Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153676/Gau-20536.inp" -scrdir="/scratch/webmo-13362/153676/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20537. 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 15-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 ----------------- 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 1.34156 B2 1.50549 B3 1.09894 B4 1.54471 B5 1.09703 B6 1.09536 B7 1.09749 B8 1.92693 B9 1.89446 B10 1.09635 B11 1.09627 B12 1.09618 B13 1.89277 B14 1.09632 B15 1.09644 B16 1.09577 B17 1.89649 B18 1.40825 B19 1.39539 B20 1.39634 B21 1.39537 B22 1.40721 B23 1.08761 B24 1.08733 B25 1.08708 B26 1.0873 B27 1.08851 B28 1.50358 B29 1.0984 B30 1.09898 B31 1.09383 B32 1.09069 B33 1.09228 A1 128.88978 A2 109.62689 A3 111.06678 A4 110.96214 A5 111.51257 A6 111.34027 A7 110.2477 A8 110.13 A9 111.057 A10 110.38767 A11 112.66115 A12 109.17602 A13 110.97715 A14 112.12919 A15 110.50963 A16 109.11224 A17 120.86927 A18 121.61617 A19 119.98173 A20 119.59977 A21 121.91426 A22 119.77323 A23 120.07423 A24 120.19383 A25 119.95193 A26 119.81701 A27 127.83149 A28 110.80925 A29 111.11706 A30 112.81166 A31 117.27958 A32 116.84909 D1 0. D2 -119.31844 D3 -60.34212 D4 120.49812 D5 -119.28768 D6 115.47684 D7 -40.01292 D8 151.03658 D9 119.18453 D10 -120.75036 D11 -120.08961 D12 58.69927 D13 120.26724 D14 -119.8667 D15 120.47174 D16 -41.1914 D17 163.75604 D18 -0.05781 D19 -0.00891 D20 -178.89466 D21 179.76189 D22 -179.87671 D23 -179.89547 D24 -179.82232 D25 -179.71188 D26 22.63657 D27 146.65607 D28 118.15902 D29 -120.98421 D30 179.77731 D31 179.69377 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) 1.3416 estimate D2E/DX2 ! ! R2 R(1,29) 1.5036 estimate D2E/DX2 ! ! R3 R(1,33) 1.0907 estimate D2E/DX2 ! ! R4 R(2,3) 1.5055 estimate D2E/DX2 ! ! R5 R(2,34) 1.0923 estimate D2E/DX2 ! ! R6 R(3,4) 1.0989 estimate D2E/DX2 ! ! R7 R(3,5) 1.5447 estimate D2E/DX2 ! ! R8 R(3,9) 1.9269 estimate D2E/DX2 ! ! R9 R(5,6) 1.097 estimate D2E/DX2 ! ! R10 R(5,7) 1.0954 estimate D2E/DX2 ! ! R11 R(5,8) 1.0975 estimate D2E/DX2 ! ! R12 R(9,10) 1.8945 estimate D2E/DX2 ! ! R13 R(9,14) 1.8928 estimate D2E/DX2 ! ! R14 R(9,18) 1.8965 estimate D2E/DX2 ! ! R15 R(10,11) 1.0963 estimate D2E/DX2 ! ! R16 R(10,12) 1.0963 estimate D2E/DX2 ! ! R17 R(10,13) 1.0962 estimate D2E/DX2 ! ! R18 R(14,15) 1.0963 estimate D2E/DX2 ! ! R19 R(14,16) 1.0964 estimate D2E/DX2 ! ! R20 R(14,17) 1.0958 estimate D2E/DX2 ! ! R21 R(18,19) 1.4082 estimate D2E/DX2 ! ! R22 R(18,23) 1.4072 estimate D2E/DX2 ! ! R23 R(19,20) 1.3954 estimate D2E/DX2 ! ! R24 R(19,28) 1.0885 estimate D2E/DX2 ! ! R25 R(20,21) 1.3963 estimate D2E/DX2 ! ! R26 R(20,27) 1.0873 estimate D2E/DX2 ! ! R27 R(21,22) 1.3954 estimate D2E/DX2 ! ! R28 R(21,26) 1.0871 estimate D2E/DX2 ! ! R29 R(22,23) 1.3965 estimate D2E/DX2 ! ! R30 R(22,25) 1.0873 estimate D2E/DX2 ! ! R31 R(23,24) 1.0876 estimate D2E/DX2 ! ! R32 R(29,30) 1.0984 estimate D2E/DX2 ! ! R33 R(29,31) 1.099 estimate D2E/DX2 ! ! R34 R(29,32) 1.0938 estimate D2E/DX2 ! ! A1 A(2,1,29) 127.8315 estimate D2E/DX2 ! ! A2 A(2,1,33) 117.2796 estimate D2E/DX2 ! ! A3 A(29,1,33) 114.8886 estimate D2E/DX2 ! ! A4 A(1,2,3) 128.8898 estimate D2E/DX2 ! ! A5 A(1,2,34) 116.8491 estimate D2E/DX2 ! ! A6 A(3,2,34) 114.2605 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.6269 estimate D2E/DX2 ! ! A8 A(2,3,5) 111.0668 estimate D2E/DX2 ! ! A9 A(2,3,9) 110.2477 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.038 estimate D2E/DX2 ! ! A11 A(4,3,9) 105.3 estimate D2E/DX2 ! ! A12 A(5,3,9) 112.3537 estimate D2E/DX2 ! ! A13 A(3,5,6) 110.9621 estimate D2E/DX2 ! ! A14 A(3,5,7) 111.5126 estimate D2E/DX2 ! ! A15 A(3,5,8) 111.3403 estimate D2E/DX2 ! ! A16 A(6,5,7) 108.0422 estimate D2E/DX2 ! ! A17 A(6,5,8) 107.1761 estimate D2E/DX2 ! ! A18 A(7,5,8) 107.6157 estimate D2E/DX2 ! ! A19 A(3,9,10) 110.13 estimate D2E/DX2 ! ! A20 A(3,9,14) 109.176 estimate D2E/DX2 ! ! A21 A(3,9,18) 109.1122 estimate D2E/DX2 ! ! A22 A(10,9,14) 109.3638 estimate D2E/DX2 ! ! A23 A(10,9,18) 109.7069 estimate D2E/DX2 ! ! A24 A(14,9,18) 109.3346 estimate D2E/DX2 ! ! A25 A(9,10,11) 111.057 estimate D2E/DX2 ! ! A26 A(9,10,12) 110.3877 estimate D2E/DX2 ! ! A27 A(9,10,13) 112.6612 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.541 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.5711 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.4052 estimate D2E/DX2 ! ! A31 A(9,14,15) 110.9771 estimate D2E/DX2 ! ! A32 A(9,14,16) 112.1292 estimate D2E/DX2 ! ! A33 A(9,14,17) 110.5096 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.524 estimate D2E/DX2 ! ! A35 A(15,14,17) 108.0638 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.4619 estimate D2E/DX2 ! ! A37 A(9,18,19) 120.8693 estimate D2E/DX2 ! ! A38 A(9,18,23) 121.9143 estimate D2E/DX2 ! ! A39 A(19,18,23) 117.2077 estimate D2E/DX2 ! ! A40 A(18,19,20) 121.6162 estimate D2E/DX2 ! ! A41 A(18,19,28) 119.817 estimate D2E/DX2 ! ! A42 A(20,19,28) 118.5662 estimate D2E/DX2 ! ! A43 A(19,20,21) 119.9817 estimate D2E/DX2 ! ! A44 A(19,20,27) 119.9519 estimate D2E/DX2 ! ! A45 A(21,20,27) 120.0661 estimate D2E/DX2 ! ! A46 A(20,21,22) 119.5998 estimate D2E/DX2 ! ! A47 A(20,21,26) 120.1938 estimate D2E/DX2 ! ! A48 A(22,21,26) 120.2063 estimate D2E/DX2 ! ! A49 A(21,22,23) 120.0257 estimate D2E/DX2 ! ! A50 A(21,22,25) 120.0742 estimate D2E/DX2 ! ! A51 A(23,22,25) 119.8999 estimate D2E/DX2 ! ! A52 A(18,23,22) 121.5688 estimate D2E/DX2 ! ! A53 A(18,23,24) 119.7732 estimate D2E/DX2 ! ! A54 A(22,23,24) 118.6575 estimate D2E/DX2 ! ! A55 A(1,29,30) 110.8093 estimate D2E/DX2 ! ! A56 A(1,29,31) 111.1171 estimate D2E/DX2 ! ! A57 A(1,29,32) 112.8117 estimate D2E/DX2 ! ! A58 A(30,29,31) 106.4705 estimate D2E/DX2 ! ! A59 A(30,29,32) 107.8091 estimate D2E/DX2 ! ! A60 A(31,29,32) 107.5386 estimate D2E/DX2 ! ! D1 D(29,1,2,3) -3.7996 estimate D2E/DX2 ! ! D2 D(29,1,2,34) 175.8942 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 175.9778 estimate D2E/DX2 ! ! D4 D(33,1,2,34) -4.3285 estimate D2E/DX2 ! ! D5 D(2,1,29,30) 126.9138 estimate D2E/DX2 ! ! D6 D(2,1,29,31) -114.9272 estimate D2E/DX2 ! ! D7 D(2,1,29,32) 5.9296 estimate D2E/DX2 ! ! D8 D(33,1,29,30) -52.868 estimate D2E/DX2 ! ! D9 D(33,1,29,31) 65.291 estimate D2E/DX2 ! ! D10 D(33,1,29,32) -173.8522 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0 Scan ! ! D12 D(1,2,3,5) -119.3184 estimate D2E/DX2 ! ! D13 D(1,2,3,9) 115.4768 estimate D2E/DX2 ! ! D14 D(34,2,3,4) -179.7003 estimate D2E/DX2 ! ! D15 D(34,2,3,5) 60.9812 estimate D2E/DX2 ! ! D16 D(34,2,3,9) -64.2235 estimate D2E/DX2 ! ! D17 D(2,3,5,6) 59.9229 estimate D2E/DX2 ! ! D18 D(2,3,5,7) -179.579 estimate D2E/DX2 ! ! D19 D(2,3,5,8) -59.3648 estimate D2E/DX2 ! ! D20 D(4,3,5,6) -60.3421 estimate D2E/DX2 ! ! D21 D(4,3,5,7) 60.156 estimate D2E/DX2 ! ! D22 D(4,3,5,8) -179.6298 estimate D2E/DX2 ! ! D23 D(9,3,5,6) -176.0624 estimate D2E/DX2 ! ! D24 D(9,3,5,7) -55.5642 estimate D2E/DX2 ! ! D25 D(9,3,5,8) 64.6499 estimate D2E/DX2 ! ! D26 D(2,3,9,10) 59.2697 estimate D2E/DX2 ! ! D27 D(2,3,9,14) -60.8199 estimate D2E/DX2 ! ! D28 D(2,3,9,18) 179.7415 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 177.4394 estimate D2E/DX2 ! ! D30 D(4,3,9,14) 57.3498 estimate D2E/DX2 ! ! D31 D(4,3,9,18) -62.0888 estimate D2E/DX2 ! ! D32 D(5,3,9,10) -65.1987 estimate D2E/DX2 ! ! D33 D(5,3,9,14) 174.7117 estimate D2E/DX2 ! ! D34 D(5,3,9,18) 55.273 estimate D2E/DX2 ! ! D35 D(3,9,10,11) 178.4115 estimate D2E/DX2 ! ! D36 D(3,9,10,12) -62.404 estimate D2E/DX2 ! ! D37 D(3,9,10,13) 57.6611 estimate D2E/DX2 ! ! D38 D(14,9,10,11) -61.6125 estimate D2E/DX2 ! ! D39 D(14,9,10,12) 57.572 estimate D2E/DX2 ! ! D40 D(14,9,10,13) 177.6371 estimate D2E/DX2 ! ! D41 D(18,9,10,11) 58.2984 estimate D2E/DX2 ! ! D42 D(18,9,10,12) 177.4829 estimate D2E/DX2 ! ! D43 D(18,9,10,13) -62.4519 estimate D2E/DX2 ! ! D44 D(3,9,14,15) 177.9681 estimate D2E/DX2 ! ! D45 D(3,9,14,16) -61.7646 estimate D2E/DX2 ! ! D46 D(3,9,14,17) 58.1014 estimate D2E/DX2 ! ! D47 D(10,9,14,15) 57.4083 estimate D2E/DX2 ! ! D48 D(10,9,14,16) 177.6756 estimate D2E/DX2 ! ! D49 D(10,9,14,17) -62.4584 estimate D2E/DX2 ! ! D50 D(18,9,14,15) -62.731 estimate D2E/DX2 ! ! D51 D(18,9,14,16) 57.5363 estimate D2E/DX2 ! ! D52 D(18,9,14,17) 177.4023 estimate D2E/DX2 ! ! D53 D(3,9,18,19) 76.6758 estimate D2E/DX2 ! ! D54 D(3,9,18,23) -102.2188 estimate D2E/DX2 ! ! D55 D(10,9,18,19) -162.5932 estimate D2E/DX2 ! ! D56 D(10,9,18,23) 18.5121 estimate D2E/DX2 ! ! D57 D(14,9,18,19) -42.6645 estimate D2E/DX2 ! ! D58 D(14,9,18,23) 138.4409 estimate D2E/DX2 ! ! D59 D(9,18,19,20) -178.8494 estimate D2E/DX2 ! ! D60 D(9,18,19,28) 1.4387 estimate D2E/DX2 ! ! D61 D(23,18,19,20) 0.0956 estimate D2E/DX2 ! ! D62 D(23,18,19,28) -179.6163 estimate D2E/DX2 ! ! D63 D(9,18,23,22) 178.8631 estimate D2E/DX2 ! ! D64 D(9,18,23,24) -1.375 estimate D2E/DX2 ! ! D65 D(19,18,23,22) -0.0701 estimate D2E/DX2 ! ! D66 D(19,18,23,24) 179.6918 estimate D2E/DX2 ! ! D67 D(18,19,20,21) -0.0578 estimate D2E/DX2 ! ! D68 D(18,19,20,27) -179.8801 estimate D2E/DX2 ! ! D69 D(28,19,20,21) 179.6576 estimate D2E/DX2 ! ! D70 D(28,19,20,27) -0.1648 estimate D2E/DX2 ! ! D71 D(19,20,21,22) -0.0089 estimate D2E/DX2 ! ! D72 D(19,20,21,26) -179.9044 estimate D2E/DX2 ! ! D73 D(27,20,21,22) 179.8132 estimate D2E/DX2 ! ! D74 D(27,20,21,26) -0.0823 estimate D2E/DX2 ! ! D75 D(20,21,22,23) 0.0338 estimate D2E/DX2 ! ! D76 D(20,21,22,25) -179.8429 estimate D2E/DX2 ! ! D77 D(26,21,22,23) 179.9293 estimate D2E/DX2 ! ! D78 D(26,21,22,25) 0.0526 estimate D2E/DX2 ! ! D79 D(21,22,23,18) 0.007 estimate D2E/DX2 ! ! D80 D(21,22,23,24) -179.7574 estimate D2E/DX2 ! ! D81 D(25,22,23,18) 179.884 estimate D2E/DX2 ! ! D82 D(25,22,23,24) 0.1195 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 1.341555 3 6 0 1.171803 0.000000 2.286736 4 1 0 2.108974 0.000000 1.712813 5 6 0 1.160851 -1.256832 3.184728 6 1 0 1.213701 -2.171141 2.580811 7 1 0 2.006663 -1.260605 3.880719 8 1 0 0.240626 -1.314351 3.780013 9 14 0 1.202643 1.632057 3.310695 10 6 0 -0.402206 1.810561 4.301446 11 1 0 -0.389030 2.721097 4.911960 12 1 0 -1.262718 1.878326 3.625620 13 1 0 -0.579600 0.963541 4.974275 14 6 0 1.379276 3.102356 2.131889 15 1 0 1.363904 4.050529 2.682031 16 1 0 2.316077 3.065690 1.563349 17 1 0 0.556097 3.115716 1.408763 18 6 0 2.684045 1.594658 4.494213 19 6 0 3.990143 1.833083 4.024727 20 6 0 5.093860 1.786071 4.877199 21 6 0 4.917313 1.498206 6.232087 22 6 0 3.633728 1.259187 6.724359 23 6 0 2.534992 1.307814 5.863785 24 1 0 1.544158 1.121893 6.271924 25 1 0 3.487097 1.036831 7.778562 26 1 0 5.774563 1.462231 6.899592 27 1 0 6.090354 1.976542 4.486112 28 1 0 4.153619 2.065140 2.973882 29 6 0 1.184948 0.078695 -0.922210 30 1 0 1.169465 -0.745070 -1.648611 31 1 0 1.170942 1.009488 -1.506314 32 1 0 2.139818 0.037719 -0.390223 33 1 0 -0.967000 -0.067997 -0.499901 34 1 0 -0.974518 0.005209 1.834876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341555 0.000000 3 C 2.569492 1.505487 0.000000 4 H 2.716891 2.141402 1.098944 0.000000 5 C 3.615203 2.514853 1.544712 2.155249 0.000000 6 H 3.584343 2.778971 2.191367 2.503755 1.097028 7 H 4.547065 3.473208 2.197020 2.509863 1.095361 8 H 4.009230 2.780557 2.196471 3.080838 1.097491 9 Si 3.882096 2.826212 1.926929 2.457291 2.891936 10 C 4.684265 3.492972 3.132841 4.035490 3.619268 11 H 5.628771 4.505941 4.090522 4.886608 4.605364 12 H 4.274071 3.215512 3.353746 4.307580 3.987140 13 H 5.099780 3.802762 3.349431 4.335202 3.340913 14 C 4.008985 3.485920 3.113139 3.214451 4.489844 15 H 5.045821 4.479274 4.074303 4.230993 5.334980 16 H 4.148099 3.848617 3.351284 3.076310 4.758951 17 H 3.464324 3.165667 3.295090 3.494504 4.758041 18 C 5.472201 4.436923 3.114926 3.257273 3.487960 19 C 5.956497 5.145954 3.784685 3.499134 4.272946 20 C 7.274925 6.452770 5.028228 4.702440 5.252836 21 C 8.078582 7.095202 5.642628 5.527678 5.566654 22 C 7.746388 6.615444 5.228682 5.387580 4.997445 23 C 6.520777 5.346693 4.045236 4.372922 3.955125 24 H 6.555921 5.286927 4.156803 4.728970 3.916125 25 H 8.587251 7.393911 6.049442 6.306152 5.636986 26 H 9.115266 8.147114 6.678469 6.517464 6.517657 27 H 7.818205 7.133538 5.738999 5.239208 6.037244 28 H 5.510111 4.917503 3.691638 3.167913 4.476227 29 C 1.503584 2.556351 3.209938 2.793450 4.318699 30 H 2.154227 3.296039 4.005258 3.568889 4.860364 31 H 2.158507 3.240453 3.925086 3.501678 5.209817 32 H 2.175435 2.753053 2.846856 2.103600 3.926133 33 H 1.090694 2.081027 3.513467 3.789768 4.417870 34 H 2.077614 1.092281 2.193377 3.085911 2.823942 6 7 8 9 10 6 H 0.000000 7 H 1.774155 0.000000 8 H 1.766083 1.769722 0.000000 9 Si 3.872619 3.055956 3.134814 0.000000 10 C 4.628789 3.925776 3.232677 1.894463 0.000000 11 H 5.651283 4.759911 4.238233 2.506687 1.096347 12 H 4.860294 4.539473 3.532290 2.497564 1.096273 13 H 4.332532 3.582101 2.699597 2.528004 1.096180 14 C 5.295160 4.742093 4.849756 1.892766 3.090209 15 H 6.224306 5.482530 5.590104 2.504042 3.280108 16 H 5.447464 4.917598 5.329715 2.519575 4.057288 17 H 5.454998 5.231338 5.034665 2.497321 3.315025 18 C 4.472613 2.997957 3.865581 1.896487 3.099794 19 C 5.082060 3.677749 4.901541 2.884512 4.401115 20 C 5.999047 4.450393 5.862621 4.197526 5.526196 21 C 6.364956 4.648855 5.982854 4.727708 5.667647 22 C 5.898531 4.133156 5.177394 4.207410 4.739544 23 C 4.962545 3.287622 4.059799 2.898026 3.364638 24 H 4.957579 3.407061 3.720766 3.024198 2.854011 25 H 6.517363 4.760574 5.661803 5.053202 5.274056 26 H 7.256358 5.542968 6.932939 5.814763 6.710005 27 H 6.679461 5.246156 6.748916 5.038848 6.497306 28 H 5.171431 4.061077 5.232812 3.001543 4.752134 29 C 4.163382 5.053422 4.994320 4.508962 5.727565 30 H 4.463592 5.616063 5.536857 5.499686 6.663676 31 H 5.179076 5.905242 5.849015 4.857178 6.070139 32 H 3.816255 4.465907 4.777646 4.137271 5.622865 33 H 4.320818 5.427230 4.618380 4.702997 5.186608 34 H 3.175094 3.830823 2.646011 3.092687 3.109792 11 12 13 14 15 11 H 0.000000 12 H 1.768690 0.000000 13 H 1.768956 1.767018 0.000000 14 C 3.316784 3.272554 4.060897 0.000000 15 H 3.132531 3.536660 4.308258 1.096324 0.000000 16 H 4.318512 4.297739 4.943520 1.096439 1.768613 17 H 3.649846 3.123087 4.316775 1.095770 1.774159 18 C 3.299571 4.051155 3.358594 3.091302 3.325368 19 C 4.555536 5.268195 4.747663 3.465620 3.690126 20 C 5.562155 6.479278 5.733597 4.802861 4.884578 21 C 5.603167 6.717957 5.664275 5.648242 5.634178 22 C 4.648070 5.827580 4.571907 5.437886 5.411479 23 C 3.384264 4.444937 3.257366 4.299199 4.360905 24 H 2.853800 3.931115 2.493856 4.592310 4.636457 25 H 5.106713 6.365201 4.940387 6.371360 6.290068 26 H 6.597371 7.772731 6.658148 6.688763 6.628802 27 H 6.535910 7.403901 6.764079 5.385544 5.467674 28 H 4.982176 5.458604 5.255326 3.079245 3.436489 29 C 6.595244 5.469232 6.218128 4.302070 5.366381 30 H 7.581841 6.373008 7.059830 5.398044 6.464521 31 H 6.823296 5.745809 6.713013 4.202382 5.179518 32 H 6.458230 5.576027 6.085246 4.041221 5.113065 33 H 6.115663 4.571165 5.583973 4.741567 5.702636 34 H 4.145756 2.607373 3.306084 3.901395 4.748738 16 17 18 19 20 16 H 0.000000 17 H 1.767464 0.000000 18 C 3.299893 4.044970 0.000000 19 C 3.221832 4.503453 1.408245 0.000000 20 C 4.509446 5.864239 2.447555 1.395389 0.000000 21 C 5.569610 6.700821 2.831430 2.417483 1.396337 22 C 5.624560 6.416702 2.447037 2.782876 2.412798 23 C 4.651000 5.199207 1.407205 2.403229 2.783863 24 H 5.152172 5.348077 2.164049 3.396841 3.871276 25 H 6.642020 7.313471 3.426808 3.870187 3.400141 26 H 6.558025 7.753425 3.918506 3.403900 2.158310 27 H 4.896321 6.433956 3.427658 2.155073 1.087303 28 H 2.523344 4.061462 2.166195 1.088508 2.141156 29 C 4.047171 3.879740 5.820917 5.951402 7.199158 30 H 5.114029 4.962804 6.745558 6.840311 8.024571 31 H 3.868091 3.648548 6.215966 6.262477 7.532703 32 H 3.607786 3.901101 5.155382 5.112614 6.287197 33 H 4.985538 4.012337 6.405913 6.975646 8.311727 34 H 4.502031 3.492794 4.794112 5.725769 7.018007 21 22 23 24 25 21 C 0.000000 22 C 1.395368 0.000000 23 C 2.418130 1.396486 0.000000 24 H 3.394315 2.142393 1.087609 0.000000 25 H 2.156379 1.087330 2.155529 2.460123 0.000000 26 H 1.087076 2.157570 3.404639 4.290236 2.487178 27 H 2.157141 3.399905 3.871147 4.958573 4.301189 28 H 3.394192 3.871165 3.397799 4.309997 4.958489 29 C 8.193261 8.115424 7.027310 7.278245 9.051041 30 H 9.010219 8.955236 7.906648 8.146214 9.870064 31 H 8.611446 8.594861 7.501200 7.787998 9.569443 32 H 7.328199 7.371637 6.393898 6.776020 8.339211 33 H 9.077323 8.667067 7.392787 7.319793 9.465335 34 H 7.501879 6.834869 5.499596 5.222845 7.503177 26 27 28 29 30 26 H 0.000000 27 H 2.487795 0.000000 28 H 4.289773 2.458787 0.000000 29 C 9.173839 7.544189 5.285689 0.000000 30 H 9.957453 8.322087 6.178178 1.098401 0.000000 31 H 9.594663 7.813129 5.484790 1.098977 1.760319 32 H 8.269342 6.568441 4.413959 1.093831 1.771406 33 H 10.126340 8.879567 6.545088 2.197895 2.518422 34 H 8.562965 7.799207 5.642556 3.502887 4.158637 31 32 33 34 31 H 0.000000 32 H 1.768818 0.000000 33 H 2.597044 3.110550 0.000000 34 H 4.095745 3.827690 2.335936 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0512848 0.3303398 0.3163019 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.4707000431 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals 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) = -796.941181986 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.11558 -10.18817 -10.18744 -10.18688 -10.18621 Alpha occ. eigenvalues -- -10.18593 -10.17760 -10.17673 -10.17647 -10.17230 Alpha occ. eigenvalues -- -10.17188 -10.17163 -10.16054 -10.15702 -5.26009 Alpha occ. eigenvalues -- -3.61904 -3.61880 -3.61857 -0.84351 -0.79442 Alpha occ. eigenvalues -- -0.74453 -0.73837 -0.73428 -0.69443 -0.67555 Alpha occ. eigenvalues -- -0.67347 -0.60701 -0.59546 -0.59123 -0.52431 Alpha occ. eigenvalues -- -0.51207 -0.47756 -0.45649 -0.43931 -0.43860 Alpha occ. eigenvalues -- -0.42354 -0.41527 -0.41425 -0.40812 -0.40286 Alpha occ. eigenvalues -- -0.39362 -0.38540 -0.38252 -0.37526 -0.37161 Alpha occ. eigenvalues -- -0.36213 -0.35723 -0.35351 -0.33690 -0.31961 Alpha occ. eigenvalues -- -0.29554 -0.28996 -0.28748 -0.24743 -0.24561 Alpha occ. eigenvalues -- -0.22082 Alpha virt. eigenvalues -- -0.00863 0.00305 0.03145 0.07372 0.08404 Alpha virt. eigenvalues -- 0.09808 0.10686 0.11279 0.12484 0.13340 Alpha virt. eigenvalues -- 0.13641 0.13948 0.14483 0.15622 0.15770 Alpha virt. eigenvalues -- 0.16254 0.17033 0.17723 0.17872 0.18300 Alpha virt. eigenvalues -- 0.18671 0.18971 0.19921 0.21283 0.21927 Alpha virt. eigenvalues -- 0.23029 0.23176 0.24336 0.24389 0.25141 Alpha virt. eigenvalues -- 0.30620 0.31045 0.31866 0.32085 0.34009 Alpha virt. eigenvalues -- 0.37037 0.39761 0.40305 0.43030 0.44455 Alpha virt. eigenvalues -- 0.46701 0.47961 0.51617 0.54154 0.54511 Alpha virt. eigenvalues -- 0.55578 0.55913 0.56280 0.56604 0.56800 Alpha virt. eigenvalues -- 0.58345 0.59589 0.60117 0.60589 0.61235 Alpha virt. eigenvalues -- 0.61694 0.62200 0.63621 0.64834 0.65431 Alpha virt. eigenvalues -- 0.66521 0.68308 0.70243 0.71378 0.72911 Alpha virt. eigenvalues -- 0.74173 0.75273 0.77613 0.78651 0.78953 Alpha virt. eigenvalues -- 0.80313 0.81977 0.82641 0.83779 0.84436 Alpha virt. eigenvalues -- 0.84532 0.85472 0.85616 0.86527 0.87365 Alpha virt. eigenvalues -- 0.88647 0.88713 0.89934 0.90365 0.91264 Alpha virt. eigenvalues -- 0.91447 0.92496 0.92712 0.93199 0.94167 Alpha virt. eigenvalues -- 0.95091 0.95294 0.95445 0.96519 0.97843 Alpha virt. eigenvalues -- 0.99360 1.00622 1.01300 1.02008 1.03425 Alpha virt. eigenvalues -- 1.04675 1.06366 1.07815 1.12700 1.13363 Alpha virt. eigenvalues -- 1.14564 1.16681 1.18035 1.23041 1.25472 Alpha virt. eigenvalues -- 1.26655 1.27731 1.29571 1.37203 1.39205 Alpha virt. eigenvalues -- 1.43975 1.44646 1.45550 1.47595 1.49161 Alpha virt. eigenvalues -- 1.49346 1.50982 1.52084 1.55953 1.57626 Alpha virt. eigenvalues -- 1.61687 1.64816 1.68133 1.73703 1.76004 Alpha virt. eigenvalues -- 1.76932 1.77881 1.81470 1.82595 1.83439 Alpha virt. eigenvalues -- 1.84008 1.85652 1.86646 1.90617 1.94846 Alpha virt. eigenvalues -- 1.95582 1.98695 1.99586 2.00651 2.04854 Alpha virt. eigenvalues -- 2.06696 2.08511 2.11267 2.13360 2.14379 Alpha virt. eigenvalues -- 2.14928 2.15679 2.16723 2.17045 2.17612 Alpha virt. eigenvalues -- 2.24293 2.26397 2.28475 2.29025 2.29764 Alpha virt. eigenvalues -- 2.29904 2.30077 2.30700 2.31404 2.33343 Alpha virt. eigenvalues -- 2.33457 2.35360 2.42289 2.51475 2.53393 Alpha virt. eigenvalues -- 2.55704 2.57905 2.58216 2.65177 2.66267 Alpha virt. eigenvalues -- 2.67721 2.69876 2.75711 2.77190 2.78372 Alpha virt. eigenvalues -- 2.83277 3.03036 3.04171 3.12725 3.39652 Alpha virt. eigenvalues -- 4.09814 4.12295 4.13185 4.19216 4.19917 Alpha virt. eigenvalues -- 4.23498 4.25676 4.31180 4.34276 4.37502 Alpha virt. eigenvalues -- 4.42822 4.56373 4.67460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846045 0.695201 -0.035545 -0.007138 -0.001111 0.001922 2 C 0.695201 4.852337 0.378317 -0.040938 -0.046398 -0.000336 3 C -0.035545 0.378317 5.161260 0.354293 0.360865 -0.033877 4 H -0.007138 -0.040938 0.354293 0.600193 -0.036696 -0.005851 5 C -0.001111 -0.046398 0.360865 -0.036696 5.100745 0.367056 6 H 0.001922 -0.000336 -0.033877 -0.005851 0.367056 0.586902 7 H -0.000088 0.004494 -0.032775 -0.001902 0.367108 -0.030821 8 H 0.000007 -0.004504 -0.039147 0.005352 0.374410 -0.033589 9 Si 0.001298 -0.010294 0.340713 -0.024005 -0.020283 0.004080 10 C 0.000075 -0.003547 -0.021578 0.001084 -0.002234 0.000022 11 H -0.000002 0.000028 0.001164 -0.000012 0.000010 0.000001 12 H 0.000072 0.000518 -0.001278 0.000015 -0.000009 -0.000004 13 H -0.000003 -0.000160 -0.001120 0.000018 0.000320 -0.000023 14 C -0.001260 -0.003637 -0.024836 -0.001153 0.000820 -0.000030 15 H 0.000013 0.000087 0.000981 -0.000005 -0.000010 0.000000 16 H 0.000075 -0.000232 -0.000757 0.000365 0.000008 -0.000001 17 H 0.001414 0.002835 -0.001784 -0.000013 0.000037 -0.000001 18 C -0.000007 0.000817 -0.018402 -0.001865 -0.004381 0.000041 19 C -0.000001 0.000023 -0.001286 0.000602 -0.000423 -0.000005 20 C 0.000000 0.000001 -0.000037 0.000003 0.000002 -0.000001 21 C 0.000000 0.000000 0.000007 -0.000001 0.000007 0.000000 22 C 0.000000 0.000000 -0.000050 0.000003 -0.000022 0.000000 23 C 0.000000 -0.000003 -0.001285 0.000029 -0.000665 0.000000 24 H 0.000000 -0.000004 0.000095 -0.000002 -0.000055 0.000005 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 0.000000 -0.000016 -0.000056 0.000282 0.000003 0.000001 29 C 0.378530 -0.038042 -0.019438 0.002636 0.000458 0.000115 30 H -0.030663 0.001009 0.000555 -0.000117 0.000023 -0.000033 31 H -0.031168 -0.001342 0.000521 -0.000302 -0.000018 0.000003 32 H -0.032570 -0.006189 0.003094 0.007913 -0.000115 -0.000079 33 H 0.359089 -0.031449 0.006137 0.000044 -0.000158 -0.000057 34 H -0.036537 0.356720 -0.065436 0.005955 -0.002728 -0.000332 7 8 9 10 11 12 1 C -0.000088 0.000007 0.001298 0.000075 -0.000002 0.000072 2 C 0.004494 -0.004504 -0.010294 -0.003547 0.000028 0.000518 3 C -0.032775 -0.039147 0.340713 -0.021578 0.001164 -0.001278 4 H -0.001902 0.005352 -0.024005 0.001084 -0.000012 0.000015 5 C 0.367108 0.374410 -0.020283 -0.002234 0.000010 -0.000009 6 H -0.030821 -0.033589 0.004080 0.000022 0.000001 -0.000004 7 H 0.560280 -0.030599 0.000459 -0.000150 -0.000007 0.000005 8 H -0.030599 0.584184 -0.004465 0.001159 -0.000017 0.000038 9 Si 0.000459 -0.004465 12.047391 0.392724 -0.021706 -0.018164 10 C -0.000150 0.001159 0.392724 5.272150 0.363294 0.360625 11 H -0.000007 -0.000017 -0.021706 0.363294 0.542563 -0.024248 12 H 0.000005 0.000038 -0.018164 0.360625 -0.024248 0.540869 13 H -0.000018 0.001917 -0.022176 0.361724 -0.025312 -0.025065 14 C 0.000039 0.000001 0.390047 -0.025482 -0.001138 -0.001266 15 H -0.000001 0.000000 -0.018371 -0.000993 0.000398 -0.000083 16 H -0.000001 0.000001 -0.021538 0.001243 -0.000005 -0.000005 17 H -0.000001 0.000000 -0.015930 -0.001191 -0.000103 0.000479 18 C 0.003795 -0.000275 0.377582 -0.028205 -0.000893 0.000982 19 C 0.000262 0.000011 -0.026029 0.000102 0.000022 0.000003 20 C -0.000020 0.000000 0.003816 -0.000034 -0.000002 0.000000 21 C -0.000024 0.000000 -0.000243 0.000001 0.000000 0.000000 22 C 0.000054 0.000006 0.004855 0.000119 -0.000028 0.000000 23 C 0.001814 0.000009 -0.026823 0.001839 -0.000066 0.000022 24 H -0.000075 -0.000001 -0.010976 0.003373 0.000495 -0.000058 25 H -0.000002 0.000000 -0.000239 0.000000 0.000001 0.000000 26 H 0.000000 0.000000 0.000029 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000230 0.000000 0.000000 0.000000 28 H -0.000024 0.000000 -0.006399 0.000063 -0.000001 -0.000001 29 C -0.000009 -0.000007 0.000086 -0.000003 0.000000 0.000001 30 H -0.000001 0.000001 0.000030 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000123 0.000001 0.000000 0.000000 32 H 0.000017 0.000005 -0.000425 0.000002 0.000000 0.000000 33 H 0.000004 0.000003 -0.000044 0.000001 0.000000 -0.000004 34 H -0.000056 0.004435 -0.005290 0.001132 0.000007 0.002132 13 14 15 16 17 18 1 C -0.000003 -0.001260 0.000013 0.000075 0.001414 -0.000007 2 C -0.000160 -0.003637 0.000087 -0.000232 0.002835 0.000817 3 C -0.001120 -0.024836 0.000981 -0.000757 -0.001784 -0.018402 4 H 0.000018 -0.001153 -0.000005 0.000365 -0.000013 -0.001865 5 C 0.000320 0.000820 -0.000010 0.000008 0.000037 -0.004381 6 H -0.000023 -0.000030 0.000000 -0.000001 -0.000001 0.000041 7 H -0.000018 0.000039 -0.000001 -0.000001 -0.000001 0.003795 8 H 0.001917 0.000001 0.000000 0.000001 0.000000 -0.000275 9 Si -0.022176 0.390047 -0.018371 -0.021538 -0.015930 0.377582 10 C 0.361724 -0.025482 -0.000993 0.001243 -0.001191 -0.028205 11 H -0.025312 -0.001138 0.000398 -0.000005 -0.000103 -0.000893 12 H -0.025065 -0.001266 -0.000083 -0.000005 0.000479 0.000982 13 H 0.547807 0.001211 -0.000003 -0.000019 -0.000008 -0.000803 14 C 0.001211 5.272402 0.361888 0.361428 0.358419 -0.025685 15 H -0.000003 0.361888 0.543851 -0.024923 -0.024867 -0.000918 16 H -0.000019 0.361428 -0.024923 0.550800 -0.024788 -0.001572 17 H -0.000008 0.358419 -0.024867 -0.024788 0.534954 0.001108 18 C -0.000803 -0.025685 -0.000918 -0.001572 0.001108 4.934717 19 C 0.000024 0.000562 -0.000126 -0.000429 0.000010 0.495116 20 C 0.000000 0.000106 -0.000006 -0.000006 0.000001 -0.025070 21 C 0.000000 0.000003 0.000000 0.000000 0.000000 -0.036429 22 C -0.000005 -0.000044 -0.000001 0.000000 0.000000 -0.026064 23 C -0.000814 -0.000344 -0.000009 0.000035 0.000004 0.497187 24 H 0.002317 0.000069 -0.000006 0.000000 -0.000002 -0.054754 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004355 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 0.004377 28 H 0.000000 0.001581 -0.000065 0.002637 -0.000075 -0.056888 29 C 0.000000 0.000064 0.000002 0.000044 0.000006 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 31 H 0.000000 0.000096 -0.000001 0.000031 -0.000024 0.000000 32 H 0.000000 0.000019 0.000000 0.000128 0.000006 0.000006 33 H 0.000000 -0.000008 0.000000 0.000001 0.000004 0.000000 34 H 0.000161 -0.000032 -0.000003 0.000002 -0.000054 -0.000025 19 20 21 22 23 24 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000023 0.000001 0.000000 0.000000 -0.000003 -0.000004 3 C -0.001286 -0.000037 0.000007 -0.000050 -0.001285 0.000095 4 H 0.000602 0.000003 -0.000001 0.000003 0.000029 -0.000002 5 C -0.000423 0.000002 0.000007 -0.000022 -0.000665 -0.000055 6 H -0.000005 -0.000001 0.000000 0.000000 0.000000 0.000005 7 H 0.000262 -0.000020 -0.000024 0.000054 0.001814 -0.000075 8 H 0.000011 0.000000 0.000000 0.000006 0.000009 -0.000001 9 Si -0.026029 0.003816 -0.000243 0.004855 -0.026823 -0.010976 10 C 0.000102 -0.000034 0.000001 0.000119 0.001839 0.003373 11 H 0.000022 -0.000002 0.000000 -0.000028 -0.000066 0.000495 12 H 0.000003 0.000000 0.000000 0.000000 0.000022 -0.000058 13 H 0.000024 0.000000 0.000000 -0.000005 -0.000814 0.002317 14 C 0.000562 0.000106 0.000003 -0.000044 -0.000344 0.000069 15 H -0.000126 -0.000006 0.000000 -0.000001 -0.000009 -0.000006 16 H -0.000429 -0.000006 0.000000 0.000000 0.000035 0.000000 17 H 0.000010 0.000001 0.000000 0.000000 0.000004 -0.000002 18 C 0.495116 -0.025070 -0.036429 -0.026064 0.497187 -0.054754 19 C 4.950581 0.516092 -0.026803 -0.052126 -0.008315 0.006657 20 C 0.516092 4.892344 0.546887 -0.027581 -0.051993 0.000310 21 C -0.026803 0.546887 4.851032 0.548216 -0.027097 0.004980 22 C -0.052126 -0.027581 0.548216 4.895036 0.511358 -0.051805 23 C -0.008315 -0.051993 -0.027097 0.511358 4.953922 0.362259 24 H 0.006657 0.000310 0.004980 -0.051805 0.362259 0.617593 25 H 0.000764 0.004598 -0.044452 0.356255 -0.040825 -0.005409 26 H 0.004749 -0.043481 0.357634 -0.043346 0.004754 -0.000192 27 H -0.040775 0.355956 -0.044379 0.004592 0.000760 0.000019 28 H 0.360047 -0.050661 0.004925 0.000338 0.006669 -0.000154 29 C -0.000001 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 -0.000004 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 -0.000002 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.378530 -0.030663 2 C 0.000000 0.000000 0.000000 -0.000016 -0.038042 0.001009 3 C 0.000000 0.000000 0.000000 -0.000056 -0.019438 0.000555 4 H 0.000000 0.000000 0.000000 0.000282 0.002636 -0.000117 5 C 0.000000 0.000000 0.000000 0.000003 0.000458 0.000023 6 H 0.000000 0.000000 0.000000 0.000001 0.000115 -0.000033 7 H -0.000002 0.000000 0.000000 -0.000024 -0.000009 -0.000001 8 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000001 9 Si -0.000239 0.000029 -0.000230 -0.006399 0.000086 0.000030 10 C 0.000000 0.000000 0.000000 0.000063 -0.000003 0.000000 11 H 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.001581 0.000064 0.000000 15 H 0.000000 0.000000 0.000000 -0.000065 0.000002 0.000000 16 H 0.000000 0.000000 0.000000 0.002637 0.000044 0.000000 17 H 0.000000 0.000000 0.000000 -0.000075 0.000006 0.000006 18 C 0.004355 0.000631 0.004377 -0.056888 0.000000 0.000000 19 C 0.000764 0.004749 -0.040775 0.360047 -0.000001 0.000000 20 C 0.004598 -0.043481 0.355956 -0.050661 0.000000 0.000000 21 C -0.044452 0.357634 -0.044379 0.004925 0.000000 0.000000 22 C 0.356255 -0.043346 0.004592 0.000338 0.000000 0.000000 23 C -0.040825 0.004754 0.000760 0.006669 0.000000 0.000000 24 H -0.005409 -0.000192 0.000019 -0.000154 0.000000 0.000000 25 H 0.603636 -0.005712 -0.000181 0.000020 0.000000 0.000000 26 H -0.005712 0.601664 -0.005686 -0.000193 0.000000 0.000000 27 H -0.000181 -0.005686 0.603816 -0.005510 0.000000 0.000000 28 H 0.000020 -0.000193 -0.005510 0.619573 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 5.113046 0.366563 30 H 0.000000 0.000000 0.000000 0.000000 0.366563 0.576500 31 H 0.000000 0.000000 0.000000 0.000000 0.370263 -0.036047 32 H 0.000000 0.000000 0.000000 0.000001 0.368535 -0.028115 33 H 0.000000 0.000000 0.000000 0.000000 -0.062944 -0.001388 34 H 0.000000 0.000000 0.000000 0.000000 0.006675 -0.000175 31 32 33 34 1 C -0.031168 -0.032570 0.359089 -0.036537 2 C -0.001342 -0.006189 -0.031449 0.356720 3 C 0.000521 0.003094 0.006137 -0.065436 4 H -0.000302 0.007913 0.000044 0.005955 5 C -0.000018 -0.000115 -0.000158 -0.002728 6 H 0.000003 -0.000079 -0.000057 -0.000332 7 H 0.000000 0.000017 0.000004 -0.000056 8 H 0.000000 0.000005 0.000003 0.004435 9 Si -0.000123 -0.000425 -0.000044 -0.005290 10 C 0.000001 0.000002 0.000001 0.001132 11 H 0.000000 0.000000 0.000000 0.000007 12 H 0.000000 0.000000 -0.000004 0.002132 13 H 0.000000 0.000000 0.000000 0.000161 14 C 0.000096 0.000019 -0.000008 -0.000032 15 H -0.000001 0.000000 0.000000 -0.000003 16 H 0.000031 0.000128 0.000001 0.000002 17 H -0.000024 0.000006 0.000004 -0.000054 18 C 0.000000 0.000006 0.000000 -0.000025 19 C 0.000000 -0.000004 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 -0.000002 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 0.000001 0.000000 0.000000 29 C 0.370263 0.368535 -0.062944 0.006675 30 H -0.036047 -0.028115 -0.001388 -0.000175 31 H 0.573160 -0.029723 -0.000522 -0.000155 32 H -0.029723 0.560943 0.004899 -0.000004 33 H -0.000522 0.004899 0.619582 -0.011246 34 H -0.000155 -0.000004 -0.011246 0.628842 Mulliken charges: 1 1 C -0.107649 2 C -0.105297 3 C -0.309315 4 H 0.141210 5 C -0.456567 6 H 0.144894 7 H 0.158244 8 H 0.141064 9 Si 0.690642 10 C -0.677315 11 H 0.165557 12 H 0.164426 13 H 0.160032 14 C -0.663840 15 H 0.163173 16 H 0.157477 17 H 0.169561 18 C -0.038476 19 C -0.179304 20 C -0.121223 21 C -0.134264 22 C -0.119760 23 C -0.182423 24 H 0.125322 25 H 0.127191 26 H 0.129149 27 H 0.127243 28 H 0.123904 29 C -0.486581 30 H 0.151853 31 H 0.155351 32 H 0.151655 33 H 0.118057 34 H 0.116012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010408 2 C 0.010714 3 C -0.168105 5 C -0.012366 9 Si 0.690642 10 C -0.187300 14 C -0.173629 18 C -0.038476 19 C -0.055400 20 C 0.006020 21 C -0.005115 22 C 0.007431 23 C -0.057101 29 C -0.027722 Electronic spatial extent (au): = 10190.8924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1720 Y= 0.1421 Z= 0.0209 Tot= 0.2241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4917 YY= -96.8978 ZZ= -88.3532 XY= 0.6504 XZ= 0.4808 YZ= -0.6860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7559 YY= -5.6503 ZZ= 2.8944 XY= 0.6504 XZ= 0.4808 YZ= -0.6860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -488.4436 YYY= -311.0057 ZZZ= -871.4235 XYY= -186.3624 XXY= -89.2357 XXZ= -287.9116 XZZ= -160.8296 YZZ= -106.4171 YYZ= -327.4440 XYZ= -0.3671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3483.3765 YYYY= -1543.7003 ZZZZ= -8341.5529 XXXY= -641.5507 XXXZ= -2162.8945 YYYX= -792.0552 YYYZ= -1309.1549 ZZZX= -2166.3356 ZZZY= -1278.0834 XXYY= -913.3403 XXZZ= -1954.1969 YYZZ= -1849.5985 XXYZ= -380.0846 YYXZ= -863.6699 ZZXY= -251.1328 N-N= 9.724707000431D+02 E-N=-3.807355891557D+03 KE= 7.906667315656D+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 0.000346601 0.000638677 0.000230796 2 6 -0.000306975 0.000459211 0.000111688 3 6 0.000849126 0.003545755 0.000083660 4 1 -0.000107109 -0.000506392 -0.000013126 5 6 -0.000808749 -0.000404777 0.000250287 6 1 -0.000100339 0.000149995 -0.000079418 7 1 0.000122809 0.000228118 0.000050235 8 1 0.000017040 -0.000124586 -0.000077107 9 14 0.000848329 -0.000522270 -0.000394437 10 6 -0.000021063 -0.000018646 0.000073123 11 1 -0.000007185 0.000021643 -0.000085779 12 1 -0.000178170 0.000162957 0.000214469 13 1 -0.000061048 -0.000069608 -0.000093500 14 6 -0.000074306 0.000048551 0.000165776 15 1 -0.000008401 0.000019755 -0.000061998 16 1 -0.000069085 -0.000101557 -0.000030116 17 1 0.000006392 0.000043195 -0.000163782 18 6 -0.000113554 -0.000010757 0.000077445 19 6 -0.000016888 -0.000017232 -0.000014820 20 6 -0.000006576 -0.000043652 0.000015525 21 6 -0.000002229 -0.000003436 -0.000008812 22 6 0.000024060 0.000023939 0.000027582 23 6 0.000041827 0.000073418 -0.000043182 24 1 0.000008989 -0.000009913 0.000159505 25 1 0.000005644 0.000008162 -0.000000682 26 1 0.000009043 0.000008352 -0.000008361 27 1 0.000005362 -0.000000790 -0.000006874 28 1 0.000064427 -0.000038621 0.000026063 29 6 0.000214264 -0.002506707 -0.000074346 30 1 0.000335033 0.000073733 -0.000191710 31 1 -0.000510363 0.000014709 0.000260543 32 1 0.000027289 0.000001536 -0.000002280 33 1 -0.000251322 0.002799214 -0.000030852 34 1 -0.000282876 -0.003941977 -0.000365517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003941977 RMS 0.000681570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620727 RMS 0.000409501 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00412 0.00719 0.00814 0.00841 Eigenvalues --- 0.00863 0.01233 0.01506 0.01597 0.02006 Eigenvalues --- 0.02056 0.02070 0.02111 0.02141 0.02143 Eigenvalues --- 0.02143 0.02146 0.02862 0.03797 0.04191 Eigenvalues --- 0.04906 0.05080 0.05343 0.05421 0.05569 Eigenvalues --- 0.05662 0.05751 0.05752 0.05886 0.05886 Eigenvalues --- 0.06942 0.07240 0.15164 0.15259 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17051 0.18131 Eigenvalues --- 0.18215 0.19783 0.19893 0.19986 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23460 0.24995 Eigenvalues --- 0.28106 0.31808 0.32004 0.33796 0.33799 Eigenvalues --- 0.33860 0.33961 0.34013 0.34079 0.34089 Eigenvalues --- 0.34092 0.34098 0.34108 0.34154 0.34200 Eigenvalues --- 0.34374 0.34550 0.34733 0.34986 0.35090 Eigenvalues --- 0.35123 0.35126 0.35153 0.41318 0.41487 Eigenvalues --- 0.44848 0.45520 0.46268 0.46352 0.56858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.08311907D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02468707 RMS(Int)= 0.00040438 Iteration 2 RMS(Cart)= 0.00048086 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004364 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53517 -0.00020 0.00000 -0.00034 -0.00034 2.53483 R2 2.84136 -0.00007 0.00000 -0.00023 -0.00023 2.84113 R3 2.06111 0.00006 0.00000 0.00018 0.00018 2.06129 R4 2.84496 0.00037 0.00000 0.00116 0.00116 2.84612 R5 2.06411 0.00007 0.00000 0.00020 0.00020 2.06431 R6 2.07670 -0.00008 0.00000 -0.00025 -0.00025 2.07646 R7 2.91908 0.00022 0.00000 0.00077 0.00077 2.91985 R8 3.64137 -0.00042 0.00000 -0.00228 -0.00228 3.63909 R9 2.07308 -0.00008 0.00000 -0.00025 -0.00025 2.07283 R10 2.06993 0.00013 0.00000 0.00038 0.00038 2.07031 R11 2.07396 -0.00005 0.00000 -0.00016 -0.00016 2.07380 R12 3.58002 0.00030 0.00000 0.00149 0.00149 3.58150 R13 3.57681 0.00004 0.00000 0.00022 0.00022 3.57703 R14 3.58384 0.00015 0.00000 0.00075 0.00075 3.58459 R15 2.07180 -0.00003 0.00000 -0.00010 -0.00010 2.07170 R16 2.07165 0.00002 0.00000 0.00005 0.00005 2.07170 R17 2.07148 0.00001 0.00000 0.00003 0.00003 2.07151 R18 2.07175 -0.00001 0.00000 -0.00004 -0.00004 2.07171 R19 2.07197 -0.00005 0.00000 -0.00013 -0.00013 2.07184 R20 2.07071 0.00011 0.00000 0.00031 0.00031 2.07102 R21 2.66120 0.00006 0.00000 0.00015 0.00015 2.66135 R22 2.65923 0.00015 0.00000 0.00037 0.00037 2.65960 R23 2.63690 -0.00003 0.00000 -0.00008 -0.00008 2.63682 R24 2.05698 -0.00002 0.00000 -0.00006 -0.00006 2.05692 R25 2.63869 -0.00008 0.00000 -0.00018 -0.00018 2.63851 R26 2.05470 0.00001 0.00000 0.00003 0.00003 2.05473 R27 2.63686 -0.00002 0.00000 -0.00005 -0.00005 2.63681 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63898 0.00007 0.00000 0.00016 0.00016 2.63913 R30 2.05476 -0.00001 0.00000 -0.00002 -0.00002 2.05474 R31 2.05528 0.00005 0.00000 0.00015 0.00015 2.05543 R32 2.07568 0.00007 0.00000 0.00020 0.00020 2.07588 R33 2.07676 -0.00012 0.00000 -0.00035 -0.00035 2.07641 R34 2.06704 0.00002 0.00000 0.00006 0.00006 2.06710 A1 2.23108 0.00018 0.00000 0.00082 0.00080 2.23188 A2 2.04691 -0.00009 0.00000 -0.00039 -0.00041 2.04651 A3 2.00518 -0.00009 0.00000 -0.00039 -0.00041 2.00477 A4 2.24955 -0.00043 0.00000 -0.00188 -0.00221 2.24734 A5 2.03940 -0.00025 0.00000 -0.00181 -0.00214 2.03727 A6 1.99422 0.00068 0.00000 0.00390 0.00357 1.99779 A7 1.91335 -0.00003 0.00000 -0.00160 -0.00159 1.91176 A8 1.93848 -0.00081 0.00000 -0.00312 -0.00313 1.93535 A9 1.92419 0.00078 0.00000 0.00403 0.00403 1.92822 A10 1.88562 0.00026 0.00000 0.00462 0.00461 1.89023 A11 1.83783 -0.00031 0.00000 -0.00559 -0.00558 1.83225 A12 1.96094 0.00014 0.00000 0.00150 0.00151 1.96245 A13 1.93665 -0.00019 0.00000 -0.00133 -0.00133 1.93533 A14 1.94626 -0.00029 0.00000 -0.00165 -0.00165 1.94461 A15 1.94325 0.00020 0.00000 0.00129 0.00129 1.94455 A16 1.88569 0.00025 0.00000 0.00145 0.00145 1.88714 A17 1.87058 -0.00003 0.00000 -0.00043 -0.00043 1.87015 A18 1.87825 0.00008 0.00000 0.00078 0.00078 1.87903 A19 1.92213 0.00019 0.00000 0.00173 0.00173 1.92386 A20 1.90548 -0.00023 0.00000 -0.00205 -0.00205 1.90343 A21 1.90437 0.00009 0.00000 0.00106 0.00106 1.90542 A22 1.90876 0.00001 0.00000 -0.00040 -0.00040 1.90836 A23 1.91475 -0.00012 0.00000 -0.00020 -0.00020 1.91454 A24 1.90825 0.00007 0.00000 -0.00015 -0.00015 1.90810 A25 1.93831 -0.00010 0.00000 -0.00083 -0.00083 1.93748 A26 1.92663 0.00042 0.00000 0.00262 0.00262 1.92924 A27 1.96631 -0.00006 0.00000 -0.00020 -0.00020 1.96611 A28 1.87694 -0.00020 0.00000 -0.00156 -0.00156 1.87539 A29 1.87747 0.00008 0.00000 0.00049 0.00049 1.87796 A30 1.87457 -0.00016 0.00000 -0.00063 -0.00063 1.87394 A31 1.93692 0.00011 0.00000 0.00097 0.00097 1.93789 A32 1.95702 -0.00013 0.00000 -0.00103 -0.00103 1.95599 A33 1.92876 0.00013 0.00000 0.00072 0.00072 1.92947 A34 1.87665 0.00003 0.00000 0.00039 0.00039 1.87704 A35 1.88607 -0.00007 0.00000 -0.00003 -0.00003 1.88604 A36 1.87556 -0.00007 0.00000 -0.00107 -0.00107 1.87450 A37 2.10957 -0.00026 0.00000 -0.00103 -0.00103 2.10854 A38 2.12781 0.00037 0.00000 0.00148 0.00148 2.12929 A39 2.04566 -0.00012 0.00000 -0.00042 -0.00042 2.04524 A40 2.12260 0.00008 0.00000 0.00035 0.00035 2.12296 A41 2.09120 0.00002 0.00000 0.00022 0.00022 2.09142 A42 2.06937 -0.00011 0.00000 -0.00058 -0.00058 2.06880 A43 2.09408 0.00002 0.00000 0.00001 0.00001 2.09408 A44 2.09356 -0.00002 0.00000 -0.00006 -0.00006 2.09350 A45 2.09555 0.00000 0.00000 0.00005 0.00005 2.09560 A46 2.08741 -0.00001 0.00000 -0.00012 -0.00012 2.08729 A47 2.09778 -0.00001 0.00000 -0.00006 -0.00006 2.09772 A48 2.09800 0.00003 0.00000 0.00018 0.00018 2.09818 A49 2.09484 0.00004 0.00000 0.00020 0.00020 2.09504 A50 2.09569 -0.00003 0.00000 -0.00016 -0.00016 2.09553 A51 2.09265 -0.00001 0.00000 -0.00004 -0.00004 2.09261 A52 2.12178 -0.00002 0.00000 -0.00002 -0.00002 2.12176 A53 2.09044 0.00016 0.00000 0.00097 0.00097 2.09141 A54 2.07096 -0.00015 0.00000 -0.00096 -0.00096 2.07001 A55 1.93399 0.00072 0.00000 0.00506 0.00506 1.93904 A56 1.93936 -0.00095 0.00000 -0.00671 -0.00671 1.93265 A57 1.96893 0.00009 0.00000 0.00071 0.00070 1.96963 A58 1.85826 0.00006 0.00000 0.00004 0.00005 1.85831 A59 1.88162 -0.00021 0.00000 0.00008 0.00007 1.88169 A60 1.87690 0.00031 0.00000 0.00085 0.00085 1.87775 D1 -0.06631 0.00194 0.00000 0.04600 0.04605 -0.02027 D2 3.06993 0.00242 0.00000 0.09681 0.09676 -3.11649 D3 3.07139 0.00214 0.00000 0.05774 0.05779 3.12918 D4 -0.07555 0.00262 0.00000 0.10855 0.10851 0.03296 D5 2.21506 0.00019 0.00000 0.00369 0.00370 2.21876 D6 -2.00586 0.00012 0.00000 0.00271 0.00270 -2.00315 D7 0.10349 -0.00011 0.00000 -0.00053 -0.00053 0.10296 D8 -0.92272 0.00000 0.00000 -0.00781 -0.00781 -0.93053 D9 1.13954 -0.00008 0.00000 -0.00880 -0.00880 1.13074 D10 -3.03429 -0.00030 0.00000 -0.01204 -0.01204 -3.04633 D11 0.00000 -0.00038 0.00000 0.00000 0.00001 0.00001 D12 -2.08250 -0.00017 0.00000 -0.00275 -0.00274 -2.08524 D13 2.01545 -0.00033 0.00000 -0.00539 -0.00537 2.01008 D14 -3.13636 -0.00085 0.00000 -0.04971 -0.04975 3.09708 D15 1.06432 -0.00064 0.00000 -0.05246 -0.05249 1.01183 D16 -1.12091 -0.00079 0.00000 -0.05510 -0.05512 -1.17603 D17 1.04585 -0.00028 0.00000 0.00440 0.00440 1.05025 D18 -3.13424 -0.00029 0.00000 0.00422 0.00422 -3.13002 D19 -1.03611 -0.00025 0.00000 0.00497 0.00497 -1.03114 D20 -1.05317 0.00009 0.00000 0.00531 0.00532 -1.04785 D21 1.04992 0.00008 0.00000 0.00513 0.00514 1.05506 D22 -3.13513 0.00012 0.00000 0.00588 0.00589 -3.12925 D23 -3.07287 0.00023 0.00000 0.00844 0.00844 -3.06443 D24 -0.96978 0.00022 0.00000 0.00826 0.00826 -0.96152 D25 1.12835 0.00026 0.00000 0.00901 0.00901 1.13736 D26 1.03445 -0.00015 0.00000 0.01100 0.01100 1.04545 D27 -1.06151 -0.00013 0.00000 0.01171 0.01171 -1.04980 D28 3.13708 -0.00012 0.00000 0.01248 0.01248 -3.13362 D29 3.09690 0.00004 0.00000 0.00799 0.00800 3.10490 D30 1.00094 0.00005 0.00000 0.00871 0.00871 1.00965 D31 -1.08365 0.00006 0.00000 0.00948 0.00949 -1.07417 D32 -1.13793 0.00023 0.00000 0.01094 0.01094 -1.12700 D33 3.04929 0.00025 0.00000 0.01165 0.01165 3.06094 D34 0.96470 0.00025 0.00000 0.01243 0.01242 0.97712 D35 3.11387 0.00008 0.00000 -0.00279 -0.00279 3.11108 D36 -1.08916 0.00003 0.00000 -0.00357 -0.00357 -1.09273 D37 1.00638 0.00008 0.00000 -0.00268 -0.00268 1.00370 D38 -1.07534 -0.00009 0.00000 -0.00450 -0.00450 -1.07984 D39 1.00482 -0.00013 0.00000 -0.00528 -0.00528 0.99954 D40 3.10035 -0.00008 0.00000 -0.00439 -0.00439 3.09596 D41 1.01750 -0.00007 0.00000 -0.00505 -0.00505 1.01245 D42 3.09766 -0.00012 0.00000 -0.00583 -0.00583 3.09183 D43 -1.08999 -0.00007 0.00000 -0.00495 -0.00495 -1.09494 D44 3.10613 0.00004 0.00000 0.00055 0.00055 3.10668 D45 -1.07800 0.00007 0.00000 0.00103 0.00103 -1.07697 D46 1.01406 -0.00002 0.00000 -0.00052 -0.00052 1.01354 D47 1.00196 -0.00005 0.00000 -0.00006 -0.00006 1.00190 D48 3.10102 -0.00002 0.00000 0.00041 0.00041 3.10144 D49 -1.09010 -0.00011 0.00000 -0.00113 -0.00113 -1.09124 D50 -1.09486 0.00005 0.00000 0.00052 0.00052 -1.09434 D51 1.00420 0.00008 0.00000 0.00100 0.00100 1.00519 D52 3.09625 -0.00002 0.00000 -0.00055 -0.00055 3.09571 D53 1.33825 -0.00020 0.00000 -0.01003 -0.01003 1.32822 D54 -1.78406 -0.00024 0.00000 -0.01225 -0.01225 -1.79630 D55 -2.83779 0.00001 0.00000 -0.00737 -0.00737 -2.84516 D56 0.32310 -0.00003 0.00000 -0.00959 -0.00959 0.31351 D57 -0.74464 -0.00001 0.00000 -0.00808 -0.00808 -0.75271 D58 2.41625 -0.00005 0.00000 -0.01030 -0.01030 2.40595 D59 -3.12151 -0.00003 0.00000 -0.00179 -0.00179 -3.12330 D60 0.02511 -0.00005 0.00000 -0.00241 -0.00241 0.02270 D61 0.00167 0.00000 0.00000 0.00035 0.00035 0.00201 D62 -3.13490 -0.00001 0.00000 -0.00027 -0.00027 -3.13517 D63 3.12175 0.00005 0.00000 0.00260 0.00260 3.12435 D64 -0.02400 0.00001 0.00000 0.00103 0.00103 -0.02297 D65 -0.00122 0.00002 0.00000 0.00046 0.00046 -0.00076 D66 3.13621 -0.00002 0.00000 -0.00111 -0.00111 3.13510 D67 -0.00101 -0.00002 0.00000 -0.00088 -0.00088 -0.00189 D68 -3.13950 0.00000 0.00000 -0.00009 -0.00009 -3.13959 D69 3.13562 -0.00001 0.00000 -0.00027 -0.00027 3.13534 D70 -0.00288 0.00001 0.00000 0.00052 0.00052 -0.00236 D71 -0.00016 0.00001 0.00000 0.00061 0.00061 0.00045 D72 -3.13992 0.00002 0.00000 0.00091 0.00091 -3.13902 D73 3.13833 0.00000 0.00000 -0.00019 -0.00019 3.13814 D74 -0.00144 0.00000 0.00000 0.00011 0.00011 -0.00132 D75 0.00059 0.00000 0.00000 0.00019 0.00019 0.00078 D76 -3.13885 0.00001 0.00000 0.00038 0.00038 -3.13847 D77 3.14036 0.00000 0.00000 -0.00011 -0.00011 3.14024 D78 0.00092 0.00000 0.00000 0.00008 0.00008 0.00100 D79 0.00012 -0.00002 0.00000 -0.00073 -0.00073 -0.00061 D80 -3.13736 0.00001 0.00000 0.00082 0.00081 -3.13654 D81 3.13957 -0.00002 0.00000 -0.00093 -0.00093 3.13864 D82 0.00209 0.00001 0.00000 0.00062 0.00062 0.00271 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.146209 0.001800 NO RMS Displacement 0.024732 0.001200 NO Predicted change in Energy=-4.713046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012901 0.020308 -0.008970 2 6 0 -0.000222 0.010804 1.332306 3 6 0 1.164860 0.007077 2.286720 4 1 0 2.105332 0.013525 1.718510 5 6 0 1.144138 -1.256024 3.176406 6 1 0 1.205878 -2.165325 2.566044 7 1 0 1.981881 -1.261885 3.882386 8 1 0 0.216778 -1.320112 3.759671 9 14 0 1.195631 1.632655 3.318684 10 6 0 -0.405756 1.805173 4.317569 11 1 0 -0.388747 2.711560 4.934042 12 1 0 -1.270642 1.879160 3.647964 13 1 0 -0.580686 0.953503 4.985181 14 6 0 1.363727 3.107405 2.144010 15 1 0 1.349012 4.054191 2.696511 16 1 0 2.297966 3.073442 1.571236 17 1 0 0.537950 3.121509 1.423615 18 6 0 2.682514 1.595149 4.495940 19 6 0 3.986644 1.829071 4.018547 20 6 0 5.094934 1.784376 4.865122 21 6 0 4.925300 1.504452 6.222457 22 6 0 3.643993 1.270301 6.722854 23 6 0 2.540575 1.315601 5.867974 24 1 0 1.551982 1.134183 6.283708 25 1 0 3.502740 1.054479 7.779139 26 1 0 5.786113 1.471153 6.885503 27 1 0 6.089560 1.971223 4.467551 28 1 0 4.145374 2.055220 2.965723 29 6 0 1.208286 0.053882 -0.920195 30 1 0 1.166474 -0.759382 -1.657466 31 1 0 1.235273 0.991761 -1.492027 32 1 0 2.156090 -0.031785 -0.380871 33 1 0 -0.951733 0.009374 -0.518069 34 1 0 -0.979537 -0.039380 1.813688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.568537 1.506100 0.000000 4 H 2.713393 2.140682 1.098814 0.000000 5 C 3.613218 2.512990 1.545119 2.158960 0.000000 6 H 3.582022 2.777107 2.190669 2.504938 1.096897 7 H 4.545719 3.471510 2.196346 2.514810 1.095562 8 H 4.005115 2.776784 2.197697 3.084082 1.097407 9 Si 3.882241 2.829517 1.925721 2.451469 2.892639 10 C 4.698932 3.506567 3.134379 4.033693 3.615986 11 H 5.642475 4.518577 4.090994 4.882568 4.602254 12 H 4.298370 3.235273 3.359963 4.312840 3.985336 13 H 5.115149 3.816951 3.350276 4.332366 3.335970 14 C 3.998778 3.479678 3.109976 3.209848 4.489273 15 H 5.037563 4.475541 4.071975 4.225576 5.335790 16 H 4.127978 3.836471 3.346408 3.069510 4.759429 17 H 3.456215 3.158235 3.292059 3.493310 4.754212 18 C 5.468197 4.440248 3.115429 3.247891 3.498136 19 C 5.939962 5.139755 3.779067 3.482199 4.278650 20 C 7.259185 6.448795 5.025179 4.687729 5.263514 21 C 8.072486 7.099671 5.645623 5.519114 5.585323 22 C 7.750146 6.627567 5.236518 5.384276 5.020845 23 C 6.527281 5.360077 4.053419 4.370685 3.975906 24 H 6.573226 5.309210 4.170869 4.733192 3.941415 25 H 8.596693 7.410915 6.060478 6.306153 5.664501 26 H 9.108715 8.151827 6.681938 6.509274 6.537799 27 H 7.795582 7.124497 5.732937 5.221483 6.044781 28 H 5.483338 4.902413 3.679592 3.144174 4.473940 29 C 1.503464 2.556581 3.207550 2.787307 4.301407 30 H 2.157819 3.300469 4.017968 3.588322 4.859369 31 H 2.153455 3.235054 3.905571 3.467203 5.182191 32 H 2.175840 2.754354 2.846065 2.100483 3.895770 33 H 1.090789 2.080688 3.513804 3.787869 4.432049 34 H 2.076194 1.092385 2.196442 3.086790 2.801288 6 7 8 9 10 6 H 0.000000 7 H 1.775145 0.000000 8 H 1.765630 1.770321 0.000000 9 Si 3.871850 3.051936 3.141887 0.000000 10 C 4.629261 3.911144 3.235151 1.895251 0.000000 11 H 5.651039 4.744905 4.242662 2.506725 1.096296 12 H 4.864315 4.527695 3.529906 2.500338 1.096299 13 H 4.332565 3.562422 2.703173 2.528589 1.096198 14 C 5.291948 4.742865 4.850645 1.892882 3.090508 15 H 6.222530 5.483383 5.594228 2.504887 3.281025 16 H 5.443067 4.923047 5.331408 2.518846 4.057212 17 H 5.449943 5.229210 5.028747 2.498102 3.316367 18 C 4.477289 3.004992 3.888533 1.896882 3.100539 19 C 5.079135 3.686681 4.918968 2.884118 4.402631 20 C 6.000887 4.465039 5.886957 4.197505 5.527915 21 C 6.377360 4.668219 6.017778 4.728505 5.669144 22 C 5.918361 4.152450 5.218859 4.208818 4.740459 23 C 4.980060 3.301232 4.097798 2.899703 3.365161 24 H 4.982727 3.419401 3.765248 3.027678 2.854588 25 H 6.543628 4.781552 5.708971 5.054968 5.274690 26 H 7.270505 5.564206 6.969897 5.815566 6.711565 27 H 6.676609 5.260079 6.769309 5.038359 6.499170 28 H 5.158815 4.064992 5.239950 3.000687 4.754240 29 C 4.132643 5.039293 4.977157 4.523359 5.753809 30 H 4.451546 5.622042 5.528265 5.521301 6.689536 31 H 5.141594 5.875428 5.827728 4.853376 6.091471 32 H 3.760213 4.440592 4.750243 4.168879 5.657986 33 H 4.346994 5.439320 4.629472 4.686885 5.187136 34 H 3.140337 3.813663 2.618834 3.129228 3.162439 11 12 13 14 15 11 H 0.000000 12 H 1.767661 0.000000 13 H 1.769243 1.766644 0.000000 14 C 3.318454 3.272670 4.061071 0.000000 15 H 3.135125 3.535337 4.309990 1.096302 0.000000 16 H 4.319473 4.298148 4.943259 1.096369 1.768792 17 H 3.653754 3.124446 4.316984 1.095936 1.774256 18 C 3.297113 4.053045 3.361480 3.091552 3.326118 19 C 4.556419 5.270568 4.749895 3.468100 3.695408 20 C 5.561940 6.481590 5.737371 4.803827 4.887418 21 C 5.599662 6.719979 5.670122 5.646945 5.632343 22 C 4.641128 5.829176 4.579060 5.435106 5.406331 23 C 3.376664 4.446506 3.263849 4.296911 4.356360 24 H 2.841857 3.933109 2.503417 4.589788 4.629863 25 H 5.097467 6.366465 4.948815 6.367461 6.282509 26 H 6.593611 7.774697 6.664482 6.687045 6.626281 27 H 6.537138 7.406266 6.767266 5.387323 5.472489 28 H 4.986312 5.461655 5.256200 3.085427 3.447897 29 C 6.624640 5.508611 6.235640 4.328685 5.394705 30 H 7.610133 6.406951 7.078933 5.426064 6.493144 31 H 6.847591 5.786760 6.727064 4.208707 5.189920 32 H 6.500033 5.623674 6.103708 4.105773 5.178499 33 H 6.110996 4.577514 5.595965 4.695298 5.655750 34 H 4.201584 2.670226 3.347128 3.937291 4.791539 16 17 18 19 20 16 H 0.000000 17 H 1.766850 0.000000 18 C 3.299564 4.045752 0.000000 19 C 3.223263 4.505281 1.408324 0.000000 20 C 4.509368 5.864980 2.447830 1.395347 0.000000 21 C 5.567627 6.700194 2.831814 2.417368 1.396242 22 C 5.621590 6.415326 2.447266 2.782608 2.412607 23 C 4.648744 5.198474 1.407398 2.403153 2.783920 24 H 5.150205 5.347732 2.164881 3.397264 3.871388 25 H 6.638204 7.311312 3.427023 3.869910 3.399901 26 H 6.555603 7.752361 3.918891 3.403767 2.158188 27 H 4.896908 6.434989 3.427856 2.155010 1.087316 28 H 2.528692 4.065535 2.166377 1.088476 2.140733 29 C 4.063542 3.918307 5.820942 5.938159 7.181262 30 H 5.137639 4.994939 6.760666 6.846209 8.027930 31 H 3.853089 3.677370 6.189857 6.215911 7.479208 32 H 3.670597 3.977160 5.167913 5.115525 6.281376 33 H 4.930949 3.959126 6.392396 6.948363 8.288037 34 H 4.526640 3.527909 4.824601 5.745908 7.038219 21 22 23 24 25 21 C 0.000000 22 C 1.395339 0.000000 23 C 2.418313 1.396568 0.000000 24 H 3.394131 2.141935 1.087687 0.000000 25 H 2.156250 1.087322 2.155574 2.459293 0.000000 26 H 1.087078 2.157655 3.404861 4.289938 2.487166 27 H 2.157098 3.399777 3.871217 4.958697 4.301008 28 H 3.393810 3.870855 3.397864 4.310803 4.958169 29 C 8.181553 8.113478 7.031796 7.292557 9.052299 30 H 9.019252 8.971481 7.926282 8.172910 9.889274 31 H 8.566937 8.565266 7.481864 7.783486 9.544624 32 H 7.323420 7.373750 6.404009 6.792720 8.341415 33 H 9.066944 8.668426 7.394863 7.334710 9.475138 34 H 7.529127 6.869658 5.537544 5.269432 7.541481 26 27 28 29 30 26 H 0.000000 27 H 2.487698 0.000000 28 H 4.289270 2.458130 0.000000 29 C 9.159370 7.518699 5.266136 0.000000 30 H 9.964872 8.319184 6.178163 1.098506 0.000000 31 H 9.545835 7.748549 5.428735 1.098789 1.760285 32 H 8.260513 6.556785 4.417299 1.093865 1.771562 33 H 10.116731 8.847885 6.504060 2.197583 2.525076 34 H 8.589472 7.813939 5.655019 3.502768 4.143992 31 32 33 34 31 H 0.000000 32 H 1.769242 0.000000 33 H 2.587793 3.111122 0.000000 34 H 4.110521 3.827310 2.332433 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0467447 0.3307391 0.3158878 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.1641350486 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001807 0.002707 0.000960 Rot= 1.000000 -0.000089 -0.000173 -0.000193 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) = -796.941599144 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 0.000104793 0.000778714 0.000047147 2 6 0.000071669 -0.002485749 0.000050875 3 6 -0.000365556 0.001505536 -0.000084163 4 1 0.000042646 -0.000824267 0.000053484 5 6 0.000215585 0.000032784 0.000217215 6 1 0.000034080 0.000037482 0.000016834 7 1 -0.000010524 -0.000126213 0.000113207 8 1 -0.000012445 0.000123396 -0.000074193 9 14 -0.000166296 0.000004108 -0.000272531 10 6 0.000067929 -0.000007530 0.000055701 11 1 0.000039865 0.000022134 0.000048556 12 1 -0.000000919 0.000013240 -0.000025110 13 1 -0.000008699 -0.000032274 -0.000016696 14 6 -0.000088574 0.000050737 0.000063218 15 1 0.000040020 0.000005217 -0.000034527 16 1 0.000040127 -0.000029360 -0.000030507 17 1 0.000040658 -0.000046646 -0.000007465 18 6 -0.000094030 -0.000157181 0.000092966 19 6 -0.000021573 -0.000118731 -0.000065354 20 6 0.000010189 0.000029192 -0.000009511 21 6 -0.000004727 -0.000018187 0.000025943 22 6 0.000015889 0.000027839 -0.000008837 23 6 -0.000003865 0.000159026 -0.000044806 24 1 0.000000767 -0.000034007 -0.000012265 25 1 -0.000013793 -0.000007860 -0.000004125 26 1 -0.000001229 -0.000009985 0.000001534 27 1 -0.000005355 -0.000010846 -0.000007171 28 1 0.000022466 -0.000018917 -0.000018491 29 6 0.000021994 0.000865153 -0.000039199 30 1 -0.000351718 -0.000015003 0.000391602 31 1 0.000378658 0.000025293 -0.000438724 32 1 -0.000026892 -0.000060019 0.000005299 33 1 0.000013299 -0.000085518 -0.000044301 34 1 0.000015559 0.000408442 0.000054392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485749 RMS 0.000340540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921348 RMS 0.000175852 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.17D-04 DEPred=-4.71D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8199D-01 Trust test= 8.85D-01 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00409 0.00717 0.00805 0.00840 Eigenvalues --- 0.00863 0.01268 0.01506 0.01594 0.02006 Eigenvalues --- 0.02056 0.02070 0.02111 0.02141 0.02143 Eigenvalues --- 0.02143 0.02146 0.02942 0.03782 0.04317 Eigenvalues --- 0.04904 0.05088 0.05350 0.05426 0.05555 Eigenvalues --- 0.05660 0.05755 0.05767 0.05878 0.05879 Eigenvalues --- 0.07033 0.07250 0.15144 0.15262 0.15971 Eigenvalues --- 0.15995 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 0.16436 0.17373 0.18142 Eigenvalues --- 0.18203 0.19788 0.19896 0.19987 0.21980 Eigenvalues --- 0.22000 0.22000 0.22005 0.23461 0.24980 Eigenvalues --- 0.28102 0.31826 0.32006 0.33799 0.33808 Eigenvalues --- 0.33872 0.33961 0.34012 0.34080 0.34090 Eigenvalues --- 0.34092 0.34098 0.34108 0.34155 0.34199 Eigenvalues --- 0.34374 0.34550 0.34732 0.34986 0.35090 Eigenvalues --- 0.35123 0.35126 0.35153 0.41322 0.41487 Eigenvalues --- 0.44849 0.45521 0.46268 0.46352 0.56862 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2 1 RFO step: Lambda=-1.08110711D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92540 0.07460 Iteration 1 RMS(Cart)= 0.01297232 RMS(Int)= 0.00003089 Iteration 2 RMS(Cart)= 0.00006520 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00009 0.00003 0.00010 0.00013 2.53496 R2 2.84113 0.00008 0.00002 0.00020 0.00022 2.84135 R3 2.06129 0.00001 -0.00001 0.00005 0.00003 2.06133 R4 2.84612 -0.00019 -0.00009 -0.00043 -0.00051 2.84560 R5 2.06431 -0.00001 -0.00001 0.00000 -0.00001 2.06429 R6 2.07646 0.00001 0.00002 -0.00001 0.00000 2.07646 R7 2.91985 0.00010 -0.00006 0.00043 0.00037 2.92022 R8 3.63909 -0.00028 0.00017 -0.00170 -0.00153 3.63755 R9 2.07283 -0.00004 0.00002 -0.00013 -0.00011 2.07272 R10 2.07031 0.00007 -0.00003 0.00023 0.00020 2.07051 R11 2.07380 -0.00004 0.00001 -0.00013 -0.00012 2.07368 R12 3.58150 -0.00004 -0.00011 -0.00004 -0.00015 3.58135 R13 3.57703 -0.00001 -0.00002 -0.00004 -0.00006 3.57697 R14 3.58459 -0.00011 -0.00006 -0.00042 -0.00048 3.58411 R15 2.07170 0.00004 0.00001 0.00011 0.00011 2.07181 R16 2.07170 0.00002 0.00000 0.00005 0.00004 2.07175 R17 2.07151 0.00002 0.00000 0.00006 0.00006 2.07157 R18 2.07171 -0.00001 0.00000 -0.00004 -0.00004 2.07167 R19 2.07184 0.00005 0.00001 0.00011 0.00012 2.07196 R20 2.07102 -0.00002 -0.00002 -0.00003 -0.00005 2.07097 R21 2.66135 0.00001 -0.00001 0.00003 0.00002 2.66136 R22 2.65960 -0.00010 -0.00003 -0.00017 -0.00019 2.65940 R23 2.63682 -0.00001 0.00001 -0.00003 -0.00003 2.63680 R24 2.05692 0.00002 0.00000 0.00005 0.00005 2.05697 R25 2.63851 0.00002 0.00001 0.00002 0.00003 2.63854 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63681 0.00001 0.00000 0.00001 0.00001 2.63682 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63913 0.00001 -0.00001 0.00003 0.00002 2.63916 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05543 0.00000 -0.00001 0.00001 0.00000 2.05543 R32 2.07588 -0.00024 -0.00001 -0.00063 -0.00064 2.07523 R33 2.07641 0.00026 0.00003 0.00067 0.00070 2.07711 R34 2.06710 -0.00002 0.00000 -0.00004 -0.00005 2.06706 A1 2.23188 0.00015 -0.00006 0.00072 0.00066 2.23254 A2 2.04651 -0.00003 0.00003 -0.00012 -0.00009 2.04642 A3 2.00477 -0.00012 0.00003 -0.00061 -0.00058 2.00419 A4 2.24734 -0.00006 0.00016 -0.00048 -0.00029 2.24705 A5 2.03727 0.00011 0.00016 0.00033 0.00051 2.03777 A6 1.99779 -0.00003 -0.00027 0.00026 0.00001 1.99780 A7 1.91176 -0.00002 0.00012 -0.00036 -0.00026 1.91150 A8 1.93535 0.00028 0.00023 0.00315 0.00339 1.93874 A9 1.92822 -0.00021 -0.00030 -0.00173 -0.00204 1.92618 A10 1.89023 -0.00025 -0.00034 0.00335 0.00301 1.89324 A11 1.83225 0.00019 0.00042 -0.00519 -0.00477 1.82747 A12 1.96245 0.00000 -0.00011 0.00043 0.00032 1.96276 A13 1.93533 -0.00002 0.00010 -0.00022 -0.00012 1.93521 A14 1.94461 0.00026 0.00012 0.00149 0.00162 1.94622 A15 1.94455 -0.00024 -0.00010 -0.00142 -0.00151 1.94303 A16 1.88714 -0.00009 -0.00011 0.00000 -0.00010 1.88704 A17 1.87015 0.00009 0.00003 0.00017 0.00020 1.87035 A18 1.87903 -0.00002 -0.00006 -0.00003 -0.00009 1.87894 A19 1.92386 0.00015 -0.00013 0.00155 0.00143 1.92529 A20 1.90343 -0.00010 0.00015 -0.00103 -0.00088 1.90255 A21 1.90542 -0.00009 -0.00008 -0.00110 -0.00118 1.90424 A22 1.90836 0.00003 0.00003 0.00078 0.00081 1.90917 A23 1.91454 -0.00004 0.00002 -0.00006 -0.00004 1.91450 A24 1.90810 0.00006 0.00001 -0.00016 -0.00015 1.90795 A25 1.93748 -0.00002 0.00006 -0.00017 -0.00011 1.93737 A26 1.92924 -0.00001 -0.00020 0.00025 0.00006 1.92930 A27 1.96611 -0.00002 0.00001 -0.00018 -0.00017 1.96594 A28 1.87539 0.00003 0.00012 0.00009 0.00021 1.87560 A29 1.87796 0.00001 -0.00004 0.00010 0.00006 1.87802 A30 1.87394 0.00001 0.00005 -0.00008 -0.00003 1.87391 A31 1.93789 0.00007 -0.00007 0.00068 0.00061 1.93850 A32 1.95599 -0.00004 0.00008 -0.00048 -0.00040 1.95559 A33 1.92947 -0.00004 -0.00005 -0.00018 -0.00024 1.92924 A34 1.87704 -0.00001 -0.00003 0.00002 -0.00001 1.87703 A35 1.88604 0.00002 0.00000 0.00034 0.00034 1.88638 A36 1.87450 0.00001 0.00008 -0.00038 -0.00030 1.87420 A37 2.10854 -0.00017 0.00008 -0.00073 -0.00065 2.10789 A38 2.12929 0.00013 -0.00011 0.00068 0.00057 2.12985 A39 2.04524 0.00003 0.00003 0.00007 0.00010 2.04534 A40 2.12296 0.00000 -0.00003 0.00003 0.00000 2.12296 A41 2.09142 0.00002 -0.00002 0.00012 0.00010 2.09153 A42 2.06880 -0.00001 0.00004 -0.00015 -0.00011 2.06869 A43 2.09408 -0.00002 0.00000 -0.00005 -0.00005 2.09403 A44 2.09350 0.00000 0.00000 -0.00005 -0.00005 2.09345 A45 2.09560 0.00002 0.00000 0.00011 0.00011 2.09571 A46 2.08729 -0.00001 0.00001 -0.00003 -0.00003 2.08726 A47 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A48 2.09818 0.00001 -0.00001 0.00005 0.00003 2.09821 A49 2.09504 0.00001 -0.00001 0.00009 0.00007 2.09511 A50 2.09553 0.00000 0.00001 0.00001 0.00002 2.09555 A51 2.09261 -0.00002 0.00000 -0.00010 -0.00009 2.09252 A52 2.12176 -0.00002 0.00000 -0.00010 -0.00009 2.12167 A53 2.09141 0.00000 -0.00007 0.00013 0.00006 2.09146 A54 2.07001 0.00001 0.00007 -0.00003 0.00004 2.07005 A55 1.93904 -0.00086 -0.00038 -0.00535 -0.00573 1.93332 A56 1.93265 0.00092 0.00050 0.00553 0.00603 1.93867 A57 1.96963 -0.00004 -0.00005 -0.00015 -0.00021 1.96942 A58 1.85831 -0.00003 0.00000 -0.00015 -0.00014 1.85817 A59 1.88169 0.00021 -0.00001 -0.00049 -0.00051 1.88119 A60 1.87775 -0.00020 -0.00006 0.00065 0.00058 1.87832 D1 -0.02027 0.00016 -0.00343 0.00337 -0.00007 -0.02033 D2 -3.11649 -0.00053 -0.00722 0.00019 -0.00703 -3.12351 D3 3.12918 0.00018 -0.00431 0.00621 0.00190 3.13108 D4 0.03296 -0.00051 -0.00809 0.00303 -0.00506 0.02790 D5 2.21876 -0.00016 -0.00028 -0.00591 -0.00618 2.21258 D6 -2.00315 -0.00015 -0.00020 -0.00596 -0.00617 -2.00932 D7 0.10296 0.00022 0.00004 -0.00128 -0.00124 0.10171 D8 -0.93053 -0.00018 0.00058 -0.00870 -0.00811 -0.93863 D9 1.13074 -0.00018 0.00066 -0.00874 -0.00809 1.12265 D10 -3.04633 0.00020 0.00090 -0.00407 -0.00317 -3.04950 D11 0.00001 -0.00087 0.00000 0.00000 0.00000 0.00000 D12 -2.08524 -0.00072 0.00020 -0.00589 -0.00569 -2.09093 D13 2.01008 -0.00077 0.00040 -0.00747 -0.00707 2.00301 D14 3.09708 -0.00019 0.00371 0.00312 0.00683 3.10391 D15 1.01183 -0.00003 0.00392 -0.00277 0.00115 1.01298 D16 -1.17603 -0.00009 0.00411 -0.00435 -0.00023 -1.17627 D17 1.05025 0.00000 -0.00033 0.00614 0.00581 1.05607 D18 -3.13002 0.00005 -0.00031 0.00700 0.00669 -3.12334 D19 -1.03114 0.00004 -0.00037 0.00701 0.00664 -1.02450 D20 -1.04785 0.00001 -0.00040 0.00255 0.00215 -1.04570 D21 1.05506 0.00006 -0.00038 0.00341 0.00303 1.05808 D22 -3.12925 0.00006 -0.00044 0.00342 0.00298 -3.12627 D23 -3.06443 -0.00007 -0.00063 0.00658 0.00595 -3.05848 D24 -0.96152 -0.00002 -0.00062 0.00744 0.00682 -0.95469 D25 1.13736 -0.00002 -0.00067 0.00745 0.00677 1.14414 D26 1.04545 0.00013 -0.00082 0.01156 0.01074 1.05619 D27 -1.04980 0.00007 -0.00087 0.01029 0.00942 -1.04038 D28 -3.13362 0.00012 -0.00093 0.01176 0.01082 -3.12280 D29 3.10490 0.00012 -0.00060 0.00733 0.00674 3.11164 D30 1.00965 0.00005 -0.00065 0.00606 0.00542 1.01507 D31 -1.07417 0.00010 -0.00071 0.00753 0.00682 -1.06735 D32 -1.12700 -0.00007 -0.00082 0.00843 0.00762 -1.11938 D33 3.06094 -0.00014 -0.00087 0.00717 0.00630 3.06724 D34 0.97712 -0.00009 -0.00093 0.00863 0.00770 0.98482 D35 3.11108 -0.00004 0.00021 -0.00278 -0.00257 3.10851 D36 -1.09273 -0.00002 0.00027 -0.00261 -0.00235 -1.09507 D37 1.00370 -0.00003 0.00020 -0.00266 -0.00246 1.00124 D38 -1.07984 -0.00005 0.00034 -0.00260 -0.00227 -1.08210 D39 0.99954 -0.00003 0.00039 -0.00243 -0.00204 0.99751 D40 3.09596 -0.00004 0.00033 -0.00248 -0.00215 3.09381 D41 1.01245 0.00001 0.00038 -0.00235 -0.00198 1.01047 D42 3.09183 0.00003 0.00044 -0.00219 -0.00175 3.09008 D43 -1.09494 0.00002 0.00037 -0.00223 -0.00186 -1.09680 D44 3.10668 0.00010 -0.00004 0.00148 0.00144 3.10812 D45 -1.07697 0.00011 -0.00008 0.00165 0.00158 -1.07539 D46 1.01354 0.00006 0.00004 0.00073 0.00077 1.01431 D47 1.00190 -0.00004 0.00000 -0.00026 -0.00026 1.00165 D48 3.10144 -0.00003 -0.00003 -0.00009 -0.00012 3.10131 D49 -1.09124 -0.00008 0.00008 -0.00102 -0.00093 -1.09217 D50 -1.09434 -0.00003 -0.00004 -0.00057 -0.00061 -1.09495 D51 1.00519 -0.00003 -0.00007 -0.00040 -0.00047 1.00472 D52 3.09571 -0.00007 0.00004 -0.00132 -0.00128 3.09443 D53 1.32822 -0.00016 0.00075 -0.01120 -0.01046 1.31776 D54 -1.79630 -0.00017 0.00091 -0.01239 -0.01148 -1.80778 D55 -2.84516 -0.00006 0.00055 -0.01002 -0.00947 -2.85463 D56 0.31351 -0.00007 0.00072 -0.01121 -0.01049 0.30302 D57 -0.75271 -0.00001 0.00060 -0.00920 -0.00859 -0.76131 D58 2.40595 -0.00003 0.00077 -0.01039 -0.00962 2.39633 D59 -3.12330 -0.00003 0.00013 -0.00159 -0.00145 -3.12476 D60 0.02270 -0.00002 0.00018 -0.00147 -0.00129 0.02141 D61 0.00201 -0.00001 -0.00003 -0.00045 -0.00047 0.00154 D62 -3.13517 -0.00001 0.00002 -0.00033 -0.00031 -3.13548 D63 3.12435 0.00002 -0.00019 0.00154 0.00135 3.12570 D64 -0.02297 0.00003 -0.00008 0.00175 0.00167 -0.02130 D65 -0.00076 0.00001 -0.00003 0.00040 0.00037 -0.00039 D66 3.13510 0.00002 0.00008 0.00061 0.00069 3.13579 D67 -0.00189 0.00001 0.00007 0.00027 0.00033 -0.00156 D68 -3.13959 0.00000 0.00001 0.00009 0.00009 -3.13950 D69 3.13534 0.00000 0.00002 0.00015 0.00017 3.13552 D70 -0.00236 0.00000 -0.00004 -0.00003 -0.00007 -0.00242 D71 0.00045 0.00000 -0.00005 -0.00003 -0.00007 0.00038 D72 -3.13902 -0.00001 -0.00007 -0.00014 -0.00021 -3.13923 D73 3.13814 0.00000 0.00001 0.00016 0.00017 3.13832 D74 -0.00132 0.00000 -0.00001 0.00004 0.00003 -0.00129 D75 0.00078 0.00000 -0.00001 -0.00002 -0.00003 0.00074 D76 -3.13847 -0.00001 -0.00003 -0.00026 -0.00029 -3.13876 D77 3.14024 0.00000 0.00001 0.00010 0.00011 3.14035 D78 0.00100 0.00000 -0.00001 -0.00014 -0.00015 0.00085 D79 -0.00061 0.00000 0.00005 -0.00018 -0.00012 -0.00073 D80 -3.13654 -0.00001 -0.00006 -0.00038 -0.00044 -3.13699 D81 3.13864 0.00000 0.00007 0.00006 0.00013 3.13877 D82 0.00271 -0.00001 -0.00005 -0.00014 -0.00019 0.00252 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.044294 0.001800 NO RMS Displacement 0.012990 0.001200 NO Predicted change in Energy=-2.073012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023285 0.029080 -0.011477 2 6 0 0.001825 0.011579 1.329678 3 6 0 1.161027 0.001897 2.290760 4 1 0 2.104702 0.011521 1.727926 5 6 0 1.134580 -1.261060 3.180836 6 1 0 1.203458 -2.170356 2.571335 7 1 0 1.964958 -1.266258 3.895634 8 1 0 0.201299 -1.325619 3.754409 9 14 0 1.190149 1.627375 3.321415 10 6 0 -0.408403 1.798776 4.324870 11 1 0 -0.389595 2.704577 4.942258 12 1 0 -1.275218 1.873235 3.657779 13 1 0 -0.581257 0.946336 4.992095 14 6 0 1.354279 3.100748 2.144502 15 1 0 1.340171 4.048538 2.695257 16 1 0 2.287292 3.066361 1.569640 17 1 0 0.527086 3.112674 1.425733 18 6 0 2.680286 1.592168 4.494214 19 6 0 3.983708 1.816085 4.010111 20 6 0 5.094754 1.774721 4.853210 21 6 0 4.928682 1.507935 6.213644 22 6 0 3.648155 1.283614 6.720520 23 6 0 2.541926 1.325613 5.869091 24 1 0 1.554095 1.151633 6.289788 25 1 0 3.509660 1.077787 7.779157 26 1 0 5.791659 1.477067 6.873989 27 1 0 6.088719 1.953712 4.450409 28 1 0 4.139788 2.031781 2.954672 29 6 0 1.223811 0.067894 -0.915897 30 1 0 1.183685 -0.746456 -1.651554 31 1 0 1.256296 1.004800 -1.489742 32 1 0 2.168504 -0.019891 -0.371527 33 1 0 -0.938255 0.023245 -0.526517 34 1 0 -0.980523 -0.034466 1.805240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341441 0.000000 3 C 2.568168 1.505829 0.000000 4 H 2.712587 2.140255 1.098816 0.000000 5 C 3.618052 2.515855 1.545314 2.161376 0.000000 6 H 3.591831 2.783249 2.190710 2.506824 1.096838 7 H 4.551210 3.474318 2.197759 2.520160 1.095669 8 H 4.006095 2.776186 2.196735 3.085047 1.097345 9 Si 3.876117 2.826646 1.924909 2.446752 2.892388 10 C 4.703412 3.511914 3.135202 4.031637 3.612784 11 H 5.645196 4.522851 4.091375 4.879139 4.599129 12 H 4.307024 3.242940 3.362430 4.314414 3.982261 13 H 5.122750 3.824533 3.350333 4.329325 3.331269 14 C 3.981826 3.469300 3.108314 3.206243 4.488611 15 H 5.021617 4.466880 4.070750 4.221107 5.335718 16 H 4.104964 3.822648 3.343564 3.064383 4.759335 17 H 3.439177 3.146732 3.290453 3.492470 4.751735 18 C 5.459318 4.436971 3.113250 3.237606 3.500726 19 C 5.920431 5.127997 3.770275 3.463449 4.274815 20 C 7.241012 6.439090 5.018294 4.670834 5.262679 21 C 8.062386 7.096910 5.643793 5.507793 5.591106 22 C 7.748117 6.631363 5.239407 5.378333 5.032175 23 C 6.527299 5.365172 4.057532 4.366607 3.987257 24 H 6.580991 5.320898 4.179548 4.734301 3.957608 25 H 8.599336 7.418726 6.065981 6.303033 5.679416 26 H 9.098376 8.149185 6.680185 6.497957 6.544090 27 H 7.771880 7.110634 5.723269 5.201577 6.040701 28 H 5.454764 4.883089 3.665273 3.118963 4.463768 29 C 1.503578 2.557152 3.207950 2.787283 4.307818 30 H 2.153563 3.295322 4.012777 3.583809 4.859961 31 H 2.158150 3.241807 3.912426 3.472720 5.192613 32 H 2.175775 2.754920 2.846622 2.100658 3.902407 33 H 1.090807 2.080708 3.513472 3.787115 4.437403 34 H 2.076567 1.092377 2.196199 3.086536 2.805434 6 7 8 9 10 6 H 0.000000 7 H 1.775118 0.000000 8 H 1.765663 1.770299 0.000000 9 Si 3.871118 3.050110 3.144119 0.000000 10 C 4.628930 3.900195 3.234039 1.895170 0.000000 11 H 5.650138 4.733589 4.242949 2.506609 1.096356 12 H 4.865678 4.517934 3.524501 2.500325 1.096322 13 H 4.331173 3.546972 2.702969 2.528412 1.096230 14 C 5.290508 4.744485 4.849113 1.892853 3.091309 15 H 6.221631 5.484370 5.594676 2.505316 3.282466 16 H 5.440707 4.928056 5.330485 2.518555 4.057689 17 H 5.447962 5.229047 5.022680 2.497874 3.317600 18 C 4.476056 3.006758 3.899509 1.896630 3.100220 19 C 5.068686 3.686366 4.923647 2.883381 4.403409 20 C 5.992727 4.467677 5.896217 4.196910 5.528514 21 C 6.377580 4.674717 6.035314 4.728201 5.668910 22 C 5.926397 4.161127 5.242778 4.208786 4.739219 23 C 4.988837 3.308356 4.120612 2.899830 3.363472 24 H 4.998544 3.427386 3.794072 3.028205 2.851508 25 H 6.556707 4.791910 5.737614 5.055062 5.272869 26 H 7.271046 5.571362 6.988487 5.815262 6.711355 27 H 6.663680 5.261310 6.774964 5.037570 6.500182 28 H 5.140713 4.061078 5.236736 2.999736 4.755815 29 C 4.143786 5.047781 4.979876 4.515299 5.755495 30 H 4.456532 5.626000 5.524938 5.510493 6.688093 31 H 5.155265 5.887459 5.834808 4.851721 6.100109 32 H 3.770445 4.450116 4.753753 4.160347 5.657221 33 H 4.358384 5.444895 4.630804 4.680803 5.193189 34 H 3.149398 3.816139 2.619741 3.126071 3.168064 11 12 13 14 15 11 H 0.000000 12 H 1.767864 0.000000 13 H 1.769358 1.766670 0.000000 14 C 3.320465 3.272775 4.061598 0.000000 15 H 3.138047 3.535344 4.311729 1.096282 0.000000 16 H 4.321014 4.298297 4.943307 1.096432 1.768820 17 H 3.656883 3.125147 4.317451 1.095910 1.774440 18 C 3.295810 4.052732 3.361941 3.091158 3.326546 19 C 4.558957 5.271025 4.749701 3.470555 3.701483 20 C 5.563331 6.481922 5.737824 4.804852 4.891206 21 C 5.597539 6.719693 5.671596 5.645470 5.631263 22 C 4.635167 5.828176 4.581390 5.431739 5.401328 23 C 3.369625 4.445265 3.266075 4.293504 4.351064 24 H 2.829382 3.931055 2.507166 4.585016 4.621523 25 H 5.089070 6.365026 4.951828 6.362969 6.275196 26 H 6.591379 7.774427 6.666128 6.685412 6.624954 27 H 6.540204 7.406909 6.767334 5.389602 5.478828 28 H 4.991839 5.462764 5.255240 3.091622 3.460124 29 C 6.623681 5.515698 6.239736 4.310600 5.375825 30 H 7.606785 6.410772 7.079451 5.407414 6.473887 31 H 6.853380 5.801699 6.737524 4.196466 5.175479 32 H 6.496377 5.628362 6.104361 4.090447 5.161726 33 H 6.115396 4.587411 5.606659 4.675584 5.636846 34 H 4.206237 2.675457 3.358189 3.923770 4.780028 16 17 18 19 20 16 H 0.000000 17 H 1.766686 0.000000 18 C 3.298609 4.045218 0.000000 19 C 3.224425 4.506483 1.408333 0.000000 20 C 4.509103 5.865263 2.447828 1.395332 0.000000 21 C 5.565286 6.698756 2.831752 2.417331 1.396258 22 C 5.617980 6.412589 2.447123 2.782523 2.412609 23 C 4.645463 5.195825 1.407296 2.403145 2.783998 24 H 5.146218 5.344105 2.164824 3.397269 3.871468 25 H 6.633756 7.307702 3.426850 3.869821 3.399912 26 H 6.553058 7.750770 3.918829 3.403736 2.158198 27 H 4.897720 6.436118 3.427834 2.154965 1.087314 28 H 2.533853 4.069103 2.166471 1.088503 2.140675 29 C 4.037287 3.903760 5.806379 5.910901 7.154024 30 H 5.111908 4.979327 6.743845 6.816245 7.997797 31 H 3.830509 3.670813 6.179035 6.192361 7.453830 32 H 3.647903 3.967035 5.151320 5.085718 6.251517 33 H 4.904955 3.937395 6.384599 6.929718 8.270812 34 H 4.511014 3.510186 4.824733 5.738430 7.033654 21 22 23 24 25 21 C 0.000000 22 C 1.395347 0.000000 23 C 2.418380 1.396581 0.000000 24 H 3.394199 2.141970 1.087687 0.000000 25 H 2.156265 1.087317 2.155523 2.459250 0.000000 26 H 1.087077 2.157681 3.404927 4.290006 2.487222 27 H 2.157175 3.399822 3.871293 4.958776 4.301087 28 H 3.393769 3.870797 3.397893 4.310854 4.958107 29 C 8.162729 8.103720 7.025336 7.294208 9.047041 30 H 8.998257 8.960269 7.918231 8.173423 9.883134 31 H 8.548785 8.556116 7.477178 7.786612 9.539154 32 H 7.301871 7.361089 6.394931 6.791398 8.332902 33 H 9.058423 8.668519 7.396731 7.344867 9.480518 34 H 7.532047 6.879097 5.547283 5.286047 7.555564 26 27 28 29 30 26 H 0.000000 27 H 2.487805 0.000000 28 H 4.289223 2.457978 0.000000 29 C 9.139657 7.484709 5.228869 0.000000 30 H 9.942955 8.281558 6.137952 1.098165 0.000000 31 H 9.525993 7.716095 5.396483 1.099157 1.760214 32 H 8.238061 6.520296 4.377091 1.093841 1.770941 33 H 10.108058 8.824673 6.476064 2.197303 2.522058 34 H 8.592986 7.805380 5.639872 3.503449 4.140066 31 32 33 34 31 H 0.000000 32 H 1.769892 0.000000 33 H 2.589847 3.110921 0.000000 34 H 4.115864 3.828172 2.332854 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0446063 0.3317279 0.3162155 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.4182994064 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001749 -0.001053 -0.000199 Rot= 1.000000 -0.000104 -0.000144 -0.000185 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) = -796.941626003 A.U. after 11 cycles NFock= 11 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 0.000033057 0.001519430 0.000036590 2 6 0.000091754 -0.002445452 0.000012537 3 6 -0.000131362 0.001897753 0.000037145 4 1 0.000072158 -0.001212361 0.000055517 5 6 0.000072897 0.000150573 -0.000099652 6 1 0.000018683 -0.000022806 0.000022575 7 1 -0.000010850 -0.000009889 -0.000022947 8 1 -0.000021103 0.000065817 -0.000040831 9 14 -0.000158291 0.000140427 -0.000071716 10 6 0.000043765 0.000009456 0.000062103 11 1 -0.000002818 -0.000000375 0.000017106 12 1 -0.000009368 0.000031861 -0.000005625 13 1 0.000010959 -0.000010217 -0.000023355 14 6 -0.000082861 0.000057313 0.000030354 15 1 0.000037437 0.000000552 -0.000021031 16 1 0.000029168 -0.000027154 0.000009395 17 1 0.000029285 -0.000013915 -0.000001256 18 6 -0.000055406 -0.000100333 0.000097297 19 6 0.000007658 -0.000095438 -0.000026528 20 6 -0.000003400 0.000001952 -0.000030038 21 6 -0.000021058 -0.000018152 0.000034894 22 6 0.000040930 0.000001787 0.000002986 23 6 0.000015098 0.000140475 -0.000016121 24 1 0.000001227 -0.000015530 -0.000025600 25 1 -0.000006257 -0.000004033 0.000004078 26 1 -0.000004412 -0.000004621 0.000005108 27 1 0.000000985 -0.000012022 0.000002184 28 1 0.000012619 -0.000011753 -0.000018759 29 6 -0.000003067 0.000181048 0.000018342 30 1 -0.000023404 -0.000098943 -0.000024001 31 1 0.000007810 -0.000099161 0.000010826 32 1 0.000009467 0.000002874 -0.000007496 33 1 0.000002291 -0.000047079 -0.000021327 34 1 -0.000003592 0.000047918 -0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445452 RMS 0.000365639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979959 RMS 0.000125428 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= -2.69D-05 DEPred=-2.07D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 8.4853D-01 1.3756D-01 Trust test= 1.30D+00 RLast= 4.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00358 0.00597 0.00739 0.00840 Eigenvalues --- 0.00863 0.01266 0.01505 0.01633 0.02003 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02143 0.02146 0.02931 0.03730 0.04085 Eigenvalues --- 0.04940 0.05058 0.05343 0.05437 0.05535 Eigenvalues --- 0.05662 0.05719 0.05759 0.05871 0.05878 Eigenvalues --- 0.07134 0.07255 0.14911 0.15278 0.15828 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 0.16002 0.16897 0.17345 0.18152 Eigenvalues --- 0.18900 0.19825 0.19906 0.19987 0.21961 Eigenvalues --- 0.22000 0.22000 0.22010 0.23466 0.24907 Eigenvalues --- 0.28568 0.31769 0.32020 0.33798 0.33828 Eigenvalues --- 0.33959 0.34011 0.34077 0.34088 0.34091 Eigenvalues --- 0.34097 0.34107 0.34153 0.34180 0.34371 Eigenvalues --- 0.34545 0.34576 0.34733 0.34987 0.35092 Eigenvalues --- 0.35123 0.35126 0.35153 0.41318 0.41484 Eigenvalues --- 0.44840 0.45520 0.46272 0.46353 0.56869 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 1 RFO step: Lambda=-1.79966289D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47400 -0.45112 -0.02288 Iteration 1 RMS(Cart)= 0.01561193 RMS(Int)= 0.00005615 Iteration 2 RMS(Cart)= 0.00009736 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53496 0.00000 0.00005 -0.00002 0.00003 2.53498 R2 2.84135 -0.00001 0.00010 -0.00011 -0.00001 2.84133 R3 2.06133 0.00001 0.00002 0.00003 0.00005 2.06138 R4 2.84560 -0.00011 -0.00022 -0.00038 -0.00060 2.84500 R5 2.06429 0.00000 0.00000 0.00001 0.00000 2.06430 R6 2.07646 0.00002 0.00000 0.00010 0.00010 2.07656 R7 2.92022 -0.00023 0.00019 -0.00128 -0.00108 2.91914 R8 3.63755 0.00009 -0.00078 0.00100 0.00022 3.63778 R9 2.07272 0.00001 -0.00006 0.00006 0.00000 2.07273 R10 2.07051 -0.00002 0.00010 -0.00012 -0.00002 2.07050 R11 2.07368 -0.00001 -0.00006 -0.00003 -0.00009 2.07359 R12 3.58135 0.00000 -0.00004 0.00003 -0.00001 3.58134 R13 3.57697 0.00000 -0.00002 -0.00001 -0.00003 3.57694 R14 3.58411 0.00001 -0.00021 0.00014 -0.00006 3.58405 R15 2.07181 0.00001 0.00005 0.00000 0.00006 2.07187 R16 2.07175 0.00001 0.00002 0.00004 0.00006 2.07181 R17 2.07157 0.00000 0.00003 -0.00002 0.00001 2.07158 R18 2.07167 -0.00001 -0.00002 -0.00004 -0.00006 2.07162 R19 2.07196 0.00002 0.00005 0.00004 0.00009 2.07205 R20 2.07097 -0.00002 -0.00002 -0.00007 -0.00008 2.07089 R21 2.66136 0.00002 0.00001 0.00005 0.00006 2.66143 R22 2.65940 -0.00006 -0.00008 -0.00015 -0.00024 2.65917 R23 2.63680 -0.00001 -0.00002 -0.00004 -0.00005 2.63675 R24 2.05697 0.00002 0.00002 0.00008 0.00010 2.05707 R25 2.63854 0.00002 0.00001 0.00007 0.00008 2.63863 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63682 -0.00002 0.00001 -0.00007 -0.00006 2.63676 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63916 0.00003 0.00001 0.00009 0.00010 2.63926 R30 2.05473 0.00000 -0.00001 0.00001 0.00001 2.05474 R31 2.05543 -0.00001 0.00000 -0.00005 -0.00004 2.05539 R32 2.07523 0.00009 -0.00030 0.00053 0.00023 2.07546 R33 2.07711 -0.00009 0.00032 -0.00054 -0.00022 2.07689 R34 2.06706 0.00000 -0.00002 0.00002 0.00000 2.06706 A1 2.23254 0.00005 0.00033 0.00022 0.00055 2.23309 A2 2.04642 -0.00001 -0.00005 0.00001 -0.00004 2.04638 A3 2.00419 -0.00004 -0.00029 -0.00019 -0.00048 2.00371 A4 2.24705 0.00001 -0.00019 0.00012 -0.00008 2.24696 A5 2.03777 0.00001 0.00019 -0.00013 0.00006 2.03783 A6 1.99780 -0.00001 0.00009 0.00003 0.00011 1.99791 A7 1.91150 0.00003 -0.00016 0.00052 0.00035 1.91184 A8 1.93874 -0.00004 0.00153 0.00074 0.00227 1.94101 A9 1.92618 0.00004 -0.00087 -0.00018 -0.00106 1.92512 A10 1.89324 -0.00035 0.00153 -0.00021 0.00132 1.89455 A11 1.82747 0.00029 -0.00239 -0.00142 -0.00381 1.82366 A12 1.96276 0.00004 0.00018 0.00044 0.00063 1.96339 A13 1.93521 0.00006 -0.00009 0.00066 0.00057 1.93578 A14 1.94622 0.00001 0.00073 -0.00026 0.00047 1.94669 A15 1.94303 -0.00011 -0.00069 -0.00079 -0.00148 1.94155 A16 1.88704 -0.00003 -0.00002 -0.00018 -0.00019 1.88685 A17 1.87035 0.00003 0.00008 0.00026 0.00034 1.87069 A18 1.87894 0.00005 -0.00003 0.00033 0.00030 1.87924 A19 1.92529 0.00011 0.00072 0.00146 0.00217 1.92746 A20 1.90255 -0.00004 -0.00046 -0.00028 -0.00074 1.90181 A21 1.90424 -0.00008 -0.00054 -0.00133 -0.00187 1.90238 A22 1.90917 0.00000 0.00038 0.00054 0.00092 1.91009 A23 1.91450 -0.00002 -0.00003 -0.00007 -0.00009 1.91441 A24 1.90795 0.00003 -0.00007 -0.00035 -0.00042 1.90752 A25 1.93737 0.00002 -0.00007 0.00025 0.00018 1.93754 A26 1.92930 0.00001 0.00009 0.00015 0.00023 1.92953 A27 1.96594 -0.00004 -0.00008 -0.00039 -0.00047 1.96547 A28 1.87560 -0.00001 0.00006 -0.00010 -0.00004 1.87556 A29 1.87802 0.00001 0.00004 0.00001 0.00005 1.87807 A30 1.87391 0.00001 -0.00003 0.00008 0.00006 1.87397 A31 1.93850 0.00004 0.00031 0.00037 0.00068 1.93918 A32 1.95559 -0.00006 -0.00022 -0.00064 -0.00085 1.95474 A33 1.92924 0.00000 -0.00010 0.00012 0.00003 1.92926 A34 1.87703 0.00000 0.00000 -0.00015 -0.00015 1.87688 A35 1.88638 0.00000 0.00016 0.00030 0.00046 1.88684 A36 1.87420 0.00002 -0.00017 0.00002 -0.00015 1.87405 A37 2.10789 -0.00012 -0.00033 -0.00057 -0.00090 2.10699 A38 2.12985 0.00012 0.00030 0.00061 0.00091 2.13076 A39 2.04534 0.00000 0.00004 -0.00004 0.00000 2.04534 A40 2.12296 0.00000 0.00001 0.00003 0.00004 2.12300 A41 2.09153 0.00000 0.00005 0.00002 0.00008 2.09160 A42 2.06869 -0.00001 -0.00006 -0.00005 -0.00012 2.06857 A43 2.09403 -0.00001 -0.00003 -0.00001 -0.00004 2.09399 A44 2.09345 0.00000 -0.00003 0.00001 -0.00002 2.09343 A45 2.09571 0.00000 0.00005 0.00001 0.00006 2.09577 A46 2.08726 -0.00001 -0.00001 -0.00002 -0.00004 2.08723 A47 2.09771 0.00000 0.00000 0.00002 0.00002 2.09773 A48 2.09821 0.00000 0.00002 0.00000 0.00002 2.09823 A49 2.09511 0.00000 0.00004 -0.00001 0.00003 2.09514 A50 2.09555 0.00000 0.00001 0.00000 0.00001 2.09556 A51 2.09252 0.00000 -0.00005 0.00000 -0.00004 2.09248 A52 2.12167 0.00001 -0.00004 0.00005 0.00000 2.12167 A53 2.09146 -0.00002 0.00005 -0.00020 -0.00015 2.09131 A54 2.07005 0.00002 0.00000 0.00016 0.00015 2.07020 A55 1.93332 -0.00008 -0.00260 0.00028 -0.00231 1.93100 A56 1.93867 0.00005 0.00270 -0.00062 0.00208 1.94076 A57 1.96942 0.00002 -0.00008 0.00027 0.00018 1.96960 A58 1.85817 0.00001 -0.00007 0.00005 -0.00001 1.85816 A59 1.88119 0.00001 -0.00024 -0.00007 -0.00031 1.88087 A60 1.87832 -0.00001 0.00029 0.00008 0.00037 1.87870 D1 -0.02033 0.00029 0.00102 0.00358 0.00460 -0.01573 D2 -3.12351 -0.00025 -0.00112 0.00284 0.00172 -3.12179 D3 3.13108 0.00023 0.00222 -0.00218 0.00004 3.13112 D4 0.02790 -0.00031 0.00008 -0.00292 -0.00284 0.02506 D5 2.21258 -0.00006 -0.00285 -0.00615 -0.00899 2.20359 D6 -2.00932 -0.00007 -0.00286 -0.00630 -0.00917 -2.01848 D7 0.10171 -0.00003 -0.00060 -0.00645 -0.00705 0.09466 D8 -0.93863 0.00000 -0.00402 -0.00051 -0.00452 -0.94316 D9 1.12265 -0.00001 -0.00404 -0.00066 -0.00470 1.11795 D10 -3.04950 0.00003 -0.00178 -0.00081 -0.00258 -3.05209 D11 0.00000 -0.00098 0.00000 0.00000 0.00000 0.00000 D12 -2.09093 -0.00054 -0.00276 -0.00054 -0.00330 -2.09422 D13 2.00301 -0.00059 -0.00347 -0.00151 -0.00499 1.99803 D14 3.10391 -0.00044 0.00210 0.00073 0.00283 3.10674 D15 1.01298 0.00000 -0.00066 0.00019 -0.00047 1.01251 D16 -1.17627 -0.00005 -0.00137 -0.00079 -0.00216 -1.17842 D17 1.05607 -0.00009 0.00286 0.00087 0.00373 1.05980 D18 -3.12334 -0.00008 0.00327 0.00093 0.00419 -3.11914 D19 -1.02450 -0.00009 0.00326 0.00063 0.00389 -1.02061 D20 -1.04570 0.00012 0.00114 -0.00009 0.00105 -1.04465 D21 1.05808 0.00013 0.00155 -0.00003 0.00152 1.05960 D22 -3.12627 0.00012 0.00155 -0.00033 0.00121 -3.12506 D23 -3.05848 -0.00003 0.00301 0.00153 0.00454 -3.05394 D24 -0.95469 -0.00003 0.00342 0.00158 0.00500 -0.94969 D25 1.14414 -0.00004 0.00342 0.00128 0.00470 1.14884 D26 1.05619 -0.00004 0.00534 0.00575 0.01109 1.06728 D27 -1.04038 -0.00008 0.00473 0.00436 0.00909 -1.03128 D28 -3.12280 -0.00004 0.00541 0.00573 0.01114 -3.11166 D29 3.11164 0.00018 0.00338 0.00548 0.00886 3.12050 D30 1.01507 0.00014 0.00277 0.00410 0.00687 1.02194 D31 -1.06735 0.00018 0.00345 0.00547 0.00892 -1.05843 D32 -1.11938 -0.00005 0.00386 0.00460 0.00846 -1.11092 D33 3.06724 -0.00009 0.00325 0.00321 0.00647 3.07371 D34 0.98482 -0.00005 0.00393 0.00458 0.00851 0.99334 D35 3.10851 -0.00004 -0.00128 -0.00230 -0.00359 3.10492 D36 -1.09507 -0.00003 -0.00119 -0.00218 -0.00337 -1.09844 D37 1.00124 -0.00003 -0.00123 -0.00223 -0.00345 0.99778 D38 -1.08210 -0.00002 -0.00118 -0.00140 -0.00258 -1.08468 D39 0.99751 -0.00001 -0.00109 -0.00127 -0.00236 0.99515 D40 3.09381 -0.00001 -0.00112 -0.00132 -0.00244 3.09137 D41 1.01047 0.00001 -0.00105 -0.00154 -0.00259 1.00788 D42 3.09008 0.00001 -0.00096 -0.00141 -0.00237 3.08771 D43 -1.09680 0.00001 -0.00100 -0.00146 -0.00246 -1.09926 D44 3.10812 0.00009 0.00070 0.00178 0.00248 3.11060 D45 -1.07539 0.00008 0.00077 0.00140 0.00217 -1.07322 D46 1.01431 0.00006 0.00035 0.00108 0.00144 1.01575 D47 1.00165 -0.00002 -0.00012 -0.00016 -0.00029 1.00136 D48 3.10131 -0.00004 -0.00005 -0.00054 -0.00059 3.10072 D49 -1.09217 -0.00006 -0.00047 -0.00086 -0.00133 -1.09349 D50 -1.09495 -0.00002 -0.00028 -0.00020 -0.00048 -1.09542 D51 1.00472 -0.00003 -0.00020 -0.00058 -0.00078 1.00394 D52 3.09443 -0.00005 -0.00062 -0.00090 -0.00152 3.09291 D53 1.31776 -0.00013 -0.00519 -0.01302 -0.01821 1.29956 D54 -1.80778 -0.00013 -0.00572 -0.01326 -0.01898 -1.82677 D55 -2.85463 -0.00005 -0.00466 -0.01210 -0.01676 -2.87138 D56 0.30302 -0.00006 -0.00519 -0.01234 -0.01753 0.28548 D57 -0.76131 -0.00005 -0.00426 -0.01169 -0.01595 -0.77726 D58 2.39633 -0.00005 -0.00479 -0.01193 -0.01673 2.37961 D59 -3.12476 -0.00001 -0.00073 -0.00028 -0.00101 -3.12576 D60 0.02141 -0.00001 -0.00067 -0.00051 -0.00118 0.02023 D61 0.00154 0.00000 -0.00022 -0.00004 -0.00026 0.00128 D62 -3.13548 0.00000 -0.00015 -0.00028 -0.00043 -3.13590 D63 3.12570 0.00001 0.00070 0.00028 0.00098 3.12667 D64 -0.02130 0.00001 0.00082 0.00078 0.00159 -0.01971 D65 -0.00039 0.00000 0.00018 0.00005 0.00023 -0.00016 D66 3.13579 0.00001 0.00030 0.00055 0.00085 3.13664 D67 -0.00156 0.00000 0.00014 -0.00006 0.00007 -0.00149 D68 -3.13950 0.00000 0.00004 -0.00009 -0.00005 -3.13955 D69 3.13552 0.00000 0.00008 0.00017 0.00024 3.13576 D70 -0.00242 0.00000 -0.00002 0.00014 0.00012 -0.00230 D71 0.00038 0.00000 -0.00002 0.00017 0.00015 0.00053 D72 -3.13923 0.00000 -0.00008 0.00013 0.00005 -3.13918 D73 3.13832 0.00000 0.00008 0.00019 0.00027 3.13858 D74 -0.00129 0.00000 0.00002 0.00015 0.00016 -0.00113 D75 0.00074 0.00000 -0.00001 -0.00016 -0.00017 0.00057 D76 -3.13876 0.00000 -0.00013 -0.00019 -0.00031 -3.13907 D77 3.14035 0.00000 0.00005 -0.00012 -0.00007 3.14028 D78 0.00085 0.00000 -0.00007 -0.00014 -0.00021 0.00064 D79 -0.00073 0.00000 -0.00007 0.00005 -0.00002 -0.00076 D80 -3.13699 -0.00001 -0.00019 -0.00044 -0.00063 -3.13762 D81 3.13877 0.00000 0.00004 0.00008 0.00012 3.13889 D82 0.00252 -0.00001 -0.00007 -0.00041 -0.00049 0.00203 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.064472 0.001800 NO RMS Displacement 0.015623 0.001200 NO Predicted change in Energy=-8.117436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035129 0.038620 -0.015790 2 6 0 0.004951 0.013732 1.325096 3 6 0 1.157716 -0.000613 2.293336 4 1 0 2.105222 0.012600 1.736945 5 6 0 1.126527 -1.264613 3.180779 6 1 0 1.202386 -2.173114 2.570918 7 1 0 1.950475 -1.269463 3.902967 8 1 0 0.188097 -1.330772 3.745613 9 14 0 1.182891 1.623827 3.325950 10 6 0 -0.412453 1.791151 4.335175 11 1 0 -0.392228 2.694898 4.955572 12 1 0 -1.281676 1.867196 3.671350 13 1 0 -0.582226 0.936272 5.000073 14 6 0 1.341692 3.098176 2.149557 15 1 0 1.327900 4.045932 2.700316 16 1 0 2.273557 3.064808 1.572680 17 1 0 0.513086 3.108857 1.432464 18 6 0 2.677052 1.590079 4.493608 19 6 0 3.980058 1.797187 4.000885 20 6 0 5.094530 1.757951 4.839511 21 6 0 4.932455 1.510221 6.204068 22 6 0 3.652506 1.302575 6.719353 23 6 0 2.542790 1.342345 5.872278 24 1 0 1.555528 1.181034 6.299254 25 1 0 3.517120 1.111362 7.781132 26 1 0 5.798101 1.481106 6.860986 27 1 0 6.088048 1.923645 4.429972 28 1 0 4.133213 1.997664 2.941968 29 6 0 1.241109 0.077586 -0.912905 30 1 0 1.204360 -0.738880 -1.646570 31 1 0 1.277693 1.012742 -1.489132 32 1 0 2.182595 -0.009978 -0.362973 33 1 0 -0.923082 0.035147 -0.537075 34 1 0 -0.980533 -0.032637 1.794099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341456 0.000000 3 C 2.567841 1.505511 0.000000 4 H 2.712571 2.140271 1.098869 0.000000 5 C 3.620445 2.517074 1.544741 2.161892 0.000000 6 H 3.597959 2.787152 2.190618 2.507582 1.096840 7 H 4.553712 3.475209 2.197581 2.521763 1.095660 8 H 4.005844 2.774913 2.195129 3.084601 1.097299 9 Si 3.872657 2.825485 1.925028 2.443703 2.892635 10 C 4.711963 3.520514 3.137667 4.031467 3.610925 11 H 5.652689 4.530647 4.093361 4.877657 4.597199 12 H 4.321188 3.255096 3.367234 4.318857 3.980996 13 H 5.132815 3.834230 3.351354 4.327072 3.327696 14 C 3.969473 3.461272 3.107573 3.205308 4.488167 15 H 5.010692 4.460948 4.070519 4.219014 5.336037 16 H 4.085537 3.810110 3.340846 3.061257 4.758734 17 H 3.428154 3.138395 3.290205 3.494912 4.749753 18 C 5.451738 4.434463 3.111250 3.227168 3.503842 19 C 5.898196 5.112929 3.756784 3.438778 4.264955 20 C 7.219943 6.426291 5.007400 4.648454 5.256646 21 C 8.052083 7.093951 5.641373 5.494661 5.596880 22 C 7.748881 6.638056 5.245179 5.374245 5.049013 23 C 6.531264 5.374264 4.065808 4.365853 4.005771 24 H 6.595188 5.339395 4.195465 4.741526 3.986241 25 H 8.606220 7.431051 6.076115 6.303406 5.702932 26 H 9.087501 8.146156 6.677732 6.484572 6.550306 27 H 7.743123 7.091692 5.707553 5.173721 6.028446 28 H 5.420377 4.857243 3.642447 3.083068 4.442932 29 C 1.503570 2.557501 3.208278 2.787941 4.309626 30 H 2.151987 3.291778 4.008749 3.581123 4.856516 31 H 2.159540 3.246192 3.917696 3.477450 5.197813 32 H 2.175893 2.755408 2.847182 2.101465 3.904814 33 H 1.090833 2.080717 3.513150 3.787123 4.439900 34 H 2.076618 1.092379 2.195990 3.086615 2.807196 6 7 8 9 10 6 H 0.000000 7 H 1.774987 0.000000 8 H 1.765851 1.770451 0.000000 9 Si 3.871332 3.048486 3.145694 0.000000 10 C 4.629870 3.890706 3.233365 1.895166 0.000000 11 H 5.650390 4.723600 4.243442 2.506763 1.096385 12 H 4.868842 4.509887 3.520334 2.500524 1.096356 13 H 4.330579 3.533198 2.703065 2.528054 1.096235 14 C 5.289938 4.745665 4.847036 1.892835 3.092291 15 H 6.221658 5.485198 5.594707 2.505801 3.284148 16 H 5.438723 4.931585 5.328406 2.517923 4.058107 17 H 5.447056 5.228687 5.016631 2.497847 3.319443 18 C 4.475823 3.008945 3.909701 1.896597 3.100092 19 C 5.052085 3.678742 4.922222 2.882662 4.405218 20 C 5.979010 4.464015 5.899992 4.196400 5.530128 21 C 6.378099 4.681229 6.051791 4.728181 5.669190 22 C 5.940792 4.176639 5.270652 4.209202 4.737816 23 C 5.005408 3.324239 4.148836 2.900404 3.361186 24 H 5.027475 3.450089 3.834074 3.029102 2.846542 25 H 6.579673 4.812781 5.773372 5.055679 5.270510 26 H 7.271768 5.578506 7.006023 5.815240 6.711694 27 H 6.641477 5.252922 6.772666 5.036797 6.502542 28 H 5.111048 4.044995 5.223818 2.998599 4.758861 29 C 4.147791 5.050779 4.979367 4.512443 5.763064 30 H 4.454686 5.624551 5.518946 5.505343 6.693012 31 H 5.161332 5.893711 5.837964 4.854629 6.114332 32 H 3.774610 4.454036 4.754262 4.156547 5.661355 33 H 4.365048 5.447322 4.630537 4.677819 5.204144 34 H 3.154397 3.816789 2.619019 3.125835 3.178992 11 12 13 14 15 11 H 0.000000 12 H 1.767890 0.000000 13 H 1.769419 1.766736 0.000000 14 C 3.323076 3.273107 4.062109 0.000000 15 H 3.141706 3.535489 4.313635 1.096252 0.000000 16 H 4.322870 4.298648 4.942994 1.096481 1.768738 17 H 3.661044 3.126580 4.318295 1.095867 1.774677 18 C 3.294619 4.052706 3.362567 3.090650 3.326759 19 C 4.564450 5.272509 4.749104 3.475768 3.712450 20 C 5.567392 6.483250 5.738161 4.807894 4.898828 21 C 5.595932 6.719934 5.673687 5.643955 5.630180 22 C 4.627025 5.827115 4.585090 5.426516 5.392816 23 C 3.359179 4.443658 3.269764 4.287684 4.341278 24 H 2.809096 3.927649 2.513518 4.576149 4.605628 25 H 5.076847 6.363178 4.956771 6.355671 6.262514 26 H 6.589695 7.774709 6.668464 6.683716 6.623611 27 H 6.547142 7.408882 6.767013 5.395156 5.491341 28 H 5.002035 5.465350 5.253353 3.103487 3.481894 29 C 6.630017 5.530148 6.247015 4.302644 5.367556 30 H 7.611058 6.422794 7.083494 5.399299 6.465686 31 H 6.866767 5.823318 6.750920 4.194423 5.172449 32 H 6.498692 5.639213 6.107528 4.084182 5.154091 33 H 6.125786 4.603894 5.620340 4.661474 5.624413 34 H 4.216689 2.687774 3.372790 3.914214 4.773344 16 17 18 19 20 16 H 0.000000 17 H 1.766595 0.000000 18 C 3.296886 4.044754 0.000000 19 C 3.227258 4.509675 1.408366 0.000000 20 C 4.509761 5.867073 2.447862 1.395305 0.000000 21 C 5.562035 6.697362 2.831765 2.417317 1.396300 22 C 5.612059 6.408573 2.447062 2.782444 2.412593 23 C 4.639603 5.191552 1.407171 2.403068 2.784010 24 H 5.138548 5.337493 2.164599 3.397130 3.871461 25 H 6.626257 7.302040 3.426762 3.869745 3.399917 26 H 6.549558 7.749182 3.918840 3.403728 2.158245 27 H 4.900685 6.439719 3.427858 2.154931 1.087316 28 H 2.544026 4.076601 2.166591 1.088555 2.140621 29 C 4.020892 3.901201 5.794820 5.882534 7.124799 30 H 5.096547 4.976282 6.730130 6.784533 7.964723 31 H 3.818038 3.676145 6.171280 6.169151 7.428007 32 H 3.634465 3.967113 5.137222 5.053710 6.218583 33 H 4.883484 3.922927 6.378600 6.909317 8.251507 34 H 4.498032 3.497236 4.826850 5.729366 7.027597 21 22 23 24 25 21 C 0.000000 22 C 1.395315 0.000000 23 C 2.418422 1.396634 0.000000 24 H 3.394268 2.142095 1.087665 0.000000 25 H 2.156245 1.087321 2.155549 2.459402 0.000000 26 H 1.087076 2.157664 3.404975 4.290106 2.487218 27 H 2.157251 3.399832 3.871306 4.958772 4.301133 28 H 3.393771 3.870770 3.397883 4.310767 4.958085 29 C 8.144309 8.097332 7.023724 7.302855 9.046280 30 H 8.977174 8.952632 7.915552 8.182023 9.881994 31 H 8.531711 8.550027 7.476595 7.795156 9.537428 32 H 7.280025 7.351379 6.390374 6.796837 8.328554 33 H 9.050202 8.671685 7.402759 7.361519 9.490321 34 H 7.536024 6.892457 5.562008 5.310464 7.575103 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.289218 2.457847 0.000000 29 C 9.119727 7.446280 5.187582 0.000000 30 H 9.920146 8.237949 6.092744 1.098286 0.000000 31 H 9.506731 7.681475 5.362715 1.099041 1.760211 32 H 8.214670 6.477946 4.331071 1.093841 1.770836 33 H 10.099327 8.797382 6.443705 2.196991 2.521131 34 H 8.597363 7.793568 5.620509 3.503671 4.136512 31 32 33 34 31 H 0.000000 32 H 1.770038 0.000000 33 H 2.589501 3.110880 0.000000 34 H 4.119709 3.828688 2.332866 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0416744 0.3327257 0.3163772 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.5606029558 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001986 0.000113 -0.000238 Rot= 1.000000 -0.000106 -0.000113 -0.000123 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) = -796.941637254 A.U. after 11 cycles NFock= 11 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 -0.000037136 0.001426782 0.000015486 2 6 0.000066925 -0.002439901 -0.000074933 3 6 0.000092805 0.002435584 0.000027779 4 1 0.000039608 -0.001395893 -0.000010359 5 6 -0.000070965 0.000101032 -0.000100114 6 1 -0.000008566 -0.000025473 0.000011873 7 1 0.000004317 0.000014985 -0.000026427 8 1 -0.000010314 -0.000041387 0.000026242 9 14 -0.000071287 0.000124731 0.000051320 10 6 0.000014154 -0.000027779 0.000008572 11 1 -0.000012398 -0.000002028 -0.000009736 12 1 -0.000006005 0.000028170 0.000002898 13 1 0.000016243 -0.000002415 -0.000014587 14 6 -0.000064636 0.000032109 -0.000009426 15 1 0.000019488 -0.000006367 0.000005139 16 1 0.000022885 -0.000022400 0.000031898 17 1 0.000011568 0.000022214 -0.000006302 18 6 -0.000029743 -0.000061110 0.000082482 19 6 0.000034400 -0.000091859 -0.000012077 20 6 -0.000016669 0.000003612 -0.000039349 21 6 -0.000025849 -0.000017520 0.000028921 22 6 0.000032018 -0.000001438 0.000007315 23 6 0.000014929 0.000096231 0.000002779 24 1 -0.000001623 -0.000005351 -0.000022142 25 1 -0.000005003 -0.000001312 0.000003576 26 1 -0.000003135 -0.000008216 0.000003730 27 1 0.000003852 -0.000011606 0.000008285 28 1 0.000007930 -0.000002660 -0.000012152 29 6 -0.000003645 -0.000135065 0.000026484 30 1 0.000086731 -0.000020617 -0.000079847 31 1 -0.000089745 -0.000023193 0.000078957 32 1 0.000006157 0.000028358 -0.000005479 33 1 0.000000742 0.000041600 0.000003254 34 1 -0.000018031 -0.000011816 -0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439901 RMS 0.000396601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052526 RMS 0.000131266 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= -1.13D-05 DEPred=-8.12D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 8.4853D-01 1.6837D-01 Trust test= 1.39D+00 RLast= 5.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00212 0.00247 0.00478 0.00732 0.00843 Eigenvalues --- 0.00863 0.01264 0.01506 0.01674 0.02004 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.03000 0.03756 0.04403 Eigenvalues --- 0.04959 0.05055 0.05353 0.05452 0.05555 Eigenvalues --- 0.05664 0.05697 0.05776 0.05870 0.05877 Eigenvalues --- 0.07242 0.07460 0.14974 0.15302 0.15894 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 --- 0.16004 0.16131 0.16950 0.17982 0.18232 Eigenvalues --- 0.19702 0.19896 0.19986 0.21026 0.21982 Eigenvalues --- 0.22000 0.22000 0.22609 0.23473 0.24830 Eigenvalues --- 0.28545 0.31822 0.32035 0.33798 0.33828 Eigenvalues --- 0.33967 0.34010 0.34077 0.34088 0.34091 Eigenvalues --- 0.34097 0.34107 0.34155 0.34184 0.34373 Eigenvalues --- 0.34548 0.34731 0.34780 0.34988 0.35095 Eigenvalues --- 0.35124 0.35126 0.35153 0.41320 0.41482 Eigenvalues --- 0.44830 0.45521 0.46269 0.46356 0.56881 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 1 RFO step: Lambda=-9.40448615D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70250 -0.83082 0.13415 -0.00583 Iteration 1 RMS(Cart)= 0.01574690 RMS(Int)= 0.00007472 Iteration 2 RMS(Cart)= 0.00012485 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 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 2.53498 -0.00002 0.00000 -0.00002 -0.00001 2.53497 R2 2.84133 -0.00002 -0.00004 -0.00002 -0.00006 2.84127 R3 2.06138 0.00000 0.00003 -0.00001 0.00002 2.06140 R4 2.84500 0.00001 -0.00035 0.00005 -0.00030 2.84470 R5 2.06430 0.00002 0.00001 0.00007 0.00007 2.06437 R6 2.07656 0.00002 0.00007 0.00007 0.00014 2.07670 R7 2.91914 -0.00008 -0.00080 0.00011 -0.00069 2.91844 R8 3.63778 0.00011 0.00034 0.00019 0.00053 3.63830 R9 2.07273 0.00002 0.00001 0.00002 0.00003 2.07276 R10 2.07050 -0.00001 -0.00004 0.00005 0.00002 2.07052 R11 2.07359 0.00002 -0.00005 0.00008 0.00003 2.07363 R12 3.58134 -0.00001 0.00002 -0.00015 -0.00013 3.58121 R13 3.57694 0.00000 -0.00002 -0.00001 -0.00003 3.57691 R14 3.58405 0.00004 0.00002 0.00012 0.00014 3.58419 R15 2.07187 -0.00001 0.00002 -0.00002 0.00001 2.07187 R16 2.07181 0.00000 0.00004 0.00001 0.00005 2.07186 R17 2.07158 0.00000 0.00000 0.00001 0.00000 2.07159 R18 2.07162 0.00000 -0.00004 -0.00001 -0.00005 2.07157 R19 2.07205 0.00000 0.00005 0.00001 0.00006 2.07211 R20 2.07089 0.00000 -0.00005 0.00001 -0.00004 2.07085 R21 2.66143 0.00003 0.00004 0.00008 0.00012 2.66155 R22 2.65917 -0.00003 -0.00014 -0.00010 -0.00024 2.65893 R23 2.63675 -0.00002 -0.00003 -0.00008 -0.00011 2.63664 R24 2.05707 0.00002 0.00006 0.00006 0.00012 2.05719 R25 2.63863 0.00002 0.00005 0.00006 0.00011 2.63874 R26 2.05473 0.00000 0.00000 0.00000 0.00001 2.05473 R27 2.63676 -0.00002 -0.00004 -0.00004 -0.00009 2.63668 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63926 0.00002 0.00007 0.00004 0.00010 2.63936 R30 2.05474 0.00000 0.00001 0.00000 0.00000 2.05474 R31 2.05539 -0.00001 -0.00003 -0.00002 -0.00005 2.05534 R32 2.07546 0.00007 0.00024 -0.00006 0.00018 2.07564 R33 2.07689 -0.00007 -0.00025 0.00009 -0.00016 2.07673 R34 2.06706 0.00000 0.00001 -0.00003 -0.00002 2.06704 A1 2.23309 -0.00002 0.00031 -0.00007 0.00023 2.23332 A2 2.04638 0.00001 -0.00002 0.00001 -0.00002 2.04636 A3 2.00371 0.00002 -0.00027 0.00005 -0.00022 2.00349 A4 2.24696 0.00006 -0.00003 0.00025 0.00021 2.24718 A5 2.03783 -0.00002 -0.00004 -0.00010 -0.00014 2.03769 A6 1.99791 -0.00002 0.00010 -0.00012 -0.00002 1.99788 A7 1.91184 0.00002 0.00027 0.00016 0.00043 1.91227 A8 1.94101 -0.00020 0.00114 -0.00043 0.00071 1.94171 A9 1.92512 0.00021 -0.00046 0.00050 0.00004 1.92516 A10 1.89455 -0.00036 0.00056 -0.00005 0.00051 1.89507 A11 1.82366 0.00037 -0.00210 0.00021 -0.00189 1.82177 A12 1.96339 -0.00003 0.00041 -0.00033 0.00008 1.96347 A13 1.93578 0.00003 0.00041 -0.00002 0.00039 1.93616 A14 1.94669 -0.00006 0.00011 -0.00015 -0.00004 1.94665 A15 1.94155 0.00008 -0.00084 0.00079 -0.00004 1.94151 A16 1.88685 0.00000 -0.00011 -0.00023 -0.00034 1.88650 A17 1.87069 -0.00004 0.00021 -0.00027 -0.00006 1.87063 A18 1.87924 -0.00001 0.00023 -0.00015 0.00008 1.87932 A19 1.92746 0.00002 0.00135 0.00020 0.00156 1.92902 A20 1.90181 0.00002 -0.00042 0.00015 -0.00027 1.90154 A21 1.90238 -0.00006 -0.00115 -0.00088 -0.00203 1.90034 A22 1.91009 -0.00001 0.00054 0.00032 0.00086 1.91094 A23 1.91441 0.00002 -0.00006 0.00020 0.00014 1.91456 A24 1.90752 0.00001 -0.00028 0.00000 -0.00028 1.90724 A25 1.93754 0.00002 0.00013 0.00005 0.00018 1.93773 A26 1.92953 0.00002 0.00017 0.00014 0.00031 1.92984 A27 1.96547 -0.00004 -0.00031 -0.00025 -0.00056 1.96491 A28 1.87556 -0.00002 -0.00006 -0.00013 -0.00020 1.87536 A29 1.87807 0.00001 0.00003 0.00010 0.00013 1.87820 A30 1.87397 0.00001 0.00004 0.00010 0.00014 1.87411 A31 1.93918 -0.00001 0.00040 -0.00014 0.00026 1.93944 A32 1.95474 -0.00006 -0.00055 -0.00056 -0.00111 1.95362 A33 1.92926 0.00005 0.00005 0.00052 0.00057 1.92983 A34 1.87688 0.00002 -0.00010 -0.00007 -0.00017 1.87670 A35 1.88684 -0.00001 0.00028 0.00010 0.00038 1.88722 A36 1.87405 0.00001 -0.00007 0.00018 0.00011 1.87416 A37 2.10699 -0.00007 -0.00055 -0.00041 -0.00096 2.10603 A38 2.13076 0.00007 0.00057 0.00039 0.00097 2.13173 A39 2.04534 0.00000 -0.00001 0.00002 0.00000 2.04534 A40 2.12300 0.00000 0.00003 -0.00001 0.00002 2.12303 A41 2.09160 0.00000 0.00004 0.00005 0.00009 2.09170 A42 2.06857 0.00000 -0.00007 -0.00005 -0.00012 2.06845 A43 2.09399 0.00000 -0.00002 -0.00002 -0.00004 2.09395 A44 2.09343 0.00001 -0.00001 0.00004 0.00003 2.09346 A45 2.09577 0.00000 0.00003 -0.00002 0.00001 2.09577 A46 2.08723 0.00000 -0.00002 0.00002 0.00000 2.08723 A47 2.09773 0.00000 0.00001 -0.00002 -0.00001 2.09771 A48 2.09823 0.00000 0.00001 0.00000 0.00001 2.09824 A49 2.09514 0.00000 0.00001 -0.00002 0.00000 2.09514 A50 2.09556 0.00000 0.00000 0.00002 0.00002 2.09559 A51 2.09248 0.00000 -0.00002 -0.00001 -0.00002 2.09245 A52 2.12167 0.00001 0.00001 0.00000 0.00002 2.12168 A53 2.09131 -0.00002 -0.00011 -0.00012 -0.00023 2.09108 A54 2.07020 0.00002 0.00010 0.00012 0.00022 2.07042 A55 1.93100 0.00018 -0.00086 0.00048 -0.00039 1.93062 A56 1.94076 -0.00020 0.00065 -0.00045 0.00019 1.94095 A57 1.96960 0.00002 0.00016 0.00002 0.00018 1.96978 A58 1.85816 0.00000 0.00001 -0.00004 -0.00003 1.85813 A59 1.88087 -0.00005 -0.00015 0.00002 -0.00013 1.88074 A60 1.87870 0.00004 0.00019 -0.00003 0.00016 1.87886 D1 -0.01573 0.00027 0.00351 -0.00101 0.00250 -0.01323 D2 -3.12179 -0.00024 0.00267 -0.00209 0.00059 -3.12121 D3 3.13112 0.00027 0.00012 0.00194 0.00207 3.13319 D4 0.02506 -0.00024 -0.00071 0.00086 0.00015 0.02521 D5 2.20359 0.00002 -0.00550 -0.00112 -0.00662 2.19697 D6 -2.01848 0.00001 -0.00563 -0.00115 -0.00678 -2.02526 D7 0.09466 -0.00006 -0.00480 -0.00150 -0.00630 0.08836 D8 -0.94316 0.00002 -0.00218 -0.00401 -0.00619 -0.94935 D9 1.11795 0.00001 -0.00231 -0.00404 -0.00635 1.11160 D10 -3.05209 -0.00006 -0.00148 -0.00439 -0.00587 -3.05796 D11 0.00000 -0.00105 0.00000 0.00000 0.00000 0.00000 D12 -2.09422 -0.00050 -0.00160 0.00023 -0.00137 -2.09559 D13 1.99803 -0.00048 -0.00263 0.00062 -0.00201 1.99601 D14 3.10674 -0.00055 0.00082 0.00106 0.00188 3.10862 D15 1.01251 0.00000 -0.00078 0.00129 0.00051 1.01302 D16 -1.17842 0.00002 -0.00181 0.00168 -0.00013 -1.17856 D17 1.05980 -0.00014 0.00190 -0.00088 0.00102 1.06082 D18 -3.11914 -0.00016 0.00211 -0.00129 0.00082 -3.11832 D19 -1.02061 -0.00015 0.00191 -0.00104 0.00087 -1.01974 D20 -1.04465 0.00019 0.00049 -0.00077 -0.00028 -1.04493 D21 1.05960 0.00017 0.00071 -0.00119 -0.00048 1.05912 D22 -3.12506 0.00017 0.00050 -0.00094 -0.00044 -3.12549 D23 -3.05394 -0.00002 0.00248 -0.00081 0.00167 -3.05227 D24 -0.94969 -0.00005 0.00269 -0.00122 0.00147 -0.94822 D25 1.14884 -0.00004 0.00249 -0.00097 0.00151 1.15035 D26 1.06728 -0.00014 0.00648 0.00081 0.00728 1.07456 D27 -1.03128 -0.00016 0.00525 0.00019 0.00544 -1.02584 D28 -3.11166 -0.00014 0.00651 0.00062 0.00713 -3.10452 D29 3.12050 0.00019 0.00541 0.00135 0.00676 3.12726 D30 1.02194 0.00018 0.00418 0.00074 0.00492 1.02686 D31 -1.05843 0.00019 0.00544 0.00116 0.00661 -1.05182 D32 -1.11092 -0.00003 0.00503 0.00125 0.00628 -1.10464 D33 3.07371 -0.00004 0.00380 0.00063 0.00443 3.07814 D34 0.99334 -0.00003 0.00507 0.00106 0.00612 0.99946 D35 3.10492 -0.00003 -0.00221 -0.00103 -0.00323 3.10169 D36 -1.09844 -0.00003 -0.00209 -0.00107 -0.00316 -1.10160 D37 0.99778 -0.00003 -0.00213 -0.00102 -0.00314 0.99464 D38 -1.08468 0.00000 -0.00155 -0.00051 -0.00205 -1.08673 D39 0.99515 0.00000 -0.00143 -0.00055 -0.00198 0.99317 D40 3.09137 0.00000 -0.00147 -0.00050 -0.00196 3.08941 D41 1.00788 0.00002 -0.00159 -0.00019 -0.00179 1.00610 D42 3.08771 0.00001 -0.00148 -0.00023 -0.00171 3.08600 D43 -1.09926 0.00002 -0.00152 -0.00018 -0.00169 -1.10095 D44 3.11060 0.00004 0.00156 0.00074 0.00230 3.11290 D45 -1.07322 0.00002 0.00133 0.00017 0.00150 -1.07172 D46 1.01575 0.00003 0.00091 0.00037 0.00128 1.01703 D47 1.00136 0.00001 -0.00017 0.00021 0.00004 1.00140 D48 3.10072 -0.00002 -0.00040 -0.00036 -0.00076 3.09996 D49 -1.09349 -0.00001 -0.00082 -0.00016 -0.00098 -1.09447 D50 -1.09542 -0.00001 -0.00025 -0.00023 -0.00049 -1.09591 D51 1.00394 -0.00004 -0.00048 -0.00081 -0.00129 1.00265 D52 3.09291 -0.00003 -0.00090 -0.00060 -0.00151 3.09141 D53 1.29956 -0.00007 -0.01151 -0.01081 -0.02231 1.27724 D54 -1.82677 -0.00007 -0.01194 -0.01084 -0.02278 -1.84954 D55 -2.87138 -0.00006 -0.01060 -0.01099 -0.02158 -2.89297 D56 0.28548 -0.00006 -0.01103 -0.01102 -0.02205 0.26343 D57 -0.77726 -0.00006 -0.01015 -0.01047 -0.02062 -0.79788 D58 2.37961 -0.00006 -0.01058 -0.01051 -0.02108 2.35852 D59 -3.12576 0.00000 -0.00053 -0.00028 -0.00081 -3.12658 D60 0.02023 0.00000 -0.00068 -0.00012 -0.00080 0.01944 D61 0.00128 0.00000 -0.00012 -0.00024 -0.00036 0.00092 D62 -3.13590 0.00000 -0.00026 -0.00008 -0.00035 -3.13625 D63 3.12667 0.00000 0.00053 0.00025 0.00078 3.12745 D64 -0.01971 0.00000 0.00091 0.00042 0.00133 -0.01837 D65 -0.00016 0.00000 0.00012 0.00022 0.00034 0.00018 D66 3.13664 0.00001 0.00050 0.00039 0.00089 3.13754 D67 -0.00149 0.00000 0.00000 0.00019 0.00019 -0.00129 D68 -3.13955 0.00000 -0.00004 0.00003 -0.00002 -3.13956 D69 3.13576 0.00000 0.00015 0.00003 0.00018 3.13594 D70 -0.00230 0.00000 0.00010 -0.00013 -0.00003 -0.00233 D71 0.00053 0.00000 0.00012 -0.00010 0.00001 0.00054 D72 -3.13918 0.00000 0.00006 -0.00013 -0.00007 -3.13925 D73 3.13858 0.00000 0.00016 0.00006 0.00022 3.13880 D74 -0.00113 0.00000 0.00011 0.00003 0.00014 -0.00099 D75 0.00057 0.00000 -0.00012 0.00008 -0.00003 0.00054 D76 -3.13907 0.00000 -0.00018 -0.00003 -0.00021 -3.13928 D77 3.14028 0.00000 -0.00006 0.00011 0.00005 3.14033 D78 0.00064 0.00000 -0.00013 0.00000 -0.00013 0.00051 D79 -0.00076 0.00000 0.00000 -0.00015 -0.00015 -0.00091 D80 -3.13762 0.00000 -0.00038 -0.00031 -0.00070 -3.13831 D81 3.13889 0.00000 0.00006 -0.00004 0.00002 3.13891 D82 0.00203 0.00000 -0.00032 -0.00021 -0.00052 0.00151 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.076341 0.001800 NO RMS Displacement 0.015754 0.001200 NO Predicted change in Energy=-4.398741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044207 0.044241 -0.019794 2 6 0 0.008421 0.014689 1.320851 3 6 0 1.156789 -0.000938 2.294039 4 1 0 2.107027 0.015865 1.742274 5 6 0 1.123734 -1.266447 3.178620 6 1 0 1.204354 -2.173842 2.567693 7 1 0 1.944273 -1.271171 3.904696 8 1 0 0.182709 -1.335436 3.738811 9 14 0 1.176669 1.621764 3.330018 10 6 0 -0.416606 1.782636 4.343421 11 1 0 -0.396507 2.683847 4.967506 12 1 0 -1.287653 1.860035 3.682102 13 1 0 -0.583073 0.924604 5.005088 14 6 0 1.330255 3.098640 2.156129 15 1 0 1.315756 4.045441 2.708460 16 1 0 2.261740 3.067561 1.578453 17 1 0 0.501004 3.109008 1.439809 18 6 0 2.673912 1.588639 4.493857 19 6 0 3.977167 1.774575 3.993229 20 6 0 5.094341 1.736521 4.828208 21 6 0 4.934905 1.511136 6.197004 22 6 0 3.654899 1.324541 6.720015 23 6 0 2.542397 1.362990 5.876451 24 1 0 1.555140 1.217731 6.309089 25 1 0 3.521577 1.150624 7.785027 26 1 0 5.802708 1.482955 6.851110 27 1 0 6.087964 1.885532 4.412549 28 1 0 4.128458 1.957266 2.930767 29 6 0 1.253710 0.085473 -0.911995 30 1 0 1.222243 -0.732644 -1.644208 31 1 0 1.289742 1.019485 -1.489947 32 1 0 2.193283 0.001644 -0.358244 33 1 0 -0.911836 0.042858 -0.545075 34 1 0 -0.979120 -0.033181 1.785446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341448 0.000000 3 C 2.567820 1.505353 0.000000 4 H 2.713101 2.140501 1.098944 0.000000 5 C 3.621206 2.517248 1.544374 2.162008 0.000000 6 H 3.600128 2.788286 2.190585 2.508177 1.096858 7 H 4.554358 3.475228 2.197235 2.521709 1.095670 8 H 4.006221 2.774841 2.194786 3.084668 1.097316 9 Si 3.871988 2.825640 1.925307 2.442418 2.892661 10 C 4.719323 3.527352 3.139534 4.031894 3.609199 11 H 5.659939 4.537230 4.094902 4.877287 4.595222 12 H 4.333012 3.265060 3.371237 4.322933 3.980348 13 H 5.139840 3.840756 3.351647 4.325320 3.324136 14 C 3.964583 3.457700 3.107489 3.205955 4.487997 15 H 5.006976 4.458873 4.070651 4.218662 5.336111 16 H 4.075821 3.803135 3.338962 3.060004 4.758069 17 H 3.425186 3.135538 3.291128 3.498331 4.749301 18 C 5.447344 4.432846 3.109279 3.219656 3.504913 19 C 5.879336 5.098014 3.740886 3.414276 4.248939 20 C 7.202138 6.413489 4.994507 4.626845 5.244490 21 C 8.044830 7.091295 5.638587 5.484282 5.599164 22 C 7.752502 6.645561 5.252306 5.374611 5.065717 23 C 6.538024 5.384463 4.076013 4.369864 4.025523 24 H 6.611713 5.359306 4.214791 4.754456 4.019587 25 H 8.615765 7.444338 6.088453 6.309000 5.728076 26 H 9.079623 8.143299 6.674833 6.473840 6.552800 27 H 7.717708 7.072445 5.688878 5.145277 6.008421 28 H 5.389488 4.831163 3.615356 3.044295 4.413855 29 C 1.503536 2.557608 3.208662 2.788932 4.310187 30 H 2.151753 3.289901 4.006178 3.579297 4.853279 31 H 2.159586 3.248382 3.921414 3.481733 5.200823 32 H 2.175980 2.755568 2.847618 2.102337 3.906584 33 H 1.090844 2.080709 3.513075 3.787642 4.441141 34 H 2.076555 1.092418 2.195863 3.086838 2.807824 6 7 8 9 10 6 H 0.000000 7 H 1.774787 0.000000 8 H 1.765842 1.770524 0.000000 9 Si 3.871502 3.047712 3.146443 0.000000 10 C 4.629735 3.884839 3.232199 1.895097 0.000000 11 H 5.649690 4.717095 4.242619 2.506844 1.096388 12 H 4.870747 4.505480 3.517985 2.500724 1.096383 13 H 4.328528 3.524170 2.701418 2.527565 1.096237 14 C 5.290019 4.746552 4.845903 1.892820 3.093159 15 H 6.221874 5.485653 5.594574 2.505971 3.285493 16 H 5.437736 4.933233 5.326904 2.517079 4.058277 17 H 5.447506 5.229212 5.013961 2.498261 3.321481 18 C 4.475039 3.009651 3.914895 1.896670 3.100253 19 C 5.030968 3.662932 4.912719 2.882012 4.407714 20 C 5.960945 4.452193 5.894730 4.195939 5.532422 21 C 6.377144 4.683993 6.060450 4.728233 5.669935 22 C 5.956982 4.194042 5.293312 4.209756 4.736582 23 C 5.024681 3.344305 4.173624 2.901120 3.358867 24 H 5.062001 3.482408 3.874087 3.030073 2.840906 25 H 6.606221 4.838383 5.805203 5.056448 5.268147 26 H 7.270810 5.581585 7.015277 5.815290 6.712539 27 H 6.612991 5.233819 6.760221 5.036096 6.505751 28 H 5.074274 4.017712 5.202283 2.997502 4.762740 29 C 4.149116 5.051521 4.979560 4.512294 5.769724 30 H 4.451683 5.621536 5.515513 5.503475 6.698072 31 H 5.164211 5.897261 5.840470 4.858764 6.125537 32 H 3.777808 4.455864 4.755634 4.154704 5.664725 33 H 4.368220 5.448348 4.631351 4.676660 5.212435 34 H 3.156248 3.817076 2.619418 3.126015 3.186982 11 12 13 14 15 11 H 0.000000 12 H 1.767787 0.000000 13 H 1.769508 1.766849 0.000000 14 C 3.325297 3.273557 4.062490 0.000000 15 H 3.144689 3.535777 4.315053 1.096226 0.000000 16 H 4.324256 4.299029 4.942373 1.096512 1.768629 17 H 3.664824 3.128435 4.319498 1.095846 1.774881 18 C 3.294130 4.052974 3.363072 3.090386 3.326877 19 C 4.572201 5.274698 4.747853 3.483422 3.727006 20 C 5.573710 6.485266 5.737903 4.812870 4.909395 21 C 5.595612 6.720617 5.675630 5.642902 5.629466 22 C 4.618755 5.826190 4.589263 5.420374 5.382144 23 C 3.347836 4.442016 3.274145 4.280486 4.328552 24 H 2.785366 3.923657 2.521566 4.564588 4.584515 25 H 5.063653 6.361285 4.962590 6.346743 6.246371 26 H 6.589414 7.775475 6.670664 6.682523 6.622735 27 H 6.556954 7.411742 6.765886 5.403596 5.508457 28 H 5.015130 5.468840 5.250497 3.119734 3.510155 29 C 6.636512 5.541960 6.252182 4.300979 5.365901 30 H 7.616267 6.433595 7.086520 5.397496 6.464098 31 H 6.878389 5.839485 6.760319 4.197428 5.175298 32 H 6.501141 5.647560 6.109447 4.081455 5.150439 33 H 6.134243 4.616536 5.629376 4.654168 5.618570 34 H 4.224593 2.697548 3.382351 3.908826 4.770070 16 17 18 19 20 16 H 0.000000 17 H 1.766672 0.000000 18 C 3.294947 4.044782 0.000000 19 C 3.231973 4.514906 1.408430 0.000000 20 C 4.511785 5.870581 2.447885 1.395248 0.000000 21 C 5.558712 6.696535 2.831750 2.417289 1.396359 22 C 5.604879 6.404058 2.447011 2.782400 2.412603 23 C 4.632183 5.186488 1.407046 2.403017 2.784018 24 H 5.128359 5.328979 2.164322 3.396984 3.871447 25 H 6.616902 7.295267 3.426688 3.869704 3.399947 26 H 6.546017 7.748179 3.918823 3.403692 2.158288 27 H 4.906046 6.445789 3.427901 2.154902 1.087319 28 H 2.558544 4.087528 2.166758 1.088618 2.140547 29 C 4.013889 3.903756 5.787894 5.859309 7.101151 30 H 5.089957 4.978919 6.720978 6.756955 7.936126 31 H 3.815033 3.683976 6.168126 6.152856 7.410007 32 H 3.627028 3.968943 5.127616 5.026017 6.190737 33 H 4.871323 3.916268 6.374784 6.891836 8.234977 34 H 4.490058 3.490499 4.828088 5.719010 7.019771 21 22 23 24 25 21 C 0.000000 22 C 1.395269 0.000000 23 C 2.418428 1.396689 0.000000 24 H 3.394329 2.142256 1.087637 0.000000 25 H 2.156220 1.087323 2.155587 2.459628 0.000000 26 H 1.087074 2.157629 3.404993 4.290218 2.487208 27 H 2.157312 3.399840 3.871317 4.958761 4.301167 28 H 3.393772 3.870788 3.397912 4.310677 4.958106 29 C 8.131518 8.096208 7.026789 7.315525 9.050743 30 H 8.961195 8.950422 7.918005 8.195713 9.886561 31 H 8.521629 8.549299 7.480038 7.806068 9.540620 32 H 7.264044 7.347662 6.391132 6.807306 8.330509 33 H 9.044106 8.676366 7.410160 7.378744 9.501205 34 H 7.538067 6.904167 5.575545 5.333910 7.592933 26 27 28 29 30 26 H 0.000000 27 H 2.487974 0.000000 28 H 4.289192 2.457740 0.000000 29 C 9.105610 7.413568 5.151175 0.000000 30 H 9.902523 8.198438 6.050793 1.098381 0.000000 31 H 9.494993 7.655876 5.336708 1.098957 1.760201 32 H 8.197379 6.440345 4.288001 1.093830 1.770819 33 H 10.092697 8.773294 6.414905 2.196824 2.522655 34 H 8.599582 7.779897 5.600088 3.503683 4.134945 31 32 33 34 31 H 0.000000 32 H 1.770067 0.000000 33 H 2.587185 3.111007 0.000000 34 H 4.121170 3.828937 2.332732 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0395053 0.3335030 0.3163865 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.6309594063 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001394 -0.000082 -0.000210 Rot= 1.000000 -0.000030 -0.000039 -0.000027 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) = -796.941643911 A.U. after 11 cycles NFock= 11 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 -0.000054927 0.001421681 0.000012539 2 6 0.000019753 -0.002354619 -0.000105902 3 6 0.000124726 0.002682671 0.000025951 4 1 -0.000012352 -0.001486010 -0.000048102 5 6 -0.000059808 -0.000011777 -0.000021175 6 1 -0.000019812 -0.000011256 -0.000010200 7 1 -0.000000797 0.000019382 -0.000010714 8 1 0.000005335 -0.000039672 0.000026848 9 14 0.000013599 0.000031819 0.000084389 10 6 -0.000011245 -0.000058402 -0.000029757 11 1 -0.000021984 0.000007610 -0.000014335 12 1 0.000007805 0.000017034 0.000003083 13 1 0.000014735 0.000007930 -0.000002566 14 6 -0.000032267 0.000009136 -0.000024419 15 1 0.000001732 -0.000001854 0.000018756 16 1 0.000019843 -0.000007449 0.000036315 17 1 0.000001237 0.000035639 -0.000002256 18 6 -0.000013941 -0.000040686 0.000042250 19 6 0.000027291 -0.000055800 -0.000007648 20 6 -0.000014171 -0.000000682 -0.000026777 21 6 -0.000019602 -0.000008073 0.000019091 22 6 0.000019348 -0.000009686 0.000004174 23 6 -0.000003395 0.000067713 0.000007797 24 1 0.000000207 -0.000004979 -0.000015111 25 1 -0.000003836 -0.000002096 0.000002266 26 1 -0.000001821 -0.000009768 0.000003057 27 1 0.000003604 -0.000011499 0.000010761 28 1 0.000003418 0.000000361 -0.000004950 29 6 0.000002542 -0.000215232 0.000016002 30 1 0.000100705 0.000019011 -0.000071667 31 1 -0.000093744 0.000016649 0.000075427 32 1 0.000001802 0.000023705 -0.000000482 33 1 0.000001437 -0.000008884 0.000009785 34 1 -0.000005420 -0.000021916 -0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682671 RMS 0.000409735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069371 RMS 0.000134021 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= -6.66D-06 DEPred=-4.40D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 8.4853D-01 1.7864D-01 Trust test= 1.51D+00 RLast= 5.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00149 0.00232 0.00447 0.00729 0.00848 Eigenvalues --- 0.00864 0.01267 0.01506 0.01685 0.02005 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.03090 0.03762 0.04753 Eigenvalues --- 0.04961 0.05124 0.05351 0.05443 0.05622 Eigenvalues --- 0.05667 0.05698 0.05825 0.05872 0.05897 Eigenvalues --- 0.07248 0.07501 0.15128 0.15384 0.15889 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 0.16002 Eigenvalues --- 0.16028 0.16190 0.16965 0.18047 0.18519 Eigenvalues --- 0.19747 0.19897 0.19985 0.20725 0.21995 Eigenvalues --- 0.22000 0.22001 0.22589 0.23466 0.24700 Eigenvalues --- 0.28570 0.31936 0.32030 0.33807 0.33827 Eigenvalues --- 0.33967 0.34012 0.34078 0.34088 0.34093 Eigenvalues --- 0.34101 0.34107 0.34156 0.34172 0.34369 Eigenvalues --- 0.34460 0.34552 0.34734 0.34982 0.35091 Eigenvalues --- 0.35123 0.35126 0.35153 0.41320 0.41481 Eigenvalues --- 0.44816 0.45521 0.46263 0.46345 0.56876 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 1 RFO step: Lambda=-8.73609007D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15494 -1.55814 0.18207 0.19590 0.02522 Iteration 1 RMS(Cart)= 0.01320282 RMS(Int)= 0.00006107 Iteration 2 RMS(Cart)= 0.00010141 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53497 -0.00002 -0.00005 0.00000 -0.00005 2.53492 R2 2.84127 -0.00002 -0.00011 0.00005 -0.00006 2.84121 R3 2.06140 -0.00001 -0.00001 0.00000 -0.00001 2.06138 R4 2.84470 0.00005 -0.00002 0.00009 0.00007 2.84478 R5 2.06437 0.00001 0.00008 -0.00003 0.00005 2.06442 R6 2.07670 -0.00001 0.00013 -0.00013 0.00000 2.07670 R7 2.91844 0.00003 -0.00047 0.00054 0.00008 2.91852 R8 3.63830 0.00004 0.00092 -0.00070 0.00021 3.63852 R9 2.07276 0.00001 0.00007 0.00000 0.00006 2.07282 R10 2.07052 0.00000 -0.00003 0.00007 0.00004 2.07056 R11 2.07363 0.00001 0.00010 -0.00008 0.00002 2.07365 R12 3.58121 -0.00001 -0.00015 -0.00006 -0.00021 3.58100 R13 3.57691 0.00000 -0.00001 0.00004 0.00002 3.57693 R14 3.58419 0.00002 0.00027 -0.00021 0.00006 3.58425 R15 2.07187 0.00000 -0.00004 0.00005 0.00001 2.07189 R16 2.07186 -0.00001 0.00002 -0.00004 -0.00002 2.07185 R17 2.07159 -0.00001 -0.00001 0.00000 -0.00002 2.07157 R18 2.07157 0.00001 -0.00002 0.00003 0.00001 2.07158 R19 2.07211 -0.00001 0.00001 0.00002 0.00002 2.07213 R20 2.07085 0.00000 -0.00001 0.00001 0.00000 2.07085 R21 2.66155 0.00002 0.00011 0.00003 0.00013 2.66168 R22 2.65893 -0.00001 -0.00014 -0.00007 -0.00021 2.65872 R23 2.63664 -0.00002 -0.00010 -0.00002 -0.00012 2.63652 R24 2.05719 0.00001 0.00009 0.00002 0.00011 2.05730 R25 2.63874 0.00001 0.00009 0.00002 0.00011 2.63885 R26 2.05473 0.00000 0.00001 0.00000 0.00000 2.05474 R27 2.63668 -0.00001 -0.00008 -0.00001 -0.00009 2.63659 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63936 0.00001 0.00007 0.00002 0.00009 2.63945 R30 2.05474 0.00000 0.00001 -0.00001 0.00000 2.05474 R31 2.05534 -0.00001 -0.00005 -0.00002 -0.00007 2.05527 R32 2.07564 0.00003 0.00025 -0.00018 0.00008 2.07572 R33 2.07673 -0.00003 -0.00024 0.00019 -0.00005 2.07668 R34 2.06704 0.00000 -0.00002 -0.00002 -0.00003 2.06701 A1 2.23332 -0.00005 -0.00012 -0.00006 -0.00017 2.23315 A2 2.04636 0.00001 0.00003 0.00002 0.00005 2.04641 A3 2.00349 0.00004 0.00008 0.00004 0.00012 2.00362 A4 2.24718 0.00004 0.00040 -0.00012 0.00029 2.24747 A5 2.03769 -0.00001 -0.00024 0.00010 -0.00014 2.03756 A6 1.99788 -0.00002 -0.00016 -0.00004 -0.00019 1.99769 A7 1.91227 0.00000 0.00045 -0.00026 0.00020 1.91247 A8 1.94171 -0.00020 -0.00077 -0.00004 -0.00081 1.94090 A9 1.92516 0.00025 0.00082 0.00026 0.00108 1.92624 A10 1.89507 -0.00037 -0.00072 -0.00033 -0.00105 1.89402 A11 1.82177 0.00043 0.00055 0.00096 0.00151 1.82329 A12 1.96347 -0.00008 -0.00027 -0.00054 -0.00082 1.96265 A13 1.93616 -0.00001 0.00027 -0.00025 0.00002 1.93618 A14 1.94665 -0.00005 -0.00055 0.00037 -0.00018 1.94647 A15 1.94151 0.00008 0.00085 -0.00027 0.00058 1.94209 A16 1.88650 0.00002 -0.00033 0.00024 -0.00010 1.88640 A17 1.87063 -0.00003 -0.00024 0.00005 -0.00019 1.87044 A18 1.87932 -0.00002 -0.00003 -0.00013 -0.00016 1.87916 A19 1.92902 -0.00006 0.00056 -0.00053 0.00003 1.92904 A20 1.90154 0.00007 0.00023 0.00039 0.00063 1.90217 A21 1.90034 -0.00002 -0.00136 -0.00004 -0.00140 1.89894 A22 1.91094 -0.00001 0.00045 0.00003 0.00048 1.91142 A23 1.91456 0.00005 0.00022 0.00026 0.00047 1.91503 A24 1.90724 -0.00003 -0.00012 -0.00010 -0.00021 1.90702 A25 1.93773 0.00002 0.00019 0.00013 0.00032 1.93804 A26 1.92984 0.00000 0.00019 -0.00009 0.00010 1.92994 A27 1.96491 -0.00002 -0.00042 -0.00002 -0.00044 1.96447 A28 1.87536 -0.00002 -0.00022 -0.00014 -0.00036 1.87500 A29 1.87820 0.00000 0.00010 0.00004 0.00014 1.87835 A30 1.87411 0.00001 0.00016 0.00008 0.00024 1.87435 A31 1.93944 -0.00003 -0.00013 -0.00018 -0.00031 1.93912 A32 1.95362 -0.00004 -0.00083 -0.00018 -0.00101 1.95262 A33 1.92983 0.00005 0.00068 0.00033 0.00101 1.93084 A34 1.87670 0.00002 -0.00015 -0.00005 -0.00020 1.87650 A35 1.88722 -0.00001 0.00017 -0.00008 0.00009 1.88731 A36 1.87416 0.00001 0.00027 0.00017 0.00045 1.87460 A37 2.10603 -0.00003 -0.00058 -0.00022 -0.00080 2.10522 A38 2.13173 0.00003 0.00059 0.00016 0.00075 2.13248 A39 2.04534 0.00000 -0.00001 0.00007 0.00006 2.04540 A40 2.12303 0.00000 0.00000 -0.00003 -0.00003 2.12300 A41 2.09170 0.00000 0.00005 0.00004 0.00009 2.09179 A42 2.06845 0.00000 -0.00005 -0.00001 -0.00007 2.06839 A43 2.09395 0.00000 -0.00002 -0.00001 -0.00003 2.09391 A44 2.09346 0.00001 0.00006 0.00003 0.00009 2.09355 A45 2.09577 -0.00001 -0.00004 -0.00002 -0.00006 2.09572 A46 2.08723 0.00000 0.00002 0.00001 0.00003 2.08726 A47 2.09771 0.00000 -0.00002 -0.00002 -0.00004 2.09767 A48 2.09824 0.00000 0.00000 0.00001 0.00001 2.09825 A49 2.09514 0.00000 -0.00004 0.00002 -0.00002 2.09513 A50 2.09559 0.00000 0.00002 0.00000 0.00003 2.09561 A51 2.09245 0.00000 0.00001 -0.00002 -0.00001 2.09245 A52 2.12168 0.00000 0.00004 -0.00005 -0.00001 2.12167 A53 2.09108 -0.00001 -0.00024 0.00002 -0.00022 2.09086 A54 2.07042 0.00001 0.00020 0.00003 0.00024 2.07065 A55 1.93062 0.00022 0.00163 -0.00026 0.00136 1.93198 A56 1.94095 -0.00022 -0.00178 0.00038 -0.00140 1.93955 A57 1.96978 0.00000 0.00017 -0.00011 0.00006 1.96984 A58 1.85813 0.00000 0.00000 -0.00002 -0.00002 1.85811 A59 1.88074 -0.00005 0.00008 -0.00008 0.00000 1.88074 A60 1.87886 0.00005 -0.00011 0.00010 0.00000 1.87886 D1 -0.01323 0.00024 -0.00011 -0.00066 -0.00077 -0.01400 D2 -3.12121 -0.00024 -0.00090 0.00144 0.00054 -3.12066 D3 3.13319 0.00023 0.00049 -0.00214 -0.00164 3.13155 D4 0.02521 -0.00025 -0.00030 -0.00004 -0.00033 0.02488 D5 2.19697 0.00002 -0.00275 -0.00191 -0.00466 2.19231 D6 -2.02526 0.00003 -0.00284 -0.00186 -0.00470 -2.02997 D7 0.08836 -0.00007 -0.00414 -0.00154 -0.00568 0.08268 D8 -0.94935 0.00003 -0.00334 -0.00046 -0.00380 -0.95315 D9 1.11160 0.00003 -0.00343 -0.00041 -0.00384 1.10776 D10 -3.05796 -0.00006 -0.00474 -0.00009 -0.00482 -3.06278 D11 0.00000 -0.00107 0.00000 0.00000 0.00000 0.00000 D12 -2.09559 -0.00047 0.00107 0.00061 0.00169 -2.09391 D13 1.99601 -0.00041 0.00139 0.00115 0.00254 1.99855 D14 3.10862 -0.00060 0.00077 -0.00206 -0.00129 3.10733 D15 1.01302 -0.00001 0.00185 -0.00145 0.00040 1.01342 D16 -1.17856 0.00006 0.00216 -0.00090 0.00126 -1.17730 D17 1.06082 -0.00016 -0.00172 -0.00031 -0.00203 1.05879 D18 -3.11832 -0.00017 -0.00233 0.00007 -0.00226 -3.12058 D19 -1.01974 -0.00017 -0.00216 -0.00003 -0.00219 -1.02193 D20 -1.04493 0.00021 -0.00136 0.00026 -0.00110 -1.04603 D21 1.05912 0.00020 -0.00197 0.00063 -0.00133 1.05779 D22 -3.12549 0.00020 -0.00180 0.00054 -0.00126 -3.12675 D23 -3.05227 -0.00004 -0.00143 -0.00041 -0.00185 -3.05411 D24 -0.94822 -0.00006 -0.00204 -0.00003 -0.00208 -0.95030 D25 1.15035 -0.00005 -0.00187 -0.00013 -0.00200 1.14835 D26 1.07456 -0.00018 0.00129 -0.00058 0.00071 1.07527 D27 -1.02584 -0.00017 0.00024 -0.00053 -0.00029 -1.02613 D28 -3.10452 -0.00017 0.00104 -0.00062 0.00042 -3.10411 D29 3.12726 0.00018 0.00254 -0.00023 0.00231 3.12957 D30 1.02686 0.00019 0.00149 -0.00018 0.00130 1.02816 D31 -1.05182 0.00019 0.00229 -0.00027 0.00202 -1.04981 D32 -1.10464 -0.00004 0.00188 -0.00032 0.00155 -1.10309 D33 3.07814 -0.00004 0.00083 -0.00027 0.00055 3.07869 D34 0.99946 -0.00003 0.00162 -0.00036 0.00126 1.00072 D35 3.10169 -0.00001 -0.00165 0.00038 -0.00127 3.10042 D36 -1.10160 -0.00002 -0.00168 0.00023 -0.00145 -1.10305 D37 0.99464 -0.00002 -0.00163 0.00025 -0.00137 0.99327 D38 -1.08673 0.00002 -0.00072 0.00055 -0.00017 -1.08690 D39 0.99317 0.00002 -0.00075 0.00039 -0.00036 0.99281 D40 3.08941 0.00002 -0.00070 0.00042 -0.00028 3.08913 D41 1.00610 0.00001 -0.00045 0.00060 0.00015 1.00625 D42 3.08600 0.00001 -0.00048 0.00045 -0.00003 3.08596 D43 -1.10095 0.00001 -0.00043 0.00047 0.00004 -1.10091 D44 3.11290 -0.00001 0.00133 -0.00058 0.00075 3.11365 D45 -1.07172 -0.00003 0.00048 -0.00089 -0.00041 -1.07213 D46 1.01703 -0.00001 0.00074 -0.00057 0.00017 1.01720 D47 1.00140 0.00003 0.00022 -0.00019 0.00003 1.00143 D48 3.09996 0.00000 -0.00062 -0.00050 -0.00112 3.09883 D49 -1.09447 0.00003 -0.00036 -0.00018 -0.00054 -1.09502 D50 -1.09591 0.00000 -0.00025 -0.00046 -0.00070 -1.09661 D51 1.00265 -0.00003 -0.00109 -0.00077 -0.00186 1.00079 D52 3.09141 0.00000 -0.00083 -0.00045 -0.00128 3.09012 D53 1.27724 0.00000 -0.01586 -0.00462 -0.02048 1.25676 D54 -1.84954 -0.00001 -0.01580 -0.00530 -0.02110 -1.87064 D55 -2.89297 -0.00006 -0.01589 -0.00514 -0.02103 -2.91400 D56 0.26343 -0.00006 -0.01583 -0.00582 -0.02165 0.24178 D57 -0.79788 -0.00006 -0.01528 -0.00501 -0.02029 -0.81817 D58 2.35852 -0.00006 -0.01522 -0.00569 -0.02091 2.33761 D59 -3.12658 0.00000 -0.00017 -0.00051 -0.00068 -3.12726 D60 0.01944 0.00000 -0.00010 -0.00051 -0.00061 0.01883 D61 0.00092 0.00000 -0.00022 0.00013 -0.00009 0.00083 D62 -3.13625 0.00000 -0.00015 0.00014 -0.00001 -3.13627 D63 3.12745 0.00000 0.00014 0.00043 0.00057 3.12803 D64 -0.01837 0.00000 0.00050 0.00085 0.00136 -0.01702 D65 0.00018 0.00000 0.00021 -0.00022 -0.00002 0.00016 D66 3.13754 0.00000 0.00057 0.00020 0.00077 3.13831 D67 -0.00129 0.00000 0.00014 -0.00003 0.00011 -0.00118 D68 -3.13956 0.00000 -0.00002 -0.00012 -0.00014 -3.13970 D69 3.13594 0.00000 0.00008 -0.00004 0.00004 3.13598 D70 -0.00233 0.00000 -0.00008 -0.00013 -0.00021 -0.00254 D71 0.00054 0.00000 -0.00005 0.00001 -0.00004 0.00050 D72 -3.13925 0.00000 -0.00007 -0.00012 -0.00019 -3.13944 D73 3.13880 0.00000 0.00012 0.00010 0.00022 3.13902 D74 -0.00099 0.00000 0.00009 -0.00003 0.00006 -0.00092 D75 0.00054 0.00000 0.00003 -0.00010 -0.00007 0.00047 D76 -3.13928 0.00000 -0.00006 -0.00008 -0.00014 -3.13941 D77 3.14033 0.00000 0.00006 0.00003 0.00009 3.14042 D78 0.00051 0.00000 -0.00003 0.00005 0.00002 0.00053 D79 -0.00091 0.00000 -0.00012 0.00021 0.00009 -0.00081 D80 -3.13831 0.00000 -0.00047 -0.00021 -0.00068 -3.13899 D81 3.13891 0.00000 -0.00003 0.00019 0.00016 3.13908 D82 0.00151 0.00000 -0.00038 -0.00023 -0.00061 0.00090 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.069150 0.001800 NO RMS Displacement 0.013207 0.001200 NO Predicted change in Energy=-1.524105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047133 0.044809 -0.022452 2 6 0 0.010913 0.015165 1.318154 3 6 0 1.158696 0.001738 2.292124 4 1 0 2.109373 0.020384 1.741179 5 6 0 1.127839 -1.265439 3.174464 6 1 0 1.209289 -2.171665 2.561854 7 1 0 1.949035 -1.270329 3.899829 8 1 0 0.187498 -1.337145 3.735484 9 14 0 1.173750 1.621897 3.332364 10 6 0 -0.419533 1.775043 4.346740 11 1 0 -0.401836 2.673946 4.974229 12 1 0 -1.291007 1.852852 3.686045 13 1 0 -0.583290 0.913944 5.005077 14 6 0 1.323896 3.102955 2.163290 15 1 0 1.307279 4.047742 2.719013 16 1 0 2.256231 3.075538 1.586779 17 1 0 0.495286 3.114383 1.446247 18 6 0 2.671967 1.587963 4.494976 19 6 0 3.976152 1.753905 3.989568 20 6 0 5.094391 1.715780 4.823014 21 6 0 4.935192 1.510357 6.195034 22 6 0 3.654390 1.343746 6.722698 23 6 0 2.540732 1.382233 5.880586 24 1 0 1.552831 1.252160 6.316487 25 1 0 3.521288 1.185335 7.790154 26 1 0 5.803902 1.482017 6.847927 27 1 0 6.088744 1.848939 4.403736 28 1 0 4.127375 1.920786 2.924440 29 6 0 1.256992 0.089311 -0.913959 30 1 0 1.231813 -0.731265 -1.643720 31 1 0 1.286991 1.021750 -1.494741 32 1 0 2.196667 0.013726 -0.359228 33 1 0 -0.908652 0.039990 -0.548167 34 1 0 -0.976740 -0.035906 1.782236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341423 0.000000 3 C 2.568012 1.505391 0.000000 4 H 2.713636 2.140680 1.098942 0.000000 5 C 3.620076 2.516616 1.544414 2.161263 0.000000 6 H 3.597499 2.786596 2.190660 2.507735 1.096891 7 H 4.553142 3.474745 2.197158 2.520201 1.095692 8 H 4.006442 2.775501 2.195249 3.084435 1.097327 9 Si 3.874437 2.826803 1.925420 2.443789 2.892015 10 C 4.722428 3.529134 3.139565 4.032759 3.607371 11 H 5.663988 4.539423 4.095076 4.878543 4.593236 12 H 4.337348 3.267873 3.372044 4.324699 3.979481 13 H 5.140902 3.841130 3.350635 4.324571 3.320967 14 C 3.969867 3.460148 3.108286 3.208956 4.488183 15 H 5.012691 4.461462 4.071174 4.221271 5.335684 16 H 4.081060 3.805193 3.339212 3.062576 4.757951 17 H 3.432230 3.139455 3.293051 3.502155 4.750758 18 C 5.447773 4.432505 3.107838 3.218263 3.502854 19 C 5.869796 5.087513 3.726857 3.397825 4.230097 20 C 7.193434 6.404520 4.983276 4.613286 5.228663 21 C 8.043511 7.089998 5.636538 5.481067 5.596858 22 C 7.758646 6.652003 5.259226 5.380882 5.077526 23 C 6.546189 5.393018 4.085688 4.378972 4.040981 24 H 6.626233 5.375034 4.232540 4.770792 4.048609 25 H 8.625970 7.455119 6.100088 6.319866 5.747998 26 H 9.077888 8.141791 6.672669 6.470301 6.550451 27 H 7.703706 7.058581 5.672427 5.125253 5.985068 28 H 5.371390 4.812151 3.591047 3.013962 4.383122 29 C 1.503504 2.557448 3.208784 2.789455 4.308971 30 H 2.152735 3.289446 4.004186 3.576678 4.848819 31 H 2.158540 3.248687 3.923930 3.485717 5.201734 32 H 2.175978 2.755201 2.847313 2.102230 3.907126 33 H 1.090836 2.080714 3.513209 3.788134 4.439529 34 H 2.076470 1.092446 2.195789 3.086899 2.807010 6 7 8 9 10 6 H 0.000000 7 H 1.774770 0.000000 8 H 1.765755 1.770448 0.000000 9 Si 3.871183 3.047630 3.145015 0.000000 10 C 4.627676 3.883830 3.229216 1.894984 0.000000 11 H 5.647586 4.715744 4.239181 2.506990 1.096395 12 H 4.869499 4.505311 3.516319 2.500691 1.096375 13 H 4.324773 3.522115 2.696921 2.527124 1.096228 14 C 5.290898 4.746786 4.845377 1.892832 3.093598 15 H 6.222163 5.485257 5.593221 2.505744 3.285807 16 H 5.438749 4.932659 5.326195 2.516328 4.058126 17 H 5.449466 5.230597 5.015121 2.499053 3.323189 18 C 4.473387 3.007767 3.912246 1.896701 3.100702 19 C 5.010389 3.641874 4.896228 2.881458 4.410223 20 C 5.942986 4.434228 5.880533 4.195507 5.534772 21 C 6.374922 4.681593 6.057908 4.728188 5.670920 22 C 5.970700 4.208350 5.303768 4.210143 4.735825 23 C 5.041519 3.362973 4.187384 2.901640 3.357105 24 H 5.092923 3.515703 3.902590 3.030742 2.836112 25 H 6.629473 4.861779 5.823865 5.057016 5.266396 26 H 7.268444 5.579130 7.012772 5.815243 6.713639 27 H 6.585352 5.207777 6.739614 5.035529 6.508946 28 H 5.039330 3.984941 5.176343 2.996604 4.766398 29 C 4.146753 5.049762 4.979549 4.515197 5.772988 30 H 4.445459 5.615686 5.513031 5.504739 6.700309 31 H 5.163322 5.898585 5.841962 4.865587 6.132094 32 H 3.779360 4.455298 4.756918 4.154566 5.665057 33 H 4.364552 5.446831 4.631167 4.679460 5.216297 34 H 3.154043 3.816825 2.619895 3.126629 3.188526 11 12 13 14 15 11 H 0.000000 12 H 1.767551 0.000000 13 H 1.769600 1.766991 0.000000 14 C 3.326196 3.274028 4.062620 0.000000 15 H 3.145534 3.536068 4.315208 1.096233 0.000000 16 H 4.324513 4.299392 4.941672 1.096524 1.768515 17 H 3.666807 3.130336 4.320941 1.095844 1.774943 18 C 3.295044 4.053356 3.363213 3.090188 3.326700 19 C 4.580701 5.276825 4.746083 3.491374 3.741508 20 C 5.581170 6.487279 5.736911 4.818197 4.920069 21 C 5.597158 6.721449 5.676737 5.642055 5.628747 22 C 4.612976 5.825581 4.592698 5.414261 5.371221 23 C 3.338970 4.440689 3.278006 4.273157 4.315308 24 H 2.764753 3.920136 2.529268 4.552681 4.562608 25 H 5.053346 6.359832 4.967682 6.337776 6.229902 26 H 6.591102 7.776422 6.671957 6.681596 6.621970 27 H 6.567627 7.414567 6.764012 5.412571 5.525887 28 H 5.028184 5.472066 5.247203 3.136298 3.538232 29 C 6.640995 5.546387 6.253131 4.307666 5.373099 30 H 7.619811 6.438064 7.085747 5.403984 6.471325 31 H 6.886905 5.846139 6.764407 4.208796 5.187751 32 H 6.501904 5.648936 6.108545 4.082666 5.151685 33 H 6.139336 4.621819 5.631001 4.660260 5.625557 34 H 4.226421 2.700122 3.382857 3.910316 4.771841 16 17 18 19 20 16 H 0.000000 17 H 1.766970 0.000000 18 C 3.292920 4.045077 0.000000 19 C 3.237010 4.520598 1.408500 0.000000 20 C 4.514123 5.874556 2.447872 1.395186 0.000000 21 C 5.555415 6.696017 2.831678 2.417262 1.396418 22 C 5.597465 6.399690 2.446945 2.782403 2.412636 23 C 4.624392 5.181463 1.406933 2.403023 2.784041 24 H 5.117579 5.320293 2.164054 3.396879 3.871440 25 H 6.607200 7.288557 3.426609 3.869706 3.399991 26 H 6.542549 7.747526 3.918752 3.403647 2.158315 27 H 4.912020 6.452508 3.427943 2.154904 1.087319 28 H 2.573707 4.098999 2.166925 1.088675 2.140497 29 C 4.021159 3.911755 5.788324 5.848870 7.091113 30 H 5.096794 4.987923 6.718367 6.741024 7.919986 31 H 3.827954 3.695310 6.173772 6.151852 7.408913 32 H 3.628385 3.970958 5.125176 5.010670 6.176521 33 H 4.877400 3.924363 6.375762 6.884029 8.227659 34 H 4.491256 3.493433 4.827937 5.710243 7.012372 21 22 23 24 25 21 C 0.000000 22 C 1.395221 0.000000 23 C 2.418415 1.396734 0.000000 24 H 3.394375 2.142415 1.087602 0.000000 25 H 2.156193 1.087323 2.155622 2.459875 0.000000 26 H 1.087074 2.157592 3.404993 4.290322 2.487194 27 H 2.157329 3.399836 3.871342 4.958757 4.301166 28 H 3.393789 3.870846 3.397980 4.310605 4.958164 29 C 8.129348 8.101830 7.034591 7.329331 9.060347 30 H 8.954661 8.953854 7.924350 8.209867 9.895101 31 H 8.525300 8.557719 7.489810 7.819145 9.551341 32 H 7.259323 7.351706 6.397379 6.820074 8.339047 33 H 9.043409 8.682546 7.418135 7.392680 9.511244 34 H 7.537549 6.910786 5.583923 5.349512 7.603865 26 27 28 29 30 26 H 0.000000 27 H 2.487939 0.000000 28 H 4.289173 2.457732 0.000000 29 C 9.102796 7.397296 5.130956 0.000000 30 H 9.894983 8.174286 6.023765 1.098422 0.000000 31 H 9.498128 7.650693 5.329654 1.098931 1.760199 32 H 8.192137 6.418885 4.259928 1.093814 1.770841 33 H 10.091582 8.761118 6.399840 2.196873 2.525205 34 H 8.598977 7.768266 5.584376 3.503527 4.135021 31 32 33 34 31 H 0.000000 32 H 1.770032 0.000000 33 H 2.584705 3.111172 0.000000 34 H 4.120884 3.828686 2.332632 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0390554 0.3337979 0.3162073 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.6206559167 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000387 0.000493 -0.000216 Rot= 1.000000 0.000031 0.000051 0.000110 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) = -796.941649026 A.U. after 11 cycles NFock= 11 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 -0.000016153 0.001249889 0.000021103 2 6 -0.000017367 -0.002331629 -0.000074438 3 6 0.000056571 0.002587256 0.000041817 4 1 -0.000028852 -0.001374202 -0.000062802 5 6 -0.000030238 -0.000092660 0.000049862 6 1 -0.000011118 0.000013041 -0.000014331 7 1 -0.000013115 0.000020024 -0.000014319 8 1 -0.000000942 -0.000006022 0.000007163 9 14 0.000066674 -0.000054405 0.000025229 10 6 -0.000012980 -0.000043726 -0.000022736 11 1 -0.000021472 0.000009105 -0.000007961 12 1 0.000010399 -0.000000016 -0.000008352 13 1 0.000005182 0.000012814 0.000007931 14 6 0.000004763 0.000002762 -0.000004638 15 1 -0.000008580 0.000002378 0.000014312 16 1 0.000011467 0.000008808 0.000021298 17 1 0.000001437 0.000018076 -0.000002005 18 6 -0.000003009 0.000000476 0.000005586 19 6 0.000006777 -0.000014409 -0.000005308 20 6 -0.000002771 -0.000002344 -0.000001809 21 6 -0.000006661 -0.000006511 0.000005245 22 6 0.000003413 -0.000003771 0.000004056 23 6 -0.000009464 0.000015574 0.000002571 24 1 -0.000001067 -0.000004362 -0.000000560 25 1 -0.000002694 -0.000003506 0.000002459 26 1 -0.000001956 -0.000008737 0.000003325 27 1 0.000001359 -0.000007738 0.000007295 28 1 0.000000151 -0.000006488 -0.000001134 29 6 0.000005795 -0.000041273 -0.000001263 30 1 0.000018590 0.000012804 -0.000016652 31 1 -0.000012153 0.000009285 0.000017676 32 1 -0.000000095 0.000011460 -0.000000084 33 1 0.000002563 0.000016169 0.000005177 34 1 0.000005547 0.000011877 -0.000003714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587256 RMS 0.000391434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026929 RMS 0.000124861 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= -5.11D-06 DEPred=-1.52D-06 R= 3.36D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 8.4853D-01 1.6022D-01 Trust test= 3.36D+00 RLast= 5.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00229 0.00411 0.00723 0.00847 Eigenvalues --- 0.00872 0.01278 0.01507 0.01709 0.02004 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.02919 0.03769 0.04143 Eigenvalues --- 0.04946 0.05059 0.05348 0.05435 0.05574 Eigenvalues --- 0.05668 0.05740 0.05821 0.05866 0.05877 Eigenvalues --- 0.07072 0.07255 0.15102 0.15322 0.15874 Eigenvalues --- 0.15937 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 0.16013 Eigenvalues --- 0.16041 0.16115 0.16811 0.17208 0.18122 Eigenvalues --- 0.18997 0.19838 0.19902 0.19987 0.21976 Eigenvalues --- 0.21999 0.22000 0.22009 0.23469 0.24707 Eigenvalues --- 0.28900 0.31827 0.32020 0.33810 0.33828 Eigenvalues --- 0.33965 0.34012 0.34079 0.34088 0.34092 Eigenvalues --- 0.34097 0.34108 0.34154 0.34192 0.34369 Eigenvalues --- 0.34530 0.34559 0.34734 0.34981 0.35090 Eigenvalues --- 0.35123 0.35126 0.35153 0.41319 0.41482 Eigenvalues --- 0.44815 0.45521 0.46262 0.46341 0.56863 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.60377918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58734 -0.63669 -0.23026 0.38219 -0.10258 Iteration 1 RMS(Cart)= 0.00580807 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 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 2.53492 -0.00001 -0.00002 0.00000 -0.00003 2.53490 R2 2.84121 0.00000 -0.00001 0.00000 0.00000 2.84121 R3 2.06138 0.00000 -0.00002 0.00000 -0.00002 2.06136 R4 2.84478 0.00003 0.00017 -0.00001 0.00016 2.84493 R5 2.06442 -0.00001 0.00002 -0.00004 -0.00002 2.06441 R6 2.07670 -0.00002 -0.00004 -0.00005 -0.00008 2.07662 R7 2.91852 0.00008 0.00042 0.00005 0.00047 2.91899 R8 3.63852 -0.00003 -0.00012 -0.00018 -0.00030 3.63822 R9 2.07282 0.00000 0.00002 -0.00003 0.00000 2.07282 R10 2.07056 -0.00002 0.00005 -0.00010 -0.00005 2.07051 R11 2.07365 0.00000 0.00002 -0.00001 0.00001 2.07366 R12 3.58100 0.00000 -0.00013 0.00006 -0.00007 3.58093 R13 3.57693 0.00001 0.00002 0.00003 0.00005 3.57698 R14 3.58425 0.00000 0.00000 -0.00004 -0.00005 3.58420 R15 2.07189 0.00000 0.00000 0.00002 0.00002 2.07191 R16 2.07185 0.00000 -0.00003 0.00000 -0.00002 2.07183 R17 2.07157 0.00000 -0.00001 -0.00001 -0.00002 2.07155 R18 2.07158 0.00001 0.00002 0.00002 0.00004 2.07162 R19 2.07213 0.00000 0.00000 0.00000 -0.00001 2.07212 R20 2.07085 0.00000 0.00002 -0.00001 0.00001 2.07086 R21 2.66168 0.00001 0.00006 0.00000 0.00006 2.66174 R22 2.65872 0.00000 -0.00007 0.00000 -0.00007 2.65865 R23 2.63652 0.00000 -0.00005 0.00001 -0.00004 2.63648 R24 2.05730 0.00000 0.00003 0.00001 0.00005 2.05734 R25 2.63885 0.00000 0.00004 0.00000 0.00004 2.63889 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63659 0.00000 -0.00003 0.00000 -0.00003 2.63655 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63945 0.00000 0.00002 0.00002 0.00004 2.63949 R30 2.05474 0.00000 0.00000 0.00001 0.00000 2.05474 R31 2.05527 0.00000 -0.00002 0.00000 -0.00002 2.05525 R32 2.07572 0.00000 -0.00009 0.00010 0.00000 2.07572 R33 2.07668 -0.00001 0.00011 -0.00012 0.00000 2.07668 R34 2.06701 0.00000 -0.00002 0.00000 -0.00002 2.06699 A1 2.23315 -0.00001 -0.00020 0.00012 -0.00008 2.23307 A2 2.04641 0.00000 0.00004 -0.00005 -0.00002 2.04640 A3 2.00362 0.00001 0.00016 -0.00006 0.00010 2.00371 A4 2.24747 0.00001 0.00015 -0.00007 0.00009 2.24756 A5 2.03756 0.00001 -0.00004 0.00003 0.00000 2.03755 A6 1.99769 -0.00001 -0.00014 0.00005 -0.00009 1.99760 A7 1.91247 -0.00001 -0.00003 -0.00015 -0.00019 1.91229 A8 1.94090 -0.00016 -0.00080 -0.00019 -0.00099 1.93992 A9 1.92624 0.00019 0.00072 0.00001 0.00073 1.92697 A10 1.89402 -0.00034 -0.00070 0.00003 -0.00067 1.89335 A11 1.82329 0.00040 0.00156 0.00046 0.00202 1.82530 A12 1.96265 -0.00006 -0.00063 -0.00012 -0.00074 1.96191 A13 1.93618 -0.00002 -0.00018 -0.00001 -0.00019 1.93600 A14 1.94647 -0.00003 -0.00007 -0.00018 -0.00025 1.94623 A15 1.94209 0.00002 0.00060 -0.00031 0.00030 1.94239 A16 1.88640 0.00002 0.00000 0.00017 0.00018 1.88658 A17 1.87044 0.00000 -0.00018 0.00021 0.00003 1.87047 A18 1.87916 0.00000 -0.00019 0.00014 -0.00005 1.87911 A19 1.92904 -0.00008 -0.00052 -0.00042 -0.00094 1.92810 A20 1.90217 0.00005 0.00050 0.00025 0.00075 1.90291 A21 1.89894 0.00003 -0.00032 0.00041 0.00008 1.89902 A22 1.91142 0.00000 0.00007 -0.00012 -0.00006 1.91136 A23 1.91503 0.00004 0.00029 0.00014 0.00043 1.91546 A24 1.90702 -0.00004 -0.00001 -0.00025 -0.00026 1.90676 A25 1.93804 0.00002 0.00012 0.00022 0.00033 1.93838 A26 1.92994 -0.00002 -0.00002 -0.00021 -0.00023 1.92971 A27 1.96447 0.00000 -0.00011 0.00005 -0.00006 1.96441 A28 1.87500 -0.00001 -0.00017 -0.00006 -0.00023 1.87477 A29 1.87835 -0.00001 0.00007 -0.00004 0.00003 1.87837 A30 1.87435 0.00001 0.00011 0.00003 0.00015 1.87449 A31 1.93912 -0.00002 -0.00032 -0.00006 -0.00038 1.93874 A32 1.95262 0.00000 -0.00034 0.00005 -0.00029 1.95232 A33 1.93084 0.00002 0.00053 0.00004 0.00057 1.93141 A34 1.87650 0.00001 -0.00007 -0.00004 -0.00011 1.87639 A35 1.88731 -0.00001 -0.00006 -0.00004 -0.00010 1.88721 A36 1.87460 0.00000 0.00027 0.00006 0.00033 1.87493 A37 2.10522 -0.00001 -0.00024 -0.00010 -0.00034 2.10488 A38 2.13248 0.00001 0.00020 0.00009 0.00029 2.13277 A39 2.04540 0.00000 0.00004 0.00001 0.00006 2.04546 A40 2.12300 0.00000 -0.00003 -0.00001 -0.00003 2.12297 A41 2.09179 0.00000 0.00004 -0.00001 0.00003 2.09182 A42 2.06839 0.00000 -0.00001 0.00002 0.00001 2.06839 A43 2.09391 0.00000 -0.00001 0.00000 -0.00001 2.09390 A44 2.09355 0.00000 0.00005 0.00001 0.00006 2.09361 A45 2.09572 0.00000 -0.00004 0.00000 -0.00004 2.09567 A46 2.08726 0.00000 0.00003 0.00000 0.00003 2.08729 A47 2.09767 0.00000 -0.00003 0.00000 -0.00003 2.09764 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A50 2.09561 0.00000 0.00001 -0.00001 0.00000 2.09561 A51 2.09245 0.00000 0.00000 0.00001 0.00001 2.09245 A52 2.12167 0.00000 -0.00002 -0.00001 -0.00003 2.12164 A53 2.09086 0.00000 -0.00007 0.00002 -0.00005 2.09081 A54 2.07065 0.00000 0.00009 -0.00001 0.00008 2.07073 A55 1.93198 0.00004 0.00088 -0.00029 0.00059 1.93258 A56 1.93955 -0.00004 -0.00079 0.00021 -0.00058 1.93897 A57 1.96984 0.00000 -0.00005 0.00005 0.00000 1.96983 A58 1.85811 0.00000 -0.00002 0.00001 -0.00001 1.85810 A59 1.88074 -0.00001 0.00004 0.00004 0.00008 1.88083 A60 1.87886 0.00001 -0.00005 -0.00002 -0.00008 1.87878 D1 -0.01400 0.00024 -0.00187 0.00095 -0.00092 -0.01492 D2 -3.12066 -0.00026 -0.00091 0.00027 -0.00064 -3.12131 D3 3.13155 0.00025 -0.00089 0.00062 -0.00027 3.13128 D4 0.02488 -0.00025 0.00007 -0.00006 0.00001 0.02489 D5 2.19231 0.00001 -0.00053 -0.00029 -0.00082 2.19149 D6 -2.02997 0.00001 -0.00050 -0.00032 -0.00082 -2.03079 D7 0.08268 -0.00001 -0.00118 -0.00017 -0.00135 0.08133 D8 -0.95315 0.00000 -0.00149 0.00003 -0.00146 -0.95462 D9 1.10776 0.00000 -0.00146 0.00000 -0.00146 1.10630 D10 -3.06278 -0.00002 -0.00215 0.00016 -0.00199 -3.06477 D11 0.00000 -0.00103 0.00000 0.00000 0.00000 0.00000 D12 -2.09391 -0.00050 0.00140 0.00019 0.00158 -2.09232 D13 1.99855 -0.00044 0.00226 0.00047 0.00273 2.00129 D14 3.10733 -0.00054 -0.00094 0.00066 -0.00027 3.10706 D15 1.01342 -0.00001 0.00046 0.00085 0.00131 1.01473 D16 -1.17730 0.00004 0.00132 0.00113 0.00246 -1.17484 D17 1.05879 -0.00014 -0.00169 0.00042 -0.00128 1.05752 D18 -3.12058 -0.00014 -0.00186 0.00051 -0.00134 -3.12193 D19 -1.02193 -0.00014 -0.00173 0.00036 -0.00138 -1.02331 D20 -1.04603 0.00019 -0.00070 0.00071 0.00000 -1.04602 D21 1.05779 0.00019 -0.00087 0.00080 -0.00007 1.05772 D22 -3.12675 0.00019 -0.00075 0.00065 -0.00010 -3.12685 D23 -3.05411 -0.00005 -0.00183 0.00020 -0.00163 -3.05574 D24 -0.95030 -0.00005 -0.00199 0.00029 -0.00170 -0.95200 D25 1.14835 -0.00006 -0.00187 0.00014 -0.00173 1.14662 D26 1.07527 -0.00015 -0.00194 -0.00003 -0.00197 1.07330 D27 -1.02613 -0.00014 -0.00202 0.00023 -0.00179 -1.02792 D28 -3.10411 -0.00013 -0.00211 0.00015 -0.00196 -3.10606 D29 3.12957 0.00015 -0.00077 0.00006 -0.00071 3.12886 D30 1.02816 0.00016 -0.00084 0.00031 -0.00053 1.02763 D31 -1.04981 0.00017 -0.00094 0.00024 -0.00070 -1.05051 D32 -1.10309 -0.00005 -0.00098 0.00030 -0.00068 -1.10377 D33 3.07869 -0.00003 -0.00106 0.00056 -0.00050 3.07819 D34 1.00072 -0.00003 -0.00115 0.00048 -0.00067 1.00005 D35 3.10042 0.00001 0.00015 0.00104 0.00119 3.10161 D36 -1.10305 0.00000 0.00000 0.00097 0.00097 -1.10208 D37 0.99327 0.00000 0.00006 0.00090 0.00096 0.99422 D38 -1.08690 0.00003 0.00049 0.00100 0.00149 -1.08541 D39 0.99281 0.00002 0.00034 0.00093 0.00127 0.99408 D40 3.08913 0.00002 0.00040 0.00086 0.00126 3.09039 D41 1.00625 0.00000 0.00070 0.00070 0.00140 1.00765 D42 3.08596 -0.00001 0.00055 0.00063 0.00118 3.08714 D43 -1.10091 -0.00001 0.00061 0.00056 0.00117 -1.09974 D44 3.11365 -0.00004 -0.00022 -0.00109 -0.00131 3.11234 D45 -1.07213 -0.00005 -0.00076 -0.00116 -0.00192 -1.07405 D46 1.01720 -0.00003 -0.00029 -0.00103 -0.00132 1.01589 D47 1.00143 0.00002 0.00007 -0.00066 -0.00059 1.00084 D48 3.09883 0.00001 -0.00047 -0.00073 -0.00120 3.09764 D49 -1.09502 0.00003 0.00000 -0.00059 -0.00059 -1.09561 D50 -1.09661 0.00000 -0.00032 -0.00061 -0.00092 -1.09754 D51 1.00079 -0.00001 -0.00086 -0.00067 -0.00153 0.99926 D52 3.09012 0.00001 -0.00039 -0.00054 -0.00093 3.08920 D53 1.25676 0.00003 -0.00691 -0.00140 -0.00831 1.24845 D54 -1.87064 0.00002 -0.00714 -0.00178 -0.00891 -1.87956 D55 -2.91400 -0.00003 -0.00757 -0.00157 -0.00914 -2.92314 D56 0.24178 -0.00003 -0.00780 -0.00195 -0.00975 0.23204 D57 -0.81817 -0.00003 -0.00732 -0.00179 -0.00911 -0.82728 D58 2.33761 -0.00003 -0.00755 -0.00217 -0.00971 2.32790 D59 -3.12726 0.00000 -0.00023 -0.00040 -0.00063 -3.12788 D60 0.01883 0.00000 -0.00012 -0.00054 -0.00066 0.01816 D61 0.00083 0.00000 -0.00001 -0.00004 -0.00005 0.00078 D62 -3.13627 0.00000 0.00010 -0.00018 -0.00009 -3.13635 D63 3.12803 0.00000 0.00016 0.00047 0.00064 3.12866 D64 -0.01702 0.00000 0.00046 0.00038 0.00084 -0.01617 D65 0.00016 0.00000 -0.00005 0.00011 0.00006 0.00022 D66 3.13831 0.00000 0.00024 0.00002 0.00026 3.13857 D67 -0.00118 0.00000 0.00007 -0.00005 0.00002 -0.00116 D68 -3.13970 0.00000 -0.00006 -0.00003 -0.00008 -3.13978 D69 3.13598 0.00000 -0.00003 0.00009 0.00006 3.13604 D70 -0.00254 0.00000 -0.00016 0.00012 -0.00005 -0.00259 D71 0.00050 0.00000 -0.00007 0.00008 0.00001 0.00051 D72 -3.13944 0.00000 -0.00014 0.00007 -0.00007 -3.13951 D73 3.13902 0.00000 0.00006 0.00005 0.00011 3.13913 D74 -0.00092 0.00000 -0.00001 0.00005 0.00004 -0.00089 D75 0.00047 0.00000 0.00001 -0.00001 0.00000 0.00047 D76 -3.13941 0.00000 -0.00001 0.00001 -0.00001 -3.13942 D77 3.14042 0.00000 0.00008 -0.00001 0.00007 3.14049 D78 0.00053 0.00000 0.00006 0.00001 0.00007 0.00060 D79 -0.00081 0.00000 0.00006 -0.00009 -0.00003 -0.00084 D80 -3.13899 0.00000 -0.00024 0.00000 -0.00023 -3.13923 D81 3.13908 0.00000 0.00008 -0.00010 -0.00003 3.13905 D82 0.00090 0.00000 -0.00022 -0.00001 -0.00023 0.00067 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.028711 0.001800 NO RMS Displacement 0.005808 0.001200 NO Predicted change in Energy=-9.202070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046225 0.043896 -0.023263 2 6 0 0.011566 0.015533 1.317398 3 6 0 1.160457 0.003645 2.290209 4 1 0 2.110394 0.022253 1.738078 5 6 0 1.131221 -1.264464 3.171699 6 1 0 1.211823 -2.170056 2.558045 7 1 0 1.953702 -1.269618 3.895564 8 1 0 0.191945 -1.336998 3.734403 9 14 0 1.174033 1.622091 3.332843 10 6 0 -0.420200 1.770988 4.346290 11 1 0 -0.405111 2.669262 4.974764 12 1 0 -1.291217 1.847818 3.684899 13 1 0 -0.582668 0.908808 5.003515 14 6 0 1.323105 3.105953 2.167150 15 1 0 1.304192 4.049305 2.725273 16 1 0 2.256545 3.081396 1.592305 17 1 0 0.495570 3.118067 1.448869 18 6 0 2.671882 1.587616 4.495873 19 6 0 3.976701 1.745415 3.989412 20 6 0 5.094819 1.707507 4.822996 21 6 0 4.934867 1.510507 6.196185 22 6 0 3.653466 1.352047 6.724858 23 6 0 2.539890 1.390241 5.882588 24 1 0 1.551498 1.266408 6.319161 25 1 0 3.519818 1.200224 7.793203 26 1 0 5.803514 1.482306 6.849168 27 1 0 6.089703 1.834174 4.402968 28 1 0 4.128519 1.905593 2.923315 29 6 0 1.255080 0.089256 -0.916084 30 1 0 1.231304 -0.732368 -1.644715 31 1 0 1.282139 1.020976 -1.498159 32 1 0 2.195469 0.016931 -0.362150 33 1 0 -0.910157 0.037807 -0.547853 34 1 0 -0.975508 -0.035876 1.782654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341410 0.000000 3 C 2.568129 1.505474 0.000000 4 H 2.713593 2.140583 1.098898 0.000000 5 C 3.618951 2.516039 1.544662 2.160947 0.000000 6 H 3.594907 2.785071 2.190743 2.507190 1.096889 7 H 4.552032 3.474255 2.197180 2.519570 1.095665 8 H 4.006015 2.775569 2.195685 3.084368 1.097331 9 Si 3.876352 2.827433 1.925263 2.445308 2.891367 10 C 4.721588 3.527354 3.138382 4.032958 3.605626 11 H 5.663614 4.537865 4.094307 4.879606 4.591902 12 H 4.335130 3.264900 3.369991 4.323628 3.977170 13 H 5.139268 3.839077 3.349601 4.324540 3.319048 14 C 3.975491 3.463078 3.109005 3.211406 4.488484 15 H 5.017991 4.463666 4.071524 4.223939 5.335294 16 H 4.089252 3.809858 3.340812 3.066099 4.758922 17 H 3.437966 3.142811 3.293865 3.503621 4.751713 18 C 5.449747 4.432993 3.107784 3.220414 3.501633 19 C 5.869018 5.084727 3.721866 3.394244 4.221941 20 C 7.193200 6.402457 4.979694 4.611246 5.222021 21 C 8.045577 7.090585 5.636794 5.483363 5.596044 22 C 7.762769 6.655098 5.263021 5.386780 5.082596 23 C 6.550580 5.396592 4.090314 4.385524 4.047312 24 H 6.632250 5.380865 4.240276 4.779813 4.060600 25 H 8.631343 7.459716 6.105843 6.327609 5.756595 26 H 9.079963 8.142393 6.672970 6.472568 6.549721 27 H 7.701964 7.054924 5.666750 5.120508 5.975294 28 H 5.367808 4.806308 3.581567 3.004094 4.369754 29 C 1.503502 2.557383 3.208832 2.789378 4.307885 30 H 2.153161 3.289564 4.003794 3.575687 4.846750 31 H 2.158122 3.248483 3.924475 3.486643 5.201307 32 H 2.175965 2.755054 2.847181 2.101957 3.906749 33 H 1.090825 2.080681 3.513290 3.788067 4.438266 34 H 2.076449 1.092438 2.195796 3.086771 2.806632 6 7 8 9 10 6 H 0.000000 7 H 1.774861 0.000000 8 H 1.765773 1.770396 0.000000 9 Si 3.870675 3.047380 3.143558 0.000000 10 C 4.625273 3.883794 3.226252 1.894947 0.000000 11 H 5.645707 4.716297 4.236165 2.507223 1.096405 12 H 4.866038 4.504697 3.513584 2.500471 1.096363 13 H 4.322028 3.522254 2.693384 2.527036 1.096218 14 C 5.291641 4.746651 4.845164 1.892857 3.093525 15 H 6.222295 5.484742 5.591753 2.505484 3.285111 16 H 5.440758 4.932346 5.326664 2.516123 4.057901 17 H 5.450462 5.231084 5.016318 2.499522 3.323898 18 C 4.472925 3.006650 3.909385 1.896676 3.101125 19 C 5.002428 3.632046 4.887809 2.881188 4.411435 20 C 5.936595 4.426062 5.873008 4.195285 5.535948 21 C 6.375239 4.680737 6.055078 4.728113 5.671570 22 C 5.977387 4.215119 5.306214 4.210258 4.735806 23 C 5.048967 3.371459 4.191108 2.901813 3.356682 24 H 5.105944 3.530868 3.912427 3.031021 2.834505 25 H 6.640219 4.872826 5.829759 5.057221 5.265997 26 H 7.268915 5.578344 7.009989 5.815168 6.714340 27 H 6.575053 5.195911 6.729552 5.035272 6.510457 28 H 5.025083 3.969516 5.164191 2.996177 4.768000 29 C 4.144387 5.048423 4.979105 4.517691 5.772986 30 H 4.441905 5.612948 5.511874 5.506618 6.699731 31 H 5.161437 5.898311 5.841941 4.869457 6.133356 32 H 3.778627 4.454412 4.756993 4.156061 5.664614 33 H 4.361658 5.445641 4.630597 4.681197 5.215037 34 H 3.152836 3.816645 2.620150 3.126094 3.185177 11 12 13 14 15 11 H 0.000000 12 H 1.767402 0.000000 13 H 1.769619 1.767069 0.000000 14 C 3.325676 3.274316 4.062558 0.000000 15 H 3.144272 3.536040 4.314319 1.096253 0.000000 16 H 4.323805 4.299683 4.941418 1.096521 1.768457 17 H 3.666686 3.131448 4.321912 1.095851 1.774903 18 C 3.296541 4.053584 3.363120 3.089902 3.326487 19 C 4.585269 5.277706 4.745120 3.494749 3.748101 20 C 5.585448 6.488175 5.736232 4.820268 4.924765 21 C 5.599102 6.721939 5.676944 5.641222 5.628013 22 C 4.611933 5.825550 4.593942 5.411050 5.365722 23 C 3.336626 4.440338 3.279469 4.269509 4.308853 24 H 2.757485 3.918981 2.532482 4.547008 4.552111 25 H 5.050420 6.359529 4.969675 6.333231 6.221751 26 H 6.593124 7.776980 6.672230 6.680687 6.621171 27 H 6.573198 7.415781 6.762950 5.416342 5.533768 28 H 5.034425 5.473289 5.245578 3.143723 3.551274 29 C 6.641894 5.544837 6.252251 4.314096 5.379952 30 H 7.620134 6.436245 7.083990 5.410310 6.478156 31 H 6.889296 5.845504 6.764751 4.217025 5.196984 32 H 6.502348 5.646923 6.107688 4.086617 5.156219 33 H 6.138317 4.619257 5.628817 4.666072 5.631058 34 H 4.222877 2.695646 3.379452 3.911847 4.772239 16 17 18 19 20 16 H 0.000000 17 H 1.767187 0.000000 18 C 3.291593 4.045101 0.000000 19 C 3.238812 4.522920 1.408530 0.000000 20 C 4.514502 5.876010 2.447857 1.395165 0.000000 21 C 5.553090 6.695417 2.831626 2.417253 1.396440 22 C 5.593311 6.397436 2.446911 2.782424 2.412660 23 C 4.620261 5.179043 1.406897 2.403059 2.784071 24 H 5.112185 5.316330 2.163981 3.396880 3.871460 25 H 6.601954 7.285243 3.426580 3.869729 3.400014 26 H 6.540083 7.746819 3.918700 3.403627 2.158319 27 H 4.914112 6.455185 3.427962 2.154921 1.087319 28 H 2.580385 4.103949 2.166988 1.088700 2.140505 29 C 4.030862 3.917085 5.791519 5.849271 7.092205 30 H 5.106291 4.993738 6.720447 6.739436 7.919029 31 H 3.840021 3.701548 6.179068 6.156209 7.413828 32 H 3.635185 3.973222 5.127807 5.009644 6.176570 33 H 4.885869 3.930773 6.377467 6.883610 8.227615 34 H 4.494416 3.496118 4.827084 5.706764 7.009417 21 22 23 24 25 21 C 0.000000 22 C 1.395203 0.000000 23 C 2.418412 1.396756 0.000000 24 H 3.394391 2.142473 1.087589 0.000000 25 H 2.156178 1.087324 2.155647 2.459972 0.000000 26 H 1.087074 2.157575 3.404996 4.290357 2.487175 27 H 2.157321 3.399834 3.871372 4.958776 4.301150 28 H 3.393813 3.870893 3.398032 4.310611 4.958212 29 C 8.132968 8.107459 7.040259 7.336370 9.067247 30 H 8.956929 8.958873 7.929575 8.217114 9.901843 31 H 8.531412 8.564508 7.496247 7.825809 9.558700 32 H 7.262701 7.357579 6.403231 6.827578 8.346488 33 H 9.045176 8.685978 7.421758 7.397641 9.515730 34 H 7.536782 6.912243 5.585812 5.353653 7.606747 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289184 2.457788 0.000000 29 C 9.106480 7.396664 5.128032 0.000000 30 H 9.897269 8.171026 6.018271 1.098424 0.000000 31 H 9.504395 7.654885 5.332341 1.098929 1.760193 32 H 8.195634 6.416680 4.254175 1.093803 1.770886 33 H 10.093359 8.759887 6.397335 2.196928 2.526288 34 H 8.598231 7.764042 5.578664 3.503480 4.135454 31 32 33 34 31 H 0.000000 32 H 1.769970 0.000000 33 H 2.583770 3.111244 0.000000 34 H 4.120394 3.828586 2.332588 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0396475 0.3337165 0.3160165 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.5798452816 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000373 0.000177 0.000006 Rot= 1.000000 0.000033 0.000045 0.000069 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) = -796.941650415 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 0.000004777 0.001245214 0.000030860 2 6 -0.000013167 -0.002246006 -0.000051001 3 6 -0.000026379 0.002337522 0.000036479 4 1 -0.000003403 -0.001278795 -0.000043215 5 6 0.000000917 -0.000049582 0.000040360 6 1 -0.000003311 0.000013654 -0.000004065 7 1 -0.000002605 -0.000001715 0.000000029 8 1 -0.000000978 0.000008890 -0.000009681 9 14 0.000039439 -0.000037675 -0.000009031 10 6 0.000001308 -0.000009836 0.000003340 11 1 -0.000013718 0.000005089 -0.000006252 12 1 0.000004210 -0.000007067 -0.000010193 13 1 -0.000000651 0.000009033 0.000008130 14 6 0.000016245 0.000006686 0.000009587 15 1 -0.000007068 -0.000000386 0.000007281 16 1 0.000006502 0.000012744 0.000008059 17 1 0.000006575 -0.000000285 -0.000004753 18 6 -0.000000086 0.000002386 -0.000004173 19 6 -0.000000486 -0.000002244 -0.000000774 20 6 0.000000747 -0.000003304 0.000005695 21 6 -0.000001402 -0.000006641 -0.000000487 22 6 -0.000004542 -0.000002161 0.000001962 23 6 -0.000004649 0.000002538 0.000001790 24 1 -0.000002565 -0.000005130 0.000001378 25 1 -0.000003032 -0.000006388 0.000001189 26 1 -0.000002366 -0.000007199 0.000003599 27 1 -0.000000359 -0.000006029 0.000003673 28 1 0.000000426 -0.000006552 0.000001608 29 6 0.000000534 0.000022002 -0.000005218 30 1 -0.000008034 0.000003412 0.000003419 31 1 0.000012598 0.000002842 -0.000004596 32 1 0.000002963 -0.000000579 0.000000267 33 1 0.000000697 0.000001624 -0.000005341 34 1 0.000000863 0.000003939 -0.000009922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337522 RMS 0.000366656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980029 RMS 0.000117951 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= -1.39D-06 DEPred=-9.20D-07 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3606D-02 Trust test= 1.51D+00 RLast= 2.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00229 0.00381 0.00704 0.00797 Eigenvalues --- 0.00863 0.01279 0.01505 0.01718 0.02003 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.02766 0.03507 0.03859 Eigenvalues --- 0.04937 0.05029 0.05350 0.05442 0.05550 Eigenvalues --- 0.05667 0.05711 0.05752 0.05859 0.05872 Eigenvalues --- 0.07183 0.07260 0.13973 0.15250 0.15896 Eigenvalues --- 0.15912 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16014 Eigenvalues --- 0.16025 0.16156 0.16978 0.17490 0.18089 Eigenvalues --- 0.19447 0.19898 0.19985 0.20037 0.21986 Eigenvalues --- 0.22000 0.22000 0.22172 0.23471 0.24691 Eigenvalues --- 0.28704 0.31754 0.32024 0.33798 0.33828 Eigenvalues --- 0.33970 0.34016 0.34077 0.34089 0.34090 Eigenvalues --- 0.34098 0.34107 0.34154 0.34186 0.34373 Eigenvalues --- 0.34552 0.34733 0.34754 0.34982 0.35092 Eigenvalues --- 0.35124 0.35126 0.35153 0.41319 0.41481 Eigenvalues --- 0.44816 0.45520 0.46266 0.46343 0.56865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.27175653D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65764 -0.76597 -0.04422 0.31489 -0.16235 Iteration 1 RMS(Cart)= 0.00249367 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 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 2.53490 0.00000 0.00000 -0.00001 -0.00001 2.53488 R2 2.84121 0.00000 0.00001 -0.00001 0.00000 2.84121 R3 2.06136 0.00000 -0.00001 0.00001 0.00001 2.06137 R4 2.84493 0.00002 0.00004 0.00007 0.00011 2.84505 R5 2.06441 0.00000 -0.00003 0.00001 -0.00002 2.06439 R6 2.07662 0.00000 -0.00006 0.00003 -0.00003 2.07659 R7 2.91899 0.00005 0.00023 0.00010 0.00033 2.91932 R8 3.63822 -0.00002 -0.00026 0.00003 -0.00023 3.63799 R9 2.07282 -0.00001 -0.00001 -0.00003 -0.00004 2.07278 R10 2.07051 0.00000 -0.00004 0.00004 0.00000 2.07050 R11 2.07366 -0.00001 -0.00002 -0.00001 -0.00003 2.07363 R12 3.58093 0.00001 0.00000 0.00003 0.00003 3.58096 R13 3.57698 0.00000 0.00003 0.00000 0.00003 3.57701 R14 3.58420 -0.00001 -0.00007 -0.00001 -0.00008 3.58412 R15 2.07191 0.00000 0.00002 -0.00002 0.00000 2.07191 R16 2.07183 0.00000 -0.00001 0.00001 0.00000 2.07183 R17 2.07155 0.00000 -0.00001 0.00000 -0.00001 2.07155 R18 2.07162 0.00000 0.00002 -0.00001 0.00002 2.07163 R19 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 R21 2.66174 0.00000 0.00001 0.00000 0.00002 2.66175 R22 2.65865 0.00000 -0.00002 0.00000 -0.00003 2.65862 R23 2.63648 0.00000 0.00000 -0.00001 -0.00002 2.63646 R24 2.05734 0.00000 0.00002 0.00000 0.00002 2.05736 R25 2.63889 0.00000 0.00001 0.00000 0.00001 2.63890 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63655 0.00000 -0.00001 0.00000 -0.00001 2.63655 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63949 0.00000 0.00002 -0.00001 0.00001 2.63950 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05525 0.00000 -0.00001 0.00000 0.00000 2.05524 R32 2.07572 0.00000 0.00000 0.00000 0.00001 2.07573 R33 2.07668 0.00000 -0.00001 0.00000 -0.00001 2.07666 R34 2.06699 0.00000 -0.00001 0.00001 0.00000 2.06699 A1 2.23307 0.00001 0.00002 0.00001 0.00003 2.23309 A2 2.04640 0.00000 -0.00002 0.00002 -0.00001 2.04639 A3 2.00371 0.00000 0.00001 -0.00003 -0.00002 2.00369 A4 2.24756 -0.00001 -0.00002 -0.00009 -0.00011 2.24745 A5 2.03755 0.00002 0.00004 -0.00005 0.00000 2.03755 A6 1.99760 0.00001 -0.00002 0.00012 0.00011 1.99771 A7 1.91229 -0.00001 -0.00015 -0.00006 -0.00022 1.91207 A8 1.93992 -0.00010 -0.00030 0.00014 -0.00016 1.93976 A9 1.92697 0.00012 0.00019 -0.00007 0.00012 1.92708 A10 1.89335 -0.00033 -0.00019 0.00003 -0.00016 1.89319 A11 1.82530 0.00036 0.00083 -0.00005 0.00078 1.82609 A12 1.96191 -0.00003 -0.00031 -0.00001 -0.00032 1.96159 A13 1.93600 -0.00001 -0.00009 -0.00004 -0.00013 1.93587 A14 1.94623 0.00001 -0.00006 0.00008 0.00002 1.94625 A15 1.94239 -0.00001 -0.00010 0.00004 -0.00006 1.94233 A16 1.88658 0.00000 0.00015 -0.00007 0.00008 1.88666 A17 1.87047 0.00001 0.00010 -0.00004 0.00006 1.87053 A18 1.87911 0.00000 0.00002 0.00002 0.00004 1.87915 A19 1.92810 -0.00004 -0.00051 -0.00010 -0.00061 1.92750 A20 1.90291 0.00002 0.00034 0.00006 0.00040 1.90331 A21 1.89902 0.00002 0.00021 0.00016 0.00037 1.89940 A22 1.91136 0.00001 -0.00007 -0.00003 -0.00010 1.91126 A23 1.91546 0.00001 0.00020 0.00003 0.00023 1.91569 A24 1.90676 -0.00003 -0.00017 -0.00012 -0.00029 1.90647 A25 1.93838 0.00002 0.00019 0.00008 0.00027 1.93864 A26 1.92971 -0.00002 -0.00017 -0.00009 -0.00026 1.92945 A27 1.96441 0.00001 0.00002 0.00004 0.00006 1.96447 A28 1.87477 0.00000 -0.00009 -0.00002 -0.00011 1.87467 A29 1.87837 -0.00001 -0.00001 0.00000 -0.00001 1.87837 A30 1.87449 0.00000 0.00006 -0.00002 0.00004 1.87453 A31 1.93874 -0.00001 -0.00015 -0.00008 -0.00023 1.93851 A32 1.95232 0.00001 -0.00005 0.00007 0.00002 1.95234 A33 1.93141 0.00000 0.00018 0.00000 0.00018 1.93159 A34 1.87639 0.00000 -0.00005 0.00000 -0.00005 1.87634 A35 1.88721 0.00000 -0.00006 0.00003 -0.00003 1.88718 A36 1.87493 0.00000 0.00013 -0.00002 0.00011 1.87505 A37 2.10488 -0.00001 -0.00014 -0.00003 -0.00017 2.10472 A38 2.13277 0.00000 0.00011 0.00002 0.00013 2.13290 A39 2.04546 0.00000 0.00003 0.00001 0.00004 2.04550 A40 2.12297 0.00000 -0.00002 0.00000 -0.00002 2.12295 A41 2.09182 0.00000 0.00001 0.00000 0.00000 2.09182 A42 2.06839 0.00000 0.00001 0.00000 0.00001 2.06841 A43 2.09390 0.00000 -0.00001 -0.00001 -0.00001 2.09388 A44 2.09361 0.00000 0.00002 0.00000 0.00002 2.09363 A45 2.09567 0.00000 -0.00001 0.00001 0.00000 2.09567 A46 2.08729 0.00000 0.00001 0.00001 0.00002 2.08731 A47 2.09764 0.00000 -0.00001 0.00000 -0.00001 2.09763 A48 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09824 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09561 0.00000 -0.00001 0.00000 0.00000 2.09561 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12164 0.00000 -0.00002 -0.00001 -0.00003 2.12161 A53 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A54 2.07073 0.00000 0.00002 0.00001 0.00003 2.07076 A55 1.93258 -0.00002 -0.00007 0.00001 -0.00006 1.93251 A56 1.93897 0.00002 0.00008 -0.00003 0.00005 1.93902 A57 1.96983 0.00000 -0.00001 0.00002 0.00001 1.96984 A58 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A59 1.88083 0.00000 0.00002 -0.00002 0.00000 1.88083 A60 1.87878 0.00000 -0.00002 0.00002 0.00000 1.87878 D1 -0.01492 0.00025 -0.00016 0.00007 -0.00009 -0.01501 D2 -3.12131 -0.00025 -0.00029 0.00038 0.00009 -3.12122 D3 3.13128 0.00025 -0.00031 0.00005 -0.00026 3.13102 D4 0.02489 -0.00025 -0.00044 0.00036 -0.00008 0.02481 D5 2.19149 0.00000 -0.00048 0.00009 -0.00040 2.19109 D6 -2.03079 0.00000 -0.00048 0.00008 -0.00041 -2.03119 D7 0.08133 0.00001 -0.00046 0.00009 -0.00036 0.08097 D8 -0.95462 0.00000 -0.00034 0.00011 -0.00023 -0.95485 D9 1.10630 0.00000 -0.00034 0.00010 -0.00024 1.10606 D10 -3.06477 0.00001 -0.00031 0.00011 -0.00020 -3.06497 D11 0.00000 -0.00098 0.00000 0.00000 0.00000 0.00000 D12 -2.09232 -0.00050 0.00053 -0.00009 0.00044 -2.09188 D13 2.00129 -0.00048 0.00102 -0.00013 0.00089 2.00217 D14 3.10706 -0.00049 0.00013 -0.00031 -0.00018 3.10688 D15 1.01473 -0.00001 0.00066 -0.00040 0.00026 1.01500 D16 -1.17484 0.00000 0.00115 -0.00044 0.00071 -1.17413 D17 1.05752 -0.00012 -0.00017 -0.00005 -0.00022 1.05730 D18 -3.12193 -0.00011 -0.00008 -0.00011 -0.00020 -3.12212 D19 -1.02331 -0.00011 -0.00017 0.00000 -0.00017 -1.02348 D20 -1.04602 0.00016 0.00033 -0.00008 0.00025 -1.04577 D21 1.05772 0.00017 0.00042 -0.00015 0.00027 1.05799 D22 -3.12685 0.00017 0.00033 -0.00003 0.00030 -3.12655 D23 -3.05574 -0.00005 -0.00039 -0.00004 -0.00043 -3.05617 D24 -0.95200 -0.00005 -0.00030 -0.00010 -0.00040 -0.95240 D25 1.14662 -0.00005 -0.00039 0.00001 -0.00038 1.14624 D26 1.07330 -0.00011 -0.00068 0.00025 -0.00044 1.07287 D27 -1.02792 -0.00010 -0.00050 0.00031 -0.00019 -1.02811 D28 -3.10606 -0.00010 -0.00061 0.00032 -0.00029 -3.10635 D29 3.12886 0.00015 -0.00031 0.00011 -0.00020 3.12866 D30 1.02763 0.00015 -0.00012 0.00018 0.00005 1.02768 D31 -1.05051 0.00015 -0.00024 0.00019 -0.00005 -1.05056 D32 -1.10377 -0.00005 -0.00020 0.00012 -0.00008 -1.10385 D33 3.07819 -0.00005 -0.00002 0.00018 0.00017 3.07836 D34 1.00005 -0.00004 -0.00013 0.00020 0.00007 1.00012 D35 3.10161 0.00001 0.00083 0.00089 0.00173 3.10334 D36 -1.10208 0.00001 0.00073 0.00086 0.00160 -1.10048 D37 0.99422 0.00001 0.00070 0.00081 0.00151 0.99573 D38 -1.08541 0.00002 0.00089 0.00088 0.00178 -1.08364 D39 0.99408 0.00002 0.00079 0.00085 0.00165 0.99573 D40 3.09039 0.00001 0.00076 0.00080 0.00156 3.09194 D41 1.00765 0.00000 0.00076 0.00074 0.00150 1.00915 D42 3.08714 0.00000 0.00066 0.00071 0.00137 3.08851 D43 -1.09974 -0.00001 0.00062 0.00065 0.00128 -1.09846 D44 3.11234 -0.00003 -0.00089 -0.00085 -0.00175 3.11059 D45 -1.07405 -0.00003 -0.00110 -0.00086 -0.00196 -1.07601 D46 1.01589 -0.00002 -0.00085 -0.00083 -0.00168 1.01421 D47 1.00084 0.00000 -0.00044 -0.00074 -0.00119 0.99966 D48 3.09764 0.00000 -0.00064 -0.00075 -0.00140 3.09624 D49 -1.09561 0.00001 -0.00040 -0.00072 -0.00112 -1.09673 D50 -1.09754 0.00000 -0.00053 -0.00069 -0.00123 -1.09877 D51 0.99926 0.00000 -0.00074 -0.00070 -0.00144 0.99782 D52 3.08920 0.00000 -0.00049 -0.00067 -0.00116 3.08804 D53 1.24845 0.00001 -0.00280 -0.00053 -0.00332 1.24513 D54 -1.87956 0.00001 -0.00318 -0.00067 -0.00386 -1.88341 D55 -2.92314 -0.00001 -0.00316 -0.00053 -0.00369 -2.92684 D56 0.23204 -0.00001 -0.00355 -0.00068 -0.00423 0.22781 D57 -0.82728 -0.00001 -0.00324 -0.00062 -0.00386 -0.83114 D58 2.32790 -0.00001 -0.00362 -0.00077 -0.00439 2.32351 D59 -3.12788 0.00000 -0.00038 -0.00020 -0.00058 -3.12846 D60 0.01816 0.00000 -0.00044 -0.00017 -0.00061 0.01755 D61 0.00078 0.00000 -0.00001 -0.00006 -0.00007 0.00071 D62 -3.13635 0.00000 -0.00007 -0.00003 -0.00010 -3.13646 D63 3.12866 0.00000 0.00040 0.00019 0.00058 3.12925 D64 -0.01617 0.00000 0.00046 0.00018 0.00064 -0.01553 D65 0.00022 0.00000 0.00002 0.00004 0.00007 0.00029 D66 3.13857 0.00000 0.00009 0.00004 0.00013 3.13870 D67 -0.00116 0.00000 -0.00002 0.00005 0.00003 -0.00113 D68 -3.13978 0.00000 -0.00005 0.00003 -0.00001 -3.13979 D69 3.13604 0.00000 0.00004 0.00002 0.00006 3.13610 D70 -0.00259 0.00000 0.00002 0.00001 0.00002 -0.00257 D71 0.00051 0.00000 0.00003 -0.00002 0.00002 0.00053 D72 -3.13951 0.00000 -0.00001 0.00000 0.00000 -3.13951 D73 3.13913 0.00000 0.00006 0.00000 0.00006 3.13919 D74 -0.00089 0.00000 0.00002 0.00002 0.00004 -0.00085 D75 0.00047 0.00000 -0.00002 0.00000 -0.00002 0.00045 D76 -3.13942 0.00000 -0.00001 -0.00003 -0.00004 -3.13946 D77 3.14049 0.00000 0.00002 -0.00002 0.00000 3.14049 D78 0.00060 0.00000 0.00003 -0.00005 -0.00002 0.00058 D79 -0.00084 0.00000 -0.00001 -0.00002 -0.00003 -0.00087 D80 -3.13923 0.00000 -0.00008 -0.00001 -0.00009 -3.13931 D81 3.13905 0.00000 -0.00002 0.00002 0.00000 3.13905 D82 0.00067 0.00000 -0.00008 0.00002 -0.00006 0.00060 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.013295 0.001800 NO RMS Displacement 0.002494 0.001200 NO Predicted change in Energy=-1.694141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045993 0.044403 -0.023736 2 6 0 0.011583 0.016110 1.316927 3 6 0 1.160807 0.004017 2.289436 4 1 0 2.110451 0.022395 1.736822 5 6 0 1.131708 -1.264568 3.170550 6 1 0 1.211921 -2.169841 2.556416 7 1 0 1.954456 -1.270142 3.894107 8 1 0 0.192614 -1.337129 3.733527 9 14 0 1.174295 1.621638 3.333127 10 6 0 -0.420351 1.768774 4.346208 11 1 0 -0.406918 2.667313 4.974344 12 1 0 -1.291169 1.844158 3.684386 13 1 0 -0.581888 0.906617 5.003686 14 6 0 1.322887 3.106817 2.169026 15 1 0 1.302078 4.049489 2.728244 16 1 0 2.257140 3.084126 1.595431 17 1 0 0.496237 3.118772 1.449718 18 6 0 2.672044 1.587165 4.496216 19 6 0 3.977048 1.741737 3.989209 20 6 0 5.095170 1.704464 4.822802 21 6 0 4.935027 1.511344 6.196526 22 6 0 3.653451 1.356086 6.725717 23 6 0 2.539854 1.393615 5.883435 24 1 0 1.551319 1.272249 6.320373 25 1 0 3.519683 1.207259 7.794468 26 1 0 5.803684 1.483648 6.849518 27 1 0 6.090209 1.828566 4.402376 28 1 0 4.129000 1.898804 2.922659 29 6 0 1.254661 0.089559 -0.916821 30 1 0 1.230759 -0.732361 -1.645119 31 1 0 1.281544 1.021043 -1.499272 32 1 0 2.195178 0.017503 -0.363065 33 1 0 -0.910491 0.038251 -0.548145 34 1 0 -0.975399 -0.035234 1.782362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341403 0.000000 3 C 2.568113 1.505534 0.000000 4 H 2.713307 2.140467 1.098884 0.000000 5 C 3.618791 2.516095 1.544836 2.160970 0.000000 6 H 3.594363 2.784874 2.190787 2.506988 1.096865 7 H 4.551896 3.474342 2.197347 2.519696 1.095664 8 H 4.005890 2.775605 2.195785 3.084354 1.097318 9 Si 3.876760 2.827487 1.925142 2.445845 2.891095 10 C 4.720947 3.526321 3.137632 4.032827 3.604473 11 H 5.662649 4.536598 4.093854 4.879989 4.591376 12 H 4.333277 3.262481 3.368114 4.322366 3.974738 13 H 5.139321 3.838932 3.349452 4.324690 3.318259 14 C 3.977065 3.463822 3.109363 3.212587 4.488720 15 H 5.019150 4.463781 4.071653 4.225384 5.335154 16 H 4.092773 3.812193 3.342254 3.068502 4.760120 17 H 3.438827 3.143093 3.293703 3.503665 4.751711 18 C 5.450341 4.433299 3.108066 3.221513 3.501771 19 C 5.868379 5.083679 3.720231 3.393165 4.219482 20 C 7.192977 6.401918 4.978823 4.610984 5.220548 21 C 8.046504 7.091298 5.637564 5.484903 5.597093 22 C 7.764624 6.656857 5.265165 5.389680 5.085885 23 C 6.552434 5.398395 4.092626 4.388512 4.050748 24 H 6.634857 5.383599 4.243744 4.783691 4.066067 25 H 8.633833 7.462180 6.108803 6.331265 5.761334 26 H 9.080972 8.143197 6.673827 6.474171 6.550943 27 H 7.701055 7.053700 5.665024 5.119169 5.972570 28 H 5.365725 4.803753 3.577899 3.000277 4.364875 29 C 1.503502 2.557395 3.208771 2.789034 4.307596 30 H 2.153118 3.289425 4.003482 3.575058 4.846001 31 H 2.158152 3.248641 3.924694 3.486644 5.201317 32 H 2.175975 2.755080 2.847081 2.101601 3.906547 33 H 1.090828 2.080675 3.513305 3.787799 4.438086 34 H 2.076433 1.092428 2.195914 3.086724 2.806818 6 7 8 9 10 6 H 0.000000 7 H 1.774890 0.000000 8 H 1.765782 1.770412 0.000000 9 Si 3.870401 3.047251 3.142980 0.000000 10 C 4.623889 3.883183 3.224553 1.894961 0.000000 11 H 5.644916 4.716625 4.234929 2.507442 1.096407 12 H 4.863123 4.502991 3.510643 2.500283 1.096365 13 H 4.321050 3.521716 2.692128 2.527093 1.096215 14 C 5.292022 4.746847 4.844981 1.892873 3.093438 15 H 6.222356 5.484826 5.590811 2.505329 3.284240 16 H 5.442439 4.933070 5.327403 2.516151 4.057817 17 H 5.450358 5.231062 5.016276 2.499681 3.324497 18 C 4.473240 3.006937 3.909062 1.896633 3.101353 19 C 4.999926 3.629234 4.885359 2.881022 4.411949 20 C 5.935181 4.424347 5.871360 4.195146 5.536447 21 C 6.376758 4.682051 6.055629 4.728035 5.671862 22 C 5.981329 4.219203 5.308861 4.210273 4.735846 23 C 5.052790 3.375755 4.193878 2.901864 3.356579 24 H 5.111805 3.537377 3.917487 3.031147 2.833963 25 H 6.645883 4.878552 5.833913 5.057283 5.265896 26 H 7.270694 5.579818 7.010727 5.815091 6.714645 27 H 6.572101 5.192762 6.726857 5.035108 6.511076 28 H 5.019697 3.964162 5.159836 2.995928 4.768647 29 C 4.143681 5.048122 4.978868 4.518383 5.772773 30 H 4.440675 5.612127 5.511200 5.507035 6.699092 31 H 5.160929 5.898379 5.841997 4.870759 6.133937 32 H 3.778179 4.454155 4.756823 4.156596 5.664380 33 H 4.361032 5.445495 4.630468 4.681637 5.214369 34 H 3.152788 3.816872 2.620349 3.125904 3.183681 11 12 13 14 15 11 H 0.000000 12 H 1.767337 0.000000 13 H 1.769612 1.767093 0.000000 14 C 3.324936 3.274739 4.062554 0.000000 15 H 3.142617 3.535905 4.313306 1.096261 0.000000 16 H 4.322961 4.300204 4.941440 1.096520 1.768427 17 H 3.666400 3.132603 4.322808 1.095855 1.774893 18 C 3.297778 4.053662 3.362848 3.089560 3.326495 19 C 4.587629 5.278022 4.744521 3.495866 3.751162 20 C 5.587756 6.488516 5.735701 4.820709 4.926850 21 C 5.600568 6.722137 5.676698 5.640376 5.627564 22 C 4.612290 5.825563 4.594073 5.409254 5.363130 23 C 3.336498 4.440220 3.279695 4.267658 4.305924 24 H 2.755484 3.918577 2.533362 4.544392 4.547369 25 H 5.050055 6.359459 4.970083 6.330864 6.217931 26 H 6.594613 7.777208 6.672000 6.679762 6.620641 27 H 6.575964 7.416232 6.762280 5.417484 5.537274 28 H 5.037318 5.473706 5.244766 3.146670 3.557349 29 C 6.641648 5.543553 6.252432 4.316359 5.382360 30 H 7.619519 6.434454 7.083682 5.412530 6.480547 31 H 6.889761 5.845227 6.765644 4.220020 5.200365 32 H 6.502333 5.645631 6.107753 4.088550 5.158560 33 H 6.137055 4.617416 5.628932 4.667665 5.632071 34 H 4.220862 2.692493 3.379181 3.912047 4.771431 16 17 18 19 20 16 H 0.000000 17 H 1.767262 0.000000 18 C 3.290530 4.044887 0.000000 19 C 3.238868 4.523416 1.408539 0.000000 20 C 4.513735 5.876066 2.447847 1.395157 0.000000 21 C 5.551108 6.694690 2.831588 2.417241 1.396445 22 C 5.590675 6.396189 2.446882 2.782430 2.412676 23 C 4.617871 5.177875 1.406881 2.403082 2.784099 24 H 5.109418 5.314708 2.163965 3.396896 3.871486 25 H 6.598841 7.283609 3.426557 3.869734 3.400025 26 H 6.537961 7.745997 3.918662 3.403612 2.158316 27 H 4.914039 6.455644 3.427962 2.154923 1.087319 28 H 2.582708 4.105466 2.167007 1.088710 2.140512 29 C 4.035320 3.918143 5.792475 5.848950 7.092299 30 H 5.110792 4.994874 6.721123 6.738614 7.918699 31 H 3.845164 3.703203 6.180603 6.156993 7.414811 32 H 3.639193 3.973721 5.128728 5.009026 6.176489 33 H 4.889393 3.931915 6.378030 6.883131 8.227473 34 H 4.496071 3.496300 4.827113 5.705657 7.008753 21 22 23 24 25 21 C 0.000000 22 C 1.395200 0.000000 23 C 2.418416 1.396762 0.000000 24 H 3.394404 2.142496 1.087587 0.000000 25 H 2.156173 1.087323 2.155653 2.460008 0.000000 26 H 1.087074 2.157568 3.404997 4.290372 2.487164 27 H 2.157325 3.399844 3.871400 4.958802 4.301153 28 H 3.393819 3.870909 3.398057 4.310622 4.958228 29 C 8.134266 8.109666 7.042427 7.339192 9.070068 30 H 8.958081 8.961135 7.931749 8.220114 9.904903 31 H 8.533090 8.566717 7.498434 7.828328 9.561252 32 H 7.264061 7.359973 6.405565 6.830614 8.349562 33 H 9.046031 8.687654 7.423418 7.399986 9.517995 34 H 7.537232 6.913666 5.587255 5.356058 7.608874 26 27 28 29 30 26 H 0.000000 27 H 2.487885 0.000000 28 H 4.289188 2.457810 0.000000 29 C 9.107860 7.395980 5.126091 0.000000 30 H 9.898545 8.169748 6.015599 1.098427 0.000000 31 H 9.506105 7.655376 5.332161 1.098924 1.760192 32 H 8.197088 6.415656 4.251465 1.093805 1.770893 33 H 10.094293 8.759149 6.395672 2.196916 2.526291 34 H 8.598781 7.762797 5.576349 3.503474 4.135305 31 32 33 34 31 H 0.000000 32 H 1.769967 0.000000 33 H 2.583707 3.111249 0.000000 34 H 4.120514 3.828603 2.332569 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0399381 0.3336819 0.3159248 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.5621236373 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000129 0.000074 0.000057 Rot= 1.000000 0.000004 0.000005 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) = -796.941650711 A.U. after 7 cycles NFock= 7 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 0.000000654 0.001243677 0.000023461 2 6 0.000010502 -0.002240946 -0.000035035 3 6 -0.000037367 0.002237726 0.000041848 4 1 0.000008361 -0.001251457 -0.000026379 5 6 -0.000002517 0.000008572 -0.000002788 6 1 -0.000001115 -0.000000259 -0.000003490 7 1 -0.000002137 0.000000114 -0.000002414 8 1 -0.000002317 0.000004322 -0.000005530 9 14 0.000006398 -0.000004210 -0.000003926 10 6 0.000006255 0.000005745 0.000008669 11 1 -0.000005369 0.000004764 -0.000006759 12 1 -0.000000187 -0.000006940 -0.000004839 13 1 0.000000069 0.000004995 0.000003815 14 6 0.000011155 0.000004075 0.000004842 15 1 -0.000004822 -0.000000835 0.000004734 16 1 0.000005587 0.000009123 0.000006345 17 1 0.000007746 -0.000003190 -0.000004572 18 6 0.000001573 -0.000005299 -0.000004526 19 6 -0.000001257 0.000000021 0.000002444 20 6 0.000000734 -0.000005021 0.000005337 21 6 -0.000001018 -0.000006031 0.000001415 22 6 -0.000003754 -0.000004407 0.000001245 23 6 -0.000001100 -0.000003183 0.000002617 24 1 -0.000001673 -0.000003836 -0.000000704 25 1 -0.000002783 -0.000006538 0.000001397 26 1 -0.000002273 -0.000007284 0.000003836 27 1 -0.000000278 -0.000006026 0.000003546 28 1 0.000000968 -0.000003824 0.000003466 29 6 0.000000977 0.000014742 -0.000003813 30 1 -0.000004151 0.000005229 0.000002010 31 1 0.000009258 0.000005290 -0.000003766 32 1 0.000001317 -0.000000402 -0.000002272 33 1 0.000001711 0.000006829 -0.000004472 34 1 0.000000853 0.000004463 -0.000005744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240946 RMS 0.000359056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970256 RMS 0.000116466 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= -2.96D-07 DEPred=-1.69D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00230 0.00352 0.00516 0.00735 Eigenvalues --- 0.00857 0.01284 0.01499 0.01730 0.01995 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.02994 0.03686 0.04041 Eigenvalues --- 0.04876 0.04952 0.05351 0.05444 0.05547 Eigenvalues --- 0.05587 0.05673 0.05753 0.05859 0.05873 Eigenvalues --- 0.07201 0.07263 0.13668 0.15213 0.15890 Eigenvalues --- 0.15907 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16022 Eigenvalues --- 0.16046 0.16094 0.16976 0.17586 0.18078 Eigenvalues --- 0.19124 0.19845 0.19926 0.19986 0.21980 Eigenvalues --- 0.21999 0.22004 0.22022 0.23468 0.24695 Eigenvalues --- 0.28735 0.31827 0.32021 0.33797 0.33828 Eigenvalues --- 0.33966 0.34018 0.34077 0.34089 0.34091 Eigenvalues --- 0.34098 0.34107 0.34154 0.34183 0.34373 Eigenvalues --- 0.34549 0.34667 0.34734 0.34982 0.35091 Eigenvalues --- 0.35123 0.35126 0.35153 0.41319 0.41481 Eigenvalues --- 0.44815 0.45521 0.46263 0.46342 0.56887 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.71518529D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59297 -0.61681 -0.06668 0.09994 -0.00943 Iteration 1 RMS(Cart)= 0.00079640 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53488 0.00001 0.00000 0.00002 0.00001 2.53490 R2 2.84121 0.00000 0.00001 0.00000 0.00001 2.84122 R3 2.06137 0.00000 0.00001 0.00000 0.00000 2.06137 R4 2.84505 -0.00001 0.00005 -0.00003 0.00002 2.84507 R5 2.06439 0.00000 -0.00001 0.00000 -0.00002 2.06437 R6 2.07659 0.00000 -0.00001 0.00000 -0.00001 2.07657 R7 2.91932 -0.00001 0.00017 -0.00011 0.00006 2.91937 R8 3.63799 0.00000 -0.00014 0.00008 -0.00006 3.63793 R9 2.07278 0.00000 -0.00003 0.00002 -0.00001 2.07277 R10 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R11 2.07363 0.00000 -0.00002 0.00000 -0.00002 2.07361 R12 3.58096 0.00000 0.00004 -0.00001 0.00003 3.58099 R13 3.57701 0.00000 0.00001 0.00000 0.00002 3.57703 R14 3.58412 0.00000 -0.00005 0.00002 -0.00003 3.58408 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07183 0.00000 0.00000 0.00000 0.00001 2.07184 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07154 R18 2.07163 0.00000 0.00001 0.00000 0.00001 2.07164 R19 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.07087 0.00000 0.00000 0.00000 0.00001 2.07087 R21 2.66175 0.00000 0.00000 0.00000 0.00000 2.66175 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05524 0.00000 0.00000 -0.00001 0.00000 2.05524 R32 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07572 R33 2.07666 0.00000 0.00000 0.00001 0.00000 2.07667 R34 2.06699 0.00000 0.00001 -0.00001 0.00000 2.06699 A1 2.23309 0.00001 0.00004 0.00003 0.00007 2.23316 A2 2.04639 0.00000 -0.00001 -0.00001 -0.00002 2.04637 A3 2.00369 -0.00001 -0.00003 -0.00002 -0.00005 2.00364 A4 2.24745 0.00000 -0.00009 0.00001 -0.00008 2.24737 A5 2.03755 0.00001 0.00001 -0.00001 0.00000 2.03755 A6 1.99771 0.00000 0.00008 0.00000 0.00008 1.99779 A7 1.91207 0.00001 -0.00014 0.00005 -0.00009 1.91198 A8 1.93976 -0.00010 0.00001 0.00003 0.00004 1.93979 A9 1.92708 0.00011 -0.00005 -0.00001 -0.00006 1.92702 A10 1.89319 -0.00033 0.00002 -0.00001 0.00001 1.89320 A11 1.82609 0.00034 0.00026 -0.00005 0.00021 1.82629 A12 1.96159 -0.00001 -0.00010 0.00000 -0.00010 1.96149 A13 1.93587 0.00000 -0.00007 0.00005 -0.00002 1.93585 A14 1.94625 0.00000 0.00003 -0.00006 -0.00003 1.94622 A15 1.94233 0.00000 -0.00010 0.00004 -0.00006 1.94227 A16 1.88666 0.00000 0.00005 -0.00001 0.00003 1.88669 A17 1.87053 0.00000 0.00005 0.00000 0.00005 1.87058 A18 1.87915 0.00000 0.00004 -0.00001 0.00003 1.87919 A19 1.92750 -0.00001 -0.00033 0.00003 -0.00030 1.92720 A20 1.90331 0.00000 0.00016 0.00001 0.00017 1.90349 A21 1.89940 0.00001 0.00033 0.00000 0.00033 1.89972 A22 1.91126 0.00000 -0.00009 -0.00001 -0.00011 1.91115 A23 1.91569 0.00000 0.00009 -0.00001 0.00008 1.91577 A24 1.90647 -0.00001 -0.00015 -0.00002 -0.00017 1.90630 A25 1.93864 0.00000 0.00012 0.00001 0.00013 1.93878 A26 1.92945 -0.00001 -0.00015 -0.00001 -0.00017 1.92929 A27 1.96447 0.00000 0.00007 0.00000 0.00007 1.96455 A28 1.87467 0.00000 -0.00003 -0.00001 -0.00003 1.87463 A29 1.87837 0.00000 -0.00002 0.00002 0.00001 1.87837 A30 1.87453 0.00000 0.00000 -0.00001 -0.00002 1.87452 A31 1.93851 -0.00001 -0.00009 -0.00005 -0.00015 1.93836 A32 1.95234 0.00001 0.00010 0.00002 0.00012 1.95246 A33 1.93159 0.00000 0.00001 0.00002 0.00002 1.93161 A34 1.87634 0.00000 -0.00001 0.00000 -0.00002 1.87632 A35 1.88718 0.00000 -0.00002 0.00001 -0.00001 1.88718 A36 1.87505 0.00000 0.00002 0.00001 0.00003 1.87507 A37 2.10472 0.00000 -0.00003 0.00001 -0.00002 2.10470 A38 2.13290 0.00000 0.00001 0.00000 0.00002 2.13292 A39 2.04550 0.00000 0.00002 -0.00001 0.00001 2.04550 A40 2.12295 0.00000 -0.00001 0.00000 0.00000 2.12295 A41 2.09182 0.00000 -0.00001 0.00000 0.00000 2.09182 A42 2.06841 0.00000 0.00001 -0.00001 0.00001 2.06841 A43 2.09388 0.00000 -0.00001 0.00000 0.00000 2.09388 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09567 0.00000 0.00001 0.00000 0.00000 2.09567 A46 2.08731 0.00000 0.00001 0.00000 0.00000 2.08731 A47 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09561 0.00000 0.00000 0.00000 -0.00001 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12161 0.00000 -0.00002 0.00001 -0.00001 2.12160 A53 2.09081 0.00000 0.00002 -0.00002 0.00000 2.09081 A54 2.07076 0.00000 0.00000 0.00001 0.00001 2.07077 A55 1.93251 -0.00001 -0.00018 0.00005 -0.00013 1.93238 A56 1.93902 0.00001 0.00017 -0.00006 0.00011 1.93913 A57 1.96984 0.00000 0.00000 0.00002 0.00002 1.96986 A58 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A59 1.88083 0.00000 0.00000 -0.00001 -0.00001 1.88082 A60 1.87878 0.00000 0.00000 0.00000 0.00000 1.87878 D1 -0.01501 0.00025 0.00006 0.00002 0.00008 -0.01492 D2 -3.12122 -0.00025 0.00003 0.00000 0.00003 -3.12119 D3 3.13102 0.00025 0.00002 0.00010 0.00012 3.13114 D4 0.02481 -0.00025 -0.00002 0.00008 0.00006 0.02488 D5 2.19109 0.00000 0.00014 0.00023 0.00037 2.19146 D6 -2.03119 0.00000 0.00014 0.00022 0.00036 -2.03083 D7 0.08097 0.00001 0.00027 0.00019 0.00046 0.08143 D8 -0.95485 0.00000 0.00018 0.00015 0.00033 -0.95451 D9 1.10606 0.00000 0.00018 0.00014 0.00033 1.10638 D10 -3.06497 0.00000 0.00031 0.00011 0.00043 -3.06454 D11 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00000 D12 -2.09188 -0.00050 0.00006 -0.00004 0.00002 -2.09186 D13 2.00217 -0.00050 0.00021 -0.00005 0.00017 2.00234 D14 3.10688 -0.00048 0.00004 0.00002 0.00005 3.10693 D15 1.01500 -0.00001 0.00009 -0.00002 0.00007 1.01507 D16 -1.17413 -0.00001 0.00025 -0.00003 0.00022 -1.17392 D17 1.05730 -0.00011 0.00009 0.00005 0.00014 1.05744 D18 -3.12212 -0.00011 0.00013 0.00002 0.00015 -3.12197 D19 -1.02348 -0.00011 0.00014 -0.00001 0.00013 -1.02335 D20 -1.04577 0.00016 0.00024 -0.00003 0.00022 -1.04556 D21 1.05799 0.00016 0.00028 -0.00006 0.00022 1.05822 D22 -3.12655 0.00016 0.00029 -0.00008 0.00021 -3.12634 D23 -3.05617 -0.00005 -0.00003 0.00005 0.00002 -3.05615 D24 -0.95240 -0.00005 0.00000 0.00002 0.00002 -0.95238 D25 1.14624 -0.00005 0.00001 -0.00001 0.00000 1.14625 D26 1.07287 -0.00010 -0.00021 0.00004 -0.00017 1.07270 D27 -1.02811 -0.00010 0.00001 0.00003 0.00004 -1.02808 D28 -3.10635 -0.00010 -0.00010 0.00004 -0.00005 -3.10641 D29 3.12866 0.00015 -0.00025 0.00006 -0.00018 3.12848 D30 1.02768 0.00015 -0.00003 0.00005 0.00002 1.02770 D31 -1.05056 0.00015 -0.00013 0.00006 -0.00007 -1.05063 D32 -1.10385 -0.00005 -0.00011 0.00002 -0.00010 -1.10394 D33 3.07836 -0.00005 0.00010 0.00000 0.00011 3.07847 D34 1.00012 -0.00005 0.00000 0.00002 0.00002 1.00014 D35 3.10334 0.00001 0.00108 0.00070 0.00178 3.10512 D36 -1.10048 0.00001 0.00102 0.00069 0.00171 -1.09877 D37 0.99573 0.00001 0.00096 0.00066 0.00163 0.99736 D38 -1.08364 0.00001 0.00101 0.00073 0.00174 -1.08190 D39 0.99573 0.00001 0.00096 0.00072 0.00167 0.99740 D40 3.09194 0.00001 0.00090 0.00069 0.00159 3.09353 D41 1.00915 0.00000 0.00082 0.00069 0.00152 1.01066 D42 3.08851 0.00000 0.00077 0.00068 0.00145 3.08996 D43 -1.09846 0.00000 0.00071 0.00065 0.00136 -1.09710 D44 3.11059 -0.00001 -0.00105 -0.00067 -0.00172 3.10887 D45 -1.07601 -0.00001 -0.00106 -0.00070 -0.00176 -1.07777 D46 1.01421 -0.00001 -0.00097 -0.00066 -0.00163 1.01258 D47 0.99966 -0.00001 -0.00069 -0.00071 -0.00140 0.99826 D48 3.09624 0.00000 -0.00071 -0.00073 -0.00144 3.09480 D49 -1.09673 0.00000 -0.00061 -0.00070 -0.00131 -1.09803 D50 -1.09877 0.00000 -0.00065 -0.00068 -0.00132 -1.10009 D51 0.99782 0.00000 -0.00066 -0.00070 -0.00136 0.99645 D52 3.08804 0.00000 -0.00056 -0.00067 -0.00123 3.08680 D53 1.24513 0.00000 -0.00013 -0.00012 -0.00025 1.24487 D54 -1.88341 0.00000 -0.00038 -0.00018 -0.00056 -1.88397 D55 -2.92684 0.00000 -0.00027 -0.00010 -0.00037 -2.92721 D56 0.22781 0.00000 -0.00052 -0.00015 -0.00067 0.22713 D57 -0.83114 0.00000 -0.00043 -0.00013 -0.00056 -0.83169 D58 2.32351 0.00000 -0.00068 -0.00018 -0.00086 2.32265 D59 -3.12846 0.00000 -0.00027 -0.00004 -0.00031 -3.12878 D60 0.01755 0.00000 -0.00030 -0.00004 -0.00033 0.01722 D61 0.00071 0.00000 -0.00004 0.00001 -0.00002 0.00069 D62 -3.13646 0.00000 -0.00006 0.00001 -0.00005 -3.13650 D63 3.12925 0.00000 0.00029 0.00004 0.00032 3.12957 D64 -0.01553 0.00000 0.00025 0.00008 0.00033 -0.01520 D65 0.00029 0.00000 0.00004 -0.00001 0.00003 0.00032 D66 3.13870 0.00000 0.00001 0.00003 0.00004 3.13873 D67 -0.00113 0.00000 0.00001 -0.00001 0.00000 -0.00113 D68 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13980 D69 3.13610 0.00000 0.00003 -0.00001 0.00002 3.13612 D70 -0.00257 0.00000 0.00003 -0.00001 0.00002 -0.00255 D71 0.00053 0.00000 0.00001 0.00002 0.00003 0.00056 D72 -3.13951 0.00000 0.00002 0.00001 0.00002 -3.13949 D73 3.13919 0.00000 0.00001 0.00001 0.00003 3.13922 D74 -0.00085 0.00000 0.00002 0.00001 0.00002 -0.00083 D75 0.00045 0.00000 0.00000 -0.00002 -0.00002 0.00043 D76 -3.13946 0.00000 -0.00001 -0.00002 -0.00003 -3.13949 D77 3.14049 0.00000 -0.00001 -0.00001 -0.00002 3.14047 D78 0.00058 0.00000 -0.00002 -0.00001 -0.00003 0.00055 D79 -0.00087 0.00000 -0.00002 0.00002 -0.00001 -0.00088 D80 -3.13931 0.00000 0.00001 -0.00002 -0.00001 -3.13933 D81 3.13905 0.00000 -0.00002 0.00002 0.00000 3.13905 D82 0.00060 0.00000 0.00002 -0.00002 -0.00001 0.00060 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004119 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-6.971957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045702 0.044770 -0.023821 2 6 0 0.011387 0.016382 1.316849 3 6 0 1.160766 0.003870 2.289184 4 1 0 2.110276 0.022008 1.736346 5 6 0 1.131487 -1.264794 3.170231 6 1 0 1.211501 -2.170021 2.556012 7 1 0 1.954279 -1.270537 3.893732 8 1 0 0.192403 -1.337159 3.733233 9 14 0 1.174634 1.621284 3.333131 10 6 0 -0.420186 1.768146 4.346007 11 1 0 -0.407740 2.667414 4.973116 12 1 0 -1.290947 1.841978 3.683926 13 1 0 -0.581078 0.906589 5.004427 14 6 0 1.323231 3.106852 2.169512 15 1 0 1.300850 4.049307 2.729041 16 1 0 2.258175 3.085292 1.597005 17 1 0 0.497392 3.118254 1.449261 18 6 0 2.672298 1.586895 4.496304 19 6 0 3.977337 1.741223 3.989315 20 6 0 5.095398 1.704376 4.823010 21 6 0 4.935148 1.511949 6.196817 22 6 0 3.653535 1.356918 6.725987 23 6 0 2.540000 1.394011 5.883606 24 1 0 1.551434 1.272821 6.320519 25 1 0 3.519698 1.208601 7.794800 26 1 0 5.803753 1.484608 6.849895 27 1 0 6.090467 1.828270 4.402596 28 1 0 4.129362 1.897734 2.922695 29 6 0 1.254260 0.089534 -0.917083 30 1 0 1.229627 -0.732140 -1.645629 31 1 0 1.281714 1.021181 -1.499249 32 1 0 2.194830 0.016613 -0.363531 33 1 0 -0.910839 0.039062 -0.548137 34 1 0 -0.975568 -0.034647 1.782353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341410 0.000000 3 C 2.568080 1.505544 0.000000 4 H 2.713148 2.140407 1.098876 0.000000 5 C 3.618819 2.516159 1.544865 2.160998 0.000000 6 H 3.594429 2.784988 2.190793 2.506918 1.096861 7 H 4.551914 3.474380 2.197350 2.519786 1.095662 8 H 4.005834 2.775563 2.195760 3.084336 1.097309 9 Si 3.876727 2.827409 1.925110 2.445984 2.890994 10 C 4.720431 3.525723 3.137291 4.032687 3.604006 11 H 5.661560 4.535629 4.093675 4.880088 4.591501 12 H 4.331740 3.260663 3.366726 4.321305 3.972921 13 H 5.139928 3.839493 3.349845 4.325069 3.318442 14 C 3.977328 3.463953 3.109536 3.212995 4.488818 15 H 5.018961 4.463349 4.071690 4.226080 5.335073 16 H 4.094739 3.813758 3.343438 3.070016 4.761062 17 H 3.438066 3.142506 3.293164 3.502935 4.751308 18 C 5.450568 4.433496 3.108388 3.222128 3.502100 19 C 5.868643 5.083887 3.720472 3.393742 4.219704 20 C 7.193434 6.402316 4.979289 4.611812 5.221134 21 C 8.047089 7.091842 5.638249 5.485949 5.598068 22 C 7.765186 6.657406 5.265915 5.390747 5.086994 23 C 6.552836 5.398797 4.093244 4.389399 4.051612 24 H 6.635208 5.383966 4.244351 4.784504 4.066960 25 H 8.634465 7.462806 6.109644 6.332404 5.762628 26 H 9.081643 8.143818 6.674578 6.475288 6.552038 27 H 7.701508 7.054076 5.665413 5.119902 5.973045 28 H 5.365791 4.803742 3.577795 3.000414 4.364644 29 C 1.503507 2.557447 3.208773 2.788908 4.307599 30 H 2.153027 3.289479 4.003649 3.575197 4.846221 31 H 2.158238 3.248655 3.924509 3.486249 5.201181 32 H 2.175993 2.755195 2.847165 2.101586 3.906428 33 H 1.090830 2.080671 3.513286 3.787649 4.438175 34 H 2.076431 1.092418 2.195970 3.086707 2.806981 6 7 8 9 10 6 H 0.000000 7 H 1.774905 0.000000 8 H 1.765806 1.770426 0.000000 9 Si 3.870306 3.047089 3.142808 0.000000 10 C 4.623380 3.882812 3.223922 1.894976 0.000000 11 H 5.644920 4.717167 4.234866 2.507558 1.096406 12 H 4.861129 4.501473 3.508514 2.500170 1.096370 13 H 4.321297 3.521584 2.692324 2.527161 1.096213 14 C 5.292188 4.746860 4.844917 1.892882 3.093342 15 H 6.222376 5.484908 5.590266 2.505225 3.283328 16 H 5.443669 4.933614 5.328129 2.516250 4.057771 17 H 5.449835 5.230626 5.016000 2.499709 3.325038 18 C 4.473598 3.007252 3.909252 1.896616 3.101435 19 C 5.000203 3.629406 4.885461 2.880991 4.412047 20 C 5.935898 4.424962 5.871789 4.195121 5.536539 21 C 6.377924 4.683162 6.056426 4.728014 5.671926 22 C 5.982602 4.220505 5.309808 4.210263 4.735887 23 C 5.053723 3.376756 4.194592 2.901861 3.356619 24 H 5.112752 3.538396 3.918291 3.031153 2.833960 25 H 6.647388 4.880061 5.835076 5.057284 5.265924 26 H 7.272037 5.581054 7.011647 5.815071 6.714705 27 H 6.572710 5.193226 6.727195 5.035079 6.511177 28 H 5.019462 3.963816 5.159569 2.995881 4.768752 29 C 4.143646 5.048144 4.978798 4.518509 5.772488 30 H 4.440902 5.612442 5.511264 5.507239 6.698731 31 H 5.160798 5.898182 5.841852 4.870676 6.133631 32 H 3.777835 4.454089 4.756668 4.157052 5.664444 33 H 4.361206 5.445563 4.630471 4.681545 5.213743 34 H 3.153037 3.816982 2.620425 3.125762 3.182896 11 12 13 14 15 11 H 0.000000 12 H 1.767318 0.000000 13 H 1.769614 1.767086 0.000000 14 C 3.324088 3.275253 4.062547 0.000000 15 H 3.140825 3.535749 4.312274 1.096265 0.000000 16 H 4.322020 4.300853 4.941521 1.096517 1.768418 17 H 3.666071 3.133810 4.323629 1.095857 1.774893 18 C 3.298713 4.053682 3.362359 3.089370 3.326794 19 C 4.588529 5.278090 4.744071 3.495841 3.752216 20 C 5.588784 6.488594 5.735133 4.820501 4.927677 21 C 5.601696 6.722188 5.676002 5.639933 5.627768 22 C 4.613449 5.825576 4.593312 5.408702 5.362804 23 C 3.337622 4.440206 3.278973 4.267182 4.305504 24 H 2.756582 3.918507 2.532554 4.543853 4.546468 25 H 5.051218 6.359462 4.969281 6.330220 6.217299 26 H 6.595754 7.777264 6.671275 6.679276 6.620819 27 H 6.576956 7.416331 6.761746 5.417377 5.538431 28 H 5.038048 5.473786 5.244447 3.147002 3.559107 29 C 6.640946 5.542420 6.253025 4.316947 5.382954 30 H 7.618774 6.433003 7.084301 5.413124 6.481130 31 H 6.888820 5.844449 6.766160 4.220373 5.200803 32 H 6.502301 5.644865 6.108412 4.089690 5.160022 33 H 6.135600 4.615771 5.629593 4.667764 5.631477 34 H 4.219542 2.690198 3.379838 3.911954 4.770427 16 17 18 19 20 16 H 0.000000 17 H 1.767279 0.000000 18 C 3.289776 4.044719 0.000000 19 C 3.238083 4.523065 1.408539 0.000000 20 C 4.512634 5.875619 2.447846 1.395158 0.000000 21 C 5.549762 6.694266 2.831581 2.417237 1.396444 22 C 5.589344 6.395889 2.446876 2.782429 2.412679 23 C 4.616795 5.177710 1.406880 2.403087 2.784106 24 H 5.108435 5.314676 2.163963 3.396898 3.871492 25 H 6.597429 7.283336 3.426554 3.869733 3.400024 26 H 6.536525 7.745522 3.918655 3.403610 2.158316 27 H 4.913034 6.455133 3.427962 2.154924 1.087318 28 H 2.582457 4.105105 2.167003 1.088709 2.140516 29 C 4.037704 3.917343 5.792899 5.849441 7.093005 30 H 5.113255 4.994000 6.721798 6.739438 7.919854 31 H 3.847184 3.702241 6.180648 6.157043 7.414978 32 H 3.642047 3.973372 5.129499 5.009878 6.177544 33 H 4.891197 3.931175 6.378169 6.883319 8.227841 34 H 4.497274 3.495904 4.827199 5.705757 7.009024 21 22 23 24 25 21 C 0.000000 22 C 1.395201 0.000000 23 C 2.418418 1.396762 0.000000 24 H 3.394408 2.142500 1.087586 0.000000 25 H 2.156170 1.087323 2.155655 2.460019 0.000000 26 H 1.087075 2.157566 3.404997 4.290374 2.487154 27 H 2.157326 3.399847 3.871407 4.958808 4.301151 28 H 3.393818 3.870908 3.398059 4.310619 4.958226 29 C 8.135095 8.110444 7.043021 7.339711 9.070911 30 H 8.959396 8.962335 7.932652 8.220884 9.906190 31 H 8.533339 8.566958 7.498588 7.828463 9.561540 32 H 7.265229 7.361081 6.406488 6.831438 8.350718 33 H 9.046511 8.688104 7.423712 7.400229 9.518513 34 H 7.537640 6.914085 5.587536 5.356319 7.609376 26 27 28 29 30 26 H 0.000000 27 H 2.487887 0.000000 28 H 4.289191 2.457818 0.000000 29 C 9.108790 7.396694 5.126372 0.000000 30 H 9.900026 8.170954 6.016168 1.098423 0.000000 31 H 9.506408 7.655539 5.332076 1.098926 1.760191 32 H 8.198344 6.416702 4.252095 1.093804 1.770882 33 H 10.094861 8.759527 6.395699 2.196889 2.526031 34 H 8.599261 7.763053 5.576270 3.503500 4.135268 31 32 33 34 31 H 0.000000 32 H 1.769969 0.000000 33 H 2.583884 3.111231 0.000000 34 H 4.120559 3.828690 2.332554 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0401193 0.3336419 0.3158862 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.5521200607 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000070 -0.000015 0.000058 Rot= 1.000000 -0.000001 -0.000004 -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) = -796.941650838 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 -0.000008636 0.001256370 0.000023193 2 6 0.000026829 -0.002240097 -0.000045889 3 6 -0.000031778 0.002221834 0.000041576 4 1 0.000014401 -0.001248166 -0.000022336 5 6 -0.000001477 0.000025621 -0.000017698 6 1 -0.000002510 -0.000003978 -0.000001005 7 1 -0.000001822 -0.000003445 -0.000000638 8 1 -0.000003583 -0.000001556 -0.000001458 9 14 -0.000011827 0.000016578 0.000002666 10 6 0.000005117 0.000008860 0.000005425 11 1 0.000001077 0.000003611 -0.000005867 12 1 -0.000002368 -0.000003537 0.000000335 13 1 0.000000941 0.000002660 0.000000682 14 6 0.000004228 0.000000625 -0.000000500 15 1 -0.000002123 0.000000253 0.000002514 16 1 0.000005899 0.000004672 0.000006929 17 1 0.000007272 -0.000001767 -0.000002669 18 6 0.000002242 -0.000009823 -0.000001979 19 6 -0.000000071 -0.000002824 0.000004600 20 6 -0.000000856 -0.000005428 0.000002213 21 6 -0.000001295 -0.000006745 0.000003431 22 6 -0.000002842 -0.000005518 0.000001382 23 6 0.000000267 -0.000005995 0.000001818 24 1 -0.000001588 -0.000002295 -0.000000416 25 1 -0.000003324 -0.000005994 0.000001551 26 1 -0.000002275 -0.000007672 0.000003457 27 1 -0.000000068 -0.000005963 0.000003623 28 1 0.000001798 -0.000002071 0.000002976 29 6 0.000000735 0.000001600 -0.000000242 30 1 0.000002151 0.000005683 -0.000002760 31 1 0.000002617 0.000005843 0.000001118 32 1 0.000002297 0.000001470 -0.000000116 33 1 0.000001486 0.000004257 -0.000003151 34 1 -0.000000914 0.000002937 -0.000002767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240097 RMS 0.000358378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969266 RMS 0.000116336 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= -1.27D-07 DEPred=-6.97D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 6.87D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00215 0.00230 0.00411 0.00727 Eigenvalues --- 0.00855 0.01289 0.01511 0.01742 0.02003 Eigenvalues --- 0.02056 0.02069 0.02111 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.02906 0.03779 0.04094 Eigenvalues --- 0.04942 0.05077 0.05351 0.05443 0.05560 Eigenvalues --- 0.05661 0.05746 0.05772 0.05864 0.05875 Eigenvalues --- 0.07118 0.07255 0.14956 0.15342 0.15828 Eigenvalues --- 0.15928 0.15941 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16032 Eigenvalues --- 0.16062 0.16377 0.16938 0.17133 0.18077 Eigenvalues --- 0.19230 0.19903 0.19920 0.19989 0.21985 Eigenvalues --- 0.22000 0.22001 0.22080 0.23483 0.24697 Eigenvalues --- 0.29223 0.31937 0.32046 0.33810 0.33828 Eigenvalues --- 0.33974 0.34036 0.34077 0.34089 0.34091 Eigenvalues --- 0.34096 0.34107 0.34154 0.34196 0.34373 Eigenvalues --- 0.34553 0.34628 0.34733 0.34981 0.35092 Eigenvalues --- 0.35123 0.35126 0.35153 0.41319 0.41482 Eigenvalues --- 0.44814 0.45521 0.46263 0.46343 0.56895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.23864361D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.59892 -2.11815 0.40182 0.24200 -0.12460 Iteration 1 RMS(Cart)= 0.00083487 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000010 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 2.53490 0.00000 0.00002 -0.00002 0.00000 2.53490 R2 2.84122 0.00000 0.00001 -0.00002 -0.00001 2.84121 R3 2.06137 0.00000 0.00001 0.00000 0.00001 2.06138 R4 2.84507 -0.00001 -0.00004 0.00000 -0.00004 2.84503 R5 2.06437 0.00000 -0.00001 0.00000 -0.00001 2.06437 R6 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R7 2.91937 -0.00002 -0.00013 0.00006 -0.00007 2.91931 R8 3.63793 0.00001 0.00008 0.00001 0.00009 3.63802 R9 2.07277 0.00000 0.00002 -0.00001 0.00001 2.07277 R10 2.07050 0.00000 0.00001 0.00000 0.00001 2.07051 R11 2.07361 0.00000 -0.00001 0.00001 0.00000 2.07361 R12 3.58099 0.00000 0.00001 -0.00001 0.00000 3.58099 R13 3.57703 0.00000 0.00001 -0.00001 0.00000 3.57703 R14 3.58408 0.00000 0.00000 0.00001 0.00001 3.58410 R15 2.07191 0.00000 -0.00001 0.00000 -0.00001 2.07190 R16 2.07184 0.00000 0.00001 0.00000 0.00001 2.07185 R17 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R18 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R19 2.07212 0.00000 0.00000 0.00000 -0.00001 2.07211 R20 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R21 2.66175 0.00000 0.00000 0.00000 0.00000 2.66175 R22 2.65862 0.00000 -0.00001 0.00001 0.00000 2.65862 R23 2.63647 0.00000 0.00000 0.00000 0.00000 2.63646 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 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 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63949 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05524 0.00000 -0.00001 0.00000 0.00000 2.05523 R32 2.07572 0.00000 -0.00001 0.00000 0.00000 2.07571 R33 2.07667 0.00000 0.00001 0.00000 0.00000 2.07667 R34 2.06699 0.00000 -0.00001 0.00001 0.00001 2.06700 A1 2.23316 0.00000 0.00008 -0.00008 0.00000 2.23317 A2 2.04637 0.00000 -0.00002 0.00003 0.00001 2.04638 A3 2.00364 0.00000 -0.00006 0.00005 -0.00001 2.00363 A4 2.24737 0.00000 -0.00004 0.00000 -0.00005 2.24732 A5 2.03755 0.00001 -0.00002 0.00001 -0.00001 2.03754 A6 1.99779 0.00000 0.00006 -0.00001 0.00005 1.99784 A7 1.91198 0.00001 0.00002 -0.00004 -0.00002 1.91196 A8 1.93979 -0.00011 0.00016 -0.00001 0.00015 1.93994 A9 1.92702 0.00012 -0.00011 0.00004 -0.00006 1.92696 A10 1.89320 -0.00033 0.00005 0.00002 0.00007 1.89327 A11 1.82629 0.00033 -0.00012 -0.00001 -0.00013 1.82616 A12 1.96149 -0.00001 -0.00001 0.00000 -0.00001 1.96148 A13 1.93585 0.00001 0.00005 0.00000 0.00005 1.93590 A14 1.94622 0.00000 -0.00005 0.00005 0.00001 1.94622 A15 1.94227 0.00000 -0.00003 0.00004 0.00001 1.94228 A16 1.88669 0.00000 -0.00002 -0.00002 -0.00004 1.88665 A17 1.87058 0.00000 0.00003 -0.00004 -0.00001 1.87057 A18 1.87919 0.00000 0.00002 -0.00003 -0.00001 1.87918 A19 1.92720 0.00001 -0.00005 0.00004 -0.00001 1.92719 A20 1.90349 -0.00001 0.00006 -0.00001 0.00005 1.90353 A21 1.89972 -0.00001 0.00014 -0.00009 0.00005 1.89978 A22 1.91115 0.00000 -0.00005 0.00001 -0.00004 1.91112 A23 1.91577 0.00000 0.00001 0.00000 0.00001 1.91578 A24 1.90630 0.00001 -0.00011 0.00005 -0.00006 1.90624 A25 1.93878 -0.00001 0.00007 -0.00006 0.00002 1.93879 A26 1.92929 0.00000 -0.00009 0.00006 -0.00004 1.92925 A27 1.96455 0.00000 0.00004 0.00000 0.00003 1.96458 A28 1.87463 0.00000 -0.00002 0.00001 -0.00001 1.87462 A29 1.87837 0.00000 0.00003 0.00000 0.00003 1.87840 A30 1.87452 0.00000 -0.00003 0.00000 -0.00003 1.87448 A31 1.93836 0.00000 -0.00011 0.00000 -0.00012 1.93825 A32 1.95246 0.00000 0.00009 -0.00001 0.00009 1.95255 A33 1.93161 0.00000 0.00000 0.00001 0.00001 1.93162 A34 1.87632 0.00000 -0.00001 -0.00001 -0.00002 1.87631 A35 1.88718 0.00000 0.00003 -0.00002 0.00001 1.88719 A36 1.87507 0.00000 0.00000 0.00003 0.00003 1.87510 A37 2.10470 0.00000 -0.00001 0.00000 -0.00001 2.10469 A38 2.13292 0.00000 0.00002 0.00000 0.00002 2.13294 A39 2.04550 0.00000 -0.00001 0.00000 -0.00001 2.04549 A40 2.12295 0.00000 0.00001 0.00000 0.00001 2.12296 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06841 0.00000 -0.00001 -0.00001 -0.00001 2.06840 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09567 0.00000 0.00000 0.00000 0.00001 2.09568 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09763 0.00000 0.00001 0.00000 0.00000 2.09763 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 -0.00001 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12160 0.00000 0.00001 0.00000 0.00000 2.12161 A53 2.09081 0.00000 -0.00002 0.00002 -0.00001 2.09080 A54 2.07077 0.00000 0.00002 -0.00002 0.00000 2.07077 A55 1.93238 0.00000 -0.00007 0.00003 -0.00004 1.93234 A56 1.93913 0.00000 0.00005 -0.00003 0.00002 1.93915 A57 1.96986 0.00000 0.00004 -0.00003 0.00001 1.96987 A58 1.85810 0.00000 0.00000 0.00001 0.00001 1.85811 A59 1.88082 0.00000 -0.00003 0.00003 0.00000 1.88081 A60 1.87878 0.00000 0.00001 -0.00001 0.00000 1.87878 D1 -0.01492 0.00025 0.00019 -0.00013 0.00006 -0.01486 D2 -3.12119 -0.00025 0.00014 -0.00008 0.00006 -3.12112 D3 3.13114 0.00025 0.00015 -0.00011 0.00004 3.13118 D4 0.02488 -0.00025 0.00010 -0.00006 0.00005 0.02492 D5 2.19146 0.00000 0.00031 0.00018 0.00049 2.19195 D6 -2.03083 0.00000 0.00030 0.00020 0.00050 -2.03034 D7 0.08143 0.00000 0.00038 0.00015 0.00052 0.08195 D8 -0.95451 0.00000 0.00035 0.00016 0.00051 -0.95400 D9 1.10638 0.00000 0.00034 0.00018 0.00051 1.10690 D10 -3.06454 0.00000 0.00042 0.00012 0.00054 -3.06400 D11 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00000 D12 -2.09186 -0.00050 -0.00018 0.00001 -0.00016 -2.09203 D13 2.00234 -0.00050 -0.00020 -0.00001 -0.00021 2.00213 D14 3.10693 -0.00048 0.00005 -0.00005 -0.00001 3.10692 D15 1.01507 -0.00001 -0.00013 -0.00004 -0.00017 1.01490 D16 -1.17392 -0.00001 -0.00015 -0.00007 -0.00022 -1.17413 D17 1.05744 -0.00011 0.00024 -0.00021 0.00003 1.05747 D18 -3.12197 -0.00011 0.00021 -0.00020 0.00001 -3.12196 D19 -1.02335 -0.00011 0.00019 -0.00018 0.00001 -1.02334 D20 -1.04556 0.00016 0.00008 -0.00016 -0.00008 -1.04563 D21 1.05822 0.00016 0.00006 -0.00015 -0.00009 1.05812 D22 -3.12634 0.00016 0.00003 -0.00013 -0.00010 -3.12644 D23 -3.05615 -0.00004 0.00021 -0.00016 0.00005 -3.05610 D24 -0.95238 -0.00004 0.00018 -0.00015 0.00003 -0.95234 D25 1.14625 -0.00004 0.00016 -0.00013 0.00003 1.14627 D26 1.07270 -0.00010 0.00028 0.00007 0.00035 1.07304 D27 -1.02808 -0.00010 0.00033 0.00004 0.00037 -1.02771 D28 -3.10641 -0.00010 0.00034 0.00004 0.00038 -3.10602 D29 3.12848 0.00015 0.00018 0.00004 0.00021 3.12869 D30 1.02770 0.00015 0.00023 0.00000 0.00023 1.02794 D31 -1.05063 0.00015 0.00025 0.00000 0.00025 -1.05037 D32 -1.10394 -0.00005 0.00016 0.00005 0.00021 -1.10373 D33 3.07847 -0.00005 0.00021 0.00002 0.00023 3.07870 D34 1.00014 -0.00005 0.00023 0.00002 0.00025 1.00039 D35 3.10512 0.00000 0.00165 0.00036 0.00201 3.10713 D36 -1.09877 0.00000 0.00162 0.00037 0.00198 -1.09678 D37 0.99736 0.00000 0.00154 0.00040 0.00194 0.99930 D38 -1.08190 0.00000 0.00166 0.00038 0.00204 -1.07986 D39 0.99740 0.00000 0.00163 0.00038 0.00201 0.99942 D40 3.09353 0.00000 0.00155 0.00042 0.00197 3.09550 D41 1.01066 0.00001 0.00150 0.00044 0.00194 1.01261 D42 3.08996 0.00001 0.00147 0.00045 0.00192 3.09188 D43 -1.09710 0.00001 0.00139 0.00049 0.00187 -1.09522 D44 3.10887 0.00000 -0.00160 -0.00045 -0.00205 3.10681 D45 -1.07777 0.00000 -0.00163 -0.00047 -0.00209 -1.07987 D46 1.01258 0.00000 -0.00156 -0.00044 -0.00200 1.01058 D47 0.99826 -0.00001 -0.00155 -0.00050 -0.00205 0.99621 D48 3.09480 -0.00001 -0.00157 -0.00052 -0.00209 3.09271 D49 -1.09803 -0.00001 -0.00151 -0.00049 -0.00199 -1.10002 D50 -1.10009 -0.00001 -0.00146 -0.00054 -0.00200 -1.10209 D51 0.99645 -0.00001 -0.00148 -0.00056 -0.00204 0.99441 D52 3.08680 -0.00001 -0.00142 -0.00052 -0.00194 3.08486 D53 1.24487 0.00000 -0.00025 0.00003 -0.00022 1.24465 D54 -1.88397 0.00000 -0.00047 0.00015 -0.00032 -1.88429 D55 -2.92721 0.00000 -0.00022 0.00003 -0.00020 -2.92740 D56 0.22713 0.00000 -0.00044 0.00015 -0.00029 0.22685 D57 -0.83169 0.00000 -0.00035 0.00007 -0.00028 -0.83197 D58 2.32265 0.00000 -0.00056 0.00019 -0.00037 2.32228 D59 -3.12878 0.00000 -0.00021 0.00009 -0.00012 -3.12889 D60 0.01722 0.00000 -0.00022 0.00007 -0.00014 0.01708 D61 0.00069 0.00000 -0.00001 -0.00002 -0.00003 0.00066 D62 -3.13650 0.00000 -0.00001 -0.00004 -0.00005 -3.13656 D63 3.12957 0.00000 0.00021 -0.00006 0.00014 3.12971 D64 -0.01520 0.00000 0.00026 -0.00014 0.00012 -0.01508 D65 0.00032 0.00000 0.00000 0.00005 0.00006 0.00037 D66 3.13873 0.00000 0.00006 -0.00002 0.00003 3.13877 D67 -0.00113 0.00000 -0.00001 0.00000 -0.00001 -0.00114 D68 -3.13980 0.00000 -0.00001 0.00000 0.00000 -3.13980 D69 3.13612 0.00000 0.00000 0.00002 0.00002 3.13613 D70 -0.00255 0.00000 0.00000 0.00002 0.00002 -0.00253 D71 0.00056 0.00000 0.00003 -0.00001 0.00002 0.00058 D72 -3.13949 0.00000 0.00002 0.00001 0.00003 -3.13946 D73 3.13922 0.00000 0.00003 -0.00001 0.00002 3.13924 D74 -0.00083 0.00000 0.00002 0.00001 0.00003 -0.00080 D75 0.00043 0.00000 -0.00004 0.00004 0.00000 0.00043 D76 -3.13949 0.00000 -0.00005 0.00004 -0.00001 -3.13950 D77 3.14047 0.00000 -0.00003 0.00002 -0.00001 3.14047 D78 0.00055 0.00000 -0.00004 0.00002 -0.00001 0.00054 D79 -0.00088 0.00000 0.00002 -0.00006 -0.00004 -0.00092 D80 -3.13933 0.00000 -0.00004 0.00002 -0.00002 -3.13935 D81 3.13905 0.00000 0.00003 -0.00006 -0.00003 3.13901 D82 0.00060 0.00000 -0.00003 0.00001 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004153 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-3.338158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045927 0.045161 -0.023944 2 6 0 0.011315 0.016499 1.316713 3 6 0 1.160508 0.003626 2.289228 4 1 0 2.110107 0.021749 1.736532 5 6 0 1.130958 -1.265005 3.170251 6 1 0 1.210932 -2.170276 2.556084 7 1 0 1.953672 -1.270866 3.893849 8 1 0 0.191807 -1.337249 3.733157 9 14 0 1.174540 1.621066 3.333219 10 6 0 -0.420185 1.767967 4.346239 11 1 0 -0.408536 2.668291 4.971843 12 1 0 -1.291162 1.839811 3.684215 13 1 0 -0.580086 0.907332 5.006100 14 6 0 1.323050 3.106700 2.169672 15 1 0 1.298653 4.049119 2.729181 16 1 0 2.258872 3.086341 1.598562 17 1 0 0.498252 3.117051 1.448212 18 6 0 2.672329 1.586721 4.496245 19 6 0 3.977330 1.740792 3.989080 20 6 0 5.095476 1.704115 4.822666 21 6 0 4.935355 1.512126 6.196550 22 6 0 3.653786 1.357335 6.725896 23 6 0 2.540169 1.394230 5.883615 24 1 0 1.551642 1.273217 6.320659 25 1 0 3.520048 1.209355 7.794768 26 1 0 5.804022 1.484945 6.849551 27 1 0 6.090509 1.827802 4.402104 28 1 0 4.129268 1.896947 2.922395 29 6 0 1.254681 0.089874 -0.916934 30 1 0 1.229752 -0.731357 -1.645966 31 1 0 1.282730 1.021855 -1.498539 32 1 0 2.195112 0.016128 -0.363248 33 1 0 -0.910499 0.039736 -0.548478 34 1 0 -0.975750 -0.034496 1.781982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341409 0.000000 3 C 2.568031 1.505523 0.000000 4 H 2.713054 2.140375 1.098881 0.000000 5 C 3.618938 2.516239 1.544830 2.161023 0.000000 6 H 3.594711 2.785159 2.190800 2.507022 1.096865 7 H 4.551979 3.474434 2.197327 2.519790 1.095667 8 H 4.006014 2.775683 2.195737 3.084358 1.097309 9 Si 3.876569 2.827372 1.925157 2.445917 2.890998 10 C 4.720574 3.525885 3.137322 4.032645 3.603875 11 H 5.660850 4.535223 4.093747 4.880060 4.592014 12 H 4.331168 3.259752 3.365747 4.320585 3.971235 13 H 5.141651 3.841214 3.350784 4.325676 3.319197 14 C 3.976935 3.463746 3.109627 3.213097 4.488860 15 H 5.018037 4.462548 4.071690 4.226526 5.335034 16 H 4.096147 3.815086 3.344631 3.071301 4.761996 17 H 3.436327 3.141309 3.292310 3.501728 4.750595 18 C 5.450367 4.433511 3.108491 3.221994 3.502346 19 C 5.868173 5.083701 3.720447 3.393465 4.219850 20 C 7.193031 6.402223 4.979351 4.611617 5.221451 21 C 8.046927 7.091959 5.638457 5.485892 5.598605 22 C 7.765229 6.657680 5.266211 5.390778 5.087626 23 C 6.552899 5.399060 4.093514 4.389414 4.052129 24 H 6.635457 5.384369 4.244677 4.784587 4.067508 25 H 8.634646 7.463197 6.110006 6.332500 5.763364 26 H 9.081496 8.143961 6.674809 6.475254 6.552633 27 H 7.700953 7.053868 5.665401 5.119639 5.973279 28 H 5.365044 4.803315 3.577582 2.999942 4.364543 29 C 1.503502 2.557445 3.208704 2.788777 4.307678 30 H 2.152992 3.289580 4.003841 3.575400 4.846698 31 H 2.158250 3.248520 3.924144 3.485749 5.200996 32 H 2.175998 2.755221 2.847137 2.101507 3.906321 33 H 1.090833 2.080677 3.513254 3.787566 4.438338 34 H 2.076424 1.092416 2.195985 3.086704 2.807073 6 7 8 9 10 6 H 0.000000 7 H 1.774885 0.000000 8 H 1.765800 1.770422 0.000000 9 Si 3.870341 3.047068 3.142824 0.000000 10 C 4.623306 3.882571 3.223782 1.894977 0.000000 11 H 5.645379 4.717950 4.235458 2.507568 1.096402 12 H 4.859419 4.499911 3.506466 2.500147 1.096376 13 H 4.322268 3.521588 2.693390 2.527184 1.096211 14 C 5.292293 4.746952 4.844882 1.892883 3.093302 15 H 6.222422 5.485230 5.589816 2.505136 3.282215 16 H 5.444911 4.934242 5.328921 2.516315 4.057731 17 H 5.448956 5.230029 5.015543 2.499718 3.325976 18 C 4.473805 3.007516 3.909590 1.896623 3.101450 19 C 5.000290 3.629649 4.885695 2.880992 4.412078 20 C 5.936159 4.425398 5.872214 4.195126 5.536567 21 C 6.378433 4.683792 6.057102 4.728029 5.671940 22 C 5.983219 4.221175 5.310609 4.210281 4.735886 23 C 5.054210 3.377260 4.195265 2.901881 3.356620 24 H 5.113292 3.538841 3.919037 3.031172 2.833940 25 H 6.648137 4.880799 5.836014 5.057304 5.265912 26 H 7.272618 5.581744 7.012392 5.815085 6.714717 27 H 6.572875 5.193601 6.727534 5.035077 6.511208 28 H 5.019280 3.963834 5.159550 2.995880 4.768803 29 C 4.143917 5.048152 4.978929 4.518272 5.772536 30 H 4.441629 5.612903 5.511751 5.507198 6.698913 31 H 5.160894 5.897845 5.841757 4.869974 6.133355 32 H 3.777761 4.453933 4.756616 4.157074 5.664626 33 H 4.361528 5.445679 4.630720 4.681407 5.213967 34 H 3.153152 3.817080 2.620580 3.125855 3.183228 11 12 13 14 15 11 H 0.000000 12 H 1.767312 0.000000 13 H 1.769627 1.767067 0.000000 14 C 3.323064 3.276119 4.062570 0.000000 15 H 3.138585 3.535573 4.311015 1.096266 0.000000 16 H 4.320747 4.301922 4.941566 1.096514 1.768406 17 H 3.666009 3.135771 4.324840 1.095858 1.774901 18 C 3.299654 4.053728 3.361507 3.089309 3.327598 19 C 4.589324 5.278234 4.743314 3.495876 3.753802 20 C 5.589816 6.488731 5.734153 4.820458 4.929259 21 C 5.603017 6.722256 5.674772 5.639783 5.628907 22 C 4.614951 5.825557 4.591935 5.408491 5.363402 23 C 3.339076 4.440158 3.277666 4.267002 4.305840 24 H 2.758231 3.918342 2.531048 4.543634 4.546246 25 H 5.052839 6.359391 4.967795 6.329962 6.217639 26 H 6.597119 7.777334 6.669992 6.679106 6.621993 27 H 6.577888 7.416507 6.760837 5.417379 5.540290 28 H 5.038538 5.474002 5.243966 3.147213 3.561117 29 C 6.640197 5.542037 6.254354 4.316602 5.382538 30 H 7.618200 6.432476 7.085958 5.412807 6.480710 31 H 6.887450 5.844221 6.767092 4.219476 5.199827 32 H 6.502011 5.644634 6.109491 4.089965 5.160598 33 H 6.134755 4.615287 5.631629 4.667264 5.630147 34 H 4.219241 2.689052 3.382089 3.911764 4.769277 16 17 18 19 20 16 H 0.000000 17 H 1.767294 0.000000 18 C 3.288825 4.044629 0.000000 19 C 3.237001 4.522619 1.408539 0.000000 20 C 4.511288 5.875185 2.447851 1.395156 0.000000 21 C 5.548262 6.694056 2.831588 2.417235 1.396444 22 C 5.587915 6.395931 2.446879 2.782423 2.412677 23 C 4.615631 5.177870 1.406881 2.403081 2.784104 24 H 5.107425 5.315082 2.163957 3.396888 3.871487 25 H 6.595954 7.283497 3.426556 3.869727 3.400022 26 H 6.534940 7.745284 3.918662 3.403609 2.158318 27 H 4.911742 6.454531 3.427964 2.154921 1.087318 28 H 2.581777 4.104405 2.167005 1.088708 2.140507 29 C 4.039175 3.915342 5.792476 5.848703 7.092284 30 H 5.114770 4.991920 6.721701 6.739025 7.919504 31 H 3.847985 3.699810 6.179603 6.155624 7.413511 32 H 3.644032 3.971957 5.129246 5.009344 6.176983 33 H 4.892494 3.929532 6.378013 6.882870 8.227459 34 H 4.498449 3.495187 4.827426 5.705780 7.009159 21 22 23 24 25 21 C 0.000000 22 C 1.395201 0.000000 23 C 2.418417 1.396760 0.000000 24 H 3.394406 2.142498 1.087583 0.000000 25 H 2.156169 1.087323 2.155654 2.460019 0.000000 26 H 1.087075 2.157566 3.404996 4.290372 2.487152 27 H 2.157329 3.399848 3.871404 4.958803 4.301153 28 H 3.393811 3.870901 3.398055 4.310613 4.958220 29 C 8.134606 8.110179 7.042818 7.339703 9.070770 30 H 8.959339 8.962513 7.932837 8.221255 9.906526 31 H 8.532082 8.565966 7.497734 7.827858 9.560664 32 H 7.264839 7.360878 6.406366 6.831467 8.350597 33 H 9.046400 8.688227 7.423853 7.400586 9.518798 34 H 7.538011 6.914627 5.588053 5.356997 7.610056 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289184 2.457801 0.000000 29 C 9.108294 7.395795 5.125350 0.000000 30 H 9.899987 8.170398 6.015405 1.098421 0.000000 31 H 9.505111 7.653880 5.330406 1.098926 1.760197 32 H 8.197934 6.415984 4.251340 1.093809 1.770881 33 H 10.094764 8.758970 6.394955 2.196879 2.525813 34 H 8.599666 7.763066 5.576039 3.503490 4.135297 31 32 33 34 31 H 0.000000 32 H 1.769975 0.000000 33 H 2.584072 3.111220 0.000000 34 H 4.120489 3.828700 2.332555 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0400594 0.3336601 0.3158872 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.5532545969 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000114 0.000022 0.000013 Rot= 1.000000 -0.000005 -0.000009 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) = -796.941650935 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 -0.000014658 0.001255741 0.000020132 2 6 0.000024496 -0.002252991 -0.000049588 3 6 -0.000014543 0.002258137 0.000047043 4 1 0.000012163 -0.001257056 -0.000021359 5 6 -0.000002661 0.000010712 -0.000012336 6 1 -0.000003241 -0.000001243 -0.000003280 7 1 -0.000003590 -0.000000841 -0.000002076 8 1 -0.000004248 -0.000000224 -0.000001752 9 14 -0.000010959 0.000013003 0.000004333 10 6 -0.000000271 0.000003541 -0.000003127 11 1 0.000004577 0.000002724 -0.000001954 12 1 -0.000001883 0.000001546 0.000002765 13 1 0.000001043 0.000001266 -0.000001266 14 6 0.000000191 -0.000001678 -0.000001216 15 1 0.000000777 0.000002424 0.000000355 16 1 0.000005490 0.000000720 0.000006341 17 1 0.000005237 0.000000898 0.000000021 18 6 0.000001752 -0.000011302 0.000000890 19 6 -0.000000080 -0.000003639 0.000003135 20 6 -0.000000614 -0.000006342 0.000002704 21 6 -0.000001671 -0.000005548 0.000003813 22 6 -0.000001363 -0.000007458 0.000001542 23 6 -0.000001043 -0.000003723 0.000000070 24 1 -0.000002156 -0.000001248 0.000000644 25 1 -0.000003481 -0.000006356 0.000001460 26 1 -0.000002180 -0.000008175 0.000003227 27 1 -0.000000024 -0.000006020 0.000004101 28 1 0.000001163 -0.000000696 0.000002736 29 6 0.000003915 -0.000001021 -0.000001386 30 1 0.000003949 0.000006496 -0.000003637 31 1 0.000002607 0.000005801 0.000000821 32 1 0.000000178 0.000002921 -0.000001354 33 1 0.000002382 0.000005492 -0.000001341 34 1 -0.000001255 0.000004139 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258137 RMS 0.000361648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974086 RMS 0.000116910 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= -9.71D-08 DEPred=-3.34D-08 R= 2.91D+00 Trust test= 2.91D+00 RLast= 8.66D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00157 0.00229 0.00388 0.00724 Eigenvalues --- 0.00853 0.01286 0.01512 0.01746 0.02021 Eigenvalues --- 0.02056 0.02069 0.02112 0.02141 0.02143 Eigenvalues --- 0.02144 0.02146 0.02711 0.03525 0.03868 Eigenvalues --- 0.04942 0.05095 0.05351 0.05445 0.05548 Eigenvalues --- 0.05673 0.05748 0.05848 0.05873 0.05894 Eigenvalues --- 0.07150 0.07256 0.14432 0.15316 0.15874 Eigenvalues --- 0.15910 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16067 Eigenvalues --- 0.16070 0.16305 0.16970 0.17787 0.18115 Eigenvalues --- 0.19374 0.19909 0.19966 0.20029 0.22000 Eigenvalues --- 0.22001 0.22064 0.22453 0.23476 0.24694 Eigenvalues --- 0.28825 0.31774 0.32032 0.33799 0.33828 Eigenvalues --- 0.33978 0.34022 0.34077 0.34089 0.34091 Eigenvalues --- 0.34099 0.34107 0.34154 0.34188 0.34382 Eigenvalues --- 0.34561 0.34686 0.34738 0.34982 0.35091 Eigenvalues --- 0.35124 0.35126 0.35153 0.41319 0.41482 Eigenvalues --- 0.44815 0.45521 0.46267 0.46344 0.56910 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.05620570D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78950 -0.98829 -0.05422 0.33807 -0.08505 Iteration 1 RMS(Cart)= 0.00052351 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 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 2.53490 0.00000 0.00000 0.00001 0.00001 2.53491 R2 2.84121 0.00000 -0.00001 0.00002 0.00001 2.84122 R3 2.06138 0.00000 0.00000 0.00000 0.00000 2.06137 R4 2.84503 0.00000 -0.00005 0.00003 -0.00002 2.84500 R5 2.06437 0.00000 0.00000 0.00001 0.00001 2.06437 R6 2.07658 0.00000 0.00001 -0.00001 0.00000 2.07659 R7 2.91931 -0.00001 -0.00011 0.00003 -0.00008 2.91923 R8 3.63802 0.00000 0.00011 -0.00004 0.00007 3.63809 R9 2.07277 0.00000 0.00002 -0.00001 0.00001 2.07279 R10 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R11 2.07361 0.00000 0.00001 0.00000 0.00001 2.07362 R12 3.58099 0.00000 -0.00002 -0.00001 -0.00002 3.58096 R13 3.57703 0.00000 -0.00001 -0.00001 -0.00001 3.57702 R14 3.58410 0.00000 0.00003 0.00000 0.00003 3.58413 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 2.07154 0.00000 0.00000 0.00000 0.00000 2.07153 R18 2.07164 0.00000 0.00000 0.00000 0.00000 2.07165 R19 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R20 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R21 2.66175 0.00000 0.00000 0.00000 0.00000 2.66175 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 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 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R32 2.07571 0.00000 0.00000 0.00000 -0.00001 2.07571 R33 2.07667 0.00000 0.00000 0.00000 0.00001 2.07668 R34 2.06700 0.00000 0.00000 -0.00001 0.00000 2.06699 A1 2.23317 0.00000 -0.00002 0.00002 -0.00001 2.23316 A2 2.04638 0.00000 0.00001 -0.00001 0.00000 2.04638 A3 2.00363 0.00000 0.00001 0.00000 0.00001 2.00364 A4 2.24732 0.00001 0.00001 0.00003 0.00005 2.24737 A5 2.03754 0.00001 0.00000 -0.00001 -0.00002 2.03753 A6 1.99784 -0.00001 -0.00001 -0.00002 -0.00003 1.99781 A7 1.91196 0.00001 0.00004 0.00003 0.00007 1.91203 A8 1.93994 -0.00012 0.00006 -0.00004 0.00002 1.93996 A9 1.92696 0.00013 -0.00001 0.00004 0.00003 1.92699 A10 1.89327 -0.00033 0.00004 -0.00002 0.00002 1.89329 A11 1.82616 0.00033 -0.00017 0.00001 -0.00016 1.82600 A12 1.96148 -0.00001 0.00003 -0.00001 0.00002 1.96150 A13 1.93590 0.00000 0.00006 -0.00002 0.00004 1.93593 A14 1.94622 0.00000 -0.00002 0.00002 0.00000 1.94622 A15 1.94228 0.00000 0.00006 -0.00004 0.00002 1.94230 A16 1.88665 0.00000 -0.00004 0.00002 -0.00002 1.88662 A17 1.87057 0.00000 -0.00004 0.00001 -0.00002 1.87055 A18 1.87918 0.00000 -0.00003 0.00001 -0.00002 1.87916 A19 1.92719 0.00001 0.00013 0.00002 0.00015 1.92734 A20 1.90353 -0.00001 -0.00004 -0.00002 -0.00005 1.90348 A21 1.89978 -0.00001 -0.00011 -0.00005 -0.00016 1.89962 A22 1.91112 0.00000 0.00001 0.00001 0.00003 1.91114 A23 1.91578 0.00000 -0.00003 0.00000 -0.00003 1.91575 A24 1.90624 0.00001 0.00004 0.00003 0.00007 1.90631 A25 1.93879 -0.00001 -0.00005 -0.00004 -0.00010 1.93870 A26 1.92925 0.00001 0.00005 0.00005 0.00010 1.92935 A27 1.96458 0.00000 -0.00001 -0.00001 -0.00002 1.96456 A28 1.87462 0.00000 0.00000 0.00000 0.00001 1.87463 A29 1.87840 0.00000 0.00003 -0.00001 0.00001 1.87841 A30 1.87448 0.00000 -0.00002 0.00001 -0.00001 1.87448 A31 1.93825 0.00000 -0.00004 0.00004 0.00000 1.93825 A32 1.95255 0.00000 0.00001 -0.00002 -0.00001 1.95254 A33 1.93162 0.00000 0.00001 -0.00001 -0.00001 1.93162 A34 1.87631 0.00000 -0.00001 0.00000 -0.00001 1.87630 A35 1.88719 0.00000 0.00001 -0.00001 0.00000 1.88719 A36 1.87510 0.00000 0.00002 0.00001 0.00003 1.87513 A37 2.10469 0.00000 0.00001 -0.00001 0.00000 2.10469 A38 2.13294 0.00000 0.00000 0.00001 0.00001 2.13294 A39 2.04549 0.00000 -0.00001 0.00000 -0.00001 2.04548 A40 2.12296 0.00000 0.00001 0.00000 0.00001 2.12296 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06840 0.00000 -0.00001 0.00000 -0.00001 2.06839 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A46 2.08731 0.00000 -0.00001 0.00000 -0.00001 2.08731 A47 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 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 2.12161 0.00000 0.00001 0.00000 0.00001 2.12162 A53 2.09080 0.00000 -0.00001 0.00001 0.00000 2.09080 A54 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07077 A55 1.93234 0.00001 0.00006 -0.00002 0.00004 1.93238 A56 1.93915 0.00000 -0.00007 0.00005 -0.00002 1.93913 A57 1.96987 0.00000 0.00000 0.00000 -0.00001 1.96987 A58 1.85811 0.00000 0.00001 -0.00001 0.00000 1.85811 A59 1.88081 0.00000 0.00001 -0.00001 0.00000 1.88081 A60 1.87878 0.00000 0.00000 -0.00001 -0.00001 1.87877 D1 -0.01486 0.00025 -0.00003 0.00000 -0.00002 -0.01489 D2 -3.12112 -0.00025 -0.00003 0.00002 -0.00001 -3.12114 D3 3.13118 0.00025 0.00005 -0.00004 0.00001 3.13119 D4 0.02492 -0.00025 0.00004 -0.00002 0.00002 0.02494 D5 2.19195 0.00000 0.00035 0.00003 0.00038 2.19233 D6 -2.03034 0.00000 0.00035 0.00004 0.00039 -2.02995 D7 0.08195 0.00000 0.00030 0.00006 0.00035 0.08230 D8 -0.95400 0.00000 0.00027 0.00007 0.00035 -0.95366 D9 1.10690 0.00000 0.00028 0.00008 0.00035 1.10725 D10 -3.06400 0.00000 0.00022 0.00010 0.00032 -3.06368 D11 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00000 D12 -2.09203 -0.00050 -0.00011 0.00003 -0.00008 -2.09211 D13 2.00213 -0.00049 -0.00019 0.00005 -0.00014 2.00198 D14 3.10692 -0.00049 0.00001 -0.00002 -0.00001 3.10692 D15 1.01490 -0.00001 -0.00010 0.00001 -0.00009 1.01481 D16 -1.17413 -0.00001 -0.00018 0.00003 -0.00015 -1.17429 D17 1.05747 -0.00012 -0.00006 0.00008 0.00002 1.05749 D18 -3.12196 -0.00012 -0.00008 0.00010 0.00002 -3.12194 D19 -1.02334 -0.00012 -0.00009 0.00010 0.00001 -1.02333 D20 -1.04563 0.00016 -0.00017 0.00008 -0.00008 -1.04572 D21 1.05812 0.00016 -0.00019 0.00011 -0.00009 1.05804 D22 -3.12644 0.00016 -0.00020 0.00011 -0.00009 -3.12654 D23 -3.05610 -0.00004 0.00001 0.00009 0.00009 -3.05601 D24 -0.95234 -0.00004 -0.00002 0.00011 0.00009 -0.95225 D25 1.14627 -0.00004 -0.00003 0.00011 0.00008 1.14636 D26 1.07304 -0.00011 0.00025 0.00003 0.00028 1.07332 D27 -1.02771 -0.00011 0.00018 0.00001 0.00019 -1.02752 D28 -3.10602 -0.00011 0.00022 0.00001 0.00023 -3.10579 D29 3.12869 0.00015 0.00019 0.00008 0.00028 3.12897 D30 1.02794 0.00015 0.00012 0.00006 0.00019 1.02813 D31 -1.05037 0.00015 0.00017 0.00007 0.00023 -1.05014 D32 -1.10373 -0.00004 0.00015 0.00007 0.00021 -1.10352 D33 3.07870 -0.00004 0.00008 0.00004 0.00012 3.07882 D34 1.00039 -0.00005 0.00012 0.00005 0.00017 1.00055 D35 3.10713 0.00000 0.00090 0.00004 0.00094 3.10806 D36 -1.09678 0.00000 0.00090 0.00005 0.00095 -1.09583 D37 0.99930 0.00000 0.00091 0.00009 0.00100 1.00030 D38 -1.07986 0.00000 0.00094 0.00004 0.00098 -1.07888 D39 0.99942 0.00000 0.00095 0.00005 0.00099 1.00041 D40 3.09550 0.00000 0.00095 0.00009 0.00104 3.09654 D41 1.01261 0.00000 0.00097 0.00008 0.00106 1.01367 D42 3.09188 0.00001 0.00098 0.00009 0.00107 3.09296 D43 -1.09522 0.00001 0.00098 0.00014 0.00112 -1.09410 D44 3.10681 0.00000 -0.00095 -0.00020 -0.00115 3.10567 D45 -1.07987 0.00000 -0.00097 -0.00019 -0.00116 -1.08103 D46 1.01058 0.00000 -0.00094 -0.00020 -0.00114 1.00944 D47 0.99621 -0.00001 -0.00109 -0.00022 -0.00131 0.99490 D48 3.09271 -0.00001 -0.00111 -0.00022 -0.00133 3.09138 D49 -1.10002 -0.00001 -0.00108 -0.00023 -0.00131 -1.10133 D50 -1.10209 0.00000 -0.00108 -0.00025 -0.00133 -1.10342 D51 0.99441 0.00000 -0.00111 -0.00024 -0.00135 0.99307 D52 3.08486 -0.00001 -0.00107 -0.00026 -0.00133 3.08354 D53 1.24465 0.00000 0.00001 -0.00003 -0.00002 1.24463 D54 -1.88429 0.00000 0.00008 -0.00001 0.00007 -1.88422 D55 -2.92740 0.00000 0.00008 -0.00003 0.00005 -2.92736 D56 0.22685 0.00000 0.00015 -0.00001 0.00013 0.22698 D57 -0.83197 0.00000 0.00009 0.00001 0.00010 -0.83187 D58 2.32228 0.00000 0.00017 0.00002 0.00019 2.32247 D59 -3.12889 0.00000 0.00006 0.00006 0.00012 -3.12877 D60 0.01708 0.00000 0.00005 0.00007 0.00012 0.01720 D61 0.00066 0.00000 -0.00001 0.00005 0.00004 0.00070 D62 -3.13656 0.00000 -0.00001 0.00005 0.00004 -3.13652 D63 3.12971 0.00000 -0.00004 -0.00009 -0.00013 3.12958 D64 -0.01508 0.00000 -0.00006 -0.00006 -0.00012 -0.01520 D65 0.00037 0.00000 0.00003 -0.00008 -0.00005 0.00032 D66 3.13877 0.00000 0.00001 -0.00004 -0.00004 3.13873 D67 -0.00114 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D68 -3.13980 0.00000 -0.00001 -0.00001 -0.00001 -3.13981 D69 3.13613 0.00000 0.00000 -0.00001 -0.00001 3.13612 D70 -0.00253 0.00000 0.00000 -0.00001 -0.00001 -0.00254 D71 0.00058 0.00000 0.00001 -0.00001 0.00000 0.00057 D72 -3.13946 0.00000 0.00001 -0.00002 0.00000 -3.13946 D73 3.13924 0.00000 0.00001 -0.00001 0.00000 3.13923 D74 -0.00080 0.00000 0.00001 -0.00002 0.00000 -0.00080 D75 0.00043 0.00000 0.00001 -0.00002 -0.00001 0.00042 D76 -3.13950 0.00000 0.00001 0.00000 0.00001 -3.13949 D77 3.14047 0.00000 0.00000 -0.00001 -0.00001 3.14046 D78 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D79 -0.00092 0.00000 -0.00003 0.00006 0.00004 -0.00088 D80 -3.13935 0.00000 -0.00001 0.00003 0.00002 -3.13933 D81 3.13901 0.00000 -0.00003 0.00005 0.00002 3.13903 D82 0.00058 0.00000 -0.00001 0.00001 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.549461D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046201 0.045140 -0.023999 2 6 0 0.011404 0.016439 1.316658 3 6 0 1.160409 0.003631 2.289379 4 1 0 2.110147 0.021843 1.736921 5 6 0 1.130757 -1.264926 3.170434 6 1 0 1.210899 -2.170249 2.556355 7 1 0 1.953333 -1.270710 3.894192 8 1 0 0.191508 -1.337208 3.733182 9 14 0 1.174317 1.621171 3.333287 10 6 0 -0.420260 1.768198 4.346498 11 1 0 -0.408838 2.669126 4.971236 12 1 0 -1.291480 1.838989 3.684679 13 1 0 -0.579541 0.908112 5.007220 14 6 0 1.322746 3.106671 2.169570 15 1 0 1.297114 4.049190 2.728860 16 1 0 2.259112 3.086913 1.599336 17 1 0 0.498594 3.116235 1.447363 18 6 0 2.672226 1.586767 4.496179 19 6 0 3.977185 1.740802 3.988897 20 6 0 5.095421 1.703937 4.822354 21 6 0 4.935440 1.511807 6.196234 22 6 0 3.653915 1.357070 6.725701 23 6 0 2.540209 1.394165 5.883548 24 1 0 1.551721 1.273209 6.320696 25 1 0 3.520278 1.208990 7.794572 26 1 0 5.804178 1.484477 6.849134 27 1 0 6.090417 1.827588 4.401692 28 1 0 4.129024 1.897073 2.922215 29 6 0 1.255088 0.089999 -0.916811 30 1 0 1.230196 -0.730973 -1.646131 31 1 0 1.283317 1.022182 -1.498090 32 1 0 2.195429 0.015980 -0.363014 33 1 0 -0.910151 0.039661 -0.548662 34 1 0 -0.975731 -0.034656 1.781775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341415 0.000000 3 C 2.568054 1.505510 0.000000 4 H 2.713164 2.140414 1.098883 0.000000 5 C 3.618969 2.516214 1.544789 2.161004 0.000000 6 H 3.594815 2.785182 2.190794 2.507067 1.096871 7 H 4.552014 3.474409 2.197293 2.519742 1.095668 8 H 4.006047 2.775678 2.195720 3.084356 1.097314 9 Si 3.876582 2.827423 1.925194 2.445815 2.891016 10 C 4.720992 3.526319 3.137507 4.032693 3.603973 11 H 5.660807 4.535338 4.093868 4.879978 4.592386 12 H 4.331464 3.259865 3.365584 4.320515 3.970638 13 H 5.142902 3.842466 3.351443 4.326055 3.319789 14 C 3.976718 3.463612 3.109592 3.212997 4.488814 15 H 5.017513 4.462112 4.071655 4.226640 5.335024 16 H 4.096898 3.815744 3.345136 3.071771 4.762356 17 H 3.435287 3.140569 3.291701 3.500887 4.750071 18 C 5.450195 4.433425 3.108356 3.221556 3.502267 19 C 5.867814 5.083474 3.720262 3.392940 4.219767 20 C 7.192591 6.401935 4.979088 4.610986 5.221259 21 C 8.046557 7.091722 5.638171 5.485230 5.598332 22 C 7.764999 6.657547 5.265959 5.390174 5.087349 23 C 6.552790 5.399025 4.093346 4.388934 4.051951 24 H 6.635503 5.384463 4.244581 4.784219 4.067369 25 H 8.634455 7.463092 6.109748 6.331897 5.763048 26 H 9.081076 8.143688 6.674493 6.474556 6.552321 27 H 7.700416 7.053516 5.665127 5.119010 5.973095 28 H 5.364633 4.803061 3.577469 2.999546 4.364568 29 C 1.503507 2.557449 3.208751 2.788919 4.307767 30 H 2.153023 3.289711 4.004092 3.575764 4.847091 31 H 2.158243 3.248397 3.923961 3.485631 5.200889 32 H 2.175998 2.755225 2.847211 2.101674 3.906341 33 H 1.090830 2.080679 3.513260 3.787666 4.438348 34 H 2.076423 1.092420 2.195956 3.086722 2.806997 6 7 8 9 10 6 H 0.000000 7 H 1.774876 0.000000 8 H 1.765796 1.770415 0.000000 9 Si 3.870378 3.047041 3.142903 0.000000 10 C 4.623490 3.882459 3.223968 1.894964 0.000000 11 H 5.645772 4.718282 4.236025 2.507482 1.096402 12 H 4.858909 4.499215 3.505686 2.500215 1.096376 13 H 4.323045 3.521583 2.694281 2.527158 1.096209 14 C 5.292258 4.746939 4.844858 1.892875 3.093314 15 H 6.222427 5.485431 5.589661 2.505131 3.281623 16 H 5.445401 4.934445 5.329271 2.516300 4.057701 17 H 5.448317 5.229581 5.015220 2.499705 3.326632 18 C 4.473652 3.007386 3.909700 1.896638 3.101418 19 C 5.000083 3.629621 4.885784 2.881008 4.412046 20 C 5.935788 4.425238 5.872242 4.195144 5.536543 21 C 6.377967 4.683457 6.057095 4.728052 5.671929 22 C 5.982789 4.220741 5.310609 4.210301 4.735878 23 C 5.053942 3.376910 4.195339 2.901900 3.356605 24 H 5.113103 3.538466 3.919143 3.031193 2.833934 25 H 6.647662 4.880287 5.835985 5.057321 5.265906 26 H 7.272083 5.581375 7.012355 5.815108 6.714709 27 H 6.572493 5.193503 6.727552 5.035090 6.511181 28 H 5.019205 3.963991 5.159678 2.995897 4.768771 29 C 4.144099 5.048250 4.979012 4.518224 5.772830 30 H 4.442159 5.613325 5.512115 5.507296 6.699363 31 H 5.160947 5.897709 5.841658 4.869586 6.133345 32 H 3.777778 4.453985 4.756642 4.157156 5.664945 33 H 4.361615 5.445692 4.630725 4.681422 5.214445 34 H 3.153107 3.817008 2.620512 3.125965 3.183809 11 12 13 14 15 11 H 0.000000 12 H 1.767318 0.000000 13 H 1.769635 1.767061 0.000000 14 C 3.322523 3.276698 4.062588 0.000000 15 H 3.137371 3.535449 4.310352 1.096268 0.000000 16 H 4.319978 4.302635 4.941538 1.096512 1.768400 17 H 3.666199 3.137086 4.325594 1.095856 1.774901 18 C 3.300021 4.053778 3.360912 3.089387 3.328344 19 C 4.589550 5.278354 4.742796 3.495940 3.754881 20 C 5.590225 6.488840 5.733473 4.820581 4.930523 21 C 5.603687 6.722312 5.673907 5.639962 5.630134 22 C 4.615799 5.825546 4.590958 5.408677 5.364397 23 C 3.339867 4.440127 3.276742 4.267145 4.306564 24 H 2.759243 3.918225 2.529979 4.543772 4.546667 25 H 5.053827 6.359334 4.966727 6.330165 6.218571 26 H 6.597838 7.777391 6.669087 6.679301 6.623295 27 H 6.578212 7.416645 6.760210 5.417481 5.541627 28 H 5.038526 5.474175 5.243651 3.147189 3.562121 29 C 6.640003 5.542354 6.255343 4.316322 5.382181 30 H 7.618179 6.432814 7.087230 5.412546 6.480353 31 H 6.886798 5.844472 6.767740 4.218813 5.199045 32 H 6.501970 5.644973 6.110301 4.089980 5.160759 33 H 6.134711 4.615645 5.633058 4.667030 5.629431 34 H 4.219534 2.689105 3.383678 3.911690 4.768710 16 17 18 19 20 16 H 0.000000 17 H 1.767308 0.000000 18 C 3.288283 4.044654 0.000000 19 C 3.236325 4.522368 1.408538 0.000000 20 C 4.510556 5.875029 2.447855 1.395156 0.000000 21 C 5.547537 6.694144 2.831597 2.417235 1.396444 22 C 5.587258 6.396215 2.446885 2.782418 2.412672 23 C 4.615071 5.178171 1.406882 2.403073 2.784098 24 H 5.106973 5.315562 2.163958 3.396882 3.871481 25 H 6.595308 7.283901 3.426559 3.869722 3.400019 26 H 6.534193 7.745385 3.918671 3.403610 2.158318 27 H 4.911008 6.454235 3.427965 2.154920 1.087318 28 H 2.581144 4.103848 2.167005 1.088708 2.140502 29 C 4.039871 3.914040 5.792155 5.848157 7.091613 30 H 5.115465 4.990587 6.721558 6.738632 7.918968 31 H 3.848290 3.698181 6.178922 6.154703 7.412485 32 H 3.644929 3.970932 5.128983 5.008871 6.176341 33 H 4.893247 3.928612 6.377883 6.882542 8.227061 34 H 4.499076 3.494794 4.827483 5.705701 7.009045 21 22 23 24 25 21 C 0.000000 22 C 1.395200 0.000000 23 C 2.418418 1.396761 0.000000 24 H 3.394403 2.142494 1.087583 0.000000 25 H 2.156169 1.087323 2.155652 2.460010 0.000000 26 H 1.087075 2.157568 3.404998 4.290370 2.487157 27 H 2.157329 3.399844 3.871399 4.958797 4.301152 28 H 3.393808 3.870896 3.398050 4.310611 4.958214 29 C 8.133999 8.109737 7.042533 7.339584 9.070360 30 H 8.958883 8.962250 7.932743 8.221342 9.906301 31 H 8.531140 8.565198 7.497115 7.827418 9.559940 32 H 7.264220 7.360407 6.406076 6.831323 8.350132 33 H 9.046092 8.688074 7.423813 7.400712 9.518697 34 H 7.537967 6.914690 5.588194 5.357269 7.610157 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289180 2.457792 0.000000 29 C 9.107617 7.395005 5.124759 0.000000 30 H 9.899447 8.169709 6.014950 1.098418 0.000000 31 H 9.504107 7.652733 5.329407 1.098929 1.760196 32 H 8.197233 6.415238 4.250886 1.093807 1.770877 33 H 10.094409 8.758461 6.394549 2.196890 2.525747 34 H 8.599597 7.762884 5.575905 3.503493 4.135397 31 32 33 34 31 H 0.000000 32 H 1.769969 0.000000 33 H 2.584194 3.111215 0.000000 34 H 4.120402 3.828700 2.332544 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0399210 0.3336882 0.3159040 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.5570757465 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000118 0.000057 -0.000020 Rot= 1.000000 -0.000003 -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) = -796.941650966 A.U. after 6 cycles NFock= 6 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 -0.000009132 0.001253532 0.000025388 2 6 0.000018069 -0.002255271 -0.000055029 3 6 -0.000012513 0.002281629 0.000045975 4 1 0.000008993 -0.001261957 -0.000027811 5 6 -0.000003454 -0.000006849 0.000000293 6 1 -0.000003225 0.000002358 -0.000003726 7 1 -0.000003691 -0.000000706 -0.000002430 8 1 -0.000003378 0.000001892 -0.000003709 9 14 -0.000001662 0.000001908 0.000000077 10 6 -0.000002167 -0.000000111 -0.000004264 11 1 0.000002916 0.000001215 0.000000702 12 1 0.000000093 0.000003996 0.000000937 13 1 -0.000000738 0.000000714 -0.000001778 14 6 0.000001449 0.000000726 0.000002598 15 1 0.000002659 0.000002202 0.000000024 16 1 0.000004450 0.000000250 0.000003626 17 1 0.000003823 0.000001699 0.000000552 18 6 -0.000000337 -0.000003319 0.000002559 19 6 0.000000124 -0.000004202 0.000001693 20 6 -0.000000479 -0.000005640 0.000003243 21 6 -0.000001921 -0.000006374 0.000002973 22 6 -0.000001806 -0.000004952 0.000002053 23 6 -0.000001670 -0.000005829 -0.000000254 24 1 -0.000001986 -0.000001911 0.000000565 25 1 -0.000003367 -0.000006239 0.000001547 26 1 -0.000002205 -0.000008360 0.000003362 27 1 -0.000000029 -0.000005715 0.000004095 28 1 0.000000945 -0.000002092 0.000002809 29 6 0.000002152 0.000004383 -0.000000684 30 1 0.000001356 0.000005001 -0.000002112 31 1 0.000003553 0.000004742 0.000000000 32 1 0.000001719 0.000002736 0.000000720 33 1 0.000001564 0.000005911 -0.000002133 34 1 -0.000000105 0.000004634 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281629 RMS 0.000363318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000975839 RMS 0.000117088 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= -3.10D-08 DEPred=-1.55D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.04D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00156 0.00230 0.00381 0.00724 Eigenvalues --- 0.00832 0.01285 0.01483 0.01755 0.01976 Eigenvalues --- 0.02057 0.02070 0.02112 0.02141 0.02143 Eigenvalues --- 0.02145 0.02146 0.02745 0.03312 0.03872 Eigenvalues --- 0.04848 0.04959 0.05351 0.05447 0.05521 Eigenvalues --- 0.05593 0.05675 0.05755 0.05858 0.05873 Eigenvalues --- 0.07161 0.07258 0.12750 0.15197 0.15869 Eigenvalues --- 0.15894 0.15959 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16046 Eigenvalues --- 0.16076 0.16128 0.17000 0.17477 0.18077 Eigenvalues --- 0.18982 0.19817 0.19913 0.19985 0.21951 Eigenvalues --- 0.22000 0.22002 0.22202 0.23460 0.24699 Eigenvalues --- 0.28726 0.31762 0.32045 0.33798 0.33828 Eigenvalues --- 0.33966 0.34021 0.34077 0.34090 0.34091 Eigenvalues --- 0.34101 0.34107 0.34154 0.34188 0.34388 Eigenvalues --- 0.34547 0.34650 0.34734 0.34982 0.35091 Eigenvalues --- 0.35123 0.35126 0.35153 0.41319 0.41482 Eigenvalues --- 0.44815 0.45521 0.46265 0.46342 0.57023 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.72514014D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36762 -0.45469 -0.00776 0.13555 -0.04072 Iteration 1 RMS(Cart)= 0.00018363 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 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 2.53491 0.00000 0.00000 -0.00001 -0.00001 2.53490 R2 2.84122 0.00000 0.00000 -0.00001 0.00000 2.84121 R3 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R4 2.84500 0.00000 0.00000 0.00000 -0.00001 2.84500 R5 2.06437 0.00000 0.00000 0.00000 0.00000 2.06438 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.91923 0.00001 -0.00001 0.00003 0.00001 2.91924 R8 3.63809 0.00000 0.00001 -0.00002 0.00000 3.63809 R9 2.07279 0.00000 0.00000 0.00000 0.00000 2.07278 R10 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R11 2.07362 0.00000 0.00000 0.00000 0.00000 2.07363 R12 3.58096 0.00000 -0.00001 0.00000 -0.00001 3.58096 R13 3.57702 0.00000 -0.00001 0.00000 -0.00001 3.57701 R14 3.58413 0.00000 0.00001 0.00000 0.00001 3.58413 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 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R18 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R19 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R20 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R21 2.66175 0.00000 0.00000 0.00000 0.00000 2.66175 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 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 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R32 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 R33 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R34 2.06699 0.00000 0.00000 0.00000 0.00000 2.06700 A1 2.23316 0.00000 -0.00001 -0.00002 -0.00003 2.23313 A2 2.04638 0.00000 0.00000 0.00001 0.00001 2.04638 A3 2.00364 0.00000 0.00001 0.00001 0.00002 2.00367 A4 2.24737 0.00000 0.00002 -0.00002 0.00001 2.24738 A5 2.03753 0.00001 -0.00001 0.00001 0.00001 2.03753 A6 1.99781 0.00000 -0.00002 0.00000 -0.00002 1.99780 A7 1.91203 0.00001 0.00003 -0.00002 0.00001 1.91203 A8 1.93996 -0.00012 -0.00001 -0.00002 -0.00004 1.93992 A9 1.92699 0.00013 0.00003 0.00002 0.00004 1.92703 A10 1.89329 -0.00033 -0.00001 0.00000 0.00000 1.89329 A11 1.82600 0.00034 -0.00004 0.00002 -0.00002 1.82597 A12 1.96150 -0.00001 0.00000 0.00000 0.00001 1.96151 A13 1.93593 0.00000 0.00001 -0.00001 0.00000 1.93593 A14 1.94622 0.00000 0.00000 0.00000 0.00000 1.94623 A15 1.94230 0.00000 0.00001 -0.00002 0.00000 1.94229 A16 1.88662 0.00000 0.00000 0.00001 0.00000 1.88663 A17 1.87055 0.00000 -0.00001 0.00001 0.00000 1.87055 A18 1.87916 0.00000 -0.00001 0.00001 0.00000 1.87916 A19 1.92734 0.00000 0.00006 0.00000 0.00006 1.92740 A20 1.90348 0.00000 -0.00002 -0.00001 -0.00003 1.90345 A21 1.89962 0.00000 -0.00008 -0.00001 -0.00009 1.89953 A22 1.91114 0.00000 0.00002 0.00001 0.00002 1.91117 A23 1.91575 0.00000 -0.00001 -0.00001 -0.00002 1.91573 A24 1.90631 0.00000 0.00003 0.00001 0.00005 1.90636 A25 1.93870 0.00000 -0.00004 -0.00002 -0.00006 1.93864 A26 1.92935 0.00000 0.00005 0.00002 0.00006 1.92941 A27 1.96456 0.00000 -0.00001 0.00000 -0.00001 1.96454 A28 1.87463 0.00000 0.00000 0.00000 0.00000 1.87464 A29 1.87841 0.00000 0.00000 -0.00001 0.00000 1.87841 A30 1.87448 0.00000 0.00000 0.00000 0.00001 1.87448 A31 1.93825 0.00000 0.00002 0.00003 0.00004 1.93829 A32 1.95254 0.00000 -0.00002 0.00000 -0.00003 1.95251 A33 1.93162 0.00000 0.00000 -0.00002 -0.00002 1.93160 A34 1.87630 0.00000 0.00000 0.00000 0.00000 1.87630 A35 1.88719 0.00000 0.00000 0.00000 0.00000 1.88718 A36 1.87513 0.00000 0.00001 -0.00001 0.00000 1.87513 A37 2.10469 0.00000 0.00000 0.00000 -0.00001 2.10469 A38 2.13294 0.00000 0.00000 0.00000 0.00001 2.13295 A39 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 A40 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A47 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 2.07077 0.00000 0.00000 0.00000 0.00000 2.07076 A55 1.93238 0.00000 0.00003 -0.00002 0.00001 1.93239 A56 1.93913 0.00000 -0.00002 0.00001 0.00000 1.93913 A57 1.96987 0.00000 0.00000 -0.00001 -0.00001 1.96985 A58 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A59 1.88081 0.00000 0.00000 0.00001 0.00001 1.88082 A60 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 D1 -0.01489 0.00025 -0.00002 0.00001 -0.00002 -0.01490 D2 -3.12114 -0.00025 -0.00001 -0.00001 -0.00002 -3.12115 D3 3.13119 0.00025 -0.00002 0.00001 -0.00001 3.13118 D4 0.02494 -0.00025 -0.00001 0.00000 -0.00001 0.02494 D5 2.19233 0.00000 0.00004 0.00003 0.00008 2.19241 D6 -2.02995 0.00000 0.00005 0.00004 0.00009 -2.02986 D7 0.08230 0.00000 0.00003 0.00005 0.00007 0.08238 D8 -0.95366 0.00000 0.00004 0.00003 0.00007 -0.95359 D9 1.10725 0.00000 0.00005 0.00003 0.00008 1.10733 D10 -3.06368 0.00000 0.00002 0.00004 0.00006 -3.06362 D11 0.00000 -0.00098 0.00000 0.00000 0.00000 0.00000 D12 -2.09211 -0.00050 0.00000 0.00002 0.00002 -2.09209 D13 2.00198 -0.00049 -0.00001 0.00002 0.00001 2.00199 D14 3.10692 -0.00049 -0.00002 0.00001 0.00000 3.10691 D15 1.01481 -0.00001 -0.00001 0.00003 0.00002 1.01482 D16 -1.17429 -0.00001 -0.00003 0.00003 0.00000 -1.17428 D17 1.05749 -0.00012 -0.00002 0.00000 -0.00001 1.05748 D18 -3.12194 -0.00012 -0.00002 0.00000 -0.00001 -3.12195 D19 -1.02333 -0.00012 -0.00002 0.00001 -0.00001 -1.02334 D20 -1.04572 0.00016 -0.00003 0.00004 0.00000 -1.04571 D21 1.05804 0.00016 -0.00003 0.00004 0.00000 1.05804 D22 -3.12654 0.00016 -0.00003 0.00004 0.00001 -3.12653 D23 -3.05601 -0.00004 0.00001 0.00001 0.00002 -3.05599 D24 -0.95225 -0.00004 0.00001 0.00001 0.00002 -0.95223 D25 1.14636 -0.00004 0.00001 0.00001 0.00003 1.14638 D26 1.07332 -0.00011 0.00007 0.00003 0.00011 1.07343 D27 -1.02752 -0.00011 0.00003 0.00003 0.00006 -1.02746 D28 -3.10579 -0.00011 0.00005 0.00002 0.00007 -3.10572 D29 3.12897 0.00015 0.00009 0.00003 0.00012 3.12909 D30 1.02813 0.00015 0.00005 0.00003 0.00008 1.02820 D31 -1.05014 0.00015 0.00007 0.00002 0.00009 -1.05005 D32 -1.10352 -0.00004 0.00007 0.00005 0.00012 -1.10340 D33 3.07882 -0.00004 0.00002 0.00005 0.00007 3.07889 D34 1.00055 -0.00005 0.00004 0.00004 0.00008 1.00063 D35 3.10806 0.00000 0.00007 -0.00004 0.00003 3.10809 D36 -1.09583 0.00000 0.00008 -0.00004 0.00004 -1.09579 D37 1.00030 0.00000 0.00011 -0.00002 0.00009 1.00038 D38 -1.07888 0.00000 0.00009 -0.00005 0.00004 -1.07883 D39 1.00041 0.00000 0.00010 -0.00004 0.00006 1.00047 D40 3.09654 0.00000 0.00012 -0.00003 0.00010 3.09664 D41 1.01367 0.00000 0.00014 -0.00003 0.00011 1.01377 D42 3.09296 0.00000 0.00015 -0.00003 0.00012 3.09307 D43 -1.09410 0.00000 0.00017 -0.00001 0.00016 -1.09394 D44 3.10567 0.00000 -0.00015 -0.00010 -0.00025 3.10542 D45 -1.08103 0.00000 -0.00016 -0.00009 -0.00024 -1.08128 D46 1.00944 0.00000 -0.00016 -0.00011 -0.00027 1.00917 D47 0.99490 0.00000 -0.00022 -0.00010 -0.00033 0.99457 D48 3.09138 0.00000 -0.00023 -0.00009 -0.00032 3.09107 D49 -1.10133 0.00000 -0.00023 -0.00011 -0.00034 -1.10167 D50 -1.10342 0.00000 -0.00024 -0.00011 -0.00035 -1.10377 D51 0.99307 0.00000 -0.00025 -0.00009 -0.00034 0.99273 D52 3.08354 0.00000 -0.00025 -0.00011 -0.00036 3.08317 D53 1.24463 0.00000 -0.00010 0.00006 -0.00004 1.24459 D54 -1.88422 0.00000 -0.00005 0.00010 0.00005 -1.88417 D55 -2.92736 0.00000 -0.00008 0.00006 -0.00002 -2.92738 D56 0.22698 0.00000 -0.00003 0.00010 0.00006 0.22705 D57 -0.83187 0.00000 -0.00004 0.00007 0.00003 -0.83184 D58 2.32247 0.00000 0.00000 0.00011 0.00011 2.32258 D59 -3.12877 0.00000 0.00006 0.00002 0.00008 -3.12869 D60 0.01720 0.00000 0.00006 0.00002 0.00008 0.01728 D61 0.00070 0.00000 0.00002 -0.00002 -0.00001 0.00069 D62 -3.13652 0.00000 0.00002 -0.00002 0.00000 -3.13652 D63 3.12958 0.00000 -0.00007 0.00000 -0.00007 3.12951 D64 -0.01520 0.00000 -0.00006 -0.00004 -0.00010 -0.01529 D65 0.00032 0.00000 -0.00002 0.00004 0.00001 0.00033 D66 3.13873 0.00000 -0.00001 0.00000 -0.00001 3.13872 D67 -0.00115 0.00000 0.00000 0.00001 0.00000 -0.00115 D68 -3.13981 0.00000 0.00000 0.00001 0.00001 -3.13981 D69 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D70 -0.00254 0.00000 -0.00001 0.00001 0.00000 -0.00254 D71 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D72 -3.13946 0.00000 -0.00001 0.00000 -0.00001 -3.13947 D73 3.13923 0.00000 0.00000 -0.00001 -0.00001 3.13922 D74 -0.00080 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D75 0.00042 0.00000 0.00000 0.00001 0.00001 0.00044 D76 -3.13949 0.00000 0.00001 0.00000 0.00001 -3.13948 D77 3.14046 0.00000 0.00000 0.00002 0.00002 3.14048 D78 0.00055 0.00000 0.00001 0.00000 0.00001 0.00056 D79 -0.00088 0.00000 0.00002 -0.00003 -0.00002 -0.00090 D80 -3.13933 0.00000 0.00001 0.00000 0.00001 -3.13932 D81 3.13903 0.00000 0.00001 -0.00002 -0.00001 3.13902 D82 0.00059 0.00000 0.00000 0.00002 0.00002 0.00060 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.428576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5055 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0989 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5448 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9252 -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) 1.895 -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) 1.0964 -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) 1.0965 -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) 1.0887 -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) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.9504 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2488 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.8004 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.7649 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7416 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.4661 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.5511 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.1516 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.4083 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.4776 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 104.6218 -DE/DX = 0.0003 ! ! A12 A(5,3,9) 112.3855 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9207 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5104 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2856 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0956 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1745 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6677 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4284 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0613 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.84 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5004 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7642 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2235 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0791 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5437 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.561 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4085 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6252 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3995 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0533 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8722 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6735 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.504 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1277 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4368 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.59 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2086 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1976 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6368 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8525 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5102 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9704 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9559 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0735 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5938 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1857 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2205 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0418 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0693 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8889 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5596 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.794 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6462 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7174 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1041 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8651 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4619 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7627 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6456 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.8529 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) -178.8279 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) 179.4041 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 1.4291 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 125.6112 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.3076 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.7157 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.6405 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.4408 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.536 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0001 -DE/DX = -0.001 ! ! D12 D(1,2,3,5) -119.8691 -DE/DX = -0.0005 ! ! D13 D(1,2,3,9) 114.7052 -DE/DX = -0.0005 ! ! D14 D(34,2,3,4) 178.0131 -DE/DX = -0.0005 ! ! D15 D(34,2,3,5) 58.1441 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -67.2816 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.5899 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) -178.874 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -58.6324 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -59.9151 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 60.6211 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) -179.1374 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -175.0963 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.5602 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.6814 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 61.4969 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -58.8726 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -177.9486 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 179.2768 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 58.9073 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -60.1687 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -63.2271 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 176.4034 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 57.3274 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.0788 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.7867 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.3127 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.8152 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.3194 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.4188 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.0787 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.2133 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.6873 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.9417 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.9385 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.8366 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.0034 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1232 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.1017 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.2213 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.8984 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.6736 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.3121 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.9577 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -167.7252 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 13.0051 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -47.6625 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 133.0677 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2654 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9852 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0399 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7095 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3117 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8707 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0184 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8361 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.066 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8981 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6866 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1455 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0328 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.878 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8647 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0461 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0243 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8793 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.935 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0314 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0505 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8702 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8533 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794831 RMS(Int)= 0.00511799 Iteration 2 RMS(Cart)= 0.00013604 RMS(Int)= 0.00511784 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511784 Iteration 1 RMS(Cart)= 0.00477942 RMS(Int)= 0.00309813 Iteration 2 RMS(Cart)= 0.00288305 RMS(Int)= 0.00344830 Iteration 3 RMS(Cart)= 0.00174190 RMS(Int)= 0.00393793 Iteration 4 RMS(Cart)= 0.00105337 RMS(Int)= 0.00430277 Iteration 5 RMS(Cart)= 0.00063732 RMS(Int)= 0.00454243 Iteration 6 RMS(Cart)= 0.00038572 RMS(Int)= 0.00469329 Iteration 7 RMS(Cart)= 0.00023349 RMS(Int)= 0.00478652 Iteration 8 RMS(Cart)= 0.00014135 RMS(Int)= 0.00484363 Iteration 9 RMS(Cart)= 0.00008558 RMS(Int)= 0.00487843 Iteration 10 RMS(Cart)= 0.00005181 RMS(Int)= 0.00489959 Iteration 11 RMS(Cart)= 0.00003137 RMS(Int)= 0.00491243 Iteration 12 RMS(Cart)= 0.00001899 RMS(Int)= 0.00492021 Iteration 13 RMS(Cart)= 0.00001150 RMS(Int)= 0.00492493 Iteration 14 RMS(Cart)= 0.00000696 RMS(Int)= 0.00492779 Iteration 15 RMS(Cart)= 0.00000422 RMS(Int)= 0.00492952 Iteration 16 RMS(Cart)= 0.00000255 RMS(Int)= 0.00493057 Iteration 17 RMS(Cart)= 0.00000155 RMS(Int)= 0.00493120 Iteration 18 RMS(Cart)= 0.00000094 RMS(Int)= 0.00493158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049816 0.048126 -0.029102 2 6 0 0.012715 0.050215 1.311827 3 6 0 1.160106 0.013924 2.285879 4 1 0 2.109917 0.073303 1.736303 5 6 0 1.128609 -1.260375 3.158559 6 1 0 1.214086 -2.161525 2.539081 7 1 0 1.947306 -1.269008 3.886674 8 1 0 0.186521 -1.338391 3.715777 9 14 0 1.172107 1.625983 3.338257 10 6 0 -0.421159 1.764284 4.354750 11 1 0 -0.410627 2.661990 4.984131 12 1 0 -1.293627 1.836623 3.694749 13 1 0 -0.577487 0.900447 5.011274 14 6 0 1.315550 3.117858 2.182096 15 1 0 1.288482 4.057418 2.746278 16 1 0 2.251205 3.103212 1.610541 17 1 0 0.490422 3.129243 1.461031 18 6 0 2.671916 1.588581 4.498614 19 6 0 3.975749 1.748022 3.990106 20 6 0 5.095380 1.709014 4.821590 21 6 0 4.937978 1.509207 6.194675 22 6 0 3.657616 1.349000 6.725328 23 6 0 2.542499 1.388287 5.885141 24 1 0 1.554959 1.262964 6.323201 25 1 0 3.525979 1.194934 7.793603 26 1 0 5.807807 1.480173 6.846046 27 1 0 6.089450 1.836973 4.400027 28 1 0 4.125572 1.910311 2.924037 29 6 0 1.260540 0.052513 -0.920620 30 1 0 1.222788 -0.784119 -1.631401 31 1 0 1.305337 0.970835 -1.522621 32 1 0 2.198732 -0.024910 -0.363647 33 1 0 -0.905786 0.046941 -0.555158 34 1 0 -0.975871 0.004593 1.774435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341443 0.000000 3 C 2.567694 1.505524 0.000000 4 H 2.713173 2.139853 1.098955 0.000000 5 C 3.610700 2.524537 1.544798 2.182768 0.000000 6 H 3.582408 2.800222 2.190800 2.537996 1.096873 7 H 4.546274 3.480349 2.197303 2.540145 1.095669 8 H 3.995652 2.781620 2.195729 3.100104 1.097318 9 Si 3.884363 2.816674 1.925195 2.420033 2.892274 10 C 4.731297 3.519327 3.137577 4.015225 3.602946 11 H 5.672459 4.526191 4.093900 4.858274 4.592048 12 H 4.344033 3.252092 3.365702 4.304523 3.968139 13 H 5.150276 3.841503 3.351556 4.316450 3.318504 14 C 3.989327 3.444587 3.109556 3.177902 4.489694 15 H 5.031048 4.443299 4.071644 4.191417 5.336146 16 H 4.107078 3.797480 3.345188 3.035807 4.764187 17 H 3.450784 3.119435 3.291514 3.469482 4.749488 18 C 5.454230 4.426458 3.108265 3.200355 3.506294 19 C 5.869977 5.075566 3.720125 3.371296 4.224704 20 C 7.193433 6.395587 4.978910 4.594293 5.226683 21 C 8.047626 7.087248 5.637985 5.471455 5.603559 22 C 7.767292 6.654183 5.265804 5.377094 5.091813 23 C 6.556506 5.394947 4.093235 4.373690 4.055706 24 H 6.640259 5.381742 4.244523 4.771048 4.069886 25 H 8.636758 7.461021 6.109596 6.320931 5.767110 26 H 9.081458 8.139746 6.674290 6.462441 6.557672 27 H 7.700281 7.046715 5.664942 5.103199 5.978692 28 H 5.366614 4.793201 3.577362 2.974588 4.369215 29 C 1.503555 2.557517 3.208304 2.789465 4.287282 30 H 2.153105 3.289830 3.998236 3.586587 4.814500 31 H 2.158315 3.248462 3.929560 3.474694 5.188736 32 H 2.176028 2.755273 2.846092 2.104121 3.882972 33 H 1.090830 2.080694 3.512903 3.787605 4.431651 34 H 2.075252 1.092423 2.196373 3.086788 2.818649 6 7 8 9 10 6 H 0.000000 7 H 1.774882 0.000000 8 H 1.765801 1.770419 0.000000 9 Si 3.871132 3.046746 3.146650 0.000000 10 C 4.624139 3.876801 3.225547 1.894962 0.000000 11 H 5.646615 4.713491 4.238909 2.507440 1.096406 12 H 4.858949 4.492819 3.503141 2.500260 1.096374 13 H 4.324020 3.513665 2.697113 2.527145 1.096210 14 C 5.292411 4.748609 4.846135 1.892875 3.093338 15 H 6.222838 5.486835 5.591868 2.505166 3.281542 16 H 5.445665 4.938567 5.331301 2.516280 4.057702 17 H 5.447762 5.229805 5.013580 2.499693 3.326816 18 C 4.475303 3.010871 3.918824 1.896643 3.101400 19 C 5.001681 3.636996 4.894838 2.881008 4.412032 20 C 5.937623 4.433176 5.882720 4.195145 5.536533 21 C 6.380048 4.689292 6.068780 4.728059 5.671925 22 C 5.984922 4.223397 5.322402 4.210312 4.735875 23 C 5.055885 3.377772 4.206132 2.901912 3.356597 24 H 5.114967 3.535743 3.929164 3.031212 2.833931 25 H 6.649862 4.881323 5.847938 5.057333 5.265906 26 H 7.274214 5.587428 7.024368 5.815115 6.714708 27 H 6.574214 5.202692 6.737633 5.035091 6.511172 28 H 5.020437 3.972352 5.166917 2.995894 4.768756 29 C 4.107756 5.032707 4.958256 4.541108 5.795499 30 H 4.392066 5.586519 5.474795 5.523465 6.710509 31 H 5.130052 5.889778 5.833102 4.906639 6.176879 32 H 3.736373 4.435788 4.734545 4.181328 5.685799 33 H 4.352642 5.440746 4.620948 4.687184 5.224110 34 H 3.173745 3.824732 2.631267 3.112596 3.172105 11 12 13 14 15 11 H 0.000000 12 H 1.767321 0.000000 13 H 1.769636 1.767066 0.000000 14 C 3.322484 3.276810 4.062603 0.000000 15 H 3.137225 3.535366 4.310279 1.096269 0.000000 16 H 4.319854 4.302790 4.941524 1.096513 1.768401 17 H 3.666395 3.137386 4.325758 1.095856 1.774899 18 C 3.300001 4.053795 3.360798 3.089445 3.328622 19 C 4.589523 5.278391 4.742691 3.495999 3.755239 20 C 5.590233 6.488873 5.733340 4.820673 4.930963 21 C 5.603740 6.722331 5.673744 5.640082 5.630598 22 C 4.615876 5.825547 4.590782 5.408797 5.364808 23 C 3.339924 4.440123 3.276575 4.267242 4.306887 24 H 2.759332 3.918200 2.529802 4.543863 4.546907 25 H 5.053934 6.359322 4.966539 6.330295 6.218979 26 H 6.597905 7.777410 6.668917 6.679433 6.623790 27 H 6.578209 7.416687 6.760085 5.417564 5.542071 28 H 5.038464 5.474226 5.243581 3.147201 3.562407 29 C 6.668452 5.568523 6.267751 4.361905 5.430118 30 H 7.636032 6.447365 7.085470 5.456812 6.527547 31 H 6.938469 5.892805 6.800129 4.281908 5.267900 32 H 6.528929 5.668549 6.119922 4.139783 5.212061 33 H 6.145517 4.627644 5.641048 4.675192 5.638991 34 H 4.205164 2.672997 3.382069 3.887057 4.743117 16 17 18 19 20 16 H 0.000000 17 H 1.767311 0.000000 18 C 3.288172 4.044684 0.000000 19 C 3.236190 4.522333 1.408539 0.000000 20 C 4.510428 5.875036 2.447856 1.395156 0.000000 21 C 5.547422 6.694225 2.831600 2.417238 1.396446 22 C 5.587156 6.396344 2.446888 2.782421 2.412675 23 C 4.614979 5.178291 1.406884 2.403075 2.784099 24 H 5.106901 5.315725 2.163963 3.396886 3.871483 25 H 6.595213 7.284067 3.426563 3.869727 3.400024 26 H 6.534080 7.745477 3.918674 3.403612 2.158320 27 H 4.910878 6.454206 3.427967 2.154920 1.087319 28 H 2.580996 4.103718 2.167007 1.088710 2.140503 29 C 4.085946 3.966309 5.806857 5.861940 7.100913 30 H 5.165189 5.041220 6.731030 6.752176 7.928037 31 H 3.906200 3.771603 6.205193 6.174567 7.426866 32 H 3.699367 4.024482 5.144787 5.025559 6.187385 33 H 4.898738 3.938909 6.381004 6.883494 8.227144 34 H 4.476865 3.465786 4.820427 5.698007 7.003591 21 22 23 24 25 21 C 0.000000 22 C 1.395201 0.000000 23 C 2.418419 1.396762 0.000000 24 H 3.394402 2.142492 1.087583 0.000000 25 H 2.156173 1.087325 2.155654 2.460006 0.000000 26 H 1.087075 2.157569 3.404999 4.290369 2.487160 27 H 2.157332 3.399848 3.871400 4.958799 4.301158 28 H 3.393812 3.870901 3.398053 4.310617 4.958220 29 C 8.140819 8.117104 7.053091 7.350157 9.076069 30 H 8.961554 8.961781 7.934696 8.220498 9.902123 31 H 8.546495 8.585155 7.521953 7.855225 9.579848 32 H 7.271077 7.366786 6.415812 6.840102 8.354060 33 H 9.046991 8.690539 7.427471 7.405795 9.521567 34 H 7.534984 6.912885 5.584930 5.355359 7.610121 26 27 28 29 30 26 H 0.000000 27 H 2.487899 0.000000 28 H 4.289183 2.457792 0.000000 29 C 9.112462 7.403509 5.142101 0.000000 30 H 9.900330 8.181237 6.036400 1.098449 0.000000 31 H 9.516630 7.662616 5.348748 1.098966 1.760259 32 H 8.201852 6.426265 4.273951 1.093809 1.770895 33 H 10.094767 8.757362 6.394647 2.196944 2.525824 34 H 8.597492 7.756939 5.565794 3.502449 4.129877 31 32 33 34 31 H 0.000000 32 H 1.769996 0.000000 33 H 2.584305 3.111249 0.000000 34 H 4.124089 3.827579 2.331031 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0382506 0.3335448 0.3154618 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.4206411864 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000276 0.005856 -0.000236 Rot= 1.000000 -0.000223 -0.000009 0.000057 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) = -796.941239657 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 0.000166200 0.001721659 -0.000133163 2 6 -0.000101982 -0.006475793 -0.000030878 3 6 -0.000712194 0.007389264 0.000799565 4 1 0.000302265 -0.004689587 0.000028342 5 6 0.001009341 0.000227107 -0.001668860 6 1 -0.000016902 -0.000115831 0.000036717 7 1 0.000007205 0.000066194 -0.000060425 8 1 0.000010494 0.000311372 -0.000239894 9 14 -0.000717252 -0.000126045 0.001015673 10 6 0.000043334 0.000269363 0.000136649 11 1 -0.000093555 0.000000006 0.000052919 12 1 0.000000069 0.000010447 0.000004400 13 1 0.000023724 -0.000011016 -0.000004523 14 6 0.000024920 -0.000082793 -0.000091873 15 1 0.000027212 -0.000040181 0.000032830 16 1 0.000011502 0.000040920 -0.000036582 17 1 0.000032946 0.000005227 0.000004134 18 6 0.000024994 0.000070093 -0.000023564 19 6 0.000001342 -0.000019788 0.000046775 20 6 0.000014313 -0.000017297 -0.000000744 21 6 0.000003028 -0.000004469 0.000002422 22 6 -0.000004271 -0.000010771 -0.000003807 23 6 0.000009688 -0.000014465 0.000005231 24 1 -0.000009407 0.000009776 -0.000000931 25 1 -0.000002508 -0.000006279 0.000002756 26 1 -0.000001226 -0.000005411 0.000002797 27 1 0.000002952 -0.000006216 0.000005774 28 1 0.000019305 0.000012543 0.000002781 29 6 -0.000005480 0.000342802 0.000013870 30 1 -0.000069502 0.000012677 0.000045209 31 1 0.000045660 -0.000037038 -0.000053265 32 1 -0.000013929 -0.000045164 0.000020638 33 1 -0.000001372 0.000235484 -0.000011501 34 1 -0.000030917 0.000983209 0.000100530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007389264 RMS 0.001127598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740807 RMS 0.000411875 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 --- 0.00097 0.00156 0.00230 0.00381 0.00724 Eigenvalues --- 0.00832 0.01287 0.01483 0.01755 0.01976 Eigenvalues --- 0.02057 0.02070 0.02112 0.02141 0.02143 Eigenvalues --- 0.02145 0.02146 0.02742 0.03311 0.03805 Eigenvalues --- 0.04835 0.05060 0.05351 0.05447 0.05518 Eigenvalues --- 0.05593 0.05675 0.05755 0.05858 0.05873 Eigenvalues --- 0.07160 0.07258 0.12739 0.15197 0.15868 Eigenvalues --- 0.15893 0.15944 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16046 Eigenvalues --- 0.16074 0.16127 0.16971 0.17487 0.18036 Eigenvalues --- 0.18991 0.19817 0.19913 0.19985 0.21955 Eigenvalues --- 0.22000 0.22002 0.22205 0.23460 0.24699 Eigenvalues --- 0.28726 0.31762 0.32045 0.33798 0.33828 Eigenvalues --- 0.33966 0.34021 0.34077 0.34090 0.34091 Eigenvalues --- 0.34101 0.34107 0.34154 0.34188 0.34388 Eigenvalues --- 0.34547 0.34650 0.34734 0.34982 0.35091 Eigenvalues --- 0.35123 0.35126 0.35153 0.41319 0.41482 Eigenvalues --- 0.44815 0.45521 0.46265 0.46342 0.57023 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.71351765D-04 EMin= 9.72039204D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02590710 RMS(Int)= 0.00017831 Iteration 2 RMS(Cart)= 0.00037227 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003295 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53496 0.00011 0.00000 0.00018 0.00018 2.53514 R2 2.84131 -0.00006 0.00000 -0.00013 -0.00013 2.84117 R3 2.06137 0.00001 0.00000 0.00004 0.00004 2.06141 R4 2.84503 -0.00004 0.00000 0.00062 0.00062 2.84565 R5 2.06438 0.00003 0.00000 -0.00004 -0.00004 2.06434 R6 2.07672 -0.00001 0.00000 -0.00028 -0.00028 2.07645 R7 2.91925 -0.00151 0.00000 -0.00330 -0.00330 2.91595 R8 3.63809 0.00071 0.00000 0.00234 0.00234 3.64043 R9 2.07279 0.00007 0.00000 0.00005 0.00005 2.07284 R10 2.07051 -0.00003 0.00000 -0.00002 -0.00002 2.07049 R11 2.07363 -0.00015 0.00000 -0.00060 -0.00060 2.07303 R12 3.58096 0.00015 0.00000 0.00084 0.00084 3.58180 R13 3.57702 0.00000 0.00000 0.00022 0.00022 3.57724 R14 3.58414 0.00006 0.00000 -0.00023 -0.00023 3.58390 R15 2.07191 0.00003 0.00000 0.00009 0.00009 2.07200 R16 2.07185 0.00000 0.00000 -0.00001 -0.00001 2.07183 R17 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R18 2.07165 -0.00002 0.00000 0.00003 0.00003 2.07168 R19 2.07211 0.00003 0.00000 0.00006 0.00006 2.07217 R20 2.07087 -0.00002 0.00000 0.00000 0.00000 2.07086 R21 2.66175 0.00002 0.00000 0.00013 0.00013 2.66188 R22 2.65863 0.00001 0.00000 -0.00009 -0.00009 2.65854 R23 2.63646 0.00001 0.00000 -0.00005 -0.00005 2.63642 R24 2.05736 0.00000 0.00000 0.00007 0.00007 2.05743 R25 2.63890 -0.00001 0.00000 0.00001 0.00001 2.63891 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63655 0.00000 0.00000 -0.00001 -0.00001 2.63654 R28 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63950 0.00001 0.00000 0.00002 0.00002 2.63952 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05523 0.00000 0.00000 -0.00001 -0.00001 2.05523 R32 2.07577 -0.00003 0.00000 -0.00034 -0.00034 2.07543 R33 2.07675 0.00000 0.00000 0.00023 0.00023 2.07697 R34 2.06700 0.00000 0.00000 -0.00002 -0.00002 2.06698 A1 2.23316 0.00001 0.00000 0.00012 0.00010 2.23326 A2 2.04636 0.00000 0.00000 -0.00002 -0.00003 2.04633 A3 2.00366 -0.00001 0.00000 -0.00013 -0.00014 2.00352 A4 2.24672 0.00001 0.00000 -0.00021 -0.00030 2.24642 A5 2.03563 0.00012 0.00000 0.00118 0.00109 2.03671 A6 1.99840 -0.00005 0.00000 0.00069 0.00059 1.99899 A7 1.91117 0.00025 0.00000 0.00027 -0.00007 1.91110 A8 1.94963 -0.00066 0.00000 -0.00678 -0.00684 1.94279 A9 1.91583 0.00068 0.00000 0.00801 0.00798 1.92381 A10 1.92272 -0.00175 0.00000 -0.02222 -0.02226 1.90046 A11 1.79542 0.00156 0.00000 0.02311 0.02309 1.81851 A12 1.96281 0.00009 0.00000 -0.00025 -0.00019 1.96262 A13 1.93593 0.00026 0.00000 0.00109 0.00109 1.93701 A14 1.94623 -0.00005 0.00000 -0.00007 -0.00007 1.94616 A15 1.94230 -0.00054 0.00000 -0.00363 -0.00363 1.93866 A16 1.88663 -0.00002 0.00000 0.00118 0.00118 1.88781 A17 1.87055 0.00013 0.00000 0.00073 0.00073 1.87128 A18 1.87916 0.00025 0.00000 0.00085 0.00085 1.88000 A19 1.92740 0.00028 0.00000 -0.00127 -0.00127 1.92613 A20 1.90345 -0.00020 0.00000 0.00080 0.00080 1.90425 A21 1.89953 -0.00002 0.00000 0.00261 0.00261 1.90214 A22 1.91117 -0.00001 0.00000 -0.00079 -0.00079 1.91037 A23 1.91573 -0.00012 0.00000 0.00085 0.00085 1.91658 A24 1.90636 0.00006 0.00000 -0.00219 -0.00219 1.90417 A25 1.93864 0.00016 0.00000 0.00272 0.00272 1.94137 A26 1.92941 -0.00001 0.00000 -0.00188 -0.00188 1.92753 A27 1.96454 -0.00007 0.00000 -0.00003 -0.00003 1.96451 A28 1.87464 -0.00006 0.00000 -0.00075 -0.00075 1.87389 A29 1.87841 -0.00004 0.00000 -0.00021 -0.00022 1.87819 A30 1.87448 0.00002 0.00000 0.00008 0.00008 1.87456 A31 1.93829 -0.00008 0.00000 -0.00214 -0.00214 1.93615 A32 1.95251 0.00008 0.00000 0.00089 0.00089 1.95340 A33 1.93160 0.00002 0.00000 0.00124 0.00124 1.93285 A34 1.87630 -0.00001 0.00000 -0.00028 -0.00028 1.87601 A35 1.88718 0.00003 0.00000 -0.00011 -0.00011 1.88707 A36 1.87513 -0.00004 0.00000 0.00040 0.00040 1.87553 A37 2.10469 0.00007 0.00000 -0.00019 -0.00020 2.10449 A38 2.13295 -0.00004 0.00000 0.00012 0.00011 2.13306 A39 2.04548 -0.00003 0.00000 0.00011 0.00010 2.04559 A40 2.12296 0.00002 0.00000 -0.00003 -0.00003 2.12294 A41 2.09182 0.00001 0.00000 0.00010 0.00010 2.09192 A42 2.06839 -0.00003 0.00000 -0.00007 -0.00008 2.06832 A43 2.09388 0.00000 0.00000 -0.00008 -0.00008 2.09380 A44 2.09362 0.00000 0.00000 0.00013 0.00013 2.09375 A45 2.09568 0.00000 0.00000 -0.00005 -0.00005 2.09563 A46 2.08731 -0.00001 0.00000 0.00008 0.00008 2.08739 A47 2.09764 0.00000 0.00000 -0.00007 -0.00007 2.09757 A48 2.09824 0.00001 0.00000 -0.00001 -0.00001 2.09823 A49 2.09512 0.00001 0.00000 0.00003 0.00003 2.09515 A50 2.09561 -0.00001 0.00000 -0.00004 -0.00004 2.09556 A51 2.09245 0.00000 0.00000 0.00002 0.00002 2.09247 A52 2.12162 0.00001 0.00000 -0.00011 -0.00011 2.12151 A53 2.09080 -0.00001 0.00000 -0.00007 -0.00007 2.09074 A54 2.07076 0.00000 0.00000 0.00017 0.00017 2.07093 A55 1.93241 -0.00014 0.00000 -0.00105 -0.00105 1.93136 A56 1.93914 0.00014 0.00000 0.00107 0.00107 1.94021 A57 1.96985 -0.00003 0.00000 -0.00015 -0.00016 1.96969 A58 1.85813 -0.00001 0.00000 -0.00020 -0.00020 1.85793 A59 1.88080 0.00004 0.00000 -0.00008 -0.00008 1.88072 A60 1.87876 0.00000 0.00000 0.00042 0.00042 1.87918 D1 -0.03707 0.00061 0.00000 0.00760 0.00760 -0.02947 D2 -3.09899 -0.00071 0.00000 -0.01956 -0.01956 -3.11855 D3 3.10902 0.00077 0.00000 0.01765 0.01765 3.12667 D4 0.04710 -0.00056 0.00000 -0.00951 -0.00951 0.03759 D5 2.19239 0.00006 0.00000 0.00419 0.00419 2.19658 D6 -2.02985 0.00005 0.00000 0.00395 0.00395 -2.02591 D7 0.08238 0.00014 0.00000 0.00515 0.00515 0.08753 D8 -0.95360 -0.00009 0.00000 -0.00566 -0.00566 -0.95926 D9 1.10734 -0.00010 0.00000 -0.00590 -0.00590 1.10144 D10 -3.06361 -0.00002 0.00000 -0.00469 -0.00469 -3.06831 D11 0.08726 -0.00274 0.00000 0.00000 0.00000 0.08726 D12 -2.04753 -0.00025 0.00000 0.03255 0.03255 -2.01497 D13 2.04610 -0.00039 0.00000 0.03183 0.03184 2.07794 D14 -3.13260 -0.00143 0.00000 0.02669 0.02669 -3.10591 D15 1.01580 0.00106 0.00000 0.05924 0.05924 1.07504 D16 -1.17376 0.00092 0.00000 0.05852 0.05853 -1.11523 D17 1.06792 -0.00065 0.00000 -0.01154 -0.01149 1.05643 D18 -3.11151 -0.00054 0.00000 -0.00935 -0.00929 -3.12080 D19 -1.01290 -0.00063 0.00000 -0.01079 -0.01074 -1.02364 D20 -1.06024 0.00070 0.00000 0.00824 0.00817 -1.05206 D21 1.04352 0.00081 0.00000 0.01044 0.01037 1.05389 D22 -3.14105 0.00072 0.00000 0.00899 0.00892 -3.13213 D23 -3.05191 -0.00019 0.00000 -0.00635 -0.00634 -3.05825 D24 -0.94815 -0.00008 0.00000 -0.00416 -0.00414 -0.95230 D25 1.15046 -0.00016 0.00000 -0.00560 -0.00559 1.14487 D26 1.08267 -0.00056 0.00000 -0.01260 -0.01265 1.07003 D27 -1.01822 -0.00059 0.00000 -0.01134 -0.01139 -1.02960 D28 -3.09648 -0.00054 0.00000 -0.01068 -0.01073 -3.10721 D29 3.11576 0.00084 0.00000 0.00310 0.00315 3.11892 D30 1.01487 0.00080 0.00000 0.00436 0.00441 1.01928 D31 -1.06339 0.00085 0.00000 0.00502 0.00507 -1.05832 D32 -1.09932 -0.00027 0.00000 -0.00962 -0.00962 -1.10894 D33 3.08298 -0.00031 0.00000 -0.00836 -0.00836 3.07461 D34 1.00472 -0.00026 0.00000 -0.00771 -0.00771 0.99701 D35 3.10809 0.00005 0.00000 0.00599 0.00600 3.11409 D36 -1.09579 0.00007 0.00000 0.00559 0.00558 -1.09021 D37 1.00038 0.00004 0.00000 0.00435 0.00435 1.00473 D38 -1.07883 -0.00003 0.00000 0.00568 0.00568 -1.07315 D39 1.00047 -0.00001 0.00000 0.00527 0.00527 1.00574 D40 3.09664 -0.00004 0.00000 0.00404 0.00404 3.10068 D41 1.01377 -0.00003 0.00000 0.00303 0.00303 1.01680 D42 3.09307 -0.00001 0.00000 0.00262 0.00262 3.09569 D43 -1.09394 -0.00004 0.00000 0.00138 0.00138 -1.09256 D44 3.10542 0.00011 0.00000 -0.00179 -0.00179 3.10363 D45 -1.08127 0.00010 0.00000 -0.00301 -0.00301 -1.08429 D46 1.00917 0.00012 0.00000 -0.00107 -0.00107 1.00811 D47 0.99457 -0.00010 0.00000 -0.00023 -0.00023 0.99434 D48 3.09107 -0.00011 0.00000 -0.00146 -0.00146 3.08961 D49 -1.10167 -0.00010 0.00000 0.00049 0.00049 -1.10118 D50 -1.10377 0.00001 0.00000 0.00055 0.00055 -1.10322 D51 0.99273 0.00000 0.00000 -0.00068 -0.00068 0.99205 D52 3.08317 0.00001 0.00000 0.00127 0.00127 3.08444 D53 1.24459 -0.00016 0.00000 -0.01219 -0.01219 1.23240 D54 -1.88417 -0.00016 0.00000 -0.01474 -0.01474 -1.89891 D55 -2.92738 0.00010 0.00000 -0.01161 -0.01161 -2.93898 D56 0.22705 0.00010 0.00000 -0.01415 -0.01415 0.21289 D57 -0.83184 0.00006 0.00000 -0.01341 -0.01341 -0.84525 D58 2.32258 0.00006 0.00000 -0.01596 -0.01596 2.30663 D59 -3.12869 0.00001 0.00000 -0.00247 -0.00247 -3.13116 D60 0.01728 0.00001 0.00000 -0.00237 -0.00237 0.01491 D61 0.00069 0.00000 0.00000 -0.00005 -0.00005 0.00064 D62 -3.13652 0.00001 0.00000 0.00006 0.00006 -3.13647 D63 3.12951 -0.00001 0.00000 0.00247 0.00247 3.13198 D64 -0.01529 -0.00001 0.00000 0.00285 0.00285 -0.01245 D65 0.00033 0.00000 0.00000 0.00001 0.00001 0.00035 D66 3.13872 -0.00001 0.00000 0.00039 0.00039 3.13910 D67 -0.00115 0.00000 0.00000 -0.00002 -0.00002 -0.00117 D68 -3.13981 0.00000 0.00000 -0.00008 -0.00008 -3.13989 D69 3.13612 -0.00001 0.00000 -0.00012 -0.00012 3.13600 D70 -0.00254 0.00000 0.00000 -0.00018 -0.00018 -0.00272 D71 0.00056 0.00000 0.00000 0.00012 0.00012 0.00068 D72 -3.13947 0.00000 0.00000 0.00007 0.00007 -3.13940 D73 3.13922 0.00000 0.00000 0.00018 0.00018 3.13941 D74 -0.00082 0.00000 0.00000 0.00013 0.00013 -0.00068 D75 0.00044 0.00000 0.00000 -0.00015 -0.00015 0.00028 D76 -3.13948 0.00000 0.00000 -0.00013 -0.00013 -3.13961 D77 3.14048 0.00000 0.00000 -0.00010 -0.00010 3.14037 D78 0.00056 0.00000 0.00000 -0.00008 -0.00008 0.00048 D79 -0.00090 0.00000 0.00000 0.00009 0.00009 -0.00081 D80 -3.13932 0.00000 0.00000 -0.00028 -0.00028 -3.13960 D81 3.13902 0.00000 0.00000 0.00007 0.00007 3.13909 D82 0.00060 0.00000 0.00000 -0.00030 -0.00030 0.00030 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.106414 0.001800 NO RMS Displacement 0.025824 0.001200 NO Predicted change in Energy=-1.375543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041542 0.035340 -0.035854 2 6 0 0.012145 0.061381 1.305110 3 6 0 1.165355 0.033854 2.273068 4 1 0 2.112070 0.076548 1.716933 5 6 0 1.147242 -1.248772 3.130711 6 1 0 1.227783 -2.143404 2.501155 7 1 0 1.973060 -1.262276 3.850646 8 1 0 0.210564 -1.332475 3.695542 9 14 0 1.174166 1.635002 3.344227 10 6 0 -0.422088 1.758443 4.358769 11 1 0 -0.419979 2.651215 4.995296 12 1 0 -1.292364 1.831193 3.695937 13 1 0 -0.576121 0.888627 5.007901 14 6 0 1.316005 3.141032 2.206169 15 1 0 1.285005 4.072502 2.783442 16 1 0 2.253220 3.137186 1.636938 17 1 0 0.492450 3.160352 1.483478 18 6 0 2.672520 1.591795 4.506060 19 6 0 3.977429 1.746497 3.998659 20 6 0 5.095974 1.706093 4.831497 21 6 0 4.936326 1.509649 6.204813 22 6 0 3.654923 1.354049 6.734314 23 6 0 2.540850 1.394738 5.892793 24 1 0 1.552420 1.272777 6.329786 25 1 0 3.521684 1.202509 7.802747 26 1 0 5.805316 1.479603 6.857265 27 1 0 6.090941 1.830270 4.410925 28 1 0 4.129009 1.906216 2.932413 29 6 0 1.246930 0.006096 -0.933991 30 1 0 1.189571 -0.839849 -1.632048 31 1 0 1.305017 0.914523 -1.549929 32 1 0 2.186688 -0.080775 -0.381087 33 1 0 -0.916810 0.048988 -0.556745 34 1 0 -0.974255 0.057718 1.774520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341539 0.000000 3 C 2.567894 1.505853 0.000000 4 H 2.713125 2.139980 1.098808 0.000000 5 C 3.591469 2.517492 1.543052 2.164749 0.000000 6 H 3.548311 2.787360 2.190062 2.514986 1.096901 7 H 4.529840 3.475199 2.195698 2.522797 1.095658 8 H 3.977788 2.774233 2.191326 3.084796 1.096998 9 Si 3.907263 2.825699 1.926431 2.440601 2.891794 10 C 4.743074 3.520428 3.137569 4.028651 3.607530 11 H 5.689312 4.528957 4.095655 4.877279 4.598126 12 H 4.350937 3.248081 3.360858 4.311080 3.969552 13 H 5.152579 3.839408 3.353012 4.326236 3.326003 14 C 4.036860 3.463554 3.111547 3.203768 4.489280 15 H 5.078711 4.460351 4.072527 4.217716 5.334373 16 H 4.160673 3.820092 3.349445 3.064934 4.763525 17 H 3.503910 3.141040 3.294123 3.491062 4.752105 18 C 5.474813 4.434619 3.112070 3.223245 3.505265 19 C 5.890379 5.081171 3.717334 3.387413 4.211287 20 C 7.213169 6.402015 4.979127 4.610814 5.216933 21 C 8.067120 7.095923 5.644184 5.492838 5.605011 22 C 7.786571 6.664614 5.276702 5.402455 5.103832 23 C 6.575968 5.405462 4.104436 4.399919 4.069322 24 H 6.658481 5.393264 4.259308 4.798186 4.093465 25 H 8.655480 7.472504 6.123348 6.347593 5.785730 26 H 9.100663 8.148534 6.680890 6.483182 6.559641 27 H 7.719511 7.051724 5.662062 5.115129 5.963188 28 H 5.386852 4.795842 3.567033 2.982134 4.345597 29 C 1.503485 2.557601 3.208217 2.789414 4.255166 30 H 2.152153 3.290204 4.001734 3.592556 4.780469 31 H 2.159111 3.248172 3.925607 3.467841 5.158792 32 H 2.175849 2.755377 2.846190 2.105232 3.844137 33 H 1.090849 2.080773 3.513329 3.787412 4.420613 34 H 2.076005 1.092403 2.197055 3.086920 2.836709 6 7 8 9 10 6 H 0.000000 7 H 1.775655 0.000000 8 H 1.766041 1.770700 0.000000 9 Si 3.871692 3.047772 3.139724 0.000000 10 C 4.625712 3.888402 3.223956 1.895405 0.000000 11 H 5.650153 4.727819 4.237538 2.509983 1.096454 12 H 4.855519 4.500720 3.502511 2.499191 1.096366 13 H 4.327939 3.530431 2.697119 2.527527 1.096211 14 C 5.293397 4.746066 4.842777 1.892992 3.092928 15 H 6.222575 5.483812 5.585707 2.503631 3.278824 16 H 5.448212 4.932976 5.328053 2.517091 4.057901 17 H 5.450340 5.230232 5.015793 2.500763 3.327015 18 C 4.478684 3.010735 3.907623 1.896520 3.102590 19 C 4.993436 3.618303 4.874548 2.880798 4.414246 20 C 5.933971 4.418808 5.864343 4.194950 5.538521 21 C 6.388675 4.691120 6.058625 4.727845 5.672951 22 C 6.003567 4.241386 5.321199 4.210200 4.735902 23 C 5.074031 3.398892 4.206641 2.901851 3.356264 24 H 5.141409 3.570653 3.940451 3.031146 2.831865 25 H 6.675626 4.908411 5.853101 5.057301 5.265300 26 H 7.283933 5.589619 7.014665 5.814906 6.715712 27 H 6.564115 5.180221 6.715174 5.034943 6.513634 28 H 5.000252 3.940889 5.140593 2.995705 4.771668 29 C 4.052277 5.002878 4.929341 4.578404 5.819764 30 H 4.334061 5.554479 5.439150 5.557737 6.725954 31 H 5.076236 5.860968 5.810490 4.948634 6.213519 32 H 3.671683 4.398766 4.700076 4.224577 5.714426 33 H 4.330891 5.431009 4.611003 4.701617 5.227740 34 H 3.197172 3.839186 2.650803 3.093140 3.142562 11 12 13 14 15 11 H 0.000000 12 H 1.766869 0.000000 13 H 1.769536 1.767112 0.000000 14 C 3.321564 3.276991 4.062409 0.000000 15 H 3.133580 3.535384 4.306863 1.096285 0.000000 16 H 4.319806 4.303051 4.942122 1.096545 1.768255 17 H 3.663961 3.138025 4.327140 1.095854 1.774842 18 C 3.305340 4.053876 3.361541 3.087033 3.323631 19 C 4.598804 5.279160 4.742291 3.498704 3.759814 20 C 5.598734 6.489684 5.733413 4.820743 4.931319 21 C 5.608575 6.722680 5.674975 5.635361 5.621934 22 C 4.616455 5.825380 4.593349 5.400736 5.349383 23 C 3.339273 4.439616 3.279434 4.259223 4.291343 24 H 2.751602 3.916859 2.534884 4.533264 4.526204 25 H 5.051459 6.358945 4.970079 6.320172 6.199437 26 H 6.602568 7.777832 6.670243 6.674350 6.614557 27 H 6.588439 7.417843 6.759644 5.420246 5.547372 28 H 5.050130 5.475389 5.242270 3.156770 3.578177 29 C 6.703110 5.587059 6.277616 4.437702 5.509665 30 H 7.661584 6.456151 7.084788 5.531302 6.605819 31 H 6.987967 5.925013 6.822352 4.366432 5.362027 32 H 6.569929 5.690478 6.133029 4.222797 5.298771 33 H 6.151714 4.626294 5.637938 4.709553 5.673932 34 H 4.172151 2.634055 3.362093 3.865027 4.716001 16 17 18 19 20 16 H 0.000000 17 H 1.767596 0.000000 18 C 3.285712 4.043399 0.000000 19 C 3.237999 4.524400 1.408608 0.000000 20 C 4.509377 5.875077 2.447877 1.395132 0.000000 21 C 5.541968 6.690580 2.831489 2.417167 1.396450 22 C 5.579211 6.390246 2.446785 2.782415 2.412732 23 C 4.607727 5.172561 1.406839 2.403172 2.784232 24 H 5.098034 5.307841 2.163879 3.396944 3.871615 25 H 6.585527 7.276164 3.426480 3.869717 3.400046 26 H 6.528152 7.741385 3.918566 3.403532 2.158286 27 H 4.912345 6.456173 3.428050 2.154975 1.087319 28 H 2.590778 4.110576 2.167161 1.088746 2.140465 29 C 4.174448 4.045087 5.843022 5.900480 7.137646 30 H 5.256845 5.118016 6.766713 6.794571 7.969894 31 H 3.999430 3.860773 6.245300 6.214563 7.464619 32 H 3.798963 4.105112 5.188229 5.072263 6.231201 33 H 4.939464 3.978582 6.394962 6.898320 8.242131 34 H 4.463031 3.444164 4.807668 5.684887 6.993563 21 22 23 24 25 21 C 0.000000 22 C 1.395198 0.000000 23 C 2.418444 1.396773 0.000000 24 H 3.394488 2.142608 1.087580 0.000000 25 H 2.156140 1.087320 2.155670 2.460194 0.000000 26 H 1.087078 2.157561 3.405018 4.290470 2.487105 27 H 2.157306 3.399869 3.871534 4.958932 4.301119 28 H 3.393763 3.870930 3.398192 4.310708 4.958246 29 C 8.175258 8.149744 7.085727 7.379719 9.106948 30 H 8.998594 8.993729 7.965084 8.245341 9.931029 31 H 8.583508 8.622293 7.559894 7.891734 9.616085 32 H 7.311910 7.405631 6.454776 6.875333 8.390719 33 H 9.061534 8.704222 7.440631 7.417484 9.534776 34 H 7.527986 6.907193 5.577074 5.348916 7.606808 26 27 28 29 30 26 H 0.000000 27 H 2.487796 0.000000 28 H 4.289110 2.457833 0.000000 29 C 9.146244 7.440443 5.183235 0.000000 30 H 9.937474 8.226207 6.084034 1.098269 0.000000 31 H 9.552639 7.699054 5.389785 1.099088 1.760083 32 H 8.241540 6.469827 4.324353 1.093799 1.770689 33 H 10.109460 8.772644 6.409666 2.196799 2.526490 34 H 8.591777 7.746584 5.549862 3.503193 4.134305 31 32 33 34 31 H 0.000000 32 H 1.770354 0.000000 33 H 2.583038 3.111172 0.000000 34 H 4.120821 3.828496 2.331989 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0396560 0.3320545 0.3138972 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.6788493094 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.003052 0.002393 0.001021 Rot= 1.000000 0.000022 0.000209 -0.000040 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) = -796.941380989 A.U. after 10 cycles NFock= 10 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 0.000115641 0.002322352 0.000184894 2 6 -0.000213186 -0.003505542 -0.000159817 3 6 0.000281038 0.004687062 -0.000211059 4 1 0.000170800 -0.002146302 -0.000144018 5 6 -0.000046300 -0.000227449 0.000115988 6 1 -0.000004221 0.000040050 0.000018182 7 1 0.000003352 -0.000062636 0.000049924 8 1 -0.000101899 -0.000305930 0.000221717 9 14 -0.000141161 -0.000200159 0.000097840 10 6 0.000061734 0.000004733 -0.000036867 11 1 0.000117592 -0.000016137 -0.000057373 12 1 -0.000083007 0.000008144 0.000065176 13 1 0.000006988 -0.000026585 -0.000027300 14 6 -0.000045456 -0.000009234 -0.000016124 15 1 -0.000010262 0.000040222 -0.000038489 16 1 -0.000034641 -0.000060394 0.000003841 17 1 0.000015408 -0.000000296 -0.000045038 18 6 0.000015849 -0.000088432 -0.000027151 19 6 -0.000018972 -0.000000042 0.000000694 20 6 -0.000012405 -0.000011330 0.000009190 21 6 -0.000003793 -0.000016322 0.000024210 22 6 0.000008087 0.000010232 0.000012288 23 6 0.000016913 -0.000052076 -0.000020714 24 1 -0.000003213 0.000010006 0.000014581 25 1 -0.000004881 -0.000006912 0.000003643 26 1 -0.000005643 -0.000011748 0.000005461 27 1 -0.000005573 -0.000002978 -0.000003471 28 1 -0.000007983 -0.000014064 0.000009637 29 6 0.000040515 -0.000056363 0.000033063 30 1 0.000064840 -0.000068217 -0.000083709 31 1 -0.000096832 -0.000062048 0.000081124 32 1 -0.000000600 -0.000023987 0.000004692 33 1 -0.000012314 -0.000177908 -0.000006473 34 1 -0.000066419 0.000030290 -0.000078541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687062 RMS 0.000664185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510340 RMS 0.000207008 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= -1.41D-04 DEPred=-1.38D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6302D-01 Trust test= 1.03D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00156 0.00230 0.00387 0.00725 Eigenvalues --- 0.00833 0.01223 0.01483 0.01845 0.01975 Eigenvalues --- 0.02057 0.02070 0.02112 0.02141 0.02143 Eigenvalues --- 0.02145 0.02146 0.02635 0.03292 0.03694 Eigenvalues --- 0.04695 0.04953 0.05379 0.05460 0.05473 Eigenvalues --- 0.05629 0.05671 0.05756 0.05860 0.05875 Eigenvalues --- 0.07161 0.07263 0.12614 0.15174 0.15874 Eigenvalues --- 0.15894 0.15957 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16070 Eigenvalues --- 0.16084 0.16425 0.17132 0.17628 0.18081 Eigenvalues --- 0.19070 0.19817 0.19938 0.19985 0.21962 Eigenvalues --- 0.22001 0.22002 0.22210 0.23460 0.24699 Eigenvalues --- 0.29890 0.31770 0.32044 0.33809 0.33828 Eigenvalues --- 0.34002 0.34056 0.34080 0.34091 0.34093 Eigenvalues --- 0.34102 0.34108 0.34156 0.34198 0.34389 Eigenvalues --- 0.34546 0.34644 0.34734 0.34982 0.35091 Eigenvalues --- 0.35123 0.35126 0.35153 0.41320 0.41482 Eigenvalues --- 0.44816 0.45521 0.46265 0.46342 0.57079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.67099860D-05 EMin= 9.71554647D-04 Quartic linear search produced a step of 0.04340. Iteration 1 RMS(Cart)= 0.00899424 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 -0.00026 0.00001 -0.00043 -0.00042 2.53472 R2 2.84117 -0.00002 -0.00001 -0.00002 -0.00003 2.84115 R3 2.06141 0.00001 0.00000 0.00003 0.00003 2.06144 R4 2.84565 0.00011 0.00003 0.00033 0.00036 2.84601 R5 2.06434 0.00003 0.00000 0.00009 0.00009 2.06443 R6 2.07645 0.00014 -0.00001 0.00041 0.00040 2.07684 R7 2.91595 0.00070 -0.00014 0.00246 0.00232 2.91826 R8 3.64043 -0.00036 0.00010 -0.00206 -0.00196 3.63847 R9 2.07284 -0.00004 0.00000 -0.00011 -0.00011 2.07274 R10 2.07049 0.00004 0.00000 0.00014 0.00014 2.07063 R11 2.07303 0.00022 -0.00003 0.00068 0.00065 2.07368 R12 3.58180 -0.00012 0.00004 -0.00066 -0.00062 3.58117 R13 3.57724 0.00003 0.00001 0.00014 0.00015 3.57738 R14 3.58390 0.00000 -0.00001 -0.00002 -0.00003 3.58387 R15 2.07200 -0.00005 0.00000 -0.00014 -0.00013 2.07186 R16 2.07183 0.00003 0.00000 0.00009 0.00009 2.07192 R17 2.07154 0.00001 0.00000 0.00002 0.00002 2.07156 R18 2.07168 0.00001 0.00000 0.00004 0.00004 2.07172 R19 2.07217 -0.00003 0.00000 -0.00010 -0.00009 2.07208 R20 2.07086 0.00002 0.00000 0.00006 0.00006 2.07093 R21 2.66188 -0.00004 0.00001 -0.00007 -0.00007 2.66181 R22 2.65854 0.00001 0.00000 -0.00002 -0.00002 2.65852 R23 2.63642 0.00001 0.00000 -0.00001 -0.00001 2.63641 R24 2.05743 -0.00001 0.00000 -0.00001 0.00000 2.05743 R25 2.63891 0.00002 0.00000 0.00006 0.00006 2.63897 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63654 -0.00002 0.00000 -0.00006 -0.00006 2.63648 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63952 0.00000 0.00000 0.00002 0.00002 2.63954 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05523 0.00001 0.00000 0.00000 0.00000 2.05523 R32 2.07543 0.00010 -0.00001 0.00025 0.00024 2.07567 R33 2.07697 -0.00011 0.00001 -0.00025 -0.00024 2.07673 R34 2.06698 0.00000 0.00000 -0.00002 -0.00002 2.06696 A1 2.23326 -0.00006 0.00000 -0.00017 -0.00018 2.23308 A2 2.04633 0.00003 0.00000 0.00016 0.00015 2.04648 A3 2.00352 0.00003 -0.00001 0.00010 0.00009 2.00361 A4 2.24642 -0.00019 -0.00001 -0.00086 -0.00088 2.24554 A5 2.03671 0.00003 0.00005 -0.00019 -0.00015 2.03657 A6 1.99899 0.00019 0.00003 0.00106 0.00109 2.00008 A7 1.91110 0.00000 0.00000 -0.00008 -0.00011 1.91099 A8 1.94279 -0.00025 -0.00030 -0.00097 -0.00127 1.94152 A9 1.92381 0.00034 0.00035 0.00179 0.00214 1.92595 A10 1.90046 -0.00058 -0.00097 -0.00291 -0.00387 1.89658 A11 1.81851 0.00061 0.00100 0.00270 0.00370 1.82221 A12 1.96262 -0.00009 -0.00001 -0.00039 -0.00039 1.96223 A13 1.93701 -0.00011 0.00005 -0.00099 -0.00094 1.93607 A14 1.94616 0.00002 0.00000 0.00009 0.00008 1.94624 A15 1.93866 0.00047 -0.00016 0.00345 0.00329 1.94196 A16 1.88781 -0.00002 0.00005 -0.00086 -0.00081 1.88700 A17 1.87128 -0.00017 0.00003 -0.00100 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2.07087 A55 1.93136 0.00012 -0.00005 0.00061 0.00057 1.93192 A56 1.94021 -0.00015 0.00005 -0.00080 -0.00075 1.93945 A57 1.96969 0.00000 -0.00001 0.00004 0.00004 1.96973 A58 1.85793 0.00001 -0.00001 0.00000 -0.00001 1.85792 A59 1.88072 -0.00005 0.00000 -0.00023 -0.00024 1.88048 A60 1.87918 0.00007 0.00002 0.00039 0.00041 1.87959 D1 -0.02947 0.00040 0.00033 0.00339 0.00372 -0.02575 D2 -3.11855 -0.00030 -0.00085 0.00310 0.00225 -3.11630 D3 3.12667 0.00027 0.00077 -0.00451 -0.00375 3.12292 D4 0.03759 -0.00043 -0.00041 -0.00481 -0.00522 0.03237 D5 2.19658 -0.00006 0.00018 -0.00567 -0.00549 2.19109 D6 -2.02591 -0.00007 0.00017 -0.00579 -0.00562 -2.03153 D7 0.08753 -0.00009 0.00022 -0.00584 -0.00561 0.08192 D8 -0.95926 0.00007 -0.00025 0.00207 0.00183 -0.95744 D9 1.10144 0.00006 -0.00026 0.00195 0.00170 1.10314 D10 -3.06831 0.00004 -0.00020 0.00191 0.00170 -3.06660 D11 0.08726 -0.00151 0.00000 0.00000 0.00000 0.08726 D12 -2.01497 -0.00063 0.00141 0.00431 0.00572 -2.00926 D13 2.07794 -0.00059 0.00138 0.00419 0.00558 2.08352 D14 -3.10591 -0.00083 0.00116 0.00026 0.00142 -3.10448 D15 1.07504 0.00005 0.00257 0.00457 0.00714 1.08218 D16 -1.11523 0.00009 0.00254 0.00446 0.00700 -1.10823 D17 1.05643 -0.00020 -0.00050 0.00238 0.00189 1.05831 D18 -3.12080 -0.00029 -0.00040 0.00066 0.00026 -3.12054 D19 -1.02364 -0.00022 -0.00047 0.00202 0.00156 -1.02208 D20 -1.05206 0.00033 0.00035 0.00500 0.00535 -1.04671 D21 1.05389 0.00025 0.00045 0.00328 0.00373 1.05762 D22 -3.13213 0.00032 0.00039 0.00465 0.00503 -3.12710 D23 -3.05825 -0.00001 -0.00028 0.00371 0.00343 -3.05482 D24 -0.95230 -0.00010 -0.00018 0.00199 0.00181 -0.95049 D25 1.14487 -0.00002 -0.00024 0.00335 0.00311 1.14798 D26 1.07003 -0.00015 -0.00055 0.00717 0.00662 1.07665 D27 -1.02960 -0.00016 -0.00049 0.00634 0.00584 -1.02376 D28 -3.10721 -0.00023 -0.00047 0.00632 0.00585 -3.10136 D29 3.11892 0.00035 0.00014 0.00942 0.00956 3.12847 D30 1.01928 0.00033 0.00019 0.00858 0.00878 1.02806 D31 -1.05832 0.00026 0.00022 0.00856 0.00878 -1.04954 D32 -1.10894 -0.00002 -0.00042 0.00737 0.00696 -1.10198 D33 3.07461 -0.00004 -0.00036 0.00654 0.00618 3.08079 D34 0.99701 -0.00010 -0.00033 0.00652 0.00618 1.00319 D35 3.11409 -0.00003 0.00026 -0.00113 -0.00087 3.11322 D36 -1.09021 -0.00002 0.00024 -0.00090 -0.00066 -1.09087 D37 1.00473 0.00002 0.00019 -0.00029 -0.00010 1.00463 D38 -1.07315 -0.00010 0.00025 -0.00132 -0.00107 -1.07422 D39 1.00574 -0.00009 0.00023 -0.00109 -0.00086 1.00488 D40 3.10068 -0.00005 0.00018 -0.00047 -0.00030 3.10038 D41 1.01680 0.00004 0.00013 0.00033 0.00047 1.01727 D42 3.09569 0.00006 0.00011 0.00057 0.00068 3.09637 D43 -1.09256 0.00009 0.00006 0.00118 0.00124 -1.09132 D44 3.10363 0.00007 -0.00008 -0.00012 -0.00020 3.10343 D45 -1.08429 0.00009 -0.00013 0.00008 -0.00005 -1.08434 D46 1.00811 0.00004 -0.00005 -0.00078 -0.00083 1.00728 D47 0.99434 -0.00004 -0.00001 -0.00117 -0.00118 0.99316 D48 3.08961 -0.00002 -0.00006 -0.00097 -0.00103 3.08858 D49 -1.10118 -0.00007 0.00002 -0.00183 -0.00181 -1.10299 D50 -1.10322 -0.00003 0.00002 -0.00178 -0.00176 -1.10498 D51 0.99205 0.00000 -0.00003 -0.00158 -0.00161 0.99044 D52 3.08444 -0.00006 0.00006 -0.00244 -0.00239 3.08206 D53 1.23240 -0.00007 -0.00053 -0.00504 -0.00557 1.22683 D54 -1.89891 -0.00006 -0.00064 -0.00478 -0.00542 -1.90432 D55 -2.93898 0.00001 -0.00050 -0.00498 -0.00548 -2.94447 D56 0.21289 0.00002 -0.00061 -0.00472 -0.00533 0.20756 D57 -0.84525 0.00006 -0.00058 -0.00366 -0.00424 -0.84949 D58 2.30663 0.00006 -0.00069 -0.00340 -0.00409 2.30254 D59 -3.13116 0.00000 -0.00011 0.00000 -0.00011 -3.13128 D60 0.01491 0.00000 -0.00010 -0.00018 -0.00028 0.01463 D61 0.00064 0.00000 0.00000 -0.00025 -0.00025 0.00039 D62 -3.13647 -0.00001 0.00000 -0.00042 -0.00042 -3.13689 D63 3.13198 0.00000 0.00011 0.00015 0.00026 3.13224 D64 -0.01245 -0.00001 0.00012 -0.00021 -0.00008 -0.01253 D65 0.00035 0.00001 0.00000 0.00040 0.00040 0.00075 D66 3.13910 0.00000 0.00002 0.00005 0.00006 3.13917 D67 -0.00117 0.00000 0.00000 0.00005 0.00005 -0.00112 D68 -3.13989 0.00000 0.00000 0.00002 0.00001 -3.13988 D69 3.13600 0.00000 -0.00001 0.00022 0.00022 3.13622 D70 -0.00272 0.00000 -0.00001 0.00019 0.00018 -0.00254 D71 0.00068 0.00000 0.00001 0.00001 0.00001 0.00070 D72 -3.13940 0.00000 0.00000 -0.00002 -0.00001 -3.13942 D73 3.13941 0.00000 0.00001 0.00004 0.00005 3.13945 D74 -0.00068 0.00000 0.00001 0.00002 0.00002 -0.00066 D75 0.00028 0.00000 -0.00001 0.00014 0.00013 0.00042 D76 -3.13961 0.00000 -0.00001 -0.00002 -0.00003 -3.13964 D77 3.14037 0.00000 0.00000 0.00017 0.00016 3.14053 D78 0.00048 0.00000 0.00000 0.00000 0.00000 0.00047 D79 -0.00081 -0.00001 0.00000 -0.00036 -0.00035 -0.00116 D80 -3.13960 0.00000 -0.00001 0.00000 -0.00001 -3.13961 D81 3.13909 0.00000 0.00000 -0.00019 -0.00019 3.13890 D82 0.00030 0.00001 -0.00001 0.00016 0.00015 0.00045 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.032977 0.001800 NO RMS Displacement 0.008988 0.001200 NO Predicted change in Energy=-8.600590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049074 0.038292 -0.040156 2 6 0 0.013290 0.068494 1.300343 3 6 0 1.162717 0.040150 2.273059 4 1 0 2.111877 0.078136 1.720346 5 6 0 1.140068 -1.245284 3.128594 6 1 0 1.225138 -2.137911 2.496890 7 1 0 1.962394 -1.260605 3.852592 8 1 0 0.200928 -1.333718 3.689272 9 14 0 1.169936 1.637732 3.347687 10 6 0 -0.423327 1.755992 4.366920 11 1 0 -0.419493 2.647215 5.005484 12 1 0 -1.296510 1.829240 3.707898 13 1 0 -0.573537 0.884293 5.014438 14 6 0 1.306552 3.145888 2.211678 15 1 0 1.274483 4.076775 2.789876 16 1 0 2.242956 3.144189 1.641198 17 1 0 0.482209 3.164398 1.489815 18 6 0 2.671103 1.592558 4.505779 19 6 0 3.974973 1.743867 3.994797 20 6 0 5.095574 1.702103 4.824790 21 6 0 4.939149 1.507613 6.198788 22 6 0 3.658836 1.355307 6.731789 23 6 0 2.542699 1.397166 5.893043 24 1 0 1.555167 1.277765 6.332768 25 1 0 3.528023 1.205278 7.800737 26 1 0 5.809767 1.476506 6.849013 27 1 0 6.089673 1.823673 4.401422 28 1 0 4.124100 1.901803 2.927941 29 6 0 1.258764 -0.001954 -0.932035 30 1 0 1.202290 -0.852733 -1.624466 31 1 0 1.322468 0.901821 -1.554007 32 1 0 2.195468 -0.088051 -0.373870 33 1 0 -0.906730 0.049792 -0.565791 34 1 0 -0.975496 0.070856 1.764825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341316 0.000000 3 C 2.567327 1.506042 0.000000 4 H 2.712215 2.140226 1.099018 0.000000 5 C 3.588706 2.517567 1.544277 2.163104 0.000000 6 H 3.543386 2.787208 2.190421 2.510019 1.096845 7 H 4.527849 3.475556 2.196900 2.522112 1.095732 8 H 3.976695 2.776399 2.195042 3.085730 1.097345 9 Si 3.910501 2.827005 1.925395 2.442914 2.891483 10 C 4.753522 3.527347 3.137499 4.030734 3.603514 11 H 5.699519 4.534884 4.094670 4.878538 4.594181 12 H 4.366463 3.257625 3.362648 4.316692 3.965502 13 H 5.162585 3.847648 3.352956 4.325781 3.320836 14 C 4.038460 3.460261 3.109673 3.209526 4.488969 15 H 5.081343 4.458209 4.071109 4.223060 5.334521 16 H 4.157723 3.814117 3.346823 3.069873 4.764051 17 H 3.507272 3.136942 3.292035 3.497710 4.750124 18 C 5.473235 4.434136 3.109700 3.219448 3.506288 19 C 5.882390 5.075617 3.711579 3.379188 4.209753 20 C 7.204382 6.396875 4.974010 4.601878 5.216339 21 C 8.062020 7.094359 5.641475 5.485738 5.606920 22 C 7.786151 6.666821 5.276411 5.398037 5.107865 23 C 6.577808 5.408898 4.104891 4.397368 4.073340 24 H 6.664741 5.400465 4.262270 4.798278 4.099368 25 H 8.657052 7.476681 6.124330 6.344059 5.791072 26 H 9.094762 8.146741 6.678139 6.475574 6.561688 27 H 7.707402 7.044131 5.655598 5.104697 5.961307 28 H 5.374766 4.786320 3.558709 2.972051 4.341528 29 C 1.503469 2.557280 3.206810 2.787354 4.248372 30 H 2.152642 3.288903 3.998688 3.589099 4.769648 31 H 2.158463 3.248953 3.926122 3.467421 5.154617 32 H 2.175853 2.754886 2.844160 2.102462 3.836706 33 H 1.090865 2.080683 3.513086 3.786716 4.417588 34 H 2.075755 1.092449 2.197999 3.087702 2.840370 6 7 8 9 10 6 H 0.000000 7 H 1.775146 0.000000 8 H 1.765646 1.770531 0.000000 9 Si 3.870708 3.046846 3.144069 0.000000 10 C 4.623519 3.880213 3.224161 1.895075 0.000000 11 H 5.647591 4.719491 4.238533 2.508711 1.096384 12 H 4.854229 4.493165 3.499568 2.499957 1.096414 13 H 4.325159 3.518724 2.697302 2.526940 1.096222 14 C 5.292117 4.747621 4.844849 1.893070 3.093438 15 H 6.221784 5.485454 5.588817 2.504199 3.279582 16 H 5.446902 4.936718 5.330679 2.516523 4.057796 17 H 5.447993 5.230135 5.014956 2.501073 3.328864 18 C 4.476924 3.011554 3.915551 1.896502 3.101852 19 C 4.987336 3.619053 4.879374 2.880668 4.414030 20 C 5.928330 4.420364 5.870533 4.194831 5.538123 21 C 6.386531 4.693478 6.068078 4.727862 5.672176 22 C 6.004984 4.243899 5.333375 4.210288 4.734681 23 C 5.076081 3.400579 4.218795 2.901928 3.354865 24 H 5.146817 3.572174 3.954981 3.031285 2.829788 25 H 6.679146 4.911173 5.866874 5.057395 5.263797 26 H 7.281745 5.592190 7.024272 5.814921 6.714935 27 H 6.556302 5.181546 6.719643 5.034754 6.513443 28 H 4.990900 3.940657 5.141936 2.995497 4.771898 29 C 4.039922 4.997195 4.924338 4.583937 5.830843 30 H 4.317149 5.544572 5.428617 5.561094 6.733853 31 H 5.065492 5.858063 5.809257 4.958975 6.231756 32 H 3.658515 4.392287 4.694572 4.228478 5.721335 33 H 4.325612 5.428731 4.609401 4.706316 5.241797 34 H 3.202711 3.842233 2.657123 3.092480 3.148885 11 12 13 14 15 11 H 0.000000 12 H 1.766909 0.000000 13 H 1.769661 1.767105 0.000000 14 C 3.321635 3.278439 4.062635 0.000000 15 H 3.134026 3.536125 4.307643 1.096308 0.000000 16 H 4.319032 4.304434 4.941508 1.096495 1.768365 17 H 3.666125 3.141080 4.328562 1.095888 1.774905 18 C 3.303603 4.053959 3.359771 3.088322 3.326591 19 C 4.598789 5.279974 4.739987 3.502234 3.766555 20 C 5.598379 6.490173 5.730933 4.823853 4.937679 21 C 5.606935 6.722457 5.672823 5.637088 5.625927 22 C 4.613233 5.824429 4.591745 5.401002 5.350720 23 C 3.335411 4.438589 3.278096 4.258936 4.291657 24 H 2.745243 3.914860 2.534599 4.531564 4.523862 25 H 5.047327 6.357419 4.968832 6.319690 6.199409 26 H 6.600973 7.777544 6.668054 6.676126 6.618670 27 H 6.588806 7.418673 6.756966 5.424157 5.555142 28 H 5.051343 5.476916 5.239903 3.162176 3.587461 29 C 6.714818 5.604612 6.285166 4.449059 5.521675 30 H 7.670466 6.470787 7.088432 5.542187 6.617527 31 H 7.007692 5.950361 6.836637 4.383660 5.380702 32 H 6.577017 5.703574 6.135692 4.234807 5.310676 33 H 6.166288 4.645727 5.652112 4.711556 5.677568 34 H 4.177157 2.640171 3.373906 3.855288 4.707496 16 17 18 19 20 16 H 0.000000 17 H 1.767358 0.000000 18 C 3.285832 4.044500 0.000000 19 C 3.240403 4.526835 1.408572 0.000000 20 C 4.511352 5.877372 2.447821 1.395127 0.000000 21 C 5.542515 6.692061 2.831524 2.417236 1.396484 22 C 5.578434 6.390779 2.446839 2.782453 2.412701 23 C 4.606530 5.172731 1.406828 2.403112 2.784119 24 H 5.095824 5.307054 2.163862 3.396884 3.871504 25 H 6.584124 7.276186 3.426521 3.869758 3.400046 26 H 6.528755 7.742923 3.918600 3.403602 2.158343 27 H 4.915266 6.458998 3.427963 2.154918 1.087315 28 H 2.595753 4.114088 2.167119 1.088744 2.140485 29 C 4.181911 4.061303 5.840119 5.890616 7.125023 30 H 5.265257 5.133673 6.761417 6.782788 7.954731 31 H 4.010592 3.884603 6.246354 6.207579 7.454249 32 H 3.809216 4.121530 5.182823 5.060416 6.216215 33 H 4.936255 3.981889 6.395455 6.892015 8.235056 34 H 4.451864 3.430822 4.808960 5.681451 6.991583 21 22 23 24 25 21 C 0.000000 22 C 1.395166 0.000000 23 C 2.418399 1.396785 0.000000 24 H 3.394425 2.142581 1.087582 0.000000 25 H 2.156136 1.087323 2.155686 2.460152 0.000000 26 H 1.087076 2.157530 3.404982 4.290411 2.487106 27 H 2.157342 3.399845 3.871416 4.958816 4.301140 28 H 3.393837 3.870967 3.398134 4.310648 4.958286 29 C 8.165334 8.144734 7.084329 7.382608 9.103201 30 H 8.985469 8.985380 7.960633 8.245066 9.923654 31 H 8.576316 8.620828 7.562597 7.899158 9.616018 32 H 7.298888 7.396967 6.449856 6.874186 8.382876 33 H 9.058647 8.706517 7.445167 7.426909 9.539444 34 H 7.530427 6.913579 5.583814 5.359757 7.615828 26 27 28 29 30 26 H 0.000000 27 H 2.487885 0.000000 28 H 4.289190 2.457790 0.000000 29 C 9.134669 7.424040 5.170480 0.000000 30 H 9.922401 8.207375 6.070326 1.098396 0.000000 31 H 9.543420 7.683957 5.379309 1.098961 1.760075 32 H 8.226849 6.451585 4.310580 1.093790 1.770630 33 H 10.105749 8.761822 6.398857 2.196857 2.526521 34 H 8.594453 7.742134 5.541759 3.502895 4.133165 31 32 33 34 31 H 0.000000 32 H 1.770508 0.000000 33 H 2.582992 3.111185 0.000000 34 H 4.121381 3.828091 2.331725 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0369387 0.3325180 0.3139056 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.6661309850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001410 0.002916 -0.000478 Rot= 1.000000 -0.000118 -0.000068 -0.000001 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) = -796.941391488 A.U. after 10 cycles NFock= 10 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 0.000092373 0.001731938 -0.000012969 2 6 -0.000173637 -0.003208196 0.000018567 3 6 0.000146479 0.003630019 -0.000011147 4 1 0.000005851 -0.001799412 -0.000034552 5 6 -0.000102047 -0.000187624 0.000142344 6 1 -0.000007304 0.000021195 -0.000027875 7 1 0.000017205 0.000011356 0.000012342 8 1 0.000015515 -0.000007871 -0.000003965 9 14 0.000017852 -0.000105294 -0.000040846 10 6 -0.000019056 -0.000049308 -0.000043066 11 1 0.000060049 0.000014334 -0.000007201 12 1 -0.000032539 0.000013207 0.000048917 13 1 0.000010729 0.000001649 -0.000014304 14 6 -0.000050235 0.000038615 0.000065822 15 1 0.000004491 0.000033420 -0.000052470 16 1 0.000007386 -0.000037630 -0.000004202 17 1 0.000011546 -0.000024715 -0.000005199 18 6 0.000000147 -0.000048500 -0.000000990 19 6 0.000000102 0.000005098 0.000011057 20 6 0.000000633 -0.000015179 0.000011541 21 6 0.000003274 -0.000004715 -0.000001466 22 6 -0.000004004 -0.000015771 0.000003463 23 6 -0.000008106 -0.000003377 -0.000004256 24 1 -0.000000525 0.000004306 0.000005585 25 1 -0.000004740 -0.000009370 0.000000403 26 1 -0.000001416 -0.000008004 0.000001119 27 1 0.000000937 -0.000005024 0.000001226 28 1 -0.000002730 -0.000000991 0.000004996 29 6 0.000013656 0.000015128 -0.000011669 30 1 0.000006823 -0.000015269 -0.000011876 31 1 -0.000012345 -0.000011724 0.000012187 32 1 -0.000004426 0.000012944 -0.000018943 33 1 0.000005412 0.000028395 -0.000012258 34 1 0.000002654 -0.000003632 -0.000020312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630019 RMS 0.000541277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381117 RMS 0.000169281 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= -1.05D-05 DEPred=-8.60D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 8.4853D-01 1.0219D-01 Trust test= 1.22D+00 RLast= 3.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00098 0.00156 0.00231 0.00350 0.00722 Eigenvalues --- 0.00833 0.01234 0.01482 0.01882 0.01985 Eigenvalues --- 0.02057 0.02070 0.02112 0.02141 0.02143 Eigenvalues --- 0.02145 0.02146 0.02631 0.03277 0.03629 Eigenvalues --- 0.04462 0.04942 0.05380 0.05442 0.05462 Eigenvalues --- 0.05601 0.05684 0.05760 0.05859 0.05872 Eigenvalues --- 0.07160 0.07260 0.12169 0.15164 0.15774 Eigenvalues --- 0.15882 0.15931 0.15966 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16025 Eigenvalues --- 0.16081 0.16610 0.16941 0.17489 0.18108 Eigenvalues --- 0.18983 0.19820 0.19921 0.19986 0.21923 Eigenvalues --- 0.22001 0.22003 0.22475 0.23460 0.24696 Eigenvalues --- 0.28825 0.31736 0.32050 0.33828 0.33849 Eigenvalues --- 0.34013 0.34068 0.34085 0.34091 0.34098 Eigenvalues --- 0.34105 0.34150 0.34176 0.34271 0.34400 Eigenvalues --- 0.34565 0.34669 0.34735 0.34982 0.35091 Eigenvalues --- 0.35124 0.35126 0.35153 0.41320 0.41482 Eigenvalues --- 0.44816 0.45521 0.46267 0.46344 0.57213 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.92684994D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28387 -0.28387 Iteration 1 RMS(Cart)= 0.00554206 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53472 0.00001 -0.00012 0.00012 0.00000 2.53472 R2 2.84115 0.00002 -0.00001 0.00007 0.00006 2.84120 R3 2.06144 0.00000 0.00001 0.00000 0.00001 2.06144 R4 2.84601 0.00006 0.00010 0.00011 0.00021 2.84622 R5 2.06443 -0.00001 0.00002 -0.00004 -0.00001 2.06442 R6 2.07684 -0.00004 0.00011 -0.00020 -0.00009 2.07675 R7 2.91826 0.00021 0.00066 0.00023 0.00089 2.91915 R8 3.63847 -0.00017 -0.00056 -0.00063 -0.00119 3.63728 R9 2.07274 0.00000 -0.00003 0.00004 0.00001 2.07274 R10 2.07063 0.00002 0.00004 0.00008 0.00012 2.07075 R11 2.07368 -0.00002 0.00019 -0.00018 0.00001 2.07369 R12 3.58117 -0.00002 -0.00018 -0.00004 -0.00022 3.58095 R13 3.57738 0.00000 0.00004 -0.00003 0.00001 3.57740 R14 3.58387 0.00000 -0.00001 0.00006 0.00005 3.58391 R15 2.07186 0.00001 -0.00004 0.00005 0.00001 2.07187 R16 2.07192 0.00000 0.00003 -0.00002 0.00000 2.07192 R17 2.07156 -0.00001 0.00001 -0.00003 -0.00003 2.07153 R18 2.07172 0.00000 0.00001 -0.00002 -0.00001 2.07171 R19 2.07208 0.00001 -0.00003 0.00005 0.00002 2.07210 R20 2.07093 0.00000 0.00002 -0.00003 -0.00001 2.07092 R21 2.66181 -0.00001 -0.00002 -0.00001 -0.00003 2.66178 R22 2.65852 0.00000 -0.00001 0.00001 0.00001 2.65853 R23 2.63641 0.00000 0.00000 0.00001 0.00001 2.63642 R24 2.05743 0.00000 0.00000 -0.00001 -0.00001 2.05741 R25 2.63897 0.00000 0.00002 -0.00003 -0.00001 2.63896 R26 2.05473 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63648 0.00000 -0.00002 0.00002 0.00001 2.63649 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63954 0.00000 0.00001 -0.00001 0.00000 2.63954 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07567 0.00002 0.00007 0.00004 0.00011 2.07577 R33 2.07673 -0.00002 -0.00007 -0.00003 -0.00010 2.07663 R34 2.06696 -0.00001 0.00000 -0.00006 -0.00006 2.06690 A1 2.23308 0.00006 -0.00005 0.00037 0.00032 2.23340 A2 2.04648 -0.00002 0.00004 -0.00010 -0.00006 2.04642 A3 2.00361 -0.00004 0.00002 -0.00028 -0.00026 2.00335 A4 2.24554 0.00001 -0.00025 0.00023 -0.00002 2.24552 A5 2.03657 0.00001 -0.00004 -0.00010 -0.00014 2.03642 A6 2.00008 0.00001 0.00031 -0.00013 0.00018 2.00026 A7 1.91099 0.00001 -0.00003 0.00036 0.00033 1.91132 A8 1.94152 -0.00023 -0.00036 -0.00041 -0.00077 1.94075 A9 1.92595 0.00029 0.00061 0.00065 0.00126 1.92720 A10 1.89658 -0.00044 -0.00110 0.00002 -0.00108 1.89551 A11 1.82221 0.00047 0.00105 -0.00043 0.00062 1.82283 A12 1.96223 -0.00007 -0.00011 -0.00019 -0.00030 1.96193 A13 1.93607 -0.00005 -0.00027 -0.00012 -0.00039 1.93568 A14 1.94624 -0.00001 0.00002 -0.00010 -0.00008 1.94616 A15 1.94196 0.00003 0.00093 -0.00038 0.00055 1.94251 A16 1.88700 0.00003 -0.00023 0.00024 0.00001 1.88700 A17 1.87031 0.00001 -0.00027 0.00022 -0.00006 1.87026 A18 1.87922 0.00000 -0.00022 0.00018 -0.00004 1.87918 A19 1.92710 0.00006 0.00027 0.00056 0.00083 1.92793 A20 1.90326 -0.00005 -0.00028 -0.00041 -0.00069 1.90257 A21 1.90078 -0.00003 -0.00039 -0.00060 -0.00099 1.89979 A22 1.91103 0.00001 0.00019 0.00030 0.00049 1.91152 A23 1.91617 -0.00005 -0.00012 -0.00054 -0.00065 1.91551 A24 1.90529 0.00007 0.00032 0.00069 0.00101 1.90631 A25 1.94017 -0.00010 -0.00034 -0.00079 -0.00113 1.93905 A26 1.92886 0.00011 0.00038 0.00092 0.00130 1.93015 A27 1.96413 -0.00002 -0.00011 -0.00020 -0.00031 1.96381 A28 1.87398 0.00000 0.00003 0.00009 0.00012 1.87410 A29 1.87846 0.00004 0.00008 -0.00002 0.00006 1.87852 A30 1.87448 -0.00003 -0.00002 0.00002 -0.00001 1.87447 A31 1.93677 0.00011 0.00018 0.00110 0.00128 1.93806 A32 1.95261 -0.00006 -0.00022 -0.00048 -0.00070 1.95191 A33 1.93312 -0.00004 0.00008 -0.00053 -0.00046 1.93267 A34 1.87621 -0.00001 0.00006 0.00009 0.00015 1.87636 A35 1.88710 -0.00002 0.00001 0.00007 0.00008 1.88718 A36 1.87518 0.00002 -0.00010 -0.00026 -0.00036 1.87482 A37 2.10439 0.00002 -0.00003 0.00017 0.00014 2.10453 A38 2.13319 -0.00002 0.00004 -0.00015 -0.00011 2.13308 A39 2.04556 0.00000 -0.00001 -0.00003 -0.00004 2.04552 A40 2.12291 0.00000 -0.00001 0.00003 0.00002 2.12293 A41 2.09191 0.00000 0.00000 -0.00003 -0.00003 2.09188 A42 2.06836 0.00000 0.00001 0.00000 0.00001 2.06837 A43 2.09387 0.00000 0.00002 0.00000 0.00002 2.09388 A44 2.09367 0.00000 -0.00002 -0.00001 -0.00003 2.09364 A45 2.09565 0.00000 0.00000 0.00001 0.00002 2.09566 A46 2.08734 0.00000 -0.00001 -0.00001 -0.00003 2.08731 A47 2.09762 0.00000 0.00001 -0.00001 0.00000 2.09762 A48 2.09823 0.00000 0.00000 0.00002 0.00002 2.09825 A49 2.09511 0.00000 -0.00001 0.00001 0.00000 2.09510 A50 2.09560 0.00000 0.00001 0.00002 0.00003 2.09563 A51 2.09248 0.00000 0.00000 -0.00002 -0.00002 2.09245 A52 2.12159 0.00000 0.00002 0.00001 0.00003 2.12162 A53 2.09072 0.00000 0.00000 0.00003 0.00002 2.09074 A54 2.07087 -0.00001 -0.00002 -0.00004 -0.00005 2.07082 A55 1.93192 0.00001 0.00016 -0.00009 0.00007 1.93199 A56 1.93945 -0.00002 -0.00021 -0.00003 -0.00024 1.93921 A57 1.96973 0.00002 0.00001 0.00019 0.00020 1.96993 A58 1.85792 0.00000 0.00000 -0.00001 -0.00001 1.85790 A59 1.88048 -0.00001 -0.00007 0.00001 -0.00006 1.88042 A60 1.87959 0.00000 0.00012 -0.00008 0.00004 1.87962 D1 -0.02575 0.00034 0.00106 -0.00045 0.00060 -0.02515 D2 -3.11630 -0.00034 0.00064 -0.00058 0.00006 -3.11624 D3 3.12292 0.00035 -0.00106 0.00126 0.00019 3.12311 D4 0.03237 -0.00034 -0.00148 0.00113 -0.00035 0.03202 D5 2.19109 0.00000 -0.00156 -0.00027 -0.00183 2.18926 D6 -2.03153 -0.00001 -0.00160 -0.00036 -0.00195 -2.03348 D7 0.08192 -0.00001 -0.00159 -0.00034 -0.00194 0.07998 D8 -0.95744 0.00000 0.00052 -0.00194 -0.00142 -0.95886 D9 1.10314 -0.00001 0.00048 -0.00203 -0.00155 1.10159 D10 -3.06660 -0.00001 0.00048 -0.00202 -0.00153 -3.06814 D11 0.08726 -0.00138 0.00000 0.00000 0.00000 0.08726 D12 -2.00926 -0.00069 0.00162 -0.00001 0.00162 -2.00764 D13 2.08352 -0.00065 0.00158 0.00005 0.00164 2.08516 D14 -3.10448 -0.00071 0.00040 0.00012 0.00053 -3.10396 D15 1.08218 -0.00002 0.00203 0.00012 0.00215 1.08433 D16 -1.10823 0.00002 0.00199 0.00018 0.00216 -1.10606 D17 1.05831 -0.00019 0.00054 -0.00101 -0.00048 1.05784 D18 -3.12054 -0.00020 0.00007 -0.00086 -0.00079 -3.12133 D19 -1.02208 -0.00019 0.00044 -0.00096 -0.00051 -1.02259 D20 -1.04671 0.00023 0.00152 -0.00122 0.00030 -1.04641 D21 1.05762 0.00022 0.00106 -0.00107 -0.00001 1.05761 D22 -3.12710 0.00023 0.00143 -0.00116 0.00026 -3.12684 D23 -3.05482 -0.00003 0.00097 -0.00061 0.00037 -3.05445 D24 -0.95049 -0.00004 0.00051 -0.00045 0.00006 -0.95043 D25 1.14798 -0.00003 0.00088 -0.00055 0.00033 1.14831 D26 1.07665 -0.00015 0.00188 0.00349 0.00537 1.08202 D27 -1.02376 -0.00016 0.00166 0.00304 0.00469 -1.01907 D28 -3.10136 -0.00019 0.00166 0.00279 0.00445 -3.09691 D29 3.12847 0.00026 0.00271 0.00399 0.00671 3.13518 D30 1.02806 0.00025 0.00249 0.00354 0.00603 1.03409 D31 -1.04954 0.00021 0.00249 0.00330 0.00579 -1.04375 D32 -1.10198 -0.00002 0.00197 0.00367 0.00564 -1.09634 D33 3.08079 -0.00003 0.00175 0.00321 0.00497 3.08575 D34 1.00319 -0.00006 0.00175 0.00297 0.00472 1.00792 D35 3.11322 -0.00002 -0.00025 -0.00221 -0.00245 3.11076 D36 -1.09087 -0.00002 -0.00019 -0.00200 -0.00219 -1.09306 D37 1.00463 0.00001 -0.00003 -0.00148 -0.00151 1.00313 D38 -1.07422 -0.00005 -0.00030 -0.00218 -0.00248 -1.07670 D39 1.00488 -0.00004 -0.00024 -0.00197 -0.00222 1.00267 D40 3.10038 -0.00001 -0.00008 -0.00145 -0.00153 3.09885 D41 1.01727 0.00001 0.00013 -0.00147 -0.00134 1.01593 D42 3.09637 0.00002 0.00019 -0.00127 -0.00107 3.09529 D43 -1.09132 0.00005 0.00035 -0.00074 -0.00039 -1.09171 D44 3.10343 0.00002 -0.00006 0.00128 0.00122 3.10465 D45 -1.08434 0.00004 -0.00001 0.00183 0.00181 -1.08253 D46 1.00728 0.00000 -0.00024 0.00081 0.00058 1.00785 D47 0.99316 -0.00002 -0.00033 0.00067 0.00033 0.99349 D48 3.08858 0.00000 -0.00029 0.00122 0.00092 3.08950 D49 -1.10299 -0.00004 -0.00051 0.00020 -0.00031 -1.10331 D50 -1.10498 -0.00001 -0.00050 0.00071 0.00021 -1.10476 D51 0.99044 0.00002 -0.00046 0.00126 0.00081 0.99125 D52 3.08206 -0.00003 -0.00068 0.00025 -0.00043 3.08163 D53 1.22683 -0.00002 -0.00158 0.00224 0.00066 1.22750 D54 -1.90432 -0.00001 -0.00154 0.00278 0.00124 -1.90308 D55 -2.94447 0.00000 -0.00156 0.00222 0.00067 -2.94380 D56 0.20756 0.00000 -0.00151 0.00275 0.00124 0.20880 D57 -0.84949 0.00002 -0.00120 0.00269 0.00149 -0.84800 D58 2.30254 0.00003 -0.00116 0.00323 0.00206 2.30460 D59 -3.13128 0.00001 -0.00003 0.00083 0.00080 -3.13047 D60 0.01463 0.00001 -0.00008 0.00074 0.00067 0.01530 D61 0.00039 0.00000 -0.00007 0.00033 0.00025 0.00064 D62 -3.13689 0.00000 -0.00012 0.00024 0.00012 -3.13677 D63 3.13224 -0.00001 0.00007 -0.00101 -0.00093 3.13131 D64 -0.01253 -0.00001 -0.00002 -0.00073 -0.00075 -0.01328 D65 0.00075 -0.00001 0.00011 -0.00049 -0.00038 0.00037 D66 3.13917 0.00000 0.00002 -0.00021 -0.00019 3.13897 D67 -0.00112 0.00000 0.00001 -0.00006 -0.00004 -0.00116 D68 -3.13988 0.00000 0.00000 -0.00003 -0.00003 -3.13990 D69 3.13622 0.00000 0.00006 0.00003 0.00009 3.13631 D70 -0.00254 0.00000 0.00005 0.00006 0.00011 -0.00244 D71 0.00070 0.00000 0.00000 -0.00006 -0.00006 0.00064 D72 -3.13942 0.00000 0.00000 -0.00002 -0.00003 -3.13945 D73 3.13945 0.00000 0.00001 -0.00009 -0.00007 3.13938 D74 -0.00066 0.00000 0.00001 -0.00005 -0.00004 -0.00070 D75 0.00042 0.00000 0.00004 -0.00010 -0.00006 0.00035 D76 -3.13964 0.00000 -0.00001 0.00000 -0.00001 -3.13965 D77 3.14053 0.00000 0.00005 -0.00014 -0.00009 3.14044 D78 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D79 -0.00116 0.00000 -0.00010 0.00039 0.00029 -0.00087 D80 -3.13961 0.00000 0.00000 0.00011 0.00011 -3.13950 D81 3.13890 0.00000 -0.00005 0.00029 0.00023 3.13914 D82 0.00045 0.00000 0.00004 0.00001 0.00005 0.00050 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.019997 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-1.479844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054552 0.038757 -0.042490 2 6 0 0.014490 0.071199 1.297834 3 6 0 1.160823 0.042519 2.274357 4 1 0 2.111954 0.078016 1.724971 5 6 0 1.133615 -1.243319 3.130002 6 1 0 1.219471 -2.135787 2.498173 7 1 0 1.953851 -1.259906 3.856432 8 1 0 0.192761 -1.330966 3.687934 9 14 0 1.167491 1.639181 3.349228 10 6 0 -0.423538 1.755949 4.371901 11 1 0 -0.416926 2.646153 5.011870 12 1 0 -1.298909 1.830698 3.715957 13 1 0 -0.571994 0.883280 5.018491 14 6 0 1.300994 3.147138 2.212575 15 1 0 1.269970 4.078878 2.789442 16 1 0 2.236072 3.144702 1.639906 17 1 0 0.475229 3.164390 1.492317 18 6 0 2.670401 1.593461 4.505076 19 6 0 3.973471 1.746465 3.992603 20 6 0 5.095275 1.703376 4.820911 21 6 0 4.940911 1.505857 6.194706 22 6 0 3.661409 1.351934 6.729197 23 6 0 2.544063 1.395285 5.892138 24 1 0 1.557216 1.274671 6.333072 25 1 0 3.532143 1.199533 7.797998 26 1 0 5.812475 1.473688 6.843606 27 1 0 6.088706 1.826294 4.396360 28 1 0 4.121003 1.906678 2.925874 29 6 0 1.266773 -0.005670 -0.930782 30 1 0 1.211331 -0.858528 -1.620822 31 1 0 1.333050 0.896102 -1.555289 32 1 0 2.201861 -0.091054 -0.369867 33 1 0 -0.899561 0.051182 -0.571175 34 1 0 -0.975847 0.076487 1.758955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341316 0.000000 3 C 2.567417 1.506154 0.000000 4 H 2.712630 2.140525 1.098970 0.000000 5 C 3.587869 2.517387 1.544749 2.162680 0.000000 6 H 3.541278 2.786320 2.190560 2.509042 1.096849 7 H 4.527190 3.475540 2.197308 2.521538 1.095793 8 H 3.976344 2.776765 2.195861 3.085734 1.097350 9 Si 3.912000 2.827755 1.924765 2.442838 2.891024 10 C 4.760690 3.532724 3.137791 4.031181 3.600368 11 H 5.706782 4.539887 4.094164 4.877937 4.590599 12 H 4.378223 3.266217 3.365423 4.320868 3.963597 13 H 5.169073 3.853145 3.352581 4.324268 3.316311 14 C 4.037446 3.457347 3.108395 3.211685 4.488408 15 H 5.081305 4.456750 4.070555 4.224800 5.334825 16 H 4.151672 3.807737 3.343983 3.070375 4.763457 17 H 3.507447 3.133359 3.290548 3.501243 4.747988 18 C 5.471757 4.433683 3.108111 3.215186 3.507116 19 C 5.878450 5.073640 3.710362 3.375074 4.212799 20 C 7.199480 6.394564 4.972252 4.596395 5.218902 21 C 8.058009 7.092758 5.639110 5.479075 5.607663 22 C 7.783932 6.666333 5.273812 5.391285 5.106789 23 C 6.577055 5.409212 4.102641 4.391719 4.071977 24 H 6.665829 5.402033 4.260104 4.793152 4.096263 25 H 8.655305 7.476574 6.121475 6.336908 5.788839 26 H 9.090161 8.144887 6.675638 6.468553 6.562371 27 H 7.701279 7.041117 5.654094 5.099741 5.964824 28 H 5.369947 4.783612 3.558402 2.970261 4.346106 29 C 1.503501 2.557508 3.207252 2.788253 4.247290 30 H 2.152763 3.288674 3.998357 3.589230 4.767015 31 H 2.158277 3.249520 3.927398 3.469303 5.154498 32 H 2.175996 2.755385 2.844912 2.103572 3.836398 33 H 1.090869 2.080646 3.513163 3.787114 4.416814 34 H 2.075657 1.092442 2.198216 3.087988 2.841037 6 7 8 9 10 6 H 0.000000 7 H 1.775204 0.000000 8 H 1.765617 1.770559 0.000000 9 Si 3.870062 3.046362 3.144296 0.000000 10 C 4.621249 3.874670 3.221285 1.894959 0.000000 11 H 5.644769 4.713058 4.235800 2.507738 1.096388 12 H 4.853683 4.489099 3.495995 2.500860 1.096414 13 H 4.321587 3.510487 2.694089 2.526585 1.096207 14 C 5.291267 4.748739 4.843375 1.893076 3.093883 15 H 6.221692 5.487146 5.588746 2.505192 3.281486 16 H 5.445517 4.938947 5.329272 2.515996 4.057826 17 H 5.445872 5.229700 5.010863 2.500722 3.329188 18 C 4.476623 3.012621 3.919017 1.896526 3.101064 19 C 4.988959 3.624317 4.884380 2.880792 4.413348 20 C 5.929261 4.424907 5.875841 4.194932 5.537298 21 C 6.385534 4.694625 6.072594 4.727919 5.671197 22 C 6.002401 4.241491 5.336549 4.210264 4.733589 23 C 5.073659 3.397424 4.221325 2.901866 3.353783 24 H 5.143126 3.565830 3.955734 3.031184 2.828640 25 H 6.675400 4.906709 5.869202 5.057314 5.262619 26 H 7.280576 5.593275 7.028907 5.814975 6.713930 27 H 6.558251 5.187792 6.725499 5.034864 6.512671 28 H 4.994331 3.948384 5.147248 2.995666 4.771433 29 C 4.037000 4.996258 4.923662 4.586270 5.837713 30 H 4.312491 5.541909 5.426193 5.562542 6.739512 31 H 5.063181 5.858369 5.809602 4.963251 6.241516 32 H 3.656730 4.391962 4.694637 4.230284 5.726125 33 H 4.323659 5.428132 4.609069 4.707867 5.250413 34 H 3.203127 3.842979 2.658483 3.092714 3.154857 11 12 13 14 15 11 H 0.000000 12 H 1.766990 0.000000 13 H 1.769692 1.767089 0.000000 14 C 3.322393 3.279127 4.062795 0.000000 15 H 3.136480 3.537215 4.309680 1.096302 0.000000 16 H 4.319386 4.304960 4.941062 1.096506 1.768466 17 H 3.667665 3.141795 4.328284 1.095883 1.774947 18 C 3.300998 4.053938 3.358731 3.089457 3.328949 19 C 4.596078 5.280305 4.739070 3.503215 3.767846 20 C 5.595503 6.490202 5.729705 4.825394 4.939922 21 C 5.604087 6.721984 5.671261 5.639163 5.629571 22 C 4.610534 5.823537 4.589972 5.403164 5.355079 23 C 3.332717 4.437768 3.276465 4.260680 4.295545 24 H 2.742949 3.913554 2.532754 4.533241 4.528068 25 H 5.044836 6.356139 4.966852 6.322037 6.204328 26 H 6.598134 7.776981 6.666413 6.678349 6.622508 27 H 6.585915 7.418884 6.755831 5.425471 5.556666 28 H 5.048862 5.477723 5.239333 3.162275 3.586845 29 C 6.721764 5.616685 6.290083 4.452197 5.524818 30 H 7.676367 6.481855 7.091870 5.545117 6.620563 31 H 7.018025 5.965460 6.844263 4.389190 5.386161 32 H 6.581295 5.713360 6.138241 4.238685 5.313943 33 H 6.175533 4.658933 5.660747 4.709209 5.676527 34 H 4.182945 2.647920 3.382098 3.849503 4.703694 16 17 18 19 20 16 H 0.000000 17 H 1.767127 0.000000 18 C 3.286972 4.045160 0.000000 19 C 3.241728 4.527653 1.408556 0.000000 20 C 4.513452 5.878684 2.447825 1.395133 0.000000 21 C 5.545103 6.693692 2.831561 2.417248 1.396479 22 C 5.580903 6.392312 2.446864 2.782442 2.412682 23 C 4.608339 5.173803 1.406832 2.403074 2.784084 24 H 5.097417 5.307979 2.163880 3.396862 3.871470 25 H 6.586773 7.277844 3.426532 3.869746 3.400042 26 H 6.531572 7.744738 3.918635 3.403610 2.158339 27 H 4.917217 6.460271 3.427950 2.154905 1.087318 28 H 2.596031 4.114437 2.167079 1.088736 2.140492 29 C 4.180050 4.067828 5.837460 5.885228 7.117600 30 H 5.263867 5.139781 6.757793 6.776869 7.946339 31 H 4.010102 3.894725 6.245225 6.202745 7.447278 32 H 3.809262 4.128789 5.179015 5.054328 6.207738 33 H 4.928584 3.979964 6.394653 6.888287 8.230577 34 H 4.443483 3.422260 4.810147 5.681000 6.991485 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418399 1.396785 0.000000 24 H 3.394405 2.142548 1.087584 0.000000 25 H 2.156155 1.087324 2.155673 2.460080 0.000000 26 H 1.087074 2.157545 3.404990 4.290395 2.487155 27 H 2.157351 3.399841 3.871384 4.958785 4.301161 28 H 3.393844 3.870948 3.398085 4.310619 4.958267 29 C 8.158222 8.139572 7.081411 7.381544 9.098133 30 H 8.976780 8.978410 7.956156 8.242245 9.916449 31 H 8.570349 8.617525 7.561739 7.900620 9.613119 32 H 7.290140 7.389804 6.445077 6.870965 8.375518 33 H 9.055625 8.705736 7.445776 7.429758 9.539486 34 H 7.531734 6.916228 5.586788 5.364196 7.619269 26 27 28 29 30 26 H 0.000000 27 H 2.487901 0.000000 28 H 4.289194 2.457773 0.000000 29 C 9.126500 7.415226 5.165026 0.000000 30 H 9.912432 8.197777 6.065064 1.098452 0.000000 31 H 9.536262 7.674871 5.373524 1.098906 1.760067 32 H 8.217004 6.442105 4.305339 1.093757 1.770608 33 H 10.102175 8.755759 6.393612 2.196714 2.526894 34 H 8.595764 7.741166 5.539782 3.502967 4.132904 31 32 33 34 31 H 0.000000 32 H 1.770461 0.000000 33 H 2.582039 3.111201 0.000000 34 H 4.121528 3.828548 2.331516 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0349943 0.3328175 0.3140030 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.6773777423 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000617 0.000997 -0.000369 Rot= 1.000000 -0.000062 -0.000047 -0.000046 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) = -796.941393228 A.U. after 8 cycles NFock= 8 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 0.000090438 0.001681740 -0.000024253 2 6 -0.000111960 -0.003089007 0.000012933 3 6 0.000026010 0.003172997 0.000025759 4 1 0.000003144 -0.001717448 -0.000078939 5 6 -0.000048789 -0.000104446 0.000094906 6 1 0.000000803 0.000023240 -0.000010695 7 1 -0.000001774 0.000013312 -0.000009933 8 1 0.000014688 0.000036522 -0.000035158 9 14 0.000047770 -0.000015034 -0.000039063 10 6 -0.000031465 -0.000035200 -0.000022591 11 1 0.000011709 0.000012020 0.000007871 12 1 -0.000002942 0.000010673 0.000016425 13 1 0.000004289 0.000008332 0.000001483 14 6 -0.000012719 0.000037324 0.000067270 15 1 0.000007179 0.000007420 -0.000030588 16 1 0.000013892 -0.000010204 -0.000005043 17 1 0.000000594 -0.000018422 -0.000001190 18 6 -0.000000932 0.000000615 0.000002202 19 6 0.000002591 -0.000009001 0.000005992 20 6 0.000001989 -0.000006433 0.000004566 21 6 -0.000001890 -0.000006455 -0.000000587 22 6 -0.000002878 -0.000001655 0.000001881 23 6 -0.000009893 -0.000019260 0.000001590 24 1 0.000001934 0.000001748 0.000000848 25 1 -0.000002707 -0.000006078 0.000000900 26 1 -0.000000982 -0.000010835 0.000002224 27 1 0.000000317 -0.000005434 0.000004173 28 1 0.000000583 -0.000000971 0.000001952 29 6 -0.000007530 -0.000001399 -0.000001957 30 1 -0.000002048 0.000008171 0.000011563 31 1 0.000000792 0.000012425 -0.000009105 32 1 0.000006500 0.000012551 0.000004066 33 1 -0.000000632 0.000022632 -0.000006419 34 1 0.000003917 -0.000004441 0.000006914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172997 RMS 0.000499613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340492 RMS 0.000161339 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= -1.74D-06 DEPred=-1.48D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7362D-02 Trust test= 1.18D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00156 0.00230 0.00328 0.00704 Eigenvalues --- 0.00832 0.01266 0.01480 0.01917 0.01984 Eigenvalues --- 0.02057 0.02071 0.02113 0.02141 0.02143 Eigenvalues --- 0.02145 0.02147 0.02542 0.03296 0.03697 Eigenvalues --- 0.04341 0.04948 0.05386 0.05404 0.05459 Eigenvalues --- 0.05550 0.05681 0.05739 0.05841 0.05869 Eigenvalues --- 0.07159 0.07260 0.11970 0.14948 0.15261 Eigenvalues --- 0.15886 0.15911 0.15962 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16033 Eigenvalues --- 0.16083 0.16637 0.16811 0.17723 0.18365 Eigenvalues --- 0.18928 0.19822 0.19974 0.20043 0.21948 Eigenvalues --- 0.22001 0.22008 0.22494 0.23461 0.24677 Eigenvalues --- 0.28595 0.31797 0.32074 0.33828 0.33855 Eigenvalues --- 0.34018 0.34067 0.34085 0.34093 0.34098 Eigenvalues --- 0.34105 0.34151 0.34198 0.34405 0.34448 Eigenvalues --- 0.34577 0.34734 0.34758 0.34982 0.35092 Eigenvalues --- 0.35124 0.35126 0.35153 0.41321 0.41481 Eigenvalues --- 0.44817 0.45521 0.46268 0.46344 0.57248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.25028357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31504 -0.38144 0.06640 Iteration 1 RMS(Cart)= 0.00154921 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53472 -0.00002 0.00003 -0.00009 -0.00006 2.53466 R2 2.84120 -0.00001 0.00002 -0.00006 -0.00004 2.84116 R3 2.06144 0.00000 0.00000 0.00001 0.00001 2.06146 R4 2.84622 -0.00001 0.00004 -0.00007 -0.00003 2.84619 R5 2.06442 0.00000 -0.00001 0.00002 0.00000 2.06442 R6 2.07675 -0.00001 -0.00005 0.00002 -0.00004 2.07671 R7 2.91915 0.00006 0.00013 0.00018 0.00031 2.91946 R8 3.63728 -0.00002 -0.00024 0.00000 -0.00024 3.63703 R9 2.07274 -0.00001 0.00001 -0.00005 -0.00005 2.07270 R10 2.07075 0.00000 0.00003 -0.00003 -0.00001 2.07074 R11 2.07369 -0.00003 -0.00004 -0.00007 -0.00011 2.07358 R12 3.58095 0.00002 -0.00003 0.00012 0.00009 3.58104 R13 3.57740 -0.00001 -0.00001 -0.00003 -0.00004 3.57736 R14 3.58391 0.00000 0.00002 0.00000 0.00002 3.58393 R15 2.07187 0.00001 0.00001 0.00003 0.00004 2.07192 R16 2.07192 -0.00001 -0.00001 -0.00002 -0.00002 2.07190 R17 2.07153 0.00000 -0.00001 -0.00001 -0.00002 2.07151 R18 2.07171 -0.00001 -0.00001 -0.00004 -0.00005 2.07167 R19 2.07210 0.00001 0.00001 0.00003 0.00004 2.07214 R20 2.07092 0.00000 -0.00001 0.00002 0.00001 2.07093 R21 2.66178 0.00000 -0.00001 0.00000 0.00000 2.66178 R22 2.65853 0.00000 0.00000 0.00001 0.00001 2.65854 R23 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R25 2.63896 0.00000 -0.00001 0.00000 -0.00001 2.63896 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00001 0.00000 0.00000 2.63649 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05522 R32 2.07577 -0.00001 0.00002 -0.00004 -0.00002 2.07576 R33 2.07663 0.00001 -0.00002 0.00004 0.00002 2.07665 R34 2.06690 0.00001 -0.00002 0.00004 0.00002 2.06692 A1 2.23340 0.00000 0.00011 -0.00012 0.00000 2.23340 A2 2.04642 0.00000 -0.00003 0.00006 0.00003 2.04644 A3 2.00335 0.00000 -0.00009 0.00006 -0.00003 2.00332 A4 2.24552 0.00000 0.00005 -0.00011 -0.00006 2.24546 A5 2.03642 0.00004 -0.00004 0.00011 0.00008 2.03650 A6 2.00026 -0.00002 -0.00001 -0.00003 -0.00004 2.00022 A7 1.91132 0.00000 0.00011 -0.00008 0.00003 1.91134 A8 1.94075 -0.00017 -0.00016 -0.00012 -0.00028 1.94047 A9 1.92720 0.00022 0.00025 0.00017 0.00042 1.92763 A10 1.89551 -0.00042 -0.00008 0.00025 0.00017 1.89567 A11 1.82283 0.00046 -0.00005 0.00007 0.00002 1.82285 A12 1.96193 -0.00006 -0.00007 -0.00026 -0.00033 1.96160 A13 1.93568 -0.00002 -0.00006 -0.00007 -0.00013 1.93555 A14 1.94616 -0.00001 -0.00003 -0.00005 -0.00008 1.94608 A15 1.94251 -0.00005 -0.00004 -0.00021 -0.00025 1.94226 A16 1.88700 0.00002 0.00006 0.00007 0.00013 1.88713 A17 1.87026 0.00003 0.00005 0.00015 0.00019 1.87045 A18 1.87918 0.00003 0.00004 0.00013 0.00017 1.87935 A19 1.92793 0.00000 0.00020 -0.00012 0.00008 1.92801 A20 1.90257 0.00000 -0.00015 0.00011 -0.00004 1.90252 A21 1.89979 0.00000 -0.00022 -0.00003 -0.00025 1.89954 A22 1.91152 0.00000 0.00011 0.00002 0.00013 1.91164 A23 1.91551 -0.00001 -0.00018 -0.00007 -0.00025 1.91526 A24 1.90631 0.00001 0.00024 0.00010 0.00034 1.90665 A25 1.93905 -0.00002 -0.00028 -0.00008 -0.00036 1.93869 A26 1.93015 0.00003 0.00032 0.00013 0.00045 1.93061 A27 1.96381 0.00000 -0.00007 0.00000 -0.00007 1.96374 A28 1.87410 0.00000 0.00003 -0.00004 -0.00001 1.87409 A29 1.87852 0.00000 0.00000 -0.00007 -0.00007 1.87845 A30 1.87447 -0.00001 0.00000 0.00005 0.00005 1.87453 A31 1.93806 0.00006 0.00036 0.00032 0.00068 1.93873 A32 1.95191 -0.00002 -0.00017 -0.00009 -0.00026 1.95165 A33 1.93267 -0.00003 -0.00016 -0.00022 -0.00038 1.93229 A34 1.87636 -0.00001 0.00003 0.00000 0.00003 1.87640 A35 1.88718 0.00000 0.00002 0.00003 0.00006 1.88724 A36 1.87482 0.00001 -0.00009 -0.00005 -0.00014 1.87468 A37 2.10453 0.00001 0.00005 0.00002 0.00007 2.10460 A38 2.13308 -0.00001 -0.00004 -0.00003 -0.00007 2.13301 A39 2.04552 0.00000 -0.00001 0.00000 -0.00001 2.04551 A40 2.12293 0.00000 0.00001 0.00000 0.00001 2.12293 A41 2.09188 0.00000 -0.00001 0.00000 -0.00001 2.09187 A42 2.06837 0.00000 0.00000 0.00000 0.00000 2.06838 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09364 0.00000 -0.00001 0.00001 0.00000 2.09364 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08731 0.00000 0.00000 0.00001 0.00000 2.08731 A47 2.09762 0.00000 0.00000 0.00000 0.00000 2.09761 A48 2.09825 0.00000 0.00001 0.00000 0.00000 2.09826 A49 2.09510 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09563 0.00000 0.00001 0.00000 0.00000 2.09563 A51 2.09245 0.00000 -0.00001 0.00000 0.00000 2.09245 A52 2.12162 0.00000 0.00001 -0.00001 0.00000 2.12162 A53 2.09074 0.00000 0.00001 0.00001 0.00002 2.09076 A54 2.07082 0.00000 -0.00001 0.00000 -0.00002 2.07080 A55 1.93199 -0.00001 -0.00002 0.00001 0.00000 1.93199 A56 1.93921 0.00000 -0.00003 -0.00006 -0.00009 1.93913 A57 1.96993 0.00000 0.00006 -0.00004 0.00002 1.96995 A58 1.85790 0.00000 0.00000 0.00004 0.00004 1.85794 A59 1.88042 0.00001 0.00000 0.00005 0.00004 1.88046 A60 1.87962 0.00000 -0.00002 0.00001 -0.00001 1.87962 D1 -0.02515 0.00033 -0.00006 -0.00075 -0.00080 -0.02595 D2 -3.11624 -0.00035 -0.00013 -0.00009 -0.00022 -3.11646 D3 3.12311 0.00034 0.00031 -0.00068 -0.00037 3.12275 D4 0.03202 -0.00034 0.00024 -0.00002 0.00022 0.03224 D5 2.18926 0.00000 -0.00021 -0.00082 -0.00103 2.18823 D6 -2.03348 0.00000 -0.00024 -0.00080 -0.00104 -2.03452 D7 0.07998 0.00000 -0.00024 -0.00086 -0.00110 0.07889 D8 -0.95886 -0.00001 -0.00057 -0.00089 -0.00146 -0.96032 D9 1.10159 -0.00001 -0.00060 -0.00087 -0.00147 1.10012 D10 -3.06814 -0.00001 -0.00060 -0.00093 -0.00152 -3.06966 D11 0.08726 -0.00134 0.00000 0.00000 0.00000 0.08726 D12 -2.00764 -0.00070 0.00013 -0.00018 -0.00005 -2.00769 D13 2.08516 -0.00067 0.00015 0.00013 0.00027 2.08543 D14 -3.10396 -0.00068 0.00007 -0.00065 -0.00057 -3.10453 D15 1.08433 -0.00004 0.00020 -0.00083 -0.00062 1.08371 D16 -1.10606 0.00000 0.00022 -0.00052 -0.00030 -1.10637 D17 1.05784 -0.00017 -0.00028 0.00087 0.00060 1.05843 D18 -3.12133 -0.00016 -0.00027 0.00088 0.00061 -3.12071 D19 -1.02259 -0.00017 -0.00027 0.00087 0.00061 -1.02198 D20 -1.04641 0.00022 -0.00026 0.00089 0.00063 -1.04579 D21 1.05761 0.00022 -0.00025 0.00090 0.00065 1.05825 D22 -3.12684 0.00022 -0.00025 0.00089 0.00064 -3.12620 D23 -3.05445 -0.00005 -0.00011 0.00080 0.00069 -3.05376 D24 -0.95043 -0.00005 -0.00010 0.00081 0.00071 -0.94972 D25 1.14831 -0.00005 -0.00010 0.00080 0.00070 1.14901 D26 1.08202 -0.00015 0.00125 0.00007 0.00132 1.08335 D27 -1.01907 -0.00015 0.00109 0.00005 0.00115 -1.01792 D28 -3.09691 -0.00016 0.00101 -0.00011 0.00091 -3.09600 D29 3.13518 0.00021 0.00148 0.00009 0.00157 3.13675 D30 1.03409 0.00021 0.00132 0.00007 0.00139 1.03548 D31 -1.04375 0.00020 0.00124 -0.00009 0.00115 -1.04259 D32 -1.09634 -0.00004 0.00132 0.00030 0.00161 -1.09472 D33 3.08575 -0.00005 0.00115 0.00028 0.00144 3.08719 D34 1.00792 -0.00006 0.00108 0.00012 0.00120 1.00912 D35 3.11076 -0.00001 -0.00071 0.00009 -0.00063 3.11014 D36 -1.09306 -0.00001 -0.00065 0.00007 -0.00057 -1.09363 D37 1.00313 0.00000 -0.00047 0.00023 -0.00024 1.00289 D38 -1.07670 -0.00001 -0.00071 0.00016 -0.00055 -1.07725 D39 1.00267 -0.00001 -0.00064 0.00014 -0.00050 1.00217 D40 3.09885 0.00000 -0.00046 0.00030 -0.00016 3.09869 D41 1.01593 0.00000 -0.00045 0.00024 -0.00021 1.01572 D42 3.09529 0.00000 -0.00038 0.00023 -0.00015 3.09514 D43 -1.09171 0.00001 -0.00021 0.00039 0.00018 -1.09152 D44 3.10465 0.00000 0.00040 -0.00040 -0.00001 3.10464 D45 -1.08253 0.00001 0.00057 -0.00025 0.00033 -1.08220 D46 1.00785 -0.00001 0.00024 -0.00051 -0.00028 1.00758 D47 0.99349 0.00000 0.00018 -0.00034 -0.00015 0.99334 D48 3.08950 0.00001 0.00036 -0.00018 0.00018 3.08968 D49 -1.10331 -0.00001 0.00002 -0.00044 -0.00042 -1.10373 D50 -1.10476 0.00000 0.00018 -0.00032 -0.00014 -1.10490 D51 0.99125 0.00001 0.00036 -0.00016 0.00020 0.99144 D52 3.08163 -0.00001 0.00002 -0.00043 -0.00041 3.08122 D53 1.22750 0.00001 0.00058 -0.00003 0.00055 1.22805 D54 -1.90308 0.00001 0.00075 0.00016 0.00091 -1.90218 D55 -2.94380 0.00000 0.00057 -0.00024 0.00034 -2.94346 D56 0.20880 0.00000 0.00075 -0.00005 0.00070 0.20950 D57 -0.84800 0.00000 0.00075 -0.00020 0.00055 -0.84745 D58 2.30460 0.00000 0.00092 -0.00001 0.00091 2.30551 D59 -3.13047 0.00000 0.00026 0.00002 0.00028 -3.13019 D60 0.01530 0.00000 0.00023 0.00011 0.00034 0.01563 D61 0.00064 0.00000 0.00010 -0.00016 -0.00006 0.00058 D62 -3.13677 0.00000 0.00007 -0.00007 -0.00001 -3.13678 D63 3.13131 0.00000 -0.00031 0.00005 -0.00026 3.13105 D64 -0.01328 0.00000 -0.00023 -0.00018 -0.00041 -0.01369 D65 0.00037 0.00000 -0.00015 0.00023 0.00009 0.00046 D66 3.13897 0.00000 -0.00007 0.00000 -0.00007 3.13891 D67 -0.00116 0.00000 -0.00002 0.00006 0.00004 -0.00112 D68 -3.13990 0.00000 -0.00001 0.00007 0.00006 -3.13985 D69 3.13631 0.00000 0.00001 -0.00003 -0.00002 3.13629 D70 -0.00244 0.00000 0.00002 -0.00002 0.00000 -0.00243 D71 0.00064 0.00000 -0.00002 -0.00002 -0.00004 0.00060 D72 -3.13945 0.00000 -0.00001 -0.00004 -0.00005 -3.13950 D73 3.13938 0.00000 -0.00003 -0.00004 -0.00006 3.13932 D74 -0.00070 0.00000 -0.00001 -0.00006 -0.00007 -0.00077 D75 0.00035 0.00000 -0.00003 0.00010 0.00007 0.00042 D76 -3.13965 0.00000 0.00000 0.00002 0.00002 -3.13963 D77 3.14044 0.00000 -0.00004 0.00012 0.00008 3.14052 D78 0.00043 0.00000 -0.00001 0.00004 0.00003 0.00047 D79 -0.00087 0.00000 0.00011 -0.00021 -0.00010 -0.00097 D80 -3.13950 0.00000 0.00004 0.00002 0.00006 -3.13945 D81 3.13914 0.00000 0.00009 -0.00013 -0.00005 3.13909 D82 0.00050 0.00000 0.00001 0.00010 0.00011 0.00061 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006515 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-1.797166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055845 0.038343 -0.042960 2 6 0 0.014734 0.071499 1.297284 3 6 0 1.160331 0.042990 2.274651 4 1 0 2.111871 0.077917 1.725978 5 6 0 1.131714 -1.242629 3.130876 6 1 0 1.218265 -2.135268 2.499426 7 1 0 1.950975 -1.258984 3.858407 8 1 0 0.190043 -1.329631 3.687417 9 14 0 1.167057 1.639615 3.349344 10 6 0 -0.423440 1.756045 4.372969 11 1 0 -0.416067 2.646090 5.013192 12 1 0 -1.299460 1.831092 3.717946 13 1 0 -0.571325 0.883266 5.019526 14 6 0 1.299748 3.147461 2.212485 15 1 0 1.268799 4.079628 2.788621 16 1 0 2.234539 3.144767 1.639305 17 1 0 0.473688 3.163942 1.492535 18 6 0 2.670345 1.593703 4.504709 19 6 0 3.973253 1.747301 3.992009 20 6 0 5.095292 1.703744 4.819976 21 6 0 4.941336 1.505093 6.193649 22 6 0 3.662002 1.350566 6.728370 23 6 0 2.544422 1.394360 5.891648 24 1 0 1.557724 1.273311 6.332783 25 1 0 3.533051 1.197302 7.797086 26 1 0 5.813088 1.472506 6.842276 27 1 0 6.088586 1.827195 4.395256 28 1 0 4.120460 1.908413 2.925370 29 6 0 1.268757 -0.005954 -0.930275 30 1 0 1.214778 -0.859817 -1.619173 31 1 0 1.334409 0.895066 -1.555950 32 1 0 2.203545 -0.089455 -0.368559 33 1 0 -0.897849 0.050417 -0.572427 34 1 0 -0.975930 0.076751 1.757710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341285 0.000000 3 C 2.567340 1.506137 0.000000 4 H 2.712555 2.140515 1.098950 0.000000 5 C 3.587704 2.517267 1.544913 2.162935 0.000000 6 H 3.541121 2.786297 2.190591 2.508972 1.096825 7 H 4.527167 3.475423 2.197393 2.521992 1.095790 8 H 3.975561 2.776083 2.195781 3.085751 1.097293 9 Si 3.912364 2.828035 1.924635 2.442722 2.890727 10 C 4.762420 3.534053 3.137806 4.031189 3.599076 11 H 5.708565 4.541153 4.093991 4.877680 4.589212 12 H 4.381235 3.268467 3.366152 4.321891 3.962704 13 H 5.170687 3.854544 3.352467 4.323839 3.314629 14 C 4.037443 3.456934 3.108222 3.212217 4.488270 15 H 5.081446 4.456665 4.070673 4.225361 5.335012 16 H 4.150493 3.806506 3.343443 3.070526 4.763428 17 H 3.507379 3.132406 3.289913 3.501670 4.747107 18 C 5.471385 4.433616 3.107735 3.214164 3.507076 19 C 5.877721 5.073433 3.710327 3.374386 4.213736 20 C 7.198454 6.394189 4.971992 4.595317 5.219590 21 C 8.056965 7.092319 5.638466 5.477480 5.607475 22 C 7.783136 6.665978 5.272924 5.389477 5.105779 23 C 6.576578 5.409017 4.101778 4.390095 4.070788 24 H 6.665650 5.401983 4.259114 4.791524 4.094343 25 H 8.654506 7.476189 6.120419 6.334913 5.787330 26 H 9.088958 8.144364 6.674944 6.466869 6.562142 27 H 7.700111 7.040708 5.654030 5.098949 5.965991 28 H 5.369287 4.783503 3.558877 2.970469 4.347861 29 C 1.503477 2.557458 3.207132 2.788109 4.247480 30 H 2.152734 3.288339 3.997485 3.588057 4.766173 31 H 2.158202 3.249731 3.928083 3.470336 5.155304 32 H 2.175997 2.755328 2.844714 2.103212 3.837275 33 H 1.090876 2.080642 3.513119 3.787061 4.416508 34 H 2.075680 1.092444 2.198176 3.087964 2.840513 6 7 8 9 10 6 H 0.000000 7 H 1.775265 0.000000 8 H 1.765677 1.770623 0.000000 9 Si 3.869718 3.045578 3.144085 0.000000 10 C 4.620354 3.872082 3.219897 1.895006 0.000000 11 H 5.643708 4.710203 4.234549 2.507521 1.096412 12 H 4.853426 4.487051 3.494242 2.501247 1.096402 13 H 4.320310 3.507054 2.692788 2.526567 1.096197 14 C 5.291144 4.748675 4.842647 1.893055 3.094044 15 H 6.221826 5.487311 5.588527 2.505679 3.282205 16 H 5.445309 4.939418 5.328693 2.515797 4.057872 17 H 5.445168 5.228958 5.009009 2.500415 3.329252 18 C 4.476038 3.012146 3.919916 1.896537 3.100841 19 C 4.989199 3.625633 4.885997 2.880859 4.413175 20 C 5.929107 4.425958 5.877544 4.194986 5.537053 21 C 6.384416 4.694224 6.073849 4.727933 5.670862 22 C 6.000571 4.239582 5.337166 4.210239 4.733198 23 C 5.071897 3.395068 4.221594 2.901826 3.353418 24 H 5.140843 3.562261 3.955227 3.031123 2.828235 25 H 6.673039 4.904028 5.869451 5.057269 5.262185 26 H 7.279340 5.592892 7.030202 5.814990 6.713580 27 H 6.558606 5.189657 6.727510 5.034934 6.512453 28 H 4.995550 3.950902 5.149157 2.995763 4.771351 29 C 4.037248 4.996697 4.923294 4.586216 5.838884 30 H 4.311571 5.541227 5.425008 5.561977 6.740346 31 H 5.063841 5.859637 5.809626 4.964299 6.243669 32 H 3.658068 4.393044 4.695016 4.229278 5.726169 33 H 4.323359 5.427947 4.608070 4.708468 5.252730 34 H 3.202758 3.842380 2.657287 3.093256 3.156716 11 12 13 14 15 11 H 0.000000 12 H 1.766993 0.000000 13 H 1.769659 1.767107 0.000000 14 C 3.322552 3.279500 4.062877 0.000000 15 H 3.137279 3.537727 4.310420 1.096278 0.000000 16 H 4.319433 4.305303 4.940967 1.096529 1.768487 17 H 3.668087 3.142133 4.328187 1.095890 1.774970 18 C 3.300305 4.053973 3.358300 3.089821 3.330032 19 C 4.595298 5.280495 4.738727 3.503538 3.768549 20 C 5.594679 6.490265 5.729185 4.825919 4.940980 21 C 5.603314 6.721824 5.670509 5.639877 5.631162 22 C 4.609866 5.823200 4.589071 5.403915 5.356942 23 C 3.332118 4.437471 3.275622 4.261317 4.297285 24 H 2.742571 3.913055 2.531725 4.533856 4.529898 25 H 5.044262 6.355645 4.965819 6.322857 6.206397 26 H 6.597365 7.776784 6.665610 6.679123 6.624181 27 H 6.585054 7.419028 6.755378 5.425915 5.557434 28 H 5.048093 5.478110 5.239204 3.162256 3.586760 29 C 6.722853 5.619291 6.291004 4.452182 5.524687 30 H 7.677193 6.484383 7.092307 5.545006 6.620399 31 H 7.020247 5.968868 6.846082 4.390397 5.387118 32 H 6.580943 5.714812 6.138204 4.237483 5.312513 33 H 6.178087 4.662552 5.663054 4.709230 5.676755 34 H 4.184867 2.650455 3.384319 3.848998 4.703680 16 17 18 19 20 16 H 0.000000 17 H 1.767061 0.000000 18 C 3.287289 4.045262 0.000000 19 C 3.242106 4.527824 1.408554 0.000000 20 C 4.514103 5.879054 2.447830 1.395135 0.000000 21 C 5.545930 6.694187 2.831567 2.417245 1.396475 22 C 5.581701 6.392781 2.446868 2.782436 2.412679 23 C 4.608945 5.174124 1.406838 2.403071 2.784086 24 H 5.097957 5.308260 2.163892 3.396861 3.871465 25 H 6.587641 7.278374 3.426534 3.869740 3.400038 26 H 6.532487 7.745314 3.918641 3.403606 2.158332 27 H 4.917818 6.460631 3.427954 2.154907 1.087318 28 H 2.596004 4.114403 2.167069 1.088736 2.140495 29 C 4.178818 4.068216 5.836300 5.883628 7.115534 30 H 5.262536 5.140290 6.755765 6.774334 7.943102 31 H 4.010118 3.896396 6.245351 6.202390 7.446518 32 H 3.806924 4.128035 5.176840 5.051742 6.204729 33 H 4.927333 3.979852 6.394611 6.887751 8.229777 34 H 4.442280 3.420886 4.810662 5.681306 6.991732 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418401 1.396784 0.000000 24 H 3.394394 2.142531 1.087578 0.000000 25 H 2.156156 1.087323 2.155669 2.460055 0.000000 26 H 1.087074 2.157549 3.404993 4.290383 2.487161 27 H 2.157348 3.399839 3.871386 4.958780 4.301159 28 H 3.393841 3.870941 3.398080 4.310618 4.958260 29 C 8.156065 8.137727 7.080030 7.380517 9.096245 30 H 8.973306 8.975309 7.953722 8.240233 9.913226 31 H 8.569617 8.617141 7.561755 7.900952 9.612733 32 H 7.287020 7.386959 6.442678 6.868930 8.372639 33 H 9.054940 8.705415 7.445782 7.430157 9.539232 34 H 7.532048 6.916681 5.587344 5.364928 7.619751 26 27 28 29 30 26 H 0.000000 27 H 2.487893 0.000000 28 H 4.289191 2.457779 0.000000 29 C 9.124108 7.412993 5.163624 0.000000 30 H 9.908598 8.194351 6.062916 1.098442 0.000000 31 H 9.535314 7.673846 5.373191 1.098916 1.760091 32 H 8.213688 6.439023 4.303023 1.093767 1.770636 33 H 10.101328 8.754717 6.392977 2.196682 2.527330 34 H 8.596029 7.741323 5.540000 3.502958 4.132759 31 32 33 34 31 H 0.000000 32 H 1.770474 0.000000 33 H 2.581419 3.111233 0.000000 34 H 4.121607 3.828538 2.331593 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0345179 0.3329008 0.3140503 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.6912816632 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000178 0.000239 -0.000156 Rot= 1.000000 -0.000013 -0.000013 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) = -796.941393462 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 0.000074561 0.001718550 -0.000051189 2 6 -0.000108790 -0.003108540 0.000043832 3 6 0.000001932 0.003109040 0.000059149 4 1 0.000013167 -0.001731064 -0.000073603 5 6 -0.000001932 -0.000015703 0.000022845 6 1 -0.000002374 0.000006259 -0.000003277 7 1 -0.000004829 -0.000001996 -0.000006483 8 1 -0.000001643 0.000016913 -0.000014933 9 14 0.000018291 0.000008386 -0.000003957 10 6 -0.000009693 -0.000005988 -0.000005265 11 1 -0.000000271 0.000003596 0.000003824 12 1 0.000002656 0.000005368 -0.000000241 13 1 0.000000075 0.000003449 0.000001284 14 6 0.000007095 0.000012954 0.000026063 15 1 0.000004156 -0.000000078 -0.000007603 16 1 0.000006067 0.000000142 -0.000000787 17 1 0.000000582 -0.000005319 -0.000001278 18 6 0.000000658 -0.000005249 0.000000668 19 6 -0.000000312 -0.000001547 0.000004408 20 6 0.000000570 -0.000006601 0.000001977 21 6 -0.000001405 -0.000005733 0.000002206 22 6 -0.000001775 -0.000008313 0.000000587 23 6 -0.000004187 -0.000000826 0.000002674 24 1 -0.000000802 -0.000002163 -0.000000082 25 1 -0.000002446 -0.000006394 0.000001371 26 1 -0.000001539 -0.000008590 0.000003076 27 1 0.000000362 -0.000007376 0.000003688 28 1 0.000001366 -0.000001936 0.000001813 29 6 0.000002533 0.000001856 -0.000002824 30 1 0.000002968 0.000003867 0.000001377 31 1 0.000002021 0.000003565 -0.000005224 32 1 -0.000001505 0.000008067 -0.000004835 33 1 0.000001966 0.000016882 -0.000003336 34 1 0.000002479 0.000004520 0.000004070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109040 RMS 0.000498176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345437 RMS 0.000161480 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= -2.34D-07 DEPred=-1.80D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00098 0.00156 0.00230 0.00331 0.00615 Eigenvalues --- 0.00833 0.01222 0.01485 0.01912 0.01979 Eigenvalues --- 0.02057 0.02073 0.02113 0.02141 0.02143 Eigenvalues --- 0.02145 0.02147 0.02573 0.03286 0.03673 Eigenvalues --- 0.04388 0.04945 0.05244 0.05391 0.05462 Eigenvalues --- 0.05483 0.05654 0.05717 0.05831 0.05866 Eigenvalues --- 0.07161 0.07260 0.12143 0.14075 0.15213 Eigenvalues --- 0.15889 0.15904 0.15964 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16026 0.16045 Eigenvalues --- 0.16164 0.16409 0.16853 0.17451 0.18103 Eigenvalues --- 0.19108 0.19815 0.19966 0.19988 0.21981 Eigenvalues --- 0.22002 0.22004 0.22856 0.23460 0.24675 Eigenvalues --- 0.29074 0.31798 0.32126 0.33828 0.33864 Eigenvalues --- 0.33982 0.34062 0.34084 0.34090 0.34098 Eigenvalues --- 0.34106 0.34144 0.34203 0.34290 0.34444 Eigenvalues --- 0.34568 0.34652 0.34737 0.34982 0.35091 Eigenvalues --- 0.35124 0.35126 0.35153 0.41321 0.41481 Eigenvalues --- 0.44817 0.45521 0.46267 0.46344 0.57634 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.55927096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24496 -0.22365 -0.05329 0.03198 Iteration 1 RMS(Cart)= 0.00040438 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53466 0.00002 0.00000 0.00003 0.00003 2.53469 R2 2.84116 0.00001 -0.00001 0.00002 0.00001 2.84117 R3 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R4 2.84619 0.00000 -0.00001 0.00001 0.00000 2.84619 R5 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R6 2.07671 -0.00001 -0.00002 0.00000 -0.00002 2.07669 R7 2.91946 0.00000 0.00002 0.00005 0.00007 2.91953 R8 3.63703 0.00001 -0.00002 0.00006 0.00004 3.63708 R9 2.07270 0.00000 -0.00001 -0.00001 -0.00002 2.07268 R10 2.07074 0.00000 0.00000 -0.00001 -0.00001 2.07073 R11 2.07358 -0.00001 -0.00005 0.00001 -0.00004 2.07354 R12 3.58104 0.00001 0.00004 0.00002 0.00006 3.58110 R13 3.57736 0.00000 -0.00001 -0.00002 -0.00003 3.57733 R14 3.58393 0.00000 0.00001 0.00000 0.00000 3.58394 R15 2.07192 0.00000 0.00002 0.00000 0.00002 2.07194 R16 2.07190 0.00000 -0.00001 0.00000 -0.00001 2.07189 R17 2.07151 0.00000 -0.00001 0.00000 0.00000 2.07151 R18 2.07167 -0.00001 -0.00001 -0.00001 -0.00003 2.07164 R19 2.07214 0.00000 0.00001 0.00000 0.00002 2.07216 R20 2.07093 0.00000 0.00000 0.00002 0.00002 2.07095 R21 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R22 2.65854 0.00000 0.00000 0.00000 0.00001 2.65854 R23 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R25 2.63896 0.00000 0.00000 0.00000 0.00000 2.63895 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07576 0.00000 -0.00001 0.00001 0.00000 2.07575 R33 2.07665 0.00000 0.00001 -0.00001 0.00000 2.07666 R34 2.06692 0.00000 0.00000 -0.00002 -0.00001 2.06691 A1 2.23340 0.00001 0.00001 0.00005 0.00006 2.23346 A2 2.04644 -0.00001 0.00000 -0.00002 -0.00002 2.04642 A3 2.00332 -0.00001 -0.00001 -0.00003 -0.00004 2.00328 A4 2.24546 0.00003 0.00001 0.00008 0.00010 2.24556 A5 2.03650 0.00002 0.00002 -0.00001 0.00001 2.03651 A6 2.00022 -0.00003 -0.00004 -0.00007 -0.00011 2.00011 A7 1.91134 0.00001 0.00002 0.00000 0.00002 1.91137 A8 1.94047 -0.00016 -0.00004 -0.00002 -0.00006 1.94041 A9 1.92763 0.00018 0.00006 0.00004 0.00010 1.92773 A10 1.89567 -0.00045 0.00014 0.00000 0.00014 1.89581 A11 1.82285 0.00047 -0.00010 0.00006 -0.00004 1.82281 A12 1.96160 -0.00003 -0.00007 -0.00008 -0.00015 1.96145 A13 1.93555 0.00000 -0.00001 -0.00002 -0.00003 1.93551 A14 1.94608 0.00001 -0.00002 0.00007 0.00004 1.94612 A15 1.94226 -0.00002 -0.00016 -0.00004 -0.00020 1.94206 A16 1.88713 0.00000 0.00006 -0.00003 0.00003 1.88717 A17 1.87045 0.00001 0.00008 0.00000 0.00007 1.87052 A18 1.87935 0.00001 0.00007 0.00003 0.00009 1.87945 A19 1.92801 -0.00001 0.00001 -0.00006 -0.00006 1.92795 A20 1.90252 0.00000 0.00001 0.00001 0.00001 1.90254 A21 1.89954 0.00000 -0.00004 0.00004 0.00000 1.89954 A22 1.91164 0.00000 0.00002 -0.00001 0.00002 1.91166 A23 1.91526 0.00000 -0.00006 0.00001 -0.00005 1.91521 A24 1.90665 0.00000 0.00007 0.00001 0.00008 1.90672 A25 1.93869 0.00000 -0.00007 0.00002 -0.00005 1.93864 A26 1.93061 0.00000 0.00010 -0.00002 0.00008 1.93068 A27 1.96374 0.00000 -0.00001 0.00001 -0.00001 1.96374 A28 1.87409 0.00000 0.00000 -0.00001 -0.00001 1.87408 A29 1.87845 0.00000 -0.00002 -0.00002 -0.00004 1.87841 A30 1.87453 0.00000 0.00002 0.00002 0.00003 1.87456 A31 1.93873 0.00001 0.00017 0.00006 0.00023 1.93896 A32 1.95165 0.00000 -0.00005 0.00001 -0.00004 1.95161 A33 1.93229 -0.00001 -0.00011 -0.00006 -0.00018 1.93212 A34 1.87640 0.00000 0.00000 0.00001 0.00001 1.87641 A35 1.88724 0.00000 0.00002 0.00001 0.00002 1.88726 A36 1.87468 0.00000 -0.00003 -0.00002 -0.00005 1.87463 A37 2.10460 0.00000 0.00002 -0.00001 0.00002 2.10462 A38 2.13301 0.00000 -0.00002 0.00001 -0.00002 2.13299 A39 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A40 2.12293 0.00000 0.00000 0.00000 0.00000 2.12294 A41 2.09187 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08732 A47 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12162 0.00000 0.00000 0.00000 0.00000 2.12161 A53 2.09076 0.00000 0.00001 0.00000 0.00001 2.09077 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.93199 0.00000 -0.00002 0.00004 0.00002 1.93201 A56 1.93913 0.00000 0.00000 -0.00002 -0.00002 1.93910 A57 1.96995 0.00000 0.00001 0.00002 0.00003 1.96998 A58 1.85794 0.00000 0.00001 -0.00002 -0.00001 1.85793 A59 1.88046 0.00000 0.00002 -0.00002 0.00000 1.88046 A60 1.87962 0.00000 -0.00001 0.00000 -0.00002 1.87960 D1 -0.02595 0.00034 -0.00030 0.00010 -0.00020 -0.02615 D2 -3.11646 -0.00034 -0.00012 0.00004 -0.00008 -3.11654 D3 3.12275 0.00034 0.00003 -0.00007 -0.00003 3.12271 D4 0.03224 -0.00034 0.00021 -0.00013 0.00008 0.03232 D5 2.18823 0.00000 -0.00012 -0.00068 -0.00080 2.18744 D6 -2.03452 0.00000 -0.00012 -0.00069 -0.00081 -2.03533 D7 0.07889 0.00000 -0.00013 -0.00070 -0.00083 0.07805 D8 -0.96032 -0.00001 -0.00045 -0.00051 -0.00096 -0.96127 D9 1.10012 -0.00001 -0.00045 -0.00053 -0.00097 1.09915 D10 -3.06966 -0.00001 -0.00046 -0.00053 -0.00099 -3.07065 D11 0.08726 -0.00135 0.00000 0.00000 0.00000 0.08726 D12 -2.00769 -0.00069 -0.00016 0.00001 -0.00015 -2.00783 D13 2.08543 -0.00068 -0.00008 0.00010 0.00002 2.08545 D14 -3.10453 -0.00067 -0.00017 0.00006 -0.00011 -3.10464 D15 1.08371 -0.00002 -0.00034 0.00008 -0.00026 1.08345 D16 -1.10637 -0.00001 -0.00025 0.00016 -0.00009 -1.10645 D17 1.05843 -0.00016 0.00008 -0.00003 0.00005 1.05848 D18 -3.12071 -0.00016 0.00013 -0.00003 0.00010 -3.12062 D19 -1.02198 -0.00016 0.00009 0.00002 0.00011 -1.02187 D20 -1.04579 0.00022 -0.00001 -0.00002 -0.00003 -1.04581 D21 1.05825 0.00022 0.00004 -0.00002 0.00002 1.05827 D22 -3.12620 0.00022 0.00000 0.00003 0.00003 -3.12617 D23 -3.05376 -0.00006 0.00007 -0.00005 0.00002 -3.05374 D24 -0.94972 -0.00006 0.00012 -0.00005 0.00007 -0.94965 D25 1.14901 -0.00006 0.00008 0.00000 0.00008 1.14909 D26 1.08335 -0.00015 0.00023 -0.00018 0.00005 1.08339 D27 -1.01792 -0.00015 0.00019 -0.00014 0.00005 -1.01787 D28 -3.09600 -0.00015 0.00013 -0.00018 -0.00005 -3.09605 D29 3.13675 0.00021 0.00022 -0.00012 0.00010 3.13685 D30 1.03548 0.00021 0.00019 -0.00008 0.00011 1.03559 D31 -1.04259 0.00021 0.00013 -0.00012 0.00000 -1.04259 D32 -1.09472 -0.00006 0.00029 -0.00013 0.00016 -1.09456 D33 3.08719 -0.00006 0.00026 -0.00009 0.00017 3.08736 D34 1.00912 -0.00006 0.00020 -0.00013 0.00007 1.00918 D35 3.11014 0.00000 -0.00018 0.00009 -0.00009 3.11005 D36 -1.09363 0.00000 -0.00017 0.00008 -0.00008 -1.09371 D37 1.00289 0.00000 -0.00009 0.00009 0.00001 1.00290 D38 -1.07725 0.00000 -0.00015 0.00006 -0.00009 -1.07734 D39 1.00217 0.00000 -0.00014 0.00005 -0.00009 1.00208 D40 3.09869 0.00000 -0.00006 0.00006 0.00000 3.09869 D41 1.01572 0.00000 -0.00009 0.00008 -0.00002 1.01570 D42 3.09514 0.00000 -0.00008 0.00007 -0.00001 3.09513 D43 -1.09152 0.00000 0.00000 0.00008 0.00007 -1.09145 D44 3.10464 -0.00001 0.00003 -0.00021 -0.00018 3.10446 D45 -1.08220 0.00000 0.00012 -0.00015 -0.00003 -1.08223 D46 1.00758 -0.00001 -0.00003 -0.00021 -0.00024 1.00733 D47 0.99334 0.00000 0.00001 -0.00014 -0.00013 0.99321 D48 3.08968 0.00000 0.00010 -0.00008 0.00002 3.08970 D49 -1.10373 0.00000 -0.00005 -0.00014 -0.00019 -1.10392 D50 -1.10490 0.00000 0.00003 -0.00015 -0.00013 -1.10503 D51 0.99144 0.00000 0.00012 -0.00010 0.00002 0.99146 D52 3.08122 0.00000 -0.00003 -0.00016 -0.00019 3.08103 D53 1.22805 0.00000 0.00033 0.00003 0.00036 1.22841 D54 -1.90218 0.00000 0.00042 -0.00004 0.00038 -1.90179 D55 -2.94346 0.00000 0.00027 -0.00001 0.00026 -2.94320 D56 0.20950 0.00000 0.00037 -0.00008 0.00028 0.20978 D57 -0.84745 0.00000 0.00030 0.00000 0.00030 -0.84715 D58 2.30551 0.00000 0.00040 -0.00008 0.00032 2.30584 D59 -3.13019 0.00000 0.00009 -0.00001 0.00008 -3.13011 D60 0.01563 0.00000 0.00011 -0.00003 0.00008 0.01571 D61 0.00058 0.00000 0.00000 0.00006 0.00006 0.00064 D62 -3.13678 0.00000 0.00001 0.00004 0.00005 -3.13672 D63 3.13105 0.00000 -0.00009 -0.00001 -0.00010 3.13095 D64 -0.01369 0.00000 -0.00011 0.00005 -0.00006 -0.01376 D65 0.00046 0.00000 0.00000 -0.00008 -0.00007 0.00038 D66 3.13891 0.00000 -0.00002 -0.00002 -0.00004 3.13886 D67 -0.00112 0.00000 0.00001 -0.00002 -0.00002 -0.00114 D68 -3.13985 0.00000 0.00001 -0.00003 -0.00002 -3.13986 D69 3.13629 0.00000 -0.00001 -0.00001 -0.00001 3.13628 D70 -0.00243 0.00000 0.00000 -0.00001 -0.00001 -0.00244 D71 0.00060 0.00000 -0.00001 0.00001 -0.00001 0.00059 D72 -3.13950 0.00000 -0.00001 0.00000 -0.00001 -3.13951 D73 3.13932 0.00000 -0.00002 0.00001 -0.00001 3.13931 D74 -0.00077 0.00000 -0.00002 0.00001 -0.00001 -0.00079 D75 0.00042 0.00000 0.00001 -0.00002 -0.00001 0.00041 D76 -3.13963 0.00000 0.00001 0.00001 0.00001 -3.13962 D77 3.14052 0.00000 0.00001 -0.00002 -0.00001 3.14051 D78 0.00047 0.00000 0.00001 0.00001 0.00001 0.00048 D79 -0.00097 0.00000 -0.00001 0.00006 0.00005 -0.00091 D80 -3.13945 0.00000 0.00002 0.00000 0.00002 -3.13943 D81 3.13909 0.00000 0.00000 0.00003 0.00003 3.13912 D82 0.00061 0.00000 0.00002 -0.00002 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-2.795322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055844 0.038126 -0.043024 2 6 0 0.014815 0.071424 1.297233 3 6 0 1.160377 0.043046 2.274642 4 1 0 2.111937 0.077930 1.726027 5 6 0 1.131554 -1.242439 3.131127 6 1 0 1.218090 -2.135177 2.499832 7 1 0 1.950690 -1.258751 3.858788 8 1 0 0.189743 -1.329090 3.687446 9 14 0 1.167172 1.639726 3.349293 10 6 0 -0.423334 1.756116 4.372965 11 1 0 -0.415888 2.646142 5.013229 12 1 0 -1.299408 1.831215 3.718028 13 1 0 -0.571168 0.883339 5.019534 14 6 0 1.299808 3.147536 2.212405 15 1 0 1.268733 4.079838 2.788287 16 1 0 2.234603 3.144804 1.639215 17 1 0 0.473771 3.163712 1.492409 18 6 0 2.670423 1.593758 4.504708 19 6 0 3.973335 1.747686 3.992122 20 6 0 5.095343 1.703999 4.820126 21 6 0 4.941344 1.504903 6.193729 22 6 0 3.662001 1.350072 6.728343 23 6 0 2.544453 1.394018 5.891588 24 1 0 1.557751 1.272745 6.332647 25 1 0 3.533020 1.196471 7.797007 26 1 0 5.813070 1.472207 6.842386 27 1 0 6.088642 1.827699 4.395492 28 1 0 4.120571 1.909160 2.925541 29 6 0 1.268658 -0.006012 -0.930492 30 1 0 1.215179 -0.860423 -1.618746 31 1 0 1.333569 0.894586 -1.556857 32 1 0 2.203601 -0.088415 -0.368885 33 1 0 -0.897894 0.050095 -0.572413 34 1 0 -0.975818 0.076597 1.757729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341298 0.000000 3 C 2.567410 1.506137 0.000000 4 H 2.712682 2.140521 1.098937 0.000000 5 C 3.587790 2.517243 1.544950 2.163061 0.000000 6 H 3.541211 2.786253 2.190592 2.509099 1.096814 7 H 4.527302 3.475420 2.197450 2.522178 1.095783 8 H 3.975376 2.775816 2.195655 3.085725 1.097272 9 Si 3.912542 2.828153 1.924657 2.442700 2.890630 10 C 4.762569 3.534161 3.137787 4.031153 3.598774 11 H 5.708763 4.541289 4.093969 4.877634 4.588895 12 H 4.381483 3.268684 3.366223 4.321962 3.962497 13 H 5.170786 3.854622 3.352428 4.323764 3.314254 14 C 4.037677 3.457052 3.108243 3.212258 4.488234 15 H 5.081620 4.456786 4.070782 4.225478 5.335072 16 H 4.150707 3.806583 3.343446 3.070554 4.763446 17 H 3.507350 3.132248 3.289661 3.501459 4.746814 18 C 5.471552 4.433695 3.107754 3.214142 3.506972 19 C 5.878072 5.073674 3.710561 3.374622 4.214010 20 C 7.198744 6.394361 4.972143 4.595461 5.219755 21 C 8.057086 7.092336 5.638437 5.477423 5.607309 22 C 7.783122 6.665874 5.272750 5.389268 5.105315 23 C 6.576567 5.408921 4.101595 4.389881 4.070299 24 H 6.665522 5.401779 4.258810 4.791206 4.093595 25 H 8.654398 7.475999 6.120158 6.334620 5.786688 26 H 9.089065 8.144365 6.674903 6.466802 6.561961 27 H 7.700496 7.040958 5.654271 5.099207 5.966329 28 H 5.369837 4.783920 3.559325 2.971001 4.348455 29 C 1.503484 2.557514 3.207338 2.788415 4.247858 30 H 2.152753 3.288183 3.997216 3.587783 4.765945 31 H 2.158192 3.250005 3.928804 3.471326 5.156052 32 H 2.176018 2.755409 2.844966 2.103503 3.838117 33 H 1.090877 2.080641 3.513155 3.787174 4.416505 34 H 2.075697 1.092445 2.198103 3.087919 2.840264 6 7 8 9 10 6 H 0.000000 7 H 1.775271 0.000000 8 H 1.765700 1.770661 0.000000 9 Si 3.869633 3.045431 3.143816 0.000000 10 C 4.620071 3.871665 3.219363 1.895036 0.000000 11 H 5.643408 4.709736 4.234024 2.507516 1.096422 12 H 4.853253 4.486741 3.493714 2.501330 1.096397 13 H 4.319928 3.506516 2.692265 2.526589 1.096196 14 C 5.291157 4.748640 4.842330 1.893039 3.094073 15 H 6.221911 5.487401 5.588310 2.505832 3.282374 16 H 5.445379 4.939473 5.328454 2.515757 4.057890 17 H 5.444918 5.228691 5.008405 2.500271 3.329223 18 C 4.475908 3.011981 3.919786 1.896539 3.100814 19 C 4.989482 3.625952 4.886199 2.880874 4.413141 20 C 5.929260 4.426161 5.877712 4.194998 5.537009 21 C 6.384174 4.694012 6.073770 4.727935 5.670808 22 C 5.999997 4.238973 5.336810 4.210232 4.733143 23 C 5.071337 3.394409 4.221163 2.901816 3.353370 24 H 5.140016 3.561299 3.954501 3.031110 2.828197 25 H 6.672244 4.903208 5.868940 5.057259 5.262129 26 H 7.279068 5.592671 7.030129 5.814992 6.713523 27 H 6.558977 5.190074 6.727826 5.034951 6.512408 28 H 4.996227 3.951580 5.149579 2.995784 4.771324 29 C 4.037700 4.997171 4.923407 4.586427 5.839057 30 H 4.311345 5.541031 5.424651 5.561876 6.740297 31 H 5.064536 5.860623 5.809972 4.965201 6.244336 32 H 3.659235 4.393958 4.695606 4.229125 5.726100 33 H 4.323365 5.427987 4.607765 4.708631 5.252854 34 H 3.202482 3.842142 2.656746 3.093356 3.156815 11 12 13 14 15 11 H 0.000000 12 H 1.766992 0.000000 13 H 1.769640 1.767122 0.000000 14 C 3.322593 3.279562 4.062895 0.000000 15 H 3.137483 3.537806 4.310604 1.096264 0.000000 16 H 4.319460 4.305370 4.940965 1.096538 1.768491 17 H 3.668180 3.142148 4.328119 1.095898 1.774980 18 C 3.300215 4.053987 3.358221 3.089897 3.330380 19 C 4.595123 5.280523 4.738690 3.503529 3.768690 20 C 5.594514 6.490273 5.729100 4.825981 4.941247 21 C 5.603208 6.721797 5.670350 5.640032 5.631642 22 C 4.609837 5.823150 4.588855 5.404121 5.357555 23 C 3.332108 4.437428 3.275418 4.261496 4.297856 24 H 2.742687 3.912988 2.531441 4.534067 4.530540 25 H 5.044288 6.355575 4.965558 6.323106 6.207098 26 H 6.597261 7.776750 6.665437 6.679295 6.624685 27 H 6.584858 7.419046 6.755317 5.425934 5.557586 28 H 5.047875 5.478164 5.239230 3.162094 3.586595 29 C 6.723053 5.619529 6.291162 4.452374 5.524807 30 H 7.677205 6.484538 7.092145 5.545144 6.620498 31 H 7.021010 5.969443 6.846683 4.391384 5.387978 32 H 6.580781 5.714797 6.138299 4.236894 5.311878 33 H 6.178284 4.662777 5.663120 4.709485 5.676919 34 H 4.185017 2.650692 3.384369 3.849139 4.703828 16 17 18 19 20 16 H 0.000000 17 H 1.767042 0.000000 18 C 3.287359 4.045241 0.000000 19 C 3.242113 4.527763 1.408552 0.000000 20 C 4.514194 5.879063 2.447832 1.395135 0.000000 21 C 5.546108 6.694271 2.831567 2.417242 1.396474 22 C 5.581913 6.392895 2.446868 2.782432 2.412680 23 C 4.609114 5.174197 1.406841 2.403072 2.784090 24 H 5.098140 5.308358 2.163897 3.396862 3.871467 25 H 6.587889 7.278529 3.426535 3.869736 3.400037 26 H 6.532687 7.745422 3.918641 3.403604 2.158331 27 H 4.917870 6.460618 3.427955 2.154909 1.087317 28 H 2.595828 4.114233 2.167066 1.088736 2.140496 29 C 4.179005 4.068100 5.836575 5.884120 7.115987 30 H 5.262640 5.140295 6.755548 6.774327 7.942985 31 H 4.011261 3.896948 6.246486 6.203814 7.447953 32 H 3.806196 4.127112 5.176826 5.051891 6.204898 33 H 4.927581 3.979895 6.394758 6.888082 8.230053 34 H 4.442380 3.420816 4.810691 5.681476 6.991832 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418403 1.396784 0.000000 24 H 3.394392 2.142528 1.087576 0.000000 25 H 2.156155 1.087323 2.155670 2.460052 0.000000 26 H 1.087075 2.157550 3.404995 4.290381 2.487159 27 H 2.157347 3.399839 3.871390 4.958782 4.301157 28 H 3.393839 3.870938 3.398080 4.310619 4.958257 29 C 8.156348 8.137863 7.080149 7.380513 9.096292 30 H 8.972951 8.974805 7.953276 8.239685 9.912599 31 H 8.570887 8.618213 7.562737 7.901742 9.613713 32 H 7.287098 7.386936 6.442616 6.868799 8.372578 33 H 9.055045 8.705379 7.445750 7.430001 9.539097 34 H 7.531996 6.916510 5.587190 5.364664 7.619490 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289190 2.457782 0.000000 29 C 9.124387 7.413558 5.164328 0.000000 30 H 9.908205 8.194370 6.063204 1.098441 0.000000 31 H 9.536606 7.675406 5.374814 1.098919 1.760086 32 H 8.213783 6.439279 4.303292 1.093760 1.770630 33 H 10.101420 8.755092 6.393496 2.196660 2.527634 34 H 8.595957 7.741495 5.540330 3.503003 4.132682 31 32 33 34 31 H 0.000000 32 H 1.770458 0.000000 33 H 2.581031 3.111250 0.000000 34 H 4.121754 3.828632 2.331595 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0345071 0.3328855 0.3140452 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.6851577003 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000057 0.000056 -0.000028 Rot= 1.000000 -0.000002 0.000002 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) = -796.941393499 A.U. after 6 cycles NFock= 6 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 0.000077232 0.001732605 -0.000041366 2 6 -0.000109621 -0.003110994 0.000042377 3 6 0.000006816 0.003114439 0.000067325 4 1 0.000021987 -0.001742724 -0.000077227 5 6 0.000001892 0.000011258 -0.000008039 6 1 -0.000003855 -0.000001403 -0.000002353 7 1 -0.000004680 -0.000001275 -0.000002959 8 1 -0.000005183 0.000001533 -0.000002434 9 14 0.000001277 0.000007259 0.000006608 10 6 0.000001331 0.000004540 0.000001052 11 1 -0.000001149 0.000000452 0.000000245 12 1 0.000002293 0.000003049 -0.000003561 13 1 -0.000001785 0.000001562 -0.000001095 14 6 0.000008823 0.000000569 0.000001929 15 1 0.000002808 0.000000215 0.000002380 16 1 0.000003081 0.000002502 0.000001976 17 1 0.000003409 0.000001385 0.000000078 18 6 -0.000000394 -0.000001613 0.000000564 19 6 0.000000069 -0.000003243 0.000001722 20 6 0.000000054 -0.000005575 0.000002761 21 6 -0.000000986 -0.000007122 0.000002317 22 6 -0.000002151 -0.000004889 0.000001207 23 6 -0.000000799 -0.000005044 0.000001111 24 1 -0.000001978 -0.000002797 0.000000128 25 1 -0.000002686 -0.000006141 0.000001351 26 1 -0.000001841 -0.000008691 0.000003032 27 1 0.000000268 -0.000007017 0.000003465 28 1 0.000001459 -0.000003328 0.000002320 29 6 0.000001073 0.000005422 0.000001793 30 1 0.000001844 0.000001235 -0.000000800 31 1 0.000000209 0.000001906 -0.000002072 32 1 0.000001347 0.000004790 0.000000462 33 1 0.000001094 0.000011502 -0.000001802 34 1 -0.000001257 0.000005634 -0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114439 RMS 0.000499517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348799 RMS 0.000161822 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= -3.65D-08 DEPred=-2.80D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.51D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00098 0.00156 0.00228 0.00305 0.00400 Eigenvalues --- 0.00833 0.01273 0.01484 0.01917 0.02003 Eigenvalues --- 0.02057 0.02074 0.02116 0.02141 0.02143 Eigenvalues --- 0.02146 0.02149 0.02605 0.03295 0.03633 Eigenvalues --- 0.04446 0.04935 0.05360 0.05392 0.05460 Eigenvalues --- 0.05532 0.05682 0.05716 0.05861 0.05869 Eigenvalues --- 0.07163 0.07262 0.12138 0.14983 0.15487 Eigenvalues --- 0.15814 0.15897 0.15937 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16048 Eigenvalues --- 0.16165 0.16644 0.16787 0.17316 0.17963 Eigenvalues --- 0.19053 0.19817 0.19936 0.19980 0.21918 Eigenvalues --- 0.22000 0.22002 0.23455 0.23671 0.24710 Eigenvalues --- 0.28913 0.31827 0.32275 0.33827 0.33892 Eigenvalues --- 0.34038 0.34067 0.34076 0.34086 0.34098 Eigenvalues --- 0.34105 0.34131 0.34192 0.34331 0.34480 Eigenvalues --- 0.34587 0.34737 0.34928 0.34983 0.35093 Eigenvalues --- 0.35124 0.35127 0.35153 0.41321 0.41481 Eigenvalues --- 0.44817 0.45521 0.46268 0.46344 0.58203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.47311457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39694 -0.37066 -0.06670 0.05107 -0.01065 Iteration 1 RMS(Cart)= 0.00027056 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 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 2.53469 -0.00001 0.00000 -0.00001 -0.00001 2.53468 R2 2.84117 0.00000 0.00000 -0.00001 -0.00001 2.84116 R3 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R4 2.84619 -0.00001 -0.00001 -0.00002 -0.00002 2.84616 R5 2.06442 0.00000 0.00000 0.00000 0.00000 2.06443 R6 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R7 2.91953 -0.00001 0.00002 -0.00003 -0.00001 2.91952 R8 3.63708 0.00001 0.00004 0.00002 0.00006 3.63713 R9 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R10 2.07073 0.00000 -0.00001 0.00000 -0.00001 2.07072 R11 2.07354 0.00000 -0.00001 0.00000 -0.00001 2.07354 R12 3.58110 0.00000 0.00003 -0.00001 0.00002 3.58112 R13 3.57733 0.00000 -0.00001 0.00000 -0.00001 3.57731 R14 3.58394 0.00000 0.00000 0.00000 0.00000 3.58393 R15 2.07194 0.00000 0.00001 0.00000 0.00000 2.07194 R16 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R17 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R18 2.07164 0.00000 -0.00001 0.00000 -0.00001 2.07163 R19 2.07216 0.00000 0.00001 0.00000 0.00000 2.07216 R20 2.07095 0.00000 0.00001 0.00000 0.00001 2.07096 R21 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R22 2.65854 0.00000 0.00000 0.00000 0.00000 2.65855 R23 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R24 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 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 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07575 0.00000 0.00000 0.00001 0.00001 2.07576 R33 2.07666 0.00000 0.00000 -0.00001 0.00000 2.07665 R34 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 A1 2.23346 0.00000 0.00001 -0.00002 -0.00001 2.23345 A2 2.04642 0.00000 0.00000 0.00000 0.00000 2.04642 A3 2.00328 0.00000 -0.00001 0.00001 0.00001 2.00329 A4 2.24556 0.00001 0.00003 -0.00001 0.00001 2.24558 A5 2.03651 0.00003 0.00001 0.00000 0.00000 2.03651 A6 2.00011 -0.00001 -0.00004 0.00002 -0.00002 2.00009 A7 1.91137 0.00001 0.00000 0.00001 0.00000 1.91137 A8 1.94041 -0.00015 -0.00001 0.00000 -0.00001 1.94040 A9 1.92773 0.00017 0.00002 0.00000 0.00002 1.92775 A10 1.89581 -0.00046 0.00006 -0.00002 0.00005 1.89586 A11 1.82281 0.00047 0.00000 -0.00001 -0.00001 1.82280 A12 1.96145 -0.00001 -0.00006 0.00001 -0.00005 1.96140 A13 1.93551 0.00000 -0.00001 0.00002 0.00001 1.93553 A14 1.94612 0.00000 0.00002 -0.00001 0.00001 1.94613 A15 1.94206 0.00000 -0.00007 0.00001 -0.00006 1.94199 A16 1.88717 0.00000 0.00001 0.00000 0.00000 1.88717 A17 1.87052 0.00000 0.00003 -0.00001 0.00002 1.87054 A18 1.87945 0.00000 0.00003 -0.00001 0.00003 1.87947 A19 1.92795 0.00000 -0.00004 0.00001 -0.00004 1.92791 A20 1.90254 0.00000 0.00002 -0.00003 -0.00001 1.90253 A21 1.89954 0.00000 0.00002 0.00000 0.00002 1.89956 A22 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A23 1.91521 0.00000 0.00000 0.00001 0.00001 1.91522 A24 1.90672 0.00000 0.00001 0.00002 0.00003 1.90675 A25 1.93864 0.00000 0.00000 0.00001 0.00001 1.93865 A26 1.93068 0.00000 0.00000 -0.00001 -0.00001 1.93067 A27 1.96374 0.00000 0.00000 0.00000 0.00000 1.96374 A28 1.87408 0.00000 -0.00001 0.00001 0.00000 1.87408 A29 1.87841 0.00000 -0.00002 0.00000 -0.00001 1.87840 A30 1.87456 0.00000 0.00001 0.00000 0.00001 1.87457 A31 1.93896 0.00000 0.00006 0.00001 0.00007 1.93903 A32 1.95161 0.00000 0.00000 0.00002 0.00001 1.95162 A33 1.93212 0.00000 -0.00006 -0.00002 -0.00008 1.93204 A34 1.87641 0.00000 0.00000 0.00001 0.00001 1.87642 A35 1.88726 0.00000 0.00001 0.00000 0.00001 1.88727 A36 1.87463 0.00000 -0.00001 -0.00001 -0.00002 1.87461 A37 2.10462 0.00000 0.00000 0.00000 0.00000 2.10462 A38 2.13299 0.00000 0.00000 0.00000 0.00000 2.13299 A39 2.04551 0.00000 0.00000 0.00000 0.00000 2.04552 A40 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A41 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A47 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A53 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.93201 0.00000 0.00001 -0.00001 0.00000 1.93201 A56 1.93910 0.00000 -0.00001 0.00000 -0.00001 1.93909 A57 1.96998 0.00000 0.00000 0.00000 0.00000 1.96998 A58 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A59 1.88046 0.00000 0.00000 0.00000 0.00000 1.88046 A60 1.87960 0.00000 0.00000 0.00001 0.00001 1.87960 D1 -0.02615 0.00034 -0.00008 0.00008 -0.00001 -0.02615 D2 -3.11654 -0.00034 -0.00002 0.00001 -0.00001 -3.11655 D3 3.12271 0.00034 -0.00007 0.00008 0.00001 3.12272 D4 0.03232 -0.00034 0.00000 0.00001 0.00001 0.03233 D5 2.18744 0.00000 -0.00033 -0.00050 -0.00083 2.18661 D6 -2.03533 0.00000 -0.00033 -0.00050 -0.00083 -2.03616 D7 0.07805 0.00000 -0.00034 -0.00049 -0.00083 0.07722 D8 -0.96127 0.00000 -0.00034 -0.00050 -0.00084 -0.96212 D9 1.09915 0.00000 -0.00034 -0.00050 -0.00085 1.09830 D10 -3.07065 0.00000 -0.00035 -0.00049 -0.00085 -3.07150 D11 0.08726 -0.00135 0.00000 0.00000 0.00000 0.08727 D12 -2.00783 -0.00069 -0.00006 0.00001 -0.00005 -2.00789 D13 2.08545 -0.00068 0.00001 0.00000 0.00001 2.08545 D14 -3.10464 -0.00067 -0.00006 0.00006 0.00000 -3.10464 D15 1.08345 -0.00001 -0.00013 0.00008 -0.00005 1.08340 D16 -1.10645 -0.00001 -0.00006 0.00006 0.00001 -1.10645 D17 1.05848 -0.00016 0.00007 -0.00004 0.00004 1.05852 D18 -3.12062 -0.00016 0.00009 -0.00004 0.00005 -3.12056 D19 -1.02187 -0.00016 0.00010 -0.00005 0.00005 -1.02182 D20 -1.04581 0.00022 0.00005 -0.00004 0.00001 -1.04581 D21 1.05827 0.00022 0.00006 -0.00004 0.00002 1.05830 D22 -3.12617 0.00022 0.00007 -0.00005 0.00002 -3.12615 D23 -3.05374 -0.00006 0.00005 -0.00003 0.00002 -3.05372 D24 -0.94965 -0.00006 0.00006 -0.00003 0.00004 -0.94962 D25 1.14909 -0.00006 0.00007 -0.00004 0.00003 1.14912 D26 1.08339 -0.00015 -0.00009 -0.00002 -0.00012 1.08327 D27 -1.01787 -0.00015 -0.00008 -0.00001 -0.00009 -1.01796 D28 -3.09605 -0.00015 -0.00011 -0.00001 -0.00012 -3.09617 D29 3.13685 0.00021 -0.00009 -0.00002 -0.00010 3.13675 D30 1.03559 0.00021 -0.00007 0.00000 -0.00007 1.03551 D31 -1.04259 0.00021 -0.00011 0.00000 -0.00011 -1.04270 D32 -1.09456 -0.00007 -0.00005 -0.00003 -0.00008 -1.09464 D33 3.08736 -0.00006 -0.00003 -0.00002 -0.00005 3.08731 D34 1.00918 -0.00006 -0.00007 -0.00002 -0.00009 1.00910 D35 3.11005 0.00000 0.00004 0.00005 0.00009 3.11014 D36 -1.09371 0.00000 0.00003 0.00006 0.00009 -1.09362 D37 1.00290 0.00000 0.00006 0.00004 0.00010 1.00299 D38 -1.07734 0.00000 0.00004 0.00002 0.00005 -1.07729 D39 1.00208 0.00000 0.00003 0.00002 0.00005 1.00213 D40 3.09869 0.00000 0.00005 0.00001 0.00006 3.09875 D41 1.01570 0.00000 0.00005 0.00004 0.00009 1.01579 D42 3.09513 0.00000 0.00004 0.00005 0.00009 3.09522 D43 -1.09145 0.00000 0.00006 0.00003 0.00010 -1.09135 D44 3.10446 0.00000 -0.00012 -0.00016 -0.00028 3.10418 D45 -1.08223 0.00000 -0.00008 -0.00013 -0.00021 -1.08244 D46 1.00733 0.00000 -0.00014 -0.00014 -0.00028 1.00705 D47 0.99321 0.00000 -0.00008 -0.00014 -0.00023 0.99298 D48 3.08970 0.00000 -0.00004 -0.00012 -0.00016 3.08954 D49 -1.10392 0.00000 -0.00009 -0.00013 -0.00023 -1.10415 D50 -1.10503 0.00000 -0.00008 -0.00017 -0.00025 -1.10528 D51 0.99146 0.00000 -0.00004 -0.00014 -0.00018 0.99128 D52 3.08103 0.00000 -0.00009 -0.00016 -0.00025 3.08078 D53 1.22841 0.00000 0.00007 0.00009 0.00016 1.22857 D54 -1.90179 0.00000 0.00007 0.00010 0.00017 -1.90163 D55 -2.94320 0.00000 0.00003 0.00010 0.00013 -2.94307 D56 0.20978 0.00000 0.00002 0.00011 0.00013 0.20991 D57 -0.84715 0.00000 0.00003 0.00012 0.00015 -0.84700 D58 2.30584 0.00000 0.00002 0.00013 0.00015 2.30599 D59 -3.13011 0.00000 0.00001 -0.00001 -0.00001 -3.13012 D60 0.01571 0.00000 0.00001 -0.00001 0.00000 0.01571 D61 0.00064 0.00000 0.00001 -0.00002 -0.00001 0.00063 D62 -3.13672 0.00000 0.00001 -0.00001 0.00000 -3.13672 D63 3.13095 0.00000 0.00000 0.00002 0.00001 3.13096 D64 -0.01376 0.00000 -0.00001 0.00000 0.00000 -0.01376 D65 0.00038 0.00000 -0.00001 0.00002 0.00001 0.00040 D66 3.13886 0.00000 -0.00001 0.00001 0.00000 3.13886 D67 -0.00114 0.00000 0.00000 0.00001 0.00000 -0.00114 D68 -3.13986 0.00000 0.00000 0.00001 0.00000 -3.13986 D69 3.13628 0.00000 -0.00001 0.00000 -0.00001 3.13627 D70 -0.00244 0.00000 -0.00001 0.00000 0.00000 -0.00245 D71 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D72 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D73 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D74 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D75 0.00041 0.00000 0.00000 0.00000 0.00001 0.00042 D76 -3.13962 0.00000 0.00001 0.00000 0.00000 -3.13961 D77 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D78 0.00048 0.00000 0.00001 0.00000 0.00001 0.00048 D79 -0.00091 0.00000 0.00000 -0.00002 -0.00001 -0.00093 D80 -3.13943 0.00000 0.00001 0.00000 0.00000 -3.13943 D81 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13911 D82 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-8.606357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5061 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0989 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5449 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9247 -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) 1.895 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -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) 1.0963 -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) 1.4086 -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) 1.0887 -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) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.9679 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2513 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.7796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.6612 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6832 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.598 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.5132 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.1771 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.4508 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.6221 -DE/DX = -0.0005 ! ! A11 A(4,3,9) 104.4394 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 112.3827 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8968 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5046 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2716 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1266 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.173 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6843 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4633 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0073 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8357 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5301 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7337 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2473 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0758 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6199 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5138 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3768 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6252 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4043 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0944 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.819 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7021 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5104 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.132 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4084 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.586 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2116 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1993 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6354 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8549 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5092 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9703 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9568 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0728 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5944 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1843 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2212 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.041 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0704 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8885 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5596 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7923 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6479 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6961 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1024 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8714 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4515 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7424 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.693 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -1.4982 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) -178.5647 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) 178.9183 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) 1.8517 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 125.3308 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.6156 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.4722 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -55.0769 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 62.9766 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.9355 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 4.9999 -DE/DX = -0.0013 ! ! D12 D(1,2,3,5) -115.0404 -DE/DX = -0.0007 ! ! D13 D(1,2,3,9) 119.4874 -DE/DX = -0.0007 ! ! D14 D(34,2,3,4) -177.8827 -DE/DX = -0.0007 ! ! D15 D(34,2,3,5) 62.077 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -63.3952 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.6466 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) -178.7982 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -58.549 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -59.9207 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 60.6345 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) -179.1163 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -174.9664 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.4111 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.8381 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 62.0737 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -58.3197 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -177.3906 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 179.7283 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 59.3348 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -59.736 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -62.7137 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 176.8928 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 57.8219 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.1927 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.665 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.4618 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.7273 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.415 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.5418 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.1954 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.3377 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.5355 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.8726 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.0073 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.716 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.9067 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.0268 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.2499 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.3134 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.8067 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.53 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.3826 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.9647 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -168.6332 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 12.0196 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -48.5381 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 132.1146 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3423 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9001 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0368 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7209 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3903 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7882 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0221 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8436 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0652 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9008 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6956 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.14 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.034 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8804 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8694 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.045 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0237 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.887 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.938 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0274 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0524 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8759 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8584 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00786197 RMS(Int)= 0.00511773 Iteration 2 RMS(Cart)= 0.00013579 RMS(Int)= 0.00511758 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511758 Iteration 1 RMS(Cart)= 0.00473251 RMS(Int)= 0.00309758 Iteration 2 RMS(Cart)= 0.00285650 RMS(Int)= 0.00344771 Iteration 3 RMS(Cart)= 0.00172641 RMS(Int)= 0.00393721 Iteration 4 RMS(Cart)= 0.00104414 RMS(Int)= 0.00430190 Iteration 5 RMS(Cart)= 0.00063176 RMS(Int)= 0.00454142 Iteration 6 RMS(Cart)= 0.00038234 RMS(Int)= 0.00469217 Iteration 7 RMS(Cart)= 0.00023142 RMS(Int)= 0.00478533 Iteration 8 RMS(Cart)= 0.00014008 RMS(Int)= 0.00484237 Iteration 9 RMS(Cart)= 0.00008480 RMS(Int)= 0.00487713 Iteration 10 RMS(Cart)= 0.00005134 RMS(Int)= 0.00489826 Iteration 11 RMS(Cart)= 0.00003108 RMS(Int)= 0.00491108 Iteration 12 RMS(Cart)= 0.00001881 RMS(Int)= 0.00491886 Iteration 13 RMS(Cart)= 0.00001139 RMS(Int)= 0.00492356 Iteration 14 RMS(Cart)= 0.00000690 RMS(Int)= 0.00492642 Iteration 15 RMS(Cart)= 0.00000417 RMS(Int)= 0.00492814 Iteration 16 RMS(Cart)= 0.00000253 RMS(Int)= 0.00492919 Iteration 17 RMS(Cart)= 0.00000153 RMS(Int)= 0.00492982 Iteration 18 RMS(Cart)= 0.00000093 RMS(Int)= 0.00493021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058475 0.041236 -0.047406 2 6 0 0.017869 0.105239 1.291776 3 6 0 1.161585 0.053312 2.270388 4 1 0 2.113162 0.129385 1.725841 5 6 0 1.130714 -1.237805 3.118283 6 1 0 1.222859 -2.126212 2.481690 7 1 0 1.945679 -1.257074 3.850534 8 1 0 0.185895 -1.330104 3.668560 9 14 0 1.165995 1.644303 3.353514 10 6 0 -0.423748 1.751722 4.379370 11 1 0 -0.417677 2.638389 5.024298 12 1 0 -1.300639 1.828278 3.725700 13 1 0 -0.568963 0.875234 5.021501 14 6 0 1.294135 3.158399 2.224499 15 1 0 1.261337 4.087612 2.805252 16 1 0 2.228429 3.160880 1.650486 17 1 0 0.467437 3.176345 1.505297 18 6 0 2.670502 1.595508 4.507173 19 6 0 3.972544 1.755202 3.994139 20 6 0 5.095480 1.709599 4.820781 21 6 0 4.943314 1.502702 6.193436 22 6 0 3.664865 1.342039 6.728471 23 6 0 2.546379 1.387951 5.893075 24 1 0 1.560400 1.262025 6.334449 25 1 0 3.537308 1.182353 7.796415 26 1 0 5.815762 1.468487 6.841043 27 1 0 6.088067 1.837881 4.395839 28 1 0 4.118340 1.922803 2.928304 29 6 0 1.270483 -0.043304 -0.933118 30 1 0 1.203011 -0.912401 -1.601526 31 1 0 1.350239 0.841449 -1.580071 32 1 0 2.203912 -0.128096 -0.369350 33 1 0 -0.894876 0.057509 -0.577377 34 1 0 -0.973689 0.115798 1.750192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341325 0.000000 3 C 2.566937 1.506142 0.000000 4 H 2.715495 2.139918 1.099008 0.000000 5 C 3.578718 2.525533 1.544948 2.184791 0.000000 6 H 3.528448 2.801298 2.190600 2.540013 1.096817 7 H 4.521182 3.481321 2.197448 2.542566 1.095779 8 H 3.962980 2.781644 2.195609 3.101391 1.097272 9 Si 3.919525 2.817388 1.924690 2.416903 2.891907 10 C 4.770183 3.526921 3.137783 4.013615 3.597772 11 H 5.717876 4.531917 4.093985 4.855931 4.588605 12 H 4.390562 3.260569 3.366153 4.305777 3.959962 13 H 5.175233 3.853324 3.352457 4.314100 3.313015 14 C 4.050323 3.438112 3.108254 3.177167 4.489117 15 H 5.094869 4.438031 4.070824 4.190261 5.336208 16 H 4.162177 3.788429 3.343563 3.034621 4.765275 17 H 3.522364 3.111173 3.289459 3.470017 4.746197 18 C 5.475640 4.426753 3.107798 3.193110 3.511072 19 C 5.881471 5.066024 3.710693 3.353470 4.219149 20 C 7.200979 6.388269 4.972256 4.579296 5.225425 21 C 8.058886 7.087961 5.638485 5.463988 5.612742 22 C 7.785283 6.662424 5.272735 5.376301 5.109890 23 C 6.579712 5.404689 4.101558 4.374643 4.074086 24 H 6.668896 5.398713 4.258713 4.777833 4.096035 25 H 8.656209 7.473751 6.120112 6.323670 5.790836 26 H 9.090331 8.140539 6.674951 6.455055 6.567544 27 H 7.702359 7.034526 5.654419 5.084065 5.972215 28 H 5.373792 4.774476 3.559529 2.946693 4.353326 29 C 1.503528 2.557589 3.206812 2.794637 4.226135 30 H 2.152829 3.288061 3.990743 3.603479 4.731565 31 H 2.158253 3.250342 3.934817 3.466719 5.142569 32 H 2.176056 2.755462 2.843866 2.112903 3.814027 33 H 1.090878 2.080652 3.512665 3.789231 4.408940 34 H 2.074194 1.092449 2.198614 3.086977 2.851741 6 7 8 9 10 6 H 0.000000 7 H 1.775276 0.000000 8 H 1.765713 1.770674 0.000000 9 Si 3.870413 3.045147 3.147530 0.000000 10 C 4.620701 3.866097 3.220958 1.895047 0.000000 11 H 5.644258 4.705084 4.236894 2.507537 1.096425 12 H 4.853205 4.480354 3.491193 2.501330 1.096396 13 H 4.320873 3.498760 2.695139 2.526603 1.096198 14 C 5.291346 4.750253 4.843570 1.893036 3.094080 15 H 6.222361 5.488771 5.590485 2.505881 3.282338 16 H 5.445679 4.943529 5.330433 2.515766 4.057903 17 H 5.444366 5.228819 5.006702 2.500209 3.329273 18 C 4.477662 3.015587 3.928836 1.896537 3.100826 19 C 4.991357 3.633540 4.895286 2.880871 4.413140 20 C 5.931441 4.434386 5.888246 4.194996 5.537012 21 C 6.386538 4.700146 6.085460 4.727933 5.670820 22 C 6.002275 4.241875 5.348517 4.210231 4.733167 23 C 5.073322 3.395434 4.231805 2.901817 3.353399 24 H 5.141774 3.558670 3.964260 3.031116 2.828247 25 H 6.674547 4.904494 5.880782 5.057261 5.262161 26 H 7.281523 5.599050 7.042170 5.814990 6.713534 27 H 6.561117 5.199565 6.738004 5.034949 6.512406 28 H 4.997779 3.960124 5.156889 2.995781 4.771312 29 C 4.000211 4.981211 4.899758 4.608053 5.857907 30 H 4.259857 5.513195 5.383568 5.575888 6.746481 31 H 5.032011 5.852335 5.798230 5.001878 6.284152 32 H 3.617094 4.375923 4.671396 4.251869 5.743576 33 H 4.314085 5.422479 4.595815 4.713492 5.259435 34 H 3.222813 3.849536 2.667472 3.079808 3.145038 11 12 13 14 15 11 H 0.000000 12 H 1.766992 0.000000 13 H 1.769636 1.767129 0.000000 14 C 3.322587 3.279585 4.062905 0.000000 15 H 3.137436 3.537731 4.310583 1.096260 0.000000 16 H 4.319431 4.305422 4.940983 1.096541 1.768497 17 H 3.668268 3.142223 4.328155 1.095903 1.774984 18 C 3.300284 4.053992 3.358193 3.089922 3.330595 19 C 4.595138 5.280518 4.738681 3.503493 3.768850 20 C 5.594549 6.490272 5.729081 4.825964 4.941452 21 C 5.603293 6.721806 5.670304 5.640062 5.631918 22 C 4.609976 5.823169 4.588785 5.404191 5.357869 23 C 3.332266 4.437449 3.275343 4.261578 4.298156 24 H 2.742930 3.913025 2.531329 4.534184 4.530851 25 H 5.044461 6.355602 4.965474 6.323198 6.207437 26 H 6.597348 7.776760 6.665388 6.679326 6.624969 27 H 6.584868 7.419041 6.755308 5.425889 5.557749 28 H 5.047842 5.478148 5.239244 3.161989 3.586642 29 C 6.747753 5.640751 6.299584 4.496889 5.571352 30 H 7.690012 6.492990 7.085196 5.587323 6.665075 31 H 7.069103 6.012669 6.874971 4.454903 5.456788 32 H 6.604364 5.733997 6.144655 4.284484 5.360853 33 H 6.186067 4.670839 5.667656 4.717817 5.686226 34 H 4.170418 2.634789 3.382604 3.824319 4.678012 16 17 18 19 20 16 H 0.000000 17 H 1.767035 0.000000 18 C 3.287321 4.045220 0.000000 19 C 3.242003 4.527666 1.408552 0.000000 20 C 4.514086 5.878993 2.447833 1.395135 0.000000 21 C 5.546040 6.694267 2.831567 2.417242 1.396476 22 C 5.581887 6.392947 2.446868 2.782434 2.412683 23 C 4.609114 5.174258 1.406844 2.403077 2.784096 24 H 5.098178 5.308474 2.163902 3.396868 3.871473 25 H 6.587881 7.278618 3.426537 3.869740 3.400042 26 H 6.532614 7.745422 3.918641 3.403604 2.158333 27 H 4.917733 6.460511 3.427957 2.154910 1.087318 28 H 2.595654 4.114050 2.167068 1.088738 2.140497 29 C 4.226047 4.117875 5.851712 5.900307 7.128158 30 H 5.312126 5.187607 6.764565 6.789543 7.954384 31 H 4.072773 3.968700 6.274252 6.227620 7.466687 32 H 3.859755 4.177198 5.193169 5.070987 6.218983 33 H 4.934503 3.990059 6.397657 6.890044 8.231275 34 H 4.419958 3.391720 4.803189 5.673462 6.985953 21 22 23 24 25 21 C 0.000000 22 C 1.395173 0.000000 23 C 2.418405 1.396784 0.000000 24 H 3.394395 2.142528 1.087576 0.000000 25 H 2.156157 1.087325 2.155671 2.460052 0.000000 26 H 1.087075 2.157550 3.404996 4.290381 2.487159 27 H 2.157351 3.399844 3.871396 4.958789 4.301163 28 H 3.393841 3.870942 3.398087 4.310627 4.958262 29 C 8.165023 8.145685 7.090368 7.389551 9.101949 30 H 8.976861 8.973966 7.953948 8.236234 9.907483 31 H 8.589229 8.639441 7.587972 7.928473 9.634208 32 H 7.296163 7.394237 6.452414 6.876589 8.377049 33 H 9.056322 8.707276 7.448426 7.433208 9.540960 34 H 7.528403 6.913979 5.583254 5.361983 7.618625 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289193 2.457783 0.000000 29 C 9.131411 7.426019 5.185215 0.000000 30 H 9.910755 8.209520 6.087437 1.098476 0.000000 31 H 9.552447 7.690994 5.399736 1.098953 1.760149 32 H 8.220968 6.454359 4.329636 1.093762 1.770648 33 H 10.102301 8.755804 6.395425 2.196701 2.527991 34 H 8.593206 7.735207 5.530097 3.501682 4.126648 31 32 33 34 31 H 0.000000 32 H 1.770485 0.000000 33 H 2.580795 3.111305 0.000000 34 H 4.125271 3.827414 2.329632 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0334701 0.3326743 0.3135940 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.5731608086 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000398 0.005842 -0.000487 Rot= 1.000000 -0.000222 0.000018 0.000058 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) = -796.940899019 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 0.000275359 0.002177000 -0.000237900 2 6 -0.000478277 -0.007311962 0.000086524 3 6 -0.000627146 0.008216284 0.000953017 4 1 0.000392816 -0.005176926 -0.000145461 5 6 0.001043860 0.000288197 -0.001675725 6 1 -0.000019229 -0.000126878 0.000037200 7 1 0.000006965 0.000061624 -0.000057563 8 1 0.000006131 0.000322954 -0.000231668 9 14 -0.000715797 -0.000159528 0.001019722 10 6 0.000046721 0.000276386 0.000144519 11 1 -0.000095489 -0.000002026 0.000051911 12 1 0.000002573 0.000006289 0.000000481 13 1 0.000024629 -0.000010499 -0.000004608 14 6 0.000033918 -0.000087278 -0.000105075 15 1 0.000024713 -0.000040945 0.000035176 16 1 0.000009154 0.000043819 -0.000033815 17 1 0.000031183 0.000013616 0.000000434 18 6 0.000024720 0.000073817 -0.000022027 19 6 0.000001603 -0.000018516 0.000046892 20 6 0.000015195 -0.000018070 -0.000001218 21 6 0.000003305 -0.000005131 0.000001355 22 6 -0.000004169 -0.000011183 -0.000003700 23 6 0.000011932 -0.000014353 0.000005810 24 1 -0.000009644 0.000010574 0.000000552 25 1 -0.000001773 -0.000006434 0.000002644 26 1 -0.000000725 -0.000005837 0.000002456 27 1 0.000003347 -0.000007449 0.000005180 28 1 0.000017980 0.000012519 0.000001639 29 6 0.000036817 0.000335130 0.000009790 30 1 -0.000078539 0.000018043 0.000050260 31 1 0.000040923 -0.000033452 -0.000043223 32 1 -0.000025687 -0.000043197 0.000052558 33 1 0.000002488 0.000231954 -0.000025165 34 1 0.000000143 0.000991458 0.000079027 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216284 RMS 0.001258019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003123018 RMS 0.000450372 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 --- 0.00098 0.00156 0.00228 0.00305 0.00400 Eigenvalues --- 0.00833 0.01276 0.01484 0.01916 0.02003 Eigenvalues --- 0.02057 0.02074 0.02116 0.02141 0.02143 Eigenvalues --- 0.02146 0.02149 0.02605 0.03295 0.03599 Eigenvalues --- 0.04466 0.04940 0.05371 0.05394 0.05460 Eigenvalues --- 0.05535 0.05682 0.05717 0.05861 0.05869 Eigenvalues --- 0.07163 0.07262 0.12134 0.14982 0.15482 Eigenvalues --- 0.15812 0.15896 0.15932 0.15979 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16009 0.16048 Eigenvalues --- 0.16164 0.16634 0.16780 0.17315 0.17894 Eigenvalues --- 0.19065 0.19817 0.19936 0.19980 0.21921 Eigenvalues --- 0.22000 0.22002 0.23455 0.23674 0.24710 Eigenvalues --- 0.28914 0.31827 0.32275 0.33827 0.33892 Eigenvalues --- 0.34038 0.34067 0.34076 0.34086 0.34098 Eigenvalues --- 0.34105 0.34131 0.34192 0.34331 0.34480 Eigenvalues --- 0.34587 0.34737 0.34929 0.34983 0.35093 Eigenvalues --- 0.35124 0.35127 0.35153 0.41321 0.41481 Eigenvalues --- 0.44817 0.45521 0.46268 0.46344 0.58203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.94797218D-04 EMin= 9.83482230D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02903735 RMS(Int)= 0.00024354 Iteration 2 RMS(Cart)= 0.00049060 RMS(Int)= 0.00004630 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004630 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53474 0.00007 0.00000 -0.00026 -0.00026 2.53448 R2 2.84126 -0.00008 0.00000 -0.00015 -0.00015 2.84110 R3 2.06146 0.00001 0.00000 0.00011 0.00011 2.06157 R4 2.84620 0.00006 0.00000 0.00159 0.00159 2.84779 R5 2.06443 0.00004 0.00000 0.00002 0.00002 2.06445 R6 2.07682 0.00005 0.00000 0.00000 0.00000 2.07682 R7 2.91953 -0.00153 0.00000 0.00028 0.00028 2.91981 R8 3.63714 0.00070 0.00000 -0.00172 -0.00172 3.63542 R9 2.07268 0.00008 0.00000 -0.00009 -0.00009 2.07260 R10 2.07072 -0.00003 0.00000 0.00031 0.00031 2.07103 R11 2.07354 -0.00015 0.00000 -0.00024 -0.00024 2.07331 R12 3.58112 0.00014 0.00000 0.00009 0.00009 3.58121 R13 3.57732 0.00001 0.00000 0.00039 0.00039 3.57771 R14 3.58394 0.00007 0.00000 -0.00009 -0.00009 3.58384 R15 2.07194 0.00003 0.00000 0.00005 0.00005 2.07199 R16 2.07189 0.00000 0.00000 0.00003 0.00003 2.07192 R17 2.07151 0.00001 0.00000 -0.00005 -0.00005 2.07146 R18 2.07163 -0.00002 0.00000 0.00004 0.00004 2.07167 R19 2.07216 0.00002 0.00000 0.00006 0.00006 2.07222 R20 2.07096 -0.00002 0.00000 0.00000 0.00000 2.07095 R21 2.66178 0.00002 0.00000 0.00001 0.00001 2.66179 R22 2.65855 0.00001 0.00000 -0.00003 -0.00003 2.65852 R23 2.63642 0.00001 0.00000 0.00000 0.00000 2.63642 R24 2.05742 0.00001 0.00000 0.00002 0.00002 2.05744 R25 2.63896 -0.00001 0.00000 0.00002 0.00002 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00000 -0.00003 -0.00003 2.63646 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63954 0.00000 0.00000 0.00002 0.00002 2.63955 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00001 0.00000 0.00000 0.00000 2.05522 R32 2.07582 -0.00004 0.00000 -0.00013 -0.00013 2.07569 R33 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R34 2.06691 0.00001 0.00000 -0.00005 -0.00005 2.06686 A1 2.23348 -0.00012 0.00000 -0.00019 -0.00019 2.23329 A2 2.04640 0.00007 0.00000 0.00036 0.00035 2.04675 A3 2.00328 0.00005 0.00000 -0.00019 -0.00020 2.00309 A4 2.24474 -0.00008 0.00000 -0.00154 -0.00163 2.24312 A5 2.03408 0.00021 0.00000 0.00131 0.00122 2.03531 A6 2.00085 -0.00001 0.00000 0.00214 0.00206 2.00291 A7 1.91046 0.00026 0.00000 0.00066 0.00016 1.91062 A8 1.95005 -0.00069 0.00000 -0.00896 -0.00903 1.94102 A9 1.91653 0.00073 0.00000 0.01160 0.01154 1.92807 A10 1.92525 -0.00188 0.00000 -0.02580 -0.02585 1.89941 A11 1.79224 0.00170 0.00000 0.02609 0.02604 1.81827 A12 1.96276 0.00007 0.00000 -0.00095 -0.00085 1.96191 A13 1.93552 0.00027 0.00000 -0.00043 -0.00043 1.93509 A14 1.94613 -0.00004 0.00000 -0.00031 -0.00031 1.94582 A15 1.94199 -0.00056 0.00000 -0.00041 -0.00041 1.94158 A16 1.88717 -0.00003 0.00000 0.00078 0.00078 1.88795 A17 1.87054 0.00013 0.00000 0.00016 0.00016 1.87070 A18 1.87947 0.00025 0.00000 0.00029 0.00029 1.87976 A19 1.92791 0.00027 0.00000 0.00098 0.00098 1.92889 A20 1.90253 -0.00020 0.00000 -0.00091 -0.00092 1.90161 A21 1.89956 -0.00001 0.00000 -0.00022 -0.00022 1.89934 A22 1.91166 -0.00001 0.00000 0.00051 0.00051 1.91217 A23 1.91522 -0.00012 0.00000 -0.00102 -0.00102 1.91420 A24 1.90675 0.00007 0.00000 0.00066 0.00066 1.90741 A25 1.93865 0.00017 0.00000 -0.00060 -0.00060 1.93805 A26 1.93067 -0.00002 0.00000 0.00185 0.00185 1.93252 A27 1.96374 -0.00007 0.00000 -0.00085 -0.00085 1.96289 A28 1.87408 -0.00006 0.00000 -0.00043 -0.00043 1.87365 A29 1.87840 -0.00004 0.00000 0.00004 0.00004 1.87844 A30 1.87457 0.00002 0.00000 -0.00001 -0.00001 1.87456 A31 1.93903 -0.00009 0.00000 0.00080 0.00080 1.93983 A32 1.95162 0.00008 0.00000 -0.00110 -0.00110 1.95052 A33 1.93204 0.00003 0.00000 0.00067 0.00067 1.93271 A34 1.87642 -0.00001 0.00000 0.00009 0.00009 1.87651 A35 1.88727 0.00003 0.00000 0.00001 0.00001 1.88727 A36 1.87461 -0.00004 0.00000 -0.00049 -0.00049 1.87412 A37 2.10462 0.00008 0.00000 0.00029 0.00029 2.10491 A38 2.13299 -0.00004 0.00000 -0.00028 -0.00028 2.13272 A39 2.04552 -0.00003 0.00000 -0.00001 -0.00001 2.04551 A40 2.12294 0.00002 0.00000 -0.00002 -0.00002 2.12292 A41 2.09186 0.00001 0.00000 0.00001 0.00001 2.09187 A42 2.06838 -0.00003 0.00000 0.00002 0.00002 2.06839 A43 2.09387 0.00000 0.00000 0.00002 0.00002 2.09389 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09567 0.00000 0.00000 -0.00002 -0.00002 2.09565 A46 2.08732 -0.00001 0.00000 0.00000 0.00000 2.08732 A47 2.09761 0.00000 0.00000 -0.00003 -0.00003 2.09758 A48 2.09825 0.00000 0.00000 0.00002 0.00002 2.09828 A49 2.09511 0.00001 0.00000 -0.00003 -0.00003 2.09508 A50 2.09562 0.00000 0.00000 0.00004 0.00004 2.09567 A51 2.09245 0.00000 0.00000 -0.00001 -0.00001 2.09244 A52 2.12161 0.00002 0.00000 0.00004 0.00004 2.12165 A53 2.09077 -0.00001 0.00000 0.00000 0.00000 2.09077 A54 2.07080 0.00000 0.00000 -0.00004 -0.00004 2.07076 A55 1.93203 -0.00015 0.00000 -0.00046 -0.00046 1.93157 A56 1.93910 0.00014 0.00000 0.00007 0.00007 1.93917 A57 1.96998 -0.00007 0.00000 -0.00017 -0.00017 1.96981 A58 1.85794 0.00000 0.00000 -0.00001 -0.00001 1.85793 A59 1.88044 0.00006 0.00000 -0.00012 -0.00012 1.88032 A60 1.87960 0.00002 0.00000 0.00071 0.00071 1.88031 D1 -0.04829 0.00071 0.00000 0.00865 0.00864 -0.03965 D2 -3.09441 -0.00081 0.00000 -0.01744 -0.01744 -3.11185 D3 3.10059 0.00087 0.00000 0.01336 0.01335 3.11394 D4 0.05446 -0.00065 0.00000 -0.01273 -0.01273 0.04173 D5 2.18659 0.00006 0.00000 0.00392 0.00392 2.19052 D6 -2.03615 0.00006 0.00000 0.00367 0.00367 -2.03248 D7 0.07723 0.00014 0.00000 0.00452 0.00452 0.08175 D8 -0.96213 -0.00009 0.00000 -0.00069 -0.00069 -0.96282 D9 1.09831 -0.00009 0.00000 -0.00094 -0.00094 1.09737 D10 -3.07150 -0.00002 0.00000 -0.00009 -0.00009 -3.07158 D11 0.17453 -0.00312 0.00000 0.00000 0.00000 0.17453 D12 -1.96327 -0.00045 0.00000 0.03832 0.03832 -1.92495 D13 2.12959 -0.00058 0.00000 0.03741 0.03743 2.16702 D14 -3.06102 -0.00162 0.00000 0.02564 0.02564 -3.03538 D15 1.08436 0.00106 0.00000 0.06396 0.06396 1.14833 D16 -1.10596 0.00092 0.00000 0.06305 0.06307 -1.04289 D17 1.06897 -0.00070 0.00000 -0.01033 -0.01026 1.05871 D18 -3.11011 -0.00059 0.00000 -0.00985 -0.00977 -3.11988 D19 -1.01137 -0.00067 0.00000 -0.00998 -0.00990 -1.02127 D20 -1.06034 0.00076 0.00000 0.01306 0.01296 -1.04738 D21 1.04376 0.00088 0.00000 0.01354 0.01345 1.05721 D22 -3.14069 0.00079 0.00000 0.01341 0.01332 -3.12736 D23 -3.04964 -0.00021 0.00000 -0.00260 -0.00259 -3.05223 D24 -0.94554 -0.00010 0.00000 -0.00212 -0.00210 -0.94764 D25 1.15320 -0.00019 0.00000 -0.00224 -0.00223 1.15097 D26 1.09249 -0.00060 0.00000 0.00093 0.00086 1.09335 D27 -1.00874 -0.00063 0.00000 0.00027 0.00020 -1.00854 D28 -3.08696 -0.00059 0.00000 0.00014 0.00006 -3.08689 D29 3.12344 0.00089 0.00000 0.02007 0.02015 -3.13960 D30 1.02220 0.00085 0.00000 0.01942 0.01949 1.04170 D31 -1.05601 0.00090 0.00000 0.01928 0.01936 -1.03666 D32 -1.09055 -0.00030 0.00000 0.00453 0.00453 -1.08602 D33 3.09141 -0.00033 0.00000 0.00387 0.00387 3.09528 D34 1.01319 -0.00029 0.00000 0.00374 0.00373 1.01692 D35 3.11014 0.00005 0.00000 0.00026 0.00026 3.11040 D36 -1.09362 0.00007 0.00000 0.00054 0.00054 -1.09309 D37 1.00299 0.00004 0.00000 0.00123 0.00123 1.00423 D38 -1.07729 -0.00003 0.00000 0.00007 0.00007 -1.07722 D39 1.00213 -0.00001 0.00000 0.00034 0.00034 1.00248 D40 3.09875 -0.00004 0.00000 0.00104 0.00104 3.09979 D41 1.01579 -0.00003 0.00000 0.00057 0.00057 1.01636 D42 3.09522 -0.00001 0.00000 0.00084 0.00084 3.09606 D43 -1.09135 -0.00004 0.00000 0.00154 0.00154 -1.08982 D44 3.10418 0.00011 0.00000 0.00179 0.00179 3.10598 D45 -1.08244 0.00009 0.00000 0.00171 0.00171 -1.08073 D46 1.00705 0.00011 0.00000 0.00081 0.00081 1.00786 D47 0.99298 -0.00010 0.00000 0.00084 0.00084 0.99383 D48 3.08954 -0.00012 0.00000 0.00076 0.00076 3.09030 D49 -1.10415 -0.00009 0.00000 -0.00014 -0.00014 -1.10429 D50 -1.10528 0.00001 0.00000 0.00138 0.00138 -1.10390 D51 0.99129 0.00000 0.00000 0.00129 0.00129 0.99258 D52 3.08078 0.00002 0.00000 0.00039 0.00039 3.08117 D53 1.22857 -0.00016 0.00000 -0.01089 -0.01089 1.21768 D54 -1.90163 -0.00015 0.00000 -0.01140 -0.01140 -1.91303 D55 -2.94307 0.00009 0.00000 -0.01045 -0.01045 -2.95352 D56 0.20991 0.00010 0.00000 -0.01096 -0.01096 0.19895 D57 -0.84700 0.00005 0.00000 -0.01004 -0.01004 -0.85704 D58 2.30599 0.00006 0.00000 -0.01055 -0.01055 2.29543 D59 -3.13012 0.00001 0.00000 -0.00037 -0.00037 -3.13049 D60 0.01571 0.00001 0.00000 -0.00055 -0.00055 0.01516 D61 0.00063 0.00000 0.00000 0.00012 0.00012 0.00075 D62 -3.13672 0.00001 0.00000 -0.00007 -0.00007 -3.13679 D63 3.13096 -0.00001 0.00000 0.00031 0.00031 3.13127 D64 -0.01376 -0.00001 0.00000 0.00039 0.00039 -0.01337 D65 0.00040 0.00000 0.00000 -0.00019 -0.00019 0.00021 D66 3.13886 -0.00001 0.00000 -0.00011 -0.00011 3.13875 D67 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D68 -3.13986 0.00000 0.00000 -0.00002 -0.00002 -3.13988 D69 3.13627 0.00000 0.00000 0.00019 0.00019 3.13646 D70 -0.00245 0.00000 0.00000 0.00016 0.00016 -0.00229 D71 0.00059 0.00000 0.00000 -0.00006 -0.00006 0.00053 D72 -3.13951 0.00000 0.00000 -0.00009 -0.00009 -3.13959 D73 3.13931 0.00000 0.00000 -0.00003 -0.00003 3.13928 D74 -0.00079 0.00000 0.00000 -0.00005 -0.00005 -0.00084 D75 0.00042 0.00000 0.00000 -0.00002 -0.00002 0.00040 D76 -3.13961 0.00000 0.00000 -0.00014 -0.00014 -3.13975 D77 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D78 0.00048 0.00000 0.00000 -0.00011 -0.00011 0.00038 D79 -0.00093 0.00000 0.00000 0.00015 0.00015 -0.00078 D80 -3.13943 0.00000 0.00000 0.00006 0.00006 -3.13936 D81 3.13911 0.00000 0.00000 0.00026 0.00026 3.13937 D82 0.00061 0.00000 0.00000 0.00018 0.00018 0.00079 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.134784 0.001800 NO RMS Displacement 0.028992 0.001200 NO Predicted change in Energy=-1.498494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063885 0.029724 -0.059191 2 6 0 0.019731 0.124771 1.277896 3 6 0 1.161798 0.081260 2.260135 4 1 0 2.115186 0.133483 1.715949 5 6 0 1.133635 -1.219865 3.092966 6 1 0 1.225807 -2.100328 2.445511 7 1 0 1.949670 -1.246284 3.824043 8 1 0 0.189576 -1.319435 3.643029 9 14 0 1.161474 1.657826 3.362572 10 6 0 -0.425073 1.745857 4.395288 11 1 0 -0.420075 2.625026 5.050456 12 1 0 -1.305877 1.825941 3.747301 13 1 0 -0.562734 0.861272 5.027858 14 6 0 1.279649 3.185674 2.250776 15 1 0 1.245918 4.108385 2.841795 16 1 0 2.212010 3.197279 1.673676 17 1 0 0.450826 3.209142 1.534186 18 6 0 2.669071 1.601253 4.511754 19 6 0 3.970161 1.760210 3.996067 20 6 0 5.095029 1.709307 4.819763 21 6 0 4.945845 1.497667 6.192033 22 6 0 3.668418 1.337678 6.729656 23 6 0 2.547971 1.389004 5.897194 24 1 0 1.562837 1.263547 6.340578 25 1 0 3.543153 1.174194 7.797294 26 1 0 5.819847 1.459243 6.837305 27 1 0 6.086829 1.837126 4.392846 28 1 0 4.113668 1.931262 2.930459 29 6 0 1.277213 -0.099677 -0.937509 30 1 0 1.192144 -0.979888 -1.589038 31 1 0 1.379819 0.770124 -1.601295 32 1 0 2.205940 -0.195382 -0.367806 33 1 0 -0.886553 0.058125 -0.593985 34 1 0 -0.972210 0.183125 1.731898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341188 0.000000 3 C 2.566582 1.506985 0.000000 4 H 2.714724 2.140770 1.099006 0.000000 5 C 3.555550 2.518592 1.545098 2.165911 0.000000 6 H 3.487222 2.787295 2.190385 2.512602 1.096772 7 H 4.501543 3.476683 2.197481 2.524918 1.095941 8 H 3.942393 2.776407 2.195349 3.087487 1.097146 9 Si 3.945108 2.828376 1.923780 2.438146 2.890427 10 C 4.798602 3.541737 3.138140 4.028836 3.594596 11 H 5.751374 4.547187 4.093770 4.873835 4.585735 12 H 4.426288 3.278594 3.368233 4.323711 3.956805 13 H 5.192514 3.865736 3.353017 4.320842 3.309472 14 C 4.095613 3.450074 3.106664 3.209366 4.487692 15 H 5.142800 4.451796 4.069783 4.221729 5.335348 16 H 4.201270 3.795133 3.340128 3.065617 4.763238 17 H 3.577327 3.124879 3.288788 3.501829 4.744694 18 C 5.490923 4.433603 3.106773 3.205878 3.511300 19 C 5.890560 5.066460 3.703949 3.359481 4.212164 20 C 7.206775 6.388602 4.967147 4.582177 5.220587 21 C 8.066362 7.092262 5.637823 5.468908 5.614459 22 C 7.796912 6.671262 5.276206 5.385152 5.117779 23 C 6.595214 5.415551 4.106077 4.387077 4.082920 24 H 6.687767 5.413754 4.267159 4.792632 4.110783 25 H 8.668303 7.484540 6.125805 6.332844 5.802413 26 H 9.095948 8.144273 6.674334 6.458361 6.569496 27 H 7.704751 7.031696 5.646898 5.083515 5.963976 28 H 5.380948 4.770188 3.547588 2.949741 4.340117 29 C 1.503446 2.557275 3.204838 2.792383 4.185709 30 H 2.152374 3.288485 3.992879 3.607567 4.688515 31 H 2.158231 3.249009 3.928449 3.456904 5.104581 32 H 2.175848 2.755057 2.841273 2.111498 3.765148 33 H 1.090938 2.080801 3.513158 3.788392 4.394090 34 H 2.074855 1.092461 2.200773 3.087836 2.873234 6 7 8 9 10 6 H 0.000000 7 H 1.775872 0.000000 8 H 1.765677 1.770889 0.000000 9 Si 3.868961 3.044349 3.144412 0.000000 10 C 4.617377 3.862465 3.215541 1.895095 0.000000 11 H 5.641244 4.701789 4.232174 2.507134 1.096452 12 H 4.849708 4.476946 3.484343 2.502819 1.096411 13 H 4.317229 3.493299 2.690577 2.525979 1.096169 14 C 5.289862 4.750405 4.839694 1.893245 3.094848 15 H 6.221379 5.489312 5.587402 2.506706 3.284370 16 H 5.443617 4.943496 5.326284 2.515136 4.058079 17 H 5.442571 5.228843 5.002347 2.500919 3.330812 18 C 4.478177 3.016446 3.928485 1.896488 3.099711 19 C 4.983920 3.626428 4.888933 2.881063 4.413351 20 C 5.926321 4.429476 5.884000 4.195106 5.536520 21 C 6.389107 4.702521 6.087329 4.727892 5.668920 22 C 6.011666 4.251298 5.356291 4.210049 4.729963 23 C 5.083077 3.405974 4.240156 2.901542 3.349934 24 H 5.157595 3.575169 3.979248 3.030688 2.822865 25 H 6.688361 4.917786 5.892587 5.056980 5.258066 26 H 7.284477 5.601596 7.044458 5.814950 6.711529 27 H 6.551732 5.191053 6.730801 5.035150 6.512542 28 H 4.982834 3.946920 5.145220 2.996154 4.772869 29 C 3.930658 4.943610 4.863341 4.646817 5.894277 30 H 4.187374 5.472317 5.338067 5.610429 6.771797 31 H 4.963855 5.815920 5.769391 5.047343 6.337879 32 H 3.536132 4.329164 4.627743 4.294299 5.777344 33 H 4.284801 5.409679 4.583450 4.733689 5.287178 34 H 3.248797 3.867515 2.694413 3.063732 3.136102 11 12 13 14 15 11 H 0.000000 12 H 1.766747 0.000000 13 H 1.769658 1.767109 0.000000 14 C 3.322890 3.282287 4.063177 0.000000 15 H 3.139119 3.541348 4.312057 1.096283 0.000000 16 H 4.319489 4.307670 4.940311 1.096574 1.768601 17 H 3.669306 3.145970 4.329612 1.095901 1.775007 18 C 3.298657 4.054021 3.355369 3.090777 3.331642 19 C 4.597153 5.282309 4.734958 3.509536 3.777270 20 C 5.595367 6.491178 5.724750 4.830785 4.948090 21 C 5.600646 6.720752 5.666105 5.641264 5.632886 22 C 4.603558 5.820348 4.585382 5.402006 5.353577 23 C 3.324757 4.434535 3.272726 4.258290 4.292533 24 H 2.729465 3.907800 2.530437 4.527831 4.520511 25 H 5.035594 6.351402 4.962460 6.319285 6.200301 26 H 6.594581 7.775509 6.661007 6.680584 6.625925 27 H 6.587339 7.420846 6.750720 5.432865 5.567656 28 H 5.052773 5.481770 5.235714 3.172882 3.601627 29 C 6.794153 5.685754 6.316204 4.578067 5.656138 30 H 7.725123 6.526048 7.088920 5.666015 6.747272 31 H 7.136251 6.077434 6.908509 4.547897 5.559044 32 H 6.648925 5.775180 6.155913 4.375674 5.453951 33 H 6.218223 4.706142 5.688148 4.750438 5.723340 34 H 4.156989 2.621455 3.389825 3.788853 4.643234 16 17 18 19 20 16 H 0.000000 17 H 1.766739 0.000000 18 C 3.287992 4.046211 0.000000 19 C 3.248040 4.532768 1.408558 0.000000 20 C 4.519262 5.883294 2.447819 1.395132 0.000000 21 C 5.547800 6.695512 2.831566 2.417261 1.396485 22 C 5.580517 6.391258 2.446887 2.782461 2.412679 23 C 4.606608 5.171727 1.406826 2.403061 2.784054 24 H 5.093203 5.303142 2.163885 3.396853 3.871429 25 H 6.585098 7.275302 3.426539 3.869764 3.400052 26 H 6.534548 7.746715 3.918640 3.403608 2.158325 27 H 4.925254 6.466753 3.427950 2.154909 1.087318 28 H 2.607414 4.122981 2.167085 1.088749 2.140515 29 C 4.308370 4.211944 5.875789 5.920416 7.141031 30 H 5.397606 5.277504 6.786991 6.813142 7.971010 31 H 4.160416 4.079593 6.302564 6.246648 7.477623 32 H 3.959524 4.276538 5.220391 5.097078 6.235828 33 H 4.959604 4.030708 6.410326 6.895894 8.234951 34 H 4.384948 3.349761 4.795583 5.660450 6.976786 21 22 23 24 25 21 C 0.000000 22 C 1.395154 0.000000 23 C 2.418375 1.396792 0.000000 24 H 3.394351 2.142509 1.087574 0.000000 25 H 2.156164 1.087322 2.155669 2.460011 0.000000 26 H 1.087075 2.157548 3.404984 4.290357 2.487200 27 H 2.157348 3.399829 3.871355 4.958745 4.301166 28 H 3.393875 3.870980 3.398083 4.310625 4.958298 29 C 8.175618 8.158999 7.109442 7.410162 9.113397 30 H 8.987414 8.983524 7.968286 8.249195 9.913149 31 H 8.601269 8.658207 7.614127 7.959291 9.652811 32 H 7.307871 7.406961 6.471281 6.895249 8.386461 33 H 9.063068 8.718987 7.463418 7.452565 9.554134 34 H 7.526235 6.917081 5.585294 5.369703 7.626254 26 27 28 29 30 26 H 0.000000 27 H 2.487861 0.000000 28 H 4.289206 2.457804 0.000000 29 C 9.138571 7.436148 5.208778 0.000000 30 H 9.918076 8.226569 6.118492 1.098406 0.000000 31 H 9.560267 7.695724 5.418392 1.098952 1.760089 32 H 8.228713 6.469636 4.363553 1.093734 1.770491 33 H 10.107572 8.755649 6.397857 2.196542 2.527565 34 H 8.592188 7.723108 5.509872 3.502230 4.131058 31 32 33 34 31 H 0.000000 32 H 1.770924 0.000000 33 H 2.580322 3.111099 0.000000 34 H 4.121503 3.827879 2.330814 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0298182 0.3321982 0.3124284 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9794964873 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000585 0.005680 -0.000174 Rot= 1.000000 -0.000127 0.000064 -0.000092 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) = -796.941053040 A.U. after 10 cycles NFock= 10 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 0.000164412 0.002309359 -0.000153697 2 6 -0.000339889 -0.004190797 0.000139283 3 6 -0.000042041 0.004041501 0.000081691 4 1 0.000101741 -0.002351779 -0.000170572 5 6 0.000149828 0.000113550 -0.000083253 6 1 0.000004311 -0.000012531 0.000024595 7 1 -0.000030198 -0.000031018 -0.000027976 8 1 -0.000051573 0.000002247 0.000009826 9 14 -0.000026798 0.000061722 0.000120220 10 6 0.000002812 0.000045264 0.000019563 11 1 -0.000028605 -0.000009400 0.000007156 12 1 0.000023939 -0.000005290 -0.000035576 13 1 -0.000001108 -0.000003277 0.000012146 14 6 0.000074939 -0.000004424 0.000024625 15 1 -0.000003519 -0.000023807 0.000001559 16 1 -0.000003073 0.000018522 -0.000002757 17 1 -0.000018887 0.000003303 -0.000015605 18 6 0.000005310 0.000014396 -0.000001754 19 6 -0.000006607 -0.000012167 0.000004088 20 6 0.000000231 -0.000001221 -0.000007109 21 6 -0.000001552 -0.000008645 0.000008236 22 6 0.000003194 0.000000913 -0.000002862 23 6 -0.000000120 -0.000004574 0.000005162 24 1 -0.000001198 -0.000004385 -0.000000041 25 1 -0.000000426 -0.000002180 0.000002464 26 1 -0.000001799 -0.000009629 0.000003621 27 1 -0.000000522 -0.000009316 0.000002639 28 1 0.000001283 -0.000004394 -0.000001030 29 6 0.000024397 -0.000004195 0.000016604 30 1 0.000006309 -0.000004412 0.000002422 31 1 -0.000000688 -0.000009303 -0.000001423 32 1 -0.000007952 0.000012187 0.000003894 33 1 0.000001142 -0.000005486 0.000016751 34 1 0.000002706 0.000089267 -0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190797 RMS 0.000664840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793842 RMS 0.000216393 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= -1.54D-04 DEPred=-1.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8787D-01 Trust test= 1.03D+00 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00156 0.00228 0.00305 0.00402 Eigenvalues --- 0.00832 0.01240 0.01484 0.01922 0.02005 Eigenvalues --- 0.02057 0.02074 0.02116 0.02141 0.02143 Eigenvalues --- 0.02146 0.02149 0.02595 0.03298 0.03624 Eigenvalues --- 0.04460 0.04934 0.05355 0.05397 0.05464 Eigenvalues --- 0.05529 0.05684 0.05717 0.05854 0.05861 Eigenvalues --- 0.07163 0.07266 0.12158 0.14982 0.15485 Eigenvalues --- 0.15780 0.15897 0.15929 0.15983 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16048 Eigenvalues --- 0.16166 0.16649 0.16776 0.17309 0.17973 Eigenvalues --- 0.19031 0.19817 0.19935 0.19980 0.21918 Eigenvalues --- 0.22000 0.22002 0.23454 0.23666 0.24711 Eigenvalues --- 0.28825 0.31825 0.32277 0.33827 0.33890 Eigenvalues --- 0.34038 0.34067 0.34076 0.34086 0.34098 Eigenvalues --- 0.34105 0.34130 0.34192 0.34343 0.34480 Eigenvalues --- 0.34588 0.34737 0.34925 0.34983 0.35093 Eigenvalues --- 0.35124 0.35127 0.35153 0.41321 0.41481 Eigenvalues --- 0.44817 0.45521 0.46268 0.46344 0.58207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.05753912D-06 EMin= 9.82878320D-04 Quartic linear search produced a step of 0.04705. Iteration 1 RMS(Cart)= 0.00381311 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 -0.00005 -0.00001 -0.00006 -0.00007 2.53441 R2 2.84110 0.00000 -0.00001 0.00003 0.00003 2.84113 R3 2.06157 -0.00001 0.00001 -0.00003 -0.00003 2.06155 R4 2.84779 0.00004 0.00007 0.00016 0.00024 2.84803 R5 2.06445 0.00000 0.00000 -0.00002 -0.00002 2.06444 R6 2.07682 0.00006 0.00000 0.00013 0.00013 2.07695 R7 2.91981 -0.00010 0.00001 -0.00003 -0.00001 2.91980 R8 3.63542 0.00014 -0.00008 0.00057 0.00049 3.63591 R9 2.07260 0.00000 0.00000 -0.00004 -0.00004 2.07256 R10 2.07103 -0.00004 0.00001 -0.00012 -0.00010 2.07093 R11 2.07331 0.00005 -0.00001 0.00010 0.00009 2.07340 R12 3.58121 0.00001 0.00000 0.00005 0.00005 3.58126 R13 3.57771 -0.00001 0.00002 -0.00005 -0.00003 3.57768 R14 3.58384 0.00000 0.00000 -0.00004 -0.00005 3.58380 R15 2.07199 -0.00001 0.00000 0.00000 0.00000 2.07200 R16 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R17 2.07146 0.00001 0.00000 0.00003 0.00003 2.07149 R18 2.07167 -0.00002 0.00000 -0.00006 -0.00006 2.07162 R19 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R20 2.07095 0.00003 0.00000 0.00009 0.00009 2.07104 R21 2.66179 -0.00001 0.00000 0.00001 0.00001 2.66179 R22 2.65852 0.00000 0.00000 -0.00003 -0.00003 2.65849 R23 2.63642 0.00000 0.00000 -0.00003 -0.00003 2.63639 R24 2.05744 0.00000 0.00000 0.00003 0.00003 2.05747 R25 2.63898 0.00000 0.00000 0.00003 0.00003 2.63900 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63646 0.00000 0.00000 -0.00002 -0.00002 2.63644 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63955 0.00000 0.00000 0.00003 0.00003 2.63958 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 -0.00001 -0.00001 2.05520 R32 2.07569 0.00000 -0.00001 0.00000 -0.00001 2.07568 R33 2.07672 -0.00001 0.00000 -0.00001 -0.00001 2.07670 R34 2.06686 -0.00001 0.00000 -0.00003 -0.00003 2.06683 A1 2.23329 -0.00007 -0.00001 -0.00023 -0.00023 2.23306 A2 2.04675 0.00002 0.00002 0.00003 0.00004 2.04680 A3 2.00309 0.00005 -0.00001 0.00021 0.00020 2.00329 A4 2.24312 0.00001 -0.00008 0.00007 -0.00001 2.24310 A5 2.03531 0.00005 0.00006 0.00001 0.00006 2.03537 A6 2.00291 -0.00001 0.00010 -0.00002 0.00007 2.00298 A7 1.91062 0.00002 0.00001 0.00003 0.00001 1.91063 A8 1.94102 -0.00018 -0.00042 0.00021 -0.00022 1.94080 A9 1.92807 0.00023 0.00054 -0.00003 0.00051 1.92858 A10 1.89941 -0.00065 -0.00122 0.00016 -0.00106 1.89834 A11 1.81827 0.00066 0.00122 0.00019 0.00141 1.81968 A12 1.96191 -0.00005 -0.00004 -0.00053 -0.00057 1.96135 A13 1.93509 0.00004 -0.00002 0.00009 0.00007 1.93516 A14 1.94582 0.00004 -0.00001 0.00025 0.00023 1.94605 A15 1.94158 -0.00003 -0.00002 -0.00020 -0.00022 1.94136 A16 1.88795 -0.00004 0.00004 -0.00019 -0.00015 1.88780 A17 1.87070 -0.00001 0.00001 -0.00002 -0.00001 1.87068 A18 1.87976 0.00000 0.00001 0.00007 0.00008 1.87984 A19 1.92889 -0.00002 0.00005 -0.00060 -0.00056 1.92834 A20 1.90161 0.00001 -0.00004 0.00035 0.00031 1.90192 A21 1.89934 0.00002 -0.00001 0.00030 0.00029 1.89963 A22 1.91217 0.00001 0.00002 -0.00008 -0.00006 1.91211 A23 1.91420 0.00002 -0.00005 0.00046 0.00041 1.91461 A24 1.90741 -0.00003 0.00003 -0.00043 -0.00040 1.90701 A25 1.93805 0.00006 -0.00003 0.00059 0.00056 1.93860 A26 1.93252 -0.00007 0.00009 -0.00065 -0.00057 1.93195 A27 1.96289 0.00000 -0.00004 0.00005 0.00001 1.96290 A28 1.87365 0.00001 -0.00002 -0.00004 -0.00006 1.87359 A29 1.87844 -0.00002 0.00000 -0.00003 -0.00003 1.87841 A30 1.87456 0.00002 0.00000 0.00008 0.00008 1.87464 A31 1.93983 -0.00003 0.00004 -0.00032 -0.00028 1.93956 A32 1.95052 0.00004 -0.00005 0.00018 0.00013 1.95065 A33 1.93271 0.00000 0.00003 0.00010 0.00013 1.93284 A34 1.87651 0.00000 0.00000 -0.00005 -0.00004 1.87647 A35 1.88727 0.00001 0.00000 -0.00005 -0.00005 1.88722 A36 1.87412 -0.00001 -0.00002 0.00014 0.00012 1.87423 A37 2.10491 -0.00003 0.00001 -0.00030 -0.00029 2.10463 A38 2.13272 0.00003 -0.00001 0.00027 0.00026 2.13298 A39 2.04551 0.00000 0.00000 0.00003 0.00003 2.04554 A40 2.12292 0.00000 0.00000 0.00001 0.00001 2.12292 A41 2.09187 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 A43 2.09389 0.00000 0.00000 -0.00003 -0.00002 2.09387 A44 2.09364 0.00000 0.00000 0.00002 0.00002 2.09367 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08732 0.00000 0.00000 0.00001 0.00001 2.08733 A47 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A48 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A49 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A50 2.09567 0.00000 0.00000 -0.00002 -0.00002 2.09564 A51 2.09244 0.00000 0.00000 0.00001 0.00000 2.09244 A52 2.12165 0.00000 0.00000 -0.00004 -0.00004 2.12161 A53 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09077 A54 2.07076 0.00000 0.00000 0.00005 0.00005 2.07081 A55 1.93157 0.00001 -0.00002 0.00009 0.00007 1.93163 A56 1.93917 0.00001 0.00000 0.00001 0.00002 1.93918 A57 1.96981 -0.00001 -0.00001 -0.00007 -0.00008 1.96973 A58 1.85793 0.00000 0.00000 0.00001 0.00001 1.85794 A59 1.88032 0.00000 -0.00001 0.00002 0.00001 1.88034 A60 1.88031 0.00000 0.00003 -0.00006 -0.00003 1.88028 D1 -0.03965 0.00047 0.00041 0.00084 0.00124 -0.03841 D2 -3.11185 -0.00046 -0.00082 -0.00022 -0.00104 -3.11289 D3 3.11394 0.00045 0.00063 -0.00017 0.00046 3.11440 D4 0.04173 -0.00048 -0.00060 -0.00123 -0.00183 0.03991 D5 2.19052 -0.00002 0.00018 -0.00216 -0.00198 2.18854 D6 -2.03248 -0.00001 0.00017 -0.00208 -0.00191 -2.03439 D7 0.08175 -0.00002 0.00021 -0.00220 -0.00199 0.07976 D8 -0.96282 0.00000 -0.00003 -0.00118 -0.00121 -0.96403 D9 1.09737 0.00000 -0.00004 -0.00110 -0.00115 1.09622 D10 -3.07158 0.00000 0.00000 -0.00122 -0.00122 -3.07281 D11 0.17453 -0.00179 0.00000 0.00000 0.00000 0.17453 D12 -1.92495 -0.00088 0.00180 -0.00035 0.00146 -1.92349 D13 2.16702 -0.00086 0.00176 0.00022 0.00198 2.16900 D14 -3.03538 -0.00088 0.00121 0.00104 0.00225 -3.03313 D15 1.14833 0.00003 0.00301 0.00070 0.00371 1.15203 D16 -1.04289 0.00006 0.00297 0.00127 0.00423 -1.03866 D17 1.05871 -0.00021 -0.00048 0.00040 -0.00008 1.05864 D18 -3.11988 -0.00021 -0.00046 0.00039 -0.00007 -3.11995 D19 -1.02127 -0.00021 -0.00047 0.00050 0.00004 -1.02123 D20 -1.04738 0.00030 0.00061 0.00013 0.00074 -1.04664 D21 1.05721 0.00030 0.00063 0.00012 0.00075 1.05796 D22 -3.12736 0.00030 0.00063 0.00023 0.00086 -3.12651 D23 -3.05223 -0.00009 -0.00012 0.00012 -0.00001 -3.05224 D24 -0.94764 -0.00009 -0.00010 0.00010 0.00000 -0.94764 D25 1.15097 -0.00008 -0.00010 0.00021 0.00011 1.15108 D26 1.09335 -0.00021 0.00004 -0.00222 -0.00218 1.09117 D27 -1.00854 -0.00021 0.00001 -0.00197 -0.00196 -1.01051 D28 -3.08689 -0.00019 0.00000 -0.00183 -0.00183 -3.08872 D29 -3.13960 0.00028 0.00095 -0.00210 -0.00114 -3.14074 D30 1.04170 0.00029 0.00092 -0.00185 -0.00093 1.04077 D31 -1.03666 0.00031 0.00091 -0.00171 -0.00079 -1.03745 D32 -1.08602 -0.00012 0.00021 -0.00207 -0.00185 -1.08787 D33 3.09528 -0.00012 0.00018 -0.00182 -0.00164 3.09364 D34 1.01692 -0.00010 0.00018 -0.00168 -0.00150 1.01542 D35 3.11040 0.00002 0.00001 0.00215 0.00216 3.11256 D36 -1.09309 0.00002 0.00003 0.00205 0.00208 -1.09101 D37 1.00423 0.00000 0.00006 0.00173 0.00179 1.00602 D38 -1.07722 0.00001 0.00000 0.00216 0.00216 -1.07506 D39 1.00248 0.00001 0.00002 0.00206 0.00208 1.00455 D40 3.09979 0.00000 0.00005 0.00174 0.00179 3.10158 D41 1.01636 0.00000 0.00003 0.00186 0.00188 1.01824 D42 3.09606 0.00000 0.00004 0.00176 0.00180 3.09786 D43 -1.08982 -0.00002 0.00007 0.00144 0.00151 -1.08830 D44 3.10598 -0.00002 0.00008 -0.00211 -0.00203 3.10395 D45 -1.08073 -0.00001 0.00008 -0.00227 -0.00219 -1.08292 D46 1.00786 0.00000 0.00004 -0.00190 -0.00187 1.00599 D47 0.99383 0.00000 0.00004 -0.00155 -0.00151 0.99232 D48 3.09030 0.00001 0.00004 -0.00170 -0.00166 3.08864 D49 -1.10429 0.00002 -0.00001 -0.00134 -0.00134 -1.10563 D50 -1.10390 -0.00001 0.00006 -0.00179 -0.00173 -1.10563 D51 0.99258 -0.00001 0.00006 -0.00194 -0.00188 0.99070 D52 3.08117 0.00000 0.00002 -0.00158 -0.00156 3.07961 D53 1.21768 0.00000 -0.00051 -0.00437 -0.00488 1.21280 D54 -1.91303 0.00000 -0.00054 -0.00485 -0.00539 -1.91842 D55 -2.95352 -0.00001 -0.00049 -0.00463 -0.00513 -2.95865 D56 0.19895 -0.00001 -0.00052 -0.00512 -0.00563 0.19332 D57 -0.85704 0.00000 -0.00047 -0.00472 -0.00519 -0.86223 D58 2.29543 0.00000 -0.00050 -0.00520 -0.00570 2.28973 D59 -3.13049 0.00000 -0.00002 -0.00057 -0.00059 -3.13108 D60 0.01516 0.00000 -0.00003 -0.00057 -0.00059 0.01456 D61 0.00075 0.00000 0.00001 -0.00011 -0.00011 0.00064 D62 -3.13679 0.00000 0.00000 -0.00011 -0.00011 -3.13690 D63 3.13127 0.00000 0.00001 0.00065 0.00067 3.13194 D64 -0.01337 0.00000 0.00002 0.00068 0.00070 -0.01267 D65 0.00021 0.00000 -0.00001 0.00019 0.00018 0.00039 D66 3.13875 0.00000 -0.00001 0.00021 0.00021 3.13896 D67 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D68 -3.13988 0.00000 0.00000 -0.00005 -0.00005 -3.13994 D69 3.13646 0.00000 0.00001 0.00000 0.00001 3.13647 D70 -0.00229 0.00000 0.00001 -0.00006 -0.00005 -0.00234 D71 0.00053 0.00000 0.00000 0.00004 0.00004 0.00057 D72 -3.13959 0.00000 0.00000 0.00000 -0.00001 -3.13960 D73 3.13928 0.00000 0.00000 0.00009 0.00009 3.13937 D74 -0.00084 0.00000 0.00000 0.00005 0.00005 -0.00079 D75 0.00040 0.00000 0.00000 0.00004 0.00004 0.00044 D76 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D77 3.14053 0.00000 0.00000 0.00008 0.00008 3.14061 D78 0.00038 0.00000 -0.00001 0.00004 0.00004 0.00041 D79 -0.00078 0.00000 0.00001 -0.00015 -0.00015 -0.00093 D80 -3.13936 0.00000 0.00000 -0.00018 -0.00018 -3.13954 D81 3.13937 0.00000 0.00001 -0.00012 -0.00011 3.13927 D82 0.00079 0.00000 0.00001 -0.00014 -0.00014 0.00066 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.016283 0.001800 NO RMS Displacement 0.003813 0.001200 NO Predicted change in Energy=-8.335039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062339 0.029615 -0.059735 2 6 0 0.019616 0.125282 1.277317 3 6 0 1.162888 0.082729 2.258388 4 1 0 2.115715 0.135107 1.713097 5 6 0 1.137130 -1.219050 3.090260 6 1 0 1.229672 -2.098939 2.442116 7 1 0 1.953830 -1.245274 3.820521 8 1 0 0.193593 -1.320008 3.641061 9 14 0 1.161801 1.658046 3.363060 10 6 0 -0.425622 1.743592 4.394687 11 1 0 -0.423131 2.622763 5.049867 12 1 0 -1.305747 1.822082 3.745583 13 1 0 -0.562394 0.858746 5.027110 14 6 0 1.279917 3.187729 2.253811 15 1 0 1.243643 4.109307 2.846392 16 1 0 2.213426 3.201774 1.678627 17 1 0 0.452394 3.211273 1.535650 18 6 0 2.669006 1.600948 4.512689 19 6 0 3.970431 1.755400 3.996471 20 6 0 5.095194 1.704766 4.820300 21 6 0 4.945550 1.497943 6.193268 22 6 0 3.667795 1.342437 6.731405 23 6 0 2.547435 1.393372 5.898780 24 1 0 1.562039 1.271306 6.342511 25 1 0 3.542210 1.182718 7.799576 26 1 0 5.819468 1.459733 6.838668 27 1 0 6.087269 1.828986 4.392967 28 1 0 4.114288 1.922646 2.930290 29 6 0 1.274891 -0.101146 -0.938947 30 1 0 1.189590 -0.982701 -1.588618 31 1 0 1.376600 0.767350 -1.604567 32 1 0 2.204139 -0.195328 -0.369868 33 1 0 -0.888635 0.057788 -0.593560 34 1 0 -0.971753 0.185655 1.732282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341151 0.000000 3 C 2.566656 1.507110 0.000000 4 H 2.714850 2.140941 1.099075 0.000000 5 C 3.554828 2.518496 1.545090 2.165167 0.000000 6 H 3.486067 2.787140 2.190409 2.511474 1.096749 7 H 4.501051 3.476707 2.197599 2.524459 1.095887 8 H 3.941396 2.776043 2.195220 3.086902 1.097195 9 Si 3.946661 2.829183 1.924038 2.439605 2.890105 10 C 4.797677 3.540503 3.137770 4.029460 3.594575 11 H 5.750490 4.545940 4.093847 4.875265 4.586285 12 H 4.423239 3.275371 3.366193 4.322417 3.955450 13 H 5.191699 3.864926 3.353300 4.321875 3.310137 14 C 4.099839 3.452605 3.107208 3.210830 4.487732 15 H 5.146352 4.453391 4.070085 4.223640 5.334998 16 H 4.208524 3.799823 3.341885 3.068417 4.763907 17 H 3.580551 3.126879 3.288607 3.501560 4.744832 18 C 5.492801 4.434466 3.107290 3.208199 3.510319 19 C 5.891038 5.065572 3.701495 3.358441 4.206682 20 C 7.207670 6.388191 4.965625 4.582122 5.216130 21 C 8.068568 7.093349 5.638674 5.471492 5.613802 22 C 7.800154 6.673661 5.279139 5.389807 5.120881 23 C 6.598441 5.418102 4.109404 4.391988 4.086746 24 H 6.691760 5.417437 4.272247 4.798852 4.118199 25 H 8.672250 7.487770 6.129919 6.338581 5.807802 26 H 9.098227 8.145407 6.675241 6.460952 6.568922 27 H 7.704809 7.030384 5.644056 5.081749 5.957470 28 H 5.379787 4.767513 3.542247 2.944682 4.331203 29 C 1.503461 2.557110 3.204576 2.792156 4.183681 30 H 2.152432 3.287864 3.991906 3.606732 4.685137 31 H 2.158249 3.249448 3.928969 3.457298 5.103383 32 H 2.175797 2.754660 2.840643 2.110865 3.762845 33 H 1.090924 2.080783 3.513257 3.788504 4.393696 34 H 2.074854 1.092452 2.200925 3.087941 2.874837 6 7 8 9 10 6 H 0.000000 7 H 1.775711 0.000000 8 H 1.765691 1.770939 0.000000 9 Si 3.868809 3.043985 3.143806 0.000000 10 C 4.617096 3.863260 3.215124 1.895121 0.000000 11 H 5.641507 4.703504 4.232084 2.507590 1.096453 12 H 4.847864 4.476509 3.483056 2.502404 1.096411 13 H 4.317591 3.494874 2.690654 2.526023 1.096183 14 C 5.290259 4.749764 4.839862 1.893229 3.094794 15 H 6.221410 5.488609 5.586731 2.506457 3.283333 16 H 5.445021 4.942807 5.327044 2.515220 4.058061 17 H 5.442811 5.228361 5.003223 2.501040 3.331530 18 C 4.477513 3.015221 3.926754 1.896463 3.100161 19 C 4.978324 3.619625 4.883540 2.880815 4.414069 20 C 5.921672 4.423852 5.879248 4.194915 5.537334 21 C 6.388776 4.701655 6.085697 4.727840 5.669632 22 C 6.015440 4.255253 5.358071 4.210150 4.730459 23 C 5.087363 3.410862 4.242676 2.901707 3.350226 24 H 5.165472 3.584287 3.985648 3.030987 2.822742 25 H 6.694736 4.924528 5.896620 5.057169 5.258473 26 H 7.284233 5.600842 7.042877 5.814898 6.712285 27 H 6.544514 5.183058 6.724355 5.034895 6.513451 28 H 4.973175 3.936472 5.137300 2.995745 4.773605 29 C 3.927442 4.941914 4.861204 4.649173 5.894273 30 H 4.182631 5.469167 5.334354 5.611901 6.770637 31 H 4.961132 5.815103 5.768291 5.051415 6.339724 32 H 3.532786 4.327170 4.625447 4.296071 5.777201 33 H 4.284159 5.409407 4.582745 4.734972 5.285728 34 H 3.251077 3.868764 2.696013 3.062584 3.132703 11 12 13 14 15 11 H 0.000000 12 H 1.766708 0.000000 13 H 1.769652 1.767173 0.000000 14 C 3.322272 3.282687 4.063183 0.000000 15 H 3.137396 3.541092 4.310852 1.096254 0.000000 16 H 4.318791 4.308183 4.940375 1.096574 1.768550 17 H 3.669143 3.147176 4.330643 1.095949 1.774988 18 C 3.300603 4.054136 3.355211 3.090302 3.331677 19 C 4.600582 5.282561 4.734207 3.511025 3.781394 20 C 5.598869 6.491597 5.724231 4.831395 4.951018 21 C 5.603153 6.721231 5.666211 5.640174 5.632488 22 C 4.604616 5.820766 4.586184 5.399621 5.350272 23 C 3.325104 4.434756 3.273632 4.255833 4.288735 24 H 2.727319 3.907888 2.532529 4.524349 4.514252 25 H 5.035728 6.351876 4.963799 6.316133 6.195351 26 H 6.597158 7.776063 6.661163 6.679401 6.625457 27 H 6.591427 7.421310 6.749928 5.434409 5.572474 28 H 5.056773 5.481934 5.234491 3.176747 3.609589 29 C 6.794767 5.683601 6.315920 4.583714 5.661950 30 H 7.724618 6.522823 7.087188 5.671411 6.752834 31 H 7.138843 6.077133 6.909934 4.555729 5.567529 32 H 6.649641 5.772884 6.155660 4.379836 5.458641 33 H 6.216435 4.702646 5.686817 4.754648 5.726664 34 H 4.152933 2.615879 3.387700 3.788728 4.641579 16 17 18 19 20 16 H 0.000000 17 H 1.766853 0.000000 18 C 3.286656 4.045896 0.000000 19 C 3.248302 4.533409 1.408561 0.000000 20 C 4.518377 5.883373 2.447813 1.395116 0.000000 21 C 5.545226 6.694577 2.831538 2.417242 1.396499 22 C 5.576997 6.389619 2.446857 2.782443 2.412689 23 C 4.603430 5.170190 1.406810 2.403073 2.784091 24 H 5.089482 5.301009 2.163860 3.396852 3.871459 25 H 6.580902 7.273154 3.426518 3.869747 3.400055 26 H 6.531789 7.745668 3.918613 3.403592 2.158338 27 H 4.925327 6.467364 3.427952 2.154907 1.087316 28 H 2.610768 4.124931 2.167098 1.088764 2.140510 29 C 4.317618 4.215715 5.878861 5.922082 7.143176 30 H 5.406751 5.281470 6.788951 6.813479 7.971854 31 H 4.172057 4.085080 6.307615 6.251066 7.482353 32 H 3.966954 4.278381 5.223225 5.098044 6.237500 33 H 4.966917 4.034397 6.411859 6.896434 8.235814 34 H 4.386938 3.349809 4.794668 5.658254 6.975055 21 22 23 24 25 21 C 0.000000 22 C 1.395145 0.000000 23 C 2.418391 1.396806 0.000000 24 H 3.394375 2.142547 1.087566 0.000000 25 H 2.156143 1.087323 2.155685 2.460073 0.000000 26 H 1.087076 2.157535 3.404996 4.290382 2.487164 27 H 2.157359 3.399834 3.871390 4.958773 4.301159 28 H 3.393876 3.870978 3.398101 4.310623 4.958297 29 C 8.179200 8.163591 7.113891 7.415235 9.118707 30 H 8.989915 8.987243 7.971862 8.253609 9.917764 31 H 8.606823 8.664221 7.619906 7.965199 9.659208 32 H 7.311447 7.411821 6.475938 6.900677 8.392215 33 H 9.064921 8.721611 7.465978 7.455703 9.557331 34 H 7.525754 6.917715 5.585961 5.371494 7.627716 26 27 28 29 30 26 H 0.000000 27 H 2.487874 0.000000 28 H 4.289212 2.457814 0.000000 29 C 9.142254 7.437318 5.208542 0.000000 30 H 9.920705 8.226312 6.116815 1.098402 0.000000 31 H 9.565912 7.699862 5.421676 1.098945 1.760086 32 H 8.232425 6.470019 4.361827 1.093719 1.770484 33 H 10.109506 8.755903 6.397223 2.196679 2.528197 34 H 8.591806 7.720724 5.506376 3.502161 4.130961 31 32 33 34 31 H 0.000000 32 H 1.770889 0.000000 33 H 2.580098 3.111167 0.000000 34 H 4.121613 3.827594 2.330837 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0303887 0.3320946 0.3122455 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9295375487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000175 0.000327 0.000099 Rot= 1.000000 0.000007 0.000027 0.000042 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) = -796.941053984 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 0.000203084 0.002240614 -0.000156807 2 6 -0.000302929 -0.003965572 0.000208839 3 6 0.000032468 0.003937657 0.000069302 4 1 0.000052131 -0.002231380 -0.000148978 5 6 0.000027244 0.000075117 -0.000036278 6 1 -0.000006321 -0.000018629 0.000004382 7 1 -0.000008989 -0.000009636 -0.000002719 8 1 -0.000018936 -0.000021214 0.000016117 9 14 -0.000015997 0.000026446 0.000049823 10 6 0.000014448 0.000029065 0.000014574 11 1 -0.000008432 -0.000006867 -0.000003883 12 1 0.000008008 -0.000002099 -0.000015874 13 1 -0.000001409 -0.000001209 -0.000002287 14 6 0.000034864 -0.000013059 -0.000014768 15 1 -0.000002497 0.000000351 0.000007831 16 1 -0.000005367 0.000005493 0.000002891 17 1 0.000000492 0.000004921 -0.000002189 18 6 -0.000001581 -0.000008300 -0.000001790 19 6 -0.000002482 -0.000000517 -0.000004621 20 6 0.000001664 -0.000003968 0.000003473 21 6 0.000001454 -0.000007089 0.000002077 22 6 -0.000003662 -0.000003977 -0.000001232 23 6 0.000006513 -0.000002439 0.000001296 24 1 -0.000004368 -0.000004329 0.000001656 25 1 -0.000001877 -0.000004770 0.000001440 26 1 -0.000002165 -0.000008350 0.000002936 27 1 -0.000000003 -0.000008206 0.000001954 28 1 0.000000778 -0.000003641 0.000002169 29 6 0.000008177 0.000000540 0.000005933 30 1 0.000005978 -0.000008558 -0.000002732 31 1 -0.000007425 -0.000007428 -0.000001764 32 1 -0.000003431 0.000005421 0.000002238 33 1 0.000002363 0.000008498 0.000004314 34 1 -0.000001794 0.000007114 -0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003965572 RMS 0.000637702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725995 RMS 0.000207187 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= -9.44D-07 DEPred=-8.34D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00099 0.00156 0.00228 0.00319 0.00367 Eigenvalues --- 0.00828 0.01196 0.01483 0.01942 0.02000 Eigenvalues --- 0.02057 0.02074 0.02115 0.02141 0.02143 Eigenvalues --- 0.02145 0.02149 0.02680 0.03292 0.03623 Eigenvalues --- 0.04450 0.04918 0.05322 0.05397 0.05463 Eigenvalues --- 0.05499 0.05684 0.05689 0.05831 0.05860 Eigenvalues --- 0.07164 0.07264 0.11995 0.14908 0.15321 Eigenvalues --- 0.15595 0.15896 0.15905 0.15978 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16051 Eigenvalues --- 0.16179 0.16651 0.16776 0.17504 0.17757 Eigenvalues --- 0.18870 0.19814 0.19970 0.19981 0.21908 Eigenvalues --- 0.22001 0.22002 0.23452 0.23568 0.24648 Eigenvalues --- 0.28665 0.31915 0.32306 0.33827 0.33892 Eigenvalues --- 0.34027 0.34074 0.34085 0.34098 0.34101 Eigenvalues --- 0.34107 0.34132 0.34205 0.34274 0.34480 Eigenvalues --- 0.34589 0.34729 0.34810 0.34983 0.35094 Eigenvalues --- 0.35124 0.35126 0.35153 0.41321 0.41483 Eigenvalues --- 0.44816 0.45521 0.46269 0.46345 0.58154 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.68285063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15287 -0.15287 Iteration 1 RMS(Cart)= 0.00064588 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53441 -0.00001 -0.00001 0.00000 -0.00001 2.53440 R2 2.84113 0.00000 0.00000 0.00000 0.00000 2.84113 R3 2.06155 0.00000 0.00000 -0.00001 -0.00002 2.06153 R4 2.84803 -0.00002 0.00004 -0.00008 -0.00004 2.84799 R5 2.06444 0.00000 0.00000 0.00000 -0.00001 2.06443 R6 2.07695 0.00001 0.00002 0.00001 0.00003 2.07698 R7 2.91980 -0.00003 0.00000 -0.00005 -0.00005 2.91974 R8 3.63591 0.00004 0.00007 0.00017 0.00025 3.63615 R9 2.07256 0.00001 -0.00001 0.00003 0.00002 2.07258 R10 2.07093 0.00000 -0.00002 -0.00001 -0.00003 2.07090 R11 2.07340 0.00002 0.00001 0.00004 0.00005 2.07345 R12 3.58126 -0.00001 0.00001 -0.00003 -0.00002 3.58124 R13 3.57768 0.00000 0.00000 -0.00001 -0.00001 3.57767 R14 3.58380 -0.00001 -0.00001 -0.00003 -0.00003 3.58376 R15 2.07200 -0.00001 0.00000 -0.00002 -0.00002 2.07198 R16 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R17 2.07149 0.00000 0.00000 0.00000 0.00001 2.07149 R18 2.07162 0.00000 -0.00001 0.00000 -0.00001 2.07161 R19 2.07222 -0.00001 0.00000 -0.00002 -0.00002 2.07221 R20 2.07104 0.00000 0.00001 0.00002 0.00003 2.07107 R21 2.66179 0.00000 0.00000 0.00000 0.00000 2.66179 R22 2.65849 0.00000 0.00000 0.00001 0.00000 2.65849 R23 2.63639 0.00000 0.00000 0.00001 0.00000 2.63639 R24 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63644 0.00000 0.00000 0.00001 0.00000 2.63645 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63958 0.00000 0.00000 -0.00001 0.00000 2.63958 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05520 0.00000 0.00000 0.00001 0.00001 2.05521 R32 2.07568 0.00001 0.00000 0.00002 0.00002 2.07570 R33 2.07670 -0.00001 0.00000 -0.00001 -0.00002 2.07669 R34 2.06683 0.00000 0.00000 -0.00001 -0.00001 2.06682 A1 2.23306 -0.00001 -0.00004 -0.00002 -0.00006 2.23300 A2 2.04680 0.00000 0.00001 -0.00001 0.00000 2.04679 A3 2.00329 0.00001 0.00003 0.00003 0.00006 2.00335 A4 2.24310 0.00001 0.00000 0.00001 0.00001 2.24312 A5 2.03537 0.00004 0.00001 -0.00001 0.00000 2.03537 A6 2.00298 0.00000 0.00001 0.00000 0.00001 2.00299 A7 1.91063 0.00001 0.00000 0.00000 0.00000 1.91064 A8 1.94080 -0.00018 -0.00003 0.00008 0.00005 1.94085 A9 1.92858 0.00021 0.00008 0.00001 0.00008 1.92866 A10 1.89834 -0.00059 -0.00016 0.00005 -0.00011 1.89824 A11 1.81968 0.00061 0.00022 -0.00009 0.00013 1.81981 A12 1.96135 -0.00002 -0.00009 -0.00007 -0.00015 1.96119 A13 1.93516 0.00002 0.00001 0.00008 0.00009 1.93525 A14 1.94605 0.00000 0.00004 0.00002 0.00005 1.94610 A15 1.94136 0.00003 -0.00003 0.00007 0.00003 1.94139 A16 1.88780 -0.00001 -0.00002 -0.00006 -0.00009 1.88771 A17 1.87068 -0.00002 0.00000 -0.00008 -0.00008 1.87060 A18 1.87984 -0.00002 0.00001 -0.00003 -0.00002 1.87983 A19 1.92834 0.00000 -0.00008 -0.00002 -0.00011 1.92823 A20 1.90192 -0.00001 0.00005 -0.00013 -0.00008 1.90184 A21 1.89963 0.00000 0.00004 0.00002 0.00006 1.89970 A22 1.91211 0.00000 -0.00001 0.00002 0.00001 1.91213 A23 1.91461 0.00001 0.00006 0.00008 0.00014 1.91475 A24 1.90701 -0.00001 -0.00006 0.00003 -0.00003 1.90698 A25 1.93860 0.00002 0.00009 0.00010 0.00018 1.93879 A26 1.93195 -0.00003 -0.00009 -0.00012 -0.00021 1.93175 A27 1.96290 0.00000 0.00000 -0.00002 -0.00002 1.96288 A28 1.87359 0.00000 -0.00001 0.00004 0.00003 1.87362 A29 1.87841 0.00000 0.00000 0.00001 0.00001 1.87842 A30 1.87464 0.00001 0.00001 -0.00001 0.00001 1.87464 A31 1.93956 -0.00001 -0.00004 0.00008 0.00004 1.93960 A32 1.95065 0.00001 0.00002 0.00007 0.00009 1.95074 A33 1.93284 0.00000 0.00002 -0.00013 -0.00011 1.93273 A34 1.87647 0.00000 -0.00001 0.00004 0.00004 1.87651 A35 1.88722 0.00000 -0.00001 -0.00003 -0.00004 1.88719 A36 1.87423 0.00000 0.00002 -0.00004 -0.00003 1.87421 A37 2.10463 -0.00001 -0.00004 -0.00002 -0.00007 2.10456 A38 2.13298 0.00001 0.00004 0.00002 0.00006 2.13303 A39 2.04554 0.00000 0.00000 0.00000 0.00001 2.04555 A40 2.12292 0.00000 0.00000 0.00000 0.00000 2.12293 A41 2.09186 0.00000 0.00000 -0.00001 -0.00001 2.09186 A42 2.06839 0.00000 0.00000 0.00001 0.00001 2.06840 A43 2.09387 0.00000 0.00000 0.00000 -0.00001 2.09386 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09565 0.00000 0.00000 0.00001 0.00001 2.09565 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A48 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A49 2.09510 0.00000 0.00000 0.00001 0.00001 2.09511 A50 2.09564 0.00000 0.00000 0.00000 -0.00001 2.09564 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12161 0.00000 -0.00001 -0.00001 -0.00001 2.12159 A53 2.09077 0.00000 0.00000 0.00001 0.00001 2.09078 A54 2.07081 0.00000 0.00001 -0.00001 0.00000 2.07081 A55 1.93163 0.00001 0.00001 0.00002 0.00003 1.93166 A56 1.93918 0.00000 0.00000 0.00000 0.00000 1.93918 A57 1.96973 -0.00001 -0.00001 -0.00003 -0.00004 1.96969 A58 1.85794 0.00000 0.00000 -0.00001 -0.00001 1.85794 A59 1.88034 0.00000 0.00000 -0.00001 -0.00001 1.88032 A60 1.88028 0.00001 0.00000 0.00004 0.00003 1.88032 D1 -0.03841 0.00045 0.00019 0.00039 0.00058 -0.03783 D2 -3.11289 -0.00043 -0.00016 0.00034 0.00018 -3.11271 D3 3.11440 0.00044 0.00007 -0.00004 0.00003 3.11443 D4 0.03991 -0.00044 -0.00028 -0.00008 -0.00036 0.03955 D5 2.18854 -0.00001 -0.00030 -0.00174 -0.00204 2.18650 D6 -2.03439 -0.00001 -0.00029 -0.00174 -0.00203 -2.03642 D7 0.07976 -0.00001 -0.00030 -0.00171 -0.00201 0.07775 D8 -0.96403 0.00000 -0.00019 -0.00132 -0.00150 -0.96553 D9 1.09622 0.00000 -0.00018 -0.00132 -0.00149 1.09473 D10 -3.07281 0.00000 -0.00019 -0.00129 -0.00148 -3.07429 D11 0.17453 -0.00173 0.00000 0.00000 0.00000 0.17453 D12 -1.92349 -0.00088 0.00022 -0.00012 0.00010 -1.92339 D13 2.16900 -0.00087 0.00030 -0.00010 0.00020 2.16921 D14 -3.03313 -0.00086 0.00034 0.00004 0.00039 -3.03274 D15 1.15203 -0.00001 0.00057 -0.00008 0.00049 1.15253 D16 -1.03866 -0.00001 0.00065 -0.00005 0.00059 -1.03806 D17 1.05864 -0.00020 -0.00001 -0.00003 -0.00004 1.05860 D18 -3.11995 -0.00020 -0.00001 -0.00004 -0.00005 -3.12000 D19 -1.02123 -0.00020 0.00001 -0.00002 -0.00002 -1.02124 D20 -1.04664 0.00028 0.00011 -0.00012 -0.00001 -1.04665 D21 1.05796 0.00028 0.00011 -0.00013 -0.00002 1.05794 D22 -3.12651 0.00028 0.00013 -0.00011 0.00002 -3.12649 D23 -3.05224 -0.00008 0.00000 -0.00001 -0.00001 -3.05225 D24 -0.94764 -0.00008 0.00000 -0.00002 -0.00002 -0.94766 D25 1.15108 -0.00008 0.00002 0.00000 0.00002 1.15110 D26 1.09117 -0.00019 -0.00033 -0.00017 -0.00050 1.09066 D27 -1.01051 -0.00018 -0.00030 -0.00010 -0.00040 -1.01091 D28 -3.08872 -0.00018 -0.00028 -0.00007 -0.00035 -3.08908 D29 -3.14074 0.00026 -0.00017 -0.00021 -0.00039 -3.14113 D30 1.04077 0.00027 -0.00014 -0.00014 -0.00028 1.04049 D31 -1.03745 0.00027 -0.00012 -0.00012 -0.00024 -1.03769 D32 -1.08787 -0.00009 -0.00028 -0.00023 -0.00052 -1.08839 D33 3.09364 -0.00009 -0.00025 -0.00016 -0.00041 3.09323 D34 1.01542 -0.00008 -0.00023 -0.00014 -0.00037 1.01505 D35 3.11256 0.00001 0.00033 0.00014 0.00047 3.11303 D36 -1.09101 0.00001 0.00032 0.00018 0.00049 -1.09052 D37 1.00602 0.00000 0.00027 0.00007 0.00035 1.00636 D38 -1.07506 0.00000 0.00033 -0.00002 0.00031 -1.07475 D39 1.00455 0.00000 0.00032 0.00002 0.00033 1.00489 D40 3.10158 -0.00001 0.00027 -0.00009 0.00019 3.10177 D41 1.01824 0.00000 0.00029 0.00008 0.00037 1.01861 D42 3.09786 0.00000 0.00027 0.00012 0.00039 3.09825 D43 -1.08830 -0.00001 0.00023 0.00001 0.00025 -1.08805 D44 3.10395 -0.00001 -0.00031 -0.00024 -0.00055 3.10340 D45 -1.08292 0.00000 -0.00033 -0.00008 -0.00041 -1.08333 D46 1.00599 0.00000 -0.00029 -0.00017 -0.00046 1.00554 D47 0.99232 0.00000 -0.00023 -0.00014 -0.00037 0.99195 D48 3.08864 0.00000 -0.00025 0.00002 -0.00024 3.08840 D49 -1.10563 0.00001 -0.00021 -0.00008 -0.00028 -1.10592 D50 -1.10563 -0.00001 -0.00026 -0.00027 -0.00054 -1.10616 D51 0.99070 0.00000 -0.00029 -0.00011 -0.00040 0.99030 D52 3.07961 0.00000 -0.00024 -0.00021 -0.00045 3.07916 D53 1.21280 0.00000 -0.00075 0.00092 0.00018 1.21298 D54 -1.91842 0.00000 -0.00082 0.00084 0.00002 -1.91840 D55 -2.95865 0.00000 -0.00078 0.00095 0.00017 -2.95848 D56 0.19332 0.00000 -0.00086 0.00087 0.00001 0.19333 D57 -0.86223 0.00001 -0.00079 0.00105 0.00025 -0.86198 D58 2.28973 0.00001 -0.00087 0.00097 0.00010 2.28983 D59 -3.13108 0.00000 -0.00009 -0.00005 -0.00014 -3.13122 D60 0.01456 0.00000 -0.00009 -0.00001 -0.00010 0.01447 D61 0.00064 0.00000 -0.00002 0.00002 0.00001 0.00065 D62 -3.13690 0.00000 -0.00002 0.00007 0.00005 -3.13685 D63 3.13194 0.00000 0.00010 0.00005 0.00015 3.13209 D64 -0.01267 0.00000 0.00011 0.00005 0.00016 -0.01251 D65 0.00039 0.00000 0.00003 -0.00003 0.00000 0.00038 D66 3.13896 0.00000 0.00003 -0.00002 0.00001 3.13897 D67 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D68 -3.13994 0.00000 -0.00001 0.00000 -0.00001 -3.13995 D69 3.13647 0.00000 0.00000 -0.00005 -0.00005 3.13642 D70 -0.00234 0.00000 -0.00001 -0.00005 -0.00006 -0.00240 D71 0.00057 0.00000 0.00001 -0.00001 -0.00001 0.00056 D72 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D73 3.13937 0.00000 0.00001 -0.00001 0.00000 3.13938 D74 -0.00079 0.00000 0.00001 0.00000 0.00001 -0.00079 D75 0.00044 0.00000 0.00001 0.00001 0.00001 0.00045 D76 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13973 D77 3.14061 0.00000 0.00001 -0.00001 0.00001 3.14062 D78 0.00041 0.00000 0.00001 0.00001 0.00002 0.00043 D79 -0.00093 0.00000 -0.00002 0.00002 -0.00001 -0.00094 D80 -3.13954 0.00000 -0.00003 0.00001 -0.00002 -3.13956 D81 3.13927 0.00000 -0.00002 0.00000 -0.00002 3.13925 D82 0.00066 0.00000 -0.00002 -0.00001 -0.00003 0.00063 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-8.193033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061947 0.029764 -0.059761 2 6 0 0.019506 0.125455 1.277292 3 6 0 1.162963 0.082970 2.258118 4 1 0 2.115693 0.135376 1.712626 5 6 0 1.137573 -1.218814 3.089943 6 1 0 1.230048 -2.098742 2.441821 7 1 0 1.954441 -1.245020 3.819993 8 1 0 0.194167 -1.319945 3.640990 9 14 0 1.161953 1.658192 3.363154 10 6 0 -0.425690 1.743645 4.394433 11 1 0 -0.423659 2.622864 5.049536 12 1 0 -1.305562 1.821858 3.744951 13 1 0 -0.562494 0.858812 5.026872 14 6 0 1.280344 3.187968 2.254076 15 1 0 1.243573 4.109519 2.846659 16 1 0 2.214059 3.202256 1.679248 17 1 0 0.453091 3.211340 1.535573 18 6 0 2.669045 1.600857 4.512890 19 6 0 3.970470 1.755550 3.996746 20 6 0 5.095209 1.704931 4.820610 21 6 0 4.945530 1.497881 6.193540 22 6 0 3.667769 1.342145 6.731600 23 6 0 2.547432 1.393062 5.898945 24 1 0 1.562033 1.270798 6.342624 25 1 0 3.542164 1.182270 7.799746 26 1 0 5.819420 1.459677 6.838977 27 1 0 6.087284 1.829330 4.393331 28 1 0 4.114336 1.923019 2.930601 29 6 0 1.274330 -0.101650 -0.939112 30 1 0 1.189443 -0.984333 -1.587322 31 1 0 1.375279 0.765811 -1.606182 32 1 0 2.203775 -0.194306 -0.370117 33 1 0 -0.889134 0.057921 -0.593380 34 1 0 -0.971754 0.186184 1.732440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341145 0.000000 3 C 2.566638 1.507089 0.000000 4 H 2.714846 2.140938 1.099092 0.000000 5 C 3.554793 2.518499 1.545062 2.165075 0.000000 6 H 3.486103 2.787220 2.190459 2.511448 1.096762 7 H 4.501011 3.476709 2.197601 2.524379 1.095871 8 H 3.941416 2.776105 2.195238 3.086877 1.097222 9 Si 3.946915 2.829361 1.924170 2.439843 2.890052 10 C 4.797398 3.540241 3.137754 4.029546 3.594669 11 H 5.750209 4.545687 4.093953 4.875538 4.586495 12 H 4.422388 3.274589 3.365712 4.321985 3.955203 13 H 5.191444 3.864698 3.353376 4.322068 3.310355 14 C 4.100316 3.452942 3.107219 3.210810 4.487626 15 H 5.146641 4.453539 4.070132 4.223794 5.334937 16 H 4.209566 3.800570 3.342131 3.068639 4.763899 17 H 3.580574 3.126881 3.288265 3.501021 4.744559 18 C 5.493126 4.434632 3.107453 3.208630 3.510089 19 C 5.891531 5.065842 3.701682 3.358923 4.206475 20 C 7.208185 6.388474 4.965851 4.582639 5.215972 21 C 8.068986 7.093572 5.638913 5.472019 5.613669 22 C 7.800442 6.673802 5.279359 5.390300 5.120749 23 C 6.598666 5.418202 4.109589 4.392429 4.086574 24 H 6.691857 5.417452 4.272398 4.799229 4.118041 25 H 8.672487 7.487882 6.130147 6.339072 5.807711 26 H 9.098667 8.145642 6.675492 6.461489 6.568810 27 H 7.705398 7.030705 5.644276 5.082243 5.957318 28 H 5.380385 4.767840 3.542403 2.945115 4.331007 29 C 1.503463 2.557070 3.204491 2.792094 4.183305 30 H 2.152460 3.287308 3.990895 3.605737 4.683426 31 H 2.158245 3.250014 3.929906 3.458345 5.103805 32 H 2.175766 2.754493 2.840385 2.110514 3.762767 33 H 1.090915 2.080769 3.513227 3.788489 4.393684 34 H 2.074847 1.092449 2.200910 3.087929 2.875081 6 7 8 9 10 6 H 0.000000 7 H 1.775653 0.000000 8 H 1.765667 1.770938 0.000000 9 Si 3.868855 3.043908 3.143739 0.000000 10 C 4.617152 3.863563 3.215195 1.895111 0.000000 11 H 5.641674 4.704005 4.232192 2.507716 1.096444 12 H 4.847532 4.476493 3.482947 2.502235 1.096412 13 H 4.317733 3.495372 2.690759 2.526001 1.096187 14 C 5.290282 4.749514 4.839896 1.893221 3.094793 15 H 6.221461 5.488515 5.586706 2.506478 3.283199 16 H 5.445215 4.942515 5.327165 2.515273 4.058084 17 H 5.442602 5.227979 5.003235 2.500961 3.331586 18 C 4.477395 3.014926 3.926361 1.896446 3.100291 19 C 4.978279 3.619258 4.883205 2.880744 4.414126 20 C 5.921657 4.423558 5.878910 4.194862 5.537458 21 C 6.388732 4.701473 6.085318 4.727816 5.669849 22 C 6.015346 4.255158 5.357658 4.210158 4.730746 23 C 5.087228 3.410741 4.242242 2.901738 3.350510 24 H 5.165294 3.584269 3.985201 3.031069 2.823132 25 H 6.694645 4.924534 5.896220 5.057198 5.258818 26 H 7.284206 5.600689 7.042506 5.814874 6.712513 27 H 6.544530 5.182734 6.724044 5.034823 6.513537 28 H 4.973186 3.936068 5.137041 2.995631 4.773554 29 C 3.926964 4.941551 4.860898 4.649642 5.894225 30 H 4.180616 5.467379 5.332772 5.611676 6.769927 31 H 4.961157 5.815689 5.768727 5.053331 6.340901 32 H 3.532990 4.327030 4.625426 4.295865 5.776735 33 H 4.284224 5.409384 4.582788 4.735186 5.285331 34 H 3.251467 3.868958 2.696360 3.062472 3.132104 11 12 13 14 15 11 H 0.000000 12 H 1.766721 0.000000 13 H 1.769652 1.767181 0.000000 14 C 3.322283 3.282662 4.063178 0.000000 15 H 3.137271 3.540961 4.310719 1.096249 0.000000 16 H 4.318806 4.308173 4.940401 1.096565 1.768563 17 H 3.669187 3.147201 4.330701 1.095965 1.774974 18 C 3.301107 4.054142 3.355243 3.090251 3.331919 19 C 4.600974 5.282452 4.734243 3.510769 3.781513 20 C 5.599367 6.491577 5.724339 4.831116 4.951124 21 C 5.603796 6.721361 5.666379 5.639979 5.632651 22 C 4.605363 5.821015 4.586375 5.399545 5.350501 23 C 3.325852 4.434988 3.273771 4.255851 4.289014 24 H 2.728211 3.908282 2.532696 4.524501 4.514590 25 H 5.036539 6.352234 4.964038 6.316099 6.195594 26 H 6.597813 7.776216 6.661351 6.679186 6.625606 27 H 6.591864 7.421227 6.750024 5.434057 5.572521 28 H 5.056982 5.481669 5.234466 3.176365 3.609586 29 C 6.794855 5.682972 6.315804 4.584548 5.662769 30 H 7.724108 6.521725 7.086186 5.672098 6.753550 31 H 7.140266 6.077562 6.910934 4.558229 5.570055 32 H 6.649247 5.771841 6.155387 4.379371 5.458254 33 H 6.215956 4.701703 5.686419 4.755191 5.726932 34 H 4.152221 2.614777 3.387212 3.788767 4.641305 16 17 18 19 20 16 H 0.000000 17 H 1.766842 0.000000 18 C 3.286490 4.045803 0.000000 19 C 3.247881 4.533061 1.408559 0.000000 20 C 4.517871 5.883025 2.447814 1.395117 0.000000 21 C 5.544787 6.694371 2.831532 2.417238 1.396500 22 C 5.576697 6.389581 2.446847 2.782437 2.412692 23 C 4.603277 5.170243 1.406811 2.403080 2.784104 24 H 5.089473 5.301244 2.163872 3.396865 3.871476 25 H 6.580631 7.273195 3.426511 3.869742 3.400055 26 H 6.531310 7.745444 3.918606 3.403592 2.158342 27 H 4.924737 6.466904 3.427951 2.154907 1.087316 28 H 2.610246 4.124390 2.167093 1.088765 2.140515 29 C 4.319108 4.215970 5.879463 5.922926 7.144035 30 H 5.408128 5.281889 6.788594 6.813434 7.971745 31 H 4.175388 4.086767 6.309847 6.253591 7.484883 32 H 3.966943 4.277262 5.223298 5.098298 6.237879 33 H 4.968047 4.034608 6.412120 6.896880 8.236278 34 H 4.387359 3.349703 4.794540 5.658230 6.975057 21 22 23 24 25 21 C 0.000000 22 C 1.395147 0.000000 23 C 2.418398 1.396805 0.000000 24 H 3.394384 2.142550 1.087571 0.000000 25 H 2.156140 1.087323 2.155683 2.460074 0.000000 26 H 1.087075 2.157532 3.404997 4.290383 2.487152 27 H 2.157363 3.399838 3.871402 4.958790 4.301161 28 H 3.393877 3.870973 3.398104 4.310631 4.958292 29 C 8.179911 8.164124 7.114350 7.415528 9.119164 30 H 8.989515 8.986605 7.971219 8.252786 9.916980 31 H 8.609198 8.666388 7.621962 7.967019 9.661279 32 H 7.311793 7.412041 6.476031 6.900670 8.392431 33 H 9.065268 8.721808 7.466115 7.455698 9.557465 34 H 7.525703 6.917588 5.585784 5.371243 7.627571 26 27 28 29 30 26 H 0.000000 27 H 2.487887 0.000000 28 H 4.289219 2.457820 0.000000 29 C 9.142989 7.438290 5.209568 0.000000 30 H 9.920301 8.226405 6.117133 1.098413 0.000000 31 H 9.568310 7.702481 5.424386 1.098936 1.760084 32 H 8.232836 6.470485 4.362115 1.093713 1.770480 33 H 10.109874 8.756459 6.397792 2.196718 2.528773 34 H 8.591772 7.720769 5.506405 3.502133 4.130581 31 32 33 34 31 H 0.000000 32 H 1.770900 0.000000 33 H 2.579620 3.111197 0.000000 34 H 4.122005 3.827467 2.330819 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0304865 0.3320609 0.3122234 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9200544918 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000016 0.000218 0.000020 Rot= 1.000000 -0.000009 0.000002 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) = -796.941054106 A.U. after 6 cycles NFock= 6 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 0.000213414 0.002205187 -0.000154789 2 6 -0.000311184 -0.003925491 0.000214036 3 6 0.000061049 0.003949101 0.000093079 4 1 0.000041983 -0.002219429 -0.000140881 5 6 -0.000001982 0.000039024 -0.000027493 6 1 -0.000007310 -0.000009151 -0.000000735 7 1 -0.000001918 -0.000002221 0.000004772 8 1 -0.000006553 -0.000016054 0.000010763 9 14 -0.000008925 0.000005010 0.000017301 10 6 0.000014811 0.000017656 0.000009700 11 1 -0.000002708 -0.000002745 -0.000004783 12 1 0.000001987 0.000000010 -0.000008190 13 1 -0.000002965 0.000000400 -0.000004189 14 6 0.000012422 -0.000011538 -0.000023419 15 1 0.000001141 0.000003005 0.000009879 16 1 -0.000000398 0.000003629 0.000004410 17 1 0.000006587 0.000006940 0.000001824 18 6 -0.000002165 -0.000005023 -0.000000551 19 6 -0.000000118 0.000001461 -0.000003242 20 6 -0.000000018 -0.000006777 0.000003791 21 6 0.000000138 -0.000006920 0.000001231 22 6 -0.000002822 -0.000004566 0.000001340 23 6 0.000005034 -0.000004583 -0.000001059 24 1 -0.000003209 -0.000002560 0.000000143 25 1 -0.000001984 -0.000005399 0.000001124 26 1 -0.000001611 -0.000007881 0.000002707 27 1 0.000000589 -0.000007716 0.000002248 28 1 0.000001490 -0.000005677 0.000003307 29 6 0.000002432 0.000009244 0.000002740 30 1 0.000002700 -0.000006189 -0.000002558 31 1 -0.000005273 -0.000005138 -0.000001057 32 1 -0.000000683 0.000003200 -0.000001135 33 1 0.000000625 0.000012062 -0.000001985 34 1 -0.000004579 -0.000000873 -0.000008329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949101 RMS 0.000634358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718508 RMS 0.000206197 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= -1.21D-07 DEPred=-8.19D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 5.00D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00100 0.00156 0.00208 0.00234 0.00350 Eigenvalues --- 0.00824 0.01287 0.01480 0.01863 0.01985 Eigenvalues --- 0.02061 0.02075 0.02115 0.02141 0.02143 Eigenvalues --- 0.02146 0.02149 0.02624 0.03293 0.03608 Eigenvalues --- 0.04306 0.04902 0.05179 0.05394 0.05455 Eigenvalues --- 0.05475 0.05603 0.05717 0.05811 0.05860 Eigenvalues --- 0.07162 0.07270 0.11771 0.14172 0.15170 Eigenvalues --- 0.15772 0.15888 0.15913 0.15989 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16019 0.16077 Eigenvalues --- 0.16213 0.16469 0.16771 0.17225 0.18566 Eigenvalues --- 0.19255 0.19813 0.19965 0.20086 0.21998 Eigenvalues --- 0.22002 0.22180 0.23455 0.23721 0.24685 Eigenvalues --- 0.28656 0.31895 0.32301 0.33826 0.33896 Eigenvalues --- 0.33914 0.34064 0.34085 0.34086 0.34099 Eigenvalues --- 0.34105 0.34132 0.34169 0.34458 0.34557 Eigenvalues --- 0.34599 0.34638 0.34763 0.34992 0.35091 Eigenvalues --- 0.35123 0.35127 0.35153 0.41321 0.41486 Eigenvalues --- 0.44819 0.45523 0.46269 0.46345 0.58278 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.48978262D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18859 -1.32725 0.13865 Iteration 1 RMS(Cart)= 0.00075303 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 0.00000 0.00000 0.00002 0.00001 2.53441 R2 2.84113 0.00000 0.00000 -0.00001 0.00000 2.84113 R3 2.06153 0.00000 -0.00002 0.00001 0.00000 2.06153 R4 2.84799 -0.00001 -0.00008 0.00003 -0.00005 2.84794 R5 2.06443 0.00000 0.00000 0.00001 0.00000 2.06443 R6 2.07698 0.00000 0.00002 -0.00001 0.00000 2.07699 R7 2.91974 -0.00001 -0.00006 -0.00002 -0.00008 2.91966 R8 3.63615 0.00000 0.00023 -0.00009 0.00014 3.63629 R9 2.07258 0.00001 0.00003 0.00000 0.00003 2.07261 R10 2.07090 0.00001 -0.00002 0.00003 0.00001 2.07090 R11 2.07345 0.00001 0.00005 0.00000 0.00004 2.07349 R12 3.58124 -0.00001 -0.00003 -0.00003 -0.00006 3.58118 R13 3.57767 0.00000 -0.00001 0.00003 0.00002 3.57769 R14 3.58376 0.00000 -0.00003 -0.00001 -0.00004 3.58372 R15 2.07198 -0.00001 -0.00002 -0.00001 -0.00003 2.07195 R16 2.07192 0.00000 0.00000 0.00001 0.00001 2.07193 R17 2.07149 0.00000 0.00000 0.00000 0.00000 2.07150 R18 2.07161 0.00001 0.00000 0.00002 0.00001 2.07162 R19 2.07221 -0.00001 -0.00002 0.00000 -0.00002 2.07218 R20 2.07107 0.00000 0.00002 -0.00002 0.00001 2.07108 R21 2.66179 0.00000 0.00000 0.00000 0.00000 2.66179 R22 2.65849 0.00000 0.00001 -0.00001 0.00000 2.65848 R23 2.63639 0.00000 0.00001 0.00000 0.00000 2.63639 R24 2.05747 0.00000 0.00000 -0.00001 -0.00001 2.05746 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63645 0.00000 0.00001 0.00000 0.00000 2.63645 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 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 2.05521 0.00000 0.00001 0.00000 0.00001 2.05522 R32 2.07570 0.00001 0.00003 0.00002 0.00005 2.07574 R33 2.07669 -0.00001 -0.00002 -0.00002 -0.00004 2.07665 R34 2.06682 0.00000 -0.00001 0.00000 -0.00002 2.06680 A1 2.23300 0.00000 -0.00004 0.00007 0.00003 2.23303 A2 2.04679 0.00000 -0.00001 -0.00002 -0.00002 2.04677 A3 2.00335 0.00000 0.00005 -0.00005 0.00000 2.00335 A4 2.24312 0.00001 0.00001 0.00001 0.00003 2.24314 A5 2.03537 0.00004 -0.00001 -0.00006 -0.00007 2.03530 A6 2.00299 0.00000 0.00000 0.00005 0.00005 2.00304 A7 1.91064 0.00002 0.00000 0.00003 0.00003 1.91067 A8 1.94085 -0.00019 0.00009 0.00005 0.00014 1.94098 A9 1.92866 0.00020 0.00003 -0.00007 -0.00004 1.92863 A10 1.89824 -0.00059 0.00002 -0.00007 -0.00005 1.89818 A11 1.81981 0.00060 -0.00004 -0.00002 -0.00007 1.81975 A12 1.96119 -0.00001 -0.00010 0.00008 -0.00003 1.96117 A13 1.93525 0.00001 0.00010 -0.00001 0.00009 1.93534 A14 1.94610 0.00000 0.00003 -0.00004 -0.00001 1.94610 A15 1.94139 0.00003 0.00007 0.00010 0.00016 1.94156 A16 1.88771 0.00000 -0.00008 0.00001 -0.00007 1.88764 A17 1.87060 -0.00002 -0.00010 -0.00002 -0.00012 1.87048 A18 1.87983 -0.00001 -0.00003 -0.00005 -0.00008 1.87975 A19 1.92823 0.00000 -0.00005 -0.00003 -0.00008 1.92815 A20 1.90184 0.00000 -0.00014 0.00000 -0.00014 1.90170 A21 1.89970 0.00000 0.00003 0.00001 0.00004 1.89974 A22 1.91213 0.00000 0.00002 0.00000 0.00002 1.91215 A23 1.91475 0.00000 0.00011 0.00003 0.00014 1.91489 A24 1.90698 0.00000 0.00002 -0.00001 0.00002 1.90700 A25 1.93879 0.00001 0.00014 0.00005 0.00019 1.93898 A26 1.93175 -0.00001 -0.00017 -0.00004 -0.00021 1.93154 A27 1.96288 0.00000 -0.00002 0.00001 -0.00002 1.96286 A28 1.87362 0.00000 0.00004 -0.00001 0.00004 1.87365 A29 1.87842 0.00000 0.00001 0.00003 0.00004 1.87845 A30 1.87464 0.00000 0.00000 -0.00003 -0.00003 1.87461 A31 1.93960 -0.00001 0.00009 -0.00010 -0.00001 1.93959 A32 1.95074 0.00001 0.00009 0.00001 0.00010 1.95084 A33 1.93273 0.00001 -0.00015 0.00008 -0.00006 1.93267 A34 1.87651 0.00000 0.00005 -0.00002 0.00003 1.87653 A35 1.88719 0.00000 -0.00004 -0.00001 -0.00004 1.88714 A36 1.87421 0.00000 -0.00005 0.00003 -0.00001 1.87419 A37 2.10456 0.00000 -0.00004 -0.00001 -0.00005 2.10451 A38 2.13303 0.00000 0.00003 0.00001 0.00004 2.13308 A39 2.04555 0.00000 0.00001 0.00000 0.00001 2.04556 A40 2.12293 0.00000 0.00000 -0.00001 -0.00001 2.12292 A41 2.09186 0.00000 -0.00001 0.00001 0.00000 2.09186 A42 2.06840 0.00000 0.00001 0.00000 0.00000 2.06840 A43 2.09386 0.00000 0.00000 0.00001 0.00000 2.09386 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09565 0.00000 0.00001 0.00000 0.00000 2.09566 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09759 0.00000 0.00001 0.00000 0.00001 2.09760 A48 2.09826 0.00000 -0.00001 0.00000 -0.00001 2.09826 A49 2.09511 0.00000 0.00001 -0.00001 0.00000 2.09511 A50 2.09564 0.00000 -0.00001 0.00000 0.00000 2.09563 A51 2.09244 0.00000 0.00000 0.00001 0.00000 2.09244 A52 2.12159 0.00000 -0.00001 0.00001 0.00000 2.12159 A53 2.09078 0.00000 0.00002 -0.00002 0.00000 2.09077 A54 2.07081 0.00000 -0.00001 0.00001 0.00000 2.07081 A55 1.93166 0.00000 0.00002 -0.00003 -0.00001 1.93165 A56 1.93918 0.00000 0.00000 -0.00001 -0.00001 1.93917 A57 1.96969 0.00000 -0.00004 0.00005 0.00002 1.96971 A58 1.85794 0.00000 -0.00001 -0.00001 -0.00002 1.85792 A59 1.88032 0.00000 -0.00002 -0.00002 -0.00004 1.88029 A60 1.88032 0.00000 0.00005 0.00002 0.00006 1.88038 D1 -0.03783 0.00044 0.00052 -0.00008 0.00044 -0.03739 D2 -3.11271 -0.00043 0.00036 -0.00002 0.00034 -3.11237 D3 3.11443 0.00044 -0.00002 0.00002 -0.00001 3.11442 D4 0.03955 -0.00044 -0.00018 0.00008 -0.00010 0.03944 D5 2.18650 -0.00001 -0.00215 -0.00068 -0.00283 2.18367 D6 -2.03642 -0.00001 -0.00215 -0.00072 -0.00287 -2.03930 D7 0.07775 -0.00001 -0.00212 -0.00067 -0.00279 0.07496 D8 -0.96553 0.00000 -0.00162 -0.00078 -0.00240 -0.96793 D9 1.09473 0.00000 -0.00162 -0.00082 -0.00244 1.09229 D10 -3.07429 0.00000 -0.00159 -0.00077 -0.00236 -3.07664 D11 0.17453 -0.00172 0.00000 0.00000 0.00000 0.17453 D12 -1.92339 -0.00088 -0.00008 0.00004 -0.00004 -1.92343 D13 2.16921 -0.00088 -0.00003 -0.00005 -0.00008 2.16913 D14 -3.03274 -0.00086 0.00015 -0.00006 0.00009 -3.03265 D15 1.15253 -0.00002 0.00007 -0.00002 0.00005 1.15257 D16 -1.03806 -0.00002 0.00012 -0.00011 0.00001 -1.03805 D17 1.05860 -0.00020 -0.00004 -0.00001 -0.00005 1.05854 D18 -3.12000 -0.00020 -0.00005 -0.00003 -0.00008 -3.12009 D19 -1.02124 -0.00020 -0.00002 -0.00005 -0.00007 -1.02132 D20 -1.04665 0.00028 -0.00011 -0.00003 -0.00014 -1.04679 D21 1.05794 0.00028 -0.00012 -0.00005 -0.00018 1.05776 D22 -3.12649 0.00028 -0.00010 -0.00007 -0.00016 -3.12665 D23 -3.05225 -0.00008 -0.00001 -0.00001 -0.00002 -3.05226 D24 -0.94766 -0.00008 -0.00002 -0.00002 -0.00005 -0.94771 D25 1.15110 -0.00008 0.00000 -0.00004 -0.00004 1.15106 D26 1.09066 -0.00018 -0.00029 0.00000 -0.00029 1.09038 D27 -1.01091 -0.00018 -0.00020 0.00003 -0.00018 -1.01108 D28 -3.08908 -0.00018 -0.00017 0.00003 -0.00014 -3.08922 D29 -3.14113 0.00026 -0.00030 -0.00001 -0.00031 -3.14144 D30 1.04049 0.00027 -0.00021 0.00002 -0.00019 1.04029 D31 -1.03769 0.00027 -0.00017 0.00002 -0.00016 -1.03784 D32 -1.08839 -0.00009 -0.00036 -0.00006 -0.00042 -1.08881 D33 3.09323 -0.00008 -0.00026 -0.00004 -0.00031 3.09292 D34 1.01505 -0.00008 -0.00023 -0.00004 -0.00027 1.01478 D35 3.11303 0.00000 0.00026 0.00018 0.00044 3.11347 D36 -1.09052 0.00001 0.00030 0.00017 0.00047 -1.09005 D37 1.00636 0.00000 0.00016 0.00011 0.00027 1.00663 D38 -1.07475 0.00000 0.00007 0.00016 0.00023 -1.07452 D39 1.00489 0.00000 0.00011 0.00015 0.00026 1.00515 D40 3.10177 -0.00001 -0.00003 0.00009 0.00006 3.10183 D41 1.01861 0.00000 0.00018 0.00017 0.00035 1.01896 D42 3.09825 0.00000 0.00022 0.00016 0.00038 3.09863 D43 -1.08805 0.00000 0.00008 0.00010 0.00018 -1.08787 D44 3.10340 0.00000 -0.00037 -0.00019 -0.00056 3.10284 D45 -1.08333 0.00000 -0.00019 -0.00028 -0.00046 -1.08379 D46 1.00554 0.00000 -0.00028 -0.00017 -0.00046 1.00508 D47 0.99195 0.00000 -0.00023 -0.00015 -0.00039 0.99156 D48 3.08840 0.00000 -0.00005 -0.00024 -0.00029 3.08811 D49 -1.10592 0.00000 -0.00015 -0.00013 -0.00029 -1.10620 D50 -1.10616 0.00000 -0.00040 -0.00019 -0.00058 -1.10675 D51 0.99030 0.00000 -0.00021 -0.00027 -0.00049 0.98981 D52 3.07916 0.00000 -0.00031 -0.00017 -0.00048 3.07868 D53 1.21298 0.00000 0.00089 -0.00042 0.00047 1.21345 D54 -1.91840 0.00000 0.00077 -0.00038 0.00039 -1.91801 D55 -2.95848 0.00000 0.00091 -0.00043 0.00048 -2.95800 D56 0.19333 0.00000 0.00080 -0.00039 0.00041 0.19374 D57 -0.86198 0.00000 0.00102 -0.00042 0.00060 -0.86137 D58 2.28983 0.00000 0.00091 -0.00038 0.00053 2.29036 D59 -3.13122 0.00000 -0.00009 0.00001 -0.00008 -3.13131 D60 0.01447 0.00000 -0.00003 -0.00009 -0.00013 0.01434 D61 0.00065 0.00000 0.00002 -0.00003 -0.00001 0.00064 D62 -3.13685 0.00000 0.00008 -0.00013 -0.00005 -3.13690 D63 3.13209 0.00000 0.00009 0.00004 0.00012 3.13221 D64 -0.01251 0.00000 0.00009 0.00000 0.00009 -0.01242 D65 0.00038 0.00000 -0.00003 0.00007 0.00005 0.00043 D66 3.13897 0.00000 -0.00002 0.00004 0.00002 3.13899 D67 -0.00113 0.00000 0.00000 -0.00003 -0.00004 -0.00117 D68 -3.13995 0.00000 -0.00001 -0.00001 -0.00002 -3.13997 D69 3.13642 0.00000 -0.00006 0.00007 0.00001 3.13643 D70 -0.00240 0.00000 -0.00006 0.00008 0.00002 -0.00237 D71 0.00056 0.00000 -0.00001 0.00006 0.00004 0.00061 D72 -3.13960 0.00000 0.00000 0.00004 0.00004 -3.13956 D73 3.13938 0.00000 -0.00001 0.00004 0.00003 3.13940 D74 -0.00079 0.00000 0.00000 0.00002 0.00002 -0.00076 D75 0.00045 0.00000 0.00001 -0.00002 -0.00001 0.00044 D76 -3.13973 0.00000 0.00003 -0.00003 0.00000 -3.13974 D77 3.14062 0.00000 0.00000 0.00000 0.00000 3.14061 D78 0.00043 0.00000 0.00001 -0.00001 0.00000 0.00043 D79 -0.00094 0.00000 0.00001 -0.00005 -0.00004 -0.00097 D80 -3.13956 0.00000 0.00000 -0.00001 -0.00001 -3.13956 D81 3.13925 0.00000 0.00000 -0.00004 -0.00004 3.13921 D82 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004188 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-5.440973D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061698 0.030104 -0.059683 2 6 0 0.019419 0.125631 1.277393 3 6 0 1.162946 0.083014 2.258091 4 1 0 2.115646 0.135474 1.712547 5 6 0 1.137755 -1.218744 3.089882 6 1 0 1.230120 -2.098735 2.441799 7 1 0 1.954793 -1.244949 3.819747 8 1 0 0.194507 -1.320054 3.641214 9 14 0 1.162085 1.658253 3.363231 10 6 0 -0.425725 1.743863 4.394182 11 1 0 -0.424077 2.623209 5.049091 12 1 0 -1.305358 1.821769 3.744331 13 1 0 -0.562634 0.859118 5.026724 14 6 0 1.280774 3.187910 2.254002 15 1 0 1.243532 4.109532 2.846456 16 1 0 2.214697 3.202334 1.679540 17 1 0 0.453799 3.211031 1.535165 18 6 0 2.669092 1.600757 4.513035 19 6 0 3.970498 1.755908 3.996982 20 6 0 5.095218 1.705287 4.820875 21 6 0 4.945532 1.497818 6.193741 22 6 0 3.667787 1.341614 6.731703 23 6 0 2.547474 1.392492 5.899016 24 1 0 1.562081 1.269850 6.342616 25 1 0 3.542180 1.181405 7.799799 26 1 0 5.819399 1.459647 6.839210 27 1 0 6.087280 1.830027 4.393665 28 1 0 4.114365 1.923699 2.930893 29 6 0 1.273916 -0.101733 -0.939194 30 1 0 1.189848 -0.985927 -1.585489 31 1 0 1.373536 0.764387 -1.608170 32 1 0 2.203678 -0.192089 -0.370363 33 1 0 -0.889457 0.058337 -0.593161 34 1 0 -0.971817 0.186407 1.732592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341151 0.000000 3 C 2.566637 1.507063 0.000000 4 H 2.714886 2.140940 1.099094 0.000000 5 C 3.554895 2.518559 1.545020 2.165001 0.000000 6 H 3.486342 2.787373 2.190501 2.511505 1.096780 7 H 4.501061 3.476741 2.197562 2.524229 1.095875 8 H 3.941726 2.776384 2.195336 3.086922 1.097245 9 Si 3.946905 2.829370 1.924243 2.439855 2.890056 10 C 4.797027 3.539944 3.137703 4.029473 3.594818 11 H 5.749760 4.545359 4.094009 4.875607 4.586766 12 H 4.421473 3.273789 3.365219 4.321458 3.954974 13 H 5.191204 3.864489 3.353400 4.322108 3.310618 14 C 4.100125 3.452873 3.107133 3.210538 4.487510 15 H 5.146272 4.453299 4.070075 4.223680 5.334883 16 H 4.209911 3.800930 3.342313 3.068637 4.763907 17 H 3.579885 3.126471 3.287856 3.500321 4.744244 18 C 5.493197 4.434652 3.107538 3.208752 3.509978 19 C 5.891829 5.066063 3.701981 3.359305 4.206640 20 C 7.208496 6.388686 4.966125 4.582998 5.216111 21 C 8.069160 7.093657 5.639058 5.472234 5.613628 22 C 7.800440 6.673732 5.279347 5.390347 5.120484 23 C 6.598582 5.418063 4.109500 4.392391 4.086209 24 H 6.691603 5.417151 4.272146 4.799040 4.117455 25 H 8.672411 7.487742 6.130069 6.339055 5.807349 26 H 9.098871 8.145747 6.675653 6.461726 6.568793 27 H 7.705821 7.031007 5.644626 5.082695 5.957572 28 H 5.380833 4.768196 3.542831 2.945674 4.331331 29 C 1.503461 2.557092 3.204540 2.792223 4.183265 30 H 2.152470 3.286573 3.989545 3.604398 4.681454 31 H 2.158218 3.250864 3.931487 3.460263 5.104909 32 H 2.175769 2.754457 2.840347 2.110346 3.763443 33 H 1.090913 2.080758 3.513204 3.788520 4.393783 34 H 2.074809 1.092450 2.200920 3.087948 2.875235 6 7 8 9 10 6 H 0.000000 7 H 1.775625 0.000000 8 H 1.765625 1.770910 0.000000 9 Si 3.868930 3.043907 3.143850 0.000000 10 C 4.617270 3.863915 3.215469 1.895081 0.000000 11 H 5.641905 4.704567 4.232503 2.507823 1.096429 12 H 4.847224 4.476497 3.482998 2.502049 1.096417 13 H 4.317951 3.495902 2.691039 2.525962 1.096188 14 C 5.290222 4.749326 4.840048 1.893231 3.094798 15 H 6.221455 5.488501 5.586814 2.506483 3.283026 16 H 5.445344 4.942304 5.327413 2.515352 4.058109 17 H 5.442267 5.227624 5.003339 2.500923 3.331685 18 C 4.477377 3.014782 3.926166 1.896424 3.100402 19 C 4.978608 3.619339 4.883258 2.880687 4.414146 20 C 5.921957 4.423620 5.878882 4.194815 5.537541 21 C 6.388783 4.701397 6.085067 4.727790 5.670040 22 C 6.015105 4.254896 5.357170 4.210155 4.731030 23 C 5.086889 3.410385 4.241701 2.901748 3.350806 24 H 5.164681 3.583755 3.984399 3.031104 2.823553 25 H 6.694259 4.924206 5.895595 5.057210 5.259168 26 H 7.284284 5.600641 7.042253 5.814848 6.712713 27 H 6.544995 5.182886 6.724133 5.034763 6.513574 28 H 4.973737 3.936259 5.137292 2.995552 4.773465 29 C 3.926965 4.941463 4.861025 4.649830 5.894057 30 H 4.178399 5.465237 5.331113 5.610908 6.768922 31 H 4.961884 5.817008 5.769838 5.055545 6.342314 32 H 3.534314 4.327526 4.626210 4.295160 5.776033 33 H 4.284454 5.409443 4.583106 4.735144 5.284850 34 H 3.251672 3.869114 2.696771 3.062491 3.131765 11 12 13 14 15 11 H 0.000000 12 H 1.766737 0.000000 13 H 1.769665 1.767164 0.000000 14 C 3.322337 3.282605 4.063177 0.000000 15 H 3.137144 3.540745 4.310568 1.096255 0.000000 16 H 4.318841 4.308144 4.940433 1.096553 1.768577 17 H 3.669316 3.147236 4.330776 1.095969 1.774956 18 C 3.301584 4.054134 3.355288 3.090260 3.332215 19 C 4.601242 5.282312 4.734330 3.510445 3.781481 20 C 5.599757 6.491524 5.724479 4.830837 4.951182 21 C 5.604412 6.721472 5.666548 5.639894 5.632954 22 C 4.606194 5.821263 4.586525 5.399671 5.351030 23 C 3.326734 4.435230 3.273859 4.256076 4.289603 24 H 2.729397 3.908696 2.532722 4.524914 4.515351 25 H 5.037498 6.352598 4.964202 6.316318 6.196233 26 H 6.598439 7.776347 6.661538 6.679083 6.625899 27 H 6.592154 7.421105 6.750169 5.433646 5.572422 28 H 5.057028 5.481374 5.234516 3.175791 3.609249 29 C 6.794707 5.682246 6.315721 4.584572 5.662758 30 H 7.723229 6.520444 7.084967 5.671938 6.753423 31 H 7.141831 6.078140 6.912276 4.560531 5.572306 32 H 6.648419 5.770585 6.155166 4.377607 5.456533 33 H 6.215315 4.700691 5.686051 4.755046 5.726499 34 H 4.151769 2.613953 3.386928 3.788806 4.641053 16 17 18 19 20 16 H 0.000000 17 H 1.766828 0.000000 18 C 3.286368 4.045765 0.000000 19 C 3.247388 4.532670 1.408559 0.000000 20 C 4.517359 5.882680 2.447811 1.395119 0.000000 21 C 5.544443 6.694259 2.831528 2.417241 1.396500 22 C 5.576567 6.389714 2.446842 2.782440 2.412692 23 C 4.603287 5.170470 1.406809 2.403081 2.784103 24 H 5.089664 5.301703 2.163872 3.396869 3.871481 25 H 6.580573 7.273453 3.426508 3.869745 3.400055 26 H 6.530929 7.745316 3.918602 3.403596 2.158346 27 H 4.924084 6.466398 3.427947 2.154906 1.087315 28 H 2.609508 4.123714 2.167089 1.088760 2.140516 29 C 4.319688 4.215382 5.879778 5.923531 7.144653 30 H 5.408536 5.281544 6.787569 6.812757 7.970950 31 H 4.178537 4.088096 6.312458 6.256601 7.487912 32 H 3.965392 4.274849 5.222881 5.098044 6.237787 33 H 4.968467 4.034053 6.412142 6.897124 8.236538 34 H 4.387768 3.349583 4.794525 5.658380 6.975199 21 22 23 24 25 21 C 0.000000 22 C 1.395148 0.000000 23 C 2.418396 1.396802 0.000000 24 H 3.394389 2.142554 1.087576 0.000000 25 H 2.156140 1.087324 2.155683 2.460081 0.000000 26 H 1.087075 2.157528 3.404992 4.290384 2.487143 27 H 2.157365 3.399841 3.871401 4.958794 4.301162 28 H 3.393876 3.870970 3.398100 4.310629 4.958290 29 C 8.180348 8.164345 7.114477 7.415459 9.119291 30 H 8.988358 8.985172 7.969809 8.251178 9.915363 31 H 8.612021 8.668925 7.624336 7.969068 9.663685 32 H 7.311704 7.411829 6.475663 6.900217 8.392236 33 H 9.065387 8.721749 7.465978 7.455387 9.557325 34 H 7.525734 6.917480 5.585620 5.370922 7.627397 26 27 28 29 30 26 H 0.000000 27 H 2.487897 0.000000 28 H 4.289223 2.457819 0.000000 29 C 9.143463 7.439057 5.210384 0.000000 30 H 9.919130 8.225857 6.116897 1.098437 0.000000 31 H 9.571172 7.705647 5.427637 1.098917 1.760073 32 H 8.232838 6.470494 4.361832 1.093705 1.770469 33 H 10.110023 8.756836 6.398184 2.196712 2.529568 34 H 8.591817 7.720987 5.506664 3.502111 4.129991 31 32 33 34 31 H 0.000000 32 H 1.770918 0.000000 33 H 2.578738 3.111243 0.000000 34 H 4.122552 3.827459 2.330731 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0305601 0.3320392 0.3122185 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9176068202 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000006 0.000234 0.000026 Rot= 1.000000 -0.000012 0.000000 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) = -796.941054179 A.U. after 6 cycles NFock= 6 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 0.000217335 0.002183919 -0.000147192 2 6 -0.000321281 -0.003920771 0.000198933 3 6 0.000073821 0.003974396 0.000114085 4 1 0.000038098 -0.002220508 -0.000144342 5 6 -0.000011804 -0.000004250 -0.000011530 6 1 -0.000005434 0.000002693 -0.000003484 7 1 -0.000001766 0.000001726 0.000002368 8 1 -0.000000616 -0.000000275 0.000000388 9 14 -0.000002493 -0.000006485 -0.000010276 10 6 0.000005856 0.000004595 0.000001148 11 1 0.000001855 0.000003028 -0.000001645 12 1 -0.000001144 0.000003924 -0.000000029 13 1 -0.000002629 0.000002425 -0.000002428 14 6 -0.000004045 -0.000004018 -0.000013210 15 1 0.000005661 0.000001466 0.000007021 16 1 0.000005837 0.000001378 0.000004210 17 1 0.000007973 0.000005975 0.000002783 18 6 0.000001052 -0.000000895 -0.000001476 19 6 0.000002607 -0.000003887 0.000002055 20 6 -0.000000521 -0.000006356 0.000002809 21 6 -0.000000747 -0.000007426 0.000001126 22 6 -0.000001555 -0.000005820 0.000002395 23 6 -0.000001102 -0.000002322 0.000000675 24 1 -0.000001444 -0.000000952 -0.000000143 25 1 -0.000002267 -0.000005920 0.000000610 26 1 -0.000000960 -0.000008055 0.000002101 27 1 0.000000902 -0.000007351 0.000002716 28 1 0.000001895 -0.000003304 0.000001964 29 6 -0.000002816 0.000006310 -0.000000339 30 1 0.000000026 0.000000824 -0.000000960 31 1 -0.000000888 0.000002069 -0.000000846 32 1 0.000001674 0.000001607 -0.000000755 33 1 -0.000000045 0.000010080 -0.000004844 34 1 -0.000001031 0.000002177 -0.000003887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974396 RMS 0.000634950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719990 RMS 0.000206336 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= -7.39D-08 DEPred=-5.44D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.85D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00100 0.00155 0.00164 0.00230 0.00356 Eigenvalues --- 0.00824 0.01216 0.01482 0.01904 0.01992 Eigenvalues --- 0.02061 0.02075 0.02118 0.02141 0.02143 Eigenvalues --- 0.02146 0.02150 0.02551 0.03304 0.03650 Eigenvalues --- 0.04217 0.04998 0.05126 0.05400 0.05456 Eigenvalues --- 0.05499 0.05609 0.05746 0.05826 0.05860 Eigenvalues --- 0.07159 0.07269 0.11819 0.13835 0.15184 Eigenvalues --- 0.15855 0.15891 0.15936 0.15986 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16032 0.16115 Eigenvalues --- 0.16206 0.16274 0.16781 0.17083 0.18662 Eigenvalues --- 0.19534 0.19816 0.19897 0.20011 0.21999 Eigenvalues --- 0.22002 0.22176 0.23452 0.23684 0.24942 Eigenvalues --- 0.28632 0.31935 0.32291 0.33827 0.33863 Eigenvalues --- 0.33909 0.34058 0.34085 0.34090 0.34099 Eigenvalues --- 0.34105 0.34132 0.34167 0.34481 0.34524 Eigenvalues --- 0.34587 0.34694 0.34812 0.34988 0.35092 Eigenvalues --- 0.35124 0.35127 0.35153 0.41324 0.41483 Eigenvalues --- 0.44821 0.45523 0.46269 0.46345 0.58255 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.39593643D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45158 -0.75600 0.30132 0.00310 Iteration 1 RMS(Cart)= 0.00030456 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53441 0.00000 0.00001 -0.00001 0.00000 2.53441 R2 2.84113 0.00000 0.00000 -0.00001 -0.00001 2.84112 R3 2.06153 0.00000 0.00000 0.00000 0.00001 2.06153 R4 2.84794 0.00000 -0.00001 0.00000 -0.00001 2.84793 R5 2.06443 0.00000 0.00000 -0.00001 0.00000 2.06443 R6 2.07699 0.00000 -0.00001 0.00001 0.00000 2.07699 R7 2.91966 0.00000 -0.00002 0.00000 -0.00002 2.91965 R8 3.63629 -0.00001 -0.00002 -0.00002 -0.00004 3.63626 R9 2.07261 0.00000 0.00001 -0.00001 0.00000 2.07262 R10 2.07090 0.00000 0.00001 0.00000 0.00001 2.07091 R11 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R12 3.58118 0.00000 -0.00002 0.00001 -0.00001 3.58117 R13 3.57769 0.00000 0.00001 -0.00001 0.00001 3.57770 R14 3.58372 0.00000 -0.00001 0.00001 0.00000 3.58372 R15 2.07195 0.00000 -0.00001 0.00000 0.00000 2.07195 R16 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R17 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R18 2.07162 0.00000 0.00001 0.00000 0.00001 2.07163 R19 2.07218 0.00000 -0.00001 0.00000 0.00000 2.07218 R20 2.07108 0.00000 -0.00001 0.00000 -0.00001 2.07107 R21 2.66179 0.00000 0.00000 0.00000 0.00000 2.66179 R22 2.65848 0.00000 0.00000 0.00001 0.00000 2.65849 R23 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R24 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 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 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 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 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07574 0.00000 0.00001 0.00000 0.00001 2.07576 R33 2.07665 0.00000 -0.00001 0.00000 -0.00001 2.07664 R34 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A1 2.23303 0.00001 0.00003 0.00000 0.00003 2.23306 A2 2.04677 0.00000 -0.00001 0.00001 0.00000 2.04677 A3 2.00335 0.00000 -0.00002 -0.00001 -0.00003 2.00332 A4 2.24314 0.00001 0.00001 -0.00002 -0.00001 2.24313 A5 2.03530 0.00004 -0.00003 0.00002 -0.00001 2.03528 A6 2.00304 -0.00001 0.00002 0.00000 0.00002 2.00306 A7 1.91067 0.00002 0.00001 -0.00004 -0.00003 1.91064 A8 1.94098 -0.00020 0.00005 -0.00003 0.00002 1.94100 A9 1.92863 0.00021 -0.00004 -0.00001 -0.00006 1.92857 A10 1.89818 -0.00059 0.00001 -0.00002 -0.00001 1.89818 A11 1.81975 0.00060 -0.00007 0.00003 -0.00004 1.81971 A12 1.96117 -0.00001 0.00004 0.00007 0.00011 1.96127 A13 1.93534 0.00000 0.00001 -0.00002 0.00000 1.93533 A14 1.94610 0.00000 -0.00002 -0.00001 -0.00003 1.94607 A15 1.94156 0.00001 0.00007 -0.00001 0.00006 1.94161 A16 1.88764 0.00000 -0.00001 0.00001 0.00001 1.88765 A17 1.87048 0.00000 -0.00003 0.00002 -0.00001 1.87048 A18 1.87975 0.00000 -0.00003 0.00000 -0.00003 1.87972 A19 1.92815 0.00000 0.00000 0.00001 0.00001 1.92816 A20 1.90170 0.00000 -0.00004 0.00002 -0.00002 1.90168 A21 1.89974 0.00000 0.00000 0.00001 0.00001 1.89975 A22 1.91215 0.00000 0.00000 -0.00001 -0.00001 1.91214 A23 1.91489 0.00000 0.00002 -0.00002 0.00000 1.91488 A24 1.90700 0.00000 0.00002 -0.00001 0.00001 1.90701 A25 1.93898 0.00000 0.00003 -0.00001 0.00002 1.93899 A26 1.93154 0.00000 -0.00003 0.00002 -0.00001 1.93153 A27 1.96286 0.00000 0.00000 0.00001 0.00001 1.96287 A28 1.87365 0.00000 0.00001 -0.00001 0.00000 1.87365 A29 1.87845 0.00000 0.00002 0.00000 0.00001 1.87847 A30 1.87461 0.00000 -0.00002 -0.00001 -0.00002 1.87459 A31 1.93959 -0.00001 -0.00002 -0.00004 -0.00006 1.93953 A32 1.95084 0.00000 0.00002 0.00000 0.00002 1.95086 A33 1.93267 0.00001 0.00000 0.00003 0.00003 1.93270 A34 1.87653 0.00000 0.00000 -0.00001 -0.00001 1.87652 A35 1.88714 0.00000 -0.00001 0.00001 0.00000 1.88714 A36 1.87419 0.00000 0.00000 0.00002 0.00002 1.87421 A37 2.10451 0.00001 0.00000 0.00002 0.00003 2.10454 A38 2.13308 0.00000 0.00000 -0.00002 -0.00002 2.13305 A39 2.04556 0.00000 0.00000 0.00000 0.00000 2.04555 A40 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A41 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09510 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12160 A53 2.09077 0.00000 -0.00001 0.00000 0.00000 2.09077 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A55 1.93165 0.00000 -0.00001 0.00001 0.00000 1.93165 A56 1.93917 0.00000 -0.00001 -0.00002 -0.00003 1.93914 A57 1.96971 0.00000 0.00002 0.00000 0.00002 1.96974 A58 1.85792 0.00000 -0.00001 0.00000 0.00000 1.85791 A59 1.88029 0.00000 -0.00001 0.00000 -0.00001 1.88027 A60 1.88038 0.00000 0.00002 0.00000 0.00002 1.88040 D1 -0.03739 0.00044 0.00002 -0.00004 -0.00003 -0.03742 D2 -3.11237 -0.00044 0.00010 -0.00005 0.00005 -3.11232 D3 3.11442 0.00044 -0.00001 -0.00001 -0.00002 3.11440 D4 0.03944 -0.00044 0.00007 -0.00002 0.00005 0.03950 D5 2.18367 0.00000 -0.00065 -0.00020 -0.00086 2.18281 D6 -2.03930 0.00000 -0.00067 -0.00021 -0.00088 -2.04018 D7 0.07496 0.00000 -0.00064 -0.00021 -0.00085 0.07410 D8 -0.96793 0.00000 -0.00062 -0.00024 -0.00086 -0.96879 D9 1.09229 0.00000 -0.00064 -0.00024 -0.00088 1.09141 D10 -3.07664 0.00000 -0.00061 -0.00025 -0.00086 -3.07750 D11 0.17453 -0.00172 0.00000 0.00000 0.00000 0.17453 D12 -1.92343 -0.00087 -0.00005 0.00007 0.00002 -1.92342 D13 2.16913 -0.00088 -0.00010 0.00001 -0.00010 2.16903 D14 -3.03265 -0.00086 -0.00008 0.00001 -0.00007 -3.03272 D15 1.15257 -0.00001 -0.00014 0.00008 -0.00006 1.15252 D16 -1.03805 -0.00002 -0.00019 0.00002 -0.00017 -1.03822 D17 1.05854 -0.00020 -0.00001 -0.00009 -0.00010 1.05845 D18 -3.12009 -0.00020 -0.00002 -0.00009 -0.00011 -3.12020 D19 -1.02132 -0.00020 -0.00003 -0.00010 -0.00012 -1.02144 D20 -1.04679 0.00028 -0.00007 0.00000 -0.00007 -1.04686 D21 1.05776 0.00028 -0.00008 0.00000 -0.00008 1.05769 D22 -3.12665 0.00028 -0.00008 -0.00001 -0.00009 -3.12675 D23 -3.05226 -0.00008 0.00000 -0.00007 -0.00007 -3.05234 D24 -0.94771 -0.00008 -0.00002 -0.00007 -0.00009 -0.94780 D25 1.15106 -0.00008 -0.00002 -0.00008 -0.00010 1.15096 D26 1.09038 -0.00018 0.00003 0.00002 0.00005 1.09042 D27 -1.01108 -0.00018 0.00005 0.00002 0.00006 -1.01102 D28 -3.08922 -0.00018 0.00005 0.00001 0.00006 -3.08916 D29 -3.14144 0.00027 -0.00002 -0.00002 -0.00004 -3.14147 D30 1.04029 0.00027 0.00000 -0.00002 -0.00002 1.04027 D31 -1.03784 0.00026 0.00000 -0.00003 -0.00003 -1.03787 D32 -1.08881 -0.00008 -0.00003 0.00001 -0.00002 -1.08882 D33 3.09292 -0.00008 -0.00001 0.00001 0.00000 3.09292 D34 1.01478 -0.00008 0.00000 0.00000 -0.00001 1.01478 D35 3.11347 0.00000 0.00005 0.00003 0.00008 3.11355 D36 -1.09005 0.00000 0.00006 0.00003 0.00008 -1.08996 D37 1.00663 0.00000 0.00001 0.00004 0.00005 1.00668 D38 -1.07452 0.00000 0.00000 0.00006 0.00006 -1.07446 D39 1.00515 0.00000 0.00001 0.00005 0.00006 1.00521 D40 3.10183 0.00000 -0.00003 0.00006 0.00003 3.10185 D41 1.01896 0.00000 0.00004 0.00002 0.00006 1.01902 D42 3.09863 0.00000 0.00005 0.00001 0.00006 3.09869 D43 -1.08787 0.00000 0.00000 0.00002 0.00003 -1.08785 D44 3.10284 0.00000 -0.00008 -0.00005 -0.00013 3.10271 D45 -1.08379 0.00000 -0.00008 -0.00009 -0.00017 -1.08396 D46 1.00508 0.00000 -0.00006 -0.00005 -0.00011 1.00497 D47 0.99156 0.00000 -0.00006 -0.00007 -0.00013 0.99143 D48 3.08811 0.00000 -0.00005 -0.00011 -0.00017 3.08795 D49 -1.10620 0.00000 -0.00004 -0.00007 -0.00011 -1.10631 D50 -1.10675 0.00000 -0.00010 -0.00002 -0.00012 -1.10686 D51 0.98981 0.00000 -0.00009 -0.00007 -0.00016 0.98965 D52 3.07868 0.00000 -0.00008 -0.00003 -0.00010 3.07858 D53 1.21345 0.00000 0.00017 0.00017 0.00034 1.21379 D54 -1.91801 0.00000 0.00019 0.00017 0.00036 -1.91765 D55 -2.95800 0.00000 0.00018 0.00018 0.00036 -2.95763 D56 0.19374 0.00000 0.00020 0.00018 0.00038 0.19411 D57 -0.86137 0.00000 0.00021 0.00014 0.00035 -0.86102 D58 2.29036 0.00000 0.00023 0.00014 0.00037 2.29072 D59 -3.13131 0.00000 0.00001 0.00002 0.00003 -3.13128 D60 0.01434 0.00000 -0.00003 0.00007 0.00004 0.01438 D61 0.00064 0.00000 -0.00001 0.00002 0.00001 0.00066 D62 -3.13690 0.00000 -0.00004 0.00007 0.00003 -3.13687 D63 3.13221 0.00000 0.00001 -0.00006 -0.00006 3.13215 D64 -0.01242 0.00000 -0.00001 -0.00003 -0.00004 -0.01246 D65 0.00043 0.00000 0.00002 -0.00006 -0.00004 0.00039 D66 3.13899 0.00000 0.00000 -0.00003 -0.00002 3.13897 D67 -0.00117 0.00000 -0.00002 0.00003 0.00001 -0.00115 D68 -3.13997 0.00000 -0.00001 0.00002 0.00001 -3.13995 D69 3.13643 0.00000 0.00002 -0.00002 0.00000 3.13643 D70 -0.00237 0.00000 0.00003 -0.00003 0.00000 -0.00237 D71 0.00061 0.00000 0.00002 -0.00004 -0.00002 0.00059 D72 -3.13956 0.00000 0.00002 -0.00002 0.00000 -3.13956 D73 3.13940 0.00000 0.00001 -0.00003 -0.00002 3.13939 D74 -0.00076 0.00000 0.00001 -0.00001 0.00000 -0.00076 D75 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00044 D76 -3.13974 0.00000 -0.00001 0.00001 0.00000 -3.13973 D77 3.14061 0.00000 0.00000 -0.00002 -0.00003 3.14058 D78 0.00043 0.00000 -0.00001 -0.00001 -0.00002 0.00041 D79 -0.00097 0.00000 -0.00001 0.00005 0.00004 -0.00094 D80 -3.13956 0.00000 0.00000 0.00002 0.00002 -3.13955 D81 3.13921 0.00000 -0.00001 0.00004 0.00003 3.13924 D82 0.00062 0.00000 0.00000 0.00000 0.00001 0.00063 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-7.087607D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5071 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,5) 1.545 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9242 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8951 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -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) 1.0964 -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) 1.096 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.943 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2713 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.7834 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.5226 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.614 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.7655 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.4732 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.2101 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.5022 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.758 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 104.2637 -DE/DX = 0.0006 ! ! A12 A(5,3,9) 112.3665 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8866 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5031 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.243 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1539 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1708 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7017 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4749 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9595 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8468 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5579 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7151 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.263 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0951 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6689 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4639 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3524 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6275 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4072 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1301 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7747 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7336 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5175 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1254 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3834 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5797 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2162 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2017 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6344 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8547 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5106 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9694 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.958 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0724 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5952 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1835 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2212 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0408 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0709 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8883 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5584 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7926 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6488 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6754 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1062 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8561 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4508 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7325 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7378 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -2.1424 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) -178.3257 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 178.4433 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) 2.26 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 125.1151 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.8431 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.2947 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -55.4584 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 62.5835 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -176.2787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 9.9999 -DE/DX = -0.0017 ! ! D12 D(1,2,3,5) -110.2046 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) 124.2818 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) -173.7579 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) 66.0376 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -59.4761 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.6501 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) -178.7679 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -58.5172 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -59.9766 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 60.6054 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) -179.1439 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -174.8819 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.2999 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.9508 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 62.4739 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -57.9308 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -176.9992 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -179.991 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 59.6044 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -59.464 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -62.3841 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.2112 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.1428 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.3888 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.455 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.6759 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.5655 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.5908 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.7216 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.3823 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.5386 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.3306 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.7797 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.0966 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.5869 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.8121 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.9358 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.3807 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.4118 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.7118 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.3953 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.5254 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -109.8937 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.4807 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 11.1003 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -49.3531 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 131.2278 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4106 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8215 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0368 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7311 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4622 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7117 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0246 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8506 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0668 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9069 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7041 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.136 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0347 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8837 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8746 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0438 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0254 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8938 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9438 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0246 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0558 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8838 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8635 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00780352 RMS(Int)= 0.00511732 Iteration 2 RMS(Cart)= 0.00013542 RMS(Int)= 0.00511717 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511717 Iteration 1 RMS(Cart)= 0.00470246 RMS(Int)= 0.00309679 Iteration 2 RMS(Cart)= 0.00284006 RMS(Int)= 0.00344686 Iteration 3 RMS(Cart)= 0.00171697 RMS(Int)= 0.00393617 Iteration 4 RMS(Cart)= 0.00103854 RMS(Int)= 0.00430063 Iteration 5 RMS(Cart)= 0.00062836 RMS(Int)= 0.00453996 Iteration 6 RMS(Cart)= 0.00038024 RMS(Int)= 0.00469056 Iteration 7 RMS(Cart)= 0.00023012 RMS(Int)= 0.00478360 Iteration 8 RMS(Cart)= 0.00013928 RMS(Int)= 0.00484056 Iteration 9 RMS(Cart)= 0.00008430 RMS(Int)= 0.00487527 Iteration 10 RMS(Cart)= 0.00005102 RMS(Int)= 0.00489636 Iteration 11 RMS(Cart)= 0.00003088 RMS(Int)= 0.00490915 Iteration 12 RMS(Cart)= 0.00001869 RMS(Int)= 0.00491691 Iteration 13 RMS(Cart)= 0.00001131 RMS(Int)= 0.00492161 Iteration 14 RMS(Cart)= 0.00000685 RMS(Int)= 0.00492445 Iteration 15 RMS(Cart)= 0.00000414 RMS(Int)= 0.00492617 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.00492722 Iteration 17 RMS(Cart)= 0.00000152 RMS(Int)= 0.00492785 Iteration 18 RMS(Cart)= 0.00000092 RMS(Int)= 0.00492823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063736 0.033439 -0.063333 2 6 0 0.024253 0.159438 1.271334 3 6 0 1.165523 0.093158 2.253367 4 1 0 2.118244 0.186757 1.713251 5 6 0 1.137968 -1.214208 3.076230 6 1 0 1.236215 -2.089628 2.422837 7 1 0 1.950555 -1.243585 3.810941 8 1 0 0.191577 -1.321237 3.621064 9 14 0 1.161656 1.662555 3.366751 10 6 0 -0.425762 1.739122 4.399011 11 1 0 -0.425810 2.615062 5.058468 12 1 0 -1.305936 1.818333 3.750047 13 1 0 -0.560271 0.850783 5.027019 14 6 0 1.276186 3.198268 2.265470 15 1 0 1.237021 4.116665 2.862801 16 1 0 2.209817 3.217956 1.690688 17 1 0 0.448830 3.223209 1.547140 18 6 0 2.669433 1.602523 4.515415 19 6 0 3.970176 1.763793 3.999561 20 6 0 5.095451 1.711427 4.822587 21 6 0 4.947010 1.495963 6.194357 22 6 0 3.669942 1.333582 6.732105 23 6 0 2.549068 1.386295 5.900290 24 1 0 1.564215 1.258747 6.343712 25 1 0 3.545297 1.167134 7.799360 26 1 0 5.821311 1.456410 6.839156 27 1 0 6.086973 1.841031 4.395568 28 1 0 4.113064 1.937861 2.934346 29 6 0 1.272749 -0.138622 -0.940377 30 1 0 1.173422 -1.035947 -1.566151 31 1 0 1.385987 0.710170 -1.629155 32 1 0 2.201476 -0.231286 -0.370225 33 1 0 -0.887278 0.066006 -0.596821 34 1 0 -0.967512 0.225469 1.724643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341183 0.000000 3 C 2.566047 1.507076 0.000000 4 H 2.720434 2.140288 1.099165 0.000000 5 C 3.545060 2.526839 1.545014 2.186631 0.000000 6 H 3.473205 2.802339 2.190495 2.542325 1.096784 7 H 4.494538 3.482630 2.197543 2.544465 1.095883 8 H 3.927629 2.782378 2.195377 3.102554 1.097249 9 Si 3.952838 2.818478 1.924227 2.413939 2.891493 10 C 4.802237 3.532743 3.137702 4.011871 3.594045 11 H 5.756499 4.535970 4.094012 4.853798 4.586717 12 H 4.427608 3.265785 3.365173 4.305298 3.952594 13 H 5.193180 3.863262 3.353432 4.312358 3.309650 14 C 4.112117 3.433676 3.107105 3.175407 4.488472 15 H 5.158643 4.434323 4.070029 4.188341 5.336063 16 H 4.221777 3.782470 3.342383 3.032666 4.765781 17 H 3.593961 3.105323 3.287799 3.469089 4.743806 18 C 5.496964 4.427587 3.107538 3.187527 3.514344 19 C 5.895889 5.058407 3.702201 3.338249 4.212176 20 C 7.211519 6.382563 4.966289 4.566875 5.222143 21 C 8.071185 7.089146 5.639053 5.458594 5.619301 22 C 7.802119 6.670058 5.279191 5.376976 5.125187 23 C 6.600901 5.413603 4.109312 4.376733 4.090126 24 H 6.693507 5.413776 4.271823 4.785110 4.119906 25 H 8.673435 7.485207 6.129828 6.327586 5.811538 26 H 9.100487 8.141784 6.675648 6.449777 6.574611 27 H 7.708993 7.024611 5.644888 5.067766 5.963873 28 H 5.386089 4.758862 3.543256 2.921771 4.336688 29 C 1.503503 2.557195 3.203937 2.804010 4.160311 30 H 2.152545 3.286466 3.982920 3.625213 4.645938 31 H 2.158265 3.251224 3.937420 3.461479 5.089734 32 H 2.175820 2.754575 2.839313 2.126631 3.738348 33 H 1.090917 2.080774 3.512591 3.792648 4.385416 34 H 2.072970 1.092450 2.201566 3.086020 2.886608 6 7 8 9 10 6 H 0.000000 7 H 1.775641 0.000000 8 H 1.765628 1.770900 0.000000 9 Si 3.869807 3.043898 3.147816 0.000000 10 C 4.618090 3.858659 3.217469 1.895078 0.000000 11 H 5.642959 4.700275 4.235770 2.507833 1.096428 12 H 4.847285 4.470322 3.480816 2.502038 1.096420 13 H 4.319160 3.488477 2.694375 2.525965 1.096190 14 C 5.290388 4.751138 4.841481 1.893238 3.094791 15 H 6.221868 5.490025 5.589158 2.506452 3.282910 16 H 5.445584 4.946517 5.329532 2.515373 4.058107 17 H 5.441788 5.228022 5.001932 2.500949 3.331755 18 C 4.479394 3.018841 3.935480 1.896424 3.100393 19 C 4.980908 3.627501 4.892696 2.880708 4.414117 20 C 5.924569 4.432369 5.889710 4.194829 5.537506 21 C 6.391465 4.707923 6.096933 4.727791 5.670015 22 C 6.017573 4.258084 5.368953 4.210145 4.731023 23 C 5.089037 3.411724 4.252453 2.901732 3.350811 24 H 5.166474 3.581320 3.994153 3.031074 2.823584 25 H 6.696668 4.925673 5.907418 5.057194 5.259168 26 H 7.287068 5.607389 7.054455 5.814849 6.712685 27 H 6.547641 5.192937 6.734648 5.034785 6.513532 28 H 4.975798 3.945435 5.145032 2.995592 4.773434 29 C 3.888311 4.924975 4.834692 4.669896 5.909308 30 H 4.126283 5.436926 5.287023 5.622773 6.770639 31 H 4.927467 5.807799 5.754826 5.090819 6.378084 32 H 3.490896 4.309276 4.599791 4.316579 5.790553 33 H 4.274847 5.403396 4.569346 4.738882 5.288728 34 H 3.271630 3.876322 2.707804 3.048786 3.120398 11 12 13 14 15 11 H 0.000000 12 H 1.766739 0.000000 13 H 1.769674 1.767152 0.000000 14 C 3.322312 3.282613 4.063178 0.000000 15 H 3.137000 3.540645 4.310462 1.096262 0.000000 16 H 4.318790 4.308181 4.940445 1.096553 1.768575 17 H 3.669368 3.147329 4.330848 1.095964 1.774957 18 C 3.301616 4.054124 3.355270 3.090274 3.332243 19 C 4.601155 5.282290 4.734364 3.510324 3.781318 20 C 5.599689 6.491497 5.724482 4.830769 4.951102 21 C 5.604446 6.721452 5.666487 5.639942 5.633060 22 C 4.606347 5.821255 4.586405 5.399810 5.351277 23 C 3.326925 4.435229 3.273738 4.256218 4.289840 24 H 2.729769 3.908708 2.532499 4.525125 4.515693 25 H 5.037725 6.352595 4.964035 6.316511 6.196571 26 H 6.598473 7.776325 6.661472 6.679134 6.626015 27 H 6.592033 7.421072 6.750198 5.433514 5.572245 28 H 5.056863 5.481352 5.234603 3.175515 3.608868 29 C 6.815718 5.699067 6.320498 4.627342 5.707267 30 H 7.731299 6.523503 7.073566 5.711432 6.794783 31 H 7.185786 6.116395 6.936306 4.622855 5.639510 32 H 6.668961 5.786149 6.158601 4.423222 5.503391 33 H 6.220364 4.705442 5.687740 4.762809 5.734934 34 H 4.137389 2.598847 3.385639 3.763537 4.614843 16 17 18 19 20 16 H 0.000000 17 H 1.766835 0.000000 18 C 3.286328 4.045782 0.000000 19 C 3.247206 4.532564 1.408561 0.000000 20 C 4.517223 5.882612 2.447811 1.395120 0.000000 21 C 5.544414 6.694298 2.831529 2.417244 1.396501 22 C 5.576622 6.389844 2.446847 2.782448 2.412696 23 C 4.603349 5.170606 1.406812 2.403086 2.784102 24 H 5.089787 5.301914 2.163875 3.396875 3.871481 25 H 6.580673 7.273638 3.426514 3.869754 3.400060 26 H 6.530900 7.745357 3.918604 3.403598 2.158345 27 H 4.923884 6.466267 3.427948 2.154905 1.087317 28 H 2.609153 4.123477 2.167095 1.088760 2.140516 29 C 4.366602 4.262451 5.894741 5.941235 7.158735 30 H 5.456813 5.325225 6.795956 6.829168 7.984131 31 H 4.241350 4.157220 6.340289 6.282563 7.509169 32 H 4.018048 4.322221 5.239401 5.118952 6.254161 33 H 4.975891 4.043475 6.414518 6.899570 8.238352 34 H 4.364808 3.320238 4.786654 5.649996 6.968849 21 22 23 24 25 21 C 0.000000 22 C 1.395150 0.000000 23 C 2.418394 1.396801 0.000000 24 H 3.394389 2.142553 1.087578 0.000000 25 H 2.156145 1.087325 2.155684 2.460080 0.000000 26 H 1.087075 2.157530 3.404990 4.290385 2.487149 27 H 2.157366 3.399845 3.871401 4.958796 4.301169 28 H 3.393879 3.870979 3.398107 4.310638 4.958300 29 C 8.190024 8.171957 7.123839 7.422636 9.124279 30 H 8.993110 8.983782 7.969153 8.245257 9.909196 31 H 8.631668 8.689980 7.648689 7.993704 9.683405 32 H 7.322233 7.419454 6.485118 6.906754 8.396640 33 H 9.066631 8.722852 7.467535 7.456771 9.558036 34 H 7.521574 6.914374 5.581208 5.367784 7.625901 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289224 2.457817 0.000000 29 C 9.151757 7.454400 5.233798 0.000000 30 H 9.922898 8.243912 6.143249 1.098477 0.000000 31 H 9.588600 7.724986 5.456163 1.098947 1.760135 32 H 8.241765 6.488788 4.390850 1.093706 1.770484 33 H 10.110991 8.758701 6.401281 2.196730 2.529898 34 H 8.588456 7.714249 5.496173 3.500523 4.123602 31 32 33 34 31 H 0.000000 32 H 1.770950 0.000000 33 H 2.578448 3.111291 0.000000 34 H 4.125754 3.826171 2.328317 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0300129 0.3317938 0.3117884 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.8367591786 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000977 0.005754 -0.000736 Rot= 1.000000 -0.000217 0.000040 0.000054 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) = -796.940476277 A.U. after 12 cycles NFock= 12 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 0.000462403 0.002594683 -0.000413470 2 6 -0.000920928 -0.008104416 0.000274352 3 6 -0.000529132 0.009037649 0.001117559 4 1 0.000467465 -0.005657740 -0.000323914 5 6 0.001063744 0.000313332 -0.001663425 6 1 -0.000019341 -0.000131207 0.000038940 7 1 0.000007256 0.000060052 -0.000056456 8 1 0.000007175 0.000341062 -0.000231927 9 14 -0.000708239 -0.000204684 0.000999814 10 6 0.000041246 0.000272025 0.000147144 11 1 -0.000092564 -0.000000078 0.000052606 12 1 0.000005722 0.000010100 0.000003190 13 1 0.000026609 -0.000009370 -0.000006093 14 6 0.000030063 -0.000082406 -0.000104195 15 1 0.000025651 -0.000041928 0.000032059 16 1 0.000012212 0.000044165 -0.000032758 17 1 0.000030005 0.000021425 0.000003885 18 6 0.000026267 0.000080650 -0.000018921 19 6 0.000002135 -0.000020008 0.000049704 20 6 0.000015985 -0.000019048 -0.000002636 21 6 0.000003027 -0.000004438 0.000000347 22 6 -0.000003107 -0.000010819 -0.000003433 23 6 0.000010809 -0.000015413 0.000005847 24 1 -0.000008079 0.000012999 0.000001623 25 1 -0.000001020 -0.000005673 0.000002392 26 1 0.000000270 -0.000006041 0.000001604 27 1 0.000003918 -0.000008007 0.000004586 28 1 0.000016713 0.000012821 -0.000000047 29 6 0.000064063 0.000321712 0.000022594 30 1 -0.000086296 0.000030943 0.000046689 31 1 0.000040092 -0.000043978 -0.000053393 32 1 -0.000040546 -0.000013693 0.000088194 33 1 0.000006605 0.000224521 -0.000040220 34 1 0.000039818 0.001000807 0.000057758 ------------------------------------------------------------------- Cartesian Forces: Max 0.009037649 RMS 0.001387414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003505826 RMS 0.000490661 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 --- 0.00099 0.00155 0.00164 0.00230 0.00356 Eigenvalues --- 0.00824 0.01218 0.01482 0.01904 0.01992 Eigenvalues --- 0.02061 0.02075 0.02118 0.02141 0.02143 Eigenvalues --- 0.02146 0.02150 0.02552 0.03304 0.03614 Eigenvalues --- 0.04231 0.05004 0.05146 0.05402 0.05456 Eigenvalues --- 0.05497 0.05611 0.05746 0.05827 0.05860 Eigenvalues --- 0.07158 0.07269 0.11813 0.13830 0.15183 Eigenvalues --- 0.15854 0.15884 0.15927 0.15977 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16029 0.16116 Eigenvalues --- 0.16207 0.16269 0.16785 0.17044 0.18652 Eigenvalues --- 0.19515 0.19815 0.19897 0.20010 0.21999 Eigenvalues --- 0.22002 0.22177 0.23453 0.23687 0.24943 Eigenvalues --- 0.28632 0.31935 0.32291 0.33827 0.33863 Eigenvalues --- 0.33909 0.34058 0.34085 0.34090 0.34099 Eigenvalues --- 0.34105 0.34132 0.34167 0.34481 0.34524 Eigenvalues --- 0.34587 0.34694 0.34812 0.34988 0.35092 Eigenvalues --- 0.35124 0.35127 0.35153 0.41324 0.41483 Eigenvalues --- 0.44821 0.45523 0.46269 0.46345 0.58256 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.11032387D-04 EMin= 9.94661663D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03017021 RMS(Int)= 0.00026904 Iteration 2 RMS(Cart)= 0.00053444 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005061 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53447 0.00007 0.00000 -0.00038 -0.00038 2.53408 R2 2.84121 -0.00011 0.00000 -0.00025 -0.00025 2.84095 R3 2.06153 0.00002 0.00000 0.00008 0.00008 2.06161 R4 2.84796 0.00016 0.00000 0.00200 0.00200 2.84996 R5 2.06443 0.00005 0.00000 -0.00002 -0.00002 2.06441 R6 2.07712 0.00008 0.00000 0.00033 0.00033 2.07746 R7 2.91965 -0.00153 0.00000 0.00004 0.00004 2.91970 R8 3.63626 0.00070 0.00000 -0.00054 -0.00054 3.63573 R9 2.07262 0.00008 0.00000 -0.00008 -0.00008 2.07254 R10 2.07092 -0.00003 0.00000 0.00010 0.00010 2.07102 R11 2.07350 -0.00016 0.00000 -0.00004 -0.00004 2.07346 R12 3.58118 0.00014 0.00000 0.00014 0.00014 3.58132 R13 3.57770 0.00001 0.00000 0.00030 0.00030 3.57800 R14 3.58372 0.00007 0.00000 -0.00017 -0.00017 3.58355 R15 2.07195 0.00003 0.00000 0.00003 0.00003 2.07198 R16 2.07193 -0.00001 0.00000 0.00002 0.00002 2.07195 R17 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R18 2.07164 -0.00002 0.00000 -0.00005 -0.00005 2.07159 R19 2.07218 0.00002 0.00000 0.00004 0.00004 2.07222 R20 2.07107 -0.00002 0.00000 0.00015 0.00015 2.07122 R21 2.66179 0.00002 0.00000 0.00001 0.00001 2.66180 R22 2.65849 0.00001 0.00000 0.00000 0.00000 2.65849 R23 2.63639 0.00001 0.00000 -0.00002 -0.00002 2.63637 R24 2.05746 0.00001 0.00000 0.00006 0.00006 2.05751 R25 2.63900 -0.00001 0.00000 0.00003 0.00003 2.63903 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R27 2.63645 0.00000 0.00000 -0.00002 -0.00002 2.63643 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63957 0.00001 0.00000 0.00003 0.00003 2.63960 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05523 0.00001 0.00000 0.00001 0.00001 2.05524 R32 2.07582 -0.00004 0.00000 -0.00007 -0.00007 2.07576 R33 2.07671 0.00000 0.00000 -0.00006 -0.00006 2.07665 R34 2.06681 0.00001 0.00000 -0.00010 -0.00010 2.06671 A1 2.23309 -0.00024 0.00000 -0.00102 -0.00103 2.23206 A2 2.04675 0.00013 0.00000 0.00068 0.00068 2.04743 A3 2.00331 0.00011 0.00000 0.00032 0.00032 2.00364 A4 2.24212 -0.00018 0.00000 -0.00196 -0.00206 2.24006 A5 2.03234 0.00030 0.00000 0.00181 0.00171 2.03405 A6 2.00397 0.00002 0.00000 0.00253 0.00243 2.00640 A7 1.90969 0.00026 0.00000 0.00024 -0.00031 1.90938 A8 1.95062 -0.00074 0.00000 -0.00900 -0.00908 1.94154 A9 1.91733 0.00083 0.00000 0.01247 0.01241 1.92974 A10 1.92754 -0.00200 0.00000 -0.02687 -0.02692 1.90062 A11 1.78914 0.00183 0.00000 0.02734 0.02729 1.81643 A12 1.96270 0.00004 0.00000 -0.00139 -0.00128 1.96142 A13 1.93533 0.00028 0.00000 -0.00008 -0.00008 1.93526 A14 1.94607 -0.00004 0.00000 0.00008 0.00008 1.94614 A15 1.94161 -0.00058 0.00000 -0.00080 -0.00080 1.94081 A16 1.88765 -0.00004 0.00000 0.00043 0.00043 1.88808 A17 1.87048 0.00013 0.00000 0.00004 0.00004 1.87052 A18 1.87972 0.00026 0.00000 0.00037 0.00037 1.88009 A19 1.92816 0.00028 0.00000 0.00026 0.00026 1.92843 A20 1.90168 -0.00019 0.00000 -0.00072 -0.00072 1.90096 A21 1.89975 -0.00003 0.00000 0.00026 0.00026 1.90001 A22 1.91214 -0.00002 0.00000 0.00038 0.00038 1.91252 A23 1.91488 -0.00012 0.00000 -0.00040 -0.00040 1.91448 A24 1.90701 0.00007 0.00000 0.00022 0.00022 1.90723 A25 1.93899 0.00016 0.00000 0.00041 0.00041 1.93940 A26 1.93152 -0.00002 0.00000 0.00076 0.00076 1.93229 A27 1.96287 -0.00007 0.00000 -0.00086 -0.00086 1.96201 A28 1.87365 -0.00006 0.00000 -0.00039 -0.00039 1.87326 A29 1.87847 -0.00004 0.00000 0.00001 0.00001 1.87847 A30 1.87459 0.00002 0.00000 0.00006 0.00006 1.87464 A31 1.93953 -0.00009 0.00000 0.00060 0.00060 1.94013 A32 1.95086 0.00008 0.00000 -0.00065 -0.00065 1.95020 A33 1.93270 0.00004 0.00000 0.00047 0.00047 1.93317 A34 1.87652 -0.00001 0.00000 0.00011 0.00011 1.87664 A35 1.88714 0.00002 0.00000 -0.00015 -0.00015 1.88699 A36 1.87421 -0.00004 0.00000 -0.00041 -0.00041 1.87381 A37 2.10454 0.00007 0.00000 0.00001 0.00001 2.10455 A38 2.13305 -0.00004 0.00000 -0.00004 -0.00004 2.13301 A39 2.04556 -0.00003 0.00000 0.00003 0.00003 2.04559 A40 2.12292 0.00002 0.00000 0.00000 0.00000 2.12292 A41 2.09186 0.00000 0.00000 -0.00004 -0.00004 2.09183 A42 2.06840 -0.00003 0.00000 0.00004 0.00004 2.06844 A43 2.09387 0.00000 0.00000 -0.00002 -0.00002 2.09384 A44 2.09366 0.00000 0.00000 0.00002 0.00002 2.09368 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08733 -0.00001 0.00000 0.00002 0.00002 2.08735 A47 2.09760 0.00000 0.00000 -0.00003 -0.00003 2.09757 A48 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A49 2.09510 0.00001 0.00000 0.00001 0.00001 2.09512 A50 2.09564 -0.00001 0.00000 0.00000 0.00000 2.09564 A51 2.09245 0.00000 0.00000 -0.00002 -0.00002 2.09243 A52 2.12160 0.00001 0.00000 -0.00004 -0.00004 2.12156 A53 2.09077 -0.00001 0.00000 0.00006 0.00006 2.09083 A54 2.07081 0.00000 0.00000 -0.00002 -0.00002 2.07079 A55 1.93166 -0.00014 0.00000 -0.00018 -0.00018 1.93148 A56 1.93915 0.00016 0.00000 0.00001 0.00001 1.93916 A57 1.96973 -0.00013 0.00000 -0.00063 -0.00063 1.96910 A58 1.85792 -0.00001 0.00000 -0.00005 -0.00005 1.85787 A59 1.88026 0.00009 0.00000 0.00008 0.00008 1.88033 A60 1.88039 0.00003 0.00000 0.00083 0.00083 1.88122 D1 -0.05952 0.00078 0.00000 0.00989 0.00989 -0.04963 D2 -3.09022 -0.00092 0.00000 -0.01790 -0.01789 -3.10811 D3 3.09230 0.00094 0.00000 0.01251 0.01251 3.10481 D4 0.06160 -0.00076 0.00000 -0.01528 -0.01527 0.04632 D5 2.18280 0.00006 0.00000 -0.00795 -0.00795 2.17485 D6 -2.04016 0.00006 0.00000 -0.00812 -0.00812 -2.04828 D7 0.07411 0.00012 0.00000 -0.00749 -0.00749 0.06662 D8 -0.96881 -0.00010 0.00000 -0.01051 -0.01051 -0.97932 D9 1.09142 -0.00010 0.00000 -0.01068 -0.01068 1.08074 D10 -3.07750 -0.00003 0.00000 -0.01005 -0.01005 -3.08755 D11 0.26179 -0.00351 0.00000 0.00000 0.00000 0.26179 D12 -1.87875 -0.00064 0.00000 0.04004 0.04003 -1.83871 D13 2.21319 -0.00077 0.00000 0.03907 0.03909 2.25228 D14 -2.98918 -0.00182 0.00000 0.02738 0.02738 -2.96180 D15 1.15346 0.00105 0.00000 0.06742 0.06741 1.22088 D16 -1.03778 0.00092 0.00000 0.06645 0.06647 -0.97132 D17 1.06891 -0.00077 0.00000 -0.01162 -0.01154 1.05738 D18 -3.10973 -0.00065 0.00000 -0.01107 -0.01099 -3.12072 D19 -1.01098 -0.00074 0.00000 -0.01110 -0.01101 -1.02199 D20 -1.06141 0.00082 0.00000 0.01321 0.01311 -1.04829 D21 1.04314 0.00094 0.00000 0.01375 0.01366 1.05680 D22 -3.14130 0.00085 0.00000 0.01373 0.01364 -3.12766 D23 -3.04826 -0.00022 0.00000 -0.00310 -0.00309 -3.05135 D24 -0.94372 -0.00010 0.00000 -0.00256 -0.00255 -0.94626 D25 1.15504 -0.00019 0.00000 -0.00258 -0.00257 1.15247 D26 1.09961 -0.00064 0.00000 -0.00289 -0.00297 1.09664 D27 -1.00183 -0.00067 0.00000 -0.00306 -0.00315 -1.00498 D28 -3.07997 -0.00063 0.00000 -0.00306 -0.00314 -3.08311 D29 3.12843 0.00095 0.00000 0.01669 0.01678 -3.13798 D30 1.02698 0.00091 0.00000 0.01651 0.01660 1.04359 D31 -1.05116 0.00096 0.00000 0.01652 0.01661 -1.03455 D32 -1.08472 -0.00032 0.00000 0.00042 0.00041 -1.08431 D33 3.09702 -0.00035 0.00000 0.00024 0.00023 3.09726 D34 1.01888 -0.00031 0.00000 0.00025 0.00024 1.01912 D35 3.11355 0.00004 0.00000 0.00269 0.00269 3.11624 D36 -1.08996 0.00006 0.00000 0.00296 0.00297 -1.08700 D37 1.00668 0.00003 0.00000 0.00299 0.00299 1.00967 D38 -1.07446 -0.00003 0.00000 0.00221 0.00221 -1.07226 D39 1.00521 0.00000 0.00000 0.00248 0.00248 1.00769 D40 3.10185 -0.00004 0.00000 0.00250 0.00250 3.10436 D41 1.01902 -0.00003 0.00000 0.00246 0.00246 1.02149 D42 3.09869 0.00000 0.00000 0.00274 0.00274 3.10143 D43 -1.08785 -0.00004 0.00000 0.00276 0.00276 -1.08509 D44 3.10271 0.00011 0.00000 -0.00098 -0.00098 3.10174 D45 -1.08396 0.00010 0.00000 -0.00086 -0.00086 -1.08482 D46 1.00497 0.00012 0.00000 -0.00149 -0.00149 1.00348 D47 0.99143 -0.00010 0.00000 -0.00109 -0.00109 0.99034 D48 3.08795 -0.00012 0.00000 -0.00097 -0.00097 3.08697 D49 -1.10631 -0.00009 0.00000 -0.00160 -0.00160 -1.10791 D50 -1.10686 0.00001 0.00000 -0.00096 -0.00096 -1.10783 D51 0.98965 -0.00001 0.00000 -0.00085 -0.00085 0.98880 D52 3.07858 0.00002 0.00000 -0.00148 -0.00148 3.07710 D53 1.21379 -0.00016 0.00000 -0.01142 -0.01142 1.20236 D54 -1.91765 -0.00015 0.00000 -0.01248 -0.01248 -1.93013 D55 -2.95763 0.00010 0.00000 -0.01118 -0.01118 -2.96882 D56 0.19411 0.00011 0.00000 -0.01224 -0.01224 0.18188 D57 -0.86102 0.00005 0.00000 -0.01083 -0.01083 -0.87185 D58 2.29072 0.00006 0.00000 -0.01188 -0.01188 2.27884 D59 -3.13128 0.00002 0.00000 -0.00076 -0.00076 -3.13204 D60 0.01438 0.00002 0.00000 -0.00065 -0.00065 0.01374 D61 0.00066 0.00001 0.00000 0.00024 0.00024 0.00090 D62 -3.13687 0.00001 0.00000 0.00036 0.00036 -3.13652 D63 3.13215 -0.00002 0.00000 0.00056 0.00056 3.13271 D64 -0.01246 -0.00002 0.00000 0.00094 0.00094 -0.01152 D65 0.00039 0.00000 0.00000 -0.00046 -0.00046 -0.00007 D66 3.13897 -0.00001 0.00000 -0.00008 -0.00008 3.13888 D67 -0.00115 0.00000 0.00000 0.00012 0.00012 -0.00103 D68 -3.13995 0.00000 0.00000 -0.00006 -0.00006 -3.14002 D69 3.13643 0.00000 0.00000 0.00000 0.00000 3.13643 D70 -0.00237 0.00000 0.00000 -0.00018 -0.00018 -0.00255 D71 0.00059 0.00000 0.00000 -0.00027 -0.00027 0.00031 D72 -3.13956 0.00000 0.00000 -0.00021 -0.00021 -3.13977 D73 3.13939 0.00000 0.00000 -0.00009 -0.00009 3.13930 D74 -0.00076 0.00000 0.00000 -0.00002 -0.00002 -0.00078 D75 0.00044 0.00000 0.00000 0.00006 0.00006 0.00050 D76 -3.13973 0.00000 0.00000 -0.00002 -0.00002 -3.13975 D77 3.14058 0.00000 0.00000 -0.00001 -0.00001 3.14058 D78 0.00041 0.00000 0.00000 -0.00008 -0.00008 0.00033 D79 -0.00094 0.00000 0.00000 0.00032 0.00032 -0.00062 D80 -3.13955 0.00000 0.00000 -0.00006 -0.00006 -3.13961 D81 3.13924 0.00000 0.00000 0.00039 0.00039 3.13963 D82 0.00063 0.00000 0.00000 0.00002 0.00002 0.00064 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.152774 0.001800 NO RMS Displacement 0.030125 0.001200 NO Predicted change in Energy=-1.582642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065779 0.021350 -0.074231 2 6 0 0.025240 0.179305 1.256795 3 6 0 1.166648 0.122918 2.240907 4 1 0 2.120269 0.193019 1.698462 5 6 0 1.145570 -1.194562 3.047718 6 1 0 1.243060 -2.061553 2.383139 7 1 0 1.961004 -1.230917 3.779030 8 1 0 0.201264 -1.309992 3.594406 9 14 0 1.158355 1.676836 3.375290 10 6 0 -0.427275 1.733143 4.411733 11 1 0 -0.431091 2.601541 5.081105 12 1 0 -1.309797 1.814478 3.766211 13 1 0 -0.554595 0.836907 5.029941 14 6 0 1.264657 3.227124 2.293507 15 1 0 1.221908 4.137975 2.901996 16 1 0 2.197762 3.257799 1.718315 17 1 0 0.436870 3.257577 1.575765 18 6 0 2.668223 1.607898 4.520554 19 6 0 3.968345 1.767989 4.002765 20 6 0 5.095071 1.710010 4.823405 21 6 0 4.948749 1.489785 6.194662 22 6 0 3.672341 1.328637 6.734312 23 6 0 2.549957 1.387237 5.904908 24 1 0 1.565666 1.260473 6.349815 25 1 0 3.549367 1.158497 7.801175 26 1 0 5.824213 1.445662 6.837583 27 1 0 6.086080 1.838776 4.394953 28 1 0 4.109542 1.945687 2.937894 29 6 0 1.274139 -0.196455 -0.941724 30 1 0 1.161709 -1.110330 -1.540696 31 1 0 1.403075 0.629325 -1.655223 32 1 0 2.199175 -0.287531 -0.365446 33 1 0 -0.882248 0.063796 -0.612402 34 1 0 -0.964445 0.294239 1.704836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340979 0.000000 3 C 2.565559 1.508134 0.000000 4 H 2.718977 2.141122 1.099342 0.000000 5 C 3.520078 2.519931 1.545037 2.167005 0.000000 6 H 3.429744 2.788043 2.190430 2.514234 1.096742 7 H 4.472993 3.478157 2.197656 2.526207 1.095934 8 H 3.905090 2.777304 2.194802 3.088078 1.097226 9 Si 3.979140 2.831002 1.923943 2.436954 2.890051 10 C 4.826718 3.545816 3.137818 4.027878 3.592470 11 H 5.786342 4.549814 4.094273 4.873673 4.585949 12 H 4.456065 3.279220 3.364626 4.320887 3.949606 13 H 5.206012 3.873664 3.354276 4.320676 3.308571 14 C 4.161789 3.449657 3.106199 3.208106 4.487129 15 H 5.209718 4.450817 4.069493 4.221164 5.335074 16 H 4.270033 3.796048 3.341224 3.065824 4.764236 17 H 3.651488 3.122009 3.286499 3.498628 4.742409 18 C 5.513791 4.436030 3.107520 3.204113 3.513047 19 C 5.907848 5.060864 3.695931 3.347496 4.202009 20 C 7.220263 6.384901 4.961922 4.573400 5.214227 21 C 8.080762 7.095127 5.639574 5.467881 5.618999 22 C 7.814892 6.680232 5.284216 5.390579 5.132454 23 C 6.617166 5.425702 4.115452 4.393742 4.098966 24 H 6.712187 5.429613 4.282100 4.804387 4.136125 25 H 8.686225 7.497145 6.137292 6.341733 5.823270 26 H 9.108315 8.147205 6.676226 6.457467 6.574463 27 H 7.714963 7.023935 5.637809 5.070230 5.951875 28 H 5.397035 4.756861 3.531134 2.926644 4.319532 29 C 1.503368 2.556254 3.200421 2.799680 4.114413 30 H 2.152273 3.283394 3.977618 3.620732 4.589215 31 H 2.158131 3.252815 3.936011 3.457157 5.050795 32 H 2.175222 2.752381 2.833312 2.120583 3.685441 33 H 1.090956 2.081051 3.513238 3.791028 4.369438 34 H 2.073863 1.092440 2.204151 3.086381 2.910675 6 7 8 9 10 6 H 0.000000 7 H 1.775925 0.000000 8 H 1.765602 1.771164 0.000000 9 Si 3.868733 3.043399 3.144070 0.000000 10 C 4.615727 3.858736 3.213061 1.895154 0.000000 11 H 5.641476 4.701623 4.232049 2.508231 1.096443 12 H 4.842890 4.469086 3.474930 2.502706 1.096429 13 H 4.317198 3.488397 2.690959 2.525380 1.096189 14 C 5.289481 4.750349 4.838241 1.893396 3.095399 15 H 6.221238 5.490032 5.585829 2.507040 3.283645 16 H 5.445085 4.944813 5.326391 2.515030 4.058312 17 H 5.440123 5.227230 4.999311 2.501514 3.333670 18 C 4.479342 3.018094 3.931630 1.896334 3.099942 19 C 4.971495 3.615649 4.881764 2.880639 4.414742 20 C 5.917565 4.422912 5.880493 4.194744 5.537718 21 C 6.393109 4.707879 6.094152 4.727677 5.669189 22 C 6.027230 4.267749 5.373057 4.210035 4.729149 23 C 5.099508 3.423587 4.257912 2.901618 3.348602 24 H 5.184058 3.601702 4.007638 3.031016 2.819822 25 H 6.711399 4.940632 5.916090 5.057081 5.256636 26 H 7.289004 5.607424 7.051906 5.814735 6.711818 27 H 6.535656 5.178670 6.722103 5.034720 6.514233 28 H 4.958069 3.926136 5.128849 2.995514 4.774944 29 C 3.812384 4.881333 4.792443 4.707360 5.939500 30 H 4.038307 5.380790 5.227963 5.651126 6.785397 31 H 4.855389 5.770866 5.723977 5.144243 6.432461 32 H 3.408230 4.257157 4.551649 4.351454 5.814018 33 H 4.243502 5.389345 4.556153 4.761055 5.313722 34 H 3.298929 3.897004 2.739145 3.034514 3.112280 11 12 13 14 15 11 H 0.000000 12 H 1.766504 0.000000 13 H 1.769690 1.767197 0.000000 14 C 3.322292 3.285154 4.063359 0.000000 15 H 3.137124 3.543308 4.310586 1.096237 0.000000 16 H 4.318553 4.310455 4.939944 1.096572 1.768644 17 H 3.670306 3.151417 4.332894 1.096044 1.774901 18 C 3.302619 4.054176 3.352679 3.090571 3.333593 19 C 4.605721 5.283645 4.730644 3.515760 3.790969 20 C 5.603544 6.492373 5.720463 4.834676 4.958651 21 C 5.605238 6.721026 5.663005 5.640026 5.634173 22 C 4.603426 5.819567 4.584067 5.396475 5.346367 23 C 3.322624 4.433312 3.272105 4.251987 4.283427 24 H 2.719398 3.905152 2.533177 4.517960 4.503958 25 H 5.032415 6.350017 4.962425 6.311380 6.188401 26 H 6.599250 7.775824 6.657878 6.679205 6.627111 27 H 6.597434 7.422593 6.745778 5.439642 5.583494 28 H 5.063680 5.483845 5.230701 3.186014 3.625721 29 C 6.856461 5.734565 6.330315 4.710382 5.793461 30 H 7.756497 6.544166 7.064750 5.790097 6.876470 31 H 7.254786 6.177072 6.969001 4.728656 5.754276 32 H 6.702981 5.813942 6.160991 4.505126 5.587158 33 H 6.249777 4.734970 5.704479 4.802099 5.777317 34 H 4.123991 2.584505 3.393934 3.730583 4.581227 16 17 18 19 20 16 H 0.000000 17 H 1.766653 0.000000 18 C 3.285734 4.046252 0.000000 19 C 3.251647 4.536575 1.408564 0.000000 20 C 4.520136 5.885658 2.447803 1.395107 0.000000 21 C 5.543598 6.694502 2.831500 2.417230 1.396515 22 C 5.572815 6.387463 2.446827 2.782444 2.412710 23 C 4.598978 5.167667 1.406810 2.403112 2.784141 24 H 5.083272 5.296618 2.163916 3.396923 3.871526 25 H 6.575339 7.269766 3.426492 3.869747 3.400071 26 H 6.530076 7.745530 3.918574 3.403577 2.158342 27 H 4.929202 6.471042 3.427948 2.154906 1.087313 28 H 2.619907 4.130977 2.167098 1.088790 2.140552 29 C 4.456541 4.355353 5.919091 5.963703 7.174318 30 H 5.547532 5.414455 6.811541 6.847765 7.995464 31 H 4.349847 4.275575 6.379532 6.315853 7.534676 32 H 4.112351 4.409286 5.261715 5.141633 6.269016 33 H 5.012021 4.090034 6.429411 6.908856 8.245384 34 H 4.333870 3.280505 4.780193 5.637805 6.960433 21 22 23 24 25 21 C 0.000000 22 C 1.395137 0.000000 23 C 2.418404 1.396815 0.000000 24 H 3.394394 2.142560 1.087585 0.000000 25 H 2.156132 1.087321 2.155684 2.460063 0.000000 26 H 1.087074 2.157524 3.405004 4.290388 2.487146 27 H 2.157376 3.399850 3.871436 4.958837 4.301167 28 H 3.393914 3.871005 3.398138 4.310688 4.958323 29 C 8.202083 8.185279 7.142279 7.441382 9.135142 30 H 8.996557 8.984853 7.975091 8.248882 9.905505 31 H 8.656379 8.719111 7.684097 8.031527 9.711337 32 H 7.331714 7.428915 6.499633 6.920433 8.402839 33 H 9.075797 8.736034 7.483772 7.476415 9.572139 34 H 7.520222 6.918482 5.584467 5.376887 7.634579 26 27 28 29 30 26 H 0.000000 27 H 2.487882 0.000000 28 H 4.289253 2.457875 0.000000 29 C 9.160640 7.468403 5.261152 0.000000 30 H 9.923084 8.257032 6.171444 1.098442 0.000000 31 H 9.609403 7.745834 5.491312 1.098917 1.760049 32 H 8.247938 6.503122 4.421405 1.093656 1.770465 33 H 10.118717 8.762519 6.408126 2.196859 2.533390 34 H 8.588175 7.702742 5.476593 3.500903 4.126357 31 32 33 34 31 H 0.000000 32 H 1.771419 0.000000 33 H 2.574879 3.111204 0.000000 34 H 4.124007 3.825313 2.330118 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0271872 0.3312447 0.3105459 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2528154453 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000420 0.006639 -0.000189 Rot= 1.000000 -0.000142 0.000081 0.000004 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) = -796.940635963 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 0.000400577 0.002599774 -0.000357538 2 6 -0.000692437 -0.004770312 0.000442099 3 6 0.000205218 0.004915543 0.000167083 4 1 0.000051749 -0.002707049 -0.000166689 5 6 -0.000025460 0.000013113 -0.000022350 6 1 -0.000011166 0.000000271 -0.000002084 7 1 0.000013652 0.000008952 0.000021523 8 1 0.000015205 -0.000017164 -0.000001178 9 14 -0.000014210 -0.000071205 -0.000011364 10 6 0.000011954 0.000002257 0.000003752 11 1 0.000012856 0.000001822 -0.000009045 12 1 0.000000159 0.000006094 -0.000004008 13 1 -0.000005616 0.000001766 -0.000013624 14 6 -0.000008455 -0.000015852 -0.000043750 15 1 0.000003335 0.000006321 0.000014229 16 1 0.000001588 0.000002198 0.000007673 17 1 0.000013840 0.000030837 0.000012123 18 6 -0.000000619 0.000019906 0.000009373 19 6 -0.000004496 0.000009501 -0.000006501 20 6 -0.000000623 -0.000020742 0.000002635 21 6 -0.000004017 -0.000000340 0.000003745 22 6 0.000000479 0.000007862 0.000003125 23 6 0.000011663 -0.000035779 -0.000017407 24 1 -0.000000203 0.000004130 -0.000003347 25 1 -0.000001081 -0.000002064 0.000003187 26 1 -0.000001096 -0.000009738 0.000003037 27 1 0.000001416 -0.000007127 0.000001879 28 1 -0.000001283 -0.000020740 0.000009478 29 6 0.000003933 0.000011389 0.000016377 30 1 0.000004209 -0.000003639 -0.000009502 31 1 0.000008583 -0.000024122 -0.000011122 32 1 -0.000002554 0.000007735 -0.000016758 33 1 0.000003395 0.000026807 0.000000807 34 1 0.000009506 0.000029597 -0.000025859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915543 RMS 0.000780205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091638 RMS 0.000251558 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= -1.60D-04 DEPred=-1.58D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0910D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00154 0.00164 0.00230 0.00355 Eigenvalues --- 0.00824 0.01209 0.01482 0.01908 0.01993 Eigenvalues --- 0.02061 0.02075 0.02118 0.02141 0.02143 Eigenvalues --- 0.02146 0.02150 0.02565 0.03304 0.03605 Eigenvalues --- 0.04212 0.04999 0.05114 0.05400 0.05459 Eigenvalues --- 0.05502 0.05611 0.05749 0.05822 0.05855 Eigenvalues --- 0.07161 0.07273 0.11820 0.13837 0.15191 Eigenvalues --- 0.15855 0.15891 0.15935 0.15986 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16036 0.16114 Eigenvalues --- 0.16212 0.16279 0.16807 0.17090 0.18679 Eigenvalues --- 0.19548 0.19816 0.19903 0.20012 0.21999 Eigenvalues --- 0.22002 0.22180 0.23452 0.23689 0.24940 Eigenvalues --- 0.28642 0.31928 0.32295 0.33827 0.33865 Eigenvalues --- 0.33911 0.34058 0.34085 0.34090 0.34099 Eigenvalues --- 0.34105 0.34132 0.34167 0.34481 0.34521 Eigenvalues --- 0.34585 0.34695 0.34811 0.34988 0.35092 Eigenvalues --- 0.35124 0.35127 0.35153 0.41324 0.41483 Eigenvalues --- 0.44821 0.45523 0.46269 0.46345 0.58254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.08233542D-06 EMin= 9.95904557D-04 Quartic linear search produced a step of 0.02839. Iteration 1 RMS(Cart)= 0.00458122 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53408 0.00008 -0.00001 0.00011 0.00010 2.53418 R2 2.84095 0.00002 -0.00001 0.00005 0.00005 2.84100 R3 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R4 2.84996 0.00009 0.00006 0.00025 0.00030 2.85027 R5 2.06441 -0.00002 0.00000 -0.00005 -0.00005 2.06437 R6 2.07746 -0.00004 0.00001 -0.00013 -0.00012 2.07733 R7 2.91970 0.00000 0.00000 0.00018 0.00018 2.91987 R8 3.63573 -0.00008 -0.00002 -0.00055 -0.00057 3.63516 R9 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R10 2.07102 0.00003 0.00000 0.00008 0.00009 2.07110 R11 2.07346 -0.00002 0.00000 -0.00004 -0.00004 2.07342 R12 3.58132 -0.00002 0.00000 -0.00016 -0.00015 3.58117 R13 3.57800 0.00002 0.00001 0.00010 0.00011 3.57811 R14 3.58355 0.00000 0.00000 -0.00003 -0.00004 3.58351 R15 2.07198 -0.00001 0.00000 -0.00002 -0.00002 2.07196 R16 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R17 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07148 R18 2.07159 0.00001 0.00000 0.00002 0.00002 2.07161 R19 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R20 2.07122 -0.00001 0.00000 -0.00003 -0.00003 2.07120 R21 2.66180 -0.00001 0.00000 0.00000 0.00000 2.66180 R22 2.65849 -0.00001 0.00000 -0.00007 -0.00008 2.65841 R23 2.63637 0.00000 0.00000 -0.00002 -0.00002 2.63635 R24 2.05751 -0.00001 0.00000 -0.00001 -0.00001 2.05751 R25 2.63903 0.00000 0.00000 0.00002 0.00002 2.63905 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63643 0.00000 0.00000 -0.00002 -0.00002 2.63641 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63960 0.00001 0.00000 0.00003 0.00003 2.63963 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05524 0.00000 0.00000 -0.00002 -0.00002 2.05522 R32 2.07576 0.00001 0.00000 0.00008 0.00008 2.07584 R33 2.07665 -0.00001 0.00000 -0.00008 -0.00008 2.07657 R34 2.06671 -0.00001 0.00000 -0.00005 -0.00005 2.06666 A1 2.23206 0.00003 -0.00003 0.00023 0.00020 2.23226 A2 2.04743 -0.00002 0.00002 -0.00012 -0.00010 2.04733 A3 2.00364 -0.00001 0.00001 -0.00011 -0.00010 2.00354 A4 2.24006 0.00000 -0.00006 -0.00006 -0.00013 2.23993 A5 2.03405 0.00006 0.00005 -0.00009 -0.00005 2.03401 A6 2.00640 0.00001 0.00007 0.00021 0.00028 2.00668 A7 1.90938 0.00002 -0.00001 0.00020 0.00018 1.90955 A8 1.94154 -0.00025 -0.00026 0.00012 -0.00014 1.94140 A9 1.92974 0.00033 0.00035 0.00064 0.00099 1.93073 A10 1.90062 -0.00072 -0.00076 -0.00025 -0.00102 1.89960 A11 1.81643 0.00072 0.00077 -0.00033 0.00044 1.81687 A12 1.96142 -0.00006 -0.00004 -0.00041 -0.00044 1.96098 A13 1.93526 0.00000 0.00000 -0.00006 -0.00006 1.93519 A14 1.94614 -0.00002 0.00000 -0.00012 -0.00011 1.94603 A15 1.94081 0.00004 -0.00002 0.00034 0.00031 1.94113 A16 1.88808 0.00001 0.00001 -0.00001 0.00000 1.88808 A17 1.87052 -0.00001 0.00000 -0.00009 -0.00009 1.87043 A18 1.88009 -0.00001 0.00001 -0.00006 -0.00005 1.88004 A19 1.92843 0.00000 0.00001 0.00006 0.00007 1.92850 A20 1.90096 0.00003 -0.00002 0.00026 0.00024 1.90120 A21 1.90001 -0.00004 0.00001 -0.00066 -0.00066 1.89935 A22 1.91252 -0.00002 0.00001 0.00017 0.00018 1.91270 A23 1.91448 0.00003 -0.00001 0.00021 0.00020 1.91468 A24 1.90723 0.00000 0.00001 -0.00004 -0.00003 1.90719 A25 1.93940 -0.00002 0.00001 0.00000 0.00001 1.93942 A26 1.93229 0.00000 0.00002 -0.00001 0.00001 1.93229 A27 1.96201 0.00000 -0.00002 -0.00010 -0.00013 1.96188 A28 1.87326 0.00001 -0.00001 0.00000 -0.00001 1.87325 A29 1.87847 0.00001 0.00000 0.00011 0.00011 1.87858 A30 1.87464 0.00000 0.00000 0.00001 0.00002 1.87466 A31 1.94013 -0.00002 0.00002 0.00003 0.00005 1.94018 A32 1.95020 0.00000 -0.00002 -0.00022 -0.00024 1.94997 A33 1.93317 0.00004 0.00001 0.00025 0.00026 1.93343 A34 1.87664 0.00000 0.00000 -0.00003 -0.00003 1.87661 A35 1.88699 -0.00001 0.00000 -0.00007 -0.00008 1.88691 A36 1.87381 -0.00001 -0.00001 0.00004 0.00002 1.87383 A37 2.10455 -0.00002 0.00000 -0.00030 -0.00030 2.10425 A38 2.13301 0.00003 0.00000 0.00029 0.00029 2.13331 A39 2.04559 0.00000 0.00000 0.00000 0.00000 2.04559 A40 2.12292 0.00000 0.00000 0.00001 0.00001 2.12293 A41 2.09183 0.00000 0.00000 -0.00001 -0.00001 2.09181 A42 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A43 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09566 0.00000 0.00000 0.00001 0.00001 2.09567 A46 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A48 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09563 A51 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 A52 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A53 2.09083 0.00000 0.00000 -0.00006 -0.00006 2.09078 A54 2.07079 0.00000 0.00000 0.00005 0.00005 2.07085 A55 1.93148 0.00000 -0.00001 -0.00004 -0.00005 1.93144 A56 1.93916 0.00002 0.00000 0.00009 0.00009 1.93925 A57 1.96910 0.00001 -0.00002 0.00019 0.00017 1.96927 A58 1.85787 -0.00002 0.00000 -0.00018 -0.00019 1.85769 A59 1.88033 -0.00001 0.00000 -0.00008 -0.00008 1.88025 A60 1.88122 -0.00001 0.00002 0.00001 0.00003 1.88125 D1 -0.04963 0.00055 0.00028 0.00142 0.00170 -0.04793 D2 -3.10811 -0.00052 -0.00051 0.00050 -0.00001 -3.10812 D3 3.10481 0.00054 0.00036 0.00054 0.00090 3.10571 D4 0.04632 -0.00052 -0.00043 -0.00038 -0.00081 0.04551 D5 2.17485 0.00000 -0.00023 -0.00523 -0.00545 2.16940 D6 -2.04828 -0.00001 -0.00023 -0.00543 -0.00566 -2.05394 D7 0.06662 -0.00001 -0.00021 -0.00522 -0.00543 0.06118 D8 -0.97932 0.00000 -0.00030 -0.00437 -0.00467 -0.98399 D9 1.08074 -0.00001 -0.00030 -0.00457 -0.00487 1.07586 D10 -3.08755 0.00000 -0.00029 -0.00436 -0.00465 -3.09220 D11 0.26179 -0.00209 0.00000 0.00000 0.00000 0.26180 D12 -1.83871 -0.00105 0.00114 0.00011 0.00125 -1.83747 D13 2.25228 -0.00103 0.00111 0.00008 0.00119 2.25346 D14 -2.96180 -0.00104 0.00078 0.00090 0.00168 -2.96013 D15 1.22088 0.00000 0.00191 0.00101 0.00292 1.22380 D16 -0.97132 0.00002 0.00189 0.00097 0.00286 -0.96846 D17 1.05738 -0.00026 -0.00033 0.00046 0.00013 1.05751 D18 -3.12072 -0.00026 -0.00031 0.00032 0.00001 -3.12071 D19 -1.02199 -0.00026 -0.00031 0.00039 0.00008 -1.02191 D20 -1.04829 0.00034 0.00037 0.00030 0.00067 -1.04763 D21 1.05680 0.00034 0.00039 0.00016 0.00055 1.05734 D22 -3.12766 0.00034 0.00039 0.00023 0.00062 -3.12704 D23 -3.05135 -0.00007 -0.00009 0.00108 0.00100 -3.05035 D24 -0.94626 -0.00007 -0.00007 0.00095 0.00088 -0.94539 D25 1.15247 -0.00007 -0.00007 0.00102 0.00095 1.15342 D26 1.09664 -0.00023 -0.00008 0.00298 0.00289 1.09953 D27 -1.00498 -0.00023 -0.00009 0.00257 0.00248 -1.00250 D28 -3.08311 -0.00022 -0.00009 0.00285 0.00276 -3.08035 D29 -3.13798 0.00035 0.00048 0.00334 0.00382 -3.13416 D30 1.04359 0.00035 0.00047 0.00293 0.00340 1.04699 D31 -1.03455 0.00035 0.00047 0.00321 0.00369 -1.03086 D32 -1.08431 -0.00011 0.00001 0.00264 0.00265 -1.08166 D33 3.09726 -0.00010 0.00001 0.00223 0.00224 3.09949 D34 1.01912 -0.00010 0.00001 0.00251 0.00252 1.02164 D35 3.11624 -0.00002 0.00008 -0.00175 -0.00167 3.11457 D36 -1.08700 -0.00002 0.00008 -0.00176 -0.00167 -1.08867 D37 1.00967 -0.00002 0.00008 -0.00182 -0.00173 1.00794 D38 -1.07226 0.00001 0.00006 -0.00128 -0.00122 -1.07347 D39 1.00769 0.00001 0.00007 -0.00129 -0.00122 1.00647 D40 3.10436 0.00001 0.00007 -0.00135 -0.00128 3.10308 D41 1.02149 0.00001 0.00007 -0.00110 -0.00103 1.02046 D42 3.10143 0.00001 0.00008 -0.00111 -0.00103 3.10040 D43 -1.08509 0.00001 0.00008 -0.00117 -0.00109 -1.08618 D44 3.10174 0.00002 -0.00003 0.00138 0.00136 3.10309 D45 -1.08482 0.00001 -0.00002 0.00122 0.00119 -1.08363 D46 1.00348 0.00002 -0.00004 0.00129 0.00125 1.00472 D47 0.99034 0.00000 -0.00003 0.00104 0.00101 0.99136 D48 3.08697 -0.00001 -0.00003 0.00088 0.00085 3.08782 D49 -1.10791 0.00001 -0.00005 0.00095 0.00090 -1.10701 D50 -1.10783 -0.00001 -0.00003 0.00071 0.00069 -1.10714 D51 0.98880 -0.00002 -0.00002 0.00055 0.00052 0.98932 D52 3.07710 0.00000 -0.00004 0.00062 0.00057 3.07767 D53 1.20236 0.00000 -0.00032 -0.00460 -0.00492 1.19744 D54 -1.93013 0.00001 -0.00035 -0.00419 -0.00455 -1.93467 D55 -2.96882 -0.00001 -0.00032 -0.00481 -0.00513 -2.97395 D56 0.18188 0.00000 -0.00035 -0.00440 -0.00475 0.17713 D57 -0.87185 -0.00002 -0.00031 -0.00450 -0.00481 -0.87666 D58 2.27884 -0.00001 -0.00034 -0.00410 -0.00443 2.27441 D59 -3.13204 0.00001 -0.00002 0.00009 0.00007 -3.13197 D60 0.01374 0.00000 -0.00002 -0.00034 -0.00036 0.01338 D61 0.00090 0.00000 0.00001 -0.00030 -0.00029 0.00061 D62 -3.13652 -0.00001 0.00001 -0.00072 -0.00071 -3.13723 D63 3.13271 0.00000 0.00002 0.00023 0.00025 3.13296 D64 -0.01152 -0.00001 0.00003 -0.00004 -0.00001 -0.01153 D65 -0.00007 0.00001 -0.00001 0.00063 0.00061 0.00054 D66 3.13888 0.00000 0.00000 0.00035 0.00035 3.13924 D67 -0.00103 0.00000 0.00000 -0.00016 -0.00016 -0.00119 D68 -3.14002 0.00000 0.00000 -0.00010 -0.00010 -3.14012 D69 3.13643 0.00000 0.00000 0.00026 0.00026 3.13669 D70 -0.00255 0.00001 -0.00001 0.00032 0.00032 -0.00223 D71 0.00031 0.00001 -0.00001 0.00031 0.00030 0.00061 D72 -3.13977 0.00000 -0.00001 0.00008 0.00007 -3.13969 D73 3.13930 0.00000 0.00000 0.00024 0.00024 3.13954 D74 -0.00078 0.00000 0.00000 0.00002 0.00002 -0.00077 D75 0.00050 0.00000 0.00000 0.00001 0.00002 0.00051 D76 -3.13975 0.00000 0.00000 -0.00019 -0.00019 -3.13994 D77 3.14058 0.00000 0.00000 0.00024 0.00024 3.14082 D78 0.00033 0.00000 0.00000 0.00004 0.00003 0.00036 D79 -0.00062 -0.00001 0.00001 -0.00050 -0.00049 -0.00111 D80 -3.13961 0.00000 0.00000 -0.00023 -0.00023 -3.13983 D81 3.13963 -0.00001 0.00001 -0.00029 -0.00028 3.13935 D82 0.00064 0.00000 0.00000 -0.00002 -0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014969 0.001800 NO RMS Displacement 0.004582 0.001200 NO Predicted change in Energy=-6.476191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069486 0.022699 -0.076317 2 6 0 0.026187 0.181344 1.254592 3 6 0 1.165699 0.124769 2.241135 4 1 0 2.120490 0.194052 1.700779 5 6 0 1.143099 -1.193234 3.047228 6 1 0 1.242262 -2.059800 2.382343 7 1 0 1.957050 -1.229757 3.780250 8 1 0 0.197745 -1.309438 3.591899 9 14 0 1.156299 1.677310 3.376883 10 6 0 -0.428510 1.730698 4.414586 11 1 0 -0.432100 2.597503 5.086004 12 1 0 -1.311544 1.813290 3.769914 13 1 0 -0.555016 0.832898 5.030675 14 6 0 1.260561 3.229085 2.296931 15 1 0 1.218509 4.139168 2.906635 16 1 0 2.192925 3.260608 1.720591 17 1 0 0.431847 3.260452 1.580320 18 6 0 2.667317 1.607956 4.520571 19 6 0 3.967036 1.763853 4.000489 20 6 0 5.094827 1.705464 4.819617 21 6 0 4.950004 1.489230 6.191677 22 6 0 3.674048 1.332110 6.733549 23 6 0 2.550602 1.390715 5.905557 24 1 0 1.566684 1.266928 6.352101 25 1 0 3.552262 1.164917 7.801017 26 1 0 5.826299 1.444868 6.833449 27 1 0 6.085496 1.830854 4.389377 28 1 0 4.107080 1.938142 2.934908 29 6 0 1.279221 -0.198219 -0.941147 30 1 0 1.168342 -1.115106 -1.535869 31 1 0 1.408353 0.624056 -1.658585 32 1 0 2.203628 -0.285754 -0.363366 33 1 0 -0.877320 0.066283 -0.616541 34 1 0 -0.964280 0.298701 1.700207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341031 0.000000 3 C 2.565675 1.508295 0.000000 4 H 2.719200 2.141342 1.099277 0.000000 5 C 3.519613 2.520020 1.545131 2.166283 0.000000 6 H 3.428880 2.788079 2.190466 2.513098 1.096741 7 H 4.472656 3.478273 2.197692 2.525499 1.095980 8 H 3.904721 2.777564 2.195097 3.087680 1.097207 9 Si 3.980389 2.831817 1.923641 2.437015 2.889441 10 C 4.830473 3.548634 3.137579 4.027832 3.590126 11 H 5.790576 4.552754 4.093979 4.873607 4.583399 12 H 4.461721 3.283232 3.365264 4.322280 3.948003 13 H 5.208436 3.875709 3.353184 4.319104 3.304976 14 C 4.163158 3.449475 3.106267 3.210343 4.487054 15 H 5.211869 4.451432 4.069531 4.222748 5.334789 16 H 4.268715 3.793913 3.340605 3.067475 4.764327 17 H 3.654969 3.122750 3.287510 3.502689 4.742680 18 C 5.512998 4.435922 3.106530 3.201464 3.512926 19 C 5.902784 5.057131 3.691803 3.341059 4.198535 20 C 7.214979 6.381493 4.958348 4.567078 5.211523 21 C 8.078237 7.094317 5.638217 5.463680 5.619226 22 C 7.815479 6.682074 5.285004 5.388645 5.135371 23 C 6.618930 5.428326 4.116864 4.392853 4.102183 24 H 6.716716 5.434724 4.285483 4.805472 4.141740 25 H 8.688313 7.500419 6.139208 6.340777 5.827817 26 H 9.105401 8.146253 6.674818 6.453051 6.574756 27 H 7.707414 7.018759 5.632945 5.062505 5.947585 28 H 5.388744 4.750104 3.524395 2.917441 4.313156 29 C 1.503393 2.556449 3.200644 2.800247 4.112872 30 H 2.152295 3.282069 3.975306 3.618891 4.583832 31 H 2.158185 3.254685 3.939033 3.460833 5.051492 32 H 2.175340 2.752675 2.833593 2.120807 3.685159 33 H 1.090955 2.081035 3.513355 3.791195 4.369403 34 H 2.073859 1.092415 2.204466 3.086545 2.912281 6 7 8 9 10 6 H 0.000000 7 H 1.775961 0.000000 8 H 1.765526 1.771153 0.000000 9 Si 3.868138 3.042194 3.144157 0.000000 10 C 4.614040 3.854553 3.211143 1.895072 0.000000 11 H 5.639481 4.696909 4.230041 2.508159 1.096434 12 H 4.842324 4.465864 3.472905 2.502641 1.096435 13 H 4.314113 3.482611 2.688183 2.525205 1.096183 14 C 5.289607 4.750432 4.837842 1.893456 3.095575 15 H 6.221146 5.489445 5.585594 2.507140 3.284405 16 H 5.445036 4.945827 5.326148 2.514901 4.058343 17 H 5.441056 5.227610 4.998514 2.501761 3.333680 18 C 4.478307 3.017477 3.933498 1.896314 3.100072 19 C 4.966197 3.612513 4.880535 2.880385 4.415133 20 C 5.912679 4.420571 5.880335 4.194553 5.538226 21 C 6.391712 4.708040 6.097160 4.727645 5.669636 22 C 6.029231 4.270037 5.378887 4.210158 4.729424 23 C 5.102043 3.425801 4.263776 2.901794 3.348686 24 H 5.189542 3.605585 4.016264 3.031296 2.819548 25 H 6.715424 4.944262 5.923841 5.057286 5.256859 26 H 7.287553 5.607738 7.055103 5.814703 6.712320 27 H 6.528575 5.175176 6.720344 5.034451 6.514825 28 H 4.949348 3.920818 5.124580 2.995077 4.775360 29 C 3.809519 4.880073 4.790918 4.709363 5.943142 30 H 4.031166 5.375530 5.222435 5.650917 6.786490 31 H 4.853840 5.772228 5.724644 5.150613 6.440661 32 H 3.407402 4.256935 4.551441 4.352009 5.815759 33 H 4.243367 5.389355 4.556242 4.762190 5.318265 34 H 3.301010 3.898325 2.741334 3.034578 3.115368 11 12 13 14 15 11 H 0.000000 12 H 1.766495 0.000000 13 H 1.769746 1.767207 0.000000 14 C 3.323090 3.284795 4.063421 0.000000 15 H 3.138614 3.543463 4.311423 1.096247 0.000000 16 H 4.319314 4.309960 4.939798 1.096569 1.768631 17 H 3.670931 3.150875 4.332652 1.096030 1.774849 18 C 3.302318 4.054255 3.353260 3.090566 3.333298 19 C 4.607137 5.283844 4.730424 3.517673 3.793817 20 C 5.604785 6.492695 5.720720 4.836007 4.960672 21 C 5.605160 6.721378 5.664268 5.639869 5.633625 22 C 4.601747 5.819861 4.586280 5.395091 5.343643 23 C 3.320319 4.433476 3.274361 4.250411 4.280421 24 H 2.714511 3.905176 2.536958 4.515327 4.499137 25 H 5.029785 6.350337 4.965355 6.309329 6.184461 26 H 6.599219 7.776232 6.659255 6.679025 6.626527 27 H 6.599401 7.422954 6.745634 5.441817 5.586985 28 H 5.066175 5.484005 5.229622 3.190019 3.631689 29 C 6.860848 5.740411 6.331689 4.715073 5.798451 30 H 7.758485 6.548028 7.062874 5.794037 6.880825 31 H 7.264382 6.187141 6.974570 4.738578 5.764832 32 H 6.704914 5.817768 6.160940 4.507843 5.589571 33 H 6.254944 4.741474 5.708120 4.802309 5.778725 34 H 4.126903 2.588099 3.397776 3.727352 4.579217 16 17 18 19 20 16 H 0.000000 17 H 1.766655 0.000000 18 C 3.285756 4.046374 0.000000 19 C 3.253564 4.538126 1.408566 0.000000 20 C 4.521446 5.886800 2.447803 1.395096 0.000000 21 C 5.543453 6.694444 2.831492 2.417219 1.396524 22 C 5.571586 6.386402 2.446808 2.782420 2.412704 23 C 4.597648 5.166499 1.406770 2.403081 2.784136 24 H 5.081124 5.294515 2.163839 3.396867 3.871513 25 H 6.573530 7.268103 3.426475 3.869725 3.400065 26 H 6.529903 7.745438 3.918567 3.403567 2.158351 27 H 4.931402 6.472889 3.427950 2.154900 1.087315 28 H 2.624399 4.134096 2.167087 1.088785 2.140540 29 C 4.459057 4.363283 5.917722 5.957671 7.167235 30 H 5.549880 5.422044 6.807529 6.839032 7.985306 31 H 4.357268 4.288898 6.382399 6.314358 7.531709 32 H 4.113353 4.415053 5.258705 5.133588 6.259976 33 H 5.009221 4.091800 6.428929 6.904093 8.240466 34 H 4.329116 3.276509 4.780910 5.635233 6.958627 21 22 23 24 25 21 C 0.000000 22 C 1.395126 0.000000 23 C 2.418408 1.396830 0.000000 24 H 3.394408 2.142599 1.087575 0.000000 25 H 2.156116 1.087323 2.155707 2.460138 0.000000 26 H 1.087075 2.157517 3.405012 4.290417 2.487128 27 H 2.157391 3.399849 3.871434 4.958827 4.301167 28 H 3.393904 3.870978 3.398096 4.310609 4.958298 29 C 8.197518 8.184012 7.142722 7.444512 9.135112 30 H 8.988798 8.980574 7.972741 8.249415 9.902475 31 H 8.655543 8.721389 7.688221 8.038000 9.714573 32 H 7.325417 7.426023 6.498487 6.921996 8.401214 33 H 9.073826 8.737339 7.486156 7.481757 9.575149 34 H 7.521264 6.922178 5.588548 5.383620 7.639984 26 27 28 29 30 26 H 0.000000 27 H 2.487902 0.000000 28 H 4.289248 2.457869 0.000000 29 C 9.155326 7.458680 5.252107 0.000000 30 H 9.914409 8.244127 6.160061 1.098485 0.000000 31 H 9.607633 7.740147 5.487269 1.098876 1.759928 32 H 8.240931 6.491340 4.409926 1.093628 1.770426 33 H 10.116390 8.755212 6.400070 2.196815 2.534872 34 H 8.589286 7.699252 5.470919 3.500996 4.125423 31 32 33 34 31 H 0.000000 32 H 1.771386 0.000000 33 H 2.573182 3.111313 0.000000 34 H 4.125133 3.825646 2.330001 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0260370 0.3315060 0.3105306 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2589187627 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000541 0.000689 -0.000207 Rot= 1.000000 -0.000041 -0.000026 -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) = -796.940636621 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 0.000399861 0.002557422 -0.000298318 2 6 -0.000584517 -0.004608742 0.000393673 3 6 0.000134350 0.004694435 0.000134774 4 1 0.000064442 -0.002632515 -0.000226347 5 6 -0.000018078 -0.000004649 0.000007848 6 1 -0.000004865 0.000002212 -0.000000594 7 1 0.000000003 -0.000001854 0.000002756 8 1 0.000002418 0.000002603 -0.000002191 9 14 -0.000007471 -0.000012009 -0.000026092 10 6 0.000001628 0.000002684 0.000001330 11 1 0.000000069 0.000006610 -0.000003731 12 1 0.000001068 0.000005497 -0.000007024 13 1 -0.000001960 0.000006416 -0.000004823 14 6 -0.000003488 -0.000012057 -0.000019256 15 1 0.000004981 0.000000113 0.000016838 16 1 0.000005060 0.000002554 0.000006255 17 1 0.000007856 0.000021335 0.000004104 18 6 0.000010558 -0.000014262 -0.000006002 19 6 0.000002587 -0.000002642 -0.000004035 20 6 0.000001331 -0.000004057 0.000004867 21 6 -0.000000690 -0.000006968 0.000000575 22 6 -0.000005290 -0.000011678 0.000001917 23 6 0.000003482 0.000009826 0.000002558 24 1 -0.000005368 0.000001433 0.000001142 25 1 -0.000002857 -0.000004103 0.000000993 26 1 -0.000001921 -0.000005888 0.000003088 27 1 0.000000674 -0.000007569 0.000003350 28 1 0.000000262 0.000001765 0.000003422 29 6 -0.000014005 -0.000002269 0.000011625 30 1 0.000001590 0.000001746 -0.000000419 31 1 0.000004111 0.000003132 -0.000004858 32 1 0.000001832 0.000000363 0.000003312 33 1 0.000000261 0.000009406 -0.000001022 34 1 0.000002084 0.000001714 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694435 RMS 0.000751406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045411 RMS 0.000245434 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= -6.59D-07 DEPred=-6.48D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00102 0.00156 0.00170 0.00232 0.00350 Eigenvalues --- 0.00822 0.01189 0.01492 0.01909 0.02001 Eigenvalues --- 0.02070 0.02074 0.02133 0.02141 0.02144 Eigenvalues --- 0.02146 0.02156 0.02563 0.03280 0.03574 Eigenvalues --- 0.04230 0.04979 0.05059 0.05394 0.05459 Eigenvalues --- 0.05506 0.05610 0.05737 0.05825 0.05855 Eigenvalues --- 0.07160 0.07273 0.11822 0.13818 0.14580 Eigenvalues --- 0.15830 0.15893 0.15931 0.15977 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16078 0.16111 Eigenvalues --- 0.16213 0.16259 0.16640 0.17091 0.18642 Eigenvalues --- 0.19526 0.19809 0.19900 0.20011 0.21999 Eigenvalues --- 0.22003 0.22125 0.23450 0.23735 0.24943 Eigenvalues --- 0.28660 0.31910 0.32459 0.33828 0.33863 Eigenvalues --- 0.33943 0.34052 0.34085 0.34095 0.34101 Eigenvalues --- 0.34106 0.34132 0.34175 0.34488 0.34523 Eigenvalues --- 0.34600 0.34680 0.34796 0.34984 0.35097 Eigenvalues --- 0.35124 0.35127 0.35153 0.41327 0.41483 Eigenvalues --- 0.44822 0.45528 0.46270 0.46345 0.58377 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.61238564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01465 -0.01465 Iteration 1 RMS(Cart)= 0.00100175 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 -0.00001 0.00000 0.00000 0.00000 2.53418 R2 2.84100 -0.00001 0.00000 -0.00004 -0.00004 2.84096 R3 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R4 2.85027 0.00000 0.00000 0.00003 0.00003 2.85030 R5 2.06437 0.00000 0.00000 -0.00001 -0.00001 2.06435 R6 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R7 2.91987 0.00001 0.00000 0.00004 0.00005 2.91992 R8 3.63516 -0.00002 -0.00001 -0.00013 -0.00014 3.63502 R9 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R10 2.07110 0.00001 0.00000 0.00002 0.00002 2.07112 R11 2.07342 -0.00001 0.00000 -0.00001 -0.00001 2.07341 R12 3.58117 0.00000 0.00000 -0.00003 -0.00003 3.58114 R13 3.57811 0.00000 0.00000 0.00002 0.00002 3.57813 R14 3.58351 0.00001 0.00000 0.00002 0.00002 3.58353 R15 2.07196 0.00000 0.00000 0.00000 0.00000 2.07195 R16 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R17 2.07148 0.00000 0.00000 -0.00001 -0.00001 2.07148 R18 2.07161 0.00001 0.00000 0.00003 0.00003 2.07164 R19 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07220 R20 2.07120 0.00000 0.00000 -0.00001 -0.00002 2.07118 R21 2.66180 0.00000 0.00000 0.00000 0.00000 2.66180 R22 2.65841 0.00000 0.00000 0.00001 0.00001 2.65842 R23 2.63635 0.00000 0.00000 0.00001 0.00001 2.63636 R24 2.05751 0.00000 0.00000 -0.00001 -0.00001 2.05750 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63641 0.00000 0.00000 0.00001 0.00001 2.63641 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63963 0.00000 0.00000 -0.00001 -0.00001 2.63962 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 0.00001 0.00001 2.05523 R32 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R33 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R34 2.06666 0.00000 0.00000 0.00000 0.00000 2.06666 A1 2.23226 -0.00001 0.00000 -0.00003 -0.00003 2.23224 A2 2.04733 0.00000 0.00000 0.00000 0.00000 2.04732 A3 2.00354 0.00001 0.00000 0.00003 0.00003 2.00357 A4 2.23993 0.00000 0.00000 -0.00010 -0.00010 2.23983 A5 2.03401 0.00008 0.00000 0.00006 0.00006 2.03406 A6 2.00668 -0.00001 0.00000 0.00005 0.00005 2.00673 A7 1.90955 0.00001 0.00000 -0.00002 -0.00002 1.90953 A8 1.94140 -0.00023 0.00000 -0.00002 -0.00002 1.94138 A9 1.93073 0.00027 0.00001 0.00009 0.00010 1.93083 A10 1.89960 -0.00069 -0.00001 -0.00009 -0.00010 1.89950 A11 1.81687 0.00071 0.00001 0.00009 0.00010 1.81697 A12 1.96098 -0.00003 -0.00001 -0.00005 -0.00006 1.96092 A13 1.93519 0.00000 0.00000 -0.00002 -0.00002 1.93517 A14 1.94603 0.00000 0.00000 -0.00001 -0.00001 1.94602 A15 1.94113 0.00000 0.00000 0.00007 0.00007 1.94120 A16 1.88808 0.00000 0.00000 -0.00001 -0.00001 1.88807 A17 1.87043 0.00000 0.00000 -0.00001 -0.00002 1.87041 A18 1.88004 0.00000 0.00000 -0.00002 -0.00002 1.88002 A19 1.92850 -0.00001 0.00000 -0.00010 -0.00010 1.92840 A20 1.90120 0.00004 0.00000 0.00032 0.00033 1.90153 A21 1.89935 -0.00002 -0.00001 -0.00007 -0.00008 1.89927 A22 1.91270 -0.00002 0.00000 -0.00013 -0.00013 1.91257 A23 1.91468 0.00002 0.00000 0.00009 0.00010 1.91477 A24 1.90719 -0.00001 0.00000 -0.00011 -0.00011 1.90708 A25 1.93942 0.00000 0.00000 0.00005 0.00005 1.93946 A26 1.93229 -0.00001 0.00000 -0.00012 -0.00012 1.93217 A27 1.96188 0.00000 0.00000 0.00004 0.00003 1.96192 A28 1.87325 0.00000 0.00000 0.00001 0.00001 1.87326 A29 1.87858 0.00000 0.00000 0.00003 0.00004 1.87862 A30 1.87466 0.00000 0.00000 -0.00001 -0.00001 1.87465 A31 1.94018 -0.00003 0.00000 -0.00026 -0.00026 1.93992 A32 1.94997 0.00000 0.00000 0.00008 0.00007 1.95004 A33 1.93343 0.00003 0.00000 0.00022 0.00022 1.93365 A34 1.87661 0.00001 0.00000 -0.00001 -0.00002 1.87659 A35 1.88691 0.00000 0.00000 -0.00007 -0.00008 1.88684 A36 1.87383 0.00000 0.00000 0.00006 0.00006 1.87389 A37 2.10425 0.00000 0.00000 0.00002 0.00002 2.10427 A38 2.13331 0.00000 0.00000 -0.00003 -0.00002 2.13328 A39 2.04559 0.00000 0.00000 0.00001 0.00001 2.04560 A40 2.12293 0.00000 0.00000 -0.00001 -0.00001 2.12292 A41 2.09181 0.00000 0.00000 -0.00001 -0.00001 2.09180 A42 2.06844 0.00000 0.00000 0.00002 0.00002 2.06846 A43 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08735 0.00000 0.00000 0.00001 0.00001 2.08735 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A48 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A49 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09244 0.00000 0.00000 0.00001 0.00001 2.09245 A52 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A53 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A54 2.07085 0.00000 0.00000 0.00000 0.00000 2.07084 A55 1.93144 0.00000 0.00000 0.00003 0.00003 1.93147 A56 1.93925 0.00000 0.00000 0.00002 0.00002 1.93927 A57 1.96927 0.00000 0.00000 -0.00002 -0.00002 1.96925 A58 1.85769 0.00000 0.00000 -0.00002 -0.00002 1.85766 A59 1.88025 0.00000 0.00000 0.00000 -0.00001 1.88025 A60 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 D1 -0.04793 0.00052 0.00002 0.00014 0.00016 -0.04776 D2 -3.10812 -0.00052 0.00000 0.00005 0.00005 -3.10807 D3 3.10571 0.00052 0.00001 0.00010 0.00011 3.10582 D4 0.04551 -0.00051 -0.00001 0.00001 0.00000 0.04551 D5 2.16940 0.00000 -0.00008 -0.00031 -0.00039 2.16901 D6 -2.05394 0.00000 -0.00008 -0.00030 -0.00039 -2.05433 D7 0.06118 0.00000 -0.00008 -0.00031 -0.00039 0.06080 D8 -0.98399 0.00000 -0.00007 -0.00027 -0.00034 -0.98432 D9 1.07586 0.00000 -0.00007 -0.00027 -0.00034 1.07553 D10 -3.09220 0.00000 -0.00007 -0.00027 -0.00034 -3.09254 D11 0.26180 -0.00205 0.00000 0.00000 0.00000 0.26180 D12 -1.83747 -0.00105 0.00002 0.00013 0.00015 -1.83731 D13 2.25346 -0.00103 0.00002 0.00015 0.00016 2.25363 D14 -2.96013 -0.00102 0.00002 0.00009 0.00011 -2.96001 D15 1.22380 -0.00002 0.00004 0.00023 0.00027 1.22407 D16 -0.96846 -0.00001 0.00004 0.00024 0.00028 -0.96818 D17 1.05751 -0.00024 0.00000 -0.00035 -0.00035 1.05716 D18 -3.12071 -0.00025 0.00000 -0.00038 -0.00038 -3.12109 D19 -1.02191 -0.00024 0.00000 -0.00037 -0.00036 -1.02227 D20 -1.04763 0.00034 0.00001 -0.00025 -0.00024 -1.04787 D21 1.05734 0.00034 0.00001 -0.00028 -0.00028 1.05706 D22 -3.12704 0.00034 0.00001 -0.00027 -0.00026 -3.12730 D23 -3.05035 -0.00009 0.00001 -0.00028 -0.00027 -3.05062 D24 -0.94539 -0.00009 0.00001 -0.00032 -0.00030 -0.94569 D25 1.15342 -0.00009 0.00001 -0.00030 -0.00029 1.15313 D26 1.09953 -0.00023 0.00004 -0.00008 -0.00004 1.09950 D27 -1.00250 -0.00022 0.00004 -0.00006 -0.00003 -1.00252 D28 -3.08035 -0.00022 0.00004 -0.00007 -0.00003 -3.08038 D29 -3.13416 0.00031 0.00006 -0.00001 0.00004 -3.13412 D30 1.04699 0.00032 0.00005 0.00000 0.00005 1.04704 D31 -1.03086 0.00032 0.00005 -0.00001 0.00005 -1.03082 D32 -1.08166 -0.00010 0.00004 -0.00009 -0.00005 -1.08171 D33 3.09949 -0.00009 0.00003 -0.00007 -0.00004 3.09946 D34 1.02164 -0.00009 0.00004 -0.00008 -0.00004 1.02160 D35 3.11457 -0.00001 -0.00002 -0.00045 -0.00048 3.11409 D36 -1.08867 -0.00001 -0.00002 -0.00049 -0.00051 -1.08918 D37 1.00794 -0.00002 -0.00003 -0.00056 -0.00058 1.00736 D38 -1.07347 0.00002 -0.00002 -0.00020 -0.00022 -1.07369 D39 1.00647 0.00001 -0.00002 -0.00023 -0.00025 1.00622 D40 3.10308 0.00001 -0.00002 -0.00030 -0.00032 3.10276 D41 1.02046 0.00000 -0.00002 -0.00036 -0.00038 1.02008 D42 3.10040 0.00000 -0.00002 -0.00040 -0.00041 3.09999 D43 -1.08618 0.00000 -0.00002 -0.00046 -0.00048 -1.08665 D44 3.10309 0.00001 0.00002 0.00079 0.00081 3.10391 D45 -1.08363 0.00000 0.00002 0.00064 0.00066 -1.08297 D46 1.00472 0.00001 0.00002 0.00092 0.00093 1.00566 D47 0.99136 0.00001 0.00001 0.00079 0.00081 0.99216 D48 3.08782 0.00000 0.00001 0.00064 0.00066 3.08848 D49 -1.10701 0.00001 0.00001 0.00091 0.00093 -1.10608 D50 -1.10714 0.00000 0.00001 0.00083 0.00084 -1.10630 D51 0.98932 -0.00001 0.00001 0.00068 0.00069 0.99001 D52 3.07767 0.00000 0.00001 0.00095 0.00096 3.07863 D53 1.19744 0.00002 -0.00007 0.00138 0.00131 1.19875 D54 -1.93467 0.00001 -0.00007 0.00132 0.00125 -1.93342 D55 -2.97395 0.00001 -0.00008 0.00127 0.00119 -2.97275 D56 0.17713 0.00000 -0.00007 0.00121 0.00114 0.17827 D57 -0.87666 -0.00001 -0.00007 0.00109 0.00102 -0.87564 D58 2.27441 -0.00001 -0.00006 0.00104 0.00097 2.27538 D59 -3.13197 0.00000 0.00000 0.00008 0.00008 -3.13189 D60 0.01338 0.00000 -0.00001 0.00016 0.00015 0.01353 D61 0.00061 0.00000 0.00000 0.00014 0.00013 0.00074 D62 -3.13723 0.00000 -0.00001 0.00021 0.00020 -3.13703 D63 3.13296 0.00000 0.00000 -0.00019 -0.00019 3.13277 D64 -0.01153 0.00000 0.00000 -0.00006 -0.00006 -0.01159 D65 0.00054 -0.00001 0.00001 -0.00025 -0.00024 0.00030 D66 3.13924 0.00000 0.00001 -0.00012 -0.00011 3.13912 D67 -0.00119 0.00000 0.00000 0.00003 0.00003 -0.00117 D68 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14011 D69 3.13669 0.00000 0.00000 -0.00005 -0.00004 3.13665 D70 -0.00223 0.00000 0.00000 -0.00006 -0.00006 -0.00229 D71 0.00061 0.00000 0.00000 -0.00009 -0.00008 0.00053 D72 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 D73 3.13954 0.00000 0.00000 -0.00007 -0.00006 3.13947 D74 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D75 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00049 D76 -3.13994 0.00000 0.00000 0.00005 0.00005 -3.13989 D77 3.14082 0.00000 0.00000 -0.00010 -0.00009 3.14072 D78 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00034 D79 -0.00111 0.00000 -0.00001 0.00020 0.00019 -0.00092 D80 -3.13983 0.00000 0.00000 0.00007 0.00006 -3.13977 D81 3.13935 0.00000 0.00000 0.00012 0.00012 3.13947 D82 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005156 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-5.156554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069539 0.022299 -0.076276 2 6 0 0.026075 0.181380 1.254576 3 6 0 1.165552 0.124955 2.241192 4 1 0 2.120360 0.193945 1.700834 5 6 0 1.142845 -1.192923 3.047534 6 1 0 1.241649 -2.059614 2.382761 7 1 0 1.956997 -1.229511 3.780346 8 1 0 0.197635 -1.308878 3.592494 9 14 0 1.156302 1.677578 3.376704 10 6 0 -0.428573 1.731119 4.414273 11 1 0 -0.432002 2.597694 5.085986 12 1 0 -1.311448 1.814224 3.769442 13 1 0 -0.555493 0.833132 5.029997 14 6 0 1.260740 3.229573 2.297065 15 1 0 1.219559 4.139379 2.907269 16 1 0 2.192792 3.260866 1.720224 17 1 0 0.431608 3.261851 1.580990 18 6 0 2.667338 1.608059 4.520372 19 6 0 3.966983 1.765258 4.000496 20 6 0 5.094777 1.706676 4.819615 21 6 0 4.950026 1.488902 6.191437 22 6 0 3.674136 1.330538 6.733112 23 6 0 2.550686 1.389474 5.905156 24 1 0 1.566810 1.264757 6.351551 25 1 0 3.552410 1.162188 7.800404 26 1 0 5.826323 1.444375 6.833196 27 1 0 6.085390 1.833101 4.389548 28 1 0 4.106946 1.940799 2.935115 29 6 0 1.279355 -0.199235 -0.940800 30 1 0 1.168525 -1.116487 -1.534972 31 1 0 1.408647 0.622573 -1.658751 32 1 0 2.203675 -0.286457 -0.362830 33 1 0 -0.877176 0.065937 -0.616654 34 1 0 -0.964402 0.299119 1.700055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341031 0.000000 3 C 2.565627 1.508311 0.000000 4 H 2.719090 2.141339 1.099274 0.000000 5 C 3.519509 2.520036 1.545156 2.166228 0.000000 6 H 3.428566 2.787915 2.190473 2.513102 1.096740 7 H 4.472478 3.478302 2.197716 2.525329 1.095990 8 H 3.904910 2.777798 2.195167 3.087673 1.097200 9 Si 3.980462 2.831863 1.923567 2.437030 2.889344 10 C 4.830447 3.548532 3.137400 4.027743 3.589896 11 H 5.790781 4.552813 4.093833 4.873583 4.583034 12 H 4.461802 3.283246 3.365221 4.322240 3.948119 13 H 5.207892 3.875152 3.352752 4.318805 3.304453 14 C 4.163930 3.450024 3.106580 3.210838 4.487268 15 H 5.212911 4.452141 4.069666 4.222959 5.334699 16 H 4.268950 3.794039 3.340744 3.067838 4.764491 17 H 3.656818 3.124149 3.288565 3.504040 4.743588 18 C 5.512928 4.435889 3.106384 3.201359 3.512667 19 C 5.903223 5.057618 3.692392 3.341779 4.199372 20 C 7.215254 6.381831 4.958721 4.567527 5.212074 21 C 8.078014 7.094188 5.637999 5.463464 5.618802 22 C 7.814882 6.681562 5.284294 5.387939 5.134080 23 C 6.618367 5.427803 4.116095 4.392129 4.100828 24 H 6.715838 5.433850 4.284298 4.804397 4.139621 25 H 8.687453 7.499660 6.138223 6.339797 5.826004 26 H 9.105145 8.146105 6.674590 6.452819 6.574309 27 H 7.707986 7.019368 5.633649 5.063347 5.948662 28 H 5.389784 4.751134 3.525708 2.919156 4.314945 29 C 1.503374 2.556415 3.200488 2.800020 4.112525 30 H 2.152300 3.281955 3.974997 3.618517 4.583216 31 H 2.158185 3.254786 3.939070 3.460790 5.051317 32 H 2.175311 2.752601 2.833352 2.120479 3.684783 33 H 1.090955 2.081032 3.513333 3.791090 4.369382 34 H 2.073889 1.092409 2.204511 3.086554 2.912452 6 7 8 9 10 6 H 0.000000 7 H 1.775961 0.000000 8 H 1.765510 1.771141 0.000000 9 Si 3.868050 3.042236 3.143966 0.000000 10 C 4.613712 3.854625 3.210769 1.895058 0.000000 11 H 5.639065 4.696755 4.229452 2.508180 1.096431 12 H 4.842294 4.466226 3.473098 2.502540 1.096440 13 H 4.313416 3.482632 2.687345 2.525214 1.096178 14 C 5.289916 4.750613 4.837961 1.893467 3.095434 15 H 6.221183 5.489177 5.585461 2.506958 3.284375 16 H 5.445285 4.946027 5.326219 2.514963 4.058273 17 H 5.442150 5.228414 4.999246 2.501938 3.333248 18 C 4.478146 3.017288 3.933054 1.896323 3.100172 19 C 4.967308 3.613468 4.881061 2.880405 4.415120 20 C 5.913526 4.421192 5.880594 4.194570 5.538257 21 C 6.391404 4.707585 6.096499 4.727649 5.669771 22 C 6.027908 4.268635 5.377365 4.210154 4.729662 23 C 5.100691 3.424378 4.262201 2.901789 3.348946 24 H 5.187337 3.603431 4.013805 3.031279 2.819946 25 H 6.713456 4.942311 5.921756 5.057280 5.257166 26 H 7.287218 5.607249 7.054408 5.814707 6.712461 27 H 6.530103 5.176326 6.721085 5.034476 6.514808 28 H 4.951598 3.922698 5.125940 2.995094 4.775229 29 C 3.809001 4.879538 4.790844 4.709396 5.943071 30 H 4.030318 5.374669 5.222121 5.650797 6.786243 31 H 4.853435 5.771887 5.724738 5.150973 6.440953 32 H 3.407029 4.256302 4.551277 4.351842 5.815500 33 H 4.243098 5.389280 4.556563 4.762282 5.318299 34 H 3.300964 3.898575 2.741771 3.034582 3.115239 11 12 13 14 15 11 H 0.000000 12 H 1.766504 0.000000 13 H 1.769764 1.767204 0.000000 14 C 3.323059 3.284396 4.063317 0.000000 15 H 3.138671 3.543401 4.311387 1.096263 0.000000 16 H 4.319455 4.309497 4.939793 1.096561 1.768628 17 H 3.670412 3.150110 4.332285 1.096022 1.774807 18 C 3.302303 4.054274 3.353635 3.090457 3.332529 19 C 4.606767 5.283712 4.730910 3.517051 3.792089 20 C 5.604475 6.492622 5.721266 4.835526 4.959074 21 C 5.605146 6.721454 5.664778 5.639761 5.632688 22 C 4.602073 5.820081 4.586695 5.395306 5.343371 23 C 3.320732 4.433708 3.274716 4.250676 4.280327 24 H 2.715442 3.905582 2.537119 4.515865 4.499679 25 H 5.030337 6.350663 4.965713 6.309721 6.184548 26 H 6.599206 7.776320 6.659783 6.678919 6.625573 27 H 6.598941 7.422809 6.746216 5.441127 5.585013 28 H 5.065551 5.483714 5.230085 3.188878 3.629261 29 C 6.861028 5.740441 6.331103 4.716020 5.799551 30 H 7.758473 6.547988 7.062016 5.794933 6.881878 31 H 7.265024 6.187426 6.974348 4.739917 5.766474 32 H 6.704827 5.817613 6.160281 4.508506 5.590175 33 H 6.255244 4.741619 5.707604 4.803024 5.779903 34 H 4.126915 2.588117 3.397189 3.727632 4.579810 16 17 18 19 20 16 H 0.000000 17 H 1.766680 0.000000 18 C 3.285999 4.046417 0.000000 19 C 3.253342 4.537916 1.408566 0.000000 20 C 4.521420 5.886629 2.447801 1.395101 0.000000 21 C 5.543820 6.694451 2.831487 2.417223 1.396522 22 C 5.572215 6.386573 2.446810 2.782432 2.412710 23 C 4.598243 5.166691 1.406774 2.403089 2.784136 24 H 5.081878 5.294839 2.163847 3.396879 3.871520 25 H 6.574313 7.268364 3.426480 3.869737 3.400069 26 H 6.530288 7.745440 3.918562 3.403571 2.158349 27 H 4.931137 6.472602 3.427949 2.154904 1.087316 28 H 2.623456 4.133636 2.167078 1.088780 2.140552 29 C 4.459565 4.365458 5.917534 5.958103 7.167449 30 H 5.550374 5.424215 6.807113 6.839388 7.985392 31 H 4.358090 4.291424 6.382558 6.314894 7.532069 32 H 4.113724 4.416916 5.258311 5.133946 6.260095 33 H 5.009320 4.093461 6.428901 6.904466 8.240708 34 H 4.328998 3.277316 4.780904 5.635614 6.958916 21 22 23 24 25 21 C 0.000000 22 C 1.395129 0.000000 23 C 2.418403 1.396827 0.000000 24 H 3.394411 2.142601 1.087583 0.000000 25 H 2.156118 1.087323 2.155708 2.460143 0.000000 26 H 1.087075 2.157518 3.405006 4.290419 2.487127 27 H 2.157389 3.399854 3.871434 4.958834 4.301168 28 H 3.393911 3.870985 3.398094 4.310610 4.958305 29 C 8.197100 8.183160 7.141946 7.443406 9.133943 30 H 8.988059 8.979267 7.971556 8.247800 9.900733 31 H 8.655481 8.721068 7.687983 8.037559 9.714038 32 H 7.324804 7.424912 6.497446 6.920604 8.399765 33 H 9.073656 8.736860 7.485720 7.481051 9.574439 34 H 7.521207 6.921815 5.588165 5.382927 7.639420 26 27 28 29 30 26 H 0.000000 27 H 2.487898 0.000000 28 H 4.289257 2.457888 0.000000 29 C 9.154856 7.459288 5.253355 0.000000 30 H 9.913593 8.244730 6.161412 1.098487 0.000000 31 H 9.607517 7.740751 5.488364 1.098880 1.759917 32 H 8.240275 6.491944 4.411298 1.093629 1.770425 33 H 10.116188 8.755699 6.400910 2.196819 2.535020 34 H 8.589219 7.699742 5.471660 3.500988 4.125375 31 32 33 34 31 H 0.000000 32 H 1.771388 0.000000 33 H 2.573091 3.111310 0.000000 34 H 4.125235 3.825585 2.330048 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0258883 0.3315088 0.3105607 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2619230203 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000050 -0.000003 -0.000066 Rot= 1.000000 0.000001 -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) = -796.940636692 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 0.000386576 0.002555987 -0.000292290 2 6 -0.000569221 -0.004595601 0.000395142 3 6 0.000127795 0.004663787 0.000121093 4 1 0.000063414 -0.002624827 -0.000223512 5 6 -0.000007950 -0.000004214 0.000010574 6 1 -0.000003400 0.000002944 -0.000001664 7 1 -0.000005081 0.000000303 -0.000001279 8 1 -0.000003490 0.000005855 -0.000003432 9 14 -0.000002502 0.000000635 -0.000017204 10 6 -0.000001221 0.000004019 -0.000000518 11 1 0.000000727 0.000005730 -0.000002794 12 1 0.000000108 0.000004768 -0.000002968 13 1 -0.000002763 0.000006738 -0.000000504 14 6 -0.000001900 -0.000004371 -0.000003835 15 1 0.000006688 -0.000002591 0.000009549 16 1 0.000005388 0.000002777 0.000000747 17 1 0.000007395 0.000010027 0.000000075 18 6 0.000007304 0.000002743 -0.000002955 19 6 0.000000358 -0.000004796 0.000001857 20 6 -0.000000086 -0.000006615 0.000002805 21 6 -0.000001377 -0.000005371 0.000002039 22 6 -0.000002643 -0.000002071 0.000002430 23 6 -0.000000209 -0.000008105 -0.000000572 24 1 -0.000002816 0.000002083 0.000000009 25 1 -0.000003105 -0.000003235 0.000001115 26 1 -0.000001738 -0.000007911 0.000002697 27 1 0.000000647 -0.000007196 0.000003447 28 1 0.000002354 -0.000003265 0.000001711 29 6 -0.000003735 0.000001275 0.000002067 30 1 -0.000000325 0.000000990 0.000000835 31 1 0.000003093 0.000002259 -0.000001868 32 1 0.000000970 -0.000000804 -0.000000177 33 1 0.000000441 0.000006134 -0.000002663 34 1 0.000000302 0.000001918 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663787 RMS 0.000748167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040640 RMS 0.000244783 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= -7.08D-08 DEPred=-5.16D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.26D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00105 0.00157 0.00169 0.00239 0.00330 Eigenvalues --- 0.00777 0.01245 0.01509 0.01906 0.01996 Eigenvalues --- 0.02072 0.02078 0.02137 0.02142 0.02145 Eigenvalues --- 0.02146 0.02196 0.02579 0.03324 0.03554 Eigenvalues --- 0.04074 0.04241 0.05033 0.05297 0.05403 Eigenvalues --- 0.05470 0.05635 0.05678 0.05822 0.05855 Eigenvalues --- 0.07163 0.07273 0.10344 0.12796 0.13868 Eigenvalues --- 0.15829 0.15917 0.15932 0.15982 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16012 0.16077 0.16158 Eigenvalues --- 0.16217 0.16268 0.16837 0.17099 0.18644 Eigenvalues --- 0.19552 0.19816 0.19964 0.20084 0.22000 Eigenvalues --- 0.22005 0.22235 0.23454 0.24138 0.25044 Eigenvalues --- 0.28640 0.31993 0.32392 0.33826 0.33872 Eigenvalues --- 0.33937 0.34050 0.34085 0.34087 0.34099 Eigenvalues --- 0.34104 0.34132 0.34176 0.34498 0.34522 Eigenvalues --- 0.34596 0.34698 0.34793 0.34988 0.35096 Eigenvalues --- 0.35124 0.35127 0.35153 0.41327 0.41486 Eigenvalues --- 0.44822 0.45530 0.46270 0.46345 0.58373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.42560189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51963 -0.50905 -0.01058 Iteration 1 RMS(Cart)= 0.00071744 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R2 2.84096 0.00000 -0.00002 -0.00001 -0.00003 2.84094 R3 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R4 2.85030 -0.00001 0.00002 -0.00003 -0.00001 2.85029 R5 2.06435 0.00000 -0.00001 0.00000 0.00000 2.06435 R6 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R7 2.91992 0.00000 0.00003 -0.00001 0.00002 2.91994 R8 3.63502 0.00000 -0.00008 0.00002 -0.00006 3.63496 R9 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R10 2.07112 0.00000 0.00001 -0.00001 0.00000 2.07112 R11 2.07341 0.00000 -0.00001 -0.00001 -0.00001 2.07339 R12 3.58114 0.00000 -0.00002 0.00003 0.00001 3.58115 R13 3.57813 0.00000 0.00001 -0.00002 -0.00001 3.57812 R14 3.58353 0.00000 0.00001 0.00003 0.00003 3.58356 R15 2.07195 0.00000 0.00000 0.00000 0.00000 2.07196 R16 2.07197 0.00000 0.00001 0.00000 0.00001 2.07198 R17 2.07148 0.00000 0.00000 0.00000 -0.00001 2.07147 R18 2.07164 0.00000 0.00002 0.00001 0.00002 2.07166 R19 2.07220 0.00000 -0.00001 0.00000 -0.00001 2.07220 R20 2.07118 0.00000 -0.00001 -0.00001 -0.00001 2.07117 R21 2.66180 0.00000 0.00000 0.00000 0.00000 2.66180 R22 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R23 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R24 2.05750 0.00000 0.00000 0.00000 0.00000 2.05749 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63962 0.00000 0.00000 0.00000 0.00000 2.63962 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05523 0.00000 0.00001 0.00000 0.00001 2.05524 R32 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R33 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R34 2.06666 0.00000 0.00000 0.00000 0.00000 2.06666 A1 2.23224 0.00000 -0.00001 0.00002 0.00001 2.23225 A2 2.04732 0.00000 0.00000 -0.00001 -0.00001 2.04731 A3 2.00357 0.00000 0.00002 -0.00001 0.00000 2.00358 A4 2.23983 0.00002 -0.00005 0.00004 -0.00002 2.23982 A5 2.03406 0.00006 0.00003 -0.00001 0.00002 2.03409 A6 2.00673 -0.00002 0.00003 -0.00004 -0.00001 2.00672 A7 1.90953 0.00001 -0.00001 0.00001 0.00000 1.90953 A8 1.94138 -0.00023 -0.00001 0.00003 0.00002 1.94140 A9 1.93083 0.00026 0.00006 0.00002 0.00008 1.93091 A10 1.89950 -0.00069 -0.00006 0.00009 0.00002 1.89952 A11 1.81697 0.00071 0.00006 -0.00010 -0.00005 1.81693 A12 1.96092 -0.00003 -0.00003 -0.00004 -0.00008 1.96085 A13 1.93517 0.00000 -0.00001 -0.00001 -0.00002 1.93515 A14 1.94602 0.00000 -0.00001 0.00000 0.00000 1.94602 A15 1.94120 0.00000 0.00004 -0.00004 0.00000 1.94120 A16 1.88807 0.00000 -0.00001 0.00001 0.00000 1.88807 A17 1.87041 0.00000 -0.00001 0.00003 0.00002 1.87043 A18 1.88002 0.00000 -0.00001 0.00002 0.00001 1.88003 A19 1.92840 0.00000 -0.00005 0.00005 0.00000 1.92840 A20 1.90153 0.00002 0.00017 0.00019 0.00036 1.90189 A21 1.89927 -0.00001 -0.00005 -0.00012 -0.00017 1.89909 A22 1.91257 -0.00001 -0.00006 -0.00008 -0.00014 1.91242 A23 1.91477 0.00001 0.00005 0.00002 0.00008 1.91485 A24 1.90708 0.00000 -0.00006 -0.00006 -0.00012 1.90696 A25 1.93946 0.00000 0.00002 -0.00003 0.00000 1.93946 A26 1.93217 0.00000 -0.00006 0.00001 -0.00005 1.93212 A27 1.96192 0.00000 0.00002 0.00004 0.00005 1.96197 A28 1.87326 0.00000 0.00001 -0.00001 -0.00001 1.87325 A29 1.87862 0.00000 0.00002 -0.00001 0.00001 1.87863 A30 1.87465 0.00000 0.00000 0.00000 0.00000 1.87465 A31 1.93992 -0.00002 -0.00014 -0.00016 -0.00030 1.93962 A32 1.95004 0.00001 0.00004 0.00006 0.00009 1.95013 A33 1.93365 0.00001 0.00012 0.00010 0.00022 1.93387 A34 1.87659 0.00000 -0.00001 -0.00002 -0.00003 1.87657 A35 1.88684 0.00000 -0.00004 0.00000 -0.00004 1.88680 A36 1.87389 0.00000 0.00003 0.00002 0.00005 1.87394 A37 2.10427 0.00000 0.00000 0.00001 0.00001 2.10428 A38 2.13328 0.00000 -0.00001 0.00000 -0.00001 2.13327 A39 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 A40 2.12292 0.00000 -0.00001 0.00000 0.00000 2.12292 A41 2.09180 0.00000 0.00000 0.00001 0.00000 2.09181 A42 2.06846 0.00000 0.00001 -0.00001 0.00000 2.06846 A43 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A48 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09510 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09245 0.00000 0.00000 0.00000 0.00001 2.09246 A52 2.12156 0.00000 0.00000 0.00000 0.00000 2.12157 A53 2.09078 0.00000 0.00000 -0.00001 -0.00001 2.09077 A54 2.07084 0.00000 0.00000 0.00000 0.00000 2.07085 A55 1.93147 0.00000 0.00001 -0.00001 0.00000 1.93147 A56 1.93927 0.00000 0.00001 0.00000 0.00002 1.93929 A57 1.96925 0.00000 -0.00001 0.00001 0.00001 1.96925 A58 1.85766 0.00000 -0.00001 0.00000 -0.00001 1.85765 A59 1.88025 0.00000 0.00000 -0.00001 -0.00001 1.88024 A60 1.88125 0.00000 0.00000 0.00000 -0.00001 1.88124 D1 -0.04776 0.00052 0.00010 -0.00008 0.00002 -0.04774 D2 -3.10807 -0.00052 0.00003 0.00002 0.00005 -3.10803 D3 3.10582 0.00052 0.00007 -0.00003 0.00004 3.10586 D4 0.04551 -0.00052 -0.00001 0.00007 0.00006 0.04558 D5 2.16901 0.00000 -0.00026 0.00008 -0.00017 2.16883 D6 -2.05433 0.00000 -0.00026 0.00008 -0.00018 -2.05450 D7 0.06080 0.00000 -0.00026 0.00009 -0.00017 0.06063 D8 -0.98432 0.00000 -0.00023 0.00003 -0.00019 -0.98452 D9 1.07553 0.00000 -0.00023 0.00003 -0.00019 1.07533 D10 -3.09254 0.00000 -0.00023 0.00004 -0.00019 -3.09272 D11 0.26180 -0.00204 0.00000 0.00000 0.00000 0.26180 D12 -1.83731 -0.00105 0.00009 -0.00013 -0.00004 -1.83735 D13 2.25363 -0.00103 0.00010 -0.00011 -0.00001 2.25362 D14 -2.96001 -0.00102 0.00008 -0.00010 -0.00002 -2.96004 D15 1.22407 -0.00002 0.00017 -0.00023 -0.00006 1.22400 D16 -0.96818 -0.00001 0.00017 -0.00021 -0.00004 -0.96822 D17 1.05716 -0.00024 -0.00018 0.00025 0.00007 1.05723 D18 -3.12109 -0.00024 -0.00020 0.00025 0.00005 -3.12104 D19 -1.02227 -0.00024 -0.00019 0.00025 0.00006 -1.02221 D20 -1.04787 0.00033 -0.00012 0.00016 0.00005 -1.04782 D21 1.05706 0.00033 -0.00014 0.00017 0.00003 1.05709 D22 -3.12730 0.00033 -0.00013 0.00017 0.00004 -3.12726 D23 -3.05062 -0.00009 -0.00013 0.00026 0.00013 -3.05049 D24 -0.94569 -0.00009 -0.00015 0.00026 0.00011 -0.94558 D25 1.15313 -0.00009 -0.00014 0.00026 0.00012 1.15325 D26 1.09950 -0.00022 0.00001 0.00039 0.00040 1.09990 D27 -1.00252 -0.00022 0.00001 0.00034 0.00035 -1.00217 D28 -3.08038 -0.00022 0.00001 0.00037 0.00039 -3.07999 D29 -3.13412 0.00031 0.00006 0.00035 0.00041 -3.13371 D30 1.04704 0.00032 0.00006 0.00030 0.00036 1.04740 D31 -1.03082 0.00032 0.00006 0.00033 0.00040 -1.03042 D32 -1.08171 -0.00010 0.00000 0.00037 0.00038 -1.08133 D33 3.09946 -0.00009 0.00000 0.00032 0.00032 3.09978 D34 1.02160 -0.00009 0.00001 0.00036 0.00036 1.02196 D35 3.11409 -0.00001 -0.00027 0.00025 -0.00002 3.11407 D36 -1.08918 -0.00001 -0.00028 0.00022 -0.00007 -1.08925 D37 1.00736 -0.00001 -0.00032 0.00025 -0.00007 1.00729 D38 -1.07369 0.00001 -0.00012 0.00046 0.00034 -1.07335 D39 1.00622 0.00001 -0.00014 0.00043 0.00029 1.00651 D40 3.10276 0.00001 -0.00018 0.00046 0.00029 3.10305 D41 1.02008 0.00000 -0.00021 0.00035 0.00014 1.02023 D42 3.09999 0.00000 -0.00022 0.00032 0.00010 3.10009 D43 -1.08665 0.00000 -0.00026 0.00035 0.00009 -1.08656 D44 3.10391 0.00000 0.00044 -0.00009 0.00035 3.10426 D45 -1.08297 0.00000 0.00036 -0.00018 0.00017 -1.08279 D46 1.00566 0.00001 0.00050 -0.00005 0.00045 1.00610 D47 0.99216 0.00000 0.00043 -0.00022 0.00021 0.99237 D48 3.08848 0.00000 0.00035 -0.00032 0.00003 3.08851 D49 -1.10608 0.00000 0.00049 -0.00018 0.00031 -1.10578 D50 -1.10630 0.00000 0.00044 -0.00016 0.00028 -1.10602 D51 0.99001 -0.00001 0.00036 -0.00026 0.00010 0.99011 D52 3.07863 0.00000 0.00050 -0.00012 0.00038 3.07901 D53 1.19875 0.00001 0.00063 -0.00002 0.00060 1.19935 D54 -1.93342 0.00001 0.00060 0.00015 0.00075 -1.93267 D55 -2.97275 0.00000 0.00057 -0.00002 0.00055 -2.97221 D56 0.17827 0.00000 0.00054 0.00015 0.00070 0.17896 D57 -0.87564 -0.00001 0.00048 -0.00014 0.00034 -0.87530 D58 2.27538 -0.00001 0.00046 0.00003 0.00049 2.27587 D59 -3.13189 0.00000 0.00004 0.00009 0.00014 -3.13175 D60 0.01353 0.00000 0.00008 0.00008 0.00015 0.01368 D61 0.00074 0.00000 0.00007 -0.00007 -0.00001 0.00073 D62 -3.13703 0.00000 0.00010 -0.00009 0.00001 -3.13702 D63 3.13277 0.00000 -0.00010 -0.00003 -0.00012 3.13265 D64 -0.01159 0.00000 -0.00003 -0.00016 -0.00019 -0.01179 D65 0.00030 0.00000 -0.00012 0.00014 0.00002 0.00033 D66 3.13912 0.00000 -0.00005 0.00001 -0.00005 3.13908 D67 -0.00117 0.00000 0.00001 -0.00001 0.00000 -0.00117 D68 -3.14011 0.00000 0.00000 0.00001 0.00002 -3.14010 D69 3.13665 0.00000 -0.00002 0.00001 -0.00001 3.13663 D70 -0.00229 0.00000 -0.00003 0.00003 0.00000 -0.00230 D71 0.00053 0.00000 -0.00004 0.00003 -0.00001 0.00052 D72 -3.13970 0.00000 -0.00001 -0.00001 -0.00001 -3.13971 D73 3.13947 0.00000 -0.00003 0.00001 -0.00002 3.13945 D74 -0.00076 0.00000 0.00000 -0.00003 -0.00003 -0.00079 D75 0.00049 0.00000 -0.00001 0.00004 0.00002 0.00051 D76 -3.13989 0.00000 0.00002 -0.00001 0.00001 -3.13988 D77 3.14072 0.00000 -0.00005 0.00007 0.00003 3.14075 D78 0.00034 0.00000 -0.00001 0.00002 0.00001 0.00036 D79 -0.00092 0.00000 0.00010 -0.00013 -0.00003 -0.00095 D80 -3.13977 0.00000 0.00003 0.00001 0.00004 -3.13973 D81 3.13947 0.00000 0.00006 -0.00007 -0.00002 3.13945 D82 0.00061 0.00000 -0.00001 0.00006 0.00005 0.00066 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-2.159264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070029 0.022076 -0.076403 2 6 0 0.026163 0.181397 1.254407 3 6 0 1.165334 0.124993 2.241373 4 1 0 2.120311 0.193763 1.701288 5 6 0 1.142198 -1.192717 3.047994 6 1 0 1.241141 -2.059545 2.383421 7 1 0 1.956101 -1.229241 3.781085 8 1 0 0.196792 -1.308445 3.592648 9 14 0 1.156082 1.677748 3.376653 10 6 0 -0.428734 1.731363 4.414321 11 1 0 -0.432145 2.598021 5.085926 12 1 0 -1.311620 1.814406 3.769491 13 1 0 -0.555660 0.833451 5.030144 14 6 0 1.260456 3.229983 2.297362 15 1 0 1.219582 4.139474 2.908077 16 1 0 2.192394 3.261438 1.720349 17 1 0 0.431152 3.262831 1.581524 18 6 0 2.667285 1.608158 4.520128 19 6 0 3.966830 1.765952 4.000185 20 6 0 5.094734 1.707172 4.819141 21 6 0 4.950198 1.488592 6.190856 22 6 0 3.674408 1.329637 6.732597 23 6 0 2.550851 1.388760 5.904801 24 1 0 1.567049 1.263606 6.351247 25 1 0 3.552850 1.160666 7.799810 26 1 0 5.826584 1.443897 6.832481 27 1 0 6.085267 1.834083 4.389031 28 1 0 4.106626 1.942139 2.934890 29 6 0 1.280068 -0.199789 -0.940505 30 1 0 1.169361 -1.117223 -1.534419 31 1 0 1.409620 0.621781 -1.658689 32 1 0 2.204222 -0.286883 -0.362249 33 1 0 -0.876514 0.065781 -0.617081 34 1 0 -0.964428 0.299320 1.699576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341031 0.000000 3 C 2.565612 1.508308 0.000000 4 H 2.719065 2.141334 1.099273 0.000000 5 C 3.519535 2.520055 1.545164 2.166252 0.000000 6 H 3.428613 2.787950 2.190463 2.513094 1.096739 7 H 4.472502 3.478313 2.197721 2.525364 1.095991 8 H 3.904905 2.777789 2.195167 3.087684 1.097193 9 Si 3.980497 2.831909 1.923537 2.436964 2.889252 10 C 4.830841 3.548856 3.137384 4.027702 3.589557 11 H 5.791141 4.553093 4.093811 4.873527 4.582731 12 H 4.462320 3.283600 3.365199 4.322279 3.947730 13 H 5.208323 3.875549 3.352756 4.318715 3.304088 14 C 4.164438 3.450378 3.106951 3.211430 4.487506 15 H 5.213593 4.452555 4.069827 4.223303 5.334588 16 H 4.269217 3.794247 3.341198 3.068581 4.764982 17 H 3.658090 3.125101 3.289445 3.505250 4.744263 18 C 5.512666 4.435775 3.106181 3.200867 3.512545 19 C 5.902942 5.057565 3.692499 3.341607 4.199873 20 C 7.214815 6.381671 4.958666 4.567122 5.212376 21 C 8.077453 7.093899 5.637643 5.462697 5.618528 22 C 7.814329 6.681220 5.283722 5.386974 5.133289 23 C 6.617938 5.427517 4.115516 4.391230 4.099960 24 H 6.715441 5.433533 4.283559 4.803413 4.138297 25 H 8.686838 7.499252 6.137514 6.338694 5.824896 26 H 9.104514 8.145778 6.674207 6.452010 6.574006 27 H 7.707565 7.019258 5.633753 5.063150 5.949271 28 H 5.389679 4.751254 3.526214 2.919596 4.316011 29 C 1.503360 2.556408 3.200467 2.799993 4.112546 30 H 2.152288 3.281900 3.974886 3.618396 4.583115 31 H 2.158189 3.254846 3.939156 3.460885 5.051413 32 H 2.175303 2.752599 2.833333 2.120436 3.684859 33 H 1.090957 2.081024 3.513318 3.791065 4.369415 34 H 2.073901 1.092407 2.204500 3.086545 2.912435 6 7 8 9 10 6 H 0.000000 7 H 1.775961 0.000000 8 H 1.765516 1.771144 0.000000 9 Si 3.867958 3.042068 3.143921 0.000000 10 C 4.613461 3.854037 3.210430 1.895065 0.000000 11 H 5.638825 4.696197 4.229175 2.508184 1.096431 12 H 4.842032 4.465638 3.472575 2.502509 1.096444 13 H 4.313126 3.481923 2.687061 2.525258 1.096173 14 C 5.290263 4.750793 4.838024 1.893462 3.095277 15 H 6.221219 5.488871 5.585208 2.506729 3.284008 16 H 5.445861 4.946581 5.326515 2.515027 4.058192 17 H 5.443051 5.228981 4.999610 2.502099 3.333096 18 C 4.477884 3.017085 3.933208 1.896341 3.100275 19 C 4.967668 3.614168 4.881720 2.880429 4.415165 20 C 5.913634 4.421662 5.881162 4.194593 5.538336 21 C 6.390847 4.707252 6.096635 4.727666 5.669913 22 C 6.026829 4.267535 5.377041 4.210167 4.729858 23 C 5.099634 3.423131 4.261756 2.901797 3.349154 24 H 5.185864 3.601580 4.012844 3.031272 2.820218 25 H 6.712006 4.940791 5.921136 5.057290 5.257399 26 H 7.286599 5.606899 7.054535 5.814724 6.712610 27 H 6.530571 5.177216 6.721893 5.034502 6.514860 28 H 4.952635 3.924086 5.126962 2.995124 4.775210 29 C 3.809027 4.879570 4.790832 4.709392 5.943358 30 H 4.030210 5.374579 5.221998 5.650723 6.786446 31 H 4.853508 5.772007 5.724793 5.151118 6.441441 32 H 3.407133 4.256386 4.551326 4.351754 5.815616 33 H 4.243169 5.389309 4.556566 4.762331 5.318803 34 H 3.300973 3.898547 2.741726 3.034669 3.115695 11 12 13 14 15 11 H 0.000000 12 H 1.766502 0.000000 13 H 1.769767 1.767200 0.000000 14 C 3.322705 3.284296 4.063218 0.000000 15 H 3.138042 3.543297 4.310967 1.096274 0.000000 16 H 4.319194 4.309408 4.939804 1.096558 1.768617 17 H 3.669889 3.149982 4.332281 1.096015 1.774786 18 C 3.302487 4.054340 3.353753 3.090334 3.331983 19 C 4.606751 5.283711 4.731098 3.516738 3.791263 20 C 5.604568 6.492660 5.721439 4.835287 4.958332 21 C 5.605472 6.721572 5.664886 5.639674 5.632167 22 C 4.602619 5.820264 4.586722 5.395349 5.343062 23 C 3.321315 4.433893 3.274722 4.250746 4.280077 24 H 2.716335 3.905839 2.536974 4.516040 4.499640 25 H 5.031038 6.350899 4.965680 6.309839 6.184374 26 H 6.599557 7.776448 6.659888 6.678842 6.625070 27 H 6.598934 7.422813 6.746421 5.440810 5.584169 28 H 5.065332 5.483636 5.230315 3.188364 3.628226 29 C 6.861289 5.740896 6.331360 4.716726 5.800383 30 H 7.758662 6.548372 7.062174 5.795606 6.882671 31 H 7.265498 6.188105 6.974784 4.740813 5.767637 32 H 6.704902 5.817889 6.160356 4.509165 5.590813 33 H 6.255717 4.742259 5.708188 4.803415 5.780600 34 H 4.127314 2.588547 3.397804 3.727767 4.580083 16 17 18 19 20 16 H 0.000000 17 H 1.766705 0.000000 18 C 3.285972 4.046433 0.000000 19 C 3.253114 4.537795 1.408566 0.000000 20 C 4.521264 5.886530 2.447800 1.395103 0.000000 21 C 5.543816 6.694448 2.831487 2.417226 1.396521 22 C 5.572329 6.386666 2.446813 2.782437 2.412711 23 C 4.598375 5.166816 1.406774 2.403089 2.784132 24 H 5.082086 5.295036 2.163847 3.396880 3.871520 25 H 6.574491 7.268505 3.426484 3.869742 3.400068 26 H 6.530290 7.745434 3.918562 3.403573 2.158346 27 H 4.930889 6.472436 3.427949 2.154906 1.087316 28 H 2.622965 4.133393 2.167078 1.088778 2.140553 29 C 4.460110 4.367039 5.917056 5.957620 7.166707 30 H 5.550927 5.425765 6.806542 6.838886 7.984578 31 H 4.358718 4.293196 6.382197 6.314372 7.531295 32 H 4.114358 4.418428 5.257681 5.133395 6.259242 33 H 5.009391 4.094507 6.428713 6.904180 8.240295 34 H 4.328984 3.277801 4.780995 5.635700 6.958964 21 22 23 24 25 21 C 0.000000 22 C 1.395131 0.000000 23 C 2.418400 1.396826 0.000000 24 H 3.394413 2.142604 1.087586 0.000000 25 H 2.156119 1.087323 2.155710 2.460150 0.000000 26 H 1.087076 2.157520 3.405005 4.290423 2.487129 27 H 2.157387 3.399854 3.871430 4.958833 4.301167 28 H 3.393911 3.870988 3.398094 4.310609 4.958308 29 C 8.196144 8.182206 7.141190 7.442682 9.132879 30 H 8.986927 8.978081 7.970600 8.246831 9.899375 31 H 8.654617 8.720321 7.687461 8.037151 9.713240 32 H 7.323652 7.423706 6.496449 6.919612 8.398417 33 H 9.073200 8.736474 7.485456 7.480867 9.574032 34 H 7.521221 6.921825 5.588201 5.382961 7.639410 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289256 2.457890 0.000000 29 C 9.153787 7.458587 5.253187 0.000000 30 H 9.912319 8.244004 6.161326 1.098487 0.000000 31 H 9.606529 7.739914 5.488001 1.098886 1.759915 32 H 8.239007 6.491200 4.411214 1.093629 1.770419 33 H 10.115666 8.755252 6.400695 2.196811 2.535076 34 H 8.589215 7.699797 5.471787 3.500985 4.125333 31 32 33 34 31 H 0.000000 32 H 1.771389 0.000000 33 H 2.573032 3.111309 0.000000 34 H 4.125291 3.825585 2.330057 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0256158 0.3315445 0.3105928 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2655839233 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000109 -0.000016 -0.000082 Rot= 1.000000 -0.000002 -0.000009 -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) = -796.940636718 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 0.000377552 0.002560247 -0.000290026 2 6 -0.000566593 -0.004597809 0.000398009 3 6 0.000126381 0.004667613 0.000111809 4 1 0.000064247 -0.002628696 -0.000222832 5 6 -0.000001803 -0.000000281 0.000003571 6 1 -0.000004129 0.000001780 -0.000000651 7 1 -0.000005483 -0.000000732 -0.000001496 8 1 -0.000006070 0.000004959 -0.000002530 9 14 0.000001046 0.000003125 -0.000002701 10 6 -0.000000273 0.000004575 -0.000002503 11 1 0.000001860 0.000004958 -0.000002306 12 1 0.000000243 0.000003992 -0.000002052 13 1 -0.000002713 0.000005373 0.000000784 14 6 0.000003292 0.000001736 0.000003118 15 1 0.000007221 -0.000001898 0.000002225 16 1 0.000003880 0.000001070 -0.000002420 17 1 0.000005618 0.000002239 -0.000001956 18 6 0.000002671 -0.000000391 -0.000001730 19 6 -0.000000631 -0.000003964 0.000003777 20 6 -0.000000483 -0.000006218 0.000002095 21 6 -0.000001551 -0.000005533 0.000002996 22 6 -0.000001215 -0.000003780 0.000001569 23 6 -0.000003018 -0.000001430 0.000001081 24 1 -0.000001621 0.000000573 -0.000000462 25 1 -0.000003333 -0.000003242 0.000001348 26 1 -0.000001961 -0.000007248 0.000002988 27 1 0.000000519 -0.000007781 0.000003225 28 1 0.000002404 -0.000004175 0.000001256 29 6 0.000003325 0.000002312 -0.000003715 30 1 -0.000000700 0.000000387 0.000000199 31 1 0.000001910 0.000000539 0.000001013 32 1 0.000000562 -0.000001103 0.000000059 33 1 0.000001177 0.000004009 -0.000003009 34 1 -0.000002330 0.000004795 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667613 RMS 0.000748728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041867 RMS 0.000244906 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= -2.61D-08 DEPred=-2.16D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.27D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00108 0.00157 0.00167 0.00240 0.00319 Eigenvalues --- 0.00710 0.01206 0.01508 0.01913 0.01993 Eigenvalues --- 0.02072 0.02078 0.02137 0.02142 0.02145 Eigenvalues --- 0.02146 0.02204 0.02569 0.03339 0.03617 Eigenvalues --- 0.03841 0.04240 0.05019 0.05264 0.05404 Eigenvalues --- 0.05475 0.05643 0.05716 0.05822 0.05856 Eigenvalues --- 0.07165 0.07273 0.10307 0.12697 0.13892 Eigenvalues --- 0.15824 0.15918 0.15963 0.15979 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16014 0.16083 0.16200 Eigenvalues --- 0.16256 0.16269 0.17016 0.17149 0.18688 Eigenvalues --- 0.19572 0.19820 0.19972 0.20100 0.22000 Eigenvalues --- 0.22006 0.22304 0.23454 0.24213 0.25093 Eigenvalues --- 0.28822 0.32009 0.32412 0.33829 0.33878 Eigenvalues --- 0.33941 0.34059 0.34085 0.34089 0.34100 Eigenvalues --- 0.34107 0.34134 0.34174 0.34503 0.34540 Eigenvalues --- 0.34600 0.34727 0.34807 0.34993 0.35101 Eigenvalues --- 0.35124 0.35127 0.35153 0.41328 0.41492 Eigenvalues --- 0.44825 0.45531 0.46274 0.46347 0.58357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.34715521D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36055 -0.50577 0.12687 0.01834 Iteration 1 RMS(Cart)= 0.00015471 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R2 2.84094 0.00000 0.00000 0.00001 0.00000 2.84094 R3 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R4 2.85029 0.00000 -0.00001 0.00000 -0.00001 2.85027 R5 2.06435 0.00000 0.00000 0.00001 0.00001 2.06436 R6 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R7 2.91994 0.00000 0.00000 0.00000 0.00000 2.91993 R8 3.63496 0.00000 0.00001 0.00001 0.00002 3.63497 R9 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R10 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R11 2.07339 0.00000 0.00000 0.00000 0.00000 2.07339 R12 3.58115 0.00000 0.00001 0.00000 0.00001 3.58116 R13 3.57812 0.00000 -0.00001 0.00000 -0.00001 3.57812 R14 3.58356 0.00000 0.00001 0.00000 0.00001 3.58357 R15 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R16 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R17 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R18 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R19 2.07220 0.00000 0.00000 0.00000 0.00000 2.07219 R20 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R21 2.66180 0.00000 0.00000 0.00000 0.00000 2.66180 R22 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R23 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R24 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63962 0.00000 0.00000 0.00000 0.00000 2.63962 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R33 2.07659 0.00000 0.00000 -0.00001 0.00000 2.07659 R34 2.06666 0.00000 0.00000 0.00000 0.00000 2.06666 A1 2.23225 0.00000 0.00000 0.00000 0.00001 2.23225 A2 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 A3 2.00358 0.00000 0.00000 -0.00001 -0.00001 2.00357 A4 2.23982 0.00003 0.00001 0.00001 0.00002 2.23984 A5 2.03409 0.00006 0.00000 -0.00001 -0.00001 2.03408 A6 2.00672 -0.00002 -0.00002 0.00000 -0.00002 2.00671 A7 1.90953 0.00002 0.00000 0.00002 0.00001 1.90955 A8 1.94140 -0.00023 0.00001 0.00000 0.00001 1.94140 A9 1.93091 0.00026 0.00000 -0.00001 -0.00002 1.93089 A10 1.89952 -0.00069 0.00004 -0.00001 0.00003 1.89955 A11 1.81693 0.00071 -0.00004 0.00002 -0.00002 1.81690 A12 1.96085 -0.00002 -0.00001 0.00000 -0.00002 1.96083 A13 1.93515 0.00000 0.00000 0.00000 -0.00001 1.93514 A14 1.94602 0.00000 0.00000 0.00001 0.00001 1.94603 A15 1.94120 0.00000 -0.00002 -0.00001 -0.00003 1.94117 A16 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A17 1.87043 0.00000 0.00001 0.00000 0.00001 1.87044 A18 1.88003 0.00000 0.00001 0.00001 0.00002 1.88005 A19 1.92840 0.00000 0.00001 0.00000 0.00002 1.92842 A20 1.90189 0.00000 0.00008 0.00002 0.00010 1.90199 A21 1.89909 0.00000 -0.00004 0.00002 -0.00002 1.89907 A22 1.91242 0.00000 -0.00004 -0.00003 -0.00007 1.91236 A23 1.91485 0.00000 0.00001 -0.00001 0.00000 1.91485 A24 1.90696 0.00000 -0.00003 0.00000 -0.00003 1.90693 A25 1.93946 0.00000 -0.00001 -0.00001 -0.00002 1.93944 A26 1.93212 0.00000 0.00000 0.00000 0.00000 1.93212 A27 1.96197 0.00000 0.00002 0.00002 0.00004 1.96201 A28 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A29 1.87863 0.00000 0.00000 0.00000 -0.00001 1.87862 A30 1.87465 0.00000 0.00000 0.00000 0.00000 1.87465 A31 1.93962 -0.00001 -0.00007 -0.00003 -0.00011 1.93951 A32 1.95013 0.00001 0.00003 0.00003 0.00006 1.95019 A33 1.93387 0.00000 0.00004 0.00001 0.00005 1.93392 A34 1.87657 0.00000 -0.00001 0.00000 0.00000 1.87656 A35 1.88680 0.00000 0.00000 0.00001 0.00001 1.88681 A36 1.87394 0.00000 0.00001 -0.00001 0.00000 1.87394 A37 2.10428 0.00000 0.00001 0.00001 0.00001 2.10429 A38 2.13327 0.00000 -0.00001 -0.00001 -0.00001 2.13326 A39 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 A40 2.12292 0.00000 0.00000 0.00000 0.00000 2.12291 A41 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A42 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A43 2.09383 0.00000 0.00000 0.00000 0.00000 2.09384 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A48 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A49 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12157 0.00000 0.00000 0.00000 0.00000 2.12157 A53 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A54 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A55 1.93147 0.00000 0.00000 0.00000 0.00000 1.93146 A56 1.93929 0.00000 0.00000 -0.00001 -0.00001 1.93928 A57 1.96925 0.00000 0.00000 0.00000 0.00000 1.96926 A58 1.85765 0.00000 0.00000 0.00000 0.00001 1.85766 A59 1.88024 0.00000 0.00000 0.00000 0.00000 1.88024 A60 1.88124 0.00000 0.00000 0.00000 0.00000 1.88124 D1 -0.04774 0.00052 -0.00005 0.00000 -0.00005 -0.04780 D2 -3.10803 -0.00052 0.00001 -0.00002 -0.00001 -3.10804 D3 3.10586 0.00052 -0.00002 -0.00001 -0.00003 3.10583 D4 0.04558 -0.00052 0.00004 -0.00003 0.00001 0.04559 D5 2.16883 0.00000 0.00009 -0.00004 0.00005 2.16889 D6 -2.05450 0.00000 0.00010 -0.00004 0.00005 -2.05445 D7 0.06063 0.00000 0.00010 -0.00004 0.00005 0.06068 D8 -0.98452 0.00000 0.00007 -0.00004 0.00003 -0.98449 D9 1.07533 0.00000 0.00007 -0.00004 0.00003 1.07536 D10 -3.09272 0.00000 0.00007 -0.00004 0.00003 -3.09269 D11 0.26180 -0.00204 0.00000 0.00000 0.00000 0.26180 D12 -1.83735 -0.00105 -0.00006 0.00000 -0.00006 -1.83741 D13 2.25362 -0.00104 -0.00005 0.00002 -0.00003 2.25359 D14 -2.96004 -0.00102 -0.00006 0.00001 -0.00004 -2.96008 D15 1.22400 -0.00002 -0.00012 0.00002 -0.00010 1.22390 D16 -0.96822 -0.00001 -0.00011 0.00004 -0.00007 -0.96829 D17 1.05723 -0.00024 0.00007 0.00001 0.00009 1.05731 D18 -3.12104 -0.00024 0.00007 0.00001 0.00009 -3.12095 D19 -1.02221 -0.00024 0.00007 0.00002 0.00010 -1.02211 D20 -1.04782 0.00034 0.00004 0.00000 0.00004 -1.04778 D21 1.05709 0.00034 0.00004 0.00000 0.00004 1.05713 D22 -3.12726 0.00034 0.00004 0.00001 0.00005 -3.12721 D23 -3.05049 -0.00010 0.00007 -0.00001 0.00006 -3.05044 D24 -0.94558 -0.00010 0.00007 -0.00001 0.00006 -0.94552 D25 1.15325 -0.00010 0.00007 0.00000 0.00007 1.15332 D26 1.09990 -0.00022 0.00010 0.00004 0.00014 1.10004 D27 -1.00217 -0.00022 0.00008 0.00006 0.00015 -1.00202 D28 -3.07999 -0.00022 0.00009 0.00005 0.00014 -3.07985 D29 -3.13371 0.00032 0.00007 0.00006 0.00014 -3.13357 D30 1.04740 0.00032 0.00006 0.00009 0.00015 1.04755 D31 -1.03042 0.00032 0.00007 0.00007 0.00014 -1.03028 D32 -1.08133 -0.00010 0.00009 0.00006 0.00015 -1.08117 D33 3.09978 -0.00009 0.00008 0.00008 0.00016 3.09994 D34 1.02196 -0.00010 0.00009 0.00007 0.00016 1.02212 D35 3.11407 0.00000 0.00009 0.00010 0.00020 3.11427 D36 -1.08925 0.00000 0.00008 0.00010 0.00018 -1.08907 D37 1.00729 0.00000 0.00009 0.00010 0.00019 1.00748 D38 -1.07335 0.00000 0.00017 0.00011 0.00028 -1.07307 D39 1.00651 0.00000 0.00016 0.00010 0.00027 1.00678 D40 3.10305 0.00000 0.00017 0.00011 0.00028 3.10333 D41 1.02023 0.00000 0.00013 0.00008 0.00021 1.02043 D42 3.10009 0.00000 0.00011 0.00008 0.00019 3.10028 D43 -1.08656 0.00000 0.00012 0.00008 0.00021 -1.08635 D44 3.10426 0.00000 -0.00002 0.00007 0.00005 3.10430 D45 -1.08279 0.00000 -0.00006 0.00007 0.00001 -1.08278 D46 1.00610 0.00000 0.00000 0.00007 0.00008 1.00618 D47 0.99237 0.00000 -0.00006 0.00007 0.00001 0.99238 D48 3.08851 0.00000 -0.00010 0.00007 -0.00003 3.08848 D49 -1.10578 0.00000 -0.00004 0.00008 0.00004 -1.10574 D50 -1.10602 0.00000 -0.00003 0.00010 0.00006 -1.10596 D51 0.99011 0.00000 -0.00007 0.00010 0.00002 0.99014 D52 3.07901 0.00000 -0.00001 0.00010 0.00009 3.07910 D53 1.19935 0.00000 0.00012 -0.00006 0.00006 1.19941 D54 -1.93267 0.00000 0.00017 -0.00010 0.00007 -1.93259 D55 -2.97221 0.00000 0.00012 -0.00005 0.00007 -2.97214 D56 0.17896 0.00000 0.00017 -0.00009 0.00008 0.17905 D57 -0.87530 0.00000 0.00006 -0.00009 -0.00003 -0.87533 D58 2.27587 0.00000 0.00012 -0.00013 -0.00001 2.27586 D59 -3.13175 0.00000 0.00004 -0.00001 0.00003 -3.13172 D60 0.01368 0.00000 0.00004 -0.00002 0.00002 0.01371 D61 0.00073 0.00000 -0.00002 0.00003 0.00002 0.00075 D62 -3.13702 0.00000 -0.00001 0.00002 0.00001 -3.13701 D63 3.13265 0.00000 -0.00002 -0.00002 -0.00004 3.13261 D64 -0.01179 0.00000 -0.00006 0.00003 -0.00003 -0.01181 D65 0.00033 0.00000 0.00003 -0.00005 -0.00002 0.00030 D66 3.13908 0.00000 -0.00001 -0.00001 -0.00001 3.13906 D67 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D68 -3.14010 0.00000 0.00001 -0.00001 -0.00001 -3.14010 D69 3.13663 0.00000 0.00000 0.00001 0.00000 3.13664 D70 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00229 D71 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D72 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13972 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00079 0.00000 -0.00001 0.00001 0.00000 -0.00079 D75 0.00051 0.00000 0.00001 -0.00002 -0.00001 0.00051 D76 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D77 3.14075 0.00000 0.00002 -0.00002 -0.00001 3.14074 D78 0.00036 0.00000 0.00001 0.00000 0.00000 0.00036 D79 -0.00095 0.00000 -0.00003 0.00005 0.00002 -0.00093 D80 -3.13973 0.00000 0.00001 0.00000 0.00001 -3.13972 D81 3.13945 0.00000 -0.00002 0.00003 0.00001 3.13946 D82 0.00066 0.00000 0.00002 -0.00002 0.00000 0.00067 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.597989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.341 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0993 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5452 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9235 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -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) 1.8951 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8935 -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) 1.0964 -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) 1.096 -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) 1.0985 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.8983 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3021 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.7964 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.332 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.5445 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.9768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.4081 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.2338 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.6331 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.8346 -DE/DX = -0.0007 ! ! A11 A(4,3,9) 104.1021 -DE/DX = 0.0007 ! ! A12 A(5,3,9) 112.3482 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.876 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4986 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2224 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1785 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1677 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7179 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4894 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9702 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8101 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5738 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7127 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2606 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1228 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7025 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4128 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3296 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6374 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4095 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1318 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7344 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8026 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5194 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1056 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.369 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5662 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2275 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2041 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6341 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8516 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5139 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9679 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9593 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0726 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5965 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1817 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2218 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0406 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0705 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8888 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5567 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7924 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6507 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6649 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1129 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8299 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4357 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7298 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7873 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -2.7356 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) -178.0769 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) 177.9527 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) 2.6114 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 124.2651 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -117.7143 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 3.4738 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -56.4086 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 61.6119 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -177.1999 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 14.9999 -DE/DX = -0.002 ! ! D12 D(1,2,3,5) -105.2724 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) 129.1228 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) -169.5976 -DE/DX = -0.001 ! ! D15 D(34,2,3,5) 70.1301 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -55.4747 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.5747 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) -178.8225 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -58.5683 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -60.0359 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 60.5669 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) -179.1789 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -174.7805 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.1776 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.0765 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 63.0198 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -57.4203 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -176.4707 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -179.5481 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 60.0118 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -59.0386 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -61.9556 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.6044 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.554 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.4231 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.4094 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.7133 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.4986 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.6689 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.7916 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.4546 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.6221 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.2552 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.8607 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.0395 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.6456 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.8589 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.9586 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.3563 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.3704 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.7294 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.4145 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.7177 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.7336 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.2949 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.2538 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.1508 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.3979 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4361 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.784 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0419 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7379 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4874 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6753 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0186 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8559 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0668 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9142 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7159 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1315 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.03 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8924 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8772 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0452 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0293 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.902 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9517 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0204 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0543 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8934 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8772 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00777785 RMS(Int)= 0.00511694 Iteration 2 RMS(Cart)= 0.00013474 RMS(Int)= 0.00511679 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511679 Iteration 1 RMS(Cart)= 0.00469225 RMS(Int)= 0.00309601 Iteration 2 RMS(Cart)= 0.00283562 RMS(Int)= 0.00344601 Iteration 3 RMS(Cart)= 0.00171478 RMS(Int)= 0.00393513 Iteration 4 RMS(Cart)= 0.00103732 RMS(Int)= 0.00429938 Iteration 5 RMS(Cart)= 0.00062760 RMS(Int)= 0.00453851 Iteration 6 RMS(Cart)= 0.00037975 RMS(Int)= 0.00468895 Iteration 7 RMS(Cart)= 0.00022979 RMS(Int)= 0.00478187 Iteration 8 RMS(Cart)= 0.00013906 RMS(Int)= 0.00483875 Iteration 9 RMS(Cart)= 0.00008415 RMS(Int)= 0.00487341 Iteration 10 RMS(Cart)= 0.00005092 RMS(Int)= 0.00489446 Iteration 11 RMS(Cart)= 0.00003082 RMS(Int)= 0.00490722 Iteration 12 RMS(Cart)= 0.00001865 RMS(Int)= 0.00491496 Iteration 13 RMS(Cart)= 0.00001129 RMS(Int)= 0.00491965 Iteration 14 RMS(Cart)= 0.00000683 RMS(Int)= 0.00492249 Iteration 15 RMS(Cart)= 0.00000413 RMS(Int)= 0.00492420 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.00492524 Iteration 17 RMS(Cart)= 0.00000151 RMS(Int)= 0.00492587 Iteration 18 RMS(Cart)= 0.00000092 RMS(Int)= 0.00492625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071523 0.025472 -0.079489 2 6 0 0.032949 0.215009 1.247549 3 6 0 1.169438 0.135046 2.235991 4 1 0 2.124482 0.244919 1.702717 5 6 0 1.143629 -1.188080 3.033619 6 1 0 1.249053 -2.050223 2.363963 7 1 0 1.952531 -1.227770 3.772061 8 1 0 0.194729 -1.309460 3.570925 9 14 0 1.156372 1.681759 3.379471 10 6 0 -0.428475 1.725918 4.417552 11 1 0 -0.434064 2.589127 5.093574 12 1 0 -1.311641 1.809965 3.773232 13 1 0 -0.553022 0.824552 5.028801 14 6 0 1.256709 3.240038 2.308543 15 1 0 1.213630 4.146059 2.924249 16 1 0 2.188486 3.277010 1.731597 17 1 0 0.427231 3.274722 1.592995 18 6 0 2.667865 1.609907 4.522428 19 6 0 3.966958 1.773781 4.003239 20 6 0 5.095081 1.713458 4.821782 21 6 0 4.951224 1.487153 6.192318 22 6 0 3.675889 1.322067 6.733299 23 6 0 2.552111 1.382799 5.905918 24 1 0 1.568667 1.252772 6.351762 25 1 0 3.554854 1.147066 7.799601 26 1 0 5.827779 1.441231 6.833625 27 1 0 6.085251 1.845180 4.392282 28 1 0 4.106216 1.956034 2.938893 29 6 0 1.275932 -0.236265 -0.940381 30 1 0 1.148343 -1.164615 -1.513650 31 1 0 1.418191 0.566885 -1.676814 32 1 0 2.199577 -0.326430 -0.361781 33 1 0 -0.875178 0.073446 -0.619531 34 1 0 -0.957734 0.338109 1.691122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341060 0.000000 3 C 2.564932 1.508316 0.000000 4 H 2.727464 2.140697 1.099347 0.000000 5 C 3.509069 2.528303 1.545166 2.187889 0.000000 6 H 3.415486 2.802956 2.190460 2.543875 1.096742 7 H 4.465787 3.484188 2.197729 2.545695 1.095991 8 H 3.888798 2.783569 2.195155 3.103263 1.097197 9 Si 3.985548 2.821086 1.923548 2.411068 2.890631 10 C 4.833725 3.541847 3.137420 4.010147 3.588617 11 H 5.795561 4.543836 4.093838 4.851740 4.582556 12 H 4.465537 3.275803 3.365147 4.306198 3.945079 13 H 5.207995 3.874632 3.352920 4.309041 3.303038 14 C 4.176219 3.431341 3.107066 3.176602 4.488514 15 H 5.225523 4.433789 4.069874 4.188160 5.335720 16 H 4.281831 3.775777 3.341379 3.032905 4.766972 17 H 3.671697 3.104293 3.289663 3.474538 4.743968 18 C 5.516255 4.428697 3.106170 3.179501 3.516899 19 C 5.907595 5.049755 3.692524 3.320322 4.205231 20 C 7.218580 6.375396 4.958667 4.550784 5.218278 21 C 8.079824 7.089324 5.637608 5.448865 5.624236 22 C 7.815798 6.677577 5.283663 5.373441 5.138172 23 C 6.619725 5.423128 4.115463 4.375447 4.104065 24 H 6.716301 5.430320 4.283487 4.789396 4.141074 25 H 8.687441 7.496794 6.137438 6.327071 5.829365 26 H 9.106592 8.141739 6.674167 6.439859 6.579863 27 H 7.711874 7.012643 5.633771 5.047998 5.955356 28 H 5.395967 4.741658 3.526293 2.895396 4.321036 29 C 1.503410 2.556500 3.199774 2.817365 4.088537 30 H 2.152363 3.282025 3.968548 3.644812 4.547332 31 H 2.158261 3.254936 3.944415 3.467527 5.034230 32 H 2.175347 2.752702 2.832413 2.143415 3.658716 33 H 1.090958 2.081039 3.512586 3.797394 4.360337 34 H 2.071757 1.092412 2.205216 3.083646 2.923572 6 7 8 9 10 6 H 0.000000 7 H 1.775965 0.000000 8 H 1.765526 1.771157 0.000000 9 Si 3.868790 3.041932 3.147825 0.000000 10 C 4.614170 3.848392 3.212271 1.895073 0.000000 11 H 5.639789 4.691581 4.232355 2.508177 1.096434 12 H 4.841925 4.458997 3.469999 2.502513 1.096446 13 H 4.314297 3.474077 2.690454 2.525295 1.096175 14 C 5.290557 4.752616 4.839354 1.893460 3.095209 15 H 6.221663 5.490246 5.587400 2.506648 3.283831 16 H 5.446268 4.950981 5.328593 2.515070 4.058168 17 H 5.442869 5.229465 4.998099 2.502135 3.333039 18 C 4.479794 3.021120 3.942647 1.896345 3.100287 19 C 4.969632 3.622246 4.891112 2.880442 4.415176 20 C 5.915920 4.430390 5.892039 4.194603 5.538342 21 C 6.393387 4.713874 6.108763 4.727671 5.669917 22 C 6.029342 4.270897 5.389250 4.210167 4.729861 23 C 5.101867 3.424604 4.272903 2.901792 3.349158 24 H 5.187916 3.599346 4.023157 3.031258 2.820215 25 H 6.714576 4.942505 5.933520 5.057287 5.257398 26 H 7.289230 5.613759 7.067020 5.814729 6.712613 27 H 6.532768 5.187203 6.732357 5.034515 6.514867 28 H 4.954193 3.933083 5.134457 2.995149 4.775229 29 C 3.769596 4.862919 4.761579 4.728027 5.955050 30 H 3.978734 5.346911 5.175255 5.660790 6.783856 31 H 4.817234 5.761645 5.705813 5.184353 6.472622 32 H 3.362237 4.238171 4.522382 4.372421 5.827590 33 H 4.233623 5.382860 4.540601 4.765070 5.320001 34 H 3.320655 3.905371 2.752511 3.020821 3.104762 11 12 13 14 15 11 H 0.000000 12 H 1.766504 0.000000 13 H 1.769767 1.767200 0.000000 14 C 3.322468 3.284333 4.063189 0.000000 15 H 3.137659 3.543318 4.310755 1.096277 0.000000 16 H 4.319009 4.309453 4.939835 1.096559 1.768617 17 H 3.669594 3.150019 4.332319 1.096014 1.774793 18 C 3.302581 4.054354 3.353700 3.090303 3.331822 19 C 4.606800 5.283732 4.731070 3.516725 3.791140 20 C 5.604650 6.492677 5.721370 4.835278 4.958209 21 C 5.605614 6.721581 5.664762 5.639659 5.632021 22 C 4.602809 5.820266 4.586559 5.395323 5.342893 23 C 3.321501 4.433892 3.274572 4.250707 4.279894 24 H 2.716581 3.905823 2.536762 4.515989 4.499445 25 H 5.031261 6.350894 4.965480 6.309811 6.184201 26 H 6.599706 7.776457 6.659753 6.678829 6.624929 27 H 6.598995 7.422835 6.746370 5.440810 5.584071 28 H 5.065333 5.483670 5.230341 3.188370 3.628151 29 C 6.878629 5.753325 6.332578 4.758211 5.843288 30 H 7.762088 6.546050 7.046637 5.832828 6.921161 31 H 7.304688 6.220951 6.994094 4.801552 5.832848 32 H 6.722903 5.830194 6.161162 4.554045 5.636775 33 H 6.258019 4.743666 5.707153 4.811016 5.788582 34 H 4.113149 2.574256 3.397134 3.702183 4.553670 16 17 18 19 20 16 H 0.000000 17 H 1.766702 0.000000 18 C 3.285997 4.046434 0.000000 19 C 3.253155 4.537816 1.408565 0.000000 20 C 4.521308 5.886547 2.447798 1.395103 0.000000 21 C 5.543856 6.694452 2.831489 2.417230 1.396523 22 C 5.572359 6.386655 2.446817 2.782443 2.412714 23 C 4.598393 5.166798 1.406777 2.403091 2.784130 24 H 5.082089 5.294999 2.163849 3.396882 3.871519 25 H 6.574518 7.268487 3.426490 3.869749 3.400074 26 H 6.530331 7.745438 3.918564 3.403576 2.158348 27 H 4.930939 6.472464 3.427947 2.154905 1.087317 28 H 2.623019 4.133439 2.167082 1.088780 2.140553 29 C 4.507253 4.411952 5.931957 5.976729 7.182607 30 H 5.598354 5.466166 6.814775 6.856736 7.999860 31 H 4.422149 4.359591 6.409383 6.341595 7.554198 32 H 4.167389 4.464376 5.274864 5.156347 6.278090 33 H 5.017636 4.103622 6.430677 6.907056 8.242665 34 H 4.305518 3.248300 4.772707 5.626689 6.951920 21 22 23 24 25 21 C 0.000000 22 C 1.395131 0.000000 23 C 2.418399 1.396826 0.000000 24 H 3.394414 2.142605 1.087587 0.000000 25 H 2.156122 1.087324 2.155712 2.460152 0.000000 26 H 1.087076 2.157521 3.405005 4.290425 2.487133 27 H 2.157390 3.399857 3.871430 4.958834 4.301173 28 H 3.393915 3.870996 3.398100 4.310615 4.958317 29 C 8.206908 8.189845 7.149953 7.448374 9.137526 30 H 8.993093 8.976873 7.969309 8.239244 9.893018 31 H 8.674817 8.740567 7.710339 8.059226 9.731618 32 H 7.335997 7.432173 6.506135 6.925574 8.403339 33 H 9.074515 8.737012 7.486135 7.480783 9.573903 34 H 7.516438 6.918250 5.583449 5.379672 7.637498 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289258 2.457887 0.000000 29 C 9.163432 7.476581 5.278774 0.000000 30 H 9.917891 8.265106 6.189718 1.098522 0.000000 31 H 9.624787 7.762050 5.519055 1.098919 1.759982 32 H 8.249990 6.512716 4.442900 1.093631 1.770438 33 H 10.116818 8.758133 6.404749 2.196848 2.535130 34 H 8.585185 7.692280 5.460605 3.499140 4.118774 31 32 33 34 31 H 0.000000 32 H 1.771409 0.000000 33 H 2.573105 3.111343 0.000000 34 H 4.127996 3.824216 2.327226 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0255542 0.3312634 0.3101760 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2118877704 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001595 0.005598 -0.001023 Rot= 1.000000 -0.000209 0.000064 0.000049 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) = -796.939987245 A.U. after 12 cycles NFock= 12 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 0.000683321 0.002937684 -0.000630005 2 6 -0.001396752 -0.008721533 0.000536919 3 6 -0.000435401 0.009697190 0.001239790 4 1 0.000524504 -0.006066811 -0.000506639 5 6 0.001095206 0.000361938 -0.001659575 6 1 -0.000023607 -0.000141720 0.000047406 7 1 0.000006371 0.000053460 -0.000057132 8 1 0.000007425 0.000348069 -0.000227480 9 14 -0.000706739 -0.000238365 0.000995557 10 6 0.000038466 0.000267695 0.000149838 11 1 -0.000093331 0.000000060 0.000050623 12 1 0.000008963 0.000014326 0.000002368 13 1 0.000026726 -0.000008316 -0.000010523 14 6 0.000038154 -0.000078997 -0.000101846 15 1 0.000025487 -0.000042169 0.000025329 16 1 0.000011703 0.000048206 -0.000034500 17 1 0.000025435 0.000022928 0.000001125 18 6 0.000022947 0.000080515 -0.000013016 19 6 0.000001214 -0.000020739 0.000049480 20 6 0.000016600 -0.000017939 -0.000002492 21 6 0.000002329 -0.000003430 -0.000000347 22 6 -0.000004277 -0.000009631 -0.000003277 23 6 0.000010746 -0.000012414 0.000007112 24 1 -0.000008374 0.000014400 0.000002211 25 1 -0.000001968 -0.000003427 0.000002820 26 1 -0.000000607 -0.000004627 0.000002484 27 1 0.000003690 -0.000008258 0.000005173 28 1 0.000015816 0.000012544 -0.000001134 29 6 0.000084928 0.000300263 0.000031291 30 1 -0.000083257 0.000033058 0.000041778 31 1 0.000035809 -0.000045765 -0.000047786 32 1 -0.000028890 0.000000555 0.000122466 33 1 0.000014414 0.000216236 -0.000052918 34 1 0.000082948 0.001015012 0.000034901 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697190 RMS 0.001495405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003834649 RMS 0.000526823 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 --- 0.00108 0.00157 0.00167 0.00240 0.00319 Eigenvalues --- 0.00710 0.01209 0.01508 0.01913 0.01993 Eigenvalues --- 0.02072 0.02078 0.02137 0.02142 0.02145 Eigenvalues --- 0.02146 0.02204 0.02573 0.03342 0.03585 Eigenvalues --- 0.03841 0.04253 0.05037 0.05266 0.05405 Eigenvalues --- 0.05476 0.05643 0.05719 0.05822 0.05856 Eigenvalues --- 0.07165 0.07273 0.10307 0.12688 0.13888 Eigenvalues --- 0.15820 0.15914 0.15952 0.15963 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16013 0.16083 0.16200 Eigenvalues --- 0.16261 0.16266 0.17000 0.17117 0.18674 Eigenvalues --- 0.19556 0.19819 0.19973 0.20099 0.22000 Eigenvalues --- 0.22006 0.22305 0.23454 0.24218 0.25094 Eigenvalues --- 0.28823 0.32010 0.32412 0.33829 0.33878 Eigenvalues --- 0.33941 0.34059 0.34085 0.34089 0.34100 Eigenvalues --- 0.34107 0.34134 0.34174 0.34503 0.34541 Eigenvalues --- 0.34600 0.34727 0.34806 0.34993 0.35101 Eigenvalues --- 0.35124 0.35127 0.35153 0.41328 0.41492 Eigenvalues --- 0.44825 0.45531 0.46274 0.46347 0.58357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.24254914D-04 EMin= 1.07719715D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03319599 RMS(Int)= 0.00032719 Iteration 2 RMS(Cart)= 0.00061885 RMS(Int)= 0.00005436 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005436 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53424 0.00006 0.00000 -0.00026 -0.00026 2.53398 R2 2.84103 -0.00013 0.00000 -0.00028 -0.00028 2.84075 R3 2.06161 0.00002 0.00000 0.00008 0.00008 2.06170 R4 2.85030 0.00021 0.00000 0.00253 0.00253 2.85284 R5 2.06436 0.00005 0.00000 -0.00003 -0.00003 2.06433 R6 2.07746 0.00010 0.00000 0.00023 0.00023 2.07769 R7 2.91994 -0.00153 0.00000 0.00024 0.00024 2.92018 R8 3.63498 0.00069 0.00000 -0.00140 -0.00140 3.63358 R9 2.07254 0.00008 0.00000 -0.00009 -0.00009 2.07245 R10 2.07112 -0.00003 0.00000 0.00021 0.00021 2.07133 R11 2.07340 -0.00016 0.00000 -0.00013 -0.00013 2.07328 R12 3.58117 0.00013 0.00000 -0.00005 -0.00005 3.58111 R13 3.57812 0.00002 0.00000 0.00045 0.00045 3.57857 R14 3.58357 0.00007 0.00000 -0.00010 -0.00010 3.58348 R15 2.07196 0.00003 0.00000 0.00001 0.00001 2.07197 R16 2.07198 -0.00001 0.00000 0.00005 0.00005 2.07203 R17 2.07147 0.00000 0.00000 -0.00003 -0.00003 2.07144 R18 2.07166 -0.00002 0.00000 0.00003 0.00003 2.07169 R19 2.07220 0.00002 0.00000 0.00000 0.00000 2.07220 R20 2.07117 -0.00002 0.00000 0.00010 0.00010 2.07126 R21 2.66180 0.00002 0.00000 -0.00003 -0.00003 2.66178 R22 2.65842 0.00001 0.00000 -0.00005 -0.00005 2.65837 R23 2.63636 0.00001 0.00000 -0.00003 -0.00003 2.63633 R24 2.05750 0.00001 0.00000 0.00003 0.00003 2.05752 R25 2.63905 -0.00001 0.00000 0.00003 0.00003 2.63908 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63642 0.00000 0.00000 -0.00003 -0.00003 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63962 0.00001 0.00000 0.00006 0.00006 2.63968 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05524 0.00000 0.00000 0.00001 0.00001 2.05525 R32 2.07591 -0.00004 0.00000 0.00003 0.00003 2.07593 R33 2.07666 0.00000 0.00000 -0.00013 -0.00013 2.07653 R34 2.06666 0.00004 0.00000 -0.00008 -0.00008 2.06658 A1 2.23228 -0.00037 0.00000 -0.00139 -0.00139 2.23089 A2 2.04729 0.00020 0.00000 0.00086 0.00086 2.04814 A3 2.00356 0.00017 0.00000 0.00052 0.00052 2.00408 A4 2.23866 -0.00032 0.00000 -0.00275 -0.00285 2.23581 A5 2.03065 0.00042 0.00000 0.00230 0.00219 2.03284 A6 2.00776 0.00007 0.00000 0.00326 0.00315 2.01092 A7 1.90857 0.00024 0.00000 0.00011 -0.00048 1.90809 A8 1.95099 -0.00077 0.00000 -0.00895 -0.00903 1.94195 A9 1.91965 0.00091 0.00000 0.01398 0.01392 1.93357 A10 1.92890 -0.00211 0.00000 -0.02795 -0.02800 1.90090 A11 1.78636 0.00194 0.00000 0.02742 0.02736 1.81372 A12 1.96228 0.00000 0.00000 -0.00180 -0.00168 1.96060 A13 1.93514 0.00030 0.00000 -0.00010 -0.00010 1.93504 A14 1.94603 -0.00003 0.00000 0.00007 0.00007 1.94609 A15 1.94117 -0.00059 0.00000 -0.00056 -0.00056 1.94062 A16 1.88807 -0.00005 0.00000 0.00035 0.00035 1.88842 A17 1.87044 0.00012 0.00000 -0.00010 -0.00010 1.87034 A18 1.88005 0.00026 0.00000 0.00037 0.00037 1.88042 A19 1.92842 0.00028 0.00000 0.00044 0.00044 1.92887 A20 1.90199 -0.00017 0.00000 0.00069 0.00069 1.90267 A21 1.89907 -0.00004 0.00000 -0.00098 -0.00098 1.89810 A22 1.91236 -0.00002 0.00000 -0.00003 -0.00003 1.91233 A23 1.91485 -0.00010 0.00000 0.00001 0.00001 1.91486 A24 1.90693 0.00006 0.00000 -0.00014 -0.00014 1.90679 A25 1.93944 0.00016 0.00000 0.00026 0.00026 1.93969 A26 1.93212 -0.00002 0.00000 0.00062 0.00062 1.93274 A27 1.96201 -0.00008 0.00000 -0.00075 -0.00075 1.96126 A28 1.87325 -0.00006 0.00000 -0.00035 -0.00035 1.87290 A29 1.87862 -0.00004 0.00000 0.00018 0.00018 1.87880 A30 1.87465 0.00003 0.00000 0.00005 0.00005 1.87470 A31 1.93951 -0.00009 0.00000 -0.00034 -0.00034 1.93917 A32 1.95019 0.00009 0.00000 -0.00041 -0.00041 1.94978 A33 1.93392 0.00004 0.00000 0.00138 0.00138 1.93530 A34 1.87656 -0.00001 0.00000 0.00003 0.00003 1.87659 A35 1.88681 0.00002 0.00000 -0.00039 -0.00039 1.88642 A36 1.87394 -0.00004 0.00000 -0.00031 -0.00031 1.87362 A37 2.10429 0.00004 0.00000 -0.00026 -0.00026 2.10403 A38 2.13326 -0.00001 0.00000 0.00023 0.00023 2.13349 A39 2.04560 -0.00003 0.00000 0.00003 0.00003 2.04563 A40 2.12291 0.00003 0.00000 0.00002 0.00002 2.12293 A41 2.09181 0.00000 0.00000 -0.00008 -0.00008 2.09173 A42 2.06846 -0.00003 0.00000 0.00006 0.00006 2.06852 A43 2.09384 -0.00001 0.00000 -0.00003 -0.00003 2.09381 A44 2.09368 0.00001 0.00000 0.00002 0.00002 2.09370 A45 2.09566 0.00000 0.00000 0.00001 0.00001 2.09568 A46 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A47 2.09757 0.00000 0.00000 -0.00003 -0.00003 2.09753 A48 2.09827 0.00001 0.00000 0.00002 0.00002 2.09829 A49 2.09510 0.00001 0.00000 0.00000 0.00000 2.09511 A50 2.09563 -0.00001 0.00000 -0.00002 -0.00002 2.09561 A51 2.09246 0.00000 0.00000 0.00002 0.00002 2.09247 A52 2.12157 0.00001 0.00000 -0.00003 -0.00003 2.12153 A53 2.09077 -0.00001 0.00000 0.00000 0.00000 2.09077 A54 2.07085 0.00000 0.00000 0.00003 0.00003 2.07087 A55 1.93147 -0.00013 0.00000 -0.00007 -0.00007 1.93141 A56 1.93929 0.00015 0.00000 0.00009 0.00009 1.93938 A57 1.96925 -0.00016 0.00000 -0.00067 -0.00067 1.96858 A58 1.85767 -0.00001 0.00000 -0.00024 -0.00024 1.85743 A59 1.88023 0.00011 0.00000 0.00010 0.00010 1.88032 A60 1.88123 0.00004 0.00000 0.00083 0.00083 1.88206 D1 -0.06986 0.00086 0.00000 0.01131 0.01130 -0.05856 D2 -3.08598 -0.00100 0.00000 -0.01771 -0.01770 -3.10368 D3 3.08377 0.00101 0.00000 0.01320 0.01319 3.09696 D4 0.06765 -0.00084 0.00000 -0.01582 -0.01581 0.05184 D5 2.16888 0.00005 0.00000 -0.01288 -0.01288 2.15600 D6 -2.05443 0.00006 0.00000 -0.01316 -0.01316 -2.06759 D7 0.06069 0.00011 0.00000 -0.01249 -0.01249 0.04820 D8 -0.98450 -0.00010 0.00000 -0.01472 -0.01472 -0.99922 D9 1.07538 -0.00009 0.00000 -0.01501 -0.01501 1.06037 D10 -3.09269 -0.00004 0.00000 -0.01434 -0.01434 -3.10702 D11 0.34906 -0.00383 0.00000 0.00000 0.00000 0.34906 D12 -1.79267 -0.00081 0.00000 0.04147 0.04146 -1.75121 D13 2.29779 -0.00093 0.00000 0.03986 0.03988 2.33767 D14 -2.91663 -0.00198 0.00000 0.02864 0.02865 -2.88798 D15 1.22483 0.00105 0.00000 0.07011 0.07011 1.29494 D16 -0.96790 0.00093 0.00000 0.06851 0.06852 -0.89937 D17 1.06777 -0.00083 0.00000 -0.01286 -0.01277 1.05500 D18 -3.11049 -0.00071 0.00000 -0.01245 -0.01236 -3.12285 D19 -1.01165 -0.00080 0.00000 -0.01231 -0.01222 -1.02387 D20 -1.06233 0.00088 0.00000 0.01292 0.01283 -1.04951 D21 1.04258 0.00100 0.00000 0.01334 0.01324 1.05583 D22 3.14142 0.00091 0.00000 0.01347 0.01338 -3.12838 D23 -3.04636 -0.00022 0.00000 -0.00262 -0.00261 -3.04897 D24 -0.94144 -0.00010 0.00000 -0.00220 -0.00220 -0.94363 D25 1.15740 -0.00019 0.00000 -0.00207 -0.00206 1.15534 D26 1.10922 -0.00066 0.00000 0.00239 0.00230 1.11152 D27 -0.99285 -0.00069 0.00000 0.00171 0.00162 -0.99123 D28 -3.07067 -0.00064 0.00000 0.00205 0.00196 -3.06871 D29 3.13632 0.00100 0.00000 0.02247 0.02257 -3.12429 D30 1.03425 0.00097 0.00000 0.02179 0.02190 1.05615 D31 -1.04357 0.00102 0.00000 0.02214 0.02224 -1.02134 D32 -1.07706 -0.00034 0.00000 0.00476 0.00475 -1.07230 D33 3.10406 -0.00037 0.00000 0.00409 0.00408 3.10814 D34 1.02623 -0.00032 0.00000 0.00443 0.00442 1.03065 D35 3.11427 0.00003 0.00000 0.00026 0.00026 3.11452 D36 -1.08907 0.00005 0.00000 0.00038 0.00038 -1.08869 D37 1.00748 0.00002 0.00000 0.00037 0.00037 1.00785 D38 -1.07307 -0.00002 0.00000 0.00137 0.00137 -1.07170 D39 1.00678 0.00000 0.00000 0.00149 0.00149 1.00827 D40 3.10333 -0.00003 0.00000 0.00148 0.00148 3.10481 D41 1.02043 -0.00002 0.00000 0.00118 0.00118 1.02162 D42 3.10028 0.00000 0.00000 0.00131 0.00131 3.10159 D43 -1.08635 -0.00003 0.00000 0.00130 0.00130 -1.08506 D44 3.10430 0.00012 0.00000 0.00292 0.00292 3.10722 D45 -1.08278 0.00010 0.00000 0.00244 0.00244 -1.08034 D46 1.00618 0.00013 0.00000 0.00271 0.00271 1.00889 D47 0.99238 -0.00010 0.00000 0.00196 0.00196 0.99435 D48 3.08848 -0.00012 0.00000 0.00149 0.00149 3.08997 D49 -1.10574 -0.00009 0.00000 0.00175 0.00175 -1.10399 D50 -1.10596 0.00000 0.00000 0.00205 0.00205 -1.10390 D51 0.99014 -0.00001 0.00000 0.00158 0.00158 0.99172 D52 3.07910 0.00001 0.00000 0.00185 0.00185 3.08095 D53 1.19941 -0.00016 0.00000 -0.01222 -0.01222 1.18719 D54 -1.93259 -0.00014 0.00000 -0.01252 -0.01252 -1.94512 D55 -2.97214 0.00010 0.00000 -0.01228 -0.01228 -2.98442 D56 0.17905 0.00011 0.00000 -0.01258 -0.01258 0.16647 D57 -0.87533 0.00004 0.00000 -0.01239 -0.01239 -0.88772 D58 2.27586 0.00006 0.00000 -0.01269 -0.01269 2.26316 D59 -3.13172 0.00002 0.00000 0.00004 0.00004 -3.13168 D60 0.01371 0.00002 0.00000 -0.00031 -0.00031 0.01340 D61 0.00075 0.00001 0.00000 0.00033 0.00033 0.00108 D62 -3.13701 0.00001 0.00000 -0.00002 -0.00002 -3.13703 D63 3.13261 -0.00002 0.00000 -0.00016 -0.00016 3.13245 D64 -0.01181 -0.00002 0.00000 0.00030 0.00030 -0.01152 D65 0.00030 -0.00001 0.00000 -0.00045 -0.00045 -0.00015 D66 3.13906 0.00000 0.00000 0.00001 0.00001 3.13907 D67 -0.00117 0.00000 0.00000 -0.00007 -0.00007 -0.00124 D68 -3.14010 0.00000 0.00000 -0.00023 -0.00023 -3.14033 D69 3.13664 0.00000 0.00000 0.00028 0.00028 3.13692 D70 -0.00229 0.00000 0.00000 0.00011 0.00011 -0.00218 D71 0.00052 0.00000 0.00000 -0.00010 -0.00010 0.00043 D72 -3.13972 0.00000 0.00000 -0.00017 -0.00017 -3.13988 D73 3.13945 0.00000 0.00000 0.00007 0.00007 3.13952 D74 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D75 0.00051 0.00000 0.00000 -0.00002 -0.00002 0.00049 D76 -3.13988 0.00000 0.00000 -0.00014 -0.00014 -3.14002 D77 3.14074 0.00000 0.00000 0.00005 0.00005 3.14079 D78 0.00036 0.00000 0.00000 -0.00007 -0.00007 0.00029 D79 -0.00093 0.00000 0.00000 0.00030 0.00030 -0.00063 D80 -3.13972 0.00000 0.00000 -0.00015 -0.00015 -3.13987 D81 3.13946 0.00000 0.00000 0.00042 0.00042 3.13988 D82 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00063 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.169894 0.001800 NO RMS Displacement 0.033177 0.001200 NO Predicted change in Energy=-1.654900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079768 0.014350 -0.092260 2 6 0 0.035295 0.237471 1.229221 3 6 0 1.168145 0.166689 2.224563 4 1 0 2.126278 0.250966 1.691919 5 6 0 1.145083 -1.166201 3.006099 6 1 0 1.250633 -2.019878 2.325780 7 1 0 1.954871 -1.213774 3.743265 8 1 0 0.196730 -1.295023 3.542500 9 14 0 1.150074 1.696810 3.388863 10 6 0 -0.431614 1.718675 4.432404 11 1 0 -0.439825 2.572654 5.120033 12 1 0 -1.317703 1.806497 3.792573 13 1 0 -0.548681 0.808344 5.031696 14 6 0 1.239924 3.271119 2.340260 15 1 0 1.196686 4.167684 2.969668 16 1 0 2.169122 3.319617 1.760016 17 1 0 0.407488 3.314582 1.628558 18 6 0 2.665494 1.615608 4.525892 19 6 0 3.962974 1.778339 4.002364 20 6 0 5.094128 1.711204 4.816152 21 6 0 4.955003 1.479073 6.186219 22 6 0 3.681355 1.315158 6.731471 23 6 0 2.554478 1.382874 5.908809 24 1 0 1.572419 1.253479 6.357893 25 1 0 3.564049 1.135526 7.797419 26 1 0 5.833960 1.427681 6.823816 27 1 0 6.082976 1.841995 4.383333 28 1 0 4.098493 1.964775 2.938244 29 6 0 1.285388 -0.297096 -0.934445 30 1 0 1.146272 -1.242850 -1.475719 31 1 0 1.445850 0.476981 -1.697684 32 1 0 2.202970 -0.382152 -0.345594 33 1 0 -0.860521 0.073111 -0.642433 34 1 0 -0.952978 0.412357 1.660563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340922 0.000000 3 C 2.564262 1.509657 0.000000 4 H 2.725341 2.141607 1.099468 0.000000 5 C 3.482589 2.521749 1.545292 2.167528 0.000000 6 H 3.369855 2.788388 2.190462 2.515008 1.096695 7 H 4.442471 3.480130 2.197970 2.526433 1.096100 8 H 3.865180 2.779543 2.194814 3.088347 1.097130 9 Si 4.011788 2.834864 1.922808 2.433733 2.888488 10 C 4.861977 3.559825 3.137268 4.025821 3.583689 11 H 5.829485 4.562591 4.093651 4.871046 4.578175 12 H 4.500737 3.295940 3.365571 4.323590 3.939643 13 H 5.223054 3.889182 3.352493 4.315111 3.297075 14 C 4.227252 3.447979 3.107414 3.213610 4.488000 15 H 5.279497 4.452478 4.069884 4.223442 5.334259 16 H 4.326790 3.786104 3.340466 3.069705 4.766963 17 H 3.736328 3.125158 3.292879 3.513402 4.745427 18 C 5.529678 4.436806 3.104438 3.191301 3.515662 19 C 5.912435 5.048886 3.683620 3.323322 4.195636 20 C 7.219116 6.374147 4.951283 4.549864 5.210634 21 C 8.082860 7.093442 5.635367 5.450565 5.623711 22 C 7.824758 6.688043 5.286532 5.380321 5.144727 23 C 6.633994 5.436614 4.120035 4.387110 4.112165 24 H 6.735571 5.449614 4.292897 4.804488 4.155959 25 H 8.697372 7.509982 6.142940 6.334568 5.840042 26 H 9.107159 8.144974 6.671810 6.439560 6.579419 27 H 7.707771 7.006951 5.623389 5.042871 5.943804 28 H 5.397987 4.734334 3.511323 2.894840 4.304677 29 C 1.503262 2.555376 3.195024 2.811629 4.037687 30 H 2.152195 3.277548 3.959719 3.636734 4.482474 31 H 2.158146 3.257883 3.944290 3.464603 4.991601 32 H 2.174713 2.750052 2.824499 2.134989 3.601069 33 H 1.091003 2.081487 3.513390 3.794971 4.343976 34 H 2.073007 1.092394 2.208532 3.083642 2.950284 6 7 8 9 10 6 H 0.000000 7 H 1.776238 0.000000 8 H 1.765371 1.771431 0.000000 9 Si 3.867043 3.040526 3.143809 0.000000 10 C 4.609186 3.843109 3.204547 1.895044 0.000000 11 H 5.635321 4.686907 4.225250 2.508352 1.096440 12 H 4.836215 4.453562 3.460560 2.502985 1.096472 13 H 4.307940 3.466524 2.682815 2.524686 1.096157 14 C 5.291027 4.753298 4.835627 1.893698 3.095350 15 H 6.221207 5.489389 5.582940 2.506615 3.284601 16 H 5.447377 4.952859 5.325644 2.514976 4.058140 17 H 5.445500 5.231863 4.995603 2.503456 3.333551 18 C 4.478737 3.020412 3.941273 1.896293 3.100233 19 C 4.959251 3.612803 4.882788 2.880180 4.415982 20 C 5.907231 4.422840 5.885924 4.194392 5.539056 21 C 6.392809 4.713834 6.109502 4.727589 5.670002 22 C 6.036637 4.278506 5.396776 4.210234 4.729170 23 C 5.110463 3.433903 4.281300 2.901902 3.348027 24 H 5.203494 3.615230 4.039037 3.031510 2.817812 25 H 6.726611 4.954273 5.945649 5.057438 5.256302 26 H 7.288681 5.613769 7.068134 5.814647 6.712745 27 H 6.519136 5.175776 6.722780 5.034240 6.515942 28 H 4.935876 3.917441 5.120075 2.994669 4.776500 29 C 3.687581 4.813469 4.714241 4.762874 5.984522 30 H 3.881502 5.281333 5.107531 5.683817 6.794577 31 H 4.739269 5.720287 5.670963 5.239124 6.530287 32 H 3.274954 4.179942 4.469407 4.401913 5.846689 33 H 4.200935 5.368133 4.528049 4.788553 5.352178 34 H 3.348758 3.929063 2.789026 3.009928 3.108278 11 12 13 14 15 11 H 0.000000 12 H 1.766300 0.000000 13 H 1.769871 1.767239 0.000000 14 C 3.322131 3.285695 4.063028 0.000000 15 H 3.137891 3.546058 4.310850 1.096291 0.000000 16 H 4.319059 4.310310 4.939315 1.096560 1.768646 17 H 3.668623 3.151755 4.333225 1.096065 1.774596 18 C 3.303324 4.054634 3.352377 3.090301 3.330514 19 C 4.611373 5.284918 4.728154 3.522212 3.798391 20 C 5.608840 6.493718 5.718646 4.839242 4.963250 21 C 5.606857 6.721874 5.663332 5.639561 5.630255 22 C 4.600235 5.819718 4.586861 5.391578 5.334946 23 C 3.317167 4.433024 3.275516 4.245947 4.270517 24 H 2.705854 3.903781 2.540867 4.508082 4.484845 25 H 5.026404 6.349842 4.966972 6.304197 6.172970 26 H 6.601078 7.776775 6.658331 6.678751 6.623170 27 H 6.604811 7.424306 6.742973 5.447173 5.593131 28 H 5.072086 5.485446 5.226481 3.199303 3.643389 29 C 6.918709 5.791881 6.338821 4.843337 5.931630 30 H 7.783169 6.566932 7.030414 5.911546 7.002706 31 H 7.377593 6.288700 7.026557 4.914732 5.955463 32 H 6.751912 5.857452 6.156631 4.635478 5.718792 33 H 6.295293 4.783609 5.730057 4.851349 5.834801 34 H 4.110735 2.573347 3.418304 3.666514 4.520762 16 17 18 19 20 16 H 0.000000 17 H 1.766539 0.000000 18 C 3.286351 4.047178 0.000000 19 C 3.259074 4.542738 1.408551 0.000000 20 C 4.525773 5.890345 2.447785 1.395088 0.000000 21 C 5.544367 6.694868 2.831462 2.417211 1.396540 22 C 5.569567 6.384013 2.446798 2.782422 2.412722 23 C 4.594775 5.163488 1.406751 2.403079 2.784156 24 H 5.075968 5.288839 2.163834 3.396874 3.871552 25 H 6.570107 7.264090 3.426480 3.869728 3.400073 26 H 6.530891 7.745818 3.918539 3.403549 2.158345 27 H 4.937956 6.478307 3.427938 2.154902 1.087317 28 H 2.635582 4.142557 2.167033 1.088795 2.140590 29 C 4.595837 4.514855 5.947976 5.987402 7.183950 30 H 5.686150 5.563500 6.818956 6.860815 7.993726 31 H 4.534246 4.493780 6.443361 6.365531 7.567252 32 H 4.258853 4.559262 5.285485 5.164307 6.275712 33 H 5.048792 4.156006 6.443886 6.909996 8.242412 34 H 4.267266 3.205433 4.769829 5.613957 6.943503 21 22 23 24 25 21 C 0.000000 22 C 1.395115 0.000000 23 C 2.418414 1.396857 0.000000 24 H 3.394443 2.142657 1.087594 0.000000 25 H 2.156094 1.087324 2.155750 2.460231 0.000000 26 H 1.087077 2.157521 3.405033 4.290474 2.487117 27 H 2.157414 3.399867 3.871455 4.958868 4.301171 28 H 3.393944 3.870992 3.398065 4.310568 4.958312 29 C 8.205164 8.191843 7.159820 7.460889 9.137295 30 H 8.978897 8.962590 7.962960 8.232785 9.873875 31 H 8.687593 8.760746 7.740054 8.093904 9.750765 32 H 7.328194 7.426394 6.508182 6.928898 8.394316 33 H 9.078961 8.749044 7.503097 7.504467 9.588360 34 H 7.518223 6.928651 5.593903 5.399076 7.654248 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289287 2.457952 0.000000 29 C 9.157237 7.474713 5.294086 0.000000 30 H 9.898911 8.259287 6.203833 1.098536 0.000000 31 H 9.631994 7.768203 5.544536 1.098852 1.759782 32 H 8.237720 6.508766 4.459223 1.093589 1.770478 33 H 10.119082 8.752110 6.402458 2.197101 2.540342 34 H 8.587933 7.678671 5.436895 3.499667 4.121023 31 32 33 34 31 H 0.000000 32 H 1.771860 0.000000 33 H 2.568271 3.111327 0.000000 34 H 4.127513 3.823076 2.329683 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0203358 0.3313036 0.3091907 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7380332002 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000918 0.007183 -0.000836 Rot= 1.000000 -0.000194 -0.000008 -0.000043 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) = -796.940154251 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 0.000590199 0.002911536 -0.000494946 2 6 -0.000990330 -0.005300641 0.000663548 3 6 0.000212552 0.005385077 0.000132141 4 1 0.000093501 -0.003032355 -0.000317447 5 6 0.000016153 0.000023578 -0.000012121 6 1 -0.000002002 -0.000000016 0.000003473 7 1 -0.000007513 0.000001147 -0.000005372 8 1 0.000002215 -0.000004860 -0.000000771 9 14 -0.000002591 -0.000007668 0.000014499 10 6 -0.000003010 -0.000002139 0.000000912 11 1 -0.000005135 0.000004220 -0.000000612 12 1 0.000003682 0.000005855 -0.000002284 13 1 -0.000004448 0.000006284 -0.000012244 14 6 0.000018320 -0.000003327 0.000000854 15 1 0.000006040 0.000004822 -0.000011295 16 1 0.000008087 -0.000001612 0.000002128 17 1 -0.000002127 -0.000002649 0.000000700 18 6 -0.000011779 0.000015810 0.000014203 19 6 0.000007017 -0.000019497 -0.000008607 20 6 0.000002680 -0.000002836 0.000004704 21 6 -0.000002551 -0.000005947 0.000000458 22 6 -0.000008486 0.000016854 0.000002704 23 6 0.000003054 -0.000026623 -0.000002930 24 1 -0.000005564 0.000004471 0.000000176 25 1 -0.000005513 0.000000977 0.000001496 26 1 -0.000003737 -0.000008992 0.000004014 27 1 -0.000000062 -0.000005429 0.000005447 28 1 -0.000000652 -0.000004740 0.000002873 29 6 0.000004433 -0.000021985 -0.000007538 30 1 0.000011181 -0.000003001 0.000008897 31 1 0.000002304 0.000015819 0.000013796 32 1 0.000021900 -0.000021141 0.000009414 33 1 0.000010559 0.000015799 0.000007830 34 1 0.000041623 0.000063208 -0.000018102 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385077 RMS 0.000868671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360748 RMS 0.000283473 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= -1.67D-04 DEPred=-1.65D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3618D-01 Trust test= 1.01D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00158 0.00167 0.00240 0.00318 Eigenvalues --- 0.00711 0.01174 0.01508 0.01913 0.01993 Eigenvalues --- 0.02072 0.02078 0.02137 0.02142 0.02145 Eigenvalues --- 0.02146 0.02204 0.02608 0.03338 0.03590 Eigenvalues --- 0.03842 0.04241 0.05026 0.05263 0.05406 Eigenvalues --- 0.05479 0.05647 0.05718 0.05820 0.05853 Eigenvalues --- 0.07168 0.07275 0.10306 0.12700 0.13897 Eigenvalues --- 0.15825 0.15917 0.15963 0.15971 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16015 0.16084 0.16201 Eigenvalues --- 0.16258 0.16271 0.17023 0.17168 0.18707 Eigenvalues --- 0.19579 0.19820 0.19972 0.20098 0.22000 Eigenvalues --- 0.22006 0.22310 0.23454 0.24180 0.25074 Eigenvalues --- 0.28830 0.32009 0.32412 0.33829 0.33877 Eigenvalues --- 0.33941 0.34059 0.34085 0.34089 0.34100 Eigenvalues --- 0.34107 0.34133 0.34174 0.34502 0.34543 Eigenvalues --- 0.34599 0.34728 0.34807 0.34993 0.35101 Eigenvalues --- 0.35124 0.35127 0.35153 0.41328 0.41492 Eigenvalues --- 0.44825 0.45531 0.46274 0.46347 0.58358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.98276250D-07 EMin= 1.07802504D-03 Quartic linear search produced a step of 0.03324. Iteration 1 RMS(Cart)= 0.00376734 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53398 -0.00001 -0.00001 -0.00001 -0.00002 2.53395 R2 2.84075 0.00001 -0.00001 0.00007 0.00006 2.84081 R3 2.06170 -0.00001 0.00000 -0.00003 -0.00003 2.06167 R4 2.85284 0.00001 0.00008 0.00003 0.00012 2.85296 R5 2.06433 -0.00003 0.00000 -0.00010 -0.00011 2.06422 R6 2.07769 0.00000 0.00001 0.00001 0.00001 2.07771 R7 2.92018 -0.00002 0.00001 0.00004 0.00005 2.92023 R8 3.63358 -0.00001 -0.00005 -0.00028 -0.00033 3.63325 R9 2.07245 0.00000 0.00000 -0.00001 -0.00002 2.07244 R10 2.07133 -0.00001 0.00001 0.00000 0.00001 2.07134 R11 2.07328 -0.00001 0.00000 -0.00001 -0.00001 2.07326 R12 3.58111 0.00001 0.00000 -0.00002 -0.00002 3.58110 R13 3.57857 0.00000 0.00001 0.00000 0.00001 3.57858 R14 3.58348 0.00000 0.00000 -0.00001 -0.00001 3.58346 R15 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R16 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07203 R17 2.07144 -0.00001 0.00000 -0.00002 -0.00002 2.07142 R18 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 R19 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R20 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07126 R21 2.66178 0.00001 0.00000 0.00003 0.00003 2.66181 R22 2.65837 0.00000 0.00000 -0.00004 -0.00004 2.65834 R23 2.63633 0.00000 0.00000 -0.00002 -0.00002 2.63632 R24 2.05752 0.00000 0.00000 0.00001 0.00001 2.05754 R25 2.63908 0.00000 0.00000 0.00001 0.00001 2.63909 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63639 0.00000 0.00000 0.00000 0.00000 2.63638 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63968 0.00000 0.00000 0.00001 0.00001 2.63969 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 2.07593 0.00000 0.00000 -0.00003 -0.00003 2.07590 R33 2.07653 0.00000 0.00000 0.00002 0.00001 2.07654 R34 2.06658 0.00002 0.00000 0.00007 0.00007 2.06665 A1 2.23089 -0.00005 -0.00005 -0.00020 -0.00025 2.23064 A2 2.04814 0.00002 0.00003 0.00005 0.00008 2.04823 A3 2.00408 0.00003 0.00002 0.00015 0.00016 2.00424 A4 2.23581 -0.00006 -0.00009 -0.00037 -0.00047 2.23534 A5 2.03284 0.00014 0.00007 0.00028 0.00035 2.03319 A6 2.01092 0.00002 0.00010 0.00026 0.00036 2.01127 A7 1.90809 0.00001 -0.00002 -0.00022 -0.00026 1.90783 A8 1.94195 -0.00024 -0.00030 0.00038 0.00008 1.94203 A9 1.93357 0.00030 0.00046 -0.00012 0.00034 1.93391 A10 1.90090 -0.00081 -0.00093 0.00019 -0.00074 1.90015 A11 1.81372 0.00083 0.00091 -0.00036 0.00054 1.81426 A12 1.96060 -0.00005 -0.00006 0.00008 0.00003 1.96063 A13 1.93504 0.00000 0.00000 -0.00008 -0.00008 1.93496 A14 1.94609 -0.00001 0.00000 -0.00006 -0.00005 1.94604 A15 1.94062 0.00002 -0.00002 0.00026 0.00024 1.94086 A16 1.88842 0.00000 0.00001 -0.00007 -0.00005 1.88837 A17 1.87034 -0.00001 0.00000 -0.00002 -0.00002 1.87032 A18 1.88042 0.00000 0.00001 -0.00005 -0.00004 1.88038 A19 1.92887 -0.00001 0.00001 0.00006 0.00008 1.92894 A20 1.90267 0.00000 0.00002 -0.00002 0.00001 1.90268 A21 1.89810 0.00000 -0.00003 -0.00020 -0.00023 1.89786 A22 1.91233 0.00001 0.00000 0.00016 0.00016 1.91249 A23 1.91486 0.00001 0.00000 0.00013 0.00013 1.91499 A24 1.90679 -0.00001 0.00000 -0.00014 -0.00014 1.90665 A25 1.93969 0.00001 0.00001 0.00001 0.00002 1.93971 A26 1.93274 0.00000 0.00002 0.00007 0.00009 1.93283 A27 1.96126 0.00000 -0.00002 -0.00006 -0.00009 1.96117 A28 1.87290 0.00000 -0.00001 -0.00005 -0.00006 1.87284 A29 1.87880 0.00000 0.00001 0.00005 0.00006 1.87885 A30 1.87470 0.00000 0.00000 -0.00003 -0.00003 1.87467 A31 1.93917 0.00002 -0.00001 -0.00001 -0.00002 1.93915 A32 1.94978 0.00000 -0.00001 -0.00018 -0.00019 1.94959 A33 1.93530 -0.00001 0.00005 0.00013 0.00017 1.93547 A34 1.87659 -0.00001 0.00000 -0.00005 -0.00005 1.87654 A35 1.88642 0.00000 -0.00001 0.00001 -0.00001 1.88641 A36 1.87362 0.00001 -0.00001 0.00012 0.00011 1.87373 A37 2.10403 -0.00003 -0.00001 -0.00021 -0.00022 2.10382 A38 2.13349 0.00003 0.00001 0.00019 0.00020 2.13369 A39 2.04563 0.00000 0.00000 0.00002 0.00002 2.04565 A40 2.12293 0.00000 0.00000 0.00001 0.00001 2.12294 A41 2.09173 0.00000 0.00000 -0.00001 -0.00002 2.09172 A42 2.06852 0.00000 0.00000 0.00001 0.00001 2.06853 A43 2.09381 0.00000 0.00000 -0.00002 -0.00002 2.09378 A44 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A45 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A46 2.08736 0.00000 0.00000 0.00001 0.00001 2.08737 A47 2.09753 0.00000 0.00000 -0.00001 -0.00002 2.09752 A48 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A49 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 -0.00001 -0.00001 2.09247 A52 2.12153 -0.00001 0.00000 -0.00002 -0.00003 2.12151 A53 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 A54 2.07087 0.00000 0.00000 0.00004 0.00004 2.07091 A55 1.93141 0.00001 0.00000 0.00006 0.00006 1.93147 A56 1.93938 -0.00002 0.00000 -0.00011 -0.00011 1.93928 A57 1.96858 0.00001 -0.00002 0.00005 0.00002 1.96860 A58 1.85743 0.00002 -0.00001 0.00016 0.00016 1.85759 A59 1.88032 -0.00001 0.00000 -0.00013 -0.00013 1.88019 A60 1.88206 0.00000 0.00003 -0.00003 0.00000 1.88206 D1 -0.05856 0.00063 0.00038 0.00193 0.00231 -0.05625 D2 -3.10368 -0.00060 -0.00059 -0.00026 -0.00085 -3.10453 D3 3.09696 0.00063 0.00044 0.00178 0.00222 3.09918 D4 0.05184 -0.00059 -0.00053 -0.00041 -0.00094 0.05090 D5 2.15600 0.00000 -0.00043 0.00346 0.00303 2.15903 D6 -2.06759 0.00001 -0.00044 0.00363 0.00319 -2.06440 D7 0.04820 0.00001 -0.00042 0.00355 0.00313 0.05133 D8 -0.99922 0.00000 -0.00049 0.00360 0.00311 -0.99611 D9 1.06037 0.00001 -0.00050 0.00378 0.00328 1.06365 D10 -3.10702 0.00001 -0.00048 0.00369 0.00322 -3.10381 D11 0.34906 -0.00236 0.00000 0.00000 0.00000 0.34906 D12 -1.75121 -0.00120 0.00138 -0.00033 0.00105 -1.75016 D13 2.33767 -0.00119 0.00133 -0.00063 0.00069 2.33836 D14 -2.88798 -0.00114 0.00095 0.00217 0.00313 -2.88485 D15 1.29494 0.00002 0.00233 0.00184 0.00417 1.29911 D16 -0.89937 0.00003 0.00228 0.00154 0.00382 -0.89555 D17 1.05500 -0.00028 -0.00042 0.00012 -0.00030 1.05470 D18 -3.12285 -0.00029 -0.00041 -0.00005 -0.00046 -3.12331 D19 -1.02387 -0.00029 -0.00041 0.00002 -0.00038 -1.02425 D20 -1.04951 0.00039 0.00043 0.00003 0.00046 -1.04905 D21 1.05583 0.00039 0.00044 -0.00014 0.00030 1.05612 D22 -3.12838 0.00039 0.00044 -0.00006 0.00038 -3.12801 D23 -3.04897 -0.00010 -0.00009 0.00032 0.00023 -3.04874 D24 -0.94363 -0.00011 -0.00007 0.00015 0.00007 -0.94356 D25 1.15534 -0.00011 -0.00007 0.00022 0.00015 1.15550 D26 1.11152 -0.00024 0.00008 0.00208 0.00216 1.11367 D27 -0.99123 -0.00024 0.00005 0.00186 0.00191 -0.98932 D28 -3.06871 -0.00023 0.00007 0.00215 0.00221 -3.06650 D29 -3.12429 0.00037 0.00075 0.00156 0.00232 -3.12197 D30 1.05615 0.00037 0.00073 0.00134 0.00207 1.05822 D31 -1.02134 0.00038 0.00074 0.00163 0.00237 -1.01896 D32 -1.07230 -0.00012 0.00016 0.00161 0.00177 -1.07053 D33 3.10814 -0.00013 0.00014 0.00139 0.00152 3.10966 D34 1.03065 -0.00012 0.00015 0.00168 0.00182 1.03248 D35 3.11452 0.00000 0.00001 -0.00045 -0.00044 3.11409 D36 -1.08869 0.00000 0.00001 -0.00045 -0.00044 -1.08913 D37 1.00785 0.00000 0.00001 -0.00048 -0.00047 1.00738 D38 -1.07170 0.00000 0.00005 -0.00033 -0.00028 -1.07198 D39 1.00827 0.00000 0.00005 -0.00033 -0.00028 1.00799 D40 3.10481 -0.00001 0.00005 -0.00036 -0.00031 3.10450 D41 1.02162 0.00000 0.00004 -0.00032 -0.00028 1.02134 D42 3.10159 0.00000 0.00004 -0.00032 -0.00028 3.10131 D43 -1.08506 0.00000 0.00004 -0.00035 -0.00030 -1.08536 D44 3.10722 0.00000 0.00010 0.00052 0.00061 3.10783 D45 -1.08034 0.00000 0.00008 0.00032 0.00040 -1.07994 D46 1.00889 0.00000 0.00009 0.00043 0.00052 1.00941 D47 0.99435 0.00000 0.00007 0.00035 0.00042 0.99476 D48 3.08997 0.00001 0.00005 0.00015 0.00020 3.09017 D49 -1.10399 0.00001 0.00006 0.00027 0.00033 -1.10366 D50 -1.10390 -0.00001 0.00007 0.00018 0.00025 -1.10365 D51 0.99172 -0.00001 0.00005 -0.00002 0.00004 0.99176 D52 3.08095 -0.00001 0.00006 0.00010 0.00016 3.08111 D53 1.18719 -0.00001 -0.00041 -0.00334 -0.00375 1.18344 D54 -1.94512 -0.00001 -0.00042 -0.00339 -0.00381 -1.94893 D55 -2.98442 -0.00001 -0.00041 -0.00331 -0.00372 -2.98814 D56 0.16647 -0.00001 -0.00042 -0.00337 -0.00378 0.16268 D57 -0.88772 0.00000 -0.00041 -0.00313 -0.00354 -0.89126 D58 2.26316 0.00000 -0.00042 -0.00318 -0.00360 2.25956 D59 -3.13168 0.00000 0.00000 -0.00032 -0.00032 -3.13200 D60 0.01340 0.00000 -0.00001 -0.00017 -0.00018 0.01323 D61 0.00108 -0.00001 0.00001 -0.00027 -0.00026 0.00082 D62 -3.13703 0.00000 0.00000 -0.00012 -0.00012 -3.13714 D63 3.13245 0.00001 -0.00001 0.00045 0.00044 3.13289 D64 -0.01152 0.00000 0.00001 0.00018 0.00019 -0.01133 D65 -0.00015 0.00001 -0.00001 0.00040 0.00039 0.00024 D66 3.13907 0.00000 0.00000 0.00013 0.00013 3.13920 D67 -0.00124 0.00000 0.00000 0.00008 0.00008 -0.00116 D68 -3.14033 0.00000 -0.00001 0.00010 0.00009 -3.14024 D69 3.13692 0.00000 0.00001 -0.00007 -0.00007 3.13685 D70 -0.00218 0.00000 0.00000 -0.00005 -0.00005 -0.00223 D71 0.00043 0.00000 0.00000 0.00000 -0.00001 0.00042 D72 -3.13988 0.00000 -0.00001 -0.00002 -0.00003 -3.13991 D73 3.13952 0.00000 0.00000 -0.00002 -0.00002 3.13950 D74 -0.00078 0.00000 0.00000 -0.00004 -0.00004 -0.00083 D75 0.00049 0.00000 0.00000 0.00013 0.00013 0.00062 D76 -3.14002 0.00000 0.00000 -0.00001 -0.00002 -3.14003 D77 3.14079 0.00000 0.00000 0.00015 0.00015 3.14094 D78 0.00029 0.00000 0.00000 0.00001 0.00000 0.00029 D79 -0.00063 -0.00001 0.00001 -0.00034 -0.00033 -0.00096 D80 -3.13987 0.00000 0.00000 -0.00007 -0.00007 -3.13995 D81 3.13988 -0.00001 0.00001 -0.00020 -0.00018 3.13970 D82 0.00063 0.00000 0.00000 0.00007 0.00007 0.00070 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017878 0.001800 NO RMS Displacement 0.003768 0.001200 NO Predicted change in Energy=-5.544031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082306 0.016034 -0.093619 2 6 0 0.035684 0.239195 1.227768 3 6 0 1.167260 0.167532 2.224590 4 1 0 2.125998 0.251206 1.692926 5 6 0 1.143248 -1.166023 3.005014 6 1 0 1.249414 -2.019088 2.324038 7 1 0 1.952388 -1.214304 3.742853 8 1 0 0.194449 -1.295383 3.540485 9 14 0 1.148564 1.696584 3.389996 10 6 0 -0.432489 1.716413 4.434522 11 1 0 -0.440770 2.569616 5.123119 12 1 0 -1.319076 1.804457 3.795415 13 1 0 -0.548617 0.805312 5.032808 14 6 0 1.236920 3.271793 2.342606 15 1 0 1.193918 4.167813 2.972815 16 1 0 2.165746 3.321020 1.761825 17 1 0 0.403956 3.315664 1.631553 18 6 0 2.664878 1.615447 4.525827 19 6 0 3.962028 1.775145 4.000510 20 6 0 5.093964 1.708411 4.813228 21 6 0 4.955978 1.479658 6.183983 22 6 0 3.682697 1.318714 6.730973 23 6 0 2.555027 1.385859 5.909342 24 1 0 1.573270 1.258759 6.359737 25 1 0 3.566297 1.141710 7.797457 26 1 0 5.835551 1.428562 6.820754 27 1 0 6.082523 1.836894 4.379056 28 1 0 4.096633 1.958981 2.935814 29 6 0 1.289037 -0.298841 -0.932990 30 1 0 1.147302 -1.242599 -1.477031 31 1 0 1.455310 0.476518 -1.693691 32 1 0 2.204481 -0.389636 -0.341605 33 1 0 -0.856598 0.077455 -0.645833 34 1 0 -0.952693 0.417767 1.657217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340910 0.000000 3 C 2.564015 1.509720 0.000000 4 H 2.724652 2.141479 1.099475 0.000000 5 C 3.482009 2.521892 1.545318 2.167005 0.000000 6 H 3.368818 2.788332 2.190422 2.514147 1.096686 7 H 4.441785 3.480239 2.197958 2.525878 1.096104 8 H 3.865114 2.780072 2.195009 3.088089 1.097124 9 Si 4.012073 2.835086 1.922634 2.434038 2.888384 10 C 4.864192 3.561548 3.137200 4.026044 3.582579 11 H 5.831702 4.564167 4.093560 4.871297 4.577169 12 H 4.504100 3.298216 3.365840 4.324532 3.938466 13 H 5.225062 3.891043 3.352175 4.314557 3.295529 14 C 4.227090 3.447097 3.107284 3.215041 4.487958 15 H 5.279770 4.452048 4.069742 4.224535 5.334174 16 H 4.325081 3.784181 3.340001 3.070844 4.767030 17 H 3.737276 3.124632 3.293184 3.515693 4.745363 18 C 5.528750 4.436656 3.104030 3.190120 3.516362 19 C 5.908351 5.046129 3.680902 3.319388 4.193686 20 C 7.215123 6.371838 4.949177 4.546268 5.209623 21 C 8.081037 7.093103 5.634966 5.448621 5.625156 22 C 7.825270 6.689643 5.287733 5.380037 5.148348 23 C 6.635232 5.438663 4.121602 4.387443 4.115864 24 H 6.738928 5.453511 4.295935 4.806224 4.161568 25 H 8.699105 7.512694 6.145018 6.335042 5.845024 26 H 9.105142 8.144602 6.671420 6.437512 6.580991 27 H 7.702139 7.003393 5.620346 5.038232 5.941543 28 H 5.391413 4.729312 3.506616 2.888714 4.300340 29 C 1.503293 2.555241 3.194159 2.810426 4.034989 30 H 2.152255 3.278315 3.961171 3.638397 4.482701 31 H 2.158104 3.256775 3.940986 3.459734 4.987299 32 H 2.174786 2.749917 2.823407 2.134516 3.595672 33 H 1.090987 2.081516 3.513324 3.794188 4.344457 34 H 2.073172 1.092338 2.208785 3.083401 2.952612 6 7 8 9 10 6 H 0.000000 7 H 1.776199 0.000000 8 H 1.765345 1.771405 0.000000 9 Si 3.866867 3.040380 3.144019 0.000000 10 C 4.608351 3.841243 3.203634 1.895035 0.000000 11 H 5.634516 4.685124 4.224506 2.508362 1.096444 12 H 4.835450 4.451758 3.459011 2.503047 1.096469 13 H 4.306690 3.463792 2.681808 2.524603 1.096146 14 C 5.290928 4.753699 4.835365 1.893704 3.095521 15 H 6.221072 5.489574 5.582804 2.506605 3.284989 16 H 5.447247 4.953701 5.325488 2.514834 4.058189 17 H 5.445541 5.232193 4.994965 2.503594 3.333749 18 C 4.478979 3.021288 3.942949 1.896286 3.100357 19 C 4.956313 3.611350 4.882051 2.880014 4.416288 20 C 5.905157 4.422383 5.886247 4.194271 5.539420 21 C 6.393670 4.715729 6.112372 4.727560 5.670295 22 C 6.040104 4.282407 5.401906 4.210314 4.729335 23 C 5.113970 3.437687 4.286358 2.902032 3.348075 24 H 5.209225 3.620476 4.046352 3.031736 2.817618 25 H 6.731783 4.959367 5.952360 5.057572 5.256416 26 H 7.289677 5.615796 7.071214 5.814618 6.713068 27 H 6.515415 5.174222 6.721887 5.034071 6.516362 28 H 4.930107 3.913928 5.116987 2.994369 4.776810 29 C 3.683620 4.810573 4.712027 4.763367 5.986241 30 H 3.880914 5.281681 5.107464 5.685663 6.796908 31 H 4.734193 5.715065 5.667980 5.237034 6.531165 32 H 3.266944 4.174497 4.464441 4.403649 5.848115 33 H 4.201299 5.368390 4.529310 4.788546 5.355003 34 H 3.351446 3.931034 2.792404 3.008850 3.109745 11 12 13 14 15 11 H 0.000000 12 H 1.766263 0.000000 13 H 1.769903 1.767212 0.000000 14 C 3.322491 3.285855 4.063109 0.000000 15 H 3.138510 3.546444 4.311196 1.096296 0.000000 16 H 4.319355 4.310387 4.939219 1.096562 1.768617 17 H 3.668948 3.151965 4.333336 1.096061 1.774594 18 C 3.303368 4.054764 3.352595 3.090146 3.330187 19 C 4.612599 5.285166 4.727805 3.523467 3.800454 20 C 5.609901 6.494016 5.718612 4.839931 4.964488 21 C 5.606989 6.722131 5.663966 5.639088 5.629465 22 C 4.599231 5.819895 4.588177 5.390186 5.332461 23 C 3.315754 4.433123 3.276881 4.244497 4.267912 24 H 2.702578 3.903741 2.543376 4.505861 4.480820 25 H 5.024698 6.349995 4.968800 6.302274 6.169494 26 H 6.601225 7.777059 6.659038 6.678227 6.622302 27 H 6.606349 7.424644 6.742667 5.448480 5.595459 28 H 5.073973 5.485681 5.225580 3.202083 3.647748 29 C 6.920746 5.795164 6.339311 4.845789 5.934253 30 H 7.785688 6.570104 7.031933 5.914169 7.005417 31 H 7.378690 6.292132 7.026351 4.914564 5.955691 32 H 6.754090 5.860413 6.155628 4.641899 5.725117 33 H 6.297982 4.787599 5.733375 4.849471 5.833546 34 H 4.111568 2.574691 3.421707 3.661916 4.516811 16 17 18 19 20 16 H 0.000000 17 H 1.766608 0.000000 18 C 3.286004 4.047139 0.000000 19 C 3.260072 4.543681 1.408567 0.000000 20 C 4.526150 5.890883 2.447796 1.395078 0.000000 21 C 5.543599 6.694509 2.831442 2.417189 1.396545 22 C 5.568016 6.382949 2.446768 2.782406 2.412734 23 C 4.593287 5.162435 1.406731 2.403089 2.784189 24 H 5.073928 5.287143 2.163807 3.396877 3.871584 25 H 6.568089 7.262566 3.426448 3.869709 3.400079 26 H 6.530056 7.745398 3.918518 3.403525 2.158339 27 H 4.938995 6.479326 3.427955 2.154903 1.087318 28 H 2.638509 4.144582 2.167044 1.088802 2.140592 29 C 4.597177 4.519391 5.946101 5.982117 7.178130 30 H 5.688061 5.567192 6.819514 6.858055 7.990742 31 H 4.531721 4.497037 6.437593 6.355626 7.556279 32 H 4.265546 4.567767 5.284337 5.160350 6.270823 33 H 5.045006 4.154693 6.443002 6.905781 8.238359 34 H 4.261981 3.199838 4.769715 5.611416 6.941775 21 22 23 24 25 21 C 0.000000 22 C 1.395115 0.000000 23 C 2.418428 1.396863 0.000000 24 H 3.394466 2.142684 1.087592 0.000000 25 H 2.156089 1.087322 2.155750 2.460264 0.000000 26 H 1.087077 2.157523 3.405046 4.290502 2.487116 27 H 2.157425 3.399880 3.871490 4.958900 4.301178 28 H 3.393939 3.870983 3.398071 4.310559 4.958302 29 C 8.201270 8.190386 7.159501 7.462625 9.136838 30 H 8.978187 8.964367 7.965487 8.237304 9.876872 31 H 8.678635 8.754741 7.735785 8.092188 9.745801 32 H 7.324500 7.424617 6.507657 6.929907 8.393086 33 H 9.077367 8.750039 7.504760 7.508512 9.590818 34 H 7.518751 6.931201 5.596594 5.403837 7.658193 26 27 28 29 30 26 H 0.000000 27 H 2.487894 0.000000 28 H 4.289281 2.457968 0.000000 29 C 9.152882 7.467041 5.286587 0.000000 30 H 9.897879 8.254298 6.198538 1.098521 0.000000 31 H 9.622300 7.754996 5.532323 1.098860 1.759879 32 H 8.233462 6.502406 4.453955 1.093626 1.770414 33 H 10.117325 8.746229 6.395532 2.197227 2.539498 34 H 8.588601 7.675714 5.431929 3.499722 4.121930 31 32 33 34 31 H 0.000000 32 H 1.771896 0.000000 33 H 2.569470 3.111420 0.000000 34 H 4.126804 3.822950 2.330040 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0196695 0.3315078 0.3091859 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7574607416 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000469 -0.000038 0.000013 Rot= 1.000000 -0.000015 -0.000035 -0.000049 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) = -796.940154860 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592043 0.002852316 -0.000464106 2 6 -0.000905281 -0.005087621 0.000639106 3 6 0.000201231 0.005202917 0.000099631 4 1 0.000084275 -0.002964045 -0.000304430 5 6 0.000007192 0.000013890 0.000028279 6 1 -0.000002680 -0.000003653 0.000001622 7 1 -0.000003992 -0.000002507 -0.000001545 8 1 -0.000003557 0.000005392 -0.000005558 9 14 0.000016689 0.000013073 0.000009781 10 6 -0.000001921 0.000000880 -0.000001503 11 1 -0.000007726 0.000002405 -0.000000995 12 1 0.000003326 0.000006927 -0.000009443 13 1 -0.000000487 0.000004468 -0.000005302 14 6 0.000018109 0.000007845 0.000017287 15 1 0.000003763 0.000004304 -0.000012138 16 1 0.000003334 -0.000003564 -0.000002421 17 1 0.000001588 -0.000003476 -0.000003662 18 6 -0.000004468 -0.000010735 0.000003945 19 6 -0.000000651 0.000001517 -0.000005523 20 6 -0.000000074 -0.000004978 0.000005442 21 6 -0.000003630 -0.000002547 0.000003937 22 6 -0.000005609 -0.000003505 0.000000459 23 6 0.000002336 0.000005028 0.000002089 24 1 -0.000006412 -0.000000081 -0.000000767 25 1 -0.000004994 -0.000000944 0.000002699 26 1 -0.000004611 -0.000006109 0.000005910 27 1 -0.000000504 -0.000008458 0.000005566 28 1 -0.000000479 -0.000005323 0.000004018 29 6 0.000007564 -0.000012828 0.000000421 30 1 0.000001968 0.000004831 0.000004926 31 1 0.000008192 0.000002246 -0.000002987 32 1 -0.000001881 -0.000007106 -0.000002108 33 1 0.000004980 -0.000004160 -0.000001064 34 1 0.000002368 0.000003601 -0.000011569 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202917 RMS 0.000839139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002306326 RMS 0.000276663 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= -6.09D-07 DEPred=-5.54D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00108 0.00155 0.00166 0.00240 0.00309 Eigenvalues --- 0.00711 0.01140 0.01510 0.01944 0.01992 Eigenvalues --- 0.02073 0.02081 0.02137 0.02142 0.02145 Eigenvalues --- 0.02147 0.02205 0.02598 0.03327 0.03578 Eigenvalues --- 0.03829 0.04240 0.05026 0.05290 0.05406 Eigenvalues --- 0.05479 0.05654 0.05718 0.05819 0.05852 Eigenvalues --- 0.07171 0.07273 0.10325 0.12692 0.13871 Eigenvalues --- 0.15785 0.15919 0.15963 0.15984 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16013 0.16038 0.16081 0.16210 Eigenvalues --- 0.16259 0.16277 0.16983 0.17132 0.18713 Eigenvalues --- 0.19608 0.19821 0.19976 0.20077 0.21999 Eigenvalues --- 0.22001 0.22268 0.23459 0.24016 0.24861 Eigenvalues --- 0.28845 0.32015 0.32410 0.33829 0.33874 Eigenvalues --- 0.33942 0.34059 0.34086 0.34089 0.34100 Eigenvalues --- 0.34108 0.34130 0.34173 0.34500 0.34568 Eigenvalues --- 0.34608 0.34726 0.34808 0.34994 0.35101 Eigenvalues --- 0.35124 0.35127 0.35153 0.41329 0.41491 Eigenvalues --- 0.44827 0.45532 0.46274 0.46347 0.58368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.42367013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10188 -0.10188 Iteration 1 RMS(Cart)= 0.00067997 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53395 0.00000 0.00000 0.00001 0.00001 2.53396 R2 2.84081 0.00000 0.00001 0.00001 0.00002 2.84083 R3 2.06167 0.00000 0.00000 0.00000 -0.00001 2.06166 R4 2.85296 0.00001 0.00001 0.00005 0.00006 2.85302 R5 2.06422 0.00000 -0.00001 -0.00001 -0.00002 2.06420 R6 2.07771 0.00000 0.00000 -0.00002 -0.00002 2.07769 R7 2.92023 0.00000 0.00001 0.00001 0.00002 2.92025 R8 3.63325 0.00001 -0.00003 0.00005 0.00002 3.63327 R9 2.07244 0.00000 0.00000 0.00001 0.00001 2.07244 R10 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R11 2.07326 0.00000 0.00000 -0.00002 -0.00002 2.07325 R12 3.58110 0.00000 0.00000 0.00002 0.00001 3.58111 R13 3.57858 0.00000 0.00000 0.00000 0.00000 3.57858 R14 3.58346 0.00000 0.00000 -0.00002 -0.00003 3.58344 R15 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R16 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R17 2.07142 0.00000 0.00000 0.00000 0.00000 2.07141 R18 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07169 R19 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R20 2.07126 0.00000 0.00000 0.00001 0.00001 2.07126 R21 2.66181 0.00000 0.00000 0.00000 0.00000 2.66181 R22 2.65834 0.00000 0.00000 0.00000 -0.00001 2.65833 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05754 0.00000 0.00000 -0.00001 0.00000 2.05753 R25 2.63909 0.00000 0.00000 0.00000 0.00000 2.63909 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 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 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05525 0.00000 0.00000 0.00001 0.00001 2.05526 R32 2.07590 -0.00001 0.00000 -0.00003 -0.00003 2.07588 R33 2.07654 0.00001 0.00000 0.00002 0.00002 2.07656 R34 2.06665 0.00000 0.00001 -0.00002 -0.00001 2.06664 A1 2.23064 0.00000 -0.00002 0.00003 0.00000 2.23064 A2 2.04823 0.00000 0.00001 0.00000 0.00001 2.04823 A3 2.00424 0.00000 0.00002 -0.00002 -0.00001 2.00424 A4 2.23534 0.00001 -0.00005 -0.00008 -0.00013 2.23520 A5 2.03319 0.00009 0.00004 -0.00001 0.00002 2.03321 A6 2.01127 -0.00001 0.00004 0.00010 0.00013 2.01140 A7 1.90783 0.00001 -0.00003 0.00000 -0.00002 1.90781 A8 1.94203 -0.00023 0.00001 0.00017 0.00018 1.94221 A9 1.93391 0.00030 0.00003 0.00002 0.00005 1.93396 A10 1.90015 -0.00078 -0.00008 -0.00002 -0.00010 1.90006 A11 1.81426 0.00081 0.00006 0.00000 0.00006 1.81432 A12 1.96063 -0.00006 0.00000 -0.00017 -0.00017 1.96046 A13 1.93496 0.00000 -0.00001 0.00002 0.00001 1.93497 A14 1.94604 0.00000 -0.00001 0.00000 0.00000 1.94604 A15 1.94086 -0.00001 0.00002 -0.00005 -0.00002 1.94084 A16 1.88837 0.00000 -0.00001 -0.00001 -0.00002 1.88835 A17 1.87032 0.00000 0.00000 0.00001 0.00001 1.87033 A18 1.88038 0.00000 0.00000 0.00003 0.00003 1.88041 A19 1.92894 -0.00002 0.00001 -0.00016 -0.00015 1.92879 A20 1.90268 0.00001 0.00000 0.00004 0.00004 1.90272 A21 1.89786 0.00000 -0.00002 0.00002 -0.00001 1.89785 A22 1.91249 0.00000 0.00002 0.00003 0.00004 1.91253 A23 1.91499 0.00001 0.00001 0.00006 0.00008 1.91506 A24 1.90665 -0.00001 -0.00001 0.00001 0.00000 1.90664 A25 1.93971 0.00002 0.00000 0.00010 0.00011 1.93982 A26 1.93283 -0.00001 0.00001 -0.00006 -0.00005 1.93277 A27 1.96117 -0.00001 -0.00001 -0.00003 -0.00004 1.96113 A28 1.87284 0.00000 -0.00001 -0.00001 -0.00002 1.87282 A29 1.87885 0.00000 0.00001 0.00000 0.00000 1.87886 A30 1.87467 0.00001 0.00000 0.00000 0.00000 1.87467 A31 1.93915 0.00002 0.00000 0.00012 0.00012 1.93927 A32 1.94959 0.00000 -0.00002 -0.00001 -0.00002 1.94957 A33 1.93547 -0.00001 0.00002 -0.00009 -0.00008 1.93539 A34 1.87654 0.00000 -0.00001 0.00002 0.00001 1.87655 A35 1.88641 0.00000 0.00000 -0.00001 -0.00002 1.88640 A36 1.87373 0.00000 0.00001 -0.00003 -0.00001 1.87372 A37 2.10382 -0.00001 -0.00002 -0.00004 -0.00006 2.10375 A38 2.13369 0.00001 0.00002 0.00003 0.00005 2.13374 A39 2.04565 0.00000 0.00000 0.00001 0.00001 2.04566 A40 2.12294 0.00000 0.00000 -0.00001 -0.00001 2.12293 A41 2.09172 0.00000 0.00000 -0.00001 -0.00001 2.09170 A42 2.06853 0.00000 0.00000 0.00002 0.00002 2.06854 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09371 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08737 0.00000 0.00000 0.00000 0.00000 2.08738 A47 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A48 2.09829 0.00000 0.00000 -0.00001 -0.00001 2.09829 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 -0.00001 -0.00001 2.09559 A51 2.09247 0.00000 0.00000 0.00001 0.00001 2.09247 A52 2.12151 0.00000 0.00000 -0.00001 -0.00001 2.12150 A53 2.09076 0.00000 0.00000 -0.00001 -0.00001 2.09076 A54 2.07091 0.00000 0.00000 0.00001 0.00001 2.07093 A55 1.93147 0.00000 0.00001 -0.00004 -0.00004 1.93143 A56 1.93928 0.00000 -0.00001 0.00003 0.00002 1.93930 A57 1.96860 0.00000 0.00000 0.00002 0.00002 1.96862 A58 1.85759 0.00000 0.00002 0.00000 0.00002 1.85761 A59 1.88019 0.00000 -0.00001 -0.00002 -0.00003 1.88016 A60 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 D1 -0.05625 0.00059 0.00023 0.00021 0.00044 -0.05581 D2 -3.10453 -0.00058 -0.00009 0.00021 0.00013 -3.10441 D3 3.09918 0.00059 0.00023 -0.00006 0.00017 3.09935 D4 0.05090 -0.00058 -0.00010 -0.00005 -0.00014 0.05075 D5 2.15903 0.00000 0.00031 0.00029 0.00059 2.15962 D6 -2.06440 0.00000 0.00033 0.00028 0.00061 -2.06379 D7 0.05133 0.00000 0.00032 0.00033 0.00065 0.05198 D8 -0.99611 0.00000 0.00032 0.00054 0.00086 -0.99525 D9 1.06365 0.00000 0.00033 0.00054 0.00087 1.06453 D10 -3.10381 0.00001 0.00033 0.00059 0.00092 -3.10289 D11 0.34906 -0.00231 0.00000 0.00000 0.00000 0.34906 D12 -1.75016 -0.00119 0.00011 -0.00008 0.00003 -1.75014 D13 2.33836 -0.00116 0.00007 0.00001 0.00008 2.33844 D14 -2.88485 -0.00115 0.00032 -0.00001 0.00031 -2.88455 D15 1.29911 -0.00003 0.00042 -0.00009 0.00033 1.29944 D16 -0.89555 0.00000 0.00039 0.00000 0.00039 -0.89516 D17 1.05470 -0.00027 -0.00003 0.00005 0.00001 1.05472 D18 -3.12331 -0.00027 -0.00005 0.00004 0.00000 -3.12331 D19 -1.02425 -0.00027 -0.00004 0.00005 0.00002 -1.02424 D20 -1.04905 0.00037 0.00005 -0.00005 0.00000 -1.04905 D21 1.05612 0.00037 0.00003 -0.00005 -0.00002 1.05610 D22 -3.12801 0.00038 0.00004 -0.00004 0.00000 -3.12801 D23 -3.04874 -0.00010 0.00002 0.00006 0.00009 -3.04865 D24 -0.94356 -0.00011 0.00001 0.00006 0.00007 -0.94349 D25 1.15550 -0.00010 0.00002 0.00007 0.00009 1.15558 D26 1.11367 -0.00024 0.00022 0.00030 0.00052 1.11420 D27 -0.98932 -0.00024 0.00019 0.00034 0.00054 -0.98878 D28 -3.06650 -0.00024 0.00023 0.00030 0.00052 -3.06598 D29 -3.12197 0.00036 0.00024 0.00031 0.00055 -3.12142 D30 1.05822 0.00036 0.00021 0.00035 0.00057 1.05879 D31 -1.01896 0.00036 0.00024 0.00031 0.00055 -1.01842 D32 -1.07053 -0.00012 0.00018 0.00020 0.00038 -1.07015 D33 3.10966 -0.00012 0.00016 0.00024 0.00040 3.11006 D34 1.03248 -0.00011 0.00019 0.00019 0.00038 1.03286 D35 3.11409 0.00000 -0.00004 -0.00005 -0.00010 3.11399 D36 -1.08913 0.00000 -0.00004 -0.00004 -0.00009 -1.08921 D37 1.00738 0.00000 -0.00005 -0.00010 -0.00015 1.00724 D38 -1.07198 0.00000 -0.00003 -0.00009 -0.00012 -1.07210 D39 1.00799 0.00000 -0.00003 -0.00007 -0.00010 1.00789 D40 3.10450 0.00000 -0.00003 -0.00013 -0.00017 3.10434 D41 1.02134 0.00000 -0.00003 -0.00002 -0.00004 1.02130 D42 3.10131 0.00000 -0.00003 0.00000 -0.00003 3.10128 D43 -1.08536 0.00000 -0.00003 -0.00006 -0.00009 -1.08545 D44 3.10783 -0.00001 0.00006 -0.00002 0.00004 3.10788 D45 -1.07994 0.00000 0.00004 0.00008 0.00012 -1.07982 D46 1.00941 -0.00001 0.00005 -0.00002 0.00003 1.00944 D47 0.99476 0.00001 0.00004 0.00013 0.00017 0.99493 D48 3.09017 0.00001 0.00002 0.00023 0.00025 3.09042 D49 -1.10366 0.00001 0.00003 0.00013 0.00016 -1.10350 D50 -1.10365 0.00000 0.00003 0.00003 0.00005 -1.10360 D51 0.99176 0.00000 0.00000 0.00013 0.00013 0.99189 D52 3.08111 0.00000 0.00002 0.00003 0.00005 3.08116 D53 1.18344 0.00001 -0.00038 0.00028 -0.00011 1.18333 D54 -1.94893 0.00001 -0.00039 0.00020 -0.00019 -1.94911 D55 -2.98814 -0.00001 -0.00038 0.00013 -0.00024 -2.98839 D56 0.16268 -0.00001 -0.00039 0.00006 -0.00033 0.16236 D57 -0.89126 0.00000 -0.00036 0.00021 -0.00015 -0.89141 D58 2.25956 0.00000 -0.00037 0.00014 -0.00023 2.25933 D59 -3.13200 0.00000 -0.00003 -0.00002 -0.00005 -3.13205 D60 0.01323 0.00000 -0.00002 -0.00007 -0.00009 0.01314 D61 0.00082 0.00000 -0.00003 0.00005 0.00002 0.00084 D62 -3.13714 0.00000 -0.00001 0.00000 -0.00001 -3.13716 D63 3.13289 0.00000 0.00005 0.00001 0.00005 3.13295 D64 -0.01133 0.00000 0.00002 0.00009 0.00011 -0.01122 D65 0.00024 0.00000 0.00004 -0.00006 -0.00002 0.00022 D66 3.13920 0.00000 0.00001 0.00002 0.00003 3.13923 D67 -0.00116 0.00000 0.00001 -0.00003 -0.00002 -0.00118 D68 -3.14024 0.00000 0.00001 -0.00005 -0.00004 -3.14028 D69 3.13685 0.00000 -0.00001 0.00002 0.00001 3.13687 D70 -0.00223 0.00000 -0.00001 0.00000 -0.00001 -0.00224 D71 0.00042 0.00000 0.00000 0.00002 0.00002 0.00044 D72 -3.13991 0.00000 0.00000 -0.00001 -0.00002 -3.13992 D73 3.13950 0.00000 0.00000 0.00004 0.00004 3.13954 D74 -0.00083 0.00000 0.00000 0.00001 0.00000 -0.00082 D75 0.00062 0.00000 0.00001 -0.00003 -0.00002 0.00060 D76 -3.14003 0.00000 0.00000 -0.00002 -0.00002 -3.14005 D77 3.14094 0.00000 0.00002 0.00000 0.00002 3.14096 D78 0.00029 0.00000 0.00000 0.00001 0.00001 0.00031 D79 -0.00096 0.00000 -0.00003 0.00005 0.00002 -0.00093 D80 -3.13995 0.00000 -0.00001 -0.00002 -0.00003 -3.13998 D81 3.13970 0.00000 -0.00002 0.00004 0.00002 3.13972 D82 0.00070 0.00000 0.00001 -0.00004 -0.00003 0.00068 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003872 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-2.729367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082843 0.016435 -0.093920 2 6 0 0.035713 0.239639 1.227446 3 6 0 1.166992 0.167645 2.224630 4 1 0 2.125893 0.251047 1.693239 5 6 0 1.142602 -1.165854 3.005159 6 1 0 1.248814 -2.018997 2.324283 7 1 0 1.951568 -1.214196 3.743185 8 1 0 0.193655 -1.295014 3.540395 9 14 0 1.148373 1.696598 3.390181 10 6 0 -0.432633 1.716014 4.434801 11 1 0 -0.441067 2.569018 5.123644 12 1 0 -1.319229 1.804109 3.795713 13 1 0 -0.548622 0.804722 5.032817 14 6 0 1.236478 3.271947 2.342982 15 1 0 1.193561 4.167955 2.973210 16 1 0 2.165169 3.321226 1.761992 17 1 0 0.403357 3.315802 1.632106 18 6 0 2.664836 1.615423 4.525788 19 6 0 3.961880 1.775114 4.000205 20 6 0 5.093974 1.708428 4.812708 21 6 0 4.956248 1.479757 6.183504 22 6 0 3.683075 1.318826 6.730748 23 6 0 2.555244 1.385922 5.909334 24 1 0 1.573569 1.258805 6.359909 25 1 0 3.566893 1.141868 7.797264 26 1 0 5.835942 1.428683 6.820109 27 1 0 6.082450 1.836865 4.378338 28 1 0 4.096259 1.958871 2.935470 29 6 0 1.289780 -0.299294 -0.932690 30 1 0 1.147374 -1.242641 -1.477239 31 1 0 1.457359 0.476253 -1.692926 32 1 0 2.204757 -0.391372 -0.340790 33 1 0 -0.855774 0.078253 -0.646569 34 1 0 -0.952748 0.418786 1.656435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340913 0.000000 3 C 2.563965 1.509752 0.000000 4 H 2.724524 2.141482 1.099465 0.000000 5 C 3.482124 2.522078 1.545328 2.166934 0.000000 6 H 3.369002 2.788566 2.190440 2.514077 1.096689 7 H 4.441842 3.480385 2.197965 2.525788 1.096104 8 H 3.865285 2.780260 2.194993 3.088015 1.097115 9 Si 4.012140 2.835166 1.922643 2.434087 2.888236 10 C 4.864524 3.561763 3.137053 4.025959 3.581955 11 H 5.832078 4.564393 4.093498 4.871340 4.576599 12 H 4.504534 3.298399 3.365652 4.324496 3.937800 13 H 5.225283 3.891223 3.351882 4.314206 3.294663 14 C 4.227023 3.446905 3.107335 3.215442 4.487914 15 H 5.279782 4.451963 4.069835 4.224895 5.334148 16 H 4.324596 3.783715 3.339980 3.071200 4.767074 17 H 3.737340 3.124370 3.293192 3.516190 4.745208 18 C 5.528575 4.436680 3.104018 3.189877 3.516391 19 C 5.907769 5.045856 3.680764 3.318994 4.193774 20 C 7.214518 6.371613 4.949076 4.545828 5.209805 21 C 8.080683 7.093100 5.634961 5.448222 5.625391 22 C 7.825215 6.689861 5.287816 5.379728 5.148559 23 C 6.635309 5.438942 4.121710 4.387225 4.115988 24 H 6.739262 5.453979 4.296100 4.806085 4.161617 25 H 8.699194 7.513039 6.145151 6.334759 5.845258 26 H 9.104745 8.144591 6.671412 6.437087 6.581254 27 H 7.701321 7.003019 5.620185 5.037749 5.941720 28 H 5.390526 4.728757 3.506336 2.888277 4.300332 29 C 1.503302 2.555253 3.194022 2.810242 4.034754 30 H 2.152225 3.278454 3.961455 3.638754 4.483058 31 H 2.158135 3.256629 3.940406 3.458868 4.986741 32 H 2.174804 2.749962 2.823267 2.134525 3.594909 33 H 1.090983 2.081520 3.513311 3.794061 4.344701 34 H 2.073180 1.092328 2.208895 3.083427 2.953072 6 7 8 9 10 6 H 0.000000 7 H 1.776190 0.000000 8 H 1.765344 1.771416 0.000000 9 Si 3.866765 3.040141 3.143851 0.000000 10 C 4.607804 3.840427 3.202888 1.895042 0.000000 11 H 5.634004 4.684344 4.223777 2.508451 1.096445 12 H 4.834883 4.450959 3.458117 2.503013 1.096470 13 H 4.305847 3.462677 2.680894 2.524577 1.096144 14 C 5.290992 4.753672 4.835123 1.893703 3.095571 15 H 6.221135 5.489534 5.582611 2.506693 3.285235 16 H 5.447371 4.953867 5.325341 2.514814 4.058224 17 H 5.445547 5.232064 4.994514 2.503537 3.333661 18 C 4.478923 3.021251 3.943143 1.896273 3.100437 19 C 4.956281 3.611563 4.882278 2.879951 4.416346 20 C 5.905185 4.422705 5.886643 4.194221 5.539517 21 C 6.393742 4.715999 6.112910 4.727535 5.670433 22 C 6.040168 4.282506 5.402459 4.210322 4.729502 23 C 5.113984 3.437622 4.286770 2.902058 3.348226 24 H 5.209197 3.620202 4.046705 3.031788 2.817788 25 H 6.731870 4.959422 5.952987 5.057603 5.256616 26 H 7.289767 5.616105 7.071807 5.814593 6.713217 27 H 6.515432 5.174609 6.722256 5.034009 6.516448 28 H 4.930003 3.914136 5.117033 2.994259 4.776802 29 C 3.683330 4.810282 4.711840 4.763486 5.986495 30 H 3.881312 5.282079 5.107737 5.686028 6.797226 31 H 4.733680 5.714294 5.667626 5.236669 6.531318 32 H 3.265824 4.173727 4.463710 4.404057 5.848348 33 H 4.201631 5.368569 4.529662 4.788632 5.355523 34 H 3.351966 3.931438 2.792966 3.008886 3.110087 11 12 13 14 15 11 H 0.000000 12 H 1.766254 0.000000 13 H 1.769903 1.767212 0.000000 14 C 3.322702 3.285820 4.063126 0.000000 15 H 3.138945 3.546603 4.311441 1.096293 0.000000 16 H 4.319605 4.310301 4.939205 1.096560 1.768621 17 H 3.669002 3.151780 4.333200 1.096065 1.774584 18 C 3.303545 4.054798 3.352704 3.090132 3.330250 19 C 4.612845 5.285147 4.727851 3.523452 3.800525 20 C 5.610167 6.494044 5.718742 4.839877 4.964498 21 C 5.607210 6.722229 5.664216 5.638993 5.629405 22 C 4.599382 5.820050 4.588521 5.390084 5.332383 23 C 3.315857 4.433263 3.277203 4.244420 4.267870 24 H 2.702549 3.903939 2.543827 4.505782 4.480769 25 H 5.024813 6.350210 4.969235 6.302163 6.169392 26 H 6.601455 7.777171 6.659309 6.678125 6.622231 27 H 6.606648 7.424647 6.742757 5.448447 5.595498 28 H 5.074221 5.485571 5.225500 3.202118 3.647894 29 C 6.921143 5.795604 6.339231 4.846301 5.934781 30 H 7.786112 6.570452 7.031993 5.914688 7.005938 31 H 7.378978 6.292679 7.026199 4.914596 5.955760 32 H 6.754579 5.860826 6.155274 4.643287 5.726480 33 H 6.298512 4.788240 5.733893 4.849188 5.833373 34 H 4.111795 2.574867 3.422313 3.661228 4.516283 16 17 18 19 20 16 H 0.000000 17 H 1.766601 0.000000 18 C 3.286031 4.047094 0.000000 19 C 3.260097 4.543644 1.408568 0.000000 20 C 4.526134 5.890820 2.447792 1.395079 0.000000 21 C 5.543546 6.694408 2.831430 2.417188 1.396545 22 C 5.567961 6.382838 2.446760 2.782409 2.412737 23 C 4.593257 5.162339 1.406728 2.403096 2.784196 24 H 5.073895 5.287037 2.163802 3.396882 3.871594 25 H 6.568025 7.262446 3.426444 3.869712 3.400079 26 H 6.529996 7.745294 3.918507 3.403525 2.158340 27 H 4.938997 6.479285 3.427953 2.154905 1.087317 28 H 2.638593 4.144580 2.167035 1.088800 2.140603 29 C 4.597366 4.520270 5.945746 5.981366 7.177217 30 H 5.688356 5.567853 6.819644 6.857892 7.990488 31 H 4.531150 4.497755 6.436467 6.353850 7.554237 32 H 4.266924 4.569519 5.284173 5.159979 6.270190 33 H 5.044217 4.154455 6.442892 6.905189 8.237759 34 H 4.261069 3.198799 4.769910 5.611280 6.941764 21 22 23 24 25 21 C 0.000000 22 C 1.395114 0.000000 23 C 2.418428 1.396863 0.000000 24 H 3.394474 2.142694 1.087595 0.000000 25 H 2.156084 1.087322 2.155754 2.460285 0.000000 26 H 1.087077 2.157519 3.405043 4.290509 2.487102 27 H 2.157425 3.399882 3.871496 4.958909 4.301175 28 H 3.393944 3.870984 3.398069 4.310550 4.958303 29 C 8.200501 8.189900 7.159235 7.462587 9.136426 30 H 8.978082 8.964483 7.965733 8.237704 9.877062 31 H 8.676831 8.753401 7.734806 8.091604 9.744582 32 H 7.323813 7.424073 6.507356 6.929709 8.392507 33 H 9.077098 8.750142 7.504993 7.509071 9.591120 34 H 7.519059 6.931781 5.597189 5.404682 7.658968 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289291 2.457989 0.000000 29 C 9.152015 7.465915 5.285669 0.000000 30 H 9.897708 8.253855 6.198193 1.098506 0.000000 31 H 9.620337 7.752611 5.530280 1.098870 1.759888 32 H 8.232654 6.501670 4.453684 1.093621 1.770376 33 H 10.117016 8.745362 6.394557 2.197227 2.539168 34 H 8.588931 7.675527 5.431415 3.499734 4.121985 31 32 33 34 31 H 0.000000 32 H 1.771905 0.000000 33 H 2.569796 3.111414 0.000000 34 H 4.126759 3.822971 2.330063 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0195190 0.3315383 0.3091926 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7598743620 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000078 0.000069 -0.000007 Rot= 1.000000 -0.000007 -0.000010 -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) = -796.940154899 A.U. after 6 cycles NFock= 6 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 0.000590075 0.002830732 -0.000458563 2 6 -0.000876131 -0.005082065 0.000638129 3 6 0.000201337 0.005200446 0.000108537 4 1 0.000085229 -0.002955428 -0.000309399 5 6 -0.000003284 0.000012484 0.000013108 6 1 -0.000003790 -0.000002877 0.000002159 7 1 -0.000004766 -0.000001249 -0.000001260 8 1 -0.000006232 0.000000818 -0.000001163 9 14 0.000007258 0.000013969 0.000007299 10 6 0.000000384 0.000005430 -0.000000787 11 1 -0.000004838 0.000002415 -0.000002492 12 1 0.000002318 0.000005845 -0.000008940 13 1 -0.000001322 0.000004121 -0.000004085 14 6 0.000012417 0.000004909 0.000010140 15 1 0.000004689 0.000002201 -0.000007197 16 1 0.000004260 -0.000002565 -0.000002597 17 1 0.000003844 -0.000001328 -0.000004349 18 6 -0.000003101 -0.000006388 0.000002699 19 6 -0.000000097 -0.000002066 -0.000001111 20 6 -0.000000720 -0.000004961 0.000004279 21 6 -0.000003099 -0.000004567 0.000003655 22 6 -0.000005420 -0.000002266 0.000001888 23 6 -0.000000513 0.000000671 0.000001242 24 1 -0.000005088 0.000001570 -0.000000769 25 1 -0.000005750 -0.000000712 0.000002612 26 1 -0.000004489 -0.000005431 0.000005652 27 1 -0.000000210 -0.000007340 0.000005605 28 1 0.000001484 -0.000004219 0.000003287 29 6 0.000004221 -0.000000082 0.000000662 30 1 -0.000000323 -0.000000211 -0.000000224 31 1 0.000007497 -0.000002536 -0.000000996 32 1 0.000000349 -0.000002724 0.000000943 33 1 0.000003182 0.000001050 -0.000003367 34 1 0.000000631 0.000002352 -0.000004595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200446 RMS 0.000837305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302727 RMS 0.000276181 Search for a local minimum. Step number 4 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 4 DE= -3.85D-08 DEPred=-2.73D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.67D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00108 0.00149 0.00171 0.00240 0.00296 Eigenvalues --- 0.00709 0.01172 0.01503 0.01920 0.01986 Eigenvalues --- 0.02074 0.02083 0.02137 0.02143 0.02145 Eigenvalues --- 0.02149 0.02205 0.02601 0.03290 0.03623 Eigenvalues --- 0.03663 0.04233 0.04901 0.05237 0.05395 Eigenvalues --- 0.05448 0.05487 0.05721 0.05813 0.05854 Eigenvalues --- 0.07159 0.07282 0.09803 0.12004 0.13371 Eigenvalues --- 0.14870 0.15915 0.15964 0.15987 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16012 0.16022 0.16042 0.16090 0.16164 Eigenvalues --- 0.16259 0.16295 0.17053 0.17357 0.17649 Eigenvalues --- 0.19271 0.19827 0.19971 0.20062 0.22001 Eigenvalues --- 0.22003 0.22376 0.23454 0.24429 0.24673 Eigenvalues --- 0.28810 0.32226 0.32887 0.33830 0.33901 Eigenvalues --- 0.33959 0.34056 0.34069 0.34089 0.34097 Eigenvalues --- 0.34108 0.34126 0.34183 0.34456 0.34578 Eigenvalues --- 0.34607 0.34772 0.34940 0.35041 0.35104 Eigenvalues --- 0.35126 0.35127 0.35153 0.41327 0.41489 Eigenvalues --- 0.44828 0.45533 0.46274 0.46347 0.58370 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.29320640D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67027 -0.72230 0.05203 Iteration 1 RMS(Cart)= 0.00039247 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53396 0.00000 0.00000 0.00000 0.00000 2.53396 R2 2.84083 0.00000 0.00001 -0.00001 0.00000 2.84083 R3 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R4 2.85302 -0.00001 0.00003 -0.00007 -0.00003 2.85299 R5 2.06420 0.00000 -0.00001 0.00000 -0.00001 2.06419 R6 2.07769 0.00000 -0.00001 0.00001 -0.00001 2.07768 R7 2.92025 0.00000 0.00001 0.00000 0.00001 2.92026 R8 3.63327 0.00001 0.00003 0.00006 0.00009 3.63336 R9 2.07244 0.00000 0.00000 0.00000 0.00001 2.07245 R10 2.07134 0.00000 0.00000 -0.00001 -0.00001 2.07133 R11 2.07325 0.00000 -0.00001 0.00001 0.00000 2.07325 R12 3.58111 0.00000 0.00001 0.00000 0.00001 3.58112 R13 3.57858 0.00000 0.00000 -0.00001 -0.00001 3.57857 R14 3.58344 0.00000 -0.00002 -0.00001 -0.00002 3.58341 R15 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R16 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R17 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R18 2.07169 0.00000 -0.00001 0.00000 -0.00001 2.07168 R19 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R20 2.07126 0.00000 0.00001 0.00001 0.00001 2.07127 R21 2.66181 0.00000 0.00000 0.00000 0.00000 2.66181 R22 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R25 2.63909 0.00000 0.00000 0.00000 0.00000 2.63909 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63638 0.00000 0.00000 0.00000 0.00000 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07588 0.00000 -0.00002 0.00001 -0.00001 2.07587 R33 2.07656 0.00000 0.00001 -0.00001 0.00000 2.07657 R34 2.06664 0.00000 -0.00001 0.00001 -0.00001 2.06664 A1 2.23064 0.00000 0.00001 0.00000 0.00002 2.23066 A2 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 A3 2.00424 0.00000 -0.00001 0.00000 -0.00002 2.00422 A4 2.23520 0.00002 -0.00006 0.00001 -0.00006 2.23515 A5 2.03321 0.00008 0.00000 0.00001 0.00001 2.03322 A6 2.01140 -0.00002 0.00007 -0.00002 0.00005 2.01146 A7 1.90781 0.00001 0.00000 -0.00001 -0.00001 1.90780 A8 1.94221 -0.00025 0.00011 -0.00001 0.00011 1.94232 A9 1.93396 0.00030 0.00002 0.00001 0.00002 1.93398 A10 1.90006 -0.00078 -0.00003 0.00007 0.00004 1.90010 A11 1.81432 0.00080 0.00001 0.00000 0.00001 1.81432 A12 1.96046 -0.00004 -0.00012 -0.00006 -0.00017 1.96029 A13 1.93497 0.00000 0.00001 0.00001 0.00003 1.93500 A14 1.94604 0.00000 0.00000 -0.00002 -0.00002 1.94602 A15 1.94084 0.00000 -0.00003 0.00005 0.00002 1.94085 A16 1.88835 0.00000 -0.00001 -0.00002 -0.00003 1.88831 A17 1.87033 0.00000 0.00001 -0.00002 -0.00001 1.87031 A18 1.88041 0.00000 0.00002 0.00000 0.00002 1.88043 A19 1.92879 -0.00001 -0.00010 -0.00006 -0.00016 1.92864 A20 1.90272 0.00000 0.00003 0.00001 0.00004 1.90276 A21 1.89785 0.00000 0.00001 -0.00002 -0.00001 1.89784 A22 1.91253 0.00000 0.00002 0.00002 0.00004 1.91257 A23 1.91506 0.00001 0.00005 0.00002 0.00007 1.91513 A24 1.90664 0.00000 0.00001 0.00002 0.00003 1.90667 A25 1.93982 0.00001 0.00007 0.00006 0.00013 1.93995 A26 1.93277 -0.00001 -0.00004 -0.00004 -0.00009 1.93269 A27 1.96113 0.00000 -0.00002 -0.00002 -0.00004 1.96109 A28 1.87282 0.00000 -0.00001 0.00001 0.00000 1.87282 A29 1.87886 0.00000 0.00000 0.00000 0.00000 1.87886 A30 1.87467 0.00000 0.00000 0.00000 0.00000 1.87467 A31 1.93927 0.00001 0.00008 0.00004 0.00012 1.93938 A32 1.94957 0.00000 -0.00001 0.00001 0.00000 1.94957 A33 1.93539 -0.00001 -0.00006 -0.00004 -0.00010 1.93529 A34 1.87655 0.00000 0.00001 0.00001 0.00002 1.87657 A35 1.88640 0.00000 -0.00001 0.00000 -0.00001 1.88639 A36 1.87372 0.00000 -0.00002 -0.00002 -0.00003 1.87368 A37 2.10375 -0.00001 -0.00003 -0.00001 -0.00004 2.10371 A38 2.13374 0.00000 0.00002 0.00000 0.00003 2.13377 A39 2.04566 0.00000 0.00001 0.00000 0.00001 2.04567 A40 2.12293 0.00000 -0.00001 0.00000 -0.00001 2.12293 A41 2.09170 0.00000 -0.00001 0.00000 0.00000 2.09170 A42 2.06854 0.00000 0.00001 0.00000 0.00001 2.06855 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 A47 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A48 2.09829 0.00000 0.00000 0.00000 -0.00001 2.09828 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09559 A51 2.09247 0.00000 0.00001 0.00000 0.00001 2.09248 A52 2.12150 0.00000 0.00000 0.00000 -0.00001 2.12149 A53 2.09076 0.00000 0.00000 0.00000 -0.00001 2.09075 A54 2.07093 0.00000 0.00001 0.00000 0.00001 2.07094 A55 1.93143 0.00000 -0.00003 -0.00002 -0.00005 1.93138 A56 1.93930 0.00000 0.00002 0.00001 0.00003 1.93933 A57 1.96862 0.00000 0.00001 -0.00001 0.00000 1.96863 A58 1.85761 0.00000 0.00001 -0.00001 0.00000 1.85761 A59 1.88016 0.00000 -0.00002 0.00002 0.00001 1.88017 A60 1.88207 0.00000 0.00001 0.00000 0.00000 1.88207 D1 -0.05581 0.00058 0.00018 -0.00003 0.00015 -0.05566 D2 -3.10441 -0.00058 0.00013 -0.00006 0.00007 -3.10434 D3 3.09935 0.00058 0.00000 0.00009 0.00008 3.09943 D4 0.05075 -0.00058 -0.00005 0.00005 0.00000 0.05076 D5 2.15962 0.00000 0.00024 0.00022 0.00046 2.16008 D6 -2.06379 0.00000 0.00024 0.00021 0.00045 -2.06334 D7 0.05198 0.00000 0.00027 0.00021 0.00048 0.05246 D8 -0.99525 0.00000 0.00041 0.00011 0.00052 -0.99473 D9 1.06453 0.00000 0.00042 0.00010 0.00052 1.06504 D10 -3.10289 0.00000 0.00045 0.00010 0.00054 -3.10235 D11 0.34906 -0.00230 0.00000 0.00000 0.00000 0.34906 D12 -1.75014 -0.00119 -0.00004 -0.00007 -0.00011 -1.75025 D13 2.33844 -0.00116 0.00002 0.00000 0.00002 2.33846 D14 -2.88455 -0.00115 0.00004 0.00003 0.00008 -2.88447 D15 1.29944 -0.00003 0.00001 -0.00004 -0.00003 1.29941 D16 -0.89516 -0.00001 0.00006 0.00003 0.00010 -0.89507 D17 1.05472 -0.00027 0.00003 0.00003 0.00005 1.05477 D18 -3.12331 -0.00027 0.00002 0.00000 0.00002 -3.12329 D19 -1.02424 -0.00027 0.00003 0.00002 0.00005 -1.02419 D20 -1.04905 0.00038 -0.00003 0.00000 -0.00002 -1.04908 D21 1.05610 0.00038 -0.00003 -0.00003 -0.00006 1.05604 D22 -3.12801 0.00038 -0.00002 -0.00001 -0.00003 -3.12804 D23 -3.04865 -0.00011 0.00005 -0.00001 0.00004 -3.04861 D24 -0.94349 -0.00011 0.00004 -0.00004 0.00000 -0.94349 D25 1.15558 -0.00011 0.00005 -0.00002 0.00003 1.15561 D26 1.11420 -0.00025 0.00024 0.00002 0.00026 1.11445 D27 -0.98878 -0.00025 0.00026 0.00002 0.00029 -0.98849 D28 -3.06598 -0.00025 0.00023 0.00000 0.00024 -3.06574 D29 -3.12142 0.00036 0.00025 0.00001 0.00026 -3.12116 D30 1.05879 0.00036 0.00027 0.00002 0.00029 1.05907 D31 -1.01842 0.00036 0.00024 -0.00001 0.00024 -1.01818 D32 -1.07015 -0.00011 0.00016 0.00006 0.00023 -1.06992 D33 3.11006 -0.00011 0.00019 0.00007 0.00026 3.11031 D34 1.03286 -0.00011 0.00016 0.00005 0.00021 1.03306 D35 3.11399 0.00000 -0.00004 0.00001 -0.00003 3.11395 D36 -1.08921 0.00000 -0.00003 0.00003 -0.00001 -1.08922 D37 1.00724 0.00000 -0.00008 -0.00002 -0.00009 1.00714 D38 -1.07210 0.00000 -0.00006 0.00000 -0.00006 -1.07216 D39 1.00789 0.00000 -0.00005 0.00002 -0.00004 1.00785 D40 3.10434 0.00000 -0.00009 -0.00003 -0.00012 3.10421 D41 1.02130 0.00000 -0.00002 0.00005 0.00004 1.02133 D42 3.10128 0.00000 -0.00001 0.00007 0.00006 3.10135 D43 -1.08545 0.00000 -0.00005 0.00002 -0.00002 -1.08548 D44 3.10788 0.00000 0.00000 -0.00005 -0.00005 3.10782 D45 -1.07982 0.00000 0.00006 0.00000 0.00006 -1.07976 D46 1.00944 0.00000 0.00000 -0.00005 -0.00005 1.00939 D47 0.99493 0.00000 0.00009 0.00000 0.00010 0.99503 D48 3.09042 0.00001 0.00016 0.00005 0.00021 3.09063 D49 -1.10350 0.00000 0.00009 0.00001 0.00010 -1.10340 D50 -1.10360 0.00000 0.00002 -0.00005 -0.00003 -1.10362 D51 0.99189 0.00000 0.00009 0.00000 0.00008 0.99197 D52 3.08116 0.00000 0.00002 -0.00005 -0.00003 3.08113 D53 1.18333 0.00000 0.00012 0.00014 0.00027 1.18360 D54 -1.94911 0.00000 0.00007 0.00015 0.00022 -1.94889 D55 -2.98839 0.00000 0.00003 0.00008 0.00011 -2.98828 D56 0.16236 0.00000 -0.00002 0.00008 0.00006 0.16242 D57 -0.89141 0.00000 0.00009 0.00013 0.00021 -0.89120 D58 2.25933 0.00000 0.00003 0.00013 0.00017 2.25950 D59 -3.13205 0.00000 -0.00002 -0.00002 -0.00004 -3.13209 D60 0.01314 0.00000 -0.00005 0.00002 -0.00003 0.01310 D61 0.00084 0.00000 0.00003 -0.00003 0.00000 0.00084 D62 -3.13716 0.00000 0.00000 0.00001 0.00001 -3.13715 D63 3.13295 0.00000 0.00001 0.00003 0.00004 3.13299 D64 -0.01122 0.00000 0.00006 -0.00003 0.00004 -0.01119 D65 0.00022 0.00000 -0.00004 0.00004 0.00000 0.00022 D66 3.13923 0.00000 0.00001 -0.00002 -0.00001 3.13922 D67 -0.00118 0.00000 -0.00002 0.00001 -0.00001 -0.00118 D68 -3.14028 0.00000 -0.00003 0.00003 0.00000 -3.14028 D69 3.13687 0.00000 0.00001 -0.00002 -0.00001 3.13685 D70 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D71 0.00044 0.00000 0.00001 -0.00001 0.00000 0.00044 D72 -3.13992 0.00000 -0.00001 0.00002 0.00001 -3.13991 D73 3.13954 0.00000 0.00003 -0.00003 -0.00001 3.13953 D74 -0.00082 0.00000 0.00001 0.00000 0.00000 -0.00082 D75 0.00060 0.00000 -0.00002 0.00002 0.00000 0.00060 D76 -3.14005 0.00000 -0.00001 0.00003 0.00001 -3.14004 D77 3.14096 0.00000 0.00000 -0.00001 -0.00001 3.14095 D78 0.00031 0.00000 0.00001 -0.00001 0.00000 0.00031 D79 -0.00093 0.00000 0.00003 -0.00004 -0.00001 -0.00094 D80 -3.13998 0.00000 -0.00002 0.00002 0.00000 -3.13997 D81 3.13972 0.00000 0.00003 -0.00004 -0.00002 3.13970 D82 0.00068 0.00000 -0.00002 0.00002 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001949 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-7.763850D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083100 0.016577 -0.094031 2 6 0 0.035741 0.239837 1.227319 3 6 0 1.166849 0.167672 2.224660 4 1 0 2.125833 0.250895 1.693399 5 6 0 1.142153 -1.165695 3.005415 6 1 0 1.248339 -2.018989 2.324718 7 1 0 1.951032 -1.214025 3.743531 8 1 0 0.193120 -1.294639 3.540550 9 14 0 1.148343 1.696663 3.390241 10 6 0 -0.432685 1.715859 4.434836 11 1 0 -0.441318 2.568750 5.123812 12 1 0 -1.319225 1.803929 3.795662 13 1 0 -0.548610 0.804455 5.032695 14 6 0 1.236358 3.272047 2.343094 15 1 0 1.193457 4.168103 2.973246 16 1 0 2.164968 3.321316 1.761976 17 1 0 0.403160 3.315808 1.632293 18 6 0 2.664858 1.615417 4.525753 19 6 0 3.961839 1.775383 4.000094 20 6 0 5.094003 1.708704 4.812502 21 6 0 4.956406 1.479771 6.183266 22 6 0 3.683296 1.318570 6.730580 23 6 0 2.555395 1.385654 5.909264 24 1 0 1.573764 1.258329 6.359881 25 1 0 3.567225 1.141420 7.797076 26 1 0 5.836152 1.428713 6.819801 27 1 0 6.082430 1.837357 4.378084 28 1 0 4.096103 1.959357 2.935384 29 6 0 1.290111 -0.299557 -0.932541 30 1 0 1.147287 -1.242637 -1.477435 31 1 0 1.458390 0.476132 -1.692482 32 1 0 2.204852 -0.392381 -0.340399 33 1 0 -0.855383 0.078609 -0.646884 34 1 0 -0.952760 0.419240 1.656098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340915 0.000000 3 C 2.563917 1.509736 0.000000 4 H 2.724440 2.141457 1.099462 0.000000 5 C 3.482230 2.522160 1.545333 2.166965 0.000000 6 H 3.369222 2.788722 2.190465 2.514147 1.096693 7 H 4.441896 3.480428 2.197953 2.525784 1.096101 8 H 3.865433 2.780364 2.195009 3.088045 1.097114 9 Si 4.012179 2.835217 1.922689 2.434133 2.888117 10 C 4.864589 3.561773 3.136920 4.025868 3.581439 11 H 5.832194 4.564437 4.093465 4.871391 4.576141 12 H 4.504537 3.298288 3.365405 4.324333 3.937199 13 H 5.225239 3.891162 3.351619 4.313927 3.293939 14 C 4.227017 3.446844 3.107411 3.215685 4.487883 15 H 5.279796 4.451948 4.069955 4.225145 5.334141 16 H 4.324377 3.783514 3.340028 3.071436 4.767133 17 H 3.737320 3.124196 3.293157 3.516395 4.745044 18 C 5.528487 4.436681 3.104034 3.189780 3.516339 19 C 5.907612 5.045833 3.680879 3.319010 4.194038 20 C 7.214326 6.371587 4.949166 4.545771 5.210072 21 C 8.080502 7.093081 5.634972 5.448045 5.625456 22 C 7.825083 6.689859 5.287759 5.379481 5.148382 23 C 6.635222 5.438949 4.121632 4.386995 4.115699 24 H 6.739214 5.453992 4.295947 4.805804 4.161084 25 H 8.699079 7.513052 6.145064 6.334471 5.844978 26 H 9.104549 8.144572 6.671427 6.436903 6.581347 27 H 7.701105 7.002988 5.620323 5.037763 5.942128 28 H 5.390357 4.728718 3.506536 2.888483 4.300776 29 C 1.503302 2.555266 3.193966 2.810159 4.034797 30 H 2.152190 3.278560 3.961674 3.639008 4.483513 31 H 2.158161 3.256532 3.940070 3.458382 4.986566 32 H 2.174805 2.749996 2.823232 2.134568 3.594692 33 H 1.090984 2.081522 3.513278 3.793977 4.344851 34 H 2.073185 1.092324 2.208912 3.083418 2.953191 6 7 8 9 10 6 H 0.000000 7 H 1.776169 0.000000 8 H 1.765337 1.771427 0.000000 9 Si 3.866705 3.039938 3.143713 0.000000 10 C 4.607334 3.839821 3.202261 1.895045 0.000000 11 H 5.633579 4.683791 4.223151 2.508551 1.096443 12 H 4.834331 4.450319 3.457368 2.502952 1.096473 13 H 4.305113 3.461851 2.680085 2.524547 1.096143 14 C 5.291082 4.753612 4.834963 1.893700 3.095611 15 H 6.221230 5.489495 5.582478 2.506778 3.285435 16 H 5.447545 4.953952 5.325275 2.514810 4.058260 17 H 5.445534 5.231885 4.994175 2.503460 3.333574 18 C 4.478838 3.021119 3.943164 1.896261 3.100505 19 C 4.956534 3.611887 4.882567 2.879909 4.416377 20 C 5.905412 4.423042 5.886984 4.194187 5.539581 21 C 6.393706 4.716049 6.113117 4.727513 5.670543 22 C 6.039863 4.282200 5.402452 4.210322 4.729650 23 C 5.113606 3.437148 4.286622 2.902068 3.348372 24 H 5.208575 3.619413 4.046289 3.031811 2.817973 25 H 6.731428 4.958974 5.952897 5.057616 5.256798 26 H 7.289750 5.616196 7.072054 5.814571 6.713333 27 H 6.515839 5.175137 6.722711 5.033969 6.516495 28 H 4.930508 3.914688 5.117421 2.994193 4.776774 29 C 3.683468 4.810273 4.711913 4.763553 5.986540 30 H 3.881920 5.282548 5.108161 5.686278 6.797349 31 H 4.733672 5.713980 5.667554 5.236401 6.531241 32 H 3.265520 4.173489 4.463507 4.404314 5.848430 33 H 4.201902 5.368670 4.529875 4.788673 5.355664 34 H 3.352141 3.931532 2.793131 3.008936 3.110158 11 12 13 14 15 11 H 0.000000 12 H 1.766254 0.000000 13 H 1.769901 1.767214 0.000000 14 C 3.322892 3.285777 4.063135 0.000000 15 H 3.139324 3.546725 4.311641 1.096288 0.000000 16 H 4.319841 4.310215 4.939200 1.096560 1.768631 17 H 3.669052 3.151596 4.333069 1.096071 1.774579 18 C 3.303763 4.054811 3.352764 3.090151 3.330391 19 C 4.613022 5.285097 4.727908 3.523337 3.800456 20 C 5.610381 6.494038 5.718848 4.839777 4.964450 21 C 5.607472 6.722298 5.664368 5.638966 5.629489 22 C 4.599684 5.820184 4.588699 5.390140 5.332607 23 C 3.316163 4.433391 3.277348 4.244515 4.268149 24 H 2.702892 3.904137 2.543992 4.505938 4.481151 25 H 5.025140 6.350404 4.969451 6.302256 6.169678 26 H 6.601719 7.777251 6.659477 6.678091 6.622301 27 H 6.606840 7.424610 6.742855 5.448297 5.595356 28 H 5.074324 5.485437 5.225502 3.201891 3.647650 29 C 6.921304 5.795619 6.339068 4.846549 5.935023 30 H 7.786321 6.570449 7.031958 5.914960 7.006197 31 H 7.379011 6.292688 7.025941 4.914501 5.955657 32 H 6.754858 5.860879 6.155006 4.644044 5.727231 33 H 6.298665 4.788329 5.733984 4.849061 5.833270 34 H 4.111813 2.574761 3.422446 3.660971 4.516094 16 17 18 19 20 16 H 0.000000 17 H 1.766583 0.000000 18 C 3.286099 4.047063 0.000000 19 C 3.260035 4.543522 1.408569 0.000000 20 C 4.526088 5.890715 2.447789 1.395079 0.000000 21 C 5.543575 6.694359 2.831421 2.417186 1.396545 22 C 5.568064 6.382851 2.446753 2.782412 2.412742 23 C 4.593389 5.162373 1.406726 2.403103 2.784202 24 H 5.074068 5.287118 2.163799 3.396887 3.871602 25 H 6.568159 7.262494 3.426441 3.869716 3.400081 26 H 6.530018 7.745242 3.918498 3.403524 2.158340 27 H 4.938893 6.479143 3.427953 2.154907 1.087317 28 H 2.638390 4.144374 2.167032 1.088798 2.140608 29 C 4.597447 4.520611 5.945589 5.981170 7.176923 30 H 5.688508 5.568084 6.819806 6.858096 7.990637 31 H 4.530740 4.497933 6.435836 6.353010 7.553259 32 H 4.267682 4.570369 5.284154 5.160047 6.270098 33 H 5.043835 4.154279 6.442829 6.905004 8.237554 34 H 4.260691 3.198311 4.770002 5.611304 6.941826 21 22 23 24 25 21 C 0.000000 22 C 1.395116 0.000000 23 C 2.418427 1.396861 0.000000 24 H 3.394481 2.142703 1.087597 0.000000 25 H 2.156082 1.087322 2.155756 2.460302 0.000000 26 H 1.087077 2.157517 3.405040 4.290514 2.487094 27 H 2.157425 3.399886 3.871502 4.958918 4.301174 28 H 3.393945 3.870986 3.398070 4.310547 4.958305 29 C 8.200149 8.189573 7.158993 7.462365 9.136076 30 H 8.978153 8.964521 7.965802 8.237732 9.877064 31 H 8.675876 8.752593 7.734158 8.091087 9.743794 32 H 7.323538 7.423739 6.507117 6.929420 8.392086 33 H 9.076955 8.750091 7.504989 7.509144 9.591115 34 H 7.519191 6.931969 5.597369 5.404902 7.659206 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289295 2.458000 0.000000 29 C 9.151624 7.465619 5.285559 0.000000 30 H 9.897762 8.254036 6.198488 1.098503 0.000000 31 H 9.619313 7.751545 5.529433 1.098872 1.759886 32 H 8.232326 6.501648 4.454015 1.093618 1.770376 33 H 10.116858 8.745099 6.394300 2.197216 2.538936 34 H 8.589075 7.675557 5.431349 3.499742 4.122021 31 32 33 34 31 H 0.000000 32 H 1.771906 0.000000 33 H 2.569990 3.111400 0.000000 34 H 4.126726 3.822989 2.330072 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0194390 0.3315484 0.3092011 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7614449102 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000028 0.000049 -0.000001 Rot= 1.000000 -0.000004 -0.000006 -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) = -796.940154909 A.U. after 6 cycles NFock= 6 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 0.000584181 0.002828300 -0.000459133 2 6 -0.000872795 -0.005085631 0.000631741 3 6 0.000207905 0.005214802 0.000128419 4 1 0.000086398 -0.002958929 -0.000308289 5 6 -0.000003210 0.000006393 -0.000000336 6 1 -0.000004740 -0.000000691 0.000000884 7 1 -0.000004714 -0.000001197 0.000002069 8 1 -0.000005209 0.000002437 -0.000001003 9 14 0.000000441 0.000006532 0.000003136 10 6 0.000000772 0.000006931 -0.000001736 11 1 -0.000001389 0.000003787 -0.000003774 12 1 0.000000991 0.000005463 -0.000006227 13 1 -0.000002558 0.000004564 -0.000003662 14 6 0.000006414 0.000000409 -0.000000386 15 1 0.000005792 0.000000690 -0.000002471 16 1 0.000005583 -0.000001461 -0.000001307 17 1 0.000005904 0.000001395 -0.000003509 18 6 -0.000000694 -0.000003216 0.000000096 19 6 -0.000000048 -0.000003062 0.000002638 20 6 -0.000001127 -0.000005386 0.000003936 21 6 -0.000003537 -0.000004177 0.000004484 22 6 -0.000004055 -0.000002299 0.000002500 23 6 -0.000002947 0.000000829 0.000000962 24 1 -0.000004141 0.000001989 -0.000000446 25 1 -0.000006196 -0.000001190 0.000002327 26 1 -0.000004355 -0.000005601 0.000005409 27 1 -0.000000196 -0.000007445 0.000005526 28 1 0.000002275 -0.000004195 0.000002643 29 6 0.000002786 0.000000074 0.000000944 30 1 0.000001831 -0.000001275 -0.000000766 31 1 0.000006072 -0.000002298 -0.000000390 32 1 0.000002162 -0.000002150 0.000001660 33 1 0.000002943 0.000002524 -0.000003023 34 1 -0.000000541 0.000003082 -0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005214802 RMS 0.000838349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304170 RMS 0.000276340 Search for a local minimum. Step number 5 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 4 5 DE= -9.90D-09 DEPred=-7.76D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.62D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00108 0.00147 0.00167 0.00240 0.00298 Eigenvalues --- 0.00710 0.01157 0.01502 0.01957 0.01992 Eigenvalues --- 0.02074 0.02085 0.02137 0.02143 0.02145 Eigenvalues --- 0.02151 0.02208 0.02671 0.03245 0.03486 Eigenvalues --- 0.03599 0.04247 0.04636 0.05211 0.05342 Eigenvalues --- 0.05420 0.05492 0.05723 0.05812 0.05853 Eigenvalues --- 0.07160 0.07278 0.09407 0.11996 0.13405 Eigenvalues --- 0.14620 0.15919 0.15965 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16012 0.16019 0.16054 0.16097 0.16178 Eigenvalues --- 0.16265 0.16317 0.17013 0.17435 0.17622 Eigenvalues --- 0.19243 0.19831 0.19971 0.20062 0.22001 Eigenvalues --- 0.22009 0.22577 0.23450 0.24299 0.24708 Eigenvalues --- 0.28972 0.32225 0.32882 0.33830 0.33888 Eigenvalues --- 0.33957 0.34050 0.34067 0.34090 0.34096 Eigenvalues --- 0.34108 0.34127 0.34188 0.34491 0.34574 Eigenvalues --- 0.34609 0.34779 0.34953 0.35070 0.35123 Eigenvalues --- 0.35127 0.35150 0.35160 0.41328 0.41488 Eigenvalues --- 0.44830 0.45533 0.46276 0.46347 0.58372 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.25163535D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19408 -0.23824 0.03097 0.01319 Iteration 1 RMS(Cart)= 0.00005613 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53396 0.00000 0.00000 0.00000 0.00000 2.53396 R2 2.84083 0.00000 0.00000 0.00000 0.00000 2.84083 R3 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R4 2.85299 0.00000 -0.00001 -0.00001 -0.00002 2.85297 R5 2.06419 0.00000 0.00000 0.00000 0.00000 2.06420 R6 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 R7 2.92026 0.00000 0.00000 -0.00001 -0.00001 2.92025 R8 3.63336 0.00000 0.00002 0.00001 0.00003 3.63339 R9 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R10 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R11 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R12 3.58112 0.00000 0.00000 0.00000 0.00000 3.58111 R13 3.57857 0.00000 0.00000 0.00000 0.00000 3.57857 R14 3.58341 0.00000 0.00000 0.00000 0.00000 3.58341 R15 2.07198 0.00000 0.00000 0.00000 0.00000 2.07197 R16 2.07203 0.00000 0.00000 0.00000 0.00000 2.07204 R17 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R18 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R19 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R20 2.07127 0.00000 0.00000 0.00000 0.00000 2.07128 R21 2.66181 0.00000 0.00000 0.00000 0.00000 2.66181 R22 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R25 2.63909 0.00000 0.00000 0.00000 0.00000 2.63909 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 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 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R33 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R34 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A1 2.23066 0.00000 0.00001 -0.00001 0.00000 2.23066 A2 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 A3 2.00422 0.00000 -0.00001 0.00001 0.00000 2.00422 A4 2.23515 0.00003 0.00000 0.00001 0.00001 2.23516 A5 2.03322 0.00008 0.00000 -0.00001 -0.00001 2.03321 A6 2.01146 -0.00003 0.00000 -0.00001 -0.00001 2.01145 A7 1.90780 0.00002 0.00000 0.00002 0.00002 1.90782 A8 1.94232 -0.00026 0.00001 -0.00001 0.00000 1.94232 A9 1.93398 0.00029 0.00000 0.00001 0.00001 1.93399 A10 1.90010 -0.00078 0.00002 -0.00002 0.00000 1.90010 A11 1.81432 0.00080 -0.00001 0.00000 -0.00001 1.81432 A12 1.96029 -0.00003 -0.00003 -0.00001 -0.00003 1.96026 A13 1.93500 0.00000 0.00001 0.00000 0.00001 1.93500 A14 1.94602 0.00000 0.00000 0.00001 0.00001 1.94603 A15 1.94085 0.00000 0.00000 0.00000 0.00000 1.94085 A16 1.88831 0.00000 0.00000 0.00000 -0.00001 1.88831 A17 1.87031 0.00000 0.00000 -0.00001 -0.00001 1.87030 A18 1.88043 0.00000 0.00000 -0.00001 0.00000 1.88043 A19 1.92864 0.00000 -0.00003 -0.00001 -0.00003 1.92860 A20 1.90276 0.00000 0.00001 0.00000 0.00000 1.90276 A21 1.89784 0.00000 0.00000 -0.00002 -0.00002 1.89783 A22 1.91257 0.00000 0.00000 0.00001 0.00001 1.91258 A23 1.91513 0.00000 0.00001 0.00001 0.00002 1.91515 A24 1.90667 0.00000 0.00001 0.00001 0.00001 1.90669 A25 1.93995 0.00000 0.00002 0.00002 0.00004 1.93999 A26 1.93269 0.00000 -0.00002 -0.00001 -0.00003 1.93266 A27 1.96109 0.00000 -0.00001 -0.00001 -0.00001 1.96107 A28 1.87282 0.00000 0.00000 0.00000 0.00000 1.87283 A29 1.87886 0.00000 0.00000 0.00000 0.00000 1.87886 A30 1.87467 0.00000 0.00000 0.00000 0.00000 1.87467 A31 1.93938 0.00000 0.00002 -0.00001 0.00001 1.93940 A32 1.94957 0.00000 0.00000 0.00000 0.00001 1.94957 A33 1.93529 0.00000 -0.00002 0.00000 -0.00002 1.93528 A34 1.87657 0.00000 0.00000 0.00000 0.00001 1.87658 A35 1.88639 0.00000 0.00000 0.00000 0.00000 1.88639 A36 1.87368 0.00000 -0.00001 0.00000 -0.00001 1.87367 A37 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A38 2.13377 0.00000 0.00000 0.00000 0.00000 2.13377 A39 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A40 2.12293 0.00000 0.00000 0.00000 0.00000 2.12292 A41 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A42 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 A47 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A48 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A52 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A53 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A54 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A55 1.93138 0.00000 -0.00001 0.00000 0.00000 1.93138 A56 1.93933 0.00000 0.00001 0.00000 0.00001 1.93934 A57 1.96863 0.00000 0.00000 0.00000 0.00000 1.96862 A58 1.85761 0.00000 0.00000 0.00000 -0.00001 1.85760 A59 1.88017 0.00000 0.00000 0.00000 0.00001 1.88017 A60 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 D1 -0.05566 0.00058 -0.00002 -0.00003 -0.00005 -0.05571 D2 -3.10434 -0.00058 0.00002 0.00000 0.00001 -3.10432 D3 3.09943 0.00058 -0.00002 -0.00002 -0.00004 3.09940 D4 0.05076 -0.00058 0.00002 0.00001 0.00003 0.05078 D5 2.16008 0.00000 0.00002 0.00007 0.00009 2.16017 D6 -2.06334 0.00000 0.00002 0.00007 0.00009 -2.06325 D7 0.05246 0.00000 0.00002 0.00007 0.00009 0.05255 D8 -0.99473 0.00000 0.00002 0.00006 0.00008 -0.99465 D9 1.06504 0.00000 0.00002 0.00006 0.00008 1.06512 D10 -3.10235 0.00000 0.00002 0.00005 0.00008 -3.10227 D11 0.34906 -0.00230 0.00000 0.00000 0.00000 0.34906 D12 -1.75025 -0.00118 -0.00004 0.00002 -0.00002 -1.75027 D13 2.33846 -0.00117 -0.00001 0.00002 0.00001 2.33847 D14 -2.88447 -0.00115 -0.00004 -0.00003 -0.00006 -2.88453 D15 1.29941 -0.00002 -0.00008 -0.00001 -0.00008 1.29932 D16 -0.89507 -0.00001 -0.00005 -0.00001 -0.00005 -0.89512 D17 1.05477 -0.00027 0.00001 -0.00001 0.00001 1.05478 D18 -3.12329 -0.00027 0.00001 0.00000 0.00001 -3.12328 D19 -1.02419 -0.00027 0.00001 0.00000 0.00002 -1.02417 D20 -1.04908 0.00038 -0.00001 -0.00001 -0.00002 -1.04910 D21 1.05604 0.00038 -0.00001 0.00000 -0.00002 1.05602 D22 -3.12804 0.00038 -0.00001 0.00000 -0.00001 -3.12805 D23 -3.04861 -0.00011 0.00000 0.00000 0.00000 -3.04861 D24 -0.94349 -0.00011 0.00000 0.00001 0.00001 -0.94349 D25 1.15561 -0.00011 0.00000 0.00001 0.00001 1.15562 D26 1.11445 -0.00025 0.00000 -0.00001 -0.00001 1.11445 D27 -0.98849 -0.00025 0.00001 -0.00001 0.00000 -0.98850 D28 -3.06574 -0.00025 -0.00001 -0.00001 -0.00001 -3.06576 D29 -3.12116 0.00036 0.00000 0.00002 0.00002 -3.12115 D30 1.05907 0.00036 0.00000 0.00002 0.00002 1.05910 D31 -1.01818 0.00036 -0.00001 0.00002 0.00001 -1.01817 D32 -1.06992 -0.00011 0.00000 0.00000 0.00000 -1.06992 D33 3.11031 -0.00011 0.00001 0.00000 0.00001 3.11032 D34 1.03306 -0.00011 0.00000 0.00000 0.00000 1.03306 D35 3.11395 0.00000 0.00000 -0.00001 -0.00001 3.11395 D36 -1.08922 0.00000 0.00001 -0.00001 0.00000 -1.08922 D37 1.00714 0.00000 -0.00001 -0.00002 -0.00003 1.00711 D38 -1.07216 0.00000 0.00000 -0.00001 -0.00002 -1.07218 D39 1.00785 0.00000 0.00000 -0.00001 0.00000 1.00785 D40 3.10421 0.00000 -0.00001 -0.00003 -0.00004 3.10418 D41 1.02133 0.00000 0.00001 0.00001 0.00002 1.02135 D42 3.10135 0.00000 0.00002 0.00001 0.00003 3.10138 D43 -1.08548 0.00000 0.00000 -0.00001 0.00000 -1.08548 D44 3.10782 0.00000 -0.00002 0.00002 0.00000 3.10783 D45 -1.07976 0.00000 0.00000 0.00002 0.00002 -1.07974 D46 1.00939 0.00000 -0.00002 0.00002 0.00001 1.00940 D47 0.99503 0.00000 0.00001 0.00003 0.00003 0.99507 D48 3.09063 0.00000 0.00003 0.00003 0.00005 3.09068 D49 -1.10340 0.00000 0.00001 0.00003 0.00004 -1.10336 D50 -1.10362 0.00000 -0.00001 0.00000 -0.00001 -1.10363 D51 0.99197 0.00000 0.00001 0.00000 0.00001 0.99199 D52 3.08113 0.00000 -0.00001 0.00001 0.00000 3.08113 D53 1.18360 0.00000 0.00011 -0.00005 0.00005 1.18365 D54 -1.94889 0.00000 0.00010 -0.00004 0.00006 -1.94883 D55 -2.98828 0.00000 0.00008 -0.00006 0.00002 -2.98826 D56 0.16242 0.00000 0.00008 -0.00005 0.00002 0.16244 D57 -0.89120 0.00000 0.00009 -0.00004 0.00005 -0.89114 D58 2.25950 0.00000 0.00009 -0.00004 0.00005 2.25956 D59 -3.13209 0.00000 0.00000 0.00002 0.00002 -3.13207 D60 0.01310 0.00000 0.00000 0.00001 0.00001 0.01311 D61 0.00084 0.00000 0.00000 0.00001 0.00001 0.00086 D62 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13714 D63 3.13299 0.00000 0.00000 -0.00002 -0.00002 3.13297 D64 -0.01119 0.00000 0.00000 -0.00001 -0.00001 -0.01119 D65 0.00022 0.00000 0.00000 -0.00001 -0.00002 0.00020 D66 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D67 -0.00118 0.00000 0.00000 0.00000 -0.00001 -0.00119 D68 -3.14028 0.00000 0.00000 -0.00001 -0.00001 -3.14029 D69 3.13685 0.00000 0.00000 0.00001 0.00000 3.13686 D70 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D71 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D72 -3.13991 0.00000 0.00000 -0.00001 0.00000 -3.13991 D73 3.13953 0.00000 0.00000 0.00001 0.00000 3.13953 D74 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D75 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D76 -3.14004 0.00000 0.00000 -0.00001 0.00000 -3.14004 D77 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D78 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D79 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D80 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13998 D81 3.13970 0.00000 0.00000 0.00001 0.00001 3.13972 D82 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.545504D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3409 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5097 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5453 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9227 -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) 1.895 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8937 -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) 1.0961 -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) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -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) 1.3969 -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) 1.0985 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.8075 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3552 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.8333 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0645 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.4949 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.2479 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.3088 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.2865 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 110.8089 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.8675 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 103.9532 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 112.3162 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8671 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4985 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2027 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1924 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1609 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7407 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5027 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0199 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7384 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.582 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.729 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2443 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1508 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.735 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3621 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3049 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6506 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4108 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1186 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7019 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8842 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5195 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0821 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3541 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5339 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2559 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2083 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6347 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8456 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5194 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9646 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9613 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.074 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5983 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1789 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2227 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0414 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0684 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8902 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5527 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7911 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.656 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6602 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1156 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.7939 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.433 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7257 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8349 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.1892 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) -177.8655 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) 177.5845 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) 2.9082 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 123.7636 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.2205 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 3.0058 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -56.9936 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 61.0223 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -177.7514 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 19.9999 -DE/DX = -0.0023 ! ! D12 D(1,2,3,5) -100.2817 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) 133.984 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -165.2678 -DE/DX = -0.0011 ! ! D15 D(34,2,3,5) 74.4506 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -51.2837 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.434 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -178.9515 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -58.6818 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.1078 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 60.5067 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -179.2235 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.6726 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.0581 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.2116 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 63.8534 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -56.6365 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -175.6542 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -178.8296 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 60.6805 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -58.3372 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.3022 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.2079 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.1902 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.4164 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.4076 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.7051 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.4303 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.7457 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.8584 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.5181 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.694 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.1933 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.0652 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.8659 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.8339 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.0112 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.0802 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.22 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.233 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.836 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.5357 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.8152 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.6631 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -171.2158 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.3059 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.0618 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.4599 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4556 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.7508 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0483 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7453 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5073 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6409 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0125 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8643 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0677 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9247 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7285 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1285 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.025 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9037 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8818 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0469 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0345 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.911 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9633 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0178 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0538 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9073 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8918 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00778686 RMS(Int)= 0.00511663 Iteration 2 RMS(Cart)= 0.00013377 RMS(Int)= 0.00511648 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511648 Iteration 1 RMS(Cart)= 0.00470315 RMS(Int)= 0.00309541 Iteration 2 RMS(Cart)= 0.00284401 RMS(Int)= 0.00344537 Iteration 3 RMS(Cart)= 0.00172040 RMS(Int)= 0.00393434 Iteration 4 RMS(Cart)= 0.00104085 RMS(Int)= 0.00429842 Iteration 5 RMS(Cart)= 0.00062975 RMS(Int)= 0.00453740 Iteration 6 RMS(Cart)= 0.00038103 RMS(Int)= 0.00468772 Iteration 7 RMS(Cart)= 0.00023055 RMS(Int)= 0.00478055 Iteration 8 RMS(Cart)= 0.00013949 RMS(Int)= 0.00483737 Iteration 9 RMS(Cart)= 0.00008440 RMS(Int)= 0.00487198 Iteration 10 RMS(Cart)= 0.00005107 RMS(Int)= 0.00489300 Iteration 11 RMS(Cart)= 0.00003090 RMS(Int)= 0.00490575 Iteration 12 RMS(Cart)= 0.00001870 RMS(Int)= 0.00491347 Iteration 13 RMS(Cart)= 0.00001131 RMS(Int)= 0.00491815 Iteration 14 RMS(Cart)= 0.00000684 RMS(Int)= 0.00492098 Iteration 15 RMS(Cart)= 0.00000414 RMS(Int)= 0.00492269 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.00492373 Iteration 17 RMS(Cart)= 0.00000152 RMS(Int)= 0.00492436 Iteration 18 RMS(Cart)= 0.00000092 RMS(Int)= 0.00492474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083791 0.020072 -0.096378 2 6 0 0.044441 0.273164 1.219881 3 6 0 1.172544 0.177642 2.218673 4 1 0 2.131567 0.301980 1.695425 5 6 0 1.145218 -1.160989 2.990276 6 1 0 1.258283 -2.009461 2.304668 7 1 0 1.948824 -1.212480 3.733924 8 1 0 0.192616 -1.295647 3.517615 9 14 0 1.149441 1.700399 3.392336 10 6 0 -0.432097 1.709779 4.436294 11 1 0 -0.443374 2.558956 5.129806 12 1 0 -1.318570 1.798846 3.797165 13 1 0 -0.545826 0.794884 5.029225 14 6 0 1.233673 3.281542 2.353592 15 1 0 1.188105 4.174135 2.988455 16 1 0 2.162383 3.336374 1.773129 17 1 0 0.400653 3.326825 1.642677 18 6 0 2.665684 1.617169 4.528064 19 6 0 3.962453 1.783440 4.003835 20 6 0 5.094448 1.715450 4.816369 21 6 0 4.956888 1.478804 6.185829 22 6 0 3.683984 1.311251 6.731717 23 6 0 2.556254 1.379711 5.910280 24 1 0 1.574776 1.247334 6.359779 25 1 0 3.567939 1.128073 7.797198 26 1 0 5.836499 1.426696 6.822465 27 1 0 6.082710 1.849081 4.383077 28 1 0 4.096673 1.973476 2.940183 29 6 0 1.282535 -0.335370 -0.931084 30 1 0 1.121661 -1.287583 -1.454723 31 1 0 1.461897 0.420429 -1.708383 32 1 0 2.197376 -0.431099 -0.339558 33 1 0 -0.855217 0.086223 -0.647864 34 1 0 -0.943646 0.457539 1.647512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340948 0.000000 3 C 2.563137 1.509743 0.000000 4 H 2.735583 2.140810 1.099534 0.000000 5 C 3.471163 2.530376 1.545333 2.188562 0.000000 6 H 3.356108 2.803668 2.190472 2.544909 1.096698 7 H 4.434946 3.486291 2.197962 2.546068 1.096105 8 H 3.847585 2.786163 2.195015 3.103598 1.097119 9 Si 4.016246 2.824462 1.922708 2.408247 2.889500 10 C 4.864809 3.554752 3.136903 4.008321 3.580531 11 H 5.834109 4.555252 4.093475 4.849663 4.575938 12 H 4.504479 3.290577 3.365351 4.308291 3.934711 13 H 5.221931 3.889949 3.351564 4.304139 3.292777 14 C 4.238133 3.427815 3.107432 3.180753 4.488795 15 H 5.290741 4.433215 4.069983 4.189944 5.335297 16 H 4.337448 3.764972 3.340042 3.035545 4.768894 17 H 3.749577 3.103303 3.293166 3.485475 4.744563 18 C 5.531939 4.429598 3.104028 3.168414 3.520621 19 C 5.913140 5.038070 3.680894 3.297821 4.199259 20 C 7.219146 6.365334 4.949162 4.529553 5.215834 21 C 8.083384 7.088465 5.634945 5.434251 5.631065 22 C 7.826328 6.686122 5.287718 5.365898 5.153221 23 C 6.636387 5.434472 4.121600 4.371140 4.119781 24 H 6.738781 5.450640 4.295904 4.791650 4.163903 25 H 8.699167 7.510460 6.145013 6.322755 5.849434 26 H 9.107284 8.140486 6.671395 6.424799 6.587101 27 H 7.706998 6.996429 5.620328 5.022801 5.948046 28 H 5.398121 4.719225 3.506584 2.864431 4.305632 29 C 1.503350 2.555356 3.193157 2.832953 4.009685 30 H 2.152263 3.278695 3.955163 3.670157 4.446864 31 H 2.158245 3.256624 3.945179 3.471079 4.967752 32 H 2.174841 2.750085 2.822303 2.163999 3.567572 33 H 1.090985 2.081539 3.512436 3.802424 4.335129 34 H 2.070787 1.092327 2.209712 3.079518 2.964119 6 7 8 9 10 6 H 0.000000 7 H 1.776176 0.000000 8 H 1.765338 1.771432 0.000000 9 Si 3.867548 3.039828 3.147618 0.000000 10 C 4.608033 3.834280 3.204189 1.895046 0.000000 11 H 5.634490 4.679190 4.226299 2.508581 1.096443 12 H 4.834349 4.443866 3.455101 2.502930 1.096474 13 H 4.306086 3.454069 2.683390 2.524538 1.096145 14 C 5.291287 4.755312 4.836260 1.893700 3.095622 15 H 6.221684 5.490904 5.584758 2.506788 3.285474 16 H 5.447742 4.958064 5.327179 2.514816 4.058274 17 H 5.445155 5.232154 4.992587 2.503449 3.333558 18 C 4.480704 3.025137 3.952413 1.896259 3.100523 19 C 4.958407 3.619819 4.891713 2.879907 4.416391 20 C 5.907602 4.431637 5.897577 4.194183 5.539601 21 C 6.396177 4.722636 6.124967 4.727510 5.670571 22 C 6.042344 4.285646 5.414427 4.210322 4.729684 23 C 5.115824 3.438742 4.297577 2.902069 3.348405 24 H 5.210644 3.617417 4.056478 3.031813 2.818011 25 H 6.733983 4.960838 5.965070 5.057618 5.256838 26 H 7.292306 5.623020 7.084250 5.814569 6.713363 27 H 6.517916 5.184937 6.732871 5.033967 6.516513 28 H 4.931949 3.923467 5.124671 2.994193 4.776781 29 C 3.643249 4.793283 4.679849 4.780589 5.994277 30 H 3.830508 5.254702 5.058393 5.694101 6.789877 31 H 4.695785 5.702823 5.645090 5.268139 6.557949 32 H 3.219480 4.155188 4.432188 4.423628 5.857154 33 H 4.192400 5.361841 4.512065 4.790348 5.353843 34 H 3.371414 3.938078 2.803932 2.995016 3.099531 11 12 13 14 15 11 H 0.000000 12 H 1.766258 0.000000 13 H 1.769905 1.767214 0.000000 14 C 3.322948 3.285763 4.063139 0.000000 15 H 3.139412 3.546749 4.311681 1.096289 0.000000 16 H 4.319911 4.310192 4.939204 1.096561 1.768637 17 H 3.669070 3.151550 4.333042 1.096073 1.774580 18 C 3.303831 4.054813 3.352777 3.090165 3.330422 19 C 4.613084 5.285088 4.727922 3.523329 3.800450 20 C 5.610456 6.494038 5.718867 4.839782 4.964465 21 C 5.607561 6.722315 5.664392 5.638991 5.629540 22 C 4.599780 5.820215 4.588727 5.390180 5.332684 23 C 3.316252 4.433418 3.277374 4.244551 4.268219 24 H 2.702983 3.904179 2.544021 4.505983 4.481238 25 H 5.025241 6.350447 4.969483 6.302307 6.169774 26 H 6.601811 7.777271 6.659502 6.678119 6.622357 27 H 6.606913 7.424606 6.742873 5.448294 5.595355 28 H 5.074373 5.485415 5.225512 3.201858 3.647601 29 C 6.934715 5.803186 6.336061 4.886056 5.975562 30 H 7.784678 6.562248 7.011331 5.949178 7.041066 31 H 7.413783 6.319975 7.040350 4.973701 6.018767 32 H 6.769633 5.869157 6.152400 4.686735 5.770830 33 H 6.298055 4.786027 5.729508 4.856158 5.840292 34 H 4.097877 2.561382 3.421702 3.635143 4.489496 16 17 18 19 20 16 H 0.000000 17 H 1.766579 0.000000 18 C 3.286130 4.047067 0.000000 19 C 3.260047 4.543515 1.408570 0.000000 20 C 4.526114 5.890718 2.447789 1.395079 0.000000 21 C 5.543622 6.694377 2.831420 2.417188 1.396548 22 C 5.568123 6.382878 2.446754 2.782417 2.412746 23 C 4.593440 5.162394 1.406728 2.403107 2.784204 24 H 5.074123 5.287145 2.163801 3.396892 3.871606 25 H 6.568226 7.262531 3.426444 3.869722 3.400086 26 H 6.530068 7.745264 3.918497 3.403526 2.158342 27 H 4.938910 6.479143 3.427954 2.154907 1.087318 28 H 2.638368 4.144351 2.167037 1.088800 2.140608 29 C 4.644202 4.562197 5.960521 6.002062 7.195120 30 H 5.734380 5.604150 6.827542 6.877292 8.007985 31 H 4.595034 4.561028 6.463324 6.382790 7.579240 32 H 4.319551 4.612967 5.301741 5.185050 6.291603 33 H 5.052781 4.162366 6.444437 6.908603 8.240796 34 H 4.236849 3.168590 4.761259 5.601792 6.934159 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418427 1.396861 0.000000 24 H 3.394483 2.142704 1.087598 0.000000 25 H 2.156085 1.087323 2.155757 2.460304 0.000000 26 H 1.087077 2.157517 3.405040 4.290516 2.487096 27 H 2.157428 3.399891 3.871505 4.958923 4.301180 28 H 3.393948 3.870992 3.398077 4.310554 4.958313 29 C 8.212341 8.197368 7.167156 7.466394 9.140441 30 H 8.985538 8.963104 7.963403 8.227852 9.870041 31 H 8.697913 8.773056 7.756408 8.111211 9.761775 32 H 7.337800 7.432948 6.516770 6.934398 8.397396 33 H 9.078502 8.750043 7.504698 7.507337 9.590038 34 H 7.513694 6.927692 5.592038 5.401082 7.656543 26 27 28 29 30 26 H 0.000000 27 H 2.487899 0.000000 28 H 4.289298 2.457999 0.000000 29 C 9.163023 7.486910 5.313836 0.000000 30 H 9.904991 8.278320 6.228997 1.098539 0.000000 31 H 9.639765 7.778100 5.564455 1.098907 1.759946 32 H 8.245556 6.526739 4.488431 1.093619 1.770402 33 H 10.118386 8.749450 6.399767 2.197257 2.538978 34 H 8.584274 7.667424 5.419767 3.497678 4.115192 31 32 33 34 31 H 0.000000 32 H 1.771923 0.000000 33 H 2.570100 3.111430 0.000000 34 H 4.129170 3.821537 2.326897 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0199743 0.3312119 0.3088033 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7374994216 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002229 0.005491 -0.001259 Rot= 1.000000 -0.000201 0.000091 0.000049 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) = -796.939447224 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 0.000921764 0.003169888 -0.000822975 2 6 -0.001913868 -0.009155084 0.000816621 3 6 -0.000317636 0.010189496 0.001362659 4 1 0.000590151 -0.006382722 -0.000692457 5 6 0.001126803 0.000403579 -0.001659342 6 1 -0.000021555 -0.000152815 0.000053763 7 1 0.000005815 0.000046404 -0.000058410 8 1 0.000013302 0.000353681 -0.000222166 9 14 -0.000707018 -0.000271019 0.000986897 10 6 0.000036390 0.000263600 0.000152884 11 1 -0.000095255 -0.000001692 0.000049289 12 1 0.000003862 0.000011383 0.000002553 13 1 0.000025127 -0.000007477 -0.000017845 14 6 0.000040451 -0.000080976 -0.000110525 15 1 0.000024664 -0.000042082 0.000021362 16 1 0.000015216 0.000050303 -0.000030312 17 1 0.000020701 0.000021246 0.000004737 18 6 0.000021124 0.000081120 -0.000006767 19 6 0.000000125 -0.000020581 0.000050055 20 6 0.000016119 -0.000017198 -0.000001154 21 6 -0.000000083 -0.000001941 0.000000369 22 6 -0.000006547 -0.000009412 -0.000001978 23 6 0.000010225 -0.000009690 0.000007729 24 1 -0.000010053 0.000016148 0.000002510 25 1 -0.000004732 -0.000001354 0.000003940 26 1 -0.000002923 -0.000002840 0.000004930 27 1 0.000002852 -0.000007964 0.000007575 28 1 0.000015723 0.000012052 -0.000001427 29 6 0.000113246 0.000290004 0.000018557 30 1 -0.000080697 0.000036373 0.000033709 31 1 0.000026509 -0.000046517 -0.000029738 32 1 -0.000021158 0.000012816 0.000139908 33 1 0.000022310 0.000204547 -0.000065018 34 1 0.000129045 0.001048727 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189496 RMS 0.001579436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004101822 RMS 0.000556380 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 --- 0.00107 0.00147 0.00167 0.00240 0.00299 Eigenvalues --- 0.00710 0.01161 0.01502 0.01957 0.01992 Eigenvalues --- 0.02074 0.02085 0.02137 0.02143 0.02145 Eigenvalues --- 0.02151 0.02209 0.02672 0.03249 0.03476 Eigenvalues --- 0.03571 0.04259 0.04637 0.05238 0.05338 Eigenvalues --- 0.05421 0.05493 0.05725 0.05812 0.05853 Eigenvalues --- 0.07160 0.07277 0.09408 0.11997 0.13390 Eigenvalues --- 0.14615 0.15918 0.15963 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16012 0.16017 0.16028 0.16094 0.16177 Eigenvalues --- 0.16270 0.16313 0.16978 0.17456 0.17583 Eigenvalues --- 0.19242 0.19831 0.19971 0.20062 0.22001 Eigenvalues --- 0.22009 0.22578 0.23450 0.24304 0.24708 Eigenvalues --- 0.28974 0.32226 0.32882 0.33830 0.33888 Eigenvalues --- 0.33957 0.34050 0.34067 0.34090 0.34096 Eigenvalues --- 0.34108 0.34127 0.34188 0.34492 0.34574 Eigenvalues --- 0.34609 0.34779 0.34954 0.35070 0.35123 Eigenvalues --- 0.35127 0.35150 0.35161 0.41328 0.41488 Eigenvalues --- 0.44830 0.45533 0.46276 0.46347 0.58372 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.36710559D-04 EMin= 1.07461666D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03423333 RMS(Int)= 0.00035047 Iteration 2 RMS(Cart)= 0.00066058 RMS(Int)= 0.00005454 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005454 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53403 0.00004 0.00000 -0.00025 -0.00025 2.53378 R2 2.84092 -0.00014 0.00000 -0.00006 -0.00006 2.84085 R3 2.06166 0.00003 0.00000 0.00000 0.00000 2.06166 R4 2.85300 0.00027 0.00000 0.00339 0.00339 2.85639 R5 2.06420 0.00006 0.00000 -0.00021 -0.00021 2.06399 R6 2.07782 0.00012 0.00000 0.00020 0.00020 2.07802 R7 2.92026 -0.00152 0.00000 0.00021 0.00021 2.92047 R8 3.63339 0.00068 0.00000 -0.00191 -0.00191 3.63148 R9 2.07246 0.00008 0.00000 -0.00008 -0.00008 2.07238 R10 2.07134 -0.00004 0.00000 0.00024 0.00024 2.07158 R11 2.07325 -0.00016 0.00000 -0.00026 -0.00026 2.07299 R12 3.58112 0.00013 0.00000 0.00001 0.00001 3.58113 R13 3.57857 0.00002 0.00000 0.00045 0.00045 3.57903 R14 3.58341 0.00007 0.00000 -0.00017 -0.00017 3.58324 R15 2.07198 0.00003 0.00000 0.00004 0.00004 2.07202 R16 2.07204 -0.00001 0.00000 0.00003 0.00003 2.07207 R17 2.07141 0.00000 0.00000 -0.00008 -0.00008 2.07133 R18 2.07169 -0.00002 0.00000 0.00002 0.00002 2.07170 R19 2.07220 0.00003 0.00000 0.00000 0.00000 2.07220 R20 2.07128 -0.00002 0.00000 0.00009 0.00009 2.07137 R21 2.66181 0.00002 0.00000 -0.00001 -0.00001 2.66180 R22 2.65833 0.00001 0.00000 -0.00009 -0.00009 2.65824 R23 2.63632 0.00001 0.00000 -0.00003 -0.00003 2.63628 R24 2.05753 0.00001 0.00000 0.00003 0.00003 2.05756 R25 2.63909 -0.00001 0.00000 0.00004 0.00004 2.63913 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63639 0.00000 0.00000 -0.00005 -0.00005 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63969 0.00001 0.00000 0.00006 0.00006 2.63975 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05526 0.00000 0.00000 0.00003 0.00003 2.05529 R32 2.07594 -0.00004 0.00000 -0.00019 -0.00019 2.07575 R33 2.07663 -0.00001 0.00000 -0.00001 -0.00001 2.07663 R34 2.06664 0.00005 0.00000 -0.00001 -0.00001 2.06663 A1 2.23069 -0.00043 0.00000 -0.00198 -0.00198 2.22870 A2 2.04821 0.00023 0.00000 0.00112 0.00112 2.04933 A3 2.00421 0.00020 0.00000 0.00086 0.00086 2.00507 A4 2.23384 -0.00037 0.00000 -0.00390 -0.00403 2.22980 A5 2.02938 0.00049 0.00000 0.00287 0.00274 2.03212 A6 2.01263 0.00009 0.00000 0.00450 0.00437 2.01699 A7 1.90683 0.00024 0.00000 -0.00036 -0.00094 1.90589 A8 1.95187 -0.00080 0.00000 -0.00784 -0.00793 1.94394 A9 1.92276 0.00094 0.00000 0.01394 0.01388 1.93664 A10 1.92943 -0.00220 0.00000 -0.02876 -0.02880 1.90062 A11 1.78381 0.00204 0.00000 0.02731 0.02725 1.81106 A12 1.96172 0.00000 0.00000 -0.00163 -0.00153 1.96020 A13 1.93500 0.00032 0.00000 -0.00007 -0.00007 1.93493 A14 1.94602 -0.00002 0.00000 0.00018 0.00018 1.94620 A15 1.94086 -0.00059 0.00000 -0.00067 -0.00067 1.94019 A16 1.88831 -0.00006 0.00000 0.00027 0.00027 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0.00000 0.00000 0.00008 0.00008 2.07102 A55 1.93139 -0.00011 0.00000 0.00009 0.00009 1.93148 A56 1.93935 0.00013 0.00000 -0.00017 -0.00017 1.93918 A57 1.96862 -0.00018 0.00000 -0.00063 -0.00063 1.96798 A58 1.85761 0.00000 0.00000 0.00013 0.00013 1.85774 A59 1.88016 0.00012 0.00000 -0.00019 -0.00019 1.87997 A60 1.88206 0.00005 0.00000 0.00083 0.00083 1.88289 D1 -0.07774 0.00092 0.00000 0.01480 0.01479 -0.06294 D2 -3.08230 -0.00108 0.00000 -0.01794 -0.01793 -3.10023 D3 3.07737 0.00108 0.00000 0.01548 0.01548 3.09285 D4 0.07281 -0.00092 0.00000 -0.01726 -0.01725 0.05556 D5 2.16016 0.00006 0.00000 -0.00459 -0.00459 2.15557 D6 -2.06323 0.00007 0.00000 -0.00448 -0.00448 -2.06771 D7 0.05255 0.00011 0.00000 -0.00397 -0.00397 0.04858 D8 -0.99466 -0.00010 0.00000 -0.00525 -0.00525 -0.99991 D9 1.06513 -0.00009 0.00000 -0.00514 -0.00514 1.05999 D10 -3.10227 -0.00005 0.00000 -0.00464 -0.00464 -3.10691 D11 0.43633 -0.00410 0.00000 0.00000 0.00000 0.43633 D12 -1.70546 -0.00094 0.00000 0.04205 0.04204 -1.66342 D13 2.38273 -0.00107 0.00000 0.03943 0.03944 2.42217 D14 -2.84118 -0.00210 0.00000 0.03237 0.03238 -2.80880 D15 1.30022 0.00106 0.00000 0.07442 0.07442 1.37464 D16 -0.89478 0.00094 0.00000 0.07180 0.07182 -0.82296 D17 1.06522 -0.00087 0.00000 -0.01353 -0.01344 1.05178 D18 -3.11284 -0.00074 0.00000 -0.01311 -0.01302 -3.12586 D19 -1.01373 -0.00084 0.00000 -0.01299 -0.01291 -1.02663 D20 -1.06364 0.00093 0.00000 0.01268 0.01258 -1.05106 D21 1.04148 0.00105 0.00000 0.01310 0.01300 1.05449 D22 3.14059 0.00096 0.00000 0.01321 0.01312 -3.12948 D23 -3.04452 -0.00024 0.00000 -0.00237 -0.00236 -3.04688 D24 -0.93939 -0.00011 0.00000 -0.00195 -0.00194 -0.94134 D25 1.15971 -0.00021 0.00000 -0.00183 -0.00183 1.15789 D26 1.12362 -0.00069 0.00000 0.00395 0.00386 1.12749 D27 -0.97932 -0.00072 0.00000 0.00316 0.00307 -0.97625 D28 -3.05658 -0.00067 0.00000 0.00383 0.00374 -3.05284 D29 -3.13446 0.00104 0.00000 0.02343 0.02353 -3.11092 D30 1.04579 0.00101 0.00000 0.02264 0.02274 1.06853 D31 -1.03147 0.00105 0.00000 0.02331 0.02341 -1.00807 D32 -1.06579 -0.00036 0.00000 0.00477 0.00476 -1.06103 D33 3.11446 -0.00039 0.00000 0.00398 0.00396 3.11842 D34 1.03720 -0.00035 0.00000 0.00465 0.00463 1.04183 D35 3.11395 0.00003 0.00000 -0.00058 -0.00058 3.11337 D36 -1.08922 0.00006 0.00000 -0.00041 -0.00041 -1.08962 D37 1.00711 0.00002 0.00000 -0.00054 -0.00054 1.00657 D38 -1.07218 -0.00003 0.00000 0.00027 0.00027 -1.07190 D39 1.00785 0.00000 0.00000 0.00044 0.00044 1.00829 D40 3.10418 -0.00004 0.00000 0.00031 0.00031 3.10448 D41 1.02135 -0.00002 0.00000 0.00028 0.00028 1.02163 D42 3.10138 0.00000 0.00000 0.00045 0.00045 3.10183 D43 -1.08548 -0.00004 0.00000 0.00031 0.00031 -1.08517 D44 3.10783 0.00012 0.00000 0.00359 0.00359 3.11142 D45 -1.07974 0.00010 0.00000 0.00305 0.00305 -1.07668 D46 1.00940 0.00013 0.00000 0.00330 0.00330 1.01270 D47 0.99506 -0.00010 0.00000 0.00285 0.00285 0.99792 D48 3.09068 -0.00012 0.00000 0.00232 0.00232 3.09300 D49 -1.10336 -0.00009 0.00000 0.00256 0.00256 -1.10080 D50 -1.10363 0.00000 0.00000 0.00251 0.00251 -1.10112 D51 0.99199 -0.00001 0.00000 0.00197 0.00197 0.99396 D52 3.08113 0.00002 0.00000 0.00222 0.00222 3.08334 D53 1.18365 -0.00016 0.00000 -0.01639 -0.01639 1.16726 D54 -1.94883 -0.00015 0.00000 -0.01687 -0.01687 -1.96570 D55 -2.98826 0.00009 0.00000 -0.01653 -0.01653 -3.00479 D56 0.16244 0.00010 0.00000 -0.01701 -0.01701 0.14543 D57 -0.89114 0.00004 0.00000 -0.01615 -0.01615 -0.90730 D58 2.25956 0.00005 0.00000 -0.01663 -0.01663 2.24292 D59 -3.13207 0.00002 0.00000 -0.00021 -0.00021 -3.13229 D60 0.01311 0.00002 0.00000 -0.00089 -0.00089 0.01222 D61 0.00086 0.00001 0.00000 0.00024 0.00024 0.00110 D62 -3.13714 0.00000 0.00000 -0.00043 -0.00043 -3.13757 D63 3.13297 -0.00002 0.00000 0.00029 0.00029 3.13326 D64 -0.01119 -0.00002 0.00000 0.00082 0.00082 -0.01037 D65 0.00020 -0.00001 0.00000 -0.00017 -0.00017 0.00003 D66 3.13922 0.00000 0.00000 0.00036 0.00036 3.13958 D67 -0.00119 0.00000 0.00000 -0.00022 -0.00022 -0.00140 D68 -3.14029 0.00000 0.00000 -0.00055 -0.00055 -3.14083 D69 3.13686 0.00000 0.00000 0.00045 0.00045 3.13731 D70 -0.00224 0.00000 0.00000 0.00012 0.00012 -0.00212 D71 0.00044 0.00000 0.00000 0.00010 0.00010 0.00054 D72 -3.13991 0.00000 0.00000 -0.00034 -0.00034 -3.14025 D73 3.13953 0.00000 0.00000 0.00043 0.00043 3.13997 D74 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D75 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00057 D76 -3.14004 0.00000 0.00000 -0.00039 -0.00039 -3.14044 D77 3.14095 0.00000 0.00000 0.00041 0.00041 3.14136 D78 0.00031 0.00000 0.00000 0.00005 0.00005 0.00036 D79 -0.00093 0.00000 0.00000 0.00007 0.00007 -0.00086 D80 -3.13998 0.00000 0.00000 -0.00046 -0.00046 -3.14043 D81 3.13972 0.00000 0.00000 0.00043 0.00043 3.14014 D82 0.00067 0.00000 0.00000 -0.00010 -0.00010 0.00057 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.163709 0.001800 NO RMS Displacement 0.034233 0.001200 NO Predicted change in Energy=-1.722342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093774 0.012142 -0.109366 2 6 0 0.046998 0.297516 1.199896 3 6 0 1.170668 0.209640 2.207066 4 1 0 2.133172 0.308724 1.684591 5 6 0 1.147051 -1.139076 2.961257 6 1 0 1.260798 -1.978239 2.264463 7 1 0 1.951585 -1.198680 3.703480 8 1 0 0.195142 -1.282047 3.487369 9 14 0 1.142010 1.714331 3.402058 10 6 0 -0.436143 1.699336 4.451072 11 1 0 -0.450312 2.537949 5.157302 12 1 0 -1.325698 1.792650 3.816820 13 1 0 -0.541907 0.774836 5.030344 14 6 0 1.214777 3.311378 2.386600 15 1 0 1.169455 4.194193 3.035025 16 1 0 2.140552 3.377919 1.802683 17 1 0 0.378292 3.365310 1.680297 18 6 0 2.662616 1.622365 4.531113 19 6 0 3.957517 1.784006 4.000866 20 6 0 5.093126 1.709949 4.807776 21 6 0 4.961116 1.471950 6.177570 22 6 0 3.690178 1.309032 6.729345 23 6 0 2.558760 1.383469 5.913460 24 1 0 1.578887 1.254199 6.367374 25 1 0 3.578563 1.124482 7.795060 26 1 0 5.843581 1.414804 6.809812 27 1 0 6.079874 1.839593 4.369854 28 1 0 4.087252 1.974541 2.936731 29 6 0 1.293005 -0.395602 -0.919024 30 1 0 1.114830 -1.357725 -1.418166 31 1 0 1.500048 0.333797 -1.714448 32 1 0 2.197707 -0.497573 -0.313133 33 1 0 -0.836219 0.091087 -0.674281 34 1 0 -0.936469 0.536384 1.610594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340818 0.000000 3 C 2.562141 1.511538 0.000000 4 H 2.732287 2.141770 1.099642 0.000000 5 C 3.444332 2.525135 1.545444 2.167587 0.000000 6 H 3.310382 2.790282 2.190487 2.515450 1.096656 7 H 4.410822 3.483387 2.198283 2.526094 1.096231 8 H 3.823833 2.783792 2.194528 3.088125 1.096980 9 Si 4.040588 2.838298 1.921698 2.430603 2.887259 10 C 4.891322 3.573328 3.136335 4.023506 3.575281 11 H 5.866304 4.574704 4.092980 4.868630 4.571072 12 H 4.538727 3.311799 3.365868 4.325762 3.929567 13 H 5.234731 3.904738 3.350113 4.308987 3.285843 14 C 4.286194 3.443158 3.107243 3.217484 4.487913 15 H 5.341707 4.451033 4.069666 4.224843 5.333827 16 H 4.378777 3.772956 3.337992 3.071475 4.767870 17 H 3.811506 3.122803 3.295997 3.524535 4.745666 18 C 5.543087 4.437757 3.102079 3.179410 3.519509 19 C 5.912870 5.034605 3.669179 3.296941 4.186158 20 C 7.214871 6.362010 4.939665 4.525377 5.205582 21 C 8.083788 7.092608 5.632568 5.434815 5.631094 22 C 7.834796 6.698562 5.292221 5.373493 5.163257 23 C 6.650649 5.450315 4.128199 4.384009 4.131787 24 H 6.759914 5.474008 4.308818 4.809326 4.185199 25 H 8.709823 7.526753 6.153094 6.331860 5.865288 26 H 9.105097 8.143701 6.668869 6.423273 6.587191 27 H 7.696518 6.987290 5.606666 5.013048 5.932062 28 H 5.392364 4.706661 3.486222 2.856786 4.282522 29 C 1.503315 2.553971 3.186491 2.825026 3.953560 30 H 2.152219 3.276330 3.949944 3.666221 4.384996 31 H 2.158091 3.256696 3.937280 3.457592 4.914893 32 H 2.174366 2.747175 2.811826 2.155268 3.498147 33 H 1.090984 2.082120 3.513376 3.798543 4.320162 34 H 2.072316 1.092218 2.214175 3.078962 2.995416 6 7 8 9 10 6 H 0.000000 7 H 1.776420 0.000000 8 H 1.765164 1.771651 0.000000 9 Si 3.865658 3.038405 3.143583 0.000000 10 C 4.602762 3.828659 3.196230 1.895052 0.000000 11 H 5.629597 4.673875 4.218727 2.508927 1.096464 12 H 4.829014 4.438636 3.446049 2.503546 1.096491 13 H 4.298751 3.445698 2.674842 2.523794 1.096102 14 C 5.291228 4.755805 4.832277 1.893940 3.096169 15 H 6.221015 5.490140 5.580600 2.507026 3.287468 16 H 5.447535 4.959233 5.323351 2.514480 4.058443 17 H 5.447346 5.234360 4.989687 2.504687 3.334062 18 C 4.479637 3.024705 3.951384 1.896171 3.100748 19 C 4.943873 3.606746 4.880556 2.879324 4.417477 20 C 5.895584 4.421411 5.889462 4.193731 5.540773 21 C 6.395980 4.723417 6.126678 4.727344 5.671234 22 C 6.053364 4.297347 5.425807 4.210495 4.729629 23 C 5.128447 3.452560 4.310172 2.902377 3.347804 24 H 5.232946 3.640310 4.079427 3.032438 2.816150 25 H 6.751771 4.978471 5.982903 5.057982 5.256479 26 H 7.292108 5.623810 7.086360 5.814403 6.714130 27 H 6.498616 5.168939 6.719634 5.033371 6.518032 28 H 4.905635 3.901065 5.104614 2.993107 4.778082 29 C 3.555330 4.737743 4.626812 4.811068 6.018028 30 H 3.737393 5.191985 4.991576 5.716015 6.796992 31 H 4.608089 5.648567 5.601127 5.311563 6.605086 32 H 3.116757 4.084765 4.366862 4.450805 5.870368 33 H 4.161227 5.347909 4.502058 4.812988 5.386629 34 H 3.402772 3.966292 2.847721 2.986131 3.109839 11 12 13 14 15 11 H 0.000000 12 H 1.765974 0.000000 13 H 1.770049 1.767177 0.000000 14 C 3.323778 3.287260 4.063171 0.000000 15 H 3.141790 3.550268 4.313010 1.096299 0.000000 16 H 4.321064 4.310999 4.938564 1.096561 1.768615 17 H 3.668879 3.153025 4.333605 1.096121 1.774338 18 C 3.304652 4.055350 3.352089 3.089974 3.328980 19 C 4.618953 5.286427 4.724729 3.530063 3.809874 20 C 5.615822 6.495393 5.716429 4.844405 4.970846 21 C 5.608997 6.723096 5.664393 5.638262 5.626979 22 C 4.596217 5.820284 4.591570 5.384834 5.322236 23 C 3.310455 4.433096 3.280924 4.238144 4.256258 24 H 2.688854 3.902803 2.552490 4.495678 4.462707 25 H 5.018714 6.350167 4.974352 6.294556 6.155068 26 H 6.603434 7.778132 6.659619 6.677397 6.619780 27 H 6.614461 7.426341 6.739283 5.456062 5.606971 28 H 5.083094 5.487045 5.220307 3.215725 3.667432 29 C 6.968975 5.837317 6.334967 4.967392 6.059372 30 H 7.801457 6.579219 6.991128 6.023849 7.117421 31 H 7.475502 6.380283 7.060900 5.076018 6.129391 32 H 6.793531 5.892030 6.138180 4.771040 5.854924 33 H 6.335883 4.827514 5.752988 4.893450 5.883634 34 H 4.101433 2.568489 3.450685 3.595920 4.454603 16 17 18 19 20 16 H 0.000000 17 H 1.766550 0.000000 18 C 3.286160 4.047610 0.000000 19 C 3.267098 4.549332 1.408566 0.000000 20 C 4.531049 5.894999 2.447773 1.395061 0.000000 21 C 5.543278 6.694218 2.831351 2.417153 1.396570 22 C 5.563599 6.378853 2.446689 2.782385 2.412763 23 C 4.588161 5.157694 1.406678 2.403117 2.784266 24 H 5.065773 5.278912 2.163763 3.396901 3.871683 25 H 6.561588 7.256265 3.426398 3.869688 3.400079 26 H 6.529747 7.745050 3.918430 3.403487 2.158343 27 H 4.947229 6.486106 3.427950 2.154911 1.087315 28 H 2.654275 4.155629 2.166949 1.088815 2.140701 29 C 4.729217 4.662363 5.970931 6.004635 7.188220 30 H 5.818273 5.696491 6.831581 6.878754 7.999988 31 H 4.695437 4.687504 6.482206 6.388041 7.572543 32 H 4.415811 4.712313 5.308201 5.187786 6.283336 33 H 5.079348 4.211841 6.456220 6.906727 8.235945 34 H 4.192765 3.120301 4.760483 5.587582 6.924973 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418449 1.396896 0.000000 24 H 3.394542 2.142798 1.087612 0.000000 25 H 2.156029 1.087320 2.155804 2.460451 0.000000 26 H 1.087079 2.157500 3.405067 4.290590 2.487028 27 H 2.157457 3.399902 3.871565 4.958998 4.301160 28 H 3.394005 3.870980 3.398024 4.310464 4.958299 29 C 8.203928 8.194497 7.172871 7.476308 9.136175 30 H 8.971966 8.951310 7.959386 8.225092 9.854688 31 H 8.692429 8.777550 7.772237 8.134445 9.766071 32 H 7.324253 7.422115 6.514533 6.934034 8.383354 33 H 9.080954 8.762724 7.522929 7.534618 9.606661 34 H 7.517584 6.942944 5.607926 5.428557 7.679779 26 27 28 29 30 26 H 0.000000 27 H 2.487906 0.000000 28 H 4.289377 2.458169 0.000000 29 C 9.149876 7.475457 5.319046 0.000000 30 H 9.886740 8.268959 6.237340 1.098439 0.000000 31 H 9.627973 7.762793 5.569482 1.098903 1.759949 32 H 8.227146 6.516436 4.499260 1.093613 1.770193 33 H 10.118478 8.736871 6.389630 2.197808 2.541459 34 H 8.589097 7.651205 5.391170 3.498303 4.119328 31 32 33 34 31 H 0.000000 32 H 1.772452 0.000000 33 H 2.568851 3.111536 0.000000 34 H 4.127173 3.820060 2.330020 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0146658 0.3315826 0.3079173 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3807506930 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001634 0.006867 -0.000772 Rot= 1.000000 -0.000196 -0.000057 -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) = -796.939620101 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 0.000830762 0.002960320 -0.000563167 2 6 -0.001154671 -0.005710103 0.000890312 3 6 0.000250379 0.005794533 0.000125023 4 1 0.000139103 -0.003271307 -0.000481970 5 6 -0.000018994 0.000043501 -0.000050807 6 1 0.000007115 -0.000035051 0.000032899 7 1 -0.000011567 0.000005374 -0.000031175 8 1 -0.000017310 -0.000034919 0.000014414 9 14 -0.000036190 0.000021289 0.000052259 10 6 0.000010311 0.000030293 0.000002360 11 1 -0.000004021 -0.000004878 -0.000001203 12 1 -0.000001036 -0.000013764 -0.000011286 13 1 -0.000005739 0.000001737 -0.000001852 14 6 0.000006480 -0.000003076 0.000003184 15 1 0.000004030 -0.000003627 -0.000002006 16 1 0.000009067 0.000005674 0.000003698 17 1 -0.000004167 -0.000007136 0.000003548 18 6 -0.000004731 0.000002207 0.000010040 19 6 0.000004266 -0.000031554 0.000001648 20 6 -0.000001724 0.000001358 0.000003407 21 6 0.000002814 -0.000020988 -0.000004447 22 6 -0.000015741 0.000003335 0.000008242 23 6 -0.000005992 -0.000013939 0.000000716 24 1 -0.000004718 0.000010490 -0.000001412 25 1 -0.000010685 0.000005378 0.000004459 26 1 -0.000006442 0.000002703 0.000007195 27 1 0.000000936 0.000002826 0.000008202 28 1 0.000007913 0.000007162 0.000004817 29 6 -0.000000730 0.000087774 -0.000013713 30 1 -0.000023189 -0.000027624 -0.000031810 31 1 0.000005921 -0.000037432 0.000019069 32 1 0.000011067 0.000062476 0.000006931 33 1 0.000001838 0.000034903 -0.000017594 34 1 0.000035646 0.000132065 0.000010016 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794533 RMS 0.000934972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583239 RMS 0.000310585 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= -1.73D-04 DEPred=-1.72D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5154D-01 Trust test= 1.00D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00146 0.00168 0.00240 0.00302 Eigenvalues --- 0.00709 0.01138 0.01502 0.01933 0.01992 Eigenvalues --- 0.02074 0.02084 0.02137 0.02143 0.02145 Eigenvalues --- 0.02150 0.02208 0.02648 0.03250 0.03505 Eigenvalues --- 0.03629 0.04253 0.04643 0.05224 0.05344 Eigenvalues --- 0.05422 0.05500 0.05723 0.05809 0.05849 Eigenvalues --- 0.07164 0.07280 0.09399 0.11996 0.13406 Eigenvalues --- 0.14615 0.15919 0.15966 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16012 0.16019 0.16048 0.16095 0.16172 Eigenvalues --- 0.16260 0.16326 0.17025 0.17424 0.17645 Eigenvalues --- 0.19238 0.19830 0.19972 0.20060 0.22001 Eigenvalues --- 0.22009 0.22574 0.23451 0.24329 0.24738 Eigenvalues --- 0.28970 0.32229 0.32884 0.33830 0.33888 Eigenvalues --- 0.33956 0.34050 0.34067 0.34091 0.34096 Eigenvalues --- 0.34108 0.34127 0.34189 0.34492 0.34574 Eigenvalues --- 0.34608 0.34779 0.34953 0.35069 0.35123 Eigenvalues --- 0.35127 0.35149 0.35158 0.41328 0.41488 Eigenvalues --- 0.44830 0.45533 0.46276 0.46347 0.58373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.37826358D-06 EMin= 1.07386130D-03 Quartic linear search produced a step of 0.02796. Iteration 1 RMS(Cart)= 0.00760662 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53378 -0.00005 -0.00001 -0.00009 -0.00010 2.53368 R2 2.84085 -0.00003 0.00000 -0.00012 -0.00012 2.84074 R3 2.06166 0.00001 0.00000 0.00003 0.00003 2.06169 R4 2.85639 -0.00012 0.00009 -0.00026 -0.00016 2.85623 R5 2.06399 0.00000 -0.00001 -0.00001 -0.00001 2.06398 R6 2.07802 0.00005 0.00001 0.00014 0.00014 2.07816 R7 2.92047 0.00001 0.00001 0.00022 0.00022 2.92069 R8 3.63148 0.00005 -0.00005 0.00007 0.00001 3.63150 R9 2.07238 0.00001 0.00000 0.00001 0.00000 2.07238 R10 2.07158 -0.00003 0.00001 -0.00008 -0.00007 2.07150 R11 2.07299 0.00003 -0.00001 0.00009 0.00008 2.07307 R12 3.58113 0.00000 0.00000 -0.00006 -0.00006 3.58106 R13 3.57903 -0.00001 0.00001 0.00001 0.00002 3.57905 R14 3.58324 0.00000 0.00000 -0.00006 -0.00007 3.58318 R15 2.07202 0.00000 0.00000 -0.00001 0.00000 2.07201 R16 2.07207 0.00000 0.00000 -0.00001 -0.00001 2.07206 R17 2.07133 0.00000 0.00000 0.00000 0.00000 2.07134 R18 2.07170 0.00000 0.00000 0.00000 0.00000 2.07171 R19 2.07220 0.00000 0.00000 0.00001 0.00001 2.07221 R20 2.07137 0.00000 0.00000 0.00000 0.00001 2.07138 R21 2.66180 0.00001 0.00000 0.00005 0.00005 2.66185 R22 2.65824 0.00000 0.00000 -0.00004 -0.00004 2.65819 R23 2.63628 0.00000 0.00000 -0.00001 -0.00001 2.63627 R24 2.05756 0.00000 0.00000 0.00003 0.00003 2.05759 R25 2.63913 0.00000 0.00000 0.00002 0.00002 2.63916 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63634 0.00001 0.00000 0.00000 0.00000 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63975 -0.00001 0.00000 -0.00001 -0.00001 2.63974 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05529 0.00000 0.00000 -0.00002 -0.00002 2.05527 R32 2.07575 0.00004 -0.00001 0.00025 0.00024 2.07599 R33 2.07663 -0.00004 0.00000 -0.00022 -0.00022 2.07641 R34 2.06663 0.00000 0.00000 -0.00002 -0.00002 2.06661 A1 2.22870 0.00003 -0.00006 0.00027 0.00022 2.22892 A2 2.04933 -0.00001 0.00003 -0.00012 -0.00009 2.04924 A3 2.00507 -0.00002 0.00002 -0.00017 -0.00015 2.00493 A4 2.22980 0.00011 -0.00011 0.00052 0.00041 2.23021 A5 2.03212 0.00011 0.00008 0.00000 0.00007 2.03219 A6 2.01699 -0.00010 0.00012 -0.00039 -0.00027 2.01673 A7 1.90589 0.00002 -0.00003 -0.00019 -0.00024 1.90565 A8 1.94394 -0.00031 -0.00022 -0.00050 -0.00073 1.94321 A9 1.93664 0.00033 0.00039 -0.00038 0.00001 1.93665 A10 1.90062 -0.00086 -0.00081 0.00044 -0.00037 1.90025 A11 1.81106 0.00091 0.00076 0.00061 0.00137 1.81243 A12 1.96020 -0.00004 -0.00004 0.00011 0.00007 1.96027 A13 1.93493 0.00006 0.00000 0.00038 0.00037 1.93530 A14 1.94620 -0.00004 0.00000 -0.00037 -0.00037 1.94584 A15 1.94019 0.00004 -0.00002 0.00039 0.00037 1.94056 A16 1.88859 -0.00003 0.00001 -0.00016 -0.00015 1.88843 A17 1.87026 -0.00004 0.00000 -0.00011 -0.00011 1.87014 A18 1.88078 0.00000 0.00001 -0.00014 -0.00013 1.88065 A19 1.92884 0.00001 0.00001 -0.00012 -0.00011 1.92873 A20 1.90316 -0.00002 0.00001 -0.00050 -0.00049 1.90267 A21 1.89688 0.00001 -0.00003 0.00067 0.00064 1.89752 A22 1.91289 0.00000 0.00001 0.00005 0.00006 1.91296 A23 1.91542 -0.00002 0.00001 -0.00018 -0.00017 1.91525 A24 1.90640 0.00002 -0.00001 0.00007 0.00006 1.90646 A25 1.94041 0.00001 0.00001 0.00010 0.00011 1.94052 A26 1.93343 -0.00001 0.00002 -0.00009 -0.00006 1.93337 A27 1.96013 0.00000 -0.00003 0.00003 0.00001 1.96014 A28 1.87234 0.00001 -0.00001 0.00000 -0.00002 1.87233 A29 1.87911 -0.00001 0.00001 -0.00001 0.00000 1.87911 A30 1.87464 0.00000 0.00000 -0.00004 -0.00004 1.87461 A31 1.93941 0.00000 0.00000 0.00014 0.00014 1.93955 A32 1.94885 0.00001 -0.00002 -0.00014 -0.00016 1.94869 A33 1.93655 -0.00002 0.00004 -0.00014 -0.00011 1.93644 A34 1.87653 0.00000 0.00000 -0.00009 -0.00009 1.87644 A35 1.88594 0.00001 -0.00001 0.00004 0.00002 1.88596 A36 1.87357 0.00001 0.00000 0.00021 0.00021 1.87378 A37 2.10309 0.00005 -0.00002 0.00007 0.00005 2.10313 A38 2.13432 -0.00005 0.00002 -0.00008 -0.00006 2.13426 A39 2.04575 0.00000 0.00000 0.00002 0.00002 2.04577 A40 2.12293 -0.00001 0.00000 -0.00003 -0.00003 2.12290 A41 2.09155 0.00001 0.00000 0.00007 0.00006 2.09161 A42 2.06871 0.00000 0.00000 -0.00004 -0.00004 2.06867 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09376 0.00000 0.00000 0.00002 0.00002 2.09378 A45 2.09571 0.00000 0.00000 -0.00002 -0.00002 2.09569 A46 2.08741 0.00000 0.00000 0.00002 0.00002 2.08743 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A49 2.09514 0.00000 0.00000 -0.00002 -0.00002 2.09512 A50 2.09554 0.00001 0.00000 0.00005 0.00004 2.09558 A51 2.09251 0.00000 0.00000 -0.00003 -0.00003 2.09248 A52 2.12142 0.00001 0.00000 0.00001 0.00001 2.12143 A53 2.09074 -0.00001 0.00000 -0.00003 -0.00003 2.09071 A54 2.07102 0.00000 0.00000 0.00002 0.00002 2.07104 A55 1.93148 -0.00001 0.00000 0.00027 0.00027 1.93175 A56 1.93918 0.00002 0.00000 -0.00038 -0.00038 1.93880 A57 1.96798 -0.00002 -0.00002 0.00000 -0.00002 1.96796 A58 1.85774 -0.00001 0.00000 -0.00011 -0.00010 1.85764 A59 1.87997 0.00004 -0.00001 0.00034 0.00033 1.88030 A60 1.88289 -0.00002 0.00002 -0.00011 -0.00009 1.88280 D1 -0.06294 0.00061 0.00041 -0.00130 -0.00089 -0.06383 D2 -3.10023 -0.00073 -0.00050 -0.00296 -0.00346 -3.10369 D3 3.09285 0.00065 0.00043 0.00018 0.00061 3.09346 D4 0.05556 -0.00069 -0.00048 -0.00148 -0.00197 0.05359 D5 2.15557 0.00002 -0.00013 -0.00971 -0.00983 2.14574 D6 -2.06771 0.00001 -0.00013 -0.00990 -0.01003 -2.07774 D7 0.04858 -0.00001 -0.00011 -0.01033 -0.01044 0.03814 D8 -0.99991 -0.00002 -0.00015 -0.01115 -0.01129 -1.01121 D9 1.05999 -0.00003 -0.00014 -0.01135 -0.01149 1.04850 D10 -3.10691 -0.00005 -0.00013 -0.01177 -0.01190 -3.11880 D11 0.43633 -0.00258 0.00000 0.00000 0.00000 0.43633 D12 -1.66342 -0.00133 0.00118 -0.00010 0.00108 -1.66234 D13 2.42217 -0.00129 0.00110 0.00042 0.00153 2.42369 D14 -2.80880 -0.00125 0.00091 0.00167 0.00257 -2.80623 D15 1.37464 0.00001 0.00208 0.00157 0.00365 1.37829 D16 -0.82296 0.00005 0.00201 0.00209 0.00410 -0.81886 D17 1.05178 -0.00029 -0.00038 0.00032 -0.00006 1.05173 D18 -3.12586 -0.00030 -0.00036 0.00012 -0.00024 -3.12610 D19 -1.02663 -0.00031 -0.00036 -0.00004 -0.00040 -1.02703 D20 -1.05106 0.00045 0.00035 0.00059 0.00094 -1.05012 D21 1.05449 0.00043 0.00036 0.00039 0.00075 1.05524 D22 -3.12948 0.00043 0.00037 0.00023 0.00059 -3.12888 D23 -3.04688 -0.00012 -0.00007 -0.00049 -0.00055 -3.04744 D24 -0.94134 -0.00014 -0.00005 -0.00069 -0.00074 -0.94208 D25 1.15789 -0.00014 -0.00005 -0.00085 -0.00090 1.15699 D26 1.12749 -0.00030 0.00011 -0.00605 -0.00595 1.12154 D27 -0.97625 -0.00030 0.00009 -0.00573 -0.00565 -0.98190 D28 -3.05284 -0.00032 0.00010 -0.00592 -0.00581 -3.05866 D29 -3.11092 0.00038 0.00066 -0.00612 -0.00545 -3.11638 D30 1.06853 0.00039 0.00064 -0.00579 -0.00515 1.06337 D31 -1.00807 0.00037 0.00065 -0.00598 -0.00532 -1.01339 D32 -1.06103 -0.00012 0.00013 -0.00518 -0.00505 -1.06608 D33 3.11842 -0.00012 0.00011 -0.00486 -0.00475 3.11367 D34 1.04183 -0.00013 0.00013 -0.00504 -0.00491 1.03691 D35 3.11337 0.00001 -0.00002 0.00164 0.00163 3.11499 D36 -1.08962 0.00001 -0.00001 0.00165 0.00163 -1.08799 D37 1.00657 0.00001 -0.00002 0.00156 0.00155 1.00812 D38 -1.07190 -0.00001 0.00001 0.00099 0.00099 -1.07091 D39 1.00829 0.00000 0.00001 0.00099 0.00100 1.00929 D40 3.10448 -0.00001 0.00001 0.00091 0.00091 3.10540 D41 1.02163 0.00000 0.00001 0.00100 0.00100 1.02263 D42 3.10183 0.00001 0.00001 0.00100 0.00101 3.10284 D43 -1.08517 0.00000 0.00001 0.00092 0.00093 -1.08424 D44 3.11142 -0.00001 0.00010 -0.00262 -0.00252 3.10890 D45 -1.07668 -0.00001 0.00009 -0.00273 -0.00265 -1.07933 D46 1.01270 0.00000 0.00009 -0.00266 -0.00257 1.01013 D47 0.99792 -0.00001 0.00008 -0.00219 -0.00212 0.99580 D48 3.09300 -0.00001 0.00006 -0.00231 -0.00225 3.09075 D49 -1.10080 0.00000 0.00007 -0.00224 -0.00217 -1.10297 D50 -1.10112 0.00001 0.00007 -0.00206 -0.00199 -1.10311 D51 0.99396 0.00001 0.00006 -0.00217 -0.00212 0.99184 D52 3.08334 0.00001 0.00006 -0.00210 -0.00204 3.08131 D53 1.16726 -0.00001 -0.00046 -0.00562 -0.00607 1.16119 D54 -1.96570 -0.00002 -0.00047 -0.00640 -0.00687 -1.97257 D55 -3.00479 -0.00001 -0.00046 -0.00545 -0.00591 -3.01070 D56 0.14543 -0.00001 -0.00048 -0.00623 -0.00671 0.13873 D57 -0.90730 -0.00001 -0.00045 -0.00545 -0.00590 -0.91320 D58 2.24292 -0.00001 -0.00046 -0.00623 -0.00669 2.23623 D59 -3.13229 0.00000 -0.00001 -0.00090 -0.00091 -3.13320 D60 0.01222 0.00000 -0.00002 -0.00055 -0.00058 0.01165 D61 0.00110 0.00000 0.00001 -0.00016 -0.00016 0.00095 D62 -3.13757 0.00000 -0.00001 0.00019 0.00018 -3.13739 D63 3.13326 0.00001 0.00001 0.00096 0.00097 3.13423 D64 -0.01037 0.00000 0.00002 0.00065 0.00067 -0.00970 D65 0.00003 0.00000 0.00000 0.00020 0.00020 0.00023 D66 3.13958 -0.00001 0.00001 -0.00011 -0.00010 3.13948 D67 -0.00140 0.00000 -0.00001 0.00013 0.00013 -0.00128 D68 -3.14083 0.00001 -0.00002 0.00027 0.00025 -3.14058 D69 3.13731 -0.00001 0.00001 -0.00022 -0.00020 3.13711 D70 -0.00212 0.00000 0.00000 -0.00008 -0.00008 -0.00220 D71 0.00054 0.00000 0.00000 -0.00014 -0.00013 0.00041 D72 -3.14025 0.00001 -0.00001 0.00027 0.00026 -3.13999 D73 3.13997 -0.00001 0.00001 -0.00027 -0.00026 3.13971 D74 -0.00082 0.00000 0.00000 0.00014 0.00014 -0.00069 D75 0.00057 0.00000 0.00000 0.00017 0.00017 0.00074 D76 -3.14044 0.00001 -0.00001 0.00034 0.00033 -3.14011 D77 3.14136 0.00000 0.00001 -0.00023 -0.00022 3.14114 D78 0.00036 0.00000 0.00000 -0.00006 -0.00006 0.00029 D79 -0.00086 -0.00001 0.00000 -0.00021 -0.00021 -0.00107 D80 -3.14043 0.00001 -0.00001 0.00010 0.00008 -3.14035 D81 3.14014 -0.00001 0.00001 -0.00038 -0.00037 3.13978 D82 0.00057 0.00000 0.00000 -0.00007 -0.00007 0.00050 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.037603 0.001800 NO RMS Displacement 0.007605 0.001200 NO Predicted change in Energy=-1.800169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088441 0.010578 -0.107826 2 6 0 0.046163 0.295727 1.201583 3 6 0 1.173579 0.210689 2.204675 4 1 0 2.133898 0.312198 1.678500 5 6 0 1.156042 -1.139102 2.957348 6 1 0 1.269733 -1.977377 2.259474 7 1 0 1.963367 -1.197153 3.696602 8 1 0 0.206476 -1.285470 3.486837 9 14 0 1.143820 1.713943 3.401459 10 6 0 -0.435587 1.697806 4.448505 11 1 0 -0.451396 2.536432 5.154680 12 1 0 -1.324386 1.790359 3.813090 13 1 0 -0.541388 0.773244 5.027672 14 6 0 1.217565 3.311730 2.387215 15 1 0 1.169114 4.194168 3.035927 16 1 0 2.145138 3.379762 1.806323 17 1 0 0.383147 3.364872 1.678405 18 6 0 2.662842 1.621475 4.532545 19 6 0 3.958904 1.776712 4.003152 20 6 0 5.093250 1.703182 4.811874 21 6 0 4.958782 1.472045 6.182616 22 6 0 3.686669 1.315576 6.733546 23 6 0 2.556530 1.389383 5.915841 24 1 0 1.575691 1.265311 6.369094 25 1 0 3.573099 1.136697 7.800023 26 1 0 5.840249 1.415574 6.816308 27 1 0 6.080937 1.828009 4.374666 28 1 0 4.090590 1.962031 2.938322 29 6 0 1.285398 -0.393193 -0.922708 30 1 0 1.112260 -1.360749 -1.413326 31 1 0 1.480149 0.331788 -1.725086 32 1 0 2.195255 -0.482138 -0.322527 33 1 0 -0.843908 0.087907 -0.669095 34 1 0 -0.935837 0.534626 1.615745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340765 0.000000 3 C 2.562270 1.511453 0.000000 4 H 2.732367 2.141578 1.099716 0.000000 5 C 3.443375 2.524535 1.545562 2.167470 0.000000 6 H 3.309309 2.789849 2.190863 2.515247 1.096657 7 H 4.409947 3.482740 2.198097 2.525858 1.096193 8 H 3.822993 2.783571 2.194930 3.088297 1.097022 9 Si 4.041085 2.838247 1.921706 2.431817 2.887430 10 C 4.886870 3.569371 3.136193 4.024312 3.578391 11 H 5.862196 4.571138 4.092940 4.869784 4.574023 12 H 4.531808 3.306402 3.364846 4.324484 3.932755 13 H 5.229884 3.900281 3.350655 4.311226 3.290073 14 C 4.289261 3.445893 3.106721 3.215453 4.487622 15 H 5.343545 4.452380 4.069289 4.224110 5.333866 16 H 4.386954 3.779243 3.338508 3.070246 4.766897 17 H 3.811661 3.124191 3.294027 3.519083 4.745403 18 C 5.545770 4.438459 3.102773 3.184267 3.517453 19 C 5.916068 5.035042 3.666740 3.298402 4.177525 20 C 7.219174 6.363035 4.938507 4.528867 5.198024 21 C 8.088620 7.094240 5.634075 5.441717 5.628612 22 C 7.839301 6.700447 5.295949 5.382505 5.166158 23 C 6.654107 5.451812 4.132146 4.392495 4.136096 24 H 6.762896 5.475648 4.314662 4.818889 4.194916 25 H 8.714647 7.529005 6.158175 6.342251 5.871365 26 H 9.110486 8.145589 6.670587 6.430518 6.584811 27 H 7.701026 6.988193 5.604173 5.014590 5.921751 28 H 5.394848 4.706402 3.480573 2.852673 4.269538 29 C 1.503253 2.554002 3.187115 2.825564 3.953221 30 H 2.152457 3.273870 3.945010 3.660858 4.376509 31 H 2.157674 3.259296 3.943560 3.465857 4.918714 32 H 2.174289 2.747105 2.812576 2.153798 3.502734 33 H 1.090998 2.082031 3.513386 3.798531 4.319310 34 H 2.072310 1.092212 2.213912 3.078422 2.996202 6 7 8 9 10 6 H 0.000000 7 H 1.776292 0.000000 8 H 1.765126 1.771572 0.000000 9 Si 3.865983 3.038626 3.143625 0.000000 10 C 4.605099 3.834205 3.199529 1.895018 0.000000 11 H 5.631960 4.679395 4.221544 2.508981 1.096462 12 H 4.831046 4.443886 3.451189 2.503462 1.096486 13 H 4.302208 3.453695 2.678017 2.523769 1.096103 14 C 5.290906 4.754024 4.833810 1.893952 3.096220 15 H 6.221011 5.489415 5.581794 2.507144 3.286681 16 H 5.447074 4.955234 5.324183 2.514369 4.058355 17 H 5.446402 5.232809 4.992726 2.504617 3.335099 18 C 4.478765 3.022040 3.946842 1.896136 3.100509 19 C 4.936115 3.594442 4.870755 2.879352 4.417705 20 C 5.889019 4.410436 5.879483 4.193731 5.540768 21 C 6.395204 4.719894 6.120092 4.727291 5.670744 22 C 6.058254 4.301931 5.423864 4.210413 4.728690 23 C 5.134193 3.459340 4.310180 2.902276 3.346784 24 H 5.243816 3.654619 4.085173 3.032266 2.814419 25 H 6.760224 4.987601 5.983696 5.057862 5.255196 26 H 7.291534 5.620420 7.079577 5.814350 6.713589 27 H 6.488658 5.154198 6.707554 5.033415 6.518244 28 H 4.892545 3.883363 5.092491 2.993241 4.778781 29 C 3.554739 4.737512 4.626481 4.812327 6.015313 30 H 3.727531 5.182905 4.983745 5.712870 6.790556 31 H 4.610123 5.653835 5.603740 5.320238 6.606760 32 H 3.123950 4.088816 4.371709 4.449311 5.868240 33 H 4.160456 5.347100 4.501249 4.812948 5.380364 34 H 3.404274 3.966662 2.849318 2.984047 3.102864 11 12 13 14 15 11 H 0.000000 12 H 1.765957 0.000000 13 H 1.770046 1.767150 0.000000 14 C 3.323459 3.287736 4.063230 0.000000 15 H 3.140583 3.549624 4.312260 1.096299 0.000000 16 H 4.320265 4.311718 4.938466 1.096566 1.768561 17 H 3.669777 3.154622 4.334615 1.096125 1.774358 18 C 3.304947 4.055136 3.351378 3.090020 3.330141 19 C 4.621032 5.286725 4.723263 3.533055 3.816090 20 C 5.617377 6.495478 5.714937 4.846373 4.975725 21 C 5.608886 6.722662 5.663400 5.637927 5.627894 22 C 4.594223 5.819378 4.591361 5.382536 5.319470 23 C 3.307976 4.432139 3.281092 4.235498 4.252722 24 H 2.683213 3.901190 2.554128 4.491263 4.455728 25 H 5.015342 6.348880 4.974639 6.291089 6.150112 26 H 6.603191 7.777646 6.658611 6.676937 6.620526 27 H 6.616771 7.426682 6.737517 5.459284 5.613995 28 H 5.086434 5.487864 5.218603 3.221751 3.677904 29 C 6.966621 5.831523 6.332831 4.968566 6.060379 30 H 7.795624 6.571313 6.983905 6.023891 7.117316 31 H 7.478135 6.376852 7.062664 5.085276 6.138564 32 H 6.790901 5.886888 6.139204 4.763614 5.848079 33 H 6.329747 4.818628 5.745811 4.897319 5.885646 34 H 4.094628 2.560500 3.442931 3.597862 4.454210 16 17 18 19 20 16 H 0.000000 17 H 1.766691 0.000000 18 C 3.285099 4.047537 0.000000 19 C 3.268880 4.551125 1.408592 0.000000 20 C 4.531625 5.896178 2.447772 1.395055 0.000000 21 C 5.541473 6.693814 2.831326 2.417155 1.396581 22 C 5.560100 6.377093 2.446672 2.782410 2.412785 23 C 4.584648 5.155775 1.406655 2.403135 2.784271 24 H 5.061033 5.275688 2.163715 3.396898 3.871678 25 H 6.557047 7.253604 3.426368 3.869715 3.400118 26 H 6.527774 7.744532 3.918404 3.403487 2.158352 27 H 4.949227 6.488189 3.427967 2.154920 1.087317 28 H 2.660106 4.159385 2.167023 1.088829 2.140684 29 C 4.735182 4.658637 5.976288 6.010011 7.195830 30 H 5.822836 5.694023 6.830178 6.876429 7.999317 31 H 4.712027 4.689005 6.497691 6.406617 7.593884 32 H 4.410078 4.699676 5.311831 5.188869 6.287772 33 H 5.089046 4.213658 6.458032 6.910062 8.240145 34 H 4.198038 3.123129 4.758093 5.585783 6.923197 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418433 1.396890 0.000000 24 H 3.394528 2.142797 1.087601 0.000000 25 H 2.156057 1.087322 2.155784 2.460434 0.000000 26 H 1.087078 2.157489 3.405046 4.290575 2.487054 27 H 2.157458 3.399915 3.871571 4.958994 4.301190 28 H 3.394008 3.871018 3.398071 4.310491 4.958337 29 C 8.213313 8.203915 7.180468 7.483668 9.146594 30 H 8.973226 8.953313 7.960266 8.226604 9.857929 31 H 8.713944 8.796876 7.788509 8.148395 9.785500 32 H 7.332994 7.432649 6.523063 6.943719 8.396125 33 H 9.084767 8.765409 7.524507 7.535041 9.609155 34 H 7.515424 6.940413 5.605182 5.425495 7.677128 26 27 28 29 30 26 H 0.000000 27 H 2.487901 0.000000 28 H 4.289371 2.458156 0.000000 29 C 9.160278 7.482855 5.322005 0.000000 30 H 9.888818 8.267816 6.232829 1.098566 0.000000 31 H 9.650932 7.785429 5.587438 1.098788 1.759891 32 H 8.237127 6.519121 4.494374 1.093604 1.770502 33 H 10.122841 8.741908 6.393361 2.197663 2.545404 34 H 8.587041 7.649811 5.389959 3.498353 4.118546 31 32 33 34 31 H 0.000000 32 H 1.772293 0.000000 33 H 2.564340 3.111523 0.000000 34 H 4.127866 3.820268 2.329914 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0167286 0.3313088 0.3076415 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3500068153 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000764 0.000013 0.000201 Rot= 1.000000 0.000043 0.000105 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) = -796.939621798 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 0.000808046 0.003051620 -0.000636608 2 6 -0.001180492 -0.005436946 0.000884260 3 6 0.000254044 0.005586814 0.000122335 4 1 0.000129738 -0.003220672 -0.000411117 5 6 0.000023705 0.000040921 0.000023279 6 1 -0.000000317 -0.000003035 -0.000001616 7 1 -0.000001171 -0.000012533 -0.000005091 8 1 -0.000005268 0.000001189 -0.000009153 9 14 -0.000012341 0.000031594 0.000013698 10 6 -0.000007168 0.000013975 -0.000005135 11 1 -0.000001873 -0.000002412 -0.000002693 12 1 -0.000003477 -0.000002029 -0.000004898 13 1 -0.000000557 -0.000004898 -0.000002411 14 6 0.000004097 0.000002019 0.000014990 15 1 0.000000810 -0.000005191 -0.000001485 16 1 0.000004579 -0.000001288 0.000001607 17 1 -0.000002422 0.000003314 -0.000003920 18 6 0.000012969 -0.000003639 -0.000013367 19 6 -0.000004724 -0.000006164 0.000011417 20 6 -0.000002949 -0.000002184 0.000009138 21 6 0.000001436 0.000002605 0.000001139 22 6 -0.000008747 -0.000002129 0.000003819 23 6 -0.000007072 0.000000450 0.000004513 24 1 -0.000002635 -0.000003193 0.000001420 25 1 -0.000005574 -0.000003942 0.000001615 26 1 -0.000003997 -0.000006621 0.000004829 27 1 -0.000000570 -0.000004298 0.000006150 28 1 0.000001898 -0.000001965 0.000002085 29 6 -0.000016466 -0.000018633 -0.000003219 30 1 0.000009039 0.000010013 -0.000003392 31 1 0.000010640 0.000006297 -0.000005281 32 1 0.000008973 -0.000004186 0.000011496 33 1 -0.000003925 -0.000003679 -0.000003436 34 1 0.000001769 -0.000001174 -0.000004967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586814 RMS 0.000907293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519659 RMS 0.000302214 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= -1.70D-06 DEPred=-1.80D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 8.4853D-01 1.0974D-01 Trust test= 9.43D-01 RLast= 3.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00106 0.00161 0.00165 0.00239 0.00290 Eigenvalues --- 0.00708 0.01096 0.01503 0.01979 0.01992 Eigenvalues --- 0.02074 0.02089 0.02138 0.02143 0.02145 Eigenvalues --- 0.02156 0.02208 0.02700 0.03261 0.03510 Eigenvalues --- 0.03633 0.04263 0.04656 0.05222 0.05341 Eigenvalues --- 0.05425 0.05505 0.05724 0.05808 0.05846 Eigenvalues --- 0.07166 0.07282 0.09458 0.12001 0.13422 Eigenvalues --- 0.14564 0.15904 0.15966 0.15980 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16023 0.16062 0.16090 0.16161 Eigenvalues --- 0.16283 0.16359 0.17012 0.17386 0.17724 Eigenvalues --- 0.19233 0.19827 0.19973 0.20060 0.22002 Eigenvalues --- 0.22010 0.22552 0.23455 0.24351 0.24679 Eigenvalues --- 0.28955 0.32226 0.32844 0.33830 0.33887 Eigenvalues --- 0.33944 0.34054 0.34072 0.34090 0.34096 Eigenvalues --- 0.34110 0.34127 0.34190 0.34492 0.34581 Eigenvalues --- 0.34617 0.34779 0.34938 0.35047 0.35117 Eigenvalues --- 0.35127 0.35129 0.35153 0.41328 0.41494 Eigenvalues --- 0.44832 0.45533 0.46275 0.46347 0.58359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.27886838D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95062 0.04938 Iteration 1 RMS(Cart)= 0.00098824 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R2 2.84074 0.00000 0.00001 -0.00001 -0.00001 2.84073 R3 2.06169 0.00001 0.00000 0.00002 0.00002 2.06171 R4 2.85623 -0.00001 0.00001 -0.00006 -0.00005 2.85618 R5 2.06398 0.00000 0.00000 -0.00001 -0.00001 2.06397 R6 2.07816 0.00001 -0.00001 0.00003 0.00003 2.07819 R7 2.92069 -0.00002 -0.00001 -0.00005 -0.00006 2.92063 R8 3.63150 0.00003 0.00000 0.00015 0.00015 3.63165 R9 2.07238 0.00000 0.00000 0.00001 0.00001 2.07240 R10 2.07150 0.00000 0.00000 0.00000 0.00000 2.07151 R11 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 R12 3.58106 0.00000 0.00000 0.00000 0.00000 3.58107 R13 3.57905 -0.00001 0.00000 -0.00003 -0.00004 3.57901 R14 3.58318 0.00001 0.00000 0.00003 0.00003 3.58321 R15 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R16 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 R17 2.07134 0.00000 0.00000 0.00001 0.00001 2.07135 R18 2.07171 -0.00001 0.00000 -0.00001 -0.00001 2.07170 R19 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R20 2.07138 0.00001 0.00000 0.00001 0.00001 2.07139 R21 2.66185 0.00000 0.00000 0.00000 0.00000 2.66185 R22 2.65819 0.00001 0.00000 0.00000 0.00000 2.65819 R23 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R24 2.05759 0.00000 0.00000 0.00001 0.00001 2.05759 R25 2.63916 -0.00001 0.00000 -0.00001 -0.00001 2.63915 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07599 -0.00001 -0.00001 -0.00002 -0.00004 2.07595 R33 2.07641 0.00001 0.00001 0.00002 0.00003 2.07644 R34 2.06661 0.00001 0.00000 0.00003 0.00003 2.06664 A1 2.22892 -0.00001 -0.00001 -0.00001 -0.00002 2.22890 A2 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A3 2.00493 0.00001 0.00001 0.00001 0.00002 2.00495 A4 2.23021 0.00003 -0.00002 -0.00002 -0.00004 2.23017 A5 2.03219 0.00010 0.00000 0.00001 0.00000 2.03219 A6 2.01673 -0.00003 0.00001 0.00005 0.00006 2.01679 A7 1.90565 0.00001 0.00001 -0.00002 -0.00001 1.90565 A8 1.94321 -0.00026 0.00004 0.00016 0.00019 1.94341 A9 1.93665 0.00032 0.00000 -0.00001 -0.00001 1.93664 A10 1.90025 -0.00085 0.00002 -0.00006 -0.00004 1.90021 A11 1.81243 0.00088 -0.00007 0.00015 0.00008 1.81251 A12 1.96027 -0.00006 0.00000 -0.00022 -0.00023 1.96005 A13 1.93530 0.00000 -0.00002 0.00002 0.00000 1.93530 A14 1.94584 0.00002 0.00002 0.00008 0.00010 1.94593 A15 1.94056 -0.00001 -0.00002 0.00002 0.00000 1.94056 A16 1.88843 -0.00001 0.00001 -0.00008 -0.00007 1.88836 A17 1.87014 0.00000 0.00001 -0.00007 -0.00006 1.87008 A18 1.88065 0.00000 0.00001 0.00003 0.00004 1.88069 A19 1.92873 0.00000 0.00001 -0.00012 -0.00011 1.92862 A20 1.90267 0.00001 0.00002 0.00016 0.00018 1.90286 A21 1.89752 -0.00001 -0.00003 -0.00013 -0.00016 1.89736 A22 1.91296 -0.00001 0.00000 0.00001 0.00001 1.91297 A23 1.91525 0.00001 0.00001 0.00009 0.00009 1.91534 A24 1.90646 0.00000 0.00000 -0.00001 -0.00001 1.90645 A25 1.94052 0.00000 -0.00001 0.00013 0.00012 1.94064 A26 1.93337 0.00000 0.00000 -0.00005 -0.00005 1.93332 A27 1.96014 -0.00001 0.00000 -0.00008 -0.00008 1.96005 A28 1.87233 0.00000 0.00000 0.00001 0.00001 1.87233 A29 1.87911 0.00000 0.00000 0.00002 0.00002 1.87913 A30 1.87461 0.00000 0.00000 -0.00002 -0.00002 1.87459 A31 1.93955 0.00000 -0.00001 -0.00007 -0.00007 1.93948 A32 1.94869 0.00000 0.00001 -0.00005 -0.00004 1.94865 A33 1.93644 0.00000 0.00001 0.00008 0.00008 1.93652 A34 1.87644 0.00000 0.00000 -0.00001 0.00000 1.87644 A35 1.88596 0.00000 0.00000 -0.00001 -0.00001 1.88595 A36 1.87378 0.00000 -0.00001 0.00006 0.00005 1.87382 A37 2.10313 0.00001 0.00000 -0.00001 -0.00001 2.10312 A38 2.13426 -0.00001 0.00000 0.00001 0.00002 2.13427 A39 2.04577 0.00000 0.00000 -0.00001 -0.00001 2.04576 A40 2.12290 0.00000 0.00000 0.00000 0.00000 2.12291 A41 2.09161 0.00000 0.00000 0.00001 0.00001 2.09162 A42 2.06867 0.00000 0.00000 -0.00001 -0.00001 2.06866 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09378 0.00000 0.00000 0.00001 0.00001 2.09378 A45 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A46 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09827 0.00000 0.00000 0.00000 0.00001 2.09828 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A52 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A53 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A54 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A55 1.93175 0.00001 -0.00001 0.00001 -0.00001 1.93175 A56 1.93880 0.00000 0.00002 0.00008 0.00010 1.93890 A57 1.96796 -0.00001 0.00000 -0.00008 -0.00008 1.96789 A58 1.85764 0.00000 0.00001 -0.00002 -0.00002 1.85762 A59 1.88030 0.00000 -0.00002 0.00002 0.00001 1.88031 A60 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 D1 -0.06383 0.00065 0.00004 0.00053 0.00058 -0.06325 D2 -3.10369 -0.00063 0.00017 0.00006 0.00023 -3.10346 D3 3.09346 0.00064 -0.00003 0.00032 0.00029 3.09375 D4 0.05359 -0.00063 0.00010 -0.00015 -0.00005 0.05354 D5 2.14574 0.00000 0.00049 0.00131 0.00179 2.14753 D6 -2.07774 0.00000 0.00050 0.00134 0.00183 -2.07591 D7 0.03814 0.00000 0.00052 0.00133 0.00184 0.03998 D8 -1.01121 0.00001 0.00056 0.00152 0.00207 -1.00913 D9 1.04850 0.00001 0.00057 0.00155 0.00211 1.05061 D10 -3.11880 0.00001 0.00059 0.00153 0.00212 -3.11668 D11 0.43633 -0.00252 0.00000 0.00000 0.00000 0.43633 D12 -1.66234 -0.00130 -0.00005 -0.00001 -0.00007 -1.66240 D13 2.42369 -0.00127 -0.00008 0.00017 0.00009 2.42378 D14 -2.80623 -0.00125 -0.00013 0.00046 0.00034 -2.80589 D15 1.37829 -0.00003 -0.00018 0.00045 0.00027 1.37856 D16 -0.81886 0.00000 -0.00020 0.00063 0.00043 -0.81844 D17 1.05173 -0.00030 0.00000 -0.00026 -0.00026 1.05147 D18 -3.12610 -0.00030 0.00001 -0.00030 -0.00029 -3.12639 D19 -1.02703 -0.00029 0.00002 -0.00019 -0.00017 -1.02721 D20 -1.05012 0.00041 -0.00005 -0.00030 -0.00034 -1.05047 D21 1.05524 0.00041 -0.00004 -0.00034 -0.00037 1.05486 D22 -3.12888 0.00041 -0.00003 -0.00023 -0.00026 -3.12914 D23 -3.04744 -0.00012 0.00003 -0.00032 -0.00029 -3.04773 D24 -0.94208 -0.00012 0.00004 -0.00036 -0.00032 -0.94240 D25 1.15699 -0.00011 0.00004 -0.00025 -0.00021 1.15678 D26 1.12154 -0.00027 0.00029 -0.00062 -0.00033 1.12121 D27 -0.98190 -0.00027 0.00028 -0.00066 -0.00039 -0.98228 D28 -3.05866 -0.00027 0.00029 -0.00067 -0.00038 -3.05904 D29 -3.11638 0.00039 0.00027 -0.00056 -0.00029 -3.11667 D30 1.06337 0.00039 0.00025 -0.00060 -0.00035 1.06302 D31 -1.01339 0.00039 0.00026 -0.00061 -0.00035 -1.01374 D32 -1.06608 -0.00013 0.00025 -0.00065 -0.00040 -1.06648 D33 3.11367 -0.00013 0.00023 -0.00070 -0.00046 3.11321 D34 1.03691 -0.00013 0.00024 -0.00070 -0.00046 1.03645 D35 3.11499 -0.00001 -0.00008 0.00022 0.00014 3.11513 D36 -1.08799 -0.00001 -0.00008 0.00028 0.00020 -1.08779 D37 1.00812 -0.00001 -0.00008 0.00016 0.00008 1.00820 D38 -1.07091 0.00000 -0.00005 0.00035 0.00030 -1.07061 D39 1.00929 0.00000 -0.00005 0.00041 0.00036 1.00965 D40 3.10540 0.00000 -0.00005 0.00029 0.00025 3.10564 D41 1.02263 0.00000 -0.00005 0.00040 0.00035 1.02299 D42 3.10284 0.00001 -0.00005 0.00046 0.00041 3.10325 D43 -1.08424 0.00000 -0.00005 0.00034 0.00030 -1.08394 D44 3.10890 0.00000 0.00012 -0.00022 -0.00009 3.10881 D45 -1.07933 0.00000 0.00013 -0.00030 -0.00017 -1.07950 D46 1.01013 0.00000 0.00013 -0.00021 -0.00008 1.01005 D47 0.99580 0.00000 0.00010 -0.00018 -0.00007 0.99573 D48 3.09075 0.00000 0.00011 -0.00026 -0.00015 3.09060 D49 -1.10297 0.00000 0.00011 -0.00017 -0.00006 -1.10303 D50 -1.10311 0.00000 0.00010 -0.00029 -0.00019 -1.10329 D51 0.99184 -0.00001 0.00010 -0.00037 -0.00027 0.99158 D52 3.08131 0.00000 0.00010 -0.00028 -0.00018 3.08113 D53 1.16119 0.00000 0.00030 -0.00147 -0.00117 1.16002 D54 -1.97257 0.00000 0.00034 -0.00144 -0.00110 -1.97367 D55 -3.01070 0.00000 0.00029 -0.00164 -0.00135 -3.01205 D56 0.13873 0.00000 0.00033 -0.00162 -0.00129 0.13744 D57 -0.91320 -0.00001 0.00029 -0.00158 -0.00129 -0.91448 D58 2.23623 0.00000 0.00033 -0.00155 -0.00122 2.23501 D59 -3.13320 0.00000 0.00004 0.00000 0.00004 -3.13316 D60 0.01165 0.00000 0.00003 -0.00005 -0.00003 0.01162 D61 0.00095 0.00000 0.00001 -0.00003 -0.00002 0.00093 D62 -3.13739 0.00000 -0.00001 -0.00008 -0.00009 -3.13748 D63 3.13423 0.00000 -0.00005 0.00000 -0.00005 3.13418 D64 -0.00970 0.00000 -0.00003 0.00009 0.00006 -0.00964 D65 0.00023 0.00000 -0.00001 0.00002 0.00002 0.00024 D66 3.13948 0.00000 0.00000 0.00012 0.00012 3.13961 D67 -0.00128 0.00000 -0.00001 0.00001 0.00001 -0.00127 D68 -3.14058 0.00000 -0.00001 -0.00006 -0.00007 -3.14065 D69 3.13711 0.00000 0.00001 0.00006 0.00007 3.13718 D70 -0.00220 0.00000 0.00000 -0.00001 -0.00001 -0.00221 D71 0.00041 0.00000 0.00001 0.00001 0.00001 0.00042 D72 -3.13999 0.00000 -0.00001 -0.00008 -0.00009 -3.14008 D73 3.13971 0.00000 0.00001 0.00008 0.00009 3.13980 D74 -0.00069 0.00000 -0.00001 -0.00001 -0.00001 -0.00070 D75 0.00074 0.00000 -0.00001 -0.00001 -0.00002 0.00072 D76 -3.14011 0.00000 -0.00002 -0.00007 -0.00008 -3.14019 D77 3.14114 0.00000 0.00001 0.00008 0.00009 3.14123 D78 0.00029 0.00000 0.00000 0.00002 0.00002 0.00032 D79 -0.00107 0.00000 0.00001 -0.00001 0.00000 -0.00107 D80 -3.14035 0.00000 0.00000 -0.00010 -0.00010 -3.14045 D81 3.13978 0.00000 0.00002 0.00005 0.00007 3.13985 D82 0.00050 0.00000 0.00000 -0.00004 -0.00004 0.00046 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004263 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-6.213490D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088341 0.010570 -0.107822 2 6 0 0.046187 0.295658 1.201606 3 6 0 1.173824 0.210976 2.204440 4 1 0 2.134006 0.312850 1.678056 5 6 0 1.157106 -1.138704 2.957265 6 1 0 1.270707 -1.977028 2.259423 7 1 0 1.964817 -1.196520 3.696117 8 1 0 0.207828 -1.285350 3.487188 9 14 0 1.143674 1.714154 3.401443 10 6 0 -0.435853 1.697377 4.448300 11 1 0 -0.452177 2.535917 5.154559 12 1 0 -1.324590 1.789574 3.812734 13 1 0 -0.541329 0.772688 5.027334 14 6 0 1.217223 3.312239 2.387690 15 1 0 1.168440 4.194424 3.036714 16 1 0 2.144935 3.380663 1.807063 17 1 0 0.382940 3.365474 1.678718 18 6 0 2.662700 1.621571 4.532540 19 6 0 3.958830 1.775613 4.002962 20 6 0 5.093181 1.701928 4.811663 21 6 0 4.958659 1.471827 6.182570 22 6 0 3.686480 1.316529 6.733686 23 6 0 2.556334 1.390489 5.916001 24 1 0 1.575452 1.267240 6.369384 25 1 0 3.572872 1.138383 7.800280 26 1 0 5.840138 1.415153 6.816228 27 1 0 6.080926 1.825753 4.374300 28 1 0 4.090581 1.960042 2.937982 29 6 0 1.285186 -0.393396 -0.922762 30 1 0 1.111135 -1.360006 -1.414876 31 1 0 1.481259 0.332514 -1.724001 32 1 0 2.194630 -0.484321 -0.322219 33 1 0 -0.844087 0.087853 -0.668988 34 1 0 -0.935770 0.534511 1.615880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340766 0.000000 3 C 2.562225 1.511427 0.000000 4 H 2.732303 2.141562 1.099730 0.000000 5 C 3.443522 2.524653 1.545530 2.167422 0.000000 6 H 3.309438 2.789897 2.190838 2.515316 1.096665 7 H 4.410009 3.482861 2.198139 2.525746 1.096195 8 H 3.823321 2.783811 2.194900 3.088262 1.097020 9 Si 4.041147 2.838290 1.921787 2.431968 2.887261 10 C 4.886547 3.569062 3.136137 4.024343 3.578276 11 H 5.861927 4.570882 4.092973 4.869952 4.573919 12 H 4.531224 3.305874 3.364618 4.324286 3.932614 13 H 5.229449 3.899863 3.350523 4.311210 3.289877 14 C 4.289869 3.446430 3.106975 3.215650 4.487642 15 H 5.344096 4.452802 4.069467 4.224320 5.333732 16 H 4.387926 3.780023 3.338844 3.070543 4.766912 17 H 3.812335 3.124869 3.294349 3.519196 4.745696 18 C 5.545774 4.438390 3.102672 3.184390 3.516735 19 C 5.915624 5.034544 3.665928 3.297703 4.175690 20 C 7.218757 6.362566 4.937803 4.528327 5.196217 21 C 8.088529 7.094065 5.633847 5.441740 5.627546 22 C 7.839538 6.700583 5.296201 5.383023 5.165971 23 C 6.654443 5.452065 4.132586 4.393159 4.136276 24 H 6.763499 5.476180 4.315525 4.819896 4.195967 25 H 8.715045 7.529289 6.158648 6.342986 5.871614 26 H 9.110351 8.145374 6.670316 6.430498 6.583660 27 H 7.700350 6.987507 5.603164 5.013660 5.919460 28 H 5.394005 4.705560 3.479193 2.851112 4.267069 29 C 1.503248 2.553988 3.187015 2.825515 3.953037 30 H 2.152435 3.274342 3.946057 3.662096 4.377979 31 H 2.157754 3.258829 3.942326 3.464168 4.917703 32 H 2.174245 2.747038 2.812382 2.154126 3.501384 33 H 1.091009 2.082041 3.513363 3.798457 4.319598 34 H 2.072309 1.092207 2.213926 3.078397 2.996514 6 7 8 9 10 6 H 0.000000 7 H 1.776252 0.000000 8 H 1.765088 1.771596 0.000000 9 Si 3.865898 3.038607 3.143276 0.000000 10 C 4.604864 3.834532 3.199175 1.895019 0.000000 11 H 5.631767 4.679743 4.221115 2.509073 1.096456 12 H 4.830696 4.444160 3.451006 2.503432 1.096493 13 H 4.301830 3.454083 2.677463 2.523710 1.096109 14 C 5.291092 4.753924 4.833798 1.893933 3.096216 15 H 6.221049 5.489199 5.581543 2.507066 3.286575 16 H 5.447362 4.954954 5.324179 2.514324 4.058331 17 H 5.446804 5.232975 4.993134 2.504667 3.335199 18 C 4.478238 3.021305 3.945801 1.896152 3.100625 19 C 4.934394 3.592189 4.868833 2.879359 4.417882 20 C 5.887270 4.408186 5.877477 4.193743 5.540963 21 C 6.394269 4.718646 6.118620 4.727315 5.670919 22 C 6.058259 4.301902 5.423149 4.210441 4.728812 23 C 5.134547 3.459826 4.309841 2.902305 3.346865 24 H 5.244990 3.656238 4.085727 3.032299 2.814415 25 H 6.760684 4.988163 5.983375 5.057894 5.255295 26 H 7.290478 5.619079 7.078004 5.814373 6.713776 27 H 6.486298 5.151352 6.705163 5.033425 6.518464 28 H 4.890056 3.880403 5.090184 2.993245 4.778980 29 C 3.554491 4.737188 4.626440 4.812540 6.015116 30 H 3.729163 5.184376 4.985155 5.713882 6.790994 31 H 4.609336 5.652385 5.603178 5.319123 6.605715 32 H 3.121968 4.087428 4.370425 4.450108 5.868314 33 H 4.160730 5.347308 4.501779 4.812947 5.379950 34 H 3.404485 3.967022 2.849826 2.983937 3.102383 11 12 13 14 15 11 H 0.000000 12 H 1.765962 0.000000 13 H 1.770059 1.767147 0.000000 14 C 3.323422 3.287868 4.063194 0.000000 15 H 3.140432 3.549747 4.312094 1.096295 0.000000 16 H 4.320221 4.311830 4.938389 1.096567 1.768557 17 H 3.669748 3.154860 4.334748 1.096131 1.774351 18 C 3.305359 4.055222 3.351302 3.090007 3.330148 19 C 4.621820 5.286862 4.722989 3.533657 3.817140 20 C 5.618195 6.495639 5.714692 4.846833 4.976603 21 C 5.609478 6.722819 5.663323 5.637958 5.628029 22 C 4.594457 5.819497 4.591488 5.382171 5.318873 23 C 3.308011 4.432219 3.281299 4.235011 4.251893 24 H 2.682652 3.901222 2.554690 4.490460 4.454296 25 H 5.015373 6.348993 4.974898 6.290538 6.149166 26 H 6.603824 7.777820 6.658530 6.676992 6.620713 27 H 6.617747 7.426866 6.737185 5.460024 5.615360 28 H 5.087386 5.488016 5.218217 3.222955 3.679826 29 C 6.966573 5.831056 6.332421 4.969452 6.061285 30 H 7.796129 6.571189 6.984347 6.025002 7.118401 31 H 7.477148 6.375833 7.061525 5.084730 6.138128 32 H 6.791356 5.886710 6.138670 4.765795 5.850312 33 H 6.329321 4.817943 5.745324 4.897852 5.886121 34 H 4.094109 2.559791 3.442431 3.598172 4.454372 16 17 18 19 20 16 H 0.000000 17 H 1.766728 0.000000 18 C 3.284921 4.047567 0.000000 19 C 3.269308 4.551566 1.408593 0.000000 20 C 4.531879 5.896533 2.447775 1.395055 0.000000 21 C 5.541278 6.693862 2.831334 2.417154 1.396578 22 C 5.559552 6.376853 2.446675 2.782406 2.412781 23 C 4.584039 5.155461 1.406655 2.403130 2.784269 24 H 5.060201 5.275132 2.163713 3.396893 3.871675 25 H 6.556331 7.253215 3.426370 3.869710 3.400112 26 H 6.527595 7.744596 3.918412 3.403486 2.158349 27 H 4.949796 6.488756 3.427973 2.154924 1.087318 28 H 2.661330 4.160238 2.167030 1.088832 2.140680 29 C 4.736521 4.659490 5.976450 6.009637 7.195473 30 H 5.824395 5.694801 6.831465 6.877096 8.000120 31 H 4.711697 4.688672 6.496289 6.404607 7.591849 32 H 4.412982 4.701797 5.312491 5.189113 6.287927 33 H 5.089959 4.214276 6.457998 6.909679 8.239777 34 H 4.198556 3.123667 4.757898 5.585303 6.922727 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418438 1.396892 0.000000 24 H 3.394531 2.142798 1.087600 0.000000 25 H 2.156056 1.087321 2.155786 2.460438 0.000000 26 H 1.087078 2.157494 3.405053 4.290582 2.487057 27 H 2.157450 3.399910 3.871570 4.958991 4.301181 28 H 3.394004 3.871017 3.398074 4.310495 4.958336 29 C 8.213356 8.204343 7.180999 7.484475 9.147203 30 H 8.974626 8.955183 7.962135 8.228774 9.860082 31 H 8.712302 8.795666 7.787473 8.147728 9.784488 32 H 7.333393 7.433335 6.523890 6.944703 8.396888 33 H 9.084663 8.765572 7.524747 7.535503 9.609456 34 H 7.515153 6.940366 5.605224 5.425766 7.677196 26 27 28 29 30 26 H 0.000000 27 H 2.487888 0.000000 28 H 4.289365 2.458153 0.000000 29 C 9.160263 7.482153 5.321114 0.000000 30 H 9.890200 8.268159 6.232752 1.098547 0.000000 31 H 9.649220 7.783057 5.584934 1.098805 1.759879 32 H 8.237425 6.518975 4.494269 1.093621 1.770505 33 H 10.122700 8.741331 6.392673 2.197682 2.544708 34 H 8.586739 7.649197 5.389276 3.498338 4.118798 31 32 33 34 31 H 0.000000 32 H 1.772317 0.000000 33 H 2.565179 3.111500 0.000000 34 H 4.127667 3.820165 2.329921 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0167389 0.3313368 0.3076311 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3552238516 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000049 0.000007 -0.000017 Rot= 1.000000 0.000009 0.000004 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) = -796.939621870 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 0.000788966 0.003027859 -0.000638205 2 6 -0.001179475 -0.005425685 0.000874077 3 6 0.000280537 0.005613574 0.000144928 4 1 0.000121548 -0.003215252 -0.000407383 5 6 0.000009905 0.000005878 0.000011426 6 1 -0.000000539 -0.000001639 -0.000003078 7 1 -0.000006381 -0.000000672 -0.000005570 8 1 -0.000005144 0.000000085 -0.000003795 9 14 -0.000003290 0.000012415 0.000005293 10 6 -0.000008415 0.000003271 -0.000007749 11 1 0.000000483 -0.000000189 -0.000002067 12 1 -0.000000142 0.000000507 -0.000001545 13 1 -0.000001646 -0.000000784 -0.000001528 14 6 0.000002585 0.000001419 0.000006807 15 1 0.000001358 -0.000001146 -0.000000544 16 1 0.000002793 -0.000000568 0.000001059 17 1 0.000001412 0.000001543 -0.000002059 18 6 0.000007946 -0.000002207 -0.000008921 19 6 -0.000005088 -0.000004054 0.000008319 20 6 -0.000001456 -0.000002969 0.000007131 21 6 -0.000000947 -0.000002271 0.000003263 22 6 -0.000007052 -0.000002656 0.000002388 23 6 -0.000006197 -0.000002936 0.000003309 24 1 -0.000003487 -0.000000637 0.000001870 25 1 -0.000006263 -0.000002404 0.000002599 26 1 -0.000004804 -0.000003840 0.000005453 27 1 -0.000001625 -0.000002150 0.000005573 28 1 0.000000769 -0.000000050 0.000002321 29 6 0.000003243 -0.000002694 0.000004002 30 1 0.000005693 0.000003132 -0.000001601 31 1 0.000006909 0.000003248 -0.000001291 32 1 0.000004061 0.000001173 0.000000430 33 1 0.000003243 0.000000897 -0.000000879 34 1 0.000000501 -0.000000198 -0.000004035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005613574 RMS 0.000907070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516395 RMS 0.000301770 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= -7.22D-08 DEPred=-6.21D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.06D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00105 0.00161 0.00162 0.00241 0.00277 Eigenvalues --- 0.00706 0.01127 0.01494 0.01937 0.01995 Eigenvalues --- 0.02074 0.02092 0.02137 0.02144 0.02145 Eigenvalues --- 0.02158 0.02208 0.02669 0.03271 0.03510 Eigenvalues --- 0.03619 0.04176 0.04635 0.05201 0.05351 Eigenvalues --- 0.05416 0.05499 0.05709 0.05806 0.05843 Eigenvalues --- 0.07165 0.07281 0.09364 0.11978 0.13307 Eigenvalues --- 0.14334 0.15851 0.15959 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16010 0.16046 0.16054 0.16103 0.16134 Eigenvalues --- 0.16251 0.16401 0.16956 0.17253 0.17520 Eigenvalues --- 0.19220 0.19802 0.19971 0.20002 0.21998 Eigenvalues --- 0.22009 0.22425 0.23435 0.24315 0.24634 Eigenvalues --- 0.29000 0.32231 0.32818 0.33830 0.33893 Eigenvalues --- 0.33931 0.34037 0.34070 0.34090 0.34099 Eigenvalues --- 0.34105 0.34129 0.34199 0.34445 0.34601 Eigenvalues --- 0.34617 0.34822 0.34925 0.35023 0.35110 Eigenvalues --- 0.35127 0.35128 0.35153 0.41332 0.41471 Eigenvalues --- 0.44820 0.45533 0.46272 0.46337 0.58331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.08700053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19323 -0.18525 -0.00798 Iteration 1 RMS(Cart)= 0.00030405 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 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 2.53368 0.00000 0.00000 -0.00001 -0.00001 2.53367 R2 2.84073 0.00000 0.00000 0.00000 -0.00001 2.84072 R3 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R4 2.85618 0.00000 -0.00001 -0.00001 -0.00002 2.85617 R5 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R6 2.07819 0.00000 0.00001 0.00000 0.00001 2.07819 R7 2.92063 0.00000 -0.00001 0.00000 -0.00001 2.92062 R8 3.63165 0.00001 0.00003 0.00004 0.00007 3.63172 R9 2.07240 0.00000 0.00000 0.00001 0.00001 2.07241 R10 2.07151 -0.00001 0.00000 -0.00002 -0.00002 2.07149 R11 2.07307 0.00000 0.00000 0.00001 0.00001 2.07307 R12 3.58107 0.00000 0.00000 0.00001 0.00001 3.58108 R13 3.57901 0.00000 -0.00001 -0.00001 -0.00002 3.57899 R14 3.58321 0.00000 0.00001 0.00001 0.00002 3.58322 R15 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R16 2.07207 0.00000 0.00000 -0.00001 0.00000 2.07207 R17 2.07135 0.00000 0.00000 0.00000 0.00001 2.07135 R18 2.07170 0.00000 0.00000 0.00000 -0.00001 2.07169 R19 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R20 2.07139 0.00000 0.00000 0.00000 0.00001 2.07139 R21 2.66185 0.00000 0.00000 -0.00001 -0.00001 2.66184 R22 2.65819 0.00000 0.00000 0.00001 0.00001 2.65820 R23 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R24 2.05759 0.00000 0.00000 0.00000 0.00001 2.05760 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07595 0.00000 -0.00001 0.00000 -0.00001 2.07595 R33 2.07644 0.00000 0.00000 0.00000 0.00001 2.07645 R34 2.06664 0.00000 0.00001 0.00000 0.00000 2.06665 A1 2.22890 -0.00001 0.00000 -0.00004 -0.00004 2.22887 A2 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 A3 2.00495 0.00001 0.00000 0.00003 0.00004 2.00498 A4 2.23017 0.00003 0.00000 0.00000 0.00000 2.23017 A5 2.03219 0.00010 0.00000 -0.00001 -0.00001 2.03219 A6 2.01679 -0.00003 0.00001 0.00000 0.00001 2.01679 A7 1.90565 0.00002 0.00000 0.00001 0.00001 1.90566 A8 1.94341 -0.00028 0.00003 0.00001 0.00004 1.94345 A9 1.93664 0.00032 0.00000 0.00000 0.00000 1.93664 A10 1.90021 -0.00085 -0.00001 0.00005 0.00004 1.90025 A11 1.81251 0.00088 0.00003 -0.00004 -0.00002 1.81250 A12 1.96005 -0.00004 -0.00004 -0.00003 -0.00007 1.95998 A13 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 A14 1.94593 0.00000 0.00002 0.00000 0.00001 1.94595 A15 1.94056 0.00000 0.00000 -0.00002 -0.00002 1.94054 A16 1.88836 0.00000 -0.00002 0.00001 0.00000 1.88836 A17 1.87008 0.00000 -0.00001 0.00000 -0.00002 1.87006 A18 1.88069 0.00000 0.00001 0.00001 0.00002 1.88071 A19 1.92862 0.00000 -0.00002 0.00004 0.00001 1.92863 A20 1.90286 0.00000 0.00003 0.00002 0.00005 1.90291 A21 1.89736 -0.00001 -0.00003 -0.00006 -0.00008 1.89728 A22 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91296 A23 1.91534 0.00000 0.00002 -0.00001 0.00001 1.91535 A24 1.90645 0.00000 0.00000 0.00002 0.00002 1.90647 A25 1.94064 0.00000 0.00002 -0.00005 -0.00002 1.94062 A26 1.93332 0.00000 -0.00001 0.00005 0.00004 1.93336 A27 1.96005 0.00000 -0.00002 0.00000 -0.00002 1.96003 A28 1.87233 0.00000 0.00000 0.00001 0.00001 1.87234 A29 1.87913 0.00000 0.00000 -0.00001 -0.00001 1.87912 A30 1.87459 0.00000 0.00000 0.00001 0.00001 1.87459 A31 1.93948 0.00000 -0.00001 0.00001 0.00000 1.93947 A32 1.94865 0.00000 -0.00001 -0.00001 -0.00002 1.94863 A33 1.93652 0.00000 0.00001 0.00000 0.00001 1.93654 A34 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A35 1.88595 0.00000 0.00000 0.00000 0.00000 1.88595 A36 1.87382 0.00000 0.00001 -0.00001 0.00001 1.87383 A37 2.10312 0.00001 0.00000 0.00002 0.00002 2.10315 A38 2.13427 0.00000 0.00000 -0.00002 -0.00002 2.13426 A39 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A40 2.12291 0.00000 0.00000 0.00000 0.00001 2.12291 A41 2.09162 0.00000 0.00000 0.00000 0.00000 2.09161 A42 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09378 0.00000 0.00000 -0.00001 0.00000 2.09378 A45 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A46 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A52 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A53 2.09071 0.00000 0.00000 0.00001 0.00001 2.09072 A54 2.07104 0.00000 0.00000 -0.00001 -0.00001 2.07103 A55 1.93175 0.00000 0.00000 0.00000 0.00000 1.93174 A56 1.93890 0.00000 0.00002 0.00000 0.00002 1.93892 A57 1.96789 0.00000 -0.00002 0.00000 -0.00001 1.96788 A58 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A59 1.88031 0.00000 0.00000 0.00000 0.00000 1.88031 A60 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88278 D1 -0.06325 0.00064 0.00010 -0.00001 0.00009 -0.06316 D2 -3.10346 -0.00063 0.00002 0.00008 0.00010 -3.10336 D3 3.09375 0.00063 0.00006 -0.00008 -0.00002 3.09373 D4 0.05354 -0.00064 -0.00003 0.00001 -0.00001 0.05353 D5 2.14753 0.00000 0.00027 -0.00013 0.00014 2.14767 D6 -2.07591 0.00000 0.00027 -0.00013 0.00015 -2.07576 D7 0.03998 0.00000 0.00027 -0.00013 0.00014 0.04013 D8 -1.00913 0.00000 0.00031 -0.00007 0.00024 -1.00889 D9 1.05061 0.00000 0.00032 -0.00006 0.00026 1.05087 D10 -3.11668 0.00000 0.00032 -0.00006 0.00025 -3.11643 D11 0.43633 -0.00252 0.00000 0.00000 0.00000 0.43633 D12 -1.66240 -0.00129 0.00000 -0.00007 -0.00008 -1.66248 D13 2.42378 -0.00128 0.00003 -0.00005 -0.00001 2.42377 D14 -2.80589 -0.00125 0.00009 -0.00009 -0.00001 -2.80590 D15 1.37856 -0.00003 0.00008 -0.00017 -0.00008 1.37848 D16 -0.81844 -0.00001 0.00012 -0.00014 -0.00002 -0.81846 D17 1.05147 -0.00030 -0.00005 0.00014 0.00009 1.05156 D18 -3.12639 -0.00029 -0.00006 0.00015 0.00010 -3.12629 D19 -1.02721 -0.00029 -0.00004 0.00015 0.00012 -1.02709 D20 -1.05047 0.00041 -0.00006 0.00009 0.00003 -1.05044 D21 1.05486 0.00041 -0.00007 0.00010 0.00004 1.05490 D22 -3.12914 0.00041 -0.00005 0.00010 0.00006 -3.12909 D23 -3.04773 -0.00012 -0.00006 0.00012 0.00006 -3.04767 D24 -0.94240 -0.00012 -0.00007 0.00014 0.00007 -0.94233 D25 1.15678 -0.00012 -0.00005 0.00014 0.00009 1.15687 D26 1.12121 -0.00027 -0.00011 -0.00012 -0.00023 1.12098 D27 -0.98228 -0.00027 -0.00012 -0.00015 -0.00027 -0.98255 D28 -3.05904 -0.00027 -0.00012 -0.00015 -0.00027 -3.05931 D29 -3.11667 0.00039 -0.00010 -0.00013 -0.00023 -3.11690 D30 1.06302 0.00039 -0.00011 -0.00016 -0.00027 1.06276 D31 -1.01374 0.00039 -0.00011 -0.00016 -0.00027 -1.01401 D32 -1.06648 -0.00012 -0.00012 -0.00011 -0.00023 -1.06671 D33 3.11321 -0.00012 -0.00013 -0.00014 -0.00027 3.11294 D34 1.03645 -0.00012 -0.00013 -0.00014 -0.00027 1.03618 D35 3.11513 0.00000 0.00004 -0.00009 -0.00005 3.11509 D36 -1.08779 0.00000 0.00005 -0.00008 -0.00002 -1.08781 D37 1.00820 0.00000 0.00003 -0.00003 -0.00001 1.00820 D38 -1.07061 0.00000 0.00007 -0.00004 0.00002 -1.07059 D39 1.00965 0.00000 0.00008 -0.00003 0.00005 1.00970 D40 3.10564 0.00000 0.00005 0.00001 0.00006 3.10571 D41 1.02299 0.00000 0.00008 -0.00003 0.00004 1.02303 D42 3.10325 0.00000 0.00009 -0.00002 0.00007 3.10331 D43 -1.08394 0.00000 0.00006 0.00002 0.00009 -1.08386 D44 3.10881 0.00000 -0.00004 0.00007 0.00003 3.10884 D45 -1.07950 0.00000 -0.00005 0.00007 0.00002 -1.07948 D46 1.01005 0.00000 -0.00004 0.00006 0.00002 1.01007 D47 0.99573 0.00000 -0.00003 0.00001 -0.00002 0.99571 D48 3.09060 0.00000 -0.00005 0.00002 -0.00003 3.09057 D49 -1.10303 0.00000 -0.00003 0.00000 -0.00003 -1.10306 D50 -1.10329 0.00000 -0.00005 0.00002 -0.00003 -1.10332 D51 0.99158 0.00000 -0.00007 0.00003 -0.00004 0.99154 D52 3.08113 0.00000 -0.00005 0.00001 -0.00004 3.08109 D53 1.16002 0.00000 -0.00027 -0.00003 -0.00030 1.15972 D54 -1.97367 0.00000 -0.00027 -0.00002 -0.00029 -1.97396 D55 -3.01205 0.00000 -0.00031 -0.00003 -0.00034 -3.01239 D56 0.13744 0.00000 -0.00030 -0.00002 -0.00032 0.13712 D57 -0.91448 0.00000 -0.00030 -0.00003 -0.00033 -0.91481 D58 2.23501 0.00000 -0.00029 -0.00002 -0.00031 2.23469 D59 -3.13316 0.00000 0.00000 0.00002 0.00002 -3.13314 D60 0.01162 0.00000 -0.00001 0.00004 0.00003 0.01165 D61 0.00093 0.00000 -0.00001 0.00001 0.00001 0.00093 D62 -3.13748 0.00000 -0.00002 0.00004 0.00002 -3.13746 D63 3.13418 0.00000 0.00000 -0.00002 -0.00002 3.13416 D64 -0.00964 0.00000 0.00002 -0.00005 -0.00003 -0.00967 D65 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00024 D66 3.13961 0.00000 0.00002 -0.00004 -0.00002 3.13959 D67 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D68 -3.14065 0.00000 -0.00001 0.00002 0.00001 -3.14065 D69 3.13718 0.00000 0.00001 -0.00002 -0.00001 3.13717 D70 -0.00221 0.00000 0.00000 -0.00001 -0.00001 -0.00221 D71 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D72 -3.14008 0.00000 -0.00002 0.00001 -0.00001 -3.14009 D73 3.13980 0.00000 0.00002 -0.00003 -0.00001 3.13979 D74 -0.00070 0.00000 0.00000 -0.00001 -0.00001 -0.00071 D75 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D76 -3.14019 0.00000 -0.00001 0.00003 0.00002 -3.14017 D77 3.14123 0.00000 0.00002 -0.00001 0.00001 3.14124 D78 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D79 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D80 -3.14045 0.00000 -0.00002 0.00003 0.00001 -3.14044 D81 3.13985 0.00000 0.00001 -0.00002 -0.00001 3.13984 D82 0.00046 0.00000 -0.00001 0.00001 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.319836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3408 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5114 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5455 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9218 -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) 1.895 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8939 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8962 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -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) 1.0985 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.7067 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.413 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.875 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.7795 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.4362 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.5533 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.1855 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.349 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 110.9614 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.8741 -DE/DX = -0.0009 ! ! A11 A(4,3,9) 103.8494 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 112.3025 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8845 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4938 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1858 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.195 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1476 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7558 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5017 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0257 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7107 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6049 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7411 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2315 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1906 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7711 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3028 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2767 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.666 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4059 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1238 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.6493 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9546 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.512 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.057 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3621 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5001 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2849 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2135 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6336 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8407 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5255 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9614 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9649 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0736 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6008 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1768 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2223 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0416 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0678 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8905 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5491 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7888 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.662 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6809 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.0908 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.7516 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.434 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7337 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.876 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.624 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) -177.8149 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) 177.2586 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) 3.0677 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 123.0446 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.9407 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.2909 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -57.8191 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.1956 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -178.5728 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 24.9998 -DE/DX = -0.0025 ! ! D12 D(1,2,3,5) -95.2488 -DE/DX = -0.0013 ! ! D13 D(1,2,3,9) 138.8726 -DE/DX = -0.0013 ! ! D14 D(34,2,3,4) -160.7657 -DE/DX = -0.0012 ! ! D15 D(34,2,3,5) 78.9857 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -46.8929 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.2448 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.1288 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -58.8547 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.1873 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 60.4392 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -179.2868 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.622 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.9956 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.2785 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 64.2407 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.2806 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.2701 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.5719 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 60.9067 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -58.0828 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.1047 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.3739 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.3844 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.484 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.3257 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.7657 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.3414 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.8489 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.9403 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.6128 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.8031 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.1055 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.1217 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.851 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.8715 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.0511 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.0785 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.1991 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.2141 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.8133 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.5357 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.4642 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.0832 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.5777 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.8748 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.3961 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.0564 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5167 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6657 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0531 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7645 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5754 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5523 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0139 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8861 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0728 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9463 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7471 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1264 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0242 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9136 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8975 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0403 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0414 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9196 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9792 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0181 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.061 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9347 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9001 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00782355 RMS(Int)= 0.00511636 Iteration 2 RMS(Cart)= 0.00013256 RMS(Int)= 0.00511621 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00511621 Iteration 1 RMS(Cart)= 0.00473037 RMS(Int)= 0.00309481 Iteration 2 RMS(Cart)= 0.00286211 RMS(Int)= 0.00344473 Iteration 3 RMS(Cart)= 0.00173183 RMS(Int)= 0.00393356 Iteration 4 RMS(Cart)= 0.00104788 RMS(Int)= 0.00429747 Iteration 5 RMS(Cart)= 0.00063401 RMS(Int)= 0.00453629 Iteration 6 RMS(Cart)= 0.00038358 RMS(Int)= 0.00468649 Iteration 7 RMS(Cart)= 0.00023207 RMS(Int)= 0.00477924 Iteration 8 RMS(Cart)= 0.00014040 RMS(Int)= 0.00483599 Iteration 9 RMS(Cart)= 0.00008494 RMS(Int)= 0.00487055 Iteration 10 RMS(Cart)= 0.00005138 RMS(Int)= 0.00489154 Iteration 11 RMS(Cart)= 0.00003109 RMS(Int)= 0.00490427 Iteration 12 RMS(Cart)= 0.00001881 RMS(Int)= 0.00491198 Iteration 13 RMS(Cart)= 0.00001138 RMS(Int)= 0.00491665 Iteration 14 RMS(Cart)= 0.00000688 RMS(Int)= 0.00491948 Iteration 15 RMS(Cart)= 0.00000416 RMS(Int)= 0.00492119 Iteration 16 RMS(Cart)= 0.00000252 RMS(Int)= 0.00492222 Iteration 17 RMS(Cart)= 0.00000152 RMS(Int)= 0.00492285 Iteration 18 RMS(Cart)= 0.00000092 RMS(Int)= 0.00492322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088187 0.014160 -0.109416 2 6 0 0.056658 0.328481 1.193635 3 6 0 1.181153 0.220812 2.197804 4 1 0 2.141142 0.363996 1.680606 5 6 0 1.162118 -1.133935 2.941416 6 1 0 1.283187 -1.967271 2.238857 7 1 0 1.964285 -1.194707 3.686036 8 1 0 0.209168 -1.286508 3.463027 9 14 0 1.145480 1.717575 3.402733 10 6 0 -0.434976 1.690675 4.447990 11 1 0 -0.454359 2.525404 5.158675 12 1 0 -1.323403 1.783667 3.812111 13 1 0 -0.538284 0.762624 5.022023 14 6 0 1.215376 3.321254 2.397605 15 1 0 1.163431 4.199811 3.051284 16 1 0 2.143448 3.395438 1.818258 17 1 0 0.381621 3.375880 1.688112 18 6 0 2.663720 1.623274 4.534757 19 6 0 3.959926 1.783450 4.007202 20 6 0 5.093718 1.708636 4.816585 21 6 0 4.958537 1.471175 6.186172 22 6 0 3.686257 1.309705 6.735288 23 6 0 2.556679 1.384851 5.916927 24 1 0 1.575712 1.256705 6.368766 25 1 0 3.572127 1.125825 7.800855 26 1 0 5.839574 1.413591 6.820362 27 1 0 6.081536 1.837315 4.380786 28 1 0 4.092181 1.973680 2.943301 29 6 0 1.274346 -0.428332 -0.920044 30 1 0 1.081381 -1.402248 -1.390289 31 1 0 1.479654 0.276466 -1.737701 32 1 0 2.184622 -0.522094 -0.321197 33 1 0 -0.845216 0.095321 -0.668412 34 1 0 -0.924400 0.571969 1.607347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340796 0.000000 3 C 2.561356 1.511435 0.000000 4 H 2.746122 2.140905 1.099806 0.000000 5 C 3.432058 2.532872 1.545530 2.189047 0.000000 6 H 3.296737 2.804877 2.190845 2.546082 1.096674 7 H 4.403017 3.488725 2.198142 2.546092 1.096186 8 H 3.803777 2.789550 2.194894 3.103822 1.097028 9 Si 4.044092 2.827583 1.921829 2.406084 2.888633 10 C 4.884092 3.562036 3.136193 4.006853 3.577555 11 H 5.861184 4.561704 4.093018 4.848223 4.573838 12 H 4.527926 3.298265 3.364715 4.308347 3.930436 13 H 5.223440 3.898588 3.350558 4.301546 3.288956 14 C 4.300300 3.427661 3.107061 3.180645 4.488572 15 H 5.354050 4.434299 4.069542 4.189052 5.334878 16 H 4.401485 3.761791 3.338909 3.034567 4.768618 17 H 3.823398 3.104312 3.294464 3.488182 4.745354 18 C 5.548960 4.431293 3.102620 3.163076 3.520759 19 C 5.921765 5.026787 3.665697 3.276565 4.180283 20 C 7.224408 6.356301 4.937590 4.512220 5.201341 21 C 8.091825 7.089399 5.633748 5.428046 5.632747 22 C 7.840569 6.696768 5.296225 5.369503 5.170699 23 C 6.655003 5.447524 4.132667 4.377355 4.140381 24 H 6.761915 5.472760 4.315748 4.805777 4.199161 25 H 8.714702 7.526595 6.158733 6.331315 5.876122 26 H 9.113654 8.141230 6.670206 6.418500 6.588983 27 H 7.707531 6.980949 5.602878 4.998834 5.924591 28 H 5.402849 4.696111 3.478850 2.827019 4.271130 29 C 1.503293 2.554049 3.186071 2.853506 3.927002 30 H 2.152506 3.274468 3.939376 3.697716 4.340757 31 H 2.157846 3.258888 3.947201 3.482822 4.897366 32 H 2.174273 2.747076 2.811445 2.189580 3.473400 33 H 1.091010 2.082056 3.512422 3.808989 4.309445 34 H 2.069724 1.092208 2.214792 3.073461 3.007225 6 7 8 9 10 6 H 0.000000 7 H 1.776254 0.000000 8 H 1.765091 1.771608 0.000000 9 Si 3.866737 3.038435 3.147194 0.000000 10 C 4.605748 3.829158 3.201358 1.895027 0.000000 11 H 5.632808 4.675224 4.224471 2.509064 1.096458 12 H 4.831043 4.437961 3.449146 2.503465 1.096491 13 H 4.303033 3.446572 2.681062 2.523706 1.096113 14 C 5.291341 4.755504 4.835188 1.893925 3.096212 15 H 6.221517 5.490456 5.583892 2.507057 3.286557 16 H 5.447531 4.958843 5.326098 2.514304 4.058322 17 H 5.446595 5.233239 4.991786 2.504672 3.335217 18 C 4.479848 3.024988 3.954777 1.896161 3.100643 19 C 4.935573 3.599326 4.877392 2.879380 4.417925 20 C 5.888728 4.415981 5.887430 4.193762 5.540996 21 C 6.396280 4.724737 6.129995 4.727330 5.670929 22 C 6.060628 4.305253 5.434902 4.210444 4.728788 23 C 5.136799 3.461492 4.320717 2.902304 3.346835 24 H 5.247451 3.654784 4.096181 3.032302 2.814352 25 H 6.763307 4.990166 5.995465 5.057892 5.255248 26 H 7.292536 5.625396 7.089690 5.814389 6.713784 27 H 6.487440 5.160192 6.714555 5.033445 6.518507 28 H 4.890581 3.888223 5.096737 2.993279 4.779051 29 C 3.513839 4.720098 4.591555 4.827828 6.018950 30 H 3.678406 5.156711 4.932426 5.719306 6.778717 31 H 4.570117 5.640580 5.577149 5.349068 6.627863 32 H 3.074897 4.069260 4.336715 4.468063 5.873992 33 H 4.151697 5.340289 4.482183 4.813397 5.375036 34 H 3.423446 3.973234 2.860500 2.969886 3.091972 11 12 13 14 15 11 H 0.000000 12 H 1.765968 0.000000 13 H 1.770059 1.767152 0.000000 14 C 3.323387 3.287917 4.063186 0.000000 15 H 3.140379 3.549782 4.312064 1.096293 0.000000 16 H 4.320178 4.311880 4.938370 1.096569 1.768560 17 H 3.669738 3.154936 4.334777 1.096135 1.774353 18 C 3.305378 4.055255 3.351265 3.090025 3.330181 19 C 4.621936 5.286930 4.722906 3.533865 3.817456 20 C 5.618300 6.495694 5.714595 4.847013 4.976887 21 C 5.609508 6.722840 5.663244 5.638021 5.628126 22 C 4.594381 5.819476 4.591441 5.382107 5.318764 23 C 3.307893 4.432194 3.281284 4.234901 4.251712 24 H 2.682369 3.901159 2.554763 4.490248 4.453935 25 H 5.015229 6.348941 4.974868 6.290413 6.148954 26 H 6.603856 7.777838 6.658442 6.677062 6.620822 27 H 6.617892 7.426936 6.737074 5.460274 5.615756 28 H 5.087564 5.488122 5.218137 3.223313 3.680340 29 C 6.975944 5.833912 6.325517 5.006962 6.099464 30 H 7.789343 6.557286 6.959003 6.056200 7.149641 31 H 7.507205 6.397593 7.071230 5.142113 6.198953 32 H 6.802974 5.891266 6.133084 4.806521 5.891761 33 H 6.325583 4.811887 5.737643 4.904400 5.892168 34 H 4.080291 2.547234 3.441721 3.572354 4.427779 16 17 18 19 20 16 H 0.000000 17 H 1.766736 0.000000 18 C 3.284907 4.047591 0.000000 19 C 3.269491 4.551734 1.408588 0.000000 20 C 4.532037 5.896686 2.447775 1.395056 0.000000 21 C 5.541316 6.693923 2.831340 2.417157 1.396578 22 C 5.559471 6.376809 2.446680 2.782406 2.412781 23 C 4.583918 5.155381 1.406662 2.403130 2.784269 24 H 5.060002 5.274968 2.163729 3.396899 3.871676 25 H 6.556198 7.253117 3.426377 3.869711 3.400114 26 H 6.527641 7.744664 3.918419 3.403489 2.158350 27 H 4.950033 6.488967 3.427971 2.154923 1.087319 28 H 2.661706 4.160519 2.167030 1.088836 2.140681 29 C 4.782767 4.698028 5.991185 6.031755 7.215479 30 H 5.868607 5.726842 6.838402 6.896926 8.018835 31 H 4.776343 4.748498 6.523774 6.436354 7.620448 32 H 4.463857 4.741554 5.330330 5.215579 6.311560 33 H 5.099649 4.221422 6.459120 6.913793 8.243719 34 H 4.174704 3.094209 4.748639 5.575269 6.914402 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418442 1.396892 0.000000 24 H 3.394531 2.142790 1.087602 0.000000 25 H 2.156061 1.087323 2.155786 2.460423 0.000000 26 H 1.087078 2.157499 3.405057 4.290579 2.487065 27 H 2.157453 3.399914 3.871571 4.958994 4.301189 28 H 3.394009 3.871021 3.398079 4.310509 4.958341 29 C 8.226767 8.212320 7.188615 7.487117 9.151463 30 H 8.982853 8.953494 7.958632 8.216893 9.852517 31 H 8.736001 8.816361 7.809087 8.166083 9.802240 32 H 7.349392 7.443411 6.533686 6.949137 8.402888 33 H 9.086354 8.764916 7.523461 7.532037 9.607463 34 H 7.508871 6.935286 5.599212 5.421304 7.673659 26 27 28 29 30 26 H 0.000000 27 H 2.487894 0.000000 28 H 4.289368 2.458147 0.000000 29 C 9.173214 7.506066 5.351195 0.000000 30 H 9.898693 8.294673 6.264328 1.098580 0.000000 31 H 9.671731 7.813414 5.622954 1.098843 1.759943 32 H 8.252721 6.546860 4.530410 1.093624 1.770528 33 H 10.124523 8.746932 6.399265 2.197743 2.544719 34 H 8.581094 7.640431 5.377327 3.496111 4.111753 31 32 33 34 31 H 0.000000 32 H 1.772333 0.000000 33 H 2.565388 3.111540 0.000000 34 H 4.129908 3.818674 2.326487 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0178441 0.3309643 0.3072546 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3624776996 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002814 0.005331 -0.001544 Rot= 1.000000 -0.000189 0.000120 0.000055 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) = -796.938865996 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 0.001138127 0.003325248 -0.001004540 2 6 -0.002393686 -0.009418768 0.001098979 3 6 -0.000240520 0.010519859 0.001481885 4 1 0.000685295 -0.006637366 -0.000885773 5 6 0.001152129 0.000450021 -0.001660675 6 1 -0.000005561 -0.000176991 0.000056443 7 1 0.000007321 0.000039735 -0.000065127 8 1 0.000019395 0.000361379 -0.000220388 9 14 -0.000704243 -0.000305206 0.000984456 10 6 0.000028691 0.000256790 0.000155965 11 1 -0.000094817 -0.000007159 0.000050051 12 1 -0.000001919 -0.000001993 0.000004603 13 1 0.000024709 -0.000009446 -0.000016449 14 6 0.000037750 -0.000082726 -0.000115189 15 1 0.000019619 -0.000044168 0.000022448 16 1 0.000012186 0.000051918 -0.000023147 17 1 0.000014311 0.000020846 0.000010959 18 6 0.000020116 0.000082609 -0.000003515 19 6 -0.000004167 -0.000019076 0.000052298 20 6 0.000016311 -0.000014261 0.000000402 21 6 0.000000124 -0.000000032 -0.000000650 22 6 -0.000007992 -0.000010373 -0.000002364 23 6 0.000010417 -0.000010354 0.000009812 24 1 -0.000009003 0.000011991 0.000003131 25 1 -0.000004529 -0.000003226 0.000004111 26 1 -0.000003435 -0.000000852 0.000005130 27 1 0.000001470 -0.000003332 0.000007715 28 1 0.000016174 0.000013145 -0.000002455 29 6 0.000127315 0.000282217 0.000016638 30 1 -0.000076318 0.000042470 0.000018765 31 1 0.000026822 -0.000045186 -0.000026015 32 1 -0.000016162 0.000054385 0.000151266 33 1 0.000028018 0.000191291 -0.000075424 34 1 0.000176051 0.001086610 -0.000033347 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519859 RMS 0.001641503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004323284 RMS 0.000581244 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 --- 0.00105 0.00161 0.00162 0.00241 0.00277 Eigenvalues --- 0.00706 0.01131 0.01494 0.01938 0.01995 Eigenvalues --- 0.02074 0.02092 0.02137 0.02144 0.02145 Eigenvalues --- 0.02158 0.02209 0.02670 0.03273 0.03511 Eigenvalues --- 0.03577 0.04190 0.04635 0.05231 0.05347 Eigenvalues --- 0.05416 0.05500 0.05711 0.05806 0.05843 Eigenvalues --- 0.07165 0.07280 0.09366 0.11979 0.13292 Eigenvalues --- 0.14328 0.15851 0.15959 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16029 0.16045 0.16097 0.16131 Eigenvalues --- 0.16255 0.16396 0.16919 0.17261 0.17511 Eigenvalues --- 0.19218 0.19802 0.19972 0.20002 0.21998 Eigenvalues --- 0.22009 0.22429 0.23435 0.24320 0.24635 Eigenvalues --- 0.29001 0.32231 0.32817 0.33830 0.33893 Eigenvalues --- 0.33931 0.34036 0.34070 0.34090 0.34099 Eigenvalues --- 0.34105 0.34130 0.34199 0.34445 0.34601 Eigenvalues --- 0.34616 0.34822 0.34925 0.35024 0.35110 Eigenvalues --- 0.35127 0.35128 0.35153 0.41332 0.41471 Eigenvalues --- 0.44820 0.45533 0.46272 0.46337 0.58331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.50370496D-04 EMin= 1.05329919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03271729 RMS(Int)= 0.00030282 Iteration 2 RMS(Cart)= 0.00065389 RMS(Int)= 0.00005643 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005643 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53374 0.00001 0.00000 -0.00044 -0.00044 2.53330 R2 2.84081 -0.00015 0.00000 -0.00025 -0.00025 2.84056 R3 2.06171 0.00003 0.00000 0.00003 0.00003 2.06174 R4 2.85620 0.00033 0.00000 0.00331 0.00331 2.85951 R5 2.06397 0.00007 0.00000 -0.00017 -0.00017 2.06380 R6 2.07833 0.00015 0.00000 0.00048 0.00048 2.07882 R7 2.92063 -0.00151 0.00000 0.00025 0.00025 2.92088 R8 3.63173 0.00067 0.00000 -0.00110 -0.00110 3.63063 R9 2.07241 0.00010 0.00000 0.00006 0.00006 2.07248 R10 2.07149 -0.00004 0.00000 -0.00007 -0.00007 2.07142 R11 2.07308 -0.00017 0.00000 -0.00013 -0.00013 2.07295 R12 3.58108 0.00014 0.00000 0.00009 0.00009 3.58118 R13 3.57900 0.00001 0.00000 0.00027 0.00027 3.57927 R14 3.58322 0.00008 0.00000 -0.00006 -0.00006 3.58316 R15 2.07201 0.00003 0.00000 0.00004 0.00004 2.07204 R16 2.07207 0.00000 0.00000 -0.00003 -0.00003 2.07204 R17 2.07135 0.00000 0.00000 -0.00002 -0.00002 2.07133 R18 2.07169 -0.00002 0.00000 -0.00005 -0.00005 2.07164 R19 2.07222 0.00003 0.00000 0.00002 0.00002 2.07224 R20 2.07139 -0.00002 0.00000 0.00016 0.00016 2.07155 R21 2.66185 0.00002 0.00000 -0.00008 -0.00008 2.66176 R22 2.65821 0.00001 0.00000 -0.00001 -0.00001 2.65819 R23 2.63627 0.00001 0.00000 -0.00001 -0.00001 2.63627 R24 2.05760 0.00001 0.00000 0.00010 0.00010 2.05770 R25 2.63915 -0.00001 0.00000 0.00002 0.00002 2.63917 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63974 0.00000 0.00000 0.00003 0.00003 2.63977 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07602 -0.00003 0.00000 0.00001 0.00001 2.07602 R33 2.07651 -0.00001 0.00000 -0.00017 -0.00017 2.07635 R34 2.06665 0.00006 0.00000 0.00002 0.00002 2.06667 A1 2.22889 -0.00050 0.00000 -0.00245 -0.00245 2.22645 A2 2.04922 0.00027 0.00000 0.00121 0.00121 2.05043 A3 2.00498 0.00023 0.00000 0.00122 0.00122 2.00619 A4 2.22873 -0.00040 0.00000 -0.00351 -0.00366 2.22507 A5 2.02807 0.00055 0.00000 0.00300 0.00285 2.03092 A6 2.01806 0.00009 0.00000 0.00445 0.00430 2.02236 A7 1.90467 0.00025 0.00000 -0.00051 -0.00110 1.90356 A8 1.95297 -0.00080 0.00000 -0.00817 -0.00825 1.94472 A9 1.92544 0.00093 0.00000 0.01345 0.01339 1.93883 A10 1.92957 -0.00229 0.00000 -0.02881 -0.02886 1.90071 A11 1.78201 0.00213 0.00000 0.02840 0.02835 1.81036 A12 1.96145 0.00001 0.00000 -0.00164 -0.00153 1.95992 A13 1.93530 0.00035 0.00000 0.00061 0.00061 1.93591 A14 1.94595 -0.00002 0.00000 -0.00006 -0.00006 1.94589 A15 1.94054 -0.00060 0.00000 -0.00064 -0.00064 1.93990 A16 1.88836 -0.00008 0.00000 0.00001 0.00001 1.88837 A17 1.87006 0.00011 0.00000 -0.00030 -0.00030 1.86977 A18 1.88071 0.00026 0.00000 0.00038 0.00038 1.88109 A19 1.92863 0.00028 0.00000 0.00039 0.00039 1.92903 A20 1.90291 -0.00019 0.00000 -0.00013 -0.00013 1.90277 A21 1.89728 -0.00002 0.00000 -0.00060 -0.00060 1.89668 A22 1.91296 -0.00002 0.00000 0.00030 0.00030 1.91326 A23 1.91535 -0.00012 0.00000 -0.00005 -0.00005 1.91530 A24 1.90646 0.00007 0.00000 0.00008 0.00008 1.90655 A25 1.94062 0.00016 0.00000 0.00015 0.00015 1.94077 A26 1.93336 -0.00001 0.00000 0.00118 0.00118 1.93454 A27 1.96004 -0.00008 0.00000 -0.00106 -0.00106 1.95897 A28 1.87234 -0.00006 0.00000 -0.00033 -0.00033 1.87201 A29 1.87912 -0.00004 0.00000 0.00013 0.00013 1.87925 A30 1.87459 0.00002 0.00000 -0.00006 -0.00006 1.87453 A31 1.93947 -0.00008 0.00000 0.00026 0.00026 1.93974 A32 1.94863 0.00008 0.00000 -0.00102 -0.00102 1.94761 A33 1.93654 0.00003 0.00000 0.00109 0.00109 1.93762 A34 1.87644 -0.00001 0.00000 -0.00009 -0.00009 1.87635 A35 1.88595 0.00002 0.00000 -0.00043 -0.00043 1.88552 A36 1.87383 -0.00003 0.00000 0.00017 0.00017 1.87400 A37 2.10315 0.00006 0.00000 -0.00014 -0.00014 2.10301 A38 2.13426 -0.00003 0.00000 0.00012 0.00012 2.13438 A39 2.04576 -0.00004 0.00000 0.00002 0.00002 2.04578 A40 2.12291 0.00002 0.00000 0.00003 0.00003 2.12294 A41 2.09162 0.00000 0.00000 -0.00010 -0.00010 2.09152 A42 2.06866 -0.00003 0.00000 0.00006 0.00006 2.06872 A43 2.09372 0.00000 0.00000 -0.00002 -0.00002 2.09370 A44 2.09378 0.00001 0.00000 0.00000 0.00000 2.09378 A45 2.09568 0.00000 0.00000 0.00002 0.00002 2.09570 A46 2.08742 0.00000 0.00000 -0.00002 -0.00002 2.08740 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09828 0.00000 0.00000 0.00002 0.00002 2.09829 A49 2.09512 0.00001 0.00000 0.00003 0.00003 2.09515 A50 2.09558 -0.00001 0.00000 0.00000 0.00000 2.09558 A51 2.09248 0.00000 0.00000 -0.00003 -0.00003 2.09245 A52 2.12143 0.00001 0.00000 -0.00005 -0.00005 2.12138 A53 2.09072 -0.00001 0.00000 0.00012 0.00012 2.09084 A54 2.07103 -0.00001 0.00000 -0.00007 -0.00007 2.07096 A55 1.93175 -0.00010 0.00000 0.00061 0.00061 1.93237 A56 1.93893 0.00013 0.00000 -0.00048 -0.00048 1.93846 A57 1.96787 -0.00021 0.00000 -0.00096 -0.00096 1.96690 A58 1.85763 0.00000 0.00000 0.00002 0.00002 1.85765 A59 1.88030 0.00013 0.00000 0.00035 0.00035 1.88065 A60 1.88277 0.00005 0.00000 0.00054 0.00054 1.88330 D1 -0.08515 0.00095 0.00000 0.01335 0.01334 -0.07181 D2 -3.08137 -0.00116 0.00000 -0.02136 -0.02135 -3.10272 D3 3.07174 0.00111 0.00000 0.01509 0.01508 3.08682 D4 0.07552 -0.00099 0.00000 -0.01962 -0.01961 0.05590 D5 2.14766 0.00006 0.00000 -0.01311 -0.01311 2.13455 D6 -2.07574 0.00008 0.00000 -0.01300 -0.01300 -2.08874 D7 0.04013 0.00010 0.00000 -0.01333 -0.01333 0.02680 D8 -1.00890 -0.00010 0.00000 -0.01481 -0.01481 -1.02370 D9 1.05089 -0.00009 0.00000 -0.01469 -0.01469 1.03619 D10 -3.11643 -0.00006 0.00000 -0.01502 -0.01502 -3.13146 D11 0.52359 -0.00432 0.00000 0.00000 0.00000 0.52359 D12 -1.61760 -0.00106 0.00000 0.04239 0.04238 -1.57522 D13 2.46809 -0.00118 0.00000 0.04036 0.04037 2.50847 D14 -2.76266 -0.00219 0.00000 0.03444 0.03445 -2.72821 D15 1.37934 0.00107 0.00000 0.07682 0.07682 1.45616 D16 -0.81816 0.00095 0.00000 0.07480 0.07482 -0.74334 D17 1.06198 -0.00088 0.00000 -0.01253 -0.01244 1.04954 D18 -3.11587 -0.00076 0.00000 -0.01214 -0.01205 -3.12792 D19 -1.01667 -0.00086 0.00000 -0.01214 -0.01205 -1.02872 D20 -1.06497 0.00097 0.00000 0.01412 0.01402 -1.05095 D21 1.04037 0.00109 0.00000 0.01450 0.01441 1.05477 D22 3.13957 0.00099 0.00000 0.01451 0.01441 -3.12921 D23 -3.04356 -0.00025 0.00000 -0.00227 -0.00226 -3.04583 D24 -0.93823 -0.00013 0.00000 -0.00189 -0.00188 -0.94010 D25 1.16097 -0.00023 0.00000 -0.00188 -0.00187 1.15910 D26 1.13015 -0.00071 0.00000 -0.00759 -0.00768 1.12246 D27 -0.97338 -0.00074 0.00000 -0.00813 -0.00821 -0.98160 D28 -3.05014 -0.00070 0.00000 -0.00780 -0.00789 -3.05803 D29 -3.13022 0.00107 0.00000 0.01210 0.01220 -3.11802 D30 1.04944 0.00104 0.00000 0.01157 0.01167 1.06110 D31 -1.02732 0.00108 0.00000 0.01189 0.01199 -1.01533 D32 -1.06256 -0.00039 0.00000 -0.00600 -0.00601 -1.06857 D33 3.11710 -0.00042 0.00000 -0.00653 -0.00654 3.11056 D34 1.04034 -0.00038 0.00000 -0.00620 -0.00621 1.03412 D35 3.11509 0.00005 0.00000 0.00121 0.00121 3.11629 D36 -1.08781 0.00007 0.00000 0.00166 0.00166 -1.08616 D37 1.00820 0.00003 0.00000 0.00168 0.00168 1.00987 D38 -1.07058 -0.00003 0.00000 0.00148 0.00148 -1.06910 D39 1.00970 -0.00001 0.00000 0.00193 0.00193 1.01163 D40 3.10571 -0.00004 0.00000 0.00195 0.00195 3.10766 D41 1.02303 -0.00003 0.00000 0.00174 0.00174 1.02477 D42 3.10331 0.00000 0.00000 0.00219 0.00219 3.10550 D43 -1.08386 -0.00004 0.00000 0.00221 0.00221 -1.08165 D44 3.10884 0.00011 0.00000 0.00076 0.00076 3.10960 D45 -1.07948 0.00009 0.00000 0.00013 0.00013 -1.07935 D46 1.01007 0.00012 0.00000 0.00040 0.00040 1.01047 D47 0.99571 -0.00010 0.00000 0.00018 0.00018 0.99589 D48 3.09057 -0.00012 0.00000 -0.00045 -0.00045 3.09012 D49 -1.10306 -0.00009 0.00000 -0.00018 -0.00018 -1.10324 D50 -1.10332 0.00001 0.00000 0.00001 0.00001 -1.10332 D51 0.99154 -0.00001 0.00000 -0.00062 -0.00062 0.99092 D52 3.08109 0.00002 0.00000 -0.00035 -0.00035 3.08074 D53 1.15972 -0.00017 0.00000 -0.02286 -0.02286 1.13686 D54 -1.97396 -0.00015 0.00000 -0.02383 -0.02383 -1.99779 D55 -3.01239 0.00009 0.00000 -0.02278 -0.02278 -3.03517 D56 0.13712 0.00010 0.00000 -0.02375 -0.02375 0.11337 D57 -0.91481 0.00004 0.00000 -0.02239 -0.02239 -0.93721 D58 2.23469 0.00005 0.00000 -0.02336 -0.02336 2.21133 D59 -3.13314 0.00002 0.00000 -0.00081 -0.00081 -3.13395 D60 0.01165 0.00002 0.00000 -0.00114 -0.00114 0.01051 D61 0.00093 0.00001 0.00000 0.00011 0.00011 0.00104 D62 -3.13746 0.00000 0.00000 -0.00022 -0.00022 -3.13768 D63 3.13416 -0.00002 0.00000 0.00106 0.00106 3.13522 D64 -0.00967 -0.00002 0.00000 0.00097 0.00097 -0.00870 D65 0.00024 0.00000 0.00000 0.00012 0.00012 0.00036 D66 3.13959 -0.00001 0.00000 0.00003 0.00003 3.13962 D67 -0.00127 -0.00001 0.00000 -0.00015 -0.00015 -0.00142 D68 -3.14065 0.00000 0.00000 -0.00027 -0.00027 -3.14091 D69 3.13717 0.00000 0.00000 0.00017 0.00017 3.13734 D70 -0.00221 0.00000 0.00000 0.00006 0.00006 -0.00215 D71 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00038 D72 -3.14009 0.00000 0.00000 -0.00008 -0.00008 -3.14017 D73 3.13979 0.00000 0.00000 0.00008 0.00008 3.13987 D74 -0.00071 0.00000 0.00000 0.00004 0.00004 -0.00068 D75 0.00073 0.00000 0.00000 0.00026 0.00026 0.00099 D76 -3.14017 0.00000 0.00000 0.00012 0.00012 -3.14006 D77 3.14124 0.00000 0.00000 0.00030 0.00030 3.14154 D78 0.00033 0.00000 0.00000 0.00016 0.00016 0.00049 D79 -0.00107 0.00000 0.00000 -0.00031 -0.00031 -0.00137 D80 -3.14044 0.00000 0.00000 -0.00021 -0.00021 -3.14066 D81 3.13984 0.00000 0.00000 -0.00017 -0.00017 3.13967 D82 0.00046 0.00000 0.00000 -0.00008 -0.00008 0.00039 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.160924 0.001800 NO RMS Displacement 0.032718 0.001200 NO Predicted change in Energy=-1.795729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087583 0.002485 -0.117625 2 6 0 0.057092 0.348064 1.177271 3 6 0 1.184436 0.254128 2.182260 4 1 0 2.143917 0.377784 1.658580 5 6 0 1.182045 -1.110864 2.907430 6 1 0 1.304796 -1.933968 2.193149 7 1 0 1.989889 -1.174871 3.645562 8 1 0 0.233923 -1.278027 3.433202 9 14 0 1.141228 1.731611 3.409604 10 6 0 -0.438148 1.680462 4.455678 11 1 0 -0.462049 2.504913 5.178155 12 1 0 -1.328441 1.776530 3.822904 13 1 0 -0.534129 0.743630 5.016548 14 6 0 1.202392 3.350827 2.428844 15 1 0 1.146803 4.219237 3.095605 16 1 0 2.130182 3.437629 1.850775 17 1 0 0.368253 3.413072 1.720303 18 6 0 2.660883 1.627384 4.538799 19 6 0 3.957215 1.775085 4.008042 20 6 0 5.092067 1.693752 4.815302 21 6 0 4.957808 1.462305 6.186017 22 6 0 3.685381 1.313404 6.738333 23 6 0 2.554734 1.394737 5.922017 24 1 0 1.573737 1.276174 6.376401 25 1 0 3.571951 1.134387 7.804803 26 1 0 5.839673 1.399599 6.818568 27 1 0 6.079991 1.812569 4.376956 28 1 0 4.088722 1.960261 2.943103 29 6 0 1.269868 -0.482550 -0.909101 30 1 0 1.066307 -1.469600 -1.346343 31 1 0 1.485705 0.191309 -1.749691 32 1 0 2.176975 -0.566522 -0.304005 33 1 0 -0.840683 0.090329 -0.684143 34 1 0 -0.915522 0.641378 1.578157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340563 0.000000 3 C 2.560446 1.513186 0.000000 4 H 2.743039 2.141817 1.100062 0.000000 5 C 3.404166 2.527339 1.545664 2.168155 0.000000 6 H 3.251328 2.792212 2.191431 2.516761 1.096707 7 H 4.377957 3.485326 2.198190 2.526372 1.096151 8 H 3.777499 2.786515 2.194500 3.088539 1.096958 9 Si 4.067110 2.841278 1.921248 2.429880 2.886781 10 C 4.899704 3.573304 3.136182 4.023405 3.579608 11 H 5.882986 4.574777 4.092962 4.868588 4.575268 12 H 4.547541 3.310528 3.365112 4.324126 3.934168 13 H 5.224514 3.904621 3.350562 4.310652 3.291318 14 C 4.351862 3.448874 3.106554 3.212283 4.487332 15 H 5.406274 4.455722 4.069117 4.220905 5.333538 16 H 4.455000 3.781101 3.337514 3.065906 4.764900 17 H 3.884438 3.128255 3.295222 3.517068 4.747370 18 C 5.562774 4.440300 3.101452 3.181889 3.513734 19 C 5.927672 5.025994 3.651725 3.280316 4.152302 20 C 7.227656 6.355873 4.926967 4.515335 5.176303 21 C 8.098523 7.095498 5.632770 5.439840 5.623764 22 C 7.852822 6.709827 5.304205 5.390305 5.178762 23 C 6.671017 5.463182 4.143004 4.402256 4.153317 24 H 6.782574 5.494775 4.334392 4.836325 4.229082 25 H 8.728510 7.542991 6.171553 6.355138 5.893815 26 H 9.118620 8.146668 6.669234 6.428700 6.579735 27 H 7.706271 6.975534 5.586760 4.994082 5.890317 28 H 5.404633 4.687364 3.453208 2.817179 4.228693 29 C 1.503161 2.552194 3.179073 2.845544 3.868901 30 H 2.152832 3.269716 3.928897 3.688311 4.270442 31 H 2.157322 3.260768 3.943976 3.476252 4.845269 32 H 2.173491 2.743091 2.800020 2.178198 3.405805 33 H 1.091026 2.082616 3.513433 3.805105 4.293448 34 H 2.071250 1.092118 2.219173 3.071827 3.039261 6 7 8 9 10 6 H 0.000000 7 H 1.776255 0.000000 8 H 1.764868 1.771766 0.000000 9 Si 3.865616 3.037027 3.143514 0.000000 10 C 4.606625 3.834655 3.201530 1.895077 0.000000 11 H 5.633442 4.679920 4.223727 2.509237 1.096478 12 H 4.832995 4.444495 3.452994 2.504416 1.096474 13 H 4.303807 3.454115 2.680295 2.522934 1.096103 14 C 5.291040 4.752104 4.834559 1.894068 3.096700 15 H 6.221039 5.487226 5.582763 2.507372 3.287438 16 H 5.445415 4.951373 5.323278 2.513658 4.058260 17 H 5.448994 5.233120 4.995846 2.505701 3.336839 18 C 4.474849 3.016743 3.943843 1.896127 3.100599 19 C 4.907773 3.564267 4.849210 2.879202 4.419111 20 C 5.863400 4.384153 5.860310 4.193632 5.541911 21 C 6.389223 4.713508 6.115759 4.727291 5.670803 22 C 6.072174 4.316415 5.436172 4.210469 4.727445 23 C 5.152385 3.479106 4.327127 2.902361 3.345015 24 H 5.279862 3.693005 4.120857 3.032552 2.810748 25 H 6.785680 5.013470 6.006086 5.057951 5.253163 26 H 7.285072 5.613974 7.074943 5.814348 6.713654 27 H 6.450429 5.117487 6.679743 5.033260 6.519952 28 H 4.845378 3.837655 5.058279 2.992929 4.781079 29 C 3.425170 4.662905 4.534486 4.854922 6.031318 30 H 3.577782 5.085173 4.855267 5.733445 6.771243 31 H 4.482802 5.588327 5.530668 5.395323 6.665237 32 H 2.977647 4.000520 4.271815 4.488326 5.877277 33 H 4.120640 5.325337 4.469867 4.835343 5.395213 34 H 3.455494 4.001792 2.906292 2.961930 3.096403 11 12 13 14 15 11 H 0.000000 12 H 1.765753 0.000000 13 H 1.770150 1.767088 0.000000 14 C 3.323349 3.290431 4.063151 0.000000 15 H 3.140753 3.552832 4.312239 1.096265 0.000000 16 H 4.319847 4.314002 4.937439 1.096582 1.768487 17 H 3.670272 3.158792 4.336524 1.096217 1.774119 18 C 3.306287 4.055793 3.349233 3.090205 3.330608 19 C 4.629439 5.288898 4.717325 3.544839 3.834689 20 C 5.624753 6.497279 5.709405 4.854962 4.990044 21 C 5.610496 6.723093 5.660877 5.637909 5.628062 22 C 4.588575 5.818301 4.592761 5.374758 5.306384 23 C 3.299515 4.430698 3.284035 4.225799 4.236587 24 H 2.662708 3.897864 2.564352 4.474963 4.428038 25 H 5.005075 6.346787 4.978649 6.279200 6.129779 26 H 6.604874 7.778042 6.656043 6.676926 6.620712 27 H 6.627182 7.429208 6.730400 5.472874 5.636511 28 H 5.099178 5.491217 5.210577 3.244847 3.712292 29 C 6.998511 5.852053 6.314367 5.083425 6.177347 30 H 7.791130 6.556928 6.924317 6.124302 7.218051 31 H 7.559204 6.440975 7.082850 5.246234 6.309988 32 H 6.815588 5.899933 6.113498 4.874822 5.960041 33 H 6.351388 4.836803 5.746186 4.949313 5.940074 34 H 4.079018 2.549110 3.460990 3.542647 4.399649 16 17 18 19 20 16 H 0.000000 17 H 1.766924 0.000000 18 C 3.283916 4.048303 0.000000 19 C 3.279620 4.560417 1.408544 0.000000 20 C 4.538974 5.903346 2.447757 1.395053 0.000000 21 C 5.540009 6.694185 2.831333 2.417146 1.396586 22 C 5.551504 6.371230 2.446656 2.782360 2.412774 23 C 4.574785 5.148667 1.406656 2.403105 2.784293 24 H 5.046068 5.262962 2.163796 3.396911 3.871698 25 H 6.544774 7.244116 3.426349 3.869666 3.400112 26 H 6.526320 7.744857 3.918410 3.403482 2.158359 27 H 4.962197 6.499490 3.427942 2.154920 1.087317 28 H 2.685456 4.177055 2.166974 1.088889 2.140761 29 C 4.870817 4.785661 6.005527 6.041278 7.219022 30 H 5.952671 5.807933 6.838778 6.895997 8.011206 31 H 4.890532 4.865112 6.556559 6.462832 7.639523 32 H 4.547361 4.817309 5.338552 5.219782 6.309826 33 H 5.143566 4.275922 6.473224 6.919165 8.246962 34 H 4.143628 3.057870 4.746397 5.561763 6.904906 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418476 1.396908 0.000000 24 H 3.394529 2.142760 1.087602 0.000000 25 H 2.156061 1.087323 2.155782 2.460344 0.000000 26 H 1.087077 2.157507 3.405092 4.290565 2.487079 27 H 2.157471 3.399915 3.871593 4.959014 4.301201 28 H 3.394078 3.871031 3.398067 4.310529 4.958351 29 C 8.229463 8.218479 7.199948 7.500932 9.156756 30 H 8.970859 8.942407 7.952918 8.212036 9.838825 31 H 8.754793 8.839922 7.838760 8.198661 9.824977 32 H 7.346398 7.443381 6.538546 6.956094 8.401893 33 H 9.094170 8.779198 7.541332 7.555590 9.624116 34 H 7.510148 6.946031 5.610646 5.442658 7.691007 26 27 28 29 30 26 H 0.000000 27 H 2.487924 0.000000 28 H 4.289452 2.458231 0.000000 29 C 9.172920 7.506480 5.362158 0.000000 30 H 9.883476 8.286484 6.268835 1.098583 0.000000 31 H 9.686695 7.827627 5.650416 1.098755 1.759887 32 H 8.246940 6.542553 4.536862 1.093634 1.770764 33 H 10.130746 8.745088 6.399421 2.198460 2.551176 34 H 8.583092 7.625101 5.352101 3.496512 4.115407 31 32 33 34 31 H 0.000000 32 H 1.772616 0.000000 33 H 2.560795 3.111626 0.000000 34 H 4.128320 3.816424 2.329647 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0158953 0.3310641 0.3061478 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0626845581 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000967 0.006763 -0.000739 Rot= 1.000000 -0.000098 0.000108 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) = -796.939051526 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 0.000994767 0.003175140 -0.000837081 2 6 -0.001594945 -0.005839407 0.001153993 3 6 0.000313646 0.006131673 0.000266733 4 1 0.000178449 -0.003471030 -0.000523153 5 6 -0.000043791 -0.000000500 -0.000073665 6 1 0.000011408 0.000018923 -0.000002366 7 1 0.000041847 -0.000015374 0.000018755 8 1 0.000038179 -0.000002794 -0.000013583 9 14 -0.000000325 -0.000098113 -0.000007535 10 6 0.000032432 -0.000012017 0.000024906 11 1 -0.000014430 -0.000002362 -0.000001296 12 1 0.000003256 -0.000011238 -0.000024493 13 1 -0.000013344 0.000005460 -0.000002495 14 6 -0.000003635 -0.000014334 -0.000043792 15 1 -0.000004133 0.000007994 0.000013980 16 1 -0.000002879 0.000009958 0.000009583 17 1 0.000006740 0.000007538 0.000013379 18 6 -0.000057958 -0.000001938 0.000053829 19 6 0.000016949 0.000008648 -0.000035950 20 6 0.000001265 0.000008409 0.000002597 21 6 -0.000016146 0.000001342 0.000003211 22 6 0.000002843 -0.000004721 0.000001432 23 6 0.000012399 0.000029013 -0.000000874 24 1 -0.000007207 -0.000015626 -0.000012557 25 1 -0.000003356 -0.000011480 0.000000455 26 1 -0.000004471 -0.000001910 0.000005597 27 1 -0.000000629 -0.000002502 0.000006936 28 1 0.000002496 -0.000008075 0.000014289 29 6 -0.000010523 0.000008008 -0.000013669 30 1 0.000018775 -0.000006452 -0.000011579 31 1 0.000017453 -0.000006475 -0.000014095 32 1 0.000014192 -0.000015748 0.000023222 33 1 0.000023108 0.000026360 -0.000018107 34 1 0.000047566 0.000103629 0.000023391 ------------------------------------------------------------------- Cartesian Forces: Max 0.006131673 RMS 0.000989760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712595 RMS 0.000325961 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= -1.86D-04 DEPred=-1.80D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.7959D-01 Trust test= 1.03D+00 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00161 0.00164 0.00241 0.00277 Eigenvalues --- 0.00705 0.01062 0.01494 0.01939 0.01997 Eigenvalues --- 0.02074 0.02092 0.02137 0.02143 0.02145 Eigenvalues --- 0.02159 0.02209 0.02708 0.03263 0.03498 Eigenvalues --- 0.03580 0.04197 0.04640 0.05206 0.05353 Eigenvalues --- 0.05423 0.05502 0.05710 0.05803 0.05838 Eigenvalues --- 0.07171 0.07279 0.09361 0.11978 0.13309 Eigenvalues --- 0.14345 0.15852 0.15959 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16044 0.16050 0.16100 0.16133 Eigenvalues --- 0.16263 0.16396 0.16961 0.17263 0.17530 Eigenvalues --- 0.19240 0.19804 0.19973 0.20006 0.21998 Eigenvalues --- 0.22009 0.22432 0.23435 0.24289 0.24608 Eigenvalues --- 0.29031 0.32235 0.32817 0.33830 0.33890 Eigenvalues --- 0.33931 0.34038 0.34070 0.34090 0.34099 Eigenvalues --- 0.34105 0.34130 0.34200 0.34441 0.34602 Eigenvalues --- 0.34618 0.34821 0.34925 0.35024 0.35110 Eigenvalues --- 0.35127 0.35128 0.35153 0.41332 0.41471 Eigenvalues --- 0.44820 0.45533 0.46272 0.46337 0.58331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.64111955D-06 EMin= 1.05454745D-03 Quartic linear search produced a step of 0.06862. Iteration 1 RMS(Cart)= 0.00429206 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53330 0.00004 -0.00003 0.00007 0.00004 2.53334 R2 2.84056 0.00003 -0.00002 0.00012 0.00010 2.84067 R3 2.06174 -0.00001 0.00000 -0.00003 -0.00003 2.06171 R4 2.85951 0.00001 0.00023 -0.00008 0.00015 2.85966 R5 2.06380 0.00000 -0.00001 -0.00002 -0.00004 2.06377 R6 2.07882 0.00001 0.00003 0.00001 0.00004 2.07886 R7 2.92088 -0.00003 0.00002 0.00016 0.00017 2.92106 R8 3.63063 -0.00007 -0.00008 -0.00047 -0.00055 3.63008 R9 2.07248 -0.00001 0.00000 -0.00003 -0.00002 2.07245 R10 2.07142 0.00005 0.00000 0.00014 0.00013 2.07156 R11 2.07295 -0.00004 -0.00001 -0.00005 -0.00006 2.07289 R12 3.58118 -0.00001 0.00001 -0.00014 -0.00014 3.58104 R13 3.57927 0.00002 0.00002 0.00009 0.00011 3.57938 R14 3.58316 -0.00002 0.00000 -0.00014 -0.00014 3.58302 R15 2.07204 0.00000 0.00000 -0.00003 -0.00003 2.07202 R16 2.07204 0.00001 0.00000 0.00004 0.00004 2.07207 R17 2.07133 -0.00001 0.00000 -0.00002 -0.00003 2.07131 R18 2.07164 0.00001 0.00000 0.00007 0.00007 2.07171 R19 2.07224 0.00000 0.00000 -0.00004 -0.00004 2.07220 R20 2.07155 -0.00001 0.00001 -0.00004 -0.00003 2.07152 R21 2.66176 0.00003 -0.00001 0.00008 0.00007 2.66184 R22 2.65819 -0.00002 0.00000 -0.00008 -0.00008 2.65812 R23 2.63627 0.00000 0.00000 -0.00001 -0.00001 2.63626 R24 2.05770 -0.00001 0.00001 -0.00003 -0.00002 2.05768 R25 2.63917 0.00000 0.00000 0.00002 0.00002 2.63918 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63635 -0.00001 0.00000 -0.00002 -0.00002 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07602 0.00001 0.00000 0.00006 0.00006 2.07608 R33 2.07635 0.00000 -0.00001 0.00000 -0.00002 2.07633 R34 2.06667 0.00002 0.00000 0.00005 0.00005 2.06672 A1 2.22645 -0.00005 -0.00017 -0.00009 -0.00025 2.22619 A2 2.05043 0.00004 0.00008 0.00013 0.00021 2.05064 A3 2.00619 0.00001 0.00008 -0.00002 0.00006 2.00625 A4 2.22507 -0.00003 -0.00025 -0.00020 -0.00047 2.22460 A5 2.03092 0.00020 0.00020 0.00044 0.00062 2.03154 A6 2.02236 -0.00005 0.00029 0.00006 0.00034 2.02270 A7 1.90356 0.00002 -0.00008 -0.00034 -0.00045 1.90311 A8 1.94472 -0.00029 -0.00057 0.00039 -0.00019 1.94453 A9 1.93883 0.00031 0.00092 -0.00038 0.00053 1.93937 A10 1.90071 -0.00096 -0.00198 0.00027 -0.00172 1.89900 A11 1.81036 0.00097 0.00195 -0.00008 0.00186 1.81223 A12 1.95992 0.00000 -0.00010 0.00010 0.00000 1.95993 A13 1.93591 -0.00002 0.00004 -0.00026 -0.00022 1.93570 A14 1.94589 0.00001 0.00000 -0.00002 -0.00003 1.94586 A15 1.93990 0.00002 -0.00004 0.00059 0.00055 1.94045 A16 1.88837 0.00000 0.00000 -0.00021 -0.00021 1.88816 A17 1.86977 0.00000 -0.00002 -0.00004 -0.00006 1.86970 A18 1.88109 -0.00001 0.00003 -0.00007 -0.00005 1.88104 A19 1.92903 -0.00001 0.00003 -0.00049 -0.00046 1.92857 A20 1.90277 -0.00001 -0.00001 0.00016 0.00015 1.90292 A21 1.89668 0.00003 -0.00004 0.00030 0.00026 1.89693 A22 1.91326 0.00001 0.00002 -0.00007 -0.00005 1.91321 A23 1.91530 0.00000 0.00000 0.00030 0.00030 1.91560 A24 1.90655 -0.00001 0.00001 -0.00020 -0.00020 1.90635 A25 1.94077 0.00002 0.00001 0.00040 0.00041 1.94118 A26 1.93454 -0.00004 0.00008 -0.00056 -0.00048 1.93406 A27 1.95897 0.00002 -0.00007 0.00015 0.00008 1.95905 A28 1.87201 0.00001 -0.00002 0.00001 -0.00002 1.87199 A29 1.87925 -0.00001 0.00001 0.00008 0.00009 1.87934 A30 1.87453 0.00000 0.00000 -0.00007 -0.00008 1.87445 A31 1.93974 -0.00001 0.00002 -0.00034 -0.00032 1.93942 A32 1.94761 0.00001 -0.00007 0.00011 0.00004 1.94765 A33 1.93762 0.00001 0.00007 0.00024 0.00032 1.93794 A34 1.87635 0.00000 -0.00001 -0.00006 -0.00007 1.87628 A35 1.88552 0.00000 -0.00003 -0.00008 -0.00011 1.88541 A36 1.87400 0.00000 0.00001 0.00013 0.00014 1.87414 A37 2.10301 -0.00003 -0.00001 -0.00025 -0.00026 2.10274 A38 2.13438 0.00002 0.00001 0.00021 0.00022 2.13459 A39 2.04578 0.00000 0.00000 0.00005 0.00005 2.04583 A40 2.12294 -0.00001 0.00000 -0.00005 -0.00005 2.12290 A41 2.09152 0.00001 -0.00001 0.00005 0.00005 2.09157 A42 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A43 2.09370 0.00000 0.00000 -0.00001 -0.00001 2.09369 A44 2.09378 0.00000 0.00000 0.00002 0.00002 2.09380 A45 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09570 A46 2.08740 0.00001 0.00000 0.00004 0.00004 2.08744 A47 2.09749 0.00000 0.00000 -0.00001 -0.00001 2.09748 A48 2.09829 0.00000 0.00000 -0.00003 -0.00003 2.09827 A49 2.09515 0.00000 0.00000 -0.00002 -0.00002 2.09514 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00002 0.00002 2.09247 A52 2.12138 0.00000 0.00000 0.00000 -0.00001 2.12138 A53 2.09084 -0.00001 0.00001 -0.00010 -0.00009 2.09075 A54 2.07096 0.00001 0.00000 0.00011 0.00010 2.07106 A55 1.93237 0.00001 0.00004 0.00004 0.00008 1.93245 A56 1.93846 0.00003 -0.00003 0.00026 0.00022 1.93868 A57 1.96690 -0.00002 -0.00007 -0.00007 -0.00013 1.96677 A58 1.85765 -0.00002 0.00000 -0.00009 -0.00009 1.85756 A59 1.88065 -0.00001 0.00002 -0.00021 -0.00019 1.88046 A60 1.88330 0.00000 0.00004 0.00006 0.00010 1.88340 D1 -0.07181 0.00075 0.00092 0.00403 0.00494 -0.06686 D2 -3.10272 -0.00066 -0.00147 0.00064 -0.00083 -3.10355 D3 3.08682 0.00075 0.00103 0.00271 0.00375 3.09057 D4 0.05590 -0.00067 -0.00135 -0.00068 -0.00202 0.05388 D5 2.13455 -0.00001 -0.00090 0.00084 -0.00006 2.13450 D6 -2.08874 0.00000 -0.00089 0.00091 0.00002 -2.08871 D7 0.02680 0.00001 -0.00091 0.00113 0.00021 0.02702 D8 -1.02370 0.00000 -0.00102 0.00213 0.00111 -1.02259 D9 1.03619 0.00001 -0.00101 0.00220 0.00119 1.03738 D10 -3.13146 0.00002 -0.00103 0.00242 0.00138 -3.13007 D11 0.52359 -0.00271 0.00000 0.00000 0.00000 0.52360 D12 -1.57522 -0.00135 0.00291 -0.00036 0.00255 -1.57267 D13 2.50847 -0.00136 0.00277 -0.00049 0.00228 2.51074 D14 -2.72821 -0.00129 0.00236 0.00340 0.00576 -2.72245 D15 1.45616 0.00008 0.00527 0.00304 0.00831 1.46447 D16 -0.74334 0.00006 0.00513 0.00290 0.00804 -0.73530 D17 1.04954 -0.00032 -0.00085 -0.00067 -0.00152 1.04802 D18 -3.12792 -0.00033 -0.00083 -0.00113 -0.00195 -3.12987 D19 -1.02872 -0.00032 -0.00083 -0.00084 -0.00166 -1.03037 D20 -1.05095 0.00047 0.00096 -0.00067 0.00028 -1.05067 D21 1.05477 0.00045 0.00099 -0.00113 -0.00015 1.05462 D22 -3.12921 0.00046 0.00099 -0.00084 0.00015 -3.12906 D23 -3.04583 -0.00014 -0.00016 -0.00080 -0.00095 -3.04678 D24 -0.94010 -0.00015 -0.00013 -0.00126 -0.00139 -0.94149 D25 1.15910 -0.00014 -0.00013 -0.00096 -0.00109 1.15801 D26 1.12246 -0.00029 -0.00053 0.00174 0.00121 1.12367 D27 -0.98160 -0.00028 -0.00056 0.00203 0.00146 -0.98014 D28 -3.05803 -0.00028 -0.00054 0.00201 0.00146 -3.05657 D29 -3.11802 0.00043 0.00084 0.00113 0.00197 -3.11605 D30 1.06110 0.00043 0.00080 0.00142 0.00222 1.06333 D31 -1.01533 0.00043 0.00082 0.00139 0.00222 -1.01311 D32 -1.06857 -0.00014 -0.00041 0.00145 0.00104 -1.06753 D33 3.11056 -0.00014 -0.00045 0.00174 0.00129 3.11184 D34 1.03412 -0.00013 -0.00043 0.00172 0.00129 1.03541 D35 3.11629 0.00002 0.00008 0.00186 0.00194 3.11824 D36 -1.08616 0.00002 0.00011 0.00176 0.00187 -1.08428 D37 1.00987 0.00001 0.00012 0.00137 0.00149 1.01136 D38 -1.06910 0.00001 0.00010 0.00171 0.00181 -1.06730 D39 1.01163 0.00000 0.00013 0.00161 0.00174 1.01337 D40 3.10766 -0.00001 0.00013 0.00122 0.00135 3.10901 D41 1.02477 0.00000 0.00012 0.00160 0.00172 1.02649 D42 3.10550 -0.00001 0.00015 0.00150 0.00165 3.10715 D43 -1.08165 -0.00002 0.00015 0.00112 0.00127 -1.08039 D44 3.10960 -0.00002 0.00005 -0.00121 -0.00116 3.10844 D45 -1.07935 -0.00002 0.00001 -0.00144 -0.00143 -1.08078 D46 1.01047 -0.00001 0.00003 -0.00104 -0.00102 1.00945 D47 0.99589 0.00000 0.00001 -0.00067 -0.00066 0.99523 D48 3.09012 0.00000 -0.00003 -0.00090 -0.00093 3.08919 D49 -1.10324 0.00001 -0.00001 -0.00050 -0.00052 -1.10376 D50 -1.10332 0.00001 0.00000 -0.00088 -0.00087 -1.10419 D51 0.99092 0.00001 -0.00004 -0.00111 -0.00115 0.98977 D52 3.08074 0.00001 -0.00002 -0.00071 -0.00073 3.08000 D53 1.13686 0.00000 -0.00157 -0.00187 -0.00343 1.13342 D54 -1.99779 0.00000 -0.00164 -0.00231 -0.00395 -2.00174 D55 -3.03517 0.00000 -0.00156 -0.00209 -0.00365 -3.03882 D56 0.11337 0.00000 -0.00163 -0.00254 -0.00417 0.10920 D57 -0.93721 0.00000 -0.00154 -0.00212 -0.00365 -0.94086 D58 2.21133 0.00000 -0.00160 -0.00256 -0.00417 2.20716 D59 -3.13395 0.00000 -0.00006 -0.00051 -0.00057 -3.13452 D60 0.01051 -0.00001 -0.00008 -0.00059 -0.00067 0.00984 D61 0.00104 0.00000 0.00001 -0.00009 -0.00008 0.00096 D62 -3.13768 0.00000 -0.00002 -0.00017 -0.00018 -3.13787 D63 3.13522 0.00000 0.00007 0.00032 0.00040 3.13562 D64 -0.00870 0.00001 0.00007 0.00081 0.00087 -0.00783 D65 0.00036 0.00000 0.00001 -0.00011 -0.00010 0.00026 D66 3.13962 0.00001 0.00000 0.00037 0.00038 3.13999 D67 -0.00142 0.00000 -0.00001 0.00013 0.00012 -0.00130 D68 -3.14091 0.00000 -0.00002 -0.00005 -0.00007 -3.14098 D69 3.13734 0.00000 0.00001 0.00022 0.00023 3.13757 D70 -0.00215 0.00000 0.00000 0.00003 0.00004 -0.00212 D71 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D72 -3.14017 0.00000 -0.00001 -0.00011 -0.00011 -3.14028 D73 3.13987 0.00000 0.00001 0.00020 0.00020 3.14007 D74 -0.00068 0.00000 0.00000 0.00008 0.00008 -0.00060 D75 0.00099 0.00000 0.00002 -0.00020 -0.00018 0.00080 D76 -3.14006 -0.00001 0.00001 -0.00026 -0.00025 -3.14030 D77 3.14154 0.00000 0.00002 -0.00008 -0.00006 3.14147 D78 0.00049 0.00000 0.00001 -0.00014 -0.00013 0.00037 D79 -0.00137 0.00000 -0.00002 0.00025 0.00023 -0.00114 D80 -3.14066 0.00000 -0.00001 -0.00022 -0.00024 -3.14090 D81 3.13967 0.00001 -0.00001 0.00031 0.00030 3.13997 D82 0.00039 0.00000 -0.00001 -0.00017 -0.00018 0.00021 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.019509 0.001800 NO RMS Displacement 0.004293 0.001200 NO Predicted change in Energy=-1.545849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089299 0.004883 -0.119249 2 6 0 0.057720 0.351304 1.175417 3 6 0 1.184248 0.256310 2.181340 4 1 0 2.144061 0.378466 1.657869 5 6 0 1.181430 -1.109873 2.904457 6 1 0 1.303506 -1.931776 2.188698 7 1 0 1.989846 -1.175565 3.641919 8 1 0 0.233699 -1.277831 3.430614 9 14 0 1.140565 1.731694 3.410735 10 6 0 -0.438627 1.677306 4.456791 11 1 0 -0.464549 2.501479 5.179495 12 1 0 -1.328826 1.771779 3.823608 13 1 0 -0.533037 0.740077 5.017238 14 6 0 1.199981 3.352624 2.432585 15 1 0 1.142870 4.219695 3.101017 16 1 0 2.128016 3.441787 1.855308 17 1 0 0.366137 3.415249 1.723759 18 6 0 2.660681 1.627336 4.539169 19 6 0 3.956769 1.772900 4.007123 20 6 0 5.092125 1.692127 4.813722 21 6 0 4.958635 1.463278 6.184959 22 6 0 3.686506 1.316385 6.738470 23 6 0 2.555330 1.397347 5.922850 24 1 0 1.574527 1.280170 6.378016 25 1 0 3.573728 1.139169 7.805309 26 1 0 5.840900 1.400912 6.816984 27 1 0 6.079849 1.809174 4.374451 28 1 0 4.087673 1.955818 2.941731 29 6 0 1.270840 -0.487654 -0.907302 30 1 0 1.062673 -1.473778 -1.344549 31 1 0 1.493148 0.184293 -1.747726 32 1 0 2.175694 -0.576845 -0.299540 33 1 0 -0.837196 0.096865 -0.687979 34 1 0 -0.913636 0.651540 1.574172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340584 0.000000 3 C 2.560242 1.513265 0.000000 4 H 2.742218 2.141568 1.100083 0.000000 5 C 3.402679 2.527318 1.545756 2.166978 0.000000 6 H 3.248318 2.791268 2.191346 2.515061 1.096694 7 H 4.376291 3.485408 2.198305 2.524926 1.096222 8 H 3.777265 2.787644 2.194953 3.087948 1.096925 9 Si 4.067901 2.841597 1.920957 2.431207 2.886605 10 C 4.900597 3.573802 3.135384 4.023832 3.578085 11 H 5.883573 4.574785 4.092463 4.869690 4.574594 12 H 4.547431 3.309559 3.362921 4.323504 3.930667 13 H 5.226022 3.906370 3.350436 4.310797 3.290221 14 C 4.353486 3.448645 3.106530 3.215134 4.487414 15 H 5.407843 4.455327 4.068899 4.223754 5.333331 16 H 4.457304 3.781464 3.338302 3.069719 4.765957 17 H 3.886375 3.127868 3.295084 3.519574 4.747155 18 C 5.562843 4.440551 3.101439 3.182524 3.514652 19 C 5.925382 5.024149 3.649712 3.278620 4.150754 20 C 7.225598 6.354550 4.925699 4.514000 5.175909 21 C 8.098172 7.095841 5.633092 5.439962 5.625840 22 C 7.854187 6.711709 5.305892 5.391784 5.182837 23 C 6.672872 5.465380 4.144964 4.404239 4.157457 24 H 6.785773 5.498230 4.337361 4.839134 4.234672 25 H 8.730777 7.545761 6.173985 6.357172 5.899122 26 H 9.118176 8.147031 6.669611 6.428722 6.581988 27 H 7.702954 6.973180 5.584624 4.991710 5.888653 28 H 5.400254 4.683466 3.449116 2.813178 4.224465 29 C 1.503216 2.552103 3.178158 2.844782 3.863244 30 H 2.152964 3.269722 3.929361 3.689813 4.266214 31 H 2.157525 3.260845 3.941847 3.472674 4.838888 32 H 2.173467 2.742767 2.798549 2.178319 3.396804 33 H 1.091012 2.082753 3.513496 3.803971 4.293793 34 H 2.071647 1.092099 2.219455 3.071007 3.043277 6 7 8 9 10 6 H 0.000000 7 H 1.776167 0.000000 8 H 1.764791 1.771768 0.000000 9 Si 3.865351 3.037578 3.143253 0.000000 10 C 4.604862 3.834107 3.199672 1.895004 0.000000 11 H 5.632463 4.680689 4.222478 2.509477 1.096464 12 H 4.828916 4.442233 3.449065 2.503989 1.096494 13 H 4.302596 3.453423 2.679032 2.522915 1.096089 14 C 5.291038 4.752986 4.834343 1.894128 3.096632 15 H 6.220830 5.488058 5.581937 2.507206 3.286791 16 H 5.446664 4.952879 5.323985 2.513729 4.058172 17 H 5.448441 5.233674 4.995587 2.505990 3.337297 18 C 4.475927 3.018498 3.944506 1.896051 3.100805 19 C 4.906231 3.563090 4.847739 2.878955 4.419371 20 C 5.863195 4.384167 5.859859 4.193420 5.542278 21 C 6.391906 4.716381 6.117607 4.727158 5.671226 22 C 6.076979 4.321701 5.440014 4.210478 4.727901 23 C 5.156939 3.484580 4.331026 2.902425 3.345368 24 H 5.285871 3.699913 4.126544 3.032648 2.810980 25 H 6.791976 5.020010 6.011293 5.058028 5.253680 26 H 7.288057 5.616928 7.076995 5.814215 6.714116 27 H 6.448696 5.115994 6.678166 5.033019 6.520330 28 H 4.840665 3.833628 5.054563 2.992598 4.781252 29 C 3.416398 4.656781 4.529631 4.856740 6.031818 30 H 3.570938 5.080693 4.850543 5.735315 6.770434 31 H 4.473158 5.580698 5.526230 5.397081 6.667599 32 H 2.964436 3.991003 4.263423 4.490767 5.876952 33 H 4.119862 5.325342 4.472070 4.835665 5.396788 34 H 3.459319 4.005509 2.912941 2.959634 3.096340 11 12 13 14 15 11 H 0.000000 12 H 1.765748 0.000000 13 H 1.770185 1.767043 0.000000 14 C 3.322743 3.290726 4.063149 0.000000 15 H 3.139448 3.552986 4.311416 1.096301 0.000000 16 H 4.319235 4.314266 4.937432 1.096562 1.768458 17 H 3.669759 3.159630 4.337287 1.096199 1.774060 18 C 3.307750 4.055744 3.348972 3.089977 3.330519 19 C 4.631774 5.288779 4.716504 3.546065 3.837429 20 C 5.627208 6.497329 5.708789 4.855498 4.991852 21 C 5.612463 6.723341 5.660835 5.637146 5.627486 22 C 4.589784 5.818708 4.593400 5.373055 5.303806 23 C 3.300205 4.430991 3.284836 4.223983 4.233608 24 H 2.661931 3.898222 2.566173 4.472334 4.423331 25 H 5.005843 6.347375 4.979773 6.276960 6.126098 26 H 6.606913 7.778355 6.656039 6.676096 6.620078 27 H 6.629972 7.429219 6.729518 5.474139 5.639682 28 H 5.101770 5.490905 5.209291 3.247932 3.717846 29 C 6.999685 5.851907 6.313594 5.089951 6.184023 30 H 7.790907 6.554598 6.922411 6.130232 7.223927 31 H 7.562296 6.443866 7.083717 5.253500 6.318027 32 H 6.816656 5.898988 6.110617 4.884389 5.969700 33 H 6.352031 4.837506 5.749412 4.948533 5.939266 34 H 4.077046 2.547014 3.465169 3.535548 4.392289 16 17 18 19 20 16 H 0.000000 17 H 1.766983 0.000000 18 C 3.283150 4.048222 0.000000 19 C 3.280217 4.561107 1.408583 0.000000 20 C 4.538664 5.903558 2.447754 1.395049 0.000000 21 C 5.538301 6.693545 2.831277 2.417141 1.396596 22 C 5.549009 6.370041 2.446617 2.782392 2.412799 23 C 4.572442 5.147511 1.406616 2.403140 2.784312 24 H 5.043195 5.261262 2.163703 3.396909 3.871720 25 H 6.541762 7.242544 3.426315 3.869697 3.400130 26 H 6.524484 7.744128 3.918354 3.403475 2.158361 27 H 4.962710 6.500166 3.427960 2.154928 1.087317 28 H 2.688620 4.178903 2.167029 1.088878 2.140750 29 C 4.879270 4.793080 6.005738 6.039528 7.216910 30 H 5.961277 5.813971 6.840225 6.896166 8.011476 31 H 4.898590 4.874467 6.555193 6.458435 7.634055 32 H 4.560159 4.827531 5.339170 5.219280 6.308666 33 H 5.142888 4.275063 6.473065 6.916298 8.244418 34 H 4.137169 3.049308 4.745432 5.558556 6.902657 21 22 23 24 25 21 C 0.000000 22 C 1.395085 0.000000 23 C 2.418455 1.396908 0.000000 24 H 3.394552 2.142824 1.087603 0.000000 25 H 2.156050 1.087323 2.155793 2.460457 0.000000 26 H 1.087077 2.157480 3.405063 4.290595 2.487040 27 H 2.157477 3.399929 3.871612 4.959037 4.301203 28 H 3.394068 3.871051 3.398093 4.310505 4.958372 29 C 8.228374 8.218749 7.200981 7.502885 9.157481 30 H 8.972085 8.944535 7.955280 8.214879 9.841382 31 H 8.750594 8.837872 7.838205 8.199710 9.823496 32 H 7.345447 7.443149 6.539090 6.956987 8.401654 33 H 9.093735 8.780847 7.543444 7.559425 9.626973 34 H 7.510116 6.947899 5.612571 5.446379 7.694237 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.289441 2.458242 0.000000 29 C 9.171517 7.503260 5.359120 0.000000 30 H 9.884630 8.285939 6.267771 1.098616 0.000000 31 H 9.681805 7.820429 5.644543 1.098747 1.759846 32 H 8.245615 6.540773 4.536065 1.093660 1.770691 33 H 10.130250 8.741036 6.394125 2.198540 2.550981 34 H 8.583262 7.621713 5.346443 3.496772 4.116031 31 32 33 34 31 H 0.000000 32 H 1.772693 0.000000 33 H 2.561485 3.111635 0.000000 34 H 4.128672 3.816240 2.330416 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0156924 0.3311408 0.3060631 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0637002123 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000143 0.000463 0.000069 Rot= 1.000000 -0.000030 -0.000027 -0.000050 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) = -796.939053240 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961960 0.003043959 -0.000763921 2 6 -0.001498889 -0.005417548 0.001046613 3 6 0.000340436 0.005722830 0.000205714 4 1 0.000159677 -0.003298152 -0.000486303 5 6 -0.000007703 -0.000038259 0.000020132 6 1 0.000010102 0.000013757 -0.000007368 7 1 0.000010617 -0.000003963 0.000003192 8 1 0.000015377 0.000015866 -0.000014478 9 14 0.000033071 -0.000036296 -0.000038750 10 6 0.000001137 -0.000019790 0.000002807 11 1 -0.000002783 0.000002691 -0.000002061 12 1 -0.000006948 -0.000007508 -0.000003512 13 1 -0.000008002 0.000002388 0.000001739 14 6 -0.000013171 0.000008652 0.000007870 15 1 0.000000937 0.000000742 -0.000001406 16 1 0.000002420 0.000000060 0.000002642 17 1 0.000000294 -0.000000340 0.000003063 18 6 -0.000019612 0.000005943 0.000018675 19 6 0.000008945 0.000004186 -0.000002708 20 6 -0.000004098 0.000001730 0.000001691 21 6 -0.000007627 -0.000002535 0.000004126 22 6 -0.000000344 0.000002814 0.000004622 23 6 -0.000002990 -0.000007970 -0.000002837 24 1 -0.000005088 -0.000005267 -0.000002612 25 1 -0.000004370 -0.000005554 0.000001189 26 1 -0.000002928 -0.000002149 0.000004859 27 1 -0.000001003 0.000001265 0.000007373 28 1 -0.000001611 -0.000002252 0.000005154 29 6 -0.000003309 0.000004501 0.000003395 30 1 0.000004290 0.000014586 0.000006129 31 1 0.000017285 0.000007620 -0.000013563 32 1 0.000010826 -0.000004901 0.000002300 33 1 0.000005202 -0.000002663 -0.000005839 34 1 0.000007897 0.000001558 -0.000007927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722830 RMS 0.000926335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590275 RMS 0.000310752 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= -1.71D-06 DEPred=-1.55D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 5.9858D-02 Trust test= 1.11D+00 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00105 0.00159 0.00165 0.00241 0.00274 Eigenvalues --- 0.00691 0.01023 0.01492 0.01950 0.01994 Eigenvalues --- 0.02074 0.02092 0.02137 0.02143 0.02145 Eigenvalues --- 0.02158 0.02211 0.02704 0.03241 0.03500 Eigenvalues --- 0.03561 0.04171 0.04638 0.05209 0.05370 Eigenvalues --- 0.05420 0.05503 0.05705 0.05804 0.05839 Eigenvalues --- 0.07166 0.07274 0.09352 0.11959 0.13291 Eigenvalues --- 0.14322 0.15841 0.15947 0.15973 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16008 0.16046 0.16064 0.16128 0.16132 Eigenvalues --- 0.16262 0.16383 0.16979 0.17271 0.17573 Eigenvalues --- 0.19201 0.19791 0.19976 0.20009 0.21998 Eigenvalues --- 0.22009 0.22417 0.23436 0.24083 0.24571 Eigenvalues --- 0.29079 0.32277 0.32832 0.33827 0.33875 Eigenvalues --- 0.33931 0.34043 0.34071 0.34089 0.34099 Eigenvalues --- 0.34106 0.34130 0.34205 0.34446 0.34586 Eigenvalues --- 0.34611 0.34819 0.34944 0.35013 0.35112 Eigenvalues --- 0.35126 0.35128 0.35154 0.41330 0.41467 Eigenvalues --- 0.44810 0.45533 0.46272 0.46337 0.58445 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.74996526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10821 -0.10821 Iteration 1 RMS(Cart)= 0.00091219 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53334 -0.00003 0.00000 -0.00006 -0.00006 2.53328 R2 2.84067 0.00000 0.00001 0.00000 0.00001 2.84068 R3 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R4 2.85966 0.00005 0.00002 0.00016 0.00018 2.85983 R5 2.06377 -0.00001 0.00000 -0.00002 -0.00002 2.06375 R6 2.07886 0.00000 0.00000 0.00000 0.00001 2.07886 R7 2.92106 0.00002 0.00002 0.00005 0.00007 2.92112 R8 3.63008 -0.00004 -0.00006 -0.00018 -0.00024 3.62985 R9 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07243 R10 2.07156 0.00001 0.00001 0.00002 0.00004 2.07160 R11 2.07289 -0.00002 -0.00001 -0.00005 -0.00006 2.07283 R12 3.58104 0.00001 -0.00001 0.00006 0.00004 3.58108 R13 3.57938 0.00000 0.00001 0.00002 0.00003 3.57942 R14 3.58302 0.00000 -0.00002 -0.00001 -0.00003 3.58299 R15 2.07202 0.00000 0.00000 0.00001 0.00001 2.07202 R16 2.07207 0.00000 0.00000 0.00001 0.00002 2.07209 R17 2.07131 0.00000 0.00000 -0.00001 -0.00001 2.07130 R18 2.07171 0.00000 0.00001 -0.00001 0.00000 2.07171 R19 2.07220 0.00000 0.00000 0.00001 0.00000 2.07221 R20 2.07152 0.00000 0.00000 0.00000 -0.00001 2.07151 R21 2.66184 0.00001 0.00001 0.00002 0.00003 2.66186 R22 2.65812 -0.00001 -0.00001 -0.00001 -0.00002 2.65810 R23 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R24 2.05768 0.00000 0.00000 -0.00001 -0.00001 2.05767 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63633 0.00000 0.00000 0.00000 -0.00001 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07608 -0.00001 0.00001 -0.00004 -0.00003 2.07605 R33 2.07633 0.00001 0.00000 0.00004 0.00004 2.07637 R34 2.06672 0.00001 0.00001 0.00002 0.00003 2.06674 A1 2.22619 -0.00002 -0.00003 -0.00011 -0.00014 2.22605 A2 2.05064 0.00002 0.00002 0.00007 0.00009 2.05074 A3 2.00625 0.00001 0.00001 0.00004 0.00005 2.00630 A4 2.22460 -0.00001 -0.00005 -0.00017 -0.00022 2.22438 A5 2.03154 0.00012 0.00007 0.00005 0.00012 2.03166 A6 2.02270 -0.00001 0.00004 0.00012 0.00015 2.02285 A7 1.90311 0.00002 -0.00005 -0.00003 -0.00008 1.90303 A8 1.94453 -0.00026 -0.00002 0.00018 0.00016 1.94469 A9 1.93937 0.00030 0.00006 -0.00016 -0.00010 1.93927 A10 1.89900 -0.00089 -0.00019 0.00001 -0.00017 1.89882 A11 1.81223 0.00091 0.00020 -0.00006 0.00014 1.81237 A12 1.95993 -0.00003 0.00000 0.00005 0.00005 1.95998 A13 1.93570 -0.00001 -0.00002 -0.00007 -0.00009 1.93560 A14 1.94586 0.00001 0.00000 0.00002 0.00002 1.94587 A15 1.94045 -0.00002 0.00006 -0.00011 -0.00005 1.94040 A16 1.88816 0.00000 -0.00002 0.00001 -0.00001 1.88814 A17 1.86970 0.00002 -0.00001 0.00012 0.00011 1.86981 A18 1.88104 0.00001 0.00000 0.00004 0.00004 1.88108 A19 1.92857 -0.00001 -0.00005 -0.00008 -0.00013 1.92844 A20 1.90292 -0.00001 0.00002 -0.00002 -0.00001 1.90292 A21 1.89693 0.00002 0.00003 0.00021 0.00023 1.89717 A22 1.91321 0.00000 -0.00001 -0.00005 -0.00006 1.91316 A23 1.91560 -0.00001 0.00003 -0.00006 -0.00003 1.91557 A24 1.90635 0.00000 -0.00002 0.00001 -0.00001 1.90635 A25 1.94118 -0.00001 0.00004 -0.00006 -0.00001 1.94116 A26 1.93406 0.00000 -0.00005 0.00002 -0.00004 1.93402 A27 1.95905 0.00001 0.00001 0.00010 0.00010 1.95915 A28 1.87199 0.00000 0.00000 -0.00002 -0.00002 1.87197 A29 1.87934 0.00000 0.00001 -0.00001 0.00000 1.87933 A30 1.87445 -0.00001 -0.00001 -0.00003 -0.00004 1.87441 A31 1.93942 0.00001 -0.00003 0.00005 0.00002 1.93944 A32 1.94765 0.00000 0.00000 -0.00002 -0.00002 1.94763 A33 1.93794 0.00000 0.00003 -0.00002 0.00001 1.93795 A34 1.87628 0.00000 -0.00001 -0.00001 -0.00002 1.87626 A35 1.88541 0.00000 -0.00001 0.00001 0.00000 1.88540 A36 1.87414 0.00000 0.00001 0.00000 0.00001 1.87415 A37 2.10274 0.00000 -0.00003 0.00001 -0.00002 2.10273 A38 2.13459 0.00000 0.00002 -0.00002 0.00001 2.13460 A39 2.04583 0.00000 0.00001 0.00000 0.00001 2.04584 A40 2.12290 0.00000 -0.00001 -0.00001 -0.00001 2.12288 A41 2.09157 0.00000 0.00001 -0.00001 0.00000 2.09157 A42 2.06872 0.00000 0.00000 0.00001 0.00001 2.06873 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09368 A44 2.09380 0.00000 0.00000 0.00001 0.00002 2.09382 A45 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09568 A46 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A47 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09827 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09247 0.00000 0.00000 0.00000 0.00001 2.09248 A52 2.12138 0.00000 0.00000 0.00000 0.00000 2.12138 A53 2.09075 0.00000 -0.00001 -0.00001 -0.00002 2.09072 A54 2.07106 0.00000 0.00001 0.00001 0.00003 2.07108 A55 1.93245 -0.00001 0.00001 -0.00012 -0.00011 1.93234 A56 1.93868 0.00002 0.00002 0.00014 0.00017 1.93885 A57 1.96677 0.00000 -0.00001 0.00002 0.00000 1.96677 A58 1.85756 0.00000 -0.00001 0.00001 0.00000 1.85756 A59 1.88046 0.00000 -0.00002 -0.00004 -0.00006 1.88040 A60 1.88340 -0.00001 0.00001 -0.00002 -0.00001 1.88339 D1 -0.06686 0.00067 0.00053 0.00024 0.00078 -0.06609 D2 -3.10355 -0.00065 -0.00009 0.00023 0.00014 -3.10341 D3 3.09057 0.00066 0.00041 0.00003 0.00044 3.09101 D4 0.05388 -0.00065 -0.00022 0.00002 -0.00020 0.05369 D5 2.13450 -0.00001 -0.00001 0.00108 0.00107 2.13557 D6 -2.08871 0.00000 0.00000 0.00111 0.00111 -2.08761 D7 0.02702 0.00001 0.00002 0.00120 0.00123 0.02824 D8 -1.02259 0.00000 0.00012 0.00128 0.00140 -1.02119 D9 1.03738 0.00000 0.00013 0.00131 0.00144 1.03882 D10 -3.13007 0.00001 0.00015 0.00141 0.00156 -3.12851 D11 0.52360 -0.00259 0.00000 0.00000 0.00000 0.52360 D12 -1.57267 -0.00133 0.00028 -0.00011 0.00017 -1.57250 D13 2.51074 -0.00133 0.00025 -0.00018 0.00006 2.51081 D14 -2.72245 -0.00128 0.00062 0.00000 0.00063 -2.72182 D15 1.46447 -0.00002 0.00090 -0.00010 0.00080 1.46528 D16 -0.73530 -0.00001 0.00087 -0.00018 0.00069 -0.73460 D17 1.04802 -0.00030 -0.00016 0.00007 -0.00010 1.04793 D18 -3.12987 -0.00030 -0.00021 0.00005 -0.00016 -3.13004 D19 -1.03037 -0.00030 -0.00018 0.00004 -0.00014 -1.03051 D20 -1.05067 0.00042 0.00003 -0.00001 0.00002 -1.05065 D21 1.05462 0.00042 -0.00002 -0.00003 -0.00004 1.05458 D22 -3.12906 0.00042 0.00002 -0.00004 -0.00002 -3.12908 D23 -3.04678 -0.00013 -0.00010 0.00003 -0.00007 -3.04685 D24 -0.94149 -0.00013 -0.00015 0.00002 -0.00013 -0.94162 D25 1.15801 -0.00013 -0.00012 0.00001 -0.00011 1.15790 D26 1.12367 -0.00027 0.00013 0.00043 0.00056 1.12424 D27 -0.98014 -0.00026 0.00016 0.00056 0.00072 -0.97942 D28 -3.05657 -0.00027 0.00016 0.00044 0.00059 -3.05598 D29 -3.11605 0.00040 0.00021 0.00028 0.00049 -3.11556 D30 1.06333 0.00040 0.00024 0.00041 0.00065 1.06398 D31 -1.01311 0.00040 0.00024 0.00029 0.00053 -1.01258 D32 -1.06753 -0.00013 0.00011 0.00028 0.00039 -1.06714 D33 3.11184 -0.00013 0.00014 0.00041 0.00055 3.11239 D34 1.03541 -0.00013 0.00014 0.00028 0.00042 1.03583 D35 3.11824 0.00001 0.00021 0.00071 0.00092 3.11916 D36 -1.08428 0.00001 0.00020 0.00066 0.00087 -1.08342 D37 1.01136 0.00001 0.00016 0.00070 0.00086 1.01222 D38 -1.06730 0.00000 0.00020 0.00060 0.00080 -1.06650 D39 1.01337 0.00000 0.00019 0.00055 0.00074 1.01411 D40 3.10901 0.00000 0.00015 0.00059 0.00074 3.10975 D41 1.02649 0.00000 0.00019 0.00055 0.00073 1.02722 D42 3.10715 0.00000 0.00018 0.00050 0.00068 3.10783 D43 -1.08039 0.00000 0.00014 0.00054 0.00067 -1.07971 D44 3.10844 -0.00001 -0.00013 -0.00028 -0.00041 3.10804 D45 -1.08078 -0.00001 -0.00016 -0.00028 -0.00043 -1.08121 D46 1.00945 -0.00001 -0.00011 -0.00031 -0.00042 1.00903 D47 0.99523 0.00000 -0.00007 -0.00014 -0.00021 0.99503 D48 3.08919 0.00000 -0.00010 -0.00013 -0.00023 3.08896 D49 -1.10376 0.00000 -0.00006 -0.00017 -0.00022 -1.10398 D50 -1.10419 0.00001 -0.00009 -0.00004 -0.00013 -1.10432 D51 0.98977 0.00001 -0.00012 -0.00003 -0.00016 0.98961 D52 3.08000 0.00001 -0.00008 -0.00007 -0.00015 3.07986 D53 1.13342 0.00000 -0.00037 0.00044 0.00007 1.13349 D54 -2.00174 0.00000 -0.00043 0.00040 -0.00003 -2.00177 D55 -3.03882 0.00000 -0.00040 0.00043 0.00003 -3.03879 D56 0.10920 0.00000 -0.00045 0.00039 -0.00006 0.10914 D57 -0.94086 0.00000 -0.00040 0.00034 -0.00006 -0.94092 D58 2.20716 0.00000 -0.00045 0.00030 -0.00015 2.20701 D59 -3.13452 0.00000 -0.00006 -0.00010 -0.00016 -3.13468 D60 0.00984 0.00000 -0.00007 -0.00012 -0.00019 0.00964 D61 0.00096 0.00000 -0.00001 -0.00006 -0.00007 0.00089 D62 -3.13787 0.00000 -0.00002 -0.00008 -0.00010 -3.13797 D63 3.13562 0.00000 0.00004 0.00016 0.00021 3.13582 D64 -0.00783 0.00000 0.00009 0.00003 0.00012 -0.00771 D65 0.00026 0.00000 -0.00001 0.00012 0.00011 0.00037 D66 3.13999 0.00000 0.00004 -0.00001 0.00003 3.14002 D67 -0.00130 0.00000 0.00001 -0.00001 0.00001 -0.00129 D68 -3.14098 0.00000 -0.00001 0.00002 0.00001 -3.14097 D69 3.13757 0.00000 0.00002 0.00001 0.00004 3.13760 D70 -0.00212 0.00000 0.00000 0.00004 0.00004 -0.00207 D71 0.00039 0.00000 0.00000 0.00002 0.00002 0.00041 D72 -3.14028 0.00000 -0.00001 0.00003 0.00002 -3.14026 D73 3.14007 0.00000 0.00002 -0.00001 0.00001 3.14009 D74 -0.00060 0.00000 0.00001 0.00000 0.00001 -0.00059 D75 0.00080 0.00000 -0.00002 0.00004 0.00002 0.00082 D76 -3.14030 0.00000 -0.00003 -0.00001 -0.00004 -3.14034 D77 3.14147 0.00000 -0.00001 0.00003 0.00002 3.14150 D78 0.00037 0.00000 -0.00001 -0.00002 -0.00003 0.00033 D79 -0.00114 0.00000 0.00003 -0.00011 -0.00009 -0.00123 D80 -3.14090 0.00000 -0.00003 0.00002 -0.00001 -3.14090 D81 3.13997 0.00000 0.00003 -0.00006 -0.00003 3.13994 D82 0.00021 0.00000 -0.00002 0.00007 0.00005 0.00026 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005292 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-7.471150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089593 0.005700 -0.119554 2 6 0 0.057653 0.352013 1.175101 3 6 0 1.184002 0.256279 2.181297 4 1 0 2.143939 0.378031 1.657955 5 6 0 1.180679 -1.110069 2.904176 6 1 0 1.302530 -1.931807 2.188203 7 1 0 1.989074 -1.176214 3.641650 8 1 0 0.232882 -1.277732 3.430241 9 14 0 1.140614 1.731409 3.410811 10 6 0 -0.438487 1.676763 4.457033 11 1 0 -0.464791 2.501345 5.179261 12 1 0 -1.328769 1.770444 3.823833 13 1 0 -0.532471 0.739823 5.018022 14 6 0 1.199665 3.352473 2.432829 15 1 0 1.142299 4.219470 3.101335 16 1 0 2.127728 3.441931 1.855638 17 1 0 0.365859 3.414966 1.723952 18 6 0 2.660810 1.627224 4.539128 19 6 0 3.956843 1.773032 4.006980 20 6 0 5.092259 1.692582 4.813525 21 6 0 4.958890 1.463817 6.184789 22 6 0 3.686832 1.316657 6.738385 23 6 0 2.555592 1.397247 5.922813 24 1 0 1.574830 1.279865 6.378016 25 1 0 3.574162 1.139470 7.805239 26 1 0 5.841206 1.401718 6.816770 27 1 0 6.079940 1.809820 4.374208 28 1 0 4.087638 1.955855 2.941563 29 6 0 1.271136 -0.488174 -0.906780 30 1 0 1.061624 -1.473515 -1.345103 31 1 0 1.495695 0.184077 -1.746386 32 1 0 2.175147 -0.579646 -0.298079 33 1 0 -0.836475 0.098524 -0.688838 34 1 0 -0.913542 0.653268 1.573449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340554 0.000000 3 C 2.560163 1.513359 0.000000 4 H 2.741989 2.141592 1.100087 0.000000 5 C 3.402698 2.527562 1.545791 2.166882 0.000000 6 H 3.248213 2.791402 2.191304 2.514852 1.096685 7 H 4.376255 3.485646 2.198365 2.524818 1.096242 8 H 3.777404 2.787908 2.194922 3.087830 1.096894 9 Si 4.067701 2.841467 1.920832 2.431213 2.886569 10 C 4.900660 3.573820 3.135158 4.023738 3.577638 11 H 5.883284 4.574481 4.092265 4.869654 4.574484 12 H 4.547128 3.309062 3.362237 4.323140 3.929434 13 H 5.226910 3.907260 3.350687 4.310930 3.290187 14 C 4.352908 3.448019 3.106435 3.215492 4.487406 15 H 5.407234 4.454667 4.068796 4.224132 5.333324 16 H 4.456799 3.780996 3.338421 3.070313 4.766239 17 H 3.885606 3.126965 3.294819 3.519787 4.746873 18 C 5.562717 4.440639 3.101584 3.182578 3.515200 19 C 5.925147 5.024194 3.649974 3.278806 4.151571 20 C 7.225476 6.354724 4.926060 4.514229 5.176961 21 C 8.098203 7.096140 5.633460 5.440138 5.626916 22 C 7.854302 6.712050 5.306187 5.391874 5.183721 23 C 6.672912 5.465618 4.145119 4.404234 4.158027 24 H 6.785856 5.498459 4.337387 4.839025 4.234939 25 H 8.730980 7.546169 6.174271 6.357235 5.899967 26 H 9.118251 8.147380 6.670022 6.428926 6.583159 27 H 7.702792 6.973337 5.585031 4.992009 5.889780 28 H 5.399806 4.683319 3.449299 2.813386 4.225127 29 C 1.503222 2.551996 3.177738 2.844286 3.862424 30 H 2.152879 3.269853 3.929715 3.690255 4.266455 31 H 2.157666 3.260561 3.940693 3.470933 4.837538 32 H 2.173485 2.742632 2.797935 2.178115 3.394812 33 H 1.091010 2.082784 3.513529 3.803739 4.294107 34 H 2.071687 1.092087 2.219632 3.071007 3.044003 6 7 8 9 10 6 H 0.000000 7 H 1.776168 0.000000 8 H 1.764829 1.771782 0.000000 9 Si 3.865247 3.037670 3.143133 0.000000 10 C 4.604400 3.833716 3.199074 1.895027 0.000000 11 H 5.632290 4.680827 4.222232 2.509491 1.096468 12 H 4.827595 4.441178 3.447469 2.503989 1.096504 13 H 4.302640 3.453083 2.679056 2.523011 1.096083 14 C 5.290939 4.753254 4.834078 1.894145 3.096603 15 H 6.220747 5.488386 5.581618 2.507236 3.286665 16 H 5.446889 4.953415 5.324006 2.513731 4.058144 17 H 5.448015 5.233673 4.995050 2.506014 3.337372 18 C 4.476436 3.019265 3.945027 1.896036 3.100780 19 C 4.907052 3.564215 4.848472 2.878941 4.419360 20 C 5.864347 4.385549 5.860870 4.193402 5.542246 21 C 6.393115 4.717745 6.118723 4.727133 5.671169 22 C 6.077958 4.322795 5.440997 4.210463 4.727844 23 C 5.157526 3.485305 4.331675 2.902410 3.345317 24 H 5.286163 3.700219 4.126924 3.032613 2.810898 25 H 6.792949 5.020993 6.012290 5.058019 5.253620 26 H 7.289417 5.618366 7.078229 5.814191 6.714057 27 H 6.449965 5.117443 6.679233 5.033014 6.520311 28 H 4.841311 3.834572 5.055100 2.992577 4.781250 29 C 3.415257 4.655862 4.528922 4.856457 6.031604 30 H 3.571038 5.080970 4.850676 5.735546 6.770477 31 H 4.471607 5.578956 5.525311 5.396017 6.667202 32 H 2.961654 3.988982 4.261466 4.490779 5.876525 33 H 4.120066 5.325581 4.472630 4.835526 5.397149 34 H 3.459987 4.006200 2.913885 2.959364 3.096493 11 12 13 14 15 11 H 0.000000 12 H 1.765747 0.000000 13 H 1.770181 1.767020 0.000000 14 C 3.322307 3.291001 4.063184 0.000000 15 H 3.138864 3.553296 4.311205 1.096301 0.000000 16 H 4.318834 4.314514 4.937481 1.096564 1.768446 17 H 3.669311 3.160018 4.337544 1.096196 1.774055 18 C 3.308057 4.055725 3.348711 3.089972 3.330596 19 C 4.632012 5.288785 4.716319 3.546071 3.837566 20 C 5.627492 6.497319 5.708516 4.855434 4.991888 21 C 5.612830 6.723301 5.660437 5.637020 5.627404 22 C 4.590243 5.818659 4.592919 5.372929 5.303688 23 C 3.300699 4.430943 3.284354 4.223913 4.233566 24 H 2.662532 3.898128 2.565530 4.472242 4.423234 25 H 5.006357 6.347319 4.979230 6.276816 6.125935 26 H 6.607285 7.778314 6.655626 6.675948 6.619963 27 H 6.630220 7.429228 6.729292 5.474104 5.639762 28 H 5.101907 5.490923 5.209205 3.248036 3.718132 29 C 6.999326 5.851457 6.313814 5.090056 6.184133 30 H 7.790814 6.554017 6.923103 6.130415 7.224085 31 H 7.561602 6.443717 7.083751 5.252828 6.317412 32 H 6.816380 5.898347 6.110083 4.885794 5.971123 33 H 6.351873 4.837548 5.750820 4.947612 5.938279 34 H 4.076597 2.546511 3.466668 3.534103 4.390753 16 17 18 19 20 16 H 0.000000 17 H 1.766990 0.000000 18 C 3.283056 4.048215 0.000000 19 C 3.280116 4.561067 1.408596 0.000000 20 C 4.538476 5.903468 2.447756 1.395047 0.000000 21 C 5.538046 6.693428 2.831266 2.417139 1.396598 22 C 5.548767 6.369953 2.446611 2.782401 2.412806 23 C 4.572277 5.147481 1.406608 2.403151 2.784318 24 H 5.043027 5.261233 2.163682 3.396912 3.871728 25 H 6.541503 7.242455 3.426310 3.869705 3.400133 26 H 6.524203 7.743991 3.918344 3.403471 2.158359 27 H 4.962556 6.500083 3.427972 2.154936 1.087317 28 H 2.688662 4.178902 2.167037 1.088873 2.140752 29 C 4.879592 4.793201 6.005333 6.039132 7.216548 30 H 5.961788 5.813814 6.840772 6.896894 8.012421 31 H 4.897719 4.874261 6.553462 6.456257 7.631730 32 H 4.562216 4.828981 5.338981 5.219489 6.308808 33 H 5.141909 4.273869 6.472987 6.915966 8.244205 34 H 4.135890 3.047375 4.745507 5.558470 6.902746 21 22 23 24 25 21 C 0.000000 22 C 1.395082 0.000000 23 C 2.418451 1.396910 0.000000 24 H 3.394560 2.142843 1.087604 0.000000 25 H 2.156045 1.087322 2.155798 2.460490 0.000000 26 H 1.087078 2.157477 3.405061 4.290608 2.487033 27 H 2.157470 3.399928 3.871618 4.959044 4.301194 28 H 3.394068 3.871056 3.398097 4.310496 4.958376 29 C 8.228010 8.218367 7.200554 7.502429 9.157098 30 H 8.973063 8.945365 7.955867 8.215293 9.842220 31 H 8.748428 8.836015 7.836567 8.198349 9.821729 32 H 7.345238 7.442646 6.538527 6.956177 8.400974 33 H 9.093790 8.781105 7.543655 7.559787 9.627390 34 H 7.510452 6.948387 5.612963 5.446877 7.694874 26 27 28 29 30 26 H 0.000000 27 H 2.487901 0.000000 28 H 4.289441 2.458265 0.000000 29 C 9.171175 7.502947 5.358703 0.000000 30 H 9.885724 8.286996 6.268400 1.098599 0.000000 31 H 9.679554 7.817929 5.642183 1.098766 1.759846 32 H 8.245414 6.541194 4.536701 1.093674 1.770649 33 H 10.130345 8.740696 6.393464 2.198576 2.550445 34 H 8.583659 7.621722 5.346051 3.496747 4.116118 31 32 33 34 31 H 0.000000 32 H 1.772717 0.000000 33 H 2.562176 3.111668 0.000000 34 H 4.128664 3.816110 2.330585 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0157224 0.3311406 0.3060632 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0675466800 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000024 0.000029 0.000016 Rot= 1.000000 -0.000010 -0.000013 -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) = -796.939053333 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 0.000965370 0.003015219 -0.000780812 2 6 -0.001449793 -0.005393840 0.001082069 3 6 0.000335390 0.005682208 0.000181813 4 1 0.000152381 -0.003282197 -0.000486022 5 6 -0.000000280 -0.000012136 0.000007872 6 1 0.000005274 0.000003724 -0.000004591 7 1 0.000001025 0.000000972 -0.000004298 8 1 0.000002444 0.000002300 -0.000006069 9 14 0.000010087 -0.000010483 -0.000015942 10 6 -0.000003054 -0.000008542 -0.000001629 11 1 -0.000002254 0.000000138 -0.000002114 12 1 -0.000003773 -0.000006405 -0.000000444 13 1 -0.000003791 -0.000001941 0.000001466 14 6 -0.000006820 0.000007146 0.000011707 15 1 0.000001114 -0.000000502 0.000000325 16 1 0.000000744 -0.000000237 0.000000724 17 1 -0.000000064 -0.000000805 0.000001963 18 6 -0.000005265 -0.000000576 0.000004682 19 6 0.000002163 0.000001318 0.000005337 20 6 -0.000004301 0.000000838 0.000001825 21 6 -0.000005042 -0.000001295 0.000005438 22 6 -0.000001917 -0.000004082 0.000002483 23 6 -0.000005858 0.000000601 0.000001392 24 1 -0.000003006 -0.000005269 -0.000000481 25 1 -0.000004974 -0.000004983 0.000001827 26 1 -0.000003842 -0.000001770 0.000004562 27 1 -0.000001661 0.000000855 0.000006018 28 1 -0.000001279 0.000001368 0.000003238 29 6 0.000005338 0.000004739 -0.000002065 30 1 0.000004131 0.000007362 -0.000000812 31 1 0.000008877 0.000005677 -0.000005180 32 1 0.000002874 0.000002669 -0.000004843 33 1 0.000005110 0.000000481 -0.000006025 34 1 0.000004651 -0.000002551 -0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682208 RMS 0.000920713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581225 RMS 0.000309531 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= -9.31D-08 DEPred=-7.47D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00104 0.00158 0.00162 0.00240 0.00268 Eigenvalues --- 0.00622 0.01100 0.01487 0.01922 0.01978 Eigenvalues --- 0.02074 0.02091 0.02138 0.02143 0.02145 Eigenvalues --- 0.02157 0.02224 0.02660 0.03231 0.03507 Eigenvalues --- 0.03583 0.04050 0.04636 0.05201 0.05292 Eigenvalues --- 0.05401 0.05481 0.05671 0.05802 0.05840 Eigenvalues --- 0.07138 0.07276 0.09241 0.11880 0.13297 Eigenvalues --- 0.14250 0.15753 0.15877 0.15964 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16020 0.16047 0.16062 0.16122 0.16136 Eigenvalues --- 0.16258 0.16472 0.16874 0.17105 0.17453 Eigenvalues --- 0.18779 0.19757 0.19976 0.20023 0.21997 Eigenvalues --- 0.22010 0.22212 0.23437 0.24325 0.24992 Eigenvalues --- 0.28905 0.32276 0.32579 0.33814 0.33867 Eigenvalues --- 0.33926 0.34047 0.34074 0.34090 0.34095 Eigenvalues --- 0.34106 0.34132 0.34206 0.34449 0.34605 Eigenvalues --- 0.34712 0.34750 0.34843 0.34997 0.35107 Eigenvalues --- 0.35125 0.35128 0.35153 0.41332 0.41478 Eigenvalues --- 0.44809 0.45533 0.46271 0.46339 0.58820 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.37542489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37954 -0.40926 0.02972 Iteration 1 RMS(Cart)= 0.00036046 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53328 0.00000 -0.00002 0.00002 0.00000 2.53328 R2 2.84068 0.00000 0.00000 0.00000 0.00001 2.84068 R3 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R4 2.85983 0.00001 0.00006 0.00000 0.00006 2.85990 R5 2.06375 0.00000 -0.00001 -0.00001 -0.00001 2.06373 R6 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 R7 2.92112 0.00001 0.00002 0.00000 0.00002 2.92115 R8 3.62985 -0.00001 -0.00007 -0.00001 -0.00008 3.62977 R9 2.07243 0.00000 -0.00001 0.00000 -0.00001 2.07243 R10 2.07160 0.00000 0.00001 -0.00001 0.00000 2.07160 R11 2.07283 0.00000 -0.00002 0.00001 -0.00001 2.07281 R12 3.58108 0.00001 0.00002 0.00002 0.00004 3.58112 R13 3.57942 0.00000 0.00001 0.00000 0.00001 3.57943 R14 3.58299 0.00000 -0.00001 0.00000 -0.00001 3.58298 R15 2.07202 0.00000 0.00000 0.00000 0.00001 2.07203 R16 2.07209 0.00000 0.00001 0.00000 0.00001 2.07210 R17 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R18 2.07171 0.00000 0.00000 0.00000 0.00000 2.07170 R19 2.07221 0.00000 0.00000 0.00000 0.00001 2.07221 R20 2.07151 0.00000 0.00000 0.00000 -0.00001 2.07150 R21 2.66186 0.00000 0.00001 0.00000 0.00001 2.66187 R22 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R23 2.63626 0.00000 0.00000 0.00000 -0.00001 2.63625 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63978 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 R33 2.07637 0.00000 0.00001 0.00000 0.00001 2.07638 R34 2.06674 0.00000 0.00001 -0.00002 -0.00001 2.06674 A1 2.22605 0.00001 -0.00004 0.00007 0.00002 2.22608 A2 2.05074 0.00000 0.00003 -0.00001 0.00002 2.05075 A3 2.00630 -0.00001 0.00002 -0.00005 -0.00003 2.00627 A4 2.22438 0.00003 -0.00007 0.00001 -0.00006 2.22432 A5 2.03166 0.00011 0.00003 0.00002 0.00005 2.03171 A6 2.02285 -0.00003 0.00005 -0.00003 0.00002 2.02287 A7 1.90303 0.00002 -0.00002 -0.00004 -0.00005 1.90297 A8 1.94469 -0.00028 0.00007 0.00003 0.00009 1.94478 A9 1.93927 0.00031 -0.00005 -0.00006 -0.00011 1.93916 A10 1.89882 -0.00088 -0.00002 0.00006 0.00004 1.89886 A11 1.81237 0.00090 0.00000 -0.00001 -0.00001 1.81235 A12 1.95998 -0.00003 0.00002 0.00002 0.00004 1.96001 A13 1.93560 0.00000 -0.00003 0.00000 -0.00002 1.93558 A14 1.94587 0.00000 0.00001 -0.00003 -0.00003 1.94585 A15 1.94040 0.00000 -0.00004 0.00002 -0.00002 1.94038 A16 1.88814 0.00000 0.00000 0.00000 0.00000 1.88814 A17 1.86981 0.00000 0.00004 0.00001 0.00005 1.86986 A18 1.88108 0.00000 0.00002 0.00001 0.00002 1.88110 A19 1.92844 0.00000 -0.00004 0.00003 -0.00001 1.92843 A20 1.90292 0.00000 -0.00001 0.00002 0.00001 1.90293 A21 1.89717 0.00001 0.00008 0.00004 0.00012 1.89729 A22 1.91316 0.00000 -0.00002 -0.00003 -0.00005 1.91311 A23 1.91557 0.00000 -0.00002 -0.00004 -0.00006 1.91551 A24 1.90635 0.00000 0.00000 -0.00003 -0.00002 1.90632 A25 1.94116 -0.00001 -0.00002 -0.00004 -0.00006 1.94111 A26 1.93402 0.00000 0.00000 0.00002 0.00002 1.93404 A27 1.95915 0.00001 0.00004 0.00004 0.00007 1.95922 A28 1.87197 0.00000 -0.00001 0.00000 -0.00001 1.87196 A29 1.87933 0.00000 0.00000 0.00000 -0.00001 1.87933 A30 1.87441 0.00000 -0.00001 -0.00001 -0.00002 1.87439 A31 1.93944 0.00000 0.00002 0.00000 0.00001 1.93945 A32 1.94763 0.00000 -0.00001 -0.00001 -0.00002 1.94761 A33 1.93795 0.00000 0.00000 0.00001 0.00000 1.93796 A34 1.87626 0.00000 -0.00001 -0.00001 -0.00001 1.87625 A35 1.88540 0.00000 0.00000 0.00001 0.00001 1.88542 A36 1.87415 0.00000 0.00000 -0.00001 -0.00001 1.87414 A37 2.10273 0.00000 0.00000 0.00001 0.00001 2.10274 A38 2.13460 0.00000 0.00000 -0.00001 -0.00001 2.13458 A39 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 A40 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A41 2.09157 0.00000 0.00000 0.00000 -0.00001 2.09156 A42 2.06873 0.00000 0.00000 0.00000 0.00001 2.06874 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A44 2.09382 0.00000 0.00001 0.00000 0.00001 2.09382 A45 2.09568 0.00000 0.00000 0.00000 -0.00001 2.09568 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08746 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 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A52 2.12138 0.00000 0.00000 0.00000 0.00000 2.12138 A53 2.09072 0.00000 -0.00001 0.00000 0.00000 2.09072 A54 2.07108 0.00000 0.00001 0.00000 0.00000 2.07109 A55 1.93234 -0.00001 -0.00004 -0.00003 -0.00007 1.93227 A56 1.93885 0.00001 0.00006 0.00002 0.00008 1.93893 A57 1.96677 0.00000 0.00000 0.00002 0.00002 1.96680 A58 1.85756 0.00000 0.00000 -0.00001 -0.00001 1.85755 A59 1.88040 0.00000 -0.00002 0.00000 -0.00002 1.88038 A60 1.88339 0.00000 0.00000 0.00000 0.00000 1.88339 D1 -0.06609 0.00065 0.00015 0.00011 0.00025 -0.06583 D2 -3.10341 -0.00065 0.00008 0.00007 0.00015 -3.10326 D3 3.09101 0.00065 0.00006 0.00004 0.00009 3.09110 D4 0.05369 -0.00065 -0.00001 0.00000 -0.00001 0.05367 D5 2.13557 0.00000 0.00041 -0.00018 0.00023 2.13580 D6 -2.08761 0.00000 0.00042 -0.00020 0.00022 -2.08738 D7 0.02824 0.00000 0.00046 -0.00017 0.00029 0.02853 D8 -1.02119 0.00000 0.00050 -0.00011 0.00039 -1.02080 D9 1.03882 0.00000 0.00051 -0.00013 0.00038 1.03921 D10 -3.12851 0.00000 0.00055 -0.00010 0.00045 -3.12806 D11 0.52360 -0.00258 0.00000 0.00000 0.00000 0.52360 D12 -1.57250 -0.00133 -0.00001 -0.00007 -0.00008 -1.57257 D13 2.51081 -0.00132 -0.00004 -0.00007 -0.00011 2.51070 D14 -2.72182 -0.00128 0.00007 0.00004 0.00011 -2.72171 D15 1.46528 -0.00002 0.00006 -0.00003 0.00003 1.46531 D16 -0.73460 -0.00001 0.00002 -0.00003 0.00000 -0.73460 D17 1.04793 -0.00030 0.00001 0.00010 0.00011 1.04804 D18 -3.13004 -0.00030 0.00000 0.00008 0.00008 -3.12996 D19 -1.03051 -0.00030 0.00000 0.00008 0.00007 -1.03044 D20 -1.05065 0.00042 0.00000 0.00009 0.00009 -1.05055 D21 1.05458 0.00042 -0.00001 0.00007 0.00006 1.05464 D22 -3.12908 0.00042 -0.00001 0.00007 0.00005 -3.12903 D23 -3.04685 -0.00012 0.00000 0.00006 0.00006 -3.04678 D24 -0.94162 -0.00012 -0.00001 0.00004 0.00003 -0.94159 D25 1.15790 -0.00012 -0.00001 0.00003 0.00002 1.15792 D26 1.12424 -0.00027 0.00018 0.00011 0.00029 1.12453 D27 -0.97942 -0.00027 0.00023 0.00012 0.00034 -0.97907 D28 -3.05598 -0.00027 0.00018 0.00011 0.00030 -3.05568 D29 -3.11556 0.00040 0.00013 0.00004 0.00017 -3.11539 D30 1.06398 0.00040 0.00018 0.00004 0.00022 1.06420 D31 -1.01258 0.00040 0.00013 0.00004 0.00017 -1.01241 D32 -1.06714 -0.00012 0.00012 0.00011 0.00023 -1.06691 D33 3.11239 -0.00012 0.00017 0.00011 0.00028 3.11267 D34 1.03583 -0.00013 0.00012 0.00011 0.00023 1.03607 D35 3.11916 0.00000 0.00029 0.00031 0.00061 3.11977 D36 -1.08342 0.00000 0.00027 0.00029 0.00057 -1.08285 D37 1.01222 0.00001 0.00028 0.00032 0.00060 1.01283 D38 -1.06650 0.00000 0.00025 0.00034 0.00059 -1.06592 D39 1.01411 0.00000 0.00023 0.00032 0.00055 1.01466 D40 3.10975 0.00000 0.00024 0.00034 0.00058 3.11033 D41 1.02722 0.00000 0.00023 0.00027 0.00049 1.02772 D42 3.10783 0.00000 0.00021 0.00025 0.00046 3.10829 D43 -1.07971 0.00000 0.00022 0.00027 0.00049 -1.07922 D44 3.10804 0.00000 -0.00012 0.00009 -0.00003 3.10800 D45 -1.08121 0.00000 -0.00012 0.00007 -0.00005 -1.08126 D46 1.00903 0.00000 -0.00013 0.00007 -0.00006 1.00897 D47 0.99503 0.00000 -0.00006 0.00005 0.00000 0.99502 D48 3.08896 0.00000 -0.00006 0.00004 -0.00002 3.08894 D49 -1.10398 0.00000 -0.00007 0.00003 -0.00003 -1.10401 D50 -1.10432 0.00001 -0.00002 0.00013 0.00011 -1.10422 D51 0.98961 0.00001 -0.00003 0.00012 0.00009 0.98970 D52 3.07986 0.00000 -0.00003 0.00011 0.00008 3.07993 D53 1.13349 0.00000 0.00013 0.00004 0.00016 1.13365 D54 -2.00177 0.00000 0.00011 0.00000 0.00011 -2.00166 D55 -3.03879 0.00000 0.00012 0.00008 0.00020 -3.03859 D56 0.10914 0.00000 0.00010 0.00004 0.00014 0.10928 D57 -0.94092 0.00000 0.00009 0.00001 0.00009 -0.94082 D58 2.20701 0.00000 0.00007 -0.00003 0.00004 2.20705 D59 -3.13468 0.00000 -0.00005 0.00000 -0.00004 -3.13472 D60 0.00964 0.00000 -0.00005 0.00000 -0.00005 0.00959 D61 0.00089 0.00000 -0.00003 0.00004 0.00001 0.00090 D62 -3.13797 0.00000 -0.00003 0.00004 0.00000 -3.13797 D63 3.13582 0.00000 0.00007 -0.00005 0.00002 3.13584 D64 -0.00771 0.00000 0.00002 0.00005 0.00007 -0.00764 D65 0.00037 0.00000 0.00005 -0.00008 -0.00003 0.00034 D66 3.14002 0.00000 0.00000 0.00002 0.00002 3.14004 D67 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D68 -3.14097 0.00000 0.00001 -0.00002 -0.00001 -3.14098 D69 3.13760 0.00000 0.00001 0.00001 0.00001 3.13762 D70 -0.00207 0.00000 0.00002 -0.00002 0.00000 -0.00207 D71 0.00041 0.00000 0.00001 -0.00001 0.00000 0.00041 D72 -3.14026 0.00000 0.00001 -0.00002 -0.00001 -3.14027 D73 3.14009 0.00000 0.00000 0.00002 0.00002 3.14010 D74 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00058 D75 0.00082 0.00000 0.00001 -0.00004 -0.00002 0.00080 D76 -3.14034 0.00000 -0.00001 -0.00001 -0.00002 -3.14036 D77 3.14150 0.00000 0.00001 -0.00002 -0.00001 3.14149 D78 0.00033 0.00000 -0.00001 0.00000 -0.00001 0.00032 D79 -0.00123 0.00000 -0.00004 0.00008 0.00004 -0.00119 D80 -3.14090 0.00000 0.00000 -0.00002 -0.00001 -3.14091 D81 3.13994 0.00000 -0.00002 0.00006 0.00004 3.13997 D82 0.00026 0.00000 0.00002 -0.00004 -0.00001 0.00025 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.161275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3406 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5134 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1001 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5458 -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) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,10) 1.895 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8941 -DE/DX = 0.0 ! ! R14 R(9,18) 1.896 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -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) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -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) 1.0986 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.5435 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.4985 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.9526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4476 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.4055 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.9007 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.0353 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4224 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.1119 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.7944 -DE/DX = -0.0009 ! ! A11 A(4,3,9) 103.8409 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 112.2984 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.902 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4904 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1767 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1827 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1323 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7779 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4913 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0292 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6996 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6158 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7539 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2256 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2204 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8112 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.251 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2561 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6779 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3958 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1216 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5907 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0366 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5019 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0256 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3808 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4775 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3035 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2181 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6323 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8379 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5296 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9593 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9668 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0739 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6022 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1762 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2216 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0422 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0677 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.89 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5459 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7896 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6644 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.715 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.0879 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.6877 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4302 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.739 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9105 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.7864 -DE/DX = 0.0007 ! ! D2 D(29,1,2,34) -177.8121 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) 177.1016 -DE/DX = 0.0007 ! ! D4 D(33,1,2,34) 3.0759 -DE/DX = -0.0007 ! ! D5 D(2,1,29,30) 122.359 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.611 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.6182 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.5098 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5202 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.2506 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.9998 -DE/DX = -0.0026 ! ! D12 D(1,2,3,5) -90.0974 -DE/DX = -0.0013 ! ! D13 D(1,2,3,9) 143.8588 -DE/DX = -0.0013 ! ! D14 D(34,2,3,4) -155.9486 -DE/DX = -0.0013 ! ! D15 D(34,2,3,5) 83.9541 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -42.0897 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.0417 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.3378 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -59.0441 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.1976 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 60.4229 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -179.2834 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.5714 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.951 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.3428 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 64.4139 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.1166 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.0945 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.5082 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 60.9613 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -58.0166 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.1426 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.3269 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.349 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.7147 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.0752 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.9961 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.106 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.1041 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.1754 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.8556 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.0657 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.863 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.0774 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.949 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.8133 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.0108 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.9843 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.2533 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.2731 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.7004 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.4628 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.9441 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.6929 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.1096 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.2533 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.9105 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.4524 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6041 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5525 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0509 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7925 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6695 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.4416 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0213 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9101 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.074 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9642 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7714 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1188 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0236 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9238 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9137 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0337 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0472 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9283 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9946 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0191 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0704 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9605 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9051 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00788894 RMS(Int)= 0.00511612 Iteration 2 RMS(Cart)= 0.00013115 RMS(Int)= 0.00511597 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511597 Iteration 1 RMS(Cart)= 0.00477461 RMS(Int)= 0.00309439 Iteration 2 RMS(Cart)= 0.00289039 RMS(Int)= 0.00344429 Iteration 3 RMS(Cart)= 0.00174941 RMS(Int)= 0.00393302 Iteration 4 RMS(Cart)= 0.00105863 RMS(Int)= 0.00429680 Iteration 5 RMS(Cart)= 0.00064053 RMS(Int)= 0.00453552 Iteration 6 RMS(Cart)= 0.00038752 RMS(Int)= 0.00468563 Iteration 7 RMS(Cart)= 0.00023443 RMS(Int)= 0.00477831 Iteration 8 RMS(Cart)= 0.00014182 RMS(Int)= 0.00483502 Iteration 9 RMS(Cart)= 0.00008579 RMS(Int)= 0.00486955 Iteration 10 RMS(Cart)= 0.00005189 RMS(Int)= 0.00489051 Iteration 11 RMS(Cart)= 0.00003139 RMS(Int)= 0.00490323 Iteration 12 RMS(Cart)= 0.00001899 RMS(Int)= 0.00491093 Iteration 13 RMS(Cart)= 0.00001149 RMS(Int)= 0.00491559 Iteration 14 RMS(Cart)= 0.00000695 RMS(Int)= 0.00491841 Iteration 15 RMS(Cart)= 0.00000420 RMS(Int)= 0.00492012 Iteration 16 RMS(Cart)= 0.00000254 RMS(Int)= 0.00492115 Iteration 17 RMS(Cart)= 0.00000154 RMS(Int)= 0.00492178 Iteration 18 RMS(Cart)= 0.00000093 RMS(Int)= 0.00492215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089051 0.009937 -0.120623 2 6 0 0.069992 0.384704 1.166377 3 6 0 1.192669 0.265606 2.174254 4 1 0 2.152404 0.428279 1.661618 5 6 0 1.186286 -1.105651 2.887791 6 1 0 1.315923 -1.922213 2.167279 7 1 0 1.988657 -1.175075 3.631522 8 1 0 0.234499 -1.278880 3.404767 9 14 0 1.143234 1.734124 3.411371 10 6 0 -0.437087 1.669261 4.455209 11 1 0 -0.467059 2.490354 5.181269 12 1 0 -1.326848 1.762995 3.821279 13 1 0 -0.528755 0.729395 5.011672 14 6 0 1.198594 3.360465 2.441955 15 1 0 1.137708 4.223782 3.114898 16 1 0 2.127143 3.455767 1.866473 17 1 0 0.365541 3.424110 1.732299 18 6 0 2.662190 1.628805 4.541247 19 6 0 3.958496 1.781550 4.011705 20 6 0 5.093029 1.700489 4.819425 21 6 0 4.958469 1.464087 6.189280 22 6 0 3.686118 1.309949 6.740294 23 6 0 2.555767 1.391237 5.923557 24 1 0 1.574747 1.268315 6.376739 25 1 0 3.572523 1.126773 7.806040 26 1 0 5.840097 1.401479 6.822173 27 1 0 6.080949 1.823180 4.382135 28 1 0 4.090190 1.970379 2.947446 29 6 0 1.257447 -0.522215 -0.902606 30 1 0 1.027782 -1.512766 -1.318603 31 1 0 1.489992 0.127638 -1.757585 32 1 0 2.162725 -0.617175 -0.296331 33 1 0 -0.838143 0.107057 -0.687354 34 1 0 -0.899746 0.690901 1.564484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340590 0.000000 3 C 2.559258 1.513408 0.000000 4 H 2.758408 2.140934 1.100159 0.000000 5 C 3.391020 2.535850 1.545808 2.188567 0.000000 6 H 3.236188 2.806424 2.191300 2.545625 1.096685 7 H 4.369365 3.491579 2.198360 2.545207 1.096246 8 H 3.756405 2.793737 2.194924 3.103437 1.096891 9 Si 4.069287 2.830684 1.920792 2.405263 2.887959 10 C 4.895755 3.567020 3.135141 4.006202 3.576629 11 H 5.879777 4.565253 4.092229 4.847853 4.574368 12 H 4.540547 3.301416 3.361968 4.307063 3.926369 13 H 5.219172 3.906866 3.351021 4.301412 3.289321 14 C 4.361642 3.428701 3.106420 3.180627 4.488331 15 H 5.415234 4.435681 4.068781 4.188970 5.334491 16 H 4.469464 3.762104 3.338427 3.034516 4.768106 17 H 3.894398 3.105737 3.294785 3.488965 4.746316 18 C 5.565501 4.433624 3.101686 3.161235 3.519867 19 C 5.931893 5.016725 3.650221 3.258255 4.157435 20 C 7.232001 6.348775 4.926320 4.498616 5.183462 21 C 8.101892 7.091673 5.633652 5.426475 5.633183 22 C 7.855005 6.708278 5.306285 5.377971 5.189033 23 C 6.672690 5.461039 4.145160 4.387951 4.162428 24 H 6.782811 5.494809 4.337313 4.824077 4.237851 25 H 8.730056 7.543441 6.174327 6.344963 5.904830 26 H 9.122134 8.143461 6.670228 6.416972 6.589614 27 H 7.711389 6.967203 5.585343 4.977995 5.896511 28 H 5.409759 4.674244 3.449595 2.790419 4.230624 29 C 1.503274 2.552106 3.176780 2.877435 3.835697 30 H 2.152905 3.269998 3.922990 3.730168 4.229021 31 H 2.157808 3.260680 3.945478 3.495729 4.815886 32 H 2.173538 2.742774 2.797160 2.219604 3.366107 33 H 1.091012 2.082815 3.512569 3.816311 4.283765 34 H 2.069062 1.092080 2.220562 3.064968 3.054550 6 7 8 9 10 6 H 0.000000 7 H 1.776174 0.000000 8 H 1.764860 1.771796 0.000000 9 Si 3.866056 3.037539 3.147067 0.000000 10 C 4.605036 3.827916 3.200936 1.895051 0.000000 11 H 5.633286 4.676283 4.225550 2.509475 1.096474 12 H 4.827081 4.434054 3.444458 2.504028 1.096507 13 H 4.304002 3.445168 2.682884 2.523091 1.096084 14 C 5.291115 4.755038 4.835287 1.894153 3.096582 15 H 6.221173 5.489869 5.583824 2.507254 3.286638 16 H 5.447131 4.957749 5.325911 2.513730 4.058132 17 H 5.447532 5.233933 4.993239 2.506021 3.337356 18 C 4.478604 3.023738 3.954731 1.896033 3.100735 19 C 4.909477 3.573015 4.858267 2.878950 4.419328 20 C 5.867230 4.395124 5.872241 4.193404 5.542186 21 C 6.396223 4.725155 6.131335 4.727126 5.671079 22 C 6.080886 4.326799 5.453572 4.210453 4.727742 23 C 5.160019 3.487262 4.343053 2.902396 3.345223 24 H 5.288291 3.698337 4.137280 3.032588 2.810785 25 H 6.795895 5.023319 6.025012 5.058007 5.253507 26 H 7.292676 5.626053 7.091241 5.814185 6.713961 27 H 6.452832 5.128334 6.690217 5.033026 6.520263 28 H 4.843294 3.844253 5.062922 2.992590 4.781241 29 C 3.374553 4.638880 4.491372 4.869754 6.031600 30 H 3.521654 5.053816 4.795230 5.738317 6.753373 31 H 4.431337 5.566705 5.495856 5.423941 6.684987 32 H 2.913687 3.971093 4.225404 4.507219 5.879111 33 H 4.111797 5.318586 4.451612 4.834537 5.389553 34 H 3.478638 4.012155 2.924584 2.945007 3.086670 11 12 13 14 15 11 H 0.000000 12 H 1.765747 0.000000 13 H 1.770183 1.767008 0.000000 14 C 3.321947 3.291246 4.063214 0.000000 15 H 3.138461 3.553657 4.311100 1.096301 0.000000 16 H 4.318538 4.314718 4.937527 1.096569 1.768443 17 H 3.668857 3.160272 4.337688 1.096193 1.774062 18 C 3.308185 4.055709 3.348487 3.089949 3.330528 19 C 4.632043 5.288806 4.716183 3.546004 3.837395 20 C 5.627557 6.497309 5.708278 4.855359 4.991691 21 C 5.612991 6.723242 5.660050 5.636963 5.627251 22 C 4.590511 5.818567 4.592421 5.372905 5.303613 23 C 3.300988 4.430855 3.283876 4.223900 4.233529 24 H 2.662987 3.897992 2.564871 4.472260 4.423278 25 H 5.006695 6.347198 4.978642 6.276808 6.125895 26 H 6.607452 7.778248 6.655214 6.675888 6.619799 27 H 6.630245 7.429242 6.729106 5.474024 5.639540 28 H 5.101849 5.490983 5.209196 3.247952 3.717931 29 C 7.004500 5.849432 6.303628 5.124915 6.219257 30 H 7.778680 6.534010 6.893655 6.157869 7.250931 31 H 7.586841 6.460085 7.089449 5.307750 6.375232 32 H 6.824705 5.898901 6.101820 4.924365 6.010158 33 H 6.344962 4.827912 5.741248 4.952326 5.942098 34 H 4.062804 2.534743 3.467307 3.507072 4.363055 16 17 18 19 20 16 H 0.000000 17 H 1.766987 0.000000 18 C 3.283059 4.048197 0.000000 19 C 3.280073 4.561033 1.408601 0.000000 20 C 4.538437 5.903419 2.447755 1.395044 0.000000 21 C 5.538037 6.693382 2.831262 2.417139 1.396601 22 C 5.548790 6.369923 2.446612 2.782408 2.412812 23 C 4.572301 5.147456 1.406608 2.403159 2.784322 24 H 5.043073 5.261222 2.163681 3.396918 3.871732 25 H 6.541543 7.242432 3.426312 3.869714 3.400141 26 H 6.524193 7.743940 3.918341 3.403469 2.158360 27 H 4.962508 6.500039 3.427975 2.154938 1.087318 28 H 2.688575 4.178867 2.167040 1.088874 2.140755 29 C 4.924278 4.828219 6.019612 6.062463 7.238352 30 H 6.003301 5.841174 6.846796 6.917644 8.032848 31 H 4.961471 4.930558 6.580489 6.489503 7.662428 32 H 4.611707 4.865921 5.356870 5.247652 6.334762 33 H 5.150612 4.278600 6.473509 6.920465 8.248785 34 H 4.110685 3.016545 4.735839 5.548056 6.894002 21 22 23 24 25 21 C 0.000000 22 C 1.395082 0.000000 23 C 2.418449 1.396911 0.000000 24 H 3.394561 2.142847 1.087604 0.000000 25 H 2.156047 1.087323 2.155800 2.460496 0.000000 26 H 1.087079 2.157477 3.405061 4.290612 2.487036 27 H 2.157471 3.399932 3.871623 4.959050 4.301198 28 H 3.394073 3.871065 3.398102 4.310499 4.958385 29 C 8.242440 8.226129 7.207180 7.503036 9.160745 30 H 8.982220 8.943171 7.950903 8.200725 9.833717 31 H 8.773203 8.856341 7.857003 8.214351 9.838604 32 H 7.362811 7.453095 6.547916 6.959214 8.406979 33 H 9.095623 8.779855 7.541346 7.554600 9.624528 34 H 7.503682 6.942794 5.606475 5.441904 7.690786 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289444 2.458276 0.000000 29 C 9.185504 7.529644 5.390766 0.000000 30 H 9.895627 8.316337 6.301573 1.098631 0.000000 31 H 9.703521 7.851619 5.682784 1.098807 1.759906 32 H 8.262634 6.572356 4.575221 1.093671 1.770656 33 H 10.132493 8.747494 6.400954 2.198594 2.550291 34 H 8.577511 7.612577 5.333771 3.494520 4.108980 31 32 33 34 31 H 0.000000 32 H 1.772732 0.000000 33 H 2.562427 3.111692 0.000000 34 H 4.130891 3.814765 2.327111 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0173797 0.3307108 0.3057173 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1015322738 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.003465 0.005112 -0.001793 Rot= 1.000000 -0.000187 0.000138 0.000037 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) = -796.938284907 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 0.001301073 0.003281748 -0.001162077 2 6 -0.002776901 -0.009304624 0.001347420 3 6 -0.000212895 0.010486498 0.001598755 4 1 0.000777541 -0.006693210 -0.001036807 5 6 0.001171978 0.000503410 -0.001673331 6 1 0.000000996 -0.000174175 0.000059099 7 1 0.000008597 0.000034455 -0.000071952 8 1 0.000021540 0.000374432 -0.000218701 9 14 -0.000702913 -0.000337144 0.000971303 10 6 0.000024653 0.000258552 0.000167525 11 1 -0.000095325 -0.000010880 0.000048398 12 1 -0.000004689 -0.000009257 0.000003825 13 1 0.000024206 -0.000011766 -0.000012922 14 6 0.000033384 -0.000080547 -0.000116518 15 1 0.000017908 -0.000047381 0.000022555 16 1 0.000009309 0.000048604 -0.000019670 17 1 0.000011716 0.000025321 0.000012132 18 6 0.000015312 0.000083560 0.000002340 19 6 -0.000004463 -0.000018274 0.000054590 20 6 0.000014901 -0.000011474 -0.000002575 21 6 -0.000000457 0.000000254 -0.000000157 22 6 -0.000006086 -0.000010382 -0.000002428 23 6 0.000010802 -0.000012941 0.000008983 24 1 -0.000006958 0.000008882 0.000003219 25 1 -0.000003456 -0.000004593 0.000003742 26 1 -0.000002633 0.000000841 0.000004145 27 1 0.000000991 0.000000565 0.000007486 28 1 0.000018130 0.000014356 -0.000003441 29 6 0.000134168 0.000262056 0.000030025 30 1 -0.000073653 0.000051079 0.000013220 31 1 0.000032924 -0.000044039 -0.000029472 32 1 -0.000006046 0.000054017 0.000153163 33 1 0.000032399 0.000178284 -0.000086761 34 1 0.000233948 0.001103772 -0.000075112 ------------------------------------------------------------------- Cartesian Forces: Max 0.010486498 RMS 0.001647228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375345 RMS 0.000589696 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 --- 0.00104 0.00158 0.00162 0.00240 0.00268 Eigenvalues --- 0.00623 0.01104 0.01486 0.01923 0.01978 Eigenvalues --- 0.02074 0.02092 0.02138 0.02143 0.02145 Eigenvalues --- 0.02157 0.02224 0.02660 0.03233 0.03499 Eigenvalues --- 0.03547 0.04068 0.04636 0.05228 0.05286 Eigenvalues --- 0.05403 0.05483 0.05674 0.05802 0.05840 Eigenvalues --- 0.07137 0.07276 0.09242 0.11880 0.13282 Eigenvalues --- 0.14245 0.15751 0.15878 0.15963 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16019 0.16044 0.16051 0.16111 0.16131 Eigenvalues --- 0.16262 0.16469 0.16855 0.17086 0.17445 Eigenvalues --- 0.18779 0.19757 0.19976 0.20024 0.21997 Eigenvalues --- 0.22010 0.22219 0.23437 0.24327 0.24995 Eigenvalues --- 0.28906 0.32276 0.32577 0.33814 0.33867 Eigenvalues --- 0.33926 0.34047 0.34074 0.34090 0.34095 Eigenvalues --- 0.34106 0.34132 0.34206 0.34450 0.34605 Eigenvalues --- 0.34712 0.34750 0.34843 0.34997 0.35107 Eigenvalues --- 0.35125 0.35128 0.35153 0.41332 0.41478 Eigenvalues --- 0.44809 0.45533 0.46271 0.46339 0.58820 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.71914038D-04 EMin= 1.03702640D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03413256 RMS(Int)= 0.00038278 Iteration 2 RMS(Cart)= 0.00071006 RMS(Int)= 0.00005863 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005863 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53335 -0.00001 0.00000 -0.00036 -0.00036 2.53299 R2 2.84078 -0.00015 0.00000 -0.00011 -0.00011 2.84066 R3 2.06171 0.00004 0.00000 0.00004 0.00004 2.06176 R4 2.85993 0.00037 0.00000 0.00439 0.00439 2.86432 R5 2.06373 0.00008 0.00000 -0.00037 -0.00037 2.06336 R6 2.07900 0.00017 0.00000 0.00052 0.00052 2.07952 R7 2.92115 -0.00154 0.00000 0.00049 0.00049 2.92165 R8 3.62977 0.00066 0.00000 -0.00223 -0.00223 3.62754 R9 2.07243 0.00009 0.00000 -0.00007 -0.00007 2.07236 R10 2.07160 -0.00004 0.00000 -0.00009 -0.00009 2.07151 R11 2.07282 -0.00018 0.00000 -0.00033 -0.00033 2.07249 R12 3.58113 0.00015 0.00000 0.00074 0.00074 3.58186 R13 3.57943 0.00001 0.00000 0.00039 0.00039 3.57982 R14 3.58298 0.00008 0.00000 -0.00014 -0.00014 3.58284 R15 2.07204 0.00003 0.00000 0.00013 0.00013 2.07217 R16 2.07210 0.00000 0.00000 0.00005 0.00005 2.07214 R17 2.07130 0.00000 0.00000 -0.00001 -0.00001 2.07129 R18 2.07171 -0.00003 0.00000 -0.00011 -0.00011 2.07160 R19 2.07222 0.00002 0.00000 0.00011 0.00011 2.07232 R20 2.07150 -0.00001 0.00000 0.00008 0.00008 2.07159 R21 2.66187 0.00002 0.00000 -0.00003 -0.00003 2.66184 R22 2.65810 0.00002 0.00000 -0.00001 -0.00001 2.65809 R23 2.63625 0.00001 0.00000 -0.00009 -0.00009 2.63617 R24 2.05767 0.00001 0.00000 0.00006 0.00006 2.05774 R25 2.63919 -0.00001 0.00000 0.00005 0.00005 2.63924 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63632 0.00000 0.00000 -0.00005 -0.00005 2.63627 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63978 0.00001 0.00000 0.00005 0.00005 2.63983 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05527 0.00000 0.00000 -0.00002 -0.00002 2.05525 R32 2.07611 -0.00003 0.00000 -0.00014 -0.00014 2.07597 R33 2.07644 0.00000 0.00000 0.00006 0.00006 2.07651 R34 2.06674 0.00007 0.00000 -0.00009 -0.00009 2.06664 A1 2.22610 -0.00055 0.00000 -0.00236 -0.00236 2.22374 A2 2.05073 0.00029 0.00000 0.00158 0.00158 2.05231 A3 2.00626 0.00026 0.00000 0.00079 0.00079 2.00705 A4 2.22282 -0.00043 0.00000 -0.00464 -0.00484 2.21799 A5 2.02748 0.00058 0.00000 0.00388 0.00368 2.03116 A6 2.02418 0.00010 0.00000 0.00528 0.00509 2.02927 A7 1.90200 0.00026 0.00000 -0.00147 -0.00206 1.89994 A8 1.95428 -0.00081 0.00000 -0.00730 -0.00740 1.94688 A9 1.92801 0.00094 0.00000 0.01257 0.01252 1.94053 A10 1.92821 -0.00233 0.00000 -0.02990 -0.02997 1.89824 A11 1.78188 0.00216 0.00000 0.02962 0.02959 1.81147 A12 1.96146 0.00001 0.00000 -0.00092 -0.00081 1.96065 A13 1.93558 0.00035 0.00000 0.00033 0.00033 1.93591 A14 1.94584 -0.00001 0.00000 -0.00045 -0.00045 1.94539 A15 1.94038 -0.00062 0.00000 -0.00083 -0.00083 1.93955 A16 1.88815 -0.00009 0.00000 -0.00012 -0.00012 1.88803 A17 1.86986 0.00012 0.00000 0.00040 0.00040 1.87026 A18 1.88110 0.00026 0.00000 0.00074 0.00074 1.88184 A19 1.92843 0.00028 0.00000 0.00040 0.00040 1.92883 A20 1.90293 -0.00019 0.00000 0.00011 0.00011 1.90304 A21 1.89729 -0.00003 0.00000 0.00106 0.00106 1.89835 A22 1.91311 -0.00002 0.00000 -0.00045 -0.00045 1.91267 A23 1.91551 -0.00011 0.00000 -0.00094 -0.00094 1.91457 A24 1.90632 0.00007 0.00000 -0.00016 -0.00016 1.90616 A25 1.94111 0.00016 0.00000 -0.00071 -0.00071 1.94040 A26 1.93404 -0.00001 0.00000 0.00150 0.00150 1.93554 A27 1.95922 -0.00007 0.00000 0.00002 0.00002 1.95924 A28 1.87196 -0.00006 0.00000 -0.00040 -0.00040 1.87156 A29 1.87933 -0.00004 0.00000 0.00001 0.00001 1.87933 A30 1.87439 0.00001 0.00000 -0.00046 -0.00046 1.87392 A31 1.93945 -0.00009 0.00000 0.00043 0.00043 1.93988 A32 1.94761 0.00008 0.00000 -0.00110 -0.00110 1.94651 A33 1.93796 0.00004 0.00000 0.00111 0.00111 1.93907 A34 1.87625 -0.00001 0.00000 -0.00018 -0.00018 1.87607 A35 1.88542 0.00002 0.00000 -0.00028 -0.00028 1.88514 A36 1.87414 -0.00003 0.00000 -0.00001 -0.00001 1.87413 A37 2.10274 0.00005 0.00000 0.00015 0.00015 2.10289 A38 2.13458 -0.00002 0.00000 -0.00019 -0.00019 2.13439 A39 2.04585 -0.00004 0.00000 0.00004 0.00004 2.04589 A40 2.12288 0.00003 0.00000 0.00000 0.00000 2.12288 A41 2.09156 0.00001 0.00000 -0.00019 -0.00019 2.09137 A42 2.06874 -0.00003 0.00000 0.00019 0.00019 2.06893 A43 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09367 A44 2.09382 0.00001 0.00000 0.00008 0.00008 2.09390 A45 2.09568 0.00000 0.00000 -0.00007 -0.00007 2.09561 A46 2.08746 0.00000 0.00000 0.00002 0.00002 2.08748 A47 2.09747 0.00000 0.00000 -0.00005 -0.00005 2.09741 A48 2.09826 0.00000 0.00000 0.00003 0.00003 2.09830 A49 2.09513 0.00001 0.00000 0.00000 0.00000 2.09512 A50 2.09558 -0.00001 0.00000 0.00001 0.00001 2.09559 A51 2.09248 0.00000 0.00000 -0.00001 -0.00001 2.09247 A52 2.12137 0.00001 0.00000 -0.00005 -0.00005 2.12133 A53 2.09072 -0.00001 0.00000 0.00009 0.00009 2.09081 A54 2.07109 -0.00001 0.00000 -0.00004 -0.00004 2.07105 A55 1.93228 -0.00010 0.00000 -0.00037 -0.00037 1.93191 A56 1.93894 0.00014 0.00000 0.00068 0.00068 1.93962 A57 1.96679 -0.00020 0.00000 -0.00064 -0.00064 1.96615 A58 1.85756 -0.00001 0.00000 -0.00016 -0.00016 1.85740 A59 1.88037 0.00013 0.00000 0.00004 0.00004 1.88042 A60 1.88337 0.00005 0.00000 0.00047 0.00047 1.88384 D1 -0.08779 0.00098 0.00000 0.01882 0.01881 -0.06898 D2 -3.08130 -0.00115 0.00000 -0.01988 -0.01987 -3.10117 D3 3.06913 0.00114 0.00000 0.01782 0.01782 3.08695 D4 0.07563 -0.00100 0.00000 -0.02088 -0.02087 0.05476 D5 2.13579 0.00006 0.00000 -0.00763 -0.00763 2.12816 D6 -2.08736 0.00007 0.00000 -0.00763 -0.00763 -2.09499 D7 0.02853 0.00010 0.00000 -0.00698 -0.00698 0.02155 D8 -1.02081 -0.00009 0.00000 -0.00665 -0.00665 -1.02745 D9 1.03923 -0.00008 0.00000 -0.00664 -0.00664 1.03258 D10 -3.12806 -0.00005 0.00000 -0.00600 -0.00600 -3.13406 D11 0.61086 -0.00438 0.00000 0.00000 0.00000 0.61086 D12 -1.52761 -0.00106 0.00000 0.04377 0.04376 -1.48386 D13 2.55511 -0.00119 0.00000 0.04081 0.04081 2.59591 D14 -2.67858 -0.00221 0.00000 0.03854 0.03855 -2.64003 D15 1.46613 0.00111 0.00000 0.08230 0.08231 1.54843 D16 -0.73434 0.00098 0.00000 0.07934 0.07936 -0.65498 D17 1.05842 -0.00089 0.00000 -0.01174 -0.01164 1.04678 D18 -3.11957 -0.00077 0.00000 -0.01197 -0.01188 -3.13145 D19 -1.02006 -0.00087 0.00000 -0.01191 -0.01181 -1.03187 D20 -1.06507 0.00098 0.00000 0.01623 0.01612 -1.04894 D21 1.04013 0.00110 0.00000 0.01599 0.01589 1.05601 D22 3.13964 0.00100 0.00000 0.01606 0.01595 -3.12759 D23 -3.04267 -0.00026 0.00000 -0.00142 -0.00141 -3.04408 D24 -0.93748 -0.00014 0.00000 -0.00166 -0.00165 -0.93912 D25 1.16204 -0.00023 0.00000 -0.00159 -0.00158 1.16046 D26 1.13369 -0.00072 0.00000 -0.00265 -0.00274 1.13095 D27 -0.96991 -0.00075 0.00000 -0.00242 -0.00250 -0.97241 D28 -3.04651 -0.00071 0.00000 -0.00290 -0.00299 -3.04950 D29 -3.12872 0.00109 0.00000 0.01627 0.01636 -3.11236 D30 1.05086 0.00106 0.00000 0.01650 0.01660 1.06746 D31 -1.02574 0.00110 0.00000 0.01602 0.01612 -1.00963 D32 -1.06274 -0.00039 0.00000 -0.00208 -0.00209 -1.06483 D33 3.11685 -0.00042 0.00000 -0.00185 -0.00186 3.11499 D34 1.04024 -0.00038 0.00000 -0.00233 -0.00234 1.03790 D35 3.11977 0.00004 0.00000 0.00912 0.00913 3.12889 D36 -1.08285 0.00007 0.00000 0.00915 0.00915 -1.07370 D37 1.01282 0.00003 0.00000 0.00961 0.00961 1.02243 D38 -1.06591 -0.00003 0.00000 0.00922 0.00922 -1.05669 D39 1.01466 0.00000 0.00000 0.00925 0.00925 1.02390 D40 3.11033 -0.00004 0.00000 0.00970 0.00970 3.12003 D41 1.02772 -0.00002 0.00000 0.00817 0.00817 1.03588 D42 3.10829 0.00000 0.00000 0.00819 0.00819 3.11648 D43 -1.07922 -0.00003 0.00000 0.00865 0.00865 -1.07058 D44 3.10800 0.00011 0.00000 0.00188 0.00188 3.10989 D45 -1.08126 0.00009 0.00000 0.00120 0.00120 -1.08006 D46 1.00897 0.00013 0.00000 0.00120 0.00120 1.01017 D47 0.99502 -0.00010 0.00000 0.00160 0.00160 0.99662 D48 3.08894 -0.00012 0.00000 0.00092 0.00092 3.08986 D49 -1.10401 -0.00008 0.00000 0.00093 0.00092 -1.10309 D50 -1.10422 0.00001 0.00000 0.00313 0.00313 -1.10109 D51 0.98970 -0.00001 0.00000 0.00245 0.00245 0.99215 D52 3.07993 0.00002 0.00000 0.00245 0.00245 3.08238 D53 1.13365 -0.00016 0.00000 -0.01555 -0.01555 1.11811 D54 -2.00166 -0.00015 0.00000 -0.01685 -0.01685 -2.01851 D55 -3.03859 0.00009 0.00000 -0.01498 -0.01498 -3.05357 D56 0.10928 0.00011 0.00000 -0.01629 -0.01629 0.09300 D57 -0.94082 0.00004 0.00000 -0.01620 -0.01620 -0.95702 D58 2.20705 0.00006 0.00000 -0.01751 -0.01751 2.18954 D59 -3.13472 0.00002 0.00000 -0.00093 -0.00093 -3.13566 D60 0.00959 0.00002 0.00000 -0.00140 -0.00140 0.00819 D61 0.00090 0.00001 0.00000 0.00031 0.00031 0.00121 D62 -3.13797 0.00000 0.00000 -0.00016 -0.00016 -3.13813 D63 3.13584 -0.00002 0.00000 0.00076 0.00076 3.13661 D64 -0.00764 -0.00002 0.00000 0.00152 0.00152 -0.00611 D65 0.00034 0.00000 0.00000 -0.00050 -0.00050 -0.00017 D66 3.14004 0.00000 0.00000 0.00026 0.00026 3.14030 D67 -0.00129 0.00000 0.00000 -0.00005 -0.00005 -0.00134 D68 -3.14098 0.00000 0.00000 -0.00037 -0.00037 -3.14134 D69 3.13762 0.00000 0.00000 0.00041 0.00041 3.13803 D70 -0.00207 0.00000 0.00000 0.00010 0.00010 -0.00198 D71 0.00041 0.00000 0.00000 -0.00003 -0.00003 0.00039 D72 -3.14027 0.00000 0.00000 -0.00025 -0.00025 -3.14052 D73 3.14010 0.00000 0.00000 0.00029 0.00029 3.14039 D74 -0.00058 0.00000 0.00000 0.00007 0.00007 -0.00051 D75 0.00080 0.00000 0.00000 -0.00016 -0.00016 0.00064 D76 -3.14036 0.00000 0.00000 -0.00024 -0.00024 -3.14060 D77 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D78 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00031 D79 -0.00119 0.00000 0.00000 0.00044 0.00044 -0.00075 D80 -3.14091 0.00000 0.00000 -0.00031 -0.00031 -3.14122 D81 3.13997 0.00000 0.00000 0.00051 0.00051 3.14049 D82 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00001 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.173511 0.001800 NO RMS Displacement 0.034152 0.001200 NO Predicted change in Energy=-1.909518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091251 0.003255 -0.130283 2 6 0 0.071441 0.409077 1.147052 3 6 0 1.194635 0.298083 2.158761 4 1 0 2.155308 0.437182 1.640384 5 6 0 1.199460 -1.083570 2.852547 6 1 0 1.330409 -1.889105 2.120016 7 1 0 2.005929 -1.158665 3.591206 8 1 0 0.251014 -1.268853 3.371108 9 14 0 1.140041 1.746339 3.417525 10 6 0 -0.438139 1.658057 4.463588 11 1 0 -0.474291 2.473659 5.195638 12 1 0 -1.330814 1.747621 3.833121 13 1 0 -0.519397 0.713393 5.013491 14 6 0 1.184964 3.387863 2.473083 15 1 0 1.122858 4.240659 3.159108 16 1 0 2.111730 3.495290 1.896758 17 1 0 0.349830 3.459675 1.766590 18 6 0 2.660673 1.632880 4.544227 19 6 0 3.956594 1.782087 4.012781 20 6 0 5.092140 1.696087 4.818486 21 6 0 4.959024 1.458198 6.188250 22 6 0 3.687101 1.307578 6.741149 23 6 0 2.555651 1.394035 5.926419 24 1 0 1.575015 1.273484 6.381039 25 1 0 3.574654 1.123061 7.806780 26 1 0 5.841515 1.391522 6.819526 27 1 0 6.079790 1.815781 4.379770 28 1 0 4.086990 1.971588 2.948447 29 6 0 1.252516 -0.581275 -0.884897 30 1 0 1.001276 -1.577927 -1.272696 31 1 0 1.509155 0.035820 -1.757125 32 1 0 2.149339 -0.680505 -0.266942 33 1 0 -0.826907 0.112434 -0.709441 34 1 0 -0.886170 0.771833 1.525993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340398 0.000000 3 C 2.558144 1.515731 0.000000 4 H 2.753886 2.141652 1.100435 0.000000 5 C 3.362527 2.531627 1.546069 2.166950 0.000000 6 H 3.190672 2.795228 2.191741 2.514382 1.096648 7 H 4.343447 3.489119 2.198230 2.524826 1.096198 8 H 3.728743 2.791795 2.194424 3.087442 1.096716 9 Si 4.089651 2.843453 1.919613 2.429586 2.886368 10 C 4.911443 3.580369 3.134918 4.023306 3.576829 11 H 5.898149 4.577267 4.091584 4.868455 4.576614 12 H 4.557813 3.312551 3.358949 4.321851 3.921665 13 H 5.228346 3.923143 3.355573 4.313721 3.294423 14 C 4.407867 3.445499 3.105742 3.215817 4.487530 15 H 5.462591 4.453636 4.068139 4.223614 5.333598 16 H 4.515034 3.774858 3.336441 3.069145 4.765682 17 H 3.951181 3.125297 3.295930 3.522946 4.747868 18 C 5.577512 4.443266 3.101838 3.180784 3.517958 19 C 5.938863 5.019161 3.642537 3.268282 4.142454 20 C 7.236358 6.351634 4.921291 4.506679 5.171496 21 C 8.107769 7.099493 5.635005 5.439336 5.632213 22 C 7.864348 6.721177 5.313167 5.396460 5.198767 23 C 6.685145 5.475746 4.153158 4.409754 4.174502 24 H 6.797966 5.513851 4.350141 4.848705 4.259929 25 H 8.739853 7.558721 6.184271 6.364700 5.920743 26 H 9.126481 8.150824 6.671720 6.428250 6.588754 27 H 7.712874 6.966315 5.576830 4.980595 5.878459 28 H 5.414687 4.670236 3.433648 2.792279 4.204880 29 C 1.503214 2.550402 3.168671 2.868682 3.771419 30 H 2.152531 3.266184 3.915571 3.725385 4.159482 31 H 2.158269 3.261990 3.937240 3.481619 4.753737 32 H 2.172999 2.739384 2.784444 2.210690 3.285718 33 H 1.091035 2.083648 3.513926 3.810610 4.268998 34 H 2.071066 1.091882 2.225888 3.061971 3.090650 6 7 8 9 10 6 H 0.000000 7 H 1.776027 0.000000 8 H 1.764947 1.772093 0.000000 9 Si 3.864742 3.036276 3.143868 0.000000 10 C 4.604612 3.829940 3.199257 1.895441 0.000000 11 H 5.634723 4.681823 4.226272 2.509332 1.096544 12 H 4.821060 4.431577 3.437259 2.505564 1.096531 13 H 4.308942 3.450328 2.687053 2.523454 1.096078 14 C 5.290767 4.753430 4.833603 1.894357 3.096580 15 H 6.220676 5.488098 5.582095 2.507729 3.287585 16 H 5.445367 4.953952 5.322878 2.513114 4.057817 17 H 5.449394 5.234592 4.994319 2.507098 3.337742 18 C 4.477810 3.021533 3.950028 1.895957 3.099964 19 C 4.894595 3.553989 4.842655 2.878989 4.419535 20 C 5.855422 4.379558 5.858522 4.193364 5.541786 21 C 6.397016 4.723704 6.126864 4.727005 5.669548 22 C 6.093247 4.339451 5.459109 4.210285 4.725222 23 C 5.173870 3.503097 4.351084 2.902175 3.342508 24 H 5.312073 3.726150 4.156457 3.032360 2.806653 25 H 6.815356 5.043633 6.036806 5.057804 5.250301 26 H 7.293696 5.624698 7.086811 5.814066 6.712343 27 H 6.433452 5.105439 6.671357 5.033076 6.520376 28 H 4.815599 3.813455 5.039227 2.992537 4.782337 29 C 3.278107 4.575643 4.425985 4.892982 6.039803 30 H 3.422814 4.984240 4.714163 5.750493 6.741548 31 H 4.332379 5.502565 5.439105 5.462519 6.717207 32 H 2.798023 3.890310 4.145503 4.525875 5.877230 33 H 4.082401 5.304358 4.440805 4.854933 5.412977 34 H 3.513784 4.044275 2.976917 2.938211 3.100901 11 12 13 14 15 11 H 0.000000 12 H 1.765564 0.000000 13 H 1.770240 1.766720 0.000000 14 C 3.316806 3.296853 4.063411 0.000000 15 H 3.133788 3.562308 4.310144 1.096243 0.000000 16 H 4.314376 4.319139 4.937186 1.096625 1.768325 17 H 3.661935 3.166425 4.340506 1.096238 1.773870 18 C 3.310475 4.055960 3.343428 3.089874 3.329255 19 C 4.637905 5.290572 4.709355 3.554029 3.847518 20 C 5.633117 6.498303 5.700268 4.860972 4.998358 21 C 5.615813 6.722534 5.652246 5.636453 5.624408 22 C 4.589720 5.816334 4.586118 5.366997 5.292383 23 C 3.298511 4.428491 3.279120 4.216594 4.220684 24 H 2.654289 3.893653 2.563288 4.460365 4.403341 25 H 5.003612 6.343789 4.973082 6.268036 6.109957 26 H 6.610404 7.777386 6.647016 6.675359 6.616795 27 H 6.637350 7.431052 6.720575 5.483267 5.651657 28 H 5.109523 5.494125 5.202524 3.263979 3.738869 29 C 7.020498 5.861489 6.293395 5.199486 6.294588 30 H 7.773801 6.524361 6.861395 6.222835 7.315164 31 H 7.630073 6.499734 7.100378 5.407028 6.480682 32 H 6.831688 5.900659 6.078493 4.998937 6.083530 33 H 6.369433 4.854135 5.762609 4.990442 5.984103 34 H 4.065974 2.544152 3.507218 3.468456 4.328511 16 17 18 19 20 16 H 0.000000 17 H 1.767061 0.000000 18 C 3.283139 4.048758 0.000000 19 C 3.288790 4.568197 1.408584 0.000000 20 C 4.544939 5.908791 2.447702 1.394999 0.000000 21 C 5.538387 6.693404 2.831209 2.417113 1.396625 22 C 5.544006 6.365150 2.446598 2.782405 2.412821 23 C 4.566236 5.141662 1.406603 2.403172 2.784336 24 H 5.033216 5.251061 2.163723 3.396946 3.871735 25 H 6.534216 7.234857 3.426300 3.869706 3.400150 26 H 6.524629 7.743903 3.918290 3.403423 2.158352 27 H 4.973087 6.508728 3.427953 2.154943 1.087314 28 H 2.707280 4.192559 2.166937 1.088908 2.140859 29 C 5.009414 4.916758 6.029990 6.073283 7.242767 30 H 6.084083 5.919382 6.848319 6.925306 8.034727 31 H 5.067729 5.048106 6.601789 6.506244 7.670263 32 H 4.703219 4.951219 5.362887 5.257999 6.337969 33 H 5.183779 4.326599 6.486601 6.925965 8.252336 34 H 4.067196 2.968178 4.736162 5.536884 6.887303 21 22 23 24 25 21 C 0.000000 22 C 1.395053 0.000000 23 C 2.418445 1.396939 0.000000 24 H 3.394526 2.142837 1.087593 0.000000 25 H 2.156024 1.087319 2.155818 2.460472 0.000000 26 H 1.087081 2.157473 3.405078 4.290598 2.487047 27 H 2.157448 3.399904 3.871635 4.959049 4.301159 28 H 3.394162 3.871099 3.398071 4.310459 4.958416 29 C 8.241788 8.225056 7.210689 7.505861 9.156546 30 H 8.974828 8.930929 7.942033 8.187757 9.816033 31 H 8.778025 8.864619 7.872531 8.232001 9.844626 32 H 7.357845 7.445168 6.544197 6.952954 8.394603 33 H 9.103088 8.792947 7.557700 7.575761 9.639560 34 H 7.508264 6.956987 5.621122 5.466310 7.711718 26 27 28 29 30 26 H 0.000000 27 H 2.487807 0.000000 28 H 4.289533 2.458498 0.000000 29 C 9.181992 7.534267 5.407946 0.000000 30 H 9.885828 8.322195 6.319710 1.098555 0.000000 31 H 9.703928 7.856236 5.703931 1.098841 1.759771 32 H 8.254907 6.578132 4.596391 1.093621 1.770580 33 H 10.138504 8.746652 6.401795 2.199094 2.552809 34 H 8.582963 7.599899 5.309906 3.495321 4.112966 31 32 33 34 31 H 0.000000 32 H 1.773020 0.000000 33 H 2.561385 3.111687 0.000000 34 H 4.130152 3.812901 2.331412 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0152958 0.3307492 0.3047541 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8312730385 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000654 0.006999 -0.001020 Rot= 1.000000 -0.000190 0.000024 -0.000013 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) = -796.938480006 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 0.001031382 0.002987069 -0.000942770 2 6 -0.001513499 -0.005785465 0.001284859 3 6 0.000227053 0.005894361 0.000095695 4 1 0.000226354 -0.003394686 -0.000579315 5 6 -0.000019937 0.000202263 -0.000123157 6 1 -0.000035144 -0.000025170 0.000053254 7 1 0.000038015 -0.000043501 0.000032784 8 1 0.000020884 -0.000048661 0.000001048 9 14 -0.000148038 0.000039067 0.000202672 10 6 0.000025206 0.000047918 -0.000004093 11 1 -0.000008211 -0.000033994 -0.000006931 12 1 0.000038691 -0.000000357 -0.000042218 13 1 0.000020292 -0.000007706 -0.000021201 14 6 0.000065223 -0.000059743 -0.000094463 15 1 -0.000020530 -0.000001091 0.000036222 16 1 -0.000027173 0.000012962 0.000010953 17 1 -0.000004653 0.000039770 0.000004296 18 6 -0.000014160 -0.000000523 0.000015748 19 6 -0.000030866 -0.000015780 -0.000041678 20 6 0.000027769 -0.000001614 0.000027426 21 6 0.000007503 -0.000009959 -0.000011207 22 6 -0.000019573 0.000029262 0.000000688 23 6 0.000026293 -0.000059699 -0.000009088 24 1 -0.000005545 0.000007161 -0.000000083 25 1 -0.000004897 0.000000066 0.000004781 26 1 -0.000006530 -0.000002181 0.000005851 27 1 -0.000002699 0.000009290 0.000000485 28 1 0.000016239 -0.000002271 0.000016133 29 6 -0.000011482 0.000006078 0.000004252 30 1 0.000029969 -0.000037048 -0.000037538 31 1 -0.000032019 0.000002822 0.000042425 32 1 0.000060650 0.000042736 0.000026350 33 1 0.000013230 0.000060101 0.000006400 34 1 0.000030206 0.000148525 0.000041419 ------------------------------------------------------------------- Cartesian Forces: Max 0.005894361 RMS 0.000966187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002720077 RMS 0.000328221 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= -1.95D-04 DEPred=-1.91D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8758D-01 Trust test= 1.02D+00 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00158 0.00162 0.00241 0.00269 Eigenvalues --- 0.00624 0.01082 0.01486 0.01888 0.01978 Eigenvalues --- 0.02074 0.02091 0.02138 0.02143 0.02145 Eigenvalues --- 0.02157 0.02223 0.02656 0.03235 0.03514 Eigenvalues --- 0.03626 0.04028 0.04634 0.05190 0.05288 Eigenvalues --- 0.05404 0.05481 0.05681 0.05800 0.05835 Eigenvalues --- 0.07142 0.07279 0.09261 0.11877 0.13300 Eigenvalues --- 0.14233 0.15760 0.15880 0.15964 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16020 0.16049 0.16059 0.16118 0.16134 Eigenvalues --- 0.16248 0.16463 0.16935 0.17121 0.17462 Eigenvalues --- 0.18755 0.19757 0.19978 0.20045 0.21997 Eigenvalues --- 0.22010 0.22214 0.23437 0.24336 0.24970 Eigenvalues --- 0.28845 0.32294 0.32595 0.33814 0.33866 Eigenvalues --- 0.33926 0.34049 0.34074 0.34090 0.34096 Eigenvalues --- 0.34106 0.34132 0.34210 0.34444 0.34605 Eigenvalues --- 0.34714 0.34748 0.34841 0.34997 0.35107 Eigenvalues --- 0.35125 0.35128 0.35153 0.41332 0.41478 Eigenvalues --- 0.44809 0.45533 0.46271 0.46339 0.58819 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.26070633D-06 EMin= 1.04063905D-03 Quartic linear search produced a step of 0.03828. Iteration 1 RMS(Cart)= 0.00592445 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53299 -0.00006 -0.00001 -0.00010 -0.00011 2.53288 R2 2.84066 0.00000 0.00000 -0.00004 -0.00005 2.84062 R3 2.06176 -0.00001 0.00000 0.00000 0.00000 2.06176 R4 2.86432 -0.00017 0.00017 -0.00074 -0.00057 2.86374 R5 2.06336 0.00004 -0.00001 0.00014 0.00013 2.06349 R6 2.07952 0.00004 0.00002 0.00011 0.00013 2.07965 R7 2.92165 -0.00009 0.00002 -0.00029 -0.00027 2.92138 R8 3.62754 0.00005 -0.00009 0.00061 0.00052 3.62806 R9 2.07236 -0.00002 0.00000 -0.00003 -0.00003 2.07233 R10 2.07151 0.00005 0.00000 0.00012 0.00012 2.07163 R11 2.07249 -0.00001 -0.00001 0.00005 0.00003 2.07252 R12 3.58186 -0.00011 0.00003 -0.00061 -0.00059 3.58128 R13 3.57982 0.00002 0.00001 0.00002 0.00004 3.57985 R14 3.58284 0.00001 -0.00001 0.00005 0.00005 3.58289 R15 2.07217 -0.00003 0.00001 -0.00012 -0.00011 2.07205 R16 2.07214 -0.00001 0.00000 -0.00004 -0.00004 2.07211 R17 2.07129 -0.00001 0.00000 0.00000 0.00000 2.07129 R18 2.07160 0.00002 0.00000 0.00008 0.00007 2.07167 R19 2.07232 -0.00003 0.00000 -0.00010 -0.00010 2.07222 R20 2.07159 0.00000 0.00000 0.00003 0.00004 2.07163 R21 2.66184 0.00002 0.00000 0.00000 0.00000 2.66183 R22 2.65809 -0.00001 0.00000 0.00000 0.00000 2.65810 R23 2.63617 0.00003 0.00000 0.00008 0.00008 2.63625 R24 2.05774 -0.00001 0.00000 -0.00003 -0.00002 2.05771 R25 2.63924 -0.00001 0.00000 -0.00004 -0.00003 2.63920 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63627 0.00001 0.00000 0.00003 0.00003 2.63630 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 -0.00001 0.00000 -0.00003 -0.00003 2.63980 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05525 0.00000 0.00000 0.00001 0.00001 2.05527 R32 2.07597 0.00004 -0.00001 0.00021 0.00020 2.07617 R33 2.07651 -0.00004 0.00000 -0.00021 -0.00021 2.07630 R34 2.06664 0.00006 0.00000 0.00015 0.00015 2.06679 A1 2.22374 -0.00009 -0.00009 -0.00019 -0.00028 2.22347 A2 2.05231 0.00002 0.00006 -0.00015 -0.00009 2.05222 A3 2.00705 0.00007 0.00003 0.00031 0.00034 2.00739 A4 2.21799 0.00015 -0.00019 0.00092 0.00072 2.21871 A5 2.03116 0.00013 0.00014 -0.00010 0.00003 2.03119 A6 2.02927 -0.00016 0.00019 -0.00066 -0.00047 2.02880 A7 1.89994 0.00002 -0.00008 0.00053 0.00042 1.90036 A8 1.94688 -0.00035 -0.00028 -0.00030 -0.00059 1.94629 A9 1.94053 0.00044 0.00048 0.00058 0.00105 1.94158 A10 1.89824 -0.00089 -0.00115 0.00036 -0.00079 1.89745 A11 1.81147 0.00094 0.00113 -0.00010 0.00103 1.81250 A12 1.96065 -0.00012 -0.00003 -0.00099 -0.00102 1.95963 A13 1.93591 0.00006 0.00001 0.00042 0.00043 1.93634 A14 1.94539 0.00003 -0.00002 0.00037 0.00035 1.94574 A15 1.93955 0.00005 -0.00003 0.00037 0.00034 1.93990 A16 1.88803 -0.00005 0.00000 -0.00024 -0.00024 1.88779 A17 1.87026 -0.00007 0.00002 -0.00074 -0.00073 1.86953 A18 1.88184 -0.00004 0.00003 -0.00026 -0.00023 1.88161 A19 1.92883 -0.00001 0.00002 -0.00034 -0.00032 1.92851 A20 1.90304 0.00003 0.00000 0.00037 0.00038 1.90341 A21 1.89835 -0.00005 0.00004 -0.00093 -0.00089 1.89746 A22 1.91267 -0.00001 -0.00002 0.00011 0.00009 1.91276 A23 1.91457 0.00004 -0.00004 0.00069 0.00066 1.91522 A24 1.90616 0.00001 -0.00001 0.00009 0.00009 1.90624 A25 1.94040 0.00004 -0.00003 0.00065 0.00063 1.94102 A26 1.93554 -0.00008 0.00006 -0.00078 -0.00072 1.93482 A27 1.95924 -0.00003 0.00000 -0.00038 -0.00038 1.95886 A28 1.87156 0.00002 -0.00002 0.00025 0.00023 1.87180 A29 1.87933 0.00000 0.00000 0.00013 0.00013 1.87946 A30 1.87392 0.00004 -0.00002 0.00017 0.00015 1.87407 A31 1.93988 -0.00006 0.00002 -0.00075 -0.00073 1.93915 A32 1.94651 0.00003 -0.00004 0.00044 0.00039 1.94691 A33 1.93907 0.00005 0.00004 0.00043 0.00047 1.93954 A34 1.87607 0.00001 -0.00001 0.00007 0.00007 1.87614 A35 1.88514 -0.00001 -0.00001 -0.00028 -0.00029 1.88485 A36 1.87413 -0.00002 0.00000 0.00009 0.00008 1.87421 A37 2.10289 -0.00002 0.00001 -0.00004 -0.00003 2.10286 A38 2.13439 0.00002 -0.00001 0.00007 0.00006 2.13446 A39 2.04589 -0.00001 0.00000 -0.00004 -0.00003 2.04586 A40 2.12288 0.00000 0.00000 0.00001 0.00001 2.12289 A41 2.09137 0.00002 -0.00001 0.00013 0.00012 2.09149 A42 2.06893 -0.00002 0.00001 -0.00014 -0.00013 2.06879 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09390 0.00000 0.00000 -0.00005 -0.00005 2.09385 A45 2.09561 0.00001 0.00000 0.00005 0.00005 2.09566 A46 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08745 A47 2.09741 0.00000 0.00000 0.00005 0.00004 2.09746 A48 2.09830 0.00000 0.00000 -0.00002 -0.00002 2.09828 A49 2.09512 0.00001 0.00000 0.00002 0.00002 2.09514 A50 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A51 2.09247 0.00000 0.00000 -0.00001 -0.00001 2.09246 A52 2.12133 0.00001 0.00000 0.00003 0.00003 2.12135 A53 2.09081 -0.00001 0.00000 0.00000 0.00000 2.09081 A54 2.07105 0.00000 0.00000 -0.00003 -0.00003 2.07102 A55 1.93191 0.00008 -0.00001 0.00095 0.00094 1.93285 A56 1.93962 -0.00007 0.00003 -0.00106 -0.00103 1.93859 A57 1.96615 -0.00001 -0.00002 0.00000 -0.00003 1.96612 A58 1.85740 0.00000 -0.00001 -0.00001 -0.00001 1.85739 A59 1.88042 0.00000 0.00000 0.00022 0.00023 1.88064 A60 1.88384 0.00001 0.00002 -0.00010 -0.00008 1.88376 D1 -0.06898 0.00066 0.00072 -0.00130 -0.00058 -0.06956 D2 -3.10117 -0.00075 -0.00076 -0.00308 -0.00384 -3.10501 D3 3.08695 0.00070 0.00068 0.00073 0.00141 3.08836 D4 0.05476 -0.00070 -0.00080 -0.00106 -0.00186 0.05290 D5 2.12816 0.00003 -0.00029 -0.00791 -0.00820 2.11996 D6 -2.09499 0.00003 -0.00029 -0.00798 -0.00827 -2.10326 D7 0.02155 -0.00002 -0.00027 -0.00887 -0.00913 0.01242 D8 -1.02745 -0.00002 -0.00025 -0.00989 -0.01014 -1.03760 D9 1.03258 -0.00002 -0.00025 -0.00996 -0.01021 1.02237 D10 -3.13406 -0.00007 -0.00023 -0.01085 -0.01108 3.13805 D11 0.61086 -0.00272 0.00000 0.00000 0.00000 0.61086 D12 -1.48386 -0.00141 0.00168 -0.00061 0.00107 -1.48279 D13 2.59591 -0.00133 0.00156 0.00049 0.00206 2.59797 D14 -2.64003 -0.00130 0.00148 0.00182 0.00329 -2.63674 D15 1.54843 0.00001 0.00315 0.00121 0.00436 1.55280 D16 -0.65498 0.00009 0.00304 0.00231 0.00535 -0.64963 D17 1.04678 -0.00035 -0.00045 -0.00336 -0.00380 1.04298 D18 -3.13145 -0.00034 -0.00045 -0.00312 -0.00357 -3.13502 D19 -1.03187 -0.00033 -0.00045 -0.00294 -0.00339 -1.03526 D20 -1.04894 0.00042 0.00062 -0.00406 -0.00345 -1.05239 D21 1.05601 0.00043 0.00061 -0.00382 -0.00322 1.05279 D22 -3.12759 0.00044 0.00061 -0.00365 -0.00304 -3.13063 D23 -3.04408 -0.00012 -0.00005 -0.00360 -0.00366 -3.04773 D24 -0.93912 -0.00011 -0.00006 -0.00337 -0.00343 -0.94255 D25 1.16046 -0.00011 -0.00006 -0.00319 -0.00325 1.15721 D26 1.13095 -0.00034 -0.00010 -0.00599 -0.00610 1.12485 D27 -0.97241 -0.00034 -0.00010 -0.00615 -0.00625 -0.97866 D28 -3.04950 -0.00033 -0.00011 -0.00594 -0.00605 -3.05555 D29 -3.11236 0.00042 0.00063 -0.00516 -0.00453 -3.11688 D30 1.06746 0.00042 0.00064 -0.00532 -0.00468 1.06278 D31 -1.00963 0.00043 0.00062 -0.00510 -0.00448 -1.01411 D32 -1.06483 -0.00014 -0.00008 -0.00527 -0.00535 -1.07018 D33 3.11499 -0.00014 -0.00007 -0.00543 -0.00550 3.10948 D34 1.03790 -0.00013 -0.00009 -0.00522 -0.00531 1.03259 D35 3.12889 -0.00002 0.00035 -0.00291 -0.00256 3.12633 D36 -1.07370 -0.00001 0.00035 -0.00268 -0.00233 -1.07603 D37 1.02243 -0.00004 0.00037 -0.00327 -0.00290 1.01953 D38 -1.05669 0.00000 0.00035 -0.00259 -0.00224 -1.05893 D39 1.02390 0.00000 0.00035 -0.00236 -0.00201 1.02190 D40 3.12003 -0.00002 0.00037 -0.00295 -0.00258 3.11746 D41 1.03588 0.00002 0.00031 -0.00198 -0.00167 1.03421 D42 3.11648 0.00003 0.00031 -0.00176 -0.00144 3.11503 D43 -1.07058 0.00001 0.00033 -0.00234 -0.00201 -1.07259 D44 3.10989 0.00001 0.00007 0.00131 0.00138 3.11127 D45 -1.08006 0.00000 0.00005 0.00119 0.00124 -1.07882 D46 1.01017 0.00003 0.00005 0.00188 0.00192 1.01210 D47 0.99662 0.00001 0.00006 0.00143 0.00149 0.99811 D48 3.08986 0.00001 0.00004 0.00130 0.00134 3.09121 D49 -1.10309 0.00003 0.00004 0.00199 0.00203 -1.10106 D50 -1.10109 -0.00003 0.00012 0.00046 0.00058 -1.10051 D51 0.99215 -0.00004 0.00009 0.00034 0.00043 0.99258 D52 3.08238 -0.00001 0.00009 0.00102 0.00112 3.08350 D53 1.11811 0.00000 -0.00060 -0.00071 -0.00131 1.11680 D54 -2.01851 0.00001 -0.00065 0.00005 -0.00059 -2.01911 D55 -3.05357 -0.00002 -0.00057 -0.00128 -0.00186 -3.05542 D56 0.09300 -0.00001 -0.00062 -0.00052 -0.00114 0.09186 D57 -0.95702 0.00000 -0.00062 -0.00067 -0.00129 -0.95832 D58 2.18954 0.00001 -0.00067 0.00010 -0.00057 2.18897 D59 -3.13566 0.00000 -0.00004 0.00019 0.00016 -3.13550 D60 0.00819 0.00000 -0.00005 0.00028 0.00023 0.00842 D61 0.00121 -0.00001 0.00001 -0.00054 -0.00053 0.00068 D62 -3.13813 -0.00001 -0.00001 -0.00045 -0.00045 -3.13858 D63 3.13661 0.00001 0.00003 0.00016 0.00019 3.13680 D64 -0.00611 -0.00001 0.00006 -0.00066 -0.00060 -0.00671 D65 -0.00017 0.00001 -0.00002 0.00091 0.00089 0.00072 D66 3.14030 0.00000 0.00001 0.00009 0.00010 3.14040 D67 -0.00134 0.00000 0.00000 0.00008 0.00007 -0.00126 D68 -3.14134 0.00001 -0.00001 0.00022 0.00021 -3.14114 D69 3.13803 0.00000 0.00002 -0.00002 0.00000 3.13803 D70 -0.00198 0.00000 0.00000 0.00013 0.00013 -0.00184 D71 0.00039 0.00000 0.00000 0.00004 0.00004 0.00043 D72 -3.14052 0.00000 -0.00001 0.00004 0.00003 -3.14048 D73 3.14039 0.00000 0.00001 -0.00010 -0.00009 3.14030 D74 -0.00051 0.00000 0.00000 -0.00010 -0.00010 -0.00061 D75 0.00064 0.00001 -0.00001 0.00032 0.00032 0.00095 D76 -3.14060 0.00000 -0.00001 0.00004 0.00003 -3.14056 D77 3.14154 0.00000 0.00000 0.00032 0.00032 -3.14132 D78 0.00031 0.00000 0.00000 0.00004 0.00004 0.00035 D79 -0.00075 -0.00001 0.00002 -0.00082 -0.00080 -0.00155 D80 -3.14122 0.00000 -0.00001 -0.00001 -0.00002 -3.14124 D81 3.14049 -0.00001 0.00002 -0.00054 -0.00052 3.13997 D82 0.00001 0.00001 -0.00001 0.00027 0.00026 0.00027 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.029979 0.001800 NO RMS Displacement 0.005925 0.001200 NO Predicted change in Energy=-2.411456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087204 -0.001431 -0.128179 2 6 0 0.070542 0.406322 1.148525 3 6 0 1.196663 0.300796 2.157105 4 1 0 2.155729 0.441992 1.636183 5 6 0 1.208062 -1.080241 2.851724 6 1 0 1.336130 -1.886353 2.119343 7 1 0 2.018794 -1.153656 3.585963 8 1 0 0.262977 -1.267385 3.375761 9 14 0 1.140362 1.748620 3.416711 10 6 0 -0.439198 1.659387 4.460047 11 1 0 -0.476015 2.472708 5.194506 12 1 0 -1.330366 1.751649 3.827874 13 1 0 -0.522232 0.713025 5.006759 14 6 0 1.186921 3.390995 2.473790 15 1 0 1.125253 4.242732 3.161229 16 1 0 2.113846 3.498645 1.897860 17 1 0 0.351908 3.464841 1.767334 18 6 0 2.659984 1.633186 4.544616 19 6 0 3.956498 1.780592 4.014122 20 6 0 5.091381 1.692941 4.820658 21 6 0 4.956959 1.455075 6.190279 22 6 0 3.684407 1.306084 6.742214 23 6 0 2.553696 1.393760 5.926614 24 1 0 1.572576 1.274446 6.380531 25 1 0 3.570927 1.121623 7.807751 26 1 0 5.838874 1.387140 6.822221 27 1 0 6.079483 1.811466 4.382637 28 1 0 4.088060 1.970042 2.949935 29 6 0 1.248043 -0.582975 -0.885700 30 1 0 1.002973 -1.584782 -1.264356 31 1 0 1.493290 0.029695 -1.764164 32 1 0 2.149918 -0.669439 -0.273061 33 1 0 -0.832910 0.105358 -0.704673 34 1 0 -0.886151 0.769785 1.529298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340340 0.000000 3 C 2.558274 1.515427 0.000000 4 H 2.754704 2.141748 1.100502 0.000000 5 C 3.361543 2.530752 1.545926 2.166289 0.000000 6 H 3.188119 2.792947 2.191916 2.515229 1.096631 7 H 4.342063 3.488598 2.198400 2.523190 1.096259 8 H 3.729763 2.792652 2.194558 3.087169 1.096733 9 Si 4.091218 2.844459 1.919888 2.430746 2.885524 10 C 4.907874 3.577175 3.134541 4.023667 3.578509 11 H 5.896571 4.575876 4.091559 4.869450 4.576919 12 H 4.553366 3.309284 3.358916 4.321061 3.926333 13 H 5.220100 3.915535 3.353365 4.313434 3.294525 14 C 4.414541 3.451218 3.106399 3.215088 4.487230 15 H 5.469065 4.458861 4.068442 4.222946 5.332607 16 H 4.523566 3.781410 3.336866 3.068120 4.764085 17 H 3.959555 3.133150 3.297986 3.522582 4.750439 18 C 5.579084 4.443404 3.101093 3.183112 3.512356 19 C 5.941860 5.020052 3.640741 3.269436 4.133938 20 C 7.239038 6.352068 4.919492 4.508193 5.162113 21 C 8.109182 7.099031 5.633709 5.441785 5.623879 22 C 7.864589 6.720041 5.312504 5.399543 5.192567 23 C 6.685107 5.474598 4.152746 4.412713 4.169696 24 H 6.796873 5.512134 4.350474 4.851998 4.257922 25 H 8.739368 7.557092 6.183905 6.368119 5.915534 26 H 9.127864 8.150245 6.670350 6.430696 6.580064 27 H 7.716312 6.967157 5.574679 4.981397 5.868255 28 H 5.419256 4.672339 3.431492 2.791914 4.196220 29 C 1.503190 2.550154 3.168967 2.869555 3.770571 30 H 2.153261 3.264340 3.911434 3.721530 4.151955 31 H 2.157428 3.263406 3.941806 3.488721 4.756021 32 H 2.173020 2.738973 2.784917 2.209191 3.289397 33 H 1.091036 2.083543 3.513850 3.811154 4.268392 34 H 2.071092 1.091950 2.225355 3.061357 3.091462 6 7 8 9 10 6 H 0.000000 7 H 1.775908 0.000000 8 H 1.764473 1.772008 0.000000 9 Si 3.864520 3.037020 3.141301 0.000000 10 C 4.604667 3.836529 3.199175 1.895130 0.000000 11 H 5.633996 4.686363 4.224007 2.509489 1.096484 12 H 4.823312 4.440292 3.443504 2.504708 1.096511 13 H 4.306674 3.458319 2.683045 2.522881 1.096080 14 C 5.291342 4.752136 4.834018 1.894377 3.096440 15 H 6.220585 5.486330 5.581302 2.507209 3.287568 16 H 5.445374 4.950013 5.322119 2.513398 4.057795 17 H 5.452328 5.236070 4.998891 2.507493 3.337096 18 C 4.474561 3.016061 3.940200 1.895981 3.100446 19 C 4.889070 3.542292 4.831125 2.878983 4.419918 20 C 5.848962 4.366735 5.845061 4.193413 5.542424 21 C 6.391249 4.713890 6.112837 4.727077 5.670446 22 C 6.089089 4.334341 5.446277 4.210341 4.726227 23 C 5.170776 3.500585 4.340039 2.902249 3.343469 24 H 5.310770 3.728860 4.147843 3.032470 2.807787 25 H 6.811771 5.040784 6.024320 5.057865 5.251420 26 H 7.287491 5.614448 7.072144 5.814136 6.713283 27 H 6.426178 5.090760 6.657692 5.033078 6.520914 28 H 4.809863 3.800511 5.029267 2.992629 4.782573 29 C 3.276710 4.573347 4.427055 4.894760 6.037547 30 H 3.413408 4.974269 4.709460 5.748290 6.735969 31 H 4.333309 5.504574 5.441959 5.469985 6.717977 32 H 2.804769 3.891494 4.151143 4.525554 5.876161 33 H 4.080038 5.303479 4.442447 4.855917 5.407805 34 H 3.513083 4.045763 2.979930 2.937210 3.095230 11 12 13 14 15 11 H 0.000000 12 H 1.765651 0.000000 13 H 1.770274 1.766803 0.000000 14 C 3.318269 3.295108 4.063085 0.000000 15 H 3.135484 3.560895 4.310339 1.096281 0.000000 16 H 4.315994 4.317354 4.936987 1.096574 1.768356 17 H 3.662690 3.164000 4.339411 1.096257 1.773731 18 C 3.310837 4.055939 3.344663 3.090005 3.328497 19 C 4.638912 5.290223 4.709995 3.554796 3.847792 20 C 5.634154 6.498300 5.701537 4.861685 4.998531 21 C 5.616436 6.723048 5.654458 5.636778 5.623891 22 C 4.589719 5.817204 4.589045 5.366911 5.291184 23 C 3.298372 4.429304 3.281900 4.216517 4.219531 24 H 2.653151 3.894978 2.567229 4.459947 4.401672 25 H 5.003221 6.345000 4.976591 6.267749 6.108421 26 H 6.611032 7.777981 6.649362 6.675699 6.616305 27 H 6.638594 7.430828 6.721514 5.484138 5.652193 28 H 5.110925 5.493434 5.202443 3.265337 3.740052 29 C 7.019863 5.858024 6.287651 5.204070 6.299219 30 H 7.769654 6.519743 6.850769 6.226229 7.318516 31 H 7.633451 6.496849 7.097511 5.417791 6.491890 32 H 6.831025 5.898450 6.076849 4.995967 6.080602 33 H 6.366478 4.847857 5.752064 4.997776 5.991450 34 H 4.062254 2.538668 3.496912 3.472814 4.332471 16 17 18 19 20 16 H 0.000000 17 H 1.767090 0.000000 18 C 3.283827 4.049132 0.000000 19 C 3.290233 4.569225 1.408582 0.000000 20 C 4.546320 5.909739 2.447746 1.395042 0.000000 21 C 5.539344 6.693885 2.831259 2.417135 1.396607 22 C 5.544524 6.365156 2.446605 2.782387 2.412802 23 C 4.566712 5.141678 1.406605 2.403147 2.784329 24 H 5.033326 5.250661 2.163731 3.396933 3.871734 25 H 6.534533 7.234597 3.426304 3.869693 3.400133 26 H 6.525612 7.744386 3.918337 3.403464 2.158359 27 H 4.974632 6.509883 3.427973 2.154953 1.087316 28 H 2.709430 4.194258 2.166998 1.088895 2.140804 29 C 5.015720 4.922038 6.032684 6.077041 7.246624 30 H 6.088915 5.925683 6.844352 6.921805 8.030314 31 H 5.082237 5.057120 6.613098 6.520861 7.685865 32 H 4.699695 4.948568 5.363978 5.257977 6.338692 33 H 5.193357 4.335982 6.487650 6.929060 8.255115 34 H 4.072162 2.975362 4.734203 5.536003 6.885939 21 22 23 24 25 21 C 0.000000 22 C 1.395070 0.000000 23 C 2.418461 1.396925 0.000000 24 H 3.394536 2.142813 1.087600 0.000000 25 H 2.156036 1.087323 2.155805 2.460431 0.000000 26 H 1.087079 2.157476 3.405078 4.290582 2.487037 27 H 2.157462 3.399913 3.871630 4.959050 4.301179 28 H 3.394113 3.871067 3.398086 4.310510 4.958388 29 C 8.244949 8.227362 7.212477 7.506893 9.158468 30 H 8.969187 8.924817 7.936403 8.181926 9.809288 31 H 8.792149 8.876296 7.882461 8.239645 9.855478 32 H 7.359878 7.447915 6.546434 6.955738 8.398017 33 H 9.104103 8.792271 7.556656 7.573192 9.637839 34 H 7.505751 6.953568 5.617676 5.462095 7.707678 26 27 28 29 30 26 H 0.000000 27 H 2.487873 0.000000 28 H 4.289490 2.458363 0.000000 29 C 9.185267 7.538669 5.412549 0.000000 30 H 9.879827 8.318292 6.317815 1.098661 0.000000 31 H 9.718681 7.873439 5.720184 1.098731 1.759760 32 H 8.257175 6.578138 4.594666 1.093701 1.770876 33 H 10.139517 8.750584 6.406962 2.199304 2.557398 34 H 8.580334 7.599125 5.310518 3.495277 4.113062 31 32 33 34 31 H 0.000000 32 H 1.772946 0.000000 33 H 2.557236 3.111891 0.000000 34 H 4.129936 3.812818 2.331293 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0157612 0.3307343 0.3047090 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8576742822 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000021 0.000109 -0.000120 Rot= 1.000000 0.000060 0.000081 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) = -796.938482336 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 0.001085713 0.003011432 -0.000963601 2 6 -0.001659092 -0.005378776 0.001293242 3 6 0.000353274 0.005743787 0.000184663 4 1 0.000192451 -0.003318038 -0.000562264 5 6 -0.000016790 -0.000012604 0.000005344 6 1 0.000004296 0.000002518 -0.000005738 7 1 -0.000000953 0.000004309 0.000004783 8 1 0.000005704 -0.000016069 0.000007413 9 14 0.000013740 -0.000016063 0.000007526 10 6 0.000003202 -0.000006823 0.000007372 11 1 -0.000007260 -0.000005974 0.000002067 12 1 0.000005666 0.000003629 -0.000011861 13 1 -0.000002215 0.000002871 -0.000008612 14 6 0.000009037 -0.000018836 -0.000029604 15 1 -0.000008493 0.000010913 0.000006804 16 1 0.000000383 0.000002334 0.000010651 17 1 -0.000001915 0.000004539 0.000008006 18 6 -0.000021500 -0.000033914 0.000012932 19 6 -0.000001518 0.000010611 -0.000016568 20 6 0.000003203 -0.000000415 0.000006342 21 6 -0.000005857 -0.000001139 -0.000000013 22 6 -0.000003871 -0.000017222 -0.000000844 23 6 0.000008578 0.000035099 0.000002310 24 1 -0.000007202 -0.000001880 0.000000062 25 1 -0.000004416 -0.000004833 0.000000738 26 1 -0.000004529 0.000004554 0.000005894 27 1 -0.000002715 0.000000583 0.000002601 28 1 0.000003180 0.000006063 0.000005635 29 6 -0.000011171 -0.000026541 -0.000000168 30 1 0.000025290 0.000006496 -0.000001785 31 1 0.000012736 0.000005798 -0.000010898 32 1 0.000002336 -0.000004254 0.000018557 33 1 0.000015799 -0.000000545 0.000009369 34 1 0.000014908 0.000008389 0.000009645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743787 RMS 0.000934395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631565 RMS 0.000315697 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= -2.33D-06 DEPred=-2.41D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 8.4853D-01 9.8987D-02 Trust test= 9.66D-01 RLast= 3.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00104 0.00162 0.00163 0.00247 0.00278 Eigenvalues --- 0.00623 0.01001 0.01489 0.01924 0.01985 Eigenvalues --- 0.02074 0.02093 0.02138 0.02143 0.02145 Eigenvalues --- 0.02156 0.02250 0.02708 0.03242 0.03514 Eigenvalues --- 0.03655 0.04027 0.04583 0.05178 0.05271 Eigenvalues --- 0.05401 0.05484 0.05667 0.05801 0.05837 Eigenvalues --- 0.07137 0.07294 0.09190 0.11880 0.13298 Eigenvalues --- 0.14237 0.15770 0.15872 0.15971 0.15977 Eigenvalues --- 0.15991 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16014 0.16042 0.16089 0.16100 0.16133 Eigenvalues --- 0.16261 0.16417 0.16662 0.17131 0.17458 Eigenvalues --- 0.18789 0.19769 0.19973 0.20008 0.21991 Eigenvalues --- 0.22006 0.22040 0.23437 0.24343 0.24955 Eigenvalues --- 0.29050 0.32262 0.32585 0.33814 0.33868 Eigenvalues --- 0.33925 0.34031 0.34075 0.34089 0.34098 Eigenvalues --- 0.34104 0.34132 0.34226 0.34469 0.34602 Eigenvalues --- 0.34644 0.34785 0.34859 0.34995 0.35113 Eigenvalues --- 0.35125 0.35128 0.35153 0.41330 0.41468 Eigenvalues --- 0.44808 0.45533 0.46271 0.46338 0.58806 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.00194314D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97555 0.02445 Iteration 1 RMS(Cart)= 0.00126893 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53288 0.00000 0.00000 0.00000 0.00000 2.53288 R2 2.84062 0.00001 0.00000 0.00004 0.00004 2.84066 R3 2.06176 -0.00002 0.00000 -0.00004 -0.00004 2.06171 R4 2.86374 -0.00001 0.00001 -0.00005 -0.00004 2.86371 R5 2.06349 0.00000 0.00000 -0.00001 -0.00001 2.06347 R6 2.07965 0.00001 0.00000 0.00002 0.00002 2.07966 R7 2.92138 0.00003 0.00001 0.00007 0.00008 2.92146 R8 3.62806 -0.00002 -0.00001 -0.00005 -0.00007 3.62800 R9 2.07233 0.00000 0.00000 0.00001 0.00001 2.07234 R10 2.07163 0.00000 0.00000 0.00001 0.00001 2.07164 R11 2.07252 0.00000 0.00000 0.00000 0.00000 2.07253 R12 3.58128 -0.00001 0.00001 -0.00005 -0.00004 3.58124 R13 3.57985 0.00000 0.00000 0.00001 0.00001 3.57986 R14 3.58289 -0.00001 0.00000 -0.00006 -0.00006 3.58282 R15 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07205 R16 2.07211 0.00000 0.00000 0.00001 0.00001 2.07211 R17 2.07129 -0.00001 0.00000 -0.00002 -0.00002 2.07127 R18 2.07167 0.00001 0.00000 0.00004 0.00004 2.07171 R19 2.07222 0.00000 0.00000 -0.00002 -0.00001 2.07221 R20 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R21 2.66183 0.00001 0.00000 0.00003 0.00003 2.66186 R22 2.65810 -0.00001 0.00000 -0.00002 -0.00002 2.65808 R23 2.63625 0.00000 0.00000 0.00001 0.00000 2.63625 R24 2.05771 0.00000 0.00000 -0.00001 -0.00001 2.05771 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 0.00000 0.00000 -0.00001 -0.00001 2.63980 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00001 0.00001 2.05528 R32 2.07617 -0.00001 0.00000 -0.00002 -0.00003 2.07614 R33 2.07630 0.00001 0.00001 0.00003 0.00003 2.07634 R34 2.06679 0.00001 0.00000 0.00003 0.00002 2.06682 A1 2.22347 -0.00006 0.00001 -0.00025 -0.00024 2.22322 A2 2.05222 0.00002 0.00000 0.00011 0.00011 2.05233 A3 2.00739 0.00003 -0.00001 0.00015 0.00014 2.00753 A4 2.21871 0.00002 -0.00002 -0.00007 -0.00009 2.21862 A5 2.03119 0.00013 0.00000 0.00018 0.00018 2.03137 A6 2.02880 -0.00004 0.00001 0.00000 0.00001 2.02880 A7 1.90036 0.00001 -0.00001 -0.00007 -0.00009 1.90028 A8 1.94629 -0.00030 0.00001 0.00010 0.00011 1.94640 A9 1.94158 0.00035 -0.00003 0.00024 0.00021 1.94179 A10 1.89745 -0.00088 0.00002 -0.00012 -0.00010 1.89735 A11 1.81250 0.00091 -0.00003 0.00001 -0.00001 1.81249 A12 1.95963 -0.00004 0.00002 -0.00017 -0.00015 1.95948 A13 1.93634 -0.00001 -0.00001 -0.00001 -0.00002 1.93632 A14 1.94574 -0.00001 -0.00001 -0.00007 -0.00008 1.94566 A15 1.93990 0.00003 -0.00001 0.00022 0.00021 1.94011 A16 1.88779 0.00001 0.00001 -0.00004 -0.00003 1.88776 A17 1.86953 -0.00001 0.00002 -0.00004 -0.00002 1.86951 A18 1.88161 -0.00001 0.00001 -0.00007 -0.00006 1.88155 A19 1.92851 0.00000 0.00001 -0.00008 -0.00008 1.92843 A20 1.90341 0.00000 -0.00001 0.00006 0.00005 1.90347 A21 1.89746 0.00000 0.00002 -0.00017 -0.00014 1.89731 A22 1.91276 0.00000 0.00000 0.00001 0.00001 1.91277 A23 1.91522 0.00001 -0.00002 0.00018 0.00017 1.91539 A24 1.90624 0.00000 0.00000 -0.00001 -0.00001 1.90623 A25 1.94102 0.00001 -0.00002 0.00018 0.00016 1.94119 A26 1.93482 -0.00002 0.00002 -0.00021 -0.00019 1.93463 A27 1.95886 0.00000 0.00001 -0.00002 -0.00001 1.95885 A28 1.87180 0.00000 -0.00001 0.00002 0.00001 1.87181 A29 1.87946 0.00000 0.00000 0.00002 0.00002 1.87948 A30 1.87407 0.00001 0.00000 0.00001 0.00001 1.87408 A31 1.93915 0.00000 0.00002 -0.00005 -0.00004 1.93911 A32 1.94691 0.00000 -0.00001 0.00003 0.00002 1.94693 A33 1.93954 0.00000 -0.00001 0.00005 0.00003 1.93957 A34 1.87614 0.00000 0.00000 0.00000 0.00000 1.87613 A35 1.88485 -0.00001 0.00001 -0.00008 -0.00008 1.88477 A36 1.87421 0.00000 0.00000 0.00005 0.00005 1.87427 A37 2.10286 -0.00003 0.00000 -0.00012 -0.00012 2.10274 A38 2.13446 0.00002 0.00000 0.00010 0.00010 2.13456 A39 2.04586 0.00000 0.00000 0.00002 0.00002 2.04587 A40 2.12289 0.00000 0.00000 -0.00002 -0.00002 2.12288 A41 2.09149 0.00001 0.00000 0.00004 0.00004 2.09153 A42 2.06879 0.00000 0.00000 -0.00002 -0.00002 2.06877 A43 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09367 A44 2.09385 0.00000 0.00000 -0.00001 -0.00001 2.09384 A45 2.09566 0.00000 0.00000 0.00002 0.00002 2.09567 A46 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09826 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09081 0.00000 0.00000 -0.00002 -0.00002 2.09079 A54 2.07102 0.00000 0.00000 0.00002 0.00002 2.07104 A55 1.93285 0.00003 -0.00002 0.00015 0.00013 1.93298 A56 1.93859 0.00001 0.00003 0.00010 0.00012 1.93872 A57 1.96612 -0.00003 0.00000 -0.00017 -0.00017 1.96594 A58 1.85739 -0.00001 0.00000 0.00000 0.00000 1.85739 A59 1.88064 -0.00001 -0.00001 -0.00009 -0.00009 1.88055 A60 1.88376 0.00001 0.00000 0.00002 0.00002 1.88378 D1 -0.06956 0.00069 0.00001 0.00122 0.00124 -0.06832 D2 -3.10501 -0.00065 0.00009 0.00000 0.00009 -3.10492 D3 3.08836 0.00068 -0.00003 0.00081 0.00077 3.08913 D4 0.05290 -0.00066 0.00005 -0.00042 -0.00037 0.05253 D5 2.11996 -0.00001 0.00020 0.00021 0.00041 2.12037 D6 -2.10326 0.00000 0.00020 0.00037 0.00057 -2.10269 D7 0.01242 0.00000 0.00022 0.00034 0.00056 0.01298 D8 -1.03760 0.00000 0.00025 0.00062 0.00087 -1.03673 D9 1.02237 0.00001 0.00025 0.00078 0.00102 1.02340 D10 3.13805 0.00001 0.00027 0.00074 0.00101 3.13906 D11 0.61086 -0.00263 0.00000 0.00000 0.00000 0.61086 D12 -1.48279 -0.00136 -0.00003 0.00013 0.00011 -1.48268 D13 2.59797 -0.00134 -0.00005 0.00010 0.00005 2.59802 D14 -2.63674 -0.00129 -0.00008 0.00123 0.00115 -2.63559 D15 1.55280 -0.00001 -0.00011 0.00137 0.00126 1.55406 D16 -0.64963 0.00000 -0.00013 0.00134 0.00120 -0.64842 D17 1.04298 -0.00031 0.00009 0.00030 0.00039 1.04337 D18 -3.13502 -0.00031 0.00009 0.00019 0.00028 -3.13474 D19 -1.03526 -0.00031 0.00008 0.00021 0.00029 -1.03497 D20 -1.05239 0.00043 0.00008 0.00041 0.00049 -1.05190 D21 1.05279 0.00043 0.00008 0.00030 0.00038 1.05318 D22 -3.13063 0.00043 0.00007 0.00032 0.00039 -3.13024 D23 -3.04773 -0.00011 0.00009 0.00056 0.00065 -3.04709 D24 -0.94255 -0.00012 0.00008 0.00045 0.00054 -0.94201 D25 1.15721 -0.00012 0.00008 0.00047 0.00055 1.15776 D26 1.12485 -0.00028 0.00015 0.00068 0.00083 1.12569 D27 -0.97866 -0.00028 0.00015 0.00068 0.00083 -0.97783 D28 -3.05555 -0.00027 0.00015 0.00075 0.00090 -3.05465 D29 -3.11688 0.00041 0.00011 0.00072 0.00083 -3.11606 D30 1.06278 0.00041 0.00011 0.00071 0.00083 1.06361 D31 -1.01411 0.00041 0.00011 0.00078 0.00089 -1.01321 D32 -1.07018 -0.00013 0.00013 0.00050 0.00063 -1.06955 D33 3.10948 -0.00013 0.00013 0.00049 0.00063 3.11011 D34 1.03259 -0.00012 0.00013 0.00057 0.00070 1.03329 D35 3.12633 0.00000 0.00006 -0.00016 -0.00009 3.12624 D36 -1.07603 0.00000 0.00006 -0.00015 -0.00010 -1.07613 D37 1.01953 -0.00001 0.00007 -0.00030 -0.00022 1.01931 D38 -1.05893 0.00000 0.00005 -0.00012 -0.00007 -1.05900 D39 1.02190 0.00000 0.00005 -0.00012 -0.00007 1.02183 D40 3.11746 -0.00001 0.00006 -0.00026 -0.00020 3.11726 D41 1.03421 0.00000 0.00004 -0.00001 0.00003 1.03424 D42 3.11503 0.00000 0.00004 -0.00001 0.00002 3.11506 D43 -1.07259 0.00000 0.00005 -0.00015 -0.00010 -1.07269 D44 3.11127 0.00000 -0.00003 0.00015 0.00012 3.11139 D45 -1.07882 0.00000 -0.00003 0.00014 0.00011 -1.07871 D46 1.01210 0.00000 -0.00005 0.00026 0.00021 1.01231 D47 0.99811 0.00000 -0.00004 0.00021 0.00017 0.99828 D48 3.09121 0.00000 -0.00003 0.00019 0.00016 3.09137 D49 -1.10106 0.00001 -0.00005 0.00032 0.00027 -1.10079 D50 -1.10051 -0.00001 -0.00001 -0.00002 -0.00003 -1.10054 D51 0.99258 -0.00001 -0.00001 -0.00003 -0.00004 0.99254 D52 3.08350 0.00000 -0.00003 0.00009 0.00006 3.08357 D53 1.11680 0.00000 0.00003 -0.00001 0.00003 1.11682 D54 -2.01911 0.00000 0.00001 -0.00024 -0.00022 -2.01933 D55 -3.05542 0.00000 0.00005 -0.00010 -0.00006 -3.05548 D56 0.09186 0.00000 0.00003 -0.00033 -0.00030 0.09156 D57 -0.95832 0.00000 0.00003 0.00002 0.00005 -0.95826 D58 2.18897 0.00000 0.00001 -0.00021 -0.00020 2.18877 D59 -3.13550 0.00000 0.00000 0.00006 0.00006 -3.13544 D60 0.00842 0.00000 -0.00001 0.00007 0.00007 0.00848 D61 0.00068 0.00001 0.00001 0.00028 0.00030 0.00098 D62 -3.13858 0.00001 0.00001 0.00029 0.00030 -3.13828 D63 3.13680 -0.00001 0.00000 -0.00026 -0.00026 3.13654 D64 -0.00671 0.00000 0.00001 0.00008 0.00009 -0.00662 D65 0.00072 -0.00001 -0.00002 -0.00048 -0.00050 0.00022 D66 3.14040 0.00000 0.00000 -0.00015 -0.00015 3.14025 D67 -0.00126 0.00000 0.00000 -0.00001 -0.00001 -0.00127 D68 -3.14114 0.00000 -0.00001 -0.00002 -0.00003 -3.14116 D69 3.13803 0.00000 0.00000 -0.00002 -0.00002 3.13802 D70 -0.00184 0.00000 0.00000 -0.00003 -0.00003 -0.00187 D71 0.00043 0.00000 0.00000 -0.00008 -0.00008 0.00034 D72 -3.14048 0.00000 0.00000 0.00003 0.00003 -3.14045 D73 3.14030 0.00000 0.00000 -0.00007 -0.00007 3.14023 D74 -0.00061 0.00000 0.00000 0.00005 0.00005 -0.00056 D75 0.00095 0.00000 -0.00001 -0.00011 -0.00012 0.00083 D76 -3.14056 0.00000 0.00000 0.00003 0.00003 -3.14054 D77 -3.14132 -0.00001 -0.00001 -0.00023 -0.00024 -3.14156 D78 0.00035 0.00000 0.00000 -0.00009 -0.00009 0.00025 D79 -0.00155 0.00001 0.00002 0.00040 0.00042 -0.00113 D80 -3.14124 0.00000 0.00000 0.00007 0.00007 -3.14117 D81 3.13997 0.00001 0.00001 0.00027 0.00028 3.14025 D82 0.00027 0.00000 -0.00001 -0.00006 -0.00007 0.00020 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006817 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-1.097546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088179 -0.000778 -0.128705 2 6 0 0.070763 0.407015 1.147977 3 6 0 1.196224 0.301122 2.157225 4 1 0 2.155614 0.442021 1.636798 5 6 0 1.206988 -1.079966 2.851846 6 1 0 1.335735 -1.886048 2.119545 7 1 0 2.017140 -1.153349 3.586736 8 1 0 0.261538 -1.267289 3.375161 9 14 0 1.139907 1.748734 3.417021 10 6 0 -0.439524 1.659031 4.460473 11 1 0 -0.476534 2.472095 5.195201 12 1 0 -1.330648 1.751360 3.828240 13 1 0 -0.522439 0.712470 5.006838 14 6 0 1.186126 3.391303 2.474414 15 1 0 1.124556 4.242889 3.162079 16 1 0 2.112898 3.499162 1.898291 17 1 0 0.350901 3.465305 1.768232 18 6 0 2.659812 1.633183 4.544476 19 6 0 3.956119 1.780863 4.013516 20 6 0 5.091310 1.693083 4.819609 21 6 0 4.957408 1.454825 6.189214 22 6 0 3.685073 1.305672 6.741605 23 6 0 2.554041 1.393719 5.926494 24 1 0 1.573079 1.274342 6.380749 25 1 0 3.572010 1.120930 7.807136 26 1 0 5.839557 1.386819 6.820821 27 1 0 6.079236 1.811801 4.381242 28 1 0 4.087291 1.970633 2.949342 29 6 0 1.249188 -0.584025 -0.884701 30 1 0 1.003177 -1.585340 -1.264007 31 1 0 1.496898 0.028472 -1.762618 32 1 0 2.149912 -0.672157 -0.270585 33 1 0 -0.831219 0.106903 -0.706130 34 1 0 -0.885729 0.771844 1.527927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340341 0.000000 3 C 2.558200 1.515408 0.000000 4 H 2.754516 2.141676 1.100511 0.000000 5 C 3.361556 2.530867 1.545968 2.166258 0.000000 6 H 3.188302 2.793249 2.191940 2.514985 1.096636 7 H 4.342098 3.488648 2.198384 2.523219 1.096264 8 H 3.729770 2.792855 2.194749 3.087259 1.096734 9 Si 4.091344 2.844617 1.919853 2.430710 2.885388 10 C 4.908563 3.577788 3.134412 4.023555 3.577819 11 H 5.897285 4.576474 4.091520 4.869459 4.576318 12 H 4.554170 3.309838 3.358655 4.320973 3.925474 13 H 5.220668 3.916120 3.353103 4.313035 3.293590 14 C 4.414513 3.451007 3.106433 3.215552 4.487219 15 H 5.469191 4.458814 4.068463 4.223288 5.332525 16 H 4.523028 3.780828 3.336884 3.068602 4.764279 17 H 3.959940 3.133103 3.298172 3.523423 4.750430 18 C 5.578686 4.443295 3.100877 3.182400 3.512388 19 C 5.940808 5.019439 3.640394 3.268502 4.134191 20 C 7.237838 6.351437 4.919099 4.507078 5.162349 21 C 8.108284 7.098681 5.633335 5.440616 5.623952 22 C 7.864198 6.720082 5.312252 5.398535 5.192533 23 C 6.685098 5.474896 4.152688 4.412025 4.169788 24 H 6.797342 5.512814 4.350555 4.851513 4.257928 25 H 8.739158 7.557302 6.183683 6.367116 5.915419 26 H 9.126867 8.149857 6.669963 6.429477 6.580159 27 H 7.714780 6.966289 5.574244 4.980269 5.868574 28 H 5.417909 4.671437 3.431178 2.791201 4.196642 29 C 1.503213 2.550025 3.168534 2.869205 3.769552 30 H 2.153363 3.264436 3.911629 3.721958 4.151769 31 H 2.157549 3.263238 3.940802 3.487257 4.754572 32 H 2.172929 2.738574 2.784072 2.208968 3.287094 33 H 1.091012 2.083591 3.513837 3.810878 4.268740 34 H 2.071201 1.091943 2.225337 3.061112 3.092156 6 7 8 9 10 6 H 0.000000 7 H 1.775897 0.000000 8 H 1.764464 1.771972 0.000000 9 Si 3.864380 3.036516 3.141605 0.000000 10 C 4.604245 3.835114 3.198865 1.895109 0.000000 11 H 5.633595 4.685020 4.223776 2.509592 1.096479 12 H 4.822859 4.438845 3.442757 2.504545 1.096515 13 H 4.305992 3.456506 2.682618 2.522846 1.096068 14 C 5.291385 4.752022 4.834118 1.894381 3.096439 15 H 6.220559 5.486021 5.581422 2.507198 3.287628 16 H 5.445496 4.950342 5.322381 2.513415 4.057797 17 H 5.452550 5.235960 4.998765 2.507519 3.336998 18 C 4.474199 3.015801 3.941035 1.895947 3.100582 19 C 4.888740 3.542793 4.832045 2.878870 4.419988 20 C 5.848493 4.367227 5.846104 4.193320 5.542586 21 C 6.390630 4.713877 6.113918 4.727023 5.670725 22 C 6.088506 4.333818 5.447354 4.210348 4.726597 23 C 5.170494 3.500041 4.341180 2.902286 3.343806 24 H 5.310581 3.727920 4.148927 3.032552 2.808205 25 H 6.811134 5.040015 6.025382 5.057902 5.251868 26 H 7.286843 5.614503 7.073272 5.814082 6.713584 27 H 6.425742 5.091559 6.658724 5.032958 6.521031 28 H 4.809742 3.801455 5.030095 2.992497 4.782538 29 C 3.275401 4.572486 4.425916 4.894745 6.037710 30 H 3.413128 4.974378 4.708828 5.748632 6.736245 31 H 4.331576 5.502994 5.440762 5.469498 6.718282 32 H 2.801631 3.889486 4.148687 4.525402 5.875587 33 H 4.080684 5.303780 4.442911 4.856061 5.408911 34 H 3.514158 4.046198 2.981034 2.937038 3.096130 11 12 13 14 15 11 H 0.000000 12 H 1.765659 0.000000 13 H 1.770273 1.766801 0.000000 14 C 3.318443 3.294906 4.063066 0.000000 15 H 3.135728 3.560831 4.310404 1.096300 0.000000 16 H 4.316207 4.317120 4.936974 1.096567 1.768364 17 H 3.662681 3.163676 4.339284 1.096252 1.773694 18 C 3.311175 4.055949 3.344878 3.089966 3.328453 19 C 4.639245 5.290095 4.710163 3.554606 3.847632 20 C 5.634608 6.498288 5.701827 4.861517 4.998405 21 C 5.616994 6.723226 5.654894 5.636688 5.623842 22 C 4.590303 5.817541 4.589604 5.366890 5.291172 23 C 3.298798 4.429603 3.282469 4.216443 4.219382 24 H 2.653498 3.895443 2.567982 4.459900 4.401509 25 H 5.003855 6.345479 4.977251 6.267772 6.108454 26 H 6.611617 7.778192 6.649833 6.675600 6.616250 27 H 6.639023 7.430736 6.721756 5.483917 5.652026 28 H 5.111149 5.493141 5.202487 3.265061 3.739813 29 C 7.020199 5.858446 6.287272 5.204889 6.300085 30 H 7.770051 6.520068 6.850615 6.227057 7.319374 31 H 7.633936 6.497773 7.097261 5.418271 6.492503 32 H 6.830765 5.898143 6.075347 4.997561 6.082123 33 H 6.367546 4.849142 5.753265 4.997282 5.991200 34 H 4.062904 2.539457 3.498331 3.471309 4.331264 16 17 18 19 20 16 H 0.000000 17 H 1.767114 0.000000 18 C 3.283792 4.049107 0.000000 19 C 3.290015 4.569053 1.408595 0.000000 20 C 4.546093 5.909580 2.447748 1.395044 0.000000 21 C 5.539185 6.693804 2.831241 2.417134 1.396608 22 C 5.544441 6.365151 2.446590 2.782398 2.412812 23 C 4.566609 5.141637 1.406593 2.403162 2.784339 24 H 5.033256 5.250652 2.163714 3.396945 3.871751 25 H 6.534482 7.234639 3.426290 3.869703 3.400140 26 H 6.525435 7.744295 3.918319 3.403464 2.158361 27 H 4.974342 6.509663 3.427974 2.154948 1.087316 28 H 2.709122 4.194004 2.167031 1.088892 2.140791 29 C 5.016319 4.923621 6.031736 6.075583 7.244741 30 H 6.089645 5.926968 6.844107 6.921231 8.029400 31 H 5.082067 5.058857 6.611119 6.517851 7.682216 32 H 4.701627 4.950940 5.362779 5.256731 6.336897 33 H 5.192134 4.335751 6.487348 6.927901 8.253854 34 H 4.070282 2.973505 4.734166 5.535320 6.885408 21 22 23 24 25 21 C 0.000000 22 C 1.395070 0.000000 23 C 2.418456 1.396922 0.000000 24 H 3.394546 2.142829 1.087606 0.000000 25 H 2.156035 1.087322 2.155804 2.460455 0.000000 26 H 1.087079 2.157467 3.405068 4.290589 2.487023 27 H 2.157473 3.399925 3.871639 4.959066 4.301189 28 H 3.394102 3.871074 3.398105 4.310527 4.958395 29 C 8.243063 8.225876 7.211553 7.506345 9.156988 30 H 8.968224 8.924143 7.936200 8.181984 9.808590 31 H 8.788700 8.873622 7.880603 8.238473 9.852906 32 H 7.357655 7.445760 6.544842 6.954268 8.395660 33 H 9.103344 8.792195 7.556956 7.574129 9.638070 34 H 7.505752 6.954109 5.618375 5.463344 7.708552 26 27 28 29 30 26 H 0.000000 27 H 2.487891 0.000000 28 H 4.289479 2.458335 0.000000 29 C 9.183180 7.536545 5.411192 0.000000 30 H 9.878702 8.317197 6.317358 1.098647 0.000000 31 H 9.714898 7.869251 5.717053 1.098750 1.759762 32 H 8.254751 6.576407 4.594095 1.093714 1.770816 33 H 10.138661 8.748853 6.405288 2.199400 2.557328 34 H 8.580350 7.598266 5.309279 3.495287 4.113294 31 32 33 34 31 H 0.000000 32 H 1.772984 0.000000 33 H 2.557821 3.111876 0.000000 34 H 4.130037 3.812467 2.331551 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0154212 0.3308081 0.3047440 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8718525948 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000252 0.000123 -0.000036 Rot= 1.000000 -0.000014 -0.000021 -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) = -796.938482445 A.U. after 7 cycles NFock= 7 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 0.001097319 0.002958641 -0.000937848 2 6 -0.001651220 -0.005303389 0.001274896 3 6 0.000358952 0.005691178 0.000201576 4 1 0.000188941 -0.003316183 -0.000553576 5 6 0.000000865 -0.000015276 0.000002127 6 1 0.000002296 0.000002594 -0.000002043 7 1 0.000001357 -0.000002433 0.000001442 8 1 0.000001228 0.000002013 -0.000001568 9 14 0.000007245 -0.000008356 -0.000001514 10 6 0.000000624 -0.000002751 0.000001760 11 1 -0.000003976 -0.000003228 0.000000583 12 1 0.000001183 0.000002652 -0.000006156 13 1 -0.000002618 -0.000002174 -0.000005374 14 6 0.000002068 -0.000005492 -0.000011684 15 1 -0.000004460 0.000002595 0.000001520 16 1 0.000000920 0.000002114 0.000006529 17 1 -0.000000913 0.000001969 0.000001329 18 6 -0.000007244 0.000005422 0.000006846 19 6 -0.000000769 -0.000001784 -0.000004107 20 6 -0.000001157 0.000001852 0.000005058 21 6 -0.000004045 0.000000014 0.000002636 22 6 -0.000002647 0.000004443 0.000003689 23 6 0.000001410 -0.000009210 -0.000002803 24 1 -0.000004804 -0.000001574 -0.000000396 25 1 -0.000004430 -0.000001725 0.000001517 26 1 -0.000003748 -0.000001698 0.000004254 27 1 -0.000001928 0.000001567 0.000004482 28 1 -0.000000496 -0.000000035 0.000003414 29 6 0.000005032 -0.000004288 0.000002717 30 1 0.000008759 0.000004394 -0.000001362 31 1 0.000008483 0.000002607 -0.000002874 32 1 0.000002438 0.000002356 0.000001164 33 1 0.000004767 -0.000001614 0.000003435 34 1 0.000000570 -0.000005204 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691178 RMS 0.000924688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621169 RMS 0.000314316 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= -1.09D-07 DEPred=-1.10D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 4.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00103 0.00162 0.00163 0.00249 0.00284 Eigenvalues --- 0.00634 0.01079 0.01491 0.01919 0.01994 Eigenvalues --- 0.02074 0.02094 0.02137 0.02143 0.02145 Eigenvalues --- 0.02157 0.02309 0.02698 0.03265 0.03517 Eigenvalues --- 0.03609 0.04032 0.04476 0.05147 0.05263 Eigenvalues --- 0.05403 0.05489 0.05645 0.05802 0.05829 Eigenvalues --- 0.07119 0.07256 0.09133 0.11875 0.13247 Eigenvalues --- 0.14250 0.15247 0.15769 0.15900 0.15973 Eigenvalues --- 0.15992 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16053 0.16069 0.16093 0.16141 Eigenvalues --- 0.16282 0.16300 0.16733 0.17181 0.17469 Eigenvalues --- 0.18758 0.19750 0.19924 0.19987 0.21613 Eigenvalues --- 0.21998 0.22015 0.23432 0.24226 0.24343 Eigenvalues --- 0.28669 0.32290 0.32690 0.33810 0.33866 Eigenvalues --- 0.33918 0.34001 0.34076 0.34091 0.34098 Eigenvalues --- 0.34101 0.34130 0.34226 0.34436 0.34568 Eigenvalues --- 0.34616 0.34774 0.34847 0.34994 0.35102 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41451 Eigenvalues --- 0.44797 0.45535 0.46273 0.46337 0.58790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.53828176D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99409 0.00716 -0.00125 Iteration 1 RMS(Cart)= 0.00023658 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53288 0.00000 0.00000 0.00000 0.00000 2.53288 R2 2.84066 0.00000 0.00000 0.00002 0.00002 2.84068 R3 2.06171 0.00000 0.00000 -0.00002 -0.00002 2.06170 R4 2.86371 0.00001 0.00000 0.00001 0.00001 2.86372 R5 2.06347 0.00000 0.00000 0.00000 0.00000 2.06348 R6 2.07966 0.00000 0.00000 0.00000 0.00000 2.07967 R7 2.92146 0.00001 0.00000 0.00003 0.00003 2.92148 R8 3.62800 -0.00001 0.00000 -0.00003 -0.00003 3.62797 R9 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R10 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R11 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R12 3.58124 0.00000 0.00000 -0.00002 -0.00002 3.58122 R13 3.57986 0.00000 0.00000 0.00001 0.00001 3.57987 R14 3.58282 0.00000 0.00000 -0.00002 -0.00002 3.58280 R15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R16 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R17 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R18 2.07171 0.00000 0.00000 0.00001 0.00001 2.07171 R19 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07220 R20 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R21 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R22 2.65808 0.00000 0.00000 -0.00001 0.00000 2.65807 R23 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 R32 2.07614 0.00000 0.00000 -0.00001 -0.00001 2.07613 R33 2.07634 0.00000 0.00000 0.00001 0.00001 2.07634 R34 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A1 2.22322 -0.00002 0.00000 -0.00009 -0.00008 2.22314 A2 2.05233 0.00000 0.00000 0.00002 0.00002 2.05235 A3 2.00753 0.00001 0.00000 0.00007 0.00007 2.00760 A4 2.21862 0.00004 0.00000 0.00003 0.00003 2.21865 A5 2.03137 0.00011 0.00000 0.00001 0.00001 2.03138 A6 2.02880 -0.00003 0.00000 -0.00005 -0.00005 2.02876 A7 1.90028 0.00002 0.00000 0.00001 0.00001 1.90029 A8 1.94640 -0.00030 0.00000 -0.00001 -0.00001 1.94639 A9 1.94179 0.00033 0.00000 0.00004 0.00004 1.94184 A10 1.89735 -0.00089 0.00000 0.00003 0.00003 1.89738 A11 1.81249 0.00090 0.00000 -0.00011 -0.00011 1.81238 A12 1.95948 -0.00003 0.00000 0.00003 0.00003 1.95951 A13 1.93632 0.00000 0.00000 0.00000 0.00000 1.93632 A14 1.94566 0.00000 0.00000 0.00002 0.00002 1.94568 A15 1.94011 0.00000 0.00000 -0.00001 -0.00001 1.94010 A16 1.88776 0.00000 0.00000 0.00001 0.00001 1.88776 A17 1.86951 0.00000 0.00000 0.00001 0.00001 1.86952 A18 1.88155 0.00000 0.00000 -0.00002 -0.00002 1.88153 A19 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A20 1.90347 0.00000 0.00000 -0.00006 -0.00006 1.90340 A21 1.89731 0.00000 0.00000 -0.00001 -0.00001 1.89730 A22 1.91277 0.00000 0.00000 0.00001 0.00001 1.91278 A23 1.91539 0.00000 0.00000 0.00004 0.00004 1.91543 A24 1.90623 0.00000 0.00000 0.00002 0.00002 1.90625 A25 1.94119 0.00000 0.00000 0.00005 0.00005 1.94123 A26 1.93463 -0.00001 0.00000 -0.00006 -0.00006 1.93457 A27 1.95885 0.00000 0.00000 -0.00001 -0.00001 1.95884 A28 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A29 1.87948 0.00000 0.00000 0.00001 0.00001 1.87949 A30 1.87408 0.00000 0.00000 0.00001 0.00001 1.87409 A31 1.93911 0.00000 0.00000 0.00002 0.00002 1.93913 A32 1.94693 0.00000 0.00000 0.00001 0.00001 1.94694 A33 1.93957 0.00000 0.00000 -0.00002 -0.00002 1.93955 A34 1.87613 0.00000 0.00000 -0.00001 0.00000 1.87613 A35 1.88477 0.00000 0.00000 -0.00003 -0.00003 1.88474 A36 1.87427 0.00000 0.00000 0.00002 0.00002 1.87429 A37 2.10274 -0.00001 0.00000 -0.00003 -0.00003 2.10272 A38 2.13456 0.00001 0.00000 0.00002 0.00002 2.13458 A39 2.04587 0.00000 0.00000 0.00000 0.00000 2.04588 A40 2.12288 0.00000 0.00000 0.00000 0.00000 2.12287 A41 2.09153 0.00000 0.00000 0.00001 0.00001 2.09154 A42 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09079 0.00000 0.00000 -0.00001 -0.00001 2.09079 A54 2.07104 0.00000 0.00000 0.00000 0.00000 2.07105 A55 1.93298 0.00000 0.00000 0.00005 0.00005 1.93303 A56 1.93872 0.00000 0.00000 0.00003 0.00002 1.93874 A57 1.96594 -0.00001 0.00000 -0.00005 -0.00005 1.96589 A58 1.85739 0.00000 0.00000 0.00000 0.00000 1.85739 A59 1.88055 0.00000 0.00000 -0.00001 -0.00001 1.88054 A60 1.88378 0.00000 0.00000 -0.00001 -0.00001 1.88377 D1 -0.06832 0.00066 -0.00001 -0.00008 -0.00009 -0.06840 D2 -3.10492 -0.00066 -0.00001 0.00008 0.00008 -3.10484 D3 3.08913 0.00066 0.00000 -0.00013 -0.00013 3.08900 D4 0.05253 -0.00066 0.00000 0.00003 0.00003 0.05256 D5 2.12037 0.00000 -0.00001 0.00007 0.00006 2.12043 D6 -2.10269 0.00000 -0.00001 0.00012 0.00011 -2.10258 D7 0.01298 0.00000 -0.00001 0.00009 0.00007 0.01305 D8 -1.03673 0.00000 -0.00002 0.00012 0.00011 -1.03662 D9 1.02340 0.00000 -0.00002 0.00018 0.00016 1.02355 D10 3.13906 0.00000 -0.00002 0.00014 0.00012 3.13918 D11 0.61086 -0.00262 0.00000 0.00000 0.00000 0.61086 D12 -1.48268 -0.00135 0.00000 -0.00004 -0.00004 -1.48272 D13 2.59802 -0.00134 0.00000 -0.00010 -0.00010 2.59792 D14 -2.63559 -0.00130 0.00000 -0.00016 -0.00016 -2.63575 D15 1.55406 -0.00002 0.00000 -0.00020 -0.00020 1.55386 D16 -0.64842 -0.00001 0.00000 -0.00026 -0.00026 -0.64869 D17 1.04337 -0.00031 -0.00001 -0.00012 -0.00012 1.04324 D18 -3.13474 -0.00031 -0.00001 -0.00010 -0.00011 -3.13485 D19 -1.03497 -0.00031 -0.00001 -0.00012 -0.00012 -1.03510 D20 -1.05190 0.00043 -0.00001 -0.00014 -0.00015 -1.05205 D21 1.05318 0.00043 -0.00001 -0.00013 -0.00013 1.05304 D22 -3.13024 0.00043 -0.00001 -0.00015 -0.00015 -3.13039 D23 -3.04709 -0.00012 -0.00001 -0.00005 -0.00005 -3.04714 D24 -0.94201 -0.00012 -0.00001 -0.00003 -0.00004 -0.94205 D25 1.15776 -0.00012 -0.00001 -0.00005 -0.00006 1.15770 D26 1.12569 -0.00028 -0.00001 -0.00013 -0.00015 1.12554 D27 -0.97783 -0.00028 -0.00001 -0.00011 -0.00012 -0.97795 D28 -3.05465 -0.00028 -0.00001 -0.00009 -0.00010 -3.05476 D29 -3.11606 0.00041 -0.00001 -0.00016 -0.00017 -3.11623 D30 1.06361 0.00041 -0.00001 -0.00013 -0.00015 1.06346 D31 -1.01321 0.00041 -0.00001 -0.00012 -0.00013 -1.01334 D32 -1.06955 -0.00013 -0.00001 -0.00018 -0.00019 -1.06974 D33 3.11011 -0.00013 -0.00001 -0.00015 -0.00016 3.10995 D34 1.03329 -0.00012 -0.00001 -0.00013 -0.00014 1.03315 D35 3.12624 0.00000 0.00000 -0.00035 -0.00035 3.12588 D36 -1.07613 0.00000 0.00000 -0.00036 -0.00036 -1.07649 D37 1.01931 0.00000 0.00000 -0.00039 -0.00039 1.01891 D38 -1.05900 0.00000 0.00000 -0.00042 -0.00043 -1.05942 D39 1.02183 0.00000 0.00000 -0.00043 -0.00044 1.02139 D40 3.11726 0.00000 0.00000 -0.00046 -0.00047 3.11679 D41 1.03424 0.00000 0.00000 -0.00037 -0.00037 1.03387 D42 3.11506 0.00000 0.00000 -0.00038 -0.00038 3.11468 D43 -1.07269 0.00000 0.00000 -0.00041 -0.00041 -1.07310 D44 3.11139 0.00000 0.00000 -0.00002 -0.00002 3.11137 D45 -1.07871 0.00000 0.00000 -0.00001 -0.00001 -1.07872 D46 1.01231 0.00000 0.00000 0.00002 0.00002 1.01233 D47 0.99828 0.00000 0.00000 0.00002 0.00002 0.99830 D48 3.09137 0.00000 0.00000 0.00003 0.00003 3.09140 D49 -1.10079 0.00000 0.00000 0.00005 0.00005 -1.10074 D50 -1.10054 0.00000 0.00000 -0.00005 -0.00005 -1.10059 D51 0.99254 0.00000 0.00000 -0.00004 -0.00004 0.99250 D52 3.08357 0.00000 0.00000 -0.00002 -0.00002 3.08355 D53 1.11682 0.00000 0.00000 0.00022 0.00022 1.11704 D54 -2.01933 0.00000 0.00000 0.00028 0.00029 -2.01904 D55 -3.05548 0.00000 0.00000 0.00024 0.00024 -3.05524 D56 0.09156 0.00000 0.00000 0.00030 0.00030 0.09186 D57 -0.95826 0.00000 0.00000 0.00029 0.00029 -0.95798 D58 2.18877 0.00000 0.00000 0.00035 0.00035 2.18912 D59 -3.13544 0.00000 0.00000 -0.00001 -0.00001 -3.13545 D60 0.00848 0.00000 0.00000 0.00002 0.00002 0.00850 D61 0.00098 0.00000 0.00000 -0.00007 -0.00007 0.00091 D62 -3.13828 0.00000 0.00000 -0.00004 -0.00004 -3.13832 D63 3.13654 0.00000 0.00000 0.00002 0.00002 3.13656 D64 -0.00662 0.00000 0.00000 -0.00004 -0.00004 -0.00666 D65 0.00022 0.00000 0.00000 0.00008 0.00009 0.00031 D66 3.14025 0.00000 0.00000 0.00003 0.00003 3.14027 D67 -0.00127 0.00000 0.00000 0.00003 0.00003 -0.00125 D68 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14114 D69 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D70 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00188 D71 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D72 -3.14045 0.00000 0.00000 -0.00002 -0.00003 -3.14048 D73 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D74 -0.00056 0.00000 0.00000 -0.00002 -0.00002 -0.00058 D75 0.00083 0.00000 0.00000 0.00002 0.00002 0.00085 D76 -3.14054 0.00000 0.00000 -0.00002 -0.00002 -3.14056 D77 -3.14156 0.00000 0.00000 0.00004 0.00004 -3.14152 D78 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D79 -0.00113 0.00000 0.00000 -0.00006 -0.00007 -0.00119 D80 -3.14117 0.00000 0.00000 0.00000 -0.00001 -3.14117 D81 3.14025 0.00000 0.00000 -0.00002 -0.00002 3.14023 D82 0.00020 0.00000 0.00000 0.00004 0.00004 0.00024 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.027668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3403 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5154 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1005 -DE/DX = 0.0 ! ! R7 R(3,5) 1.546 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9199 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0967 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8951 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8944 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8959 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -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) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -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) 1.0986 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.3814 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.59 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1174 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.3891 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.2419 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.8779 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.5204 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.2566 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.7103 -DE/DX = -0.0009 ! ! A11 A(4,3,9) 103.848 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 112.2701 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9429 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4781 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1601 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1605 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.115 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8046 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4909 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0606 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.708 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5935 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7438 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.219 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2218 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8461 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2338 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2468 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6862 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3767 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.103 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.551 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.1293 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4946 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9895 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3876 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4782 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3012 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2199 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6319 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8359 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5321 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9584 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9683 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0733 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6028 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1755 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2217 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0427 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0678 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8895 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5443 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7936 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.662 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7513 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.0802 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.6403 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4207 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7475 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9325 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.9144 -DE/DX = 0.0007 ! ! D2 D(29,1,2,34) -177.8989 -DE/DX = -0.0007 ! ! D3 D(33,1,2,3) 176.9942 -DE/DX = 0.0007 ! ! D4 D(33,1,2,34) 3.0096 -DE/DX = -0.0007 ! ! D5 D(2,1,29,30) 121.4885 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.4751 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.7436 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4001 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 58.6363 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.855 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.9999 -DE/DX = -0.0026 ! ! D12 D(1,2,3,5) -84.9512 -DE/DX = -0.0013 ! ! D13 D(1,2,3,9) 148.8558 -DE/DX = -0.0013 ! ! D14 D(34,2,3,4) -151.0079 -DE/DX = -0.0013 ! ! D15 D(34,2,3,5) 89.041 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -37.1519 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.7805 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.6076 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -59.2996 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.2694 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 60.3425 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -179.3495 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.5853 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.9734 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.3346 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 64.4971 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.0257 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.0188 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.537 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 60.9402 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -58.0529 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.2809 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.1963 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.2032 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 179.1203 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.6575 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.402 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.676 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.5463 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.6058 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.2575 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.4798 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.4607 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.2694 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.8057 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.0013 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.1974 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1222 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.0708 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.0564 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.8684 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.6754 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.9892 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.699 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.066 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.2457 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.9045 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.4073 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6476 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.4861 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0561 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8103 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7105 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3792 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0127 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9229 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.073 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9754 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7951 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1074 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0196 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9346 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.922 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0322 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0477 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9396 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9981 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0146 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0645 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9757 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9229 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797602 RMS(Int)= 0.00511600 Iteration 2 RMS(Cart)= 0.00012956 RMS(Int)= 0.00511585 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511585 Iteration 1 RMS(Cart)= 0.00483176 RMS(Int)= 0.00309420 Iteration 2 RMS(Cart)= 0.00292643 RMS(Int)= 0.00344410 Iteration 3 RMS(Cart)= 0.00177170 RMS(Int)= 0.00393279 Iteration 4 RMS(Cart)= 0.00107227 RMS(Int)= 0.00429651 Iteration 5 RMS(Cart)= 0.00064882 RMS(Int)= 0.00453517 Iteration 6 RMS(Cart)= 0.00039254 RMS(Int)= 0.00468524 Iteration 7 RMS(Cart)= 0.00023747 RMS(Int)= 0.00477789 Iteration 8 RMS(Cart)= 0.00014365 RMS(Int)= 0.00483457 Iteration 9 RMS(Cart)= 0.00008689 RMS(Int)= 0.00486909 Iteration 10 RMS(Cart)= 0.00005256 RMS(Int)= 0.00489004 Iteration 11 RMS(Cart)= 0.00003179 RMS(Int)= 0.00490275 Iteration 12 RMS(Cart)= 0.00001923 RMS(Int)= 0.00491044 Iteration 13 RMS(Cart)= 0.00001163 RMS(Int)= 0.00491510 Iteration 14 RMS(Cart)= 0.00000704 RMS(Int)= 0.00491792 Iteration 15 RMS(Cart)= 0.00000426 RMS(Int)= 0.00491963 Iteration 16 RMS(Cart)= 0.00000257 RMS(Int)= 0.00492066 Iteration 17 RMS(Cart)= 0.00000156 RMS(Int)= 0.00492128 Iteration 18 RMS(Cart)= 0.00000094 RMS(Int)= 0.00492166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086703 0.003180 -0.128804 2 6 0 0.084774 0.438734 1.138834 3 6 0 1.206445 0.310283 2.149715 4 1 0 2.165379 0.492274 1.641174 5 6 0 1.214596 -1.075432 2.835136 6 1 0 1.351532 -1.876267 2.098569 7 1 0 2.018604 -1.151861 3.576444 8 1 0 0.265154 -1.268483 3.349075 9 14 0 1.143155 1.751232 3.416780 10 6 0 -0.437965 1.651209 4.456720 11 1 0 -0.478820 2.460151 5.195783 12 1 0 -1.328122 1.744341 3.823244 13 1 0 -0.519117 0.701444 4.997762 14 6 0 1.185937 3.398692 2.482566 15 1 0 1.120351 4.246610 3.174391 16 1 0 2.113443 3.512408 1.908757 17 1 0 0.351797 3.473609 1.775199 18 6 0 2.661304 1.634733 4.546483 19 6 0 3.958100 1.789513 4.018737 20 6 0 5.092077 1.701228 4.826485 21 6 0 4.956422 1.455250 6.194553 22 6 0 3.683566 1.298934 6.743758 23 6 0 2.553766 1.387527 5.927000 24 1 0 1.572359 1.262473 6.378770 25 1 0 3.569139 1.108135 7.808078 26 1 0 5.837616 1.386799 6.827445 27 1 0 6.080414 1.825555 4.390605 28 1 0 4.090620 1.985370 2.955834 29 6 0 1.232450 -0.616693 -0.879039 30 1 0 0.966534 -1.621501 -1.235058 31 1 0 1.485272 -0.027732 -1.771529 32 1 0 2.135399 -0.707428 -0.268581 33 1 0 -0.834429 0.114524 -0.702746 34 1 0 -0.869870 0.807834 1.519316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340380 0.000000 3 C 2.557300 1.515429 0.000000 4 H 2.773613 2.141058 1.100586 0.000000 5 C 3.349700 2.539023 1.545986 2.187975 0.000000 6 H 3.176997 2.808023 2.191955 2.545888 1.096640 7 H 4.335346 3.494514 2.198413 2.543618 1.096270 8 H 3.707374 2.798623 2.194765 3.102909 1.096742 9 Si 4.091814 2.834053 1.919842 2.404724 2.886771 10 C 4.900848 3.570954 3.134396 4.005974 3.577019 11 H 5.891329 4.567559 4.091526 4.847636 4.576097 12 H 4.544454 3.302566 3.358758 4.305073 3.923378 13 H 5.209249 3.914719 3.352901 4.303134 3.292416 14 C 4.422338 3.432132 3.106362 3.180333 4.488086 15 H 5.475967 4.440251 4.068420 4.187825 5.333677 16 H 4.535858 3.762413 3.336812 3.032410 4.765961 17 H 3.967289 3.112351 3.298078 3.492192 4.749912 18 C 5.581115 4.436327 3.100852 3.161009 3.516628 19 C 5.948176 5.012096 3.640464 3.247998 4.139522 20 C 7.245138 6.345529 4.919142 4.491474 5.168188 21 C 8.112183 7.094121 5.633293 5.426832 5.629502 22 C 7.864383 6.716131 5.312137 5.384418 5.197187 23 C 6.683979 5.470161 4.152543 4.395524 4.173628 24 H 6.792755 5.508937 4.350341 4.836290 4.260415 25 H 8.737413 7.554317 6.183524 6.354568 5.919628 26 H 9.131090 8.145816 6.669917 6.417391 6.585851 27 H 7.724680 6.960243 5.574335 4.966338 5.874640 28 H 5.429126 4.662657 3.431357 2.768433 4.201737 29 C 1.503273 2.550078 3.167540 2.907170 3.742440 30 H 2.153483 3.264572 3.904617 3.765366 4.114147 31 H 2.157659 3.263311 3.945649 3.518450 4.732050 32 H 2.172937 2.738534 2.783315 2.255514 3.258276 33 H 1.091005 2.083618 3.512837 3.825638 4.258064 34 H 2.068527 1.091946 2.226217 3.054041 3.102108 6 7 8 9 10 6 H 0.000000 7 H 1.775912 0.000000 8 H 1.764478 1.771972 0.000000 9 Si 3.865210 3.036421 3.145496 0.000000 10 C 4.605025 3.829728 3.200915 1.895104 0.000000 11 H 5.634487 4.680387 4.226883 2.509626 1.096481 12 H 4.823262 4.432772 3.440999 2.504490 1.096515 13 H 4.306883 3.448901 2.685864 2.522837 1.096068 14 C 5.291510 4.753676 4.835412 1.894390 3.096456 15 H 6.220969 5.487439 5.583737 2.507226 3.287677 16 H 5.445582 4.954350 5.324248 2.513431 4.057815 17 H 5.452084 5.236192 4.997203 2.507513 3.336978 18 C 4.476038 3.019792 3.950188 1.895937 3.100613 19 C 4.890725 3.550908 4.841244 2.878843 4.419994 20 C 5.850784 4.375951 5.856715 4.193299 5.542616 21 C 6.393069 4.720412 6.125639 4.727011 5.670791 22 C 6.090818 4.337092 5.459033 4.210350 4.726696 23 C 5.172485 3.501428 4.351762 2.902294 3.343906 24 H 5.312304 3.725744 4.158554 3.032571 2.808344 25 H 6.813437 5.041673 6.037163 5.057911 5.251991 26 H 7.289364 5.621268 7.085331 5.814070 6.713655 27 H 6.428005 5.101584 6.668966 5.032930 6.521045 28 H 4.811419 3.810593 5.037498 2.992464 4.782510 29 C 3.235252 4.555850 4.386050 4.906027 6.033571 30 H 3.365442 4.947521 4.650896 5.748575 6.714133 31 H 4.290994 5.490803 5.408210 5.495480 6.731178 32 H 2.753912 3.872386 4.110965 4.539982 5.874847 33 H 4.072965 5.296697 4.420300 4.853880 5.398025 34 H 3.531934 4.051600 2.991219 2.922779 3.086448 11 12 13 14 15 11 H 0.000000 12 H 1.765661 0.000000 13 H 1.770279 1.766809 0.000000 14 C 3.318708 3.294661 4.063074 0.000000 15 H 3.136049 3.560530 4.310538 1.096306 0.000000 16 H 4.316435 4.316908 4.936988 1.096565 1.768365 17 H 3.662979 3.163382 4.339159 1.096253 1.773681 18 C 3.311086 4.055935 3.345111 3.089986 3.328524 19 C 4.639122 5.290029 4.710399 3.554458 3.847475 20 C 5.634469 6.498254 5.702140 4.861406 4.998299 21 C 5.616870 6.723256 5.655268 5.636699 5.623923 22 C 4.590219 5.817629 4.589993 5.367020 5.291431 23 C 3.298755 4.429691 3.282804 4.216619 4.219702 24 H 2.653532 3.895600 2.568309 4.460176 4.401980 25 H 5.003799 6.345614 4.977661 6.267965 6.108816 26 H 6.611488 7.778230 6.650226 6.675613 6.616337 27 H 6.638869 7.430673 6.722059 5.483729 5.651806 28 H 5.111025 5.493019 5.202655 3.264758 3.739448 29 C 7.021316 5.851707 6.272341 5.236971 6.332028 30 H 7.752719 6.494672 6.815518 6.250697 7.341773 31 H 7.654453 6.508219 7.097364 5.470585 6.547159 32 H 6.835713 5.894928 6.063476 5.032942 6.117750 33 H 6.357757 4.835766 5.739312 5.001385 5.993955 34 H 4.049627 2.528858 3.497704 3.444813 4.304117 16 17 18 19 20 16 H 0.000000 17 H 1.767128 0.000000 18 C 3.283811 4.049112 0.000000 19 C 3.289855 4.568924 1.408599 0.000000 20 C 4.545962 5.909478 2.447749 1.395046 0.000000 21 C 5.539177 6.693806 2.831239 2.417137 1.396610 22 C 5.544547 6.365256 2.446589 2.782405 2.412816 23 C 4.566759 5.141776 1.406593 2.403168 2.784343 24 H 5.033488 5.250882 2.163714 3.396953 3.871758 25 H 6.534644 7.234804 3.426291 3.869711 3.400146 26 H 6.525426 7.744300 3.918318 3.403469 2.158365 27 H 4.974124 6.509492 3.427976 2.154948 1.087317 28 H 2.708772 4.193751 2.167038 1.088892 2.140792 29 C 5.059390 4.954907 6.045398 6.099772 7.267908 30 H 6.128295 5.949765 6.848469 6.941675 8.050027 31 H 5.145065 5.111109 6.638081 6.553201 7.715706 32 H 4.748504 4.983908 5.380254 5.285646 6.364217 33 H 5.201492 4.339447 6.487341 6.932989 8.259146 34 H 4.045558 2.943518 4.724055 5.524500 6.876069 21 22 23 24 25 21 C 0.000000 22 C 1.395071 0.000000 23 C 2.418455 1.396922 0.000000 24 H 3.394551 2.142834 1.087609 0.000000 25 H 2.156039 1.087324 2.155805 2.460462 0.000000 26 H 1.087079 2.157465 3.405066 4.290592 2.487022 27 H 2.157478 3.399933 3.871643 4.959074 4.301199 28 H 3.394105 3.871080 3.398112 4.310535 4.958403 29 C 8.258125 8.233142 7.216990 7.504838 9.159757 30 H 8.976899 8.920354 7.928974 8.164233 9.798100 31 H 8.815134 8.893967 7.900126 8.252247 9.869223 32 H 7.376140 7.456219 6.553555 6.955918 8.401446 33 H 9.105177 8.790082 7.553406 7.566921 9.633940 34 H 7.498177 6.947644 5.611150 5.457607 7.703473 26 27 28 29 30 26 H 0.000000 27 H 2.487900 0.000000 28 H 4.289483 2.458331 0.000000 29 C 9.198448 7.565480 5.444825 0.000000 30 H 9.888441 8.347577 6.350827 1.098681 0.000000 31 H 9.740953 7.907079 5.760935 1.098787 1.759827 32 H 8.273197 6.609626 4.633669 1.093714 1.770835 33 H 10.140940 8.756992 6.414154 2.199487 2.557461 34 H 8.573319 7.588577 5.296851 3.493012 4.106169 31 32 33 34 31 H 0.000000 32 H 1.772993 0.000000 33 H 2.558035 3.111910 0.000000 34 H 4.132133 3.811068 2.327982 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0175662 0.3303559 0.3044471 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9414595049 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.003965 0.004884 -0.002044 Rot= 1.000000 -0.000169 0.000165 0.000050 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) = -796.937702192 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 0.001466325 0.003168383 -0.001314573 2 6 -0.003110243 -0.009127255 0.001617905 3 6 -0.000220663 0.010374556 0.001687031 4 1 0.000866617 -0.006703008 -0.001146943 5 6 0.001180247 0.000536491 -0.001674392 6 1 -0.000002345 -0.000181667 0.000106339 7 1 0.000007921 0.000031542 -0.000072589 8 1 0.000019585 0.000387863 -0.000209521 9 14 -0.000694744 -0.000377602 0.000949416 10 6 0.000024511 0.000268323 0.000184345 11 1 -0.000096234 -0.000013200 0.000049318 12 1 0.000000878 0.000000926 -0.000003066 13 1 0.000019987 -0.000012062 -0.000016329 14 6 0.000034479 -0.000083493 -0.000137375 15 1 0.000014726 -0.000048061 0.000021403 16 1 0.000012838 0.000049786 -0.000012914 17 1 0.000012859 0.000027397 0.000010346 18 6 0.000011459 0.000082736 0.000004601 19 6 -0.000003490 -0.000016181 0.000050415 20 6 0.000015242 -0.000010720 -0.000003234 21 6 -0.000000831 0.000001977 -0.000002382 22 6 -0.000005770 -0.000008725 -0.000002240 23 6 0.000013696 -0.000009929 0.000007706 24 1 -0.000005974 0.000010930 0.000002113 25 1 -0.000002839 -0.000001647 0.000003194 26 1 -0.000002207 0.000002559 0.000003678 27 1 0.000001198 0.000000138 0.000006801 28 1 0.000021006 0.000012727 -0.000003211 29 6 0.000151892 0.000250618 0.000006778 30 1 -0.000075877 0.000054546 0.000011270 31 1 0.000023872 -0.000044321 -0.000019345 32 1 -0.000010710 0.000100788 0.000113680 33 1 0.000037300 0.000161988 -0.000091551 34 1 0.000295291 0.001113598 -0.000126673 ------------------------------------------------------------------- Cartesian Forces: Max 0.010374556 RMS 0.001641852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004439125 RMS 0.000593304 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 --- 0.00103 0.00162 0.00163 0.00249 0.00284 Eigenvalues --- 0.00634 0.01082 0.01491 0.01919 0.01994 Eigenvalues --- 0.02074 0.02094 0.02137 0.02143 0.02145 Eigenvalues --- 0.02158 0.02309 0.02697 0.03265 0.03519 Eigenvalues --- 0.03570 0.04051 0.04477 0.05156 0.05272 Eigenvalues --- 0.05404 0.05490 0.05649 0.05802 0.05829 Eigenvalues --- 0.07119 0.07255 0.09135 0.11874 0.13233 Eigenvalues --- 0.14246 0.15247 0.15766 0.15901 0.15971 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16050 0.16062 0.16082 0.16137 Eigenvalues --- 0.16282 0.16299 0.16736 0.17160 0.17449 Eigenvalues --- 0.18756 0.19750 0.19924 0.19986 0.21616 Eigenvalues --- 0.21998 0.22015 0.23432 0.24231 0.24346 Eigenvalues --- 0.28669 0.32290 0.32688 0.33810 0.33866 Eigenvalues --- 0.33918 0.34001 0.34076 0.34091 0.34098 Eigenvalues --- 0.34101 0.34130 0.34226 0.34436 0.34567 Eigenvalues --- 0.34616 0.34774 0.34847 0.34994 0.35102 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41451 Eigenvalues --- 0.44797 0.45535 0.46273 0.46337 0.58790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.62000091D-04 EMin= 1.03444134D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03252996 RMS(Int)= 0.00032652 Iteration 2 RMS(Cart)= 0.00073606 RMS(Int)= 0.00005879 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005879 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53295 0.00002 0.00000 -0.00034 -0.00034 2.53261 R2 2.84077 -0.00015 0.00000 0.00010 0.00010 2.84088 R3 2.06170 0.00004 0.00000 -0.00019 -0.00019 2.06151 R4 2.86375 0.00042 0.00000 0.00400 0.00400 2.86775 R5 2.06348 0.00008 0.00000 -0.00014 -0.00014 2.06334 R6 2.07981 0.00018 0.00000 0.00071 0.00071 2.08052 R7 2.92149 -0.00151 0.00000 0.00032 0.00032 2.92181 R8 3.62798 0.00065 0.00000 -0.00172 -0.00172 3.62626 R9 2.07235 0.00006 0.00000 -0.00019 -0.00019 2.07216 R10 2.07165 -0.00005 0.00000 0.00007 0.00007 2.07172 R11 2.07254 -0.00018 0.00000 -0.00022 -0.00022 2.07232 R12 3.58123 0.00015 0.00000 -0.00013 -0.00013 3.58110 R13 3.57988 0.00001 0.00000 0.00059 0.00059 3.58047 R14 3.58280 0.00008 0.00000 -0.00030 -0.00030 3.58250 R15 2.07205 0.00003 0.00000 0.00001 0.00001 2.07206 R16 2.07211 0.00000 0.00000 -0.00002 -0.00002 2.07209 R17 2.07127 0.00000 0.00000 -0.00004 -0.00004 2.07123 R18 2.07172 -0.00002 0.00000 0.00008 0.00008 2.07180 R19 2.07221 0.00002 0.00000 -0.00009 -0.00009 2.07212 R20 2.07162 -0.00002 0.00000 0.00014 0.00014 2.07176 R21 2.66187 0.00003 0.00000 0.00000 0.00000 2.66187 R22 2.65808 0.00001 0.00000 -0.00003 -0.00003 2.65804 R23 2.63625 0.00001 0.00000 0.00008 0.00008 2.63633 R24 2.05771 0.00001 0.00000 -0.00003 -0.00003 2.05768 R25 2.63921 -0.00001 0.00000 -0.00003 -0.00003 2.63918 R26 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R27 2.63630 0.00000 0.00000 -0.00002 -0.00002 2.63628 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63980 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05528 0.00000 0.00000 0.00005 0.00005 2.05533 R32 2.07621 -0.00003 0.00000 -0.00007 -0.00007 2.07614 R33 2.07641 0.00000 0.00000 -0.00009 -0.00009 2.07631 R34 2.06682 0.00004 0.00000 -0.00003 -0.00003 2.06679 A1 2.22317 -0.00046 0.00000 -0.00356 -0.00356 2.21961 A2 2.05233 0.00025 0.00000 0.00151 0.00151 2.05384 A3 2.00759 0.00021 0.00000 0.00202 0.00201 2.00960 A4 2.21711 -0.00030 0.00000 -0.00271 -0.00289 2.21422 A5 2.02710 0.00053 0.00000 0.00339 0.00321 2.03031 A6 2.03009 0.00002 0.00000 0.00369 0.00351 2.03360 A7 1.89934 0.00027 0.00000 -0.00028 -0.00089 1.89845 A8 1.95586 -0.00079 0.00000 -0.00817 -0.00827 1.94759 A9 1.93075 0.00093 0.00000 0.01402 0.01396 1.94471 A10 1.92675 -0.00234 0.00000 -0.02989 -0.02994 1.89680 A11 1.78193 0.00216 0.00000 0.02800 0.02794 1.80987 A12 1.96093 0.00000 0.00000 -0.00113 -0.00102 1.95991 A13 1.93631 0.00041 0.00000 0.00133 0.00133 1.93764 A14 1.94567 -0.00002 0.00000 0.00018 0.00018 1.94585 A15 1.94010 -0.00064 0.00000 -0.00103 -0.00103 1.93907 A16 1.88777 -0.00011 0.00000 -0.00033 -0.00033 1.88744 A17 1.86952 0.00010 0.00000 -0.00035 -0.00035 1.86917 A18 1.88153 0.00026 0.00000 0.00017 0.00017 1.88169 A19 1.92843 0.00029 0.00000 0.00056 0.00056 1.92898 A20 1.90340 -0.00019 0.00000 -0.00094 -0.00094 1.90246 A21 1.89731 -0.00003 0.00000 -0.00005 -0.00005 1.89726 A22 1.91278 -0.00003 0.00000 -0.00017 -0.00017 1.91261 A23 1.91543 -0.00011 0.00000 0.00024 0.00024 1.91567 A24 1.90625 0.00007 0.00000 0.00036 0.00036 1.90661 A25 1.94123 0.00016 0.00000 0.00057 0.00057 1.94180 A26 1.93456 -0.00002 0.00000 -0.00017 -0.00017 1.93439 A27 1.95884 -0.00007 0.00000 -0.00049 -0.00049 1.95835 A28 1.87181 -0.00006 0.00000 -0.00009 -0.00009 1.87172 A29 1.87949 -0.00004 0.00000 0.00023 0.00023 1.87972 A30 1.87409 0.00002 0.00000 -0.00003 -0.00003 1.87406 A31 1.93913 -0.00009 0.00000 -0.00001 -0.00001 1.93912 A32 1.94694 0.00007 0.00000 -0.00039 -0.00039 1.94656 A33 1.93955 0.00004 0.00000 0.00113 0.00113 1.94069 A34 1.87613 -0.00001 0.00000 -0.00016 -0.00016 1.87597 A35 1.88474 0.00001 0.00000 -0.00104 -0.00104 1.88371 A36 1.87429 -0.00003 0.00000 0.00041 0.00041 1.87470 A37 2.10271 0.00006 0.00000 -0.00009 -0.00009 2.10262 A38 2.13458 -0.00002 0.00000 0.00009 0.00009 2.13467 A39 2.04588 -0.00004 0.00000 0.00000 0.00000 2.04588 A40 2.12287 0.00002 0.00000 -0.00003 -0.00003 2.12285 A41 2.09154 0.00001 0.00000 0.00003 0.00003 2.09156 A42 2.06877 -0.00003 0.00000 0.00000 0.00000 2.06877 A43 2.09367 0.00000 0.00000 0.00001 0.00001 2.09367 A44 2.09384 0.00001 0.00000 -0.00006 -0.00006 2.09378 A45 2.09568 0.00000 0.00000 0.00005 0.00005 2.09573 A46 2.08747 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09746 0.00000 0.00000 0.00006 0.00006 2.09752 A48 2.09826 0.00000 0.00000 -0.00005 -0.00005 2.09821 A49 2.09514 0.00001 0.00000 0.00000 0.00000 2.09514 A50 2.09558 -0.00001 0.00000 0.00000 0.00000 2.09558 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12135 0.00002 0.00000 0.00002 0.00002 2.12136 A53 2.09079 -0.00001 0.00000 0.00004 0.00004 2.09083 A54 2.07105 -0.00001 0.00000 -0.00006 -0.00006 2.07098 A55 1.93303 -0.00009 0.00000 0.00173 0.00173 1.93476 A56 1.93876 0.00012 0.00000 -0.00059 -0.00059 1.93817 A57 1.96588 -0.00018 0.00000 -0.00143 -0.00143 1.96445 A58 1.85740 0.00000 0.00000 -0.00008 -0.00008 1.85732 A59 1.88053 0.00014 0.00000 0.00040 0.00040 1.88093 A60 1.88375 0.00004 0.00000 0.00004 0.00004 1.88378 D1 -0.09035 0.00093 0.00000 0.01219 0.01219 -0.07816 D2 -3.08290 -0.00124 0.00000 -0.02454 -0.02454 -3.10744 D3 3.06705 0.00111 0.00000 0.01468 0.01468 3.08173 D4 0.07450 -0.00106 0.00000 -0.02205 -0.02205 0.05245 D5 2.12043 0.00007 0.00000 -0.01735 -0.01735 2.10308 D6 -2.10255 0.00008 0.00000 -0.01672 -0.01672 -2.11928 D7 0.01305 0.00008 0.00000 -0.01811 -0.01810 -0.00505 D8 -1.03663 -0.00011 0.00000 -0.01979 -0.01979 -1.05642 D9 1.02358 -0.00010 0.00000 -0.01916 -0.01916 1.00441 D10 3.13918 -0.00010 0.00000 -0.02054 -0.02054 3.11864 D11 0.69813 -0.00444 0.00000 0.00000 0.00000 0.69813 D12 -1.43769 -0.00114 0.00000 0.04341 0.04340 -1.39428 D13 2.64241 -0.00126 0.00000 0.04024 0.04025 2.68266 D14 -2.59273 -0.00223 0.00000 0.03676 0.03677 -2.55596 D15 1.55465 0.00107 0.00000 0.08017 0.08017 1.63482 D16 -0.64844 0.00095 0.00000 0.07700 0.07702 -0.57142 D17 1.05359 -0.00088 0.00000 -0.01749 -0.01739 1.03620 D18 -3.12450 -0.00075 0.00000 -0.01688 -0.01678 -3.14128 D19 -1.02475 -0.00086 0.00000 -0.01725 -0.01715 -1.04190 D20 -1.06655 0.00096 0.00000 0.00947 0.00937 -1.05718 D21 1.03855 0.00109 0.00000 0.01008 0.00998 1.04853 D22 3.13830 0.00098 0.00000 0.00971 0.00961 -3.13528 D23 -3.04301 -0.00026 0.00000 -0.00609 -0.00608 -3.04909 D24 -0.93791 -0.00013 0.00000 -0.00548 -0.00547 -0.94339 D25 1.16184 -0.00024 0.00000 -0.00585 -0.00584 1.15600 D26 1.13471 -0.00073 0.00000 -0.01424 -0.01433 1.12039 D27 -0.96878 -0.00076 0.00000 -0.01378 -0.01386 -0.98265 D28 -3.04559 -0.00072 0.00000 -0.01364 -0.01372 -3.05931 D29 -3.12958 0.00109 0.00000 0.00588 0.00598 -3.12360 D30 1.05011 0.00107 0.00000 0.00634 0.00644 1.05655 D31 -1.02670 0.00111 0.00000 0.00648 0.00659 -1.02011 D32 -1.06555 -0.00041 0.00000 -0.01352 -0.01353 -1.07908 D33 3.11414 -0.00044 0.00000 -0.01306 -0.01307 3.10107 D34 1.03734 -0.00040 0.00000 -0.01292 -0.01293 1.02441 D35 3.12588 0.00004 0.00000 -0.00059 -0.00059 3.12529 D36 -1.07649 0.00006 0.00000 -0.00045 -0.00045 -1.07694 D37 1.01891 0.00003 0.00000 -0.00095 -0.00095 1.01797 D38 -1.05942 -0.00003 0.00000 -0.00152 -0.00152 -1.06094 D39 1.02139 -0.00001 0.00000 -0.00138 -0.00138 1.02002 D40 3.11679 -0.00004 0.00000 -0.00187 -0.00187 3.11492 D41 1.03387 -0.00002 0.00000 -0.00104 -0.00104 1.03283 D42 3.11468 0.00000 0.00000 -0.00089 -0.00089 3.11379 D43 -1.07310 -0.00004 0.00000 -0.00139 -0.00139 -1.07449 D44 3.11137 0.00011 0.00000 0.00263 0.00263 3.11400 D45 -1.07872 0.00009 0.00000 0.00216 0.00216 -1.07656 D46 1.01233 0.00013 0.00000 0.00318 0.00318 1.01551 D47 0.99830 -0.00010 0.00000 0.00263 0.00263 1.00093 D48 3.09140 -0.00013 0.00000 0.00216 0.00216 3.09356 D49 -1.10074 -0.00009 0.00000 0.00319 0.00319 -1.09755 D50 -1.10059 0.00001 0.00000 0.00223 0.00223 -1.09837 D51 0.99250 -0.00002 0.00000 0.00176 0.00176 0.99426 D52 3.08355 0.00002 0.00000 0.00278 0.00278 3.08633 D53 1.11704 -0.00016 0.00000 -0.01001 -0.01001 1.10703 D54 -2.01904 -0.00015 0.00000 -0.00904 -0.00904 -2.02808 D55 -3.05524 0.00010 0.00000 -0.00922 -0.00922 -3.06446 D56 0.09186 0.00011 0.00000 -0.00824 -0.00824 0.08361 D57 -0.95798 0.00004 0.00000 -0.00906 -0.00906 -0.96703 D58 2.18912 0.00006 0.00000 -0.00808 -0.00808 2.18104 D59 -3.13545 0.00002 0.00000 -0.00032 -0.00032 -3.13576 D60 0.00850 0.00002 0.00000 -0.00038 -0.00038 0.00812 D61 0.00091 0.00001 0.00000 -0.00124 -0.00124 -0.00033 D62 -3.13832 0.00000 0.00000 -0.00131 -0.00131 -3.13963 D63 3.13656 -0.00002 0.00000 0.00081 0.00081 3.13738 D64 -0.00666 -0.00002 0.00000 -0.00023 -0.00023 -0.00689 D65 0.00031 0.00000 0.00000 0.00176 0.00176 0.00206 D66 3.14027 0.00000 0.00000 0.00071 0.00071 3.14099 D67 -0.00125 0.00000 0.00000 0.00039 0.00039 -0.00086 D68 -3.14114 0.00000 0.00000 0.00015 0.00015 -3.14099 D69 3.13802 0.00000 0.00000 0.00045 0.00045 3.13847 D70 -0.00188 0.00000 0.00000 0.00022 0.00022 -0.00166 D71 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D72 -3.14048 0.00000 0.00000 -0.00061 -0.00061 -3.14109 D73 3.14023 0.00000 0.00000 0.00024 0.00024 3.14048 D74 -0.00058 0.00000 0.00000 -0.00037 -0.00037 -0.00096 D75 0.00085 0.00000 0.00000 0.00050 0.00050 0.00135 D76 -3.14056 0.00000 0.00000 -0.00055 -0.00055 -3.14111 D77 -3.14152 0.00000 0.00000 0.00111 0.00111 -3.14040 D78 0.00025 0.00000 0.00000 0.00007 0.00007 0.00033 D79 -0.00119 0.00000 0.00000 -0.00142 -0.00142 -0.00261 D80 -3.14117 0.00000 0.00000 -0.00039 -0.00039 -3.14156 D81 3.14023 0.00000 0.00000 -0.00038 -0.00038 3.13985 D82 0.00024 0.00000 0.00000 0.00065 0.00065 0.00090 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.171641 0.001800 NO RMS Displacement 0.032541 0.001200 NO Predicted change in Energy=-1.856369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079732 -0.013027 -0.131725 2 6 0 0.083056 0.454811 1.124159 3 6 0 1.210424 0.344100 2.133976 4 1 0 2.167799 0.507790 1.615559 5 6 0 1.241027 -1.050005 2.801904 6 1 0 1.374710 -1.841283 2.054639 7 1 0 2.055786 -1.128087 3.531257 8 1 0 0.300430 -1.257310 3.326196 9 14 0 1.141296 1.766298 3.420396 10 6 0 -0.440537 1.647985 4.457206 11 1 0 -0.484451 2.446018 5.207867 12 1 0 -1.330173 1.748025 3.824073 13 1 0 -0.519789 0.690160 4.984092 14 6 0 1.179738 3.426209 2.507641 15 1 0 1.113459 4.264892 3.210636 16 1 0 2.106569 3.549017 1.934709 17 1 0 0.344539 3.510163 1.802424 18 6 0 2.658760 1.638984 4.549586 19 6 0 3.956028 1.793469 4.022915 20 6 0 5.089662 1.697696 4.830360 21 6 0 4.953164 1.443821 6.196885 22 6 0 3.679847 1.287153 6.744895 23 6 0 2.550446 1.382673 5.928364 24 1 0 1.568682 1.256814 6.379198 25 1 0 3.564784 1.089725 7.807933 26 1 0 5.834061 1.368951 6.829467 27 1 0 6.078351 1.822136 4.395335 28 1 0 4.089240 1.994972 2.961167 29 6 0 1.219287 -0.670434 -0.859204 30 1 0 0.947201 -1.686915 -1.175048 31 1 0 1.473931 -0.118561 -1.774527 32 1 0 2.122569 -0.741776 -0.246692 33 1 0 -0.836915 0.100300 -0.712231 34 1 0 -0.858126 0.871881 1.488050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.557227 1.517547 0.000000 4 H 2.772053 2.142530 1.100962 0.000000 5 C 3.321161 2.533810 1.546154 2.166343 0.000000 6 H 3.130443 2.793960 2.192985 2.517921 1.096539 7 H 4.308780 3.491611 2.198718 2.521614 1.096305 8 H 3.681599 2.797781 2.194081 3.086896 1.096623 9 Si 4.112235 2.848257 1.918932 2.427959 2.885141 10 C 4.907945 3.578688 3.134195 4.022240 3.584247 11 H 5.905629 4.578607 4.091389 4.867837 4.581278 12 H 4.553843 3.310461 3.358879 4.318741 3.935082 13 H 5.198604 3.913808 3.352097 4.313166 3.300090 14 C 4.472651 3.456289 3.104829 3.207685 4.486294 15 H 5.526352 4.464508 4.067089 4.215652 5.332116 16 H 4.589813 3.784932 3.333808 3.058540 4.759432 17 H 4.027893 3.140635 3.299036 3.517590 4.753712 18 C 5.594212 4.446354 3.099931 3.182634 3.506425 19 C 5.962393 5.019433 3.634157 3.262836 4.116727 20 C 7.255912 6.351913 4.914386 4.504232 5.145531 21 C 8.119363 7.101313 5.632470 5.442698 5.614715 22 C 7.870146 6.724758 5.314881 5.404052 5.192044 23 C 6.691569 5.479902 4.155920 4.417253 4.172200 24 H 6.798647 5.519577 4.356983 4.859242 4.269169 25 H 8.740699 7.562961 6.188113 6.374614 5.919342 26 H 9.136759 8.152316 6.669031 6.431790 6.570280 27 H 7.735989 6.965180 5.567319 4.974644 5.847044 28 H 5.447403 4.668641 3.420118 2.777465 4.172477 29 C 1.503328 2.547730 3.160457 2.900403 3.680796 30 H 2.154745 3.258848 3.891523 3.754208 4.038333 31 H 2.157249 3.265834 3.944603 3.516596 4.676061 32 H 2.171975 2.733253 2.771050 2.243087 3.188426 33 H 1.090904 2.084311 3.514532 3.822690 4.241484 34 H 2.070341 1.091873 2.230398 3.050417 3.134693 6 7 8 9 10 6 H 0.000000 7 H 1.775644 0.000000 8 H 1.764074 1.772011 0.000000 9 Si 3.864507 3.037440 3.139767 0.000000 10 C 4.608952 3.846502 3.204521 1.895037 0.000000 11 H 5.637400 4.694470 4.227454 2.510005 1.096485 12 H 4.830158 4.452244 3.455256 2.504286 1.096502 13 H 4.310339 3.471360 2.685893 2.522384 1.096047 14 C 5.290529 4.749406 4.835139 1.894704 3.096477 15 H 6.220125 5.484067 5.582929 2.507538 3.288927 16 H 5.441079 4.942352 5.319696 2.513385 4.057667 17 H 5.455533 5.237422 5.005260 2.508729 3.336453 18 C 4.470548 3.009527 3.930258 1.895779 3.100686 19 C 4.873267 3.519678 4.812075 2.878626 4.420357 20 C 5.833513 4.344781 5.825060 4.193126 5.542997 21 C 6.383999 4.702668 6.097943 4.726862 5.670994 22 C 6.090917 4.335715 5.438957 4.210239 4.726657 23 C 5.175132 3.506384 4.336285 2.902202 3.343752 24 H 5.323311 3.746437 4.153325 3.032614 2.807852 25 H 6.818183 5.048338 6.020843 5.057818 5.251821 26 H 7.279451 5.602567 7.056291 5.813923 6.713871 27 H 6.404978 5.062754 6.634035 5.032707 6.521507 28 H 4.786160 3.770071 5.006563 2.992250 4.783034 29 C 3.144126 4.492808 4.325078 4.925314 6.032768 30 H 3.261513 4.867294 4.567720 5.751561 6.691013 31 H 4.200015 5.432222 5.356419 5.536295 6.754284 32 H 2.657882 3.798236 4.043699 4.549820 5.865759 33 H 4.039381 5.280515 4.409711 4.875189 5.410686 34 H 3.559191 4.082334 3.042119 2.920895 3.097193 11 12 13 14 15 11 H 0.000000 12 H 1.765595 0.000000 13 H 1.770413 1.766761 0.000000 14 C 3.319867 3.293774 4.062901 0.000000 15 H 3.138559 3.561217 4.311769 1.096351 0.000000 16 H 4.317818 4.315607 4.936553 1.096517 1.768257 17 H 3.662878 3.161781 4.338489 1.096328 1.773109 18 C 3.311255 4.055841 3.345480 3.090505 3.328083 19 C 4.641959 5.290135 4.708938 3.559450 3.853301 20 C 5.636775 6.498417 5.701290 4.865212 5.002418 21 C 5.616957 6.723325 5.656155 5.637298 5.623118 22 C 4.587679 5.817551 4.592795 5.364739 5.286233 23 C 3.295515 4.429529 3.285966 4.213814 4.214043 24 H 2.646049 3.895294 2.574710 4.454942 4.392669 25 H 4.999617 6.345479 4.981713 6.264240 6.101296 26 H 6.611600 7.778325 6.651134 6.676318 6.615625 27 H 6.642274 7.430886 6.720376 5.489340 5.658685 28 H 5.115638 5.493235 5.199799 3.274039 3.751006 29 C 7.030246 5.855065 6.246576 5.302801 6.397831 30 H 7.737724 6.478924 6.762954 6.305577 7.394990 31 H 7.691954 6.533871 7.092805 5.566768 6.648041 32 H 6.834530 5.889964 6.032711 5.084032 6.167507 33 H 6.377632 4.851429 5.735556 5.049369 6.044557 34 H 4.056425 2.539185 3.517073 3.423017 4.285671 16 17 18 19 20 16 H 0.000000 17 H 1.767415 0.000000 18 C 3.284924 4.050164 0.000000 19 C 3.295915 4.573890 1.408600 0.000000 20 C 4.550937 5.913512 2.447767 1.395086 0.000000 21 C 5.540857 6.694810 2.831249 2.417164 1.396594 22 C 5.543385 6.363495 2.446586 2.782410 2.412793 23 C 4.565014 5.139613 1.406575 2.403154 2.784325 24 H 5.029612 5.246234 2.163747 3.396982 3.871766 25 H 6.532172 7.231503 3.426279 3.869714 3.400121 26 H 6.527292 7.745373 3.918330 3.403522 2.158386 27 H 4.981150 6.515307 3.427964 2.154942 1.087307 28 H 2.720232 4.202532 2.167043 1.088879 2.140817 29 C 5.137800 5.032578 6.054792 6.115199 7.277292 30 H 6.199170 6.019814 6.838309 6.941536 8.042419 31 H 5.254502 5.218979 6.669872 6.589916 7.745762 32 H 4.813489 5.043734 5.381432 5.293258 6.366406 33 H 5.250146 4.398464 6.501847 6.946994 8.270206 34 H 4.019450 2.916464 4.725457 5.518237 6.872350 21 22 23 24 25 21 C 0.000000 22 C 1.395061 0.000000 23 C 2.418448 1.396922 0.000000 24 H 3.394543 2.142818 1.087636 0.000000 25 H 2.156028 1.087321 2.155801 2.460411 0.000000 26 H 1.087081 2.157425 3.405041 4.290545 2.486963 27 H 2.157487 3.399920 3.871617 4.959073 4.301194 28 H 3.394113 3.871073 3.398095 4.310571 4.958393 29 C 8.258348 8.228537 7.215145 7.498722 9.149797 30 H 8.955146 8.890327 7.902609 8.131323 9.759888 31 H 8.836827 8.911938 7.921308 8.269454 9.882062 32 H 7.369450 7.444727 6.544286 6.942880 8.385187 33 H 9.114052 8.798777 7.564139 7.577123 9.640908 34 H 7.501422 6.957016 5.621002 5.473655 7.716897 26 27 28 29 30 26 H 0.000000 27 H 2.487981 0.000000 28 H 4.289527 2.458307 0.000000 29 C 9.196244 7.578496 5.471404 0.000000 30 H 9.863670 8.346934 6.366866 1.098645 0.000000 31 H 9.759720 7.939407 5.808069 1.098737 1.759703 32 H 8.264525 6.615911 4.652736 1.093700 1.771052 33 H 10.148330 8.767716 6.430446 2.200817 2.567373 34 H 8.576899 7.580897 5.282787 3.493420 4.110807 31 32 33 34 31 H 0.000000 32 H 1.772966 0.000000 33 H 2.552720 3.111971 0.000000 34 H 4.130844 3.807593 2.331743 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0162253 0.3304046 0.3036977 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7823520577 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001384 0.006455 -0.000802 Rot= 1.000000 -0.000070 0.000121 0.000243 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) = -796.937879238 A.U. after 12 cycles NFock= 12 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 0.001531528 0.002924507 -0.001032002 2 6 -0.002071638 -0.005599877 0.001717063 3 6 0.000405455 0.005747970 0.000090156 4 1 0.000258014 -0.003444538 -0.000697375 5 6 -0.000049329 0.000058077 0.000053131 6 1 -0.000007728 -0.000005471 0.000070293 7 1 -0.000012769 0.000046847 -0.000033245 8 1 0.000006418 -0.000026083 -0.000001996 9 14 -0.000051771 -0.000006413 -0.000063295 10 6 0.000002257 0.000028469 0.000020480 11 1 0.000008490 -0.000005561 -0.000006883 12 1 -0.000009583 -0.000012096 0.000001818 13 1 -0.000024765 -0.000007348 0.000011091 14 6 -0.000046587 0.000038683 0.000080556 15 1 0.000011557 -0.000023551 0.000002951 16 1 0.000012564 0.000004154 -0.000023566 17 1 0.000027036 -0.000025509 -0.000014192 18 6 0.000035441 -0.000114642 -0.000042609 19 6 0.000018913 0.000060953 0.000050425 20 6 -0.000017956 -0.000022793 -0.000029526 21 6 -0.000002835 -0.000003961 0.000010027 22 6 -0.000005693 -0.000096387 -0.000019042 23 6 -0.000038832 0.000162840 0.000038237 24 1 0.000006543 0.000003083 -0.000001775 25 1 -0.000004798 0.000003740 0.000001971 26 1 -0.000001967 0.000032038 0.000003631 27 1 0.000005747 -0.000006732 0.000006211 28 1 0.000003800 0.000020187 -0.000001262 29 6 -0.000019410 0.000086188 -0.000075601 30 1 -0.000036735 -0.000029419 0.000004743 31 1 -0.000033815 -0.000002574 0.000019910 32 1 0.000018439 0.000036982 -0.000065985 33 1 0.000002154 0.000046777 -0.000062719 34 1 0.000081856 0.000131462 -0.000011620 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747970 RMS 0.000971913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818498 RMS 0.000341883 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= -1.77D-04 DEPred=-1.86D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.4853D-01 4.8223D-01 Trust test= 9.54D-01 RLast= 1.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00161 0.00163 0.00249 0.00284 Eigenvalues --- 0.00635 0.01093 0.01491 0.01876 0.01995 Eigenvalues --- 0.02074 0.02095 0.02137 0.02143 0.02145 Eigenvalues --- 0.02157 0.02305 0.02721 0.03261 0.03513 Eigenvalues --- 0.03739 0.04081 0.04478 0.05169 0.05267 Eigenvalues --- 0.05404 0.05492 0.05638 0.05801 0.05829 Eigenvalues --- 0.07128 0.07250 0.09141 0.11878 0.13250 Eigenvalues --- 0.14227 0.15252 0.15764 0.15899 0.15972 Eigenvalues --- 0.15992 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16052 0.16071 0.16080 0.16139 Eigenvalues --- 0.16278 0.16288 0.16747 0.17196 0.17527 Eigenvalues --- 0.18767 0.19749 0.19917 0.19987 0.21659 Eigenvalues --- 0.21998 0.22015 0.23432 0.24297 0.24475 Eigenvalues --- 0.28594 0.32295 0.32704 0.33808 0.33862 Eigenvalues --- 0.33918 0.34002 0.34076 0.34092 0.34098 Eigenvalues --- 0.34101 0.34132 0.34227 0.34434 0.34571 Eigenvalues --- 0.34616 0.34773 0.34847 0.34994 0.35102 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41451 Eigenvalues --- 0.44796 0.45535 0.46273 0.46337 0.58792 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.08808351D-06 EMin= 1.03440211D-03 Quartic linear search produced a step of -0.02577. Iteration 1 RMS(Cart)= 0.00474497 RMS(Int)= 0.00002190 Iteration 2 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53261 0.00006 0.00001 -0.00002 -0.00001 2.53260 R2 2.84088 -0.00005 0.00000 -0.00032 -0.00032 2.84055 R3 2.06151 0.00004 0.00000 0.00015 0.00015 2.06166 R4 2.86775 -0.00010 -0.00010 -0.00026 -0.00036 2.86739 R5 2.06334 -0.00002 0.00000 -0.00004 -0.00004 2.06330 R6 2.08052 0.00004 -0.00002 0.00019 0.00018 2.08069 R7 2.92181 -0.00003 -0.00001 -0.00032 -0.00032 2.92148 R8 3.62626 0.00003 0.00004 0.00043 0.00048 3.62673 R9 2.07216 -0.00005 0.00000 -0.00012 -0.00011 2.07205 R10 2.07172 -0.00004 0.00000 -0.00010 -0.00010 2.07162 R11 2.07232 0.00000 0.00001 -0.00002 -0.00002 2.07230 R12 3.58110 0.00003 0.00000 0.00019 0.00019 3.58130 R13 3.58047 -0.00003 -0.00002 -0.00014 -0.00015 3.58032 R14 3.58250 0.00001 0.00001 0.00009 0.00010 3.58260 R15 2.07206 -0.00001 0.00000 -0.00004 -0.00004 2.07202 R16 2.07209 0.00000 0.00000 0.00003 0.00003 2.07212 R17 2.07123 0.00001 0.00000 0.00004 0.00004 2.07127 R18 2.07180 -0.00002 0.00000 -0.00005 -0.00005 2.07175 R19 2.07212 0.00002 0.00000 0.00006 0.00006 2.07218 R20 2.07176 -0.00001 0.00000 -0.00002 -0.00002 2.07174 R21 2.66187 0.00001 0.00000 0.00003 0.00003 2.66190 R22 2.65804 0.00000 0.00000 -0.00001 -0.00001 2.65803 R23 2.63633 -0.00002 0.00000 -0.00005 -0.00005 2.63628 R24 2.05768 0.00001 0.00000 0.00003 0.00004 2.05772 R25 2.63918 0.00001 0.00000 0.00002 0.00002 2.63920 R26 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R27 2.63628 0.00000 0.00000 0.00000 0.00000 2.63629 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 -0.00001 0.00000 0.00000 0.00000 2.63980 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05533 -0.00001 0.00000 -0.00002 -0.00002 2.05531 R32 2.07614 0.00003 0.00000 0.00024 0.00024 2.07638 R33 2.07631 -0.00003 0.00000 -0.00019 -0.00019 2.07612 R34 2.06679 -0.00003 0.00000 -0.00004 -0.00004 2.06676 A1 2.21961 0.00034 0.00009 0.00142 0.00151 2.22112 A2 2.05384 -0.00014 -0.00004 -0.00057 -0.00061 2.05323 A3 2.00960 -0.00020 -0.00005 -0.00088 -0.00093 2.00867 A4 2.21422 0.00023 0.00007 0.00078 0.00085 2.21508 A5 2.03031 0.00008 -0.00008 -0.00007 -0.00015 2.03016 A6 2.03360 -0.00018 -0.00009 -0.00038 -0.00046 2.03314 A7 1.89845 -0.00001 0.00002 0.00018 0.00022 1.89867 A8 1.94759 -0.00015 0.00021 0.00062 0.00084 1.94843 A9 1.94471 0.00025 -0.00036 -0.00070 -0.00105 1.94365 A10 1.89680 -0.00091 0.00077 0.00043 0.00120 1.89801 A11 1.80987 0.00101 -0.00072 0.00041 -0.00031 1.80956 A12 1.95991 -0.00014 0.00003 -0.00090 -0.00088 1.95903 A13 1.93764 0.00009 -0.00003 0.00072 0.00068 1.93832 A14 1.94585 -0.00009 0.00000 -0.00052 -0.00052 1.94533 A15 1.93907 0.00004 0.00003 0.00000 0.00003 1.93910 A16 1.88744 0.00000 0.00001 -0.00010 -0.00009 1.88735 A17 1.86917 -0.00005 0.00001 -0.00015 -0.00014 1.86903 A18 1.88169 0.00002 0.00000 0.00003 0.00003 1.88172 A19 1.92898 0.00000 -0.00001 0.00016 0.00014 1.92913 A20 1.90246 0.00002 0.00002 0.00034 0.00036 1.90282 A21 1.89726 0.00001 0.00000 0.00006 0.00006 1.89732 A22 1.91261 -0.00001 0.00000 -0.00020 -0.00020 1.91241 A23 1.91567 -0.00001 -0.00001 -0.00001 -0.00001 1.91565 A24 1.90661 -0.00001 -0.00001 -0.00034 -0.00035 1.90626 A25 1.94180 -0.00002 -0.00001 0.00016 0.00014 1.94194 A26 1.93439 0.00001 0.00000 -0.00012 -0.00012 1.93427 A27 1.95835 0.00003 0.00001 0.00013 0.00014 1.95849 A28 1.87172 0.00000 0.00000 -0.00004 -0.00004 1.87168 A29 1.87972 -0.00001 -0.00001 -0.00001 -0.00002 1.87970 A30 1.87406 -0.00002 0.00000 -0.00013 -0.00012 1.87393 A31 1.93912 -0.00002 0.00000 -0.00022 -0.00022 1.93890 A32 1.94656 0.00001 0.00001 0.00005 0.00006 1.94661 A33 1.94069 -0.00001 -0.00003 0.00003 0.00000 1.94069 A34 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A35 1.88371 0.00003 0.00003 0.00023 0.00026 1.88397 A36 1.87470 -0.00001 -0.00001 -0.00007 -0.00008 1.87462 A37 2.10262 0.00006 0.00000 0.00009 0.00010 2.10272 A38 2.13467 -0.00006 0.00000 -0.00009 -0.00010 2.13457 A39 2.04588 0.00000 0.00000 0.00001 0.00001 2.04589 A40 2.12285 0.00000 0.00000 0.00001 0.00001 2.12285 A41 2.09156 0.00000 0.00000 0.00003 0.00003 2.09159 A42 2.06877 0.00000 0.00000 -0.00003 -0.00003 2.06874 A43 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09366 A44 2.09378 0.00001 0.00000 0.00006 0.00006 2.09384 A45 2.09573 -0.00001 0.00000 -0.00005 -0.00005 2.09568 A46 2.08746 0.00000 0.00000 0.00001 0.00001 2.08748 A47 2.09752 -0.00001 0.00000 -0.00004 -0.00004 2.09748 A48 2.09821 0.00000 0.00000 0.00003 0.00003 2.09823 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12136 0.00000 0.00000 -0.00001 -0.00001 2.12135 A53 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A54 2.07098 0.00000 0.00000 0.00001 0.00001 2.07100 A55 1.93476 -0.00005 -0.00004 -0.00004 -0.00008 1.93468 A56 1.93817 -0.00006 0.00002 -0.00087 -0.00086 1.93731 A57 1.96445 0.00008 0.00004 0.00059 0.00063 1.96508 A58 1.85732 0.00003 0.00000 0.00000 0.00000 1.85732 A59 1.88093 0.00002 -0.00001 0.00026 0.00025 1.88119 A60 1.88378 -0.00002 0.00000 0.00006 0.00006 1.88384 D1 -0.07816 0.00066 -0.00031 -0.00089 -0.00121 -0.07937 D2 -3.10744 -0.00084 0.00063 -0.00453 -0.00389 -3.11134 D3 3.08173 0.00073 -0.00038 0.00148 0.00111 3.08284 D4 0.05245 -0.00077 0.00057 -0.00215 -0.00158 0.05087 D5 2.10308 0.00003 0.00045 -0.01216 -0.01171 2.09137 D6 -2.11928 0.00000 0.00043 -0.01274 -0.01231 -2.13159 D7 -0.00505 -0.00001 0.00047 -0.01288 -0.01241 -0.01746 D8 -1.05642 -0.00003 0.00051 -0.01448 -0.01397 -1.07039 D9 1.00441 -0.00006 0.00049 -0.01506 -0.01457 0.98985 D10 3.11864 -0.00007 0.00053 -0.01520 -0.01467 3.10397 D11 0.69813 -0.00282 0.00000 0.00000 0.00000 0.69813 D12 -1.39428 -0.00159 -0.00112 -0.00104 -0.00216 -1.39644 D13 2.68266 -0.00148 -0.00104 0.00022 -0.00082 2.68185 D14 -2.55596 -0.00130 -0.00095 0.00366 0.00271 -2.55325 D15 1.63482 -0.00007 -0.00207 0.00262 0.00055 1.63537 D16 -0.57142 0.00004 -0.00198 0.00388 0.00189 -0.56953 D17 1.03620 -0.00025 0.00045 0.00092 0.00137 1.03757 D18 -3.14128 -0.00026 0.00043 0.00094 0.00137 -3.13991 D19 -1.04190 -0.00028 0.00044 0.00063 0.00108 -1.04082 D20 -1.05718 0.00044 -0.00024 0.00003 -0.00021 -1.05739 D21 1.04853 0.00044 -0.00026 0.00005 -0.00021 1.04832 D22 -3.13528 0.00042 -0.00025 -0.00026 -0.00050 -3.13578 D23 -3.04909 -0.00016 0.00016 -0.00022 -0.00007 -3.04916 D24 -0.94339 -0.00016 0.00014 -0.00021 -0.00007 -0.94345 D25 1.15600 -0.00018 0.00015 -0.00051 -0.00036 1.15564 D26 1.12039 -0.00026 0.00037 -0.00112 -0.00074 1.11964 D27 -0.98265 -0.00027 0.00036 -0.00117 -0.00081 -0.98346 D28 -3.05931 -0.00027 0.00035 -0.00099 -0.00064 -3.05995 D29 -3.12360 0.00041 -0.00015 -0.00100 -0.00116 -3.12476 D30 1.05655 0.00041 -0.00017 -0.00106 -0.00123 1.05532 D31 -1.02011 0.00041 -0.00017 -0.00088 -0.00105 -1.02116 D32 -1.07908 -0.00015 0.00035 -0.00069 -0.00034 -1.07942 D33 3.10107 -0.00015 0.00034 -0.00075 -0.00041 3.10067 D34 1.02441 -0.00015 0.00033 -0.00056 -0.00023 1.02418 D35 3.12529 0.00000 0.00002 0.00000 0.00002 3.12531 D36 -1.07694 0.00000 0.00001 -0.00002 -0.00001 -1.07695 D37 1.01797 0.00000 0.00002 -0.00018 -0.00015 1.01781 D38 -1.06094 0.00002 0.00004 0.00039 0.00043 -1.06051 D39 1.02002 0.00002 0.00004 0.00036 0.00040 1.02041 D40 3.11492 0.00002 0.00005 0.00021 0.00025 3.11518 D41 1.03283 -0.00001 0.00003 -0.00016 -0.00013 1.03270 D42 3.11379 -0.00001 0.00002 -0.00019 -0.00016 3.11362 D43 -1.07449 -0.00001 0.00004 -0.00034 -0.00031 -1.07480 D44 3.11400 0.00000 -0.00007 -0.00146 -0.00153 3.11247 D45 -1.07656 0.00000 -0.00006 -0.00158 -0.00164 -1.07820 D46 1.01551 -0.00002 -0.00008 -0.00162 -0.00170 1.01381 D47 1.00093 -0.00001 -0.00007 -0.00173 -0.00180 0.99913 D48 3.09356 -0.00001 -0.00006 -0.00186 -0.00191 3.09165 D49 -1.09755 -0.00003 -0.00008 -0.00190 -0.00198 -1.09953 D50 -1.09837 0.00002 -0.00006 -0.00139 -0.00145 -1.09982 D51 0.99426 0.00002 -0.00005 -0.00152 -0.00156 0.99270 D52 3.08633 0.00000 -0.00007 -0.00156 -0.00163 3.08471 D53 1.10703 0.00001 0.00026 -0.00285 -0.00259 1.10444 D54 -2.02808 -0.00001 0.00023 -0.00442 -0.00419 -2.03227 D55 -3.06446 0.00002 0.00024 -0.00262 -0.00239 -3.06684 D56 0.08361 -0.00001 0.00021 -0.00420 -0.00398 0.07963 D57 -0.96703 -0.00001 0.00023 -0.00309 -0.00285 -0.96988 D58 2.18104 -0.00004 0.00021 -0.00466 -0.00445 2.17659 D59 -3.13576 0.00001 0.00001 0.00019 0.00020 -3.13557 D60 0.00812 0.00000 0.00001 -0.00023 -0.00022 0.00790 D61 -0.00033 0.00003 0.00003 0.00168 0.00172 0.00138 D62 -3.13963 0.00003 0.00003 0.00127 0.00130 -3.13833 D63 3.13738 -0.00002 -0.00002 -0.00073 -0.00075 3.13662 D64 -0.00689 0.00001 0.00001 0.00078 0.00079 -0.00610 D65 0.00206 -0.00005 -0.00005 -0.00226 -0.00230 -0.00024 D66 3.14099 -0.00002 -0.00002 -0.00074 -0.00076 3.14022 D67 -0.00086 -0.00001 -0.00001 -0.00057 -0.00058 -0.00144 D68 -3.14099 -0.00001 0.00000 -0.00045 -0.00046 -3.14144 D69 3.13847 0.00000 -0.00001 -0.00016 -0.00017 3.13830 D70 -0.00166 0.00000 -0.00001 -0.00004 -0.00004 -0.00170 D71 0.00035 0.00000 0.00000 -0.00004 -0.00004 0.00031 D72 -3.14109 0.00001 0.00002 0.00054 0.00056 -3.14053 D73 3.14048 0.00000 -0.00001 -0.00016 -0.00017 3.14031 D74 -0.00096 0.00001 0.00001 0.00042 0.00043 -0.00052 D75 0.00135 -0.00001 -0.00001 -0.00052 -0.00054 0.00081 D76 -3.14111 0.00001 0.00001 0.00044 0.00046 -3.14065 D77 -3.14040 -0.00003 -0.00003 -0.00111 -0.00114 -3.14154 D78 0.00033 0.00000 0.00000 -0.00014 -0.00015 0.00018 D79 -0.00261 0.00004 0.00004 0.00172 0.00176 -0.00085 D80 -3.14156 0.00001 0.00001 0.00023 0.00024 -3.14132 D81 3.13985 0.00002 0.00001 0.00076 0.00077 3.14062 D82 0.00090 -0.00001 -0.00002 -0.00074 -0.00075 0.00014 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.027671 0.001800 NO RMS Displacement 0.004744 0.001200 NO Predicted change in Energy=-3.136579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079176 -0.012709 -0.131604 2 6 0 0.084014 0.453354 1.124932 3 6 0 1.211933 0.342317 2.133810 4 1 0 2.169078 0.507208 1.615152 5 6 0 1.243016 -1.050957 2.803051 6 1 0 1.377157 -1.843389 2.057180 7 1 0 2.057787 -1.127417 3.532485 8 1 0 0.302542 -1.258058 3.327628 9 14 0 1.141826 1.764812 3.420223 10 6 0 -0.440477 1.646411 4.456493 11 1 0 -0.484957 2.444507 5.207027 12 1 0 -1.329821 1.746226 3.822887 13 1 0 -0.519994 0.688626 4.983461 14 6 0 1.180365 3.424901 2.507962 15 1 0 1.111965 4.263178 3.211197 16 1 0 2.108197 3.548841 1.936837 17 1 0 0.346511 3.508142 1.801092 18 6 0 2.658898 1.638198 4.550104 19 6 0 3.956546 1.789977 4.023536 20 6 0 5.089779 1.694402 4.831517 21 6 0 4.952482 1.444148 6.198641 22 6 0 3.678761 1.290936 6.746693 23 6 0 2.549711 1.386919 5.929733 24 1 0 1.567616 1.264009 6.380629 25 1 0 3.563066 1.096763 7.810262 26 1 0 5.833079 1.369964 6.831719 27 1 0 6.078815 1.816280 4.396539 28 1 0 4.090403 1.988785 2.961343 29 6 0 1.216997 -0.667504 -0.863783 30 1 0 0.949075 -1.688082 -1.170276 31 1 0 1.459288 -0.120161 -1.785040 32 1 0 2.126252 -0.728176 -0.259043 33 1 0 -0.838319 0.102328 -0.710581 34 1 0 -0.856182 0.871865 1.489653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340194 0.000000 3 C 2.557593 1.517355 0.000000 4 H 2.772933 2.142594 1.101055 0.000000 5 C 3.323354 2.534229 1.545982 2.167158 0.000000 6 H 3.134792 2.795771 2.193281 2.519491 1.096480 7 H 4.310803 3.491551 2.198153 2.522013 1.096253 8 H 3.683351 2.797955 2.193945 3.087506 1.096614 9 Si 4.111481 2.847323 1.919184 2.427983 2.884388 10 C 4.906460 3.577398 3.134642 4.022535 3.583826 11 H 5.903993 4.577327 4.091858 4.868121 4.580748 12 H 4.551607 3.308990 3.359234 4.318745 3.934944 13 H 5.197573 3.912598 3.352612 4.313876 3.299778 14 C 4.471810 3.456132 3.105368 3.207429 4.486012 15 H 5.524869 4.463625 4.067421 4.215705 5.331396 16 H 4.591297 3.786628 3.335249 3.059203 4.759938 17 H 4.025316 3.139717 3.298804 3.515954 4.753212 18 C 5.594537 4.445862 3.100241 3.183239 3.505491 19 C 5.962286 5.018463 3.633137 3.262032 4.113847 20 C 7.256234 6.351115 4.913598 4.503880 5.142884 21 C 8.120562 7.101138 5.632813 5.443672 5.613886 22 C 7.871942 6.725173 5.316372 5.406116 5.193229 23 C 6.693453 5.480632 4.158110 4.419773 4.174546 24 H 6.801076 5.520923 4.360217 4.862539 4.273581 25 H 8.743091 7.563823 6.190244 6.377317 5.921781 26 H 9.138219 8.152260 6.669437 6.432871 6.569605 27 H 7.735951 6.964094 5.565882 4.973512 5.843390 28 H 5.446305 4.667023 3.417785 2.774670 4.168057 29 C 1.503156 2.548521 3.163120 2.903708 3.686921 30 H 2.154633 3.256080 3.886979 3.750508 4.034806 31 H 2.156410 3.269286 3.953790 3.529687 4.686548 32 H 2.172246 2.735349 2.776271 2.245131 3.203235 33 H 1.090984 2.083993 3.514498 3.823271 4.243540 34 H 2.070227 1.091852 2.229901 3.049742 3.135106 6 7 8 9 10 6 H 0.000000 7 H 1.775499 0.000000 8 H 1.763930 1.771981 0.000000 9 Si 3.864245 3.035882 3.138585 0.000000 10 C 4.608601 3.845678 3.203491 1.895140 0.000000 11 H 5.636937 4.693430 4.226262 2.510194 1.096466 12 H 4.830196 4.451746 3.454796 2.504300 1.096518 13 H 4.309687 3.471066 2.684759 2.522604 1.096070 14 C 5.291202 4.747959 4.834515 1.894624 3.096277 15 H 6.220310 5.482365 5.581467 2.507273 3.287600 16 H 5.442890 4.941258 5.319866 2.513378 4.057542 17 H 5.455886 5.235895 5.004888 2.508647 3.337147 18 C 4.469786 3.007576 3.928761 1.895830 3.100800 19 C 4.870437 3.515339 4.809007 2.878762 4.420619 20 C 5.830650 4.340867 5.822057 4.193214 5.543165 21 C 6.382989 4.701127 6.096439 4.726894 5.670978 22 C 6.092037 4.336718 5.439323 4.210226 4.726468 23 C 5.177495 3.508658 4.337814 2.902169 3.343501 24 H 5.327702 3.751148 4.157169 3.032508 2.807306 25 H 6.820605 5.050963 6.022475 5.057780 5.251498 26 H 7.278537 5.601312 7.054927 5.813954 6.713838 27 H 6.400888 5.057728 6.630192 5.032862 6.521780 28 H 4.781713 3.764100 5.002404 2.992464 4.783468 29 C 3.152837 4.499513 4.330463 4.926918 6.033801 30 H 3.259424 4.864108 4.564435 5.747375 6.686571 31 H 4.211759 5.445074 5.363976 5.545148 6.759187 32 H 2.677636 3.813105 4.058436 4.552042 5.870524 33 H 4.044089 5.282359 4.411275 4.873230 5.407507 34 H 3.561249 4.081851 3.042592 2.918303 3.094329 11 12 13 14 15 11 H 0.000000 12 H 1.765569 0.000000 13 H 1.770403 1.766711 0.000000 14 C 3.319551 3.293632 4.062821 0.000000 15 H 3.137046 3.559709 4.310641 1.096324 0.000000 16 H 4.317192 4.315852 4.936612 1.096548 1.768262 17 H 3.663748 3.162609 4.339121 1.096315 1.773245 18 C 3.311421 4.055908 3.345869 3.090099 3.328092 19 C 4.642844 5.290354 4.708910 3.560494 3.855938 20 C 5.637495 6.498560 5.701248 4.865907 5.004704 21 C 5.616917 6.723301 5.656453 5.636786 5.623284 22 C 4.586703 5.817372 4.593616 5.363080 5.284165 23 C 3.293935 4.429297 3.287269 4.211531 4.210751 24 H 2.642721 3.894832 2.577064 4.451626 4.387247 25 H 4.997973 6.345179 4.982846 6.261939 6.097990 26 H 6.611493 7.778288 6.651452 6.675731 6.615723 27 H 6.643392 7.431141 6.720145 5.490828 5.662327 28 H 5.117098 5.493625 5.199532 3.276630 3.755847 29 C 7.031073 5.854678 6.248719 5.302620 6.397509 30 H 7.733352 6.474529 6.758357 6.302819 7.391978 31 H 7.697181 6.535394 7.098189 5.574506 6.655574 32 H 6.838293 5.893154 6.041009 5.079278 6.163194 33 H 6.374069 4.847300 5.732992 5.047138 6.041244 34 H 4.053379 2.536302 3.514725 3.420887 4.282326 16 17 18 19 20 16 H 0.000000 17 H 1.767377 0.000000 18 C 3.283747 4.049801 0.000000 19 C 3.296105 4.574243 1.408616 0.000000 20 C 4.550599 5.913690 2.447761 1.395058 0.000000 21 C 5.539193 6.694286 2.831228 2.417140 1.396604 22 C 5.540715 6.362300 2.446572 2.782407 2.412811 23 C 4.562024 5.138030 1.406570 2.403170 2.784344 24 H 5.025930 5.243986 2.163732 3.396986 3.871773 25 H 6.528894 7.229876 3.426266 3.869711 3.400139 26 H 6.525498 7.744769 3.918308 3.403480 2.158370 27 H 4.981737 6.515984 3.427991 2.154959 1.087314 28 H 2.722595 4.203731 2.167090 1.088897 2.140786 29 C 5.139579 5.029445 6.058507 6.118025 7.281036 30 H 6.198636 6.016050 6.834500 6.936675 8.037920 31 H 5.266405 5.221416 6.683183 6.604883 7.762212 32 H 4.807816 5.035675 5.386217 5.294484 6.369080 33 H 5.250641 4.394530 6.501095 6.946277 8.269940 34 H 4.019169 2.914347 4.723285 5.515963 6.870159 21 22 23 24 25 21 C 0.000000 22 C 1.395063 0.000000 23 C 2.418448 1.396921 0.000000 24 H 3.394538 2.142816 1.087624 0.000000 25 H 2.156032 1.087321 2.155798 2.460415 0.000000 26 H 1.087080 2.157443 3.405050 4.290557 2.486994 27 H 2.157470 3.399922 3.871641 4.959086 4.301186 28 H 3.394099 3.871088 3.398134 4.310600 4.958407 29 C 8.263821 8.234993 7.221402 7.505677 9.157278 30 H 8.952042 8.888427 7.901127 8.131027 9.759015 31 H 8.853734 8.927918 7.935870 8.282862 9.898313 32 H 7.376195 7.454357 6.553923 6.954576 8.396935 33 H 9.114340 8.799304 7.564569 7.577816 9.641881 34 H 7.499510 6.955415 5.619582 5.472680 7.715597 26 27 28 29 30 26 H 0.000000 27 H 2.487908 0.000000 28 H 4.289484 2.458318 0.000000 29 C 9.202187 7.581388 5.472104 0.000000 30 H 9.860886 8.341715 6.360626 1.098773 0.000000 31 H 9.777477 7.956239 5.822247 1.098637 1.759724 32 H 8.271739 6.616000 4.648726 1.093680 1.771302 33 H 10.148929 8.767385 6.429156 2.200099 2.571316 34 H 8.575079 7.578660 5.280349 3.493764 4.109441 31 32 33 34 31 H 0.000000 32 H 1.772904 0.000000 33 H 2.546165 3.111640 0.000000 34 H 4.131480 3.809591 2.330995 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0169792 0.3302756 0.3035586 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7477019797 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000769 -0.000587 -0.000033 Rot= 1.000000 0.000009 0.000053 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) = -796.937882279 A.U. after 9 cycles NFock= 9 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 0.001378337 0.003116762 -0.001123522 2 6 -0.002020515 -0.005517926 0.001638275 3 6 0.000413797 0.005978563 0.000178329 4 1 0.000235225 -0.003570750 -0.000680077 5 6 -0.000003056 0.000028838 0.000024228 6 1 0.000005913 -0.000006720 -0.000009334 7 1 0.000002939 0.000006574 -0.000006067 8 1 0.000001674 -0.000010280 0.000002648 9 14 -0.000000207 -0.000010114 -0.000021710 10 6 -0.000005331 -0.000016394 -0.000012094 11 1 0.000017262 0.000007844 -0.000006793 12 1 -0.000005889 -0.000004698 0.000008089 13 1 -0.000010300 0.000004779 0.000005908 14 6 -0.000029188 0.000023444 0.000019242 15 1 0.000000659 -0.000005541 0.000000502 16 1 0.000002181 -0.000003563 -0.000005466 17 1 0.000010091 -0.000001338 -0.000009046 18 6 0.000011812 0.000055167 -0.000006065 19 6 0.000001631 -0.000027565 0.000010326 20 6 -0.000005408 0.000011502 -0.000000305 21 6 -0.000003005 -0.000002955 0.000008783 22 6 -0.000001781 0.000024659 0.000005107 23 6 -0.000013200 -0.000040168 -0.000004777 24 1 0.000001332 -0.000001046 0.000000673 25 1 -0.000003688 0.000002170 0.000002525 26 1 -0.000001938 -0.000004315 0.000000788 27 1 -0.000000899 0.000004381 0.000004499 28 1 -0.000000184 -0.000003991 0.000001274 29 6 -0.000032604 -0.000034783 -0.000041473 30 1 0.000021380 0.000004252 0.000008854 31 1 0.000001422 0.000005830 0.000005005 32 1 0.000018001 -0.000014957 0.000018046 33 1 0.000000452 -0.000000130 -0.000011410 34 1 0.000013086 0.000002467 -0.000004962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005978563 RMS 0.000986789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002828981 RMS 0.000339398 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= -3.04D-06 DEPred=-3.14D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 8.4853D-01 1.0583D-01 Trust test= 9.69D-01 RLast= 3.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00102 0.00162 0.00167 0.00250 0.00287 Eigenvalues --- 0.00636 0.01072 0.01494 0.01918 0.02009 Eigenvalues --- 0.02074 0.02096 0.02138 0.02143 0.02145 Eigenvalues --- 0.02157 0.02374 0.02709 0.03271 0.03482 Eigenvalues --- 0.03801 0.04029 0.04489 0.05129 0.05272 Eigenvalues --- 0.05406 0.05476 0.05638 0.05801 0.05828 Eigenvalues --- 0.07130 0.07280 0.09155 0.11867 0.13197 Eigenvalues --- 0.14189 0.14974 0.15699 0.15890 0.15976 Eigenvalues --- 0.15993 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16054 0.16060 0.16074 0.16153 Eigenvalues --- 0.16238 0.16325 0.16738 0.17001 0.17391 Eigenvalues --- 0.18764 0.19744 0.19909 0.19992 0.21434 Eigenvalues --- 0.21999 0.22014 0.23433 0.24191 0.25110 Eigenvalues --- 0.28589 0.32281 0.32657 0.33815 0.33861 Eigenvalues --- 0.33920 0.34016 0.34077 0.34091 0.34098 Eigenvalues --- 0.34101 0.34133 0.34246 0.34436 0.34582 Eigenvalues --- 0.34623 0.34769 0.34854 0.34996 0.35100 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41451 Eigenvalues --- 0.44800 0.45534 0.46274 0.46336 0.58810 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.13210643D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96678 0.03322 Iteration 1 RMS(Cart)= 0.00103551 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000017 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 2.53260 -0.00001 0.00000 -0.00002 -0.00002 2.53258 R2 2.84055 0.00002 0.00001 0.00002 0.00003 2.84059 R3 2.06166 0.00001 -0.00001 0.00004 0.00003 2.06170 R4 2.86739 -0.00003 0.00001 -0.00004 -0.00002 2.86736 R5 2.06330 -0.00001 0.00000 -0.00004 -0.00004 2.06326 R6 2.08069 -0.00001 -0.00001 -0.00002 -0.00002 2.08067 R7 2.92148 -0.00001 0.00001 -0.00004 -0.00003 2.92145 R8 3.62673 0.00000 -0.00002 -0.00005 -0.00006 3.62667 R9 2.07205 0.00001 0.00000 0.00002 0.00002 2.07207 R10 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07161 R11 2.07230 0.00000 0.00000 -0.00001 -0.00001 2.07229 R12 3.58130 0.00000 -0.00001 0.00005 0.00004 3.58133 R13 3.58032 0.00001 0.00001 0.00004 0.00004 3.58036 R14 3.58260 0.00001 0.00000 0.00005 0.00005 3.58265 R15 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R16 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R17 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R18 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R19 2.07218 0.00000 0.00000 0.00002 0.00002 2.07219 R20 2.07174 0.00000 0.00000 -0.00002 -0.00001 2.07172 R21 2.66190 -0.00001 0.00000 -0.00001 -0.00001 2.66189 R22 2.65803 0.00001 0.00000 0.00001 0.00001 2.65805 R23 2.63628 0.00000 0.00000 -0.00001 -0.00001 2.63627 R24 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R25 2.63920 0.00000 0.00000 0.00001 0.00001 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63629 0.00000 0.00000 -0.00001 -0.00001 2.63628 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05531 0.00000 0.00000 -0.00001 -0.00001 2.05530 R32 2.07638 -0.00001 -0.00001 -0.00003 -0.00003 2.07635 R33 2.07612 0.00000 0.00001 0.00000 0.00000 2.07612 R34 2.06676 0.00002 0.00000 0.00006 0.00006 2.06681 A1 2.22112 0.00001 -0.00005 0.00020 0.00015 2.22127 A2 2.05323 0.00000 0.00002 -0.00004 -0.00001 2.05321 A3 2.00867 -0.00001 0.00003 -0.00016 -0.00013 2.00855 A4 2.21508 -0.00001 -0.00003 -0.00020 -0.00023 2.21485 A5 2.03016 0.00015 0.00000 0.00016 0.00017 2.03032 A6 2.03314 -0.00001 0.00002 0.00015 0.00016 2.03330 A7 1.89867 0.00001 -0.00001 -0.00017 -0.00017 1.89849 A8 1.94843 -0.00026 -0.00003 0.00040 0.00037 1.94880 A9 1.94365 0.00031 0.00004 -0.00042 -0.00038 1.94327 A10 1.89801 -0.00097 -0.00004 0.00003 -0.00001 1.89800 A11 1.80956 0.00100 0.00001 0.00024 0.00025 1.80981 A12 1.95903 -0.00005 0.00003 -0.00010 -0.00007 1.95896 A13 1.93832 -0.00001 -0.00002 0.00000 -0.00002 1.93830 A14 1.94533 -0.00001 0.00002 -0.00014 -0.00012 1.94521 A15 1.93910 0.00002 0.00000 0.00012 0.00012 1.93922 A16 1.88735 0.00000 0.00000 -0.00005 -0.00005 1.88730 A17 1.86903 0.00000 0.00000 0.00003 0.00004 1.86907 A18 1.88172 0.00000 0.00000 0.00005 0.00005 1.88177 A19 1.92913 0.00000 0.00000 0.00000 -0.00001 1.92912 A20 1.90282 0.00001 -0.00001 0.00025 0.00024 1.90306 A21 1.89732 0.00001 0.00000 0.00024 0.00024 1.89756 A22 1.91241 -0.00001 0.00001 -0.00021 -0.00020 1.91221 A23 1.91565 -0.00001 0.00000 -0.00024 -0.00024 1.91542 A24 1.90626 0.00000 0.00001 -0.00004 -0.00003 1.90623 A25 1.94194 -0.00004 0.00000 -0.00032 -0.00032 1.94162 A26 1.93427 0.00002 0.00000 0.00016 0.00016 1.93444 A27 1.95849 0.00002 0.00000 0.00022 0.00021 1.95871 A28 1.87168 0.00001 0.00000 0.00001 0.00001 1.87169 A29 1.87970 0.00000 0.00000 -0.00001 -0.00001 1.87968 A30 1.87393 -0.00001 0.00000 -0.00006 -0.00005 1.87388 A31 1.93890 -0.00001 0.00001 -0.00011 -0.00011 1.93879 A32 1.94661 0.00000 0.00000 -0.00005 -0.00005 1.94656 A33 1.94069 0.00001 0.00000 0.00013 0.00013 1.94082 A34 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A35 1.88397 0.00000 -0.00001 0.00008 0.00007 1.88404 A36 1.87462 -0.00001 0.00000 -0.00005 -0.00005 1.87457 A37 2.10272 0.00003 0.00000 0.00016 0.00016 2.10288 A38 2.13457 -0.00003 0.00000 -0.00015 -0.00015 2.13442 A39 2.04589 0.00000 0.00000 -0.00001 -0.00001 2.04588 A40 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A41 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09158 A42 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 A43 2.09366 0.00000 0.00000 0.00001 0.00001 2.09368 A44 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A45 2.09568 0.00000 0.00000 -0.00003 -0.00002 2.09565 A46 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 A47 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09823 0.00000 0.00000 0.00002 0.00002 2.09825 A49 2.09514 0.00000 0.00000 -0.00001 -0.00001 2.09513 A50 2.09559 0.00000 0.00000 0.00001 0.00001 2.09559 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12135 0.00000 0.00000 0.00001 0.00001 2.12137 A53 2.09083 0.00000 0.00000 0.00001 0.00001 2.09084 A54 2.07100 0.00000 0.00000 -0.00002 -0.00002 2.07098 A55 1.93468 0.00002 0.00000 0.00000 0.00001 1.93469 A56 1.93731 -0.00001 0.00003 0.00000 0.00002 1.93733 A57 1.96508 0.00000 -0.00002 0.00004 0.00002 1.96510 A58 1.85732 0.00000 0.00000 0.00005 0.00005 1.85737 A59 1.88119 -0.00002 -0.00001 -0.00011 -0.00011 1.88107 A60 1.88384 0.00001 0.00000 0.00001 0.00001 1.88385 D1 -0.07937 0.00074 0.00004 0.00125 0.00129 -0.07808 D2 -3.11134 -0.00070 0.00013 0.00003 0.00016 -3.11118 D3 3.08284 0.00073 -0.00004 0.00091 0.00087 3.08371 D4 0.05087 -0.00071 0.00005 -0.00031 -0.00025 0.05061 D5 2.09137 -0.00001 0.00039 -0.00001 0.00038 2.09175 D6 -2.13159 0.00000 0.00041 0.00006 0.00047 -2.13112 D7 -0.01746 0.00000 0.00041 0.00010 0.00051 -0.01695 D8 -1.07039 0.00000 0.00046 0.00033 0.00079 -1.06960 D9 0.98985 0.00001 0.00048 0.00039 0.00088 0.99072 D10 3.10397 0.00001 0.00049 0.00043 0.00092 3.10489 D11 0.69813 -0.00283 0.00000 0.00000 0.00000 0.69813 D12 -1.39644 -0.00147 0.00007 -0.00018 -0.00011 -1.39655 D13 2.68185 -0.00144 0.00003 -0.00004 -0.00001 2.68184 D14 -2.55325 -0.00138 -0.00009 0.00122 0.00113 -2.55212 D15 1.63537 -0.00002 -0.00002 0.00104 0.00102 1.63639 D16 -0.56953 0.00000 -0.00006 0.00118 0.00112 -0.56841 D17 1.03757 -0.00032 -0.00005 0.00003 -0.00001 1.03756 D18 -3.13991 -0.00032 -0.00005 -0.00013 -0.00018 -3.14009 D19 -1.04082 -0.00032 -0.00004 -0.00008 -0.00012 -1.04094 D20 -1.05739 0.00047 0.00001 -0.00003 -0.00002 -1.05741 D21 1.04832 0.00046 0.00001 -0.00019 -0.00019 1.04813 D22 -3.13578 0.00047 0.00002 -0.00015 -0.00013 -3.13591 D23 -3.04916 -0.00014 0.00000 -0.00028 -0.00028 -3.04944 D24 -0.94345 -0.00015 0.00000 -0.00045 -0.00045 -0.94390 D25 1.15564 -0.00015 0.00001 -0.00040 -0.00039 1.15525 D26 1.11964 -0.00028 0.00002 0.00069 0.00072 1.12036 D27 -0.98346 -0.00028 0.00003 0.00080 0.00083 -0.98264 D28 -3.05995 -0.00029 0.00002 0.00056 0.00058 -3.05937 D29 -3.12476 0.00044 0.00004 0.00044 0.00047 -3.12428 D30 1.05532 0.00044 0.00004 0.00054 0.00058 1.05590 D31 -1.02116 0.00043 0.00003 0.00030 0.00033 -1.02083 D32 -1.07942 -0.00014 0.00001 0.00057 0.00058 -1.07884 D33 3.10067 -0.00014 0.00001 0.00067 0.00068 3.10135 D34 1.02418 -0.00015 0.00001 0.00043 0.00044 1.02462 D35 3.12531 0.00000 0.00000 0.00124 0.00124 3.12655 D36 -1.07695 0.00000 0.00000 0.00115 0.00115 -1.07580 D37 1.01781 0.00001 0.00001 0.00133 0.00134 1.01915 D38 -1.06051 0.00000 -0.00001 0.00141 0.00140 -1.05911 D39 1.02041 0.00000 -0.00001 0.00132 0.00130 1.02172 D40 3.11518 0.00001 -0.00001 0.00150 0.00149 3.11667 D41 1.03270 0.00000 0.00000 0.00109 0.00109 1.03379 D42 3.11362 -0.00001 0.00001 0.00100 0.00100 3.11463 D43 -1.07480 0.00000 0.00001 0.00118 0.00119 -1.07361 D44 3.11247 0.00000 0.00005 -0.00092 -0.00087 3.11160 D45 -1.07820 0.00000 0.00005 -0.00103 -0.00097 -1.07917 D46 1.01381 -0.00001 0.00006 -0.00103 -0.00098 1.01283 D47 0.99913 -0.00001 0.00006 -0.00094 -0.00088 0.99825 D48 3.09165 -0.00001 0.00006 -0.00105 -0.00098 3.09066 D49 -1.09953 -0.00001 0.00007 -0.00105 -0.00099 -1.10052 D50 -1.09982 0.00001 0.00005 -0.00050 -0.00045 -1.10027 D51 0.99270 0.00001 0.00005 -0.00061 -0.00055 0.99214 D52 3.08471 0.00001 0.00005 -0.00061 -0.00056 3.08415 D53 1.10444 0.00000 0.00009 -0.00036 -0.00028 1.10416 D54 -2.03227 0.00001 0.00014 -0.00015 -0.00001 -2.03228 D55 -3.06684 0.00000 0.00008 -0.00036 -0.00028 -3.06713 D56 0.07963 0.00001 0.00013 -0.00015 -0.00002 0.07961 D57 -0.96988 -0.00001 0.00009 -0.00079 -0.00069 -0.97058 D58 2.17659 -0.00001 0.00015 -0.00058 -0.00043 2.17616 D59 -3.13557 -0.00001 -0.00001 -0.00025 -0.00026 -3.13583 D60 0.00790 0.00000 0.00001 -0.00007 -0.00006 0.00784 D61 0.00138 -0.00001 -0.00006 -0.00045 -0.00051 0.00088 D62 -3.13833 -0.00001 -0.00004 -0.00027 -0.00032 -3.13865 D63 3.13662 0.00001 0.00003 0.00032 0.00035 3.13697 D64 -0.00610 0.00000 -0.00003 0.00002 -0.00001 -0.00611 D65 -0.00024 0.00001 0.00008 0.00053 0.00060 0.00037 D66 3.14022 0.00000 0.00003 0.00022 0.00025 3.14047 D67 -0.00144 0.00000 0.00002 0.00021 0.00023 -0.00121 D68 -3.14144 0.00000 0.00002 0.00018 0.00019 -3.14125 D69 3.13830 0.00000 0.00001 0.00003 0.00004 3.13834 D70 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D71 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D72 -3.14053 0.00000 -0.00002 -0.00009 -0.00011 -3.14063 D73 3.14031 0.00000 0.00001 0.00001 0.00001 3.14032 D74 -0.00052 0.00000 -0.00001 -0.00006 -0.00007 -0.00059 D75 0.00081 0.00000 0.00002 0.00010 0.00012 0.00093 D76 -3.14065 0.00000 -0.00002 -0.00004 -0.00006 -3.14071 D77 -3.14154 0.00001 0.00004 0.00016 0.00020 -3.14134 D78 0.00018 0.00000 0.00000 0.00002 0.00003 0.00021 D79 -0.00085 -0.00001 -0.00006 -0.00036 -0.00042 -0.00127 D80 -3.14132 0.00000 -0.00001 -0.00006 -0.00007 -3.14139 D81 3.14062 -0.00001 -0.00003 -0.00022 -0.00025 3.14037 D82 0.00014 0.00000 0.00002 0.00008 0.00011 0.00025 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005576 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.705205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079488 -0.011659 -0.132017 2 6 0 0.084219 0.454080 1.124630 3 6 0 1.212004 0.342074 2.133531 4 1 0 2.169169 0.506631 1.614828 5 6 0 1.242629 -1.051219 2.802720 6 1 0 1.376423 -1.843667 2.056787 7 1 0 2.057567 -1.127929 3.531935 8 1 0 0.302212 -1.258060 3.327489 9 14 0 1.142025 1.764427 3.420060 10 6 0 -0.440015 1.645696 4.456732 11 1 0 -0.484713 2.444591 5.206407 12 1 0 -1.329656 1.744252 3.823343 13 1 0 -0.518802 0.688449 4.984788 14 6 0 1.179880 3.424834 2.508303 15 1 0 1.110637 4.262776 3.211847 16 1 0 2.107942 3.549544 1.937703 17 1 0 0.346385 3.507835 1.800992 18 6 0 2.659155 1.638155 4.549945 19 6 0 3.956864 1.789812 4.023508 20 6 0 5.089977 1.694748 4.831712 21 6 0 4.952520 1.444874 6.198895 22 6 0 3.678748 1.291553 6.746784 23 6 0 2.549822 1.386911 5.929577 24 1 0 1.567693 1.263861 6.380350 25 1 0 3.562917 1.097620 7.810383 26 1 0 5.833043 1.370993 6.832112 27 1 0 6.079066 1.816694 4.396873 28 1 0 4.090848 1.988296 2.961270 29 6 0 1.216605 -0.668225 -0.863739 30 1 0 0.946958 -1.688091 -1.171025 31 1 0 1.460713 -0.120780 -1.784457 32 1 0 2.125288 -0.731127 -0.258314 33 1 0 -0.837551 0.104724 -0.711483 34 1 0 -0.855474 0.873974 1.488991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340186 0.000000 3 C 2.557426 1.517342 0.000000 4 H 2.772519 2.142445 1.101043 0.000000 5 C 3.323592 2.534526 1.545967 2.167132 0.000000 6 H 3.135148 2.796131 2.193259 2.519460 1.096490 7 H 4.310847 3.491701 2.198049 2.521813 1.096250 8 H 3.683925 2.798488 2.194011 3.087534 1.096608 9 Si 4.111049 2.846922 1.919151 2.428155 2.884283 10 C 4.906458 3.577384 3.134622 4.022651 3.583349 11 H 5.903411 4.576759 4.091698 4.868081 4.580623 12 H 4.551240 3.308571 3.358809 4.318682 3.933570 13 H 5.199019 3.913999 3.353405 4.314495 3.300076 14 C 4.471201 3.455489 3.105624 3.208254 4.486164 15 H 5.524083 4.462754 4.067548 4.216584 5.331355 16 H 4.591354 3.786613 3.336003 3.060607 4.760676 17 H 4.024251 3.138728 3.298776 3.516307 4.753070 18 C 5.594403 4.445797 3.100504 3.183605 3.506005 19 C 5.962192 5.018471 3.633486 3.262537 4.114469 20 C 7.256407 6.351325 4.914121 4.504563 5.143854 21 C 8.120861 7.101422 5.633366 5.444356 5.614960 22 C 7.872163 6.725371 5.316807 5.406654 5.194122 23 C 6.693390 5.480592 4.158293 4.420050 4.174981 24 H 6.800929 5.520782 4.360238 4.862650 4.273722 25 H 8.743370 7.564046 6.190662 6.377829 5.922664 26 H 9.138612 8.152611 6.670033 6.433595 6.570770 27 H 7.736191 6.964372 5.566463 4.974267 5.844431 28 H 5.446031 4.666920 3.418032 2.775083 4.168470 29 C 1.503173 2.548622 3.162966 2.903612 3.686500 30 H 2.154638 3.256263 3.887404 3.751211 4.035304 31 H 2.156442 3.269248 3.953065 3.528554 4.685666 32 H 2.172299 2.735546 2.776108 2.245581 3.201793 33 H 1.091002 2.083991 3.514415 3.822776 4.244169 34 H 2.070306 1.091831 2.229981 3.049466 3.135967 6 7 8 9 10 6 H 0.000000 7 H 1.775472 0.000000 8 H 1.763958 1.772005 0.000000 9 Si 3.864168 3.035862 3.138356 0.000000 10 C 4.608127 3.845278 3.202794 1.895161 0.000000 11 H 5.636763 4.693607 4.226016 2.509967 1.096469 12 H 4.828741 4.450576 3.452932 2.504446 1.096520 13 H 4.310067 3.470978 2.685070 2.522785 1.096071 14 C 5.291465 4.748243 4.834342 1.894647 3.096089 15 H 6.220406 5.482594 5.580909 2.507207 3.286848 16 H 5.443898 4.941950 5.320265 2.513368 4.057366 17 H 5.455729 5.235897 5.004588 2.508764 3.337505 18 C 4.470383 3.008234 3.929076 1.895855 3.100580 19 C 4.871226 3.515990 4.809412 2.878909 4.420520 20 C 5.831902 4.341939 5.822753 4.193321 5.542908 21 C 6.384358 4.702419 6.097227 4.726934 5.670529 22 C 6.093142 4.337900 5.439954 4.210186 4.725882 23 C 5.178031 3.509334 4.338027 2.902083 3.342957 24 H 5.327899 3.751547 4.157100 3.032338 2.806598 25 H 6.821715 5.052155 6.023102 5.057696 5.250794 26 H 7.280058 5.602678 7.055806 5.813995 6.713356 27 H 6.402273 5.058791 6.630967 5.033018 6.521597 28 H 4.782273 3.764405 5.002669 2.992685 4.783565 29 C 3.152250 4.498944 4.330175 4.926895 6.033741 30 H 3.259972 4.864676 4.564784 5.747695 6.686515 31 H 4.210772 5.443768 5.363536 5.544598 6.759115 32 H 2.675489 3.811565 4.057000 4.552476 5.870411 33 H 4.044901 5.282778 4.412430 4.872677 5.407686 34 H 3.562208 4.082530 3.043992 2.917523 3.094455 11 12 13 14 15 11 H 0.000000 12 H 1.765578 0.000000 13 H 1.770399 1.766680 0.000000 14 C 3.318360 3.294155 4.062795 0.000000 15 H 3.135157 3.559764 4.309780 1.096319 0.000000 16 H 4.315924 4.316456 4.936635 1.096556 1.768264 17 H 3.663067 3.163739 4.339820 1.096308 1.773282 18 C 3.311373 4.055837 3.345211 3.090110 3.328220 19 C 4.642801 5.290504 4.708359 3.561010 3.856858 20 C 5.637361 6.498534 5.700392 4.866240 5.005385 21 C 5.616759 6.722991 5.655227 5.636802 5.623442 22 C 4.586575 5.816833 4.592144 5.362831 5.283857 23 C 3.293944 4.428799 3.285867 4.211293 4.210452 24 H 2.642846 3.894058 2.575296 4.451174 4.386548 25 H 4.997834 6.344438 4.981148 6.261538 6.097412 26 H 6.611322 7.777935 6.650143 6.675742 6.615879 27 H 6.643252 7.431240 6.719407 5.491342 5.663293 28 H 5.117090 5.494050 5.199336 3.277585 3.757354 29 C 7.030703 5.854249 6.249598 5.303314 6.398155 30 H 7.733071 6.473613 6.759470 6.303468 7.392508 31 H 7.696621 6.535435 7.099014 5.574767 6.655911 32 H 6.838163 5.892713 6.041236 5.081337 6.165274 33 H 6.373452 4.847150 5.734966 5.045808 6.039648 34 H 4.052590 2.536027 3.516869 3.418852 4.279930 16 17 18 19 20 16 H 0.000000 17 H 1.767346 0.000000 18 C 3.283451 4.049858 0.000000 19 C 3.296324 4.574575 1.408611 0.000000 20 C 4.550614 5.913900 2.447752 1.395054 0.000000 21 C 5.538864 6.694314 2.831240 2.417151 1.396611 22 C 5.540146 6.362186 2.446591 2.782417 2.412807 23 C 4.561501 5.137963 1.406578 2.403164 2.784324 24 H 5.025268 5.243808 2.163739 3.396979 3.871748 25 H 6.528189 7.229661 3.426284 3.869722 3.400141 26 H 6.525159 7.744784 3.918320 3.403486 2.158371 27 H 4.981979 6.516301 3.427987 2.154962 1.087314 28 H 2.723436 4.204313 2.167079 1.088897 2.140790 29 C 5.141219 5.029666 6.058738 6.118509 7.281814 30 H 6.200395 6.015914 6.835571 6.938193 8.039967 31 H 5.267319 5.221495 6.682422 6.604058 7.761533 32 H 4.811126 5.037265 5.386824 5.295641 6.370449 33 H 5.249848 4.392653 6.500845 6.945940 8.269871 34 H 4.017692 2.911878 4.722926 5.515536 6.869923 21 22 23 24 25 21 C 0.000000 22 C 1.395058 0.000000 23 C 2.418440 1.396924 0.000000 24 H 3.394517 2.142801 1.087619 0.000000 25 H 2.156032 1.087322 2.155803 2.460397 0.000000 26 H 1.087080 2.157448 3.405050 4.290546 2.487010 27 H 2.157461 3.399909 3.871622 4.959061 4.301177 28 H 3.394113 3.871097 3.398128 4.310594 4.958418 29 C 8.264566 8.235469 7.221509 7.505534 9.157717 30 H 8.954090 8.890032 7.902111 8.131580 9.760591 31 H 8.853129 8.927286 7.935087 8.282073 9.897713 32 H 7.377247 7.454923 6.554107 6.954333 8.397320 33 H 9.114507 8.799504 7.564521 7.577789 9.642208 34 H 7.499462 6.955425 5.619426 5.472581 7.715712 26 27 28 29 30 26 H 0.000000 27 H 2.487884 0.000000 28 H 4.289490 2.458335 0.000000 29 C 9.203045 7.582373 5.472574 0.000000 30 H 9.863166 8.344072 6.362054 1.098755 0.000000 31 H 9.776908 7.955616 5.821317 1.098638 1.759746 32 H 8.272878 6.617742 4.650205 1.093710 1.771238 33 H 10.149192 8.767310 6.428536 2.200043 2.570960 34 H 8.575094 7.578413 5.279718 3.493884 4.109577 31 32 33 34 31 H 0.000000 32 H 1.772934 0.000000 33 H 2.546397 3.111660 0.000000 34 H 4.131551 3.809773 2.331126 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0171280 0.3302460 0.3035407 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7453878615 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000144 -0.000020 -0.000089 Rot= 1.000000 -0.000009 -0.000003 -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) = -796.937882474 A.U. after 7 cycles NFock= 7 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 0.001325531 0.003074829 -0.001139746 2 6 -0.001967099 -0.005503981 0.001597740 3 6 0.000403495 0.005991471 0.000201533 4 1 0.000242712 -0.003566063 -0.000672172 5 6 0.000006104 0.000022173 0.000004956 6 1 0.000000390 -0.000006630 -0.000002320 7 1 -0.000000111 0.000001549 0.000000603 8 1 0.000000229 -0.000006596 0.000001627 9 14 -0.000000099 -0.000000300 0.000007754 10 6 -0.000008875 -0.000013696 -0.000012257 11 1 0.000008037 0.000004568 -0.000002524 12 1 -0.000001471 0.000000268 0.000005187 13 1 -0.000003201 0.000004423 0.000000499 14 6 -0.000005918 0.000006491 0.000006230 15 1 -0.000001170 -0.000002250 -0.000000230 16 1 0.000000478 -0.000001415 -0.000002556 17 1 0.000002055 -0.000000885 -0.000003793 18 6 0.000006507 0.000000830 -0.000009090 19 6 -0.000003916 0.000004366 0.000010198 20 6 0.000000420 -0.000001589 0.000003298 21 6 -0.000001117 0.000002620 0.000002451 22 6 -0.000002974 -0.000001896 -0.000000531 23 6 -0.000009704 0.000006614 0.000004429 24 1 0.000000378 0.000000666 0.000000789 25 1 -0.000003708 0.000000277 0.000001289 26 1 -0.000002695 0.000002391 0.000002410 27 1 -0.000001475 0.000000619 0.000001920 28 1 0.000000927 0.000000366 0.000000557 29 6 -0.000000523 -0.000011602 -0.000009225 30 1 0.000008865 0.000000970 0.000003734 31 1 0.000000440 0.000003081 0.000003340 32 1 0.000004851 -0.000002715 0.000005118 33 1 0.000003411 -0.000003779 -0.000003441 34 1 -0.000000774 -0.000005174 -0.000007779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991471 RMS 0.000982982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825222 RMS 0.000338772 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= -1.95D-07 DEPred=-1.71D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00100 0.00163 0.00167 0.00250 0.00286 Eigenvalues --- 0.00635 0.01087 0.01495 0.01920 0.02021 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02146 Eigenvalues --- 0.02158 0.02455 0.02789 0.03273 0.03369 Eigenvalues --- 0.03795 0.04013 0.04384 0.04951 0.05259 Eigenvalues --- 0.05419 0.05484 0.05639 0.05803 0.05833 Eigenvalues --- 0.07130 0.07258 0.09147 0.11853 0.12803 Eigenvalues --- 0.13836 0.14447 0.15703 0.15856 0.15966 Eigenvalues --- 0.15992 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16052 0.16066 0.16111 0.16132 Eigenvalues --- 0.16208 0.16295 0.16604 0.16762 0.17362 Eigenvalues --- 0.18788 0.19742 0.19911 0.19989 0.21649 Eigenvalues --- 0.21998 0.22034 0.23420 0.24110 0.24839 Eigenvalues --- 0.28589 0.32288 0.32651 0.33808 0.33862 Eigenvalues --- 0.33910 0.33993 0.34076 0.34091 0.34098 Eigenvalues --- 0.34106 0.34141 0.34215 0.34440 0.34582 Eigenvalues --- 0.34597 0.34775 0.34852 0.34998 0.35099 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41449 Eigenvalues --- 0.44792 0.45534 0.46276 0.46340 0.58806 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.47168137D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16931 -0.16182 -0.00749 Iteration 1 RMS(Cart)= 0.00027432 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53258 0.00000 0.00000 0.00000 -0.00001 2.53258 R2 2.84059 0.00000 0.00000 0.00000 0.00001 2.84059 R3 2.06170 0.00000 0.00001 0.00000 0.00001 2.06170 R4 2.86736 0.00000 -0.00001 0.00000 -0.00001 2.86735 R5 2.06326 0.00000 -0.00001 0.00000 -0.00001 2.06325 R6 2.08067 -0.00001 0.00000 -0.00002 -0.00002 2.08065 R7 2.92145 -0.00001 -0.00001 -0.00002 -0.00003 2.92143 R8 3.62667 0.00001 -0.00001 0.00005 0.00005 3.62672 R9 2.07207 0.00001 0.00000 0.00002 0.00002 2.07209 R10 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R11 2.07229 0.00000 0.00000 0.00001 0.00000 2.07229 R12 3.58133 0.00000 0.00001 0.00000 0.00001 3.58134 R13 3.58036 0.00000 0.00001 0.00000 0.00001 3.58037 R14 3.58265 0.00000 0.00001 0.00002 0.00003 3.58267 R15 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R16 2.07212 0.00000 0.00000 -0.00001 -0.00001 2.07211 R17 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07127 R18 2.07174 0.00000 0.00000 0.00000 -0.00001 2.07174 R19 2.07219 0.00000 0.00000 0.00001 0.00001 2.07220 R20 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R21 2.66189 0.00000 0.00000 -0.00001 -0.00001 2.66188 R22 2.65805 0.00000 0.00000 0.00001 0.00001 2.65806 R23 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R24 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05530 0.00000 0.00000 -0.00001 -0.00001 2.05529 R32 2.07635 0.00000 0.00000 -0.00001 -0.00002 2.07633 R33 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 R34 2.06681 0.00000 0.00001 0.00001 0.00002 2.06683 A1 2.22127 -0.00001 0.00004 -0.00004 0.00000 2.22127 A2 2.05321 0.00001 -0.00001 0.00004 0.00003 2.05324 A3 2.00855 0.00000 -0.00003 0.00000 -0.00003 2.00852 A4 2.21485 0.00003 -0.00003 -0.00005 -0.00008 2.21476 A5 2.03032 0.00012 0.00003 -0.00003 -0.00001 2.03032 A6 2.03330 -0.00002 0.00002 0.00007 0.00009 2.03340 A7 1.89849 0.00002 -0.00003 -0.00002 -0.00005 1.89845 A8 1.94880 -0.00030 0.00007 0.00006 0.00013 1.94893 A9 1.94327 0.00035 -0.00007 0.00000 -0.00007 1.94320 A10 1.89800 -0.00096 0.00001 -0.00006 -0.00005 1.89795 A11 1.80981 0.00099 0.00004 0.00011 0.00015 1.80995 A12 1.95896 -0.00005 -0.00002 -0.00008 -0.00010 1.95887 A13 1.93830 0.00000 0.00000 0.00001 0.00001 1.93831 A14 1.94521 0.00000 -0.00002 -0.00002 -0.00004 1.94517 A15 1.93922 0.00001 0.00002 0.00004 0.00006 1.93928 A16 1.88730 0.00000 -0.00001 0.00000 -0.00001 1.88729 A17 1.86907 -0.00001 0.00001 -0.00003 -0.00003 1.86904 A18 1.88177 0.00000 0.00001 -0.00002 -0.00001 1.88176 A19 1.92912 0.00000 0.00000 0.00003 0.00003 1.92915 A20 1.90306 0.00000 0.00004 0.00004 0.00008 1.90314 A21 1.89756 0.00000 0.00004 0.00005 0.00009 1.89765 A22 1.91221 0.00000 -0.00004 -0.00004 -0.00008 1.91213 A23 1.91542 -0.00001 -0.00004 -0.00007 -0.00011 1.91531 A24 1.90623 0.00000 -0.00001 0.00000 -0.00001 1.90622 A25 1.94162 -0.00002 -0.00005 -0.00016 -0.00022 1.94140 A26 1.93444 0.00001 0.00003 0.00012 0.00014 1.93458 A27 1.95871 0.00001 0.00004 0.00005 0.00008 1.95879 A28 1.87169 0.00000 0.00000 0.00000 0.00000 1.87169 A29 1.87968 0.00000 0.00000 -0.00001 -0.00002 1.87967 A30 1.87388 0.00000 -0.00001 0.00002 0.00001 1.87389 A31 1.93879 0.00000 -0.00002 -0.00001 -0.00003 1.93876 A32 1.94656 0.00000 -0.00001 -0.00002 -0.00003 1.94654 A33 1.94082 0.00000 0.00002 0.00002 0.00004 1.94086 A34 1.87597 0.00000 0.00000 0.00001 0.00001 1.87598 A35 1.88404 0.00000 0.00001 0.00002 0.00003 1.88407 A36 1.87457 0.00000 -0.00001 -0.00001 -0.00002 1.87454 A37 2.10288 0.00001 0.00003 0.00006 0.00008 2.10296 A38 2.13442 -0.00001 -0.00003 -0.00005 -0.00007 2.13435 A39 2.04588 0.00000 0.00000 -0.00001 -0.00001 2.04587 A40 2.12285 0.00000 0.00000 0.00001 0.00001 2.12286 A41 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A42 2.06875 0.00000 0.00000 -0.00001 -0.00001 2.06874 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A44 2.09385 0.00000 0.00000 -0.00001 0.00000 2.09385 A45 2.09565 0.00000 0.00000 0.00001 0.00000 2.09566 A46 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A48 2.09825 0.00000 0.00000 0.00001 0.00001 2.09826 A49 2.09513 0.00000 0.00000 0.00001 0.00000 2.09514 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09246 0.00000 0.00000 -0.00001 -0.00001 2.09246 A52 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09084 0.00000 0.00000 0.00002 0.00002 2.09086 A54 2.07098 0.00000 0.00000 -0.00001 -0.00002 2.07096 A55 1.93469 0.00001 0.00000 0.00003 0.00003 1.93472 A56 1.93733 -0.00001 0.00000 -0.00004 -0.00004 1.93729 A57 1.96510 0.00000 0.00001 -0.00002 -0.00001 1.96509 A58 1.85737 0.00000 0.00001 0.00004 0.00005 1.85742 A59 1.88107 0.00000 -0.00002 -0.00001 -0.00003 1.88104 A60 1.88385 0.00000 0.00000 0.00001 0.00001 1.88386 D1 -0.07808 0.00071 0.00021 -0.00012 0.00009 -0.07799 D2 -3.11118 -0.00071 0.00000 0.00004 0.00004 -3.11114 D3 3.08371 0.00071 0.00016 -0.00012 0.00003 3.08374 D4 0.05061 -0.00071 -0.00005 0.00003 -0.00002 0.05059 D5 2.09175 0.00000 -0.00002 0.00000 -0.00003 2.09172 D6 -2.13112 0.00000 -0.00001 0.00004 0.00002 -2.13109 D7 -0.01695 0.00000 -0.00001 0.00001 0.00000 -0.01695 D8 -1.06960 0.00000 0.00003 0.00000 0.00003 -1.06957 D9 0.99072 0.00000 0.00004 0.00004 0.00008 0.99080 D10 3.10489 0.00000 0.00005 0.00001 0.00005 3.10494 D11 0.69813 -0.00283 0.00000 0.00000 0.00000 0.69813 D12 -1.39655 -0.00146 -0.00003 0.00005 0.00002 -1.39653 D13 2.68184 -0.00144 -0.00001 0.00012 0.00011 2.68195 D14 -2.55212 -0.00139 0.00021 -0.00017 0.00005 -2.55207 D15 1.63639 -0.00003 0.00018 -0.00011 0.00006 1.63646 D16 -0.56841 -0.00001 0.00020 -0.00005 0.00015 -0.56826 D17 1.03756 -0.00033 0.00001 -0.00004 -0.00003 1.03752 D18 -3.14009 -0.00033 -0.00002 -0.00004 -0.00006 -3.14015 D19 -1.04094 -0.00033 -0.00001 -0.00004 -0.00005 -1.04100 D20 -1.05741 0.00046 -0.00001 -0.00001 -0.00002 -1.05742 D21 1.04813 0.00046 -0.00003 -0.00001 -0.00004 1.04809 D22 -3.13591 0.00046 -0.00003 -0.00001 -0.00004 -3.13594 D23 -3.04944 -0.00014 -0.00005 -0.00006 -0.00011 -3.04954 D24 -0.94390 -0.00014 -0.00008 -0.00006 -0.00014 -0.94403 D25 1.15525 -0.00014 -0.00007 -0.00006 -0.00013 1.15512 D26 1.12036 -0.00030 0.00012 0.00002 0.00013 1.12049 D27 -0.98264 -0.00030 0.00013 0.00002 0.00016 -0.98248 D28 -3.05937 -0.00030 0.00009 -0.00002 0.00007 -3.05930 D29 -3.12428 0.00044 0.00007 0.00005 0.00013 -3.12416 D30 1.05590 0.00044 0.00009 0.00006 0.00015 1.05605 D31 -1.02083 0.00044 0.00005 0.00001 0.00006 -1.02077 D32 -1.07884 -0.00014 0.00010 0.00001 0.00010 -1.07874 D33 3.10135 -0.00014 0.00011 0.00001 0.00012 3.10147 D34 1.02462 -0.00014 0.00007 -0.00004 0.00004 1.02466 D35 3.12655 0.00000 0.00021 0.00000 0.00021 3.12676 D36 -1.07580 0.00000 0.00019 -0.00004 0.00016 -1.07565 D37 1.01915 0.00000 0.00022 0.00010 0.00033 1.01948 D38 -1.05911 0.00000 0.00024 0.00004 0.00028 -1.05883 D39 1.02172 0.00000 0.00022 0.00001 0.00023 1.02195 D40 3.11667 0.00000 0.00025 0.00014 0.00040 3.11707 D41 1.03379 0.00000 0.00018 -0.00003 0.00015 1.03395 D42 3.11463 -0.00001 0.00017 -0.00006 0.00010 3.11473 D43 -1.07361 0.00000 0.00020 0.00007 0.00027 -1.07334 D44 3.11160 0.00000 -0.00016 -0.00008 -0.00023 3.11137 D45 -1.07917 0.00000 -0.00018 -0.00008 -0.00026 -1.07943 D46 1.01283 0.00000 -0.00018 -0.00010 -0.00028 1.01256 D47 0.99825 0.00000 -0.00016 -0.00011 -0.00028 0.99798 D48 3.09066 0.00000 -0.00018 -0.00012 -0.00030 3.09036 D49 -1.10052 0.00000 -0.00018 -0.00014 -0.00032 -1.10084 D50 -1.10027 0.00000 -0.00009 0.00000 -0.00009 -1.10035 D51 0.99214 0.00000 -0.00011 0.00000 -0.00011 0.99203 D52 3.08415 0.00000 -0.00011 -0.00002 -0.00013 3.08402 D53 1.10416 0.00000 -0.00007 -0.00021 -0.00028 1.10388 D54 -2.03228 0.00000 -0.00003 -0.00029 -0.00032 -2.03261 D55 -3.06713 0.00000 -0.00007 -0.00019 -0.00026 -3.06738 D56 0.07961 0.00000 -0.00003 -0.00027 -0.00030 0.07931 D57 -0.97058 0.00000 -0.00014 -0.00029 -0.00043 -0.97100 D58 2.17616 0.00000 -0.00011 -0.00037 -0.00047 2.17569 D59 -3.13583 0.00000 -0.00004 0.00008 0.00004 -3.13579 D60 0.00784 0.00000 -0.00001 -0.00002 -0.00004 0.00780 D61 0.00088 0.00000 -0.00007 0.00015 0.00008 0.00095 D62 -3.13865 0.00000 -0.00004 0.00005 0.00000 -3.13864 D63 3.13697 0.00000 0.00005 -0.00009 -0.00004 3.13693 D64 -0.00611 0.00000 0.00000 0.00002 0.00002 -0.00608 D65 0.00037 0.00000 0.00009 -0.00017 -0.00008 0.00028 D66 3.14047 0.00000 0.00004 -0.00005 -0.00002 3.14045 D67 -0.00121 0.00000 0.00003 -0.00008 -0.00005 -0.00126 D68 -3.14125 0.00000 0.00003 -0.00008 -0.00005 -3.14130 D69 3.13834 0.00000 0.00001 0.00002 0.00002 3.13836 D70 -0.00170 0.00000 0.00000 0.00002 0.00002 -0.00168 D71 0.00028 0.00000 0.00000 0.00003 0.00002 0.00031 D72 -3.14063 0.00000 -0.00001 0.00002 0.00001 -3.14062 D73 3.14032 0.00000 0.00000 0.00002 0.00002 3.14034 D74 -0.00059 0.00000 -0.00001 0.00002 0.00001 -0.00058 D75 0.00093 0.00000 0.00002 -0.00004 -0.00003 0.00091 D76 -3.14071 0.00000 -0.00001 -0.00001 -0.00002 -3.14073 D77 -3.14134 0.00000 0.00003 -0.00004 -0.00002 -3.14135 D78 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D79 -0.00127 0.00000 -0.00006 0.00012 0.00006 -0.00121 D80 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D81 3.14037 0.00000 -0.00004 0.00009 0.00005 3.14042 D82 0.00025 0.00000 0.00001 -0.00002 -0.00001 0.00024 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.386097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3402 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5173 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.546 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9192 -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) 1.0966 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8952 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8946 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8959 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -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) 1.4066 -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) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.2693 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.6403 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0813 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.9013 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.3289 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.4997 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7756 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.658 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.3413 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.7474 -DE/DX = -0.001 ! ! A11 A(4,3,9) 103.6942 -DE/DX = 0.001 ! ! A12 A(5,3,9) 112.2403 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0564 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4523 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1091 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1341 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0897 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8176 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5303 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0372 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7221 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5616 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7454 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2191 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2467 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8351 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2255 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2401 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6979 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3655 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0846 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.53 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.2007 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4851 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9475 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4048 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.486 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2933 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2201 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6304 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8387 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5308 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9589 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9689 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0722 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6031 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1761 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2208 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0421 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0686 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8893 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5454 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7963 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6583 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.8495 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.0011 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5918 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4196 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7775 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9365 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.4736 -DE/DX = 0.0007 ! ! D2 D(29,1,2,34) -178.2573 -DE/DX = -0.0007 ! ! D3 D(33,1,2,3) 176.6836 -DE/DX = 0.0007 ! ! D4 D(33,1,2,34) 2.8998 -DE/DX = -0.0007 ! ! D5 D(2,1,29,30) 119.8485 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.104 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.9712 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -61.2833 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 56.7642 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 177.8969 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 39.9998 -DE/DX = -0.0028 ! ! D12 D(1,2,3,5) -80.0162 -DE/DX = -0.0015 ! ! D13 D(1,2,3,9) 153.658 -DE/DX = -0.0014 ! ! D14 D(34,2,3,4) -146.2257 -DE/DX = -0.0014 ! ! D15 D(34,2,3,5) 93.7583 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -32.5675 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.4476 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.9139 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -59.6417 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.585 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 60.0535 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -179.6743 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.7198 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.0813 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.1909 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 64.1919 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.3009 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.2888 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -179.0083 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 60.4988 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -58.4891 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.8129 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.6943 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.7064 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 179.1381 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.639 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.393 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.6828 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.54 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.572 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.232 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.4549 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.5131 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.2818 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.832 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.0311 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.1957 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.082 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.055 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.0407 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.8456 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.7086 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.2639 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.4413 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.7333 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.5615 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.6099 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.685 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6695 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.449 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0502 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8313 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7352 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.35 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0209 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9357 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0694 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9804 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8136 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0975 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0163 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9451 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9272 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0341 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0534 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9494 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9853 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0119 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0728 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9885 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.93 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00806981 RMS(Int)= 0.00511582 Iteration 2 RMS(Cart)= 0.00012787 RMS(Int)= 0.00511567 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511567 Iteration 1 RMS(Cart)= 0.00489247 RMS(Int)= 0.00309379 Iteration 2 RMS(Cart)= 0.00296443 RMS(Int)= 0.00344367 Iteration 3 RMS(Cart)= 0.00179507 RMS(Int)= 0.00393227 Iteration 4 RMS(Cart)= 0.00108651 RMS(Int)= 0.00429587 Iteration 5 RMS(Cart)= 0.00065744 RMS(Int)= 0.00453444 Iteration 6 RMS(Cart)= 0.00039774 RMS(Int)= 0.00468443 Iteration 7 RMS(Cart)= 0.00024060 RMS(Int)= 0.00477702 Iteration 8 RMS(Cart)= 0.00014553 RMS(Int)= 0.00483366 Iteration 9 RMS(Cart)= 0.00008803 RMS(Int)= 0.00486815 Iteration 10 RMS(Cart)= 0.00005324 RMS(Int)= 0.00488908 Iteration 11 RMS(Cart)= 0.00003220 RMS(Int)= 0.00490178 Iteration 12 RMS(Cart)= 0.00001948 RMS(Int)= 0.00490946 Iteration 13 RMS(Cart)= 0.00001178 RMS(Int)= 0.00491412 Iteration 14 RMS(Cart)= 0.00000712 RMS(Int)= 0.00491693 Iteration 15 RMS(Cart)= 0.00000431 RMS(Int)= 0.00491864 Iteration 16 RMS(Cart)= 0.00000261 RMS(Int)= 0.00491967 Iteration 17 RMS(Cart)= 0.00000158 RMS(Int)= 0.00492029 Iteration 18 RMS(Cart)= 0.00000095 RMS(Int)= 0.00492067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077474 -0.007104 -0.131488 2 6 0 0.099875 0.485386 1.114763 3 6 0 1.223712 0.350811 2.125330 4 1 0 2.180053 0.556154 1.619678 5 6 0 1.251658 -1.046874 2.785388 6 1 0 1.394044 -1.833984 2.035382 7 1 0 2.060227 -1.126557 3.521349 8 1 0 0.307091 -1.259500 3.300315 9 14 0 1.145943 1.766317 3.418986 10 6 0 -0.437931 1.636807 4.451572 11 1 0 -0.486927 2.431914 5.205007 12 1 0 -1.326617 1.735342 3.816852 13 1 0 -0.514461 0.676762 4.974852 14 6 0 1.179949 3.431581 2.515964 15 1 0 1.105993 4.265567 3.223714 16 1 0 2.108931 3.562598 1.948272 17 1 0 0.347884 3.515273 1.807054 18 6 0 2.660925 1.639599 4.551724 19 6 0 3.959357 1.798111 4.029110 20 6 0 5.090883 1.702828 4.839509 21 6 0 4.951049 1.445866 6.205138 22 6 0 3.676505 1.285695 6.749266 23 6 0 2.549186 1.381335 5.929874 24 1 0 1.566427 1.252857 6.377741 25 1 0 3.558816 1.086199 7.811633 26 1 0 5.830327 1.371801 6.840060 27 1 0 6.080580 1.830121 4.407593 28 1 0 4.095187 2.002170 2.968159 29 6 0 1.197180 -0.699762 -0.856862 30 1 0 0.907012 -1.720986 -1.140125 31 1 0 1.444257 -0.176681 -1.790891 32 1 0 2.109058 -0.766090 -0.256607 33 1 0 -0.841611 0.113339 -0.706880 34 1 0 -0.837449 0.909751 1.480030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340220 0.000000 3 C 2.556402 1.517354 0.000000 4 H 2.793686 2.141748 1.101107 0.000000 5 C 3.311797 2.542718 1.545957 2.188720 0.000000 6 H 3.125088 2.811030 2.193270 2.550172 1.096505 7 H 4.304382 3.497570 2.198009 2.542091 1.096253 8 H 3.660395 2.804319 2.194057 3.103083 1.096616 9 Si 4.110050 2.836281 1.919180 2.402371 2.885596 10 C 4.896174 3.570616 3.134684 4.005155 3.582321 11 H 5.894535 4.567648 4.091661 4.846220 4.580306 12 H 4.538389 3.301296 3.358921 4.302882 3.930922 13 H 5.185824 3.913352 3.353694 4.304898 3.299068 14 C 4.477612 3.436567 3.105745 3.173581 4.487125 15 H 5.529100 4.444065 4.067631 4.181660 5.332483 16 H 4.603802 3.768326 3.336246 3.025184 4.762658 17 H 4.029666 3.117851 3.298817 3.485447 4.752593 18 C 5.596278 4.438906 3.100636 3.162592 3.510429 19 C 5.969790 5.011214 3.633567 3.242490 4.119759 20 C 7.264224 6.345554 4.914238 4.489444 5.149749 21 C 8.125003 7.097064 5.633562 5.431063 5.620848 22 C 7.872047 6.721637 5.317047 5.392984 5.199335 23 C 6.691580 5.476052 4.158536 4.403973 4.179423 24 H 6.795186 5.517130 4.360521 4.847793 4.277013 25 H 8.741180 7.561304 6.190925 6.365709 5.927573 26 H 9.143259 8.148794 6.670233 6.422007 6.576820 27 H 7.746995 6.958438 5.566529 4.960804 5.850396 28 H 5.457748 4.658135 3.417999 2.752654 4.173216 29 C 1.503225 2.548717 3.161942 2.945609 3.659158 30 H 2.154733 3.256388 3.880185 3.797698 3.997857 31 H 2.156495 3.269330 3.957735 3.565167 4.662259 32 H 2.172337 2.735628 2.775775 2.296478 3.172965 33 H 1.091008 2.084034 3.513312 3.839193 4.233652 34 H 2.067534 1.091825 2.230966 3.041356 3.145904 6 7 8 9 10 6 H 0.000000 7 H 1.775485 0.000000 8 H 1.763959 1.772009 0.000000 9 Si 3.864981 3.035641 3.142185 0.000000 10 C 4.608741 3.839569 3.204535 1.895168 0.000000 11 H 5.637594 4.688861 4.229049 2.509812 1.096477 12 H 4.828635 4.443929 3.450346 2.504558 1.096514 13 H 4.311232 3.463185 2.688519 2.522853 1.096068 14 C 5.291783 4.749981 4.835632 1.894653 3.096018 15 H 6.220902 5.483991 5.583053 2.507186 3.286596 16 H 5.444424 4.946223 5.322338 2.513359 4.057300 17 H 5.455377 5.236174 5.002995 2.508799 3.337606 18 C 4.472442 3.012330 3.938443 1.895869 3.100474 19 C 4.873181 3.523947 4.818628 2.878986 4.420478 20 C 5.834276 4.350614 5.833453 4.193383 5.542800 21 C 6.387218 4.709239 6.109283 4.726961 5.670322 22 C 6.096123 4.341746 5.452176 4.210167 4.725596 23 C 5.180704 3.511353 4.349205 2.902044 3.342680 24 H 5.330514 3.750257 4.167543 3.032273 2.806243 25 H 6.824865 5.054562 6.035562 5.057654 5.250444 26 H 7.283034 5.609750 7.068216 5.814021 6.713134 27 H 6.404425 5.068590 6.641159 5.033095 6.521524 28 H 4.783547 3.773064 5.009839 2.992809 4.783634 29 C 3.112923 4.482826 4.288086 4.936299 6.025994 30 H 3.214625 4.838655 4.504484 5.744899 6.659633 31 H 4.170077 5.431535 5.327853 5.568397 6.767548 32 H 2.627709 3.795427 4.017739 4.566252 5.867538 33 H 4.038591 5.275976 4.388829 4.868827 5.393843 34 H 3.579952 4.087794 3.054351 2.902947 3.085172 11 12 13 14 15 11 H 0.000000 12 H 1.765579 0.000000 13 H 1.770392 1.766678 0.000000 14 C 3.317946 3.294300 4.062780 0.000000 15 H 3.134517 3.559697 4.309510 1.096317 0.000000 16 H 4.315467 4.316648 4.936641 1.096562 1.768277 17 H 3.662876 3.164079 4.340015 1.096307 1.773300 18 C 3.311119 4.055822 3.345021 3.090115 3.328232 19 C 4.642616 5.290606 4.708173 3.561312 3.857290 20 C 5.637119 6.498553 5.700088 4.866503 5.005774 21 C 5.616416 6.722856 5.654814 5.636867 5.623527 22 C 4.586144 5.816568 4.591681 5.362692 5.283625 23 C 3.293498 4.428548 3.285487 4.211070 4.210096 24 H 2.642299 3.893668 2.574894 4.450790 4.385922 25 H 4.997347 6.344062 4.980617 6.261305 6.097026 26 H 6.610971 7.777776 6.649693 6.675817 6.615979 27 H 6.643054 7.431320 6.719120 5.491732 5.663875 28 H 5.117024 5.494309 5.199266 3.278157 3.758132 29 C 7.027793 5.843191 6.231647 5.333315 6.427590 30 H 7.710405 6.442586 6.720322 6.323798 7.410904 31 H 7.712122 6.540669 7.095084 5.624803 6.707775 32 H 6.840731 5.886772 6.027672 5.115744 6.199705 33 H 6.360189 4.830142 5.718964 5.048183 6.040176 34 H 4.039221 2.526188 3.517441 3.391560 4.251929 16 17 18 19 20 16 H 0.000000 17 H 1.767335 0.000000 18 C 3.283380 4.049879 0.000000 19 C 3.296570 4.574813 1.408609 0.000000 20 C 4.550827 5.914117 2.447757 1.395054 0.000000 21 C 5.538871 6.694379 2.831250 2.417153 1.396612 22 C 5.539957 6.362091 2.446598 2.782414 2.412807 23 C 4.561238 5.137808 1.406586 2.403163 2.784327 24 H 5.024880 5.243525 2.163755 3.396982 3.871746 25 H 6.527919 7.229485 3.426291 3.869721 3.400145 26 H 6.525180 7.744857 3.918330 3.403485 2.158370 27 H 4.982341 6.516620 3.427990 2.154962 1.087315 28 H 2.724026 4.204750 2.167082 1.088901 2.140786 29 C 5.183414 5.058091 6.071899 6.143428 7.306299 30 H 6.236911 6.034642 6.838632 6.958580 8.061222 31 H 5.329666 5.270462 6.708794 6.640628 7.796963 32 H 4.857883 5.068580 5.404807 5.325983 6.399784 33 H 5.258604 4.394078 6.500011 6.951068 8.275469 34 H 3.992243 2.881095 4.712388 5.504211 6.860043 21 22 23 24 25 21 C 0.000000 22 C 1.395060 0.000000 23 C 2.418445 1.396924 0.000000 24 H 3.394512 2.142787 1.087615 0.000000 25 H 2.156039 1.087324 2.155800 2.460373 0.000000 26 H 1.087080 2.157454 3.405057 4.290540 2.487024 27 H 2.157466 3.399913 3.871626 4.959062 4.301187 28 H 3.394113 3.871098 3.398133 4.310609 4.958421 29 C 8.280525 8.242710 7.226249 7.502570 9.160229 30 H 8.963039 8.885533 7.893416 8.111528 9.749170 31 H 8.880693 8.947388 7.953521 8.293675 9.913359 32 H 7.397554 7.466523 6.563360 6.955945 8.404122 33 H 9.116278 8.796698 7.559883 7.568950 9.637182 34 H 7.491380 6.948522 5.611845 5.466619 7.710219 26 27 28 29 30 26 H 0.000000 27 H 2.487887 0.000000 28 H 4.289487 2.458324 0.000000 29 C 9.219546 7.613303 5.507238 0.000000 30 H 9.873586 8.375758 6.395650 1.098787 0.000000 31 H 9.804525 7.996495 5.867144 1.098668 1.759831 32 H 8.293437 6.653424 4.691171 1.093722 1.771255 33 H 10.151590 8.776212 6.437823 2.200067 2.571017 34 H 8.567535 7.568145 5.266764 3.491606 4.102332 31 32 33 34 31 H 0.000000 32 H 1.772961 0.000000 33 H 2.546445 3.111685 0.000000 34 H 4.133453 3.808707 2.327416 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0198031 0.3297634 0.3032659 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8412088807 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004557 0.004655 -0.002366 Rot= 1.000000 -0.000158 0.000190 0.000048 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) = -796.937058242 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 0.001689176 0.003240046 -0.001543129 2 6 -0.003509651 -0.009225470 0.002016345 3 6 -0.000255142 0.010565044 0.001746309 4 1 0.000994122 -0.006887304 -0.001294598 5 6 0.001185630 0.000591808 -0.001665443 6 1 0.000005752 -0.000201990 0.000128043 7 1 0.000006959 0.000030106 -0.000072228 8 1 0.000011037 0.000395413 -0.000193929 9 14 -0.000687761 -0.000413914 0.000954038 10 6 0.000015786 0.000265327 0.000186384 11 1 -0.000093065 -0.000009400 0.000047613 12 1 0.000002508 -0.000000610 0.000001120 13 1 0.000020836 -0.000008784 -0.000010369 14 6 0.000037760 -0.000078775 -0.000144598 15 1 0.000016368 -0.000051018 0.000020184 16 1 0.000012496 0.000050077 -0.000015964 17 1 0.000009717 0.000021164 0.000012487 18 6 0.000011845 0.000083144 -0.000000812 19 6 -0.000006805 -0.000018590 0.000051053 20 6 0.000017735 -0.000008536 -0.000001985 21 6 0.000001201 0.000002946 -0.000005442 22 6 -0.000006160 -0.000006007 -0.000004147 23 6 0.000012199 -0.000008961 0.000010031 24 1 -0.000001698 0.000012375 0.000001946 25 1 -0.000001634 0.000001103 0.000002729 26 1 -0.000001449 0.000004135 0.000002534 27 1 0.000000722 0.000000592 0.000004274 28 1 0.000024709 0.000011925 -0.000003550 29 6 0.000164166 0.000248157 -0.000044544 30 1 -0.000072100 0.000041924 0.000009555 31 1 0.000012523 -0.000040567 -0.000002781 32 1 -0.000010977 0.000120258 0.000090953 33 1 0.000040532 0.000144800 -0.000098790 34 1 0.000352658 0.001129584 -0.000183288 ------------------------------------------------------------------- Cartesian Forces: Max 0.010565044 RMS 0.001686607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004637984 RMS 0.000612752 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 --- 0.00100 0.00163 0.00167 0.00250 0.00286 Eigenvalues --- 0.00635 0.01091 0.01495 0.01920 0.02021 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02146 Eigenvalues --- 0.02158 0.02455 0.02788 0.03270 0.03366 Eigenvalues --- 0.03757 0.04039 0.04380 0.04946 0.05282 Eigenvalues --- 0.05422 0.05486 0.05643 0.05804 0.05833 Eigenvalues --- 0.07130 0.07258 0.09149 0.11851 0.12789 Eigenvalues --- 0.13832 0.14444 0.15698 0.15855 0.15965 Eigenvalues --- 0.15992 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16050 0.16061 0.16104 0.16113 Eigenvalues --- 0.16195 0.16296 0.16582 0.16761 0.17390 Eigenvalues --- 0.18784 0.19742 0.19911 0.19988 0.21650 Eigenvalues --- 0.21998 0.22034 0.23420 0.24110 0.24847 Eigenvalues --- 0.28588 0.32288 0.32648 0.33807 0.33862 Eigenvalues --- 0.33910 0.33993 0.34076 0.34091 0.34098 Eigenvalues --- 0.34106 0.34141 0.34215 0.34440 0.34582 Eigenvalues --- 0.34597 0.34776 0.34852 0.34998 0.35099 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41449 Eigenvalues --- 0.44792 0.45534 0.46276 0.46340 0.58806 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.41090817D-04 EMin= 1.00120479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03006469 RMS(Int)= 0.00034024 Iteration 2 RMS(Cart)= 0.00063808 RMS(Int)= 0.00005031 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00005031 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53265 0.00006 0.00000 -0.00030 -0.00030 2.53234 R2 2.84068 -0.00014 0.00000 -0.00020 -0.00020 2.84049 R3 2.06171 0.00004 0.00000 0.00004 0.00004 2.06175 R4 2.86738 0.00045 0.00000 0.00354 0.00354 2.87092 R5 2.06325 0.00008 0.00000 -0.00023 -0.00023 2.06302 R6 2.08079 0.00017 0.00000 0.00082 0.00082 2.08161 R7 2.92143 -0.00149 0.00000 -0.00034 -0.00034 2.92110 R8 3.62672 0.00065 0.00000 -0.00088 -0.00088 3.62585 R9 2.07209 0.00006 0.00000 -0.00024 -0.00024 2.07186 R10 2.07162 -0.00005 0.00000 -0.00006 -0.00006 2.07156 R11 2.07230 -0.00018 0.00000 -0.00022 -0.00022 2.07208 R12 3.58135 0.00015 0.00000 0.00018 0.00018 3.58153 R13 3.58038 0.00001 0.00000 0.00044 0.00044 3.58082 R14 3.58267 0.00008 0.00000 -0.00001 -0.00001 3.58266 R15 2.07204 0.00003 0.00000 0.00002 0.00002 2.07206 R16 2.07211 0.00000 0.00000 -0.00004 -0.00004 2.07207 R17 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 R18 2.07174 -0.00003 0.00000 -0.00002 -0.00002 2.07172 R19 2.07220 0.00002 0.00000 0.00002 0.00002 2.07222 R20 2.07172 -0.00001 0.00000 0.00009 0.00009 2.07181 R21 2.66188 0.00003 0.00000 0.00000 0.00000 2.66188 R22 2.65806 0.00002 0.00000 0.00003 0.00003 2.65809 R23 2.63627 0.00001 0.00000 0.00001 0.00001 2.63628 R24 2.05772 0.00001 0.00000 0.00002 0.00002 2.05774 R25 2.63921 -0.00002 0.00000 -0.00001 -0.00001 2.63920 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63628 0.00000 0.00000 -0.00002 -0.00002 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05530 0.00000 0.00000 -0.00002 -0.00002 2.05528 R32 2.07641 -0.00002 0.00000 0.00014 0.00014 2.07655 R33 2.07618 -0.00001 0.00000 -0.00033 -0.00033 2.07585 R34 2.06683 0.00003 0.00000 0.00001 0.00001 2.06684 A1 2.22130 -0.00039 0.00000 -0.00142 -0.00143 2.21987 A2 2.05322 0.00022 0.00000 0.00076 0.00076 2.05398 A3 2.00851 0.00017 0.00000 0.00058 0.00057 2.00908 A4 2.21317 -0.00018 0.00000 -0.00169 -0.00190 2.21127 A5 2.02591 0.00051 0.00000 0.00303 0.00282 2.02873 A6 2.03477 -0.00004 0.00000 0.00344 0.00324 2.03801 A7 1.89747 0.00028 0.00000 -0.00001 -0.00049 1.89698 A8 1.95836 -0.00076 0.00000 -0.00598 -0.00605 1.95231 A9 1.93211 0.00093 0.00000 0.01159 0.01154 1.94365 A10 1.92727 -0.00241 0.00000 -0.02771 -0.02774 1.89953 A11 1.77950 0.00222 0.00000 0.02666 0.02660 1.80610 A12 1.96033 -0.00003 0.00000 -0.00221 -0.00212 1.95820 A13 1.93831 0.00046 0.00000 0.00250 0.00250 1.94081 A14 1.94516 -0.00002 0.00000 -0.00069 -0.00069 1.94448 A15 1.93929 -0.00065 0.00000 -0.00088 -0.00088 1.93841 A16 1.88729 -0.00013 0.00000 -0.00061 -0.00061 1.88669 A17 1.86904 0.00009 0.00000 -0.00053 -0.00053 1.86852 A18 1.88176 0.00026 0.00000 0.00015 0.00015 1.88191 A19 1.92915 0.00030 0.00000 0.00119 0.00119 1.93034 A20 1.90314 -0.00021 0.00000 -0.00043 -0.00043 1.90271 A21 1.89765 -0.00003 0.00000 0.00045 0.00045 1.89810 A22 1.91213 -0.00003 0.00000 -0.00075 -0.00075 1.91138 A23 1.91531 -0.00012 0.00000 -0.00041 -0.00041 1.91489 A24 1.90622 0.00008 0.00000 -0.00005 -0.00005 1.90617 A25 1.94140 0.00016 0.00000 -0.00037 -0.00037 1.94104 A26 1.93458 -0.00002 0.00000 0.00043 0.00043 1.93501 A27 1.95879 -0.00006 0.00000 0.00008 0.00008 1.95887 A28 1.87169 -0.00006 0.00000 -0.00010 -0.00010 1.87159 A29 1.87967 -0.00004 0.00000 0.00012 0.00012 1.87979 A30 1.87389 0.00002 0.00000 -0.00017 -0.00017 1.87372 A31 1.93876 -0.00009 0.00000 -0.00035 -0.00035 1.93840 A32 1.94654 0.00008 0.00000 -0.00040 -0.00040 1.94614 A33 1.94086 0.00003 0.00000 0.00118 0.00118 1.94203 A34 1.87598 -0.00001 0.00000 -0.00008 -0.00008 1.87590 A35 1.88407 0.00002 0.00000 -0.00054 -0.00054 1.88354 A36 1.87454 -0.00003 0.00000 0.00017 0.00017 1.87471 A37 2.10296 0.00006 0.00000 0.00047 0.00047 2.10343 A38 2.13435 -0.00002 0.00000 -0.00041 -0.00041 2.13394 A39 2.04587 -0.00004 0.00000 -0.00005 -0.00005 2.04581 A40 2.12286 0.00003 0.00000 0.00003 0.00003 2.12289 A41 2.09158 0.00001 0.00000 0.00005 0.00005 2.09164 A42 2.06874 -0.00004 0.00000 -0.00008 -0.00008 2.06866 A43 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A44 2.09385 0.00000 0.00000 0.00001 0.00001 2.09385 A45 2.09566 0.00000 0.00000 -0.00001 -0.00001 2.09564 A46 2.08746 0.00000 0.00000 -0.00002 -0.00002 2.08744 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A48 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A49 2.09513 0.00001 0.00000 0.00001 0.00001 2.09515 A50 2.09560 -0.00001 0.00000 0.00001 0.00001 2.09561 A51 2.09245 0.00000 0.00000 -0.00003 -0.00003 2.09243 A52 2.12137 0.00002 0.00000 0.00003 0.00003 2.12139 A53 2.09086 -0.00001 0.00000 0.00011 0.00011 2.09097 A54 2.07096 -0.00001 0.00000 -0.00014 -0.00014 2.07082 A55 1.93472 -0.00008 0.00000 0.00182 0.00182 1.93655 A56 1.93731 0.00009 0.00000 -0.00182 -0.00182 1.93549 A57 1.96507 -0.00018 0.00000 -0.00072 -0.00072 1.96435 A58 1.85743 0.00001 0.00000 0.00017 0.00017 1.85759 A59 1.88104 0.00014 0.00000 0.00059 0.00059 1.88163 A60 1.88384 0.00003 0.00000 0.00003 0.00003 1.88386 D1 -0.09991 0.00094 0.00000 0.00981 0.00980 -0.09011 D2 -3.08923 -0.00134 0.00000 -0.02923 -0.02923 -3.11845 D3 3.06182 0.00114 0.00000 0.01546 0.01545 3.07728 D4 0.07251 -0.00114 0.00000 -0.02358 -0.02358 0.04893 D5 2.09172 0.00007 0.00000 -0.02612 -0.02612 2.06560 D6 -2.13107 0.00009 0.00000 -0.02591 -0.02591 -2.15698 D7 -0.01695 0.00007 0.00000 -0.02768 -0.02768 -0.04463 D8 -1.06957 -0.00012 0.00000 -0.03164 -0.03164 -1.10122 D9 0.99082 -0.00010 0.00000 -0.03143 -0.03143 0.95939 D10 3.10494 -0.00012 0.00000 -0.03320 -0.03320 3.07174 D11 0.78539 -0.00464 0.00000 0.00000 0.00000 0.78539 D12 -1.35142 -0.00128 0.00000 0.03905 0.03905 -1.31238 D13 2.72650 -0.00139 0.00000 0.03748 0.03749 2.76399 D14 -2.50915 -0.00231 0.00000 0.03917 0.03918 -2.46998 D15 1.63722 0.00105 0.00000 0.07822 0.07823 1.71544 D16 -0.56805 0.00095 0.00000 0.07665 0.07667 -0.49138 D17 1.04788 -0.00088 0.00000 -0.01487 -0.01480 1.03308 D18 -3.12979 -0.00075 0.00000 -0.01440 -0.01433 3.13906 D19 -1.03064 -0.00087 0.00000 -0.01527 -0.01520 -1.04584 D20 -1.07194 0.00098 0.00000 0.00882 0.00875 -1.06319 D21 1.03357 0.00111 0.00000 0.00930 0.00922 1.04279 D22 3.13272 0.00099 0.00000 0.00842 0.00835 3.14107 D23 -3.04539 -0.00027 0.00000 -0.00583 -0.00583 -3.05122 D24 -0.93988 -0.00014 0.00000 -0.00536 -0.00536 -0.94524 D25 1.15927 -0.00026 0.00000 -0.00623 -0.00623 1.15304 D26 1.12964 -0.00074 0.00000 -0.01229 -0.01237 1.11727 D27 -0.97334 -0.00076 0.00000 -0.01183 -0.01190 -0.98524 D28 -3.05016 -0.00072 0.00000 -0.01178 -0.01186 -3.06202 D29 -3.13750 0.00112 0.00000 0.00636 0.00645 -3.13105 D30 1.04271 0.00110 0.00000 0.00682 0.00691 1.04963 D31 -1.03410 0.00114 0.00000 0.00687 0.00696 -1.02715 D32 -1.07453 -0.00044 0.00000 -0.01177 -0.01178 -1.08632 D33 3.10568 -0.00046 0.00000 -0.01131 -0.01132 3.09436 D34 1.02886 -0.00042 0.00000 -0.01126 -0.01127 1.01759 D35 3.12676 0.00005 0.00000 0.00112 0.00112 3.12788 D36 -1.07565 0.00007 0.00000 0.00103 0.00103 -1.07461 D37 1.01947 0.00004 0.00000 0.00117 0.00117 1.02064 D38 -1.05883 -0.00003 0.00000 0.00085 0.00085 -1.05798 D39 1.02195 -0.00001 0.00000 0.00076 0.00076 1.02271 D40 3.11707 -0.00005 0.00000 0.00090 0.00090 3.11797 D41 1.03395 -0.00003 0.00000 0.00007 0.00007 1.03402 D42 3.11473 -0.00001 0.00000 -0.00002 -0.00002 3.11471 D43 -1.07334 -0.00004 0.00000 0.00012 0.00012 -1.07322 D44 3.11137 0.00012 0.00000 -0.00025 -0.00025 3.11112 D45 -1.07943 0.00010 0.00000 -0.00086 -0.00086 -1.08029 D46 1.01256 0.00013 0.00000 -0.00012 -0.00012 1.01243 D47 0.99798 -0.00011 0.00000 -0.00098 -0.00098 0.99700 D48 3.09036 -0.00013 0.00000 -0.00159 -0.00159 3.08878 D49 -1.10084 -0.00009 0.00000 -0.00085 -0.00085 -1.10169 D50 -1.10035 0.00001 0.00000 0.00002 0.00002 -1.10034 D51 0.99204 -0.00001 0.00000 -0.00059 -0.00059 0.99144 D52 3.08402 0.00002 0.00000 0.00014 0.00014 3.08416 D53 1.10388 -0.00018 0.00000 -0.01185 -0.01185 1.09203 D54 -2.03261 -0.00016 0.00000 -0.01255 -0.01255 -2.04516 D55 -3.06738 0.00010 0.00000 -0.01036 -0.01036 -3.07775 D56 0.07931 0.00012 0.00000 -0.01106 -0.01106 0.06825 D57 -0.97100 0.00005 0.00000 -0.01156 -0.01156 -0.98257 D58 2.17569 0.00006 0.00000 -0.01226 -0.01226 2.16343 D59 -3.13579 0.00002 0.00000 -0.00017 -0.00017 -3.13596 D60 0.00780 0.00001 0.00000 -0.00064 -0.00064 0.00716 D61 0.00095 0.00000 0.00000 0.00049 0.00049 0.00144 D62 -3.13864 0.00000 0.00000 0.00002 0.00002 -3.13862 D63 3.13693 -0.00002 0.00000 0.00010 0.00010 3.13703 D64 -0.00608 -0.00002 0.00000 0.00055 0.00055 -0.00553 D65 0.00028 0.00000 0.00000 -0.00058 -0.00058 -0.00029 D66 3.14045 0.00000 0.00000 -0.00013 -0.00013 3.14032 D67 -0.00126 0.00000 0.00000 -0.00020 -0.00020 -0.00146 D68 -3.14130 0.00000 0.00000 -0.00028 -0.00028 -3.14158 D69 3.13836 0.00000 0.00000 0.00026 0.00026 3.13862 D70 -0.00168 0.00000 0.00000 0.00018 0.00018 -0.00150 D71 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D72 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D73 3.14034 0.00000 0.00000 0.00006 0.00006 3.14041 D74 -0.00058 0.00000 0.00000 0.00009 0.00009 -0.00050 D75 0.00091 0.00000 0.00000 -0.00006 -0.00006 0.00084 D76 -3.14073 0.00000 0.00000 -0.00003 -0.00003 -3.14076 D77 -3.14135 0.00000 0.00000 -0.00009 -0.00009 -3.14144 D78 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D79 -0.00121 0.00000 0.00000 0.00038 0.00038 -0.00084 D80 -3.14140 0.00000 0.00000 -0.00007 -0.00007 -3.14146 D81 3.14042 0.00000 0.00000 0.00035 0.00035 3.14077 D82 0.00024 0.00000 0.00000 -0.00010 -0.00010 0.00014 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.162870 0.001800 NO RMS Displacement 0.030062 0.001200 NO Predicted change in Energy=-1.752768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071048 -0.020780 -0.134122 2 6 0 0.099941 0.499767 1.100363 3 6 0 1.228766 0.379808 2.110024 4 1 0 2.184275 0.567745 1.595170 5 6 0 1.277165 -1.024099 2.755107 6 1 0 1.416813 -1.804032 1.997312 7 1 0 2.095514 -1.103331 3.480179 8 1 0 0.340970 -1.249238 3.279661 9 14 0 1.144847 1.777708 3.421628 10 6 0 -0.439331 1.631423 4.451678 11 1 0 -0.490876 2.417773 5.214093 12 1 0 -1.328187 1.734591 3.817965 13 1 0 -0.513289 0.665217 4.963860 14 6 0 1.173757 3.454537 2.539583 15 1 0 1.095958 4.279002 3.257981 16 1 0 2.103292 3.595942 1.975276 17 1 0 0.342461 3.545359 1.830573 18 6 0 2.659043 1.642348 4.554406 19 6 0 3.958397 1.798329 4.033328 20 6 0 5.088989 1.696808 4.844286 21 6 0 4.947273 1.436180 6.209020 22 6 0 3.671789 1.278654 6.751689 23 6 0 2.545415 1.380648 5.931768 24 1 0 1.561968 1.254035 6.378631 25 1 0 3.552599 1.076305 7.813350 26 1 0 5.825820 1.357254 6.844369 27 1 0 6.079436 1.822020 4.413490 28 1 0 4.095812 2.004906 2.973059 29 6 0 1.181927 -0.746354 -0.840425 30 1 0 0.888761 -1.778484 -1.077612 31 1 0 1.419109 -0.262868 -1.797855 32 1 0 2.099888 -0.787262 -0.247204 33 1 0 -0.843461 0.104487 -0.715782 34 1 0 -0.821304 0.972248 1.446610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340059 0.000000 3 C 2.556750 1.519227 0.000000 4 H 2.793303 2.143340 1.101541 0.000000 5 C 3.287706 2.538937 1.545778 2.168472 0.000000 6 H 3.087731 2.801099 2.194818 2.525083 1.096380 7 H 4.281770 3.495105 2.197335 2.520641 1.096222 8 H 3.638115 2.804719 2.193177 3.088157 1.096497 9 Si 4.126859 2.848374 1.918716 2.424948 2.883033 10 C 4.901003 3.578096 3.135671 4.021736 3.588386 11 H 5.904719 4.577181 4.092153 4.865762 4.584656 12 H 4.545127 3.309033 3.360134 4.317376 3.940545 13 H 5.177013 3.915358 3.355680 4.316761 3.307281 14 C 4.521338 3.457615 3.105077 3.201035 4.485011 15 H 5.571798 4.464302 4.066836 4.209846 5.329972 16 H 4.654058 3.790144 3.335636 3.053034 4.757668 17 H 4.080568 3.141282 3.299142 3.509113 4.754827 18 C 5.607674 4.448023 3.100759 3.183906 3.501001 19 C 5.982330 5.017592 3.627973 3.256756 4.097433 20 C 7.274227 6.351415 4.910397 4.502099 5.128158 21 C 8.132389 7.104357 5.634269 5.447564 5.608225 22 C 7.878341 6.730695 5.321780 5.413666 5.197073 23 C 6.699367 5.486234 4.164249 4.426885 4.181201 24 H 6.801761 5.528703 4.369932 4.872347 4.289631 25 H 8.745691 7.570828 6.197841 6.387230 5.930862 26 H 9.149629 8.155647 6.671006 6.437256 6.563777 27 H 7.757411 6.962725 5.560120 4.968744 5.823439 28 H 5.473271 4.662555 3.406718 2.760069 4.143326 29 C 1.503121 2.547581 3.158415 2.943413 3.607501 30 H 2.156004 3.249037 3.864564 3.785091 3.925517 31 H 2.154967 3.274368 3.964944 3.576034 4.618342 32 H 2.171745 2.733527 2.770818 2.288560 3.121992 33 H 1.091030 2.084379 3.514983 3.836964 4.221117 34 H 2.069085 1.091704 2.234701 3.036313 3.178229 6 7 8 9 10 6 H 0.000000 7 H 1.774968 0.000000 8 H 1.763421 1.771983 0.000000 9 Si 3.864131 3.034399 3.135088 0.000000 10 C 4.612108 3.853327 3.206354 1.895263 0.000000 11 H 5.640088 4.700431 4.228589 2.509622 1.096485 12 H 4.834424 4.459779 3.461082 2.504962 1.096494 13 H 4.315425 3.483522 2.689131 2.522999 1.096063 14 C 5.292040 4.744314 4.833917 1.894887 3.095465 15 H 6.220574 5.478868 5.579599 2.507119 3.285072 16 H 5.443479 4.934365 5.318174 2.513270 4.056702 17 H 5.458756 5.234951 5.008794 2.509954 3.338344 18 C 4.467595 3.001713 3.919146 1.895864 3.100096 19 C 4.856132 3.492268 4.789725 2.879352 4.420733 20 C 5.817734 4.320006 5.802666 4.193657 5.542629 21 C 6.379782 4.693423 6.083638 4.727012 5.669381 22 C 6.098523 4.342957 5.435033 4.209964 4.723961 23 C 5.186123 3.518927 4.336998 2.901732 3.340998 24 H 5.344979 3.773973 4.166633 3.031846 2.803706 25 H 6.832585 5.064610 6.023043 5.057317 5.248285 26 H 7.275097 5.593517 7.041628 5.814073 6.712097 27 H 6.381711 5.029949 6.606678 5.033481 6.521665 28 H 4.757849 3.730884 4.978182 2.993498 4.784697 29 C 3.037533 4.430541 4.234998 4.953520 6.024007 30 H 3.120040 4.762934 4.423347 5.740666 6.630561 31 H 4.096155 5.387165 5.283605 5.610898 6.789610 32 H 2.557003 3.740762 3.968122 4.577282 5.863205 33 H 4.013995 5.263315 4.381667 4.885816 5.403471 34 H 3.608348 4.117191 3.105794 2.900898 3.100137 11 12 13 14 15 11 H 0.000000 12 H 1.765502 0.000000 13 H 1.770472 1.766548 0.000000 14 C 3.316457 3.294267 4.062456 0.000000 15 H 3.131867 3.558664 4.308032 1.096308 0.000000 16 H 4.313667 4.316848 4.936322 1.096573 1.768226 17 H 3.662527 3.165386 4.341084 1.096357 1.772988 18 C 3.310357 4.055719 3.344566 3.090245 3.328047 19 C 4.644776 5.291352 4.705933 3.567704 3.866323 20 C 5.638390 6.498839 5.697718 4.871375 5.012822 21 C 5.614880 6.722172 5.653543 5.637194 5.623424 22 C 4.581439 5.815013 4.592115 5.358774 5.276645 23 C 3.287819 4.426989 3.286998 4.205874 4.201252 24 H 2.631465 3.891136 2.579724 4.441982 4.371047 25 H 4.990528 6.341807 4.981971 6.255197 6.086357 26 H 6.609323 7.776973 6.648272 6.676186 6.615918 27 H 6.645668 7.432037 6.716035 5.499302 5.675123 28 H 5.121563 5.496062 5.196332 3.290552 3.775158 29 C 7.033289 5.844344 6.209349 5.391846 6.485255 30 H 7.687491 6.420532 6.666094 6.367875 7.452076 31 H 7.746051 6.563148 7.093398 5.717750 6.804006 32 H 6.841789 5.885324 6.007793 5.159143 6.241894 33 H 6.374874 4.842216 5.716796 5.088164 6.081013 34 H 4.048784 2.541933 3.544036 3.366989 4.229844 16 17 18 19 20 16 H 0.000000 17 H 1.767490 0.000000 18 C 3.282880 4.050589 0.000000 19 C 3.302787 4.580309 1.408607 0.000000 20 C 4.555470 5.918541 2.447781 1.395062 0.000000 21 C 5.538717 6.695053 2.831299 2.417161 1.396607 22 C 5.535714 6.359226 2.446626 2.782390 2.412777 23 C 4.555966 5.134080 1.406600 2.403133 2.784302 24 H 5.016682 5.236621 2.163829 3.396995 3.871710 25 H 6.521669 7.224599 3.426304 3.869697 3.400127 26 H 6.525105 7.745526 3.918378 3.403493 2.158367 27 H 4.990132 6.523361 3.428007 2.154970 1.087313 28 H 2.738084 4.214963 2.167121 1.088911 2.140751 29 C 5.256674 5.124230 6.082103 6.159356 7.317795 30 H 6.299180 6.090919 6.823168 6.952551 8.049127 31 H 5.440133 5.369102 6.746741 6.685747 7.837499 32 H 4.914459 5.116377 5.410279 5.335006 6.405357 33 H 5.302396 4.441839 6.512099 6.962829 8.285155 34 H 3.964406 2.850031 4.713836 5.497187 6.855709 21 22 23 24 25 21 C 0.000000 22 C 1.395050 0.000000 23 C 2.418445 1.396922 0.000000 24 H 3.394442 2.142691 1.087606 0.000000 25 H 2.156038 1.087325 2.155782 2.460207 0.000000 26 H 1.087079 2.157455 3.405061 4.290454 2.487044 27 H 2.157451 3.399880 3.871599 4.959023 4.301168 28 H 3.394095 3.871083 3.398145 4.310696 4.958407 29 C 8.284683 8.242589 7.228128 7.500718 9.155873 30 H 8.938713 8.853773 7.864860 8.077434 9.710564 31 H 8.913179 8.974718 7.982279 8.317231 9.935816 32 H 7.398252 7.464810 6.563385 6.953988 8.399749 33 H 9.124631 8.805071 7.569873 7.578802 9.644473 34 H 7.494816 6.958853 5.623009 5.484909 7.725104 26 27 28 29 30 26 H 0.000000 27 H 2.487871 0.000000 28 H 4.289455 2.458263 0.000000 29 C 9.222092 7.627960 5.531981 0.000000 30 H 9.847090 8.370122 6.403683 1.098862 0.000000 31 H 9.835239 8.040288 5.921922 1.098493 1.759862 32 H 8.292884 6.660873 4.706379 1.093727 1.771702 33 H 10.158967 8.785549 6.451012 2.200377 2.584007 34 H 8.571364 7.559412 5.251139 3.492428 4.106403 31 32 33 34 31 H 0.000000 32 H 1.772842 0.000000 33 H 2.534770 3.110962 0.000000 34 H 4.131769 3.807656 2.330115 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0192869 0.3297203 0.3024656 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6750416412 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000525 0.005153 -0.001028 Rot= 1.000000 -0.000077 0.000150 0.000202 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) = -796.937232921 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 0.001525108 0.003231383 -0.001408028 2 6 -0.002307471 -0.005964921 0.001939080 3 6 0.000340973 0.006510893 0.000264595 4 1 0.000341389 -0.003850820 -0.000822168 5 6 0.000018040 -0.000000158 -0.000025815 6 1 0.000010694 0.000002444 0.000029038 7 1 0.000002315 -0.000005204 -0.000000607 8 1 -0.000013821 0.000024797 0.000012710 9 14 -0.000024358 -0.000043078 0.000048218 10 6 0.000005431 0.000009647 0.000008107 11 1 -0.000010987 -0.000001510 0.000002253 12 1 0.000010965 -0.000004243 -0.000015797 13 1 0.000006986 -0.000001813 0.000004727 14 6 0.000022317 -0.000007614 -0.000035885 15 1 -0.000001238 0.000003931 0.000003856 16 1 -0.000005868 0.000006925 -0.000000234 17 1 -0.000007415 -0.000004068 0.000012633 18 6 -0.000013037 0.000037071 0.000017778 19 6 -0.000004707 -0.000025233 -0.000020872 20 6 0.000001582 0.000013346 0.000009869 21 6 -0.000001249 -0.000000445 -0.000003061 22 6 -0.000001579 0.000032160 0.000007269 23 6 0.000012689 -0.000039418 -0.000010173 24 1 -0.000004519 -0.000003980 -0.000006673 25 1 -0.000001133 0.000003770 0.000000303 26 1 -0.000001927 -0.000005091 0.000002226 27 1 -0.000002649 0.000005108 0.000000568 28 1 0.000002072 -0.000005871 0.000001763 29 6 0.000007160 -0.000010074 -0.000043155 30 1 0.000022914 -0.000012376 0.000000275 31 1 0.000007804 -0.000007813 -0.000004476 32 1 0.000003826 -0.000004167 -0.000000535 33 1 0.000013998 0.000025030 0.000008755 34 1 0.000045697 0.000091392 0.000023456 ------------------------------------------------------------------- Cartesian Forces: Max 0.006510893 RMS 0.001073962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003092965 RMS 0.000371368 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= -1.75D-04 DEPred=-1.75D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 5.0119D-01 Trust test= 9.97D-01 RLast= 1.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00163 0.00168 0.00250 0.00288 Eigenvalues --- 0.00635 0.01062 0.01495 0.01915 0.02022 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02146 Eigenvalues --- 0.02158 0.02454 0.02814 0.03270 0.03366 Eigenvalues --- 0.03803 0.04030 0.04386 0.04945 0.05264 Eigenvalues --- 0.05422 0.05479 0.05641 0.05804 0.05833 Eigenvalues --- 0.07143 0.07249 0.09152 0.11852 0.12806 Eigenvalues --- 0.13837 0.14445 0.15702 0.15854 0.15965 Eigenvalues --- 0.15992 0.15993 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16049 0.16065 0.16112 0.16125 Eigenvalues --- 0.16207 0.16289 0.16613 0.16750 0.17375 Eigenvalues --- 0.18795 0.19742 0.19916 0.19989 0.21641 Eigenvalues --- 0.21998 0.22033 0.23420 0.24110 0.24896 Eigenvalues --- 0.28558 0.32307 0.32650 0.33807 0.33862 Eigenvalues --- 0.33910 0.33994 0.34076 0.34091 0.34098 Eigenvalues --- 0.34106 0.34142 0.34216 0.34441 0.34582 Eigenvalues --- 0.34597 0.34775 0.34853 0.34998 0.35099 Eigenvalues --- 0.35124 0.35128 0.35153 0.41331 0.41449 Eigenvalues --- 0.44792 0.45534 0.46276 0.46340 0.58806 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.43100907D-06 EMin= 1.00211278D-03 Quartic linear search produced a step of 0.02352. Iteration 1 RMS(Cart)= 0.00394372 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 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 2.53234 0.00005 -0.00001 0.00002 0.00001 2.53236 R2 2.84049 0.00006 0.00000 0.00015 0.00015 2.84064 R3 2.06175 -0.00001 0.00000 -0.00003 -0.00003 2.06171 R4 2.87092 -0.00004 0.00008 -0.00012 -0.00004 2.87088 R5 2.06302 0.00001 -0.00001 0.00002 0.00001 2.06303 R6 2.08161 0.00002 0.00002 0.00005 0.00007 2.08169 R7 2.92110 -0.00001 -0.00001 0.00011 0.00010 2.92120 R8 3.62585 -0.00001 -0.00002 -0.00014 -0.00016 3.62569 R9 2.07186 -0.00002 -0.00001 -0.00006 -0.00007 2.07179 R10 2.07156 0.00000 0.00000 0.00003 0.00003 2.07159 R11 2.07208 0.00001 -0.00001 0.00001 0.00001 2.07209 R12 3.58153 -0.00001 0.00000 -0.00006 -0.00005 3.58147 R13 3.58082 0.00001 0.00001 0.00006 0.00007 3.58089 R14 3.58266 -0.00001 0.00000 -0.00007 -0.00007 3.58259 R15 2.07206 0.00000 0.00000 0.00000 0.00001 2.07206 R16 2.07207 0.00000 0.00000 0.00001 0.00001 2.07209 R17 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 R18 2.07172 0.00001 0.00000 0.00002 0.00002 2.07175 R19 2.07222 0.00000 0.00000 -0.00002 -0.00002 2.07220 R20 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07181 R21 2.66188 0.00000 0.00000 0.00002 0.00002 2.66190 R22 2.65809 -0.00001 0.00000 -0.00004 -0.00004 2.65805 R23 2.63628 0.00000 0.00000 0.00001 0.00001 2.63629 R24 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 R25 2.63920 0.00000 0.00000 0.00001 0.00001 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63626 0.00000 0.00000 -0.00001 -0.00001 2.63625 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05528 0.00000 0.00000 0.00001 0.00001 2.05529 R32 2.07655 0.00000 0.00000 0.00004 0.00004 2.07659 R33 2.07585 0.00000 -0.00001 -0.00002 -0.00002 2.07583 R34 2.06684 0.00000 0.00000 0.00001 0.00001 2.06685 A1 2.21987 0.00003 -0.00003 0.00013 0.00009 2.21996 A2 2.05398 -0.00003 0.00002 -0.00014 -0.00012 2.05386 A3 2.00908 0.00000 0.00001 0.00001 0.00002 2.00910 A4 2.21127 0.00018 -0.00004 0.00045 0.00040 2.21167 A5 2.02873 0.00013 0.00007 0.00013 0.00019 2.02892 A6 2.03801 -0.00016 0.00008 -0.00034 -0.00027 2.03774 A7 1.89698 0.00000 -0.00001 -0.00013 -0.00016 1.89682 A8 1.95231 -0.00029 -0.00014 0.00060 0.00046 1.95276 A9 1.94365 0.00038 0.00027 -0.00005 0.00022 1.94387 A10 1.89953 -0.00104 -0.00065 0.00030 -0.00035 1.89918 A11 1.80610 0.00110 0.00063 -0.00001 0.00062 1.80672 A12 1.95820 -0.00010 -0.00005 -0.00074 -0.00078 1.95742 A13 1.94081 0.00003 0.00006 0.00025 0.00031 1.94112 A14 1.94448 0.00000 -0.00002 -0.00005 -0.00006 1.94441 A15 1.93841 -0.00004 -0.00002 -0.00016 -0.00018 1.93823 A16 1.88669 -0.00002 -0.00001 -0.00016 -0.00017 1.88652 A17 1.86852 0.00001 -0.00001 0.00015 0.00014 1.86865 A18 1.88191 0.00001 0.00000 -0.00004 -0.00003 1.88188 A19 1.93034 0.00000 0.00003 -0.00027 -0.00024 1.93010 A20 1.90271 -0.00001 -0.00001 0.00015 0.00014 1.90285 A21 1.89810 0.00001 0.00001 0.00004 0.00005 1.89815 A22 1.91138 0.00001 -0.00002 -0.00007 -0.00008 1.91130 A23 1.91489 0.00000 -0.00001 0.00021 0.00020 1.91510 A24 1.90617 -0.00001 0.00000 -0.00007 -0.00007 1.90610 A25 1.94104 0.00002 -0.00001 0.00023 0.00022 1.94126 A26 1.93501 -0.00003 0.00001 -0.00032 -0.00031 1.93469 A27 1.95887 -0.00001 0.00000 0.00001 0.00002 1.95889 A28 1.87159 0.00000 0.00000 0.00003 0.00003 1.87161 A29 1.87979 -0.00001 0.00000 0.00002 0.00002 1.87981 A30 1.87372 0.00001 0.00000 0.00003 0.00003 1.87375 A31 1.93840 0.00000 -0.00001 -0.00005 -0.00006 1.93835 A32 1.94614 0.00002 -0.00001 0.00016 0.00015 1.94629 A33 1.94203 -0.00002 0.00003 -0.00008 -0.00005 1.94198 A34 1.87590 0.00000 0.00000 0.00001 0.00001 1.87591 A35 1.88354 0.00000 -0.00001 -0.00008 -0.00009 1.88344 A36 1.87471 0.00000 0.00000 0.00004 0.00004 1.87475 A37 2.10343 -0.00002 0.00001 -0.00014 -0.00013 2.10330 A38 2.13394 0.00002 -0.00001 0.00011 0.00010 2.13404 A39 2.04581 0.00000 0.00000 0.00003 0.00003 2.04584 A40 2.12289 0.00000 0.00000 -0.00003 -0.00003 2.12286 A41 2.09164 0.00000 0.00000 0.00002 0.00002 2.09166 A42 2.06866 0.00000 0.00000 0.00002 0.00001 2.06867 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09385 0.00000 0.00000 -0.00001 -0.00001 2.09384 A45 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A46 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A47 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 A48 2.09828 0.00000 0.00000 -0.00002 -0.00002 2.09825 A49 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09513 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09243 0.00000 0.00000 0.00002 0.00002 2.09244 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12140 A53 2.09097 -0.00001 0.00000 -0.00007 -0.00007 2.09090 A54 2.07082 0.00001 0.00000 0.00007 0.00007 2.07089 A55 1.93655 0.00003 0.00004 0.00020 0.00024 1.93679 A56 1.93549 0.00001 -0.00004 -0.00001 -0.00005 1.93544 A57 1.96435 0.00000 -0.00002 0.00001 -0.00001 1.96434 A58 1.85759 -0.00001 0.00000 0.00000 0.00000 1.85759 A59 1.88163 -0.00002 0.00001 -0.00020 -0.00019 1.88145 A60 1.88386 -0.00001 0.00000 -0.00001 -0.00001 1.88386 D1 -0.09011 0.00079 0.00023 0.00157 0.00180 -0.08831 D2 -3.11845 -0.00080 -0.00069 -0.00101 -0.00169 -3.12015 D3 3.07728 0.00081 0.00036 0.00155 0.00191 3.07919 D4 0.04893 -0.00079 -0.00055 -0.00103 -0.00158 0.04735 D5 2.06560 0.00000 -0.00061 -0.00293 -0.00355 2.06206 D6 -2.15698 0.00001 -0.00061 -0.00281 -0.00342 -2.16040 D7 -0.04463 0.00000 -0.00065 -0.00283 -0.00348 -0.04811 D8 -1.10122 -0.00001 -0.00074 -0.00292 -0.00366 -1.10487 D9 0.95939 -0.00001 -0.00074 -0.00280 -0.00354 0.95585 D10 3.07174 -0.00001 -0.00078 -0.00281 -0.00359 3.06815 D11 0.78539 -0.00309 0.00000 0.00000 0.00000 0.78539 D12 -1.31238 -0.00163 0.00092 -0.00066 0.00026 -1.31212 D13 2.76399 -0.00157 0.00088 -0.00011 0.00077 2.76476 D14 -2.46998 -0.00147 0.00092 0.00262 0.00354 -2.46644 D15 1.71544 -0.00001 0.00184 0.00195 0.00379 1.71923 D16 -0.49138 0.00005 0.00180 0.00250 0.00431 -0.48708 D17 1.03308 -0.00035 -0.00035 -0.00042 -0.00077 1.03231 D18 3.13906 -0.00035 -0.00034 -0.00048 -0.00082 3.13825 D19 -1.04584 -0.00036 -0.00036 -0.00067 -0.00102 -1.04687 D20 -1.06319 0.00051 0.00021 -0.00083 -0.00063 -1.06382 D21 1.04279 0.00051 0.00022 -0.00089 -0.00068 1.04211 D22 3.14107 0.00050 0.00020 -0.00108 -0.00088 3.14019 D23 -3.05122 -0.00015 -0.00014 -0.00059 -0.00073 -3.05195 D24 -0.94524 -0.00015 -0.00013 -0.00066 -0.00078 -0.94602 D25 1.15304 -0.00016 -0.00015 -0.00084 -0.00099 1.15206 D26 1.11727 -0.00031 -0.00029 0.00463 0.00434 1.12161 D27 -0.98524 -0.00031 -0.00028 0.00478 0.00450 -0.98074 D28 -3.06202 -0.00030 -0.00028 0.00476 0.00448 -3.05754 D29 -3.13105 0.00049 0.00015 0.00445 0.00460 -3.12645 D30 1.04963 0.00049 0.00016 0.00460 0.00476 1.05439 D31 -1.02715 0.00049 0.00016 0.00457 0.00474 -1.02241 D32 -1.08632 -0.00015 -0.00028 0.00445 0.00417 -1.08214 D33 3.09436 -0.00015 -0.00027 0.00460 0.00433 3.09869 D34 1.01759 -0.00014 -0.00027 0.00458 0.00431 1.02190 D35 3.12788 0.00001 0.00003 0.00063 0.00066 3.12853 D36 -1.07461 0.00002 0.00002 0.00060 0.00063 -1.07399 D37 1.02064 0.00001 0.00003 0.00043 0.00046 1.02110 D38 -1.05798 0.00000 0.00002 0.00061 0.00063 -1.05735 D39 1.02271 0.00000 0.00002 0.00058 0.00060 1.02331 D40 3.11797 0.00000 0.00002 0.00041 0.00043 3.11840 D41 1.03402 0.00000 0.00000 0.00061 0.00061 1.03463 D42 3.11471 0.00000 0.00000 0.00058 0.00058 3.11529 D43 -1.07322 -0.00001 0.00000 0.00041 0.00041 -1.07280 D44 3.11112 -0.00001 -0.00001 0.00003 0.00002 3.11114 D45 -1.08029 0.00000 -0.00002 0.00012 0.00009 -1.08019 D46 1.01243 0.00000 0.00000 0.00022 0.00021 1.01264 D47 0.99700 0.00000 -0.00002 0.00030 0.00028 0.99728 D48 3.08878 0.00001 -0.00004 0.00039 0.00035 3.08913 D49 -1.10169 0.00001 -0.00002 0.00049 0.00047 -1.10122 D50 -1.10034 0.00000 0.00000 0.00012 0.00012 -1.10021 D51 0.99144 0.00000 -0.00001 0.00021 0.00020 0.99164 D52 3.08416 0.00001 0.00000 0.00031 0.00032 3.08448 D53 1.09203 0.00000 -0.00028 0.00028 0.00000 1.09203 D54 -2.04516 0.00000 -0.00030 0.00009 -0.00021 -2.04537 D55 -3.07775 0.00000 -0.00024 0.00011 -0.00014 -3.07788 D56 0.06825 0.00000 -0.00026 -0.00009 -0.00035 0.06790 D57 -0.98257 0.00001 -0.00027 0.00011 -0.00016 -0.98273 D58 2.16343 0.00001 -0.00029 -0.00008 -0.00037 2.16306 D59 -3.13596 -0.00001 0.00000 -0.00077 -0.00078 -3.13674 D60 0.00716 -0.00001 -0.00002 -0.00041 -0.00042 0.00674 D61 0.00144 -0.00001 0.00001 -0.00059 -0.00058 0.00086 D62 -3.13862 -0.00001 0.00000 -0.00022 -0.00022 -3.13884 D63 3.13703 0.00002 0.00000 0.00087 0.00087 3.13791 D64 -0.00553 0.00001 0.00001 0.00045 0.00046 -0.00507 D65 -0.00029 0.00002 -0.00001 0.00069 0.00067 0.00038 D66 3.14032 0.00001 0.00000 0.00026 0.00026 3.14058 D67 -0.00146 0.00001 0.00000 0.00027 0.00027 -0.00119 D68 -3.14158 0.00001 -0.00001 0.00028 0.00027 -3.14131 D69 3.13862 0.00000 0.00001 -0.00009 -0.00008 3.13854 D70 -0.00150 0.00000 0.00000 -0.00009 -0.00008 -0.00158 D71 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D72 -3.14062 0.00000 0.00000 -0.00010 -0.00010 -3.14072 D73 3.14041 0.00000 0.00000 -0.00003 -0.00003 3.14038 D74 -0.00050 0.00000 0.00000 -0.00011 -0.00010 -0.00060 D75 0.00084 0.00000 0.00000 0.00012 0.00012 0.00096 D76 -3.14076 0.00000 0.00000 -0.00008 -0.00008 -3.14085 D77 -3.14144 0.00001 0.00000 0.00020 0.00019 -3.14124 D78 0.00014 0.00000 0.00000 0.00000 -0.00001 0.00014 D79 -0.00084 -0.00001 0.00001 -0.00046 -0.00046 -0.00129 D80 -3.14146 0.00000 0.00000 -0.00004 -0.00005 -3.14151 D81 3.14077 -0.00001 0.00001 -0.00026 -0.00026 3.14051 D82 0.00014 0.00000 0.00000 0.00016 0.00015 0.00029 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.016439 0.001800 NO RMS Displacement 0.003944 0.001200 NO Predicted change in Energy=-7.901643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074652 -0.017758 -0.136752 2 6 0 0.102294 0.502638 1.097833 3 6 0 1.228087 0.379515 2.110463 4 1 0 2.185441 0.564646 1.597941 5 6 0 1.271485 -1.024420 2.755967 6 1 0 1.410368 -1.805115 1.998867 7 1 0 2.088361 -1.105670 3.482501 8 1 0 0.333753 -1.246606 3.279040 9 14 0 1.144328 1.776794 3.422614 10 6 0 -0.439272 1.629031 4.453288 11 1 0 -0.491477 2.415273 5.215773 12 1 0 -1.328285 1.731396 3.819653 13 1 0 -0.512209 0.662707 4.965379 14 6 0 1.171668 3.454142 2.541427 15 1 0 1.093934 4.278150 3.260376 16 1 0 2.100620 3.596476 1.976413 17 1 0 0.339676 3.544905 1.833231 18 6 0 2.659318 1.641887 4.554319 19 6 0 3.958178 1.798827 4.032272 20 6 0 5.089402 1.698585 4.842512 21 6 0 4.948844 1.438003 6.207380 22 6 0 3.673887 1.279266 6.750921 23 6 0 2.546880 1.379873 5.931697 24 1 0 1.563818 1.252302 6.379150 25 1 0 3.555617 1.076868 7.812674 26 1 0 5.827884 1.359978 6.842157 27 1 0 6.079433 1.824760 4.411047 28 1 0 4.094674 2.005473 2.971904 29 6 0 1.184188 -0.748608 -0.839887 30 1 0 0.888354 -1.780502 -1.074890 31 1 0 1.424050 -0.268218 -1.798193 32 1 0 2.101287 -0.790878 -0.245419 33 1 0 -0.837507 0.111979 -0.721083 34 1 0 -0.817144 0.980947 1.440884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340066 0.000000 3 C 2.556993 1.519206 0.000000 4 H 2.793525 2.143235 1.101581 0.000000 5 C 3.288404 2.539355 1.545831 2.168287 0.000000 6 H 3.088633 2.801544 2.195060 2.525321 1.096346 7 H 4.282239 3.495391 2.197347 2.520108 1.096239 8 H 3.639345 2.805547 2.193097 3.087956 1.096500 9 Si 4.127191 2.848493 1.918631 2.425418 2.882254 10 C 4.903519 3.580661 3.135316 4.021821 3.584465 11 H 5.906747 4.579101 4.091963 4.866150 4.581502 12 H 4.547627 3.311300 3.359159 4.317822 3.935067 13 H 5.180654 3.919330 3.355499 4.315851 3.302947 14 C 4.519975 3.455271 3.105196 3.204230 4.484808 15 H 5.570838 4.462558 4.066897 4.212504 5.329465 16 H 4.651096 3.786428 3.335883 3.056539 4.758975 17 H 4.079661 3.138876 3.299367 3.513425 4.753781 18 C 5.607233 4.447870 3.100716 3.182008 3.502762 19 C 5.980176 5.015862 3.627836 3.254499 4.100975 20 C 7.272319 6.350130 4.910580 4.499561 5.132730 21 C 8.131727 7.104324 5.634639 5.444820 5.612374 22 C 7.878883 6.731778 5.322156 5.411040 5.199823 23 C 6.700101 5.487420 4.164344 4.424554 4.182406 24 H 6.803502 5.530855 4.369915 4.870240 4.289099 25 H 8.746925 7.572600 6.198299 6.384564 5.933208 26 H 9.148935 8.155653 6.671460 6.434419 6.568339 27 H 7.754659 6.960717 5.560304 4.966349 5.828678 28 H 5.469714 4.659372 3.406338 2.758428 4.146960 29 C 1.503200 2.547719 3.158980 2.944512 3.607473 30 H 2.156266 3.248284 3.863621 3.784994 3.923508 31 H 2.154992 3.275397 3.966806 3.578702 4.619036 32 H 2.171813 2.733767 2.771729 2.289652 3.122729 33 H 1.091012 2.084297 3.515097 3.836795 4.222455 34 H 2.069214 1.091709 2.234507 3.035373 3.180143 6 7 8 9 10 6 H 0.000000 7 H 1.774843 0.000000 8 H 1.763484 1.771979 0.000000 9 Si 3.863665 3.033708 3.133463 0.000000 10 C 4.608547 3.848369 3.200893 1.895234 0.000000 11 H 5.637124 4.696470 4.223896 2.509767 1.096488 12 H 4.829327 4.453772 3.452989 2.504698 1.096501 13 H 4.311223 3.476930 2.684189 2.522979 1.096056 14 C 5.292554 4.745296 4.831481 1.894924 3.095379 15 H 6.220743 5.479392 5.576841 2.507118 3.285056 16 H 5.445561 4.937471 5.317339 2.513411 4.056698 17 H 5.458619 5.235058 5.004895 2.509944 3.337969 18 C 4.469008 3.003973 3.921478 1.895825 3.100264 19 C 4.859472 3.497794 4.793587 2.879222 4.420820 20 C 5.822158 4.326629 5.808166 4.193547 5.542795 21 C 6.383588 4.698680 6.089447 4.726948 5.669667 22 C 6.100733 4.345616 5.439714 4.209968 4.724355 23 C 5.186806 3.519478 4.339691 2.901758 3.341389 24 H 5.343989 3.771704 4.167528 3.031859 2.804147 25 H 6.834345 5.066232 6.027668 5.057355 5.248762 26 H 7.279404 5.599173 7.048090 5.814010 6.712401 27 H 6.387078 5.037686 6.612683 5.033345 6.521780 28 H 4.761604 3.737006 4.981453 2.993322 4.784650 29 C 3.037415 4.430357 4.235186 4.954610 6.025487 30 H 3.117865 4.760801 4.421462 5.739984 6.629348 31 H 4.096328 5.387798 5.284343 5.614013 6.793566 32 H 2.557903 3.741210 3.969090 4.578556 5.864149 33 H 4.015759 5.264360 4.383900 4.885642 5.406861 34 H 3.610443 4.118753 3.108918 2.899654 3.104413 11 12 13 14 15 11 H 0.000000 12 H 1.765527 0.000000 13 H 1.770484 1.766569 0.000000 14 C 3.316237 3.294159 4.062400 0.000000 15 H 3.131680 3.558917 4.307918 1.096321 0.000000 16 H 4.313660 4.316647 4.936374 1.096563 1.768236 17 H 3.661759 3.164930 4.340867 1.096353 1.772935 18 C 3.311065 4.055703 3.344600 3.090162 3.327851 19 C 4.645439 5.291166 4.705934 3.567537 3.866103 20 C 5.639075 6.498771 5.697910 4.870895 5.012093 21 C 5.615641 6.722326 5.653914 5.636584 5.622419 22 C 4.582297 5.815366 4.592570 5.358267 5.275734 23 C 3.288800 4.427324 3.287266 4.205679 4.200835 24 H 2.632524 3.891634 2.579973 4.441846 4.370732 25 H 4.991412 6.342328 4.982552 6.254654 6.085352 26 H 6.610075 7.777161 6.648703 6.675489 6.614769 27 H 6.646288 7.431874 6.716204 5.498775 5.674360 28 H 5.122076 5.495660 5.196184 3.290580 3.775277 29 C 7.034843 5.845875 6.210530 5.394122 6.487573 30 H 7.686410 6.418993 6.664510 6.368635 7.452789 31 H 7.750231 6.567648 7.096593 5.722932 6.809372 32 H 6.842985 5.886310 6.007969 5.162450 6.245030 33 H 6.377394 4.845788 5.722322 5.084369 6.077784 34 H 4.051313 2.546170 3.551947 3.359056 4.223069 16 17 18 19 20 16 H 0.000000 17 H 1.767508 0.000000 18 C 3.283010 4.050498 0.000000 19 C 3.302819 4.580188 1.408616 0.000000 20 C 4.555144 5.918156 2.447770 1.395065 0.000000 21 C 5.538272 6.694523 2.831273 2.417169 1.396611 22 C 5.535391 6.358755 2.446611 2.782413 2.412786 23 C 4.555958 5.133862 1.406580 2.403144 2.784299 24 H 5.016712 5.236405 2.163771 3.396982 3.871713 25 H 6.521303 7.224073 3.426293 3.869719 3.400131 26 H 6.524561 7.744913 3.918353 3.403505 2.158377 27 H 4.989727 6.522948 3.427996 2.154964 1.087310 28 H 2.738347 4.215025 2.167136 1.088905 2.140757 29 C 5.258436 5.127671 6.081771 6.158115 7.316360 30 H 6.300153 6.092468 6.821807 6.951152 8.047888 31 H 5.444378 5.376151 6.747502 6.684968 7.835948 32 H 4.917866 5.120846 5.409919 5.334159 6.404163 33 H 5.296300 4.437934 6.511395 6.959772 8.282461 34 H 3.954886 2.840078 4.713396 5.494353 6.853712 21 22 23 24 25 21 C 0.000000 22 C 1.395044 0.000000 23 C 2.418431 1.396923 0.000000 24 H 3.394464 2.142739 1.087611 0.000000 25 H 2.156031 1.087324 2.155792 2.460291 0.000000 26 H 1.087080 2.157439 3.405044 4.290481 2.487016 27 H 2.157458 3.399886 3.871593 4.959023 4.301169 28 H 3.394103 3.871099 3.398150 4.310664 4.958422 29 C 8.283591 8.242041 7.227843 7.500817 9.155483 30 H 8.937438 8.852383 7.863265 8.075696 9.709153 31 H 8.912045 8.974621 7.982991 8.318681 9.935875 32 H 7.396966 7.463735 6.562582 6.953299 8.398597 33 H 9.123803 8.806025 7.571071 7.581557 9.646531 34 H 7.494998 6.960951 5.625229 5.488997 7.728516 26 27 28 29 30 26 H 0.000000 27 H 2.487890 0.000000 28 H 4.289469 2.458264 0.000000 29 C 9.220838 7.626137 5.530429 0.000000 30 H 9.845872 8.369033 6.402392 1.098885 0.000000 31 H 9.833637 8.037898 5.920787 1.098481 1.759870 32 H 8.291408 6.659571 4.705777 1.093732 1.771605 33 H 10.158127 8.781596 6.445919 2.200449 2.585587 34 H 8.571687 7.556233 5.245915 3.492650 4.106513 31 32 33 34 31 H 0.000000 32 H 1.772831 0.000000 33 H 2.533645 3.110934 0.000000 34 H 4.132189 3.807915 2.330155 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0188439 0.3297242 0.3024665 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6603624342 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000249 0.000179 -0.000196 Rot= 1.000000 -0.000067 -0.000044 -0.000108 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) = -796.937233779 A.U. after 8 cycles NFock= 8 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 0.001555999 0.003179728 -0.001373487 2 6 -0.002292731 -0.005767723 0.001908347 3 6 0.000423317 0.006385417 0.000243899 4 1 0.000318542 -0.003816794 -0.000799323 5 6 -0.000006801 0.000011069 -0.000009928 6 1 0.000005358 0.000000484 0.000003088 7 1 -0.000000282 0.000001677 -0.000000560 8 1 -0.000005560 -0.000003073 0.000001759 9 14 -0.000005978 -0.000001330 0.000020784 10 6 0.000001703 0.000014609 0.000002448 11 1 -0.000003976 -0.000001596 -0.000004906 12 1 0.000001546 -0.000009436 -0.000005423 13 1 0.000003587 -0.000000668 0.000004176 14 6 0.000012159 -0.000000725 -0.000013459 15 1 0.000003981 -0.000000228 0.000001002 16 1 -0.000004095 0.000002215 -0.000002359 17 1 -0.000004417 -0.000001844 0.000006481 18 6 0.000004493 -0.000006188 -0.000006404 19 6 -0.000004118 0.000009223 0.000004678 20 6 -0.000002278 -0.000001618 0.000002357 21 6 0.000001058 0.000003292 -0.000002057 22 6 -0.000003921 -0.000001694 0.000000891 23 6 -0.000002831 0.000008705 0.000004787 24 1 -0.000000652 -0.000001485 -0.000000980 25 1 -0.000002105 0.000002174 0.000000486 26 1 -0.000001453 0.000002791 0.000001798 27 1 -0.000000172 -0.000000551 0.000000463 28 1 0.000000736 -0.000004731 -0.000000801 29 6 -0.000004015 -0.000009185 -0.000017519 30 1 0.000007473 0.000000045 0.000000836 31 1 0.000003404 -0.000002820 0.000003363 32 1 0.000007415 -0.000001664 0.000011501 33 1 -0.000000097 0.000002438 0.000008346 34 1 -0.000005289 0.000009484 0.000005716 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385417 RMS 0.001052107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003048905 RMS 0.000365590 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= -8.58D-07 DEPred=-7.90D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00100 0.00164 0.00173 0.00250 0.00270 Eigenvalues --- 0.00618 0.01063 0.01491 0.01915 0.02019 Eigenvalues --- 0.02076 0.02106 0.02139 0.02143 0.02147 Eigenvalues --- 0.02158 0.02462 0.02813 0.03270 0.03364 Eigenvalues --- 0.03800 0.04035 0.04366 0.04936 0.05274 Eigenvalues --- 0.05425 0.05479 0.05641 0.05798 0.05834 Eigenvalues --- 0.07141 0.07240 0.09187 0.11840 0.12782 Eigenvalues --- 0.13874 0.14439 0.15627 0.15822 0.15973 Eigenvalues --- 0.15984 0.15993 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16055 0.16070 0.16118 0.16179 Eigenvalues --- 0.16224 0.16288 0.16606 0.16783 0.17376 Eigenvalues --- 0.18855 0.19743 0.19903 0.19985 0.21473 Eigenvalues --- 0.21998 0.22029 0.23422 0.24114 0.24592 Eigenvalues --- 0.28512 0.32125 0.32690 0.33811 0.33862 Eigenvalues --- 0.33909 0.33992 0.34077 0.34091 0.34098 Eigenvalues --- 0.34106 0.34136 0.34220 0.34439 0.34587 Eigenvalues --- 0.34594 0.34766 0.34864 0.34997 0.35098 Eigenvalues --- 0.35124 0.35128 0.35153 0.41330 0.41452 Eigenvalues --- 0.44795 0.45534 0.46277 0.46340 0.58858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.57592209D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09513 -0.09513 Iteration 1 RMS(Cart)= 0.00088696 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53236 -0.00001 0.00000 -0.00002 -0.00002 2.53234 R2 2.84064 0.00001 0.00001 0.00002 0.00004 2.84068 R3 2.06171 0.00000 0.00000 -0.00001 -0.00001 2.06170 R4 2.87088 -0.00003 0.00000 -0.00005 -0.00005 2.87083 R5 2.06303 0.00001 0.00000 0.00003 0.00003 2.06306 R6 2.08169 0.00001 0.00001 0.00002 0.00002 2.08171 R7 2.92120 -0.00001 0.00001 -0.00002 -0.00001 2.92119 R8 3.62569 0.00001 -0.00002 0.00000 -0.00002 3.62567 R9 2.07179 0.00000 -0.00001 -0.00001 -0.00001 2.07178 R10 2.07159 0.00000 0.00000 0.00000 0.00001 2.07160 R11 2.07209 0.00001 0.00000 0.00001 0.00001 2.07209 R12 3.58147 0.00000 -0.00001 -0.00002 -0.00003 3.58144 R13 3.58089 0.00000 0.00001 0.00002 0.00003 3.58091 R14 3.58259 0.00000 -0.00001 -0.00001 -0.00001 3.58257 R15 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R16 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R17 2.07125 0.00000 0.00000 0.00001 0.00001 2.07125 R18 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R19 2.07220 0.00000 0.00000 -0.00001 -0.00001 2.07219 R20 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07180 R21 2.66190 0.00000 0.00000 -0.00001 -0.00001 2.66189 R22 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63625 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07658 R33 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 R34 2.06685 0.00001 0.00000 0.00003 0.00004 2.06689 A1 2.21996 -0.00001 0.00001 -0.00005 -0.00004 2.21992 A2 2.05386 -0.00001 -0.00001 -0.00004 -0.00005 2.05381 A3 2.00910 0.00001 0.00000 0.00009 0.00009 2.00919 A4 2.21167 0.00008 0.00004 0.00010 0.00013 2.21181 A5 2.02892 0.00012 0.00002 -0.00005 -0.00003 2.02889 A6 2.03774 -0.00006 -0.00003 -0.00005 -0.00008 2.03766 A7 1.89682 0.00003 -0.00001 0.00009 0.00008 1.89689 A8 1.95276 -0.00035 0.00004 -0.00007 -0.00003 1.95274 A9 1.94387 0.00039 0.00002 0.00003 0.00005 1.94392 A10 1.89918 -0.00103 -0.00003 -0.00006 -0.00009 1.89909 A11 1.80672 0.00105 0.00006 0.00003 0.00009 1.80681 A12 1.95742 -0.00004 -0.00007 -0.00002 -0.00009 1.95733 A13 1.94112 0.00000 0.00003 -0.00002 0.00001 1.94113 A14 1.94441 0.00000 -0.00001 -0.00003 -0.00003 1.94438 A15 1.93823 0.00000 -0.00002 0.00004 0.00002 1.93826 A16 1.88652 0.00000 -0.00002 -0.00003 -0.00004 1.88647 A17 1.86865 0.00000 0.00001 0.00002 0.00003 1.86868 A18 1.88188 0.00000 0.00000 0.00002 0.00001 1.88189 A19 1.93010 0.00000 -0.00002 -0.00002 -0.00005 1.93005 A20 1.90285 -0.00001 0.00001 0.00003 0.00005 1.90290 A21 1.89815 0.00001 0.00000 0.00005 0.00006 1.89821 A22 1.91130 0.00001 -0.00001 0.00001 0.00000 1.91130 A23 1.91510 -0.00001 0.00002 -0.00001 0.00001 1.91511 A24 1.90610 0.00000 -0.00001 -0.00006 -0.00007 1.90603 A25 1.94126 0.00001 0.00002 0.00006 0.00008 1.94133 A26 1.93469 0.00000 -0.00003 -0.00003 -0.00006 1.93463 A27 1.95889 0.00000 0.00000 -0.00004 -0.00004 1.95885 A28 1.87161 0.00000 0.00000 0.00003 0.00003 1.87164 A29 1.87981 0.00000 0.00000 0.00000 0.00001 1.87982 A30 1.87375 0.00000 0.00000 -0.00002 -0.00001 1.87374 A31 1.93835 0.00000 -0.00001 -0.00010 -0.00011 1.93824 A32 1.94629 0.00001 0.00001 0.00004 0.00006 1.94634 A33 1.94198 -0.00001 -0.00001 0.00004 0.00003 1.94201 A34 1.87591 0.00000 0.00000 -0.00003 -0.00002 1.87589 A35 1.88344 0.00000 -0.00001 -0.00002 -0.00003 1.88341 A36 1.87475 0.00000 0.00000 0.00007 0.00007 1.87482 A37 2.10330 0.00000 -0.00001 0.00000 -0.00001 2.10329 A38 2.13404 -0.00001 0.00001 -0.00001 0.00000 2.13404 A39 2.04584 0.00000 0.00000 0.00001 0.00001 2.04585 A40 2.12286 0.00000 0.00000 -0.00001 -0.00001 2.12285 A41 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A42 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 -0.00001 -0.00001 2.09513 A50 2.09561 0.00000 0.00000 0.00001 0.00001 2.09561 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12140 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09090 0.00000 -0.00001 0.00000 -0.00001 2.09089 A54 2.07089 0.00000 0.00001 0.00001 0.00001 2.07090 A55 1.93679 0.00001 0.00002 0.00003 0.00005 1.93684 A56 1.93544 0.00000 0.00000 0.00006 0.00005 1.93549 A57 1.96434 -0.00001 0.00000 -0.00007 -0.00007 1.96427 A58 1.85759 0.00000 0.00000 0.00001 0.00001 1.85761 A59 1.88145 0.00000 -0.00002 -0.00001 -0.00003 1.88142 A60 1.88386 0.00000 0.00000 -0.00001 -0.00001 1.88385 D1 -0.08831 0.00077 0.00017 -0.00001 0.00016 -0.08815 D2 -3.12015 -0.00077 -0.00016 -0.00001 -0.00017 -3.12032 D3 3.07919 0.00077 0.00018 0.00001 0.00020 3.07939 D4 0.04735 -0.00077 -0.00015 0.00001 -0.00014 0.04721 D5 2.06206 0.00000 -0.00034 0.00072 0.00038 2.06243 D6 -2.16040 0.00000 -0.00033 0.00078 0.00046 -2.15994 D7 -0.04811 0.00000 -0.00033 0.00076 0.00043 -0.04767 D8 -1.10487 0.00000 -0.00035 0.00069 0.00034 -1.10453 D9 0.95585 0.00000 -0.00034 0.00076 0.00042 0.95627 D10 3.06815 0.00000 -0.00034 0.00074 0.00040 3.06854 D11 0.78539 -0.00305 0.00000 0.00000 0.00000 0.78539 D12 -1.31212 -0.00157 0.00002 0.00005 0.00008 -1.31204 D13 2.76476 -0.00156 0.00007 0.00010 0.00018 2.76493 D14 -2.46644 -0.00150 0.00034 0.00000 0.00034 -2.46610 D15 1.71923 -0.00002 0.00036 0.00005 0.00041 1.71965 D16 -0.48708 0.00000 0.00041 0.00011 0.00052 -0.48656 D17 1.03231 -0.00035 -0.00007 0.00063 0.00056 1.03288 D18 3.13825 -0.00036 -0.00008 0.00057 0.00049 3.13874 D19 -1.04687 -0.00036 -0.00010 0.00060 0.00050 -1.04636 D20 -1.06382 0.00050 -0.00006 0.00060 0.00054 -1.06328 D21 1.04211 0.00050 -0.00006 0.00053 0.00047 1.04258 D22 3.14019 0.00050 -0.00008 0.00057 0.00048 3.14067 D23 -3.05195 -0.00014 -0.00007 0.00060 0.00053 -3.05142 D24 -0.94602 -0.00014 -0.00007 0.00054 0.00046 -0.94556 D25 1.15206 -0.00014 -0.00009 0.00057 0.00047 1.15253 D26 1.12161 -0.00033 0.00041 0.00034 0.00075 1.12236 D27 -0.98074 -0.00033 0.00043 0.00032 0.00075 -0.97999 D28 -3.05754 -0.00033 0.00043 0.00035 0.00077 -3.05676 D29 -3.12645 0.00048 0.00044 0.00048 0.00091 -3.12553 D30 1.05439 0.00048 0.00045 0.00046 0.00091 1.05530 D31 -1.02241 0.00048 0.00045 0.00048 0.00094 -1.02147 D32 -1.08214 -0.00014 0.00040 0.00042 0.00082 -1.08133 D33 3.09869 -0.00014 0.00041 0.00041 0.00082 3.09951 D34 1.02190 -0.00014 0.00041 0.00043 0.00084 1.02274 D35 3.12853 0.00001 0.00006 0.00063 0.00069 3.12923 D36 -1.07399 0.00001 0.00006 0.00068 0.00074 -1.07325 D37 1.02110 0.00001 0.00004 0.00061 0.00066 1.02176 D38 -1.05735 0.00000 0.00006 0.00066 0.00072 -1.05663 D39 1.02331 0.00000 0.00006 0.00071 0.00077 1.02408 D40 3.11840 0.00000 0.00004 0.00064 0.00069 3.11908 D41 1.03463 0.00000 0.00006 0.00059 0.00065 1.03528 D42 3.11529 0.00000 0.00006 0.00064 0.00069 3.11599 D43 -1.07280 0.00000 0.00004 0.00057 0.00061 -1.07219 D44 3.11114 0.00000 0.00000 0.00027 0.00028 3.11142 D45 -1.08019 0.00000 0.00001 0.00020 0.00021 -1.07998 D46 1.01264 0.00000 0.00002 0.00034 0.00036 1.01301 D47 0.99728 0.00000 0.00003 0.00028 0.00031 0.99758 D48 3.08913 0.00000 0.00003 0.00021 0.00024 3.08937 D49 -1.10122 0.00000 0.00004 0.00034 0.00039 -1.10083 D50 -1.10021 0.00000 0.00001 0.00032 0.00033 -1.09988 D51 0.99164 0.00000 0.00002 0.00025 0.00027 0.99191 D52 3.08448 0.00001 0.00003 0.00039 0.00042 3.08490 D53 1.09203 0.00000 0.00000 -0.00065 -0.00065 1.09139 D54 -2.04537 -0.00001 -0.00002 -0.00086 -0.00088 -2.04625 D55 -3.07788 0.00000 -0.00001 -0.00065 -0.00066 -3.07854 D56 0.06790 0.00000 -0.00003 -0.00086 -0.00090 0.06701 D57 -0.98273 0.00000 -0.00002 -0.00068 -0.00070 -0.98342 D58 2.16306 0.00000 -0.00004 -0.00090 -0.00093 2.16213 D59 -3.13674 0.00000 -0.00007 -0.00012 -0.00020 -3.13694 D60 0.00674 0.00000 -0.00004 -0.00028 -0.00032 0.00642 D61 0.00086 0.00000 -0.00006 0.00008 0.00003 0.00089 D62 -3.13884 0.00000 -0.00002 -0.00007 -0.00009 -3.13894 D63 3.13791 0.00000 0.00008 0.00014 0.00022 3.13813 D64 -0.00507 0.00000 0.00004 0.00024 0.00028 -0.00479 D65 0.00038 0.00000 0.00006 -0.00007 -0.00001 0.00037 D66 3.14058 0.00000 0.00002 0.00003 0.00005 3.14063 D67 -0.00119 0.00000 0.00003 -0.00008 -0.00005 -0.00125 D68 -3.14131 0.00000 0.00003 -0.00008 -0.00006 -3.14137 D69 3.13854 0.00000 -0.00001 0.00007 0.00006 3.13860 D70 -0.00158 0.00000 -0.00001 0.00007 0.00006 -0.00152 D71 0.00026 0.00000 0.00000 0.00007 0.00006 0.00032 D72 -3.14072 0.00000 -0.00001 0.00005 0.00004 -3.14068 D73 3.14038 0.00000 0.00000 0.00007 0.00007 3.14045 D74 -0.00060 0.00000 -0.00001 0.00005 0.00004 -0.00056 D75 0.00096 0.00000 0.00001 -0.00006 -0.00005 0.00091 D76 -3.14085 0.00000 -0.00001 -0.00002 -0.00003 -3.14087 D77 -3.14124 0.00000 0.00002 -0.00004 -0.00002 -3.14127 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D79 -0.00129 0.00000 -0.00004 0.00006 0.00002 -0.00127 D80 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D81 3.14051 0.00000 -0.00002 0.00002 0.00000 3.14051 D82 0.00029 0.00000 0.00001 -0.00007 -0.00006 0.00024 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-4.210789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075190 -0.017173 -0.137252 2 6 0 0.102722 0.503108 1.097374 3 6 0 1.228008 0.379429 2.110457 4 1 0 2.185717 0.564108 1.598410 5 6 0 1.270504 -1.024582 2.755845 6 1 0 1.409941 -1.805223 1.998801 7 1 0 2.086733 -1.106070 3.483086 8 1 0 0.332261 -1.246630 3.278067 9 14 0 1.144248 1.776492 3.422823 10 6 0 -0.439199 1.628298 4.453641 11 1 0 -0.491856 2.414789 5.215831 12 1 0 -1.328267 1.729887 3.819955 13 1 0 -0.511569 0.662117 4.966088 14 6 0 1.171241 3.454029 2.541954 15 1 0 1.093774 4.277820 3.261190 16 1 0 2.099979 3.596564 1.976649 17 1 0 0.338943 3.544996 1.834153 18 6 0 2.659394 1.641724 4.554323 19 6 0 3.958190 1.798191 4.031985 20 6 0 5.089518 1.698269 4.842117 21 6 0 4.949125 1.438562 6.207169 22 6 0 3.674230 1.280294 6.750995 23 6 0 2.547119 1.380554 5.931874 24 1 0 1.564102 1.253327 6.379523 25 1 0 3.556088 1.078551 7.812887 26 1 0 5.828248 1.360824 6.841868 27 1 0 6.079506 1.824011 4.410424 28 1 0 4.094557 2.004094 2.971455 29 6 0 1.184551 -0.748715 -0.839987 30 1 0 0.888050 -1.780284 -1.075537 31 1 0 1.425477 -0.268190 -1.797958 32 1 0 2.101224 -0.791957 -0.244899 33 1 0 -0.836669 0.113274 -0.721882 34 1 0 -0.816495 0.982156 1.440033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340057 0.000000 3 C 2.557045 1.519178 0.000000 4 H 2.793695 2.143275 1.101592 0.000000 5 C 3.288413 2.539306 1.545826 2.168227 0.000000 6 H 3.088917 2.801746 2.195057 2.525049 1.096339 7 H 4.282388 3.495336 2.197323 2.520178 1.096243 8 H 3.638963 2.805297 2.193113 3.087932 1.096504 9 Si 4.127258 2.848508 1.918621 2.425494 2.882155 10 C 4.903924 3.581097 3.135246 4.021820 3.583765 11 H 5.906900 4.579272 4.091939 4.866226 4.581126 12 H 4.547680 3.311369 3.358670 4.317684 3.933579 13 H 5.181679 3.920405 3.355692 4.315810 3.302409 14 C 4.519813 3.454921 3.105250 3.204853 4.484814 15 H 5.570806 4.462368 4.066897 4.212936 5.329359 16 H 4.650531 3.785714 3.335895 3.057157 4.759219 17 H 4.079834 3.138746 3.299635 3.514519 4.753773 18 C 5.607221 4.447866 3.100763 3.181674 3.503245 19 C 5.979613 5.015358 3.627540 3.253753 4.101248 20 C 7.271887 6.349775 4.910455 4.498891 5.133353 21 C 8.131794 7.104414 5.634848 5.444424 5.613462 22 C 7.879369 6.732244 5.322608 5.410890 5.201113 23 C 6.700624 5.487930 4.164796 4.424490 4.183489 24 H 6.804365 5.531686 4.370535 4.870367 4.290234 25 H 8.747684 7.573307 6.198906 6.384536 5.934706 26 H 9.149025 8.155767 6.671701 6.434022 6.569534 27 H 7.753910 6.960102 5.560008 4.965518 5.829117 28 H 5.468535 4.658313 3.405576 2.757259 4.146641 29 C 1.503220 2.547702 3.159069 2.944761 3.607423 30 H 2.156312 3.248409 3.864000 3.785513 3.923882 31 H 2.155047 3.275290 3.966625 3.578547 4.618795 32 H 2.171795 2.733661 2.771706 2.289943 3.122288 33 H 1.091007 2.084256 3.515093 3.836903 4.222498 34 H 2.069200 1.091725 2.234445 3.035314 3.180240 6 7 8 9 10 6 H 0.000000 7 H 1.774814 0.000000 8 H 1.763502 1.771994 0.000000 9 Si 3.863563 3.033328 3.133616 0.000000 10 C 4.608105 3.846958 3.200366 1.895219 0.000000 11 H 5.636898 4.695527 4.223753 2.509808 1.096482 12 H 4.828187 4.451782 3.451181 2.504640 1.096504 13 H 4.311004 3.475191 2.684172 2.522940 1.096059 14 C 5.292611 4.745352 4.831351 1.894938 3.095377 15 H 6.220691 5.479186 5.576713 2.507052 3.285104 16 H 5.445728 4.938046 5.317428 2.513464 4.056721 17 H 5.458845 5.235090 5.004459 2.509979 3.337806 18 C 4.469147 3.004307 3.922622 1.895817 3.100258 19 C 4.859219 3.498339 4.794444 2.879204 4.420825 20 C 5.822216 4.327586 5.809490 4.193527 5.542791 21 C 6.384225 4.699901 6.091414 4.726930 5.669647 22 C 6.101703 4.346736 5.441997 4.209958 4.724325 23 C 5.187621 3.520201 4.341703 2.901749 3.341354 24 H 5.345018 3.772167 4.169682 3.031839 2.804076 25 H 6.835620 5.067421 6.030267 5.057347 5.248722 26 H 7.280151 5.600528 7.050203 5.813992 6.712382 27 H 6.386870 5.038607 6.613765 5.033327 6.521786 28 H 4.760684 3.737143 4.981575 2.993302 4.784668 29 C 3.037388 4.430642 4.234700 4.954780 6.025716 30 H 3.118421 4.761559 4.421262 5.740344 6.629618 31 H 4.096107 5.387831 5.283795 5.613944 6.793833 32 H 2.557103 3.741223 3.968281 4.578747 5.864100 33 H 4.016218 5.264488 4.383530 4.885582 5.407340 34 H 3.610917 4.118676 3.108938 2.899473 3.105106 11 12 13 14 15 11 H 0.000000 12 H 1.765544 0.000000 13 H 1.770486 1.766564 0.000000 14 C 3.315951 3.294465 4.062395 0.000000 15 H 3.131409 3.559560 4.307796 1.096327 0.000000 16 H 4.313524 4.316842 4.936386 1.096557 1.768220 17 H 3.661057 3.165062 4.340896 1.096348 1.772918 18 C 3.311435 4.055677 3.344277 3.090094 3.327516 19 C 4.645922 5.291149 4.705524 3.567783 3.866207 20 C 5.639574 6.498753 5.697469 4.870969 5.011924 21 C 5.616052 6.722300 5.653523 5.636339 5.621735 22 C 4.582584 5.815334 4.592271 5.357808 5.274718 23 C 3.289031 4.427285 3.287015 4.205223 4.199871 24 H 2.632515 3.891568 2.579872 4.441212 4.369527 25 H 4.991602 6.342293 4.982321 6.254049 6.084099 26 H 6.610488 7.777138 6.648310 6.675214 6.614027 27 H 6.646840 7.431865 6.715729 5.499018 5.674454 28 H 5.122604 5.495649 5.195754 3.291285 3.776039 29 C 7.034986 5.845749 6.211101 5.394512 6.487985 30 H 7.686618 6.418661 6.665245 6.369024 7.453197 31 H 7.750340 6.567827 7.097177 5.723144 6.809641 32 H 6.843015 5.885928 6.007945 5.163314 6.245819 33 H 6.377484 4.845966 5.723628 5.083795 6.077410 34 H 4.051478 2.546574 3.553655 3.357899 4.222220 16 17 18 19 20 16 H 0.000000 17 H 1.767544 0.000000 18 C 3.283101 4.050465 0.000000 19 C 3.303256 4.580474 1.408613 0.000000 20 C 4.555412 5.918295 2.447759 1.395064 0.000000 21 C 5.538222 6.694334 2.831261 2.417170 1.396611 22 C 5.535138 6.358329 2.446608 2.782421 2.412791 23 C 4.555704 5.133437 1.406578 2.403149 2.784297 24 H 5.016295 5.235757 2.163763 3.396980 3.871711 25 H 6.520914 7.223478 3.426290 3.869728 3.400137 26 H 6.524483 7.744694 3.918341 3.403505 2.158377 27 H 4.990174 6.523268 3.427987 2.154962 1.087311 28 H 2.739332 4.215741 2.167135 1.088906 2.140761 29 C 5.258603 5.128550 6.081771 6.157590 7.315929 30 H 6.300406 6.093145 6.822252 6.951117 8.048062 31 H 5.444165 5.377096 6.746984 6.683771 7.834715 32 H 4.918780 5.122231 5.409888 5.333754 6.403816 33 H 5.295213 4.437577 6.511295 6.959086 8.281908 34 H 3.953341 2.838752 4.713347 5.493792 6.853320 21 22 23 24 25 21 C 0.000000 22 C 1.395046 0.000000 23 C 2.418426 1.396922 0.000000 24 H 3.394466 2.142746 1.087611 0.000000 25 H 2.156036 1.087323 2.155791 2.460303 0.000000 26 H 1.087080 2.157438 3.405039 4.290485 2.487020 27 H 2.157457 3.399890 3.871592 4.959022 4.301174 28 H 3.394107 3.871109 3.398154 4.310659 4.958432 29 C 8.283635 8.242475 7.228311 7.501570 9.156163 30 H 8.938182 8.853505 7.864300 8.076990 9.710585 31 H 8.911293 8.974368 7.982903 8.318979 9.935872 32 H 7.396954 7.463988 6.562862 6.953751 8.399009 33 H 9.123790 8.806477 7.571558 7.582439 9.647298 34 H 7.495083 6.961452 5.625767 5.489930 7.729298 26 27 28 29 30 26 H 0.000000 27 H 2.487889 0.000000 28 H 4.289473 2.458269 0.000000 29 C 9.220899 7.625374 5.529302 0.000000 30 H 9.846696 8.368867 6.401667 1.098877 0.000000 31 H 9.832836 8.036249 5.918999 1.098480 1.759871 32 H 8.291408 6.658982 4.704913 1.093750 1.771593 33 H 10.158140 8.780698 6.444604 2.200524 2.585593 34 H 8.571804 7.555579 5.244811 3.492648 4.106659 31 32 33 34 31 H 0.000000 32 H 1.772839 0.000000 33 H 2.533921 3.110977 0.000000 34 H 4.132117 3.807829 2.330073 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0188518 0.3297218 0.3024486 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6567547914 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000043 -0.000017 -0.000009 Rot= 1.000000 -0.000007 -0.000008 -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) = -796.937233840 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 0.001571765 0.003166494 -0.001376390 2 6 -0.002313738 -0.005728488 0.001909350 3 6 0.000441774 0.006365492 0.000247870 4 1 0.000307868 -0.003808269 -0.000798606 5 6 -0.000001491 0.000007637 0.000000648 6 1 0.000001090 -0.000003323 0.000000676 7 1 0.000000052 -0.000002328 0.000000627 8 1 -0.000001370 -0.000001270 -0.000000498 9 14 -0.000001361 0.000007734 0.000011716 10 6 -0.000002177 0.000007241 -0.000000569 11 1 -0.000003415 0.000001049 -0.000004460 12 1 -0.000000301 -0.000007374 -0.000002002 13 1 0.000002814 0.000001412 0.000003162 14 6 0.000007514 0.000001708 0.000002112 15 1 0.000003918 -0.000000240 -0.000001654 16 1 -0.000003605 -0.000001217 -0.000006016 17 1 -0.000003360 -0.000002039 0.000000963 18 6 0.000002425 -0.000002790 -0.000006471 19 6 -0.000002443 -0.000000986 0.000003588 20 6 -0.000000186 0.000001275 0.000002732 21 6 0.000000600 0.000000870 -0.000000672 22 6 -0.000002625 0.000001490 0.000000088 23 6 -0.000003613 0.000003372 0.000003496 24 1 -0.000000310 0.000000181 -0.000000056 25 1 -0.000001649 0.000001838 0.000000536 26 1 -0.000001405 0.000002006 0.000001237 27 1 -0.000000438 0.000000560 0.000000935 28 1 0.000000914 -0.000000940 -0.000000110 29 6 0.000003060 -0.000004058 -0.000000606 30 1 0.000002222 -0.000002319 0.000000212 31 1 -0.000000141 -0.000000875 0.000002641 32 1 0.000000186 0.000000114 0.000002188 33 1 0.000000919 -0.000002658 0.000001775 34 1 -0.000003493 -0.000001299 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.006365492 RMS 0.001048895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042896 RMS 0.000364838 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= -6.16D-08 DEPred=-4.21D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.45D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00096 0.00151 0.00172 0.00213 0.00262 Eigenvalues --- 0.00472 0.01205 0.01494 0.01916 0.02013 Eigenvalues --- 0.02077 0.02108 0.02140 0.02143 0.02151 Eigenvalues --- 0.02161 0.02462 0.02829 0.03273 0.03345 Eigenvalues --- 0.03777 0.04038 0.04472 0.04930 0.05269 Eigenvalues --- 0.05423 0.05494 0.05646 0.05759 0.05834 Eigenvalues --- 0.07124 0.07269 0.09080 0.11901 0.12632 Eigenvalues --- 0.13906 0.14286 0.15642 0.15812 0.15964 Eigenvalues --- 0.15985 0.15993 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16054 0.16069 0.16166 0.16183 Eigenvalues --- 0.16283 0.16311 0.16611 0.16797 0.17362 Eigenvalues --- 0.18685 0.19747 0.19968 0.20040 0.20995 Eigenvalues --- 0.21997 0.22024 0.23421 0.23782 0.24729 Eigenvalues --- 0.28548 0.31971 0.32699 0.33807 0.33865 Eigenvalues --- 0.33907 0.34009 0.34076 0.34091 0.34098 Eigenvalues --- 0.34105 0.34147 0.34231 0.34472 0.34584 Eigenvalues --- 0.34639 0.34734 0.34882 0.34998 0.35095 Eigenvalues --- 0.35124 0.35128 0.35153 0.41345 0.41448 Eigenvalues --- 0.44789 0.45535 0.46274 0.46344 0.58919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.45796947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80255 -0.82434 0.02179 Iteration 1 RMS(Cart)= 0.00092427 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53234 0.00000 -0.00001 0.00001 0.00000 2.53234 R2 2.84068 0.00000 0.00003 -0.00002 0.00001 2.84068 R3 2.06170 0.00000 -0.00001 0.00000 -0.00001 2.06170 R4 2.87083 -0.00001 -0.00004 -0.00004 -0.00008 2.87075 R5 2.06306 0.00000 0.00002 0.00000 0.00003 2.06309 R6 2.08171 0.00000 0.00002 -0.00001 0.00001 2.08172 R7 2.92119 0.00000 -0.00001 0.00002 0.00001 2.92120 R8 3.62567 0.00001 -0.00001 0.00004 0.00002 3.62569 R9 2.07178 0.00000 -0.00001 0.00001 0.00000 2.07178 R10 2.07160 0.00000 0.00001 0.00001 0.00001 2.07161 R11 2.07209 0.00000 0.00001 -0.00001 0.00000 2.07209 R12 3.58144 0.00000 -0.00002 0.00002 0.00000 3.58144 R13 3.58091 0.00000 0.00002 -0.00001 0.00001 3.58093 R14 3.58257 0.00000 -0.00001 0.00001 0.00000 3.58257 R15 2.07205 0.00000 -0.00001 0.00000 -0.00001 2.07204 R16 2.07209 0.00000 0.00000 0.00000 0.00000 2.07210 R17 2.07125 0.00000 0.00001 0.00000 0.00001 2.07126 R18 2.07176 0.00000 0.00001 0.00000 0.00001 2.07177 R19 2.07219 0.00000 -0.00001 0.00000 -0.00001 2.07218 R20 2.07180 0.00000 -0.00001 0.00000 0.00000 2.07179 R21 2.66189 0.00000 -0.00001 0.00000 0.00000 2.66189 R22 2.65805 0.00000 0.00000 0.00001 0.00000 2.65805 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05773 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07658 0.00000 -0.00001 0.00001 -0.00001 2.07657 R33 2.07583 0.00000 0.00000 0.00000 0.00000 2.07582 R34 2.06689 0.00000 0.00003 -0.00001 0.00002 2.06690 A1 2.21992 0.00000 -0.00004 0.00000 -0.00004 2.21988 A2 2.05381 0.00000 -0.00004 0.00001 -0.00003 2.05379 A3 2.00919 0.00000 0.00007 -0.00001 0.00007 2.00926 A4 2.21181 0.00006 0.00010 0.00004 0.00014 2.21195 A5 2.02889 0.00012 -0.00003 -0.00003 -0.00005 2.02884 A6 2.03766 -0.00005 -0.00005 -0.00003 -0.00009 2.03758 A7 1.89689 0.00003 0.00006 0.00002 0.00009 1.89698 A8 1.95274 -0.00034 -0.00003 -0.00001 -0.00004 1.95269 A9 1.94392 0.00039 0.00003 0.00004 0.00007 1.94399 A10 1.89909 -0.00103 -0.00006 0.00002 -0.00004 1.89905 A11 1.80681 0.00105 0.00006 -0.00005 0.00001 1.80682 A12 1.95733 -0.00004 -0.00006 -0.00002 -0.00007 1.95726 A13 1.94113 0.00000 0.00000 0.00001 0.00001 1.94113 A14 1.94438 0.00000 -0.00003 0.00005 0.00003 1.94441 A15 1.93826 0.00000 0.00002 -0.00004 -0.00002 1.93824 A16 1.88647 0.00000 -0.00003 -0.00002 -0.00005 1.88642 A17 1.86868 0.00000 0.00002 -0.00001 0.00001 1.86869 A18 1.88189 0.00000 0.00001 0.00001 0.00002 1.88191 A19 1.93005 0.00000 -0.00003 0.00000 -0.00003 1.93002 A20 1.90290 -0.00001 0.00003 0.00000 0.00003 1.90293 A21 1.89821 0.00000 0.00004 -0.00002 0.00002 1.89823 A22 1.91130 0.00000 0.00000 0.00001 0.00001 1.91131 A23 1.91511 0.00000 0.00001 0.00000 0.00000 1.91511 A24 1.90603 0.00000 -0.00005 0.00001 -0.00004 1.90599 A25 1.94133 0.00000 0.00006 0.00003 0.00009 1.94142 A26 1.93463 0.00000 -0.00004 0.00001 -0.00003 1.93461 A27 1.95885 0.00000 -0.00003 -0.00003 -0.00006 1.95879 A28 1.87164 0.00000 0.00002 0.00001 0.00003 1.87167 A29 1.87982 0.00000 0.00000 0.00000 0.00000 1.87982 A30 1.87374 0.00000 -0.00001 -0.00002 -0.00003 1.87371 A31 1.93824 0.00000 -0.00009 0.00000 -0.00009 1.93815 A32 1.94634 0.00000 0.00004 0.00002 0.00006 1.94640 A33 1.94201 -0.00001 0.00003 -0.00002 0.00000 1.94202 A34 1.87589 0.00000 -0.00002 0.00001 -0.00001 1.87588 A35 1.88341 0.00000 -0.00002 0.00001 -0.00001 1.88341 A36 1.87482 0.00000 0.00006 -0.00001 0.00004 1.87486 A37 2.10329 0.00001 -0.00001 0.00003 0.00002 2.10331 A38 2.13404 -0.00001 0.00000 -0.00002 -0.00002 2.13401 A39 2.04585 0.00000 0.00001 0.00000 0.00000 2.04586 A40 2.12285 0.00000 -0.00001 0.00000 0.00000 2.12284 A41 2.09166 0.00000 0.00000 0.00000 0.00001 2.09166 A42 2.06868 0.00000 0.00001 -0.00001 0.00000 2.06868 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 -0.00001 0.00000 0.00000 2.09512 A50 2.09561 0.00000 0.00001 0.00000 0.00000 2.09562 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09089 0.00000 -0.00001 0.00000 -0.00001 2.09088 A54 2.07090 0.00000 0.00001 0.00000 0.00001 2.07091 A55 1.93684 0.00000 0.00003 0.00000 0.00003 1.93687 A56 1.93549 0.00000 0.00004 -0.00003 0.00002 1.93551 A57 1.96427 0.00000 -0.00006 0.00000 -0.00006 1.96421 A58 1.85761 0.00000 0.00001 0.00001 0.00002 1.85762 A59 1.88142 0.00000 -0.00002 0.00002 0.00000 1.88141 A60 1.88385 0.00000 -0.00001 0.00001 0.00000 1.88385 D1 -0.08815 0.00076 0.00009 -0.00014 -0.00005 -0.08820 D2 -3.12032 -0.00077 -0.00010 0.00003 -0.00007 -3.12039 D3 3.07939 0.00076 0.00012 -0.00015 -0.00003 3.07935 D4 0.04721 -0.00077 -0.00008 0.00002 -0.00005 0.04716 D5 2.06243 0.00000 0.00038 -0.00012 0.00026 2.06270 D6 -2.15994 0.00000 0.00044 -0.00013 0.00031 -2.15963 D7 -0.04767 0.00000 0.00042 -0.00014 0.00028 -0.04739 D8 -1.10453 0.00000 0.00035 -0.00011 0.00024 -1.10429 D9 0.95627 0.00000 0.00042 -0.00012 0.00029 0.95657 D10 3.06854 0.00000 0.00040 -0.00013 0.00027 3.06881 D11 0.78539 -0.00304 0.00000 0.00000 0.00000 0.78540 D12 -1.31204 -0.00157 0.00006 -0.00003 0.00003 -1.31202 D13 2.76493 -0.00156 0.00013 -0.00003 0.00010 2.76504 D14 -2.46610 -0.00150 0.00019 -0.00018 0.00002 -2.46608 D15 1.71965 -0.00003 0.00025 -0.00020 0.00005 1.71969 D16 -0.48656 -0.00001 0.00032 -0.00020 0.00012 -0.48644 D17 1.03288 -0.00036 0.00047 -0.00017 0.00029 1.03317 D18 3.13874 -0.00036 0.00041 -0.00016 0.00025 3.13899 D19 -1.04636 -0.00036 0.00042 -0.00014 0.00029 -1.04608 D20 -1.06328 0.00050 0.00045 -0.00020 0.00024 -1.06303 D21 1.04258 0.00050 0.00039 -0.00019 0.00020 1.04279 D22 3.14067 0.00050 0.00041 -0.00017 0.00024 3.14091 D23 -3.05142 -0.00014 0.00044 -0.00015 0.00030 -3.05112 D24 -0.94556 -0.00014 0.00039 -0.00013 0.00026 -0.94530 D25 1.15253 -0.00014 0.00040 -0.00011 0.00029 1.15282 D26 1.12236 -0.00033 0.00051 0.00020 0.00071 1.12307 D27 -0.97999 -0.00033 0.00051 0.00019 0.00069 -0.97930 D28 -3.05676 -0.00033 0.00052 0.00018 0.00071 -3.05606 D29 -3.12553 0.00047 0.00063 0.00022 0.00085 -3.12468 D30 1.05530 0.00047 0.00063 0.00020 0.00083 1.05614 D31 -1.02147 0.00047 0.00065 0.00020 0.00085 -1.02062 D32 -1.08133 -0.00014 0.00057 0.00020 0.00077 -1.08056 D33 3.09951 -0.00015 0.00056 0.00019 0.00075 3.10026 D34 1.02274 -0.00015 0.00058 0.00019 0.00077 1.02350 D35 3.12923 0.00000 0.00054 0.00059 0.00113 3.13036 D36 -1.07325 0.00001 0.00058 0.00063 0.00121 -1.07203 D37 1.02176 0.00000 0.00052 0.00060 0.00112 1.02288 D38 -1.05663 0.00000 0.00057 0.00060 0.00116 -1.05547 D39 1.02408 0.00000 0.00060 0.00064 0.00124 1.02532 D40 3.11908 0.00000 0.00054 0.00060 0.00115 3.12023 D41 1.03528 0.00000 0.00050 0.00062 0.00112 1.03640 D42 3.11599 0.00001 0.00054 0.00066 0.00120 3.11719 D43 -1.07219 0.00000 0.00048 0.00062 0.00110 -1.07109 D44 3.11142 0.00000 0.00022 0.00043 0.00065 3.11207 D45 -1.07998 0.00000 0.00017 0.00045 0.00062 -1.07936 D46 1.01301 0.00000 0.00029 0.00043 0.00072 1.01372 D47 0.99758 0.00000 0.00024 0.00042 0.00066 0.99824 D48 3.08937 0.00000 0.00018 0.00045 0.00063 3.09000 D49 -1.10083 0.00000 0.00030 0.00042 0.00073 -1.10010 D50 -1.09988 0.00000 0.00026 0.00041 0.00067 -1.09920 D51 0.99191 0.00000 0.00021 0.00044 0.00065 0.99255 D52 3.08490 0.00000 0.00033 0.00042 0.00074 3.08564 D53 1.09139 0.00000 -0.00052 -0.00033 -0.00085 1.09053 D54 -2.04625 0.00000 -0.00070 -0.00036 -0.00106 -2.04731 D55 -3.07854 0.00000 -0.00053 -0.00035 -0.00087 -3.07942 D56 0.06701 0.00000 -0.00071 -0.00037 -0.00108 0.06593 D57 -0.98342 0.00000 -0.00055 -0.00033 -0.00088 -0.98431 D58 2.16213 0.00000 -0.00074 -0.00035 -0.00109 2.16103 D59 -3.13694 0.00000 -0.00014 -0.00012 -0.00026 -3.13720 D60 0.00642 0.00000 -0.00025 -0.00004 -0.00029 0.00613 D61 0.00089 0.00000 0.00003 -0.00010 -0.00006 0.00082 D62 -3.13894 0.00000 -0.00007 -0.00002 -0.00009 -3.13902 D63 3.13813 0.00000 0.00016 0.00010 0.00026 3.13839 D64 -0.00479 0.00000 0.00021 0.00008 0.00030 -0.00450 D65 0.00037 0.00000 -0.00002 0.00008 0.00006 0.00043 D66 3.14063 0.00000 0.00004 0.00006 0.00009 3.14073 D67 -0.00125 0.00000 -0.00005 0.00008 0.00003 -0.00122 D68 -3.14137 0.00000 -0.00005 0.00006 0.00001 -3.14136 D69 3.13860 0.00000 0.00005 0.00000 0.00005 3.13865 D70 -0.00152 0.00000 0.00005 -0.00002 0.00003 -0.00149 D71 0.00032 0.00000 0.00005 -0.00004 0.00002 0.00034 D72 -3.14068 0.00000 0.00003 -0.00002 0.00001 -3.14068 D73 3.14045 0.00000 0.00005 -0.00002 0.00004 3.14048 D74 -0.00056 0.00000 0.00004 0.00000 0.00003 -0.00053 D75 0.00091 0.00000 -0.00004 0.00002 -0.00002 0.00089 D76 -3.14087 0.00000 -0.00002 0.00000 -0.00002 -3.14090 D77 -3.14127 0.00000 -0.00002 0.00000 -0.00002 -3.14128 D78 0.00013 0.00000 0.00000 -0.00001 -0.00002 0.00012 D79 -0.00127 0.00000 0.00002 -0.00004 -0.00002 -0.00129 D80 -3.14155 0.00000 -0.00003 -0.00002 -0.00005 3.14159 D81 3.14051 0.00000 0.00001 -0.00002 -0.00001 3.14050 D82 0.00024 0.00000 -0.00005 0.00000 -0.00005 0.00019 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-3.160701D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075715 -0.016654 -0.137735 2 6 0 0.103115 0.503478 1.096955 3 6 0 1.227913 0.379333 2.110460 4 1 0 2.185949 0.563669 1.598888 5 6 0 1.269595 -1.024762 2.755731 6 1 0 1.409346 -1.805366 1.998705 7 1 0 2.085324 -1.106587 3.483504 8 1 0 0.330933 -1.246599 3.277284 9 14 0 1.144150 1.776213 3.423039 10 6 0 -0.439141 1.627611 4.454034 11 1 0 -0.492462 2.414628 5.215625 12 1 0 -1.328296 1.727931 3.820263 13 1 0 -0.510692 0.661753 4.967212 14 6 0 1.170808 3.453911 2.542449 15 1 0 1.093988 4.277525 3.261963 16 1 0 2.099156 3.596458 1.976519 17 1 0 0.337987 3.545180 1.835305 18 6 0 2.659462 1.641535 4.554323 19 6 0 3.958223 1.797247 4.031679 20 6 0 5.089636 1.697676 4.841736 21 6 0 4.949368 1.439062 6.207006 22 6 0 3.674509 1.281508 6.751129 23 6 0 2.547311 1.381415 5.932086 24 1 0 1.564325 1.254716 6.379948 25 1 0 3.556464 1.080594 7.813188 26 1 0 5.828559 1.361610 6.841646 27 1 0 6.079598 1.822820 4.409809 28 1 0 4.094501 2.002246 2.970960 29 6 0 1.185024 -0.748531 -0.840213 30 1 0 0.888159 -1.779889 -1.076205 31 1 0 1.426637 -0.267825 -1.797919 32 1 0 2.101396 -0.792377 -0.244689 33 1 0 -0.835943 0.114230 -0.722575 34 1 0 -0.816031 0.982887 1.439350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340055 0.000000 3 C 2.557098 1.519137 0.000000 4 H 2.793872 2.143305 1.101598 0.000000 5 C 3.288431 2.539238 1.545831 2.168203 0.000000 6 H 3.089084 2.801812 2.195066 2.524934 1.096340 7 H 4.282506 3.495293 2.197353 2.520249 1.096249 8 H 3.638717 2.805086 2.193105 3.087907 1.096502 9 Si 4.127352 2.848557 1.918633 2.425517 2.882100 10 C 4.904389 3.581577 3.135221 4.021807 3.583169 11 H 5.906981 4.579372 4.091964 4.866284 4.580975 12 H 4.547590 3.311288 3.358028 4.317399 3.931868 13 H 5.183107 3.921824 3.356121 4.315913 3.302182 14 C 4.519672 3.454631 3.105303 3.205358 4.484837 15 H 5.570889 4.462345 4.066915 4.213185 5.329293 16 H 4.649619 3.784751 3.335700 3.057441 4.759308 17 H 4.080237 3.138834 3.300040 3.515716 4.753887 18 C 5.607206 4.447863 3.100799 3.181291 3.503685 19 C 5.978973 5.014808 3.627141 3.252867 4.101280 20 C 7.271415 6.349401 4.910275 4.498159 5.133790 21 C 8.131872 7.104513 5.635063 5.444038 5.614486 22 C 7.879911 6.732746 5.323116 5.410794 5.202470 23 C 6.701202 5.488475 4.165310 4.424465 4.184672 24 H 6.805331 5.532586 4.371269 4.870575 4.291600 25 H 8.748529 7.574066 6.199599 6.384595 5.936343 26 H 9.149130 8.155892 6.671951 6.433648 6.570664 27 H 7.753092 6.959455 5.559632 4.964599 5.829307 28 H 5.467228 4.657184 3.404649 2.755841 4.145985 29 C 1.503225 2.547680 3.159175 2.944984 3.607529 30 H 2.156337 3.248489 3.864260 3.785848 3.924212 31 H 2.155061 3.275196 3.966576 3.578579 4.618802 32 H 2.171766 2.733564 2.771750 2.290149 3.122245 33 H 1.091003 2.084234 3.515091 3.837058 4.222464 34 H 2.069176 1.091740 2.234362 3.035305 3.180149 6 7 8 9 10 6 H 0.000000 7 H 1.774787 0.000000 8 H 1.763508 1.772010 0.000000 9 Si 3.863517 3.033150 3.133682 0.000000 10 C 4.607698 3.845867 3.199819 1.895217 0.000000 11 H 5.636825 4.695123 4.223711 2.509869 1.096476 12 H 4.826691 4.449797 3.449014 2.504617 1.096506 13 H 4.311062 3.473862 2.684399 2.522894 1.096062 14 C 5.292689 4.745531 4.831167 1.894946 3.095394 15 H 6.220678 5.479095 5.576597 2.506995 3.285356 16 H 5.445735 4.938605 5.317312 2.513513 4.056771 17 H 5.459198 5.235329 5.004048 2.509988 3.337475 18 C 4.469352 3.004740 3.923544 1.895815 3.100258 19 C 4.858866 3.498642 4.794929 2.879217 4.420857 20 C 5.822256 4.328345 5.810467 4.193534 5.542797 21 C 6.384972 4.701121 6.093110 4.726926 5.669611 22 C 6.102892 4.348089 5.444118 4.209944 4.724251 23 C 5.188643 3.521241 4.343589 2.901731 3.341279 24 H 5.346345 3.773139 4.171853 3.031801 2.803938 25 H 6.837185 5.068943 6.032770 5.057327 5.248619 26 H 7.281021 5.601867 7.052044 5.813988 6.712340 27 H 6.386581 5.039215 6.614461 5.033342 6.521811 28 H 4.759543 3.736888 4.981293 2.993332 4.784743 29 C 3.037544 4.430945 4.234540 4.954928 6.026028 30 H 3.118871 4.762088 4.421286 5.740609 6.629957 31 H 4.096179 5.388025 5.283583 5.613936 6.794168 32 H 2.556931 3.741444 3.968016 4.578886 5.864185 33 H 4.016408 5.264532 4.383187 4.885598 5.407869 34 H 3.611029 4.118534 3.108719 2.899430 3.105806 11 12 13 14 15 11 H 0.000000 12 H 1.765561 0.000000 13 H 1.770483 1.766551 0.000000 14 C 3.315486 3.295047 4.062396 0.000000 15 H 3.131135 3.560841 4.307746 1.096331 0.000000 16 H 4.313353 4.317200 4.936400 1.096552 1.768214 17 H 3.659830 3.165273 4.340881 1.096345 1.772913 18 C 3.312042 4.055678 3.343700 3.090055 3.327063 19 C 4.646664 5.291199 4.704867 3.568196 3.866275 20 C 5.640358 6.498782 5.696715 4.871170 5.011637 21 C 5.616767 6.722280 5.652747 5.636143 5.620863 22 C 4.583163 5.815266 4.591553 5.357316 5.273470 23 C 3.289539 4.427211 3.286378 4.204716 4.198709 24 H 2.632758 3.891422 2.579364 4.440463 4.368114 25 H 4.992072 6.342190 4.981643 6.253373 6.082582 26 H 6.611210 7.777114 6.647511 6.674987 6.613081 27 H 6.647672 7.431921 6.714961 5.499428 5.674454 28 H 5.123359 5.495752 5.195166 3.292254 3.776858 29 C 7.035106 5.845484 6.212129 5.394731 6.488249 30 H 7.686821 6.418168 6.666430 6.369240 7.453478 31 H 7.750374 6.567851 7.098194 5.723247 6.809792 32 H 6.843099 5.885454 6.008445 5.163825 6.246229 33 H 6.377462 4.846010 5.725316 5.083394 6.077352 34 H 4.051522 2.546812 3.555582 3.357129 4.221934 16 17 18 19 20 16 H 0.000000 17 H 1.767565 0.000000 18 C 3.283404 4.050453 0.000000 19 C 3.304084 4.580986 1.408610 0.000000 20 C 4.556074 5.918620 2.447754 1.395064 0.000000 21 C 5.538509 6.694201 2.831258 2.417170 1.396609 22 C 5.535127 6.357823 2.446608 2.782425 2.412791 23 C 4.555630 5.132894 1.406580 2.403151 2.784295 24 H 5.015973 5.234874 2.163761 3.396978 3.871709 25 H 6.520738 7.222732 3.426291 3.869731 3.400138 26 H 6.524756 7.744533 3.918338 3.403505 2.158375 27 H 4.991053 6.523855 3.427984 2.154963 1.087311 28 H 2.740771 4.216842 2.167138 1.088907 2.140761 29 C 5.258188 5.129505 6.081727 6.156861 7.315358 30 H 6.300059 6.093926 6.822500 6.950660 8.047850 31 H 5.443468 5.378148 6.746591 6.682638 7.833631 32 H 4.918906 5.123512 5.409795 5.333036 6.403254 33 H 5.293942 4.437598 6.511235 6.958412 8.281386 34 H 3.951913 2.837936 4.713377 5.493346 6.853032 21 22 23 24 25 21 C 0.000000 22 C 1.395048 0.000000 23 C 2.418425 1.396921 0.000000 24 H 3.394467 2.142748 1.087610 0.000000 25 H 2.156039 1.087323 2.155790 2.460308 0.000000 26 H 1.087080 2.157439 3.405037 4.290488 2.487023 27 H 2.157454 3.399890 3.871591 4.959020 4.301174 28 H 3.394107 3.871115 3.398160 4.310660 4.958437 29 C 8.283667 8.243001 7.228867 7.502505 9.157007 30 H 8.938693 8.854550 7.865289 8.078381 9.712030 31 H 8.910775 8.974384 7.983036 8.319530 9.936185 32 H 7.396934 7.464392 6.563288 6.954484 8.399680 33 H 9.123820 8.806984 7.572098 7.583391 9.648127 34 H 7.495229 6.961976 5.626327 5.490855 7.730075 26 27 28 29 30 26 H 0.000000 27 H 2.487883 0.000000 28 H 4.289473 2.458269 0.000000 29 C 9.220958 7.624397 5.527827 0.000000 30 H 9.847280 8.368208 6.400369 1.098873 0.000000 31 H 9.832296 8.034720 5.917172 1.098478 1.759877 32 H 8.291414 6.658055 4.703486 1.093759 1.771593 33 H 10.158198 8.779827 6.443298 2.200570 2.585589 34 H 8.571977 7.555052 5.243877 3.492626 4.106728 31 32 33 34 31 H 0.000000 32 H 1.772844 0.000000 33 H 2.534088 3.110992 0.000000 34 H 4.132039 3.807745 2.329996 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0188534 0.3297228 0.3024273 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6509783364 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000058 0.000010 -0.000025 Rot= 1.000000 -0.000007 -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) = -796.937233886 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 0.001584999 0.003160814 -0.001370784 2 6 -0.002347911 -0.005707765 0.001908334 3 6 0.000467238 0.006354857 0.000260488 4 1 0.000301690 -0.003804629 -0.000801686 5 6 0.000003113 0.000002929 0.000002916 6 1 -0.000001845 -0.000002901 -0.000000789 7 1 -0.000001771 0.000000171 0.000000638 8 1 0.000000020 -0.000002103 0.000000798 9 14 0.000001189 0.000007969 0.000002088 10 6 -0.000003202 -0.000001142 -0.000004506 11 1 -0.000002149 0.000003796 -0.000003486 12 1 -0.000000863 -0.000003712 -0.000000076 13 1 0.000001668 0.000002811 0.000002181 14 6 0.000001287 0.000002761 0.000011824 15 1 0.000003203 0.000000363 -0.000004412 16 1 -0.000001808 -0.000004188 -0.000007194 17 1 -0.000001849 -0.000001084 -0.000002279 18 6 -0.000000294 -0.000005395 -0.000003344 19 6 -0.000001449 -0.000000466 0.000002541 20 6 0.000000692 -0.000000160 0.000000958 21 6 -0.000000704 0.000001241 0.000001716 22 6 -0.000001337 0.000000798 -0.000000745 23 6 -0.000002434 0.000002338 0.000001229 24 1 -0.000000403 0.000002516 0.000000679 25 1 -0.000001433 0.000001346 0.000000683 26 1 -0.000001337 0.000001679 0.000001109 27 1 -0.000000778 0.000000640 0.000000730 28 1 0.000000586 0.000001522 0.000000257 29 6 0.000006306 -0.000001692 0.000007409 30 1 0.000000029 -0.000003124 -0.000000123 31 1 -0.000000748 -0.000000814 0.000001040 32 1 -0.000001951 -0.000000020 -0.000002964 33 1 0.000002480 -0.000003444 -0.000002736 34 1 -0.000000234 -0.000005912 -0.000002492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354857 RMS 0.001047851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003041128 RMS 0.000364619 Search for a local minimum. Step number 5 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 5 DE= -4.61D-08 DEPred=-3.16D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.38D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00093 0.00125 0.00172 0.00190 0.00264 Eigenvalues --- 0.00401 0.01068 0.01514 0.01913 0.02039 Eigenvalues --- 0.02081 0.02111 0.02141 0.02143 0.02151 Eigenvalues --- 0.02165 0.02480 0.02837 0.03229 0.03288 Eigenvalues --- 0.03748 0.04050 0.04555 0.04933 0.05311 Eigenvalues --- 0.05427 0.05488 0.05650 0.05802 0.05841 Eigenvalues --- 0.07127 0.07315 0.09016 0.11900 0.12689 Eigenvalues --- 0.14066 0.14338 0.15746 0.15889 0.15961 Eigenvalues --- 0.15993 0.15997 0.16000 0.16001 0.16004 Eigenvalues --- 0.16030 0.16069 0.16080 0.16171 0.16212 Eigenvalues --- 0.16290 0.16352 0.16611 0.16878 0.17366 Eigenvalues --- 0.18613 0.19745 0.19964 0.20032 0.21829 Eigenvalues --- 0.21997 0.22026 0.23408 0.23924 0.25552 Eigenvalues --- 0.28582 0.32306 0.32590 0.33812 0.33863 Eigenvalues --- 0.33909 0.34017 0.34078 0.34091 0.34100 Eigenvalues --- 0.34107 0.34167 0.34234 0.34467 0.34586 Eigenvalues --- 0.34686 0.34762 0.34985 0.35093 0.35111 Eigenvalues --- 0.35125 0.35149 0.35176 0.41348 0.41449 Eigenvalues --- 0.44783 0.45535 0.46278 0.46344 0.58985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.42395108D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06464 -1.46734 0.36719 0.03550 Iteration 1 RMS(Cart)= 0.00065017 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53234 0.00000 0.00000 0.00000 0.00000 2.53234 R2 2.84068 0.00000 -0.00001 0.00002 0.00000 2.84069 R3 2.06170 0.00000 0.00000 0.00000 0.00000 2.06169 R4 2.87075 0.00000 -0.00006 0.00001 -0.00005 2.87070 R5 2.06309 0.00000 0.00002 -0.00001 0.00001 2.06310 R6 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 R7 2.92120 0.00000 0.00001 -0.00001 0.00000 2.92120 R8 3.62569 0.00000 0.00004 -0.00002 0.00002 3.62571 R9 2.07178 0.00000 0.00001 0.00000 0.00001 2.07179 R10 2.07161 0.00000 0.00001 -0.00001 0.00000 2.07161 R11 2.07209 0.00000 -0.00001 0.00001 0.00000 2.07209 R12 3.58144 0.00000 0.00001 0.00000 0.00001 3.58145 R13 3.58093 0.00000 0.00000 -0.00001 0.00000 3.58092 R14 3.58257 0.00000 0.00000 -0.00001 0.00000 3.58257 R15 2.07204 0.00000 -0.00001 0.00000 0.00000 2.07204 R16 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R17 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R18 2.07177 0.00000 0.00000 -0.00001 0.00000 2.07176 R19 2.07218 0.00000 -0.00001 0.00000 0.00000 2.07218 R20 2.07179 0.00000 0.00000 0.00000 0.00000 2.07180 R21 2.66189 0.00000 0.00000 0.00000 -0.00001 2.66188 R22 2.65805 0.00000 0.00001 0.00000 0.00001 2.65806 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05529 0.00000 0.00000 0.00000 0.00000 2.05528 R32 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R33 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R34 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 A1 2.21988 0.00000 -0.00003 0.00000 -0.00002 2.21986 A2 2.05379 0.00000 -0.00001 0.00001 0.00000 2.05379 A3 2.00926 0.00000 0.00003 -0.00001 0.00002 2.00928 A4 2.21195 0.00004 0.00008 -0.00005 0.00004 2.21199 A5 2.02884 0.00013 -0.00005 0.00002 -0.00003 2.02881 A6 2.03758 -0.00003 -0.00005 0.00003 -0.00002 2.03756 A7 1.89698 0.00003 0.00007 -0.00001 0.00006 1.89704 A8 1.95269 -0.00034 -0.00005 0.00003 -0.00003 1.95267 A9 1.94399 0.00038 0.00005 -0.00001 0.00004 1.94404 A10 1.89905 -0.00102 0.00000 0.00001 0.00001 1.89906 A11 1.80682 0.00105 -0.00005 -0.00002 -0.00006 1.80675 A12 1.95726 -0.00004 -0.00001 0.00000 -0.00002 1.95724 A13 1.94113 0.00000 -0.00001 0.00000 -0.00001 1.94113 A14 1.94441 0.00000 0.00005 -0.00003 0.00002 1.94442 A15 1.93824 0.00000 -0.00002 0.00002 0.00000 1.93824 A16 1.88642 0.00000 -0.00003 0.00002 -0.00001 1.88641 A17 1.86869 0.00000 -0.00001 0.00000 0.00000 1.86869 A18 1.88191 0.00000 0.00002 -0.00001 0.00001 1.88192 A19 1.93002 0.00000 -0.00001 0.00001 0.00000 1.93002 A20 1.90293 0.00000 0.00001 -0.00002 -0.00001 1.90293 A21 1.89823 0.00000 0.00000 -0.00001 -0.00001 1.89823 A22 1.91131 0.00000 0.00002 -0.00001 0.00001 1.91132 A23 1.91511 0.00000 -0.00001 0.00000 -0.00001 1.91510 A24 1.90599 0.00000 -0.00001 0.00003 0.00001 1.90600 A25 1.94142 0.00000 0.00005 -0.00001 0.00005 1.94147 A26 1.93461 0.00000 0.00001 0.00000 0.00000 1.93461 A27 1.95879 0.00000 -0.00005 0.00001 -0.00004 1.95875 A28 1.87167 0.00000 0.00002 0.00000 0.00002 1.87170 A29 1.87982 0.00000 0.00000 0.00000 0.00000 1.87981 A30 1.87371 0.00000 -0.00003 0.00000 -0.00003 1.87368 A31 1.93815 0.00001 -0.00005 0.00004 -0.00001 1.93814 A32 1.94640 0.00000 0.00003 -0.00001 0.00002 1.94642 A33 1.94202 0.00000 -0.00001 -0.00001 -0.00002 1.94199 A34 1.87588 0.00000 0.00000 0.00002 0.00002 1.87590 A35 1.88341 0.00000 0.00000 0.00000 0.00001 1.88341 A36 1.87486 0.00000 0.00001 -0.00003 -0.00001 1.87485 A37 2.10331 0.00000 0.00003 0.00001 0.00004 2.10335 A38 2.13401 0.00000 -0.00003 -0.00001 -0.00004 2.13397 A39 2.04586 0.00000 0.00000 0.00000 0.00000 2.04585 A40 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A41 2.09166 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06868 0.00000 0.00000 0.00000 -0.00001 2.06867 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09384 0.00000 0.00000 -0.00001 0.00000 2.09384 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A54 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A55 1.93687 0.00000 0.00001 0.00000 0.00001 1.93689 A56 1.93551 0.00000 0.00000 0.00000 -0.00001 1.93550 A57 1.96421 0.00000 -0.00003 0.00002 -0.00001 1.96420 A58 1.85762 0.00000 0.00001 -0.00001 0.00000 1.85762 A59 1.88141 0.00000 0.00001 -0.00001 0.00001 1.88142 A60 1.88385 0.00000 0.00000 0.00000 0.00000 1.88385 D1 -0.08820 0.00076 -0.00018 0.00009 -0.00009 -0.08829 D2 -3.12039 -0.00077 0.00006 -0.00004 0.00002 -3.12037 D3 3.07935 0.00076 -0.00018 0.00011 -0.00008 3.07927 D4 0.04716 -0.00077 0.00006 -0.00002 0.00004 0.04720 D5 2.06270 0.00000 0.00025 -0.00010 0.00015 2.06284 D6 -2.15963 0.00000 0.00027 -0.00012 0.00015 -2.15948 D7 -0.04739 0.00000 0.00025 -0.00011 0.00014 -0.04725 D8 -1.10429 0.00000 0.00025 -0.00012 0.00013 -1.10416 D9 0.95657 0.00000 0.00027 -0.00013 0.00014 0.95670 D10 3.06881 0.00000 0.00025 -0.00013 0.00012 3.06893 D11 0.78540 -0.00304 0.00000 0.00000 0.00000 0.78540 D12 -1.31202 -0.00157 -0.00001 -0.00002 -0.00003 -1.31205 D13 2.76504 -0.00156 0.00001 -0.00003 -0.00002 2.76501 D14 -2.46608 -0.00150 -0.00024 0.00012 -0.00012 -2.46619 D15 1.71969 -0.00003 -0.00025 0.00010 -0.00015 1.71955 D16 -0.48644 -0.00001 -0.00023 0.00009 -0.00014 -0.48658 D17 1.03317 -0.00036 0.00011 0.00001 0.00012 1.03329 D18 3.13899 -0.00036 0.00010 0.00001 0.00012 3.13910 D19 -1.04608 -0.00036 0.00014 -0.00001 0.00013 -1.04594 D20 -1.06303 0.00050 0.00006 0.00000 0.00006 -1.06297 D21 1.04279 0.00050 0.00005 0.00000 0.00005 1.04284 D22 3.14091 0.00050 0.00009 -0.00002 0.00007 3.14098 D23 -3.05112 -0.00014 0.00013 0.00002 0.00015 -3.05097 D24 -0.94530 -0.00014 0.00012 0.00002 0.00014 -0.94516 D25 1.15282 -0.00014 0.00015 0.00000 0.00016 1.15298 D26 1.12307 -0.00033 0.00030 -0.00007 0.00023 1.12329 D27 -0.97930 -0.00033 0.00028 -0.00006 0.00022 -0.97908 D28 -3.05606 -0.00033 0.00028 -0.00007 0.00021 -3.05584 D29 -3.12468 0.00047 0.00037 -0.00010 0.00028 -3.12441 D30 1.05614 0.00047 0.00035 -0.00008 0.00027 1.05641 D31 -1.02062 0.00047 0.00036 -0.00009 0.00026 -1.02036 D32 -1.08056 -0.00015 0.00034 -0.00010 0.00024 -1.08032 D33 3.10026 -0.00015 0.00032 -0.00008 0.00024 3.10050 D34 1.02350 -0.00015 0.00033 -0.00010 0.00023 1.02373 D35 3.13036 0.00000 0.00091 0.00032 0.00122 3.13159 D36 -1.07203 0.00000 0.00097 0.00031 0.00128 -1.07075 D37 1.02288 0.00000 0.00091 0.00032 0.00122 1.02410 D38 -1.05547 0.00000 0.00093 0.00030 0.00122 -1.05424 D39 1.02532 0.00000 0.00099 0.00029 0.00128 1.02660 D40 3.12023 0.00000 0.00093 0.00030 0.00122 3.12145 D41 1.03640 0.00000 0.00091 0.00032 0.00124 1.03763 D42 3.11719 0.00000 0.00098 0.00032 0.00130 3.11848 D43 -1.07109 0.00001 0.00091 0.00032 0.00124 -1.06985 D44 3.11207 0.00000 0.00058 0.00056 0.00114 3.11321 D45 -1.07936 0.00001 0.00057 0.00060 0.00117 -1.07819 D46 1.01372 0.00000 0.00061 0.00055 0.00116 1.01488 D47 0.99824 0.00000 0.00057 0.00057 0.00114 0.99938 D48 3.09000 0.00000 0.00056 0.00061 0.00117 3.09117 D49 -1.10010 0.00000 0.00060 0.00055 0.00115 -1.09895 D50 -1.09920 0.00000 0.00058 0.00056 0.00114 -1.09806 D51 0.99255 0.00000 0.00057 0.00059 0.00117 0.99372 D52 3.08564 0.00000 0.00061 0.00054 0.00115 3.08679 D53 1.09053 0.00000 -0.00065 0.00004 -0.00061 1.08993 D54 -2.04731 0.00000 -0.00077 0.00003 -0.00074 -2.04805 D55 -3.07942 0.00000 -0.00066 0.00005 -0.00061 -3.08003 D56 0.06593 0.00000 -0.00078 0.00004 -0.00075 0.06518 D57 -0.98431 0.00000 -0.00065 0.00005 -0.00060 -0.98491 D58 2.16103 0.00000 -0.00078 0.00004 -0.00074 2.16030 D59 -3.13720 0.00000 -0.00017 0.00007 -0.00011 -3.13731 D60 0.00613 0.00000 -0.00016 0.00000 -0.00016 0.00597 D61 0.00082 0.00000 -0.00006 0.00008 0.00002 0.00084 D62 -3.13902 0.00000 -0.00005 0.00001 -0.00003 -3.13906 D63 3.13839 0.00000 0.00016 -0.00004 0.00012 3.13851 D64 -0.00450 0.00000 0.00019 -0.00005 0.00014 -0.00436 D65 0.00043 0.00000 0.00004 -0.00005 -0.00001 0.00042 D66 3.14073 0.00000 0.00007 -0.00006 0.00001 3.14074 D67 -0.00122 0.00000 0.00004 -0.00007 -0.00003 -0.00125 D68 -3.14136 0.00000 0.00002 -0.00005 -0.00003 -3.14139 D69 3.13865 0.00000 0.00003 -0.00001 0.00002 3.13868 D70 -0.00149 0.00000 0.00001 0.00001 0.00002 -0.00147 D71 0.00034 0.00000 -0.00001 0.00003 0.00002 0.00037 D72 -3.14068 0.00000 0.00000 0.00002 0.00001 -3.14066 D73 3.14048 0.00000 0.00002 0.00001 0.00003 3.14051 D74 -0.00053 0.00000 0.00002 -0.00001 0.00001 -0.00052 D75 0.00089 0.00000 -0.00001 0.00000 -0.00001 0.00088 D76 -3.14090 0.00000 -0.00001 -0.00001 -0.00002 -3.14092 D77 -3.14128 0.00000 -0.00002 0.00001 0.00000 -3.14128 D78 0.00012 0.00000 -0.00002 0.00000 -0.00001 0.00010 D79 -0.00129 0.00000 -0.00001 0.00001 0.00000 -0.00129 D80 3.14159 0.00000 -0.00003 0.00002 -0.00001 3.14157 D81 3.14050 0.00000 -0.00001 0.00002 0.00001 3.14051 D82 0.00019 0.00000 -0.00003 0.00003 0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003097 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-1.953793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075906 -0.016447 -0.137919 2 6 0 0.103221 0.503570 1.096822 3 6 0 1.227872 0.379308 2.110439 4 1 0 2.186009 0.563639 1.599053 5 6 0 1.269361 -1.024834 2.755618 6 1 0 1.409275 -1.805385 1.998563 7 1 0 2.084913 -1.106753 3.483579 8 1 0 0.330561 -1.246688 3.276920 9 14 0 1.144089 1.776092 3.423136 10 6 0 -0.439123 1.627294 4.454233 11 1 0 -0.493094 2.414972 5.215090 12 1 0 -1.328337 1.726292 3.820336 13 1 0 -0.509931 0.661856 4.968308 14 6 0 1.170568 3.453852 2.542664 15 1 0 1.094898 4.277429 3.262340 16 1 0 2.098350 3.596031 1.975718 17 1 0 0.337012 3.545547 1.836439 18 6 0 2.659479 1.641422 4.554317 19 6 0 3.958252 1.796526 4.031531 20 6 0 5.089680 1.697064 4.841583 21 6 0 4.949414 1.439208 6.206995 22 6 0 3.674540 1.282269 6.751262 23 6 0 2.547329 1.382047 5.932224 24 1 0 1.564334 1.255824 6.380200 25 1 0 3.556495 1.081926 7.813430 26 1 0 5.828617 1.361857 6.841631 27 1 0 6.079653 1.821703 4.409535 28 1 0 4.094539 2.000906 2.970693 29 6 0 1.185302 -0.748216 -0.840378 30 1 0 0.888456 -1.779523 -1.076620 31 1 0 1.427065 -0.267322 -1.797950 32 1 0 2.101582 -0.792187 -0.244724 33 1 0 -0.835717 0.114471 -0.722802 34 1 0 -0.815985 0.982893 1.439195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340056 0.000000 3 C 2.557100 1.519112 0.000000 4 H 2.793941 2.143327 1.101599 0.000000 5 C 3.288425 2.539194 1.545831 2.168210 0.000000 6 H 3.089131 2.801819 2.195065 2.524916 1.096343 7 H 4.282538 3.495262 2.197365 2.520292 1.096250 8 H 3.638608 2.804980 2.193104 3.087913 1.096503 9 Si 4.127387 2.848588 1.918645 2.425473 2.882093 10 C 4.904589 3.581773 3.135236 4.021782 3.583014 11 H 5.906799 4.579212 4.092006 4.866288 4.581214 12 H 4.547178 3.310881 3.357427 4.317001 3.930694 13 H 5.184290 3.922934 3.356666 4.316205 3.302545 14 C 4.519600 3.454540 3.105305 3.205442 4.484834 15 H 5.571129 4.462611 4.066928 4.212990 5.329278 16 H 4.648412 3.783690 3.335144 3.056953 4.758977 17 H 4.080939 3.139317 3.300572 3.516663 4.754214 18 C 5.607179 4.447857 3.100801 3.181097 3.503808 19 C 5.978611 5.014530 3.626855 3.252353 4.100995 20 C 7.271140 6.349207 4.910110 4.497772 5.133694 21 C 8.131909 7.104567 5.635161 5.443910 5.614829 22 C 7.880206 6.733007 5.323416 5.410861 5.203151 23 C 6.701519 5.488761 4.165632 4.424558 4.185344 24 H 6.805877 5.533066 4.371767 4.870828 4.292552 25 H 8.748993 7.574458 6.200021 6.384774 5.937245 26 H 9.149182 8.155957 6.672064 6.433535 6.571043 27 H 7.752619 6.959115 5.559327 4.964070 5.828990 28 H 5.466497 4.656611 3.404027 2.754926 4.145238 29 C 1.503228 2.547668 3.159185 2.945030 3.607600 30 H 2.156347 3.248532 3.864337 3.785932 3.924372 31 H 2.155057 3.275141 3.966525 3.578565 4.618840 32 H 2.171760 2.733528 2.771743 2.290175 3.122302 33 H 1.091001 2.084235 3.515081 3.837133 4.222413 34 H 2.069164 1.091746 2.234331 3.035342 3.180032 6 7 8 9 10 6 H 0.000000 7 H 1.774781 0.000000 8 H 1.763508 1.772016 0.000000 9 Si 3.863510 3.033084 3.133752 0.000000 10 C 4.607621 3.845509 3.199726 1.895220 0.000000 11 H 5.637062 4.695402 4.224058 2.509907 1.096474 12 H 4.825570 4.448576 3.447587 2.504624 1.096507 13 H 4.311615 3.473559 2.685100 2.522867 1.096064 14 C 5.292693 4.745573 4.831130 1.894944 3.095402 15 H 6.220659 5.478914 5.576764 2.506983 3.285886 16 H 5.445241 4.938624 5.316966 2.513526 4.056813 17 H 5.459717 5.235659 5.004052 2.509971 3.336904 18 C 4.469382 3.004842 3.923873 1.895814 3.100250 19 C 4.858396 3.498382 4.794865 2.879249 4.420885 20 C 5.821966 4.328301 5.810598 4.193557 5.542794 21 C 6.385208 4.701519 6.093700 4.726929 5.669558 22 C 6.103539 4.348803 5.445078 4.209924 4.724151 23 C 5.189276 3.521905 4.344531 2.901702 3.341182 24 H 5.347316 3.774014 4.173142 3.031750 2.803780 25 H 6.838114 5.069859 6.033988 5.057296 5.248485 26 H 7.281299 5.602309 7.052679 5.813991 6.712279 27 H 6.385999 5.038967 6.614370 5.033374 6.521827 28 H 4.758523 3.736201 4.980780 2.993394 4.784827 29 C 3.037657 4.431079 4.234525 4.954936 6.026168 30 H 3.119082 4.762305 4.421365 5.740693 6.630173 31 H 4.096275 5.388132 5.283539 5.613855 6.794264 32 H 2.556989 3.741587 3.968004 4.578869 5.864235 33 H 4.016424 5.264514 4.383005 4.885634 5.408105 34 H 3.610979 4.118415 3.108509 2.899496 3.106079 11 12 13 14 15 11 H 0.000000 12 H 1.765574 0.000000 13 H 1.770480 1.766537 0.000000 14 C 3.314951 3.295669 4.062396 0.000000 15 H 3.131086 3.562546 4.307920 1.096329 0.000000 16 H 4.313238 4.317491 4.936407 1.096551 1.768224 17 H 3.658219 3.165269 4.340690 1.096347 1.772918 18 C 3.312660 4.055688 3.343067 3.090065 3.326507 19 C 4.647340 5.291272 4.704220 3.568562 3.865919 20 C 5.641122 6.498826 5.695907 4.871424 5.011045 21 C 5.617551 6.722256 5.651820 5.636115 5.619945 22 C 4.583886 5.815175 4.590602 5.357046 5.272392 23 C 3.290195 4.427116 3.285520 4.204398 4.197746 24 H 2.633271 3.891245 2.578529 4.439939 4.367095 25 H 4.992750 6.342049 4.980662 6.252971 6.081375 26 H 6.612012 7.777083 6.646542 6.674952 6.612108 27 H 6.648450 7.431997 6.714170 5.499839 5.674013 28 H 5.123978 5.495898 5.194677 3.293003 3.776964 29 C 7.035018 5.844984 6.213128 5.394680 6.488264 30 H 7.686878 6.417561 6.667606 6.369224 7.453580 31 H 7.750126 6.567487 7.099126 5.723099 6.809672 32 H 6.843083 5.884878 6.009155 5.163832 6.246112 33 H 6.377167 4.845693 5.726648 5.083297 6.077733 34 H 4.051233 2.546562 3.556877 3.357033 4.222475 16 17 18 19 20 16 H 0.000000 17 H 1.767557 0.000000 18 C 3.283981 4.050482 0.000000 19 C 3.305120 4.581581 1.408607 0.000000 20 C 4.557117 5.919090 2.447753 1.395065 0.000000 21 C 5.539328 6.694227 2.831261 2.417172 1.396608 22 C 5.535675 6.357437 2.446612 2.782425 2.412789 23 C 4.556012 5.132415 1.406585 2.403150 2.784292 24 H 5.016094 5.234015 2.163764 3.396976 3.871704 25 H 6.521180 7.222113 3.426294 3.869731 3.400136 26 H 6.525606 7.744558 3.918341 3.403508 2.158376 27 H 4.992242 6.524598 3.427981 2.154962 1.087311 28 H 2.742110 4.217992 2.167139 1.088909 2.140760 29 C 5.257046 5.130433 6.081637 6.156335 7.314933 30 H 6.298983 6.094782 6.822524 6.950178 8.047488 31 H 5.442122 5.379123 6.746366 6.682008 7.833068 32 H 4.918010 5.124537 5.409667 5.332449 6.402782 33 H 5.292638 4.438162 6.511218 6.958098 8.281141 34 H 3.950911 2.838028 4.713438 5.493227 6.852967 21 22 23 24 25 21 C 0.000000 22 C 1.395049 0.000000 23 C 2.418425 1.396920 0.000000 24 H 3.394465 2.142744 1.087609 0.000000 25 H 2.156040 1.087323 2.155789 2.460303 0.000000 26 H 1.087080 2.157440 3.405037 4.290485 2.487024 27 H 2.157453 3.399889 3.871588 4.959016 4.301173 28 H 3.394108 3.871117 3.398163 4.310664 4.958439 29 C 8.283649 8.243311 7.229196 7.503105 9.157531 30 H 8.938829 8.855087 7.865830 8.079252 9.712843 31 H 8.910575 8.974487 7.983170 8.319913 9.936477 32 H 7.396888 7.464676 6.563586 6.955041 8.400173 33 H 9.123856 8.807258 7.572391 7.583901 9.648562 34 H 7.495330 6.962219 5.626590 5.491260 7.730411 26 27 28 29 30 26 H 0.000000 27 H 2.487884 0.000000 28 H 4.289473 2.458263 0.000000 29 C 9.220957 7.623696 5.526807 0.000000 30 H 9.847444 8.367512 6.399325 1.098873 0.000000 31 H 9.832103 8.033895 5.916100 1.098477 1.759877 32 H 8.291388 6.657296 4.702356 1.093758 1.771598 33 H 10.158246 8.779400 6.442667 2.200584 2.585570 34 H 8.572086 7.554889 5.243576 3.492613 4.106749 31 32 33 34 31 H 0.000000 32 H 1.772842 0.000000 33 H 2.534145 3.110998 0.000000 34 H 4.132000 3.807715 2.329974 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0188656 0.3297296 0.3024150 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6492582119 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000033 0.000030 -0.000025 Rot= 1.000000 -0.000003 0.000002 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) = -796.937233924 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 0.001592079 0.003160128 -0.001367927 2 6 -0.002364070 -0.005706993 0.001904193 3 6 0.000477163 0.006357859 0.000273738 4 1 0.000299254 -0.003806709 -0.000805914 5 6 0.000004499 -0.000001492 0.000001298 6 1 -0.000002605 -0.000001664 0.000000217 7 1 -0.000001657 0.000001048 0.000001067 8 1 0.000000936 -0.000000954 0.000001270 9 14 -0.000000193 0.000004713 -0.000002338 10 6 -0.000002483 -0.000006173 -0.000005605 11 1 -0.000001174 0.000004471 -0.000002471 12 1 -0.000000362 -0.000000328 0.000000358 13 1 0.000000492 0.000003107 0.000001009 14 6 -0.000002302 0.000001410 0.000010148 15 1 0.000001856 0.000001616 -0.000005068 16 1 0.000000351 -0.000004413 -0.000004760 17 1 -0.000000589 -0.000000059 -0.000002531 18 6 -0.000003950 -0.000002657 0.000003141 19 6 0.000000283 -0.000003922 -0.000000966 20 6 0.000000608 0.000001737 0.000000374 21 6 -0.000001501 0.000000238 0.000001999 22 6 -0.000000277 0.000000773 -0.000000415 23 6 -0.000000402 0.000001147 -0.000000937 24 1 -0.000000802 0.000002745 0.000000531 25 1 -0.000001407 0.000001813 0.000000670 26 1 -0.000001248 0.000001281 0.000000951 27 1 -0.000000747 0.000001093 0.000000845 28 1 0.000000077 0.000002945 0.000000638 29 6 0.000003965 -0.000000758 0.000007056 30 1 -0.000000129 -0.000002629 0.000000464 31 1 -0.000000126 -0.000001066 -0.000000260 32 1 -0.000001509 -0.000000396 -0.000003169 33 1 0.000002730 -0.000002986 -0.000004127 34 1 0.000003239 -0.000004924 -0.000003477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357859 RMS 0.001048494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042573 RMS 0.000364791 Search for a local minimum. Step number 6 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 5 6 DE= -3.72D-08 DEPred=-1.95D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 5.45D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00087 0.00104 0.00175 0.00178 0.00271 Eigenvalues --- 0.00324 0.01035 0.01520 0.01915 0.02039 Eigenvalues --- 0.02083 0.02114 0.02141 0.02143 0.02153 Eigenvalues --- 0.02175 0.02474 0.02819 0.03103 0.03281 Eigenvalues --- 0.03747 0.04039 0.04470 0.04927 0.05346 Eigenvalues --- 0.05434 0.05486 0.05646 0.05825 0.05882 Eigenvalues --- 0.07135 0.07298 0.09048 0.11852 0.12713 Eigenvalues --- 0.14067 0.14474 0.15720 0.15923 0.15959 Eigenvalues --- 0.15992 0.15998 0.16000 0.16001 0.16004 Eigenvalues --- 0.16034 0.16066 0.16119 0.16147 0.16220 Eigenvalues --- 0.16292 0.16430 0.16543 0.16918 0.17378 Eigenvalues --- 0.18704 0.19746 0.19951 0.19999 0.21993 Eigenvalues --- 0.22017 0.22160 0.23427 0.24354 0.25571 Eigenvalues --- 0.28659 0.32472 0.32869 0.33822 0.33862 Eigenvalues --- 0.33922 0.34000 0.34082 0.34091 0.34100 Eigenvalues --- 0.34110 0.34169 0.34234 0.34473 0.34597 Eigenvalues --- 0.34674 0.34785 0.34991 0.35092 0.35124 Eigenvalues --- 0.35126 0.35153 0.35413 0.41345 0.41463 Eigenvalues --- 0.44798 0.45535 0.46283 0.46344 0.59047 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.42632824D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61775 -2.47959 0.67940 0.23911 -0.05667 Iteration 1 RMS(Cart)= 0.00048772 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53234 0.00000 0.00001 0.00000 0.00001 2.53234 R2 2.84069 0.00000 0.00000 -0.00001 -0.00001 2.84068 R3 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R4 2.87070 0.00001 0.00000 0.00002 0.00002 2.87072 R5 2.06310 0.00000 -0.00001 -0.00001 -0.00002 2.06309 R6 2.08172 0.00000 0.00000 0.00000 -0.00001 2.08171 R7 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R8 3.62571 0.00000 0.00001 -0.00001 0.00000 3.62571 R9 2.07179 0.00000 0.00001 -0.00001 0.00000 2.07179 R10 2.07161 0.00000 -0.00001 0.00000 -0.00001 2.07161 R11 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R12 3.58145 0.00000 0.00002 -0.00002 0.00000 3.58145 R13 3.58092 0.00000 -0.00002 0.00001 -0.00001 3.58091 R14 3.58257 0.00000 0.00000 0.00000 0.00000 3.58257 R15 2.07204 0.00000 0.00000 0.00000 0.00001 2.07204 R16 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R17 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R18 2.07176 0.00000 -0.00001 0.00000 -0.00001 2.07175 R19 2.07218 0.00000 0.00001 0.00000 0.00001 2.07219 R20 2.07180 0.00000 0.00001 0.00000 0.00001 2.07180 R21 2.66188 0.00000 0.00000 0.00000 0.00000 2.66188 R22 2.65806 0.00000 0.00001 0.00000 0.00000 2.65806 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 R32 2.07657 0.00000 0.00001 -0.00001 0.00001 2.07658 R33 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R34 2.06690 0.00000 -0.00002 0.00001 -0.00001 2.06689 A1 2.21986 0.00000 0.00001 0.00000 0.00001 2.21987 A2 2.05379 0.00000 0.00003 0.00000 0.00003 2.05382 A3 2.00928 -0.00001 -0.00004 0.00000 -0.00004 2.00924 A4 2.21199 0.00003 -0.00006 -0.00001 -0.00007 2.21192 A5 2.02881 0.00013 0.00002 0.00000 0.00002 2.02883 A6 2.03756 -0.00003 0.00004 0.00000 0.00004 2.03760 A7 1.89704 0.00002 0.00000 -0.00004 -0.00004 1.89699 A8 1.95267 -0.00034 0.00002 -0.00002 0.00001 1.95267 A9 1.94404 0.00038 0.00001 0.00002 0.00003 1.94406 A10 1.89906 -0.00103 0.00005 -0.00002 0.00003 1.89909 A11 1.80675 0.00105 -0.00010 0.00005 -0.00005 1.80671 A12 1.95724 -0.00004 0.00001 0.00002 0.00002 1.95726 A13 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A14 1.94442 0.00000 0.00000 -0.00001 -0.00001 1.94442 A15 1.93824 0.00000 0.00000 0.00001 0.00000 1.93824 A16 1.88641 0.00000 0.00002 0.00001 0.00003 1.88643 A17 1.86869 0.00000 -0.00001 0.00000 -0.00001 1.86867 A18 1.88192 0.00000 -0.00001 -0.00001 -0.00001 1.88190 A19 1.93002 0.00000 0.00003 0.00001 0.00004 1.93006 A20 1.90293 0.00000 -0.00004 -0.00001 -0.00005 1.90288 A21 1.89823 0.00000 -0.00004 -0.00002 -0.00006 1.89817 A22 1.91132 0.00000 0.00000 0.00001 0.00001 1.91132 A23 1.91510 0.00000 -0.00001 0.00002 0.00001 1.91511 A24 1.90600 0.00000 0.00006 -0.00001 0.00005 1.90606 A25 1.94147 0.00000 0.00000 -0.00001 -0.00001 1.94145 A26 1.93461 0.00000 0.00002 0.00000 0.00002 1.93463 A27 1.95875 0.00000 -0.00001 0.00001 0.00001 1.95875 A28 1.87170 0.00000 0.00000 -0.00001 0.00000 1.87169 A29 1.87981 0.00000 -0.00001 0.00000 0.00000 1.87981 A30 1.87368 0.00000 -0.00001 0.00001 0.00000 1.87368 A31 1.93814 0.00001 0.00007 0.00002 0.00010 1.93824 A32 1.94642 -0.00001 -0.00002 -0.00002 -0.00004 1.94638 A33 1.94199 0.00000 -0.00005 0.00001 -0.00004 1.94196 A34 1.87590 0.00000 0.00004 -0.00002 0.00003 1.87593 A35 1.88341 0.00000 0.00002 -0.00001 0.00001 1.88342 A36 1.87485 0.00000 -0.00007 0.00002 -0.00005 1.87480 A37 2.10335 0.00000 0.00005 -0.00004 0.00001 2.10336 A38 2.13397 0.00000 -0.00004 0.00004 0.00000 2.13397 A39 2.04585 0.00000 -0.00001 0.00000 0.00000 2.04585 A40 2.12284 0.00000 0.00000 0.00000 0.00001 2.12285 A41 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06867 0.00000 -0.00001 0.00000 -0.00001 2.06867 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09384 0.00000 -0.00001 0.00000 0.00000 2.09383 A45 2.09565 0.00000 0.00000 0.00000 0.00001 2.09565 A46 2.08746 0.00000 -0.00001 0.00000 0.00000 2.08745 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09088 0.00000 0.00001 0.00000 0.00001 2.09089 A54 2.07091 0.00000 -0.00001 0.00000 -0.00001 2.07090 A55 1.93689 0.00000 -0.00001 0.00000 -0.00001 1.93688 A56 1.93550 0.00000 -0.00004 0.00001 -0.00003 1.93548 A57 1.96420 0.00000 0.00004 -0.00002 0.00003 1.96423 A58 1.85762 0.00000 -0.00001 0.00001 -0.00001 1.85762 A59 1.88142 0.00000 0.00001 0.00000 0.00001 1.88143 A60 1.88385 0.00000 0.00000 0.00001 0.00001 1.88385 D1 -0.08829 0.00076 -0.00004 0.00002 -0.00002 -0.08831 D2 -3.12037 -0.00077 0.00003 0.00001 0.00004 -3.12033 D3 3.07927 0.00076 -0.00002 -0.00001 -0.00003 3.07924 D4 0.04720 -0.00077 0.00004 -0.00002 0.00003 0.04722 D5 2.06284 0.00000 -0.00026 -0.00001 -0.00027 2.06258 D6 -2.15948 0.00000 -0.00030 0.00000 -0.00030 -2.15978 D7 -0.04725 0.00000 -0.00029 0.00000 -0.00029 -0.04754 D8 -1.10416 0.00000 -0.00027 0.00002 -0.00025 -1.10441 D9 0.95670 0.00000 -0.00031 0.00003 -0.00028 0.95642 D10 3.06893 0.00000 -0.00030 0.00003 -0.00027 3.06866 D11 0.78540 -0.00304 0.00000 0.00000 0.00000 0.78540 D12 -1.31205 -0.00157 -0.00007 0.00006 -0.00001 -1.31206 D13 2.76501 -0.00156 -0.00011 0.00004 -0.00006 2.76495 D14 -2.46619 -0.00150 -0.00007 0.00000 -0.00006 -2.46626 D15 1.71955 -0.00003 -0.00014 0.00007 -0.00007 1.71948 D16 -0.48658 -0.00001 -0.00018 0.00005 -0.00013 -0.48670 D17 1.03329 -0.00036 -0.00020 -0.00004 -0.00024 1.03305 D18 3.13910 -0.00036 -0.00017 -0.00004 -0.00021 3.13890 D19 -1.04594 -0.00036 -0.00018 -0.00005 -0.00023 -1.04617 D20 -1.06297 0.00050 -0.00024 0.00003 -0.00021 -1.06317 D21 1.04284 0.00050 -0.00021 0.00004 -0.00017 1.04267 D22 3.14098 0.00050 -0.00022 0.00003 -0.00019 3.14079 D23 -3.05097 -0.00015 -0.00016 -0.00002 -0.00018 -3.05115 D24 -0.94516 -0.00014 -0.00013 -0.00002 -0.00015 -0.94531 D25 1.15298 -0.00015 -0.00014 -0.00003 -0.00017 1.15281 D26 1.12329 -0.00032 -0.00014 0.00001 -0.00013 1.12316 D27 -0.97908 -0.00032 -0.00012 -0.00001 -0.00013 -0.97921 D28 -3.05584 -0.00033 -0.00016 0.00002 -0.00013 -3.05598 D29 -3.12441 0.00047 -0.00019 0.00000 -0.00019 -3.12460 D30 1.05641 0.00047 -0.00018 -0.00002 -0.00019 1.05621 D31 -1.02036 0.00047 -0.00021 0.00001 -0.00020 -1.02055 D32 -1.08032 -0.00015 -0.00018 0.00001 -0.00018 -1.08049 D33 3.10050 -0.00015 -0.00017 -0.00001 -0.00018 3.10032 D34 1.02373 -0.00015 -0.00020 0.00002 -0.00018 1.02355 D35 3.13159 0.00000 0.00091 0.00016 0.00107 3.13266 D36 -1.07075 0.00000 0.00093 0.00014 0.00107 -1.06968 D37 1.02410 0.00000 0.00093 0.00015 0.00108 1.02518 D38 -1.05424 0.00000 0.00088 0.00016 0.00103 -1.05321 D39 1.02660 0.00000 0.00090 0.00013 0.00103 1.02764 D40 3.12145 0.00000 0.00089 0.00015 0.00104 3.12250 D41 1.03763 0.00000 0.00095 0.00016 0.00111 1.03875 D42 3.11848 0.00000 0.00097 0.00014 0.00111 3.11959 D43 -1.06985 0.00000 0.00096 0.00016 0.00112 -1.06873 D44 3.11321 0.00000 0.00124 0.00010 0.00134 3.11455 D45 -1.07819 0.00000 0.00133 0.00008 0.00141 -1.07678 D46 1.01488 0.00000 0.00120 0.00009 0.00129 1.01617 D47 0.99938 0.00000 0.00123 0.00009 0.00132 1.00070 D48 3.09117 0.00000 0.00132 0.00007 0.00139 3.09256 D49 -1.09895 0.00000 0.00119 0.00008 0.00127 -1.09767 D50 -1.09806 0.00000 0.00121 0.00006 0.00127 -1.09679 D51 0.99372 0.00000 0.00130 0.00004 0.00134 0.99506 D52 3.08679 0.00000 0.00117 0.00006 0.00122 3.08802 D53 1.08993 0.00000 -0.00013 -0.00005 -0.00018 1.08975 D54 -2.04805 0.00000 -0.00013 -0.00002 -0.00015 -2.04820 D55 -3.08003 0.00000 -0.00013 -0.00004 -0.00017 -3.08019 D56 0.06518 0.00000 -0.00013 -0.00001 -0.00013 0.06505 D57 -0.98491 0.00000 -0.00010 -0.00002 -0.00012 -0.98503 D58 2.16030 0.00000 -0.00010 0.00002 -0.00008 2.16021 D59 -3.13731 0.00000 0.00004 -0.00001 0.00004 -3.13727 D60 0.00597 0.00000 0.00002 0.00008 0.00010 0.00607 D61 0.00084 0.00000 0.00005 -0.00004 0.00001 0.00085 D62 -3.13906 0.00000 0.00002 0.00005 0.00007 -3.13899 D63 3.13851 0.00000 -0.00002 -0.00006 -0.00007 3.13844 D64 -0.00436 0.00000 -0.00005 -0.00001 -0.00007 -0.00442 D65 0.00042 0.00000 -0.00002 -0.00002 -0.00004 0.00038 D66 3.14074 0.00000 -0.00005 0.00002 -0.00004 3.14070 D67 -0.00125 0.00000 -0.00004 0.00008 0.00004 -0.00121 D68 -3.14139 0.00000 -0.00003 0.00005 0.00002 -3.14137 D69 3.13868 0.00000 -0.00002 0.00000 -0.00002 3.13865 D70 -0.00147 0.00000 0.00000 -0.00003 -0.00004 -0.00151 D71 0.00037 0.00000 0.00001 -0.00006 -0.00005 0.00032 D72 -3.14066 0.00000 0.00000 -0.00003 -0.00003 -3.14069 D73 3.14051 0.00000 -0.00001 -0.00003 -0.00004 3.14047 D74 -0.00052 0.00000 -0.00002 0.00000 -0.00001 -0.00053 D75 0.00088 0.00000 0.00001 0.00000 0.00002 0.00089 D76 -3.14092 0.00000 -0.00002 0.00004 0.00003 -3.14089 D77 -3.14128 0.00000 0.00002 -0.00003 -0.00001 -3.14129 D78 0.00010 0.00000 0.00000 0.00001 0.00000 0.00011 D79 -0.00129 0.00000 -0.00001 0.00004 0.00003 -0.00126 D80 3.14157 0.00000 0.00003 0.00000 0.00002 -3.14159 D81 3.14051 0.00000 0.00002 0.00000 0.00002 3.14053 D82 0.00018 0.00000 0.00005 -0.00004 0.00001 0.00020 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-7.613102D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075935 -0.016492 -0.137866 2 6 0 0.103132 0.503518 1.096884 3 6 0 1.227857 0.379401 2.110452 4 1 0 2.185915 0.563918 1.598991 5 6 0 1.269608 -1.024755 2.755585 6 1 0 1.409373 -1.805283 1.998476 7 1 0 2.085336 -1.106623 3.483350 8 1 0 0.330956 -1.246693 3.277120 9 14 0 1.144009 1.776165 3.423166 10 6 0 -0.439211 1.627378 4.454252 11 1 0 -0.493694 2.415715 5.214395 12 1 0 -1.328435 1.725293 3.820203 13 1 0 -0.509509 0.662368 4.969196 14 6 0 1.170488 3.453887 2.542635 15 1 0 1.096156 4.277589 3.262300 16 1 0 2.097688 3.595423 1.974569 17 1 0 0.336184 3.546021 1.837345 18 6 0 2.659401 1.641420 4.554334 19 6 0 3.958190 1.796305 4.031522 20 6 0 5.089619 1.696736 4.841561 21 6 0 4.949341 1.438945 6.206984 22 6 0 3.674450 1.282236 6.751281 23 6 0 2.547237 1.382160 5.932263 24 1 0 1.564235 1.256137 6.380275 25 1 0 3.556394 1.081971 7.813462 26 1 0 5.828542 1.361486 6.841607 27 1 0 6.079598 1.821229 4.409487 28 1 0 4.094492 2.000654 2.970678 29 6 0 1.185475 -0.748022 -0.840339 30 1 0 0.888927 -1.779471 -1.076351 31 1 0 1.426912 -0.267221 -1.798040 32 1 0 2.101863 -0.791578 -0.244833 33 1 0 -0.835705 0.114215 -0.722771 34 1 0 -0.816173 0.982611 1.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340059 0.000000 3 C 2.557066 1.519122 0.000000 4 H 2.793843 2.143302 1.101596 0.000000 5 C 3.288390 2.539208 1.545832 2.168228 0.000000 6 H 3.088979 2.801731 2.195070 2.525019 1.096345 7 H 4.282439 3.495269 2.197359 2.520244 1.096247 8 H 3.638758 2.805098 2.193109 3.087928 1.096505 9 Si 4.127391 2.848622 1.918645 2.425434 2.882116 10 C 4.904613 3.581776 3.135277 4.021784 3.583202 11 H 5.906506 4.578930 4.092038 4.866272 4.581682 12 H 4.546689 3.310376 3.356978 4.316622 3.930140 13 H 5.185141 3.923693 3.357221 4.316629 3.303289 14 C 4.519587 3.454580 3.105244 3.205227 4.484798 15 H 5.571455 4.463041 4.066935 4.212544 5.329324 16 H 4.647127 3.782652 3.334346 3.055956 4.758335 17 H 4.081750 3.139971 3.301083 3.517280 4.754623 18 C 5.607113 4.447842 3.100737 3.181077 3.503643 19 C 5.978455 5.014466 3.626685 3.252221 4.100594 20 C 7.270960 6.349127 4.909942 4.497670 5.133253 21 C 8.131758 7.104497 5.635038 5.443877 5.614481 22 C 7.880124 6.732973 5.323366 5.410898 5.202986 23 C 6.701495 5.488766 4.165637 4.424627 4.185315 24 H 6.805938 5.533126 4.371866 4.870969 4.292744 25 H 8.748934 7.574434 6.200001 6.384845 5.937155 26 H 9.149009 8.155874 6.671929 6.433497 6.570663 27 H 7.752394 6.959012 5.559121 4.963919 5.828467 28 H 5.466326 4.656551 3.403828 2.754706 4.144796 29 C 1.503224 2.547676 3.159121 2.944893 3.607538 30 H 2.156341 3.248455 3.864106 3.785644 3.924060 31 H 2.155036 3.275212 3.966617 3.578645 4.618886 32 H 2.171770 2.733570 2.771723 2.290004 3.122424 33 H 1.091002 2.084254 3.515076 3.837055 4.222387 34 H 2.069174 1.091738 2.234363 3.035348 3.180038 6 7 8 9 10 6 H 0.000000 7 H 1.774797 0.000000 8 H 1.763501 1.772005 0.000000 9 Si 3.863539 3.033181 3.133697 0.000000 10 C 4.607739 3.845874 3.199856 1.895221 0.000000 11 H 5.637431 4.696251 4.224490 2.509899 1.096477 12 H 4.824858 4.448264 3.446914 2.504637 1.096505 13 H 4.312376 3.474233 2.685892 2.522871 1.096063 14 C 5.292641 4.745539 4.831121 1.894937 3.095407 15 H 6.220666 5.478784 5.577045 2.507047 3.286597 16 H 5.444445 4.938199 5.316396 2.513491 4.056832 17 H 5.460234 5.236025 5.004306 2.509940 3.336260 18 C 4.469311 3.004712 3.923535 1.895814 3.100260 19 C 4.858105 3.497865 4.794349 2.879256 4.420902 20 C 5.821638 4.327732 5.810001 4.193565 5.542813 21 C 6.384976 4.701129 6.093129 4.726934 5.669574 22 C 6.103483 4.348713 5.444651 4.209922 4.724159 23 C 5.189336 3.522012 4.344255 2.901699 3.341186 24 H 5.347564 3.774435 4.173093 3.031751 2.803780 25 H 6.838128 5.069894 6.033616 5.057292 5.248488 26 H 7.281031 5.601879 7.052065 5.813996 6.712295 27 H 6.385575 5.038271 6.613720 5.033379 6.521845 28 H 4.758172 3.735600 4.980298 2.993408 4.784850 29 C 3.037565 4.430872 4.234660 4.954868 6.026178 30 H 3.118668 4.761827 4.421300 5.740494 6.630093 31 H 4.096276 5.388061 5.283724 5.613952 6.794342 32 H 2.557260 3.741507 3.968299 4.578756 5.864282 33 H 4.016221 5.264445 4.383183 4.885708 5.408182 34 H 3.610831 4.118476 3.108589 2.899623 3.106096 11 12 13 14 15 11 H 0.000000 12 H 1.765573 0.000000 13 H 1.770480 1.766532 0.000000 14 C 3.314454 3.296184 4.062409 0.000000 15 H 3.131273 3.564282 4.308303 1.096324 0.000000 16 H 4.313171 4.317646 4.936404 1.096555 1.768239 17 H 3.656604 3.165079 4.340408 1.096351 1.772920 18 C 3.313189 4.055715 3.342551 3.090119 3.326030 19 C 4.647809 5.291323 4.703763 3.568704 3.865192 20 C 5.641747 6.498877 5.695300 4.871573 5.010250 21 C 5.618357 6.722290 5.651038 5.636237 5.619261 22 C 4.584781 5.815185 4.589726 5.357107 5.271880 23 C 3.291023 4.427118 3.284707 4.204411 4.197362 24 H 2.634192 3.891223 2.577619 4.439890 4.366925 25 H 4.993719 6.342045 4.979707 6.253012 6.080939 26 H 6.612858 7.777118 6.645719 6.675086 6.611397 27 H 6.649019 7.432053 6.713611 5.500007 5.673133 28 H 5.124255 5.495967 5.194412 3.293161 3.776174 29 C 7.034817 5.844458 6.213926 5.394514 6.488173 30 H 7.686658 6.416877 6.668346 6.369017 7.453510 31 H 7.749911 6.567093 7.099955 5.723099 6.809680 32 H 6.843012 5.884395 6.009936 5.163469 6.245629 33 H 6.376819 4.845304 5.727597 5.083414 6.078368 34 H 4.050829 2.546124 3.557647 3.357291 4.223417 16 17 18 19 20 16 H 0.000000 17 H 1.767532 0.000000 18 C 3.284637 4.050540 0.000000 19 C 3.305957 4.582013 1.408607 0.000000 20 C 4.558103 5.919486 2.447757 1.395066 0.000000 21 C 5.540366 6.694380 2.831266 2.417172 1.396608 22 C 5.536605 6.357319 2.446612 2.782421 2.412787 23 C 4.556750 5.132193 1.406586 2.403148 2.784294 24 H 5.016680 5.233535 2.163768 3.396976 3.871705 25 H 6.522112 7.221861 3.426295 3.869727 3.400134 26 H 6.526700 7.744730 3.918346 3.403508 2.158376 27 H 4.993216 6.525154 3.427982 2.154960 1.087311 28 H 2.742763 4.218706 2.167141 1.088910 2.140758 29 C 5.255602 5.131286 6.081479 6.156019 7.314585 30 H 6.297515 6.095573 6.822147 6.949598 8.046831 31 H 5.440821 5.380198 6.746451 6.682013 7.833061 32 H 4.916456 5.125217 5.409467 5.332007 6.402327 33 H 5.291431 4.439010 6.511218 6.958028 8.281039 34 H 3.950177 2.838564 4.713508 5.493297 6.853014 21 22 23 24 25 21 C 0.000000 22 C 1.395049 0.000000 23 C 2.418429 1.396920 0.000000 24 H 3.394465 2.142740 1.087608 0.000000 25 H 2.156039 1.087324 2.155788 2.460296 0.000000 26 H 1.087080 2.157441 3.405040 4.290483 2.487024 27 H 2.157456 3.399889 3.871589 4.959016 4.301175 28 H 3.394106 3.871113 3.398164 4.310668 4.958436 29 C 8.283373 8.243157 7.229122 7.503158 9.157423 30 H 8.938239 8.854660 7.865531 8.079123 9.712466 31 H 8.910607 8.974583 7.983306 8.320116 9.936599 32 H 7.396573 7.464539 6.563536 6.955159 8.400117 33 H 9.123769 8.807226 7.572414 7.583994 9.648542 34 H 7.495352 6.962237 5.626632 5.491313 7.730415 26 27 28 29 30 26 H 0.000000 27 H 2.487891 0.000000 28 H 4.289471 2.458254 0.000000 29 C 9.220651 7.623265 5.526432 0.000000 30 H 9.846800 8.366751 6.398705 1.098876 0.000000 31 H 9.832118 8.033835 5.916072 1.098478 1.759876 32 H 8.291047 6.656713 4.701769 1.093751 1.771601 33 H 10.158134 8.779259 6.442597 2.200555 2.585618 34 H 8.572097 7.554934 5.243681 3.492619 4.106690 31 32 33 34 31 H 0.000000 32 H 1.772840 0.000000 33 H 2.533995 3.110979 0.000000 34 H 4.132046 3.807748 2.330020 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0188281 0.3297467 0.3024194 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6522004194 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000007 0.000075 -0.000029 Rot= 1.000000 -0.000003 0.000005 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) = -796.937233947 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 0.001587013 0.003162712 -0.001367125 2 6 -0.002352905 -0.005718205 0.001901430 3 6 0.000467577 0.006361959 0.000273534 4 1 0.000303110 -0.003809174 -0.000805288 5 6 0.000000798 -0.000000711 0.000000230 6 1 -0.000000140 -0.000000288 0.000001062 7 1 -0.000000284 0.000000574 0.000001010 8 1 0.000000238 0.000000073 0.000000644 9 14 -0.000000837 0.000000838 -0.000002727 10 6 -0.000000610 -0.000003293 -0.000002634 11 1 -0.000000243 0.000001982 -0.000001378 12 1 -0.000000270 0.000000635 -0.000000969 13 1 -0.000000708 0.000001582 -0.000000183 14 6 -0.000001694 -0.000000404 0.000000470 15 1 0.000000366 0.000001166 -0.000002544 16 1 0.000001047 -0.000001876 -0.000000782 17 1 0.000000460 0.000000190 -0.000001383 18 6 -0.000004160 -0.000000568 0.000005559 19 6 0.000000534 0.000001481 -0.000002033 20 6 -0.000000425 -0.000000211 -0.000000081 21 6 -0.000001844 0.000001881 0.000001718 22 6 -0.000000080 0.000001552 0.000000457 23 6 0.000001260 0.000000016 -0.000001672 24 1 -0.000001571 0.000002015 0.000000081 25 1 -0.000001465 0.000001786 0.000000497 26 1 -0.000001198 0.000001205 0.000001084 27 1 -0.000000448 0.000000597 0.000001159 28 1 -0.000000276 0.000000605 0.000000553 29 6 0.000000443 -0.000000996 0.000000652 30 1 0.000001229 -0.000001645 0.000001016 31 1 0.000001465 -0.000001842 0.000000345 32 1 0.000001179 -0.000001336 0.000000207 33 1 0.000001099 -0.000001230 -0.000001405 34 1 0.000001339 -0.000001067 -0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361959 RMS 0.001049081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003043493 RMS 0.000364896 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.38D-08 DEPred=-7.61D-09 R= 3.13D+00 Trust test= 3.13D+00 RLast= 5.23D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00091 0.00100 0.00171 0.00180 0.00256 Eigenvalues --- 0.00281 0.01069 0.01489 0.01914 0.02013 Eigenvalues --- 0.02077 0.02114 0.02141 0.02143 0.02151 Eigenvalues --- 0.02170 0.02466 0.02821 0.03028 0.03287 Eigenvalues --- 0.03748 0.04042 0.04294 0.04933 0.05298 Eigenvalues --- 0.05428 0.05490 0.05647 0.05799 0.05833 Eigenvalues --- 0.07132 0.07259 0.09093 0.11841 0.12693 Eigenvalues --- 0.13886 0.14400 0.15631 0.15819 0.15964 Eigenvalues --- 0.15981 0.15994 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16063 0.16074 0.16173 0.16212 Eigenvalues --- 0.16289 0.16293 0.16528 0.16943 0.17378 Eigenvalues --- 0.18777 0.19748 0.19959 0.19984 0.21289 Eigenvalues --- 0.21998 0.22027 0.23443 0.24097 0.24735 Eigenvalues --- 0.28575 0.32113 0.32722 0.33816 0.33864 Eigenvalues --- 0.33914 0.33990 0.34080 0.34091 0.34098 Eigenvalues --- 0.34106 0.34138 0.34237 0.34474 0.34589 Eigenvalues --- 0.34630 0.34763 0.34925 0.34994 0.35098 Eigenvalues --- 0.35124 0.35129 0.35153 0.41342 0.41461 Eigenvalues --- 0.44807 0.45534 0.46280 0.46345 0.59031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.40961683D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33286 -0.51868 0.08550 0.20772 -0.10739 Iteration 1 RMS(Cart)= 0.00011641 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53234 0.00000 0.00000 0.00000 0.00000 2.53234 R2 2.84068 0.00000 0.00000 0.00000 0.00000 2.84068 R3 2.06169 0.00000 0.00000 0.00000 0.00000 2.06170 R4 2.87072 0.00000 0.00002 0.00000 0.00002 2.87074 R5 2.06309 0.00000 -0.00001 0.00000 -0.00001 2.06308 R6 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 R7 2.92120 0.00000 0.00000 0.00000 0.00000 2.92120 R8 3.62571 0.00000 -0.00001 0.00000 -0.00001 3.62571 R9 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R10 2.07161 0.00000 0.00000 0.00000 0.00000 2.07160 R11 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R12 3.58145 0.00000 0.00000 0.00000 0.00000 3.58144 R13 3.58091 0.00000 0.00000 0.00000 0.00000 3.58091 R14 3.58257 0.00000 0.00000 0.00000 0.00000 3.58257 R15 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R16 2.07210 0.00000 0.00000 0.00000 0.00000 2.07209 R17 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R20 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R21 2.66188 0.00000 0.00000 0.00000 0.00000 2.66189 R22 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 R32 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R33 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R34 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A1 2.21987 0.00000 0.00001 0.00001 0.00001 2.21988 A2 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05382 A3 2.00924 0.00000 -0.00001 0.00000 -0.00001 2.00923 A4 2.21192 0.00004 -0.00003 0.00001 -0.00003 2.21189 A5 2.02883 0.00013 0.00001 0.00000 0.00001 2.02884 A6 2.03760 -0.00004 0.00002 0.00000 0.00002 2.03762 A7 1.89699 0.00003 -0.00003 0.00000 -0.00002 1.89697 A8 1.95267 -0.00034 0.00001 0.00000 0.00001 1.95268 A9 1.94406 0.00038 0.00000 -0.00001 -0.00001 1.94405 A10 1.89909 -0.00103 0.00000 0.00001 0.00001 1.89910 A11 1.80671 0.00106 0.00001 0.00000 0.00001 1.80672 A12 1.95726 -0.00004 0.00001 0.00000 0.00001 1.95727 A13 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A14 1.94442 0.00000 -0.00001 0.00001 -0.00001 1.94441 A15 1.93824 0.00000 0.00001 0.00000 0.00000 1.93824 A16 1.88643 0.00000 0.00001 0.00000 0.00001 1.88644 A17 1.86867 0.00000 0.00000 0.00000 0.00000 1.86867 A18 1.88190 0.00000 -0.00001 0.00000 0.00000 1.88190 A19 1.93006 0.00000 0.00001 0.00000 0.00001 1.93007 A20 1.90288 0.00000 -0.00001 0.00000 -0.00002 1.90286 A21 1.89817 0.00000 -0.00001 0.00000 -0.00002 1.89815 A22 1.91132 0.00000 0.00000 0.00001 0.00001 1.91133 A23 1.91511 0.00000 0.00001 0.00000 0.00001 1.91512 A24 1.90606 0.00000 0.00001 -0.00001 0.00001 1.90606 A25 1.94145 0.00000 -0.00001 -0.00001 -0.00002 1.94143 A26 1.93463 0.00000 0.00000 0.00000 0.00000 1.93463 A27 1.95875 0.00000 0.00001 0.00001 0.00002 1.95877 A28 1.87169 0.00000 -0.00001 0.00000 0.00000 1.87169 A29 1.87981 0.00000 0.00000 0.00000 0.00000 1.87981 A30 1.87368 0.00000 0.00000 0.00000 0.00001 1.87369 A31 1.93824 0.00000 0.00003 0.00001 0.00004 1.93828 A32 1.94638 0.00000 -0.00002 -0.00001 -0.00003 1.94635 A33 1.94196 0.00000 0.00000 0.00001 0.00000 1.94196 A34 1.87593 0.00000 0.00000 0.00000 0.00000 1.87593 A35 1.88342 0.00000 0.00000 0.00000 0.00000 1.88342 A36 1.87480 0.00000 -0.00001 0.00000 -0.00001 1.87479 A37 2.10336 -0.00001 -0.00001 -0.00002 -0.00003 2.10334 A38 2.13397 0.00001 0.00001 0.00002 0.00003 2.13399 A39 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A40 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A41 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09383 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A54 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 A55 1.93688 0.00000 0.00000 0.00000 -0.00001 1.93687 A56 1.93548 0.00000 0.00000 0.00000 0.00000 1.93547 A57 1.96423 0.00000 0.00001 0.00000 0.00001 1.96424 A58 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A59 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A60 1.88385 0.00000 0.00000 0.00000 0.00000 1.88385 D1 -0.08831 0.00077 0.00003 -0.00001 0.00002 -0.08829 D2 -3.12033 -0.00077 0.00000 0.00000 0.00000 -3.12033 D3 3.07924 0.00077 0.00003 -0.00001 0.00002 3.07926 D4 0.04722 -0.00077 -0.00001 0.00001 0.00000 0.04722 D5 2.06258 0.00000 -0.00010 0.00001 -0.00009 2.06249 D6 -2.15978 0.00000 -0.00011 0.00001 -0.00010 -2.15987 D7 -0.04754 0.00000 -0.00010 0.00001 -0.00009 -0.04763 D8 -1.10441 0.00000 -0.00010 0.00001 -0.00009 -1.10449 D9 0.95642 0.00000 -0.00010 0.00001 -0.00009 0.95633 D10 3.06866 0.00000 -0.00010 0.00001 -0.00009 3.06857 D11 0.78540 -0.00304 0.00000 0.00000 0.00000 0.78540 D12 -1.31206 -0.00157 0.00001 -0.00001 0.00000 -1.31206 D13 2.76495 -0.00156 -0.00001 0.00000 -0.00001 2.76494 D14 -2.46626 -0.00150 0.00004 -0.00002 0.00002 -2.46623 D15 1.71948 -0.00002 0.00004 -0.00002 0.00002 1.71950 D16 -0.48670 -0.00001 0.00003 -0.00002 0.00001 -0.48669 D17 1.03305 -0.00036 -0.00007 0.00001 -0.00006 1.03299 D18 3.13890 -0.00036 -0.00006 0.00001 -0.00006 3.13884 D19 -1.04617 -0.00036 -0.00008 0.00001 -0.00007 -1.04623 D20 -1.06317 0.00050 -0.00005 0.00000 -0.00005 -1.06322 D21 1.04267 0.00050 -0.00004 0.00000 -0.00004 1.04263 D22 3.14079 0.00050 -0.00005 0.00001 -0.00005 3.14074 D23 -3.05115 -0.00015 -0.00006 -0.00001 -0.00007 -3.05122 D24 -0.94531 -0.00015 -0.00005 -0.00001 -0.00006 -0.94537 D25 1.15281 -0.00015 -0.00006 0.00000 -0.00007 1.15274 D26 1.12316 -0.00032 -0.00008 0.00001 -0.00007 1.12310 D27 -0.97921 -0.00032 -0.00007 0.00000 -0.00007 -0.97928 D28 -3.05598 -0.00032 -0.00007 0.00001 -0.00006 -3.05604 D29 -3.12460 0.00047 -0.00010 0.00001 -0.00010 -3.12470 D30 1.05621 0.00047 -0.00010 0.00000 -0.00010 1.05611 D31 -1.02055 0.00047 -0.00010 0.00001 -0.00009 -1.02064 D32 -1.08049 -0.00015 -0.00009 0.00002 -0.00007 -1.08057 D33 3.10032 -0.00015 -0.00009 0.00001 -0.00008 3.10024 D34 1.02355 -0.00015 -0.00009 0.00002 -0.00007 1.02348 D35 3.13266 0.00000 0.00009 0.00002 0.00011 3.13276 D36 -1.06968 0.00000 0.00007 0.00002 0.00009 -1.06959 D37 1.02518 0.00000 0.00009 0.00002 0.00011 1.02529 D38 -1.05321 0.00000 0.00008 0.00002 0.00010 -1.05311 D39 1.02764 0.00000 0.00006 0.00002 0.00008 1.02772 D40 3.12250 0.00000 0.00008 0.00002 0.00010 3.12260 D41 1.03875 0.00000 0.00010 0.00002 0.00012 1.03886 D42 3.11959 0.00000 0.00008 0.00002 0.00010 3.11969 D43 -1.06873 0.00000 0.00010 0.00002 0.00012 -1.06861 D44 3.11455 0.00000 0.00020 0.00002 0.00022 3.11477 D45 -1.07678 0.00000 0.00021 0.00001 0.00023 -1.07655 D46 1.01617 0.00000 0.00018 0.00001 0.00020 1.01637 D47 1.00070 0.00000 0.00020 0.00002 0.00021 1.00092 D48 3.09256 0.00000 0.00021 0.00001 0.00022 3.09278 D49 -1.09767 0.00000 0.00018 0.00001 0.00019 -1.09748 D50 -1.09679 0.00000 0.00018 0.00001 0.00019 -1.09660 D51 0.99506 0.00000 0.00019 0.00001 0.00020 0.99526 D52 3.08802 0.00000 0.00016 0.00001 0.00017 3.08818 D53 1.08975 0.00000 0.00007 0.00001 0.00008 1.08983 D54 -2.04820 0.00000 0.00010 0.00003 0.00013 -2.04807 D55 -3.08019 0.00000 0.00008 0.00001 0.00009 -3.08011 D56 0.06505 0.00000 0.00011 0.00003 0.00013 0.06518 D57 -0.98503 0.00000 0.00009 0.00002 0.00011 -0.98492 D58 2.16021 0.00000 0.00012 0.00003 0.00015 2.16037 D59 -3.13727 0.00000 0.00004 0.00002 0.00006 -3.13721 D60 0.00607 0.00000 0.00006 0.00000 0.00006 0.00613 D61 0.00085 0.00000 0.00001 0.00001 0.00002 0.00087 D62 -3.13899 0.00000 0.00003 -0.00001 0.00002 -3.13897 D63 3.13844 0.00000 -0.00005 0.00000 -0.00005 3.13839 D64 -0.00442 0.00000 -0.00005 -0.00002 -0.00007 -0.00449 D65 0.00038 0.00000 -0.00002 0.00001 -0.00001 0.00038 D66 3.14070 0.00000 -0.00002 -0.00001 -0.00003 3.14067 D67 -0.00121 0.00000 0.00001 -0.00003 -0.00002 -0.00123 D68 -3.14137 0.00000 0.00001 -0.00002 -0.00001 -3.14138 D69 3.13865 0.00000 -0.00001 -0.00001 -0.00002 3.13864 D70 -0.00151 0.00000 -0.00001 0.00001 0.00000 -0.00151 D71 0.00032 0.00000 -0.00002 0.00002 0.00001 0.00032 D72 -3.14069 0.00000 -0.00001 0.00001 0.00000 -3.14069 D73 3.14047 0.00000 -0.00001 0.00001 0.00000 3.14047 D74 -0.00053 0.00000 -0.00001 -0.00001 -0.00001 -0.00054 D75 0.00089 0.00000 0.00001 0.00000 0.00001 0.00090 D76 -3.14089 0.00000 0.00001 -0.00001 0.00000 -3.14089 D77 -3.14129 0.00000 0.00000 0.00002 0.00002 -3.14127 D78 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D79 -0.00126 0.00000 0.00001 -0.00002 -0.00001 -0.00126 D80 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D81 3.14053 0.00000 0.00001 -0.00001 0.00000 3.14053 D82 0.00020 0.00000 0.00000 0.00001 0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.136603D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5191 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1016 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5458 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9186 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8952 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8949 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -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) 1.4066 -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) 1.395 -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) 1.0985 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.1891 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.6749 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.1209 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7336 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.2434 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.746 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6898 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.8799 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.3867 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 108.8096 -DE/DX = -0.001 ! ! A11 A(4,3,9) 103.5168 -DE/DX = 0.0011 ! ! A12 A(5,3,9) 112.1429 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.2186 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.407 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0531 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0847 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0671 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8252 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5842 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0267 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7571 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5108 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7278 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.209 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2372 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8459 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2283 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2401 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7051 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.354 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0529 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5194 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.266 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4826 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9119 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4182 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5139 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2673 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2186 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6302 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8438 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5259 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9599 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9679 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0721 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6023 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1768 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2209 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0421 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0698 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8881 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5469 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7992 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6539 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.9749 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.8946 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.542 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4336 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.798 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9367 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -5.0599 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) -178.7817 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) 176.4275 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) 2.7057 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 118.177 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -123.7461 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -2.724 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -63.2779 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 54.7991 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 175.8212 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.9998 -DE/DX = -0.003 ! ! D12 D(1,2,3,5) -75.1753 -DE/DX = -0.0016 ! ! D13 D(1,2,3,9) 158.4199 -DE/DX = -0.0016 ! ! D14 D(34,2,3,4) -141.306 -DE/DX = -0.0015 ! ! D15 D(34,2,3,5) 98.5188 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -27.8859 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.1896 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 179.8456 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -59.9411 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -60.9154 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 59.7405 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) 179.9539 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.8181 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.1622 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.0512 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 64.3525 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.1045 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.0945 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -179.0264 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 60.5166 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -58.4734 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.9077 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.6353 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.6453 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 179.488 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.2883 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.7384 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.3445 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.8792 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.906 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.5158 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.7395 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.2338 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.4506 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.6949 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.2224 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.3361 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1907 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.8921 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.8416 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.013 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.9302 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.4379 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.3531 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.4822 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.7268 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.4379 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.7711 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7525 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3479 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0487 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8509 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8194 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2535 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0219 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.949 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0693 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9872 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8316 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0863 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0181 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9481 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9359 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0303 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0511 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.96 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9827 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0062 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0719 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9998 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9391 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00818256 RMS(Int)= 0.00511563 Iteration 2 RMS(Cart)= 0.00012609 RMS(Int)= 0.00511547 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511547 Iteration 1 RMS(Cart)= 0.00496449 RMS(Int)= 0.00309350 Iteration 2 RMS(Cart)= 0.00300921 RMS(Int)= 0.00344337 Iteration 3 RMS(Cart)= 0.00182256 RMS(Int)= 0.00393189 Iteration 4 RMS(Cart)= 0.00110325 RMS(Int)= 0.00429542 Iteration 5 RMS(Cart)= 0.00066759 RMS(Int)= 0.00453392 Iteration 6 RMS(Cart)= 0.00040389 RMS(Int)= 0.00468385 Iteration 7 RMS(Cart)= 0.00024431 RMS(Int)= 0.00477641 Iteration 8 RMS(Cart)= 0.00014777 RMS(Int)= 0.00483303 Iteration 9 RMS(Cart)= 0.00008938 RMS(Int)= 0.00486749 Iteration 10 RMS(Cart)= 0.00005406 RMS(Int)= 0.00488842 Iteration 11 RMS(Cart)= 0.00003269 RMS(Int)= 0.00490110 Iteration 12 RMS(Cart)= 0.00001977 RMS(Int)= 0.00490879 Iteration 13 RMS(Cart)= 0.00001196 RMS(Int)= 0.00491343 Iteration 14 RMS(Cart)= 0.00000723 RMS(Int)= 0.00491625 Iteration 15 RMS(Cart)= 0.00000437 RMS(Int)= 0.00491795 Iteration 16 RMS(Cart)= 0.00000265 RMS(Int)= 0.00491898 Iteration 17 RMS(Cart)= 0.00000160 RMS(Int)= 0.00491960 Iteration 18 RMS(Cart)= 0.00000097 RMS(Int)= 0.00491998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073261 -0.011674 -0.136297 2 6 0 0.120400 0.533799 1.086856 3 6 0 1.240985 0.387654 2.102109 4 1 0 2.197925 0.612957 1.604933 5 6 0 1.280227 -1.020719 2.738149 6 1 0 1.429106 -1.795772 1.977156 7 1 0 2.089267 -1.105460 3.473022 8 1 0 0.337267 -1.248506 3.249300 9 14 0 1.148481 1.777649 3.421411 10 6 0 -0.437012 1.618114 4.447388 11 1 0 -0.496454 2.402590 5.211151 12 1 0 -1.324845 1.715845 3.811366 13 1 0 -0.505200 0.650392 4.957506 14 6 0 1.171325 3.459743 2.549156 15 1 0 1.092267 4.279676 3.272613 16 1 0 2.099482 3.607267 1.984178 17 1 0 0.338523 3.552401 1.842162 18 6 0 2.661256 1.642796 4.556066 19 6 0 3.960885 1.805026 4.037574 20 6 0 5.090474 1.705482 4.850180 21 6 0 4.947439 1.440335 6.213909 22 6 0 3.671659 1.276280 6.753943 23 6 0 2.546308 1.376220 5.932368 24 1 0 1.562560 1.244402 6.377070 25 1 0 3.551458 1.070261 7.814784 26 1 0 5.825197 1.362869 6.850528 27 1 0 6.081160 1.835733 4.421432 28 1 0 4.099309 2.015205 2.978144 29 6 0 1.163410 -0.777942 -0.832167 30 1 0 0.846370 -1.808668 -1.043620 31 1 0 1.405145 -0.322016 -1.801917 32 1 0 2.084001 -0.825431 -0.243479 33 1 0 -0.840888 0.123135 -0.716340 34 1 0 -0.796162 1.017004 1.430828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340099 0.000000 3 C 2.556072 1.519148 0.000000 4 H 2.817133 2.142611 1.101671 0.000000 5 C 3.276793 2.547252 1.545833 2.189804 0.000000 6 H 3.080260 2.816425 2.195075 2.555701 1.096350 7 H 4.276427 3.501057 2.197356 2.540575 1.096250 8 H 3.614100 2.810660 2.193120 3.103391 1.096512 9 Si 4.124932 2.838004 1.918646 2.399466 2.883586 10 C 4.891498 3.574860 3.135289 4.004096 3.582436 11 H 5.894781 4.569759 4.092042 4.844304 4.581635 12 H 4.530238 3.302865 3.356953 4.300536 3.927719 13 H 5.169117 3.922614 3.357303 4.306742 3.302409 14 C 4.524173 3.435683 3.105227 3.170120 4.485768 15 H 5.574471 4.444509 4.066944 4.177137 5.330588 16 H 4.658189 3.764062 3.334191 3.019836 4.760032 17 H 4.085008 3.119299 3.301156 3.486257 4.754264 18 C 5.608320 4.440861 3.100719 3.159815 3.508044 19 C 5.986252 5.007203 3.626682 3.232151 4.106003 20 C 7.279148 6.343271 4.909901 4.482419 5.139146 21 C 8.135789 7.099915 5.634966 5.430198 5.620155 22 C 7.879257 6.728937 5.323287 5.396684 5.207855 23 C 6.698575 5.483949 4.165575 4.408020 4.189429 24 H 6.798506 5.529118 4.371809 4.855482 4.295606 25 H 8.745749 7.571326 6.199911 6.372083 5.941625 26 H 9.153680 8.151809 6.671846 6.421507 6.576466 27 H 7.764062 6.953064 5.559091 4.950492 5.834528 28 H 5.478781 4.647930 3.403876 2.732631 4.149897 29 C 1.503272 2.547780 3.158261 2.990698 3.580467 30 H 2.156414 3.248555 3.856833 3.834814 3.887270 31 H 2.155114 3.275362 3.971398 3.620677 4.595214 32 H 2.171811 2.733684 2.772009 2.344902 3.094236 33 H 1.091005 2.084282 3.513947 3.855206 4.212009 34 H 2.066387 1.091737 2.235322 3.026239 3.189482 6 7 8 9 10 6 H 0.000000 7 H 1.774813 0.000000 8 H 1.763509 1.772010 0.000000 9 Si 3.864449 3.033160 3.137723 0.000000 10 C 4.608585 3.840485 3.201942 1.895222 0.000000 11 H 5.638506 4.691850 4.227819 2.509887 1.096481 12 H 4.824938 4.441891 3.444693 2.504641 1.096505 13 H 4.313670 3.466694 2.689522 2.522886 1.096063 14 C 5.292833 4.747339 4.832542 1.894939 3.095421 15 H 6.221153 5.480316 5.579549 2.507079 3.286747 16 H 5.444473 4.942322 5.318314 2.513473 4.056838 17 H 5.459904 5.236457 5.002874 2.509942 3.336184 18 C 4.471322 3.008831 3.932962 1.895815 3.100271 19 C 4.860141 3.506080 4.803753 2.879240 4.420902 20 C 5.823973 4.336496 5.820811 4.193554 5.542830 21 C 6.387577 4.707726 6.105118 4.726935 5.669613 22 C 6.106082 4.352136 5.456669 4.209936 4.724216 23 C 5.191665 3.523635 4.355216 2.901719 3.341238 24 H 5.349739 3.772633 4.183166 3.031787 2.803857 25 H 6.840792 5.071751 6.045771 5.057314 5.248561 26 H 7.283707 5.608687 7.064383 5.813997 6.712339 27 H 6.387795 5.048297 6.624103 5.033363 6.521855 28 H 4.759780 3.744826 4.987815 2.993377 4.784826 29 C 2.999811 4.415783 4.190742 4.962278 6.014660 30 H 3.076497 4.737019 4.359143 5.734932 6.598566 31 H 4.056344 5.376504 5.245336 5.635391 6.797901 32 H 2.510312 3.727040 3.928050 4.591584 5.859236 33 H 4.011234 5.257947 4.358411 4.880163 5.390934 34 H 3.627947 4.123240 3.118338 2.884898 3.096765 11 12 13 14 15 11 H 0.000000 12 H 1.765573 0.000000 13 H 1.770483 1.766535 0.000000 14 C 3.314404 3.296243 4.062430 0.000000 15 H 3.131360 3.564536 4.308418 1.096326 0.000000 16 H 4.313176 4.317651 4.936411 1.096558 1.768243 17 H 3.656411 3.165043 4.340379 1.096352 1.772922 18 C 3.313240 4.055726 3.342523 3.090126 3.325976 19 C 4.647821 5.291319 4.703760 3.568630 3.864974 20 C 5.641811 6.498889 5.695287 4.871536 5.010075 21 C 5.618491 6.722326 5.651002 5.636263 5.619203 22 C 4.584970 5.815241 4.589670 5.357183 5.271936 23 C 3.291199 4.427169 3.284643 4.204494 4.197451 24 H 2.634446 3.891298 2.577525 4.440014 4.367118 25 H 4.993957 6.342119 4.979639 6.253119 6.081060 26 H 6.613007 7.777159 6.645681 6.675118 6.611344 27 H 6.649060 7.432057 6.713609 5.499937 5.672892 28 H 5.124200 5.495936 5.194428 3.292994 3.775824 29 C 7.027989 5.828617 6.192311 5.421383 6.514122 30 H 7.658984 6.380223 6.624744 6.385123 7.467146 31 H 7.760328 6.566176 7.091177 5.769594 6.857428 32 H 6.843381 5.875379 5.994352 5.195624 6.277624 33 H 6.360008 4.824008 5.708171 5.083839 6.076650 34 H 4.037389 2.536699 3.557600 3.329960 4.195636 16 17 18 19 20 16 H 0.000000 17 H 1.767529 0.000000 18 C 3.284713 4.050550 0.000000 19 C 3.305953 4.581993 1.408612 0.000000 20 C 4.558155 5.919487 2.447760 1.395066 0.000000 21 C 5.540494 6.694409 2.831266 2.417173 1.396611 22 C 5.536777 6.357367 2.446612 2.782424 2.412792 23 C 4.556910 5.132239 1.406586 2.403154 2.784300 24 H 5.016863 5.233595 2.163772 3.396984 3.871714 25 H 6.522315 7.221925 3.426296 3.869732 3.400140 26 H 6.526839 7.744765 3.918347 3.403509 2.158378 27 H 4.993225 6.525142 3.427987 2.154962 1.087313 28 H 2.742614 4.218642 2.167146 1.088912 2.140760 29 C 5.295101 5.156001 6.093979 6.181583 7.340184 30 H 6.330103 6.109559 6.823701 6.969757 8.068367 31 H 5.500535 5.424767 6.772167 6.719804 7.870374 32 H 4.960998 5.153834 5.427799 5.363713 6.433488 33 H 5.298844 4.438108 6.509428 6.963151 8.286798 34 H 3.924336 2.808014 4.702389 5.481386 6.842400 21 22 23 24 25 21 C 0.000000 22 C 1.395051 0.000000 23 C 2.418431 1.396921 0.000000 24 H 3.394469 2.142743 1.087610 0.000000 25 H 2.156042 1.087325 2.155789 2.460298 0.000000 26 H 1.087080 2.157442 3.405042 4.290487 2.487026 27 H 2.157461 3.399896 3.871597 4.959026 4.301183 28 H 3.394110 3.871118 3.398169 4.310676 4.958442 29 C 8.299809 8.249861 7.232687 7.498153 9.159061 30 H 8.946872 8.848793 7.854789 8.056103 9.699333 31 H 8.939083 8.994130 8.000340 8.329122 9.951183 32 H 7.418277 7.476748 6.572829 6.956132 8.407300 33 H 9.125136 8.803292 7.566283 7.572995 9.642087 34 H 7.486389 6.954437 5.618274 5.484576 7.723958 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289475 2.458257 0.000000 29 C 9.237919 7.656101 5.562341 0.000000 30 H 9.857228 8.399493 6.432589 1.098919 0.000000 31 H 9.861060 8.077814 5.964068 1.098508 1.759938 32 H 8.313251 6.694809 4.744421 1.093754 1.771641 33 H 10.160272 8.788882 6.452494 2.200583 2.585695 34 H 8.563595 7.543977 5.230317 3.490401 4.099418 31 32 33 34 31 H 0.000000 32 H 1.772852 0.000000 33 H 2.534028 3.111005 0.000000 34 H 4.133929 3.806995 2.326228 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0219449 0.3292441 0.3022050 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7812625931 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.005034 0.004372 -0.002524 Rot= 1.000000 -0.000144 0.000211 0.000049 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) = -796.936365015 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 0.001949437 0.003313552 -0.001779121 2 6 -0.003972143 -0.009303003 0.002410850 3 6 -0.000255982 0.010793542 0.001822327 4 1 0.001103136 -0.007069940 -0.001459193 5 6 0.001198324 0.000610220 -0.001641646 6 1 0.000025107 -0.000193478 0.000149131 7 1 0.000006429 0.000030798 -0.000072628 8 1 0.000003120 0.000410074 -0.000180797 9 14 -0.000693424 -0.000448768 0.000951466 10 6 0.000017665 0.000274040 0.000198464 11 1 -0.000096796 -0.000012419 0.000048564 12 1 0.000000262 -0.000004056 -0.000001492 13 1 0.000021794 -0.000010212 -0.000007032 14 6 0.000036613 -0.000076617 -0.000151481 15 1 0.000018810 -0.000054056 0.000020527 16 1 0.000014673 0.000053595 -0.000015489 17 1 0.000013664 0.000017628 0.000014070 18 6 0.000007674 0.000077654 0.000003296 19 6 -0.000003803 -0.000016757 0.000048272 20 6 0.000017004 -0.000008296 -0.000006056 21 6 0.000001322 0.000003116 -0.000006430 22 6 -0.000003981 -0.000006192 -0.000004765 23 6 0.000013913 -0.000007739 0.000008256 24 1 0.000001399 0.000013034 0.000000741 25 1 -0.000000019 0.000001834 0.000001809 26 1 0.000000070 0.000004116 0.000000687 27 1 0.000001560 -0.000000326 0.000003333 28 1 0.000027371 0.000010751 -0.000003044 29 6 0.000161690 0.000237690 -0.000081113 30 1 -0.000070712 0.000044273 0.000004276 31 1 0.000014012 -0.000042878 -0.000005704 32 1 -0.000024858 0.000099703 0.000073775 33 1 0.000039326 0.000127339 -0.000103387 34 1 0.000427343 0.001131777 -0.000240468 ------------------------------------------------------------------- Cartesian Forces: Max 0.010793542 RMS 0.001736281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004822914 RMS 0.000631906 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 --- 0.00091 0.00099 0.00171 0.00180 0.00256 Eigenvalues --- 0.00281 0.01071 0.01489 0.01914 0.02013 Eigenvalues --- 0.02077 0.02114 0.02141 0.02143 0.02151 Eigenvalues --- 0.02171 0.02467 0.02818 0.03027 0.03282 Eigenvalues --- 0.03710 0.04063 0.04287 0.04929 0.05320 Eigenvalues --- 0.05430 0.05493 0.05652 0.05799 0.05834 Eigenvalues --- 0.07132 0.07259 0.09096 0.11840 0.12676 Eigenvalues --- 0.13880 0.14397 0.15626 0.15818 0.15963 Eigenvalues --- 0.15981 0.15994 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16061 0.16072 0.16163 0.16207 Eigenvalues --- 0.16261 0.16291 0.16512 0.16940 0.17404 Eigenvalues --- 0.18772 0.19748 0.19959 0.19983 0.21293 Eigenvalues --- 0.21998 0.22028 0.23443 0.24099 0.24737 Eigenvalues --- 0.28574 0.32111 0.32719 0.33816 0.33864 Eigenvalues --- 0.33914 0.33990 0.34079 0.34091 0.34098 Eigenvalues --- 0.34105 0.34138 0.34237 0.34474 0.34589 Eigenvalues --- 0.34630 0.34763 0.34924 0.34994 0.35098 Eigenvalues --- 0.35124 0.35129 0.35153 0.41342 0.41461 Eigenvalues --- 0.44807 0.45534 0.46280 0.46345 0.59031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.45875432D-04 EMin= 9.13762676D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02912267 RMS(Int)= 0.00034998 Iteration 2 RMS(Cart)= 0.00056676 RMS(Int)= 0.00005261 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005261 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53242 0.00011 0.00000 -0.00028 -0.00028 2.53214 R2 2.84077 -0.00012 0.00000 0.00013 0.00013 2.84090 R3 2.06170 0.00004 0.00000 -0.00005 -0.00005 2.06165 R4 2.87077 0.00049 0.00000 0.00291 0.00291 2.87368 R5 2.06308 0.00007 0.00000 0.00005 0.00005 2.06314 R6 2.08186 0.00017 0.00000 0.00100 0.00100 2.08285 R7 2.92120 -0.00147 0.00000 -0.00036 -0.00036 2.92084 R8 3.62571 0.00064 0.00000 -0.00064 -0.00064 3.62508 R9 2.07180 0.00004 0.00000 -0.00034 -0.00034 2.07146 R10 2.07161 -0.00005 0.00000 0.00004 0.00004 2.07166 R11 2.07211 -0.00017 0.00000 -0.00021 -0.00021 2.07190 R12 3.58145 0.00016 0.00000 0.00013 0.00013 3.58159 R13 3.58092 0.00001 0.00000 0.00060 0.00060 3.58151 R14 3.58257 0.00008 0.00000 -0.00008 -0.00008 3.58249 R15 2.07205 0.00003 0.00000 -0.00010 -0.00010 2.07195 R16 2.07209 0.00000 0.00000 0.00002 0.00002 2.07211 R17 2.07126 0.00001 0.00000 0.00006 0.00006 2.07132 R18 2.07176 -0.00003 0.00000 0.00006 0.00006 2.07182 R19 2.07219 0.00003 0.00000 -0.00009 -0.00009 2.07210 R20 2.07180 -0.00002 0.00000 0.00003 0.00003 2.07183 R21 2.66189 0.00003 0.00000 -0.00006 -0.00006 2.66183 R22 2.65806 0.00001 0.00000 0.00006 0.00006 2.65812 R23 2.63629 0.00001 0.00000 0.00003 0.00003 2.63632 R24 2.05774 0.00001 0.00000 0.00001 0.00001 2.05776 R25 2.63921 -0.00002 0.00000 -0.00004 -0.00004 2.63917 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63626 0.00000 0.00000 0.00001 0.00001 2.63628 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 0.00000 0.00000 -0.00004 -0.00004 2.63976 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05529 0.00000 0.00000 -0.00002 -0.00002 2.05527 R32 2.07666 -0.00002 0.00000 0.00001 0.00001 2.07667 R33 2.07588 -0.00001 0.00000 -0.00030 -0.00030 2.07558 R34 2.06690 0.00001 0.00000 0.00015 0.00015 2.06705 A1 2.21991 -0.00028 0.00000 -0.00144 -0.00144 2.21847 A2 2.05380 0.00017 0.00000 0.00018 0.00018 2.05398 A3 2.00921 0.00011 0.00000 0.00113 0.00113 2.01034 A4 2.21027 0.00000 0.00000 0.00059 0.00035 2.21062 A5 2.02439 0.00044 0.00000 0.00223 0.00199 2.02638 A6 2.03902 -0.00013 0.00000 0.00238 0.00214 2.04116 A7 1.89595 0.00029 0.00000 0.00118 0.00070 1.89666 A8 1.96205 -0.00072 0.00000 -0.00547 -0.00551 1.95654 A9 1.93294 0.00093 0.00000 0.01180 0.01173 1.94468 A10 1.92832 -0.00248 0.00000 -0.02798 -0.02798 1.90035 A11 1.77628 0.00229 0.00000 0.02645 0.02636 1.80264 A12 1.95880 -0.00008 0.00000 -0.00353 -0.00345 1.95535 A13 1.94113 0.00047 0.00000 0.00294 0.00294 1.94407 A14 1.94441 -0.00003 0.00000 -0.00066 -0.00066 1.94375 A15 1.93825 -0.00066 0.00000 -0.00115 -0.00115 1.93709 A16 1.88645 -0.00014 0.00000 -0.00133 -0.00133 1.88512 A17 1.86867 0.00010 0.00000 -0.00017 -0.00017 1.86850 A18 1.88190 0.00027 0.00000 0.00031 0.00031 1.88220 A19 1.93007 0.00030 0.00000 0.00071 0.00071 1.93078 A20 1.90286 -0.00021 0.00000 -0.00005 -0.00005 1.90281 A21 1.89815 -0.00002 0.00000 0.00085 0.00085 1.89900 A22 1.91134 -0.00002 0.00000 -0.00069 -0.00069 1.91064 A23 1.91512 -0.00012 0.00000 -0.00035 -0.00035 1.91477 A24 1.90606 0.00007 0.00000 -0.00047 -0.00047 1.90559 A25 1.94143 0.00016 0.00000 0.00059 0.00059 1.94202 A26 1.93463 -0.00002 0.00000 -0.00005 -0.00005 1.93457 A27 1.95877 -0.00007 0.00000 -0.00050 -0.00050 1.95828 A28 1.87169 -0.00006 0.00000 0.00028 0.00028 1.87197 A29 1.87981 -0.00004 0.00000 0.00010 0.00010 1.87991 A30 1.87369 0.00002 0.00000 -0.00042 -0.00042 1.87327 A31 1.93828 -0.00010 0.00000 -0.00128 -0.00128 1.93700 A32 1.94635 0.00008 0.00000 0.00042 0.00042 1.94677 A33 1.94196 0.00003 0.00000 0.00108 0.00108 1.94304 A34 1.87593 -0.00001 0.00000 -0.00014 -0.00014 1.87578 A35 1.88342 0.00002 0.00000 -0.00069 -0.00069 1.88273 A36 1.87479 -0.00003 0.00000 0.00059 0.00059 1.87539 A37 2.10334 0.00005 0.00000 0.00066 0.00065 2.10399 A38 2.13399 -0.00001 0.00000 -0.00065 -0.00065 2.13334 A39 2.04585 -0.00004 0.00000 0.00000 0.00000 2.04585 A40 2.12285 0.00003 0.00000 -0.00004 -0.00004 2.12281 A41 2.09167 0.00001 0.00000 0.00010 0.00010 2.09177 A42 2.06867 -0.00004 0.00000 -0.00006 -0.00006 2.06861 A43 2.09369 0.00000 0.00000 0.00005 0.00005 2.09374 A44 2.09384 0.00000 0.00000 0.00000 0.00000 2.09383 A45 2.09566 0.00000 0.00000 -0.00005 -0.00005 2.09561 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A48 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09824 A49 2.09513 0.00001 0.00000 -0.00003 -0.00003 2.09510 A50 2.09561 -0.00001 0.00000 0.00004 0.00004 2.09565 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12139 0.00002 0.00000 0.00003 0.00003 2.12142 A53 2.09089 -0.00001 0.00000 0.00002 0.00002 2.09091 A54 2.07090 -0.00001 0.00000 -0.00005 -0.00005 2.07085 A55 1.93688 -0.00008 0.00000 0.00216 0.00216 1.93904 A56 1.93549 0.00010 0.00000 -0.00143 -0.00143 1.93406 A57 1.96423 -0.00016 0.00000 -0.00119 -0.00119 1.96304 A58 1.85762 0.00000 0.00000 0.00025 0.00025 1.85787 A59 1.88144 0.00013 0.00000 0.00035 0.00035 1.88178 A60 1.88383 0.00003 0.00000 -0.00007 -0.00007 1.88375 D1 -0.11019 0.00102 0.00000 0.01102 0.01102 -0.09917 D2 -3.09843 -0.00138 0.00000 -0.03089 -0.03088 -3.12932 D3 3.05736 0.00120 0.00000 0.01700 0.01700 3.07436 D4 0.06912 -0.00120 0.00000 -0.02490 -0.02490 0.04422 D5 2.06249 0.00008 0.00000 -0.01690 -0.01689 2.04559 D6 -2.15985 0.00009 0.00000 -0.01612 -0.01612 -2.17597 D7 -0.04763 0.00008 0.00000 -0.01806 -0.01806 -0.06569 D8 -1.10449 -0.00010 0.00000 -0.02276 -0.02276 -1.12725 D9 0.95636 -0.00010 0.00000 -0.02199 -0.02199 0.93437 D10 3.06857 -0.00010 0.00000 -0.02392 -0.02392 3.04465 D11 0.87266 -0.00482 0.00000 0.00000 0.00000 0.87266 D12 -1.26688 -0.00141 0.00000 0.03830 0.03831 -1.22857 D13 2.80955 -0.00148 0.00000 0.03790 0.03791 2.84746 D14 -2.42341 -0.00236 0.00000 0.04220 0.04220 -2.38121 D15 1.72023 0.00105 0.00000 0.08050 0.08051 1.80075 D16 -0.48652 0.00098 0.00000 0.08010 0.08011 -0.40641 D17 1.04338 -0.00088 0.00000 -0.00974 -0.00968 1.03371 D18 -3.13395 -0.00076 0.00000 -0.00986 -0.00980 3.13944 D19 -1.03584 -0.00088 0.00000 -0.01070 -0.01063 -1.04647 D20 -1.07780 0.00101 0.00000 0.01248 0.01242 -1.06538 D21 1.02806 0.00113 0.00000 0.01236 0.01229 1.04035 D22 3.12617 0.00101 0.00000 0.01152 0.01146 3.13763 D23 -3.04705 -0.00027 0.00000 -0.00107 -0.00107 -3.04812 D24 -0.94119 -0.00014 0.00000 -0.00119 -0.00119 -0.94239 D25 1.15691 -0.00027 0.00000 -0.00203 -0.00203 1.15489 D26 1.13220 -0.00074 0.00000 -0.00277 -0.00286 1.12934 D27 -0.97018 -0.00077 0.00000 -0.00233 -0.00241 -0.97259 D28 -3.04693 -0.00072 0.00000 -0.00222 -0.00230 -3.04924 D29 -3.13800 0.00116 0.00000 0.01711 0.01720 -3.12080 D30 1.04280 0.00114 0.00000 0.01755 0.01765 1.06045 D31 -1.03395 0.00118 0.00000 0.01766 0.01776 -1.01619 D32 -1.07636 -0.00046 0.00000 -0.00209 -0.00210 -1.07846 D33 3.10445 -0.00048 0.00000 -0.00164 -0.00166 3.10279 D34 1.02770 -0.00044 0.00000 -0.00153 -0.00155 1.02615 D35 3.13276 0.00006 0.00000 0.00808 0.00808 3.14085 D36 -1.06959 0.00008 0.00000 0.00879 0.00879 -1.06081 D37 1.02529 0.00004 0.00000 0.00788 0.00788 1.03317 D38 -1.05311 -0.00003 0.00000 0.00802 0.00802 -1.04509 D39 1.02772 -0.00001 0.00000 0.00872 0.00872 1.03644 D40 3.12260 -0.00005 0.00000 0.00782 0.00782 3.13042 D41 1.03886 -0.00003 0.00000 0.00680 0.00680 1.04566 D42 3.11969 0.00000 0.00000 0.00750 0.00750 3.12719 D43 -1.06861 -0.00004 0.00000 0.00660 0.00660 -1.06201 D44 3.11477 0.00011 0.00000 0.00311 0.00311 3.11788 D45 -1.07655 0.00009 0.00000 0.00234 0.00234 -1.07421 D46 1.01637 0.00013 0.00000 0.00412 0.00412 1.02049 D47 1.00092 -0.00011 0.00000 0.00269 0.00269 1.00361 D48 3.09278 -0.00013 0.00000 0.00193 0.00193 3.09471 D49 -1.09749 -0.00009 0.00000 0.00370 0.00370 -1.09378 D50 -1.09660 0.00001 0.00000 0.00383 0.00383 -1.09277 D51 0.99526 -0.00002 0.00000 0.00306 0.00306 0.99833 D52 3.08818 0.00002 0.00000 0.00484 0.00484 3.09302 D53 1.08983 -0.00018 0.00000 -0.01410 -0.01410 1.07573 D54 -2.04807 -0.00016 0.00000 -0.01677 -0.01677 -2.06484 D55 -3.08011 0.00010 0.00000 -0.01291 -0.01291 -3.09301 D56 0.06518 0.00011 0.00000 -0.01558 -0.01558 0.04960 D57 -0.98492 0.00005 0.00000 -0.01426 -0.01426 -0.99917 D58 2.16037 0.00006 0.00000 -0.01693 -0.01693 2.14344 D59 -3.13721 0.00001 0.00000 -0.00255 -0.00255 -3.13976 D60 0.00613 0.00001 0.00000 -0.00349 -0.00349 0.00263 D61 0.00087 0.00000 0.00000 -0.00001 -0.00001 0.00087 D62 -3.13897 0.00000 0.00000 -0.00095 -0.00095 -3.13993 D63 3.13839 -0.00001 0.00000 0.00277 0.00277 3.14117 D64 -0.00449 -0.00001 0.00000 0.00307 0.00307 -0.00142 D65 0.00038 0.00000 0.00000 0.00018 0.00018 0.00056 D66 3.14067 0.00000 0.00000 0.00048 0.00048 3.14116 D67 -0.00123 0.00000 0.00000 -0.00031 -0.00031 -0.00154 D68 -3.14138 0.00000 0.00000 -0.00035 -0.00035 3.14146 D69 3.13864 0.00000 0.00000 0.00063 0.00063 3.13926 D70 -0.00151 0.00000 0.00000 0.00059 0.00059 -0.00092 D71 0.00032 0.00000 0.00000 0.00044 0.00044 0.00077 D72 -3.14069 0.00000 0.00000 0.00027 0.00027 -3.14042 D73 3.14047 0.00000 0.00000 0.00048 0.00048 3.14095 D74 -0.00054 0.00000 0.00000 0.00031 0.00031 -0.00024 D75 0.00090 0.00000 0.00000 -0.00027 -0.00027 0.00063 D76 -3.14089 0.00000 0.00000 -0.00034 -0.00034 -3.14123 D77 -3.14127 0.00000 0.00000 -0.00009 -0.00009 -3.14137 D78 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D79 -0.00126 0.00000 0.00000 -0.00005 -0.00005 -0.00131 D80 -3.14158 0.00000 0.00000 -0.00034 -0.00034 3.14126 D81 3.14053 0.00000 0.00000 0.00002 0.00002 3.14055 D82 0.00021 0.00000 0.00000 -0.00027 -0.00028 -0.00006 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.153728 0.001800 NO RMS Displacement 0.029118 0.001200 NO Predicted change in Energy=-1.776296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072983 -0.018371 -0.143839 2 6 0 0.126294 0.552331 1.067329 3 6 0 1.245262 0.413974 2.087746 4 1 0 2.206175 0.616640 1.587333 5 6 0 1.293629 -1.000227 2.709606 6 1 0 1.444514 -1.769060 1.942978 7 1 0 2.105319 -1.087293 3.441312 8 1 0 0.353231 -1.236542 3.221366 9 14 0 1.147080 1.785386 3.425467 10 6 0 -0.437104 1.606155 4.450344 11 1 0 -0.503620 2.384938 5.219262 12 1 0 -1.325678 1.699881 3.814735 13 1 0 -0.496890 0.634417 4.953903 14 6 0 1.161513 3.479400 2.575702 15 1 0 1.082179 4.288354 3.311436 16 1 0 2.087415 3.638284 2.010200 17 1 0 0.325795 3.580287 1.873267 18 6 0 2.660711 1.643749 4.558080 19 6 0 3.960563 1.802657 4.039206 20 6 0 5.090088 1.700903 4.851651 21 6 0 4.946752 1.437196 6.215605 22 6 0 3.670724 1.276248 6.756006 23 6 0 2.545466 1.378173 5.934584 24 1 0 1.561556 1.248444 6.379519 25 1 0 3.550260 1.071051 7.816974 26 1 0 5.824461 1.358268 6.852112 27 1 0 6.081005 1.828280 4.422577 28 1 0 4.099378 2.011065 2.979471 29 6 0 1.150337 -0.823699 -0.815244 30 1 0 0.820186 -1.856945 -0.991427 31 1 0 1.395480 -0.403365 -1.799923 32 1 0 2.071581 -0.862417 -0.226784 33 1 0 -0.832572 0.128972 -0.734173 34 1 0 -0.769487 1.089510 1.385080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339952 0.000000 3 C 2.557564 1.520685 0.000000 4 H 2.819700 2.144865 1.102198 0.000000 5 C 3.255175 2.543656 1.545644 2.169446 0.000000 6 H 3.049724 2.809506 2.196884 2.529461 1.096170 7 H 4.257498 3.498672 2.196734 2.520078 1.096273 8 H 3.589859 2.809172 2.192035 3.088324 1.096400 9 Si 4.140915 2.850131 1.918309 2.422063 2.879857 10 C 4.899571 3.587862 3.135844 4.020310 3.580341 11 H 5.905185 4.581897 4.092637 4.864234 4.581247 12 H 4.536403 3.312602 3.353473 4.313782 3.920799 13 H 5.170867 3.937074 3.361331 4.317484 3.303770 14 C 4.562369 3.451754 3.105149 3.203684 4.483575 15 H 5.612957 4.461793 4.066304 4.209202 5.326913 16 H 4.697760 3.775991 3.333378 3.053400 4.757631 17 H 4.133155 3.139722 3.304082 3.521476 4.755763 18 C 5.618454 4.449698 3.101354 3.175987 3.503767 19 C 5.993938 5.009689 3.620704 3.239783 4.091031 20 C 7.285750 6.346618 4.906938 4.488691 5.128114 21 C 8.143392 7.108062 5.638017 5.441045 5.619463 22 C 7.888450 6.741520 5.330951 5.412501 5.215963 23 C 6.709005 5.497689 4.173533 4.426471 4.198139 24 H 6.809910 5.546523 4.383571 4.876449 4.312374 25 H 8.755161 7.586193 6.210380 6.389169 5.955484 26 H 9.160675 8.159802 6.675323 6.431167 6.576572 27 H 7.769080 6.953008 5.553027 4.951867 5.818392 28 H 5.485028 4.644307 3.389964 2.732524 4.124674 29 C 1.503339 2.546803 3.157245 2.993618 3.532175 30 H 2.158025 3.244160 3.849554 3.832700 3.828283 31 H 2.154027 3.278006 3.975498 3.629207 4.549997 32 H 2.171103 2.731371 2.769301 2.344514 3.040820 33 H 1.090978 2.084242 3.515941 3.855022 4.201837 34 H 2.067547 1.091765 2.238147 3.019781 3.221463 6 7 8 9 10 6 H 0.000000 7 H 1.773831 0.000000 8 H 1.763166 1.772135 0.000000 9 Si 3.862685 3.028326 3.131119 0.000000 10 C 4.606458 3.838844 3.196239 1.895293 0.000000 11 H 5.637815 4.692979 4.223848 2.510373 1.096431 12 H 4.817779 4.436161 3.434152 2.504671 1.096516 13 H 4.314096 3.467522 2.687913 2.522595 1.096094 14 C 5.294031 4.742861 4.828075 1.895255 3.094981 15 H 6.220630 5.473688 5.573505 2.506404 3.286263 16 H 5.445843 4.937558 5.313967 2.514049 4.056729 17 H 5.465520 5.235625 5.001996 2.511076 3.334747 18 C 4.468240 3.002369 3.925219 1.895772 3.099916 19 C 4.845806 3.485860 4.787320 2.879697 4.421213 20 C 5.813022 4.321103 5.807256 4.193857 5.542551 21 C 6.387573 4.705686 6.100391 4.726902 5.668385 22 C 6.115158 4.361653 5.460179 4.209571 4.722199 23 C 5.200971 3.533929 4.359378 2.901202 3.339262 24 H 5.366743 3.792677 4.196323 3.030927 2.800770 25 H 6.855963 5.088489 6.055212 5.056766 5.245913 26 H 7.284485 5.607704 7.060433 5.813967 6.710971 27 H 6.370739 5.026880 6.606318 5.033854 6.521952 28 H 4.734128 3.713407 4.963777 2.994312 4.786135 29 C 2.930535 4.370325 4.135220 4.979053 6.012535 30 H 3.001373 4.679007 4.283757 5.734317 6.571660 31 H 3.984575 5.333121 5.195557 5.670718 6.816332 32 H 2.433738 3.675138 3.870716 4.604835 5.853450 33 H 3.994344 5.248350 4.349373 4.895440 5.405338 34 H 3.658480 4.151033 3.169063 2.884555 3.126220 11 12 13 14 15 11 H 0.000000 12 H 1.765723 0.000000 13 H 1.770532 1.766297 0.000000 14 C 3.310426 3.299699 4.062028 0.000000 15 H 3.126908 3.570893 4.306090 1.096359 0.000000 16 H 4.310733 4.320065 4.936319 1.096509 1.768137 17 H 3.648626 3.167427 4.341115 1.096366 1.772514 18 C 3.316551 4.055491 3.338543 3.089827 3.322623 19 C 4.654085 5.292003 4.697908 3.576030 3.872135 20 C 5.647354 6.499019 5.688776 4.876135 5.013033 21 C 5.621162 6.721351 5.645315 5.634494 5.612328 22 C 4.584313 5.813310 4.585687 5.350230 5.257225 23 C 3.289709 4.425270 3.281896 4.196734 4.182257 24 H 2.627312 3.888191 2.578102 4.427891 4.345572 25 H 4.990827 6.339410 4.976671 6.243171 6.061546 26 H 6.615501 7.776043 6.639777 6.673078 6.603865 27 H 6.655964 7.432692 6.706439 5.508044 5.681097 28 H 5.132644 5.497794 5.188374 3.309092 3.794699 29 C 7.031798 5.825445 6.174343 5.478622 6.570176 30 H 7.636667 6.352554 6.579401 6.427869 7.506528 31 H 7.787822 6.584279 7.090291 5.854631 6.945241 32 H 6.843712 5.868613 5.973029 5.247241 6.326797 33 H 6.375027 4.837713 5.720346 5.114393 6.110129 34 H 4.055832 2.566150 3.608035 3.295136 4.167988 16 17 18 19 20 16 H 0.000000 17 H 1.767886 0.000000 18 C 3.286112 4.050955 0.000000 19 C 3.315882 4.589422 1.408580 0.000000 20 C 4.565450 5.924638 2.447717 1.395079 0.000000 21 C 5.541302 6.693428 2.831260 2.417198 1.396588 22 C 5.532519 6.351243 2.446643 2.782466 2.412777 23 C 4.551781 5.125480 1.406619 2.403153 2.784241 24 H 5.007875 5.222155 2.163803 3.396977 3.871645 25 H 6.515307 7.212565 3.426320 3.869771 3.400136 26 H 6.527488 7.743487 3.918341 3.403534 2.158367 27 H 5.004442 6.533832 3.427948 2.154972 1.087312 28 H 2.763209 4.233919 2.167185 1.088918 2.140739 29 C 5.363817 5.225232 6.102634 6.193610 7.349078 30 H 6.388519 6.165580 6.814648 6.968638 8.064235 31 H 5.597386 5.523227 6.798213 6.748453 7.894397 32 H 5.025998 5.214940 5.433496 5.373039 6.439914 33 H 5.326647 4.477960 6.519625 6.968537 8.291579 34 H 3.879293 2.764406 4.705462 5.470497 6.835608 21 22 23 24 25 21 C 0.000000 22 C 1.395057 0.000000 23 C 2.418394 1.396899 0.000000 24 H 3.394413 2.142686 1.087601 0.000000 25 H 2.156068 1.087322 2.155765 2.460221 0.000000 26 H 1.087081 2.157440 3.405005 4.290427 2.487054 27 H 2.157413 3.399866 3.871537 4.958956 4.301162 28 H 3.394103 3.871165 3.398219 4.310737 4.958487 29 C 8.304050 8.251422 7.235662 7.498499 9.157778 30 H 8.934272 8.829789 7.836594 8.032677 9.675453 31 H 8.958119 9.011202 8.019910 8.346216 9.965024 32 H 7.420189 7.475996 6.573224 6.954071 8.403978 33 H 9.132986 8.814686 7.579180 7.588786 9.654990 34 H 7.492013 6.971169 5.636510 5.513932 7.747892 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289453 2.458213 0.000000 29 C 9.241037 7.666763 5.579659 0.000000 30 H 9.843854 8.400508 6.440701 1.098926 0.000000 31 H 9.878104 8.102709 5.998595 1.098348 1.759979 32 H 8.314224 6.703126 4.759089 1.093835 1.771935 33 H 10.167545 8.790748 6.454266 2.201382 2.596470 34 H 8.569763 7.530035 5.205497 3.491062 4.105659 31 32 33 34 31 H 0.000000 32 H 1.772740 0.000000 33 H 2.526543 3.110370 0.000000 34 H 4.130376 3.805232 2.327626 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0214137 0.3291086 0.3013595 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5787614471 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000105 0.004653 -0.001170 Rot= 1.000000 -0.000160 0.000047 -0.000025 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) = -796.936539102 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 0.001946075 0.003181153 -0.001570521 2 6 -0.002896261 -0.005884182 0.002222837 3 6 0.000581724 0.006679464 0.000380806 4 1 0.000313085 -0.004018000 -0.000996535 5 6 0.000053354 -0.000048721 0.000024713 6 1 -0.000022988 0.000008971 0.000080421 7 1 -0.000011328 0.000011070 0.000000897 8 1 0.000003183 0.000018895 0.000021973 9 14 -0.000062348 -0.000028437 -0.000012886 10 6 -0.000004688 -0.000054806 -0.000024329 11 1 -0.000002712 0.000025776 0.000006933 12 1 0.000003938 0.000021294 -0.000000842 13 1 0.000002489 0.000014409 0.000002455 14 6 -0.000033792 0.000005647 0.000073880 15 1 0.000000658 0.000006161 -0.000018819 16 1 0.000012179 -0.000017630 -0.000022408 17 1 0.000016662 0.000008706 -0.000022951 18 6 -0.000030586 0.000012245 0.000035992 19 6 0.000013029 -0.000058115 -0.000020913 20 6 0.000010151 0.000018543 -0.000009150 21 6 -0.000010478 -0.000011555 0.000014795 22 6 0.000014938 0.000011935 -0.000004189 23 6 0.000004423 -0.000012905 -0.000020213 24 1 0.000004015 0.000013148 -0.000001801 25 1 0.000001504 0.000001153 0.000000564 26 1 0.000000616 -0.000004859 -0.000002492 27 1 -0.000002841 0.000005320 -0.000001199 28 1 0.000001396 0.000025676 0.000003603 29 6 0.000036508 0.000019505 0.000031685 30 1 -0.000019455 -0.000005239 -0.000009725 31 1 -0.000010080 -0.000009746 -0.000035784 32 1 -0.000050434 0.000007299 -0.000090531 33 1 0.000024378 0.000003927 -0.000046191 34 1 0.000113687 0.000053900 0.000009927 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679464 RMS 0.001114682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269765 RMS 0.000394573 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= -1.74D-04 DEPred=-1.78D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9746D-01 Trust test= 9.80D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00100 0.00171 0.00179 0.00256 Eigenvalues --- 0.00281 0.01068 0.01487 0.01906 0.02010 Eigenvalues --- 0.02077 0.02114 0.02141 0.02143 0.02152 Eigenvalues --- 0.02169 0.02466 0.02828 0.03028 0.03283 Eigenvalues --- 0.03779 0.04063 0.04295 0.04934 0.05320 Eigenvalues --- 0.05429 0.05491 0.05649 0.05804 0.05835 Eigenvalues --- 0.07144 0.07252 0.09121 0.11838 0.12688 Eigenvalues --- 0.13869 0.14414 0.15625 0.15820 0.15964 Eigenvalues --- 0.15981 0.15994 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16062 0.16071 0.16178 0.16210 Eigenvalues --- 0.16253 0.16297 0.16544 0.16925 0.17389 Eigenvalues --- 0.18809 0.19748 0.19965 0.19984 0.21291 Eigenvalues --- 0.21998 0.22027 0.23443 0.24139 0.24820 Eigenvalues --- 0.28640 0.32106 0.32709 0.33813 0.33864 Eigenvalues --- 0.33915 0.33992 0.34080 0.34091 0.34098 Eigenvalues --- 0.34106 0.34139 0.34239 0.34480 0.34589 Eigenvalues --- 0.34631 0.34763 0.34933 0.34994 0.35098 Eigenvalues --- 0.35124 0.35129 0.35153 0.41342 0.41461 Eigenvalues --- 0.44807 0.45534 0.46280 0.46345 0.59030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.69762046D-06 EMin= 9.15400536D-04 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00224272 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53214 0.00012 0.00000 0.00007 0.00007 2.53221 R2 2.84090 0.00001 0.00000 -0.00005 -0.00005 2.84085 R3 2.06165 0.00001 0.00000 0.00004 0.00004 2.06169 R4 2.87368 0.00005 0.00001 0.00000 0.00000 2.87368 R5 2.06314 -0.00006 0.00000 -0.00014 -0.00014 2.06299 R6 2.08285 -0.00001 0.00000 0.00000 0.00000 2.08285 R7 2.92084 0.00006 0.00000 0.00007 0.00006 2.92091 R8 3.62508 -0.00003 0.00000 0.00012 0.00011 3.62519 R9 2.07146 -0.00006 0.00000 -0.00015 -0.00015 2.07131 R10 2.07166 -0.00001 0.00000 -0.00004 -0.00004 2.07162 R11 2.07190 0.00000 0.00000 0.00001 0.00001 2.07190 R12 3.58159 0.00000 0.00000 -0.00001 -0.00001 3.58157 R13 3.58151 -0.00001 0.00000 -0.00002 -0.00002 3.58149 R14 3.58249 0.00000 0.00000 0.00004 0.00004 3.58253 R15 2.07195 0.00002 0.00000 0.00004 0.00004 2.07200 R16 2.07211 0.00000 0.00000 0.00001 0.00001 2.07212 R17 2.07132 -0.00001 0.00000 -0.00003 -0.00003 2.07129 R18 2.07182 -0.00001 0.00000 -0.00003 -0.00003 2.07179 R19 2.07210 0.00002 0.00000 0.00004 0.00004 2.07214 R20 2.07183 0.00000 0.00000 0.00001 0.00001 2.07184 R21 2.66183 0.00002 0.00000 0.00002 0.00002 2.66185 R22 2.65812 -0.00002 0.00000 -0.00002 -0.00002 2.65811 R23 2.63632 0.00000 0.00000 -0.00001 -0.00001 2.63631 R24 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63917 0.00001 0.00000 0.00001 0.00001 2.63918 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63628 -0.00001 0.00000 -0.00001 -0.00001 2.63627 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63976 0.00001 0.00000 0.00002 0.00002 2.63978 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 -0.00001 0.00000 -0.00001 -0.00001 2.05525 R32 2.07667 0.00001 0.00000 0.00006 0.00006 2.07673 R33 2.07558 0.00003 0.00000 0.00002 0.00002 2.07559 R34 2.06705 -0.00009 0.00000 -0.00016 -0.00016 2.06689 A1 2.21847 0.00026 0.00000 0.00100 0.00100 2.21947 A2 2.05398 -0.00009 0.00000 -0.00029 -0.00029 2.05369 A3 2.01034 -0.00017 0.00000 -0.00072 -0.00072 2.00962 A4 2.21062 0.00025 0.00000 0.00075 0.00075 2.21137 A5 2.02638 0.00012 0.00000 -0.00001 -0.00001 2.02638 A6 2.04116 -0.00021 0.00000 -0.00053 -0.00053 2.04063 A7 1.89666 -0.00005 0.00000 -0.00042 -0.00042 1.89624 A8 1.95654 -0.00018 -0.00001 0.00107 0.00106 1.95759 A9 1.94468 0.00037 0.00002 -0.00028 -0.00026 1.94441 A10 1.90035 -0.00107 -0.00005 0.00035 0.00029 1.90064 A11 1.80264 0.00120 0.00005 0.00049 0.00053 1.80317 A12 1.95535 -0.00021 -0.00001 -0.00122 -0.00123 1.95412 A13 1.94407 0.00008 0.00001 0.00063 0.00064 1.94471 A14 1.94375 -0.00002 0.00000 -0.00031 -0.00031 1.94344 A15 1.93709 -0.00003 0.00000 -0.00011 -0.00011 1.93698 A16 1.88512 -0.00002 0.00000 -0.00006 -0.00007 1.88505 A17 1.86850 -0.00002 0.00000 -0.00002 -0.00002 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-0.00003 0.00000 0.00001 0.00001 1.93905 A56 1.93406 -0.00001 0.00000 -0.00036 -0.00036 1.93370 A57 1.96304 0.00007 0.00000 0.00041 0.00041 1.96345 A58 1.85787 -0.00001 0.00000 -0.00018 -0.00018 1.85769 A59 1.88178 0.00000 0.00000 0.00007 0.00007 1.88185 A60 1.88375 -0.00002 0.00000 0.00003 0.00003 1.88378 D1 -0.09917 0.00081 0.00002 0.00052 0.00054 -0.09863 D2 -3.12932 -0.00088 -0.00006 -0.00176 -0.00182 -3.13113 D3 3.07436 0.00083 0.00003 0.00105 0.00108 3.07544 D4 0.04422 -0.00086 -0.00005 -0.00124 -0.00128 0.04294 D5 2.04559 0.00002 -0.00003 -0.00588 -0.00591 2.03968 D6 -2.17597 -0.00002 -0.00003 -0.00633 -0.00636 -2.18233 D7 -0.06569 -0.00001 -0.00003 -0.00626 -0.00629 -0.07198 D8 -1.12725 0.00000 -0.00004 -0.00638 -0.00643 -1.13368 D9 0.93437 -0.00004 -0.00004 -0.00683 -0.00688 0.92749 D10 3.04465 -0.00004 -0.00005 -0.00677 -0.00681 3.03784 D11 0.87266 -0.00327 0.00000 0.00000 0.00000 0.87266 D12 -1.22857 -0.00179 0.00007 -0.00083 -0.00075 -1.22932 D13 2.84746 -0.00166 0.00007 0.00019 0.00027 2.84773 D14 -2.38121 -0.00155 0.00008 0.00233 0.00241 -2.37880 D15 1.80075 -0.00007 0.00015 0.00150 0.00165 1.80240 D16 -0.40641 0.00006 0.00015 0.00252 0.00267 -0.40374 D17 1.03371 -0.00037 -0.00002 -0.00109 -0.00110 1.03260 D18 3.13944 -0.00035 -0.00002 -0.00095 -0.00097 3.13847 D19 -1.04647 -0.00038 -0.00002 -0.00141 -0.00143 -1.04790 D20 -1.06538 0.00052 0.00002 -0.00147 -0.00145 -1.06683 D21 1.04035 0.00054 0.00002 -0.00134 -0.00131 1.03904 D22 3.13763 0.00051 0.00002 -0.00179 -0.00177 3.13585 D23 -3.04812 -0.00018 0.00000 -0.00159 -0.00159 -3.04971 D24 -0.94239 -0.00016 0.00000 -0.00145 -0.00146 -0.94384 D25 1.15489 -0.00020 0.00000 -0.00191 -0.00192 1.15297 D26 1.12934 -0.00030 -0.00001 0.00134 0.00134 1.13068 D27 -0.97259 -0.00030 0.00000 0.00126 0.00125 -0.97134 D28 -3.04924 -0.00029 0.00000 0.00130 0.00130 -3.04794 D29 -3.12080 0.00048 0.00003 0.00100 0.00103 -3.11977 D30 1.06045 0.00048 0.00003 0.00091 0.00094 1.06140 D31 -1.01619 0.00049 0.00003 0.00096 0.00099 -1.01520 D32 -1.07846 -0.00019 0.00000 0.00111 0.00110 -1.07736 D33 3.10279 -0.00019 0.00000 0.00102 0.00102 3.10381 D34 1.02615 -0.00018 0.00000 0.00107 0.00106 1.02721 D35 3.14085 -0.00001 0.00002 0.00080 0.00081 -3.14153 D36 -1.06081 -0.00003 0.00002 0.00060 0.00062 -1.06019 D37 1.03317 -0.00001 0.00001 0.00073 0.00074 1.03391 D38 -1.04509 0.00001 0.00002 0.00125 0.00126 -1.04383 D39 1.03644 0.00000 0.00002 0.00105 0.00107 1.03751 D40 3.13042 0.00001 0.00001 0.00118 0.00119 3.13161 D41 1.04566 0.00002 0.00001 0.00127 0.00128 1.04695 D42 3.12719 0.00000 0.00001 0.00108 0.00109 3.12829 D43 -1.06201 0.00002 0.00001 0.00120 0.00121 -1.06080 D44 3.11788 0.00002 0.00001 0.00018 0.00019 3.11807 D45 -1.07421 0.00002 0.00000 0.00027 0.00028 -1.07393 D46 1.02049 0.00000 0.00001 0.00002 0.00003 1.02051 D47 1.00361 0.00001 0.00001 0.00006 0.00006 1.00367 D48 3.09471 0.00001 0.00000 0.00015 0.00015 3.09486 D49 -1.09378 -0.00001 0.00001 -0.00011 -0.00010 -1.09389 D50 -1.09277 -0.00002 0.00001 -0.00014 -0.00013 -1.09291 D51 0.99833 -0.00001 0.00001 -0.00005 -0.00004 0.99828 D52 3.09302 -0.00003 0.00001 -0.00031 -0.00030 3.09272 D53 1.07573 0.00000 -0.00003 0.00049 0.00046 1.07619 D54 -2.06484 0.00001 -0.00003 0.00100 0.00097 -2.06387 D55 -3.09301 0.00000 -0.00002 0.00026 0.00024 -3.09277 D56 0.04960 0.00001 -0.00003 0.00078 0.00075 0.05035 D57 -0.99917 0.00000 -0.00003 0.00022 0.00020 -0.99898 D58 2.14344 0.00001 -0.00003 0.00074 0.00071 2.14414 D59 -3.13976 0.00000 0.00000 0.00035 0.00034 -3.13942 D60 0.00263 0.00002 -0.00001 0.00090 0.00089 0.00353 D61 0.00087 0.00000 0.00000 -0.00014 -0.00014 0.00072 D62 -3.13993 0.00001 0.00000 0.00041 0.00041 -3.13952 D63 3.14117 -0.00001 0.00001 -0.00058 -0.00058 3.14059 D64 -0.00142 -0.00001 0.00001 -0.00054 -0.00053 -0.00195 D65 0.00056 0.00000 0.00000 -0.00009 -0.00008 0.00047 D66 3.14116 0.00000 0.00000 -0.00004 -0.00004 3.14112 D67 -0.00154 0.00001 0.00000 0.00037 0.00037 -0.00117 D68 3.14146 0.00001 0.00000 0.00026 0.00025 -3.14147 D69 3.13926 -0.00001 0.00000 -0.00018 -0.00018 3.13909 D70 -0.00092 -0.00001 0.00000 -0.00029 -0.00029 -0.00121 D71 0.00077 -0.00001 0.00000 -0.00036 -0.00035 0.00041 D72 -3.14042 -0.00001 0.00000 -0.00025 -0.00025 -3.14067 D73 3.14095 -0.00001 0.00000 -0.00024 -0.00024 3.14071 D74 -0.00024 0.00000 0.00000 -0.00014 -0.00014 -0.00038 D75 0.00063 0.00000 0.00000 0.00013 0.00013 0.00076 D76 -3.14123 0.00000 0.00000 0.00009 0.00009 -3.14114 D77 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D78 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D79 -0.00131 0.00000 0.00000 0.00009 0.00009 -0.00122 D80 3.14126 0.00000 0.00000 0.00005 0.00005 3.14131 D81 3.14055 0.00000 0.00000 0.00013 0.00013 3.14068 D82 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009402 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-1.329386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074596 -0.017675 -0.144698 2 6 0 0.128052 0.552802 1.066609 3 6 0 1.245891 0.413738 2.088168 4 1 0 2.207246 0.615603 1.588279 5 6 0 1.293099 -0.999646 2.712059 6 1 0 1.442888 -1.770170 1.947031 7 1 0 2.104977 -1.086096 3.443598 8 1 0 0.352742 -1.234051 3.224782 9 14 0 1.146800 1.785441 3.425610 10 6 0 -0.437553 1.605632 4.450114 11 1 0 -0.504986 2.385061 5.218327 12 1 0 -1.325941 1.698192 3.814066 13 1 0 -0.496774 0.634302 4.954492 14 6 0 1.160762 3.479665 2.576281 15 1 0 1.081093 4.288456 3.312136 16 1 0 2.086677 3.638883 2.010852 17 1 0 0.325217 3.580525 1.873627 18 6 0 2.660526 1.643980 4.558155 19 6 0 3.960263 1.803648 4.039199 20 6 0 5.089961 1.701673 4.851367 21 6 0 4.946941 1.436529 6.215083 22 6 0 3.671048 1.274804 6.755561 23 6 0 2.545596 1.377227 5.934449 24 1 0 1.561806 1.246915 6.379460 25 1 0 3.550847 1.068571 7.816358 26 1 0 5.824793 1.357193 6.851342 27 1 0 6.080748 1.829894 4.422245 28 1 0 4.098827 2.013355 2.979685 29 6 0 1.150179 -0.824810 -0.816708 30 1 0 0.820106 -1.858947 -0.987929 31 1 0 1.391144 -0.407984 -1.803915 32 1 0 2.073674 -0.860684 -0.231760 33 1 0 -0.830286 0.131793 -0.735570 34 1 0 -0.766372 1.092821 1.383103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339987 0.000000 3 C 2.558073 1.520686 0.000000 4 H 2.820008 2.144559 1.102198 0.000000 5 C 3.257311 2.544589 1.545678 2.169695 0.000000 6 H 3.052669 2.810718 2.197311 2.530782 1.096090 7 H 4.259089 3.499185 2.196525 2.519612 1.096253 8 H 3.593095 2.810879 2.191989 3.088454 1.096404 9 Si 4.141008 2.849935 1.918369 2.422571 2.878761 10 C 4.899971 3.588379 3.135823 4.020599 3.578193 11 H 5.905175 4.581995 4.092626 4.864610 4.579381 12 H 4.536244 3.312783 3.353039 4.313877 3.918178 13 H 5.172357 3.938615 3.361748 4.317808 3.301808 14 C 4.562332 3.451395 3.105707 3.205328 4.483322 15 H 5.612976 4.461591 4.066780 4.210671 5.326261 16 H 4.697370 3.775143 3.333836 3.055050 4.757879 17 H 4.133217 3.139627 3.304877 3.523381 4.755810 18 C 5.618270 4.449156 3.100891 3.175403 3.502382 19 C 5.993381 5.008668 3.620247 3.239063 4.090663 20 C 7.284965 6.345459 4.906213 4.487465 5.127370 21 C 8.142559 7.107000 5.636959 5.439408 5.617534 22 C 7.887873 6.740792 5.329857 5.410920 5.213221 23 C 6.708771 5.497277 4.172699 4.425352 4.195482 24 H 6.809964 5.546515 4.382827 4.875506 4.309184 25 H 8.754579 7.585556 6.209170 6.387441 5.952211 26 H 9.159672 8.158618 6.674150 6.429341 6.574542 27 H 7.768162 6.951680 5.552410 4.950746 5.818300 28 H 5.484642 4.643289 3.390107 2.732728 4.125762 29 C 1.503311 2.547438 3.159345 2.996021 3.535985 30 H 2.158033 3.242931 3.848215 3.832023 3.827797 31 H 2.153751 3.280004 3.980532 3.636033 4.555623 32 H 2.171303 2.732975 2.773344 2.347298 3.048717 33 H 1.091000 2.084108 3.516176 3.854989 4.204172 34 H 2.067511 1.091688 2.237739 3.018648 3.222726 6 7 8 9 10 6 H 0.000000 7 H 1.773706 0.000000 8 H 1.763091 1.772032 0.000000 9 Si 3.862154 3.027235 3.128609 0.000000 10 C 4.604077 3.837048 3.192148 1.895288 0.000000 11 H 5.635738 4.691536 4.219940 2.510334 1.096453 12 H 4.814745 4.434040 3.429765 2.504588 1.096521 13 H 4.311450 3.465788 2.684086 2.522685 1.096078 14 C 5.294933 4.742357 4.826238 1.895244 3.094812 15 H 6.221041 5.472790 5.571016 2.506447 3.286156 16 H 5.447604 4.937461 5.312782 2.513992 4.056580 17 H 5.466672 5.235428 5.000652 2.511170 3.334712 18 C 4.467329 3.000697 3.922603 1.895794 3.100200 19 C 4.846289 3.485319 4.785927 2.879653 4.421409 20 C 5.812917 4.320139 5.805644 4.193843 5.542891 21 C 6.385732 4.703352 6.097586 4.726941 5.668906 22 C 6.112162 4.358386 5.456364 4.209650 4.722832 23 C 5.198228 3.530785 4.355419 2.901300 3.339850 24 H 5.363149 3.789097 4.191541 3.031084 2.801516 25 H 6.852076 5.084699 6.050827 5.056878 5.246653 26 H 7.282428 5.605302 7.057607 5.814005 6.711527 27 H 6.371569 5.026678 6.605431 5.033796 6.522217 28 H 4.736608 3.714465 4.963756 2.994204 4.786141 29 C 2.935580 4.373798 4.139689 4.981032 6.013930 30 H 3.001620 4.678314 4.284374 5.733029 6.569423 31 H 3.990968 5.339081 5.200814 5.676156 6.819946 32 H 2.443805 3.682396 3.879264 4.608408 5.857382 33 H 3.997640 5.250187 4.353099 4.894776 5.405345 34 H 3.659995 4.151863 3.171519 2.883016 3.126924 11 12 13 14 15 11 H 0.000000 12 H 1.765703 0.000000 13 H 1.770546 1.766339 0.000000 14 C 3.309575 3.299917 4.061947 0.000000 15 H 3.126040 3.571444 4.305792 1.096345 0.000000 16 H 4.310068 4.320165 4.936269 1.096530 1.768187 17 H 3.647656 3.167776 4.341386 1.096372 1.772519 18 C 3.317454 4.055679 3.338425 3.089799 3.322714 19 C 4.654766 5.292048 4.697906 3.575803 3.872017 20 C 5.648461 6.499216 5.688719 4.876051 5.013153 21 C 5.622877 6.721786 5.645059 5.634753 5.612965 22 C 4.586395 5.813911 4.585285 5.350638 5.258054 23 C 3.291597 4.425816 3.281504 4.197059 4.182888 24 H 2.629684 3.888957 2.577514 4.428338 4.346324 25 H 4.993265 6.340176 4.976153 6.243740 6.062620 26 H 6.617352 7.776524 6.639490 6.673396 6.604617 27 H 6.656865 7.432783 6.706454 5.507775 5.680970 28 H 5.132717 5.497603 5.188565 3.308327 3.793854 29 C 7.033100 5.825871 6.176424 5.480966 6.572489 30 H 7.634467 6.349639 6.577449 6.428096 7.506613 31 H 7.791553 6.586368 7.094129 5.861144 6.951738 32 H 6.847467 5.871451 5.978244 5.249489 6.329144 33 H 6.374318 4.837196 5.721936 5.112815 6.108612 34 H 4.055509 2.566938 3.610782 3.291587 4.164898 16 17 18 19 20 16 H 0.000000 17 H 1.767761 0.000000 18 C 3.285985 4.050996 0.000000 19 C 3.315510 4.589178 1.408590 0.000000 20 C 4.565197 5.924509 2.447745 1.395075 0.000000 21 C 5.541393 6.693676 2.831279 2.417185 1.396595 22 C 5.532754 6.351710 2.446638 2.782435 2.412775 23 C 4.551956 5.125903 1.406610 2.403142 2.784264 24 H 5.008167 5.222779 2.163792 3.396965 3.871659 25 H 6.515689 7.213228 3.426318 3.869741 3.400126 26 H 6.527631 7.743784 3.918359 3.403519 2.158366 27 H 5.003984 6.533475 3.427966 2.154963 1.087311 28 H 2.762197 4.233146 2.167191 1.088920 2.140721 29 C 5.366254 5.227374 6.104524 6.195578 7.350651 30 H 6.389290 6.166139 6.812979 6.967582 8.062695 31 H 5.604761 5.528898 6.804250 6.755270 7.900929 32 H 5.027483 5.216713 5.437004 5.375776 6.442192 33 H 5.324583 4.476253 6.518895 6.967272 8.290218 34 H 3.875099 2.760588 4.704079 5.468199 6.833461 21 22 23 24 25 21 C 0.000000 22 C 1.395053 0.000000 23 C 2.418415 1.396910 0.000000 24 H 3.394424 2.142693 1.087593 0.000000 25 H 2.156050 1.087323 2.155778 2.460237 0.000000 26 H 1.087080 2.157447 3.405030 4.290441 2.487044 27 H 2.157434 3.399873 3.871558 4.958970 4.301164 28 H 3.394087 3.871135 3.398208 4.310728 4.958458 29 C 8.305127 8.252418 7.237007 7.499754 9.158489 30 H 8.931646 8.826658 7.833865 8.029627 9.671751 31 H 8.963830 9.016339 8.025086 8.350775 9.969664 32 H 7.422576 7.478941 6.576707 6.957888 8.406918 33 H 9.131827 8.813939 7.578709 7.588758 9.654395 34 H 7.490535 6.970446 5.636024 5.514321 7.747628 26 27 28 29 30 26 H 0.000000 27 H 2.487865 0.000000 28 H 4.289433 2.458179 0.000000 29 C 9.241869 7.668415 5.582321 0.000000 30 H 9.840966 8.399517 6.441017 1.098956 0.000000 31 H 9.883652 8.109596 6.006435 1.098357 1.759890 32 H 8.316261 6.704894 4.761798 1.093752 1.771935 33 H 10.166263 8.789140 6.452872 2.200889 2.598177 34 H 8.568254 7.527464 5.202559 3.491367 4.105075 31 32 33 34 31 H 0.000000 32 H 1.772698 0.000000 33 H 2.523385 3.109955 0.000000 34 H 4.130905 3.806551 2.327324 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0210677 0.3291036 0.3013683 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5622161204 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000394 0.000133 -0.000288 Rot= 1.000000 -0.000033 0.000012 -0.000030 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) = -796.936540498 A.U. after 7 cycles NFock= 7 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 0.001888754 0.003217950 -0.001575495 2 6 -0.002827935 -0.005850895 0.002205545 3 6 0.000594156 0.006688855 0.000351849 4 1 0.000339407 -0.004040106 -0.000957140 5 6 0.000013104 -0.000021665 0.000003757 6 1 -0.000008959 0.000000162 -0.000003245 7 1 -0.000003793 0.000005003 0.000003490 8 1 -0.000000115 0.000004148 0.000008553 9 14 -0.000008366 -0.000003010 -0.000023901 10 6 -0.000002264 -0.000034179 -0.000016622 11 1 0.000004902 0.000014560 0.000000995 12 1 0.000002415 0.000013295 0.000000907 13 1 -0.000002475 0.000010521 0.000001313 14 6 -0.000019029 -0.000000780 0.000024542 15 1 0.000001953 0.000008769 -0.000013060 16 1 0.000010001 -0.000013276 -0.000005712 17 1 0.000007593 0.000006167 -0.000010585 18 6 -0.000030402 0.000002841 0.000039621 19 6 0.000006346 -0.000006860 -0.000019674 20 6 0.000004375 -0.000002437 -0.000006361 21 6 -0.000008940 0.000001363 0.000009867 22 6 0.000010826 0.000005747 -0.000001314 23 6 0.000015002 -0.000013790 -0.000017751 24 1 -0.000003134 0.000012038 0.000001533 25 1 -0.000000313 0.000002874 0.000000459 26 1 -0.000000673 -0.000002245 0.000000133 27 1 -0.000001736 0.000000765 -0.000000533 28 1 -0.000000273 0.000008014 0.000001788 29 6 0.000002402 0.000000983 0.000015922 30 1 -0.000008214 -0.000005328 -0.000000175 31 1 0.000004742 -0.000006869 -0.000005028 32 1 -0.000002908 -0.000007639 -0.000005287 33 1 0.000006403 0.000003547 -0.000012048 34 1 0.000017147 0.000001482 0.000003655 ------------------------------------------------------------------- Cartesian Forces: Max 0.006688855 RMS 0.001111797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250678 RMS 0.000389822 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= -1.40D-06 DEPred=-1.33D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4154D-02 Trust test= 1.05D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00092 0.00101 0.00169 0.00188 0.00251 Eigenvalues --- 0.00278 0.01020 0.01467 0.01919 0.01991 Eigenvalues --- 0.02076 0.02112 0.02140 0.02143 0.02152 Eigenvalues --- 0.02169 0.02466 0.02826 0.03027 0.03278 Eigenvalues --- 0.03826 0.04081 0.04335 0.04943 0.05279 Eigenvalues --- 0.05433 0.05472 0.05648 0.05773 0.05836 Eigenvalues --- 0.07133 0.07242 0.09002 0.11858 0.12663 Eigenvalues --- 0.13696 0.14346 0.15677 0.15728 0.15948 Eigenvalues --- 0.15964 0.15992 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16044 0.16064 0.16095 0.16194 Eigenvalues --- 0.16249 0.16294 0.16580 0.17007 0.17389 Eigenvalues --- 0.18679 0.19747 0.19944 0.19986 0.21254 Eigenvalues --- 0.21998 0.22030 0.23439 0.24003 0.25758 Eigenvalues --- 0.28564 0.32092 0.32654 0.33803 0.33864 Eigenvalues --- 0.33898 0.34011 0.34074 0.34092 0.34096 Eigenvalues --- 0.34105 0.34154 0.34251 0.34467 0.34583 Eigenvalues --- 0.34629 0.34743 0.34892 0.34995 0.35101 Eigenvalues --- 0.35124 0.35128 0.35153 0.41342 0.41456 Eigenvalues --- 0.44788 0.45534 0.46275 0.46345 0.59193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.84916501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05234 -0.05234 Iteration 1 RMS(Cart)= 0.00142435 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53221 -0.00001 0.00000 -0.00002 -0.00002 2.53219 R2 2.84085 0.00000 0.00000 0.00001 0.00000 2.84085 R3 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R4 2.87368 0.00002 0.00000 0.00008 0.00008 2.87376 R5 2.06299 -0.00001 -0.00001 -0.00004 -0.00004 2.06295 R6 2.08285 -0.00001 0.00000 -0.00002 -0.00002 2.08283 R7 2.92091 0.00001 0.00000 0.00004 0.00005 2.92095 R8 3.62519 -0.00002 0.00001 -0.00005 -0.00005 3.62515 R9 2.07131 0.00000 -0.00001 0.00000 0.00000 2.07130 R10 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07160 R11 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R12 3.58157 -0.00001 0.00000 -0.00001 -0.00001 3.58156 R13 3.58149 0.00000 0.00000 -0.00002 -0.00002 3.58147 R14 3.58253 0.00000 0.00000 0.00000 0.00000 3.58253 R15 2.07200 0.00001 0.00000 0.00003 0.00003 2.07202 R16 2.07212 0.00000 0.00000 -0.00001 -0.00001 2.07212 R17 2.07129 -0.00001 0.00000 -0.00002 -0.00002 2.07127 R18 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R19 2.07214 0.00001 0.00000 0.00002 0.00003 2.07217 R20 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 R21 2.66185 0.00001 0.00000 0.00002 0.00002 2.66187 R22 2.65811 -0.00001 0.00000 -0.00002 -0.00002 2.65809 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05776 0.00000 0.00000 -0.00001 -0.00001 2.05775 R25 2.63918 0.00001 0.00000 0.00001 0.00001 2.63919 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63627 -0.00001 0.00000 -0.00001 -0.00002 2.63625 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63978 0.00001 0.00000 0.00001 0.00001 2.63979 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05525 0.00000 0.00000 0.00001 0.00000 2.05526 R32 2.07673 0.00000 0.00000 0.00001 0.00001 2.07674 R33 2.07559 0.00001 0.00000 0.00002 0.00002 2.07561 R34 2.06689 -0.00001 -0.00001 -0.00002 -0.00003 2.06686 A1 2.21947 0.00001 0.00005 0.00003 0.00009 2.21955 A2 2.05369 0.00000 -0.00002 0.00005 0.00003 2.05372 A3 2.00962 -0.00001 -0.00004 -0.00008 -0.00012 2.00950 A4 2.21137 0.00001 0.00004 -0.00015 -0.00011 2.21126 A5 2.02638 0.00017 0.00000 0.00016 0.00016 2.02653 A6 2.04063 -0.00003 -0.00003 0.00005 0.00002 2.04066 A7 1.89624 0.00002 -0.00002 -0.00019 -0.00022 1.89603 A8 1.95759 -0.00034 0.00006 0.00010 0.00016 1.95775 A9 1.94441 0.00040 -0.00001 -0.00006 -0.00008 1.94434 A10 1.90064 -0.00109 0.00002 -0.00002 0.00000 1.90064 A11 1.80317 0.00114 0.00003 0.00015 0.00018 1.80335 A12 1.95412 -0.00005 -0.00006 0.00002 -0.00004 1.95408 A13 1.94471 0.00000 0.00003 0.00001 0.00004 1.94475 A14 1.94344 0.00000 -0.00002 -0.00003 -0.00005 1.94339 A15 1.93698 0.00000 -0.00001 -0.00001 -0.00001 1.93697 A16 1.88505 0.00001 0.00000 0.00007 0.00007 1.88512 A17 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A18 1.88207 0.00000 -0.00001 -0.00003 -0.00004 1.88202 A19 1.93072 0.00000 0.00000 0.00005 0.00005 1.93077 A20 1.90327 0.00001 0.00002 -0.00004 -0.00002 1.90325 A21 1.89853 -0.00001 -0.00003 -0.00012 -0.00015 1.89838 A22 1.91050 0.00000 -0.00001 0.00002 0.00002 1.91052 A23 1.91502 0.00001 0.00001 0.00005 0.00006 1.91508 A24 1.90555 0.00000 0.00000 0.00004 0.00004 1.90559 A25 1.94196 -0.00001 0.00000 -0.00018 -0.00018 1.94178 A26 1.93447 0.00000 -0.00001 0.00003 0.00002 1.93449 A27 1.95841 0.00001 0.00001 0.00013 0.00013 1.95855 A28 1.87190 0.00000 0.00000 -0.00004 -0.00004 1.87186 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87335 0.00000 0.00000 0.00007 0.00007 1.87342 A31 1.93708 0.00002 0.00000 0.00021 0.00022 1.93730 A32 1.94669 -0.00003 0.00000 -0.00016 -0.00016 1.94653 A33 1.94317 0.00001 0.00001 0.00002 0.00003 1.94320 A34 1.87585 0.00000 0.00000 0.00002 0.00002 1.87587 A35 1.88274 -0.00001 0.00000 0.00001 0.00001 1.88275 A36 1.87516 0.00000 -0.00001 -0.00011 -0.00012 1.87504 A37 2.10390 -0.00004 0.00000 -0.00011 -0.00012 2.10378 A38 2.13345 0.00004 0.00001 0.00012 0.00013 2.13358 A39 2.04583 0.00000 0.00000 -0.00001 -0.00001 2.04582 A40 2.12284 0.00000 0.00000 0.00001 0.00001 2.12285 A41 2.09176 0.00000 0.00000 -0.00001 -0.00001 2.09176 A42 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 A43 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09371 A44 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A45 2.09564 0.00000 0.00000 0.00002 0.00002 2.09566 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09512 0.00000 0.00000 0.00001 0.00001 2.09513 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12141 0.00000 0.00000 0.00000 0.00000 2.12141 A53 2.09091 0.00000 0.00000 0.00001 0.00001 2.09092 A54 2.07086 0.00000 0.00000 -0.00001 -0.00001 2.07085 A55 1.93905 -0.00001 0.00000 -0.00010 -0.00010 1.93895 A56 1.93370 0.00001 -0.00002 0.00005 0.00003 1.93374 A57 1.96345 0.00001 0.00002 0.00009 0.00011 1.96356 A58 1.85769 0.00000 -0.00001 -0.00004 -0.00005 1.85764 A59 1.88185 0.00000 0.00000 0.00002 0.00003 1.88187 A60 1.88378 -0.00001 0.00000 -0.00002 -0.00002 1.88376 D1 -0.09863 0.00083 0.00003 0.00071 0.00074 -0.09789 D2 -3.13113 -0.00081 -0.00010 0.00005 -0.00004 -3.13117 D3 3.07544 0.00083 0.00006 0.00066 0.00072 3.07616 D4 0.04294 -0.00081 -0.00007 0.00001 -0.00006 0.04288 D5 2.03968 0.00000 -0.00031 0.00081 0.00050 2.04019 D6 -2.18233 0.00000 -0.00033 0.00072 0.00039 -2.18194 D7 -0.07198 0.00000 -0.00033 0.00079 0.00046 -0.07152 D8 -1.13368 0.00000 -0.00034 0.00086 0.00052 -1.13316 D9 0.92749 0.00000 -0.00036 0.00077 0.00041 0.92790 D10 3.03784 0.00000 -0.00036 0.00084 0.00048 3.03832 D11 0.87266 -0.00325 0.00000 0.00000 0.00000 0.87266 D12 -1.22932 -0.00168 -0.00004 0.00009 0.00005 -1.22927 D13 2.84773 -0.00166 0.00001 0.00003 0.00005 2.84778 D14 -2.37880 -0.00159 0.00013 0.00066 0.00079 -2.37801 D15 1.80240 -0.00002 0.00009 0.00075 0.00084 1.80324 D16 -0.40374 0.00000 0.00014 0.00070 0.00084 -0.40290 D17 1.03260 -0.00039 -0.00006 -0.00095 -0.00101 1.03160 D18 3.13847 -0.00038 -0.00005 -0.00088 -0.00093 3.13755 D19 -1.04790 -0.00039 -0.00007 -0.00095 -0.00102 -1.04892 D20 -1.06683 0.00054 -0.00008 -0.00076 -0.00083 -1.06766 D21 1.03904 0.00055 -0.00007 -0.00068 -0.00075 1.03829 D22 3.13585 0.00054 -0.00009 -0.00075 -0.00085 3.13501 D23 -3.04971 -0.00016 -0.00008 -0.00094 -0.00102 -3.05074 D24 -0.94384 -0.00016 -0.00008 -0.00086 -0.00094 -0.94479 D25 1.15297 -0.00016 -0.00010 -0.00094 -0.00104 1.15193 D26 1.13068 -0.00034 0.00007 -0.00056 -0.00049 1.13019 D27 -0.97134 -0.00034 0.00007 -0.00059 -0.00053 -0.97187 D28 -3.04794 -0.00034 0.00007 -0.00055 -0.00048 -3.04841 D29 -3.11977 0.00049 0.00005 -0.00073 -0.00068 -3.12045 D30 1.06140 0.00049 0.00005 -0.00077 -0.00072 1.06068 D31 -1.01520 0.00050 0.00005 -0.00072 -0.00067 -1.01587 D32 -1.07736 -0.00016 0.00006 -0.00066 -0.00060 -1.07796 D33 3.10381 -0.00016 0.00005 -0.00070 -0.00064 3.10317 D34 1.02721 -0.00016 0.00006 -0.00065 -0.00059 1.02662 D35 -3.14153 0.00000 0.00004 -0.00108 -0.00104 3.14062 D36 -1.06019 -0.00001 0.00003 -0.00123 -0.00119 -1.06138 D37 1.03391 0.00000 0.00004 -0.00104 -0.00100 1.03291 D38 -1.04383 0.00000 0.00007 -0.00109 -0.00102 -1.04485 D39 1.03751 -0.00001 0.00006 -0.00123 -0.00118 1.03634 D40 3.13161 0.00000 0.00006 -0.00104 -0.00098 3.13063 D41 1.04695 0.00001 0.00007 -0.00099 -0.00092 1.04602 D42 3.12829 0.00000 0.00006 -0.00114 -0.00108 3.12721 D43 -1.06080 0.00001 0.00006 -0.00095 -0.00088 -1.06168 D44 3.11807 0.00001 0.00001 -0.00045 -0.00044 3.11763 D45 -1.07393 0.00001 0.00001 -0.00038 -0.00037 -1.07430 D46 1.02051 0.00000 0.00000 -0.00062 -0.00062 1.01989 D47 1.00367 0.00001 0.00000 -0.00050 -0.00050 1.00317 D48 3.09486 0.00000 0.00001 -0.00044 -0.00043 3.09443 D49 -1.09389 0.00000 -0.00001 -0.00067 -0.00068 -1.09456 D50 -1.09291 -0.00001 -0.00001 -0.00060 -0.00061 -1.09351 D51 0.99828 -0.00001 0.00000 -0.00054 -0.00054 0.99774 D52 3.09272 -0.00001 -0.00002 -0.00077 -0.00078 3.09194 D53 1.07619 0.00000 0.00002 0.00150 0.00152 1.07771 D54 -2.06387 0.00000 0.00005 0.00192 0.00197 -2.06190 D55 -3.09277 0.00000 0.00001 0.00151 0.00153 -3.09125 D56 0.05035 0.00000 0.00004 0.00194 0.00198 0.05233 D57 -0.99898 0.00000 0.00001 0.00160 0.00161 -0.99737 D58 2.14414 0.00001 0.00004 0.00202 0.00206 2.14620 D59 -3.13942 0.00000 0.00002 0.00048 0.00050 -3.13892 D60 0.00353 0.00001 0.00005 0.00059 0.00063 0.00416 D61 0.00072 0.00000 -0.00001 0.00008 0.00007 0.00079 D62 -3.13952 0.00000 0.00002 0.00018 0.00020 -3.13931 D63 3.14059 0.00000 -0.00003 -0.00045 -0.00048 3.14011 D64 -0.00195 -0.00001 -0.00003 -0.00063 -0.00066 -0.00262 D65 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D66 3.14112 0.00000 0.00000 -0.00022 -0.00022 3.14089 D67 -0.00117 0.00000 0.00002 -0.00004 -0.00002 -0.00120 D68 -3.14147 0.00000 0.00001 0.00004 0.00005 -3.14142 D69 3.13909 0.00000 -0.00001 -0.00015 -0.00016 3.13893 D70 -0.00121 0.00000 -0.00002 -0.00007 -0.00008 -0.00129 D71 0.00041 0.00000 -0.00002 -0.00003 -0.00005 0.00036 D72 -3.14067 0.00000 -0.00001 -0.00002 -0.00003 -3.14070 D73 3.14071 0.00000 -0.00001 -0.00011 -0.00012 3.14058 D74 -0.00038 0.00000 -0.00001 -0.00010 -0.00011 -0.00048 D75 0.00076 0.00000 0.00001 0.00007 0.00007 0.00084 D76 -3.14114 0.00000 0.00000 0.00005 0.00006 -3.14109 D77 -3.14134 0.00000 0.00000 0.00005 0.00006 -3.14129 D78 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D79 -0.00122 0.00000 0.00000 -0.00003 -0.00003 -0.00125 D80 3.14131 0.00000 0.00000 0.00015 0.00015 3.14146 D81 3.14068 0.00000 0.00001 -0.00002 -0.00001 3.14067 D82 0.00003 0.00000 0.00000 0.00016 0.00017 0.00020 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007630 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-1.109424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074479 -0.018095 -0.144297 2 6 0 0.127917 0.552668 1.066863 3 6 0 1.246015 0.414018 2.088257 4 1 0 2.207104 0.616035 1.587945 5 6 0 1.293881 -0.999221 2.712484 6 1 0 1.442747 -1.769987 1.947522 7 1 0 2.106560 -1.085435 3.443150 8 1 0 0.354104 -1.233426 3.226369 9 14 0 1.146724 1.785926 3.425439 10 6 0 -0.437820 1.606442 4.449695 11 1 0 -0.504639 2.385473 5.218386 12 1 0 -1.326111 1.700163 3.813689 13 1 0 -0.497815 0.634867 4.953491 14 6 0 1.161023 3.479990 2.575815 15 1 0 1.080810 4.289061 3.311293 16 1 0 2.087311 3.639027 2.010922 17 1 0 0.326015 3.580586 1.872477 18 6 0 2.660312 1.644359 4.558154 19 6 0 3.959983 1.805645 4.039505 20 6 0 5.089716 1.703079 4.851550 21 6 0 4.946800 1.435716 6.214849 22 6 0 3.670985 1.272443 6.755023 23 6 0 2.545495 1.375444 5.934025 24 1 0 1.561760 1.244034 6.378841 25 1 0 3.550868 1.064533 7.815504 26 1 0 5.824671 1.355883 6.851017 27 1 0 6.080429 1.832635 4.422665 28 1 0 4.098450 2.017238 2.980358 29 6 0 1.149798 -0.825860 -0.815979 30 1 0 0.819002 -1.859734 -0.987424 31 1 0 1.391388 -0.409151 -1.803096 32 1 0 2.073082 -0.862464 -0.230777 33 1 0 -0.830215 0.131557 -0.735416 34 1 0 -0.766242 1.093196 1.383158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339976 0.000000 3 C 2.558030 1.520728 0.000000 4 H 2.819730 2.144426 1.102186 0.000000 5 C 3.257414 2.544779 1.545702 2.169704 0.000000 6 H 3.052375 2.810528 2.197359 2.531134 1.096087 7 H 4.258914 3.499307 2.196504 2.519304 1.096245 8 H 3.593969 2.811540 2.192003 3.088454 1.096409 9 Si 4.140920 2.849872 1.918344 2.422691 2.878716 10 C 4.899626 3.588042 3.135851 4.020713 3.578571 11 H 5.905158 4.581970 4.092571 4.864623 4.579343 12 H 4.536487 3.313004 3.353672 4.314265 3.919654 13 H 5.171202 3.937534 3.361441 4.317851 3.301899 14 C 4.562476 3.451588 3.105659 3.205060 4.483264 15 H 5.612967 4.461626 4.066825 4.210651 5.326340 16 H 4.697978 3.775723 3.333833 3.054789 4.757632 17 H 4.132936 3.139514 3.304560 3.522502 4.755735 18 C 5.618125 4.449037 3.100704 3.175687 3.501735 19 C 5.993945 5.009120 3.620720 3.240047 4.091009 20 C 7.285159 6.345609 4.906272 4.488010 5.127026 21 C 8.141978 7.106558 5.636349 5.439305 5.615985 22 C 7.886759 6.739924 5.328797 5.410408 5.210874 23 C 6.707748 5.496445 4.171681 4.424887 4.193317 24 H 6.808547 5.545359 4.381522 4.874786 4.306522 25 H 8.753045 7.584375 6.207807 6.386653 5.949276 26 H 9.158982 8.158101 6.673461 6.429159 6.572825 27 H 7.768770 6.952131 5.552791 4.951606 5.818520 28 H 5.486200 4.644520 3.391540 2.734844 4.127516 29 C 1.503313 2.547484 3.159295 2.995966 3.535656 30 H 2.157965 3.243051 3.848650 3.832596 3.828225 31 H 2.153784 3.279957 3.980122 3.635321 4.555014 32 H 2.171371 2.733155 2.773331 2.347695 3.047727 33 H 1.091004 2.084121 3.516198 3.854613 4.204576 34 H 2.067583 1.091665 2.237773 3.018346 3.223264 6 7 8 9 10 6 H 0.000000 7 H 1.773742 0.000000 8 H 1.763092 1.772004 0.000000 9 Si 3.862174 3.027592 3.127997 0.000000 10 C 4.604093 3.838385 3.191946 1.895282 0.000000 11 H 5.635487 4.692230 4.219242 2.510202 1.096468 12 H 4.815714 4.436224 3.431328 2.504597 1.096517 13 H 4.311027 3.467468 2.683139 2.522774 1.096069 14 C 5.294939 4.742300 4.826036 1.895235 3.094819 15 H 6.221168 5.473094 5.570743 2.506603 3.286128 16 H 5.447652 4.936820 5.312449 2.513870 4.056513 17 H 5.466384 5.235371 5.000853 2.511186 3.335077 18 C 4.467171 3.000275 3.920955 1.895794 3.100261 19 C 4.847475 3.485565 4.785343 2.879565 4.421380 20 C 5.813428 4.319563 5.804334 4.193787 5.542967 21 C 6.384747 4.701646 6.094931 4.726947 5.669130 22 C 6.110114 4.356090 5.452749 4.209714 4.723173 23 C 5.196345 3.528888 4.351988 2.901390 3.340174 24 H 5.360511 3.787019 4.187400 3.031252 2.802011 25 H 6.849225 5.081915 6.046492 5.056974 5.247091 26 H 7.281249 5.603386 7.054764 5.814010 6.711775 27 H 6.372858 5.026552 6.604745 5.033696 6.522229 28 H 4.739471 3.715963 4.964622 2.994043 4.785964 29 C 2.934985 4.372980 4.140027 4.981070 6.013646 30 H 3.001836 4.678390 4.285376 5.733376 6.569340 31 H 3.990194 5.337783 5.201049 5.675896 6.819531 32 H 2.442520 3.680839 3.878706 4.608690 5.857212 33 H 3.997548 5.250346 4.354485 4.894685 5.405056 34 H 3.660049 4.152469 3.172661 2.882746 3.126489 11 12 13 14 15 11 H 0.000000 12 H 1.765685 0.000000 13 H 1.770547 1.766375 0.000000 14 C 3.309921 3.299386 4.061995 0.000000 15 H 3.126387 3.570443 4.306042 1.096339 0.000000 16 H 4.310154 4.319793 4.936250 1.096543 1.768206 17 H 3.648751 3.167620 4.341498 1.096377 1.772525 18 C 3.316936 4.055726 3.339031 3.089834 3.323242 19 C 4.653902 5.291967 4.698728 3.574912 3.871341 20 C 5.647746 6.499231 5.689637 4.875553 5.013085 21 C 5.622557 6.721972 5.645901 5.635044 5.614097 22 C 4.586493 5.814238 4.585947 5.351537 5.260063 23 C 3.291749 4.426127 3.282016 4.198029 4.184876 24 H 2.630502 3.889455 2.577703 4.429796 4.348948 25 H 4.993699 6.340621 4.976701 6.245008 6.065202 26 H 6.617077 7.776733 6.640353 6.673740 6.605861 27 H 6.655969 7.432715 6.707438 5.506832 5.680261 28 H 5.131549 5.497349 5.189398 3.306324 3.791682 29 C 7.033021 5.826212 6.175366 5.481308 6.572789 30 H 7.634520 6.350202 6.576589 6.428554 7.507010 31 H 7.791409 6.586522 7.092992 5.861173 6.951736 32 H 6.847417 5.871906 5.977303 5.250306 6.330014 33 H 6.374473 4.837437 5.720794 5.112855 6.108413 34 H 4.055539 2.566972 3.609626 3.291438 4.164476 16 17 18 19 20 16 H 0.000000 17 H 1.767695 0.000000 18 C 3.285639 4.051022 0.000000 19 C 3.314112 4.588262 1.408600 0.000000 20 C 4.564154 5.923915 2.447761 1.395075 0.000000 21 C 5.541142 6.693901 2.831289 2.417183 1.396600 22 C 5.533104 6.352606 2.446634 2.782420 2.412770 23 C 4.552415 5.126882 1.406599 2.403135 2.784270 24 H 5.009083 5.224352 2.163788 3.396965 3.871668 25 H 6.516378 7.214552 3.426312 3.869727 3.400120 26 H 6.527414 7.744055 3.918368 3.403520 2.158372 27 H 5.002455 6.532387 3.427975 2.154956 1.087309 28 H 2.759472 4.231161 2.167192 1.088916 2.140716 29 C 5.367077 5.227158 6.104502 6.196587 7.351148 30 H 6.390232 6.165968 6.813408 6.969275 8.063886 31 H 5.605246 5.528369 6.803864 6.755664 7.900852 32 H 5.028801 5.216955 5.437174 5.377222 6.442991 33 H 5.325098 4.475911 6.518760 6.967671 8.290324 34 H 3.875320 2.760357 4.703792 5.468178 6.833298 21 22 23 24 25 21 C 0.000000 22 C 1.395045 0.000000 23 C 2.418421 1.396916 0.000000 24 H 3.394426 2.142697 1.087595 0.000000 25 H 2.156038 1.087324 2.155783 2.460238 0.000000 26 H 1.087080 2.157439 3.405034 4.290440 2.487026 27 H 2.157449 3.399873 3.871563 4.958977 4.301165 28 H 3.394082 3.871117 3.398194 4.310723 4.958440 29 C 8.304486 8.251020 7.235763 7.497974 9.156485 30 H 8.931486 8.825522 7.832855 8.027885 9.669848 31 H 8.962808 9.014750 8.023702 8.349020 9.967575 32 H 7.421992 7.477468 6.575424 6.955993 8.404749 33 H 9.131315 8.813008 7.577871 7.587609 9.653112 34 H 7.490087 6.969796 5.635394 5.513547 7.746828 26 27 28 29 30 26 H 0.000000 27 H 2.487891 0.000000 28 H 4.289433 2.458164 0.000000 29 C 9.241065 7.669558 5.584795 0.000000 30 H 9.840634 8.401504 6.444299 1.098961 0.000000 31 H 9.882460 8.110044 6.008076 1.098368 1.759869 32 H 8.315485 6.706483 4.765101 1.093735 1.771943 33 H 10.165651 8.789566 6.454031 2.200816 2.597820 34 H 8.567767 7.527436 5.202897 3.491445 4.105174 31 32 33 34 31 H 0.000000 32 H 1.772678 0.000000 33 H 2.523455 3.109964 0.000000 34 H 4.130935 3.806725 2.327487 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0208775 0.3291246 0.3014181 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5740739651 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000095 0.000030 -0.000006 Rot= 1.000000 -0.000002 -0.000002 -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) = -796.936540641 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 0.001870713 0.003212348 -0.001589809 2 6 -0.002778262 -0.005831984 0.002212764 3 6 0.000566437 0.006659769 0.000334146 4 1 0.000352522 -0.004035572 -0.000943998 5 6 -0.000001821 -0.000007772 0.000002273 6 1 -0.000004397 0.000002338 -0.000000999 7 1 -0.000002355 0.000004004 0.000003035 8 1 -0.000000886 -0.000000463 0.000003623 9 14 0.000001269 -0.000000427 -0.000012018 10 6 0.000001633 -0.000012609 -0.000007665 11 1 0.000003506 0.000007248 -0.000002019 12 1 0.000001330 0.000006031 -0.000000417 13 1 -0.000002415 0.000006248 0.000000318 14 6 -0.000007715 -0.000001889 0.000000941 15 1 0.000002975 0.000004852 -0.000007354 16 1 0.000006588 -0.000006883 -0.000000283 17 1 0.000003739 0.000003500 -0.000003401 18 6 -0.000018841 0.000002039 0.000028958 19 6 0.000004632 -0.000000931 -0.000013134 20 6 -0.000000400 0.000000596 -0.000004418 21 6 -0.000004271 0.000000941 0.000003838 22 6 0.000003990 0.000002555 0.000000806 23 6 0.000010638 -0.000001809 -0.000009804 24 1 -0.000002904 0.000004873 0.000000011 25 1 -0.000001169 0.000003671 0.000000385 26 1 -0.000000480 -0.000000698 0.000000419 27 1 0.000000306 -0.000001254 0.000000294 28 1 -0.000000188 0.000000897 0.000000483 29 6 -0.000003880 -0.000000835 0.000002518 30 1 -0.000002041 -0.000004455 0.000002865 31 1 0.000000373 -0.000004710 0.000000040 32 1 0.000001849 -0.000005191 0.000002400 33 1 -0.000000330 -0.000001736 -0.000002839 34 1 -0.000000143 -0.000002692 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.006659769 RMS 0.001107295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243316 RMS 0.000388873 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= -1.43D-07 DEPred=-1.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00086 0.00096 0.00164 0.00187 0.00247 Eigenvalues --- 0.00278 0.01069 0.01430 0.01915 0.01981 Eigenvalues --- 0.02074 0.02113 0.02140 0.02144 0.02152 Eigenvalues --- 0.02169 0.02467 0.02845 0.03024 0.03252 Eigenvalues --- 0.03824 0.04085 0.04204 0.04863 0.05273 Eigenvalues --- 0.05434 0.05473 0.05644 0.05686 0.05836 Eigenvalues --- 0.07120 0.07246 0.08995 0.11870 0.12655 Eigenvalues --- 0.13638 0.14211 0.15339 0.15722 0.15923 Eigenvalues --- 0.15966 0.15993 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16053 0.16064 0.16103 0.16199 Eigenvalues --- 0.16283 0.16392 0.16580 0.17085 0.17392 Eigenvalues --- 0.18608 0.19735 0.19896 0.19986 0.20870 Eigenvalues --- 0.21997 0.22033 0.23079 0.23481 0.25687 Eigenvalues --- 0.28604 0.32059 0.32602 0.33809 0.33861 Eigenvalues --- 0.33883 0.34010 0.34072 0.34092 0.34096 Eigenvalues --- 0.34106 0.34149 0.34248 0.34475 0.34591 Eigenvalues --- 0.34644 0.34753 0.34959 0.35008 0.35105 Eigenvalues --- 0.35124 0.35130 0.35153 0.41345 0.41428 Eigenvalues --- 0.44736 0.45535 0.46263 0.46343 0.59206 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.49550320D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41479 -0.42682 0.01203 Iteration 1 RMS(Cart)= 0.00101524 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53219 0.00000 -0.00001 0.00000 -0.00001 2.53218 R2 2.84085 0.00000 0.00000 -0.00001 0.00000 2.84085 R3 2.06170 0.00000 0.00000 0.00001 0.00001 2.06171 R4 2.87376 0.00002 0.00003 0.00005 0.00008 2.87384 R5 2.06295 0.00000 -0.00002 0.00000 -0.00001 2.06294 R6 2.08283 0.00000 -0.00001 -0.00001 -0.00002 2.08281 R7 2.92095 0.00000 0.00002 -0.00001 0.00000 2.92096 R8 3.62515 -0.00001 -0.00002 -0.00003 -0.00005 3.62510 R9 2.07130 0.00000 0.00000 -0.00001 -0.00001 2.07130 R10 2.07160 0.00000 -0.00001 0.00000 0.00000 2.07160 R11 2.07191 0.00000 0.00000 0.00000 0.00001 2.07192 R12 3.58156 -0.00001 0.00000 -0.00003 -0.00003 3.58153 R13 3.58147 0.00000 -0.00001 0.00000 -0.00001 3.58147 R14 3.58253 0.00000 0.00000 0.00000 -0.00001 3.58253 R15 2.07202 0.00000 0.00001 0.00000 0.00001 2.07204 R16 2.07212 0.00000 0.00000 0.00000 -0.00001 2.07211 R17 2.07127 0.00000 -0.00001 0.00000 -0.00001 2.07126 R18 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R19 2.07217 0.00000 0.00001 0.00000 0.00001 2.07218 R20 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R21 2.66187 0.00001 0.00001 0.00001 0.00002 2.66189 R22 2.65809 -0.00001 -0.00001 -0.00002 -0.00002 2.65806 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05775 0.00000 0.00000 0.00000 -0.00001 2.05775 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 2.63625 0.00000 -0.00001 0.00000 -0.00001 2.63625 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63979 0.00000 0.00000 0.00000 0.00001 2.63979 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05526 0.00000 0.00000 0.00001 0.00001 2.05527 R32 2.07674 0.00000 0.00000 0.00001 0.00001 2.07675 R33 2.07561 0.00000 0.00001 0.00000 0.00001 2.07562 R34 2.06686 0.00000 -0.00001 0.00001 -0.00001 2.06685 A1 2.21955 0.00000 0.00002 0.00003 0.00005 2.21961 A2 2.05372 0.00000 0.00002 -0.00001 0.00001 2.05373 A3 2.00950 0.00000 -0.00004 -0.00002 -0.00006 2.00944 A4 2.21126 0.00003 -0.00006 -0.00003 -0.00009 2.21117 A5 2.02653 0.00014 0.00007 -0.00002 0.00005 2.02658 A6 2.04066 -0.00003 0.00002 0.00003 0.00005 2.04070 A7 1.89603 0.00003 -0.00008 0.00000 -0.00008 1.89594 A8 1.95775 -0.00036 0.00005 -0.00005 0.00001 1.95776 A9 1.94434 0.00040 -0.00003 -0.00002 -0.00005 1.94428 A10 1.90064 -0.00109 0.00000 0.00004 0.00003 1.90067 A11 1.80335 0.00113 0.00007 -0.00003 0.00004 1.80339 A12 1.95408 -0.00004 0.00000 0.00006 0.00006 1.95414 A13 1.94475 -0.00001 0.00001 -0.00005 -0.00004 1.94471 A14 1.94339 0.00000 -0.00002 -0.00002 -0.00004 1.94335 A15 1.93697 0.00000 0.00000 0.00003 0.00003 1.93700 A16 1.88512 0.00001 0.00003 0.00004 0.00007 1.88519 A17 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A18 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-0.00016 -0.00026 -0.00003 -0.00030 -1.07826 D33 3.10317 -0.00016 -0.00028 -0.00004 -0.00032 3.10285 D34 1.02662 -0.00015 -0.00026 0.00000 -0.00026 1.02636 D35 3.14062 0.00000 -0.00044 -0.00025 -0.00070 3.13992 D36 -1.06138 0.00000 -0.00050 -0.00029 -0.00079 -1.06217 D37 1.03291 0.00000 -0.00042 -0.00025 -0.00068 1.03224 D38 -1.04485 0.00000 -0.00044 -0.00031 -0.00074 -1.04559 D39 1.03634 0.00000 -0.00050 -0.00034 -0.00084 1.03550 D40 3.13063 0.00000 -0.00042 -0.00031 -0.00073 3.12991 D41 1.04602 0.00000 -0.00040 -0.00030 -0.00069 1.04533 D42 3.12721 0.00000 -0.00046 -0.00033 -0.00079 3.12642 D43 -1.06168 0.00000 -0.00038 -0.00029 -0.00068 -1.06236 D44 3.11763 0.00000 -0.00018 0.00000 -0.00018 3.11745 D45 -1.07430 0.00000 -0.00016 -0.00002 -0.00017 -1.07447 D46 1.01989 0.00000 -0.00026 -0.00004 -0.00029 1.01960 D47 1.00317 0.00000 -0.00021 0.00001 -0.00020 1.00298 D48 3.09443 0.00000 -0.00018 -0.00001 -0.00019 3.09424 D49 -1.09456 0.00000 -0.00028 -0.00003 -0.00031 -1.09487 D50 -1.09351 0.00000 -0.00025 -0.00002 -0.00027 -1.09378 D51 0.99774 0.00000 -0.00022 -0.00004 -0.00026 0.99748 D52 3.09194 0.00000 -0.00032 -0.00006 -0.00038 3.09156 D53 1.07771 0.00000 0.00063 0.00064 0.00127 1.07898 D54 -2.06190 0.00000 0.00081 0.00078 0.00159 -2.06031 D55 -3.09125 0.00000 0.00063 0.00068 0.00131 -3.08994 D56 0.05233 0.00000 0.00081 0.00081 0.00162 0.05395 D57 -0.99737 0.00000 0.00066 0.00072 0.00138 -0.99599 D58 2.14620 0.00000 0.00085 0.00085 0.00170 2.14790 D59 -3.13892 0.00000 0.00020 0.00011 0.00031 -3.13860 D60 0.00416 0.00000 0.00025 0.00013 0.00038 0.00454 D61 0.00079 0.00000 0.00003 -0.00002 0.00001 0.00080 D62 -3.13931 0.00000 0.00008 0.00000 0.00008 -3.13924 D63 3.14011 0.00000 -0.00019 -0.00012 -0.00032 3.13979 D64 -0.00262 0.00000 -0.00027 -0.00011 -0.00038 -0.00300 D65 0.00043 0.00000 -0.00002 0.00001 -0.00001 0.00042 D66 3.14089 0.00000 -0.00009 0.00002 -0.00007 3.14082 D67 -0.00120 0.00000 -0.00001 0.00003 0.00001 -0.00119 D68 -3.14142 0.00000 0.00002 0.00000 0.00002 -3.14140 D69 3.13893 0.00000 -0.00006 0.00001 -0.00005 3.13887 D70 -0.00129 0.00000 -0.00003 -0.00002 -0.00005 -0.00134 D71 0.00036 0.00000 -0.00002 -0.00002 -0.00004 0.00032 D72 -3.14070 0.00000 -0.00001 -0.00004 -0.00005 -3.14075 D73 3.14058 0.00000 -0.00005 0.00000 -0.00005 3.14054 D74 -0.00048 0.00000 -0.00004 -0.00001 -0.00005 -0.00053 D75 0.00084 0.00000 0.00003 0.00001 0.00004 0.00088 D76 -3.14109 0.00000 0.00002 0.00001 0.00003 -3.14105 D77 -3.14129 0.00000 0.00002 0.00003 0.00005 -3.14123 D78 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00002 D79 -0.00125 0.00000 -0.00001 -0.00001 -0.00002 -0.00126 D80 3.14146 0.00000 0.00006 -0.00002 0.00005 3.14151 D81 3.14067 0.00000 -0.00001 0.00000 -0.00001 3.14067 D82 0.00020 0.00000 0.00007 -0.00001 0.00006 0.00025 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005654 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-2.356552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074386 -0.018410 -0.143992 2 6 0 0.127793 0.552548 1.067075 3 6 0 1.246025 0.414086 2.088415 4 1 0 2.207004 0.616118 1.587917 5 6 0 1.294054 -0.999081 2.712798 6 1 0 1.442628 -1.769914 1.947853 7 1 0 2.106968 -1.085183 3.443210 8 1 0 0.354451 -1.233218 3.227042 9 14 0 1.146719 1.786197 3.425349 10 6 0 -0.437963 1.607121 4.449430 11 1 0 -0.504305 2.385926 5.218402 12 1 0 -1.326172 1.701664 3.813435 13 1 0 -0.498578 0.635411 4.952879 14 6 0 1.161402 3.480058 2.575337 15 1 0 1.081011 4.289412 3.310482 16 1 0 2.087927 3.638782 2.010732 17 1 0 0.326701 3.580527 1.871617 18 6 0 2.660184 1.644608 4.558221 19 6 0 3.959784 1.807208 4.039775 20 6 0 5.089558 1.704322 4.851720 21 6 0 4.946755 1.435288 6.214706 22 6 0 3.671022 1.270725 6.754671 23 6 0 2.545489 1.374056 5.933769 24 1 0 1.561809 1.241662 6.378425 25 1 0 3.550997 1.061541 7.814911 26 1 0 5.824658 1.355154 6.850794 27 1 0 6.080206 1.834933 4.423006 28 1 0 4.098141 2.020162 2.980890 29 6 0 1.149652 -0.826335 -0.815559 30 1 0 0.818762 -1.860220 -0.986791 31 1 0 1.391196 -0.409842 -1.802782 32 1 0 2.072978 -0.862903 -0.230425 33 1 0 -0.830296 0.131136 -0.735166 34 1 0 -0.766360 1.093106 1.383315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339973 0.000000 3 C 2.558013 1.520773 0.000000 4 H 2.819609 2.144397 1.102178 0.000000 5 C 3.257384 2.544823 1.545705 2.169724 0.000000 6 H 3.052158 2.810408 2.197332 2.531200 1.096083 7 H 4.258805 3.499331 2.196475 2.519235 1.096242 8 H 3.594171 2.811724 2.192028 3.088483 1.096412 9 Si 4.140857 2.849835 1.918318 2.422694 2.878751 10 C 4.899426 3.587831 3.135848 4.020721 3.578836 11 H 5.905166 4.581958 4.092509 4.864550 4.579347 12 H 4.536678 3.313152 3.354065 4.314473 3.920588 13 H 5.170480 3.936836 3.361217 4.317814 3.301977 14 C 4.562415 3.451597 3.105550 3.204752 4.483211 15 H 5.612843 4.461575 4.066795 4.210484 5.326422 16 H 4.698110 3.775904 3.333691 3.054414 4.757405 17 H 4.132637 3.139349 3.304316 3.521895 4.755646 18 C 5.618077 4.449011 3.100641 3.175826 3.501570 19 C 5.994423 5.009518 3.621199 3.240763 4.091729 20 C 7.285388 6.345804 4.906455 4.488398 5.127302 21 C 8.141638 7.106317 5.636004 5.439160 5.615314 22 C 7.886013 6.739362 5.328075 5.409918 5.209485 23 C 6.707047 5.495893 4.170959 4.424418 4.191959 24 H 6.807506 5.544522 4.380501 4.874070 4.304584 25 H 8.751986 7.583581 6.206840 6.385936 5.947396 26 H 9.158567 8.157810 6.673062 6.428956 6.572048 27 H 7.769313 6.952555 5.553236 4.952266 5.819253 28 H 5.487374 4.645455 3.392721 2.736442 4.129238 29 C 1.503311 2.547514 3.159272 2.995891 3.535533 30 H 2.157932 3.243032 3.848625 3.832570 3.828109 31 H 2.153786 3.280010 3.980119 3.635241 4.554899 32 H 2.171407 2.733268 2.773368 2.347729 3.047594 33 H 1.091009 2.084129 3.516216 3.854492 4.204605 34 H 2.067604 1.091659 2.237840 3.018323 3.223364 6 7 8 9 10 6 H 0.000000 7 H 1.773781 0.000000 8 H 1.763092 1.771993 0.000000 9 Si 3.862186 3.027741 3.127919 0.000000 10 C 4.604224 3.838965 3.192127 1.895265 0.000000 11 H 5.635428 4.692403 4.219144 2.510098 1.096475 12 H 4.816482 4.437345 3.432474 2.504585 1.096514 13 H 4.310922 3.468200 2.682899 2.522827 1.096063 14 C 5.294812 4.742227 4.826060 1.895231 3.094849 15 H 6.221170 5.473250 5.570842 2.506710 3.286209 16 H 5.447417 4.936415 5.312318 2.513779 4.056479 17 H 5.466107 5.235275 5.001008 2.511202 3.335291 18 C 4.467149 3.000175 3.920500 1.895791 3.100284 19 C 4.848506 3.486364 4.785723 2.879461 4.421316 20 C 5.814022 4.319846 5.804304 4.193711 5.542993 21 C 6.384220 4.700888 6.093957 4.726936 5.669296 22 C 6.108741 4.354576 5.451012 4.209774 4.723458 23 C 5.195033 3.527469 4.350275 2.901480 3.340444 24 H 5.358522 3.785088 4.184968 3.031415 2.802440 25 H 6.847243 5.079903 6.044202 5.057068 5.247468 26 H 7.280595 5.602507 7.053681 5.813999 6.711964 27 H 6.374044 5.027295 6.605161 5.033587 6.522203 28 H 4.741687 3.717751 4.965912 2.993856 4.785756 29 C 2.934728 4.372708 4.140111 4.981028 6.013514 30 H 3.001584 4.678149 4.285453 5.733315 6.569195 31 H 3.989951 5.337495 5.201146 5.675889 6.819394 32 H 2.442316 3.680511 3.878730 4.608728 5.857209 33 H 3.997345 5.250312 4.354788 4.894660 5.404858 34 H 3.659948 4.152605 3.172905 2.882733 3.126199 11 12 13 14 15 11 H 0.000000 12 H 1.765676 0.000000 13 H 1.770547 1.766391 0.000000 14 C 3.310211 3.299030 4.062050 0.000000 15 H 3.126763 3.569865 4.306308 1.096336 0.000000 16 H 4.310274 4.319519 4.936241 1.096550 1.768205 17 H 3.649468 3.167456 4.341540 1.096377 1.772522 18 C 3.316532 4.055736 3.339463 3.089831 3.323496 19 C 4.653189 5.291852 4.699346 3.574066 3.870470 20 C 5.647153 6.499202 5.690348 4.874994 5.012639 21 C 5.622312 6.722103 5.646562 5.635156 5.614670 22 C 4.586627 5.814510 4.586463 5.352212 5.261470 23 C 3.291940 4.426386 3.282390 4.198810 4.186362 24 H 2.631315 3.889885 2.577773 4.431052 4.351117 25 H 4.994130 6.341005 4.977135 6.246001 6.067113 26 H 6.616870 7.776888 6.641041 6.673882 6.606502 27 H 6.655227 7.432616 6.708206 5.505902 5.679272 28 H 5.130571 5.497067 5.190000 3.304574 3.789617 29 C 7.032986 5.826498 6.174807 5.481181 6.572655 30 H 7.634441 6.350585 6.575959 6.428432 7.506884 31 H 7.791423 6.586687 7.092444 5.861063 6.951595 32 H 6.847408 5.872311 5.976996 5.250198 6.329958 33 H 6.374584 4.837584 5.719981 5.112883 6.108324 34 H 4.055607 2.566947 3.608736 3.291615 4.164508 16 17 18 19 20 16 H 0.000000 17 H 1.767672 0.000000 18 C 3.285409 4.051021 0.000000 19 C 3.312933 4.587468 1.408611 0.000000 20 C 4.563237 5.923341 2.447767 1.395073 0.000000 21 C 5.540910 6.693981 2.831283 2.417181 1.396604 22 C 5.533430 6.353258 2.446625 2.782419 2.412773 23 C 4.552863 5.127632 1.406586 2.403136 2.784276 24 H 5.009963 5.225620 2.163778 3.396971 3.871679 25 H 6.516996 7.215547 3.426302 3.869726 3.400124 26 H 6.527198 7.744161 3.918364 3.403518 2.158377 27 H 5.001123 6.531425 3.427982 2.154954 1.087308 28 H 2.757190 4.229538 2.167195 1.088912 2.140716 29 C 5.367080 5.226720 6.104489 6.197311 7.351539 30 H 6.390223 6.165578 6.813356 6.970109 8.064358 31 H 5.605326 5.527876 6.803930 6.756363 7.901264 32 H 5.028735 5.216525 5.437238 5.378117 6.443492 33 H 5.325369 4.475741 6.518742 6.968080 8.290529 34 H 3.875703 2.760523 4.703763 5.468378 6.833388 21 22 23 24 25 21 C 0.000000 22 C 1.395041 0.000000 23 C 2.418420 1.396919 0.000000 24 H 3.394430 2.142705 1.087600 0.000000 25 H 2.156034 1.087324 2.155785 2.460245 0.000000 26 H 1.087080 2.157433 3.405033 4.290443 2.487019 27 H 2.157456 3.399877 3.871568 4.958987 4.301169 28 H 3.394081 3.871112 3.398187 4.310718 4.958435 29 C 8.304069 8.250052 7.234882 7.496659 9.155084 30 H 8.930973 8.824310 7.831748 8.026220 9.668080 31 H 8.962513 9.013985 8.023024 8.347978 9.966431 32 H 7.421590 7.476475 6.574537 6.954667 8.403301 33 H 9.131038 8.812388 7.577299 7.586739 9.652212 34 H 7.489935 6.969460 5.635060 5.513036 7.746354 26 27 28 29 30 26 H 0.000000 27 H 2.487900 0.000000 28 H 4.289435 2.458168 0.000000 29 C 9.240539 7.670416 5.586516 0.000000 30 H 9.839989 8.402551 6.446254 1.098966 0.000000 31 H 9.882064 8.110874 6.009659 1.098371 1.759863 32 H 8.314960 6.707505 4.767169 1.093732 1.771945 33 H 10.165305 8.790034 6.454997 2.200775 2.597731 34 H 8.567586 7.527650 5.203370 3.491476 4.105137 31 32 33 34 31 H 0.000000 32 H 1.772681 0.000000 33 H 2.523388 3.109964 0.000000 34 H 4.130995 3.806832 2.327539 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0207651 0.3291278 0.3014536 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5801063598 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000051 0.000023 0.000023 Rot= 1.000000 -0.000002 -0.000002 -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) = -796.936540667 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 0.001858763 0.003213081 -0.001597054 2 6 -0.002752224 -0.005839076 0.002221939 3 6 0.000537647 0.006656059 0.000315437 4 1 0.000359332 -0.004037018 -0.000939530 5 6 -0.000003179 0.000001985 0.000002219 6 1 -0.000000713 -0.000001413 0.000002318 7 1 -0.000000906 -0.000000561 0.000001610 8 1 -0.000001173 0.000001049 0.000000875 9 14 0.000001458 0.000003054 -0.000003613 10 6 0.000001001 0.000000913 -0.000001781 11 1 0.000001433 0.000003693 -0.000002090 12 1 0.000000039 0.000001997 -0.000000854 13 1 -0.000001446 0.000003230 -0.000000010 14 6 -0.000000458 -0.000000409 -0.000005387 15 1 0.000003151 0.000001391 -0.000003597 16 1 0.000003657 -0.000002548 -0.000000526 17 1 0.000002553 0.000000830 -0.000001545 18 6 -0.000006577 -0.000000889 0.000010701 19 6 0.000002170 0.000002237 -0.000003897 20 6 -0.000001147 -0.000001127 -0.000002194 21 6 -0.000001372 0.000001143 0.000000912 22 6 0.000001025 0.000001271 0.000000812 23 6 0.000002585 0.000003096 -0.000003059 24 1 -0.000001146 0.000003484 -0.000000567 25 1 -0.000001182 0.000003719 0.000000190 26 1 -0.000000499 0.000001183 0.000000554 27 1 0.000000714 -0.000001779 0.000000852 28 1 0.000000279 -0.000001495 -0.000000378 29 6 -0.000004791 -0.000004004 -0.000002334 30 1 0.000000737 -0.000002706 0.000003520 31 1 0.000000420 -0.000004212 0.000002447 32 1 0.000001851 -0.000003527 0.000004763 33 1 -0.000000967 -0.000001745 0.000001226 34 1 -0.000001033 -0.000000905 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006656059 RMS 0.001106742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243730 RMS 0.000388904 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= -2.60D-08 DEPred=-2.36D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.59D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00086 0.00095 0.00163 0.00190 0.00251 Eigenvalues --- 0.00277 0.01045 0.01444 0.01913 0.01970 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02170 0.02467 0.02877 0.03033 0.03279 Eigenvalues --- 0.03826 0.04074 0.04176 0.04806 0.05289 Eigenvalues --- 0.05429 0.05470 0.05639 0.05657 0.05846 Eigenvalues --- 0.07132 0.07262 0.08987 0.11844 0.12637 Eigenvalues --- 0.13611 0.14037 0.15183 0.15702 0.15923 Eigenvalues --- 0.15979 0.15993 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16047 0.16064 0.16104 0.16201 Eigenvalues --- 0.16270 0.16373 0.16580 0.16942 0.17387 Eigenvalues --- 0.18666 0.19693 0.19835 0.19986 0.20611 Eigenvalues --- 0.21988 0.22025 0.22367 0.23472 0.25204 Eigenvalues --- 0.28646 0.32074 0.32646 0.33809 0.33875 Eigenvalues --- 0.33888 0.34010 0.34075 0.34092 0.34097 Eigenvalues --- 0.34105 0.34149 0.34239 0.34471 0.34590 Eigenvalues --- 0.34639 0.34752 0.34951 0.34997 0.35093 Eigenvalues --- 0.35124 0.35129 0.35153 0.41342 0.41408 Eigenvalues --- 0.44678 0.45535 0.46257 0.46340 0.59157 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.42061733D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19724 -0.25280 0.04817 0.00740 Iteration 1 RMS(Cart)= 0.00011944 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53218 0.00000 0.00000 0.00000 0.00000 2.53218 R2 2.84085 0.00000 0.00000 0.00000 0.00000 2.84084 R3 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R4 2.87384 0.00000 0.00001 0.00000 0.00001 2.87385 R5 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R6 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 R7 2.92096 0.00000 0.00000 0.00000 -0.00001 2.92095 R8 3.62510 0.00000 -0.00001 0.00001 0.00001 3.62510 R9 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R10 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R11 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R12 3.58153 0.00000 -0.00001 0.00000 0.00000 3.58153 R13 3.58147 0.00000 0.00000 0.00000 0.00000 3.58147 R14 3.58253 0.00000 0.00000 0.00000 0.00000 3.58252 R15 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R16 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R17 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R18 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R21 2.66189 0.00000 0.00000 0.00001 0.00001 2.66190 R22 2.65806 0.00000 0.00000 -0.00001 -0.00001 2.65805 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05774 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63624 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63979 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07675 0.00000 0.00000 0.00000 0.00000 2.07674 R33 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R34 2.06685 0.00000 0.00000 0.00001 0.00001 2.06686 A1 2.21961 0.00000 0.00000 -0.00001 -0.00001 2.21960 A2 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 A3 2.00944 0.00000 0.00000 0.00001 0.00001 2.00945 A4 2.21117 0.00004 -0.00002 0.00000 -0.00002 2.21115 A5 2.02658 0.00014 0.00000 0.00000 0.00000 2.02658 A6 2.04070 -0.00004 0.00001 0.00001 0.00002 2.04072 A7 1.89594 0.00003 0.00000 0.00000 0.00000 1.89594 A8 1.95776 -0.00036 -0.00002 0.00001 0.00000 1.95775 A9 1.94428 0.00041 0.00000 -0.00002 -0.00002 1.94426 A10 1.90067 -0.00109 0.00000 0.00000 0.00001 1.90068 A11 1.80339 0.00112 -0.00001 0.00001 0.00000 1.80339 A12 1.95414 -0.00004 0.00002 0.00000 0.00002 1.95416 A13 1.94471 0.00000 -0.00001 0.00001 0.00000 1.94471 A14 1.94335 0.00000 0.00000 0.00001 0.00000 1.94335 A15 1.93700 0.00000 0.00001 -0.00001 0.00000 1.93700 A16 1.88519 0.00000 0.00001 -0.00002 -0.00001 1.88519 A17 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A18 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A19 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A20 1.90318 0.00000 -0.00002 0.00000 -0.00002 1.90316 A21 1.89834 0.00000 0.00000 0.00001 0.00001 1.89835 A22 1.91056 0.00000 0.00001 0.00002 0.00003 1.91059 A23 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A24 1.90559 0.00000 0.00000 -0.00003 -0.00003 1.90556 A25 1.94166 0.00000 -0.00001 0.00000 -0.00002 1.94164 A26 1.93450 0.00000 0.00000 0.00000 0.00001 1.93450 A27 1.95864 0.00000 0.00001 0.00000 0.00001 1.95866 A28 1.87184 0.00000 0.00000 0.00000 0.00000 1.87185 A29 1.87992 0.00000 0.00000 0.00000 0.00000 1.87992 A30 1.87345 0.00000 0.00000 -0.00001 0.00000 1.87345 A31 1.93744 0.00000 0.00002 0.00000 0.00002 1.93746 A32 1.94641 0.00000 -0.00001 -0.00002 -0.00004 1.94637 A33 1.94322 0.00000 0.00000 0.00002 0.00002 1.94324 A34 1.87587 0.00000 0.00000 -0.00001 -0.00001 1.87585 A35 1.88275 0.00000 0.00000 0.00000 0.00000 1.88275 A36 1.87499 0.00000 0.00000 0.00001 0.00001 1.87500 A37 2.10364 -0.00001 -0.00002 -0.00003 -0.00005 2.10359 A38 2.13371 0.00001 0.00002 0.00003 0.00005 2.13376 A39 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A40 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A41 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A42 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A45 2.09566 0.00000 0.00000 -0.00001 -0.00001 2.09566 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12141 0.00000 0.00000 0.00000 0.00000 2.12141 A53 2.09092 0.00000 0.00000 0.00000 0.00000 2.09091 A54 2.07085 0.00000 0.00000 0.00000 0.00000 2.07086 A55 1.93890 0.00000 0.00000 0.00001 0.00001 1.93891 A56 1.93374 0.00000 0.00000 0.00001 0.00001 1.93374 A57 1.96362 0.00000 0.00000 -0.00001 -0.00001 1.96361 A58 1.85762 0.00000 0.00000 0.00001 0.00001 1.85763 A59 1.88187 0.00000 0.00000 -0.00001 -0.00001 1.88186 A60 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 D1 -0.09774 0.00082 -0.00002 0.00000 -0.00002 -0.09776 D2 -3.13109 -0.00082 0.00003 -0.00002 0.00002 -3.13108 D3 3.07626 0.00082 -0.00003 0.00001 -0.00002 3.07624 D4 0.04291 -0.00082 0.00002 -0.00001 0.00001 0.04292 D5 2.04014 0.00000 0.00001 0.00001 0.00001 2.04015 D6 -2.18204 0.00000 0.00001 0.00003 0.00003 -2.18200 D7 -0.07158 0.00000 0.00001 0.00002 0.00003 -0.07154 D8 -1.13316 0.00000 0.00002 0.00000 0.00002 -1.13314 D9 0.92785 0.00000 0.00002 0.00002 0.00004 0.92789 D10 3.03831 0.00000 0.00002 0.00001 0.00003 3.03835 D11 0.87266 -0.00324 0.00000 0.00000 0.00000 0.87266 D12 -1.22926 -0.00168 0.00001 -0.00001 -0.00001 -1.22927 D13 2.84775 -0.00166 -0.00001 -0.00001 -0.00001 2.84773 D14 -2.37794 -0.00159 -0.00005 0.00001 -0.00003 -2.37798 D15 1.80332 -0.00002 -0.00004 0.00000 -0.00004 1.80328 D16 -0.40286 -0.00001 -0.00006 0.00001 -0.00005 -0.40291 D17 1.03132 -0.00038 0.00001 0.00001 0.00002 1.03134 D18 3.13730 -0.00038 0.00001 0.00001 0.00002 3.13732 D19 -1.04920 -0.00038 0.00001 0.00001 0.00003 -1.04917 D20 -1.06786 0.00054 0.00002 0.00000 0.00002 -1.06784 D21 1.03812 0.00054 0.00002 0.00000 0.00002 1.03814 D22 3.13481 0.00054 0.00002 0.00000 0.00002 3.13484 D23 -3.05103 -0.00016 0.00001 0.00000 0.00001 -3.05102 D24 -0.94505 -0.00016 0.00001 -0.00001 0.00000 -0.94504 D25 1.15164 -0.00016 0.00001 0.00000 0.00001 1.15165 D26 1.12991 -0.00034 -0.00004 0.00005 0.00002 1.12992 D27 -0.97218 -0.00035 -0.00004 0.00003 -0.00001 -0.97219 D28 -3.04866 -0.00034 -0.00003 0.00006 0.00002 -3.04863 D29 -3.12083 0.00050 -0.00005 0.00005 0.00000 -3.12083 D30 1.06027 0.00050 -0.00005 0.00002 -0.00002 1.06024 D31 -1.01622 0.00050 -0.00004 0.00005 0.00001 -1.01620 D32 -1.07826 -0.00016 -0.00003 0.00005 0.00002 -1.07824 D33 3.10285 -0.00016 -0.00004 0.00003 -0.00001 3.10284 D34 1.02636 -0.00016 -0.00003 0.00005 0.00003 1.02639 D35 3.13992 0.00000 -0.00009 0.00005 -0.00004 3.13989 D36 -1.06217 0.00000 -0.00009 0.00005 -0.00004 -1.06221 D37 1.03224 0.00000 -0.00008 0.00005 -0.00003 1.03220 D38 -1.04559 0.00000 -0.00010 0.00006 -0.00004 -1.04563 D39 1.03550 0.00000 -0.00011 0.00007 -0.00004 1.03546 D40 3.12991 0.00000 -0.00010 0.00006 -0.00003 3.12987 D41 1.04533 0.00000 -0.00010 0.00004 -0.00005 1.04528 D42 3.12642 0.00000 -0.00010 0.00005 -0.00006 3.12636 D43 -1.06236 0.00000 -0.00009 0.00004 -0.00005 -1.06241 D44 3.11745 0.00000 -0.00001 0.00007 0.00006 3.11751 D45 -1.07447 0.00000 -0.00002 0.00005 0.00003 -1.07444 D46 1.01960 0.00000 -0.00002 0.00006 0.00003 1.01963 D47 1.00298 0.00000 -0.00001 0.00006 0.00005 1.00303 D48 3.09424 0.00000 -0.00001 0.00004 0.00002 3.09426 D49 -1.09487 0.00000 -0.00002 0.00005 0.00002 -1.09485 D50 -1.09378 0.00000 -0.00002 0.00007 0.00005 -1.09373 D51 0.99748 0.00000 -0.00002 0.00004 0.00002 0.99750 D52 3.09156 0.00000 -0.00003 0.00005 0.00002 3.09158 D53 1.07898 0.00000 0.00016 0.00000 0.00016 1.07914 D54 -2.06031 0.00000 0.00020 -0.00003 0.00016 -2.06015 D55 -3.08994 0.00000 0.00017 0.00000 0.00017 -3.08977 D56 0.05395 0.00000 0.00021 -0.00003 0.00017 0.05412 D57 -0.99599 0.00000 0.00018 0.00001 0.00019 -0.99580 D58 2.14790 0.00000 0.00022 -0.00002 0.00019 2.14809 D59 -3.13860 0.00000 0.00003 -0.00001 0.00003 -3.13858 D60 0.00454 0.00000 0.00003 -0.00001 0.00002 0.00456 D61 0.00080 0.00000 0.00000 0.00003 0.00002 0.00083 D62 -3.13924 0.00000 0.00000 0.00002 0.00002 -3.13922 D63 3.13979 0.00000 -0.00003 0.00002 -0.00001 3.13977 D64 -0.00300 0.00000 -0.00003 0.00001 -0.00003 -0.00303 D65 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D66 3.14082 0.00000 0.00000 -0.00002 -0.00003 3.14079 D67 -0.00119 0.00000 0.00000 -0.00003 -0.00003 -0.00121 D68 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D69 3.13887 0.00000 0.00000 -0.00002 -0.00002 3.13886 D70 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D71 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D72 -3.14075 0.00000 -0.00001 0.00002 0.00002 -3.14073 D73 3.14054 0.00000 0.00000 -0.00001 -0.00001 3.14053 D74 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00054 D75 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D76 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D77 -3.14123 0.00000 0.00001 -0.00001 0.00000 -3.14124 D78 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D79 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00127 D80 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D81 3.14067 0.00000 0.00000 -0.00001 -0.00001 3.14065 D82 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.499986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5208 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5457 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9183 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0961 -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) 1.8953 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8952 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -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) 1.4086 -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) 1.395 -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) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.1741 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.6699 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.1325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.6908 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.1144 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.9237 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6295 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.1712 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 111.3993 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 108.9005 -DE/DX = -0.0011 ! ! A11 A(4,3,9) 103.3266 -DE/DX = 0.0011 ! ! A12 A(5,3,9) 111.9639 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.4237 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.3457 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9817 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0136 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0563 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8311 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.6267 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.044 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7669 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4671 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7282 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1824 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2491 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8386 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.222 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2487 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7113 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.341 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0074 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5211 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.3385 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4792 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8738 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4292 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5298 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2527 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2174 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6302 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8484 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5213 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9603 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.967 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0726 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.602 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1771 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2209 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.042 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.07 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8879 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.548 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8007 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6512 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.0909 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.795 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5073 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4336 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8235 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9316 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -5.6003 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) -179.3985 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) 176.2567 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) 2.4585 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 116.8914 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -125.0214 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -4.101 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -64.9252 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 53.162 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 174.0825 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 49.9998 -DE/DX = -0.0032 ! ! D12 D(1,2,3,5) -70.4315 -DE/DX = -0.0017 ! ! D13 D(1,2,3,9) 163.1638 -DE/DX = -0.0017 ! ! D14 D(34,2,3,4) -136.246 -DE/DX = -0.0016 ! ! D15 D(34,2,3,5) 103.3227 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -23.082 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.0902 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 179.7542 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -60.1145 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -61.1839 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 59.4801 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) 179.6115 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.8112 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -54.1472 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 65.9842 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 64.7389 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -55.7016 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -174.6753 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.8106 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 60.7489 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -58.2248 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.7796 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 177.7799 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 58.8062 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 179.9044 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.858 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.1428 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.908 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.3297 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.3305 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.893 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.1306 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.8686 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.6167 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.5627 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.4188 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.4662 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.2868 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.7316 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.669 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.1516 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.1331 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.8212 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.0472 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.0404 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.0912 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.0658 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.0658 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8287 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2602 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0461 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8649 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8966 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1718 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0241 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9557 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0679 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9891 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8443 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0769 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0185 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9517 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9396 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0306 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0503 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9691 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9795 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0011 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0725 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9952 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9469 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831044 RMS(Int)= 0.00511563 Iteration 2 RMS(Cart)= 0.00012429 RMS(Int)= 0.00511547 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00511547 Iteration 1 RMS(Cart)= 0.00504557 RMS(Int)= 0.00309352 Iteration 2 RMS(Cart)= 0.00305954 RMS(Int)= 0.00344342 Iteration 3 RMS(Cart)= 0.00185348 RMS(Int)= 0.00393196 Iteration 4 RMS(Cart)= 0.00112213 RMS(Int)= 0.00429550 Iteration 5 RMS(Cart)= 0.00067909 RMS(Int)= 0.00453400 Iteration 6 RMS(Cart)= 0.00041087 RMS(Int)= 0.00468395 Iteration 7 RMS(Cart)= 0.00024855 RMS(Int)= 0.00477651 Iteration 8 RMS(Cart)= 0.00015034 RMS(Int)= 0.00483314 Iteration 9 RMS(Cart)= 0.00009094 RMS(Int)= 0.00486761 Iteration 10 RMS(Cart)= 0.00005500 RMS(Int)= 0.00488854 Iteration 11 RMS(Cart)= 0.00003326 RMS(Int)= 0.00490123 Iteration 12 RMS(Cart)= 0.00002012 RMS(Int)= 0.00490891 Iteration 13 RMS(Cart)= 0.00001217 RMS(Int)= 0.00491356 Iteration 14 RMS(Cart)= 0.00000736 RMS(Int)= 0.00491638 Iteration 15 RMS(Cart)= 0.00000445 RMS(Int)= 0.00491808 Iteration 16 RMS(Cart)= 0.00000269 RMS(Int)= 0.00491911 Iteration 17 RMS(Cart)= 0.00000163 RMS(Int)= 0.00491973 Iteration 18 RMS(Cart)= 0.00000098 RMS(Int)= 0.00492011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071102 -0.012992 -0.141604 2 6 0 0.146767 0.581803 1.056783 3 6 0 1.260576 0.421563 2.079799 4 1 0 2.220205 0.664112 1.594777 5 6 0 1.306082 -0.995636 2.695169 6 1 0 1.464275 -1.760937 1.926599 7 1 0 2.111917 -1.084568 3.433056 8 1 0 0.362020 -1.235616 3.198446 9 14 0 1.151825 1.786992 3.422836 10 6 0 -0.435388 1.597093 4.441032 11 1 0 -0.507088 2.372005 5.213452 12 1 0 -1.321943 1.691293 3.802683 13 1 0 -0.493921 0.622794 4.939703 14 6 0 1.162792 3.484865 2.580801 15 1 0 1.077063 4.290470 3.319455 16 1 0 2.090501 3.649679 2.019890 17 1 0 0.329945 3.585514 1.874917 18 6 0 2.662235 1.645853 4.559833 19 6 0 3.962802 1.816036 4.046253 20 6 0 5.090432 1.713630 4.861230 21 6 0 4.944429 1.437471 6.222455 22 6 0 3.667671 1.265331 6.757619 23 6 0 2.544307 1.368227 5.933694 24 1 0 1.559765 1.229868 6.374619 25 1 0 3.545158 1.050583 7.816463 26 1 0 5.820652 1.357700 6.860903 27 1 0 6.081898 1.850175 4.436267 28 1 0 4.103622 2.034650 2.988846 29 6 0 1.124812 -0.854408 -0.806286 30 1 0 0.773377 -1.885344 -0.952852 31 1 0 1.364351 -0.462919 -1.804204 32 1 0 2.052975 -0.895971 -0.229176 33 1 0 -0.836428 0.141026 -0.727245 34 1 0 -0.744200 1.126300 1.375250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340013 0.000000 3 C 2.557013 1.520792 0.000000 4 H 2.844667 2.143678 1.102254 0.000000 5 C 3.246235 2.552769 1.545704 2.191175 0.000000 6 H 3.045277 2.825038 2.197333 2.561718 1.096089 7 H 4.253399 3.505037 2.196479 2.539465 1.096247 8 H 3.568666 2.817103 2.192035 3.103800 1.096418 9 Si 4.136802 2.839160 1.918326 2.396684 2.880332 10 C 4.883590 3.580903 3.135856 4.002974 3.578128 11 H 5.890597 4.572773 4.092511 4.842503 4.579338 12 H 4.516919 3.305760 3.354095 4.298461 3.918251 13 H 5.152005 3.935637 3.361222 4.307752 3.301100 14 C 4.564896 3.432595 3.105541 3.169703 4.484250 15 H 5.613437 4.442899 4.066801 4.175137 5.327767 16 H 4.707992 3.757332 3.333632 3.018470 4.759230 17 H 4.133110 3.118522 3.304336 3.490867 4.755269 18 C 5.618652 4.441975 3.100662 3.154484 3.506221 19 C 6.002401 5.002238 3.621259 3.220762 4.097449 20 C 7.294056 6.339927 4.906485 4.473188 5.133541 21 C 8.145822 7.101683 5.635996 5.425393 5.621328 22 C 7.884713 6.735244 5.328044 5.395514 5.214651 23 C 6.703264 5.490986 4.170929 4.407610 4.196319 24 H 6.798675 5.540391 4.380451 4.858307 4.307618 25 H 8.748204 7.580375 6.206794 6.372930 5.952153 26 H 9.163581 8.153698 6.673050 6.416881 6.578212 27 H 7.781900 6.946615 5.553290 4.938977 5.825675 28 H 5.500342 4.636845 3.392834 2.714601 4.134623 29 C 1.503359 2.547606 3.158483 3.044814 3.508987 30 H 2.158012 3.243160 3.841374 3.883742 3.792547 31 H 2.153873 3.280122 3.984790 3.681814 4.531174 32 H 2.171438 2.733337 2.774014 2.405957 3.019863 33 H 1.091012 2.084157 3.515056 3.874069 4.194671 34 H 2.064836 1.091660 2.238788 3.008240 3.232407 6 7 8 9 10 6 H 0.000000 7 H 1.773790 0.000000 8 H 1.763102 1.772004 0.000000 9 Si 3.863179 3.027827 3.132140 0.000000 10 C 4.605156 3.833547 3.194388 1.895266 0.000000 11 H 5.636567 4.687952 4.222620 2.510088 1.096477 12 H 4.816700 4.430962 3.430398 2.504590 1.096514 13 H 4.312251 3.460558 2.686689 2.522841 1.096064 14 C 5.295027 4.744143 4.827594 1.895234 3.094887 15 H 6.221698 5.474931 5.573469 2.506727 3.286294 16 H 5.447535 4.940708 5.314391 2.513756 4.056496 17 H 5.465704 5.235732 4.999605 2.511219 3.335341 18 C 4.469368 3.004609 3.930296 1.895790 3.100284 19 C 4.850805 3.495037 4.795517 2.879424 4.421297 20 C 5.816674 4.329104 5.815564 4.193684 5.542999 21 C 6.387149 4.707924 6.106431 4.726931 5.669337 22 C 6.111629 4.358338 5.463495 4.209797 4.723531 23 C 5.197591 3.529356 4.361646 2.901513 3.340509 24 H 5.360869 3.783421 4.195387 3.031473 2.802543 25 H 6.850199 5.082057 6.056827 5.057104 5.247566 26 H 7.283630 5.609769 7.066508 5.813995 6.712013 27 H 6.376599 5.037847 6.615990 5.033553 6.522201 28 H 4.743522 3.727429 4.973747 2.993791 4.785699 29 C 2.899257 4.358827 4.094515 4.986301 5.998202 30 H 2.963790 4.655011 4.221924 5.725026 6.533182 31 H 3.951421 5.326744 5.160256 5.694665 6.818041 32 H 2.396268 3.667559 3.837094 4.620341 5.849629 33 H 3.994194 5.244323 4.329258 4.887282 5.384426 34 H 3.676614 4.156912 3.182203 2.867758 3.117055 11 12 13 14 15 11 H 0.000000 12 H 1.765680 0.000000 13 H 1.770551 1.766388 0.000000 14 C 3.310258 3.299061 4.062089 0.000000 15 H 3.126863 3.569939 4.306396 1.096339 0.000000 16 H 4.310308 4.319537 4.936252 1.096553 1.768202 17 H 3.649527 3.167505 4.341587 1.096375 1.772524 18 C 3.316492 4.055738 3.339501 3.089799 3.323448 19 C 4.653104 5.291825 4.699411 3.573876 3.870213 20 C 5.647101 6.499198 5.690437 4.874831 5.012415 21 C 5.622320 6.722139 5.646663 5.635090 5.614582 22 C 4.586698 5.814580 4.586559 5.352248 5.261529 23 C 3.292010 4.426451 3.282456 4.198884 4.186473 24 H 2.631477 3.889989 2.577819 4.431213 4.351358 25 H 4.994249 6.341105 4.977239 6.246082 6.067243 26 H 6.616887 7.776931 6.641154 6.673811 6.606408 27 H 6.655154 7.432600 6.708302 5.505685 5.678969 28 H 5.130432 5.496997 5.190047 3.304255 3.789207 29 C 7.022114 5.806014 6.149701 5.504825 6.594983 30 H 7.601836 6.308551 6.528324 6.440302 7.515685 31 H 7.796574 6.579817 7.079000 5.903719 6.994936 32 H 6.845129 5.860025 5.959081 5.280163 6.359588 33 H 6.354338 4.812411 5.697694 5.110901 6.103697 34 H 4.042251 2.558405 3.608530 3.263863 4.136291 16 17 18 19 20 16 H 0.000000 17 H 1.767680 0.000000 18 C 3.285348 4.051005 0.000000 19 C 3.312688 4.587309 1.408617 0.000000 20 C 4.563013 5.923196 2.447769 1.395072 0.000000 21 C 5.540788 6.693926 2.831280 2.417181 1.396608 22 C 5.533413 6.353302 2.446623 2.782425 2.412781 23 C 4.552892 5.127712 1.406583 2.403143 2.784283 24 H 5.010073 5.225786 2.163776 3.396979 3.871689 25 H 6.517023 7.215638 3.426300 3.869732 3.400132 26 H 6.527067 7.744099 3.918361 3.403518 2.158378 27 H 5.000835 6.531224 3.427990 2.154959 1.087311 28 H 2.756783 4.229262 2.167202 1.088913 2.140718 29 C 5.404316 5.247244 6.116389 6.223551 7.378462 30 H 6.419385 6.174398 6.813724 6.990257 8.086602 31 H 5.662548 5.567381 6.828791 6.795103 7.940343 32 H 5.071750 5.242113 5.455885 5.411258 6.476758 33 H 5.331445 4.471707 6.516007 6.973130 8.296494 34 H 3.849485 2.729686 4.692047 5.455810 6.822019 21 22 23 24 25 21 C 0.000000 22 C 1.395043 0.000000 23 C 2.418422 1.396921 0.000000 24 H 3.394437 2.142712 1.087603 0.000000 25 H 2.156039 1.087325 2.155787 2.460252 0.000000 26 H 1.087081 2.157435 3.405035 4.290450 2.487024 27 H 2.157459 3.399884 3.871578 4.959000 4.301177 28 H 3.394085 3.871119 3.398193 4.310724 4.958443 29 C 8.321382 8.256639 7.237569 7.489912 9.156356 30 H 8.940012 8.817883 7.819619 8.000924 9.654187 31 H 8.991980 9.033103 8.038685 8.354451 9.980172 32 H 7.445066 7.489578 6.583993 6.955038 8.411182 33 H 9.132218 8.807620 7.569907 7.573888 9.644715 34 H 7.480156 6.960879 5.626031 5.505695 7.739092 26 27 28 29 30 26 H 0.000000 27 H 2.487898 0.000000 28 H 4.289438 2.458178 0.000000 29 C 9.259056 7.705313 5.623432 0.000000 30 H 9.851248 8.436653 6.480267 1.099008 0.000000 31 H 9.912484 8.157765 6.059272 1.098400 1.759928 32 H 8.339283 6.748326 4.811378 1.093741 1.771987 33 H 10.167448 8.800357 6.465233 2.200818 2.597797 34 H 8.558225 7.515946 5.189429 3.489342 4.097939 31 32 33 34 31 H 0.000000 32 H 1.772695 0.000000 33 H 2.523494 3.109998 0.000000 34 H 4.132860 3.806305 2.323737 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0244392 0.3285857 0.3012859 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7374972873 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.005575 0.003995 -0.002712 Rot= 1.000000 -0.000129 0.000232 0.000042 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) = -796.935628887 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 0.002208872 0.003323524 -0.002018924 2 6 -0.004423758 -0.009292957 0.002812043 3 6 -0.000246151 0.010963483 0.001863429 4 1 0.001186834 -0.007238840 -0.001620895 5 6 0.001221441 0.000626706 -0.001605600 6 1 0.000028987 -0.000188021 0.000228840 7 1 0.000004419 0.000033244 -0.000069496 8 1 -0.000005320 0.000418702 -0.000166731 9 14 -0.000713788 -0.000474186 0.000965279 10 6 0.000017743 0.000277934 0.000203417 11 1 -0.000098506 -0.000012777 0.000049967 12 1 0.000001180 -0.000002786 -0.000007435 13 1 0.000022325 -0.000008037 -0.000004973 14 6 0.000040252 -0.000075442 -0.000160123 15 1 0.000023096 -0.000056945 0.000020366 16 1 0.000016740 0.000056237 -0.000016146 17 1 0.000022927 0.000020878 0.000014108 18 6 0.000006676 0.000073954 0.000002246 19 6 -0.000002663 -0.000016551 0.000047263 20 6 0.000017586 -0.000008263 -0.000007398 21 6 0.000001546 0.000003016 -0.000007663 22 6 -0.000003442 -0.000004897 -0.000005420 23 6 0.000012750 -0.000006760 0.000008834 24 1 0.000004755 0.000014444 -0.000000582 25 1 0.000000243 0.000003389 0.000001324 26 1 0.000000493 0.000003457 -0.000000046 27 1 0.000001877 -0.000002677 0.000002685 28 1 0.000030359 0.000008963 -0.000002854 29 6 0.000173106 0.000217248 -0.000121850 30 1 -0.000068494 0.000045601 0.000002453 31 1 0.000013236 -0.000043445 -0.000007702 32 1 -0.000045869 0.000114810 0.000002227 33 1 0.000040273 0.000106202 -0.000102931 34 1 0.000510276 0.001120792 -0.000297712 ------------------------------------------------------------------- Cartesian Forces: Max 0.010963483 RMS 0.001777750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005014717 RMS 0.000651323 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 --- 0.00086 0.00095 0.00163 0.00190 0.00251 Eigenvalues --- 0.00277 0.01047 0.01444 0.01913 0.01970 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02170 0.02468 0.02874 0.03032 0.03270 Eigenvalues --- 0.03800 0.04097 0.04149 0.04802 0.05317 Eigenvalues --- 0.05431 0.05472 0.05639 0.05662 0.05846 Eigenvalues --- 0.07132 0.07262 0.08992 0.11840 0.12616 Eigenvalues --- 0.13606 0.14035 0.15183 0.15697 0.15922 Eigenvalues --- 0.15978 0.15993 0.16000 0.16002 0.16002 Eigenvalues --- 0.16008 0.16043 0.16062 0.16104 0.16186 Eigenvalues --- 0.16271 0.16348 0.16562 0.16939 0.17409 Eigenvalues --- 0.18663 0.19693 0.19835 0.19986 0.20615 Eigenvalues --- 0.21988 0.22025 0.22367 0.23472 0.25209 Eigenvalues --- 0.28645 0.32072 0.32644 0.33809 0.33875 Eigenvalues --- 0.33888 0.34010 0.34075 0.34092 0.34097 Eigenvalues --- 0.34105 0.34149 0.34239 0.34472 0.34590 Eigenvalues --- 0.34638 0.34752 0.34950 0.34997 0.35093 Eigenvalues --- 0.35124 0.35129 0.35153 0.41342 0.41408 Eigenvalues --- 0.44678 0.45535 0.46257 0.46340 0.59157 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.33266209D-04 EMin= 8.60880723D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02811866 RMS(Int)= 0.00036484 Iteration 2 RMS(Cart)= 0.00055530 RMS(Int)= 0.00004979 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004979 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53226 0.00021 0.00000 -0.00009 -0.00009 2.53216 R2 2.84094 -0.00009 0.00000 0.00011 0.00011 2.84105 R3 2.06171 0.00004 0.00000 0.00002 0.00002 2.06174 R4 2.87388 0.00053 0.00000 0.00298 0.00298 2.87686 R5 2.06294 0.00006 0.00000 -0.00017 -0.00017 2.06276 R6 2.08296 0.00015 0.00000 0.00092 0.00092 2.08388 R7 2.92096 -0.00143 0.00000 -0.00042 -0.00042 2.92054 R8 3.62511 0.00065 0.00000 -0.00008 -0.00008 3.62503 R9 2.07131 -0.00002 0.00000 -0.00065 -0.00065 2.07066 R10 2.07161 -0.00005 0.00000 -0.00004 -0.00004 2.07157 R11 2.07193 -0.00017 0.00000 -0.00017 -0.00017 2.07176 R12 3.58153 0.00016 0.00000 0.00010 0.00010 3.58163 R13 3.58147 0.00001 0.00000 0.00053 0.00053 3.58200 R14 3.58252 0.00008 0.00000 0.00001 0.00001 3.58254 R15 2.07204 0.00003 0.00000 -0.00002 -0.00002 2.07202 R16 2.07211 0.00000 0.00000 0.00002 0.00002 2.07213 R17 2.07126 0.00001 0.00000 0.00001 0.00001 2.07127 R18 2.07178 -0.00003 0.00000 0.00002 0.00002 2.07180 R19 2.07218 0.00003 0.00000 -0.00002 -0.00002 2.07217 R20 2.07185 -0.00002 0.00000 0.00002 0.00002 2.07186 R21 2.66190 0.00003 0.00000 0.00000 0.00000 2.66190 R22 2.65806 0.00001 0.00000 0.00001 0.00001 2.65807 R23 2.63630 0.00000 0.00000 0.00001 0.00001 2.63632 R24 2.05775 0.00001 0.00000 -0.00001 -0.00001 2.05773 R25 2.63921 -0.00002 0.00000 -0.00002 -0.00002 2.63918 R26 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R27 2.63625 0.00000 0.00000 -0.00001 -0.00001 2.63624 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 0.00000 0.00000 -0.00001 -0.00001 2.63979 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05527 -0.00001 0.00000 -0.00002 -0.00002 2.05525 R32 2.07682 -0.00003 0.00000 0.00006 0.00006 2.07689 R33 2.07568 0.00000 0.00000 -0.00024 -0.00024 2.07543 R34 2.06687 -0.00004 0.00000 -0.00014 -0.00014 2.06673 A1 2.21963 -0.00007 0.00000 0.00061 0.00061 2.22023 A2 2.05371 0.00007 0.00000 -0.00058 -0.00059 2.05312 A3 2.00944 0.00000 0.00000 -0.00022 -0.00023 2.00921 A4 2.20953 0.00033 0.00000 0.00258 0.00233 2.21185 A5 2.02217 0.00030 0.00000 0.00156 0.00130 2.02347 A6 2.04211 -0.00031 0.00000 0.00123 0.00097 2.04308 A7 1.89487 0.00029 0.00000 0.00097 0.00057 1.89545 A8 1.96706 -0.00061 0.00000 -0.00325 -0.00327 1.96379 A9 1.93311 0.00092 0.00000 0.01054 0.01048 1.94359 A10 1.92976 -0.00252 0.00000 -0.02654 -0.02652 1.90324 A11 1.77297 0.00238 0.00000 0.02611 0.02602 1.79898 A12 1.95579 -0.00021 0.00000 -0.00544 -0.00537 1.95042 A13 1.94470 0.00055 0.00000 0.00432 0.00432 1.94903 A14 1.94335 -0.00004 0.00000 -0.00124 -0.00124 1.94210 A15 1.93700 -0.00068 0.00000 -0.00148 -0.00148 1.93552 A16 1.88519 -0.00017 0.00000 -0.00150 -0.00150 1.88370 A17 1.86848 0.00008 0.00000 -0.00020 -0.00020 1.86828 A18 1.88201 0.00027 0.00000 0.00001 0.00001 1.88202 A19 1.93080 0.00029 0.00000 0.00069 0.00069 1.93149 A20 1.90316 -0.00020 0.00000 0.00044 0.00044 1.90361 A21 1.89835 -0.00003 0.00000 0.00005 0.00005 1.89840 A22 1.91059 -0.00002 0.00000 -0.00064 -0.00064 1.90995 A23 1.91512 -0.00011 0.00000 0.00006 0.00006 1.91518 A24 1.90556 0.00007 0.00000 -0.00061 -0.00061 1.90495 A25 1.94164 0.00017 0.00000 0.00036 0.00036 1.94200 A26 1.93450 -0.00003 0.00000 -0.00021 -0.00021 1.93430 A27 1.95866 -0.00007 0.00000 -0.00020 -0.00020 1.95846 A28 1.87185 -0.00006 0.00000 0.00022 0.00022 1.87206 A29 1.87992 -0.00005 0.00000 0.00008 0.00008 1.88000 A30 1.87345 0.00002 0.00000 -0.00024 -0.00024 1.87320 A31 1.93746 -0.00011 0.00000 -0.00095 -0.00095 1.93651 A32 1.94637 0.00008 0.00000 0.00016 0.00016 1.94654 A33 1.94324 0.00004 0.00000 0.00130 0.00130 1.94454 A34 1.87585 -0.00001 0.00000 -0.00009 -0.00009 1.87577 A35 1.88275 0.00002 0.00000 -0.00066 -0.00066 1.88210 A36 1.87500 -0.00003 0.00000 0.00020 0.00020 1.87520 A37 2.10359 0.00005 0.00000 0.00026 0.00026 2.10385 A38 2.13376 -0.00001 0.00000 -0.00022 -0.00022 2.13353 A39 2.04583 -0.00004 0.00000 -0.00003 -0.00003 2.04580 A40 2.12284 0.00003 0.00000 0.00001 0.00001 2.12285 A41 2.09175 0.00002 0.00000 0.00007 0.00007 2.09182 A42 2.06859 -0.00004 0.00000 -0.00008 -0.00008 2.06851 A43 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.09566 0.00000 0.00000 -0.00001 -0.00001 2.09565 A46 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08745 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00001 0.00000 0.00000 0.00000 2.09513 A50 2.09562 -0.00001 0.00000 0.00000 0.00000 2.09562 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12141 0.00002 0.00000 0.00002 0.00002 2.12143 A53 2.09091 -0.00001 0.00000 0.00004 0.00004 2.09095 A54 2.07086 -0.00001 0.00000 -0.00006 -0.00006 2.07080 A55 1.93891 -0.00008 0.00000 0.00222 0.00222 1.94113 A56 1.93377 0.00008 0.00000 -0.00198 -0.00198 1.93178 A57 1.96359 -0.00011 0.00000 -0.00043 -0.00043 1.96316 A58 1.85763 0.00000 0.00000 -0.00004 -0.00004 1.85759 A59 1.88188 0.00012 0.00000 0.00052 0.00052 1.88239 A60 1.88373 0.00000 0.00000 -0.00027 -0.00027 1.88346 D1 -0.11965 0.00101 0.00000 0.00977 0.00977 -0.10988 D2 -3.10919 -0.00150 0.00000 -0.03356 -0.03357 3.14042 D3 3.05435 0.00122 0.00000 0.01722 0.01723 3.07157 D4 0.06481 -0.00129 0.00000 -0.02611 -0.02611 0.03869 D5 2.04016 0.00009 0.00000 -0.02166 -0.02166 2.01850 D6 -2.18198 0.00009 0.00000 -0.02156 -0.02157 -2.20354 D7 -0.07155 0.00007 0.00000 -0.02362 -0.02362 -0.09516 D8 -1.13314 -0.00011 0.00000 -0.02896 -0.02896 -1.16210 D9 0.92791 -0.00011 0.00000 -0.02886 -0.02886 0.89905 D10 3.03834 -0.00013 0.00000 -0.03092 -0.03092 3.00743 D11 0.95992 -0.00501 0.00000 0.00000 0.00000 0.95993 D12 -1.18401 -0.00160 0.00000 0.03530 0.03531 -1.14871 D13 2.89241 -0.00158 0.00000 0.03667 0.03667 2.92908 D14 -2.33525 -0.00243 0.00000 0.04379 0.04380 -2.29145 D15 1.80400 0.00098 0.00000 0.07910 0.07910 1.88310 D16 -0.40276 0.00100 0.00000 0.08046 0.08046 -0.32230 D17 1.04180 -0.00086 0.00000 -0.00971 -0.00967 1.03213 D18 -3.13541 -0.00074 0.00000 -0.00951 -0.00946 3.13832 D19 -1.03871 -0.00088 0.00000 -0.01132 -0.01128 -1.04999 D20 -1.08250 0.00102 0.00000 0.01052 0.01048 -1.07202 D21 1.02348 0.00114 0.00000 0.01072 0.01068 1.03416 D22 3.12017 0.00100 0.00000 0.00890 0.00887 3.12904 D23 -3.04683 -0.00028 0.00000 -0.00250 -0.00251 -3.04933 D24 -0.94085 -0.00015 0.00000 -0.00229 -0.00230 -0.94315 D25 1.15585 -0.00029 0.00000 -0.00411 -0.00412 1.15173 D26 1.13898 -0.00074 0.00000 -0.00326 -0.00334 1.13564 D27 -0.96313 -0.00077 0.00000 -0.00319 -0.00327 -0.96639 D28 -3.03958 -0.00072 0.00000 -0.00273 -0.00281 -3.04239 D29 -3.13410 0.00119 0.00000 0.01556 0.01566 -3.11843 D30 1.04698 0.00116 0.00000 0.01564 0.01574 1.06272 D31 -1.02947 0.00121 0.00000 0.01609 0.01619 -1.01327 D32 -1.07402 -0.00050 0.00000 -0.00305 -0.00307 -1.07709 D33 3.10705 -0.00052 0.00000 -0.00297 -0.00299 3.10406 D34 1.03061 -0.00047 0.00000 -0.00252 -0.00254 1.02807 D35 3.13989 0.00005 0.00000 0.00467 0.00467 -3.13863 D36 -1.06221 0.00008 0.00000 0.00504 0.00504 -1.05718 D37 1.03220 0.00004 0.00000 0.00445 0.00445 1.03665 D38 -1.04563 -0.00003 0.00000 0.00524 0.00524 -1.04038 D39 1.03546 0.00000 0.00000 0.00561 0.00561 1.04107 D40 3.12987 -0.00004 0.00000 0.00503 0.00503 3.13490 D41 1.04528 -0.00003 0.00000 0.00413 0.00413 1.04941 D42 3.12636 0.00000 0.00000 0.00450 0.00450 3.13086 D43 -1.06241 -0.00004 0.00000 0.00391 0.00391 -1.05849 D44 3.11751 0.00012 0.00000 0.00158 0.00158 3.11909 D45 -1.07444 0.00009 0.00000 0.00093 0.00093 -1.07351 D46 1.01963 0.00013 0.00000 0.00218 0.00218 1.02182 D47 1.00303 -0.00010 0.00000 0.00085 0.00085 1.00387 D48 3.09426 -0.00013 0.00000 0.00020 0.00020 3.09446 D49 -1.09485 -0.00009 0.00000 0.00145 0.00145 -1.09340 D50 -1.09373 0.00000 0.00000 0.00154 0.00154 -1.09219 D51 0.99750 -0.00002 0.00000 0.00090 0.00090 0.99840 D52 3.09158 0.00002 0.00000 0.00214 0.00214 3.09372 D53 1.07914 -0.00017 0.00000 -0.00679 -0.00679 1.07235 D54 -2.06015 -0.00016 0.00000 -0.00790 -0.00790 -2.06805 D55 -3.08977 0.00010 0.00000 -0.00588 -0.00588 -3.09565 D56 0.05412 0.00011 0.00000 -0.00699 -0.00699 0.04714 D57 -0.99580 0.00005 0.00000 -0.00700 -0.00700 -1.00280 D58 2.14809 0.00006 0.00000 -0.00811 -0.00811 2.13998 D59 -3.13858 0.00001 0.00000 -0.00113 -0.00113 -3.13971 D60 0.00456 0.00001 0.00000 -0.00115 -0.00115 0.00341 D61 0.00083 0.00000 0.00000 -0.00008 -0.00008 0.00075 D62 -3.13922 0.00000 0.00000 -0.00010 -0.00010 -3.13932 D63 3.13977 -0.00001 0.00000 0.00114 0.00114 3.14091 D64 -0.00303 -0.00001 0.00000 0.00108 0.00108 -0.00195 D65 0.00041 0.00000 0.00000 0.00006 0.00006 0.00047 D66 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D67 -0.00121 0.00000 0.00000 0.00006 0.00006 -0.00115 D68 -3.14141 0.00000 0.00000 0.00008 0.00008 -3.14133 D69 3.13886 0.00000 0.00000 0.00009 0.00009 3.13894 D70 -0.00134 0.00000 0.00000 0.00010 0.00010 -0.00124 D71 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00030 D72 -3.14073 0.00000 0.00000 -0.00002 -0.00002 -3.14075 D73 3.14053 0.00000 0.00000 -0.00005 -0.00005 3.14049 D74 -0.00054 0.00000 0.00000 -0.00003 -0.00003 -0.00057 D75 0.00088 0.00000 0.00000 0.00002 0.00002 0.00090 D76 -3.14104 0.00000 0.00000 -0.00005 -0.00005 -3.14109 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D79 -0.00127 0.00000 0.00000 -0.00003 -0.00003 -0.00130 D80 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155 D81 3.14065 0.00000 0.00000 0.00004 0.00004 3.14069 D82 0.00026 0.00000 0.00000 0.00009 0.00009 0.00035 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.155221 0.001800 NO RMS Displacement 0.028094 0.001200 NO Predicted change in Energy=-1.711462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070297 -0.020471 -0.147609 2 6 0 0.154923 0.597657 1.038248 3 6 0 1.266805 0.445567 2.066931 4 1 0 2.230586 0.665559 1.578290 5 6 0 1.321536 -0.974782 2.673664 6 1 0 1.481030 -1.737850 1.903635 7 1 0 2.130381 -1.062564 3.408360 8 1 0 0.380413 -1.220473 3.179486 9 14 0 1.151086 1.794921 3.425486 10 6 0 -0.436035 1.587768 4.440551 11 1 0 -0.513694 2.356408 5.218627 12 1 0 -1.322350 1.680792 3.801676 13 1 0 -0.488963 0.609372 4.931786 14 6 0 1.155652 3.503040 2.603729 15 1 0 1.067421 4.298724 3.352785 16 1 0 2.082702 3.678250 2.044903 17 1 0 0.322169 3.610746 1.899626 18 6 0 2.661407 1.647590 4.561825 19 6 0 3.962106 1.821434 4.049802 20 6 0 5.089402 1.715858 4.864850 21 6 0 4.942937 1.432656 6.224564 22 6 0 3.666051 1.256728 6.758177 23 6 0 2.543031 1.362858 5.934197 24 1 0 1.558413 1.221448 6.373958 25 1 0 3.543177 1.036444 7.815837 26 1 0 5.818897 1.350381 6.863052 27 1 0 6.080968 1.855433 4.441116 28 1 0 4.103384 2.045466 2.993599 29 6 0 1.106898 -0.898993 -0.790979 30 1 0 0.743017 -1.930481 -0.898285 31 1 0 1.340703 -0.545058 -1.804027 32 1 0 2.040241 -0.930211 -0.221765 33 1 0 -0.828637 0.147222 -0.742697 34 1 0 -0.711370 1.195206 1.328061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339963 0.000000 3 C 2.559885 1.522367 0.000000 4 H 2.848896 2.145840 1.102742 0.000000 5 C 3.230462 2.551105 1.545481 2.171851 0.000000 6 H 3.024427 2.821710 2.199970 2.538515 1.095744 7 H 4.239672 3.503741 2.195371 2.519049 1.096228 8 H 3.550456 2.818039 2.190698 3.089351 1.096328 9 Si 4.150995 2.850383 1.918285 2.419279 2.874986 10 C 4.888151 3.592383 3.136616 4.019188 3.574579 11 H 5.898058 4.584301 4.093247 4.862314 4.576214 12 H 4.520024 3.315427 3.352439 4.312482 3.913390 13 H 5.148760 3.946437 3.364067 4.317991 3.299481 14 C 4.600325 3.448687 3.106228 3.202859 4.481440 15 H 5.648227 4.459555 4.066940 4.207336 5.323125 16 H 4.747359 3.770907 3.334129 3.052197 4.756619 17 H 4.176165 3.138256 3.307369 3.524122 4.756568 18 C 5.628059 4.449766 3.100689 3.170406 3.498178 19 C 6.013073 5.006169 3.617932 3.231499 4.084751 20 C 7.302807 6.343685 4.904512 4.480785 5.122271 21 C 8.152225 7.107754 5.636860 5.434441 5.614195 22 C 7.889902 6.743884 5.331242 5.407519 5.211491 23 C 6.709424 5.500810 4.174437 4.422417 4.193768 24 H 6.803506 5.552360 4.386058 4.874347 4.309492 25 H 8.751825 7.590027 6.211354 6.384939 5.951695 26 H 9.169243 8.159384 6.674055 6.424459 6.571425 27 H 7.791250 6.948347 5.549833 4.943381 5.812590 28 H 5.513717 4.637876 3.385937 2.722979 4.118608 29 C 1.503418 2.547997 3.162446 3.053511 3.472112 30 H 2.159676 3.238440 3.835683 3.884032 3.742574 31 H 2.152404 3.284874 3.996388 3.701021 4.498305 32 H 2.171129 2.734307 2.780126 2.413071 2.983627 33 H 1.091024 2.083758 3.517655 3.874854 4.189708 34 H 2.065545 1.091568 2.240773 2.999708 3.263771 6 7 8 9 10 6 H 0.000000 7 H 1.772531 0.000000 8 H 1.762621 1.771923 0.000000 9 Si 3.860746 3.020684 3.122027 0.000000 10 C 4.601175 3.830949 3.184821 1.895316 0.000000 11 H 5.633031 4.685891 4.213264 2.510402 1.096467 12 H 4.811300 4.427421 3.421090 2.504483 1.096525 13 H 4.308135 3.460804 2.678564 2.522742 1.096071 14 C 5.297446 4.737327 4.821210 1.895515 3.094455 15 H 6.221844 5.465930 5.564490 2.506256 3.285255 16 H 5.451248 4.933215 5.308725 2.514130 4.056265 17 H 5.472701 5.233139 4.998211 2.512484 3.335208 18 C 4.463235 2.992893 3.916578 1.895796 3.100393 19 C 4.840483 3.476220 4.779035 2.879636 4.421643 20 C 5.806655 4.312401 5.799748 4.193847 5.543185 21 C 6.380229 4.697616 6.093293 4.726965 5.669224 22 C 6.108059 4.354155 5.453345 4.209694 4.723144 23 C 5.194966 3.526018 4.351890 2.901348 3.340120 24 H 5.361644 3.786639 4.189906 3.031217 2.801799 25 H 6.848598 5.082094 6.049174 5.056933 5.246965 26 H 7.276681 5.600210 7.053727 5.814030 6.711859 27 H 6.364741 5.018808 6.599185 5.033776 6.522498 28 H 4.730564 3.704675 4.955949 2.994221 4.786385 29 C 2.846858 4.325358 4.049163 5.003768 5.994458 30 H 2.903881 4.607087 4.154974 5.721899 6.501646 31 H 3.897333 5.297205 5.119936 5.732300 6.833776 32 H 2.341436 3.633655 3.795760 4.638898 5.848876 33 H 3.986367 5.239336 4.326188 4.899792 5.394012 34 H 3.706848 4.183386 3.233461 2.868378 3.149207 11 12 13 14 15 11 H 0.000000 12 H 1.765823 0.000000 13 H 1.770599 1.766245 0.000000 14 C 3.307442 3.300934 4.061764 0.000000 15 H 3.123121 3.572965 4.304288 1.096350 0.000000 16 H 4.308256 4.320935 4.936149 1.096543 1.768146 17 H 3.645244 3.169695 4.342831 1.096383 1.772113 18 C 3.318897 4.055768 3.337604 3.089358 3.321307 19 C 4.656730 5.292148 4.696702 3.577025 3.873242 20 C 5.650677 6.499395 5.687438 4.876584 5.013369 21 C 5.624949 6.722037 5.643988 5.633867 5.610800 22 C 4.588004 5.814195 4.584639 5.348593 5.253885 23 C 3.292833 4.426048 3.281091 4.194903 4.178567 24 H 2.629934 3.889271 2.578031 4.425212 4.340298 25 H 4.994598 6.340507 4.975770 6.241029 6.057283 26 H 6.619512 7.776799 6.638372 6.672453 6.602365 27 H 6.659210 7.432934 6.705030 5.509023 5.682411 28 H 5.134671 5.497688 5.187349 3.311441 3.797797 29 C 7.024195 5.800777 6.129599 5.559165 6.647451 30 H 7.574519 6.276676 6.477527 6.477463 7.548499 31 H 7.821443 6.593191 7.074714 5.987459 7.080228 32 H 6.849986 5.857682 5.943592 5.331007 6.408241 33 H 6.365302 4.821506 5.703395 5.137849 6.132127 34 H 4.064968 2.593812 3.657800 3.230976 4.110406 16 17 18 19 20 16 H 0.000000 17 H 1.767806 0.000000 18 C 3.285328 4.051336 0.000000 19 C 3.316557 4.590647 1.408619 0.000000 20 C 4.565450 5.925341 2.447784 1.395079 0.000000 21 C 5.540145 6.693329 2.831302 2.417181 1.396595 22 C 5.530435 6.350469 2.446639 2.782415 2.412761 23 C 4.549677 5.124743 1.406588 2.403125 2.784263 24 H 5.005145 5.220794 2.163797 3.396973 3.871658 25 H 6.512743 7.211344 3.426312 3.869720 3.400110 26 H 6.526308 7.743311 3.918383 3.403519 2.158368 27 H 5.005061 6.534834 3.427998 2.154962 1.087306 28 H 2.765713 4.236091 2.167241 1.088905 2.140666 29 C 5.472255 5.309699 6.128139 6.243885 7.395011 30 H 6.474177 6.221786 6.804088 6.994495 8.087062 31 H 5.762045 5.659078 6.861198 6.836619 7.977369 32 H 5.135903 5.298336 5.469337 5.432440 6.494053 33 H 5.358616 4.505799 6.524528 6.980132 8.302312 34 H 3.806076 2.688815 4.694413 5.444393 6.813877 21 22 23 24 25 21 C 0.000000 22 C 1.395038 0.000000 23 C 2.418415 1.396918 0.000000 24 H 3.394397 2.142663 1.087593 0.000000 25 H 2.156030 1.087322 2.155785 2.460189 0.000000 26 H 1.087080 2.157433 3.405030 4.290404 2.487018 27 H 2.157439 3.399860 3.871553 4.958964 4.301148 28 H 3.394041 3.871099 3.398201 4.310767 4.958421 29 C 8.328842 8.257490 7.239229 7.485750 9.151976 30 H 8.926644 8.793397 7.795444 7.967750 9.621822 31 H 9.019186 9.053453 8.060140 8.369432 9.994690 32 H 7.454122 7.493033 6.588386 6.954521 8.410089 33 H 9.138168 8.814552 7.578049 7.582793 9.651527 34 H 7.483536 6.975081 5.642316 5.532963 7.760001 26 27 28 29 30 26 H 0.000000 27 H 2.487878 0.000000 28 H 4.289382 2.458100 0.000000 29 C 9.265356 7.726775 5.654361 0.000000 30 H 9.837020 8.446068 6.499768 1.099041 0.000000 31 H 9.938067 8.199652 6.112319 1.098272 1.759828 32 H 8.347094 6.769768 4.842497 1.093667 1.772289 33 H 10.172744 8.805256 6.472099 2.200725 2.609818 34 H 8.561811 7.500858 5.165154 3.490286 4.103873 31 32 33 34 31 H 0.000000 32 H 1.772357 0.000000 33 H 2.512311 3.108487 0.000000 34 H 4.129104 3.806668 2.323803 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0237356 0.3283150 0.3006224 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5271622619 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000622 0.004132 -0.001358 Rot= 1.000000 -0.000170 0.000068 -0.000058 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) = -796.935795409 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 0.002150661 0.003267456 -0.001850770 2 6 -0.003101930 -0.006159821 0.002568949 3 6 0.000535181 0.007087876 0.000327794 4 1 0.000418745 -0.004315799 -0.001101495 5 6 0.000005529 -0.000002370 0.000003325 6 1 -0.000006410 -0.000006485 0.000090389 7 1 -0.000003603 0.000008315 0.000002050 8 1 -0.000014591 0.000000390 0.000014333 9 14 -0.000069670 -0.000024074 0.000036730 10 6 0.000004163 0.000003270 -0.000002204 11 1 0.000000367 0.000006882 0.000000338 12 1 0.000010960 0.000010084 -0.000017119 13 1 0.000002014 0.000009941 0.000005416 14 6 0.000009302 -0.000002931 -0.000004591 15 1 0.000007550 0.000000028 -0.000002303 16 1 0.000004982 0.000001049 -0.000006576 17 1 0.000009792 0.000004846 -0.000004738 18 6 -0.000005110 0.000001151 0.000006871 19 6 0.000001093 0.000009169 0.000001173 20 6 0.000001477 -0.000003610 -0.000004043 21 6 -0.000003908 0.000002673 0.000003063 22 6 0.000004733 0.000001572 -0.000001332 23 6 -0.000001398 0.000012371 -0.000000324 24 1 0.000003046 0.000004525 -0.000004135 25 1 -0.000001612 0.000003217 0.000000084 26 1 -0.000000471 0.000000207 0.000000814 27 1 0.000000457 -0.000005787 -0.000001907 28 1 0.000001969 -0.000006298 -0.000003005 29 6 0.000008085 -0.000021313 -0.000046013 30 1 -0.000002715 -0.000011985 0.000015376 31 1 -0.000000981 -0.000001909 0.000001424 32 1 -0.000023684 0.000044906 -0.000078395 33 1 0.000005736 0.000015743 0.000000031 34 1 0.000050240 0.000066710 0.000050789 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087876 RMS 0.001186432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519628 RMS 0.000424913 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= -1.67D-04 DEPred=-1.71D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9418D-01 Trust test= 9.73D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00095 0.00163 0.00187 0.00250 Eigenvalues --- 0.00277 0.01084 0.01444 0.01896 0.01969 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02170 0.02467 0.02865 0.03031 0.03260 Eigenvalues --- 0.03845 0.04092 0.04224 0.04805 0.05291 Eigenvalues --- 0.05425 0.05471 0.05642 0.05658 0.05847 Eigenvalues --- 0.07146 0.07252 0.09001 0.11843 0.12627 Eigenvalues --- 0.13617 0.14008 0.15182 0.15688 0.15922 Eigenvalues --- 0.15975 0.15992 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16038 0.16064 0.16105 0.16189 Eigenvalues --- 0.16255 0.16371 0.16592 0.16934 0.17397 Eigenvalues --- 0.18665 0.19692 0.19836 0.19987 0.20609 Eigenvalues --- 0.21987 0.22024 0.22360 0.23472 0.25251 Eigenvalues --- 0.28705 0.32089 0.32638 0.33807 0.33874 Eigenvalues --- 0.33890 0.34011 0.34075 0.34093 0.34097 Eigenvalues --- 0.34105 0.34151 0.34241 0.34473 0.34590 Eigenvalues --- 0.34639 0.34752 0.34952 0.34998 0.35093 Eigenvalues --- 0.35124 0.35129 0.35153 0.41342 0.41408 Eigenvalues --- 0.44678 0.45535 0.46257 0.46340 0.59146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.01117234D-06 EMin= 8.62049479D-04 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.00371016 RMS(Int)= 0.00001847 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 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 2.53216 0.00008 0.00000 0.00001 0.00001 2.53217 R2 2.84105 0.00002 0.00000 0.00002 0.00002 2.84107 R3 2.06174 0.00000 0.00000 0.00001 0.00001 2.06174 R4 2.87686 -0.00005 -0.00001 -0.00036 -0.00036 2.87650 R5 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 R6 2.08388 -0.00001 0.00000 0.00002 0.00002 2.08390 R7 2.92054 0.00004 0.00000 -0.00008 -0.00008 2.92046 R8 3.62503 0.00002 0.00000 0.00028 0.00028 3.62531 R9 2.07066 -0.00006 0.00000 -0.00010 -0.00010 2.07055 R10 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R11 2.07176 0.00002 0.00000 0.00006 0.00006 2.07182 R12 3.58163 -0.00002 0.00000 -0.00013 -0.00013 3.58150 R13 3.58200 0.00000 0.00000 0.00005 0.00004 3.58205 R14 3.58254 0.00000 0.00000 0.00001 0.00001 3.58255 R15 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07202 R16 2.07213 0.00000 0.00000 0.00001 0.00001 2.07214 R17 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R18 2.07180 0.00000 0.00000 0.00003 0.00003 2.07183 R19 2.07217 0.00000 0.00000 -0.00001 -0.00001 2.07216 R20 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R21 2.66190 0.00000 0.00000 -0.00001 -0.00001 2.66189 R22 2.65807 -0.00001 0.00000 0.00001 0.00001 2.65807 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63918 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63979 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 -0.00001 2.05525 R32 2.07689 0.00001 0.00000 0.00009 0.00009 2.07698 R33 2.07543 0.00000 0.00000 -0.00007 -0.00007 2.07536 R34 2.06673 -0.00006 0.00000 -0.00007 -0.00007 2.06666 A1 2.22023 0.00022 0.00000 0.00072 0.00072 2.22096 A2 2.05312 -0.00011 0.00000 -0.00048 -0.00048 2.05264 A3 2.00921 -0.00010 0.00000 -0.00027 -0.00027 2.00894 A4 2.21185 0.00044 0.00000 0.00155 0.00154 2.21339 A5 2.02347 0.00004 0.00000 -0.00024 -0.00024 2.02323 A6 2.04308 -0.00033 0.00000 -0.00125 -0.00125 2.04183 A7 1.89545 0.00001 0.00000 0.00028 0.00028 1.89573 A8 1.96379 -0.00026 0.00001 0.00045 0.00046 1.96424 A9 1.94359 0.00039 -0.00002 -0.00035 -0.00037 1.94322 A10 1.90324 -0.00115 0.00005 0.00011 0.00016 1.90340 A11 1.79898 0.00125 -0.00005 0.00019 0.00014 1.79913 A12 1.95042 -0.00016 0.00001 -0.00067 -0.00066 1.94976 A13 1.94903 0.00010 -0.00001 0.00066 0.00066 1.94968 A14 1.94210 -0.00003 0.00000 -0.00029 -0.00028 1.94182 A15 1.93552 -0.00001 0.00000 -0.00005 -0.00005 1.93547 A16 1.88370 -0.00003 0.00000 -0.00014 -0.00014 1.88356 A17 1.86828 -0.00003 0.00000 -0.00006 -0.00006 1.86822 A18 1.88202 0.00001 0.00000 -0.00014 -0.00014 1.88188 A19 1.93149 0.00000 0.00000 0.00016 0.00016 1.93165 A20 1.90361 0.00000 0.00000 0.00005 0.00005 1.90366 A21 1.89840 0.00000 0.00000 -0.00017 -0.00017 1.89823 A22 1.90995 0.00000 0.00000 -0.00007 -0.00007 1.90988 A23 1.91518 0.00001 0.00000 0.00024 0.00024 1.91541 A24 1.90495 -0.00001 0.00000 -0.00022 -0.00022 1.90473 A25 1.94200 0.00001 0.00000 0.00015 0.00015 1.94215 A26 1.93430 -0.00003 0.00000 -0.00031 -0.00031 1.93399 A27 1.95846 0.00001 0.00000 0.00002 0.00002 1.95848 A28 1.87206 0.00001 0.00000 0.00005 0.00005 1.87212 A29 1.88000 0.00000 0.00000 0.00001 0.00001 1.88000 A30 1.87320 0.00001 0.00000 0.00009 0.00009 1.87329 A31 1.93651 -0.00001 0.00000 -0.00023 -0.00023 1.93629 A32 1.94654 0.00000 0.00000 0.00013 0.00013 1.94667 A33 1.94454 0.00001 0.00000 0.00014 0.00013 1.94468 A34 1.87577 0.00000 0.00000 -0.00002 -0.00002 1.87574 A35 1.88210 0.00000 0.00000 -0.00004 -0.00004 1.88206 A36 1.87520 -0.00001 0.00000 0.00002 0.00001 1.87521 A37 2.10385 -0.00002 0.00000 -0.00004 -0.00004 2.10381 A38 2.13353 0.00002 0.00000 0.00005 0.00005 2.13358 A39 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A40 2.12285 0.00000 0.00000 0.00002 0.00002 2.12287 A41 2.09182 0.00000 0.00000 0.00001 0.00001 2.09183 A42 2.06851 0.00000 0.00000 -0.00002 -0.00002 2.06849 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A44 2.09382 0.00000 0.00000 -0.00002 -0.00002 2.09380 A45 2.09565 0.00000 0.00000 0.00003 0.00003 2.09568 A46 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A47 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 0.00001 0.00001 2.09513 A50 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A53 2.09095 0.00000 0.00000 0.00000 0.00000 2.09096 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07079 A55 1.94113 0.00001 0.00000 0.00044 0.00044 1.94157 A56 1.93178 -0.00002 0.00000 -0.00044 -0.00043 1.93135 A57 1.96316 0.00002 0.00000 -0.00004 -0.00004 1.96313 A58 1.85759 0.00001 0.00000 0.00009 0.00010 1.85769 A59 1.88239 0.00001 0.00000 0.00010 0.00010 1.88249 A60 1.88346 -0.00003 0.00000 -0.00016 -0.00016 1.88330 D1 -0.10988 0.00080 -0.00002 -0.00144 -0.00146 -0.11134 D2 3.14042 -0.00098 0.00007 -0.00196 -0.00189 3.13853 D3 3.07157 0.00084 -0.00003 -0.00046 -0.00050 3.07108 D4 0.03869 -0.00094 0.00005 -0.00098 -0.00093 0.03777 D5 2.01850 0.00000 0.00004 -0.01062 -0.01058 2.00792 D6 -2.20354 0.00000 0.00004 -0.01050 -0.01046 -2.21400 D7 -0.09516 -0.00004 0.00005 -0.01104 -0.01100 -0.10616 D8 -1.16210 -0.00003 0.00006 -0.01158 -0.01153 -1.17362 D9 0.89905 -0.00003 0.00006 -0.01146 -0.01141 0.88764 D10 3.00743 -0.00007 0.00006 -0.01200 -0.01194 2.99548 D11 0.95993 -0.00352 0.00000 0.00000 0.00000 0.95993 D12 -1.14871 -0.00192 -0.00007 -0.00062 -0.00068 -1.14939 D13 2.92908 -0.00181 -0.00007 0.00020 0.00013 2.92921 D14 -2.29145 -0.00170 -0.00009 0.00058 0.00049 -2.29096 D15 1.88310 -0.00010 -0.00015 -0.00004 -0.00019 1.88291 D16 -0.32230 0.00001 -0.00016 0.00078 0.00063 -0.32167 D17 1.03213 -0.00037 0.00002 0.00100 0.00102 1.03315 D18 3.13832 -0.00036 0.00002 0.00108 0.00109 3.13941 D19 -1.04999 -0.00039 0.00002 0.00067 0.00069 -1.04929 D20 -1.07202 0.00057 -0.00002 0.00028 0.00026 -1.07176 D21 1.03416 0.00057 -0.00002 0.00036 0.00034 1.03450 D22 3.12904 0.00055 -0.00002 -0.00004 -0.00006 3.12898 D23 -3.04933 -0.00018 0.00000 0.00035 0.00036 -3.04898 D24 -0.94315 -0.00018 0.00000 0.00043 0.00043 -0.94272 D25 1.15173 -0.00020 0.00001 0.00002 0.00003 1.15176 D26 1.13564 -0.00035 0.00001 -0.00119 -0.00118 1.13446 D27 -0.96639 -0.00036 0.00001 -0.00123 -0.00123 -0.96762 D28 -3.04239 -0.00034 0.00001 -0.00090 -0.00090 -3.04328 D29 -3.11843 0.00053 -0.00003 -0.00091 -0.00095 -3.11938 D30 1.06272 0.00052 -0.00003 -0.00096 -0.00099 1.06173 D31 -1.01327 0.00054 -0.00003 -0.00063 -0.00066 -1.01394 D32 -1.07709 -0.00019 0.00001 -0.00099 -0.00098 -1.07807 D33 3.10406 -0.00020 0.00001 -0.00103 -0.00103 3.10303 D34 1.02807 -0.00018 0.00000 -0.00070 -0.00070 1.02737 D35 -3.13863 0.00000 -0.00001 0.00041 0.00040 -3.13823 D36 -1.05718 0.00000 -0.00001 0.00037 0.00036 -1.05681 D37 1.03665 0.00000 -0.00001 0.00028 0.00027 1.03693 D38 -1.04038 0.00001 -0.00001 0.00053 0.00052 -1.03986 D39 1.04107 0.00000 -0.00001 0.00049 0.00048 1.04155 D40 3.13490 0.00001 -0.00001 0.00040 0.00039 3.13529 D41 1.04941 0.00000 -0.00001 0.00036 0.00036 1.04977 D42 3.13086 -0.00001 -0.00001 0.00033 0.00032 3.13118 D43 -1.05849 0.00000 -0.00001 0.00024 0.00023 -1.05826 D44 3.11909 0.00001 0.00000 0.00024 0.00024 3.11933 D45 -1.07351 0.00000 0.00000 0.00015 0.00015 -1.07336 D46 1.02182 0.00000 0.00000 0.00035 0.00035 1.02216 D47 1.00387 0.00000 0.00000 0.00006 0.00005 1.00393 D48 3.09446 0.00000 0.00000 -0.00004 -0.00004 3.09443 D49 -1.09340 0.00000 0.00000 0.00016 0.00016 -1.09324 D50 -1.09219 0.00000 0.00000 -0.00006 -0.00006 -1.09225 D51 0.99840 -0.00001 0.00000 -0.00015 -0.00015 0.99825 D52 3.09372 0.00000 0.00000 0.00005 0.00005 3.09377 D53 1.07235 -0.00001 0.00001 -0.00094 -0.00093 1.07142 D54 -2.06805 0.00000 0.00002 -0.00087 -0.00085 -2.06891 D55 -3.09565 0.00000 0.00001 -0.00070 -0.00069 -3.09634 D56 0.04714 0.00000 0.00001 -0.00063 -0.00062 0.04652 D57 -1.00280 0.00000 0.00001 -0.00078 -0.00076 -1.00356 D58 2.13998 0.00000 0.00002 -0.00071 -0.00069 2.13929 D59 -3.13971 0.00000 0.00000 0.00014 0.00014 -3.13957 D60 0.00341 0.00000 0.00000 -0.00012 -0.00012 0.00329 D61 0.00075 0.00000 0.00000 0.00007 0.00007 0.00083 D62 -3.13932 0.00000 0.00000 -0.00018 -0.00018 -3.13950 D63 3.14091 0.00000 0.00000 -0.00008 -0.00008 3.14083 D64 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00194 D65 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D66 3.14079 0.00000 0.00000 0.00007 0.00007 3.14087 D67 -0.00115 0.00000 0.00000 -0.00011 -0.00011 -0.00126 D68 -3.14133 0.00000 0.00000 -0.00016 -0.00016 -3.14150 D69 3.13894 0.00000 0.00000 0.00014 0.00014 3.13908 D70 -0.00124 0.00000 0.00000 0.00009 0.00009 -0.00115 D71 0.00030 0.00000 0.00000 0.00009 0.00009 0.00039 D72 -3.14075 0.00000 0.00000 -0.00004 -0.00004 -3.14079 D73 3.14049 0.00000 0.00000 0.00014 0.00014 3.14063 D74 -0.00057 0.00000 0.00000 0.00001 0.00001 -0.00056 D75 0.00090 0.00000 0.00000 -0.00003 -0.00003 0.00087 D76 -3.14109 0.00000 0.00000 -0.00013 -0.00013 -3.14123 D77 -3.14123 0.00000 0.00000 0.00010 0.00010 -3.14113 D78 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D79 -0.00130 0.00000 0.00000 -0.00001 -0.00001 -0.00131 D80 3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14145 D81 3.14069 0.00000 0.00000 0.00010 0.00010 3.14078 D82 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.024950 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-1.989927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069346 -0.020902 -0.147326 2 6 0 0.155850 0.596375 1.038845 3 6 0 1.268053 0.444977 2.067000 4 1 0 2.231686 0.665427 1.578253 5 6 0 1.323724 -0.974800 2.674880 6 1 0 1.484109 -1.738830 1.906069 7 1 0 2.132397 -1.061007 3.409953 8 1 0 0.382686 -1.220692 3.180838 9 14 0 1.151364 1.794575 3.425435 10 6 0 -0.436331 1.587760 4.439545 11 1 0 -0.514731 2.356725 5.217220 12 1 0 -1.322051 1.680435 3.799787 13 1 0 -0.489533 0.609569 4.931155 14 6 0 1.156566 3.502674 2.603586 15 1 0 1.068039 4.298247 3.352745 16 1 0 2.083911 3.677911 2.045268 17 1 0 0.323443 3.610623 1.899102 18 6 0 2.661260 1.647452 4.562377 19 6 0 3.962177 1.820329 4.050593 20 6 0 5.089216 1.714734 4.865993 21 6 0 4.942258 1.432615 6.225879 22 6 0 3.665146 1.257682 6.759274 23 6 0 2.542390 1.363754 5.934924 24 1 0 1.557600 1.223042 6.374514 25 1 0 3.541894 1.038121 7.817042 26 1 0 5.818013 1.350289 6.864643 27 1 0 6.080953 1.853407 4.442366 28 1 0 4.103867 2.043372 2.994232 29 6 0 1.104918 -0.897828 -0.794541 30 1 0 0.746099 -1.932073 -0.892420 31 1 0 1.327500 -0.548536 -1.811679 32 1 0 2.043561 -0.920134 -0.233755 33 1 0 -0.830879 0.147251 -0.740337 34 1 0 -0.709916 1.194101 1.330000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339969 0.000000 3 C 2.560700 1.522176 0.000000 4 H 2.850331 2.145886 1.102752 0.000000 5 C 3.232373 2.551300 1.545440 2.171942 0.000000 6 H 3.028080 2.823036 2.200363 2.539053 1.095690 7 H 4.241726 3.503685 2.195132 2.519039 1.096228 8 H 3.551669 2.818035 2.190654 3.089422 1.096362 9 Si 4.151066 2.850008 1.918431 2.419536 2.874453 10 C 4.887013 3.591418 3.136854 4.019454 3.574710 11 H 5.896831 4.583376 4.093530 4.862652 4.576294 12 H 4.517769 3.313937 3.352245 4.312135 3.913542 13 H 5.147894 3.945474 3.364459 4.318577 3.299833 14 C 4.600560 3.449119 3.106423 3.202681 4.481161 15 H 5.648268 4.459829 4.067042 4.207170 5.322584 16 H 4.748385 3.771760 3.334360 3.052048 4.756260 17 H 4.176171 3.139079 3.307837 3.523991 4.756942 18 C 5.628741 4.449395 3.100626 3.170789 3.496835 19 C 6.013883 5.005678 3.617255 3.231232 4.082494 20 C 7.303759 6.343177 4.903869 4.480598 5.119912 21 C 8.153265 7.107343 5.636620 5.434722 5.612400 22 C 7.890861 6.743574 5.331415 5.408193 5.210423 23 C 6.710215 5.500549 4.174796 4.423209 4.193074 24 H 6.804168 5.552205 4.386787 4.875392 4.309582 25 H 8.752787 7.589756 6.211695 6.385768 5.950963 26 H 9.170336 8.158946 6.673763 6.424694 6.569535 27 H 7.792158 6.947729 5.548878 4.942802 5.809819 28 H 5.514343 4.637260 3.384740 2.721909 4.115889 29 C 1.503428 2.548465 3.165146 3.056717 3.477165 30 H 2.160032 3.235928 3.831575 3.880490 3.738402 31 H 2.152073 3.287715 4.004341 3.712532 4.506764 32 H 2.171086 2.735464 2.785393 2.415112 2.996884 33 H 1.091028 2.083467 3.517854 3.876038 4.191064 34 H 2.065424 1.091604 2.239803 2.999025 3.263208 6 7 8 9 10 6 H 0.000000 7 H 1.772397 0.000000 8 H 1.762566 1.771858 0.000000 9 Si 3.860589 3.019440 3.121302 0.000000 10 C 4.601391 3.830717 3.184735 1.895249 0.000000 11 H 5.633175 4.685551 4.213089 2.510454 1.096463 12 H 4.811661 4.427266 3.421368 2.504186 1.096531 13 H 4.308293 3.461126 2.678475 2.522692 1.096069 14 C 5.297848 4.735997 4.821027 1.895538 3.094344 15 H 6.221920 5.464223 5.563986 2.506112 3.284966 16 H 5.451626 4.931740 5.308483 2.514251 4.056219 17 H 5.473924 5.232505 4.998796 2.512603 3.335129 18 C 4.461902 2.990573 3.914946 1.895803 3.100600 19 C 4.838121 3.472839 4.776718 2.879610 4.421792 20 C 5.803883 4.309010 5.797232 4.193836 5.543433 21 C 6.377901 4.694988 6.091142 4.726984 5.669593 22 C 6.106522 4.352423 5.451796 4.209731 4.723580 23 C 5.194003 3.524633 4.350710 2.901395 3.340526 24 H 5.361445 3.786277 4.189490 3.031294 2.802300 25 H 6.847302 5.080891 6.047911 5.056982 5.247462 26 H 7.274121 5.597589 7.051464 5.814048 6.712251 27 H 6.361442 5.015056 6.596346 5.033732 6.522696 28 H 4.727820 3.700904 4.953395 2.994179 4.786430 29 C 2.853833 4.331294 4.053331 5.005935 5.995770 30 H 2.900610 4.603367 4.150851 5.718043 6.497478 31 H 3.906785 5.308100 5.125396 5.740083 6.837592 32 H 2.358410 3.647512 3.808974 4.642772 5.854839 33 H 3.989979 5.240782 4.326617 4.898635 5.390910 34 H 3.707788 4.182160 3.232739 2.866318 3.146282 11 12 13 14 15 11 H 0.000000 12 H 1.765857 0.000000 13 H 1.770600 1.766305 0.000000 14 C 3.307192 3.300757 4.061684 0.000000 15 H 3.122649 3.572858 4.303923 1.096363 0.000000 16 H 4.308103 4.320744 4.936160 1.096539 1.768138 17 H 3.644819 3.169524 4.342879 1.096378 1.772097 18 C 3.319458 4.055786 3.337768 3.089145 3.320885 19 C 4.657407 5.292026 4.696706 3.577089 3.873384 20 C 5.651524 6.499409 5.687536 4.876572 5.013414 21 C 5.625842 6.722269 5.644295 5.633615 5.610376 22 C 4.588812 5.814586 4.585131 5.348150 5.253041 23 C 3.293490 4.426398 3.281601 4.194437 4.177632 24 H 2.630422 3.889835 2.578835 4.424641 4.339083 25 H 4.995397 6.341046 4.976385 6.240508 6.056264 26 H 6.620465 7.777072 6.638688 6.672216 6.601980 27 H 6.660088 7.432852 6.705023 5.509155 5.682765 28 H 5.135301 5.497384 5.187175 3.311911 3.798585 29 C 7.025429 5.800471 6.131729 5.560068 6.648348 30 H 7.570415 6.272501 6.473079 6.475108 7.545990 31 H 7.825585 6.593708 7.078744 5.994671 7.087305 32 H 6.855348 5.861720 5.952550 5.329024 6.406725 33 H 6.361935 4.817118 5.700532 5.137180 6.131066 34 H 4.062053 2.590575 3.654936 3.230369 4.109543 16 17 18 19 20 16 H 0.000000 17 H 1.767807 0.000000 18 C 3.285107 4.051229 0.000000 19 C 3.316597 4.590691 1.408614 0.000000 20 C 4.565349 5.925321 2.447790 1.395079 0.000000 21 C 5.539765 6.693143 2.831315 2.417178 1.396594 22 C 5.529888 6.350164 2.446644 2.782401 2.412754 23 C 4.549170 5.124452 1.406592 2.403114 2.784262 24 H 5.004573 5.220440 2.163800 3.396962 3.871654 25 H 6.512110 7.210978 3.426317 3.869706 3.400102 26 H 6.525926 7.743127 3.918396 3.403520 2.158371 27 H 5.005120 6.534900 3.427991 2.154946 1.087306 28 H 2.766310 4.236413 2.167244 1.088909 2.140655 29 C 5.473602 5.309665 6.131657 6.247209 7.398767 30 H 6.472378 6.220347 6.799680 6.989782 8.082152 31 H 5.771572 5.663623 6.872399 6.849764 7.991508 32 H 5.132016 5.294869 5.475119 5.435702 6.498151 33 H 5.359212 4.504891 6.524141 6.980371 8.302738 34 H 3.806099 2.689105 4.692400 5.442631 6.812065 21 22 23 24 25 21 C 0.000000 22 C 1.395037 0.000000 23 C 2.418422 1.396920 0.000000 24 H 3.394396 2.142660 1.087590 0.000000 25 H 2.156026 1.087323 2.155786 2.460184 0.000000 26 H 1.087081 2.157433 3.405035 4.290401 2.487012 27 H 2.157454 3.399864 3.871552 4.958960 4.301157 28 H 3.394034 3.871089 3.398199 4.310768 4.958411 29 C 8.333213 8.262028 7.243395 7.489884 9.156752 30 H 8.921830 8.788845 7.791134 7.963769 9.617341 31 H 9.032927 9.065773 8.071100 8.378853 10.006662 32 H 7.460880 7.501658 6.596785 6.964092 8.419923 33 H 9.138350 8.814276 7.577462 7.581772 9.651089 34 H 7.481550 6.972964 5.640178 5.530785 7.757830 26 27 28 29 30 26 H 0.000000 27 H 2.487909 0.000000 28 H 4.289376 2.458058 0.000000 29 C 9.269864 7.730162 5.656779 0.000000 30 H 9.832102 8.440999 6.494985 1.099088 0.000000 31 H 9.952326 8.214482 6.125600 1.098234 1.759897 32 H 8.353955 6.771940 4.842223 1.093631 1.772363 33 H 10.173042 8.805953 6.472557 2.200554 2.614112 34 H 8.559821 7.499160 5.163665 3.490482 4.102694 31 32 33 34 31 H 0.000000 32 H 1.772194 0.000000 33 H 2.508086 3.107788 0.000000 34 H 4.130132 3.807487 2.323106 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0241286 0.3282084 0.3005339 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.4915733021 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000568 -0.000143 -0.000099 Rot= 1.000000 0.000005 0.000052 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) = -796.935796842 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 0.002155990 0.003315053 -0.001886435 2 6 -0.003215207 -0.006046971 0.002616448 3 6 0.000611440 0.007082906 0.000331719 4 1 0.000432663 -0.004332807 -0.001102326 5 6 -0.000005679 -0.000015453 0.000032342 6 1 0.000003876 0.000002802 -0.000024897 7 1 -0.000002387 -0.000004631 -0.000002812 8 1 -0.000004631 0.000003241 0.000000404 9 14 0.000013175 0.000011651 -0.000013095 10 6 -0.000004362 -0.000014919 -0.000009444 11 1 0.000006608 0.000010405 -0.000004920 12 1 0.000002377 0.000004998 0.000000213 13 1 -0.000005031 0.000010005 0.000003557 14 6 -0.000005308 0.000005095 0.000010871 15 1 0.000007677 0.000001983 -0.000010804 16 1 0.000007977 -0.000007801 -0.000004296 17 1 0.000005232 0.000001810 -0.000008775 18 6 -0.000015367 0.000000168 0.000022705 19 6 0.000005917 -0.000004164 -0.000008322 20 6 -0.000001552 0.000002386 -0.000004115 21 6 -0.000002304 -0.000004180 0.000001306 22 6 0.000003095 0.000000476 0.000000290 23 6 0.000004067 0.000011041 -0.000004906 24 1 -0.000001550 0.000004862 -0.000002199 25 1 -0.000002131 0.000006666 0.000000608 26 1 -0.000000754 0.000002225 0.000000920 27 1 0.000001535 -0.000002838 0.000001097 28 1 0.000000321 -0.000000636 -0.000000167 29 6 -0.000020286 -0.000025835 -0.000021093 30 1 0.000003675 0.000003527 0.000013381 31 1 0.000013253 -0.000009344 0.000014962 32 1 0.000016346 -0.000014682 0.000040010 33 1 -0.000001875 0.000005729 0.000013634 34 1 -0.000006798 -0.000002768 0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082906 RMS 0.001187278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003494877 RMS 0.000419274 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= -1.43D-06 DEPred=-1.99D-06 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3798D-02 Trust test= 7.20D-01 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00086 0.00095 0.00162 0.00201 0.00251 Eigenvalues --- 0.00280 0.01084 0.01444 0.01921 0.01970 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02171 0.02468 0.02884 0.03036 0.03310 Eigenvalues --- 0.03883 0.04094 0.04343 0.04803 0.05289 Eigenvalues --- 0.05427 0.05489 0.05642 0.05657 0.05849 Eigenvalues --- 0.07136 0.07280 0.08992 0.11835 0.12662 Eigenvalues --- 0.13626 0.14098 0.15193 0.15548 0.15905 Eigenvalues --- 0.15967 0.15993 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16023 0.16055 0.16103 0.16206 Eigenvalues --- 0.16285 0.16384 0.16637 0.16971 0.17403 Eigenvalues --- 0.18666 0.19695 0.19834 0.19985 0.20491 Eigenvalues --- 0.21979 0.22023 0.22258 0.23472 0.26916 Eigenvalues --- 0.28724 0.32070 0.32705 0.33812 0.33870 Eigenvalues --- 0.33892 0.34037 0.34078 0.34093 0.34097 Eigenvalues --- 0.34105 0.34167 0.34259 0.34472 0.34589 Eigenvalues --- 0.34670 0.34777 0.34990 0.35091 0.35123 Eigenvalues --- 0.35126 0.35153 0.35202 0.41342 0.41408 Eigenvalues --- 0.44675 0.45535 0.46257 0.46339 0.59348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.05717882D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78838 0.21162 Iteration 1 RMS(Cart)= 0.00105955 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53217 -0.00003 0.00000 -0.00002 -0.00002 2.53215 R2 2.84107 0.00001 0.00000 0.00004 0.00004 2.84111 R3 2.06174 0.00000 0.00000 -0.00001 -0.00001 2.06173 R4 2.87650 -0.00003 0.00008 -0.00010 -0.00003 2.87647 R5 2.06283 0.00001 -0.00001 0.00002 0.00000 2.06284 R6 2.08390 0.00000 0.00000 0.00000 -0.00001 2.08389 R7 2.92046 0.00001 0.00002 0.00007 0.00009 2.92055 R8 3.62531 0.00000 -0.00006 0.00002 -0.00004 3.62527 R9 2.07055 0.00002 0.00002 0.00000 0.00002 2.07058 R10 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R11 2.07182 0.00000 -0.00001 0.00000 -0.00001 2.07181 R12 3.58150 0.00000 0.00003 -0.00002 0.00000 3.58151 R13 3.58205 0.00000 -0.00001 0.00001 0.00000 3.58205 R14 3.58255 0.00000 0.00000 -0.00001 -0.00001 3.58254 R15 2.07202 0.00000 0.00000 0.00001 0.00001 2.07202 R16 2.07214 0.00000 0.00000 0.00000 -0.00001 2.07214 R17 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 R18 2.07183 0.00000 -0.00001 0.00000 -0.00001 2.07182 R19 2.07216 0.00000 0.00000 0.00001 0.00001 2.07217 R20 2.07185 0.00000 0.00000 0.00000 0.00000 2.07186 R21 2.66189 0.00001 0.00000 0.00001 0.00002 2.66191 R22 2.65807 -0.00001 0.00000 -0.00002 -0.00002 2.65805 R23 2.63632 0.00000 0.00000 -0.00001 -0.00001 2.63631 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63918 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63980 0.00000 0.00000 0.00001 0.00001 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 2.07698 -0.00001 -0.00002 -0.00002 -0.00004 2.07694 R33 2.07536 -0.00001 0.00002 -0.00002 -0.00001 2.07536 R34 2.06666 0.00003 0.00001 0.00004 0.00005 2.06671 A1 2.22096 -0.00009 -0.00015 -0.00010 -0.00025 2.22070 A2 2.05264 0.00003 0.00010 -0.00004 0.00006 2.05271 A3 2.00894 0.00006 0.00006 0.00014 0.00020 2.00914 A4 2.21339 -0.00002 -0.00033 0.00016 -0.00017 2.21323 A5 2.02323 0.00018 0.00005 0.00005 0.00010 2.02333 A6 2.04183 -0.00001 0.00026 -0.00016 0.00010 2.04193 A7 1.89573 0.00004 -0.00006 0.00002 -0.00004 1.89568 A8 1.96424 -0.00040 -0.00010 0.00009 -0.00001 1.96424 A9 1.94322 0.00044 0.00008 -0.00008 0.00000 1.94321 A10 1.90340 -0.00117 -0.00003 -0.00003 -0.00007 1.90333 A11 1.79913 0.00121 -0.00003 0.00013 0.00010 1.79923 A12 1.94976 -0.00003 0.00014 -0.00012 0.00002 1.94978 A13 1.94968 -0.00004 -0.00014 -0.00003 -0.00017 1.94951 A14 1.94182 0.00001 0.00006 0.00000 0.00006 1.94188 A15 1.93547 0.00000 0.00001 0.00001 0.00002 1.93549 A16 1.88356 0.00001 0.00003 -0.00004 -0.00001 1.88355 A17 1.86822 0.00001 0.00001 0.00003 0.00005 1.86827 A18 1.88188 0.00000 0.00003 0.00004 0.00007 1.88195 A19 1.93165 -0.00001 -0.00003 -0.00006 -0.00009 1.93156 A20 1.90366 0.00000 -0.00001 0.00005 0.00004 1.90370 A21 1.89823 0.00001 0.00004 0.00003 0.00007 1.89830 A22 1.90988 0.00001 0.00001 0.00002 0.00004 1.90992 A23 1.91541 0.00000 -0.00005 0.00006 0.00001 1.91543 A24 1.90473 -0.00001 0.00005 -0.00011 -0.00007 1.90467 A25 1.94215 -0.00001 -0.00003 -0.00006 -0.00009 1.94206 A26 1.93399 0.00000 0.00006 -0.00005 0.00001 1.93400 A27 1.95848 0.00001 0.00000 0.00009 0.00008 1.95856 A28 1.87212 0.00000 -0.00001 0.00001 0.00000 1.87211 A29 1.88000 0.00000 0.00000 -0.00001 -0.00001 1.88000 A30 1.87329 0.00000 -0.00002 0.00002 0.00000 1.87330 A31 1.93629 0.00001 0.00005 0.00003 0.00007 1.93636 A32 1.94667 -0.00001 -0.00003 -0.00008 -0.00011 1.94656 A33 1.94468 0.00001 -0.00003 0.00007 0.00005 1.94472 A34 1.87574 0.00000 0.00001 -0.00002 -0.00001 1.87573 A35 1.88206 0.00000 0.00001 0.00001 0.00002 1.88208 A36 1.87521 0.00000 0.00000 -0.00001 -0.00002 1.87520 A37 2.10381 -0.00002 0.00001 -0.00011 -0.00010 2.10371 A38 2.13358 0.00002 -0.00001 0.00010 0.00009 2.13367 A39 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 A40 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A41 2.09183 0.00000 0.00000 0.00000 -0.00001 2.09182 A42 2.06849 0.00000 0.00000 0.00000 0.00001 2.06849 A43 2.09371 0.00000 0.00000 -0.00001 -0.00001 2.09370 A44 2.09380 0.00000 0.00001 0.00001 0.00001 2.09381 A45 2.09568 0.00000 -0.00001 0.00000 0.00000 2.09567 A46 2.08744 0.00000 0.00000 0.00000 0.00001 2.08744 A47 2.09749 0.00000 0.00000 0.00000 -0.00001 2.09749 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12143 0.00000 0.00000 -0.00001 -0.00001 2.12143 A53 2.09096 0.00000 0.00000 -0.00001 -0.00001 2.09094 A54 2.07079 0.00000 0.00000 0.00002 0.00002 2.07081 A55 1.94157 0.00000 -0.00009 0.00003 -0.00007 1.94150 A56 1.93135 0.00002 0.00009 0.00009 0.00018 1.93154 A57 1.96313 -0.00003 0.00001 -0.00012 -0.00011 1.96301 A58 1.85769 0.00000 -0.00002 0.00010 0.00008 1.85777 A59 1.88249 0.00000 -0.00002 -0.00004 -0.00006 1.88244 A60 1.88330 0.00000 0.00003 -0.00006 -0.00002 1.88328 D1 -0.11134 0.00091 0.00031 0.00049 0.00080 -0.11054 D2 3.13853 -0.00085 0.00040 -0.00004 0.00036 3.13889 D3 3.07108 0.00090 0.00010 0.00040 0.00050 3.07158 D4 0.03777 -0.00086 0.00020 -0.00014 0.00006 0.03783 D5 2.00792 -0.00001 0.00224 -0.00030 0.00194 2.00986 D6 -2.21400 0.00001 0.00221 -0.00009 0.00212 -2.21188 D7 -0.10616 0.00001 0.00233 -0.00018 0.00214 -0.10401 D8 -1.17362 0.00000 0.00244 -0.00021 0.00223 -1.17139 D9 0.88764 0.00002 0.00241 0.00000 0.00241 0.89005 D10 2.99548 0.00002 0.00253 -0.00009 0.00243 2.99792 D11 0.95993 -0.00349 0.00000 0.00000 0.00000 0.95993 D12 -1.14939 -0.00179 0.00014 -0.00003 0.00012 -1.14927 D13 2.92921 -0.00179 -0.00003 0.00012 0.00010 2.92931 D14 -2.29096 -0.00171 -0.00010 0.00055 0.00045 -2.29051 D15 1.88291 0.00000 0.00004 0.00052 0.00056 1.88347 D16 -0.32167 0.00000 -0.00013 0.00068 0.00054 -0.32113 D17 1.03315 -0.00042 -0.00022 0.00007 -0.00015 1.03300 D18 3.13941 -0.00043 -0.00023 -0.00001 -0.00024 3.13917 D19 -1.04929 -0.00042 -0.00015 0.00004 -0.00010 -1.04940 D20 -1.07176 0.00059 -0.00006 0.00001 -0.00004 -1.07180 D21 1.03450 0.00059 -0.00007 -0.00006 -0.00013 1.03436 D22 3.12898 0.00060 0.00001 -0.00001 0.00000 3.12898 D23 -3.04898 -0.00017 -0.00008 -0.00007 -0.00014 -3.04912 D24 -0.94272 -0.00018 -0.00009 -0.00014 -0.00023 -0.94295 D25 1.15176 -0.00016 -0.00001 -0.00009 -0.00010 1.15167 D26 1.13446 -0.00037 0.00025 0.00033 0.00058 1.13504 D27 -0.96762 -0.00038 0.00026 0.00030 0.00056 -0.96706 D28 -3.04328 -0.00037 0.00019 0.00039 0.00058 -3.04270 D29 -3.11938 0.00054 0.00020 0.00038 0.00058 -3.11880 D30 1.06173 0.00054 0.00021 0.00036 0.00057 1.06229 D31 -1.01394 0.00054 0.00014 0.00045 0.00059 -1.01335 D32 -1.07807 -0.00016 0.00021 0.00037 0.00057 -1.07750 D33 3.10303 -0.00017 0.00022 0.00034 0.00056 3.10359 D34 1.02737 -0.00016 0.00015 0.00043 0.00058 1.02795 D35 -3.13823 0.00000 -0.00008 0.00059 0.00050 -3.13773 D36 -1.05681 0.00000 -0.00008 0.00052 0.00045 -1.05637 D37 1.03693 0.00000 -0.00006 0.00057 0.00052 1.03744 D38 -1.03986 0.00000 -0.00011 0.00063 0.00052 -1.03935 D39 1.04155 0.00000 -0.00010 0.00056 0.00046 1.04201 D40 3.13529 0.00001 -0.00008 0.00061 0.00053 3.13582 D41 1.04977 0.00000 -0.00008 0.00054 0.00047 1.05023 D42 3.13118 -0.00001 -0.00007 0.00048 0.00041 3.13159 D43 -1.05826 0.00000 -0.00005 0.00053 0.00048 -1.05778 D44 3.11933 0.00000 -0.00005 0.00022 0.00017 3.11950 D45 -1.07336 0.00000 -0.00003 0.00017 0.00013 -1.07322 D46 1.02216 -0.00001 -0.00007 0.00015 0.00007 1.02223 D47 1.00393 0.00001 -0.00001 0.00025 0.00024 1.00416 D48 3.09443 0.00000 0.00001 0.00019 0.00020 3.09462 D49 -1.09324 0.00000 -0.00003 0.00017 0.00014 -1.09310 D50 -1.09225 0.00000 0.00001 0.00023 0.00024 -1.09201 D51 0.99825 0.00000 0.00003 0.00017 0.00020 0.99845 D52 3.09377 0.00000 -0.00001 0.00015 0.00014 3.09391 D53 1.07142 0.00000 0.00020 -0.00004 0.00016 1.07158 D54 -2.06891 0.00000 0.00018 -0.00010 0.00008 -2.06882 D55 -3.09634 0.00000 0.00015 -0.00005 0.00010 -3.09624 D56 0.04652 0.00000 0.00013 -0.00011 0.00002 0.04654 D57 -1.00356 0.00000 0.00016 -0.00005 0.00011 -1.00345 D58 2.13929 0.00000 0.00015 -0.00011 0.00004 2.13933 D59 -3.13957 0.00000 -0.00003 -0.00003 -0.00006 -3.13963 D60 0.00329 0.00000 0.00002 0.00001 0.00003 0.00333 D61 0.00083 0.00000 -0.00002 0.00002 0.00001 0.00084 D62 -3.13950 0.00000 0.00004 0.00007 0.00011 -3.13939 D63 3.14083 0.00000 0.00002 -0.00001 0.00001 3.14084 D64 -0.00194 0.00000 0.00000 0.00006 0.00005 -0.00189 D65 0.00046 0.00000 0.00000 -0.00007 -0.00007 0.00039 D66 3.14087 0.00000 -0.00002 0.00000 -0.00002 3.14085 D67 -0.00126 0.00000 0.00002 0.00004 0.00006 -0.00120 D68 -3.14150 0.00000 0.00003 0.00002 0.00006 -3.14144 D69 3.13908 0.00000 -0.00003 -0.00001 -0.00004 3.13905 D70 -0.00115 0.00000 -0.00002 -0.00002 -0.00004 -0.00119 D71 0.00039 0.00000 -0.00002 -0.00005 -0.00007 0.00032 D72 -3.14079 0.00000 0.00001 0.00000 0.00001 -3.14079 D73 3.14063 0.00000 -0.00003 -0.00004 -0.00007 3.14056 D74 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00055 D75 0.00087 0.00000 0.00001 0.00001 0.00002 0.00088 D76 -3.14123 0.00000 0.00003 0.00004 0.00006 -3.14116 D77 -3.14113 0.00000 -0.00002 -0.00004 -0.00006 -3.14120 D78 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D79 -0.00131 0.00000 0.00000 0.00005 0.00005 -0.00125 D80 3.14145 0.00000 0.00002 -0.00001 0.00001 3.14146 D81 3.14078 0.00000 -0.00002 0.00003 0.00001 3.14079 D82 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00032 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006280 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-1.554853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069810 -0.020333 -0.147673 2 6 0 0.156043 0.596939 1.038508 3 6 0 1.267883 0.445019 2.066958 4 1 0 2.231720 0.665101 1.578457 5 6 0 1.322886 -0.974910 2.674662 6 1 0 1.483092 -1.738769 1.905625 7 1 0 2.131445 -1.061639 3.409795 8 1 0 0.381662 -1.220528 3.180396 9 14 0 1.151267 1.794473 3.425516 10 6 0 -0.436349 1.587339 4.439690 11 1 0 -0.514956 2.356538 5.217117 12 1 0 -1.322113 1.679545 3.799930 13 1 0 -0.489249 0.609301 4.931626 14 6 0 1.156296 3.502677 2.603887 15 1 0 1.067986 4.298206 3.353110 16 1 0 2.083562 3.677872 2.045413 17 1 0 0.323069 3.610747 1.899544 18 6 0 2.661254 1.647440 4.562336 19 6 0 3.962062 1.820689 4.050377 20 6 0 5.089242 1.715265 4.865600 21 6 0 4.942542 1.432878 6.225460 22 6 0 3.665549 1.257593 6.759021 23 6 0 2.542643 1.363564 5.934856 24 1 0 1.557939 1.222586 6.374555 25 1 0 3.542499 1.037881 7.816780 26 1 0 5.818408 1.350690 6.864090 27 1 0 6.080888 1.854276 4.441867 28 1 0 4.103533 2.043980 2.994041 29 6 0 1.105204 -0.898362 -0.793724 30 1 0 0.744701 -1.931815 -0.893529 31 1 0 1.330823 -0.548333 -1.809936 32 1 0 2.042523 -0.923070 -0.230777 33 1 0 -0.829871 0.148455 -0.741316 34 1 0 -0.709408 1.195350 1.329199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339957 0.000000 3 C 2.560570 1.522162 0.000000 4 H 2.850122 2.145839 1.102748 0.000000 5 C 3.232181 2.551320 1.545486 2.171930 0.000000 6 H 3.027610 2.822850 2.200289 2.538912 1.095703 7 H 4.241490 3.503726 2.195215 2.519025 1.096226 8 H 3.551586 2.818116 2.190702 3.089420 1.096356 9 Si 4.150994 2.849977 1.918413 2.419605 2.874495 10 C 4.887198 3.591638 3.136743 4.019425 3.574263 11 H 5.896817 4.583362 4.093400 4.862617 4.576056 12 H 4.517810 3.313976 3.351913 4.312049 3.912592 13 H 5.148618 3.946255 3.364643 4.318626 3.299613 14 C 4.600340 3.448801 3.106448 3.203105 4.481244 15 H 5.648152 4.459641 4.067087 4.207508 5.322690 16 H 4.747793 3.771118 3.334237 3.052341 4.756360 17 H 4.176120 3.138841 3.307951 3.524611 4.756963 18 C 5.628609 4.449382 3.100680 3.170651 3.497323 19 C 6.013536 5.005467 3.617323 3.231077 4.083286 20 C 7.303417 6.343007 4.903948 4.480356 5.120810 21 C 8.153046 7.107309 5.636677 5.434398 5.613156 22 C 7.890808 6.743690 5.331466 5.407879 5.210962 23 C 6.710233 5.500709 4.174850 4.422979 4.193463 24 H 6.804325 5.552491 4.386814 4.875175 4.309693 25 H 8.752822 7.589960 6.211748 6.385435 5.951419 26 H 9.170109 8.158917 6.673829 6.424351 6.570346 27 H 7.791732 6.947484 5.548983 4.942605 5.810843 28 H 5.513862 4.636886 3.384830 2.721924 4.116759 29 C 1.503448 2.548314 3.164592 3.056255 3.476053 30 H 2.159987 3.236338 3.832433 3.881483 3.739245 31 H 2.152221 3.287155 4.002626 3.710154 4.504847 32 H 2.171045 2.735017 2.784119 2.414831 2.993683 33 H 1.091021 2.083491 3.517801 3.875772 4.191087 34 H 2.065482 1.091606 2.239858 2.998922 3.263514 6 7 8 9 10 6 H 0.000000 7 H 1.772398 0.000000 8 H 1.762601 1.771894 0.000000 9 Si 3.860567 3.019664 3.121315 0.000000 10 C 4.600950 3.830318 3.184192 1.895251 0.000000 11 H 5.632914 4.685487 4.212785 2.510388 1.096467 12 H 4.810658 4.426438 3.420101 2.504196 1.096527 13 H 4.308161 3.460643 2.678351 2.522755 1.096065 14 C 5.297841 4.736389 4.820901 1.895537 3.094384 15 H 6.221945 5.464622 5.563928 2.506164 3.285191 16 H 5.451614 4.932220 5.308386 2.514170 4.056210 17 H 5.473848 5.232808 4.998523 2.512639 3.335152 18 C 4.462353 2.991347 3.915551 1.895796 3.100613 19 C 4.838905 3.474092 4.777565 2.879533 4.421769 20 C 5.804836 4.310351 5.798284 4.193777 5.543457 21 C 6.378724 4.696046 6.092175 4.726966 5.669683 22 C 6.107107 4.353116 5.452664 4.209763 4.723726 23 C 5.194403 3.525142 4.351369 2.901448 3.340657 24 H 5.361583 3.786344 4.189879 3.031381 2.802487 25 H 6.847824 5.081395 6.048748 5.057037 5.247654 26 H 7.275033 5.598677 7.052586 5.814030 6.712355 27 H 6.362564 5.016555 6.597491 5.033658 6.522702 28 H 4.728695 3.702276 4.954196 2.994044 4.786330 29 C 2.852291 4.330058 4.052275 5.005544 5.995308 30 H 2.901336 4.604223 4.151457 5.718800 6.497888 31 H 3.904576 5.305664 5.124077 5.738549 6.836799 32 H 2.354260 3.644293 3.805659 4.641967 5.853223 33 H 3.989700 5.240748 4.326864 4.898650 5.391481 34 H 3.707881 4.182503 3.233239 2.866288 3.146963 11 12 13 14 15 11 H 0.000000 12 H 1.765855 0.000000 13 H 1.770595 1.766301 0.000000 14 C 3.306916 3.301037 4.061751 0.000000 15 H 3.122547 3.573459 4.304035 1.096358 0.000000 16 H 4.307891 4.320910 4.936164 1.096543 1.768129 17 H 3.644395 3.169800 4.343048 1.096379 1.772105 18 C 3.319619 4.055799 3.337631 3.089066 3.320737 19 C 4.657479 5.291989 4.696619 3.576834 3.872977 20 C 5.651710 6.499415 5.687449 4.876295 5.012954 21 C 5.626205 6.722346 5.644169 5.633429 5.610052 22 C 4.589310 5.814725 4.584975 5.348073 5.252894 23 C 3.293942 4.426521 3.281425 4.194415 4.177578 24 H 2.631046 3.890014 2.578593 4.424712 4.339196 25 H 4.996002 6.341235 4.976222 6.240468 6.056178 26 H 6.620857 7.777163 6.638570 6.672006 6.601617 27 H 6.660212 7.432835 6.704963 5.508811 5.682198 28 H 5.135192 5.497263 5.187118 3.311528 3.798027 29 C 7.024921 5.799925 6.131473 5.560172 6.648454 30 H 7.570780 6.272336 6.473974 6.475726 7.546630 31 H 7.824619 6.593338 7.078237 5.993578 7.086259 32 H 6.853910 5.860117 5.950499 5.329911 6.407471 33 H 6.362211 4.817619 5.701813 5.136735 6.130793 34 H 4.062276 2.591209 3.656420 3.229465 4.108901 16 17 18 19 20 16 H 0.000000 17 H 1.767801 0.000000 18 C 3.285009 4.051191 0.000000 19 C 3.316290 4.590498 1.408623 0.000000 20 C 4.565018 5.925095 2.447793 1.395075 0.000000 21 C 5.539545 6.692996 2.831305 2.417172 1.396596 22 C 5.529786 6.350120 2.446632 2.782399 2.412759 23 C 4.549126 5.124460 1.406579 2.403118 2.784272 24 H 5.004616 5.220531 2.163780 3.396960 3.871663 25 H 6.512045 7.210968 3.426304 3.869704 3.400107 26 H 6.525680 7.742954 3.918386 3.403513 2.158370 27 H 5.004709 6.534606 3.428000 2.154951 1.087306 28 H 2.765823 4.236106 2.167248 1.088908 2.140656 29 C 5.473554 5.310132 6.131051 6.246615 7.398078 30 H 6.472906 6.220854 6.800788 6.991059 8.083551 31 H 5.769847 5.663370 6.870031 6.846821 7.988264 32 H 5.133360 5.296252 5.473964 5.435175 6.497412 33 H 5.358239 4.504540 6.524081 6.979922 8.302306 34 H 3.804807 2.688019 4.692434 5.442288 6.811812 21 22 23 24 25 21 C 0.000000 22 C 1.395036 0.000000 23 C 2.418424 1.396923 0.000000 24 H 3.394406 2.142675 1.087589 0.000000 25 H 2.156025 1.087322 2.155787 2.460204 0.000000 26 H 1.087081 2.157431 3.405038 4.290414 2.487012 27 H 2.157454 3.399867 3.871562 4.958970 4.301158 28 H 3.394032 3.871086 3.398197 4.310756 4.958408 29 C 8.332394 8.261202 7.242674 7.489167 9.155885 30 H 8.923174 8.790062 7.792237 7.964713 9.618537 31 H 9.029800 9.063075 8.068808 8.376971 10.004061 32 H 7.459463 7.499785 6.594986 6.961974 8.417745 33 H 9.138187 8.814422 7.577705 7.582283 9.651409 34 H 7.481600 6.973313 5.640586 5.531477 7.758365 26 27 28 29 30 26 H 0.000000 27 H 2.487903 0.000000 28 H 4.289374 2.458073 0.000000 29 C 9.269016 7.729545 5.656370 0.000000 30 H 9.833514 8.442501 6.496299 1.099067 0.000000 31 H 9.949042 8.211010 6.122597 1.098231 1.759933 32 H 8.352510 6.771679 4.842581 1.093658 1.772329 33 H 10.172865 8.805327 6.471814 2.200701 2.613421 34 H 8.559880 7.498734 5.162972 3.490451 4.102940 31 32 33 34 31 H 0.000000 32 H 1.772198 0.000000 33 H 2.509196 3.107968 0.000000 34 H 4.130029 3.807145 2.323259 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0240695 0.3282237 0.3005537 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5006644127 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000080 0.000025 -0.000004 Rot= 1.000000 -0.000010 -0.000015 -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) = -796.935797006 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 0.002166781 0.003284953 -0.001875092 2 6 -0.003210715 -0.006022989 0.002602880 3 6 0.000614385 0.007055847 0.000359691 4 1 0.000429579 -0.004325545 -0.001099175 5 6 -0.000002535 -0.000004498 0.000010172 6 1 -0.000002095 -0.000001087 0.000002158 7 1 -0.000003619 0.000000539 0.000001593 8 1 -0.000003243 0.000002116 0.000001641 9 14 0.000002447 0.000003650 -0.000001691 10 6 -0.000001546 -0.000001259 -0.000004276 11 1 0.000003299 0.000008121 -0.000003567 12 1 0.000000580 0.000005375 -0.000002058 13 1 -0.000002031 0.000007215 0.000001424 14 6 0.000000173 0.000002321 0.000000987 15 1 0.000006017 0.000000781 -0.000006932 16 1 0.000005610 -0.000004572 -0.000004709 17 1 0.000005981 0.000001772 -0.000006582 18 6 -0.000004723 0.000003309 0.000007698 19 6 0.000002468 0.000000198 -0.000002985 20 6 -0.000000609 -0.000001587 -0.000002942 21 6 -0.000001836 0.000001028 0.000002340 22 6 0.000000672 0.000003073 0.000000284 23 6 0.000002186 0.000003340 -0.000002659 24 1 -0.000001623 0.000005486 -0.000000108 25 1 -0.000001850 0.000005561 0.000000704 26 1 -0.000000904 0.000000571 0.000000916 27 1 0.000000869 -0.000004025 0.000000562 28 1 0.000001084 -0.000003514 -0.000000918 29 6 -0.000001398 -0.000009146 -0.000002764 30 1 -0.000002316 -0.000003024 0.000006548 31 1 0.000001770 -0.000008196 0.000004793 32 1 -0.000000538 -0.000004209 0.000006907 33 1 -0.000000421 -0.000001490 0.000005063 34 1 -0.000001897 -0.000000116 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055847 RMS 0.001183042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003495003 RMS 0.000419045 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= -1.65D-07 DEPred=-1.55D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.12D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00086 0.00095 0.00162 0.00200 0.00251 Eigenvalues --- 0.00284 0.01095 0.01444 0.01913 0.01969 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02172 0.02470 0.02903 0.03030 0.03282 Eigenvalues --- 0.03901 0.04095 0.04296 0.04805 0.05265 Eigenvalues --- 0.05424 0.05474 0.05640 0.05646 0.05849 Eigenvalues --- 0.07116 0.07220 0.08988 0.11831 0.12664 Eigenvalues --- 0.13614 0.13948 0.15140 0.15447 0.15877 Eigenvalues --- 0.15966 0.15994 0.15997 0.16000 0.16002 Eigenvalues --- 0.16005 0.16016 0.16054 0.16104 0.16204 Eigenvalues --- 0.16252 0.16365 0.16578 0.16928 0.17368 Eigenvalues --- 0.18657 0.19689 0.19830 0.19985 0.20406 Eigenvalues --- 0.21861 0.22022 0.22061 0.23471 0.26899 Eigenvalues --- 0.28734 0.31951 0.32621 0.33813 0.33859 Eigenvalues --- 0.33890 0.34024 0.34077 0.34093 0.34097 Eigenvalues --- 0.34105 0.34169 0.34248 0.34472 0.34588 Eigenvalues --- 0.34665 0.34745 0.34987 0.35093 0.35101 Eigenvalues --- 0.35125 0.35140 0.35154 0.41341 0.41407 Eigenvalues --- 0.44663 0.45535 0.46256 0.46338 0.59360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.78786368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17443 -0.14503 -0.02939 Iteration 1 RMS(Cart)= 0.00012729 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53215 0.00000 0.00000 0.00001 0.00000 2.53216 R2 2.84111 0.00000 0.00001 0.00000 0.00001 2.84111 R3 2.06173 0.00000 0.00000 0.00000 -0.00001 2.06173 R4 2.87647 -0.00001 -0.00002 0.00000 -0.00002 2.87645 R5 2.06284 0.00000 0.00000 0.00000 0.00001 2.06284 R6 2.08389 0.00000 0.00000 0.00000 0.00000 2.08389 R7 2.92055 0.00000 0.00001 0.00001 0.00002 2.92057 R8 3.62527 0.00000 0.00000 0.00001 0.00002 3.62529 R9 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R10 2.07157 0.00000 0.00000 0.00000 0.00000 2.07156 R11 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R12 3.58151 0.00000 0.00000 0.00000 0.00000 3.58151 R13 3.58205 0.00000 0.00000 0.00000 0.00000 3.58205 R14 3.58254 0.00000 0.00000 0.00000 0.00000 3.58253 R15 2.07202 0.00000 0.00000 0.00000 0.00000 2.07203 R16 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R17 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R18 2.07182 0.00000 0.00000 0.00000 0.00000 2.07181 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07186 0.00000 0.00000 0.00000 0.00000 2.07185 R21 2.66191 0.00000 0.00000 0.00000 0.00001 2.66192 R22 2.65805 0.00000 0.00000 0.00000 -0.00001 2.65804 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63624 0.00000 0.00000 0.00000 0.00000 2.63623 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63980 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 2.07694 0.00000 0.00000 0.00000 -0.00001 2.07693 R33 2.07536 0.00000 0.00000 0.00000 -0.00001 2.07535 R34 2.06671 0.00000 0.00001 0.00000 0.00001 2.06672 A1 2.22070 -0.00001 -0.00002 -0.00002 -0.00005 2.22065 A2 2.05271 0.00000 0.00000 0.00000 -0.00001 2.05270 A3 2.00914 0.00001 0.00003 0.00003 0.00006 2.00919 A4 2.21323 0.00006 0.00002 0.00002 0.00004 2.21326 A5 2.02333 0.00014 0.00001 -0.00003 -0.00002 2.02332 A6 2.04193 -0.00005 -0.00002 -0.00001 -0.00003 2.04190 A7 1.89568 0.00004 0.00000 0.00003 0.00003 1.89571 A8 1.96424 -0.00038 0.00001 -0.00002 -0.00001 1.96423 A9 1.94321 0.00044 -0.00001 -0.00001 -0.00003 1.94319 A10 1.90333 -0.00117 -0.00001 -0.00002 -0.00002 1.90331 A11 1.79923 0.00121 0.00002 0.00002 0.00004 1.79927 A12 1.94978 -0.00005 -0.00002 0.00001 0.00000 1.94978 A13 1.94951 0.00000 -0.00001 -0.00002 -0.00003 1.94948 A14 1.94188 0.00000 0.00000 -0.00001 0.00000 1.94188 A15 1.93549 0.00000 0.00000 0.00000 0.00000 1.93549 A16 1.88355 0.00000 -0.00001 0.00001 0.00000 1.88355 A17 1.86827 0.00000 0.00001 0.00000 0.00001 1.86828 A18 1.88195 0.00000 0.00001 0.00001 0.00002 1.88196 A19 1.93156 0.00000 -0.00001 -0.00001 -0.00002 1.93154 A20 1.90370 0.00000 0.00001 0.00000 0.00001 1.90370 A21 1.89830 0.00000 0.00001 0.00003 0.00004 1.89834 A22 1.90992 0.00000 0.00000 0.00002 0.00002 1.90994 A23 1.91543 0.00000 0.00001 0.00000 0.00001 1.91544 A24 1.90467 -0.00001 -0.00002 -0.00004 -0.00006 1.90461 A25 1.94206 0.00000 -0.00001 -0.00003 -0.00005 1.94202 A26 1.93400 0.00000 -0.00001 0.00001 0.00001 1.93401 A27 1.95856 0.00000 0.00002 0.00002 0.00004 1.95860 A28 1.87211 0.00000 0.00000 0.00000 0.00000 1.87211 A29 1.88000 0.00000 0.00000 0.00000 0.00000 1.87999 A30 1.87330 0.00000 0.00000 0.00000 0.00001 1.87330 A31 1.93636 0.00000 0.00001 0.00001 0.00001 1.93637 A32 1.94656 -0.00001 -0.00002 -0.00004 -0.00005 1.94651 A33 1.94472 0.00000 0.00001 0.00003 0.00004 1.94477 A34 1.87573 0.00000 0.00000 0.00000 0.00000 1.87572 A35 1.88208 0.00000 0.00000 0.00001 0.00001 1.88209 A36 1.87520 0.00000 0.00000 -0.00001 -0.00002 1.87518 A37 2.10371 -0.00001 -0.00002 -0.00002 -0.00004 2.10367 A38 2.13367 0.00001 0.00002 0.00002 0.00004 2.13371 A39 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A40 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06849 0.00000 0.00000 0.00000 0.00000 2.06850 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A53 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A55 1.94150 0.00000 0.00000 -0.00001 -0.00001 1.94149 A56 1.93154 0.00000 0.00002 0.00002 0.00004 1.93157 A57 1.96301 -0.00001 -0.00002 -0.00002 -0.00004 1.96297 A58 1.85777 0.00000 0.00002 0.00001 0.00003 1.85780 A59 1.88244 0.00000 -0.00001 0.00001 0.00000 1.88244 A60 1.88328 0.00000 -0.00001 0.00000 -0.00001 1.88327 D1 -0.11054 0.00088 0.00010 -0.00006 0.00004 -0.11050 D2 3.13889 -0.00088 0.00001 0.00006 0.00007 3.13896 D3 3.07158 0.00088 0.00007 -0.00009 -0.00002 3.07156 D4 0.03783 -0.00088 -0.00002 0.00003 0.00002 0.03784 D5 2.00986 0.00000 0.00003 0.00000 0.00002 2.00988 D6 -2.21188 0.00000 0.00006 0.00001 0.00007 -2.21181 D7 -0.10401 0.00000 0.00005 0.00001 0.00006 -0.10395 D8 -1.17139 0.00000 0.00005 0.00003 0.00008 -1.17132 D9 0.89005 0.00000 0.00009 0.00004 0.00013 0.89018 D10 2.99792 0.00000 0.00007 0.00004 0.00011 2.99803 D11 0.95993 -0.00350 0.00000 0.00000 0.00000 0.95993 D12 -1.14927 -0.00181 0.00000 0.00002 0.00002 -1.14925 D13 2.92931 -0.00179 0.00002 0.00003 0.00005 2.92936 D14 -2.29051 -0.00171 0.00009 -0.00013 -0.00003 -2.29054 D15 1.88347 -0.00003 0.00009 -0.00011 -0.00002 1.88346 D16 -0.32113 -0.00001 0.00011 -0.00010 0.00002 -0.32111 D17 1.03300 -0.00041 0.00000 0.00011 0.00011 1.03312 D18 3.13917 -0.00042 -0.00001 0.00010 0.00010 3.13927 D19 -1.04940 -0.00041 0.00000 0.00011 0.00012 -1.04928 D20 -1.07180 0.00059 0.00000 0.00010 0.00010 -1.07170 D21 1.03436 0.00058 -0.00001 0.00010 0.00008 1.03445 D22 3.12898 0.00059 0.00000 0.00011 0.00010 3.12908 D23 -3.04912 -0.00017 -0.00001 0.00008 0.00007 -3.04905 D24 -0.94295 -0.00017 -0.00003 0.00008 0.00005 -0.94290 D25 1.15167 -0.00017 -0.00002 0.00009 0.00007 1.15174 D26 1.13504 -0.00037 0.00007 -0.00014 -0.00007 1.13496 D27 -0.96706 -0.00037 0.00006 -0.00015 -0.00009 -0.96715 D28 -3.04270 -0.00037 0.00008 -0.00012 -0.00005 -3.04275 D29 -3.11880 0.00054 0.00007 -0.00010 -0.00003 -3.11882 D30 1.06229 0.00054 0.00007 -0.00012 -0.00005 1.06225 D31 -1.01335 0.00054 0.00008 -0.00008 0.00000 -1.01335 D32 -1.07750 -0.00017 0.00007 -0.00011 -0.00003 -1.07753 D33 3.10359 -0.00017 0.00007 -0.00012 -0.00005 3.10354 D34 1.02795 -0.00017 0.00008 -0.00009 -0.00001 1.02794 D35 -3.13773 0.00000 0.00010 0.00009 0.00019 -3.13753 D36 -1.05637 0.00000 0.00009 0.00008 0.00017 -1.05620 D37 1.03744 0.00000 0.00010 0.00011 0.00021 1.03765 D38 -1.03935 0.00000 0.00011 0.00010 0.00020 -1.03914 D39 1.04201 0.00000 0.00009 0.00008 0.00018 1.04219 D40 3.13582 0.00000 0.00010 0.00011 0.00022 3.13604 D41 1.05023 0.00000 0.00009 0.00006 0.00015 1.05038 D42 3.13159 0.00000 0.00008 0.00005 0.00013 3.13172 D43 -1.05778 0.00000 0.00009 0.00007 0.00017 -1.05762 D44 3.11950 0.00000 0.00004 0.00003 0.00007 3.11957 D45 -1.07322 0.00000 0.00003 0.00001 0.00003 -1.07319 D46 1.02223 0.00000 0.00002 -0.00001 0.00001 1.02224 D47 1.00416 0.00000 0.00004 0.00003 0.00007 1.00424 D48 3.09462 0.00000 0.00003 0.00001 0.00004 3.09467 D49 -1.09310 0.00000 0.00003 -0.00001 0.00002 -1.09309 D50 -1.09201 0.00000 0.00004 0.00004 0.00008 -1.09193 D51 0.99845 0.00000 0.00003 0.00002 0.00005 0.99850 D52 3.09391 0.00000 0.00003 0.00000 0.00003 3.09393 D53 1.07158 0.00000 0.00000 0.00010 0.00010 1.07168 D54 -2.06882 0.00000 -0.00001 0.00011 0.00010 -2.06873 D55 -3.09624 0.00000 0.00000 0.00010 0.00010 -3.09614 D56 0.04654 0.00000 -0.00001 0.00012 0.00010 0.04664 D57 -1.00345 0.00000 0.00000 0.00010 0.00010 -1.00335 D58 2.13933 0.00000 -0.00001 0.00011 0.00010 2.13943 D59 -3.13963 0.00000 -0.00001 0.00000 0.00000 -3.13963 D60 0.00333 0.00000 0.00000 0.00000 0.00000 0.00332 D61 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00083 D62 -3.13939 0.00000 0.00001 -0.00002 0.00000 -3.13940 D63 3.14084 0.00000 0.00000 0.00002 0.00002 3.14085 D64 -0.00189 0.00000 0.00001 -0.00001 -0.00001 -0.00190 D65 0.00039 0.00000 -0.00001 0.00003 0.00002 0.00041 D66 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D67 -0.00120 0.00000 0.00001 -0.00002 -0.00001 -0.00121 D68 -3.14144 0.00000 0.00001 -0.00001 0.00000 -3.14144 D69 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13903 D70 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00120 D71 0.00032 0.00000 -0.00001 0.00002 0.00001 0.00033 D72 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D73 3.14056 0.00000 -0.00001 0.00001 0.00001 3.14056 D74 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D75 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D76 -3.14116 0.00000 0.00001 -0.00001 0.00000 -3.14116 D77 -3.14120 0.00000 -0.00001 0.00001 0.00001 -3.14119 D78 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D79 -0.00125 0.00000 0.00001 -0.00002 -0.00001 -0.00127 D80 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D81 3.14079 0.00000 0.00000 -0.00002 -0.00002 3.14077 D82 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.100517D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5222 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1027 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5455 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9184 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0957 -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) 1.8953 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8955 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.395 -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) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0982 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.2369 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.6115 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8085 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 115.9284 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.9939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6146 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.5424 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 111.3379 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 109.053 -DE/DX = -0.0012 ! ! A11 A(4,3,9) 103.0883 -DE/DX = 0.0012 ! ! A12 A(5,3,9) 111.7143 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 111.6987 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.2617 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.8952 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9192 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.044 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8275 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.6705 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0737 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7647 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4303 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7458 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1293 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2719 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8101 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2174 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2641 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7159 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.332 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9451 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5297 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.4245 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4714 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8351 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4409 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.534 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2504 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2156 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6314 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8527 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5159 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.96 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9666 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0733 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6018 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1771 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2211 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0424 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0697 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8879 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5488 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8023 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6489 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2399 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.6688 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.4723 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4424 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8556 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9041 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -6.3334 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 179.8453 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 175.9886 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 2.1673 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 115.1565 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -126.7314 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -5.9596 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -67.1159 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 50.9962 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 171.7681 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.9998 -DE/DX = -0.0035 ! ! D12 D(1,2,3,5) -65.8485 -DE/DX = -0.0018 ! ! D13 D(1,2,3,9) 167.8371 -DE/DX = -0.0018 ! ! D14 D(34,2,3,4) -131.2366 -DE/DX = -0.0017 ! ! D15 D(34,2,3,5) 107.9152 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -18.3993 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.1868 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 179.8614 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -60.1261 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -61.4098 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 59.2647 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 179.2773 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -174.7016 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -54.027 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 65.9856 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 65.0328 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -55.4084 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -174.334 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -178.6939 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 60.8649 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -58.0607 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.736 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 177.8228 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 58.8972 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) -179.7785 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.5255 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.4411 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.5502 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.7029 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.6694 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.1738 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.4269 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.6066 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.7342 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.4912 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.5697 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.5344 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.3089 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.6301 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.5678 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.2068 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.2677 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.3971 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.5349 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.4014 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.6666 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.4936 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.5743 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8875 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1905 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0479 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8741 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9566 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1083 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0224 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9575 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0688 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9912 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8542 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0683 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0183 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9538 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9407 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0314 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0506 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9753 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9774 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0032 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0718 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9925 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9541 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844473 RMS(Int)= 0.00511576 Iteration 2 RMS(Cart)= 0.00012252 RMS(Int)= 0.00511560 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00511560 Iteration 1 RMS(Cart)= 0.00513055 RMS(Int)= 0.00309380 Iteration 2 RMS(Cart)= 0.00311231 RMS(Int)= 0.00344373 Iteration 3 RMS(Cart)= 0.00188595 RMS(Int)= 0.00393234 Iteration 4 RMS(Cart)= 0.00114202 RMS(Int)= 0.00429596 Iteration 5 RMS(Cart)= 0.00069123 RMS(Int)= 0.00453454 Iteration 6 RMS(Cart)= 0.00041827 RMS(Int)= 0.00468455 Iteration 7 RMS(Cart)= 0.00025306 RMS(Int)= 0.00477716 Iteration 8 RMS(Cart)= 0.00015309 RMS(Int)= 0.00483382 Iteration 9 RMS(Cart)= 0.00009260 RMS(Int)= 0.00486831 Iteration 10 RMS(Cart)= 0.00005601 RMS(Int)= 0.00488926 Iteration 11 RMS(Cart)= 0.00003388 RMS(Int)= 0.00490196 Iteration 12 RMS(Cart)= 0.00002049 RMS(Int)= 0.00490965 Iteration 13 RMS(Cart)= 0.00001240 RMS(Int)= 0.00491430 Iteration 14 RMS(Cart)= 0.00000750 RMS(Int)= 0.00491712 Iteration 15 RMS(Cart)= 0.00000453 RMS(Int)= 0.00491883 Iteration 16 RMS(Cart)= 0.00000274 RMS(Int)= 0.00491986 Iteration 17 RMS(Cart)= 0.00000166 RMS(Int)= 0.00492048 Iteration 18 RMS(Cart)= 0.00000100 RMS(Int)= 0.00492086 Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.00492109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065866 -0.014212 -0.144411 2 6 0 0.176602 0.625022 1.028074 3 6 0 1.283890 0.451712 2.058058 4 1 0 2.246000 0.712070 1.586064 5 6 0 1.336587 -0.972101 2.656851 6 1 0 1.506900 -1.730347 1.884428 7 1 0 2.137743 -1.061516 3.399731 8 1 0 0.390867 -1.223681 3.151148 9 14 0 1.157004 1.794580 3.422229 10 6 0 -0.433400 1.576522 4.429730 11 1 0 -0.517942 2.342031 5.210177 12 1 0 -1.317225 1.667888 3.787174 13 1 0 -0.484073 0.596161 4.917259 14 6 0 1.158163 3.506476 2.608299 15 1 0 1.064052 4.298279 3.360756 16 1 0 2.086729 3.687806 2.053951 17 1 0 0.327054 3.614449 1.901443 18 6 0 2.663491 1.648553 4.563814 19 6 0 3.965389 1.829458 4.057288 20 6 0 5.090090 1.724954 4.876042 21 6 0 4.939720 1.435803 6.234083 22 6 0 3.661571 1.252856 6.762282 23 6 0 2.541172 1.357953 5.934599 24 1 0 1.555498 1.210947 6.370139 25 1 0 3.535669 1.027848 7.818593 26 1 0 5.813643 1.354311 6.875459 27 1 0 6.082657 1.869952 4.456489 28 1 0 4.109687 2.058128 3.002484 29 6 0 1.077594 -0.924466 -0.783442 30 1 0 0.696756 -1.952748 -0.858483 31 1 0 1.298708 -0.599221 -1.808865 32 1 0 2.020353 -0.955568 -0.229955 33 1 0 -0.836985 0.159570 -0.731768 34 1 0 -0.685247 1.227176 1.321740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340002 0.000000 3 C 2.559597 1.522166 0.000000 4 H 2.876633 2.145073 1.102824 0.000000 5 C 3.221701 2.559157 1.545502 2.193183 0.000000 6 H 3.022894 2.837393 2.200287 2.569181 1.095710 7 H 4.236799 3.509308 2.195225 2.539038 1.096228 8 H 3.525500 2.823306 2.190726 3.104535 1.096362 9 Si 4.145266 2.839196 1.918425 2.393583 2.876209 10 C 4.868518 3.584511 3.136736 4.001612 3.573714 11 H 5.879143 4.573893 4.093380 4.840490 4.576267 12 H 4.494414 3.306315 3.351824 4.295934 3.910229 13 H 5.127913 3.945008 3.364757 4.308549 3.299044 14 C 4.600627 3.429773 3.106469 3.168131 4.482393 15 H 5.646251 4.440922 4.067115 4.172221 5.324158 16 H 4.756220 3.752553 3.334198 3.016503 4.758250 17 H 4.173838 3.118025 3.308016 3.493655 4.756705 18 C 5.628484 4.442262 3.100732 3.149333 3.502143 19 C 6.021601 4.998171 3.617394 3.211200 4.089078 20 C 7.312488 6.337119 4.904013 4.465282 5.127153 21 C 8.157340 7.102619 5.636729 5.420701 5.619356 22 C 7.889042 6.739461 5.331503 5.393471 5.216373 23 C 6.705546 5.495668 4.174878 4.406138 4.198072 24 H 6.794070 5.548182 4.386827 4.859326 4.313018 25 H 8.748421 7.586617 6.211780 6.372392 5.956453 26 H 9.175423 8.154754 6.673882 6.412352 6.576692 27 H 7.805135 6.941568 5.549058 4.929500 5.817314 28 H 5.527208 4.628309 3.384914 2.700268 4.122115 29 C 1.503501 2.548389 3.163944 3.107729 3.450357 30 H 2.160057 3.236443 3.825228 3.934110 3.705217 31 H 2.152334 3.287266 4.007215 3.760637 4.481417 32 H 2.171057 2.735017 2.785286 2.475855 2.966726 33 H 1.091021 2.083518 3.516615 3.896459 4.181846 34 H 2.062721 1.091610 2.240761 2.987877 3.272179 6 7 8 9 10 6 H 0.000000 7 H 1.772412 0.000000 8 H 1.762617 1.771911 0.000000 9 Si 3.861654 3.019874 3.125756 0.000000 10 C 4.602033 3.825038 3.186742 1.895256 0.000000 11 H 5.634257 4.681293 4.216614 2.510360 1.096471 12 H 4.810834 4.420018 3.418081 2.504205 1.096528 13 H 4.309835 3.453216 2.682628 2.522787 1.096065 14 C 5.298105 4.738406 4.822635 1.895540 3.094416 15 H 6.222539 5.466418 5.566790 2.506178 3.285275 16 H 5.451727 4.936576 5.310603 2.514136 4.056218 17 H 5.473497 5.233365 4.997333 2.512674 3.335218 18 C 4.464726 2.995992 3.925579 1.895796 3.100629 19 C 4.841250 3.482873 4.787479 2.879504 4.421769 20 C 5.807591 4.319752 5.809682 4.193755 5.543480 21 C 6.381870 4.703321 6.104868 4.726964 5.669737 22 C 6.110284 4.357192 5.465440 4.209784 4.723807 23 C 5.197230 3.527342 4.363055 2.901477 3.340731 24 H 5.364250 3.785026 4.200676 3.031435 2.802597 25 H 6.851121 5.083894 6.061700 5.057068 5.247756 26 H 7.278293 5.606170 7.065624 5.814028 6.712415 27 H 6.365156 5.027185 6.608400 5.033630 6.522716 28 H 4.730443 3.711946 4.962055 2.993990 4.786295 29 C 2.819801 4.317596 4.005262 5.008710 5.976220 30 H 2.868685 4.582917 4.086839 5.707784 6.457414 31 H 3.868230 5.295958 5.080931 5.754538 6.830383 32 H 2.309661 3.633129 3.762841 4.652648 5.843377 33 H 3.988742 5.235393 4.300935 4.889267 5.367652 34 H 3.724120 4.186339 3.242138 2.850945 3.137685 11 12 13 14 15 11 H 0.000000 12 H 1.765859 0.000000 13 H 1.770596 1.766306 0.000000 14 C 3.306816 3.301166 4.061794 0.000000 15 H 3.122494 3.573691 4.304076 1.096358 0.000000 16 H 4.307805 4.320999 4.936175 1.096548 1.768130 17 H 3.644281 3.169973 4.343171 1.096379 1.772113 18 C 3.319671 4.055816 3.337605 3.089002 3.320633 19 C 4.657482 5.291982 4.696625 3.576657 3.872723 20 C 5.651766 6.499429 5.687456 4.876118 5.012691 21 C 5.626341 6.722395 5.644161 5.633309 5.609864 22 C 4.589517 5.814803 4.584945 5.348031 5.252817 23 C 3.294143 4.426593 3.281374 4.194418 4.177567 24 H 2.631353 3.890121 2.578502 4.424791 4.339300 25 H 4.996266 6.341338 4.976185 6.240457 6.056147 26 H 6.621007 7.777218 6.638566 6.671879 6.601416 27 H 6.660242 7.432837 6.704983 5.508599 5.681883 28 H 5.135120 5.497217 5.187132 3.311281 3.797700 29 C 7.009936 5.774598 6.103204 5.580648 6.667205 30 H 7.533210 6.224730 6.422655 6.483410 7.550644 31 H 7.824201 6.580162 7.060311 6.032233 7.124995 32 H 6.849243 5.844593 5.930753 5.358068 6.435109 33 H 6.338109 4.788161 5.676853 5.132098 6.123039 34 H 4.048559 2.583019 3.656010 3.201343 4.080356 16 17 18 19 20 16 H 0.000000 17 H 1.767795 0.000000 18 C 3.284908 4.051161 0.000000 19 C 3.316049 4.590353 1.408629 0.000000 20 C 4.564774 5.924943 2.447796 1.395074 0.000000 21 C 5.539366 6.692904 2.831304 2.417172 1.396601 22 C 5.529692 6.350109 2.446631 2.782404 2.412767 23 C 4.549084 5.124495 1.406578 2.403125 2.784280 24 H 5.004650 5.220646 2.163783 3.396971 3.871675 25 H 6.511982 7.210990 3.426304 3.869710 3.400116 26 H 6.525491 7.742850 3.918385 3.403513 2.158373 27 H 5.004420 6.534409 3.428008 2.154954 1.087309 28 H 2.765488 4.235887 2.167253 1.088909 2.140658 29 C 5.508376 5.326693 6.142364 6.273446 7.426258 30 H 6.498473 6.224754 6.799906 7.010981 8.106273 31 H 5.824168 5.697851 6.893922 6.886322 8.028970 32 H 5.175090 5.319321 5.493204 5.469917 6.532970 33 H 5.362535 4.497218 6.520244 6.984724 8.308319 34 H 3.778185 2.657043 4.680026 5.429031 6.799659 21 22 23 24 25 21 C 0.000000 22 C 1.395037 0.000000 23 C 2.418426 1.396925 0.000000 24 H 3.394412 2.142680 1.087593 0.000000 25 H 2.156029 1.087324 2.155789 2.460207 0.000000 26 H 1.087081 2.157433 3.405040 4.290420 2.487016 27 H 2.157459 3.399875 3.871572 4.958984 4.301167 28 H 3.394035 3.871092 3.398203 4.310765 4.958415 29 C 8.350601 8.267746 7.244554 7.480782 9.156892 30 H 8.932498 8.783057 7.778726 7.937215 9.603907 31 H 9.060205 9.081734 8.083037 8.380857 10.016951 32 H 7.484995 7.514128 6.604950 6.962121 8.426699 33 H 9.139046 8.808693 7.568917 7.567460 9.642753 34 H 7.470937 6.963834 5.630750 5.523362 7.750159 26 27 28 29 30 26 H 0.000000 27 H 2.487905 0.000000 28 H 4.289378 2.458079 0.000000 29 C 9.288797 7.766357 5.694092 0.000000 30 H 9.845458 8.477611 6.530107 1.099106 0.000000 31 H 9.980903 8.260608 6.173507 1.098257 1.760002 32 H 8.379231 6.815323 4.888388 1.093668 1.772378 33 H 10.174879 8.816170 6.482184 2.200776 2.613486 34 H 8.549593 7.486277 5.148473 3.488404 4.095757 31 32 33 34 31 H 0.000000 32 H 1.772205 0.000000 33 H 2.509399 3.108010 0.000000 34 H 4.131887 3.806889 2.319418 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0283198 0.3276489 0.3004300 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6850205045 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.006106 0.003615 -0.002896 Rot= 1.000000 -0.000112 0.000254 0.000038 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) = -796.934831507 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 0.002516596 0.003340219 -0.002291491 2 6 -0.004934268 -0.009324690 0.003275321 3 6 -0.000230935 0.011210861 0.001870915 4 1 0.001287945 -0.007447737 -0.001802467 5 6 0.001249533 0.000636305 -0.001555632 6 1 0.000025956 -0.000183649 0.000315034 7 1 0.000001439 0.000037376 -0.000063863 8 1 -0.000014771 0.000421890 -0.000154369 9 14 -0.000745136 -0.000490824 0.000993641 10 6 0.000018505 0.000276979 0.000202253 11 1 -0.000099996 -0.000012324 0.000051281 12 1 0.000006436 -0.000000895 -0.000012794 13 1 0.000022121 -0.000004632 -0.000003816 14 6 0.000044319 -0.000074163 -0.000164800 15 1 0.000028186 -0.000059560 0.000018596 16 1 0.000018890 0.000056943 -0.000018094 17 1 0.000030910 0.000023802 0.000016658 18 6 0.000006633 0.000070258 -0.000000716 19 6 -0.000002235 -0.000016189 0.000046654 20 6 0.000018044 -0.000008445 -0.000007674 21 6 0.000001259 0.000003047 -0.000008048 22 6 -0.000004042 -0.000003662 -0.000006141 23 6 0.000010314 -0.000005873 0.000009990 24 1 0.000007298 0.000016456 -0.000002236 25 1 -0.000000631 0.000005511 0.000001322 26 1 -0.000000026 0.000003232 0.000000215 27 1 0.000001776 -0.000004912 0.000002709 28 1 0.000033161 0.000007987 -0.000002379 29 6 0.000187149 0.000204756 -0.000181409 30 1 -0.000064638 0.000037797 0.000010327 31 1 0.000009593 -0.000036609 -0.000002383 32 1 -0.000067970 0.000127515 -0.000083926 33 1 0.000039163 0.000084092 -0.000101344 34 1 0.000599422 0.001109139 -0.000351332 ------------------------------------------------------------------- Cartesian Forces: Max 0.011210861 RMS 0.001833654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005248898 RMS 0.000678459 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 --- 0.00086 0.00095 0.00162 0.00199 0.00250 Eigenvalues --- 0.00284 0.01097 0.01444 0.01913 0.01969 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02173 0.02471 0.02900 0.03029 0.03269 Eigenvalues --- 0.03896 0.04109 0.04263 0.04802 0.05290 Eigenvalues --- 0.05432 0.05475 0.05638 0.05652 0.05850 Eigenvalues --- 0.07117 0.07220 0.08993 0.11829 0.12641 Eigenvalues --- 0.13609 0.13945 0.15139 0.15447 0.15877 Eigenvalues --- 0.15965 0.15994 0.15997 0.16000 0.16002 Eigenvalues --- 0.16005 0.16016 0.16053 0.16103 0.16187 Eigenvalues --- 0.16248 0.16343 0.16556 0.16923 0.17392 Eigenvalues --- 0.18653 0.19689 0.19830 0.19985 0.20409 Eigenvalues --- 0.21861 0.22022 0.22061 0.23471 0.26903 Eigenvalues --- 0.28734 0.31949 0.32619 0.33813 0.33858 Eigenvalues --- 0.33890 0.34024 0.34077 0.34093 0.34097 Eigenvalues --- 0.34105 0.34169 0.34248 0.34473 0.34588 Eigenvalues --- 0.34665 0.34745 0.34987 0.35093 0.35100 Eigenvalues --- 0.35125 0.35140 0.35154 0.41341 0.41407 Eigenvalues --- 0.44663 0.45535 0.46256 0.46338 0.59360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.29407755D-04 EMin= 8.58718937D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02737304 RMS(Int)= 0.00037750 Iteration 2 RMS(Cart)= 0.00054162 RMS(Int)= 0.00004698 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004698 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53224 0.00031 0.00000 0.00000 0.00000 2.53224 R2 2.84121 -0.00006 0.00000 0.00029 0.00029 2.84149 R3 2.06173 0.00004 0.00000 0.00000 0.00000 2.06173 R4 2.87648 0.00057 0.00000 0.00233 0.00233 2.87880 R5 2.06284 0.00005 0.00000 -0.00006 -0.00006 2.06278 R6 2.08403 0.00014 0.00000 0.00089 0.00089 2.08492 R7 2.92057 -0.00137 0.00000 -0.00045 -0.00045 2.92013 R8 3.62530 0.00068 0.00000 0.00075 0.00075 3.62605 R9 2.07059 -0.00009 0.00000 -0.00085 -0.00085 2.06974 R10 2.07157 -0.00005 0.00000 -0.00007 -0.00007 2.07150 R11 2.07182 -0.00016 0.00000 -0.00008 -0.00008 2.07174 R12 3.58151 0.00015 0.00000 -0.00008 -0.00008 3.58143 R13 3.58205 0.00001 0.00000 0.00055 0.00055 3.58260 R14 3.58254 0.00008 0.00000 0.00003 0.00003 3.58257 R15 2.07203 0.00003 0.00000 -0.00002 -0.00002 2.07201 R16 2.07214 0.00000 0.00000 0.00001 0.00001 2.07215 R17 2.07126 0.00001 0.00000 0.00000 0.00000 2.07126 R18 2.07182 -0.00003 0.00000 0.00002 0.00002 2.07184 R19 2.07218 0.00003 0.00000 -0.00001 -0.00001 2.07216 R20 2.07186 -0.00003 0.00000 -0.00001 -0.00001 2.07184 R21 2.66192 0.00004 0.00000 0.00001 0.00001 2.66193 R22 2.65805 0.00001 0.00000 0.00000 0.00000 2.65805 R23 2.63631 0.00000 0.00000 0.00001 0.00001 2.63632 R24 2.05774 0.00001 0.00000 -0.00002 -0.00002 2.05772 R25 2.63919 -0.00002 0.00000 -0.00003 -0.00003 2.63917 R26 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R27 2.63624 0.00000 0.00000 -0.00001 -0.00001 2.63623 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63981 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05525 -0.00001 0.00000 -0.00002 -0.00002 2.05523 R32 2.07701 -0.00002 0.00000 0.00009 0.00009 2.07710 R33 2.07541 0.00000 0.00000 -0.00036 -0.00036 2.07505 R34 2.06673 -0.00011 0.00000 -0.00021 -0.00021 2.06652 A1 2.22068 0.00017 0.00000 0.00173 0.00172 2.22240 A2 2.05269 -0.00005 0.00000 -0.00155 -0.00156 2.05113 A3 2.00918 -0.00013 0.00000 -0.00047 -0.00048 2.00870 A4 2.21163 0.00069 0.00000 0.00563 0.00537 2.21701 A5 2.01894 0.00016 0.00000 0.00060 0.00035 2.01928 A6 2.04328 -0.00052 0.00000 -0.00092 -0.00118 2.04211 A7 1.89457 0.00028 0.00000 0.00194 0.00160 1.89617 A8 1.97345 -0.00049 0.00000 -0.00197 -0.00198 1.97147 A9 1.93195 0.00091 0.00000 0.00930 0.00924 1.94119 A10 1.93218 -0.00257 0.00000 -0.02564 -0.02560 1.90658 A11 1.76887 0.00249 0.00000 0.02564 0.02553 1.79441 A12 1.95155 -0.00035 0.00000 -0.00677 -0.00671 1.94483 A13 1.94948 0.00064 0.00000 0.00535 0.00535 1.95483 A14 1.94187 -0.00007 0.00000 -0.00166 -0.00166 1.94021 A15 1.93549 -0.00069 0.00000 -0.00168 -0.00168 1.93381 A16 1.88355 -0.00020 0.00000 -0.00180 -0.00180 1.88175 A17 1.86828 0.00006 0.00000 -0.00021 -0.00021 1.86806 A18 1.88196 0.00027 0.00000 -0.00011 -0.00011 1.88185 A19 1.93154 0.00028 0.00000 0.00068 0.00068 1.93223 A20 1.90370 -0.00020 0.00000 0.00058 0.00058 1.90428 A21 1.89834 -0.00002 0.00000 -0.00003 -0.00003 1.89831 A22 1.90994 -0.00001 0.00000 -0.00054 -0.00054 1.90940 A23 1.91544 -0.00011 0.00000 0.00044 0.00044 1.91587 A24 1.90461 0.00006 0.00000 -0.00115 -0.00115 1.90345 A25 1.94202 0.00018 0.00000 0.00045 0.00045 1.94247 A26 1.93401 -0.00004 0.00000 -0.00067 -0.00067 1.93334 A27 1.95860 -0.00007 0.00000 -0.00006 -0.00006 1.95854 A28 1.87211 -0.00005 0.00000 0.00033 0.00033 1.87244 A29 1.87999 -0.00005 0.00000 0.00004 0.00004 1.88003 A30 1.87330 0.00002 0.00000 -0.00008 -0.00008 1.87322 A31 1.93637 -0.00011 0.00000 -0.00113 -0.00113 1.93525 A32 1.94651 0.00009 0.00000 0.00017 0.00017 1.94668 A33 1.94477 0.00005 0.00000 0.00157 0.00157 1.94633 A34 1.87572 -0.00001 0.00000 -0.00014 -0.00014 1.87559 A35 1.88209 0.00002 0.00000 -0.00066 -0.00066 1.88144 A36 1.87518 -0.00004 0.00000 0.00014 0.00014 1.87532 A37 2.10367 0.00006 0.00000 0.00008 0.00008 2.10375 A38 2.13371 -0.00002 0.00000 -0.00004 -0.00004 2.13368 A39 2.04580 -0.00004 0.00000 -0.00004 -0.00004 2.04576 A40 2.12287 0.00003 0.00000 0.00003 0.00003 2.12289 A41 2.09182 0.00002 0.00000 0.00007 0.00007 2.09189 A42 2.06850 -0.00004 0.00000 -0.00010 -0.00010 2.06840 A43 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09369 A44 2.09382 0.00000 0.00000 -0.00002 -0.00002 2.09380 A45 2.09567 0.00000 0.00000 0.00002 0.00002 2.09569 A46 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A47 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09513 0.00001 0.00000 0.00001 0.00001 2.09515 A50 2.09561 -0.00001 0.00000 -0.00001 -0.00001 2.09560 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12142 0.00002 0.00000 0.00001 0.00001 2.12144 A53 2.09095 -0.00001 0.00000 0.00004 0.00004 2.09099 A54 2.07082 -0.00001 0.00000 -0.00006 -0.00006 2.07076 A55 1.94149 -0.00007 0.00000 0.00284 0.00284 1.94433 A56 1.93160 0.00005 0.00000 -0.00238 -0.00238 1.92922 A57 1.96295 -0.00006 0.00000 -0.00062 -0.00062 1.96233 A58 1.85780 0.00001 0.00000 0.00036 0.00036 1.85815 A59 1.88245 0.00011 0.00000 0.00062 0.00061 1.88307 A60 1.88325 -0.00003 0.00000 -0.00079 -0.00079 1.88245 D1 -0.13239 0.00100 0.00000 0.00655 0.00656 -0.12583 D2 -3.12234 -0.00164 0.00000 -0.03618 -0.03620 3.12465 D3 3.04967 0.00122 0.00000 0.01558 0.01560 3.06527 D4 0.05972 -0.00141 0.00000 -0.02715 -0.02716 0.03256 D5 2.00989 0.00010 0.00000 -0.03002 -0.03001 1.97988 D6 -2.21178 0.00009 0.00000 -0.02929 -0.02930 -2.24108 D7 -0.10396 0.00004 0.00000 -0.03241 -0.03241 -0.13636 D8 -1.17131 -0.00012 0.00000 -0.03888 -0.03888 -1.21019 D9 0.89020 -0.00013 0.00000 -0.03816 -0.03816 0.85204 D10 2.99803 -0.00018 0.00000 -0.04128 -0.04128 2.95675 D11 1.04719 -0.00525 0.00000 0.00000 0.00000 1.04719 D12 -1.10393 -0.00183 0.00000 0.03280 0.03281 -1.07112 D13 2.97411 -0.00171 0.00000 0.03590 0.03591 3.01001 D14 -2.24789 -0.00252 0.00000 0.04338 0.04337 -2.20452 D15 1.88417 0.00090 0.00000 0.07618 0.07618 1.96035 D16 -0.32098 0.00101 0.00000 0.07928 0.07928 -0.24170 D17 1.04368 -0.00085 0.00000 -0.00639 -0.00636 1.03733 D18 -3.13335 -0.00071 0.00000 -0.00617 -0.00613 -3.13948 D19 -1.03871 -0.00088 0.00000 -0.00854 -0.00850 -1.04722 D20 -1.08651 0.00103 0.00000 0.01143 0.01142 -1.07509 D21 1.01965 0.00117 0.00000 0.01166 0.01164 1.03129 D22 3.11428 0.00100 0.00000 0.00929 0.00927 3.12355 D23 -3.04483 -0.00029 0.00000 -0.00092 -0.00093 -3.04576 D24 -0.93868 -0.00016 0.00000 -0.00069 -0.00071 -0.93938 D25 1.15596 -0.00032 0.00000 -0.00306 -0.00308 1.15288 D26 1.14397 -0.00074 0.00000 -0.00560 -0.00568 1.13829 D27 -0.95815 -0.00077 0.00000 -0.00573 -0.00580 -0.96395 D28 -3.03375 -0.00071 0.00000 -0.00466 -0.00474 -3.03848 D29 -3.13202 0.00122 0.00000 0.01339 0.01349 -3.11853 D30 1.04904 0.00118 0.00000 0.01327 0.01337 1.06242 D31 -1.02655 0.00124 0.00000 0.01434 0.01444 -1.01211 D32 -1.07332 -0.00053 0.00000 -0.00506 -0.00508 -1.07841 D33 3.10775 -0.00057 0.00000 -0.00518 -0.00521 3.10254 D34 1.03215 -0.00051 0.00000 -0.00411 -0.00414 1.02801 D35 -3.13753 0.00005 0.00000 0.00401 0.00401 -3.13353 D36 -1.05620 0.00008 0.00000 0.00427 0.00427 -1.05193 D37 1.03765 0.00004 0.00000 0.00367 0.00368 1.04132 D38 -1.03914 -0.00002 0.00000 0.00480 0.00480 -1.03434 D39 1.04219 0.00000 0.00000 0.00507 0.00507 1.04726 D40 3.13604 -0.00004 0.00000 0.00447 0.00447 3.14051 D41 1.05038 -0.00003 0.00000 0.00333 0.00333 1.05371 D42 3.13172 0.00000 0.00000 0.00359 0.00359 3.13531 D43 -1.05762 -0.00004 0.00000 0.00299 0.00299 -1.05463 D44 3.11957 0.00012 0.00000 0.00189 0.00189 3.12146 D45 -1.07319 0.00009 0.00000 0.00107 0.00107 -1.07212 D46 1.02224 0.00013 0.00000 0.00244 0.00244 1.02468 D47 1.00424 -0.00010 0.00000 0.00103 0.00103 1.00527 D48 3.09467 -0.00013 0.00000 0.00021 0.00021 3.09488 D49 -1.09309 -0.00009 0.00000 0.00158 0.00158 -1.09151 D50 -1.09193 0.00000 0.00000 0.00153 0.00153 -1.09041 D51 0.99850 -0.00002 0.00000 0.00071 0.00071 0.99920 D52 3.09393 0.00002 0.00000 0.00207 0.00207 3.09600 D53 1.07168 -0.00016 0.00000 -0.00489 -0.00489 1.06679 D54 -2.06873 -0.00016 0.00000 -0.00588 -0.00588 -2.07461 D55 -3.09614 0.00010 0.00000 -0.00380 -0.00380 -3.09993 D56 0.04664 0.00011 0.00000 -0.00479 -0.00479 0.04185 D57 -1.00335 0.00006 0.00000 -0.00490 -0.00490 -1.00826 D58 2.13943 0.00006 0.00000 -0.00590 -0.00590 2.13352 D59 -3.13963 0.00001 0.00000 -0.00098 -0.00098 -3.14061 D60 0.00332 0.00001 0.00000 -0.00106 -0.00106 0.00226 D61 0.00083 0.00000 0.00000 -0.00003 -0.00003 0.00080 D62 -3.13940 0.00000 0.00000 -0.00011 -0.00011 -3.13951 D63 3.14085 -0.00001 0.00000 0.00101 0.00101 -3.14132 D64 -0.00190 -0.00001 0.00000 0.00095 0.00095 -0.00095 D65 0.00041 0.00000 0.00000 0.00004 0.00004 0.00045 D66 3.14085 0.00000 0.00000 -0.00002 -0.00002 3.14083 D67 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00119 D68 -3.14144 0.00000 0.00000 0.00003 0.00003 -3.14141 D69 3.13903 0.00000 0.00000 0.00010 0.00010 3.13914 D70 -0.00120 0.00000 0.00000 0.00011 0.00011 -0.00109 D71 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D72 -3.14078 0.00000 0.00000 -0.00002 -0.00002 -3.14080 D73 3.14056 0.00000 0.00000 -0.00003 -0.00003 3.14053 D74 -0.00055 0.00000 0.00000 -0.00003 -0.00003 -0.00058 D75 0.00088 0.00000 0.00000 0.00004 0.00004 0.00092 D76 -3.14116 0.00000 0.00000 -0.00004 -0.00004 -3.14120 D77 -3.14119 0.00000 0.00000 0.00003 0.00003 -3.14116 D78 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D79 -0.00127 0.00000 0.00000 -0.00005 -0.00005 -0.00131 D80 3.14147 0.00000 0.00000 0.00002 0.00002 3.14148 D81 3.14077 0.00000 0.00000 0.00003 0.00003 3.14080 D82 0.00032 0.00000 0.00000 0.00009 0.00009 0.00041 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.150003 0.001800 NO RMS Displacement 0.027310 0.001200 NO Predicted change in Energy=-1.695513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062099 -0.022155 -0.148778 2 6 0 0.186423 0.637138 1.011172 3 6 0 1.292618 0.472986 2.045641 4 1 0 2.258884 0.711723 1.569626 5 6 0 1.355877 -0.952239 2.639423 6 1 0 1.529814 -1.710599 1.868558 7 1 0 2.159117 -1.036954 3.380546 8 1 0 0.412812 -1.209362 3.135842 9 14 0 1.157496 1.801292 3.423767 10 6 0 -0.434090 1.567819 4.425855 11 1 0 -0.525093 2.327346 5.211390 12 1 0 -1.316409 1.658610 3.781143 13 1 0 -0.480716 0.583776 4.906317 14 6 0 1.154308 3.522341 2.628681 15 1 0 1.057356 4.304651 3.390664 16 1 0 2.083015 3.712931 2.077699 17 1 0 0.323577 3.637531 1.922529 18 6 0 2.662722 1.649968 4.566353 19 6 0 3.965061 1.836029 4.062819 20 6 0 5.088743 1.728913 4.882642 21 6 0 4.936884 1.431829 6.238789 22 6 0 3.658282 1.243647 6.764036 23 6 0 2.538922 1.351398 5.935292 24 1 0 1.552905 1.200201 6.368586 25 1 0 3.531227 1.012415 7.818862 26 1 0 5.809996 1.348258 6.881001 27 1 0 6.081654 1.878063 4.465377 28 1 0 4.110613 2.070818 3.009544 29 6 0 1.053606 -0.964785 -0.772742 30 1 0 0.666143 -1.992972 -0.801712 31 1 0 1.254845 -0.678599 -1.813585 32 1 0 2.007796 -0.980261 -0.238751 33 1 0 -0.834114 0.165766 -0.741917 34 1 0 -0.647788 1.289120 1.276792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340004 0.000000 3 C 2.564141 1.523397 0.000000 4 H 2.883983 2.147680 1.103294 0.000000 5 C 3.211384 2.558309 1.545266 2.174548 0.000000 6 H 3.012421 2.837549 2.203558 2.547263 1.095262 7 H 4.228881 3.508281 2.193789 2.519376 1.096190 8 H 3.510156 2.824011 2.189267 3.090564 1.096319 9 Si 4.157876 2.849360 1.918824 2.416207 2.869927 10 C 4.868417 3.593224 3.137769 4.017842 3.570156 11 H 5.881866 4.583108 4.094471 4.860372 4.572608 12 H 4.491051 3.312800 3.350327 4.309307 3.906555 13 H 5.120136 3.952224 3.367559 4.319176 3.297154 14 C 4.633644 3.446379 3.107673 3.200197 4.479131 15 H 5.677979 4.457707 4.067689 4.203449 5.318681 16 H 4.795015 3.767631 3.335116 3.048986 4.754795 17 H 4.213311 3.138748 3.311879 3.525664 4.758736 18 C 5.638413 4.449404 3.101042 3.166033 3.491759 19 C 6.035190 5.002799 3.615086 3.223525 4.075333 20 C 7.324519 6.341371 4.902703 4.474243 5.114186 21 C 8.165698 7.108192 5.637601 5.430591 5.609173 22 C 7.894415 6.746636 5.334186 5.405844 5.209166 23 C 6.710977 5.503760 4.177831 4.421159 4.191550 24 H 6.796521 5.557535 4.391406 4.875145 4.310275 25 H 8.751484 7.594286 6.215500 6.384530 5.951352 26 H 9.183363 8.159973 6.674842 6.420769 6.566768 27 H 7.818971 6.944435 5.546552 4.935513 5.803248 28 H 5.544908 4.631219 3.379833 2.710978 4.106632 29 C 1.503652 2.549611 3.172947 3.122509 3.425551 30 H 2.162247 3.230195 3.818487 3.933884 3.660638 31 H 2.150615 3.294229 4.027555 3.793047 4.462551 32 H 2.170669 2.737826 2.800331 2.489193 2.951215 33 H 1.091020 2.082549 3.519638 3.899736 4.180844 34 H 2.062918 1.091578 2.241067 2.977900 3.300777 6 7 8 9 10 6 H 0.000000 7 H 1.770855 0.000000 8 H 1.762084 1.771774 0.000000 9 Si 3.858844 3.010108 3.114722 0.000000 10 C 4.598338 3.821287 3.177123 1.895214 0.000000 11 H 5.630468 4.677124 4.206646 2.510664 1.096462 12 H 4.807342 4.416540 3.410555 2.503654 1.096533 13 H 4.305156 3.453036 2.673634 2.522705 1.096065 14 C 5.301175 4.728860 4.816227 1.895833 3.094026 15 H 6.222802 5.454056 5.557401 2.505580 3.284247 16 H 5.455681 4.925912 5.304546 2.514528 4.056003 17 H 5.482739 5.229324 4.997246 2.514142 3.335327 18 C 4.455894 2.979817 3.909504 1.895813 3.101085 19 C 4.829471 3.461353 4.769923 2.879586 4.422246 20 C 5.794905 4.299887 5.792158 4.193835 5.544031 21 C 6.370393 4.688330 6.088628 4.727010 5.670324 22 C 6.101119 4.347027 5.451066 4.209786 4.724372 23 C 5.189649 3.517841 4.349110 2.901465 3.341263 24 H 5.359435 3.781632 4.190041 3.031439 2.803123 25 H 6.842995 5.077524 6.049089 5.057053 5.248305 26 H 7.266440 5.592079 7.049626 5.814074 6.713014 27 H 6.351474 5.006045 6.590571 5.033704 6.523246 28 H 4.718208 3.688390 4.944619 2.994181 4.786780 29 C 2.785584 4.298507 3.968307 5.027192 5.970991 30 H 2.820639 4.542491 4.022755 5.700223 6.420062 31 H 3.833902 5.284422 5.048520 5.795618 6.843208 32 H 2.280924 3.622902 3.739564 4.676974 5.849279 33 H 3.990424 5.234565 4.299165 4.898406 5.369510 34 H 3.753726 4.208933 3.289887 2.851469 3.168586 11 12 13 14 15 11 H 0.000000 12 H 1.766068 0.000000 13 H 1.770615 1.766258 0.000000 14 C 3.304358 3.302439 4.061538 0.000000 15 H 3.119122 3.576139 4.302067 1.096370 0.000000 16 H 4.306053 4.321810 4.936133 1.096542 1.768046 17 H 3.640526 3.171771 4.344571 1.096372 1.771694 18 C 3.322210 4.055874 3.336696 3.087988 3.317648 19 C 4.660697 5.291951 4.695163 3.577811 3.873065 20 C 5.655206 6.499555 5.686015 4.876116 5.011237 21 C 5.629449 6.722732 5.643143 5.631253 5.604967 22 C 4.591922 5.815273 4.584523 5.344483 5.245398 23 C 3.296165 4.426999 3.281196 4.190922 4.170356 24 H 2.632041 3.890754 2.579501 4.420193 4.330266 25 H 4.998168 6.341949 4.976177 6.235980 6.047130 26 H 6.624166 7.777602 6.637535 6.669655 6.596233 27 H 6.663896 7.432878 6.703306 5.509614 5.682157 28 H 5.138453 5.497077 5.185493 3.315376 3.802321 29 C 7.010011 5.765158 6.083083 5.631529 6.715722 30 H 7.499439 6.186043 6.366829 6.513415 7.575561 31 H 7.845645 6.585960 7.054278 6.114878 7.208050 32 H 6.860017 5.845813 5.925422 5.405926 6.481226 33 H 6.341119 4.787407 5.674696 5.155711 6.147053 34 H 4.071121 2.618273 3.701200 3.172134 4.058251 16 17 18 19 20 16 H 0.000000 17 H 1.767876 0.000000 18 C 3.284095 4.051149 0.000000 19 C 3.317463 4.592021 1.408635 0.000000 20 C 4.564913 5.925529 2.447825 1.395079 0.000000 21 C 5.537388 6.691623 2.831332 2.417160 1.396587 22 C 5.526354 6.347529 2.446640 2.782374 2.412746 23 C 4.545956 5.122150 1.406579 2.403101 2.784272 24 H 5.000655 5.217207 2.163799 3.396960 3.871655 25 H 6.507769 7.207426 3.426308 3.869678 3.400089 26 H 6.523326 7.741318 3.918413 3.403506 2.158365 27 H 5.005683 6.535844 3.428020 2.154945 1.087304 28 H 2.770564 4.240027 2.167293 1.088898 2.140592 29 C 5.573663 5.383191 6.158906 6.301094 7.451289 30 H 6.546439 6.264296 6.787744 7.014826 8.107016 31 H 5.925663 5.784012 6.935989 6.942676 8.082966 32 H 5.234276 5.369519 5.516889 5.501444 6.562052 33 H 5.389087 4.526884 6.527515 6.993380 8.316209 34 H 3.738128 2.622130 4.680909 5.416589 6.789946 21 22 23 24 25 21 C 0.000000 22 C 1.395033 0.000000 23 C 2.418429 1.396923 0.000000 24 H 3.394379 2.142634 1.087582 0.000000 25 H 2.156016 1.087321 2.155786 2.460146 0.000000 26 H 1.087081 2.157429 3.405040 4.290374 2.486999 27 H 2.157456 3.399860 3.871560 4.958959 4.301149 28 H 3.393973 3.871050 3.398202 4.310801 4.958371 29 C 8.365714 8.274330 7.250420 7.478973 9.157706 30 H 8.918360 8.756092 7.751087 7.899106 9.568456 31 H 9.102309 9.113019 8.112634 8.400396 10.041188 32 H 7.507081 7.530531 6.620992 6.972679 8.439000 33 H 9.145359 8.813784 7.574181 7.571471 9.646759 34 H 7.471971 6.975254 5.644522 5.547732 7.767845 26 27 28 29 30 26 H 0.000000 27 H 2.487917 0.000000 28 H 4.289309 2.457968 0.000000 29 C 9.303397 7.797496 5.732876 0.000000 30 H 9.830927 8.488516 6.550147 1.099152 0.000000 31 H 10.022643 8.322257 6.243178 1.098068 1.760122 32 H 8.400571 6.848004 4.927711 1.093556 1.772722 33 H 10.180932 8.824723 6.492535 2.200587 2.629543 34 H 8.550652 7.469895 5.124048 3.489330 4.101063 31 32 33 34 31 H 0.000000 32 H 1.771450 0.000000 33 H 2.495030 3.105320 0.000000 34 H 4.128239 3.807767 2.317720 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0286491 0.3271179 0.2997319 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.4276611919 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001436 0.003253 -0.001327 Rot= 1.000000 -0.000140 0.000125 -0.000048 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) = -796.935001354 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 0.002555674 0.003319047 -0.002140070 2 6 -0.003702626 -0.006250881 0.003039508 3 6 0.000648767 0.007452852 0.000390473 4 1 0.000493563 -0.004608212 -0.001279316 5 6 0.000011146 0.000012473 -0.000004827 6 1 -0.000004928 -0.000005207 0.000034503 7 1 -0.000007341 0.000003840 0.000006959 8 1 -0.000010982 -0.000000537 0.000007093 9 14 -0.000069960 0.000007150 0.000022751 10 6 0.000011369 0.000003556 -0.000007107 11 1 -0.000001200 0.000010239 -0.000001085 12 1 0.000005526 -0.000000053 -0.000003189 13 1 -0.000002489 0.000010228 0.000001446 14 6 0.000006811 -0.000000702 -0.000006652 15 1 0.000010125 0.000002055 -0.000005252 16 1 0.000007831 -0.000001156 -0.000006329 17 1 0.000005983 -0.000000749 -0.000001784 18 6 -0.000003513 -0.000003495 0.000004367 19 6 0.000002557 0.000005198 0.000001248 20 6 -0.000000296 -0.000004574 -0.000004021 21 6 -0.000002801 0.000002873 0.000002883 22 6 0.000002736 0.000001956 0.000000516 23 6 -0.000004807 0.000012444 -0.000000720 24 1 0.000002656 0.000006938 -0.000004814 25 1 -0.000002635 0.000005549 0.000000162 26 1 -0.000000983 0.000000702 0.000001181 27 1 0.000001336 -0.000007293 0.000000804 28 1 0.000002254 -0.000005743 -0.000003418 29 6 -0.000016349 -0.000021446 -0.000035323 30 1 0.000006329 -0.000013117 0.000016842 31 1 -0.000017849 -0.000015218 -0.000005205 32 1 -0.000009745 0.000009420 -0.000043336 33 1 0.000008592 0.000011294 -0.000013405 34 1 0.000075247 0.000060567 0.000035119 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452852 RMS 0.001265717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003749714 RMS 0.000450764 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= -1.70D-04 DEPred=-1.70D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1325D-01 Trust test= 1.00D+00 RLast= 1.71D-01 DXMaxT set to 5.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00095 0.00162 0.00197 0.00251 Eigenvalues --- 0.00284 0.01098 0.01444 0.01914 0.01969 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02173 0.02470 0.02905 0.03032 0.03281 Eigenvalues --- 0.03897 0.04107 0.04311 0.04807 0.05272 Eigenvalues --- 0.05423 0.05478 0.05643 0.05647 0.05853 Eigenvalues --- 0.07130 0.07209 0.08991 0.11830 0.12650 Eigenvalues --- 0.13619 0.13938 0.15140 0.15430 0.15877 Eigenvalues --- 0.15965 0.15994 0.15997 0.16000 0.16002 Eigenvalues --- 0.16005 0.16016 0.16052 0.16104 0.16198 Eigenvalues --- 0.16244 0.16369 0.16580 0.16927 0.17381 Eigenvalues --- 0.18648 0.19689 0.19831 0.19985 0.20403 Eigenvalues --- 0.21861 0.22022 0.22061 0.23471 0.26769 Eigenvalues --- 0.28812 0.31975 0.32621 0.33812 0.33859 Eigenvalues --- 0.33892 0.34024 0.34077 0.34093 0.34097 Eigenvalues --- 0.34105 0.34169 0.34248 0.34473 0.34588 Eigenvalues --- 0.34664 0.34744 0.34986 0.35093 0.35097 Eigenvalues --- 0.35125 0.35138 0.35154 0.41341 0.41406 Eigenvalues --- 0.44663 0.45535 0.46256 0.46338 0.59341 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.35710325D-06 EMin= 8.57864942D-04 Quartic linear search produced a step of 0.03699. Iteration 1 RMS(Cart)= 0.00420937 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53224 0.00007 0.00000 -0.00003 -0.00003 2.53221 R2 2.84149 0.00002 0.00001 0.00004 0.00005 2.84154 R3 2.06173 0.00000 0.00000 0.00002 0.00002 2.06175 R4 2.87880 -0.00008 0.00009 -0.00048 -0.00040 2.87841 R5 2.06278 -0.00001 0.00000 -0.00001 -0.00001 2.06277 R6 2.08492 -0.00001 0.00003 -0.00003 0.00000 2.08492 R7 2.92013 0.00000 -0.00002 0.00006 0.00005 2.92017 R8 3.62605 0.00002 0.00003 0.00003 0.00006 3.62611 R9 2.06974 -0.00002 -0.00003 0.00001 -0.00002 2.06973 R10 2.07150 0.00000 0.00000 0.00003 0.00003 2.07153 R11 2.07174 0.00001 0.00000 0.00003 0.00002 2.07177 R12 3.58143 -0.00001 0.00000 -0.00010 -0.00010 3.58134 R13 3.58260 0.00000 0.00002 0.00003 0.00005 3.58266 R14 3.58257 0.00000 0.00000 -0.00003 -0.00003 3.58254 R15 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R16 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R17 2.07126 0.00000 0.00000 -0.00002 -0.00002 2.07125 R18 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R21 2.66193 0.00000 0.00000 0.00001 0.00001 2.66195 R22 2.65805 -0.00001 0.00000 -0.00003 -0.00003 2.65802 R23 2.63632 0.00000 0.00000 -0.00001 -0.00001 2.63630 R24 2.05772 0.00000 0.00000 0.00002 0.00002 2.05774 R25 2.63917 0.00000 0.00000 0.00001 0.00001 2.63917 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63623 0.00000 0.00000 -0.00001 -0.00001 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63980 0.00000 0.00000 0.00002 0.00002 2.63982 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05523 -0.00001 0.00000 -0.00002 -0.00002 2.05521 R32 2.07710 0.00000 0.00000 0.00007 0.00007 2.07717 R33 2.07505 0.00000 -0.00001 -0.00007 -0.00008 2.07496 R34 2.06652 -0.00003 -0.00001 0.00002 0.00002 2.06654 A1 2.22240 0.00019 0.00006 0.00063 0.00069 2.22310 A2 2.05113 -0.00009 -0.00006 -0.00030 -0.00036 2.05077 A3 2.00870 -0.00010 -0.00002 -0.00029 -0.00030 2.00839 A4 2.21701 0.00028 0.00020 0.00067 0.00086 2.21786 A5 2.01928 0.00013 0.00001 0.00012 0.00012 2.01941 A6 2.04211 -0.00024 -0.00004 -0.00066 -0.00072 2.04139 A7 1.89617 0.00003 0.00006 -0.00012 -0.00007 1.89609 A8 1.97147 -0.00033 -0.00007 0.00036 0.00029 1.97176 A9 1.94119 0.00042 0.00034 -0.00038 -0.00004 1.94114 A10 1.90658 -0.00125 -0.00095 0.00025 -0.00069 1.90589 A11 1.79441 0.00133 0.00094 0.00019 0.00113 1.79554 A12 1.94483 -0.00010 -0.00025 -0.00030 -0.00055 1.94429 A13 1.95483 0.00004 0.00020 0.00002 0.00021 1.95505 A14 1.94021 -0.00001 -0.00006 -0.00003 -0.00009 1.94012 A15 1.93381 0.00000 -0.00006 0.00010 0.00004 1.93385 A16 1.88175 -0.00001 -0.00007 -0.00007 -0.00014 1.88161 A17 1.86806 -0.00001 -0.00001 0.00001 0.00000 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0.00002 0.00003 1.87535 A37 2.10375 -0.00001 0.00000 -0.00008 -0.00007 2.10367 A38 2.13368 0.00001 0.00000 0.00007 0.00007 2.13374 A39 2.04576 0.00000 0.00000 0.00001 0.00001 2.04577 A40 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A41 2.09189 0.00000 0.00000 0.00001 0.00001 2.09190 A42 2.06840 0.00000 0.00000 0.00000 -0.00001 2.06839 A43 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09570 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09749 0.00000 0.00000 -0.00001 -0.00001 2.09748 A48 2.09825 0.00000 0.00000 0.00001 0.00001 2.09826 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12144 0.00000 0.00000 -0.00001 -0.00001 2.12143 A53 2.09099 0.00000 0.00000 -0.00004 -0.00004 2.09095 A54 2.07076 0.00000 0.00000 0.00005 0.00005 2.07080 A55 1.94433 0.00001 0.00011 0.00013 0.00023 1.94457 A56 1.92922 -0.00002 -0.00009 -0.00018 -0.00027 1.92895 A57 1.96233 0.00003 -0.00002 0.00012 0.00009 1.96242 A58 1.85815 0.00000 0.00001 0.00002 0.00004 1.85819 A59 1.88307 0.00000 0.00002 -0.00018 -0.00016 1.88291 A60 1.88245 -0.00001 -0.00003 0.00008 0.00005 1.88251 D1 -0.12583 0.00092 0.00024 0.00167 0.00191 -0.12391 D2 3.12465 -0.00098 -0.00134 0.00027 -0.00107 3.12358 D3 3.06527 0.00093 0.00058 0.00060 0.00118 3.06644 D4 0.03256 -0.00097 -0.00100 -0.00080 -0.00180 0.03075 D5 1.97988 -0.00001 -0.00111 -0.01050 -0.01161 1.96826 D6 -2.24108 -0.00002 -0.00108 -0.01051 -0.01159 -2.25267 D7 -0.13636 -0.00003 -0.00120 -0.01045 -0.01165 -0.14801 D8 -1.21019 -0.00002 -0.00144 -0.00945 -0.01089 -1.22108 D9 0.85204 -0.00003 -0.00141 -0.00946 -0.01087 0.84117 D10 2.95675 -0.00004 -0.00153 -0.00940 -0.01093 2.94583 D11 1.04719 -0.00375 0.00000 0.00000 0.00000 1.04720 D12 -1.07112 -0.00198 0.00121 -0.00047 0.00074 -1.07038 D13 3.01001 -0.00192 0.00133 -0.00004 0.00129 3.01130 D14 -2.20452 -0.00180 0.00160 0.00146 0.00306 -2.20146 D15 1.96035 -0.00003 0.00282 0.00099 0.00380 1.96415 D16 -0.24170 0.00002 0.00293 0.00142 0.00435 -0.23736 D17 1.03733 -0.00042 -0.00024 0.00087 0.00063 1.03796 D18 -3.13948 -0.00042 -0.00023 0.00076 0.00054 -3.13895 D19 -1.04722 -0.00043 -0.00031 0.00078 0.00046 -1.04675 D20 -1.07509 0.00063 0.00042 0.00060 0.00102 -1.07406 D21 1.03129 0.00064 0.00043 0.00050 0.00093 1.03222 D22 3.12355 0.00063 0.00034 0.00051 0.00086 3.12441 D23 -3.04576 -0.00020 -0.00003 0.00039 0.00036 -3.04541 D24 -0.93938 -0.00020 -0.00003 0.00029 0.00026 -0.93912 D25 1.15288 -0.00021 -0.00011 0.00030 0.00019 1.15307 D26 1.13829 -0.00037 -0.00021 0.00331 0.00309 1.14138 D27 -0.96395 -0.00038 -0.00021 0.00323 0.00302 -0.96094 D28 -3.03848 -0.00037 -0.00018 0.00336 0.00318 -3.03530 D29 -3.11853 0.00057 0.00050 0.00310 0.00360 -3.11493 D30 1.06242 0.00057 0.00049 0.00303 0.00353 1.06594 D31 -1.01211 0.00058 0.00053 0.00315 0.00369 -1.00842 D32 -1.07841 -0.00018 -0.00019 0.00337 0.00318 -1.07523 D33 3.10254 -0.00019 -0.00019 0.00329 0.00310 3.10564 D34 1.02801 -0.00018 -0.00015 0.00341 0.00326 1.03127 D35 -3.13353 0.00000 0.00015 0.00321 0.00336 -3.13017 D36 -1.05193 0.00000 0.00016 0.00320 0.00336 -1.04856 D37 1.04132 0.00000 0.00014 0.00309 0.00322 1.04455 D38 -1.03434 0.00000 0.00018 0.00344 0.00362 -1.03072 D39 1.04726 0.00001 0.00019 0.00343 0.00362 1.05088 D40 3.14051 0.00000 0.00017 0.00331 0.00348 -3.13920 D41 1.05371 0.00000 0.00012 0.00334 0.00346 1.05717 D42 3.13531 0.00000 0.00013 0.00333 0.00346 3.13877 D43 -1.05463 0.00000 0.00011 0.00321 0.00332 -1.05130 D44 3.12146 0.00000 0.00007 0.00179 0.00186 3.12332 D45 -1.07212 0.00000 0.00004 0.00172 0.00176 -1.07036 D46 1.02468 0.00000 0.00009 0.00180 0.00189 1.02657 D47 1.00527 0.00000 0.00004 0.00174 0.00178 1.00705 D48 3.09488 0.00000 0.00001 0.00167 0.00168 3.09655 D49 -1.09151 0.00000 0.00006 0.00174 0.00180 -1.08971 D50 -1.09041 0.00000 0.00006 0.00167 0.00172 -1.08868 D51 0.99920 0.00000 0.00003 0.00159 0.00162 1.00082 D52 3.09600 0.00000 0.00008 0.00167 0.00175 3.09775 D53 1.06679 0.00000 -0.00018 -0.00323 -0.00342 1.06337 D54 -2.07461 -0.00001 -0.00022 -0.00371 -0.00393 -2.07854 D55 -3.09993 0.00000 -0.00014 -0.00331 -0.00345 -3.10338 D56 0.04185 0.00000 -0.00018 -0.00378 -0.00396 0.03789 D57 -1.00826 0.00000 -0.00018 -0.00334 -0.00353 -1.01178 D58 2.13352 0.00000 -0.00022 -0.00382 -0.00404 2.12949 D59 -3.14061 0.00000 -0.00004 -0.00033 -0.00036 -3.14098 D60 0.00226 0.00000 -0.00004 -0.00052 -0.00056 0.00170 D61 0.00080 0.00000 0.00000 0.00012 0.00012 0.00092 D62 -3.13951 0.00000 0.00000 -0.00007 -0.00007 -3.13958 D63 -3.14132 0.00000 0.00004 0.00036 0.00040 -3.14093 D64 -0.00095 0.00000 0.00003 0.00053 0.00056 -0.00039 D65 0.00045 0.00000 0.00000 -0.00010 -0.00010 0.00035 D66 3.14083 0.00000 0.00000 0.00007 0.00007 3.14089 D67 -0.00119 0.00000 0.00000 -0.00011 -0.00010 -0.00129 D68 -3.14141 0.00000 0.00000 -0.00015 -0.00015 -3.14156 D69 3.13914 0.00000 0.00000 0.00008 0.00009 3.13923 D70 -0.00109 0.00000 0.00000 0.00004 0.00005 -0.00104 D71 0.00031 0.00000 0.00000 0.00006 0.00006 0.00037 D72 -3.14080 0.00000 0.00000 0.00002 0.00002 -3.14078 D73 3.14053 0.00000 0.00000 0.00010 0.00010 3.14063 D74 -0.00058 0.00000 0.00000 0.00006 0.00006 -0.00052 D75 0.00092 0.00000 0.00000 -0.00004 -0.00004 0.00088 D76 -3.14120 0.00000 0.00000 -0.00008 -0.00008 -3.14128 D77 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D78 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D79 -0.00131 0.00000 0.00000 0.00006 0.00006 -0.00125 D80 3.14148 0.00000 0.00000 -0.00011 -0.00010 3.14138 D81 3.14080 0.00000 0.00000 0.00010 0.00010 3.14090 D82 0.00041 0.00000 0.00000 -0.00006 -0.00006 0.00035 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015182 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-1.364296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065214 -0.018895 -0.151185 2 6 0 0.189702 0.639539 1.009217 3 6 0 1.293434 0.473059 2.045634 4 1 0 2.261066 0.709762 1.571381 5 6 0 1.353558 -0.952490 2.639027 6 1 0 1.528513 -1.710916 1.868470 7 1 0 2.154959 -1.038358 3.382030 8 1 0 0.409032 -1.208681 3.133170 9 14 0 1.157093 1.800293 3.424718 10 6 0 -0.434149 1.564487 4.426705 11 1 0 -0.527651 2.325370 5.210636 12 1 0 -1.316384 1.651473 3.781351 13 1 0 -0.478314 0.581303 4.909134 14 6 0 1.152224 3.522117 2.631255 15 1 0 1.056441 4.303593 3.394250 16 1 0 2.079986 3.713448 2.078935 17 1 0 0.320283 3.637960 1.926639 18 6 0 2.662721 1.649569 4.566830 19 6 0 3.964972 1.833258 4.062180 20 6 0 5.088983 1.726968 4.881648 21 6 0 4.937551 1.433255 6.238581 22 6 0 3.659051 1.247529 6.764939 23 6 0 2.539349 1.354404 5.936530 24 1 0 1.553413 1.205077 6.370629 25 1 0 3.532334 1.018856 7.820361 26 1 0 5.810926 1.350355 6.880522 27 1 0 6.081821 1.874097 4.463492 28 1 0 4.110204 2.065318 3.008246 29 6 0 1.053540 -0.965638 -0.774027 30 1 0 0.666464 -1.994231 -0.793678 31 1 0 1.248679 -0.686527 -1.817902 32 1 0 2.010765 -0.977110 -0.245374 33 1 0 -0.829358 0.172654 -0.745663 34 1 0 -0.641835 1.295746 1.272779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339987 0.000000 3 C 2.564480 1.523187 0.000000 4 H 2.884431 2.147442 1.103294 0.000000 5 C 3.211964 2.558397 1.545290 2.174056 0.000000 6 H 3.013833 2.838198 2.203724 2.546484 1.095252 7 H 4.229651 3.508249 2.193755 2.519054 1.096207 8 H 3.510099 2.824040 2.189327 3.090249 1.096331 9 Si 4.157971 2.849182 1.918856 2.417203 2.869446 10 C 4.869655 3.594989 3.137715 4.018409 3.567473 11 H 5.881853 4.583508 4.094465 4.861205 4.571268 12 H 4.490410 3.313161 3.348510 4.309169 3.900528 13 H 5.124694 3.957144 3.369041 4.319873 3.295704 14 C 4.632746 3.444810 3.107997 3.203468 4.479141 15 H 5.677723 4.457007 4.067914 4.205900 5.318369 16 H 4.791986 3.763826 3.334651 3.051644 4.755248 17 H 4.213668 3.138351 3.313273 3.530890 4.758926 18 C 5.638305 4.448887 3.100895 3.165009 3.492999 19 C 6.032498 4.999821 3.612992 3.220189 4.074953 20 C 7.322275 6.338863 4.901169 4.470984 5.114904 21 C 8.165630 7.107623 5.637585 5.428607 5.611914 22 C 7.896345 6.747916 5.335521 5.405238 5.213303 23 C 6.713238 5.505478 4.179491 4.421259 4.195401 24 H 6.800508 5.560961 4.394203 4.876361 4.315078 25 H 8.754621 7.596628 6.217559 6.384467 5.956467 26 H 9.183298 8.159390 6.674843 6.418633 6.569742 27 H 7.815256 6.940693 5.544150 4.931344 5.802994 28 H 5.539666 4.625937 3.375812 2.705813 4.103972 29 C 1.503677 2.550052 3.174569 3.125063 3.426240 30 H 2.162464 3.227146 3.813438 3.930374 3.652504 31 H 2.150411 3.297344 4.034049 3.802865 4.466088 32 H 2.170764 2.739309 2.804687 2.491743 2.958427 33 H 1.091033 2.082322 3.519634 3.899730 4.181769 34 H 2.062976 1.091571 2.240398 2.976470 3.301937 6 7 8 9 10 6 H 0.000000 7 H 1.770771 0.000000 8 H 1.762085 1.771779 0.000000 9 Si 3.858555 3.009235 3.114245 0.000000 10 C 4.596180 3.817018 3.174058 1.895161 0.000000 11 H 5.629342 4.674918 4.205087 2.510692 1.096464 12 H 4.801897 4.409634 3.402600 2.503482 1.096534 13 H 4.304330 3.448112 2.673102 2.522694 1.096056 14 C 5.301705 4.729384 4.815050 1.895860 3.093952 15 H 6.222956 5.453745 5.556300 2.505508 3.284894 16 H 5.456386 4.927813 5.303853 2.514563 4.055976 17 H 5.483947 5.229928 4.995350 2.514261 3.334485 18 C 4.456505 2.981028 3.912044 1.895799 3.101206 19 C 4.828029 3.461926 4.770866 2.879519 4.422373 20 C 5.794414 4.301672 5.794580 4.193779 5.544219 21 C 6.372223 4.691650 6.093512 4.726987 5.670562 22 C 6.104670 4.351051 5.457594 4.209800 4.724625 23 C 5.192984 3.521155 4.355052 2.901491 3.341466 24 H 5.364054 3.785047 4.197258 3.031460 2.803288 25 H 6.847770 5.082133 6.056954 5.057084 5.248581 26 H 7.268501 5.595668 7.054911 5.814051 6.713273 27 H 6.349730 5.007215 6.591951 5.033632 6.523426 28 H 4.714251 3.687208 4.943010 2.994086 4.786857 29 C 2.786365 4.300142 3.967449 5.028972 5.971797 30 H 2.812549 4.534958 4.012917 5.695085 6.413129 31 H 3.836277 5.290030 5.048838 5.803251 6.847925 32 H 2.288968 3.630785 3.746162 4.681056 5.853685 33 H 3.992629 5.235507 4.299656 4.897680 5.370919 34 H 3.755699 4.209398 3.292041 2.849833 3.172160 11 12 13 14 15 11 H 0.000000 12 H 1.766095 0.000000 13 H 1.770624 1.766216 0.000000 14 C 3.302634 3.303945 4.061499 0.000000 15 H 3.118008 3.579649 4.301836 1.096376 0.000000 16 H 4.305123 4.322649 4.936118 1.096544 1.768041 17 H 3.636828 3.172501 4.344673 1.096370 1.771688 18 C 3.324104 4.055892 3.335336 3.087797 3.316463 19 C 4.663130 5.291940 4.693348 3.579294 3.874047 20 C 5.657994 6.499621 5.684022 4.876977 5.011262 21 C 5.632137 6.722894 5.641351 5.630706 5.602863 22 C 4.594134 5.815490 4.583193 5.342778 5.241627 23 C 3.297906 4.427157 3.280170 4.189026 4.166524 24 H 2.632768 3.890934 2.579337 4.417301 4.325115 25 H 5.000112 6.342229 4.975137 6.233624 6.042351 26 H 6.626970 7.777794 6.635688 6.669057 6.594000 27 H 6.666858 7.432921 6.701141 5.511261 5.683325 28 H 5.140802 5.496982 5.183645 3.318740 3.805830 29 C 7.010499 5.763444 6.085879 5.634327 6.718582 30 H 7.492440 6.176871 6.361286 6.511239 7.573204 31 H 7.850300 6.587672 7.059951 6.125111 7.218364 32 H 6.864253 5.847553 5.932378 5.408801 6.484089 33 H 6.340560 4.787270 5.680401 5.152586 6.144898 34 H 4.071840 2.621925 3.709480 3.165570 4.053631 16 17 18 19 20 16 H 0.000000 17 H 1.767893 0.000000 18 C 3.284631 4.051089 0.000000 19 C 3.319872 4.593608 1.408641 0.000000 20 C 4.566768 5.926590 2.447825 1.395072 0.000000 21 C 5.537835 6.691242 2.831323 2.417154 1.396591 22 C 5.525653 6.345918 2.446629 2.782368 2.412747 23 C 4.545013 5.120362 1.406564 2.403100 2.784280 24 H 4.998785 5.214267 2.163753 3.396934 3.871651 25 H 6.506468 7.205063 3.426294 3.869671 3.400090 26 H 6.523754 7.740882 3.918404 3.403497 2.158364 27 H 5.008394 6.537748 3.428022 2.154941 1.087304 28 H 2.775200 4.243415 2.167311 1.088908 2.140590 29 C 5.575557 5.387428 6.160643 6.300726 7.451281 30 H 6.544276 6.264307 6.782136 7.007794 8.100329 31 H 5.936008 5.795230 6.944182 6.950030 8.090542 32 H 5.235316 5.373475 5.521032 5.502009 6.563065 33 H 5.383294 4.524512 6.526750 6.989889 8.313199 34 H 3.728737 2.615181 4.679322 5.412240 6.786174 21 22 23 24 25 21 C 0.000000 22 C 1.395030 0.000000 23 C 2.418434 1.396931 0.000000 24 H 3.394390 2.142660 1.087570 0.000000 25 H 2.156012 1.087320 2.155790 2.460188 0.000000 26 H 1.087081 2.157429 3.405049 4.290397 2.487001 27 H 2.157461 3.399862 3.871567 4.958955 4.301151 28 H 3.393976 3.871054 3.398210 4.310779 4.958374 29 C 8.367610 8.277850 7.254088 7.483849 9.162213 30 H 8.913053 8.751987 7.747048 7.896173 9.565227 31 H 9.110882 9.122259 8.121726 8.409701 10.050847 32 H 7.511165 7.537264 6.628068 6.981590 8.447196 33 H 9.144726 8.815344 7.576042 7.575296 9.649724 34 H 7.470451 6.975941 5.645701 5.551163 7.769889 26 27 28 29 30 26 H 0.000000 27 H 2.487916 0.000000 28 H 4.289306 2.457963 0.000000 29 C 9.305303 7.796109 5.730225 0.000000 30 H 9.825737 8.481031 6.541706 1.099189 0.000000 31 H 10.031230 8.328984 6.249215 1.098024 1.760141 32 H 8.404565 6.846627 4.924434 1.093565 1.772658 33 H 10.180326 8.820124 6.486392 2.200413 2.633473 34 H 8.549145 7.464763 5.117222 3.489638 4.099492 31 32 33 34 31 H 0.000000 32 H 1.771456 0.000000 33 H 2.491209 3.104600 0.000000 34 H 4.129861 3.808798 2.317457 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0287428 0.3270870 0.2996440 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.4028856487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000789 0.000482 -0.000337 Rot= 1.000000 -0.000063 0.000017 -0.000063 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) = -796.935002727 A.U. after 8 cycles NFock= 8 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 0.002463413 0.003264900 -0.002130977 2 6 -0.003696549 -0.006040294 0.002971729 3 6 0.000725951 0.007293839 0.000420890 4 1 0.000491178 -0.004524429 -0.001253181 5 6 -0.000012086 -0.000010083 0.000008282 6 1 0.000003231 0.000001161 -0.000005118 7 1 -0.000009253 0.000000015 0.000001116 8 1 -0.000001072 -0.000000050 0.000001051 9 14 -0.000000054 0.000026163 -0.000006386 10 6 -0.000002372 -0.000003220 -0.000013571 11 1 0.000002004 0.000008347 -0.000003355 12 1 -0.000001661 0.000007757 -0.000001276 13 1 0.000001327 0.000006954 0.000001178 14 6 0.000002275 0.000001175 -0.000006193 15 1 0.000006299 0.000000901 -0.000007795 16 1 0.000007127 -0.000006108 -0.000002554 17 1 0.000008120 0.000005446 -0.000002946 18 6 -0.000000381 0.000011017 0.000007013 19 6 0.000002366 -0.000009387 -0.000006351 20 6 -0.000001678 0.000000971 -0.000001107 21 6 -0.000001049 0.000000169 0.000002107 22 6 -0.000002505 0.000004593 0.000001516 23 6 0.000006105 -0.000001031 -0.000003791 24 1 -0.000004575 0.000006251 0.000003172 25 1 -0.000002706 0.000007184 0.000001632 26 1 -0.000001490 -0.000000998 0.000001524 27 1 0.000001252 -0.000004627 0.000001501 28 1 0.000000190 -0.000005189 0.000001013 29 6 -0.000015393 -0.000015522 -0.000030494 30 1 0.000004724 -0.000001588 0.000014139 31 1 0.000008414 -0.000017390 0.000010875 32 1 0.000008002 -0.000007841 0.000021891 33 1 0.000002636 0.000003824 0.000007442 34 1 0.000008211 -0.000002912 -0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293839 RMS 0.001238443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679195 RMS 0.000441210 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= -1.37D-06 DEPred=-1.36D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 8.6318D-01 1.0133D-01 Trust test= 1.01D+00 RLast= 3.38D-02 DXMaxT set to 5.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00095 0.00162 0.00186 0.00250 Eigenvalues --- 0.00287 0.01071 0.01445 0.01921 0.01971 Eigenvalues --- 0.02074 0.02113 0.02141 0.02144 0.02155 Eigenvalues --- 0.02173 0.02470 0.02908 0.03035 0.03286 Eigenvalues --- 0.03897 0.04110 0.04341 0.04807 0.05272 Eigenvalues --- 0.05423 0.05481 0.05646 0.05648 0.05853 Eigenvalues --- 0.07131 0.07226 0.08990 0.11823 0.12673 Eigenvalues --- 0.13630 0.13968 0.15128 0.15390 0.15867 Eigenvalues --- 0.15965 0.15994 0.15997 0.16000 0.16002 Eigenvalues --- 0.16006 0.16017 0.16045 0.16104 0.16202 Eigenvalues --- 0.16277 0.16420 0.16605 0.17016 0.17394 Eigenvalues --- 0.18637 0.19689 0.19830 0.19985 0.20404 Eigenvalues --- 0.21865 0.22022 0.22063 0.23471 0.27982 Eigenvalues --- 0.29055 0.31931 0.32621 0.33815 0.33862 Eigenvalues --- 0.33896 0.34035 0.34077 0.34094 0.34097 Eigenvalues --- 0.34105 0.34171 0.34271 0.34473 0.34582 Eigenvalues --- 0.34683 0.34774 0.34988 0.35093 0.35124 Eigenvalues --- 0.35127 0.35153 0.35319 0.41342 0.41407 Eigenvalues --- 0.44665 0.45535 0.46256 0.46338 0.59339 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10177487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00540 -0.00540 Iteration 1 RMS(Cart)= 0.00081303 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53221 0.00001 0.00000 0.00003 0.00003 2.53223 R2 2.84154 0.00002 0.00000 0.00006 0.00006 2.84159 R3 2.06175 0.00000 0.00000 -0.00001 -0.00001 2.06174 R4 2.87841 0.00000 0.00000 -0.00001 -0.00001 2.87839 R5 2.06277 -0.00001 0.00000 -0.00002 -0.00002 2.06275 R6 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 R7 2.92017 0.00000 0.00000 0.00005 0.00005 2.92022 R8 3.62611 0.00001 0.00000 0.00004 0.00004 3.62615 R9 2.06973 0.00001 0.00000 0.00001 0.00001 2.06974 R10 2.07153 -0.00001 0.00000 -0.00001 -0.00001 2.07152 R11 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07175 R12 3.58134 0.00000 0.00000 -0.00001 -0.00002 3.58132 R13 3.58266 0.00000 0.00000 0.00001 0.00001 3.58266 R14 3.58254 0.00000 0.00000 0.00001 0.00001 3.58255 R15 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R16 2.07215 0.00000 0.00000 0.00001 0.00001 2.07216 R17 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R18 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R21 2.66195 0.00000 0.00000 0.00000 0.00000 2.66195 R22 2.65802 0.00000 0.00000 0.00000 0.00000 2.65802 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63917 0.00000 0.00000 0.00001 0.00001 2.63918 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05521 0.00000 0.00000 0.00001 0.00001 2.05522 R32 2.07717 -0.00001 0.00000 -0.00001 -0.00001 2.07715 R33 2.07496 -0.00001 0.00000 -0.00003 -0.00003 2.07493 R34 2.06654 0.00002 0.00000 0.00004 0.00004 2.06657 A1 2.22310 -0.00003 0.00000 -0.00010 -0.00009 2.22300 A2 2.05077 0.00001 0.00000 -0.00001 -0.00001 2.05076 A3 2.00839 0.00003 0.00000 0.00012 0.00011 2.00851 A4 2.21786 0.00003 0.00000 0.00000 0.00000 2.21787 A5 2.01941 0.00016 0.00000 0.00004 0.00004 2.01944 A6 2.04139 -0.00003 0.00000 0.00000 0.00000 2.04139 A7 1.89609 0.00005 0.00000 0.00000 -0.00001 1.89609 A8 1.97176 -0.00041 0.00000 -0.00008 -0.00008 1.97168 A9 1.94114 0.00047 0.00000 0.00000 0.00000 1.94114 A10 1.90589 -0.00122 0.00000 -0.00011 -0.00011 1.90578 A11 1.79554 0.00127 0.00001 0.00016 0.00017 1.79571 A12 1.94429 -0.00004 0.00000 0.00004 0.00004 1.94432 A13 1.95505 -0.00002 0.00000 -0.00008 -0.00008 1.95497 A14 1.94012 0.00000 0.00000 0.00002 0.00002 1.94013 A15 1.93385 0.00001 0.00000 0.00005 0.00005 1.93390 A16 1.88161 0.00000 0.00000 -0.00002 -0.00002 1.88159 A17 1.86806 0.00000 0.00000 0.00003 0.00003 1.86809 A18 1.88182 0.00000 0.00000 0.00001 0.00001 1.88183 A19 1.93219 -0.00001 0.00000 -0.00013 -0.00013 1.93206 A20 1.90453 0.00001 0.00000 0.00014 0.00014 1.90467 A21 1.89817 0.00000 0.00000 -0.00003 -0.00003 1.89814 A22 1.90935 0.00001 0.00000 0.00006 0.00006 1.90941 A23 1.91603 0.00000 0.00000 0.00006 0.00006 1.91610 A24 1.90327 -0.00001 0.00000 -0.00010 -0.00010 1.90317 A25 1.94256 0.00000 0.00000 0.00003 0.00003 1.94260 A26 1.93318 0.00001 0.00000 -0.00001 -0.00001 1.93317 A27 1.95860 0.00000 0.00000 -0.00003 -0.00003 1.95857 A28 1.87248 0.00000 0.00000 -0.00001 -0.00001 1.87246 A29 1.88006 0.00000 0.00000 0.00000 0.00000 1.88005 A30 1.87317 0.00000 0.00000 0.00002 0.00002 1.87319 A31 1.93512 0.00000 0.00000 -0.00007 -0.00007 1.93504 A32 1.94669 -0.00001 0.00000 -0.00007 -0.00007 1.94662 A33 1.94646 0.00001 0.00000 0.00014 0.00014 1.94659 A34 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A35 1.88142 0.00000 0.00000 -0.00002 -0.00002 1.88140 A36 1.87535 0.00000 0.00000 0.00003 0.00003 1.87538 A37 2.10367 -0.00001 0.00000 -0.00006 -0.00006 2.10361 A38 2.13374 0.00001 0.00000 0.00006 0.00006 2.13380 A39 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 A40 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A41 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A42 2.06839 0.00000 0.00000 0.00001 0.00001 2.06840 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A44 2.09380 0.00000 0.00000 0.00001 0.00001 2.09381 A45 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A53 2.09095 0.00000 0.00000 0.00001 0.00001 2.09096 A54 2.07080 0.00000 0.00000 -0.00001 -0.00001 2.07080 A55 1.94457 0.00000 0.00000 0.00000 0.00000 1.94457 A56 1.92895 0.00002 0.00000 0.00017 0.00017 1.92913 A57 1.96242 -0.00002 0.00000 -0.00013 -0.00013 1.96229 A58 1.85819 0.00000 0.00000 0.00005 0.00005 1.85825 A59 1.88291 0.00000 0.00000 -0.00009 -0.00009 1.88281 A60 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 D1 -0.12391 0.00094 0.00001 0.00060 0.00061 -0.12330 D2 3.12358 -0.00091 -0.00001 0.00019 0.00019 3.12377 D3 3.06644 0.00093 0.00001 0.00029 0.00029 3.06674 D4 0.03075 -0.00092 -0.00001 -0.00013 -0.00013 0.03062 D5 1.96826 -0.00001 -0.00006 -0.00100 -0.00106 1.96720 D6 -2.25267 0.00000 -0.00006 -0.00082 -0.00088 -2.25355 D7 -0.14801 0.00000 -0.00006 -0.00079 -0.00085 -0.14886 D8 -1.22108 -0.00001 -0.00006 -0.00069 -0.00075 -1.22184 D9 0.84117 0.00001 -0.00006 -0.00051 -0.00057 0.84060 D10 2.94583 0.00001 -0.00006 -0.00048 -0.00054 2.94529 D11 1.04720 -0.00368 0.00000 0.00000 0.00000 1.04719 D12 -1.07038 -0.00190 0.00000 0.00019 0.00019 -1.07019 D13 3.01130 -0.00189 0.00001 0.00019 0.00020 3.01150 D14 -2.20146 -0.00180 0.00002 0.00041 0.00043 -2.20103 D15 1.96415 -0.00001 0.00002 0.00060 0.00062 1.96477 D16 -0.23736 -0.00001 0.00002 0.00061 0.00063 -0.23672 D17 1.03796 -0.00044 0.00000 0.00074 0.00074 1.03870 D18 -3.13895 -0.00045 0.00000 0.00067 0.00067 -3.13827 D19 -1.04675 -0.00044 0.00000 0.00073 0.00073 -1.04602 D20 -1.07406 0.00063 0.00001 0.00087 0.00088 -1.07319 D21 1.03222 0.00063 0.00001 0.00080 0.00081 1.03302 D22 3.12441 0.00063 0.00000 0.00086 0.00086 3.12527 D23 -3.04541 -0.00018 0.00000 0.00071 0.00072 -3.04469 D24 -0.93912 -0.00018 0.00000 0.00064 0.00064 -0.93848 D25 1.15307 -0.00018 0.00000 0.00070 0.00070 1.15377 D26 1.14138 -0.00039 0.00002 -0.00017 -0.00015 1.14123 D27 -0.96094 -0.00039 0.00002 -0.00025 -0.00023 -0.96117 D28 -3.03530 -0.00039 0.00002 -0.00019 -0.00017 -3.03548 D29 -3.11493 0.00056 0.00002 -0.00008 -0.00006 -3.11499 D30 1.06594 0.00056 0.00002 -0.00016 -0.00014 1.06580 D31 -1.00842 0.00056 0.00002 -0.00011 -0.00009 -1.00851 D32 -1.07523 -0.00017 0.00002 -0.00009 -0.00008 -1.07531 D33 3.10564 -0.00018 0.00002 -0.00017 -0.00016 3.10548 D34 1.03127 -0.00017 0.00002 -0.00012 -0.00010 1.03117 D35 -3.13017 0.00000 0.00002 0.00022 0.00024 -3.12993 D36 -1.04856 0.00000 0.00002 0.00022 0.00024 -1.04832 D37 1.04455 0.00000 0.00002 0.00022 0.00024 1.04478 D38 -1.03072 0.00000 0.00002 0.00035 0.00037 -1.03036 D39 1.05088 0.00000 0.00002 0.00035 0.00037 1.05125 D40 -3.13920 0.00001 0.00002 0.00035 0.00037 -3.13883 D41 1.05717 0.00000 0.00002 0.00030 0.00032 1.05749 D42 3.13877 0.00000 0.00002 0.00030 0.00032 3.13909 D43 -1.05130 0.00000 0.00002 0.00030 0.00032 -1.05098 D44 3.12332 0.00000 0.00001 0.00038 0.00039 3.12371 D45 -1.07036 0.00000 0.00001 0.00027 0.00028 -1.07008 D46 1.02657 0.00000 0.00001 0.00036 0.00037 1.02694 D47 1.00705 0.00001 0.00001 0.00042 0.00043 1.00748 D48 3.09655 0.00000 0.00001 0.00031 0.00032 3.09687 D49 -1.08971 0.00000 0.00001 0.00040 0.00041 -1.08930 D50 -1.08868 0.00000 0.00001 0.00037 0.00038 -1.08830 D51 1.00082 0.00000 0.00001 0.00026 0.00027 1.00109 D52 3.09775 0.00000 0.00001 0.00035 0.00036 3.09811 D53 1.06337 0.00000 -0.00002 -0.00109 -0.00111 1.06227 D54 -2.07854 0.00001 -0.00002 -0.00108 -0.00110 -2.07964 D55 -3.10338 -0.00001 -0.00002 -0.00123 -0.00125 -3.10463 D56 0.03789 -0.00001 -0.00002 -0.00123 -0.00125 0.03664 D57 -1.01178 0.00000 -0.00002 -0.00118 -0.00120 -1.01298 D58 2.12949 0.00000 -0.00002 -0.00118 -0.00120 2.12829 D59 -3.14098 0.00000 0.00000 -0.00014 -0.00014 -3.14112 D60 0.00170 0.00000 0.00000 -0.00007 -0.00007 0.00163 D61 0.00092 0.00000 0.00000 -0.00014 -0.00014 0.00078 D62 -3.13958 0.00000 0.00000 -0.00007 -0.00007 -3.13966 D63 -3.14093 0.00000 0.00000 0.00012 0.00012 -3.14081 D64 -0.00039 0.00000 0.00000 0.00008 0.00009 -0.00030 D65 0.00035 0.00000 0.00000 0.00012 0.00012 0.00047 D66 3.14089 0.00000 0.00000 0.00009 0.00009 3.14098 D67 -0.00129 0.00000 0.00000 0.00009 0.00009 -0.00120 D68 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14151 D69 3.13923 0.00000 0.00000 0.00002 0.00002 3.13925 D70 -0.00104 0.00000 0.00000 -0.00002 -0.00002 -0.00106 D71 0.00037 0.00000 0.00000 -0.00002 -0.00002 0.00035 D72 -3.14078 0.00000 0.00000 -0.00004 -0.00004 -3.14082 D73 3.14063 0.00000 0.00000 0.00003 0.00003 3.14066 D74 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D75 0.00088 0.00000 0.00000 -0.00001 -0.00001 0.00087 D76 -3.14128 0.00000 0.00000 -0.00001 -0.00001 -3.14129 D77 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14113 D78 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D79 -0.00125 0.00000 0.00000 -0.00005 -0.00005 -0.00130 D80 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D81 3.14090 0.00000 0.00000 -0.00005 -0.00005 3.14086 D82 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00034 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003649 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-4.937757D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065208 -0.018637 -0.151317 2 6 0 0.189734 0.639766 1.009114 3 6 0 1.293579 0.473374 2.045414 4 1 0 2.261134 0.710213 1.571074 5 6 0 1.354014 -0.952324 2.638483 6 1 0 1.529824 -1.710408 1.867774 7 1 0 2.155022 -1.038037 3.381916 8 1 0 0.409330 -1.209140 3.131986 9 14 0 1.157003 1.800327 3.424775 10 6 0 -0.434286 1.563887 4.426524 11 1 0 -0.528199 2.324670 5.210504 12 1 0 -1.316460 1.650602 3.781045 13 1 0 -0.478138 0.580648 4.908872 14 6 0 1.152024 3.522430 2.631910 15 1 0 1.056503 4.303592 3.395259 16 1 0 2.079717 3.713866 2.079513 17 1 0 0.319957 3.638704 1.927524 18 6 0 2.662624 1.649522 4.566897 19 6 0 3.964912 1.832172 4.061960 20 6 0 5.088956 1.725981 4.881394 21 6 0 4.937528 1.433310 6.238555 22 6 0 3.659000 1.248538 6.765177 23 6 0 2.539261 1.355332 5.936806 24 1 0 1.553300 1.206743 6.371115 25 1 0 3.532289 1.020671 7.820775 26 1 0 5.810934 1.350451 6.880461 27 1 0 6.081822 1.872336 4.463031 28 1 0 4.110136 2.063387 3.007841 29 6 0 1.053379 -0.965793 -0.773849 30 1 0 0.666377 -1.994424 -0.792577 31 1 0 1.248342 -0.687491 -1.817956 32 1 0 2.010706 -0.976856 -0.245333 33 1 0 -0.829306 0.173047 -0.745823 34 1 0 -0.641640 1.296183 1.272618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340000 0.000000 3 C 2.564488 1.523181 0.000000 4 H 2.884431 2.147431 1.103292 0.000000 5 C 3.211818 2.558347 1.545315 2.173996 0.000000 6 H 3.013953 2.838389 2.203695 2.546027 1.095259 7 H 4.229685 3.508214 2.193783 2.519283 1.096200 8 H 3.509387 2.823696 2.189381 3.090232 1.096324 9 Si 4.158013 2.849198 1.918878 2.417366 2.869521 10 C 4.869343 3.594731 3.137582 4.018413 3.567411 11 H 5.881525 4.583231 4.094382 4.861306 4.571291 12 H 4.489859 3.312705 3.348222 4.309000 3.900269 13 H 5.124439 3.956976 3.368958 4.319871 3.295671 14 C 4.633214 3.445174 3.108176 3.203757 4.479315 15 H 5.678250 4.457421 4.068029 4.206086 5.318447 16 H 4.792330 3.764025 3.334661 3.051779 4.755252 17 H 4.214571 3.139118 3.313782 3.531469 4.759440 18 C 5.638339 4.448889 3.100884 3.165193 3.492971 19 C 6.031989 4.999367 3.612313 3.219653 4.073879 20 C 7.321879 6.338516 4.900682 4.470635 5.114074 21 C 8.165667 7.107624 5.637577 5.428751 5.611893 22 C 7.896769 6.748235 5.335940 5.405786 5.214054 23 C 6.713714 5.505857 4.180012 4.421894 4.196310 24 H 6.801331 5.561640 4.395108 4.877291 4.316692 25 H 8.755287 7.597136 6.218211 6.385216 5.957662 26 H 9.183336 8.159392 6.674835 6.418767 6.569725 27 H 7.814578 6.940135 5.543395 4.930680 5.801711 28 H 5.538641 4.625058 3.374522 2.704476 4.102091 29 C 1.503707 2.550032 3.174452 3.125114 3.425576 30 H 2.162488 3.226800 3.812821 3.930033 3.651163 31 H 2.150548 3.297664 4.034263 3.803268 4.465551 32 H 2.170711 2.739168 2.804454 2.491636 2.957742 33 H 1.091025 2.082324 3.519637 3.899664 4.181731 34 H 2.063001 1.091558 2.240380 2.976328 3.302121 6 7 8 9 10 6 H 0.000000 7 H 1.770757 0.000000 8 H 1.762103 1.771774 0.000000 9 Si 3.858562 3.009018 3.114744 0.000000 10 C 4.596296 3.816508 3.174460 1.895153 0.000000 11 H 5.629490 4.674528 4.205593 2.510710 1.096465 12 H 4.801908 4.408999 3.402610 2.503471 1.096537 13 H 4.304546 3.447502 2.673624 2.522666 1.096057 14 C 5.301814 4.729310 4.815540 1.895864 3.094011 15 H 6.222977 5.453432 5.556830 2.505456 3.285109 16 H 5.456186 4.927728 5.304138 2.514511 4.055994 17 H 5.484554 5.230164 4.996029 2.514366 3.334479 18 C 4.456190 2.980740 3.912576 1.895806 3.101272 19 C 4.826384 3.460673 4.770387 2.879475 4.422423 20 C 5.792935 4.300720 5.794329 4.193748 5.544310 21 C 6.371745 4.691512 6.094086 4.726990 5.670705 22 C 6.105187 4.351647 5.458993 4.209839 4.724800 23 C 5.193721 3.521834 4.356619 2.901544 3.341620 24 H 5.365669 3.786347 4.199657 3.031553 2.803478 25 H 6.848859 5.083169 6.058850 5.057140 5.248784 26 H 7.267997 5.595568 7.055486 5.814054 6.713429 27 H 6.347606 5.005880 6.591232 5.033588 6.523506 28 H 4.711613 3.685273 4.941742 2.994000 4.786850 29 C 2.785610 4.299909 3.966051 5.028976 5.971291 30 H 2.811347 4.533997 4.010603 5.694463 6.411868 31 H 3.835387 5.289954 5.047571 5.803775 6.847880 32 H 2.287918 3.630634 3.744949 4.680945 5.853171 33 H 3.992967 5.235567 4.299077 4.897688 5.370628 34 H 3.756201 4.209399 3.292177 2.849747 3.172032 11 12 13 14 15 11 H 0.000000 12 H 1.766091 0.000000 13 H 1.770622 1.766232 0.000000 14 C 3.302563 3.304189 4.061534 0.000000 15 H 3.118096 3.580244 4.301913 1.096376 0.000000 16 H 4.305136 4.322765 4.936087 1.096543 1.768031 17 H 3.636483 3.172689 4.344778 1.096364 1.771673 18 C 3.324365 4.055944 3.335240 3.087696 3.316089 19 C 4.663663 5.291954 4.693002 3.579715 3.874436 20 C 5.658548 6.499677 5.683755 4.877175 5.011322 21 C 5.632547 6.723016 5.641324 5.630485 5.602251 22 C 4.594312 5.815660 4.583433 5.342229 5.240486 23 C 3.297944 4.427310 3.280469 4.188445 4.165365 24 H 2.632379 3.891144 2.580096 4.416456 4.323540 25 H 5.000148 6.342444 4.975573 6.232878 6.040884 26 H 6.627402 7.777931 6.635675 6.668817 6.593352 27 H 6.667510 7.432957 6.700769 5.511690 5.683747 28 H 5.141415 5.496926 5.183116 3.319723 3.807005 29 C 7.010066 5.762701 6.085256 5.634987 6.719218 30 H 7.491233 6.175425 6.359829 6.511424 7.573320 31 H 7.850379 6.587390 7.059682 6.126502 7.219787 32 H 6.863838 5.846819 5.931778 5.409200 6.484408 33 H 6.340187 4.786755 5.680231 5.152971 6.145424 34 H 4.071560 2.621680 3.709591 3.165610 4.053863 16 17 18 19 20 16 H 0.000000 17 H 1.767910 0.000000 18 C 3.284566 4.051077 0.000000 19 C 3.320366 4.594026 1.408643 0.000000 20 C 4.567027 5.926821 2.447823 1.395070 0.000000 21 C 5.537658 6.691093 2.831321 2.417155 1.396593 22 C 5.525163 6.345470 2.446628 2.782371 2.412750 23 C 4.544510 5.119906 1.406562 2.403103 2.784281 24 H 4.998063 5.213547 2.163760 3.396944 3.871658 25 H 6.505794 7.204414 3.426294 3.869675 3.400093 26 H 6.523558 7.740705 3.918402 3.403497 2.158366 27 H 5.008915 6.538191 3.428024 2.154943 1.087304 28 H 2.776414 4.244310 2.167310 1.088907 2.140591 29 C 5.576223 5.388572 6.160610 6.300055 7.450725 30 H 6.544541 6.265068 6.781394 7.006404 8.099047 31 H 5.937457 5.797109 6.944650 6.949954 8.090515 32 H 5.235699 5.374321 5.520907 5.501121 6.562338 33 H 5.383525 4.525302 6.526756 6.989421 8.312821 34 H 3.728547 2.615526 4.679240 5.411842 6.785847 21 22 23 24 25 21 C 0.000000 22 C 1.395029 0.000000 23 C 2.418434 1.396932 0.000000 24 H 3.394393 2.142663 1.087576 0.000000 25 H 2.156012 1.087321 2.155793 2.460189 0.000000 26 H 1.087081 2.157428 3.405048 4.290399 2.487000 27 H 2.157461 3.399862 3.871569 4.958962 4.301150 28 H 3.393979 3.871056 3.398210 4.310785 4.958377 29 C 8.367564 8.278251 7.254540 7.484675 9.162892 30 H 8.912290 8.751699 7.746815 7.896366 9.565253 31 H 9.111271 9.123028 8.122556 8.410827 10.051833 32 H 7.511058 7.537672 6.628522 6.982458 8.447924 33 H 9.144735 8.815707 7.576448 7.576025 9.650314 34 H 7.470372 6.976101 5.645908 5.551616 7.770196 26 27 28 29 30 26 H 0.000000 27 H 2.487913 0.000000 28 H 4.289309 2.457971 0.000000 29 C 9.305255 7.795199 5.728951 0.000000 30 H 9.824976 8.479404 6.539762 1.099183 0.000000 31 H 10.031595 8.328628 6.248641 1.098008 1.760159 32 H 8.404464 6.845478 4.922787 1.093584 1.772608 33 H 10.180337 8.819492 6.485481 2.200511 2.633854 34 H 8.549068 7.464290 5.116540 3.489649 4.099272 31 32 33 34 31 H 0.000000 32 H 1.771461 0.000000 33 H 2.491309 3.104583 0.000000 34 H 4.130210 3.808650 2.317488 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0287869 0.3271051 0.2996289 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.4052877889 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000037 0.000099 -0.000030 Rot= 1.000000 -0.000001 0.000002 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) = -796.935002780 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 0.002466544 0.003249104 -0.002110678 2 6 -0.003674637 -0.006019931 0.002936003 3 6 0.000714603 0.007267861 0.000430871 4 1 0.000490862 -0.004511372 -0.001250871 5 6 -0.000004804 -0.000005867 0.000003557 6 1 -0.000002379 0.000001236 0.000007100 7 1 -0.000004177 -0.000001476 0.000003456 8 1 -0.000004634 0.000005231 0.000003178 9 14 0.000001644 0.000009972 -0.000007711 10 6 -0.000002907 0.000002686 -0.000008507 11 1 0.000000764 0.000008320 -0.000002713 12 1 0.000000209 0.000006875 -0.000000012 13 1 0.000001706 0.000007173 0.000000060 14 6 0.000004161 -0.000001218 -0.000005590 15 1 0.000005841 0.000001662 -0.000007066 16 1 0.000006640 -0.000004583 -0.000003984 17 1 0.000005932 0.000001633 -0.000006101 18 6 -0.000000118 0.000000184 0.000002029 19 6 0.000001125 0.000001171 -0.000001554 20 6 -0.000000020 -0.000003960 0.000000487 21 6 -0.000000328 0.000000580 0.000000893 22 6 -0.000002697 0.000003353 0.000000264 23 6 0.000001478 0.000004509 -0.000001709 24 1 -0.000002785 0.000006762 0.000000755 25 1 -0.000002804 0.000006120 0.000000973 26 1 -0.000001577 0.000000310 0.000001584 27 1 0.000000960 -0.000005076 0.000001012 28 1 0.000001391 -0.000005401 0.000000206 29 6 -0.000002771 -0.000004202 -0.000007346 30 1 -0.000002029 -0.000003924 0.000008678 31 1 0.000001848 -0.000010244 0.000005938 32 1 0.000002011 -0.000006634 0.000007389 33 1 0.000000518 -0.000001228 0.000003456 34 1 0.000000428 0.000000374 -0.000004049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267861 RMS 0.001233264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003672580 RMS 0.000440369 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= -5.26D-08 DEPred=-4.94D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.64D-03 DXMaxT set to 5.13D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00080 0.00095 0.00162 0.00182 0.00247 Eigenvalues --- 0.00290 0.01108 0.01441 0.01926 0.01975 Eigenvalues --- 0.02074 0.02117 0.02141 0.02144 0.02156 Eigenvalues --- 0.02175 0.02477 0.02904 0.03054 0.03278 Eigenvalues --- 0.03892 0.04130 0.04466 0.04806 0.05286 Eigenvalues --- 0.05386 0.05492 0.05598 0.05647 0.05847 Eigenvalues --- 0.07018 0.07158 0.08980 0.11770 0.12673 Eigenvalues --- 0.13468 0.13820 0.15045 0.15303 0.15666 Eigenvalues --- 0.15964 0.15992 0.15996 0.15999 0.16002 Eigenvalues --- 0.16005 0.16013 0.16032 0.16104 0.16200 Eigenvalues --- 0.16312 0.16433 0.16512 0.17085 0.17423 Eigenvalues --- 0.18801 0.19689 0.19819 0.19988 0.20430 Eigenvalues --- 0.21830 0.22023 0.22048 0.23471 0.27415 Eigenvalues --- 0.28948 0.32139 0.32681 0.33780 0.33817 Eigenvalues --- 0.33894 0.34054 0.34071 0.34094 0.34100 Eigenvalues --- 0.34112 0.34171 0.34298 0.34465 0.34633 Eigenvalues --- 0.34669 0.34735 0.34990 0.35084 0.35123 Eigenvalues --- 0.35126 0.35153 0.35200 0.41342 0.41408 Eigenvalues --- 0.44663 0.45536 0.46258 0.46338 0.59400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.08039147D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07750 -0.07498 -0.00252 Iteration 1 RMS(Cart)= 0.00025494 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 0.00000 0.00000 -0.00001 0.00000 2.53223 R2 2.84159 0.00000 0.00000 0.00001 0.00001 2.84161 R3 2.06174 0.00000 0.00000 0.00000 0.00000 2.06173 R4 2.87839 0.00001 0.00000 0.00003 0.00003 2.87842 R5 2.06275 0.00000 0.00000 0.00000 0.00000 2.06274 R6 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 R7 2.92022 0.00000 0.00000 0.00000 0.00001 2.92023 R8 3.62615 0.00000 0.00000 -0.00001 -0.00001 3.62615 R9 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R10 2.07152 0.00000 0.00000 0.00000 0.00000 2.07151 R11 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R12 3.58132 0.00000 0.00000 0.00000 0.00000 3.58132 R13 3.58266 0.00000 0.00000 -0.00001 -0.00001 3.58265 R14 3.58255 0.00000 0.00000 0.00001 0.00001 3.58256 R15 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R16 2.07216 0.00000 0.00000 0.00000 0.00000 2.07215 R17 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R18 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R21 2.66195 0.00000 0.00000 0.00000 0.00000 2.66195 R22 2.65802 0.00000 0.00000 0.00000 0.00000 2.65801 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05773 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63918 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 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 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 0.00000 0.00000 2.05523 R32 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 R33 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R34 2.06657 0.00000 0.00000 0.00001 0.00002 2.06659 A1 2.22300 -0.00001 -0.00001 -0.00004 -0.00004 2.22296 A2 2.05076 0.00000 0.00000 0.00000 -0.00001 2.05076 A3 2.00851 0.00001 0.00001 0.00004 0.00005 2.00855 A4 2.21787 0.00005 0.00000 -0.00002 -0.00002 2.21785 A5 2.01944 0.00015 0.00000 0.00000 0.00000 2.01944 A6 2.04139 -0.00004 0.00000 0.00002 0.00002 2.04140 A7 1.89609 0.00004 0.00000 -0.00003 -0.00003 1.89605 A8 1.97168 -0.00040 -0.00001 -0.00001 -0.00001 1.97167 A9 1.94114 0.00047 0.00000 -0.00003 -0.00003 1.94111 A10 1.90578 -0.00121 -0.00001 0.00005 0.00004 1.90582 A11 1.79571 0.00127 0.00002 0.00000 0.00002 1.79573 A12 1.94432 -0.00006 0.00000 0.00002 0.00002 1.94434 A13 1.95497 0.00000 -0.00001 -0.00001 -0.00002 1.95495 A14 1.94013 0.00000 0.00000 0.00002 0.00002 1.94015 A15 1.93390 0.00000 0.00000 -0.00003 -0.00003 1.93387 A16 1.88159 0.00000 0.00000 -0.00001 -0.00001 1.88158 A17 1.86809 0.00000 0.00000 0.00003 0.00003 1.86812 A18 1.88183 0.00000 0.00000 0.00001 0.00001 1.88184 A19 1.93206 0.00000 -0.00001 -0.00004 -0.00005 1.93201 A20 1.90467 0.00000 0.00001 0.00001 0.00002 1.90469 A21 1.89814 0.00000 0.00000 0.00000 -0.00001 1.89813 A22 1.90941 0.00001 0.00000 0.00006 0.00006 1.90947 A23 1.91610 0.00000 0.00001 -0.00002 -0.00001 1.91608 A24 1.90317 0.00000 -0.00001 0.00000 -0.00001 1.90316 A25 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A26 1.93317 0.00001 0.00000 0.00005 0.00005 1.93322 A27 1.95857 -0.00001 0.00000 -0.00004 -0.00005 1.95853 A28 1.87246 0.00000 0.00000 -0.00001 -0.00001 1.87246 A29 1.88005 0.00000 0.00000 -0.00001 -0.00001 1.88004 A30 1.87319 0.00000 0.00000 0.00001 0.00002 1.87320 A31 1.93504 0.00000 -0.00001 0.00001 0.00001 1.93505 A32 1.94662 0.00000 -0.00001 -0.00004 -0.00005 1.94657 A33 1.94659 0.00000 0.00001 0.00002 0.00003 1.94662 A34 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A35 1.88140 0.00000 0.00000 0.00001 0.00000 1.88141 A36 1.87538 0.00000 0.00000 0.00001 0.00001 1.87539 A37 2.10361 0.00000 -0.00001 -0.00001 -0.00002 2.10359 A38 2.13380 0.00000 0.00000 0.00001 0.00002 2.13382 A39 2.04577 0.00000 0.00000 0.00000 0.00000 2.04577 A40 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A41 2.09190 0.00000 0.00000 0.00000 0.00000 2.09189 A42 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 A53 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.94457 0.00000 0.00000 -0.00001 -0.00001 1.94456 A56 1.92913 0.00000 0.00001 0.00004 0.00005 1.92918 A57 1.96229 0.00000 -0.00001 -0.00003 -0.00004 1.96225 A58 1.85825 0.00000 0.00000 0.00002 0.00003 1.85827 A59 1.88281 0.00000 -0.00001 -0.00002 -0.00003 1.88279 A60 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 D1 -0.12330 0.00092 0.00005 -0.00008 -0.00003 -0.12333 D2 3.12377 -0.00093 0.00001 -0.00002 -0.00001 3.12376 D3 3.06674 0.00092 0.00003 -0.00005 -0.00002 3.06671 D4 0.03062 -0.00092 -0.00001 0.00001 0.00000 0.03062 D5 1.96720 0.00000 -0.00011 -0.00012 -0.00023 1.96696 D6 -2.25355 0.00000 -0.00010 -0.00008 -0.00017 -2.25373 D7 -0.14886 0.00000 -0.00010 -0.00007 -0.00017 -0.14903 D8 -1.22184 0.00000 -0.00009 -0.00016 -0.00024 -1.22208 D9 0.84060 0.00000 -0.00007 -0.00011 -0.00018 0.84042 D10 2.94529 0.00000 -0.00007 -0.00011 -0.00017 2.94511 D11 1.04719 -0.00367 0.00000 0.00000 0.00000 1.04719 D12 -1.07019 -0.00191 0.00002 -0.00004 -0.00002 -1.07021 D13 3.01150 -0.00189 0.00002 -0.00003 -0.00001 3.01149 D14 -2.20103 -0.00180 0.00004 -0.00007 -0.00003 -2.20106 D15 1.96477 -0.00003 0.00006 -0.00011 -0.00005 1.96472 D16 -0.23672 -0.00001 0.00006 -0.00010 -0.00004 -0.23676 D17 1.03870 -0.00044 0.00006 0.00009 0.00015 1.03885 D18 -3.13827 -0.00044 0.00005 0.00008 0.00013 -3.13814 D19 -1.04602 -0.00044 0.00006 0.00008 0.00014 -1.04588 D20 -1.07319 0.00062 0.00007 0.00010 0.00017 -1.07302 D21 1.03302 0.00062 0.00006 0.00009 0.00015 1.03318 D22 3.12527 0.00062 0.00007 0.00009 0.00016 3.12543 D23 -3.04469 -0.00018 0.00006 0.00005 0.00011 -3.04458 D24 -0.93848 -0.00018 0.00005 0.00005 0.00010 -0.93838 D25 1.15377 -0.00018 0.00005 0.00005 0.00010 1.15388 D26 1.14123 -0.00038 0.00000 0.00016 0.00016 1.14139 D27 -0.96117 -0.00039 -0.00001 0.00011 0.00010 -0.96107 D28 -3.03548 -0.00038 -0.00001 0.00011 0.00011 -3.03537 D29 -3.11499 0.00056 0.00000 0.00011 0.00012 -3.11487 D30 1.06580 0.00056 0.00000 0.00006 0.00006 1.06586 D31 -1.00851 0.00056 0.00000 0.00006 0.00007 -1.00845 D32 -1.07531 -0.00017 0.00000 0.00018 0.00018 -1.07512 D33 3.10548 -0.00018 0.00000 0.00013 0.00013 3.10561 D34 1.03117 -0.00018 0.00000 0.00013 0.00013 1.03130 D35 -3.12993 0.00000 0.00003 0.00014 0.00016 -3.12977 D36 -1.04832 0.00000 0.00003 0.00016 0.00019 -1.04814 D37 1.04478 0.00000 0.00003 0.00018 0.00021 1.04499 D38 -1.03036 0.00000 0.00004 0.00016 0.00020 -1.03016 D39 1.05125 0.00000 0.00004 0.00018 0.00022 1.05147 D40 -3.13883 0.00000 0.00004 0.00021 0.00024 -3.13858 D41 1.05749 0.00000 0.00003 0.00018 0.00021 1.05770 D42 3.13909 0.00000 0.00003 0.00020 0.00023 3.13933 D43 -1.05098 0.00000 0.00003 0.00022 0.00026 -1.05073 D44 3.12371 0.00000 0.00004 -0.00011 -0.00008 3.12364 D45 -1.07008 0.00000 0.00003 -0.00013 -0.00010 -1.07018 D46 1.02694 0.00000 0.00003 -0.00014 -0.00011 1.02683 D47 1.00748 0.00000 0.00004 -0.00011 -0.00007 1.00741 D48 3.09687 0.00000 0.00003 -0.00013 -0.00010 3.09678 D49 -1.08930 0.00000 0.00004 -0.00013 -0.00010 -1.08940 D50 -1.08830 0.00000 0.00003 -0.00011 -0.00008 -1.08838 D51 1.00109 0.00000 0.00002 -0.00013 -0.00011 1.00098 D52 3.09811 0.00000 0.00003 -0.00014 -0.00011 3.09800 D53 1.06227 0.00000 -0.00009 -0.00021 -0.00030 1.06197 D54 -2.07964 0.00000 -0.00010 -0.00021 -0.00031 -2.07995 D55 -3.10463 0.00000 -0.00011 -0.00027 -0.00037 -3.10500 D56 0.03664 0.00000 -0.00011 -0.00027 -0.00038 0.03626 D57 -1.01298 0.00000 -0.00010 -0.00021 -0.00031 -1.01330 D58 2.12829 0.00000 -0.00010 -0.00022 -0.00032 2.12797 D59 -3.14112 0.00000 -0.00001 0.00002 0.00001 -3.14111 D60 0.00163 0.00000 -0.00001 -0.00003 -0.00003 0.00160 D61 0.00078 0.00000 -0.00001 0.00003 0.00001 0.00079 D62 -3.13966 0.00000 -0.00001 -0.00002 -0.00002 -3.13968 D63 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D64 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00029 D65 0.00047 0.00000 0.00001 -0.00001 0.00000 0.00047 D66 3.14098 0.00000 0.00001 -0.00001 0.00000 3.14098 D67 -0.00120 0.00000 0.00001 -0.00003 -0.00002 -0.00122 D68 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D69 3.13925 0.00000 0.00000 0.00002 0.00002 3.13927 D70 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00103 D71 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D72 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D73 3.14066 0.00000 0.00000 0.00001 0.00001 3.14067 D74 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00051 D75 0.00087 0.00000 0.00000 0.00000 0.00000 0.00088 D76 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D77 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D78 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D79 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00131 D80 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D81 3.14086 0.00000 0.00000 0.00000 0.00000 3.14085 D82 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-6.883233D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5037 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5232 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1033 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5453 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9189 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8952 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8959 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.395 -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) 1.0992 -DE/DX = 0.0 ! ! R33 R(29,31) 1.098 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.3686 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.5001 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.0744 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 115.7056 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.9628 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6377 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.9691 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 111.2194 -DE/DX = 0.0005 ! ! A10 A(4,3,5) 109.1932 -DE/DX = -0.0012 ! ! A11 A(4,3,9) 102.8866 -DE/DX = 0.0013 ! ! A12 A(5,3,9) 111.4015 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 112.0114 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.1613 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.8044 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8072 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0337 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.821 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.6988 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1298 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7553 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4011 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7843 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0437 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3026 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7627 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2179 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2843 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.719 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3258 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8698 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.533 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.5316 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4614 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7965 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4516 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5279 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2579 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2142 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6328 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8568 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5104 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9592 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9664 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0743 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6017 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.177 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2213 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.043 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0692 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8877 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.549 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8029 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6481 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4158 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.5308 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.4309 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4696 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8773 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8599 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -7.0647 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 178.9787 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 175.7111 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 1.7544 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 112.7122 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -129.119 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -8.5291 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -70.0061 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 48.1627 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 168.7525 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.9998 -DE/DX = -0.0037 ! ! D12 D(1,2,3,5) -61.3172 -DE/DX = -0.0019 ! ! D13 D(1,2,3,9) 172.5464 -DE/DX = -0.0019 ! ! D14 D(34,2,3,4) -126.1098 -DE/DX = -0.0018 ! ! D15 D(34,2,3,5) 112.5732 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -13.5632 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.5132 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) -179.8099 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -59.9327 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -61.489 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 59.1879 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 179.065 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -174.4478 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -53.7709 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 66.1062 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 65.3878 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -55.0708 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -173.9201 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -178.4756 -DE/DX = 0.0006 ! ! D30 D(4,3,9,14) 61.0658 -DE/DX = 0.0006 ! ! D31 D(4,3,9,18) -57.7834 -DE/DX = 0.0006 ! ! D32 D(5,3,9,10) -61.6104 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 177.931 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 59.0817 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) -179.3318 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.0645 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.8617 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.035 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.2323 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.8415 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.5896 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.8568 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.2169 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.9757 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.3109 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.8391 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.7243 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.4377 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.4122 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.355 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.3584 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.5085 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.8636 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.1548 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.8824 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.0992 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.0397 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 121.9419 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9729 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.0934 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0446 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8891 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9551 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0172 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0271 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.965 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0687 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9951 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8658 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0605 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0202 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.956 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9464 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0297 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0501 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9825 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9738 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0063 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0746 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9868 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9579 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00859150 RMS(Int)= 0.00511604 Iteration 2 RMS(Cart)= 0.00012083 RMS(Int)= 0.00511589 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00511589 Iteration 1 RMS(Cart)= 0.00522314 RMS(Int)= 0.00309442 Iteration 2 RMS(Cart)= 0.00316979 RMS(Int)= 0.00344442 Iteration 3 RMS(Cart)= 0.00192138 RMS(Int)= 0.00393318 Iteration 4 RMS(Cart)= 0.00116377 RMS(Int)= 0.00429698 Iteration 5 RMS(Cart)= 0.00070456 RMS(Int)= 0.00453572 Iteration 6 RMS(Cart)= 0.00042642 RMS(Int)= 0.00468585 Iteration 7 RMS(Cart)= 0.00025804 RMS(Int)= 0.00477856 Iteration 8 RMS(Cart)= 0.00015613 RMS(Int)= 0.00483528 Iteration 9 RMS(Cart)= 0.00009446 RMS(Int)= 0.00486983 Iteration 10 RMS(Cart)= 0.00005715 RMS(Int)= 0.00489081 Iteration 11 RMS(Cart)= 0.00003457 RMS(Int)= 0.00490353 Iteration 12 RMS(Cart)= 0.00002092 RMS(Int)= 0.00491123 Iteration 13 RMS(Cart)= 0.00001265 RMS(Int)= 0.00491590 Iteration 14 RMS(Cart)= 0.00000765 RMS(Int)= 0.00491872 Iteration 15 RMS(Cart)= 0.00000463 RMS(Int)= 0.00492043 Iteration 16 RMS(Cart)= 0.00000280 RMS(Int)= 0.00492147 Iteration 17 RMS(Cart)= 0.00000169 RMS(Int)= 0.00492209 Iteration 18 RMS(Cart)= 0.00000103 RMS(Int)= 0.00492247 Iteration 19 RMS(Cart)= 0.00000062 RMS(Int)= 0.00492270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060951 -0.011593 -0.147250 2 6 0 0.211834 0.666610 0.998607 3 6 0 1.310899 0.479134 2.036430 4 1 0 2.276357 0.755991 1.579629 5 6 0 1.369095 -0.950294 2.620695 6 1 0 1.555461 -1.702726 1.846931 7 1 0 2.162264 -1.038660 3.372183 8 1 0 0.419869 -1.213058 3.102220 9 14 0 1.163236 1.799684 3.420786 10 6 0 -0.430929 1.552137 4.415261 11 1 0 -0.531297 2.309293 5.201955 12 1 0 -1.310961 1.637563 3.766694 13 1 0 -0.472265 0.566756 4.893446 14 6 0 1.154023 3.525079 2.635159 15 1 0 1.052090 4.302602 3.401390 16 1 0 2.083119 3.722783 2.087339 17 1 0 0.324316 3.640777 1.927900 18 6 0 2.665001 1.650485 4.568193 19 6 0 3.968485 1.840445 4.069062 20 6 0 5.089765 1.735582 4.892444 21 6 0 4.934266 1.436930 6.247843 22 6 0 3.654466 1.244868 6.768744 23 6 0 2.537523 1.350373 5.936440 24 1 0 1.550498 1.196041 6.366318 25 1 0 3.524587 1.012312 7.822935 26 1 0 5.805505 1.355089 6.892816 27 1 0 6.083645 1.887629 4.478535 28 1 0 4.116853 2.076399 3.016431 29 6 0 1.023501 -0.989427 -0.762586 30 1 0 0.616935 -2.010681 -0.756505 31 1 0 1.211142 -0.735294 -1.814191 32 1 0 1.986756 -1.008484 -0.245146 33 1 0 -0.836824 0.185730 -0.734960 34 1 0 -0.615579 1.326567 1.265715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340042 0.000000 3 C 2.563521 1.523209 0.000000 4 H 2.911927 2.146585 1.103370 0.000000 5 C 3.202174 2.566087 1.545321 2.195074 0.000000 6 H 3.011686 2.852848 2.203687 2.576127 1.095261 7 H 4.225730 3.513686 2.193800 2.539102 1.096203 8 H 3.483015 2.828713 2.189373 3.105154 1.096330 9 Si 4.150499 2.838305 1.918879 2.391274 2.871394 10 C 4.848061 3.587593 3.137536 4.000507 3.566891 11 H 5.860995 4.573705 4.094351 4.839102 4.571575 12 H 4.463274 3.305141 3.348121 4.292932 3.897822 13 H 5.101708 3.955722 3.368960 4.309538 3.295064 14 C 4.630837 3.425911 3.108193 3.168853 4.480561 15 H 5.673401 4.438450 4.068047 4.170863 5.320047 16 H 4.798762 3.745296 3.334692 3.016118 4.757305 17 H 4.208968 3.117997 3.313776 3.500536 4.759145 18 C 5.637285 4.441620 3.100884 3.143673 3.498025 19 C 6.039549 4.991794 3.612135 3.199471 4.079561 20 C 7.330764 6.332367 4.900541 4.455290 5.120367 21 C 8.169739 7.102762 5.637567 5.414829 5.618317 22 C 7.894493 6.743929 5.336052 5.391206 5.219959 23 C 6.708178 5.500778 4.180161 4.404918 4.201484 24 H 6.789970 5.557395 4.395372 4.861369 4.320805 25 H 8.750372 7.593767 6.218387 6.372021 5.963328 26 H 9.188594 8.155051 6.674824 6.406541 6.576287 27 H 7.828012 6.933898 5.543179 4.917286 5.807956 28 H 5.551480 4.616090 3.374172 2.682406 4.107025 29 C 1.503762 2.550110 3.173918 3.178380 3.401111 30 H 2.162559 3.226827 3.805423 3.983173 3.618789 31 H 2.150669 3.297846 4.038820 3.857023 4.442903 32 H 2.170738 2.739199 2.806311 2.554808 2.932224 33 H 1.091026 2.082350 3.518437 3.921022 4.173373 34 H 2.060299 1.091559 2.241307 2.964353 3.310437 6 7 8 9 10 6 H 0.000000 7 H 1.770759 0.000000 8 H 1.762127 1.771789 0.000000 9 Si 3.859759 3.009421 3.119406 0.000000 10 C 4.597412 3.811153 3.177143 1.895158 0.000000 11 H 5.630900 4.670345 4.209579 2.510718 1.096470 12 H 4.802020 4.402397 3.400490 2.503515 1.096536 13 H 4.306214 3.439818 2.678084 2.522638 1.096059 14 C 5.302113 4.731539 4.817371 1.895859 3.094081 15 H 6.223640 5.455494 5.559830 2.505460 3.285170 16 H 5.456407 4.932385 5.306497 2.514473 4.056028 17 H 5.484095 5.230787 4.994784 2.514382 3.334633 18 C 4.458741 2.985746 3.922954 1.895812 3.101265 19 C 4.828520 3.469483 4.780307 2.879469 4.422422 20 C 5.795551 4.310205 5.805799 4.193746 5.544314 21 C 6.375091 4.699144 6.107140 4.726997 5.670710 22 C 6.108877 4.356351 5.472423 4.209854 4.724802 23 C 5.197110 3.524729 4.369032 2.901562 3.341618 24 H 5.369146 3.785893 4.211462 3.031586 2.803477 25 H 6.852847 5.086414 6.072619 5.057158 5.248787 26 H 7.271455 5.603400 7.068881 5.814062 6.713436 27 H 6.349837 5.016413 6.602034 5.033586 6.523514 28 H 4.712775 3.694667 4.949300 2.993981 4.786846 29 C 2.757056 4.289000 3.918048 5.029837 5.948530 30 H 2.784519 4.514303 3.945224 5.680412 6.367012 31 H 3.802407 5.281585 5.002546 5.816648 6.836286 32 H 2.246058 3.621710 3.701600 4.690741 5.841350 33 H 3.994428 5.230897 4.273152 4.886237 5.343836 34 H 3.771981 4.212827 3.300696 2.834141 3.163007 11 12 13 14 15 11 H 0.000000 12 H 1.766089 0.000000 13 H 1.770620 1.766241 0.000000 14 C 3.302556 3.304426 4.061569 0.000000 15 H 3.118081 3.580487 4.301910 1.096377 0.000000 16 H 4.305108 4.322980 4.936064 1.096546 1.768033 17 H 3.636531 3.173036 4.344952 1.096365 1.771677 18 C 3.324455 4.055963 3.335070 3.087682 3.316118 19 C 4.663829 5.291987 4.692776 3.579841 3.874708 20 C 5.658734 6.499708 5.683513 4.877263 5.011551 21 C 5.632697 6.723035 5.641114 5.630461 5.602291 22 C 4.594393 5.815666 4.583283 5.342107 5.240341 23 C 3.297977 4.427313 3.280353 4.188302 4.165171 24 H 2.632288 3.891135 2.580100 4.416238 4.323185 25 H 5.000190 6.342441 4.975465 6.232703 6.040638 26 H 6.627562 7.777951 6.635461 6.668792 6.593394 27 H 6.667728 7.432997 6.700508 5.511846 5.684090 28 H 5.141600 5.496965 5.182876 3.320000 3.807485 29 C 6.991044 5.732814 6.053901 5.651767 6.733876 30 H 7.448748 6.122564 6.304878 6.514329 7.571987 31 H 7.844227 6.567932 7.037158 6.160419 7.253136 32 H 6.857051 5.828496 5.910440 5.435329 6.509875 33 H 6.312671 4.753684 5.653056 5.145136 6.134006 34 H 4.057935 2.614416 3.709216 3.136929 4.024800 16 17 18 19 20 16 H 0.000000 17 H 1.767918 0.000000 18 C 3.284455 4.051076 0.000000 19 C 3.320395 4.594098 1.408647 0.000000 20 C 4.567001 5.926870 2.447827 1.395071 0.000000 21 C 5.537504 6.691075 2.831323 2.417156 1.396596 22 C 5.524921 6.345396 2.446628 2.782374 2.412755 23 C 4.544270 5.119827 1.406563 2.403107 2.784287 24 H 4.997776 5.213426 2.163767 3.396955 3.871669 25 H 6.505501 7.204305 3.426295 3.869679 3.400100 26 H 6.523400 7.740685 3.918405 3.403499 2.158367 27 H 5.008973 6.538282 3.428031 2.154947 1.087307 28 H 2.776664 4.244469 2.167312 1.088908 2.140593 29 C 5.608011 5.400589 6.170969 6.326604 7.479274 30 H 6.565802 6.263436 6.778725 7.024966 8.121041 31 H 5.988049 5.825780 6.967100 6.989280 8.131906 32 H 5.275857 5.394578 5.540611 5.536789 6.599499 33 H 5.385368 4.514025 6.521635 6.993404 8.318303 34 H 3.701336 2.584078 4.666207 5.397820 6.772842 21 22 23 24 25 21 C 0.000000 22 C 1.395032 0.000000 23 C 2.418437 1.396933 0.000000 24 H 3.394400 2.142665 1.087581 0.000000 25 H 2.156017 1.087322 2.155793 2.460187 0.000000 26 H 1.087082 2.157432 3.405053 4.290406 2.487007 27 H 2.157464 3.399869 3.871577 4.958976 4.301159 28 H 3.393981 3.871059 3.398213 4.310795 4.958381 29 C 8.386143 8.284623 7.255610 7.474976 9.163709 30 H 8.921112 8.743830 7.731808 7.866969 9.549854 31 H 9.142024 9.140987 8.135207 8.412250 10.063814 32 H 7.538353 7.553377 6.639244 6.982959 8.458279 33 H 9.144972 8.809031 7.566386 7.559641 9.640680 34 H 7.458857 6.965866 5.635450 5.543020 7.761241 26 27 28 29 30 26 H 0.000000 27 H 2.487914 0.000000 28 H 4.289312 2.457977 0.000000 29 C 9.325744 7.832742 5.766201 0.000000 30 H 9.836756 8.513951 6.571810 1.099224 0.000000 31 H 10.064286 8.379702 6.299499 1.098028 1.760226 32 H 8.433257 6.890945 4.969074 1.093603 1.772652 33 H 10.181891 8.830055 6.495112 2.200583 2.634027 34 H 8.537880 7.450946 5.101290 3.487752 4.092149 31 32 33 34 31 H 0.000000 32 H 1.771472 0.000000 33 H 2.491424 3.104621 0.000000 34 H 4.132070 3.808847 2.313689 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0335665 0.3265245 0.2995583 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6193194660 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.006582 0.003217 -0.003066 Rot= 1.000000 -0.000095 0.000273 0.000034 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) = -796.934001780 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 0.002813410 0.003270708 -0.002522492 2 6 -0.005430745 -0.009164664 0.003707036 3 6 -0.000210032 0.011302435 0.001865497 4 1 0.001369280 -0.007570785 -0.001970110 5 6 0.001282604 0.000650821 -0.001505166 6 1 0.000030061 -0.000175666 0.000364643 7 1 -0.000001051 0.000042331 -0.000055605 8 1 -0.000022272 0.000420095 -0.000145107 9 14 -0.000790489 -0.000493442 0.001024103 10 6 0.000019849 0.000276895 0.000195992 11 1 -0.000102864 -0.000015529 0.000054061 12 1 0.000011105 -0.000002457 -0.000013102 13 1 0.000024619 -0.000003731 -0.000004672 14 6 0.000049639 -0.000074190 -0.000171459 15 1 0.000032056 -0.000061626 0.000018690 16 1 0.000018878 0.000058039 -0.000018215 17 1 0.000038411 0.000030049 0.000023761 18 6 0.000009379 0.000065955 -0.000006451 19 6 -0.000002663 -0.000017333 0.000046588 20 6 0.000018558 -0.000008399 -0.000005913 21 6 0.000001496 0.000003539 -0.000008796 22 6 -0.000006345 -0.000002911 -0.000006508 23 6 0.000007120 -0.000007179 0.000012123 24 1 0.000008748 0.000017189 -0.000003562 25 1 -0.000001866 0.000006300 0.000001374 26 1 -0.000000970 0.000002571 0.000000739 27 1 0.000001158 -0.000005938 0.000003132 28 1 0.000035289 0.000008396 -0.000001267 29 6 0.000182918 0.000189988 -0.000234561 30 1 -0.000057586 0.000041429 0.000018017 31 1 0.000005135 -0.000041340 -0.000006190 32 1 -0.000074762 0.000117713 -0.000153112 33 1 0.000037637 0.000064290 -0.000098852 34 1 0.000704295 0.001076449 -0.000404616 ------------------------------------------------------------------- Cartesian Forces: Max 0.011302435 RMS 0.001866529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005389843 RMS 0.000698240 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 --- 0.00080 0.00095 0.00162 0.00182 0.00247 Eigenvalues --- 0.00290 0.01109 0.01441 0.01927 0.01976 Eigenvalues --- 0.02074 0.02117 0.02141 0.02144 0.02156 Eigenvalues --- 0.02176 0.02478 0.02901 0.03052 0.03261 Eigenvalues --- 0.03894 0.04126 0.04439 0.04804 0.05315 Eigenvalues --- 0.05399 0.05494 0.05601 0.05647 0.05847 Eigenvalues --- 0.07019 0.07158 0.08983 0.11767 0.12649 Eigenvalues --- 0.13464 0.13818 0.15045 0.15307 0.15662 Eigenvalues --- 0.15963 0.15992 0.15996 0.15999 0.16002 Eigenvalues --- 0.16005 0.16013 0.16032 0.16103 0.16183 Eigenvalues --- 0.16303 0.16410 0.16494 0.17088 0.17445 Eigenvalues --- 0.18797 0.19689 0.19818 0.19988 0.20431 Eigenvalues --- 0.21830 0.22023 0.22047 0.23471 0.27418 Eigenvalues --- 0.28950 0.32139 0.32678 0.33779 0.33817 Eigenvalues --- 0.33894 0.34053 0.34071 0.34094 0.34100 Eigenvalues --- 0.34111 0.34171 0.34298 0.34466 0.34633 Eigenvalues --- 0.34669 0.34736 0.34990 0.35084 0.35123 Eigenvalues --- 0.35126 0.35153 0.35200 0.41342 0.41408 Eigenvalues --- 0.44663 0.45536 0.46258 0.46338 0.59400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.50166846D-04 EMin= 7.97007478D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02883800 RMS(Int)= 0.00048711 Iteration 2 RMS(Cart)= 0.00062560 RMS(Int)= 0.00004974 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004974 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53231 0.00039 0.00000 -0.00001 -0.00001 2.53230 R2 2.84170 -0.00002 0.00000 0.00063 0.00063 2.84233 R3 2.06174 0.00003 0.00000 -0.00006 -0.00006 2.06169 R4 2.87845 0.00057 0.00000 0.00246 0.00246 2.88090 R5 2.06275 0.00002 0.00000 -0.00014 -0.00014 2.06260 R6 2.08507 0.00012 0.00000 0.00086 0.00086 2.08593 R7 2.92023 -0.00133 0.00000 -0.00042 -0.00042 2.91981 R8 3.62616 0.00072 0.00000 0.00117 0.00117 3.62732 R9 2.06974 -0.00013 0.00000 -0.00112 -0.00112 2.06862 R10 2.07152 -0.00004 0.00000 -0.00010 -0.00010 2.07142 R11 2.07176 -0.00015 0.00000 -0.00009 -0.00009 2.07168 R12 3.58133 0.00014 0.00000 -0.00016 -0.00016 3.58117 R13 3.58265 0.00001 0.00000 0.00036 0.00036 3.58301 R14 3.58256 0.00007 0.00000 0.00017 0.00017 3.58274 R15 2.07203 0.00003 0.00000 0.00006 0.00006 2.07209 R16 2.07215 0.00000 0.00000 -0.00008 -0.00008 2.07207 R17 2.07125 0.00001 0.00000 0.00001 0.00001 2.07126 R18 2.07185 -0.00003 0.00000 -0.00002 -0.00002 2.07184 R19 2.07217 0.00003 0.00000 0.00001 0.00001 2.07218 R20 2.07183 -0.00004 0.00000 -0.00004 -0.00004 2.07179 R21 2.66196 0.00004 0.00000 0.00003 0.00003 2.66199 R22 2.65802 0.00001 0.00000 -0.00005 -0.00005 2.65797 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05774 0.00001 0.00000 -0.00007 -0.00007 2.05767 R25 2.63918 -0.00002 0.00000 -0.00003 -0.00003 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63623 0.00000 0.00000 0.00000 0.00000 2.63623 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63982 0.00000 0.00000 -0.00002 -0.00002 2.63980 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05523 -0.00001 0.00000 0.00005 0.00005 2.05527 R32 2.07723 -0.00002 0.00000 0.00004 0.00004 2.07728 R33 2.07497 0.00000 0.00000 -0.00068 -0.00068 2.07429 R34 2.06661 -0.00014 0.00000 0.00009 0.00009 2.06670 A1 2.22299 0.00040 0.00000 0.00248 0.00247 2.22545 A2 2.05075 -0.00016 0.00000 -0.00246 -0.00247 2.04827 A3 2.00854 -0.00025 0.00000 -0.00035 -0.00036 2.00818 A4 2.21625 0.00100 0.00000 0.00731 0.00703 2.22328 A5 2.01516 0.00004 0.00000 -0.00005 -0.00034 2.01483 A6 2.04275 -0.00069 0.00000 -0.00175 -0.00203 2.04072 A7 1.89483 0.00028 0.00000 0.00175 0.00141 1.89624 A8 1.98082 -0.00038 0.00000 -0.00124 -0.00125 1.97956 A9 1.92978 0.00089 0.00000 0.00827 0.00821 1.93799 A10 1.93444 -0.00260 0.00000 -0.02571 -0.02566 1.90877 A11 1.76536 0.00257 0.00000 0.02724 0.02714 1.79250 A12 1.94626 -0.00046 0.00000 -0.00748 -0.00743 1.93884 A13 1.95495 0.00068 0.00000 0.00568 0.00568 1.96063 A14 1.94014 -0.00008 0.00000 -0.00159 -0.00159 1.93855 A15 1.93388 -0.00070 0.00000 -0.00232 -0.00232 1.93155 A16 1.88159 -0.00022 0.00000 -0.00225 -0.00225 1.87934 A17 1.86812 0.00005 0.00000 0.00033 0.00033 1.86845 A18 1.88184 0.00027 0.00000 0.00003 0.00003 1.88187 A19 1.93201 0.00027 0.00000 -0.00030 -0.00030 1.93171 A20 1.90469 -0.00019 0.00000 0.00117 0.00117 1.90587 A21 1.89813 -0.00002 0.00000 -0.00024 -0.00024 1.89790 A22 1.90947 0.00000 0.00000 0.00065 0.00065 1.91012 A23 1.91608 -0.00011 0.00000 0.00027 0.00027 1.91636 A24 1.90316 0.00004 0.00000 -0.00158 -0.00158 1.90157 A25 1.94260 0.00019 0.00000 0.00070 0.00070 1.94330 A26 1.93323 -0.00004 0.00000 0.00007 0.00007 1.93329 A27 1.95853 -0.00007 0.00000 -0.00097 -0.00097 1.95756 A28 1.87246 -0.00005 0.00000 0.00027 0.00027 1.87273 A29 1.88004 -0.00005 0.00000 -0.00019 -0.00019 1.87985 A30 1.87320 0.00002 0.00000 0.00014 0.00014 1.87334 A31 1.93505 -0.00012 0.00000 -0.00113 -0.00113 1.93392 A32 1.94657 0.00009 0.00000 -0.00055 -0.00055 1.94602 A33 1.94662 0.00006 0.00000 0.00216 0.00216 1.94878 A34 1.87555 -0.00001 0.00000 -0.00017 -0.00017 1.87539 A35 1.88141 0.00002 0.00000 -0.00063 -0.00063 1.88078 A36 1.87539 -0.00004 0.00000 0.00028 0.00028 1.87567 A37 2.10359 0.00007 0.00000 -0.00017 -0.00017 2.10342 A38 2.13382 -0.00002 0.00000 0.00021 0.00021 2.13403 A39 2.04577 -0.00004 0.00000 -0.00004 -0.00004 2.04573 A40 2.12289 0.00002 0.00000 0.00004 0.00004 2.12293 A41 2.09189 0.00002 0.00000 0.00001 0.00001 2.09191 A42 2.06840 -0.00005 0.00000 -0.00005 -0.00005 2.06835 A43 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09367 A44 2.09381 0.00000 0.00000 0.00003 0.00003 2.09384 A45 2.09569 0.00000 0.00000 -0.00002 -0.00002 2.09567 A46 2.08744 0.00000 0.00000 -0.00003 -0.00003 2.08742 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09826 0.00000 0.00000 0.00003 0.00003 2.09829 A49 2.09515 0.00001 0.00000 0.00003 0.00003 2.09518 A50 2.09561 -0.00001 0.00000 -0.00001 -0.00001 2.09559 A51 2.09243 0.00000 0.00000 -0.00002 -0.00002 2.09241 A52 2.12143 0.00002 0.00000 0.00001 0.00001 2.12144 A53 2.09096 -0.00001 0.00000 0.00008 0.00008 2.09104 A54 2.07080 -0.00001 0.00000 -0.00009 -0.00009 2.07070 A55 1.94456 -0.00008 0.00000 0.00291 0.00291 1.94747 A56 1.92920 0.00003 0.00000 -0.00191 -0.00191 1.92729 A57 1.96224 0.00000 0.00000 -0.00085 -0.00085 1.96139 A58 1.85827 0.00001 0.00000 0.00088 0.00088 1.85916 A59 1.88281 0.00010 0.00000 0.00000 0.00000 1.88281 A60 1.88248 -0.00006 0.00000 -0.00101 -0.00102 1.88146 D1 -0.14522 0.00099 0.00000 0.00636 0.00638 -0.13885 D2 -3.13754 -0.00173 0.00000 -0.03873 -0.03874 3.10690 D3 3.04482 0.00122 0.00000 0.01522 0.01523 3.06005 D4 0.05250 -0.00150 0.00000 -0.02987 -0.02989 0.02261 D5 1.96697 0.00009 0.00000 -0.04321 -0.04321 1.92377 D6 -2.25370 0.00007 0.00000 -0.04149 -0.04149 -2.29519 D7 -0.14903 0.00002 0.00000 -0.04470 -0.04470 -0.19373 D8 -1.22207 -0.00013 0.00000 -0.05194 -0.05194 -1.27401 D9 0.84044 -0.00015 0.00000 -0.05022 -0.05023 0.79021 D10 2.94511 -0.00020 0.00000 -0.05343 -0.05344 2.89167 D11 1.13446 -0.00539 0.00000 0.00000 0.00000 1.13446 D12 -1.02483 -0.00197 0.00000 0.03279 0.03280 -0.99203 D13 3.05629 -0.00178 0.00000 0.03708 0.03708 3.09337 D14 -2.15847 -0.00257 0.00000 0.04585 0.04585 -2.11262 D15 1.96543 0.00085 0.00000 0.07864 0.07864 2.04407 D16 -0.23664 0.00103 0.00000 0.08293 0.08292 -0.15372 D17 1.04954 -0.00083 0.00000 -0.00160 -0.00157 1.04798 D18 -3.12744 -0.00070 0.00000 -0.00167 -0.00164 -3.12908 D19 -1.03518 -0.00087 0.00000 -0.00422 -0.00419 -1.03937 D20 -1.08798 0.00105 0.00000 0.01649 0.01647 -1.07151 D21 1.01822 0.00119 0.00000 0.01642 0.01640 1.03462 D22 3.11047 0.00101 0.00000 0.01387 0.01385 3.12433 D23 -3.04033 -0.00030 0.00000 0.00247 0.00245 -3.03787 D24 -0.93413 -0.00017 0.00000 0.00240 0.00238 -0.93175 D25 1.15813 -0.00035 0.00000 -0.00015 -0.00017 1.15796 D26 1.15033 -0.00072 0.00000 -0.00074 -0.00082 1.14951 D27 -0.95213 -0.00077 0.00000 -0.00211 -0.00219 -0.95432 D28 -3.02643 -0.00070 0.00000 -0.00074 -0.00082 -3.02725 D29 -3.12800 0.00124 0.00000 0.01823 0.01834 -3.10966 D30 1.05273 0.00120 0.00000 0.01687 0.01697 1.06970 D31 -1.02157 0.00126 0.00000 0.01823 0.01834 -1.00323 D32 -1.07093 -0.00056 0.00000 0.00021 0.00018 -1.07074 D33 3.10980 -0.00061 0.00000 -0.00116 -0.00118 3.10862 D34 1.03550 -0.00054 0.00000 0.00021 0.00019 1.03568 D35 -3.12977 0.00005 0.00000 0.00656 0.00656 -3.12320 D36 -1.04814 0.00008 0.00000 0.00742 0.00742 -1.04072 D37 1.04499 0.00003 0.00000 0.00699 0.00699 1.05198 D38 -1.03016 -0.00002 0.00000 0.00825 0.00825 -1.02191 D39 1.05147 0.00001 0.00000 0.00910 0.00910 1.06057 D40 -3.13858 -0.00004 0.00000 0.00868 0.00868 -3.12991 D41 1.05770 -0.00003 0.00000 0.00687 0.00687 1.06457 D42 3.13933 0.00000 0.00000 0.00772 0.00772 -3.13614 D43 -1.05073 -0.00005 0.00000 0.00730 0.00730 -1.04343 D44 3.12364 0.00012 0.00000 0.00234 0.00234 3.12598 D45 -1.07018 0.00009 0.00000 0.00100 0.00100 -1.06918 D46 1.02683 0.00013 0.00000 0.00246 0.00246 1.02929 D47 1.00741 -0.00010 0.00000 0.00158 0.00157 1.00898 D48 3.09678 -0.00013 0.00000 0.00024 0.00024 3.09701 D49 -1.08940 -0.00008 0.00000 0.00169 0.00169 -1.08771 D50 -1.08838 0.00001 0.00000 0.00181 0.00181 -1.08657 D51 1.00099 -0.00002 0.00000 0.00048 0.00048 1.00146 D52 3.09800 0.00002 0.00000 0.00193 0.00193 3.09993 D53 1.06197 -0.00016 0.00000 -0.00940 -0.00940 1.05257 D54 -2.07995 -0.00015 0.00000 -0.01097 -0.01097 -2.09093 D55 -3.10501 0.00010 0.00000 -0.00974 -0.00975 -3.11475 D56 0.03626 0.00010 0.00000 -0.01132 -0.01132 0.02494 D57 -1.01330 0.00006 0.00000 -0.00976 -0.00976 -1.02306 D58 2.12797 0.00006 0.00000 -0.01134 -0.01134 2.11663 D59 -3.14111 0.00001 0.00000 -0.00112 -0.00112 3.14096 D60 0.00160 0.00001 0.00000 -0.00198 -0.00198 -0.00039 D61 0.00079 0.00000 0.00000 0.00038 0.00038 0.00117 D62 -3.13968 0.00000 0.00000 -0.00049 -0.00049 -3.14017 D63 -3.14080 -0.00001 0.00000 0.00144 0.00144 -3.13936 D64 -0.00029 -0.00001 0.00000 0.00140 0.00140 0.00111 D65 0.00047 0.00000 0.00000 -0.00008 -0.00008 0.00039 D66 3.14098 0.00000 0.00000 -0.00012 -0.00012 3.14086 D67 -0.00122 0.00000 0.00000 -0.00045 -0.00045 -0.00167 D68 -3.14152 0.00000 0.00000 -0.00032 -0.00032 3.14135 D69 3.13927 0.00000 0.00000 0.00041 0.00041 3.13968 D70 -0.00103 0.00000 0.00000 0.00054 0.00054 -0.00049 D71 0.00036 0.00000 0.00000 0.00021 0.00021 0.00057 D72 -3.14082 0.00000 0.00000 0.00022 0.00022 -3.14060 D73 3.14067 0.00000 0.00000 0.00008 0.00008 3.14074 D74 -0.00051 0.00000 0.00000 0.00009 0.00009 -0.00043 D75 0.00088 0.00000 0.00000 0.00008 0.00008 0.00096 D76 -3.14129 0.00000 0.00000 -0.00001 -0.00001 -3.14130 D77 -3.14113 0.00000 0.00000 0.00007 0.00007 -3.14106 D78 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D79 -0.00131 0.00000 0.00000 -0.00014 -0.00014 -0.00145 D80 3.14135 0.00000 0.00000 -0.00011 -0.00011 3.14125 D81 3.14085 0.00000 0.00000 -0.00005 -0.00005 3.14080 D82 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.155848 0.001800 NO RMS Displacement 0.028770 0.001200 NO Predicted change in Energy=-1.818945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059822 -0.014379 -0.153808 2 6 0 0.226332 0.680621 0.979746 3 6 0 1.321546 0.498850 2.024538 4 1 0 2.292953 0.751361 1.565153 5 6 0 1.385601 -0.931791 2.604618 6 1 0 1.579974 -1.684761 1.834197 7 1 0 2.176087 -1.016008 3.359327 8 1 0 0.435669 -1.198500 3.082459 9 14 0 1.163705 1.804541 3.422651 10 6 0 -0.431005 1.537288 4.410975 11 1 0 -0.541421 2.289240 5.201354 12 1 0 -1.309807 1.616932 3.760084 13 1 0 -0.463494 0.549119 4.884072 14 6 0 1.148498 3.539082 2.657054 15 1 0 1.043066 4.306364 3.433060 16 1 0 2.077978 3.746607 2.113527 17 1 0 0.319478 3.662123 1.950264 18 6 0 2.664312 1.651578 4.571227 19 6 0 3.968279 1.842862 4.073820 20 6 0 5.088761 1.736649 4.898113 21 6 0 4.931937 1.435791 6.252856 22 6 0 3.651629 1.242650 6.772106 23 6 0 2.535527 1.349180 5.938821 24 1 0 1.548122 1.193849 6.367524 25 1 0 3.520703 1.008367 7.825782 26 1 0 5.802532 1.353093 6.898585 27 1 0 6.083044 1.889479 4.485468 28 1 0 4.117740 2.080145 3.021679 29 6 0 0.997024 -1.026379 -0.753645 30 1 0 0.586510 -2.044212 -0.691693 31 1 0 1.154772 -0.817765 -1.819699 32 1 0 1.975475 -1.028694 -0.265077 33 1 0 -0.829271 0.201349 -0.748156 34 1 0 -0.567492 1.392014 1.214476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340034 0.000000 3 C 2.569152 1.524509 0.000000 4 H 2.920284 2.149100 1.103824 0.000000 5 C 3.195035 2.565929 1.545098 2.176414 0.000000 6 H 3.008854 2.856127 2.207072 2.552531 1.094666 7 H 4.221842 3.513190 2.192417 2.521173 1.096150 8 H 3.466530 2.827777 2.187458 3.090903 1.096283 9 Si 4.161501 2.847746 1.919496 2.415510 2.864600 10 C 4.846218 3.597125 3.137654 4.017005 3.557996 11 H 5.860538 4.582475 4.094912 4.860114 4.564153 12 H 4.455963 3.311598 3.344584 4.306601 3.885397 13 H 5.096236 3.966979 3.371325 4.319043 3.287576 14 C 4.659747 3.440139 3.110150 3.205216 4.477463 15 H 5.700983 4.453294 4.069233 4.205870 5.314313 16 H 4.833091 3.756904 3.335871 3.052609 4.754783 17 H 4.243961 3.136868 3.319029 3.537718 4.761181 18 C 5.646657 4.448061 3.101198 3.159870 3.489477 19 C 6.049646 4.992622 3.607093 3.208037 4.065400 20 C 7.340179 6.333405 4.897090 4.460488 5.108237 21 C 8.178376 7.107651 5.638391 5.422844 5.611736 22 C 7.902499 6.752776 5.340593 5.403677 5.218336 23 C 6.716289 5.511061 4.185502 4.420996 4.200246 24 H 6.797250 5.571237 4.404076 4.879891 4.324837 25 H 8.757714 7.604506 6.224976 6.385052 5.965184 26 H 9.197007 8.159589 6.675724 6.412856 6.570245 27 H 7.837522 6.931992 5.537318 4.918164 5.793369 28 H 5.562144 4.612073 3.363553 2.686444 4.087821 29 C 1.504094 2.551952 3.185897 3.196344 3.381992 30 H 2.164935 3.216854 3.792803 3.977503 3.569551 31 H 2.149312 3.308180 4.066872 3.900621 4.431802 32 H 2.170471 2.744239 2.829020 2.572768 2.931296 33 H 1.090997 2.080779 3.521697 3.924563 4.175016 34 H 2.060015 1.091483 2.241073 2.952212 3.338733 6 7 8 9 10 6 H 0.000000 7 H 1.768786 0.000000 8 H 1.761830 1.771726 0.000000 9 Si 3.856384 2.997403 3.108702 0.000000 10 C 4.589709 3.797659 3.162376 1.895075 0.000000 11 H 5.624122 4.658602 4.196278 2.511209 1.096504 12 H 4.791769 4.386847 3.381201 2.503461 1.096492 13 H 4.297409 3.426639 2.666173 2.521828 1.096064 14 C 5.305826 4.722072 4.809759 1.896049 3.094875 15 H 6.224003 5.442133 5.549359 2.504751 3.285876 16 H 5.461299 4.923834 5.300009 2.514223 4.056396 17 H 5.494678 5.226602 4.992097 2.516198 3.336652 18 C 4.449526 2.970367 3.912318 1.895902 3.101569 19 C 4.812903 3.448998 4.765713 2.879431 4.422754 20 C 5.779724 4.292860 5.793355 4.193765 5.544805 21 C 6.363808 4.688127 6.099782 4.727114 5.671329 22 C 6.102822 4.350382 5.469471 4.210028 4.725426 23 C 5.192862 3.518110 4.365648 2.901786 3.342157 24 H 5.370145 3.785109 4.213376 3.031995 2.804100 25 H 6.849704 5.084811 6.073451 5.057360 5.249443 26 H 7.259929 5.593754 7.062341 5.814175 6.714098 27 H 6.331040 4.997435 6.587632 5.033556 6.523988 28 H 4.693068 3.670175 4.930604 2.993837 4.787057 29 C 2.733170 4.278649 3.880778 5.048103 5.940115 30 H 2.737936 4.471546 3.870685 5.663381 6.316621 31 H 3.779343 5.282490 4.969228 5.861639 6.847063 32 H 2.234680 3.629974 3.688609 4.720756 5.851571 33 H 4.003800 5.233120 4.270043 4.892628 5.344154 34 H 3.802921 4.233932 3.347605 2.836064 3.202709 11 12 13 14 15 11 H 0.000000 12 H 1.766259 0.000000 13 H 1.770526 1.766301 0.000000 14 C 3.300212 3.309773 4.061774 0.000000 15 H 3.115486 3.588314 4.300239 1.096369 0.000000 16 H 4.303469 4.327095 4.935477 1.096549 1.767920 17 H 3.632567 3.180067 4.348687 1.096342 1.771246 18 C 3.328723 4.056201 3.331135 3.086166 3.312363 19 C 4.669902 5.292227 4.687312 3.582674 3.877665 20 C 5.665357 6.500085 5.677849 4.878195 5.011733 21 C 5.638412 6.723547 5.636527 5.627436 5.595959 22 C 4.598291 5.816202 4.580382 5.336002 5.228783 23 C 3.300785 4.427774 3.278220 4.182047 4.153458 24 H 2.631734 3.891721 2.581260 4.407653 4.307425 25 H 5.002910 6.343033 4.973770 6.224759 6.025900 26 H 6.633454 7.778506 6.630816 6.665520 6.586668 27 H 6.675016 7.433351 6.694222 5.514892 5.687730 28 H 5.148056 5.497096 5.176896 3.328339 3.818233 29 C 6.987285 5.716845 6.033172 5.700811 6.780028 30 H 7.401286 6.067809 6.238352 6.534761 7.586294 31 H 7.862935 6.567791 7.030485 6.246877 7.338983 32 H 6.872068 5.830467 5.912006 5.485191 6.558084 33 H 6.311799 4.749634 5.654797 5.162120 6.151371 34 H 4.086672 2.661154 3.766594 3.104119 4.001181 16 17 18 19 20 16 H 0.000000 17 H 1.768082 0.000000 18 C 3.282258 4.050923 0.000000 19 C 3.322684 4.597059 1.408664 0.000000 20 C 4.567128 5.928180 2.447866 1.395070 0.000000 21 C 5.533443 6.689068 2.831354 2.417135 1.396581 22 C 5.518019 6.340918 2.446607 2.782314 2.412724 23 C 4.537607 5.115581 1.406536 2.403067 2.784279 24 H 4.989369 5.207123 2.163811 3.396978 3.871683 25 H 6.496865 7.198053 3.426259 3.869615 3.400065 26 H 6.519048 7.738306 3.918433 3.403477 2.158349 27 H 5.011544 6.541270 3.428072 2.154961 1.087304 28 H 2.786119 4.251749 2.167307 1.088872 2.140532 29 C 5.671907 5.454562 6.189149 6.353371 7.504599 30 H 6.605098 6.293926 6.758288 7.018249 8.112404 31 H 6.095578 5.914367 7.015719 7.051832 8.193309 32 H 5.335894 5.445533 5.572091 5.571636 6.633114 33 H 5.404644 4.536304 6.527183 6.997321 8.322295 34 H 3.653890 2.545878 4.666873 5.380737 6.758783 21 22 23 24 25 21 C 0.000000 22 C 1.395032 0.000000 23 C 2.418450 1.396924 0.000000 24 H 3.394392 2.142618 1.087605 0.000000 25 H 2.156008 1.087319 2.155770 2.460081 0.000000 26 H 1.087078 2.157447 3.405067 4.290384 2.487021 27 H 2.157438 3.399835 3.871567 4.958987 4.301121 28 H 3.393908 3.870964 3.398150 4.310816 4.958282 29 C 8.404575 8.296527 7.266318 7.479583 9.171461 30 H 8.900557 8.712446 7.699188 7.825744 9.511840 31 H 9.193022 9.181434 8.172930 8.439901 10.097905 32 H 7.569532 7.582246 6.667556 7.008118 8.485243 33 H 9.150384 8.815731 7.573311 7.567691 9.648106 34 H 7.458613 6.979294 5.652433 5.573957 7.782666 26 27 28 29 30 26 H 0.000000 27 H 2.487876 0.000000 28 H 4.289234 2.457937 0.000000 29 C 9.344057 7.862451 5.800210 0.000000 30 H 9.816358 8.514036 6.577921 1.099247 0.000000 31 H 10.115472 8.448205 6.373069 1.097669 1.760537 32 H 8.463884 6.924994 5.005692 1.093650 1.772711 33 H 10.187245 8.832932 6.497264 2.200614 2.655215 34 H 8.537436 7.428088 5.068620 3.488529 4.095467 31 32 33 34 31 H 0.000000 32 H 1.770563 0.000000 33 H 2.474515 3.100479 0.000000 34 H 4.129835 3.809933 2.310440 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0346832 0.3258935 0.2988166 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3402421211 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002351 0.003601 -0.001650 Rot= 1.000000 -0.000197 0.000141 -0.000128 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) = -796.934186371 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 0.002891595 0.003198567 -0.002385364 2 6 -0.003985509 -0.006103174 0.003441465 3 6 0.000652456 0.007565512 0.000231736 4 1 0.000533099 -0.004659451 -0.001349841 5 6 -0.000030781 0.000118609 0.000000096 6 1 -0.000005252 -0.000052353 -0.000047434 7 1 -0.000002849 0.000025307 0.000027964 8 1 0.000006693 -0.000064771 0.000008373 9 14 -0.000106428 -0.000038864 0.000082028 10 6 0.000044733 0.000059877 0.000053212 11 1 -0.000000985 -0.000001538 -0.000012043 12 1 0.000020059 -0.000016933 -0.000044177 13 1 -0.000027473 0.000008607 -0.000009432 14 6 0.000014118 0.000004561 -0.000027437 15 1 0.000012969 0.000005276 0.000006533 16 1 -0.000003772 0.000017340 -0.000014354 17 1 0.000013926 0.000005443 0.000005868 18 6 -0.000000822 0.000032452 -0.000020579 19 6 -0.000003266 -0.000065077 0.000009914 20 6 0.000002707 0.000024803 0.000003411 21 6 -0.000010313 0.000001635 0.000002542 22 6 0.000012767 0.000005650 0.000009249 23 6 -0.000037419 0.000001706 0.000018237 24 1 0.000023214 0.000007062 -0.000021229 25 1 -0.000002812 0.000003538 0.000001066 26 1 -0.000001994 -0.000005528 0.000003458 27 1 -0.000001828 -0.000005755 -0.000002556 28 1 0.000009649 0.000012045 -0.000017927 29 6 -0.000039843 -0.000114063 0.000116583 30 1 0.000010193 -0.000019871 -0.000025842 31 1 -0.000038998 -0.000010449 -0.000055409 32 1 -0.000056463 -0.000007530 -0.000067025 33 1 0.000025897 0.000009576 -0.000056525 34 1 0.000082734 0.000057790 0.000135437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565512 RMS 0.001294543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003782146 RMS 0.000456833 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= -1.85D-04 DEPred=-1.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.6318D-01 5.8920D-01 Trust test= 1.01D+00 RLast= 1.96D-01 DXMaxT set to 5.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00095 0.00162 0.00181 0.00246 Eigenvalues --- 0.00290 0.01089 0.01441 0.01940 0.01983 Eigenvalues --- 0.02074 0.02116 0.02141 0.02144 0.02156 Eigenvalues --- 0.02175 0.02476 0.02911 0.03067 0.03315 Eigenvalues --- 0.03893 0.04126 0.04414 0.04812 0.05258 Eigenvalues --- 0.05366 0.05503 0.05592 0.05650 0.05847 Eigenvalues --- 0.07008 0.07172 0.08977 0.11770 0.12655 Eigenvalues --- 0.13478 0.13802 0.15042 0.15303 0.15656 Eigenvalues --- 0.15966 0.15992 0.15997 0.15999 0.16002 Eigenvalues --- 0.16005 0.16013 0.16031 0.16103 0.16196 Eigenvalues --- 0.16302 0.16459 0.16514 0.17144 0.17428 Eigenvalues --- 0.18762 0.19688 0.19818 0.19988 0.20435 Eigenvalues --- 0.21834 0.22023 0.22049 0.23471 0.27119 Eigenvalues --- 0.29051 0.32176 0.32789 0.33786 0.33823 Eigenvalues --- 0.33897 0.34055 0.34074 0.34094 0.34100 Eigenvalues --- 0.34113 0.34171 0.34300 0.34461 0.34635 Eigenvalues --- 0.34670 0.34734 0.34990 0.35083 0.35122 Eigenvalues --- 0.35126 0.35152 0.35190 0.41342 0.41408 Eigenvalues --- 0.44663 0.45536 0.46258 0.46338 0.59356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.93116196D-06 EMin= 7.97949399D-04 Quartic linear search produced a step of 0.06134. Iteration 1 RMS(Cart)= 0.00560077 RMS(Int)= 0.00002172 Iteration 2 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 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 2.53230 0.00016 0.00000 0.00014 0.00014 2.53244 R2 2.84233 0.00003 0.00004 0.00009 0.00013 2.84245 R3 2.06169 0.00001 0.00000 0.00003 0.00003 2.06171 R4 2.88090 -0.00030 0.00015 -0.00105 -0.00090 2.88001 R5 2.06260 0.00001 -0.00001 0.00003 0.00002 2.06263 R6 2.08593 -0.00003 0.00005 -0.00011 -0.00005 2.08587 R7 2.91981 -0.00004 -0.00003 0.00002 -0.00001 2.91980 R8 3.62732 0.00006 0.00007 0.00015 0.00023 3.62755 R9 2.06862 0.00007 -0.00007 0.00027 0.00020 2.06882 R10 2.07142 0.00002 -0.00001 0.00008 0.00008 2.07150 R11 2.07168 0.00001 -0.00001 0.00004 0.00003 2.07171 R12 3.58117 -0.00003 -0.00001 -0.00024 -0.00025 3.58093 R13 3.58301 0.00003 0.00002 0.00019 0.00021 3.58322 R14 3.58274 -0.00002 0.00001 -0.00014 -0.00012 3.58261 R15 2.07209 -0.00001 0.00000 -0.00005 -0.00005 2.07205 R16 2.07207 0.00001 -0.00001 0.00003 0.00002 2.07209 R17 2.07126 0.00000 0.00000 -0.00002 -0.00002 2.07125 R18 2.07184 0.00001 0.00000 0.00006 0.00006 2.07190 R19 2.07218 0.00000 0.00000 -0.00001 -0.00001 2.07216 R20 2.07179 -0.00001 0.00000 -0.00004 -0.00005 2.07174 R21 2.66199 0.00000 0.00000 0.00000 0.00000 2.66199 R22 2.65797 0.00000 0.00000 -0.00001 -0.00001 2.65796 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05767 0.00002 0.00000 0.00006 0.00006 2.05773 R25 2.63916 0.00001 0.00000 0.00001 0.00001 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63623 0.00000 0.00000 0.00000 0.00000 2.63623 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 2.05473 R31 2.05527 -0.00003 0.00000 -0.00007 -0.00007 2.05521 R32 2.07728 0.00001 0.00000 0.00003 0.00004 2.07731 R33 2.07429 0.00005 -0.00004 0.00007 0.00003 2.07432 R34 2.06670 -0.00008 0.00001 -0.00011 -0.00011 2.06659 A1 2.22545 0.00029 0.00015 0.00102 0.00117 2.22662 A2 2.04827 -0.00010 -0.00015 -0.00031 -0.00046 2.04781 A3 2.00818 -0.00018 -0.00002 -0.00055 -0.00057 2.00761 A4 2.22328 0.00034 0.00043 0.00099 0.00140 2.22467 A5 2.01483 0.00018 -0.00002 0.00040 0.00036 2.01519 A6 2.04072 -0.00035 -0.00012 -0.00120 -0.00135 2.03937 A7 1.89624 0.00007 0.00009 0.00015 0.00022 1.89646 A8 1.97956 -0.00038 -0.00008 0.00021 0.00013 1.97970 A9 1.93799 0.00043 0.00050 -0.00069 -0.00019 1.93780 A10 1.90877 -0.00128 -0.00157 -0.00016 -0.00173 1.90704 A11 1.79250 0.00134 0.00166 0.00056 0.00222 1.79472 A12 1.93884 -0.00006 -0.00046 -0.00003 -0.00049 1.93835 A13 1.96063 -0.00001 0.00035 -0.00033 0.00002 1.96065 A14 1.93855 -0.00004 -0.00010 -0.00014 -0.00024 1.93831 A15 1.93155 0.00010 -0.00014 0.00083 0.00069 1.93224 A16 1.87934 0.00002 -0.00014 0.00003 -0.00011 1.87923 A17 1.86845 -0.00004 0.00002 -0.00024 -0.00022 1.86823 A18 1.88187 -0.00003 0.00000 -0.00016 -0.00016 1.88171 A19 1.93171 0.00000 -0.00002 -0.00038 -0.00040 1.93132 A20 1.90587 0.00001 0.00007 0.00042 0.00049 1.90636 A21 1.89790 0.00000 -0.00001 0.00016 0.00014 1.89804 A22 1.91012 -0.00002 0.00004 -0.00020 -0.00016 1.90996 A23 1.91636 0.00001 0.00002 0.00038 0.00039 1.91675 A24 1.90157 -0.00001 -0.00010 -0.00038 -0.00048 1.90110 A25 1.94330 0.00002 0.00004 0.00046 0.00050 1.94380 A26 1.93329 -0.00007 0.00000 -0.00079 -0.00079 1.93251 A27 1.95756 0.00003 -0.00006 0.00023 0.00017 1.95773 A28 1.87273 0.00003 0.00002 0.00023 0.00024 1.87297 A29 1.87985 -0.00001 -0.00001 0.00012 0.00011 1.87995 A30 1.87334 0.00000 0.00001 -0.00024 -0.00023 1.87311 A31 1.93392 -0.00002 -0.00007 -0.00050 -0.00057 1.93336 A32 1.94602 0.00004 -0.00003 0.00025 0.00021 1.94623 A33 1.94878 0.00000 0.00013 0.00036 0.00050 1.94927 A34 1.87539 -0.00001 -0.00001 -0.00006 -0.00007 1.87531 A35 1.88078 0.00000 -0.00004 -0.00008 -0.00012 1.88066 A36 1.87567 -0.00002 0.00002 0.00002 0.00003 1.87570 A37 2.10342 0.00001 -0.00001 -0.00001 -0.00002 2.10341 A38 2.13403 -0.00001 0.00001 -0.00002 -0.00001 2.13402 A39 2.04573 0.00000 0.00000 0.00003 0.00002 2.04575 A40 2.12293 0.00000 0.00000 -0.00002 -0.00002 2.12291 A41 2.09191 0.00001 0.00000 0.00005 0.00005 2.09195 A42 2.06835 -0.00001 0.00000 -0.00002 -0.00003 2.06832 A43 2.09367 0.00000 0.00000 0.00001 0.00000 2.09368 A44 2.09384 0.00000 0.00000 -0.00003 -0.00003 2.09381 A45 2.09567 0.00000 0.00000 0.00003 0.00003 2.09570 A46 2.08742 0.00000 0.00000 0.00001 0.00001 2.08743 A47 2.09748 0.00000 0.00000 0.00001 0.00000 2.09748 A48 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A49 2.09518 0.00000 0.00000 -0.00002 -0.00002 2.09516 A50 2.09559 0.00000 0.00000 0.00001 0.00001 2.09561 A51 2.09241 0.00000 0.00000 0.00001 0.00000 2.09242 A52 2.12144 0.00000 0.00000 -0.00001 -0.00001 2.12144 A53 2.09104 -0.00001 0.00000 -0.00006 -0.00006 2.09098 A54 2.07070 0.00001 -0.00001 0.00007 0.00006 2.07077 A55 1.94747 0.00004 0.00018 0.00011 0.00029 1.94776 A56 1.92729 -0.00005 -0.00012 -0.00018 -0.00030 1.92699 A57 1.96139 0.00005 -0.00005 0.00027 0.00022 1.96160 A58 1.85916 -0.00003 0.00005 -0.00024 -0.00019 1.85897 A59 1.88281 -0.00001 0.00000 -0.00018 -0.00018 1.88263 A60 1.88146 0.00000 -0.00006 0.00020 0.00014 1.88160 D1 -0.13885 0.00103 0.00039 0.00577 0.00616 -0.13269 D2 3.10690 -0.00088 -0.00238 0.00358 0.00120 3.10810 D3 3.06005 0.00100 0.00093 0.00210 0.00304 3.06309 D4 0.02261 -0.00092 -0.00183 -0.00008 -0.00192 0.02070 D5 1.92377 0.00000 -0.00265 -0.01270 -0.01535 1.90842 D6 -2.29519 -0.00005 -0.00255 -0.01305 -0.01560 -2.31079 D7 -0.19373 -0.00005 -0.00274 -0.01274 -0.01548 -0.20922 D8 -1.27401 0.00003 -0.00319 -0.00911 -0.01229 -1.28630 D9 0.79021 -0.00001 -0.00308 -0.00945 -0.01254 0.77768 D10 2.89167 -0.00002 -0.00328 -0.00915 -0.01242 2.87925 D11 1.13446 -0.00378 0.00000 0.00000 0.00000 1.13446 D12 -0.99203 -0.00194 0.00201 -0.00005 0.00197 -0.99006 D13 3.09337 -0.00191 0.00227 0.00039 0.00267 3.09604 D14 -2.11262 -0.00181 0.00281 0.00230 0.00511 -2.10752 D15 2.04407 0.00003 0.00482 0.00225 0.00707 2.05114 D16 -0.15372 0.00005 0.00509 0.00269 0.00778 -0.14594 D17 1.04798 -0.00043 -0.00010 0.00281 0.00271 1.05069 D18 -3.12908 -0.00044 -0.00010 0.00252 0.00242 -3.12666 D19 -1.03937 -0.00043 -0.00026 0.00277 0.00251 -1.03686 D20 -1.07151 0.00066 0.00101 0.00258 0.00359 -1.06792 D21 1.03462 0.00065 0.00101 0.00229 0.00330 1.03791 D22 3.12433 0.00066 0.00085 0.00254 0.00339 3.12772 D23 -3.03787 -0.00020 0.00015 0.00202 0.00217 -3.03570 D24 -0.93175 -0.00021 0.00015 0.00173 0.00187 -0.92987 D25 1.15796 -0.00020 -0.00001 0.00198 0.00197 1.15993 D26 1.14951 -0.00042 -0.00005 -0.00028 -0.00034 1.14917 D27 -0.95432 -0.00041 -0.00013 -0.00007 -0.00021 -0.95453 D28 -3.02725 -0.00040 -0.00005 0.00005 -0.00001 -3.02725 D29 -3.10966 0.00058 0.00112 -0.00011 0.00103 -3.10863 D30 1.06970 0.00059 0.00104 0.00011 0.00116 1.07085 D31 -1.00323 0.00060 0.00112 0.00023 0.00136 -1.00187 D32 -1.07074 -0.00020 0.00001 0.00000 0.00001 -1.07073 D33 3.10862 -0.00019 -0.00007 0.00021 0.00014 3.10875 D34 1.03568 -0.00018 0.00001 0.00033 0.00034 1.03603 D35 -3.12320 0.00001 0.00040 0.00406 0.00446 -3.11874 D36 -1.04072 0.00001 0.00045 0.00412 0.00457 -1.03615 D37 1.05198 -0.00001 0.00043 0.00343 0.00386 1.05584 D38 -1.02191 0.00002 0.00051 0.00421 0.00472 -1.01719 D39 1.06057 0.00002 0.00056 0.00428 0.00483 1.06541 D40 -3.12991 -0.00001 0.00053 0.00358 0.00412 -3.12579 D41 1.06457 0.00000 0.00042 0.00386 0.00428 1.06885 D42 -3.13614 0.00001 0.00047 0.00392 0.00439 -3.13175 D43 -1.04343 -0.00002 0.00045 0.00323 0.00367 -1.03976 D44 3.12598 0.00000 0.00014 0.00406 0.00420 3.13018 D45 -1.06918 0.00000 0.00006 0.00381 0.00387 -1.06530 D46 1.02929 0.00001 0.00015 0.00425 0.00440 1.03369 D47 1.00898 0.00000 0.00010 0.00438 0.00448 1.01347 D48 3.09701 0.00000 0.00001 0.00414 0.00415 3.10117 D49 -1.08771 0.00001 0.00010 0.00458 0.00468 -1.08302 D50 -1.08657 0.00000 0.00011 0.00427 0.00438 -1.08218 D51 1.00146 0.00000 0.00003 0.00403 0.00406 1.00552 D52 3.09993 0.00001 0.00012 0.00447 0.00459 3.10451 D53 1.05257 0.00000 -0.00058 -0.00299 -0.00356 1.04900 D54 -2.09093 0.00000 -0.00067 -0.00348 -0.00416 -2.09509 D55 -3.11475 0.00001 -0.00060 -0.00312 -0.00372 -3.11847 D56 0.02494 0.00001 -0.00069 -0.00362 -0.00431 0.02063 D57 -1.02306 -0.00001 -0.00060 -0.00337 -0.00397 -1.02703 D58 2.11663 -0.00001 -0.00070 -0.00387 -0.00456 2.11207 D59 3.14096 -0.00001 -0.00007 -0.00099 -0.00106 3.13990 D60 -0.00039 0.00000 -0.00012 -0.00043 -0.00055 -0.00094 D61 0.00117 -0.00001 0.00002 -0.00052 -0.00050 0.00068 D62 -3.14017 0.00000 -0.00003 0.00004 0.00001 -3.14016 D63 -3.13936 0.00000 0.00009 0.00073 0.00082 -3.13854 D64 0.00111 0.00001 0.00009 0.00082 0.00091 0.00202 D65 0.00039 0.00000 -0.00001 0.00025 0.00025 0.00064 D66 3.14086 0.00001 -0.00001 0.00034 0.00033 3.14120 D67 -0.00167 0.00001 -0.00003 0.00048 0.00045 -0.00122 D68 3.14135 0.00001 -0.00002 0.00024 0.00022 3.14157 D69 3.13968 0.00000 0.00002 -0.00008 -0.00005 3.13962 D70 -0.00049 -0.00001 0.00003 -0.00031 -0.00028 -0.00077 D71 0.00057 0.00000 0.00001 -0.00015 -0.00013 0.00044 D72 -3.14060 -0.00001 0.00001 -0.00026 -0.00024 -3.14084 D73 3.14074 0.00000 0.00000 0.00009 0.00009 3.14083 D74 -0.00043 0.00000 0.00001 -0.00002 -0.00002 -0.00045 D75 0.00096 0.00000 0.00000 -0.00011 -0.00011 0.00085 D76 -3.14130 0.00000 0.00000 -0.00015 -0.00015 -3.14145 D77 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D78 -0.00013 0.00000 0.00000 -0.00004 -0.00004 -0.00017 D79 -0.00145 0.00000 -0.00001 0.00006 0.00005 -0.00140 D80 3.14125 0.00000 -0.00001 -0.00003 -0.00004 3.14121 D81 3.14080 0.00000 0.00000 0.00009 0.00009 3.14089 D82 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028845 0.001800 NO RMS Displacement 0.005601 0.001200 NO Predicted change in Energy=-3.062871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060829 -0.011421 -0.155428 2 6 0 0.229479 0.682847 0.978344 3 6 0 1.324186 0.500525 2.022880 4 1 0 2.295906 0.751949 1.563629 5 6 0 1.388906 -0.930639 2.601580 6 1 0 1.586568 -1.682554 1.830818 7 1 0 2.177760 -1.014267 3.358121 8 1 0 0.438432 -1.199956 3.076915 9 14 0 1.164374 1.804106 3.422902 10 6 0 -0.430850 1.533575 4.409253 11 1 0 -0.545481 2.286546 5.198026 12 1 0 -1.308394 1.608956 3.756140 13 1 0 -0.461190 0.546102 4.883925 14 6 0 1.148008 3.540231 2.660652 15 1 0 1.045703 4.305676 3.438934 16 1 0 2.075912 3.748418 2.114705 17 1 0 0.316826 3.665849 1.956899 18 6 0 2.664479 1.651226 4.572034 19 6 0 3.968764 1.840425 4.074657 20 6 0 5.088846 1.735450 4.899651 21 6 0 4.931320 1.437452 6.254949 22 6 0 3.650709 1.246067 6.774099 23 6 0 2.534982 1.351624 5.940170 24 1 0 1.547326 1.197687 6.368712 25 1 0 3.519248 1.013877 7.828170 26 1 0 5.801617 1.355503 6.901176 27 1 0 6.083368 1.886816 4.487047 28 1 0 4.118804 2.075534 3.022079 29 6 0 0.991431 -1.030237 -0.754170 30 1 0 0.580491 -2.047044 -0.679212 31 1 0 1.139508 -0.831656 -1.823537 32 1 0 1.974270 -1.029365 -0.274612 33 1 0 -0.827120 0.208379 -0.750020 34 1 0 -0.560431 1.398960 1.211974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340107 0.000000 3 C 2.569666 1.524034 0.000000 4 H 2.921208 2.148826 1.103796 0.000000 5 C 3.195285 2.565639 1.545093 2.175108 0.000000 6 H 3.010936 2.857188 2.207162 2.549776 1.094770 7 H 4.222809 3.512739 2.192271 2.520651 1.096192 8 H 3.464569 2.827121 2.187964 3.090337 1.096301 9 Si 4.161537 2.847299 1.919616 2.417498 2.864229 10 C 4.844076 3.595957 3.137215 4.017924 3.556900 11 H 5.857280 4.580189 4.094762 4.861822 4.564390 12 H 4.449804 3.307398 3.341151 4.304945 3.880461 13 H 5.096902 3.968537 3.372717 4.320685 3.288269 14 C 4.661169 3.440712 3.110885 3.208683 4.477745 15 H 5.703221 4.454842 4.069636 4.208176 5.313938 16 H 4.832230 3.754778 3.335016 3.054653 4.754219 17 H 4.248502 3.140621 3.322410 3.544324 4.763683 18 C 5.647326 4.447651 3.101401 3.161495 3.489384 19 C 6.049372 4.990931 3.605401 3.207569 4.062563 20 C 7.340731 6.332303 4.896276 4.460586 5.106732 21 C 8.180088 7.107693 5.639119 5.424372 5.612812 22 C 7.904863 6.753726 5.342530 5.406352 5.221466 23 C 6.718306 5.512017 4.187549 4.423899 4.203379 24 H 6.799706 5.572957 4.407049 4.883429 4.329682 25 H 8.760692 7.606068 6.227618 6.388243 5.969651 26 H 9.198955 8.159726 6.676537 6.414335 6.571528 27 H 7.837529 6.930264 5.535679 4.917232 5.790597 28 H 5.560494 4.609043 3.359902 2.683637 4.082430 29 C 1.504160 2.552808 3.188410 3.201567 3.380676 30 H 2.165216 3.212943 3.787412 3.975845 3.558580 31 H 2.149168 3.312462 4.074768 3.913816 4.433245 32 H 2.170639 2.746973 2.835779 2.579857 2.936815 33 H 1.091011 2.080568 3.521710 3.924504 4.176285 34 H 2.060322 1.091494 2.239762 2.949737 3.340352 6 7 8 9 10 6 H 0.000000 7 H 1.768833 0.000000 8 H 1.761782 1.771671 0.000000 9 Si 3.856135 2.995726 3.109837 0.000000 10 C 4.589313 3.794894 3.162747 1.894944 0.000000 11 H 5.624720 4.657967 4.197963 2.511458 1.096480 12 H 4.787662 4.380980 3.376794 2.502741 1.096505 13 H 4.299033 3.424454 2.668956 2.521829 1.096056 14 C 5.306453 4.721261 4.811045 1.896160 3.094683 15 H 6.223943 5.439658 5.550840 2.504435 3.287289 16 H 5.460357 4.923375 5.300339 2.514484 4.056393 17 H 5.498505 5.227809 4.994526 2.516663 3.334614 18 C 4.448624 2.969064 3.914066 1.895836 3.101838 19 C 4.808435 3.445343 4.764730 2.879358 4.422975 20 C 5.776369 4.290884 5.793559 4.193683 5.545113 21 C 6.363548 4.688778 6.102611 4.727029 5.671746 22 C 6.105205 4.352884 5.474571 4.209963 4.725916 23 C 5.195431 3.520232 4.370849 2.901714 3.342599 24 H 5.374924 3.788647 4.220695 3.031863 2.804546 25 H 6.853774 5.088644 6.080042 5.057300 5.249986 26 H 7.259818 5.594765 7.065345 5.814091 6.714539 27 H 6.325912 4.994451 6.586497 5.033463 6.524252 28 H 4.685568 3.664348 4.927167 2.993825 4.787204 29 C 2.731642 4.280019 3.874510 5.050874 5.937756 30 H 2.728606 4.462953 3.853080 5.656819 6.303659 31 H 3.778651 5.287806 4.964029 5.871369 6.848942 32 H 2.238259 3.638459 3.690614 4.728223 5.855925 33 H 4.007773 5.234595 4.269715 4.891387 5.341467 34 H 3.806350 4.234064 3.351134 2.833248 3.202734 11 12 13 14 15 11 H 0.000000 12 H 1.766408 0.000000 13 H 1.770568 1.766157 0.000000 14 C 3.298166 3.311167 4.061683 0.000000 15 H 3.114990 3.593702 4.300363 1.096400 0.000000 16 H 4.302980 4.327254 4.935614 1.096542 1.767893 17 H 3.626425 3.179531 4.348059 1.096318 1.771177 18 C 3.331568 4.056007 3.329923 3.085678 3.309147 19 C 4.673263 5.291826 4.685582 3.584050 3.876324 20 C 5.669072 6.499869 5.676064 4.878581 5.008668 21 C 5.642110 6.723652 5.635014 5.626198 5.590587 22 C 4.601589 5.816568 4.579348 5.333587 5.222125 23 C 3.303651 4.428063 3.277433 4.179586 4.147355 24 H 2.633621 3.892276 2.581336 4.404165 4.300560 25 H 5.005933 6.343632 4.973056 6.221614 6.018285 26 H 6.637260 7.778673 6.629268 6.664170 6.580985 27 H 6.678841 7.433006 6.692255 5.516093 5.685727 28 H 5.151197 5.496455 5.175131 3.331906 3.819850 29 C 6.985111 5.709416 6.031837 5.707425 6.786533 30 H 7.388486 6.050336 6.225591 6.534096 7.585024 31 H 7.865412 6.563658 7.032104 6.262701 7.354901 32 H 6.877076 5.829544 5.918113 5.493605 6.566226 33 H 6.306928 4.743281 5.655908 5.160916 6.151637 34 H 4.083704 2.660137 3.771000 3.098786 3.998501 16 17 18 19 20 16 H 0.000000 17 H 1.768079 0.000000 18 C 3.283762 4.050817 0.000000 19 C 3.326370 4.599318 1.408665 0.000000 20 C 4.570091 5.929453 2.447852 1.395069 0.000000 21 C 5.534938 6.688239 2.831337 2.417141 1.396585 22 C 5.518306 6.338418 2.446608 2.782338 2.412735 23 C 4.537571 5.112955 1.406530 2.403081 2.784282 24 H 4.988206 5.202889 2.163742 3.396933 3.871652 25 H 6.496507 7.194462 3.426260 3.869638 3.400078 26 H 6.520523 7.737346 3.918416 3.403485 2.158357 27 H 5.015304 6.543670 3.428050 2.154941 1.087303 28 H 2.792003 4.256613 2.167363 1.088903 2.140541 29 C 5.678211 5.464266 6.193366 6.357891 7.510228 30 H 6.605273 6.297281 6.752466 7.013706 8.109021 31 H 6.112583 5.932626 7.028056 7.066357 8.209053 32 H 5.342881 5.456354 5.581393 5.579413 6.642122 33 H 5.400566 4.537634 6.526663 6.995826 8.321621 34 H 3.644884 2.542298 4.664085 5.376193 6.754740 21 22 23 24 25 21 C 0.000000 22 C 1.395030 0.000000 23 C 2.418448 1.396935 0.000000 24 H 3.394384 2.142638 1.087570 0.000000 25 H 2.156012 1.087318 2.155782 2.460138 0.000000 26 H 1.087080 2.157436 3.405063 4.290386 2.487013 27 H 2.157457 3.399852 3.871569 4.958955 4.301144 28 H 3.393933 3.871018 3.398205 4.310808 4.958336 29 C 8.410705 8.302298 7.271176 7.483856 9.177408 30 H 8.896854 8.707621 7.693322 7.818969 9.506896 31 H 9.208074 9.194694 8.184694 8.449703 10.110618 32 H 7.580534 7.594233 6.678850 7.019672 8.498051 33 H 9.150948 8.817035 7.574258 7.569218 9.650134 34 H 7.456032 6.978131 5.651519 5.574504 7.782423 26 27 28 29 30 26 H 0.000000 27 H 2.487910 0.000000 28 H 4.289254 2.457897 0.000000 29 C 9.350613 7.868124 5.803992 0.000000 30 H 9.813244 8.511589 6.573801 1.099267 0.000000 31 H 10.131117 8.464946 6.388110 1.097682 1.760440 32 H 8.475147 6.932691 5.010748 1.093594 1.772566 33 H 10.188074 8.831697 6.494395 2.200299 2.659571 34 H 8.534903 7.423219 5.062556 3.489269 4.093071 31 32 33 34 31 H 0.000000 32 H 1.770617 0.000000 33 H 2.470169 3.099324 0.000000 34 H 4.132767 3.812009 2.310417 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0355958 0.3257321 0.2986483 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3070110979 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001304 0.000708 -0.000406 Rot= 1.000000 -0.000040 0.000067 -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) = -796.934189712 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 0.002673457 0.003056887 -0.002205576 2 6 -0.003932563 -0.005751079 0.003146928 3 6 0.000734786 0.007185497 0.000363412 4 1 0.000517615 -0.004459576 -0.001322605 5 6 -0.000008586 -0.000025012 0.000038013 6 1 -0.000002770 -0.000001651 -0.000007520 7 1 -0.000008860 -0.000001536 -0.000000443 8 1 -0.000003616 -0.000010150 0.000006548 9 14 0.000008715 -0.000000404 0.000014391 10 6 0.000010331 0.000016115 0.000016419 11 1 0.000001771 0.000006572 -0.000013530 12 1 0.000001386 0.000003775 -0.000015636 13 1 -0.000010960 0.000005768 -0.000004061 14 6 0.000005754 0.000006766 0.000008297 15 1 0.000006176 0.000003724 -0.000009858 16 1 0.000004157 0.000002198 -0.000009113 17 1 0.000003510 -0.000005382 -0.000008420 18 6 0.000009286 0.000007996 -0.000017861 19 6 0.000001189 -0.000008095 0.000008918 20 6 0.000000797 -0.000000271 -0.000002712 21 6 -0.000006645 -0.000001358 0.000003515 22 6 0.000004256 0.000002883 0.000001372 23 6 -0.000009613 0.000002812 0.000008240 24 1 0.000002225 0.000007107 -0.000004317 25 1 -0.000002549 0.000005593 0.000001952 26 1 -0.000001937 -0.000000868 0.000002874 27 1 0.000000359 -0.000006585 0.000000487 28 1 0.000001859 -0.000002569 -0.000001212 29 6 -0.000022769 -0.000012432 -0.000005323 30 1 -0.000009748 -0.000001048 0.000003639 31 1 0.000006866 -0.000013860 0.000000736 32 1 0.000007662 -0.000017687 -0.000001290 33 1 0.000005834 0.000003047 -0.000009100 34 1 0.000012624 0.000002824 0.000012834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007185497 RMS 0.001228803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657136 RMS 0.000438723 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= -3.34D-06 DEPred=-3.06D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 9.9090D-01 1.3115D-01 Trust test= 1.09D+00 RLast= 4.37D-02 DXMaxT set to 5.89D-01 ITU= 1 1 0 Eigenvalues --- 0.00080 0.00095 0.00162 0.00187 0.00247 Eigenvalues --- 0.00290 0.01047 0.01440 0.01938 0.01979 Eigenvalues --- 0.02073 0.02116 0.02141 0.02143 0.02156 Eigenvalues --- 0.02175 0.02477 0.02918 0.03067 0.03281 Eigenvalues --- 0.03866 0.04106 0.04359 0.04819 0.05253 Eigenvalues --- 0.05369 0.05495 0.05584 0.05652 0.05849 Eigenvalues --- 0.07007 0.07173 0.08978 0.11769 0.12680 Eigenvalues --- 0.13477 0.13803 0.15059 0.15306 0.15665 Eigenvalues --- 0.15966 0.15991 0.15995 0.15999 0.16001 Eigenvalues --- 0.16003 0.16010 0.16035 0.16100 0.16198 Eigenvalues --- 0.16327 0.16358 0.16540 0.17108 0.17444 Eigenvalues --- 0.18653 0.19687 0.19817 0.19985 0.20425 Eigenvalues --- 0.21806 0.22023 0.22038 0.23471 0.26402 Eigenvalues --- 0.28878 0.32058 0.32669 0.33779 0.33819 Eigenvalues --- 0.33891 0.34053 0.34077 0.34096 0.34101 Eigenvalues --- 0.34107 0.34169 0.34296 0.34472 0.34617 Eigenvalues --- 0.34670 0.34737 0.34990 0.35078 0.35123 Eigenvalues --- 0.35126 0.35152 0.35194 0.41342 0.41409 Eigenvalues --- 0.44665 0.45536 0.46256 0.46338 0.59537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.12096237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09962 -0.09962 Iteration 1 RMS(Cart)= 0.00094033 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53244 -0.00002 0.00001 -0.00007 -0.00006 2.53238 R2 2.84245 0.00001 0.00001 0.00002 0.00003 2.84248 R3 2.06171 0.00000 0.00000 0.00001 0.00001 2.06172 R4 2.88001 -0.00006 -0.00009 -0.00009 -0.00018 2.87983 R5 2.06263 0.00000 0.00000 -0.00001 -0.00001 2.06262 R6 2.08587 -0.00001 -0.00001 -0.00002 -0.00003 2.08584 R7 2.91980 0.00004 0.00000 0.00017 0.00017 2.91997 R8 3.62755 0.00001 0.00002 0.00009 0.00011 3.62766 R9 2.06882 0.00001 0.00002 0.00001 0.00002 2.06884 R10 2.07150 -0.00001 0.00001 -0.00003 -0.00002 2.07149 R11 2.07171 0.00000 0.00000 0.00000 0.00001 2.07172 R12 3.58093 -0.00001 -0.00002 0.00000 -0.00002 3.58090 R13 3.58322 0.00000 0.00002 0.00001 0.00003 3.58326 R14 3.58261 0.00000 -0.00001 0.00001 -0.00001 3.58260 R15 2.07205 -0.00001 0.00000 -0.00002 -0.00003 2.07202 R16 2.07209 0.00001 0.00000 0.00002 0.00002 2.07211 R17 2.07125 0.00000 0.00000 0.00000 0.00000 2.07124 R18 2.07190 0.00000 0.00001 -0.00001 0.00000 2.07189 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07174 0.00000 0.00000 0.00002 0.00001 2.07175 R21 2.66199 0.00000 0.00000 -0.00001 -0.00001 2.66198 R22 2.65796 0.00001 0.00000 0.00002 0.00002 2.65798 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05773 0.00000 0.00001 0.00000 0.00000 2.05773 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63623 0.00000 0.00000 -0.00001 -0.00001 2.63622 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 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05521 -0.00001 -0.00001 -0.00001 -0.00002 2.05519 R32 2.07731 0.00000 0.00000 -0.00002 -0.00001 2.07730 R33 2.07432 0.00000 0.00000 0.00001 0.00001 2.07433 R34 2.06659 0.00001 -0.00001 0.00003 0.00002 2.06661 A1 2.22662 0.00006 0.00012 0.00018 0.00030 2.22692 A2 2.04781 -0.00002 -0.00005 -0.00008 -0.00012 2.04769 A3 2.00761 -0.00003 -0.00006 -0.00010 -0.00016 2.00745 A4 2.22467 0.00010 0.00014 0.00016 0.00030 2.22497 A5 2.01519 0.00013 0.00004 -0.00007 -0.00003 2.01516 A6 2.03937 -0.00008 -0.00013 -0.00007 -0.00020 2.03917 A7 1.89646 0.00004 0.00002 -0.00001 0.00001 1.89647 A8 1.97970 -0.00040 0.00001 0.00006 0.00007 1.97977 A9 1.93780 0.00047 -0.00002 -0.00001 -0.00003 1.93777 A10 1.90704 -0.00120 -0.00017 0.00005 -0.00012 1.90692 A11 1.79472 0.00126 0.00022 -0.00003 0.00019 1.79491 A12 1.93835 -0.00006 -0.00005 -0.00006 -0.00011 1.93824 A13 1.96065 -0.00002 0.00000 -0.00008 -0.00008 1.96057 A14 1.93831 0.00000 -0.00002 0.00002 0.00000 1.93831 A15 1.93224 0.00002 0.00007 0.00008 0.00015 1.93239 A16 1.87923 0.00000 -0.00001 -0.00002 -0.00003 1.87920 A17 1.86823 0.00000 -0.00002 -0.00001 -0.00003 1.86820 A18 1.88171 -0.00001 -0.00002 0.00001 0.00000 1.88171 A19 1.93132 -0.00001 -0.00004 -0.00016 -0.00020 1.93111 A20 1.90636 0.00001 0.00005 -0.00001 0.00004 1.90640 A21 1.89804 0.00000 0.00001 0.00019 0.00021 1.89825 A22 1.90996 -0.00001 -0.00002 -0.00013 -0.00015 1.90981 A23 1.91675 0.00001 0.00004 0.00006 0.00010 1.91685 A24 1.90110 0.00000 -0.00005 0.00006 0.00002 1.90111 A25 1.94380 0.00000 0.00005 0.00001 0.00006 1.94386 A26 1.93251 -0.00002 -0.00008 -0.00013 -0.00021 1.93230 A27 1.95773 0.00001 0.00002 0.00010 0.00012 1.95784 A28 1.87297 0.00001 0.00002 0.00001 0.00004 1.87301 A29 1.87995 0.00000 0.00001 0.00006 0.00007 1.88002 A30 1.87311 0.00000 -0.00002 -0.00005 -0.00007 1.87304 A31 1.93336 0.00001 -0.00006 0.00010 0.00004 1.93340 A32 1.94623 0.00001 0.00002 0.00007 0.00010 1.94633 A33 1.94927 -0.00001 0.00005 -0.00016 -0.00011 1.94917 A34 1.87531 0.00000 -0.00001 0.00001 0.00001 1.87532 A35 1.88066 0.00000 -0.00001 0.00001 -0.00001 1.88066 A36 1.87570 0.00000 0.00000 -0.00004 -0.00003 1.87567 A37 2.10341 0.00001 0.00000 0.00007 0.00007 2.10347 A38 2.13402 -0.00001 0.00000 -0.00006 -0.00006 2.13396 A39 2.04575 0.00000 0.00000 -0.00001 0.00000 2.04575 A40 2.12291 0.00000 0.00000 0.00001 0.00000 2.12291 A41 2.09195 0.00000 0.00000 -0.00001 -0.00001 2.09195 A42 2.06832 0.00000 0.00000 0.00001 0.00001 2.06833 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A45 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A46 2.08743 0.00000 0.00000 0.00001 0.00001 2.08744 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A49 2.09516 0.00000 0.00000 0.00000 -0.00001 2.09516 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09098 0.00000 -0.00001 -0.00001 -0.00001 2.09097 A54 2.07077 0.00000 0.00001 0.00001 0.00001 2.07078 A55 1.94776 -0.00002 0.00003 -0.00016 -0.00013 1.94763 A56 1.92699 0.00001 -0.00003 0.00008 0.00005 1.92704 A57 1.96160 0.00002 0.00002 0.00015 0.00018 1.96178 A58 1.85897 0.00000 -0.00002 -0.00002 -0.00004 1.85893 A59 1.88263 0.00000 -0.00002 0.00001 -0.00001 1.88263 A60 1.88160 -0.00001 0.00001 -0.00008 -0.00006 1.88154 D1 -0.13269 0.00094 0.00061 0.00047 0.00108 -0.13161 D2 3.10810 -0.00090 0.00012 0.00013 0.00025 3.10836 D3 3.06309 0.00094 0.00030 0.00044 0.00075 3.06384 D4 0.02070 -0.00091 -0.00019 0.00011 -0.00008 0.02062 D5 1.90842 0.00000 -0.00153 0.00146 -0.00007 1.90835 D6 -2.31079 0.00000 -0.00155 0.00139 -0.00016 -2.31095 D7 -0.20922 0.00000 -0.00154 0.00145 -0.00009 -0.20931 D8 -1.28630 0.00001 -0.00122 0.00149 0.00026 -1.28604 D9 0.77768 0.00000 -0.00125 0.00141 0.00016 0.77784 D10 2.87925 0.00001 -0.00124 0.00147 0.00024 2.87949 D11 1.13446 -0.00366 0.00000 0.00000 0.00000 1.13446 D12 -0.99006 -0.00190 0.00020 -0.00010 0.00010 -0.98996 D13 3.09604 -0.00188 0.00027 -0.00005 0.00022 3.09625 D14 -2.10752 -0.00178 0.00051 0.00034 0.00085 -2.10667 D15 2.05114 -0.00002 0.00070 0.00024 0.00095 2.05209 D16 -0.14594 0.00000 0.00077 0.00029 0.00106 -0.14488 D17 1.05069 -0.00045 0.00027 -0.00013 0.00014 1.05083 D18 -3.12666 -0.00045 0.00024 -0.00021 0.00003 -3.12663 D19 -1.03686 -0.00044 0.00025 -0.00012 0.00013 -1.03674 D20 -1.06792 0.00063 0.00036 -0.00019 0.00016 -1.06775 D21 1.03791 0.00062 0.00033 -0.00027 0.00006 1.03798 D22 3.12772 0.00063 0.00034 -0.00018 0.00015 3.12787 D23 -3.03570 -0.00018 0.00022 -0.00015 0.00006 -3.03564 D24 -0.92987 -0.00018 0.00019 -0.00023 -0.00004 -0.92991 D25 1.15993 -0.00018 0.00020 -0.00014 0.00005 1.15998 D26 1.14917 -0.00039 -0.00003 -0.00027 -0.00031 1.14887 D27 -0.95453 -0.00038 -0.00002 0.00000 -0.00002 -0.95455 D28 -3.02725 -0.00038 0.00000 -0.00018 -0.00018 -3.02743 D29 -3.10863 0.00055 0.00010 -0.00031 -0.00021 -3.10884 D30 1.07085 0.00056 0.00012 -0.00004 0.00008 1.07093 D31 -1.00187 0.00056 0.00014 -0.00022 -0.00008 -1.00196 D32 -1.07073 -0.00018 0.00000 -0.00029 -0.00029 -1.07103 D33 3.10875 -0.00017 0.00001 -0.00002 -0.00001 3.10875 D34 1.03603 -0.00017 0.00003 -0.00020 -0.00017 1.03586 D35 -3.11874 0.00001 0.00044 0.00030 0.00075 -3.11800 D36 -1.03615 0.00000 0.00046 0.00024 0.00070 -1.03545 D37 1.05584 0.00000 0.00038 0.00015 0.00054 1.05638 D38 -1.01719 0.00000 0.00047 0.00010 0.00057 -1.01662 D39 1.06541 0.00000 0.00048 0.00004 0.00052 1.06593 D40 -3.12579 0.00000 0.00041 -0.00005 0.00036 -3.12543 D41 1.06885 0.00000 0.00043 0.00013 0.00056 1.06940 D42 -3.13175 0.00000 0.00044 0.00007 0.00051 -3.13124 D43 -1.03976 -0.00001 0.00037 -0.00002 0.00035 -1.03941 D44 3.13018 -0.00001 0.00042 -0.00050 -0.00008 3.13010 D45 -1.06530 0.00000 0.00039 -0.00037 0.00002 -1.06529 D46 1.03369 -0.00001 0.00044 -0.00047 -0.00003 1.03366 D47 1.01347 0.00000 0.00045 -0.00021 0.00024 1.01370 D48 3.10117 0.00001 0.00041 -0.00008 0.00034 3.10150 D49 -1.08302 0.00000 0.00047 -0.00018 0.00029 -1.08274 D50 -1.08218 0.00000 0.00044 -0.00024 0.00020 -1.08198 D51 1.00552 0.00000 0.00040 -0.00011 0.00030 1.00582 D52 3.10451 0.00000 0.00046 -0.00021 0.00025 3.10476 D53 1.04900 0.00000 -0.00036 0.00089 0.00054 1.04954 D54 -2.09509 0.00000 -0.00041 0.00087 0.00046 -2.09462 D55 -3.11847 0.00000 -0.00037 0.00085 0.00048 -3.11799 D56 0.02063 0.00000 -0.00043 0.00083 0.00040 0.02102 D57 -1.02703 0.00000 -0.00040 0.00076 0.00036 -1.02666 D58 2.11207 0.00000 -0.00045 0.00074 0.00029 2.11236 D59 3.13990 0.00000 -0.00011 0.00005 -0.00006 3.13984 D60 -0.00094 0.00000 -0.00005 0.00001 -0.00004 -0.00098 D61 0.00068 0.00000 -0.00005 0.00007 0.00002 0.00070 D62 -3.14016 0.00000 0.00000 0.00003 0.00003 -3.14013 D63 -3.13854 0.00000 0.00008 -0.00002 0.00006 -3.13848 D64 0.00202 0.00000 0.00009 -0.00002 0.00007 0.00209 D65 0.00064 0.00000 0.00002 -0.00004 -0.00001 0.00062 D66 3.14120 0.00000 0.00003 -0.00004 -0.00001 3.14119 D67 -0.00122 0.00000 0.00004 -0.00006 -0.00002 -0.00124 D68 3.14157 0.00000 0.00002 -0.00004 -0.00002 3.14155 D69 3.13962 0.00000 -0.00001 -0.00002 -0.00003 3.13959 D70 -0.00077 0.00000 -0.00003 -0.00001 -0.00003 -0.00081 D71 0.00044 0.00000 -0.00001 0.00002 0.00001 0.00045 D72 -3.14084 0.00000 -0.00002 0.00004 0.00001 -3.14083 D73 3.14083 0.00000 0.00001 0.00000 0.00001 3.14085 D74 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D75 0.00085 0.00000 -0.00001 0.00001 0.00000 0.00085 D76 -3.14145 0.00000 -0.00001 0.00002 0.00000 -3.14144 D77 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14106 D78 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D79 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D80 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D81 3.14089 0.00000 0.00001 -0.00001 0.00000 3.14089 D82 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005467 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-1.072338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060622 -0.011148 -0.155462 2 6 0 0.229817 0.682929 0.978307 3 6 0 1.324607 0.500593 2.022614 4 1 0 2.296263 0.751920 1.563212 5 6 0 1.389499 -0.930638 2.601371 6 1 0 1.587214 -1.682493 1.830545 7 1 0 2.178453 -1.014194 3.357801 8 1 0 0.439132 -1.200189 3.076796 9 14 0 1.164826 1.804076 3.422810 10 6 0 -0.430605 1.533342 4.408748 11 1 0 -0.545842 2.286556 5.197178 12 1 0 -1.307840 1.608203 3.755142 13 1 0 -0.460927 0.546000 4.883696 14 6 0 1.148242 3.540314 2.660776 15 1 0 1.045871 4.305679 3.439125 16 1 0 2.076031 3.748734 2.114722 17 1 0 0.316959 3.665834 1.957115 18 6 0 2.664771 1.651312 4.572161 19 6 0 3.969104 1.841231 4.075202 20 6 0 5.089013 1.736401 4.900447 21 6 0 4.931253 1.437844 6.255596 22 6 0 3.650591 1.245749 6.774347 23 6 0 2.535038 1.351159 5.940164 24 1 0 1.547334 1.196665 6.368375 25 1 0 3.518957 1.013122 7.828301 26 1 0 5.801412 1.356015 6.902026 27 1 0 6.083581 1.888310 4.488153 28 1 0 4.119315 2.076811 3.022752 29 6 0 0.989922 -1.031094 -0.754345 30 1 0 0.577598 -2.047334 -0.679385 31 1 0 1.138144 -0.832709 -1.823734 32 1 0 1.972860 -1.031619 -0.274972 33 1 0 -0.827162 0.209514 -0.749989 34 1 0 -0.559467 1.399750 1.211862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340075 0.000000 3 C 2.569737 1.523938 0.000000 4 H 2.921336 2.148738 1.103781 0.000000 5 C 3.195544 2.565695 1.545183 2.175085 0.000000 6 H 3.011329 2.857281 2.207197 2.549625 1.094783 7 H 4.223071 3.512748 2.192341 2.520633 1.096183 8 H 3.464762 2.827295 2.188155 3.090405 1.096305 9 Si 4.161531 2.847246 1.919674 2.417704 2.864245 10 C 4.843424 3.595453 3.137032 4.017898 3.556766 11 H 5.856449 4.579534 4.094643 4.861932 4.564438 12 H 4.448349 3.306257 3.340394 4.304340 3.879760 13 H 5.096620 3.968367 3.372830 4.320893 3.288396 14 C 4.661222 3.440764 3.110990 3.209009 4.477850 15 H 5.703224 4.454872 4.069751 4.208531 5.314031 16 H 4.832425 3.754878 3.335198 3.055088 4.754437 17 H 4.248398 3.140603 3.322408 3.544531 4.763713 18 C 5.647635 4.447758 3.101674 3.162037 3.489526 19 C 6.050294 4.991461 3.606077 3.208596 4.063225 20 C 7.341721 6.332833 4.896928 4.461591 5.107372 21 C 8.180727 7.107966 5.639546 5.425139 5.613117 22 C 7.905057 6.753706 5.342699 5.406848 5.221391 23 C 6.718279 5.511860 4.187578 4.424230 4.203141 24 H 6.799233 5.572487 4.406786 4.883471 4.329047 25 H 8.760689 7.605911 6.227669 6.388626 5.969388 26 H 9.199671 8.160034 6.676990 6.415133 6.571863 27 H 7.838823 6.930982 5.536468 4.918377 5.791443 28 H 5.561799 4.609865 3.360824 2.684979 4.083406 29 C 1.504178 2.552982 3.188978 3.202614 3.380915 30 H 2.165136 3.212978 3.788238 3.977295 3.559431 31 H 2.149220 3.312650 4.075151 3.914549 4.433320 32 H 2.170783 2.747468 2.836689 2.581573 2.936640 33 H 1.091015 2.080465 3.521671 3.924397 4.176739 34 H 2.060271 1.091490 2.239539 2.949292 3.340645 6 7 8 9 10 6 H 0.000000 7 H 1.768813 0.000000 8 H 1.761775 1.771665 0.000000 9 Si 3.856149 2.995716 3.109979 0.000000 10 C 4.589152 3.794945 3.162709 1.894933 0.000000 11 H 5.624722 4.658330 4.198045 2.511484 1.096464 12 H 4.786867 4.380535 3.376260 2.502576 1.096516 13 H 4.299162 3.424747 2.669114 2.521907 1.096055 14 C 5.306571 4.721305 4.811265 1.896178 3.094527 15 H 6.224049 5.439706 5.551035 2.504482 3.287249 16 H 5.460580 4.923537 5.300648 2.514575 4.056322 17 H 5.498561 5.227786 4.994677 2.516601 3.334199 18 C 4.448802 2.969191 3.914159 1.895832 3.101930 19 C 4.809212 3.445946 4.765265 2.879405 4.423063 20 C 5.777174 4.291490 5.794019 4.193714 5.545195 21 C 6.363975 4.689095 6.102716 4.727026 5.671815 22 C 6.105187 4.352852 5.474300 4.209936 4.725985 23 C 5.195227 3.520035 4.370477 2.901670 3.342673 24 H 5.374295 3.788108 4.219895 3.031767 2.804592 25 H 6.853543 5.088450 6.079544 5.057261 5.250049 26 H 7.260297 5.595109 7.065451 5.814089 6.714604 27 H 6.326993 4.995222 6.587151 5.033508 6.524333 28 H 4.686712 3.665176 4.928022 2.993900 4.787287 29 C 2.731800 4.280495 3.874223 5.051476 5.937319 30 H 2.729868 4.464189 3.853015 5.657403 6.302920 31 H 3.778565 5.288051 4.963754 5.871931 6.848576 32 H 2.237311 3.638628 3.689862 4.729448 5.856014 33 H 4.008498 5.234990 4.270252 4.891104 5.340632 34 H 3.806735 4.234192 3.351845 2.832836 3.202270 11 12 13 14 15 11 H 0.000000 12 H 1.766429 0.000000 13 H 1.770597 1.766117 0.000000 14 C 3.297751 3.311046 4.061614 0.000000 15 H 3.114668 3.593911 4.300280 1.096399 0.000000 16 H 4.302757 4.327059 4.935674 1.096544 1.767897 17 H 3.625581 3.179107 4.347798 1.096323 1.771176 18 C 3.331999 4.055985 3.329978 3.085705 3.309119 19 C 4.673530 5.291775 4.685772 3.583957 3.876002 20 C 5.669420 6.499838 5.676194 4.878515 5.008358 21 C 5.642618 6.723658 5.634989 5.626214 5.590455 22 C 4.602260 5.816616 4.579170 5.333690 5.222207 23 C 3.304364 4.428104 3.277226 4.179711 4.147530 24 H 2.634569 3.892348 2.580843 4.404345 4.300923 25 H 5.006699 6.343715 4.972764 6.221760 6.018468 26 H 6.637774 7.778685 6.629228 6.664184 6.580834 27 H 6.679114 7.432958 6.692446 5.515976 5.685302 28 H 5.151293 5.496363 5.175434 3.331688 3.819330 29 C 6.984698 5.707984 6.031559 5.708405 6.787449 30 H 7.387740 6.048376 6.225093 6.534839 7.585656 31 H 7.865038 6.562373 7.031890 6.263726 7.355897 32 H 6.877395 5.828677 5.918113 5.495560 6.568148 33 H 6.305715 4.741686 5.655595 5.160404 6.151056 34 H 4.082812 2.659283 3.771069 3.098005 3.997778 16 17 18 19 20 16 H 0.000000 17 H 1.768063 0.000000 18 C 3.284022 4.050800 0.000000 19 C 3.326526 4.599307 1.408660 0.000000 20 C 4.570318 5.929453 2.447849 1.395068 0.000000 21 C 5.535282 6.688242 2.831336 2.417141 1.396587 22 C 5.518721 6.338426 2.446620 2.782344 2.412737 23 C 4.537958 5.112952 1.406541 2.403082 2.784280 24 H 4.988601 5.202868 2.163736 3.396922 3.871643 25 H 6.496968 7.194477 3.426276 3.869645 3.400080 26 H 6.520878 7.737353 3.918417 3.403487 2.158362 27 H 5.015457 6.543674 3.428044 2.154938 1.087303 28 H 2.791927 4.256582 2.167352 1.088903 2.140544 29 C 5.679608 5.464983 6.194521 6.360055 7.512539 30 H 6.606568 6.297568 6.753888 7.016363 8.111969 31 H 6.113975 5.933469 7.029112 7.068361 8.211230 32 H 5.345378 5.458048 5.583149 5.582317 6.645096 33 H 5.400110 4.536913 6.526688 6.996366 8.322256 34 H 3.644000 2.541390 4.663754 5.376018 6.754578 21 22 23 24 25 21 C 0.000000 22 C 1.395026 0.000000 23 C 2.418442 1.396937 0.000000 24 H 3.394376 2.142641 1.087562 0.000000 25 H 2.156008 1.087319 2.155789 2.460156 0.000000 26 H 1.087080 2.157426 3.405055 4.290379 2.486999 27 H 2.157460 3.399854 3.871567 4.958945 4.301144 28 H 3.393936 3.871025 3.398205 4.310793 4.958343 29 C 8.412433 8.303276 7.271793 7.483767 9.178053 30 H 8.899143 8.708950 7.694138 7.818877 9.507823 31 H 9.209705 9.195618 8.185274 8.449642 10.111238 32 H 7.582787 7.595662 6.679940 7.019999 8.499083 33 H 9.151304 8.817012 7.574028 7.568607 9.649953 34 H 7.455784 6.977790 5.651121 5.574001 7.782049 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.289261 2.457900 0.000000 29 C 9.352473 7.870964 5.806776 0.000000 30 H 9.815743 8.515198 6.577093 1.099260 0.000000 31 H 10.132891 8.467657 6.390706 1.097688 1.760415 32 H 8.477494 6.936236 5.014439 1.093602 1.772564 33 H 10.188513 8.832602 6.495230 2.200210 2.659266 34 H 8.534674 7.423130 5.062483 3.489352 4.092935 31 32 33 34 31 H 0.000000 32 H 1.770588 0.000000 33 H 2.470138 3.099383 0.000000 34 H 4.132868 3.812468 2.310234 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0358130 0.3256553 0.2986144 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2874697129 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000258 0.000005 0.000053 Rot= 1.000000 0.000001 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) = -796.934189836 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 0.002652108 0.003014124 -0.002232248 2 6 -0.003925726 -0.005676438 0.003136679 3 6 0.000757422 0.007110219 0.000426554 4 1 0.000523432 -0.004449827 -0.001322323 5 6 -0.000002385 -0.000013986 0.000010707 6 1 -0.000005318 0.000002072 0.000002030 7 1 -0.000005383 0.000000550 0.000003892 8 1 -0.000004372 0.000004236 0.000003181 9 14 0.000005995 -0.000000185 0.000002758 10 6 0.000003021 0.000007131 0.000003696 11 1 0.000000308 0.000009494 -0.000005710 12 1 0.000001802 0.000007639 -0.000007825 13 1 -0.000005828 0.000007839 -0.000001291 14 6 0.000005470 0.000002000 -0.000001139 15 1 0.000005931 0.000001700 -0.000007674 16 1 0.000005155 -0.000000151 -0.000006746 17 1 0.000005507 -0.000001959 -0.000006586 18 6 0.000004514 0.000003959 -0.000009374 19 6 0.000001299 -0.000007698 0.000002281 20 6 0.000000478 -0.000001555 -0.000000594 21 6 -0.000002009 -0.000000878 0.000001726 22 6 -0.000001246 0.000003190 -0.000000061 23 6 -0.000004765 0.000002317 0.000001524 24 1 -0.000001464 0.000007106 -0.000000886 25 1 -0.000003188 0.000005968 0.000001124 26 1 -0.000001569 -0.000000924 0.000001791 27 1 0.000000589 -0.000005771 0.000000917 28 1 0.000002553 -0.000003221 -0.000001040 29 6 -0.000006680 0.000002068 -0.000003292 30 1 -0.000008267 -0.000005670 0.000006086 31 1 0.000002018 -0.000009306 0.000003605 32 1 -0.000001416 -0.000010283 0.000002064 33 1 -0.000000177 -0.000004558 -0.000003383 34 1 0.000002191 0.000000796 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110219 RMS 0.001219571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646977 RMS 0.000437385 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= -1.24D-07 DEPred=-1.07D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.20D-03 DXMaxT set to 5.89D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00081 0.00095 0.00162 0.00191 0.00247 Eigenvalues --- 0.00290 0.01051 0.01445 0.01922 0.01976 Eigenvalues --- 0.02072 0.02115 0.02142 0.02143 0.02156 Eigenvalues --- 0.02175 0.02476 0.02904 0.03072 0.03247 Eigenvalues --- 0.03711 0.04069 0.04343 0.04821 0.05246 Eigenvalues --- 0.05366 0.05483 0.05573 0.05655 0.05838 Eigenvalues --- 0.07005 0.07168 0.08981 0.11653 0.12636 Eigenvalues --- 0.13488 0.13803 0.14808 0.15245 0.15640 Eigenvalues --- 0.15796 0.15969 0.15996 0.15998 0.16002 Eigenvalues --- 0.16004 0.16008 0.16029 0.16054 0.16196 Eigenvalues --- 0.16271 0.16318 0.16694 0.17065 0.17376 Eigenvalues --- 0.18591 0.19698 0.19818 0.19993 0.20384 Eigenvalues --- 0.21584 0.22009 0.22025 0.23475 0.25101 Eigenvalues --- 0.28526 0.32144 0.32639 0.33776 0.33829 Eigenvalues --- 0.33885 0.34060 0.34079 0.34092 0.34101 Eigenvalues --- 0.34105 0.34167 0.34314 0.34475 0.34601 Eigenvalues --- 0.34686 0.34737 0.34990 0.35079 0.35123 Eigenvalues --- 0.35126 0.35152 0.35193 0.41345 0.41408 Eigenvalues --- 0.44665 0.45536 0.46258 0.46336 0.59639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.06885677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29017 -0.31121 0.02104 Iteration 1 RMS(Cart)= 0.00023512 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 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 2.53238 0.00000 -0.00002 0.00002 0.00000 2.53237 R2 2.84248 0.00000 0.00001 -0.00003 -0.00002 2.84246 R3 2.06172 0.00000 0.00000 0.00001 0.00001 2.06173 R4 2.87983 -0.00001 -0.00003 -0.00002 -0.00005 2.87977 R5 2.06262 0.00000 0.00000 0.00001 0.00000 2.06262 R6 2.08584 0.00000 -0.00001 0.00000 0.00000 2.08584 R7 2.91997 0.00001 0.00005 -0.00001 0.00004 2.92001 R8 3.62766 0.00000 0.00003 -0.00003 0.00000 3.62766 R9 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R10 2.07149 0.00000 -0.00001 0.00000 0.00000 2.07148 R11 2.07172 0.00000 0.00000 0.00000 0.00000 2.07171 R12 3.58090 0.00000 0.00000 0.00000 0.00000 3.58091 R13 3.58326 0.00000 0.00001 0.00000 0.00001 3.58326 R14 3.58260 0.00000 0.00000 -0.00003 -0.00003 3.58258 R15 2.07202 0.00000 -0.00001 0.00000 -0.00001 2.07201 R16 2.07211 0.00000 0.00001 0.00000 0.00001 2.07212 R17 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R18 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R21 2.66198 0.00000 0.00000 0.00000 -0.00001 2.66198 R22 2.65798 0.00000 0.00001 0.00000 0.00001 2.65798 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 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 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07730 0.00000 0.00000 0.00001 0.00001 2.07731 R33 2.07433 0.00000 0.00000 0.00000 0.00001 2.07434 R34 2.06661 0.00000 0.00001 -0.00001 -0.00001 2.06660 A1 2.22692 0.00002 0.00006 0.00007 0.00013 2.22705 A2 2.04769 -0.00001 -0.00003 -0.00001 -0.00003 2.04766 A3 2.00745 -0.00001 -0.00003 -0.00006 -0.00010 2.00735 A4 2.22497 0.00006 0.00006 0.00004 0.00010 2.22507 A5 2.01516 0.00013 -0.00002 -0.00002 -0.00004 2.01512 A6 2.03917 -0.00005 -0.00003 -0.00003 -0.00006 2.03911 A7 1.89647 0.00004 0.00000 0.00003 0.00002 1.89649 A8 1.97977 -0.00040 0.00002 -0.00003 -0.00001 1.97976 A9 1.93777 0.00047 0.00000 0.00005 0.00004 1.93781 A10 1.90692 -0.00119 0.00000 0.00001 0.00001 1.90692 A11 1.79491 0.00126 0.00001 -0.00006 -0.00005 1.79486 A12 1.93824 -0.00007 -0.00002 0.00000 -0.00002 1.93823 A13 1.96057 -0.00001 -0.00002 -0.00002 -0.00005 1.96052 A14 1.93831 0.00000 0.00000 0.00000 0.00001 1.93832 A15 1.93239 0.00000 0.00003 -0.00003 0.00000 1.93238 A16 1.87920 0.00000 -0.00001 0.00004 0.00003 1.87923 A17 1.86820 0.00000 0.00000 0.00001 0.00001 1.86821 A18 1.88171 0.00000 0.00000 0.00001 0.00001 1.88172 A19 1.93111 0.00000 -0.00005 0.00002 -0.00003 1.93109 A20 1.90640 0.00000 0.00000 0.00002 0.00002 1.90642 A21 1.89825 0.00000 0.00006 -0.00007 -0.00001 1.89823 A22 1.90981 -0.00001 -0.00004 -0.00005 -0.00009 1.90972 A23 1.91685 0.00000 0.00002 0.00005 0.00007 1.91692 A24 1.90111 0.00000 0.00001 0.00002 0.00003 1.90115 A25 1.94386 0.00000 0.00001 0.00003 0.00003 1.94390 A26 1.93230 -0.00001 -0.00004 -0.00006 -0.00011 1.93219 A27 1.95784 0.00001 0.00003 0.00003 0.00006 1.95790 A28 1.87301 0.00000 0.00001 0.00000 0.00000 1.87301 A29 1.88002 0.00000 0.00002 0.00002 0.00003 1.88005 A30 1.87304 0.00000 -0.00002 -0.00001 -0.00002 1.87302 A31 1.93340 0.00000 0.00002 -0.00003 0.00000 1.93339 A32 1.94633 0.00000 0.00002 0.00005 0.00007 1.94640 A33 1.94917 0.00000 -0.00004 -0.00002 -0.00006 1.94911 A34 1.87532 0.00000 0.00000 0.00000 0.00001 1.87533 A35 1.88066 0.00000 0.00000 0.00000 0.00000 1.88065 A36 1.87567 0.00000 -0.00001 0.00000 -0.00001 1.87566 A37 2.10347 0.00000 0.00002 0.00002 0.00004 2.10351 A38 2.13396 -0.00001 -0.00002 -0.00002 -0.00004 2.13392 A39 2.04575 0.00000 0.00000 0.00001 0.00001 2.04576 A40 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A41 2.09195 0.00000 0.00000 0.00001 0.00000 2.09195 A42 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09570 0.00000 0.00000 0.00000 0.00000 2.09571 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09242 A52 2.12144 0.00000 0.00000 -0.00001 -0.00001 2.12143 A53 2.09097 0.00000 0.00000 0.00000 0.00000 2.09097 A54 2.07078 0.00000 0.00000 0.00000 0.00001 2.07078 A55 1.94763 -0.00001 -0.00004 -0.00003 -0.00008 1.94755 A56 1.92704 0.00000 0.00002 0.00000 0.00002 1.92706 A57 1.96178 0.00001 0.00005 0.00003 0.00007 1.96185 A58 1.85893 0.00000 -0.00001 -0.00001 -0.00001 1.85892 A59 1.88263 0.00000 0.00000 0.00001 0.00002 1.88264 A60 1.88154 0.00000 -0.00002 0.00000 -0.00002 1.88152 D1 -0.13161 0.00092 0.00018 -0.00009 0.00010 -0.13151 D2 3.10836 -0.00092 0.00005 0.00003 0.00008 3.10843 D3 3.06384 0.00092 0.00015 -0.00011 0.00004 3.06388 D4 0.02062 -0.00092 0.00002 0.00000 0.00002 0.02064 D5 1.90835 0.00000 0.00030 0.00029 0.00059 1.90894 D6 -2.31095 0.00000 0.00028 0.00026 0.00054 -2.31042 D7 -0.20931 0.00000 0.00030 0.00027 0.00057 -0.20874 D8 -1.28604 0.00000 0.00033 0.00031 0.00065 -1.28539 D9 0.77784 0.00000 0.00031 0.00028 0.00059 0.77843 D10 2.87949 0.00000 0.00033 0.00030 0.00063 2.88011 D11 1.13446 -0.00365 0.00000 0.00000 0.00000 1.13446 D12 -0.98996 -0.00189 -0.00001 -0.00001 -0.00002 -0.98998 D13 3.09625 -0.00188 0.00001 -0.00003 -0.00002 3.09623 D14 -2.10667 -0.00178 0.00014 -0.00012 0.00002 -2.10665 D15 2.05209 -0.00003 0.00013 -0.00013 0.00000 2.05209 D16 -0.14488 -0.00001 0.00014 -0.00015 0.00000 -0.14488 D17 1.05083 -0.00045 -0.00002 -0.00006 -0.00008 1.05075 D18 -3.12663 -0.00045 -0.00004 -0.00002 -0.00006 -3.12670 D19 -1.03674 -0.00045 -0.00002 -0.00004 -0.00005 -1.03679 D20 -1.06775 0.00062 -0.00003 -0.00008 -0.00010 -1.06786 D21 1.03798 0.00062 -0.00005 -0.00004 -0.00009 1.03788 D22 3.12787 0.00062 -0.00003 -0.00005 -0.00008 3.12779 D23 -3.03564 -0.00018 -0.00003 -0.00001 -0.00004 -3.03568 D24 -0.92991 -0.00018 -0.00005 0.00002 -0.00003 -0.92994 D25 1.15998 -0.00018 -0.00003 0.00001 -0.00002 1.15996 D26 1.14887 -0.00038 -0.00008 -0.00007 -0.00015 1.14872 D27 -0.95455 -0.00038 0.00000 -0.00004 -0.00004 -0.95459 D28 -3.02743 -0.00038 -0.00005 -0.00003 -0.00009 -3.02752 D29 -3.10884 0.00055 -0.00008 -0.00005 -0.00013 -3.10897 D30 1.07093 0.00056 0.00000 -0.00002 -0.00002 1.07091 D31 -1.00196 0.00056 -0.00005 -0.00001 -0.00006 -1.00202 D32 -1.07103 -0.00018 -0.00009 -0.00007 -0.00016 -1.07118 D33 3.10875 -0.00017 -0.00001 -0.00004 -0.00004 3.10870 D34 1.03586 -0.00017 -0.00006 -0.00003 -0.00009 1.03577 D35 -3.11800 0.00000 0.00012 0.00000 0.00013 -3.11787 D36 -1.03545 0.00000 0.00011 -0.00003 0.00008 -1.03537 D37 1.05638 0.00000 0.00007 -0.00006 0.00002 1.05639 D38 -1.01662 0.00000 0.00007 0.00001 0.00008 -1.01654 D39 1.06593 0.00000 0.00005 -0.00002 0.00003 1.06596 D40 -3.12543 0.00000 0.00002 -0.00005 -0.00003 -3.12546 D41 1.06940 0.00000 0.00007 0.00004 0.00011 1.06952 D42 -3.13124 0.00000 0.00006 0.00001 0.00006 -3.13117 D43 -1.03941 0.00000 0.00002 -0.00002 0.00000 -1.03941 D44 3.13010 0.00000 -0.00011 0.00001 -0.00010 3.13000 D45 -1.06529 0.00000 -0.00008 0.00003 -0.00005 -1.06534 D46 1.03366 0.00000 -0.00010 0.00005 -0.00005 1.03361 D47 1.01370 0.00000 -0.00003 0.00000 -0.00003 1.01367 D48 3.10150 0.00000 0.00001 0.00001 0.00002 3.10152 D49 -1.08274 0.00000 -0.00002 0.00004 0.00002 -1.08272 D50 -1.08198 0.00000 -0.00003 -0.00005 -0.00009 -1.08207 D51 1.00582 0.00000 0.00000 -0.00004 -0.00004 1.00578 D52 3.10476 0.00000 -0.00002 -0.00001 -0.00004 3.10472 D53 1.04954 0.00000 0.00023 -0.00011 0.00012 1.04966 D54 -2.09462 0.00000 0.00022 -0.00007 0.00015 -2.09447 D55 -3.11799 0.00000 0.00022 -0.00009 0.00012 -3.11787 D56 0.02102 0.00000 0.00021 -0.00005 0.00016 0.02118 D57 -1.02666 0.00000 0.00019 -0.00010 0.00008 -1.02658 D58 2.11236 0.00000 0.00018 -0.00006 0.00012 2.11247 D59 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D60 -0.00098 0.00000 0.00000 0.00007 0.00007 -0.00091 D61 0.00070 0.00000 0.00002 -0.00004 -0.00003 0.00067 D62 -3.14013 0.00000 0.00001 0.00003 0.00004 -3.14008 D63 -3.13848 0.00000 0.00000 -0.00003 -0.00003 -3.13850 D64 0.00209 0.00000 0.00000 -0.00003 -0.00003 0.00206 D65 0.00062 0.00000 -0.00001 0.00002 0.00001 0.00063 D66 3.14119 0.00000 -0.00001 0.00001 0.00000 3.14119 D67 -0.00124 0.00000 -0.00001 0.00005 0.00004 -0.00120 D68 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14158 D69 3.13959 0.00000 -0.00001 -0.00002 -0.00003 3.13956 D70 -0.00081 0.00000 0.00000 -0.00003 -0.00004 -0.00084 D71 0.00045 0.00000 0.00000 -0.00003 -0.00002 0.00042 D72 -3.14083 0.00000 0.00001 -0.00002 -0.00001 -3.14084 D73 3.14085 0.00000 0.00000 -0.00002 -0.00002 3.14083 D74 -0.00043 0.00000 0.00001 -0.00001 0.00000 -0.00043 D75 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D76 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D77 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D78 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D79 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D80 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D81 3.14089 0.00000 0.00000 -0.00001 -0.00001 3.14088 D82 0.00031 0.00000 0.00000 0.00000 -0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.966859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5239 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1038 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5452 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9197 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8949 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8962 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -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) 1.395 -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) 1.0993 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0977 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.593 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.324 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0184 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4814 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 115.4602 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.8358 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 108.6596 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.4323 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 111.0261 -DE/DX = 0.0005 ! ! A10 A(4,3,5) 109.2583 -DE/DX = -0.0012 ! ! A11 A(4,3,9) 102.8406 -DE/DX = 0.0013 ! ! A12 A(5,3,9) 111.0532 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 112.3324 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0569 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.7177 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.67 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0399 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8139 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.6446 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.2287 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7614 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.424 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8272 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9257 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3751 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7126 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1761 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3157 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.717 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3172 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7755 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5162 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6791 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4479 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7538 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4679 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5202 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2667 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2129 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6338 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8597 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5065 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9587 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9663 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.075 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6013 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1772 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2215 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0436 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0692 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8872 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5496 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8036 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6468 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5909 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.4113 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.4015 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5088 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8665 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8041 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -7.5404 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 178.0957 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 175.5451 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 1.1812 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 109.3404 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -132.408 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -11.9925 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -73.6847 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 44.567 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 164.9824 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 64.9999 -DE/DX = -0.0036 ! ! D12 D(1,2,3,5) -56.7206 -DE/DX = -0.0019 ! ! D13 D(1,2,3,9) 177.4023 -DE/DX = -0.0019 ! ! D14 D(34,2,3,4) -120.7032 -DE/DX = -0.0018 ! ! D15 D(34,2,3,5) 117.5762 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -8.3009 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.2079 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) -179.1427 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -59.4006 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -61.1777 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 59.4717 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 179.2138 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -173.9294 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -53.2801 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 66.4621 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 65.8252 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -54.6915 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -173.4592 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -178.1235 -DE/DX = 0.0006 ! ! D30 D(4,3,9,14) 61.3599 -DE/DX = 0.0006 ! ! D31 D(4,3,9,18) -57.4078 -DE/DX = 0.0006 ! ! D32 D(5,3,9,10) -61.3653 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 178.1181 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 59.3503 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) -178.648 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.327 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.5259 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.2479 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.0731 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.074 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.2723 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.4066 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.5538 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.3415 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.0364 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.2244 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.0808 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.7029 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.0363 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.9931 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.629 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.8898 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.1344 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.0131 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -178.6478 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 1.2046 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.8234 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 121.029 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.8996 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.0562 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0399 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9159 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.8214 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.1198 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0357 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9769 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0709 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9974 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8855 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0462 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0255 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9563 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9572 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0246 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0485 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9915 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9697 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0097 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0802 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9779 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9597 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00875426 RMS(Int)= 0.00511659 Iteration 2 RMS(Cart)= 0.00011914 RMS(Int)= 0.00511643 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00511643 Iteration 1 RMS(Cart)= 0.00532557 RMS(Int)= 0.00309562 Iteration 2 RMS(Cart)= 0.00323342 RMS(Int)= 0.00344573 Iteration 3 RMS(Cart)= 0.00196071 RMS(Int)= 0.00393477 Iteration 4 RMS(Cart)= 0.00118801 RMS(Int)= 0.00429890 Iteration 5 RMS(Cart)= 0.00071947 RMS(Int)= 0.00453793 Iteration 6 RMS(Cart)= 0.00043559 RMS(Int)= 0.00468830 Iteration 7 RMS(Cart)= 0.00026367 RMS(Int)= 0.00478117 Iteration 8 RMS(Cart)= 0.00015958 RMS(Int)= 0.00483802 Iteration 9 RMS(Cart)= 0.00009658 RMS(Int)= 0.00487265 Iteration 10 RMS(Cart)= 0.00005845 RMS(Int)= 0.00489369 Iteration 11 RMS(Cart)= 0.00003537 RMS(Int)= 0.00490645 Iteration 12 RMS(Cart)= 0.00002141 RMS(Int)= 0.00491418 Iteration 13 RMS(Cart)= 0.00001295 RMS(Int)= 0.00491887 Iteration 14 RMS(Cart)= 0.00000784 RMS(Int)= 0.00492170 Iteration 15 RMS(Cart)= 0.00000474 RMS(Int)= 0.00492342 Iteration 16 RMS(Cart)= 0.00000287 RMS(Int)= 0.00492446 Iteration 17 RMS(Cart)= 0.00000174 RMS(Int)= 0.00492508 Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.00492547 Iteration 19 RMS(Cart)= 0.00000064 RMS(Int)= 0.00492570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055897 -0.003488 -0.150397 2 6 0 0.253426 0.708013 0.967935 3 6 0 1.343352 0.505315 2.013551 4 1 0 2.312518 0.796461 1.572583 5 6 0 1.406486 -0.929404 2.583868 6 1 0 1.614971 -1.675656 1.810431 7 1 0 2.187412 -1.015348 3.348323 8 1 0 0.451845 -1.204953 3.047153 9 14 0 1.171733 1.802694 3.418016 10 6 0 -0.426800 1.521150 4.395880 11 1 0 -0.548907 2.270863 5.186609 12 1 0 -1.301413 1.594621 3.738603 13 1 0 -0.454905 0.531880 4.866936 14 6 0 1.150651 3.541769 2.662583 15 1 0 1.041412 4.303656 3.443409 16 1 0 2.079829 3.756520 2.121358 17 1 0 0.321853 3.666213 1.955803 18 6 0 2.667358 1.652139 4.573252 19 6 0 3.972978 1.849861 4.082754 20 6 0 5.089741 1.746793 4.912472 21 6 0 4.927418 1.442141 6.265727 22 6 0 3.645383 1.242248 6.778110 23 6 0 2.533009 1.345974 5.939482 24 1 0 1.544150 1.185367 6.362751 25 1 0 3.510204 1.004860 7.830554 26 1 0 5.795112 1.361652 6.915631 27 1 0 6.085401 1.904811 4.505137 28 1 0 4.126712 2.090328 3.031916 29 6 0 0.957175 -1.052417 -0.742102 30 1 0 0.525833 -2.058730 -0.643353 31 1 0 1.095498 -0.876426 -1.816755 32 1 0 1.946037 -1.063889 -0.275192 33 1 0 -0.835250 0.223501 -0.737480 34 1 0 -0.531531 1.428129 1.205914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340119 0.000000 3 C 2.568870 1.523922 0.000000 4 H 2.949731 2.147855 1.103857 0.000000 5 C 3.187101 2.573309 1.545207 2.195951 0.000000 6 H 3.011928 2.871496 2.207186 2.579633 1.094789 7 H 4.219983 3.518029 2.192367 2.539992 1.096186 8 H 3.438695 2.832307 2.188182 3.105177 1.096313 9 Si 4.152223 2.836285 1.919679 2.391552 2.866229 10 C 4.819352 3.588134 3.137013 4.000005 3.556619 11 H 5.832847 4.569842 4.094643 4.839711 4.565033 12 H 4.418208 3.298514 3.340235 4.288262 3.877734 13 H 5.071604 3.966732 3.372868 4.310614 3.288240 14 C 4.656199 3.421552 3.111017 3.174075 4.479178 15 H 5.695452 4.435938 4.069773 4.173262 5.315732 16 H 4.836821 3.736245 3.335319 3.019479 4.756594 17 H 4.239518 3.119537 3.322359 3.513556 4.763463 18 C 5.645679 4.440355 3.101655 3.140400 3.494540 19 C 6.057887 4.984073 3.606152 3.188689 4.069134 20 C 7.350898 6.326799 4.896983 4.446455 5.113784 21 C 8.184633 7.102940 5.639519 5.411119 5.619366 22 C 7.901929 6.748994 5.342606 5.391917 5.226892 23 C 6.711465 5.506339 4.187472 4.406857 4.207914 24 H 6.785969 5.567574 4.406624 4.866965 4.332570 25 H 8.754690 7.601991 6.227545 6.374958 5.974506 26 H 9.204942 8.155527 6.676966 6.402818 6.578233 27 H 7.853058 6.925031 5.536571 4.905401 5.797956 28 H 5.575187 4.601430 3.361015 2.663653 4.088906 29 C 1.504217 2.553155 3.188931 3.257770 3.358435 30 H 2.165148 3.213304 3.781773 4.031716 3.530705 31 H 2.149311 3.312707 4.079447 3.970806 4.411916 32 H 2.170865 2.747715 2.839714 2.647543 2.912631 33 H 1.091024 2.080483 3.520497 3.946279 4.169643 34 H 2.057712 1.091494 2.240324 2.936335 3.348526 6 7 8 9 10 6 H 0.000000 7 H 1.768843 0.000000 8 H 1.761791 1.771679 0.000000 9 Si 3.857423 2.996301 3.114758 0.000000 10 C 4.590528 3.790158 3.165867 1.894938 0.000000 11 H 5.626363 4.654666 4.202389 2.511514 1.096464 12 H 4.787259 4.374489 3.374852 2.502502 1.096521 13 H 4.301142 3.417885 2.674022 2.521961 1.096056 14 C 5.306909 4.723604 4.813273 1.896182 3.094442 15 H 6.224770 5.441890 5.554222 2.504484 3.287125 16 H 5.460889 4.928260 5.303174 2.514637 4.056294 17 H 5.498077 5.228426 4.993616 2.516558 3.334029 18 C 4.451395 2.974270 3.924341 1.895820 3.102005 19 C 4.811748 3.455005 4.775221 2.879423 4.423137 20 C 5.780124 4.301104 5.805368 4.193723 5.545269 21 C 6.367309 4.696609 6.115316 4.727011 5.671880 22 C 6.108565 4.357277 5.487032 4.209902 4.726043 23 C 5.198279 3.522696 4.382241 2.901629 3.342732 24 H 5.377182 3.787309 4.230834 3.031707 2.804635 25 H 6.857037 5.091308 6.092435 5.057221 5.250099 26 H 7.263738 5.602796 7.078354 5.814075 6.714668 27 H 6.329765 5.005983 6.597978 5.033527 6.524408 28 H 4.688657 3.675081 4.935966 2.993945 4.787362 29 C 2.708606 4.271584 3.825844 5.050176 5.910794 30 H 2.711831 4.447805 3.788700 5.641144 6.254352 31 H 3.750347 5.281061 4.917299 5.881014 6.831002 32 H 2.198564 3.631870 3.645612 4.738843 5.842234 33 H 4.012759 5.231159 4.245061 4.877497 5.310566 34 H 3.821832 4.237116 3.360107 2.816878 3.193040 11 12 13 14 15 11 H 0.000000 12 H 1.766435 0.000000 13 H 1.770619 1.766106 0.000000 14 C 3.297637 3.310864 4.061578 0.000000 15 H 3.114500 3.593722 4.300197 1.096401 0.000000 16 H 4.302696 4.326902 4.935725 1.096546 1.767904 17 H 3.625373 3.178814 4.347653 1.096325 1.771178 18 C 3.332175 4.055994 3.330129 3.085735 3.309198 19 C 4.673669 5.291765 4.685954 3.583988 3.876074 20 C 5.669581 6.499844 5.676371 4.878562 5.008459 21 C 5.642820 6.723685 5.635122 5.626283 5.590599 22 C 4.602498 5.816662 4.579255 5.333765 5.222367 23 C 3.304609 4.428146 3.277306 4.179772 4.147665 24 H 2.634862 3.892412 2.580840 4.404397 4.301050 25 H 5.006954 6.343780 4.972810 6.221843 6.018641 26 H 6.637978 7.778717 6.629358 6.664259 6.580986 27 H 6.679255 7.432954 6.692641 5.516013 5.685381 28 H 5.151379 5.496332 5.175642 3.331670 3.819322 29 C 6.961471 5.673159 5.997105 5.721526 6.798023 30 H 7.340906 5.990604 6.167365 6.533391 7.579407 31 H 7.852172 6.535537 7.004199 6.291896 7.382784 32 H 6.868521 5.807250 5.895123 5.520439 6.592183 33 H 6.274434 4.704529 5.625765 5.149285 6.135908 34 H 4.068960 2.652348 3.769909 3.069054 3.968525 16 17 18 19 20 16 H 0.000000 17 H 1.768062 0.000000 18 C 3.284112 4.050793 0.000000 19 C 3.326625 4.599322 1.408660 0.000000 20 C 4.570437 5.929487 2.447849 1.395068 0.000000 21 C 5.535424 6.688286 2.831333 2.417140 1.396589 22 C 5.518865 6.338462 2.446619 2.782348 2.412746 23 C 4.538080 5.112965 1.406546 2.403092 2.784292 24 H 4.988706 5.202864 2.163742 3.396931 3.871656 25 H 6.497117 7.194518 3.426278 3.869651 3.400089 26 H 6.521026 7.737406 3.918414 3.403486 2.158363 27 H 5.015560 6.543709 3.428046 2.154939 1.087305 28 H 2.791961 4.256569 2.167357 1.088907 2.140545 29 C 5.708383 5.472457 6.204219 6.387293 7.542405 30 H 6.623871 6.290643 6.750529 7.035338 8.135014 31 H 6.159694 5.955358 7.049579 7.107513 8.253348 32 H 5.384952 5.476238 5.603973 5.620509 6.685406 33 H 5.399340 4.521607 6.520211 6.999911 8.327538 34 H 3.616441 2.509904 4.649950 5.361405 6.740832 21 22 23 24 25 21 C 0.000000 22 C 1.395030 0.000000 23 C 2.418446 1.396937 0.000000 24 H 3.394385 2.142647 1.087563 0.000000 25 H 2.156013 1.087320 2.155789 2.460162 0.000000 26 H 1.087081 2.157430 3.405059 4.290387 2.487004 27 H 2.157468 3.399866 3.871581 4.958960 4.301157 28 H 3.393938 3.871032 3.398219 4.310805 4.958352 29 C 8.431804 8.309365 7.271801 7.472025 9.178278 30 H 8.908728 8.700929 7.678182 7.787595 9.492058 31 H 9.240449 9.212079 8.195408 8.447284 10.121296 32 H 7.612650 7.612826 6.691348 7.020182 8.510550 33 H 9.150866 8.808974 7.562204 7.549836 9.638709 34 H 7.443255 6.966386 5.639576 5.564203 7.771785 26 27 28 29 30 26 H 0.000000 27 H 2.487926 0.000000 28 H 4.289262 2.457898 0.000000 29 C 9.374126 7.910589 5.845171 0.000000 30 H 9.828660 8.551339 6.609736 1.099306 0.000000 31 H 10.166117 8.520606 6.442010 1.097719 1.760464 32 H 8.509205 6.985632 5.063733 1.093611 1.772634 33 H 10.189564 8.843486 6.504956 2.200176 2.658945 34 H 8.522424 7.409176 5.046981 3.487710 4.086073 31 32 33 34 31 H 0.000000 32 H 1.770587 0.000000 33 H 2.470316 3.099459 0.000000 34 H 4.134577 3.813420 2.306546 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0411602 0.3250495 0.2986002 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5242256062 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007120 0.002673 -0.003197 Rot= 1.000000 -0.000072 0.000294 0.000029 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) = -796.933201190 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 0.002964645 0.003001721 -0.002622739 2 6 -0.005713042 -0.008623615 0.003995472 3 6 -0.000213852 0.010999511 0.001784996 4 1 0.001401389 -0.007437756 -0.002047969 5 6 0.001323853 0.000664865 -0.001451386 6 1 0.000044587 -0.000151474 0.000381879 7 1 -0.000005240 0.000048844 -0.000048974 8 1 -0.000029407 0.000415586 -0.000140154 9 14 -0.000830699 -0.000492065 0.001062540 10 6 0.000021814 0.000269313 0.000193083 11 1 -0.000101725 -0.000018219 0.000055291 12 1 0.000020099 -0.000000792 -0.000019447 13 1 0.000022404 -0.000001101 -0.000004719 14 6 0.000051479 -0.000069965 -0.000166306 15 1 0.000035924 -0.000063257 0.000017382 16 1 0.000017105 0.000060355 -0.000019426 17 1 0.000046723 0.000034966 0.000033509 18 6 0.000013171 0.000060088 -0.000013816 19 6 -0.000002412 -0.000016902 0.000045964 20 6 0.000018322 -0.000008292 -0.000006935 21 6 0.000000536 0.000003407 -0.000007592 22 6 -0.000005983 -0.000002541 -0.000007095 23 6 0.000004024 -0.000008765 0.000013467 24 1 0.000009168 0.000016180 -0.000005005 25 1 -0.000002274 0.000005847 0.000001236 26 1 -0.000001324 0.000001399 0.000000641 27 1 0.000000726 -0.000007058 0.000003538 28 1 0.000036494 0.000009279 0.000000032 29 6 0.000179755 0.000167816 -0.000281523 30 1 -0.000050636 0.000042319 0.000018099 31 1 0.000004394 -0.000038271 -0.000007804 32 1 -0.000096953 0.000075837 -0.000192840 33 1 0.000034333 0.000046060 -0.000094066 34 1 0.000802600 0.001016679 -0.000469333 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999511 RMS 0.001832096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298472 RMS 0.000693693 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 --- 0.00081 0.00095 0.00162 0.00191 0.00247 Eigenvalues --- 0.00290 0.01050 0.01445 0.01923 0.01976 Eigenvalues --- 0.02072 0.02115 0.02142 0.02143 0.02156 Eigenvalues --- 0.02175 0.02477 0.02901 0.03073 0.03234 Eigenvalues --- 0.03701 0.04081 0.04309 0.04820 0.05277 Eigenvalues --- 0.05376 0.05483 0.05573 0.05656 0.05838 Eigenvalues --- 0.07006 0.07169 0.08985 0.11648 0.12615 Eigenvalues --- 0.13483 0.13802 0.14807 0.15244 0.15642 Eigenvalues --- 0.15790 0.15968 0.15996 0.15998 0.16002 Eigenvalues --- 0.16004 0.16007 0.16029 0.16053 0.16178 Eigenvalues --- 0.16263 0.16309 0.16664 0.17069 0.17402 Eigenvalues --- 0.18591 0.19698 0.19817 0.19992 0.20385 Eigenvalues --- 0.21585 0.22009 0.22025 0.23475 0.25109 Eigenvalues --- 0.28524 0.32143 0.32637 0.33776 0.33829 Eigenvalues --- 0.33885 0.34060 0.34079 0.34092 0.34101 Eigenvalues --- 0.34105 0.34167 0.34314 0.34476 0.34602 Eigenvalues --- 0.34686 0.34738 0.34990 0.35079 0.35123 Eigenvalues --- 0.35126 0.35152 0.35193 0.41345 0.41408 Eigenvalues --- 0.44665 0.45536 0.46258 0.46336 0.59639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.85437338D-04 EMin= 8.05525862D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03302997 RMS(Int)= 0.00053212 Iteration 2 RMS(Cart)= 0.00074836 RMS(Int)= 0.00005838 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005838 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53246 0.00045 0.00000 0.00017 0.00017 2.53263 R2 2.84256 0.00003 0.00000 0.00052 0.00052 2.84308 R3 2.06174 0.00003 0.00000 0.00010 0.00010 2.06184 R4 2.87980 0.00054 0.00000 0.00080 0.00080 2.88059 R5 2.06262 -0.00001 0.00000 -0.00013 -0.00013 2.06249 R6 2.08599 0.00009 0.00000 0.00067 0.00067 2.08666 R7 2.92002 -0.00132 0.00000 -0.00002 -0.00002 2.92000 R8 3.62767 0.00077 0.00000 0.00190 0.00190 3.62956 R9 2.06885 -0.00016 0.00000 -0.00102 -0.00102 2.06783 R10 2.07149 -0.00004 0.00000 -0.00010 -0.00010 2.07139 R11 2.07173 -0.00014 0.00000 -0.00005 -0.00005 2.07169 R12 3.58091 0.00012 0.00000 -0.00040 -0.00040 3.58051 R13 3.58327 0.00001 0.00000 0.00062 0.00062 3.58388 R14 3.58258 0.00007 0.00000 -0.00031 -0.00031 3.58227 R15 2.07202 0.00004 0.00000 -0.00007 -0.00007 2.07194 R16 2.07212 -0.00001 0.00000 0.00004 0.00004 2.07217 R17 2.07125 0.00001 0.00000 -0.00002 -0.00002 2.07123 R18 2.07190 -0.00003 0.00000 0.00002 0.00002 2.07191 R19 2.07217 0.00003 0.00000 -0.00002 -0.00002 2.07215 R20 2.07175 -0.00005 0.00000 -0.00007 -0.00007 2.07168 R21 2.66198 0.00004 0.00000 -0.00007 -0.00007 2.66192 R22 2.65799 0.00001 0.00000 0.00006 0.00006 2.65805 R23 2.63630 0.00000 0.00000 -0.00002 -0.00002 2.63628 R24 2.05774 0.00001 0.00000 0.00002 0.00002 2.05776 R25 2.63917 -0.00002 0.00000 -0.00003 -0.00003 2.63915 R26 2.05471 0.00000 0.00000 -0.00002 -0.00002 2.05469 R27 2.63622 0.00000 0.00000 0.00003 0.00003 2.63625 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63983 0.00000 0.00000 -0.00004 -0.00004 2.63979 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05520 -0.00001 0.00000 -0.00006 -0.00006 2.05513 R32 2.07739 -0.00002 0.00000 0.00010 0.00010 2.07748 R33 2.07439 0.00001 0.00000 -0.00044 -0.00044 2.07395 R34 2.06663 -0.00017 0.00000 -0.00024 -0.00024 2.06639 A1 2.22708 0.00060 0.00000 0.00631 0.00631 2.23339 A2 2.04764 -0.00025 0.00000 -0.00379 -0.00379 2.04385 A3 2.00734 -0.00035 0.00000 -0.00274 -0.00275 2.00459 A4 2.22356 0.00122 0.00000 0.01097 0.01062 2.23418 A5 2.01111 -0.00010 0.00000 -0.00117 -0.00151 2.00960 A6 2.04037 -0.00081 0.00000 -0.00404 -0.00439 2.03598 A7 1.89522 0.00027 0.00000 0.00270 0.00233 1.89755 A8 1.98883 -0.00028 0.00000 -0.00065 -0.00066 1.98817 A9 1.92640 0.00087 0.00000 0.00853 0.00846 1.93486 A10 1.93528 -0.00258 0.00000 -0.02751 -0.02744 1.90784 A11 1.76451 0.00257 0.00000 0.02876 0.02864 1.79315 A12 1.94027 -0.00054 0.00000 -0.00865 -0.00859 1.93168 A13 1.96052 0.00067 0.00000 0.00523 0.00523 1.96575 A14 1.93831 -0.00009 0.00000 -0.00183 -0.00183 1.93648 A15 1.93239 -0.00068 0.00000 -0.00171 -0.00172 1.93067 A16 1.87923 -0.00022 0.00000 -0.00203 -0.00203 1.87721 A17 1.86821 0.00006 0.00000 0.00024 0.00024 1.86844 A18 1.88172 0.00027 0.00000 -0.00001 -0.00001 1.88170 A19 1.93109 0.00026 0.00000 -0.00112 -0.00112 1.92997 A20 1.90642 -0.00017 0.00000 0.00206 0.00206 1.90847 A21 1.89823 -0.00003 0.00000 -0.00024 -0.00024 1.89800 A22 1.90972 -0.00001 0.00000 -0.00077 -0.00077 1.90895 A23 1.91692 -0.00009 0.00000 0.00163 0.00163 1.91855 A24 1.90114 0.00003 0.00000 -0.00157 -0.00157 1.89958 A25 1.94390 0.00019 0.00000 0.00171 0.00171 1.94561 A26 1.93219 -0.00006 0.00000 -0.00237 -0.00237 1.92983 A27 1.95791 -0.00007 0.00000 0.00010 0.00010 1.95801 A28 1.87301 -0.00005 0.00000 0.00062 0.00063 1.87364 A29 1.88005 -0.00005 0.00000 0.00034 0.00034 1.88039 A30 1.87301 0.00003 0.00000 -0.00040 -0.00040 1.87261 A31 1.93339 -0.00012 0.00000 -0.00178 -0.00178 1.93161 A32 1.94640 0.00009 0.00000 0.00090 0.00090 1.94730 A33 1.94910 0.00006 0.00000 0.00168 0.00168 1.95078 A34 1.87533 -0.00001 0.00000 -0.00015 -0.00015 1.87518 A35 1.88066 0.00002 0.00000 -0.00084 -0.00084 1.87982 A36 1.87566 -0.00005 0.00000 0.00013 0.00012 1.87579 A37 2.10351 0.00007 0.00000 0.00050 0.00049 2.10401 A38 2.13391 -0.00003 0.00000 -0.00056 -0.00056 2.13335 A39 2.04576 -0.00004 0.00000 0.00006 0.00006 2.04582 A40 2.12291 0.00002 0.00000 0.00001 0.00001 2.12292 A41 2.09195 0.00002 0.00000 0.00007 0.00007 2.09202 A42 2.06833 -0.00005 0.00000 -0.00008 -0.00008 2.06824 A43 2.09367 0.00000 0.00000 -0.00004 -0.00004 2.09363 A44 2.09381 0.00000 0.00000 -0.00003 -0.00003 2.09377 A45 2.09571 0.00000 0.00000 0.00008 0.00007 2.09578 A46 2.08744 0.00000 0.00000 0.00003 0.00003 2.08747 A47 2.09748 0.00000 0.00000 -0.00002 -0.00002 2.09747 A48 2.09826 0.00000 0.00000 -0.00001 -0.00001 2.09824 A49 2.09516 0.00001 0.00000 0.00002 0.00002 2.09518 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09242 0.00000 0.00000 -0.00002 -0.00002 2.09240 A52 2.12143 0.00002 0.00000 -0.00009 -0.00009 2.12135 A53 2.09097 -0.00001 0.00000 0.00003 0.00003 2.09100 A54 2.07078 -0.00001 0.00000 0.00005 0.00005 2.07084 A55 1.94755 -0.00008 0.00000 0.00205 0.00205 1.94960 A56 1.92709 0.00002 0.00000 -0.00218 -0.00218 1.92491 A57 1.96183 0.00006 0.00000 0.00087 0.00086 1.96270 A58 1.85891 0.00000 0.00000 0.00041 0.00042 1.85933 A59 1.88267 0.00007 0.00000 0.00016 0.00015 1.88282 A60 1.88149 -0.00008 0.00000 -0.00139 -0.00139 1.88009 D1 -0.15342 0.00099 0.00000 0.01249 0.01252 -0.14090 D2 3.13034 -0.00171 0.00000 -0.03703 -0.03706 3.09328 D3 3.04197 0.00120 0.00000 0.01792 0.01795 3.05991 D4 0.04254 -0.00149 0.00000 -0.03160 -0.03163 0.01091 D5 1.90895 0.00009 0.00000 -0.03965 -0.03965 1.86931 D6 -2.31039 0.00006 0.00000 -0.03924 -0.03924 -2.34964 D7 -0.20874 0.00001 0.00000 -0.04195 -0.04195 -0.25070 D8 -1.28538 -0.00012 0.00000 -0.04501 -0.04501 -1.33039 D9 0.77846 -0.00015 0.00000 -0.04460 -0.04460 0.73385 D10 2.88011 -0.00020 0.00000 -0.04731 -0.04731 2.83280 D11 1.22173 -0.00530 0.00000 0.00000 0.00000 1.22173 D12 -0.94456 -0.00195 0.00000 0.03424 0.03425 -0.91030 D13 3.14109 -0.00171 0.00000 0.03939 0.03940 -3.10269 D14 -2.06410 -0.00251 0.00000 0.05046 0.05045 -2.01365 D15 2.05280 0.00084 0.00000 0.08470 0.08470 2.13750 D16 -0.14473 0.00107 0.00000 0.08986 0.08985 -0.05488 D17 1.06158 -0.00080 0.00000 0.00154 0.00158 1.06316 D18 -3.11586 -0.00068 0.00000 0.00126 0.00129 -3.11457 D19 -1.02596 -0.00085 0.00000 -0.00108 -0.00105 -1.02700 D20 -1.08299 0.00105 0.00000 0.01979 0.01979 -1.06320 D21 1.02275 0.00117 0.00000 0.01951 0.01950 1.04226 D22 3.11266 0.00100 0.00000 0.01717 0.01716 3.12982 D23 -3.03140 -0.00029 0.00000 0.00545 0.00543 -3.02597 D24 -0.92566 -0.00016 0.00000 0.00517 0.00515 -0.92051 D25 1.16425 -0.00034 0.00000 0.00283 0.00281 1.16706 D26 1.15761 -0.00070 0.00000 -0.00559 -0.00567 1.15193 D27 -0.94569 -0.00075 0.00000 -0.00525 -0.00534 -0.95103 D28 -3.01862 -0.00067 0.00000 -0.00441 -0.00450 -3.02313 D29 -3.12202 0.00123 0.00000 0.01516 0.01527 -3.10675 D30 1.05786 0.00118 0.00000 0.01549 0.01561 1.07347 D31 -1.01507 0.00126 0.00000 0.01633 0.01645 -0.99862 D32 -1.06701 -0.00059 0.00000 -0.00470 -0.00474 -1.07175 D33 3.11287 -0.00063 0.00000 -0.00437 -0.00440 3.10847 D34 1.03994 -0.00056 0.00000 -0.00353 -0.00356 1.03638 D35 -3.11787 0.00004 0.00000 0.00701 0.00701 -3.11086 D36 -1.03537 0.00007 0.00000 0.00735 0.00735 -1.02802 D37 1.05639 0.00002 0.00000 0.00529 0.00529 1.06168 D38 -1.01654 -0.00001 0.00000 0.00836 0.00837 -1.00817 D39 1.06596 0.00002 0.00000 0.00870 0.00870 1.07466 D40 -3.12546 -0.00003 0.00000 0.00664 0.00664 -3.11882 D41 1.06951 -0.00003 0.00000 0.00697 0.00697 1.07648 D42 -3.13117 0.00000 0.00000 0.00730 0.00730 -3.12387 D43 -1.03941 -0.00005 0.00000 0.00524 0.00524 -1.03417 D44 3.13000 0.00012 0.00000 0.00406 0.00406 3.13406 D45 -1.06534 0.00009 0.00000 0.00328 0.00328 -1.06206 D46 1.03361 0.00013 0.00000 0.00521 0.00522 1.03882 D47 1.01367 -0.00009 0.00000 0.00463 0.00463 1.01831 D48 3.10152 -0.00012 0.00000 0.00385 0.00385 3.10537 D49 -1.08272 -0.00007 0.00000 0.00579 0.00579 -1.07693 D50 -1.08207 0.00001 0.00000 0.00406 0.00406 -1.07802 D51 1.00578 -0.00003 0.00000 0.00327 0.00327 1.00905 D52 3.10472 0.00002 0.00000 0.00521 0.00521 3.10993 D53 1.04966 -0.00014 0.00000 -0.00495 -0.00495 1.04472 D54 -2.09447 -0.00014 0.00000 -0.00631 -0.00631 -2.10079 D55 -3.11787 0.00010 0.00000 -0.00546 -0.00546 -3.12333 D56 0.02118 0.00010 0.00000 -0.00683 -0.00683 0.01435 D57 -1.02658 0.00005 0.00000 -0.00638 -0.00638 -1.03296 D58 2.11247 0.00006 0.00000 -0.00775 -0.00775 2.10473 D59 3.13985 0.00001 0.00000 -0.00174 -0.00174 3.13810 D60 -0.00091 0.00001 0.00000 -0.00103 -0.00103 -0.00194 D61 0.00067 0.00000 0.00000 -0.00044 -0.00044 0.00023 D62 -3.14008 0.00001 0.00000 0.00027 0.00027 -3.13981 D63 -3.13850 -0.00001 0.00000 0.00160 0.00160 -3.13690 D64 0.00206 -0.00001 0.00000 0.00132 0.00132 0.00337 D65 0.00063 0.00000 0.00000 0.00028 0.00028 0.00091 D66 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D67 -0.00120 0.00000 0.00000 0.00044 0.00044 -0.00076 D68 3.14158 0.00000 0.00000 0.00039 0.00039 -3.14122 D69 3.13956 0.00000 0.00000 -0.00026 -0.00026 3.13930 D70 -0.00084 0.00000 0.00000 -0.00032 -0.00032 -0.00116 D71 0.00042 0.00000 0.00000 -0.00026 -0.00026 0.00016 D72 -3.14084 0.00000 0.00000 -0.00006 -0.00006 -3.14089 D73 3.14083 0.00000 0.00000 -0.00021 -0.00021 3.14062 D74 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D75 0.00085 0.00000 0.00000 0.00010 0.00010 0.00095 D76 -3.14142 0.00000 0.00000 0.00025 0.00025 -3.14118 D77 -3.14108 0.00000 0.00000 -0.00010 -0.00010 -3.14118 D78 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D79 -0.00140 0.00000 0.00000 -0.00012 -0.00012 -0.00151 D80 3.14122 0.00000 0.00000 0.00017 0.00017 3.14138 D81 3.14088 0.00000 0.00000 -0.00026 -0.00026 3.14062 D82 0.00031 0.00000 0.00000 0.00003 0.00003 0.00033 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.158745 0.001800 NO RMS Displacement 0.032916 0.001200 NO Predicted change in Energy=-2.002893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052978 -0.006916 -0.155226 2 6 0 0.271335 0.719322 0.949791 3 6 0 1.358600 0.525880 2.000534 4 1 0 2.333196 0.792864 1.555374 5 6 0 1.432313 -0.909151 2.568758 6 1 0 1.652733 -1.655703 1.799695 7 1 0 2.209822 -0.986875 3.337486 8 1 0 0.477690 -1.192268 3.027441 9 14 0 1.175152 1.808235 3.418609 10 6 0 -0.425959 1.507012 4.385921 11 1 0 -0.560983 2.250637 5.180237 12 1 0 -1.295965 1.575995 3.722038 13 1 0 -0.448414 0.514481 4.850354 14 6 0 1.147397 3.556806 2.684798 15 1 0 1.035475 4.307074 3.476431 16 1 0 2.075598 3.782932 2.146560 17 1 0 0.317825 3.689053 1.980406 18 6 0 2.668172 1.653963 4.576448 19 6 0 3.974701 1.858211 4.091174 20 6 0 5.089115 1.754443 4.923943 21 6 0 4.923403 1.441955 6.274985 22 6 0 3.640365 1.235285 6.782182 23 6 0 2.530349 1.339953 5.940585 24 1 0 1.540663 1.174136 6.359808 25 1 0 3.502573 0.992000 7.832933 26 1 0 5.789250 1.360835 6.927270 27 1 0 6.085522 1.917970 4.520660 28 1 0 4.131085 2.105108 3.042208 29 6 0 0.916869 -1.094347 -0.733745 30 1 0 0.473725 -2.089074 -0.582991 31 1 0 1.022152 -0.960430 -1.817932 32 1 0 1.920867 -1.104989 -0.300637 33 1 0 -0.829152 0.241729 -0.747235 34 1 0 -0.473870 1.490518 1.152599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340210 0.000000 3 C 2.576009 1.524345 0.000000 4 H 2.960608 2.150212 1.104212 0.000000 5 C 3.183816 2.573101 1.545195 2.176096 0.000000 6 H 3.016526 2.875994 2.210465 2.553077 1.094250 7 H 4.220348 3.517091 2.190993 2.521630 1.096131 8 H 3.422691 2.830793 2.186910 3.090410 1.096289 9 Si 4.162492 2.845642 1.920683 2.417373 2.858770 10 C 4.810756 3.593558 3.136454 4.016832 3.548675 11 H 5.825861 4.575407 4.095131 4.862202 4.558214 12 H 4.399822 3.297828 3.333622 4.298667 3.866459 13 H 5.057577 3.971699 3.374449 4.321082 3.281698 14 C 4.686534 3.439339 3.114375 3.212646 4.476541 15 H 5.724050 4.454188 4.071868 4.210014 5.309460 16 H 4.873619 3.751444 3.338232 3.058817 4.754757 17 H 4.276828 3.143825 3.330057 3.553911 4.767780 18 C 5.655661 4.446462 3.102078 3.159208 3.482488 19 C 6.073758 4.988014 3.604146 3.203091 4.054601 20 C 7.366344 6.330590 4.896165 4.457240 5.100376 21 C 8.195602 7.107857 5.640740 5.422658 5.608167 22 C 7.908226 6.755248 5.345453 5.405918 5.217954 23 C 6.716423 5.513289 4.190431 4.423602 4.199211 24 H 6.786292 5.575512 4.410970 4.884267 4.327111 25 H 8.758324 7.608739 6.231434 6.388650 5.967570 26 H 9.216144 8.160219 6.678363 6.412812 6.567524 27 H 7.871512 6.927672 5.534685 4.913119 5.784021 28 H 5.595998 4.603943 3.356444 2.676764 4.073486 29 C 1.504493 2.557421 3.208823 3.287494 3.347612 30 H 2.166886 3.205850 3.780951 4.041757 3.499233 31 H 2.147808 3.323489 4.111325 4.021451 4.406122 32 H 2.171617 2.759101 2.875981 2.686380 2.917270 33 H 1.091078 2.078235 3.523809 3.950468 4.175471 34 H 2.056766 1.091423 2.237737 2.920372 3.376011 6 7 8 9 10 6 H 0.000000 7 H 1.767054 0.000000 8 H 1.761493 1.771608 0.000000 9 Si 3.853288 2.981571 3.105235 0.000000 10 C 4.583916 3.777040 3.154071 1.894725 0.000000 11 H 5.620329 4.642691 4.191297 2.512612 1.096425 12 H 4.778503 4.359670 3.360298 2.500484 1.096544 13 H 4.293138 3.407207 2.663395 2.521837 1.096047 14 C 5.311216 4.711665 4.808286 1.896510 3.093691 15 H 6.224722 5.424417 5.545763 2.503408 3.286839 16 H 5.466066 4.918067 5.299234 2.515619 4.056148 17 H 5.511901 5.223565 4.994912 2.518117 3.331820 18 C 4.437946 2.952819 3.911351 1.895654 3.103473 19 C 4.794790 3.431817 4.760887 2.879639 4.424480 20 C 5.761835 4.280421 5.791811 4.193809 5.546777 21 C 6.349881 4.678851 6.103281 4.726779 5.673489 22 C 6.093741 4.341703 5.476642 4.209415 4.727673 23 C 5.185667 3.506137 4.371723 2.901071 3.344345 24 H 5.367977 3.775205 4.223085 3.030897 2.806179 25 H 6.843406 5.078996 6.083889 5.056619 5.251714 26 H 7.245847 5.586645 7.066801 5.813843 6.716297 27 H 6.310659 4.985889 6.584153 5.033716 6.525828 28 H 4.672234 3.652232 4.921402 2.994554 4.788521 29 C 2.697209 4.272962 3.788006 5.072843 5.897561 30 H 2.693522 4.427077 3.720147 5.629726 6.199302 31 H 3.737413 5.290519 4.881375 5.925392 6.831770 32 H 2.187825 3.651491 3.628564 4.782861 5.856105 33 H 4.030738 5.237344 4.244097 4.881129 5.302149 34 H 3.852257 4.255985 3.408496 2.820464 3.233718 11 12 13 14 15 11 H 0.000000 12 H 1.766828 0.000000 13 H 1.770800 1.765857 0.000000 14 C 3.294215 3.312023 4.061033 0.000000 15 H 3.111360 3.599268 4.298064 1.096409 0.000000 16 H 4.301474 4.326677 4.935981 1.096535 1.767806 17 H 3.616665 3.178462 4.347601 1.096288 1.770611 18 C 3.338866 4.055919 3.329647 3.084139 3.303746 19 C 4.681077 5.291108 4.684646 3.585633 3.874776 20 C 5.677632 6.499667 5.675134 4.878466 5.004320 21 C 5.650746 6.724288 5.634376 5.623190 5.581827 22 C 4.609609 5.817896 4.579261 5.328499 5.210501 23 C 3.311164 4.429260 3.277657 4.174583 4.136485 24 H 2.639538 3.894326 2.582639 4.397440 4.287701 25 H 5.013328 6.345587 4.973339 6.215174 6.004614 26 H 6.646001 7.779465 6.628600 6.660905 6.571680 27 H 6.687432 7.432435 6.691099 5.517359 5.683415 28 H 5.158280 5.494998 5.174098 3.337299 3.823612 29 C 6.953283 5.646359 5.969463 5.776920 6.849453 30 H 7.288245 5.924341 6.095087 6.558067 7.596393 31 H 7.860765 6.519079 6.985983 6.379316 7.468404 32 H 6.889106 5.806686 5.896515 5.589581 6.658873 33 H 6.264387 4.687492 5.617148 5.164816 6.151684 34 H 4.099662 2.699104 3.824485 3.040672 3.951115 16 17 18 19 20 16 H 0.000000 17 H 1.768103 0.000000 18 C 3.284510 4.050329 0.000000 19 C 3.330565 4.602181 1.408626 0.000000 20 C 4.572735 5.930627 2.447818 1.395060 0.000000 21 C 5.534804 6.686121 2.831262 2.417092 1.396576 22 C 5.516157 6.333822 2.446571 2.782326 2.412769 23 C 4.535368 5.108478 1.406579 2.403136 2.784358 24 H 4.984318 5.196086 2.163766 3.396940 3.871689 25 H 6.493103 7.188101 3.426239 3.869623 3.400097 26 H 6.520195 7.734892 3.918343 3.403440 2.158340 27 H 5.019354 6.546446 3.427987 2.154900 1.087293 28 H 2.800412 4.263480 2.167381 1.088918 2.140494 29 C 5.781579 5.532304 6.230443 6.430225 7.585030 30 H 6.670600 6.323137 6.741345 7.048810 8.148667 31 H 6.271078 6.044926 7.101586 7.181909 8.328481 32 H 5.468500 5.545786 5.652986 5.682148 6.746139 33 H 5.417724 4.543085 6.524360 7.007155 8.335253 34 H 3.569721 2.479032 4.649934 5.344175 6.726032 21 22 23 24 25 21 C 0.000000 22 C 1.395044 0.000000 23 C 2.418458 1.396917 0.000000 24 H 3.394385 2.142635 1.087530 0.000000 25 H 2.156019 1.087314 2.155754 2.460155 0.000000 26 H 1.087081 2.157434 3.405058 4.290380 2.486998 27 H 2.157492 3.399903 3.871634 4.958982 4.301186 28 H 3.393875 3.871021 3.398294 4.310854 4.958334 29 C 8.462118 8.326691 7.285315 7.473529 9.188400 30 H 8.905034 8.678983 7.651469 7.745279 9.460165 31 H 9.299813 9.254089 8.231707 8.467624 10.153998 32 H 7.664265 7.655057 6.730681 7.049858 8.547171 33 H 9.156637 8.812256 7.564342 7.549534 9.640852 34 H 7.441220 6.977412 5.654450 5.592268 7.790217 26 27 28 29 30 26 H 0.000000 27 H 2.487961 0.000000 28 H 4.289190 2.457776 0.000000 29 C 9.405273 7.962274 5.901315 0.000000 30 H 9.826530 8.578807 6.641499 1.099357 0.000000 31 H 10.227025 8.608173 6.533295 1.097487 1.760593 32 H 8.560801 7.051776 5.134628 1.093484 1.772672 33 H 10.195767 8.852865 6.514293 2.198606 2.675277 34 H 8.519995 7.385945 5.015372 3.489123 4.089461 31 32 33 34 31 H 0.000000 32 H 1.769397 0.000000 33 H 2.453346 3.094463 0.000000 34 H 4.131499 3.818812 2.301102 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0434559 0.3240154 0.2977380 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.1453039417 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004083 0.003099 -0.001299 Rot= 1.000000 -0.000147 0.000195 -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) = -796.933402020 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 0.002717672 0.002764522 -0.002400656 2 6 -0.004108303 -0.005282692 0.003302969 3 6 0.000870357 0.006787099 0.000425431 4 1 0.000513469 -0.004333153 -0.001408418 5 6 -0.000030603 0.000095112 -0.000050200 6 1 0.000030467 -0.000016406 -0.000017924 7 1 -0.000012540 -0.000007745 0.000006546 8 1 -0.000011147 -0.000041551 0.000010448 9 14 -0.000129763 0.000086067 -0.000020931 10 6 0.000000204 -0.000040480 -0.000066787 11 1 0.000011559 0.000007547 0.000009734 12 1 0.000021418 0.000013388 0.000004395 13 1 0.000017710 0.000026826 0.000022081 14 6 -0.000004152 -0.000017264 -0.000015178 15 1 0.000016095 0.000012309 -0.000004158 16 1 0.000015805 -0.000026364 0.000002643 17 1 0.000002872 0.000016404 -0.000003045 18 6 -0.000036974 -0.000043371 0.000079138 19 6 -0.000000197 0.000078024 -0.000027601 20 6 -0.000005786 -0.000033812 0.000003016 21 6 -0.000004158 0.000014666 0.000012831 22 6 0.000011134 0.000000901 0.000011316 23 6 0.000037371 0.000030720 -0.000022917 24 1 -0.000004518 0.000001663 -0.000001175 25 1 0.000001408 -0.000003805 0.000002189 26 1 -0.000003283 -0.000002455 0.000002977 27 1 0.000005545 -0.000013917 0.000003838 28 1 -0.000005174 -0.000032714 0.000004082 29 6 -0.000003080 -0.000155757 0.000013098 30 1 0.000049494 -0.000004713 -0.000006502 31 1 -0.000033367 0.000001643 0.000006111 32 1 -0.000010129 -0.000014948 0.000022096 33 1 0.000034641 0.000063820 -0.000001381 34 1 0.000045952 0.000070438 0.000101938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787099 RMS 0.001190809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003533300 RMS 0.000424976 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= -2.01D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 9.9090D-01 5.9548D-01 Trust test= 1.00D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00095 0.00162 0.00192 0.00247 Eigenvalues --- 0.00290 0.01028 0.01445 0.01926 0.01978 Eigenvalues --- 0.02072 0.02115 0.02142 0.02143 0.02156 Eigenvalues --- 0.02176 0.02477 0.02917 0.03076 0.03273 Eigenvalues --- 0.03712 0.04097 0.04292 0.04825 0.05248 Eigenvalues --- 0.05361 0.05495 0.05572 0.05665 0.05846 Eigenvalues --- 0.06995 0.07174 0.08972 0.11655 0.12621 Eigenvalues --- 0.13510 0.13798 0.14795 0.15250 0.15624 Eigenvalues --- 0.15796 0.15971 0.15996 0.15998 0.16002 Eigenvalues --- 0.16004 0.16008 0.16029 0.16053 0.16191 Eigenvalues --- 0.16268 0.16324 0.16701 0.17087 0.17416 Eigenvalues --- 0.18561 0.19697 0.19823 0.19993 0.20385 Eigenvalues --- 0.21587 0.22010 0.22026 0.23475 0.25056 Eigenvalues --- 0.28490 0.32184 0.32658 0.33776 0.33831 Eigenvalues --- 0.33885 0.34061 0.34080 0.34093 0.34101 Eigenvalues --- 0.34105 0.34169 0.34318 0.34473 0.34603 Eigenvalues --- 0.34687 0.34738 0.34990 0.35079 0.35124 Eigenvalues --- 0.35126 0.35152 0.35197 0.41344 0.41408 Eigenvalues --- 0.44665 0.45536 0.46258 0.46336 0.59621 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.04991505D-06 EMin= 8.05211458D-04 Quartic linear search produced a step of 0.04393. Iteration 1 RMS(Cart)= 0.00546949 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53263 0.00006 0.00001 0.00006 0.00007 2.53270 R2 2.84308 0.00011 0.00002 0.00036 0.00039 2.84347 R3 2.06184 -0.00001 0.00000 -0.00004 -0.00004 2.06180 R4 2.88059 -0.00010 0.00004 -0.00027 -0.00024 2.88035 R5 2.06249 0.00004 -0.00001 0.00010 0.00010 2.06259 R6 2.08666 -0.00003 0.00003 -0.00009 -0.00006 2.08660 R7 2.92000 -0.00005 0.00000 0.00005 0.00005 2.92005 R8 3.62956 0.00005 0.00008 0.00006 0.00014 3.62971 R9 2.06783 0.00003 -0.00004 0.00007 0.00003 2.06786 R10 2.07139 0.00000 0.00000 0.00001 0.00001 2.07140 R11 2.07169 0.00002 0.00000 0.00003 0.00003 2.07172 R12 3.58051 -0.00005 -0.00002 -0.00029 -0.00031 3.58020 R13 3.58388 -0.00002 0.00003 -0.00007 -0.00004 3.58384 R14 3.58227 0.00004 -0.00001 0.00017 0.00015 3.58242 R15 2.07194 0.00001 0.00000 0.00005 0.00005 2.07199 R16 2.07217 -0.00002 0.00000 -0.00006 -0.00006 2.07211 R17 2.07123 -0.00001 0.00000 -0.00003 -0.00003 2.07120 R18 2.07191 0.00001 0.00000 0.00000 0.00000 2.07192 R19 2.07215 0.00000 0.00000 0.00002 0.00002 2.07217 R20 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R21 2.66192 0.00001 0.00000 0.00005 0.00005 2.66196 R22 2.65805 -0.00001 0.00000 -0.00007 -0.00007 2.65798 R23 2.63628 0.00001 0.00000 0.00001 0.00001 2.63629 R24 2.05776 -0.00001 0.00000 -0.00002 -0.00002 2.05774 R25 2.63915 0.00000 0.00000 0.00002 0.00002 2.63917 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 R27 2.63625 -0.00001 0.00000 -0.00004 -0.00004 2.63621 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63979 0.00002 0.00000 0.00005 0.00005 2.63984 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05513 0.00000 0.00000 0.00002 0.00002 2.05515 R32 2.07748 -0.00002 0.00000 -0.00006 -0.00005 2.07743 R33 2.07395 -0.00001 -0.00002 -0.00011 -0.00013 2.07382 R34 2.06639 0.00000 -0.00001 0.00007 0.00006 2.06645 A1 2.23339 0.00002 0.00028 0.00002 0.00030 2.23368 A2 2.04385 -0.00005 -0.00017 -0.00031 -0.00048 2.04338 A3 2.00459 0.00003 -0.00012 0.00036 0.00024 2.00483 A4 2.23418 0.00011 0.00047 0.00032 0.00077 2.23495 A5 2.00960 0.00022 -0.00007 0.00057 0.00049 2.01009 A6 2.03598 -0.00019 -0.00019 -0.00072 -0.00093 2.03505 A7 1.89755 0.00005 0.00010 -0.00061 -0.00052 1.89702 A8 1.98817 -0.00036 -0.00003 0.00017 0.00015 1.98832 A9 1.93486 0.00035 0.00037 -0.00101 -0.00064 1.93422 A10 1.90784 -0.00119 -0.00121 0.00013 -0.00107 1.90676 A11 1.79315 0.00127 0.00126 0.00084 0.00209 1.79524 A12 1.93168 0.00001 -0.00038 0.00053 0.00016 1.93184 A13 1.96575 -0.00002 0.00023 -0.00036 -0.00013 1.96562 A14 1.93648 0.00000 -0.00008 0.00015 0.00007 1.93655 A15 1.93067 0.00006 -0.00008 0.00037 0.00030 1.93097 A16 1.87721 -0.00001 -0.00009 -0.00024 -0.00033 1.87687 A17 1.86844 -0.00001 0.00001 0.00012 0.00013 1.86857 A18 1.88170 -0.00002 0.00000 -0.00004 -0.00005 1.88166 A19 1.92997 -0.00001 -0.00005 -0.00030 -0.00035 1.92962 A20 1.90847 -0.00002 0.00009 -0.00001 0.00008 1.90855 A21 1.89800 0.00002 -0.00001 0.00012 0.00011 1.89810 A22 1.90895 0.00004 -0.00003 0.00052 0.00048 1.90944 A23 1.91855 -0.00002 0.00007 -0.00005 0.00002 1.91858 A24 1.89958 -0.00002 -0.00007 -0.00028 -0.00035 1.89923 A25 1.94561 -0.00001 0.00008 -0.00016 -0.00008 1.94552 A26 1.92983 0.00000 -0.00010 0.00010 0.00000 1.92982 A27 1.95801 -0.00001 0.00000 -0.00005 -0.00004 1.95796 A28 1.87364 0.00001 0.00003 0.00004 0.00007 1.87371 A29 1.88039 -0.00001 0.00001 -0.00018 -0.00017 1.88022 A30 1.87261 0.00002 -0.00002 0.00027 0.00025 1.87286 A31 1.93161 0.00001 -0.00008 0.00016 0.00008 1.93169 A32 1.94730 -0.00005 0.00004 -0.00071 -0.00067 1.94662 A33 1.95078 0.00003 0.00007 0.00046 0.00053 1.95131 A34 1.87518 0.00001 -0.00001 -0.00002 -0.00003 1.87515 A35 1.87982 -0.00001 -0.00004 0.00007 0.00003 1.87985 A36 1.87579 0.00001 0.00001 0.00006 0.00006 1.87585 A37 2.10401 -0.00006 0.00002 -0.00040 -0.00038 2.10362 A38 2.13335 0.00007 -0.00002 0.00043 0.00041 2.13376 A39 2.04582 -0.00001 0.00000 -0.00003 -0.00003 2.04579 A40 2.12292 0.00000 0.00000 -0.00002 -0.00002 2.12290 A41 2.09202 -0.00001 0.00000 -0.00005 -0.00004 2.09198 A42 2.06824 0.00001 0.00000 0.00007 0.00006 2.06830 A43 2.09363 0.00001 0.00000 0.00003 0.00003 2.09366 A44 2.09377 0.00000 0.00000 0.00003 0.00003 2.09380 A45 2.09578 -0.00001 0.00000 -0.00006 -0.00006 2.09572 A46 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 A47 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 A48 2.09824 0.00000 0.00000 0.00001 0.00001 2.09825 A49 2.09518 0.00000 0.00000 -0.00001 -0.00001 2.09517 A50 2.09560 0.00000 0.00000 -0.00001 -0.00001 2.09559 A51 2.09240 0.00001 0.00000 0.00002 0.00002 2.09243 A52 2.12135 0.00002 0.00000 0.00005 0.00005 2.12140 A53 2.09100 -0.00001 0.00000 -0.00005 -0.00004 2.09096 A54 2.07084 -0.00001 0.00000 -0.00001 -0.00001 2.07083 A55 1.94960 0.00007 0.00009 0.00020 0.00029 1.94990 A56 1.92491 -0.00004 -0.00010 0.00008 -0.00002 1.92489 A57 1.96270 -0.00001 0.00004 -0.00020 -0.00016 1.96254 A58 1.85933 -0.00001 0.00002 0.00013 0.00015 1.85948 A59 1.88282 -0.00003 0.00001 -0.00043 -0.00042 1.88240 A60 1.88009 0.00003 -0.00006 0.00022 0.00016 1.88025 D1 -0.14090 0.00097 0.00055 0.00417 0.00472 -0.13618 D2 3.09328 -0.00083 -0.00163 0.00182 0.00019 3.09347 D3 3.05991 0.00096 0.00079 0.00272 0.00351 3.06342 D4 0.01091 -0.00084 -0.00139 0.00037 -0.00102 0.00989 D5 1.86931 -0.00001 -0.00174 -0.00662 -0.00836 1.86094 D6 -2.34964 -0.00001 -0.00172 -0.00627 -0.00800 -2.35763 D7 -0.25070 -0.00001 -0.00184 -0.00607 -0.00791 -0.25861 D8 -1.33039 0.00000 -0.00198 -0.00522 -0.00719 -1.33758 D9 0.73385 0.00000 -0.00196 -0.00487 -0.00683 0.72703 D10 2.83280 0.00000 -0.00208 -0.00466 -0.00674 2.82605 D11 1.22173 -0.00353 0.00000 0.00000 0.00000 1.22173 D12 -0.91030 -0.00179 0.00150 0.00016 0.00167 -0.90864 D13 -3.10269 -0.00181 0.00173 0.00014 0.00187 -3.10082 D14 -2.01365 -0.00169 0.00222 0.00244 0.00465 -2.00900 D15 2.13750 0.00005 0.00372 0.00260 0.00632 2.14382 D16 -0.05488 0.00003 0.00395 0.00257 0.00652 -0.04836 D17 1.06316 -0.00040 0.00007 0.00423 0.00430 1.06745 D18 -3.11457 -0.00042 0.00006 0.00377 0.00383 -3.11074 D19 -1.02700 -0.00041 -0.00005 0.00406 0.00401 -1.02299 D20 -1.06320 0.00066 0.00087 0.00480 0.00567 -1.05754 D21 1.04226 0.00064 0.00086 0.00434 0.00520 1.04745 D22 3.12982 0.00065 0.00075 0.00463 0.00538 3.13520 D23 -3.02597 -0.00020 0.00024 0.00344 0.00367 -3.02229 D24 -0.92051 -0.00022 0.00023 0.00298 0.00321 -0.91730 D25 1.16706 -0.00021 0.00012 0.00326 0.00339 1.17045 D26 1.15193 -0.00034 -0.00025 0.00273 0.00248 1.15441 D27 -0.95103 -0.00037 -0.00023 0.00229 0.00205 -0.94899 D28 -3.02313 -0.00035 -0.00020 0.00256 0.00236 -3.02076 D29 -3.10675 0.00055 0.00067 0.00204 0.00271 -3.10404 D30 1.07347 0.00052 0.00069 0.00159 0.00228 1.07575 D31 -0.99862 0.00053 0.00072 0.00186 0.00259 -0.99603 D32 -1.07175 -0.00015 -0.00021 0.00287 0.00266 -1.06908 D33 3.10847 -0.00018 -0.00019 0.00242 0.00223 3.11070 D34 1.03638 -0.00016 -0.00016 0.00270 0.00254 1.03892 D35 -3.11086 0.00000 0.00031 0.00462 0.00493 -3.10592 D36 -1.02802 0.00000 0.00032 0.00463 0.00496 -1.02306 D37 1.06168 0.00002 0.00023 0.00501 0.00524 1.06692 D38 -1.00817 0.00000 0.00037 0.00475 0.00512 -1.00305 D39 1.07466 0.00000 0.00038 0.00476 0.00514 1.07981 D40 -3.11882 0.00002 0.00029 0.00514 0.00543 -3.11339 D41 1.07648 -0.00001 0.00031 0.00470 0.00501 1.08149 D42 -3.12387 -0.00001 0.00032 0.00471 0.00503 -3.11884 D43 -1.03417 0.00001 0.00023 0.00508 0.00531 -1.02885 D44 3.13406 0.00001 0.00018 0.00400 0.00418 3.13824 D45 -1.06206 0.00000 0.00014 0.00361 0.00376 -1.05830 D46 1.03882 0.00000 0.00023 0.00351 0.00373 1.04256 D47 1.01831 0.00001 0.00020 0.00405 0.00426 1.02257 D48 3.10537 0.00000 0.00017 0.00367 0.00384 3.10921 D49 -1.07693 0.00000 0.00025 0.00356 0.00381 -1.07312 D50 -1.07802 0.00002 0.00018 0.00397 0.00415 -1.07386 D51 1.00905 0.00001 0.00014 0.00358 0.00373 1.01278 D52 3.10993 0.00001 0.00023 0.00348 0.00370 3.11364 D53 1.04472 0.00000 -0.00022 -0.00569 -0.00590 1.03881 D54 -2.10079 -0.00001 -0.00028 -0.00625 -0.00653 -2.10731 D55 -3.12333 -0.00001 -0.00024 -0.00601 -0.00625 -3.12958 D56 0.01435 -0.00002 -0.00030 -0.00657 -0.00687 0.00748 D57 -1.03296 0.00001 -0.00028 -0.00558 -0.00586 -1.03881 D58 2.10473 0.00001 -0.00034 -0.00614 -0.00648 2.09824 D59 3.13810 0.00001 -0.00008 -0.00008 -0.00016 3.13795 D60 -0.00194 -0.00001 -0.00005 -0.00130 -0.00134 -0.00328 D61 0.00023 0.00001 -0.00002 0.00046 0.00044 0.00067 D62 -3.13981 -0.00001 0.00001 -0.00076 -0.00075 -3.14056 D63 -3.13690 0.00000 0.00007 0.00046 0.00053 -3.13637 D64 0.00337 0.00000 0.00006 0.00077 0.00083 0.00420 D65 0.00091 0.00000 0.00001 -0.00009 -0.00008 0.00083 D66 3.14118 0.00000 0.00000 0.00023 0.00022 3.14140 D67 -0.00076 -0.00001 0.00002 -0.00065 -0.00063 -0.00139 D68 -3.14122 -0.00001 0.00002 -0.00067 -0.00065 3.14131 D69 3.13930 0.00001 -0.00001 0.00055 0.00054 3.13984 D70 -0.00116 0.00001 -0.00001 0.00053 0.00052 -0.00064 D71 0.00016 0.00001 -0.00001 0.00045 0.00044 0.00060 D72 -3.14089 0.00000 0.00000 0.00005 0.00004 -3.14085 D73 3.14062 0.00001 -0.00001 0.00048 0.00047 3.14109 D74 -0.00043 0.00000 0.00000 0.00007 0.00007 -0.00037 D75 0.00095 0.00000 0.00000 -0.00009 -0.00009 0.00087 D76 -3.14118 -0.00001 0.00001 -0.00045 -0.00044 3.14156 D77 -3.14118 0.00000 0.00000 0.00031 0.00031 -3.14087 D78 -0.00012 0.00000 0.00000 -0.00005 -0.00004 -0.00017 D79 -0.00151 0.00000 -0.00001 -0.00009 -0.00009 -0.00161 D80 3.14138 0.00000 0.00001 -0.00040 -0.00039 3.14099 D81 3.14062 0.00001 -0.00001 0.00027 0.00026 3.14088 D82 0.00033 0.00000 0.00000 -0.00004 -0.00004 0.00029 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.021583 0.001800 NO RMS Displacement 0.005470 0.001200 NO Predicted change in Energy=-1.895912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055309 -0.002452 -0.157600 2 6 0 0.274651 0.722323 0.948227 3 6 0 1.360366 0.526446 1.999938 4 1 0 2.335627 0.791944 1.555428 5 6 0 1.432545 -0.909519 2.566073 6 1 0 1.657727 -1.654429 1.796777 7 1 0 2.206420 -0.987991 3.338389 8 1 0 0.476026 -1.194562 3.019621 9 14 0 1.174802 1.806936 3.419524 10 6 0 -0.425867 1.501563 4.385947 11 1 0 -0.564869 2.246919 5.177990 12 1 0 -1.295438 1.564857 3.720978 13 1 0 -0.444334 0.510399 4.853423 14 6 0 1.145034 3.556373 2.687919 15 1 0 1.036157 4.305792 3.480783 16 1 0 2.071846 3.782324 2.147200 17 1 0 0.313454 3.690144 1.986183 18 6 0 2.667905 1.653728 4.577532 19 6 0 3.974531 1.853694 4.090666 20 6 0 5.089268 1.750901 4.923134 21 6 0 4.923791 1.444492 6.275608 22 6 0 3.640688 1.242366 6.784409 23 6 0 2.530364 1.345599 5.943001 24 1 0 1.540630 1.183037 6.363411 25 1 0 3.503097 1.003421 7.836185 26 1 0 5.789896 1.364197 6.927649 27 1 0 6.085791 1.910428 4.518529 28 1 0 4.130742 2.095294 3.040454 29 6 0 0.914155 -1.095293 -0.733965 30 1 0 0.468690 -2.088069 -0.577495 31 1 0 1.016746 -0.966370 -1.818945 32 1 0 1.919311 -1.107232 -0.303500 33 1 0 -0.824162 0.251278 -0.751366 34 1 0 -0.466313 1.498104 1.149354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340247 0.000000 3 C 2.576408 1.524218 0.000000 4 H 2.960639 2.149689 1.104180 0.000000 5 C 3.184014 2.573140 1.545223 2.175302 0.000000 6 H 3.019331 2.877827 2.210411 2.550008 1.094264 7 H 4.221434 3.517070 2.191068 2.522660 1.096135 8 H 3.419483 2.829429 2.187163 3.090014 1.096305 9 Si 4.162087 2.844990 1.920759 2.419210 2.859011 10 C 4.810136 3.593864 3.136004 4.017617 3.546683 11 H 5.823470 4.573847 4.094700 4.863412 4.557946 12 H 4.395946 3.295935 3.330701 4.297864 3.859823 13 H 5.061918 3.976482 3.376326 4.322525 3.281892 14 C 4.685052 3.437431 3.114505 3.215915 4.476796 15 H 5.723710 4.453648 4.072034 4.212213 5.309735 16 H 4.868578 3.745805 3.335960 3.059762 4.753689 17 H 4.277582 3.144332 3.332446 3.560098 4.769229 18 C 5.655976 4.446013 3.102324 3.160093 3.484583 19 C 6.070696 4.984379 3.600915 3.200117 4.052336 20 C 7.364024 6.327590 4.893779 4.454613 5.099529 21 C 8.196458 7.107532 5.641113 5.422592 5.611668 22 C 7.911763 6.757342 5.348231 5.408170 5.225023 23 C 6.720154 5.515839 4.193763 4.426652 4.206472 24 H 6.792286 5.580249 4.416277 4.888934 4.337079 25 H 8.763539 7.612217 6.235429 6.391839 5.976672 26 H 9.217048 8.159866 6.678690 6.412504 6.571122 27 H 7.867148 6.923006 5.530674 4.908636 5.780734 28 H 5.589029 4.596945 3.349468 2.669543 4.066227 29 C 1.504697 2.557824 3.209886 3.289919 3.345667 30 H 2.167255 3.203713 3.778086 4.040952 3.492852 31 H 2.147921 3.325602 4.114662 4.027097 4.405054 32 H 2.171711 2.760253 2.878741 2.689945 2.917272 33 H 1.091058 2.077953 3.523855 3.949416 4.176791 34 H 2.057155 1.091474 2.237045 2.917949 3.377781 6 7 8 9 10 6 H 0.000000 7 H 1.766853 0.000000 8 H 1.761602 1.771594 0.000000 9 Si 3.853255 2.980342 3.107604 0.000000 10 C 4.583170 3.771498 3.154259 1.894562 0.000000 11 H 5.620769 4.639915 4.193543 2.512417 1.096452 12 H 4.773629 4.350450 3.353264 2.500312 1.096514 13 H 4.295139 3.401029 2.667730 2.521641 1.096030 14 C 5.311256 4.711782 4.809259 1.896486 3.094070 15 H 6.224665 5.423461 5.548000 2.503448 3.289458 16 H 5.463751 4.918633 5.298788 2.515086 4.056160 17 H 5.514291 5.224627 4.995475 2.518503 3.330968 18 C 4.438126 2.954171 3.917164 1.895735 3.103431 19 C 4.789200 3.430352 4.762199 2.879427 4.424330 20 C 5.757243 4.280626 5.794921 4.193689 5.546842 21 C 6.350623 4.682770 6.111356 4.726891 5.673880 22 C 6.099182 4.348180 5.488837 4.209725 4.728285 23 C 5.191612 3.512063 4.383933 2.901433 3.344854 24 H 5.377645 3.782512 4.238784 3.031427 2.806944 25 H 6.851569 5.086970 6.098653 5.057023 5.252528 26 H 7.246570 5.590785 7.075108 5.813953 6.716758 27 H 6.302689 4.984284 6.584615 5.033522 6.525829 28 H 4.660789 3.646701 4.917371 2.994065 4.788064 29 C 2.696329 4.273819 3.780373 5.073691 5.895152 30 H 2.690543 4.423124 3.706434 5.625462 6.190432 31 H 3.736005 5.292815 4.874031 5.929399 6.831728 32 H 2.186096 3.655134 3.624063 4.786186 5.856328 33 H 4.035409 5.238923 4.242792 4.879780 5.302248 34 H 3.856056 4.256295 3.411210 2.818210 3.236848 11 12 13 14 15 11 H 0.000000 12 H 1.766868 0.000000 13 H 1.770699 1.765982 0.000000 14 C 3.292247 3.315003 4.061213 0.000000 15 H 3.111712 3.606487 4.298953 1.096411 0.000000 16 H 4.300630 4.328110 4.935616 1.096545 1.767799 17 H 3.611368 3.180391 4.348113 1.096291 1.770636 18 C 3.341145 4.055819 3.327063 3.083801 3.301348 19 C 4.684341 5.290810 4.681090 3.587878 3.875407 20 C 5.681571 6.499558 5.671372 4.879846 5.003554 21 C 5.654559 6.724539 5.631332 5.622326 5.577793 22 C 4.612637 5.818415 4.577323 5.325800 5.204047 23 C 3.313319 4.429697 3.276213 4.171596 4.130122 24 H 2.640112 3.895064 2.583135 4.393001 4.279677 25 H 5.016038 6.346344 4.972138 6.211494 5.996747 26 H 6.650078 7.779779 6.625482 6.660006 6.567488 27 H 6.691740 7.432230 6.686910 5.520086 5.684496 28 H 5.161473 5.494351 5.170113 3.342676 3.828399 29 C 6.950475 5.639611 5.970146 5.779324 6.852058 30 H 7.279146 5.910405 6.089378 6.555920 7.594280 31 H 7.860269 6.514910 6.988283 6.386195 7.475505 32 H 6.889717 5.802679 5.898932 5.594398 6.663451 33 H 6.261555 4.685024 5.623617 5.160432 6.149061 34 H 4.098822 2.702805 3.833559 3.033165 3.946655 16 17 18 19 20 16 H 0.000000 17 H 1.768154 0.000000 18 C 3.285228 4.050373 0.000000 19 C 3.334200 4.604876 1.408650 0.000000 20 C 4.575733 5.932516 2.447832 1.395065 0.000000 21 C 5.535594 6.685606 2.831301 2.417129 1.396587 22 C 5.515103 6.331278 2.446596 2.782341 2.412744 23 C 4.533869 5.105682 1.406544 2.403106 2.784311 24 H 4.981458 5.191500 2.163715 3.396914 3.871653 25 H 6.491173 7.184346 3.426261 3.869641 3.400078 26 H 6.521038 7.734309 3.918381 3.403473 2.158356 27 H 5.023839 6.549813 3.428020 2.154926 1.087296 28 H 2.807673 4.269276 2.167367 1.088907 2.140529 29 C 5.782085 5.537188 6.232556 6.429579 7.585193 30 H 6.667502 6.323313 6.738835 7.044157 8.145204 31 H 6.276435 6.054481 7.106768 7.185037 8.332144 32 H 5.471467 5.553039 5.657540 5.683283 6.747981 33 H 5.408958 4.540280 6.523691 7.002890 8.331715 34 H 3.557472 2.472521 4.647574 5.338432 6.720848 21 22 23 24 25 21 C 0.000000 22 C 1.395021 0.000000 23 C 2.418449 1.396941 0.000000 24 H 3.394384 2.142663 1.087541 0.000000 25 H 2.155994 1.087317 2.155793 2.460203 0.000000 26 H 1.087080 2.157418 3.405059 4.290390 2.486975 27 H 2.157468 3.399859 3.871590 4.958949 4.301140 28 H 3.393920 3.871025 3.398239 4.310793 4.958342 29 C 8.465329 8.332141 7.290539 7.480375 9.195362 30 H 8.904602 8.680495 7.652283 7.747604 9.463347 31 H 9.305861 9.261819 8.239177 8.476164 10.162852 32 H 7.669606 7.663041 6.738585 7.059492 8.556734 33 H 9.156478 8.815046 7.567359 7.555162 9.645565 34 H 7.438721 6.977586 5.655297 5.595845 7.791960 26 27 28 29 30 26 H 0.000000 27 H 2.487927 0.000000 28 H 4.289240 2.457865 0.000000 29 C 9.408628 7.960457 5.896823 0.000000 30 H 9.826523 8.573754 6.633302 1.099330 0.000000 31 H 10.233153 8.610155 6.533339 1.097419 1.760617 32 H 8.566149 7.051084 5.131143 1.093518 1.772404 33 H 10.195667 8.847148 6.506102 2.198933 2.678478 34 H 8.517440 7.379121 5.006576 3.489740 4.088627 31 32 33 34 31 H 0.000000 32 H 1.769475 0.000000 33 H 2.451803 3.093991 0.000000 34 H 4.133267 3.819654 2.301166 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0442394 0.3239479 0.2976063 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.1288621940 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000758 0.000462 -0.000095 Rot= 1.000000 -0.000051 0.000020 -0.000076 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) = -796.933404116 A.U. after 10 cycles NFock= 10 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 0.002662586 0.002663923 -0.002268805 2 6 -0.004001555 -0.005037772 0.003126708 3 6 0.000833085 0.006529904 0.000438992 4 1 0.000516539 -0.004176794 -0.001338503 5 6 -0.000036967 0.000058503 -0.000008400 6 1 0.000006760 -0.000014937 0.000005812 7 1 0.000001428 -0.000004855 0.000009869 8 1 -0.000001505 -0.000012899 0.000006645 9 14 -0.000018630 0.000034050 -0.000004367 10 6 -0.000008212 -0.000002326 -0.000017632 11 1 0.000003019 0.000002347 -0.000002307 12 1 0.000004433 0.000008986 0.000001595 13 1 0.000012133 0.000008361 0.000000581 14 6 0.000005011 -0.000007239 -0.000024657 15 1 0.000007395 0.000004644 -0.000003832 16 1 0.000009808 -0.000008280 0.000000821 17 1 0.000010812 0.000013918 0.000003988 18 6 -0.000013841 -0.000004694 0.000034123 19 6 0.000006416 -0.000013593 -0.000013869 20 6 -0.000003498 0.000003237 0.000006426 21 6 0.000002995 -0.000004628 -0.000006031 22 6 -0.000008802 -0.000003668 0.000005194 23 6 0.000014187 0.000011403 -0.000006285 24 1 -0.000003560 0.000006561 0.000001296 25 1 -0.000003953 0.000006232 0.000001168 26 1 -0.000002351 0.000000605 0.000002521 27 1 0.000002513 -0.000003642 0.000001402 28 1 0.000001246 -0.000003858 0.000004053 29 6 -0.000000177 -0.000048291 0.000035420 30 1 0.000010163 -0.000001301 -0.000007914 31 1 -0.000012955 0.000001323 -0.000006312 32 1 -0.000011047 -0.000003212 0.000002053 33 1 0.000008056 0.000006339 0.000003067 34 1 0.000008468 -0.000008347 0.000017178 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529904 RMS 0.001144243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003440473 RMS 0.000412799 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= -2.10D-06 DEPred=-1.90D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.0015D+00 1.1000D-01 Trust test= 1.11D+00 RLast= 3.67D-02 DXMaxT set to 5.95D-01 ITU= 1 1 0 Eigenvalues --- 0.00078 0.00095 0.00159 0.00191 0.00245 Eigenvalues --- 0.00287 0.01051 0.01445 0.01927 0.01977 Eigenvalues --- 0.02072 0.02120 0.02142 0.02144 0.02156 Eigenvalues --- 0.02195 0.02478 0.02918 0.03075 0.03234 Eigenvalues --- 0.03713 0.04110 0.04209 0.04827 0.05259 Eigenvalues --- 0.05357 0.05499 0.05549 0.05663 0.05846 Eigenvalues --- 0.07004 0.07176 0.09006 0.11523 0.12610 Eigenvalues --- 0.13459 0.13798 0.14650 0.15257 0.15664 Eigenvalues --- 0.15829 0.15976 0.15995 0.15998 0.16002 Eigenvalues --- 0.16005 0.16007 0.16026 0.16053 0.16192 Eigenvalues --- 0.16275 0.16336 0.16498 0.17067 0.17386 Eigenvalues --- 0.18481 0.19695 0.19782 0.19999 0.20383 Eigenvalues --- 0.21560 0.22011 0.22024 0.23470 0.24903 Eigenvalues --- 0.28448 0.32234 0.32804 0.33775 0.33829 Eigenvalues --- 0.33880 0.34059 0.34080 0.34092 0.34101 Eigenvalues --- 0.34105 0.34174 0.34317 0.34469 0.34605 Eigenvalues --- 0.34691 0.34752 0.34988 0.35080 0.35124 Eigenvalues --- 0.35127 0.35153 0.35232 0.41345 0.41407 Eigenvalues --- 0.44664 0.45536 0.46268 0.46336 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.84204685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12579 -0.12579 Iteration 1 RMS(Cart)= 0.00122346 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000020 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 2.53270 0.00000 0.00001 -0.00002 -0.00001 2.53269 R2 2.84347 0.00001 0.00005 0.00003 0.00007 2.84354 R3 2.06180 -0.00001 0.00000 -0.00002 -0.00002 2.06178 R4 2.88035 0.00003 -0.00003 0.00013 0.00010 2.88045 R5 2.06259 -0.00001 0.00001 -0.00004 -0.00003 2.06256 R6 2.08660 -0.00001 -0.00001 -0.00003 -0.00003 2.08656 R7 2.92005 -0.00002 0.00001 -0.00010 -0.00010 2.91995 R8 3.62971 0.00002 0.00002 0.00012 0.00013 3.62984 R9 2.06786 0.00001 0.00000 0.00003 0.00003 2.06789 R10 2.07140 0.00001 0.00000 0.00002 0.00002 2.07142 R11 2.07172 0.00000 0.00000 0.00000 0.00001 2.07172 R12 3.58020 -0.00001 -0.00004 -0.00004 -0.00007 3.58013 R13 3.58384 0.00000 -0.00001 0.00001 0.00001 3.58385 R14 3.58242 0.00001 0.00002 0.00005 0.00007 3.58249 R15 2.07199 0.00000 0.00001 -0.00001 -0.00001 2.07199 R16 2.07211 -0.00001 -0.00001 -0.00001 -0.00002 2.07209 R17 2.07120 0.00000 0.00000 0.00000 0.00000 2.07120 R18 2.07192 0.00000 0.00000 0.00001 0.00001 2.07192 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07169 -0.00001 0.00000 -0.00003 -0.00002 2.07166 R21 2.66196 0.00001 0.00001 0.00001 0.00002 2.66198 R22 2.65798 -0.00001 -0.00001 -0.00002 -0.00003 2.65796 R23 2.63629 0.00000 0.00000 -0.00001 0.00000 2.63629 R24 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 R25 2.63917 0.00000 0.00000 -0.00001 -0.00001 2.63916 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R27 2.63621 0.00000 -0.00001 0.00001 0.00001 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00001 -0.00001 0.00000 2.63983 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05515 0.00000 0.00000 0.00001 0.00001 2.05517 R32 2.07743 -0.00001 -0.00001 -0.00003 -0.00004 2.07739 R33 2.07382 0.00001 -0.00002 0.00003 0.00001 2.07383 R34 2.06645 -0.00001 0.00001 -0.00002 -0.00001 2.06644 A1 2.23368 0.00001 0.00004 0.00001 0.00005 2.23373 A2 2.04338 -0.00001 -0.00006 -0.00004 -0.00010 2.04328 A3 2.00483 0.00000 0.00003 0.00003 0.00006 2.00489 A4 2.23495 0.00007 0.00010 0.00008 0.00018 2.23513 A5 2.01009 0.00012 0.00006 -0.00002 0.00004 2.01014 A6 2.03505 -0.00007 -0.00012 -0.00008 -0.00020 2.03485 A7 1.89702 0.00003 -0.00007 -0.00009 -0.00016 1.89686 A8 1.98832 -0.00035 0.00002 0.00007 0.00009 1.98841 A9 1.93422 0.00044 -0.00008 -0.00007 -0.00016 1.93406 A10 1.90676 -0.00111 -0.00014 0.00014 0.00000 1.90676 A11 1.79524 0.00120 0.00026 0.00009 0.00035 1.79559 A12 1.93184 -0.00008 0.00002 -0.00012 -0.00010 1.93174 A13 1.96562 0.00001 -0.00002 0.00007 0.00005 1.96568 A14 1.93655 0.00000 0.00001 -0.00002 -0.00001 1.93653 A15 1.93097 0.00002 0.00004 0.00010 0.00014 1.93111 A16 1.87687 -0.00001 -0.00004 -0.00010 -0.00014 1.87673 A17 1.86857 -0.00001 0.00002 -0.00002 0.00000 1.86857 A18 1.88166 -0.00001 -0.00001 -0.00005 -0.00005 1.88161 A19 1.92962 -0.00002 -0.00004 -0.00022 -0.00026 1.92936 A20 1.90855 0.00000 0.00001 0.00014 0.00015 1.90871 A21 1.89810 0.00001 0.00001 0.00002 0.00003 1.89814 A22 1.90944 0.00002 0.00006 0.00021 0.00028 1.90971 A23 1.91858 -0.00001 0.00000 -0.00005 -0.00005 1.91853 A24 1.89923 -0.00001 -0.00004 -0.00011 -0.00015 1.89908 A25 1.94552 0.00000 -0.00001 0.00012 0.00011 1.94564 A26 1.92982 0.00001 0.00000 0.00002 0.00002 1.92985 A27 1.95796 -0.00002 -0.00001 -0.00020 -0.00020 1.95776 A28 1.87371 0.00000 0.00001 0.00001 0.00002 1.87373 A29 1.88022 0.00000 -0.00002 -0.00003 -0.00005 1.88017 A30 1.87286 0.00001 0.00003 0.00007 0.00010 1.87297 A31 1.93169 0.00000 0.00001 -0.00009 -0.00008 1.93162 A32 1.94662 -0.00001 -0.00008 -0.00010 -0.00018 1.94644 A33 1.95131 0.00002 0.00007 0.00020 0.00027 1.95158 A34 1.87515 0.00000 0.00000 -0.00002 -0.00003 1.87512 A35 1.87985 -0.00001 0.00000 -0.00005 -0.00005 1.87980 A36 1.87585 0.00000 0.00001 0.00005 0.00006 1.87591 A37 2.10362 -0.00002 -0.00005 -0.00008 -0.00013 2.10349 A38 2.13376 0.00002 0.00005 0.00008 0.00013 2.13390 A39 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A40 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A41 2.09198 0.00000 -0.00001 0.00001 0.00000 2.09198 A42 2.06830 0.00000 0.00001 -0.00001 0.00000 2.06831 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09572 0.00000 -0.00001 0.00000 0.00000 2.09572 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09516 A50 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12140 0.00000 0.00001 0.00001 0.00002 2.12141 A53 2.09096 0.00000 -0.00001 0.00000 -0.00001 2.09095 A54 2.07083 0.00000 0.00000 -0.00001 -0.00001 2.07082 A55 1.94990 0.00003 0.00004 0.00012 0.00016 1.95006 A56 1.92489 -0.00002 0.00000 -0.00011 -0.00011 1.92478 A57 1.96254 0.00000 -0.00002 -0.00004 -0.00006 1.96248 A58 1.85948 0.00000 0.00002 -0.00004 -0.00002 1.85946 A59 1.88240 0.00000 -0.00005 0.00003 -0.00003 1.88237 A60 1.88025 0.00001 0.00002 0.00003 0.00005 1.88031 D1 -0.13618 0.00088 0.00059 0.00001 0.00060 -0.13558 D2 3.09347 -0.00086 0.00002 0.00030 0.00032 3.09379 D3 3.06342 0.00087 0.00044 -0.00005 0.00040 3.06382 D4 0.00989 -0.00086 -0.00013 0.00025 0.00012 0.01001 D5 1.86094 0.00000 -0.00105 0.00001 -0.00104 1.85991 D6 -2.35763 0.00000 -0.00101 -0.00002 -0.00103 -2.35866 D7 -0.25861 -0.00001 -0.00100 -0.00008 -0.00108 -0.25968 D8 -1.33758 0.00001 -0.00090 0.00006 -0.00084 -1.33842 D9 0.72703 0.00000 -0.00086 0.00003 -0.00083 0.72619 D10 2.82605 -0.00001 -0.00085 -0.00003 -0.00088 2.82517 D11 1.22173 -0.00344 0.00000 0.00000 0.00000 1.22173 D12 -0.90864 -0.00179 0.00021 -0.00016 0.00005 -0.90858 D13 -3.10082 -0.00177 0.00024 0.00001 0.00025 -3.10057 D14 -2.00900 -0.00168 0.00059 -0.00030 0.00029 -2.00871 D15 2.14382 -0.00003 0.00079 -0.00045 0.00035 2.14416 D16 -0.04836 -0.00001 0.00082 -0.00028 0.00054 -0.04783 D17 1.06745 -0.00042 0.00054 0.00074 0.00128 1.06873 D18 -3.11074 -0.00042 0.00048 0.00065 0.00113 -3.10961 D19 -1.02299 -0.00042 0.00050 0.00064 0.00115 -1.02185 D20 -1.05754 0.00060 0.00071 0.00071 0.00142 -1.05611 D21 1.04745 0.00060 0.00065 0.00062 0.00127 1.04873 D22 3.13520 0.00060 0.00068 0.00061 0.00129 3.13649 D23 -3.02229 -0.00017 0.00046 0.00059 0.00106 -3.02124 D24 -0.91730 -0.00018 0.00040 0.00050 0.00090 -0.91640 D25 1.17045 -0.00018 0.00043 0.00050 0.00092 1.17137 D26 1.15441 -0.00035 0.00031 -0.00038 -0.00007 1.15435 D27 -0.94899 -0.00036 0.00026 -0.00060 -0.00034 -0.94933 D28 -3.02076 -0.00036 0.00030 -0.00057 -0.00027 -3.02103 D29 -3.10404 0.00053 0.00034 -0.00047 -0.00013 -3.10417 D30 1.07575 0.00051 0.00029 -0.00069 -0.00041 1.07534 D31 -0.99603 0.00052 0.00033 -0.00066 -0.00033 -0.99636 D32 -1.06908 -0.00016 0.00033 -0.00032 0.00001 -1.06907 D33 3.11070 -0.00017 0.00028 -0.00054 -0.00026 3.11044 D34 1.03892 -0.00017 0.00032 -0.00051 -0.00019 1.03873 D35 -3.10592 -0.00001 0.00062 -0.00046 0.00016 -3.10577 D36 -1.02306 0.00000 0.00062 -0.00035 0.00027 -1.02279 D37 1.06692 0.00000 0.00066 -0.00038 0.00028 1.06721 D38 -1.00305 0.00000 0.00064 -0.00029 0.00036 -1.00269 D39 1.07981 0.00001 0.00065 -0.00017 0.00048 1.08028 D40 -3.11339 0.00001 0.00068 -0.00020 0.00049 -3.11291 D41 1.08149 -0.00001 0.00063 -0.00032 0.00031 1.08180 D42 -3.11884 0.00000 0.00063 -0.00020 0.00043 -3.11841 D43 -1.02885 0.00000 0.00067 -0.00023 0.00044 -1.02841 D44 3.13824 0.00000 0.00053 0.00081 0.00133 3.13957 D45 -1.05830 -0.00001 0.00047 0.00066 0.00113 -1.05717 D46 1.04256 0.00000 0.00047 0.00080 0.00127 1.04383 D47 1.02257 0.00001 0.00054 0.00085 0.00139 1.02395 D48 3.10921 0.00000 0.00048 0.00070 0.00119 3.11040 D49 -1.07312 0.00000 0.00048 0.00084 0.00132 -1.07179 D50 -1.07386 0.00001 0.00052 0.00085 0.00137 -1.07249 D51 1.01278 0.00000 0.00047 0.00070 0.00117 1.01395 D52 3.11364 0.00001 0.00047 0.00084 0.00131 3.11494 D53 1.03881 0.00001 -0.00074 -0.00070 -0.00144 1.03738 D54 -2.10731 0.00001 -0.00082 -0.00087 -0.00170 -2.10901 D55 -3.12958 -0.00001 -0.00079 -0.00098 -0.00177 -3.13135 D56 0.00748 -0.00001 -0.00086 -0.00116 -0.00203 0.00545 D57 -1.03881 0.00000 -0.00074 -0.00082 -0.00155 -1.04037 D58 2.09824 0.00000 -0.00082 -0.00100 -0.00181 2.09643 D59 3.13795 0.00000 -0.00002 -0.00042 -0.00044 3.13751 D60 -0.00328 0.00000 -0.00017 -0.00002 -0.00019 -0.00347 D61 0.00067 0.00000 0.00006 -0.00025 -0.00019 0.00048 D62 -3.14056 0.00000 -0.00009 0.00015 0.00005 -3.14051 D63 -3.13637 0.00000 0.00007 0.00022 0.00028 -3.13609 D64 0.00420 0.00000 0.00010 0.00016 0.00027 0.00447 D65 0.00083 0.00000 -0.00001 0.00004 0.00003 0.00086 D66 3.14140 0.00000 0.00003 -0.00001 0.00001 3.14142 D67 -0.00139 0.00000 -0.00008 0.00032 0.00024 -0.00115 D68 3.14131 0.00000 -0.00008 0.00029 0.00020 3.14151 D69 3.13984 0.00000 0.00007 -0.00007 0.00000 3.13984 D70 -0.00064 0.00000 0.00007 -0.00010 -0.00004 -0.00068 D71 0.00060 0.00000 0.00006 -0.00018 -0.00013 0.00048 D72 -3.14085 0.00000 0.00001 -0.00002 -0.00002 -3.14087 D73 3.14109 0.00000 0.00006 -0.00015 -0.00009 3.14100 D74 -0.00037 0.00000 0.00001 0.00001 0.00002 -0.00035 D75 0.00087 0.00000 -0.00001 -0.00002 -0.00003 0.00084 D76 3.14156 0.00000 -0.00006 0.00015 0.00009 -3.14153 D77 -3.14087 0.00000 0.00004 -0.00018 -0.00014 -3.14100 D78 -0.00017 0.00000 -0.00001 -0.00001 -0.00002 -0.00019 D79 -0.00161 0.00000 -0.00001 0.00009 0.00008 -0.00153 D80 3.14099 0.00000 -0.00005 0.00014 0.00009 3.14109 D81 3.14088 0.00000 0.00003 -0.00008 -0.00004 3.14083 D82 0.00029 0.00000 0.00000 -0.00002 -0.00003 0.00027 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005912 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-1.070897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055111 -0.002021 -0.157830 2 6 0 0.274787 0.722502 0.948092 3 6 0 1.360740 0.526570 1.999623 4 1 0 2.335809 0.792214 1.554824 5 6 0 1.433265 -0.909389 2.565592 6 1 0 1.659685 -1.654093 1.796434 7 1 0 2.206537 -0.987514 3.338565 8 1 0 0.476574 -1.195196 3.018303 9 14 0 1.174836 1.806770 3.419522 10 6 0 -0.425825 1.500402 4.385567 11 1 0 -0.565456 2.245472 5.177763 12 1 0 -1.295301 1.563266 3.720454 13 1 0 -0.443622 0.509141 4.852864 14 6 0 1.145068 3.556486 2.688580 15 1 0 1.037358 4.305609 3.481889 16 1 0 2.071562 3.782118 2.147180 17 1 0 0.312939 3.691135 1.987683 18 6 0 2.667809 1.653518 4.577749 19 6 0 3.974543 1.852092 4.090575 20 6 0 5.089242 1.749782 4.923151 21 6 0 4.923648 1.444996 6.275975 22 6 0 3.640451 1.244145 6.785056 23 6 0 2.530158 1.347067 5.943570 24 1 0 1.540340 1.185604 6.364222 25 1 0 3.502756 1.006550 7.837123 26 1 0 5.789727 1.365070 6.928094 27 1 0 6.085836 1.908390 4.518351 28 1 0 4.130845 2.092422 3.040090 29 6 0 0.913388 -1.095275 -0.734362 30 1 0 0.468040 -2.087971 -0.577203 31 1 0 1.015128 -0.966749 -1.819477 32 1 0 1.918854 -1.107093 -0.304633 33 1 0 -0.824328 0.252186 -0.751420 34 1 0 -0.465918 1.498440 1.149492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340244 0.000000 3 C 2.576564 1.524271 0.000000 4 H 2.960672 2.149604 1.104162 0.000000 5 C 3.184282 2.573217 1.545173 2.175245 0.000000 6 H 3.020455 2.878512 2.210417 2.549497 1.094282 7 H 4.221920 3.517126 2.191025 2.523069 1.096148 8 H 3.418936 2.829145 2.187221 3.090037 1.096308 9 Si 4.162086 2.844942 1.920829 2.419562 2.858933 10 C 4.809473 3.593358 3.135744 4.017618 3.546211 11 H 5.822790 4.573354 4.094561 4.863639 4.557573 12 H 4.394863 3.295156 3.330248 4.297608 3.859120 13 H 5.061332 3.976038 3.375946 4.322318 3.281242 14 C 4.685406 3.437755 3.114734 3.216281 4.476854 15 H 5.724338 4.454246 4.072202 4.212303 5.309666 16 H 4.868147 3.745326 3.335511 3.059451 4.753181 17 H 4.278914 3.145630 3.333542 3.561335 4.770108 18 C 5.656210 4.446095 3.102446 3.160719 3.484446 19 C 6.070308 4.983912 3.600147 3.199817 4.050858 20 C 7.363943 6.327352 4.893362 4.454655 5.098572 21 C 8.196972 7.107760 5.641365 5.423311 5.611849 22 C 7.912727 6.757955 5.349052 5.409404 5.226208 23 C 6.721085 5.516483 4.194696 4.427948 4.207791 24 H 6.793639 5.581269 4.417727 4.890587 4.339361 25 H 8.764858 7.613095 6.236587 6.393355 5.978516 26 H 9.217651 8.160141 6.678985 6.413248 6.571404 27 H 7.866764 6.922526 5.529914 4.908262 5.779235 28 H 5.587933 4.595903 3.347827 2.668091 4.063614 29 C 1.504737 2.557885 3.210169 3.290330 3.345822 30 H 2.167388 3.203534 3.777933 4.040987 3.492546 31 H 2.147883 3.325825 4.115213 4.027910 4.405333 32 H 2.171698 2.760379 2.879226 2.690502 2.917717 33 H 1.091047 2.077881 3.523925 3.949286 4.177146 34 H 2.057170 1.091460 2.236947 2.917657 3.377850 6 7 8 9 10 6 H 0.000000 7 H 1.766789 0.000000 8 H 1.761619 1.771573 0.000000 9 Si 3.853189 2.979762 3.108110 0.000000 10 C 4.582990 3.770314 3.154359 1.894523 0.000000 11 H 5.620609 4.638836 4.193721 2.512467 1.096450 12 H 4.773384 4.349160 3.352861 2.500286 1.096502 13 H 4.294793 3.399474 2.667797 2.521451 1.096030 14 C 5.311392 4.711384 4.809791 1.896489 3.094342 15 H 6.224636 5.422608 5.548716 2.503396 3.290399 16 H 5.463063 4.918029 5.298726 2.514950 4.056297 17 H 5.515592 5.224974 4.996517 2.518702 3.330905 18 C 4.437602 2.953540 3.917723 1.895770 3.103377 19 C 4.786960 3.428517 4.761462 2.879363 4.424245 20 C 5.755396 4.279449 5.794656 4.193653 5.546814 21 C 6.350125 4.682753 6.112242 4.726922 5.673938 22 C 6.099964 4.349104 5.490803 4.209824 4.728405 23 C 5.192631 3.512983 4.386057 2.901559 3.344954 24 H 5.379852 3.784292 4.242049 3.031616 2.807130 25 H 6.853163 5.088565 6.101351 5.057149 5.252702 26 H 7.246139 5.590941 7.076088 5.813983 6.716833 27 H 6.300073 4.982681 6.583783 5.033455 6.525780 28 H 4.657218 3.643906 4.915547 2.993919 4.787905 29 C 2.697067 4.274645 3.779324 5.073951 5.894464 30 H 2.691175 4.423418 3.704698 5.625156 6.189063 31 H 3.736671 5.293891 4.873023 5.930011 6.831234 32 H 2.186518 3.656495 3.623512 4.786804 5.856153 33 H 4.036803 5.239368 4.242414 4.879564 5.301460 34 H 3.856836 4.256057 3.411220 2.817832 3.236324 11 12 13 14 15 11 H 0.000000 12 H 1.766870 0.000000 13 H 1.770663 1.766038 0.000000 14 C 3.292520 3.315584 4.061327 0.000000 15 H 3.112743 3.608138 4.299540 1.096415 0.000000 16 H 4.301113 4.328309 4.935509 1.096546 1.767786 17 H 3.610835 3.180685 4.348187 1.096278 1.770597 18 C 3.341322 4.055779 3.326604 3.083665 3.300435 19 C 4.684904 5.290716 4.680255 3.588381 3.875216 20 C 5.682090 6.499512 5.670689 4.879959 5.002724 21 C 5.654829 6.724582 5.631044 5.621873 5.576134 22 C 4.612559 5.818529 4.577472 5.324939 5.201881 23 C 3.313068 4.429800 3.276450 4.170728 4.128111 24 H 2.639201 3.895254 2.584166 4.391773 4.277297 25 H 5.015723 6.346515 4.972637 6.210344 5.994168 26 H 6.650348 7.779838 6.625243 6.659478 6.565677 27 H 6.692394 7.432155 6.686076 5.520459 5.684016 28 H 5.162200 5.494175 5.169011 3.343935 3.829235 29 C 6.949878 5.638399 5.969316 5.780060 6.852861 30 H 7.277808 5.908533 6.087836 6.556189 7.594618 31 H 7.859897 6.513824 6.987585 6.387419 7.476813 32 H 6.889714 5.801977 5.898583 5.595269 6.664243 33 H 6.260624 4.683845 5.623074 5.160477 6.149555 34 H 4.098162 2.702207 3.833297 3.033088 3.947166 16 17 18 19 20 16 H 0.000000 17 H 1.768183 0.000000 18 C 3.285440 4.050400 0.000000 19 C 3.335135 4.605603 1.408661 0.000000 20 C 4.576330 5.932865 2.447837 1.395064 0.000000 21 C 5.535655 6.685299 2.831300 2.417126 1.396584 22 C 5.514763 6.330472 2.446594 2.782345 2.412748 23 C 4.533471 5.104876 1.406531 2.403100 2.784304 24 H 4.980715 5.190211 2.163705 3.396914 3.871652 25 H 6.490574 7.183166 3.426255 3.869644 3.400083 26 H 6.521044 7.733915 3.918380 3.403468 2.158351 27 H 5.024709 6.550480 3.428031 2.154928 1.087299 28 H 2.809450 4.270813 2.167373 1.088902 2.140524 29 C 5.782182 5.538934 6.233168 6.429438 7.585484 30 H 6.667196 6.324616 6.738788 7.043282 8.144799 31 H 6.277114 6.056684 7.107859 7.185591 8.333125 32 H 5.471663 5.554878 5.658583 5.683352 6.748542 33 H 5.408187 4.541192 6.523710 7.002413 8.331498 34 H 3.556596 2.473276 4.647283 5.337859 6.720378 21 22 23 24 25 21 C 0.000000 22 C 1.395026 0.000000 23 C 2.418445 1.396940 0.000000 24 H 3.394384 2.142661 1.087547 0.000000 25 H 2.156004 1.087317 2.155792 2.460198 0.000000 26 H 1.087079 2.157423 3.405056 4.290391 2.486988 27 H 2.157466 3.399865 3.871586 4.958951 4.301147 28 H 3.393913 3.871024 3.398227 4.310787 4.958340 29 C 8.466404 8.333751 7.292034 7.482338 9.197438 30 H 8.905075 8.681592 7.653255 7.749162 9.465012 31 H 9.307491 9.263820 8.240993 8.478290 10.165241 32 H 7.671137 7.665240 6.740670 7.062108 8.559464 33 H 9.156762 8.815707 7.567974 7.556142 9.646543 34 H 7.438488 6.977572 5.655313 5.596101 7.792094 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.289231 2.457867 0.000000 29 C 9.409847 7.960353 5.895756 0.000000 30 H 9.827174 8.572934 6.631489 1.099309 0.000000 31 H 10.234949 8.610839 6.533117 1.097426 1.760594 32 H 8.567823 7.051102 5.130008 1.093512 1.772365 33 H 10.196037 8.846686 6.505056 2.198999 2.678974 34 H 8.517225 7.378533 5.005737 3.489807 4.088533 31 32 33 34 31 H 0.000000 32 H 1.769511 0.000000 33 H 2.451560 3.093914 0.000000 34 H 4.133453 3.819741 2.301103 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0445182 0.3239228 0.2975656 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.1230290921 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000106 0.000006 -0.000032 Rot= 1.000000 0.000004 0.000012 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) = -796.933404226 A.U. after 7 cycles NFock= 7 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 0.002659584 0.002633429 -0.002246491 2 6 -0.003970165 -0.005024056 0.003143740 3 6 0.000793307 0.006541187 0.000423206 4 1 0.000528291 -0.004164479 -0.001324227 5 6 -0.000014434 0.000017316 -0.000001739 6 1 -0.000003143 -0.000008434 0.000002876 7 1 -0.000000653 -0.000004694 0.000005094 8 1 -0.000002561 -0.000000047 0.000003008 9 14 0.000000021 0.000008437 -0.000007760 10 6 -0.000005145 0.000006735 -0.000005343 11 1 0.000001099 0.000007034 -0.000003411 12 1 -0.000002149 0.000005279 0.000001940 13 1 0.000005099 0.000006609 -0.000002653 14 6 0.000007940 -0.000004022 -0.000012459 15 1 0.000007120 0.000003141 -0.000004229 16 1 0.000008286 -0.000004065 -0.000001825 17 1 0.000006988 0.000003196 -0.000005185 18 6 -0.000003620 -0.000002813 0.000006305 19 6 0.000001384 0.000006164 0.000000592 20 6 0.000000684 -0.000006903 0.000001569 21 6 -0.000000489 0.000001391 0.000000429 22 6 -0.000003234 0.000002412 0.000001652 23 6 0.000000888 0.000007088 -0.000000880 24 1 -0.000001850 0.000005027 -0.000000455 25 1 -0.000003554 0.000003211 0.000000463 26 1 -0.000001939 -0.000001698 0.000002562 27 1 0.000000921 -0.000007359 0.000001264 28 1 0.000002245 -0.000007177 -0.000000156 29 6 0.000000264 -0.000006552 0.000016623 30 1 -0.000005055 -0.000003871 0.000001960 31 1 -0.000002423 -0.000004162 0.000000500 32 1 -0.000004124 -0.000005452 0.000003471 33 1 0.000000124 -0.000003590 -0.000000963 34 1 0.000000293 0.000001720 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006541187 RMS 0.001141529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003431651 RMS 0.000411669 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= -1.10D-07 DEPred=-1.07D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.41D-03 DXMaxT set to 5.95D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00079 0.00096 0.00165 0.00195 0.00243 Eigenvalues --- 0.00309 0.01020 0.01443 0.01922 0.01976 Eigenvalues --- 0.02071 0.02124 0.02141 0.02144 0.02157 Eigenvalues --- 0.02234 0.02484 0.02907 0.03072 0.03198 Eigenvalues --- 0.03643 0.04018 0.04184 0.04826 0.05210 Eigenvalues --- 0.05288 0.05486 0.05506 0.05662 0.05835 Eigenvalues --- 0.06997 0.07168 0.09047 0.10683 0.12617 Eigenvalues --- 0.13298 0.13811 0.14412 0.15265 0.15677 Eigenvalues --- 0.15853 0.15952 0.15991 0.16000 0.16003 Eigenvalues --- 0.16006 0.16009 0.16041 0.16060 0.16169 Eigenvalues --- 0.16303 0.16325 0.16407 0.17085 0.17418 Eigenvalues --- 0.18543 0.19680 0.19793 0.20022 0.20383 Eigenvalues --- 0.21534 0.22011 0.22025 0.23463 0.25214 Eigenvalues --- 0.28383 0.32366 0.32883 0.33783 0.33815 Eigenvalues --- 0.33890 0.34053 0.34081 0.34089 0.34101 Eigenvalues --- 0.34107 0.34187 0.34314 0.34459 0.34605 Eigenvalues --- 0.34677 0.34737 0.34985 0.35082 0.35124 Eigenvalues --- 0.35128 0.35153 0.35311 0.41345 0.41406 Eigenvalues --- 0.44660 0.45536 0.46263 0.46336 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: 4 3 2 RFO step: Lambda=-9.47309717D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99952 0.01511 -0.01464 Iteration 1 RMS(Cart)= 0.00023363 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53269 -0.00001 0.00000 -0.00002 -0.00002 2.53268 R2 2.84354 -0.00001 0.00001 -0.00002 -0.00001 2.84353 R3 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 R4 2.88045 0.00001 0.00000 0.00005 0.00004 2.88050 R5 2.06256 0.00000 0.00000 0.00000 0.00000 2.06256 R6 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08655 R7 2.91995 -0.00001 0.00000 -0.00003 -0.00003 2.91992 R8 3.62984 0.00000 0.00000 0.00000 0.00001 3.62985 R9 2.06789 0.00001 0.00000 0.00002 0.00002 2.06791 R10 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R11 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R12 3.58013 0.00000 0.00000 0.00001 0.00000 3.58013 R13 3.58385 0.00000 0.00000 -0.00001 -0.00001 3.58383 R14 3.58249 0.00000 0.00000 0.00002 0.00002 3.58251 R15 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R16 2.07209 0.00000 0.00000 -0.00001 -0.00001 2.07208 R17 2.07120 0.00000 0.00000 0.00000 0.00000 2.07120 R18 2.07192 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R21 2.66198 0.00000 0.00000 0.00001 0.00001 2.66199 R22 2.65796 0.00000 0.00000 -0.00001 -0.00001 2.65795 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05773 0.00000 0.00000 0.00000 0.00000 2.05772 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 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 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07739 0.00000 0.00000 -0.00001 -0.00001 2.07739 R33 2.07383 0.00000 0.00000 0.00001 0.00001 2.07385 R34 2.06644 0.00000 0.00000 -0.00001 -0.00001 2.06643 A1 2.23373 -0.00001 0.00000 -0.00003 -0.00002 2.23370 A2 2.04328 0.00000 -0.00001 0.00002 0.00002 2.04330 A3 2.00489 0.00000 0.00000 0.00001 0.00001 2.00490 A4 2.23513 0.00004 0.00001 -0.00003 -0.00002 2.23511 A5 2.01014 0.00012 0.00001 0.00003 0.00003 2.01017 A6 2.03485 -0.00003 -0.00001 0.00000 -0.00002 2.03483 A7 1.89686 0.00004 -0.00001 -0.00004 -0.00005 1.89681 A8 1.98841 -0.00037 0.00000 -0.00001 -0.00001 1.98840 A9 1.93406 0.00044 -0.00001 -0.00005 -0.00005 1.93401 A10 1.90676 -0.00111 -0.00002 0.00005 0.00004 1.90680 A11 1.79559 0.00119 0.00003 0.00003 0.00006 1.79565 A12 1.93174 -0.00006 0.00000 0.00002 0.00003 1.93177 A13 1.96568 0.00000 0.00000 0.00003 0.00003 1.96570 A14 1.93653 0.00000 0.00000 0.00001 0.00002 1.93655 A15 1.93111 0.00000 0.00000 0.00003 0.00003 1.93114 A16 1.87673 0.00000 0.00000 -0.00004 -0.00005 1.87669 A17 1.86857 0.00000 0.00000 -0.00002 -0.00002 1.86856 A18 1.88161 0.00000 0.00000 -0.00001 -0.00001 1.88159 A19 1.92936 -0.00001 0.00000 -0.00004 -0.00005 1.92931 A20 1.90871 0.00000 0.00000 -0.00002 -0.00002 1.90868 A21 1.89814 0.00001 0.00000 0.00005 0.00005 1.89819 A22 1.90971 0.00001 0.00001 0.00013 0.00014 1.90986 A23 1.91853 -0.00001 0.00000 -0.00008 -0.00008 1.91845 A24 1.89908 -0.00001 -0.00001 -0.00004 -0.00005 1.89903 A25 1.94564 0.00000 0.00000 -0.00001 -0.00001 1.94563 A26 1.92985 0.00001 0.00000 0.00012 0.00012 1.92996 A27 1.95776 -0.00001 0.00000 -0.00011 -0.00011 1.95765 A28 1.87373 0.00000 0.00000 0.00001 0.00001 1.87373 A29 1.88017 0.00000 0.00000 -0.00001 -0.00002 1.88015 A30 1.87297 0.00000 0.00000 0.00001 0.00002 1.87298 A31 1.93162 0.00000 0.00000 0.00001 0.00001 1.93162 A32 1.94644 0.00000 -0.00001 -0.00006 -0.00007 1.94637 A33 1.95158 0.00000 0.00001 0.00005 0.00006 1.95163 A34 1.87512 0.00000 0.00000 -0.00001 -0.00001 1.87511 A35 1.87980 0.00000 0.00000 0.00000 0.00000 1.87980 A36 1.87591 0.00000 0.00000 0.00002 0.00002 1.87593 A37 2.10349 0.00000 -0.00001 -0.00003 -0.00003 2.10346 A38 2.13390 0.00000 0.00001 0.00003 0.00004 2.13393 A39 2.04579 0.00000 0.00000 0.00000 0.00000 2.04578 A40 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A41 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A42 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12141 0.00000 0.00000 0.00000 0.00000 2.12142 A53 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A54 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07082 A55 1.95006 0.00000 0.00000 0.00001 0.00002 1.95007 A56 1.92478 -0.00001 0.00000 -0.00004 -0.00004 1.92474 A57 1.96248 0.00000 0.00000 0.00000 0.00000 1.96247 A58 1.85946 0.00000 0.00000 -0.00001 -0.00001 1.85946 A59 1.88237 0.00000 -0.00001 0.00003 0.00002 1.88239 A60 1.88031 0.00000 0.00000 0.00001 0.00001 1.88032 D1 -0.13558 0.00087 0.00007 -0.00001 0.00006 -0.13553 D2 3.09379 -0.00086 0.00000 0.00008 0.00009 3.09388 D3 3.06382 0.00086 0.00005 -0.00006 -0.00001 3.06381 D4 0.01001 -0.00086 -0.00001 0.00004 0.00002 0.01003 D5 1.85991 0.00000 -0.00012 0.00029 0.00017 1.86007 D6 -2.35866 0.00000 -0.00012 0.00026 0.00014 -2.35852 D7 -0.25968 0.00000 -0.00012 0.00024 0.00013 -0.25956 D8 -1.33842 0.00000 -0.00010 0.00034 0.00023 -1.33819 D9 0.72619 0.00000 -0.00010 0.00031 0.00021 0.72640 D10 2.82517 0.00000 -0.00010 0.00029 0.00019 2.82536 D11 1.22173 -0.00343 0.00000 0.00000 0.00000 1.22173 D12 -0.90858 -0.00178 0.00002 -0.00003 -0.00001 -0.90859 D13 -3.10057 -0.00177 0.00003 -0.00002 0.00001 -3.10056 D14 -2.00871 -0.00168 0.00007 -0.00010 -0.00003 -2.00874 D15 2.14416 -0.00002 0.00009 -0.00013 -0.00003 2.14413 D16 -0.04783 -0.00001 0.00010 -0.00011 -0.00002 -0.04784 D17 1.06873 -0.00042 0.00006 -0.00008 -0.00002 1.06871 D18 -3.10961 -0.00043 0.00006 -0.00010 -0.00005 -3.10966 D19 -1.02185 -0.00042 0.00006 -0.00009 -0.00003 -1.02188 D20 -1.05611 0.00060 0.00008 -0.00006 0.00003 -1.05609 D21 1.04873 0.00059 0.00008 -0.00008 -0.00001 1.04872 D22 3.13649 0.00060 0.00008 -0.00007 0.00001 3.13650 D23 -3.02124 -0.00017 0.00005 -0.00013 -0.00008 -3.02132 D24 -0.91640 -0.00017 0.00005 -0.00016 -0.00011 -0.91651 D25 1.17137 -0.00017 0.00005 -0.00014 -0.00010 1.17127 D26 1.15435 -0.00035 0.00004 0.00026 0.00030 1.15464 D27 -0.94933 -0.00036 0.00003 0.00013 0.00016 -0.94917 D28 -3.02103 -0.00036 0.00003 0.00017 0.00020 -3.02083 D29 -3.10417 0.00052 0.00004 0.00021 0.00025 -3.10393 D30 1.07534 0.00052 0.00003 0.00008 0.00011 1.07545 D31 -0.99636 0.00052 0.00004 0.00011 0.00015 -0.99621 D32 -1.06907 -0.00016 0.00004 0.00029 0.00033 -1.06874 D33 3.11044 -0.00017 0.00003 0.00017 0.00020 3.11064 D34 1.03873 -0.00016 0.00004 0.00020 0.00024 1.03897 D35 -3.10577 0.00000 0.00007 -0.00002 0.00005 -3.10571 D36 -1.02279 0.00000 0.00007 0.00006 0.00013 -1.02266 D37 1.06721 0.00000 0.00008 0.00008 0.00016 1.06737 D38 -1.00269 0.00000 0.00007 0.00001 0.00009 -1.00261 D39 1.08028 0.00000 0.00008 0.00009 0.00017 1.08045 D40 -3.11291 0.00000 0.00008 0.00012 0.00020 -3.11271 D41 1.08180 0.00000 0.00007 0.00000 0.00007 1.08187 D42 -3.11841 0.00000 0.00007 0.00008 0.00015 -3.11826 D43 -1.02841 0.00000 0.00008 0.00010 0.00018 -1.02823 D44 3.13957 0.00000 0.00006 -0.00013 -0.00007 3.13950 D45 -1.05717 0.00000 0.00005 -0.00019 -0.00013 -1.05730 D46 1.04383 0.00000 0.00005 -0.00017 -0.00012 1.04371 D47 1.02395 0.00000 0.00006 -0.00015 -0.00009 1.02386 D48 3.11040 0.00000 0.00006 -0.00021 -0.00015 3.11024 D49 -1.07179 0.00000 0.00006 -0.00019 -0.00014 -1.07193 D50 -1.07249 0.00000 0.00006 -0.00011 -0.00005 -1.07254 D51 1.01395 0.00000 0.00005 -0.00016 -0.00011 1.01384 D52 3.11494 0.00000 0.00005 -0.00015 -0.00010 3.11485 D53 1.03738 0.00000 -0.00009 0.00015 0.00007 1.03744 D54 -2.10901 0.00000 -0.00009 0.00012 0.00003 -2.10898 D55 -3.13135 0.00000 -0.00009 0.00009 -0.00001 -3.13135 D56 0.00545 0.00000 -0.00010 0.00005 -0.00005 0.00540 D57 -1.04037 0.00000 -0.00008 0.00018 0.00009 -1.04028 D58 2.09643 0.00000 -0.00009 0.00014 0.00005 2.09648 D59 3.13751 0.00000 0.00000 0.00001 0.00001 3.13752 D60 -0.00347 0.00000 -0.00002 -0.00006 -0.00008 -0.00355 D61 0.00048 0.00000 0.00001 0.00005 0.00005 0.00053 D62 -3.14051 0.00000 -0.00001 -0.00003 -0.00004 -3.14055 D63 -3.13609 0.00000 0.00001 0.00000 0.00001 -3.13607 D64 0.00447 0.00000 0.00001 0.00004 0.00005 0.00452 D65 0.00086 0.00000 0.00000 -0.00003 -0.00003 0.00083 D66 3.14142 0.00000 0.00000 0.00000 0.00001 3.14143 D67 -0.00115 0.00000 -0.00001 -0.00005 -0.00006 -0.00120 D68 3.14151 0.00000 -0.00001 -0.00004 -0.00005 3.14146 D69 3.13984 0.00000 0.00001 0.00003 0.00004 3.13988 D70 -0.00068 0.00000 0.00001 0.00003 0.00004 -0.00064 D71 0.00048 0.00000 0.00001 0.00003 0.00004 0.00051 D72 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14086 D73 3.14100 0.00000 0.00001 0.00003 0.00003 3.14103 D74 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D75 0.00084 0.00000 0.00000 -0.00001 -0.00002 0.00082 D76 -3.14153 0.00000 -0.00001 -0.00004 -0.00005 -3.14158 D77 -3.14100 0.00000 0.00000 0.00001 0.00002 -3.14099 D78 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -0.00153 0.00000 0.00000 0.00002 0.00001 -0.00152 D80 3.14109 0.00000 -0.00001 -0.00002 -0.00002 3.14106 D81 3.14083 0.00000 0.00000 0.00004 0.00004 3.14088 D82 0.00027 0.00000 0.00000 0.00001 0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.920255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3402 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5047 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5243 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1042 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5452 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9208 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8945 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8965 -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) 1.0965 -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) 1.4087 -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) 1.395 -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) 1.0993 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0974 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.9831 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.0713 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.8716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0634 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.1725 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.5882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6823 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.9274 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 110.8136 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 109.2496 -DE/DX = -0.0011 ! ! A11 A(4,3,9) 102.8797 -DE/DX = 0.0012 ! ! A12 A(5,3,9) 110.6806 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 112.6249 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9552 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.6444 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.529 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0614 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8081 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.544 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.3608 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7553 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4185 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9236 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8091 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4769 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.572 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1714 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3566 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7257 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.313 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.6735 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5229 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8172 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4367 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7045 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4816 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5212 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2633 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.215 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6331 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8616 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5052 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.958 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9661 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.076 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6024 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1765 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2212 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0436 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.069 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8874 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5479 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8026 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6495 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.73 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2817 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.4416 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5394 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8519 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7338 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -7.7684 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 177.2613 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 175.5439 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 0.5735 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 106.5648 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -135.1414 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -14.8788 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -76.686 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 41.6078 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 161.8705 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 70.0 -DE/DX = -0.0034 ! ! D12 D(1,2,3,5) -52.0579 -DE/DX = -0.0018 ! ! D13 D(1,2,3,9) -177.6497 -DE/DX = -0.0018 ! ! D14 D(34,2,3,4) -115.0905 -DE/DX = -0.0017 ! ! D15 D(34,2,3,5) 122.8515 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -2.7402 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 61.2338 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) -178.1678 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -58.5475 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -60.5109 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 60.0875 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 179.7078 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -173.1042 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -52.5057 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 67.1145 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 66.1391 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -54.3925 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -173.0924 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -177.856 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 61.6124 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -57.0875 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.2534 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 178.215 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 59.5151 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) -177.9473 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.6015 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.1465 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.4502 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.8956 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.3563 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.9826 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.6716 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.9236 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.8844 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.5714 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.8068 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.6683 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.2125 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.4093 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.4492 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.095 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.4732 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 59.4373 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.8374 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -179.413 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.3124 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -59.6087 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 120.1166 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.7662 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.1989 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0273 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9378 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.6844 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.2561 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0495 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9901 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0659 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9955 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8997 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0389 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0273 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9584 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9659 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0198 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.048 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9964 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9663 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0107 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0878 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.971 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9565 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00892990 RMS(Int)= 0.00511748 Iteration 2 RMS(Cart)= 0.00011770 RMS(Int)= 0.00511732 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00511732 Iteration 1 RMS(Cart)= 0.00543598 RMS(Int)= 0.00309735 Iteration 2 RMS(Cart)= 0.00330218 RMS(Int)= 0.00344762 Iteration 3 RMS(Cart)= 0.00200334 RMS(Int)= 0.00393708 Iteration 4 RMS(Cart)= 0.00121438 RMS(Int)= 0.00430168 Iteration 5 RMS(Cart)= 0.00073577 RMS(Int)= 0.00454114 Iteration 6 RMS(Cart)= 0.00044565 RMS(Int)= 0.00469184 Iteration 7 RMS(Cart)= 0.00026987 RMS(Int)= 0.00478496 Iteration 8 RMS(Cart)= 0.00016341 RMS(Int)= 0.00484199 Iteration 9 RMS(Cart)= 0.00009894 RMS(Int)= 0.00487674 Iteration 10 RMS(Cart)= 0.00005990 RMS(Int)= 0.00489786 Iteration 11 RMS(Cart)= 0.00003627 RMS(Int)= 0.00491068 Iteration 12 RMS(Cart)= 0.00002196 RMS(Int)= 0.00491845 Iteration 13 RMS(Cart)= 0.00001329 RMS(Int)= 0.00492316 Iteration 14 RMS(Cart)= 0.00000805 RMS(Int)= 0.00492601 Iteration 15 RMS(Cart)= 0.00000487 RMS(Int)= 0.00492774 Iteration 16 RMS(Cart)= 0.00000295 RMS(Int)= 0.00492878 Iteration 17 RMS(Cart)= 0.00000179 RMS(Int)= 0.00492941 Iteration 18 RMS(Cart)= 0.00000108 RMS(Int)= 0.00492980 Iteration 19 RMS(Cart)= 0.00000065 RMS(Int)= 0.00493003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050265 0.006835 -0.152141 2 6 0 0.299834 0.746121 0.937596 3 6 0 1.380689 0.530000 1.990476 4 1 0 2.352959 0.834962 1.565003 5 6 0 1.451276 -0.909246 2.548239 6 1 0 1.688760 -1.648429 1.777073 7 1 0 2.215981 -0.989879 3.329453 8 1 0 0.490416 -1.200854 2.988261 9 14 0 1.182197 1.804376 3.413916 10 6 0 -0.421444 1.487041 4.371450 11 1 0 -0.568301 2.228707 5.165537 12 1 0 -1.288190 1.547944 3.702604 13 1 0 -0.436506 0.494118 4.835303 14 6 0 1.147754 3.556455 2.688872 15 1 0 1.032780 4.302325 3.484232 16 1 0 2.075804 3.788215 2.152747 17 1 0 0.318395 3.689707 1.984436 18 6 0 2.670428 1.654101 4.578640 19 6 0 3.978473 1.860555 4.098288 20 6 0 5.089748 1.760578 4.935711 21 6 0 4.919282 1.450321 6.286686 22 6 0 3.634682 1.241647 6.789051 23 6 0 2.527855 1.342263 5.942733 24 1 0 1.536859 1.174645 6.358182 25 1 0 3.493200 0.999712 7.839627 26 1 0 5.782678 1.372192 6.942573 27 1 0 6.087465 1.925263 4.536129 28 1 0 4.138540 2.105229 3.049374 29 6 0 0.878434 -1.113508 -0.720768 30 1 0 0.415538 -2.094128 -0.540002 31 1 0 0.967619 -1.006041 -1.809303 32 1 0 1.889360 -1.138116 -0.304578 33 1 0 -0.832211 0.268220 -0.738065 34 1 0 -0.436033 1.525314 1.144125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340282 0.000000 3 C 2.575759 1.524307 0.000000 4 H 2.989444 2.148687 1.104236 0.000000 5 C 3.177119 2.580743 1.545157 2.195915 0.000000 6 H 3.024307 2.892700 2.210430 2.579411 1.094298 7 H 4.219628 3.522257 2.191028 2.542064 1.096161 8 H 3.393282 2.834125 2.187240 3.104718 1.096315 9 Si 4.150805 2.833837 1.920837 2.393517 2.861039 10 C 4.782927 3.586163 3.135706 3.999833 3.545895 11 H 5.796295 4.563683 4.094531 4.841500 4.558035 12 H 4.361827 3.287858 3.330241 4.282014 3.856814 13 H 5.034777 3.974647 3.375874 4.311861 3.280824 14 C 4.677140 3.418173 3.114714 3.181529 4.478212 15 H 5.713123 4.434991 4.072196 4.177190 5.311468 16 H 4.869717 3.726257 3.335488 3.023898 4.755269 17 H 4.266193 3.124246 3.333504 3.530573 4.769870 18 C 5.653231 4.438620 3.102519 3.139073 3.489929 19 C 6.077273 4.976377 3.600241 3.179885 4.057237 20 C 7.372805 6.321181 4.893451 4.439421 5.105533 21 C 8.200577 7.102673 5.641459 5.409156 5.618772 22 C 7.909042 6.753243 5.349136 5.394338 5.232407 23 C 6.713368 5.510977 4.194771 4.410495 4.213182 24 H 6.779237 5.576435 4.417784 4.874009 4.343454 25 H 8.758308 7.609200 6.236658 6.379513 5.984342 26 H 9.222782 8.155568 6.679076 6.400769 6.578462 27 H 7.880864 6.916393 5.529995 4.895189 5.786224 28 H 5.600621 4.587205 3.347889 2.646741 4.069347 29 C 1.504782 2.557962 3.210018 3.345969 3.325098 30 H 2.167465 3.203701 3.771058 4.094412 3.466112 31 H 2.147939 3.325878 4.119268 4.085878 4.385370 32 H 2.171732 2.760424 2.882470 2.757407 2.895318 33 H 1.091051 2.077920 3.522838 3.971225 4.171394 34 H 2.054889 1.091464 2.237730 2.903825 3.385343 6 7 8 9 10 6 H 0.000000 7 H 1.766786 0.000000 8 H 1.761626 1.771581 0.000000 9 Si 3.854572 2.980554 3.113062 0.000000 10 C 4.584204 3.765223 3.157449 1.894529 0.000000 11 H 5.622117 4.634946 4.198012 2.512464 1.096453 12 H 4.773542 4.342695 3.351062 2.500382 1.096500 13 H 4.296514 3.391978 2.672766 2.521372 1.096030 14 C 5.311768 4.713873 4.811831 1.896485 3.094499 15 H 6.225445 5.425066 5.552038 2.503401 3.290554 16 H 5.463335 4.922851 5.301165 2.514895 4.056389 17 H 5.515124 5.225746 4.995482 2.518738 3.331206 18 C 4.440625 2.959328 3.928426 1.895783 3.103306 19 C 4.789968 3.438380 4.771890 2.879354 4.424184 20 C 5.758910 4.289944 5.806592 4.193654 5.546752 21 C 6.354143 4.691230 6.125618 4.726940 5.673873 22 C 6.104021 4.354450 5.504383 4.209856 4.728338 23 C 5.196253 3.516445 4.398581 2.901596 3.344885 24 H 5.383251 3.784121 4.253753 3.031675 2.807071 25 H 6.857347 5.092291 6.115142 5.057186 5.252635 26 H 7.250290 5.599584 7.089795 5.814002 6.716770 27 H 6.303353 4.994247 6.595109 5.033450 6.525723 28 H 4.659412 3.654363 4.923691 2.993888 4.787849 29 C 2.679921 4.267154 3.730292 5.069707 5.863721 30 H 2.681152 4.408360 3.640354 5.605316 6.135770 31 H 3.714135 5.288240 4.825173 5.935192 6.807839 32 H 2.152657 3.651690 3.578235 4.794324 5.839222 33 H 4.044101 5.236314 4.218177 4.863801 5.268909 34 H 3.871435 4.258524 3.419230 2.801516 3.227585 11 12 13 14 15 11 H 0.000000 12 H 1.766876 0.000000 13 H 1.770656 1.766047 0.000000 14 C 3.292663 3.315960 4.061397 0.000000 15 H 3.112899 3.608490 4.299609 1.096421 0.000000 16 H 4.301193 4.328663 4.935472 1.096549 1.767784 17 H 3.611115 3.181252 4.348460 1.096276 1.770602 18 C 3.341255 4.055781 3.326330 3.083619 3.300410 19 C 4.684839 5.290750 4.679998 3.588245 3.875102 20 C 5.682032 6.499528 5.670404 4.879834 5.002625 21 C 5.654770 6.724560 5.630746 5.621787 5.576071 22 C 4.612500 5.818474 4.577172 5.324905 5.201872 23 C 3.313005 4.429750 3.276155 4.170724 4.128128 24 H 2.639157 3.895170 2.583883 4.391840 4.277390 25 H 5.015673 6.346432 4.972341 6.210340 5.994196 26 H 6.650294 7.779811 6.624941 6.659391 6.565617 27 H 6.692343 7.432188 6.685796 5.520316 5.683902 28 H 5.162146 5.494240 5.168778 3.343773 3.829109 29 C 6.921851 5.598554 5.931563 5.788499 6.858359 30 H 7.225511 5.845262 6.026516 6.549110 7.582219 31 H 7.840347 6.480173 6.955058 6.409555 7.496966 32 H 6.877336 5.776613 5.873007 5.616914 6.684849 33 H 6.226208 4.643829 5.591962 5.145546 6.130252 34 H 4.084606 2.696757 3.832513 3.003357 3.917308 16 17 18 19 20 16 H 0.000000 17 H 1.768196 0.000000 18 C 3.285266 4.050387 0.000000 19 C 3.334839 4.605468 1.408668 0.000000 20 C 4.576031 5.932737 2.447846 1.395065 0.000000 21 C 5.535392 6.685234 2.831306 2.417127 1.396585 22 C 5.514565 6.330488 2.446595 2.782346 2.412752 23 C 4.533324 5.104931 1.406528 2.403102 2.784309 24 H 4.980652 5.190361 2.163707 3.396921 3.871661 25 H 6.490406 7.183224 3.426254 3.869646 3.400089 26 H 6.520776 7.733846 3.918387 3.403470 2.158353 27 H 5.024392 6.550310 3.428043 2.154933 1.087302 28 H 2.809139 4.270617 2.167377 1.088901 2.140525 29 C 5.806691 5.540997 6.241364 6.455896 7.615202 30 H 6.679022 6.311495 6.733071 7.060294 8.166421 31 H 6.317499 6.071573 7.126130 7.223728 8.375044 32 H 5.508352 5.569146 5.679116 5.722032 6.790107 33 H 5.404045 4.521336 6.515865 7.004893 8.335975 34 H 3.528082 2.441287 4.632771 5.322342 6.705649 21 22 23 24 25 21 C 0.000000 22 C 1.395031 0.000000 23 C 2.418450 1.396941 0.000000 24 H 3.394391 2.142661 1.087551 0.000000 25 H 2.156011 1.087317 2.155791 2.460192 0.000000 26 H 1.087081 2.157428 3.405062 4.290397 2.486998 27 H 2.157469 3.399872 3.871595 4.958963 4.301157 28 H 3.393914 3.871025 3.398228 4.310794 4.958342 29 C 8.485640 8.339127 7.290655 7.468648 9.196904 30 H 8.913501 8.672099 7.635216 7.715386 9.447858 31 H 9.337794 9.278848 8.248814 8.472736 10.173665 32 H 7.702285 7.683033 6.751952 7.061551 8.571504 33 H 9.155553 8.806712 7.554911 7.535969 9.634368 34 H 7.425022 6.965370 5.643118 5.585845 7.781058 26 27 28 29 30 26 H 0.000000 27 H 2.487922 0.000000 28 H 4.289234 2.457872 0.000000 29 C 9.431707 8.000193 5.933172 0.000000 30 H 9.839232 8.607750 6.661754 1.099347 0.000000 31 H 10.268209 8.664287 6.583425 1.097457 1.760640 32 H 8.601208 7.102170 5.179488 1.093522 1.772437 33 H 10.196455 8.856908 6.513652 2.199040 2.678954 34 H 8.503987 7.363536 4.989288 3.488413 4.081889 31 32 33 34 31 H 0.000000 32 H 1.769533 0.000000 33 H 2.451669 3.093968 0.000000 34 H 4.135303 3.821001 2.297800 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0504961 0.3233153 0.2976245 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3910278224 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007573 0.002150 -0.003415 Rot= 1.000000 -0.000055 0.000313 0.000014 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) = -796.932469525 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 0.002948428 0.002585705 -0.002611327 2 6 -0.005733772 -0.007784513 0.004128389 3 6 -0.000275901 0.010345786 0.001652391 4 1 0.001400908 -0.007093096 -0.002043308 5 6 0.001357261 0.000706263 -0.001402597 6 1 0.000066659 -0.000134492 0.000372304 7 1 -0.000006509 0.000053643 -0.000040327 8 1 -0.000031936 0.000404567 -0.000142867 9 14 -0.000868506 -0.000494160 0.001087473 10 6 0.000012755 0.000268581 0.000191986 11 1 -0.000098300 -0.000023603 0.000055543 12 1 0.000022149 -0.000000216 -0.000019734 13 1 0.000029538 -0.000002574 -0.000009622 14 6 0.000058419 -0.000067329 -0.000163271 15 1 0.000040427 -0.000064742 0.000019183 16 1 0.000016309 0.000061959 -0.000017911 17 1 0.000057687 0.000048431 0.000049463 18 6 0.000015760 0.000056668 -0.000017329 19 6 -0.000002935 -0.000018198 0.000046387 20 6 0.000018834 -0.000006471 -0.000006314 21 6 0.000000281 0.000002460 -0.000008034 22 6 -0.000006799 -0.000003351 -0.000008063 23 6 0.000000202 -0.000010125 0.000017342 24 1 0.000009649 0.000013769 -0.000006836 25 1 -0.000003203 0.000005167 0.000000843 26 1 -0.000002040 0.000000891 0.000000977 27 1 -0.000000158 -0.000007508 0.000003768 28 1 0.000037873 0.000011988 0.000000141 29 6 0.000185452 0.000132379 -0.000305347 30 1 -0.000042674 0.000042404 0.000008268 31 1 0.000005431 -0.000033157 -0.000007675 32 1 -0.000132335 0.000051020 -0.000194586 33 1 0.000031907 0.000026785 -0.000085816 34 1 0.000889142 0.000925069 -0.000543492 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345786 RMS 0.001738249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005021481 RMS 0.000667289 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 --- 0.00079 0.00096 0.00165 0.00195 0.00243 Eigenvalues --- 0.00309 0.01020 0.01443 0.01921 0.01977 Eigenvalues --- 0.02071 0.02124 0.02141 0.02144 0.02157 Eigenvalues --- 0.02234 0.02485 0.02904 0.03070 0.03186 Eigenvalues --- 0.03642 0.03975 0.04199 0.04826 0.05254 Eigenvalues --- 0.05287 0.05486 0.05506 0.05662 0.05835 Eigenvalues --- 0.06997 0.07169 0.09048 0.10672 0.12597 Eigenvalues --- 0.13294 0.13810 0.14406 0.15265 0.15677 Eigenvalues --- 0.15844 0.15952 0.15991 0.16000 0.16003 Eigenvalues --- 0.16006 0.16008 0.16041 0.16060 0.16155 Eigenvalues --- 0.16293 0.16314 0.16383 0.17088 0.17440 Eigenvalues --- 0.18540 0.19680 0.19793 0.20021 0.20383 Eigenvalues --- 0.21535 0.22011 0.22025 0.23463 0.25222 Eigenvalues --- 0.28382 0.32366 0.32880 0.33783 0.33815 Eigenvalues --- 0.33890 0.34053 0.34081 0.34089 0.34101 Eigenvalues --- 0.34107 0.34187 0.34314 0.34460 0.34605 Eigenvalues --- 0.34677 0.34738 0.34986 0.35082 0.35124 Eigenvalues --- 0.35128 0.35153 0.35310 0.41345 0.41406 Eigenvalues --- 0.44660 0.45536 0.46263 0.46336 0.59775 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.11878396D-04 EMin= 7.90913515D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03562023 RMS(Int)= 0.00057493 Iteration 2 RMS(Cart)= 0.00083290 RMS(Int)= 0.00006299 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006299 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53277 0.00049 0.00000 0.00010 0.00010 2.53287 R2 2.84363 0.00005 0.00000 0.00077 0.00077 2.84440 R3 2.06179 0.00003 0.00000 0.00004 0.00004 2.06183 R4 2.88052 0.00048 0.00000 0.00106 0.00106 2.88158 R5 2.06257 -0.00004 0.00000 -0.00010 -0.00010 2.06246 R6 2.08670 0.00006 0.00000 0.00039 0.00039 2.08709 R7 2.91992 -0.00134 0.00000 -0.00070 -0.00070 2.91923 R8 3.62986 0.00082 0.00000 0.00277 0.00277 3.63262 R9 2.06792 -0.00015 0.00000 -0.00072 -0.00072 2.06720 R10 2.07145 -0.00004 0.00000 0.00011 0.00011 2.07156 R11 2.07174 -0.00014 0.00000 -0.00003 -0.00003 2.07171 R12 3.58014 0.00011 0.00000 -0.00074 -0.00074 3.57940 R13 3.58384 0.00001 0.00000 0.00043 0.00043 3.58427 R14 3.58251 0.00006 0.00000 0.00014 0.00014 3.58265 R15 2.07200 0.00003 0.00000 -0.00006 -0.00006 2.07194 R16 2.07208 -0.00001 0.00000 -0.00012 -0.00012 2.07196 R17 2.07120 0.00001 0.00000 -0.00005 -0.00005 2.07115 R18 2.07193 -0.00003 0.00000 0.00011 0.00011 2.07204 R19 2.07218 0.00003 0.00000 0.00000 0.00000 2.07218 R20 2.07166 -0.00007 0.00000 -0.00019 -0.00019 2.07147 R21 2.66200 0.00004 0.00000 0.00006 0.00006 2.66205 R22 2.65795 0.00001 0.00000 -0.00009 -0.00009 2.65787 R23 2.63629 0.00000 0.00000 0.00001 0.00001 2.63630 R24 2.05773 0.00001 0.00000 -0.00006 -0.00006 2.05766 R25 2.63916 -0.00002 0.00000 -0.00006 -0.00006 2.63911 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05470 R27 2.63623 0.00000 0.00000 0.00005 0.00005 2.63627 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63984 0.00000 0.00000 -0.00003 -0.00003 2.63981 R30 2.05473 0.00000 0.00000 -0.00003 -0.00003 2.05471 R31 2.05517 -0.00001 0.00000 -0.00002 -0.00002 2.05515 R32 2.07746 -0.00002 0.00000 -0.00013 -0.00013 2.07733 R33 2.07389 0.00001 0.00000 -0.00023 -0.00023 2.07366 R34 2.06646 -0.00020 0.00000 -0.00055 -0.00055 2.06591 A1 2.23373 0.00069 0.00000 0.00706 0.00706 2.24079 A2 2.04328 -0.00029 0.00000 -0.00436 -0.00436 2.03892 A3 2.00488 -0.00040 0.00000 -0.00285 -0.00285 2.00203 A4 2.23373 0.00130 0.00000 0.01218 0.01180 2.24553 A5 2.00654 -0.00019 0.00000 -0.00112 -0.00149 2.00505 A6 2.03597 -0.00082 0.00000 -0.00546 -0.00585 2.03012 A7 1.89551 0.00026 0.00000 0.00168 0.00129 1.89680 A8 1.99741 -0.00022 0.00000 -0.00006 -0.00007 1.99734 A9 1.92253 0.00089 0.00000 0.00738 0.00732 1.92985 A10 1.93490 -0.00249 0.00000 -0.02824 -0.02818 1.90671 A11 1.76531 0.00248 0.00000 0.03146 0.03137 1.79668 A12 1.93392 -0.00061 0.00000 -0.00862 -0.00856 1.92536 A13 1.96570 0.00064 0.00000 0.00555 0.00555 1.97125 A14 1.93654 -0.00010 0.00000 -0.00167 -0.00167 1.93487 A15 1.93115 -0.00066 0.00000 -0.00074 -0.00074 1.93040 A16 1.87669 -0.00021 0.00000 -0.00312 -0.00311 1.87358 A17 1.86856 0.00007 0.00000 0.00006 0.00005 1.86861 A18 1.88159 0.00026 0.00000 -0.00030 -0.00030 1.88129 A19 1.92931 0.00024 0.00000 -0.00226 -0.00227 1.92705 A20 1.90869 -0.00013 0.00000 0.00237 0.00237 1.91106 A21 1.89819 -0.00005 0.00000 0.00033 0.00033 1.89852 A22 1.90986 -0.00001 0.00000 0.00178 0.00179 1.91164 A23 1.91845 -0.00008 0.00000 0.00056 0.00056 1.91901 A24 1.89903 0.00001 0.00000 -0.00280 -0.00280 1.89623 A25 1.94563 0.00019 0.00000 0.00170 0.00170 1.94732 A26 1.92996 -0.00005 0.00000 -0.00096 -0.00096 1.92900 A27 1.95765 -0.00008 0.00000 -0.00170 -0.00170 1.95595 A28 1.87373 -0.00004 0.00000 0.00093 0.00093 1.87466 A29 1.88015 -0.00005 0.00000 -0.00002 -0.00002 1.88014 A30 1.87298 0.00003 0.00000 0.00013 0.00013 1.87311 A31 1.93163 -0.00013 0.00000 -0.00189 -0.00189 1.92973 A32 1.94637 0.00009 0.00000 -0.00047 -0.00047 1.94590 A33 1.95163 0.00008 0.00000 0.00316 0.00316 1.95480 A34 1.87511 -0.00001 0.00000 -0.00040 -0.00040 1.87471 A35 1.87980 0.00001 0.00000 -0.00091 -0.00091 1.87889 A36 1.87593 -0.00005 0.00000 0.00042 0.00042 1.87635 A37 2.10346 0.00007 0.00000 -0.00024 -0.00024 2.10321 A38 2.13393 -0.00003 0.00000 0.00025 0.00025 2.13418 A39 2.04578 -0.00004 0.00000 -0.00002 -0.00002 2.04577 A40 2.12290 0.00002 0.00000 0.00001 0.00001 2.12292 A41 2.09198 0.00003 0.00000 -0.00001 -0.00001 2.09197 A42 2.06831 -0.00005 0.00000 -0.00001 -0.00001 2.06830 A43 2.09366 0.00000 0.00000 -0.00002 -0.00002 2.09364 A44 2.09380 0.00000 0.00000 -0.00001 -0.00001 2.09380 A45 2.09572 0.00000 0.00000 0.00003 0.00003 2.09575 A46 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A47 2.09747 0.00000 0.00000 0.00001 0.00001 2.09749 A48 2.09826 0.00000 0.00000 -0.00002 -0.00002 2.09824 A49 2.09516 0.00001 0.00000 0.00000 0.00000 2.09516 A50 2.09560 -0.00001 0.00000 0.00003 0.00003 2.09563 A51 2.09243 0.00000 0.00000 -0.00003 -0.00003 2.09240 A52 2.12141 0.00001 0.00000 0.00002 0.00002 2.12143 A53 2.09095 -0.00001 0.00000 0.00001 0.00001 2.09097 A54 2.07082 0.00000 0.00000 -0.00003 -0.00003 2.07079 A55 1.95007 -0.00007 0.00000 0.00260 0.00260 1.95266 A56 1.92477 0.00001 0.00000 -0.00306 -0.00306 1.92171 A57 1.96246 0.00007 0.00000 0.00098 0.00097 1.96343 A58 1.85945 0.00000 0.00000 0.00026 0.00026 1.85971 A59 1.88242 0.00006 0.00000 0.00032 0.00031 1.88274 A60 1.88029 -0.00008 0.00000 -0.00119 -0.00119 1.87910 D1 -0.15747 0.00095 0.00000 0.01700 0.01705 -0.14042 D2 3.11582 -0.00162 0.00000 -0.03537 -0.03542 3.08040 D3 3.04186 0.00115 0.00000 0.02052 0.02057 3.06243 D4 0.03197 -0.00142 0.00000 -0.03185 -0.03190 0.00007 D5 1.86009 0.00009 0.00000 -0.03352 -0.03351 1.82658 D6 -2.35850 0.00006 0.00000 -0.03354 -0.03354 -2.39204 D7 -0.25956 0.00002 0.00000 -0.03652 -0.03652 -0.29608 D8 -1.33817 -0.00010 0.00000 -0.03702 -0.03702 -1.37519 D9 0.72642 -0.00014 0.00000 -0.03705 -0.03705 0.68937 D10 2.82536 -0.00018 0.00000 -0.04003 -0.04003 2.78533 D11 1.30899 -0.00502 0.00000 0.00000 0.00001 1.30900 D12 -0.86314 -0.00180 0.00000 0.03582 0.03584 -0.82730 D13 -3.05564 -0.00154 0.00000 0.04139 0.04140 -3.01423 D14 -1.96620 -0.00237 0.00000 0.05344 0.05342 -1.91279 D15 2.14485 0.00085 0.00000 0.08927 0.08925 2.23410 D16 -0.04764 0.00111 0.00000 0.09483 0.09481 0.04716 D17 1.07967 -0.00077 0.00000 0.00717 0.00721 1.08688 D18 -3.09870 -0.00066 0.00000 0.00582 0.00585 -3.09285 D19 -1.01092 -0.00083 0.00000 0.00388 0.00391 -1.00701 D20 -1.07139 0.00103 0.00000 0.02739 0.02737 -1.04402 D21 1.03342 0.00113 0.00000 0.02604 0.02602 1.05944 D22 3.12120 0.00097 0.00000 0.02409 0.02408 -3.13791 D23 -3.01699 -0.00024 0.00000 0.00999 0.00998 -3.00701 D24 -0.91218 -0.00013 0.00000 0.00864 0.00862 -0.90355 D25 1.17560 -0.00030 0.00000 0.00670 0.00668 1.18228 D26 1.16349 -0.00066 0.00000 -0.00287 -0.00296 1.16053 D27 -0.94032 -0.00073 0.00000 -0.00518 -0.00527 -0.94558 D28 -3.01198 -0.00064 0.00000 -0.00337 -0.00346 -3.01544 D29 -3.11691 0.00120 0.00000 0.01746 0.01758 -3.09933 D30 1.06247 0.00114 0.00000 0.01515 0.01527 1.07774 D31 -1.00920 0.00123 0.00000 0.01696 0.01708 -0.99211 D32 -1.06459 -0.00059 0.00000 -0.00191 -0.00194 -1.06654 D33 3.11478 -0.00066 0.00000 -0.00422 -0.00425 3.11053 D34 1.04312 -0.00057 0.00000 -0.00241 -0.00244 1.04068 D35 -3.10571 0.00001 0.00000 0.00539 0.00539 -3.10032 D36 -1.02266 0.00005 0.00000 0.00703 0.00703 -1.01563 D37 1.06737 0.00000 0.00000 0.00540 0.00540 1.07277 D38 -1.00261 0.00001 0.00000 0.00805 0.00805 -0.99456 D39 1.08045 0.00004 0.00000 0.00968 0.00968 1.09013 D40 -3.11271 -0.00001 0.00000 0.00806 0.00806 -3.10465 D41 1.08187 -0.00003 0.00000 0.00606 0.00606 1.08793 D42 -3.11826 0.00000 0.00000 0.00769 0.00769 -3.11056 D43 -1.02823 -0.00005 0.00000 0.00607 0.00607 -1.02216 D44 3.13950 0.00013 0.00000 0.00713 0.00713 -3.13656 D45 -1.05730 0.00009 0.00000 0.00506 0.00506 -1.05224 D46 1.04371 0.00015 0.00000 0.00746 0.00746 1.05117 D47 1.02386 -0.00009 0.00000 0.00732 0.00731 1.03117 D48 3.11024 -0.00012 0.00000 0.00525 0.00525 3.11549 D49 -1.07193 -0.00007 0.00000 0.00765 0.00765 -1.06428 D50 -1.07254 0.00000 0.00000 0.00726 0.00726 -1.06529 D51 1.01384 -0.00003 0.00000 0.00519 0.00519 1.01903 D52 3.11485 0.00002 0.00000 0.00759 0.00759 3.12244 D53 1.03744 -0.00013 0.00000 -0.00334 -0.00334 1.03411 D54 -2.10898 -0.00012 0.00000 -0.00548 -0.00548 -2.11447 D55 -3.13135 0.00010 0.00000 -0.00557 -0.00557 -3.13692 D56 0.00540 0.00010 0.00000 -0.00771 -0.00771 -0.00231 D57 -1.04028 0.00005 0.00000 -0.00476 -0.00476 -1.04504 D58 2.09648 0.00005 0.00000 -0.00691 -0.00691 2.08957 D59 3.13752 0.00000 0.00000 -0.00160 -0.00160 3.13593 D60 -0.00355 0.00001 0.00000 -0.00263 -0.00263 -0.00618 D61 0.00053 0.00000 0.00000 0.00044 0.00044 0.00097 D62 -3.14055 0.00001 0.00000 -0.00059 -0.00059 -3.14114 D63 -3.13607 -0.00001 0.00000 0.00192 0.00192 -3.13415 D64 0.00452 -0.00001 0.00000 0.00220 0.00220 0.00672 D65 0.00083 0.00000 0.00000 -0.00016 -0.00016 0.00068 D66 3.14143 0.00000 0.00000 0.00012 0.00012 3.14155 D67 -0.00120 0.00000 0.00000 -0.00058 -0.00058 -0.00178 D68 3.14146 0.00000 0.00000 -0.00056 -0.00056 3.14090 D69 3.13988 -0.00001 0.00000 0.00044 0.00044 3.14032 D70 -0.00064 0.00000 0.00000 0.00046 0.00046 -0.00018 D71 0.00051 0.00000 0.00000 0.00041 0.00041 0.00092 D72 -3.14086 0.00000 0.00000 0.00003 0.00003 -3.14083 D73 3.14103 0.00000 0.00000 0.00039 0.00039 3.14142 D74 -0.00035 0.00000 0.00000 0.00002 0.00002 -0.00033 D75 0.00082 0.00000 0.00000 -0.00013 -0.00013 0.00069 D76 -3.14158 0.00000 0.00000 -0.00054 -0.00054 3.14107 D77 -3.14099 0.00000 0.00000 0.00025 0.00025 -3.14074 D78 -0.00020 0.00000 0.00000 -0.00016 -0.00016 -0.00036 D79 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D80 3.14106 0.00000 0.00000 -0.00027 -0.00027 3.14079 D81 3.14088 0.00000 0.00000 0.00041 0.00041 3.14129 D82 0.00027 0.00000 0.00000 0.00014 0.00014 0.00041 Item Value Threshold Converged? Maximum Force 0.001339 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.147691 0.001800 NO RMS Displacement 0.035508 0.001200 NO Predicted change in Energy=-2.144301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047803 0.006867 -0.158059 2 6 0 0.320939 0.757993 0.917910 3 6 0 1.398330 0.549394 1.976654 4 1 0 2.376335 0.827983 1.545745 5 6 0 1.478104 -0.889744 2.532431 6 1 0 1.732736 -1.628882 1.767260 7 1 0 2.235535 -0.962001 3.321593 8 1 0 0.515943 -1.190896 2.963047 9 14 0 1.186378 1.808857 3.413340 10 6 0 -0.418854 1.467958 4.359263 11 1 0 -0.579806 2.201775 5.157856 12 1 0 -1.281528 1.522629 3.684747 13 1 0 -0.424153 0.471534 4.815704 14 6 0 1.146302 3.570060 2.710430 15 1 0 1.030906 4.304058 3.516774 16 1 0 2.073825 3.811123 2.177504 17 1 0 0.316190 3.713502 2.009050 18 6 0 2.671019 1.656467 4.582481 19 6 0 3.979801 1.872298 4.108209 20 6 0 5.088486 1.772910 4.949134 21 6 0 4.914540 1.454485 6.297732 22 6 0 3.629123 1.236615 6.794131 23 6 0 2.524972 1.336387 5.944250 24 1 0 1.533335 1.161272 6.355024 25 1 0 3.484954 0.987789 7.842716 26 1 0 5.775882 1.376807 6.956371 27 1 0 6.086859 1.944432 4.554101 28 1 0 4.142567 2.123028 3.061176 29 6 0 0.829393 -1.155288 -0.709525 30 1 0 0.346956 -2.117078 -0.484524 31 1 0 0.890117 -1.084196 -1.802869 32 1 0 1.851039 -1.193689 -0.322336 33 1 0 -0.821733 0.294197 -0.751179 34 1 0 -0.367710 1.587999 1.085320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340337 0.000000 3 C 2.583652 1.524868 0.000000 4 H 2.999873 2.150285 1.104440 0.000000 5 C 3.176226 2.580842 1.544788 2.175076 0.000000 6 H 3.036697 2.900300 2.213721 2.549408 1.093915 7 H 4.222896 3.521612 2.189541 2.525372 1.096220 8 H 3.375662 2.831745 2.186364 3.089608 1.096302 9 Si 4.159136 2.842617 1.922300 2.421987 2.853691 10 C 4.770613 3.590857 3.134126 4.017279 3.534759 11 H 5.785366 4.568697 4.094317 4.865533 4.548113 12 H 4.339563 3.287545 3.323613 4.293928 3.842257 13 H 5.017666 3.978695 3.374568 4.320002 3.268791 14 C 4.704388 3.435414 3.118712 3.223112 4.475670 15 H 5.739054 4.453395 4.074859 4.216424 5.305138 16 H 4.902243 3.739089 3.336991 3.064270 4.751737 17 H 4.302039 3.150499 3.344198 3.575621 4.776384 18 C 5.663493 4.445133 3.104140 3.161485 3.479790 19 C 6.094381 4.980658 3.599666 3.198112 4.046040 20 C 7.389913 6.325372 4.893862 4.453280 5.095589 21 C 8.213280 7.108358 5.643992 5.423686 5.610881 22 C 7.916507 6.760409 5.353205 5.411286 5.225932 23 C 6.718791 5.518731 4.198869 4.430283 4.206197 24 H 6.779359 5.585226 4.422980 4.893965 4.338425 25 H 8.762911 7.616872 6.241544 6.395812 5.979272 26 H 9.235948 8.161026 6.681703 6.413501 6.571102 27 H 7.901190 6.919202 5.529166 4.905574 5.775839 28 H 5.622162 4.589309 3.344152 2.663316 4.056566 29 C 1.505191 2.562755 3.231901 3.378260 3.316870 30 H 2.169611 3.198989 3.777943 4.112634 3.447878 31 H 2.145999 3.334705 4.148697 4.132612 4.379311 32 H 2.172552 2.772810 2.920383 2.802289 2.895023 33 H 1.091074 2.075251 3.526312 3.973465 4.180080 34 H 2.053928 1.091409 2.234295 2.884337 3.411799 6 7 8 9 10 6 H 0.000000 7 H 1.764508 0.000000 8 H 1.761341 1.771425 0.000000 9 Si 3.850472 2.964254 3.106568 0.000000 10 C 4.575831 3.745296 3.145277 1.894136 0.000000 11 H 5.614082 4.616003 4.186653 2.513390 1.096423 12 H 4.763881 4.321458 3.333911 2.499230 1.096434 13 H 4.284498 3.370657 2.660787 2.519696 1.096005 14 C 5.316246 4.701013 4.809144 1.896714 3.096319 15 H 6.225202 5.405609 5.546739 2.502179 3.294701 16 H 5.466105 4.910988 5.297571 2.514740 4.057578 17 H 5.532281 5.221780 5.000313 2.521296 3.332605 18 C 4.427117 2.938683 3.921019 1.895856 3.103655 19 C 4.773637 3.419720 4.763703 2.879250 4.424329 20 C 5.740869 4.274103 5.799727 4.193614 5.547227 21 C 6.336893 4.676951 6.120933 4.726995 5.674763 22 C 6.089071 4.339875 5.501082 4.210013 4.729505 23 C 5.183406 3.499241 4.394419 2.901821 3.345983 24 H 5.373295 3.768697 4.251269 3.032037 2.808587 25 H 6.843128 5.079693 6.113335 5.057368 5.254019 26 H 7.232432 5.587100 7.085668 5.814059 6.717740 27 H 6.284381 4.979872 6.587628 5.033332 6.526047 28 H 4.643096 3.636206 4.913667 2.993623 4.787558 29 C 2.678580 4.273700 3.686097 5.090345 5.842273 30 H 2.688727 4.403119 3.573810 5.595618 6.074637 31 H 3.708438 5.299546 4.781772 5.972132 6.796967 32 H 2.137709 3.671475 3.546298 4.838629 5.844154 33 H 4.070145 5.245226 4.217861 4.865175 5.258959 34 H 3.901954 4.275547 3.468279 2.807784 3.276542 11 12 13 14 15 11 H 0.000000 12 H 1.767400 0.000000 13 H 1.770601 1.766056 0.000000 14 C 3.292650 3.321991 4.061941 0.000000 15 H 3.115628 3.621038 4.300309 1.096476 0.000000 16 H 4.302820 4.332133 4.934860 1.096549 1.767571 17 H 3.605982 3.187568 4.351525 1.096173 1.769973 18 C 3.346084 4.055424 3.322431 3.080775 3.291723 19 C 4.690451 5.289912 4.675201 3.586767 3.867717 20 C 5.688324 6.499107 5.665737 4.876716 4.992226 21 C 5.660883 6.724849 5.627099 5.616405 5.562051 22 C 4.617793 5.819327 4.574775 5.318457 5.186619 23 C 3.317673 4.430516 3.273976 4.165046 4.114844 24 H 2.642200 3.896718 2.583990 4.385786 4.264412 25 H 5.020409 6.347764 4.970960 6.203045 5.977773 26 H 6.656576 7.780220 6.621360 6.653674 6.550910 27 H 6.698893 7.431475 6.680654 5.518233 5.675082 28 H 5.167502 5.492734 5.163404 3.345823 3.827127 29 C 6.905206 5.562090 5.894581 5.841698 6.907001 30 H 7.165740 5.769076 5.948776 6.571926 7.596654 31 H 7.836451 6.451782 6.924818 6.488265 7.573090 32 H 6.889897 5.766113 5.860795 5.691013 6.755487 33 H 6.214023 4.625786 5.583879 5.156276 6.142205 34 H 4.123986 2.756149 3.894284 2.976874 3.904494 16 17 18 19 20 16 H 0.000000 17 H 1.768386 0.000000 18 C 3.283762 4.049588 0.000000 19 C 3.334577 4.606359 1.408697 0.000000 20 C 4.574322 5.931678 2.447885 1.395068 0.000000 21 C 5.531698 6.681375 2.831302 2.417089 1.396556 22 C 5.510017 6.325148 2.446556 2.782310 2.412751 23 C 4.529483 5.100509 1.406483 2.403077 2.784316 24 H 4.976496 5.184864 2.163667 3.396901 3.871657 25 H 6.485146 7.176506 3.426186 3.869596 3.400080 26 H 6.516800 7.729448 3.918385 3.403446 2.158335 27 H 5.023663 6.550383 3.428074 2.154928 1.087299 28 H 2.812514 4.275248 2.167372 1.088869 2.140498 29 C 5.877822 5.599924 6.269201 6.503992 7.663853 30 H 6.723989 6.341492 6.731675 7.085611 8.193824 31 H 6.419398 6.154512 7.173251 7.295741 8.448603 32 H 5.598837 5.645498 5.731752 5.793240 6.860770 33 H 5.415738 4.539316 6.519435 7.011333 8.343312 34 H 3.477965 2.416353 4.633433 5.302786 6.688298 21 22 23 24 25 21 C 0.000000 22 C 1.395055 0.000000 23 C 2.418457 1.396927 0.000000 24 H 3.394378 2.142620 1.087540 0.000000 25 H 2.156037 1.087303 2.155751 2.460110 0.000000 26 H 1.087083 2.157441 3.405061 4.290371 2.487025 27 H 2.157459 3.399884 3.871599 4.958956 4.301170 28 H 3.393845 3.870957 3.398166 4.310743 4.958260 29 C 8.520622 8.358502 7.304530 7.467921 9.207910 30 H 8.922885 8.660179 7.615727 7.676880 9.424975 31 H 9.394712 9.316476 8.279481 8.485698 10.201157 32 H 7.760358 7.727358 6.791580 7.087588 8.607938 33 H 9.161782 8.810788 7.557471 7.536332 9.637617 34 H 7.422212 6.977727 5.660399 5.618350 7.801646 26 27 28 29 30 26 H 0.000000 27 H 2.487932 0.000000 28 H 4.289184 2.457843 0.000000 29 C 9.468116 8.059465 5.995221 0.000000 30 H 9.851263 8.650439 6.705010 1.099277 0.000000 31 H 10.327222 8.751559 6.672604 1.097334 1.760654 32 H 8.659758 7.181198 5.263067 1.093230 1.772348 33 H 10.203279 8.865547 6.520963 2.197488 2.692802 34 H 8.500445 7.336277 4.953067 3.490007 4.086900 31 32 33 34 31 H 0.000000 32 H 1.768428 0.000000 33 H 2.436482 3.088919 0.000000 34 H 4.130906 3.826504 2.291897 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0543987 0.3219981 0.2967923 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9902323421 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004825 0.002681 -0.001290 Rot= 1.000000 -0.000135 0.000203 -0.000271 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) = -796.932685896 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 0.002599665 0.002138872 -0.002249965 2 6 -0.003738889 -0.004391544 0.003362943 3 6 0.000601055 0.006134413 0.000205056 4 1 0.000508498 -0.003803192 -0.001256595 5 6 0.000093749 -0.000177836 0.000059849 6 1 0.000009549 0.000098337 -0.000043965 7 1 -0.000055865 0.000033412 0.000002904 8 1 -0.000020940 0.000000163 -0.000009433 9 14 -0.000073999 -0.000017302 -0.000000631 10 6 0.000029630 0.000024144 0.000008990 11 1 0.000000586 0.000019022 -0.000007622 12 1 0.000004706 0.000004710 -0.000026059 13 1 -0.000040115 0.000002872 0.000006610 14 6 0.000012648 0.000030270 0.000070290 15 1 0.000015458 -0.000010415 -0.000016512 16 1 -0.000002384 0.000004773 -0.000028471 17 1 -0.000007369 -0.000003697 -0.000008510 18 6 0.000039970 0.000056457 -0.000061266 19 6 -0.000009979 -0.000085531 0.000006447 20 6 -0.000002906 0.000029578 -0.000012422 21 6 -0.000019195 -0.000029450 0.000024557 22 6 0.000025814 -0.000001904 -0.000012360 23 6 -0.000034009 -0.000029568 0.000018755 24 1 0.000005294 0.000012119 -0.000006484 25 1 -0.000002027 0.000018378 0.000011362 26 1 -0.000004262 0.000001233 0.000002010 27 1 -0.000001340 -0.000000125 0.000005426 28 1 0.000006739 0.000014417 -0.000015159 29 6 -0.000047008 -0.000011280 -0.000178521 30 1 -0.000002183 -0.000013971 0.000047819 31 1 0.000011061 -0.000059858 0.000035567 32 1 -0.000000842 -0.000045180 0.000003939 33 1 0.000029234 0.000028971 -0.000035774 34 1 0.000069656 0.000028712 0.000097223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134413 RMS 0.001063979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126604 RMS 0.000378455 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= -2.16D-04 DEPred=-2.14D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.0015D+00 6.0247D-01 Trust test= 1.01D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00096 0.00165 0.00195 0.00243 Eigenvalues --- 0.00308 0.01016 0.01443 0.01936 0.01979 Eigenvalues --- 0.02071 0.02124 0.02141 0.02144 0.02157 Eigenvalues --- 0.02234 0.02484 0.02922 0.03085 0.03212 Eigenvalues --- 0.03638 0.03989 0.04134 0.04833 0.05177 Eigenvalues --- 0.05262 0.05485 0.05513 0.05668 0.05842 Eigenvalues --- 0.06982 0.07177 0.09052 0.10717 0.12616 Eigenvalues --- 0.13304 0.13822 0.14434 0.15270 0.15676 Eigenvalues --- 0.15847 0.15950 0.15991 0.16000 0.16003 Eigenvalues --- 0.16006 0.16008 0.16039 0.16059 0.16170 Eigenvalues --- 0.16281 0.16335 0.16410 0.17118 0.17437 Eigenvalues --- 0.18512 0.19681 0.19792 0.20022 0.20389 Eigenvalues --- 0.21536 0.22011 0.22025 0.23464 0.25082 Eigenvalues --- 0.28404 0.32397 0.32967 0.33783 0.33815 Eigenvalues --- 0.33890 0.34053 0.34082 0.34089 0.34101 Eigenvalues --- 0.34108 0.34187 0.34314 0.34463 0.34602 Eigenvalues --- 0.34676 0.34743 0.34986 0.35082 0.35124 Eigenvalues --- 0.35128 0.35153 0.35324 0.41345 0.41406 Eigenvalues --- 0.44660 0.45536 0.46263 0.46336 0.59709 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.28986198D-06 EMin= 7.91245848D-04 Quartic linear search produced a step of 0.05412. Iteration 1 RMS(Cart)= 0.00541301 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 0.00023 0.00001 0.00023 0.00024 2.53311 R2 2.84440 0.00010 0.00004 0.00020 0.00024 2.84464 R3 2.06183 0.00001 0.00000 0.00003 0.00003 2.06186 R4 2.88158 -0.00030 0.00006 -0.00109 -0.00103 2.88056 R5 2.06246 -0.00001 -0.00001 0.00003 0.00003 2.06249 R6 2.08709 -0.00002 0.00002 -0.00004 -0.00002 2.08706 R7 2.91923 0.00004 -0.00004 0.00048 0.00044 2.91967 R8 3.63262 0.00000 0.00015 -0.00028 -0.00013 3.63249 R9 2.06720 -0.00003 -0.00004 -0.00008 -0.00012 2.06708 R10 2.07156 -0.00004 0.00001 -0.00009 -0.00008 2.07148 R11 2.07171 0.00001 0.00000 0.00000 0.00000 2.07171 R12 3.57940 -0.00001 -0.00004 -0.00003 -0.00007 3.57933 R13 3.58427 0.00001 0.00002 -0.00002 0.00000 3.58427 R14 3.58265 -0.00002 0.00001 -0.00008 -0.00008 3.58257 R15 2.07194 0.00001 0.00000 0.00000 0.00000 2.07194 R16 2.07196 0.00001 -0.00001 0.00006 0.00005 2.07201 R17 2.07115 0.00001 0.00000 0.00002 0.00001 2.07116 R18 2.07204 -0.00002 0.00001 -0.00003 -0.00003 2.07201 R19 2.07218 0.00001 0.00000 0.00002 0.00002 2.07220 R20 2.07147 0.00001 -0.00001 0.00004 0.00003 2.07150 R21 2.66205 -0.00001 0.00000 -0.00004 -0.00003 2.66202 R22 2.65787 0.00002 0.00000 0.00005 0.00004 2.65791 R23 2.63630 0.00000 0.00000 -0.00001 -0.00001 2.63629 R24 2.05766 0.00002 0.00000 0.00007 0.00007 2.05773 R25 2.63911 0.00002 0.00000 0.00004 0.00003 2.63914 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63627 -0.00002 0.00000 -0.00004 -0.00003 2.63624 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63981 0.00001 0.00000 0.00003 0.00003 2.63984 R30 2.05471 0.00001 0.00000 0.00001 0.00001 2.05472 R31 2.05515 -0.00001 0.00000 -0.00002 -0.00002 2.05513 R32 2.07733 0.00002 -0.00001 0.00012 0.00011 2.07744 R33 2.07366 -0.00004 -0.00001 -0.00018 -0.00019 2.07347 R34 2.06591 0.00000 -0.00003 0.00007 0.00004 2.06595 A1 2.24079 0.00019 0.00038 0.00096 0.00135 2.24213 A2 2.03892 -0.00009 -0.00024 -0.00043 -0.00067 2.03826 A3 2.00203 -0.00010 -0.00015 -0.00040 -0.00056 2.00147 A4 2.24553 0.00021 0.00064 0.00101 0.00162 2.24715 A5 2.00505 0.00013 -0.00008 0.00022 0.00012 2.00517 A6 2.03012 -0.00024 -0.00032 -0.00113 -0.00147 2.02865 A7 1.89680 0.00007 0.00007 -0.00002 0.00003 1.89683 A8 1.99734 -0.00038 0.00000 -0.00028 -0.00028 1.99706 A9 1.92985 0.00042 0.00040 0.00044 0.00083 1.93068 A10 1.90671 -0.00104 -0.00153 -0.00034 -0.00187 1.90485 A11 1.79668 0.00107 0.00170 -0.00020 0.00149 1.79817 A12 1.92536 -0.00001 -0.00046 0.00039 -0.00007 1.92529 A13 1.97125 -0.00015 0.00030 -0.00126 -0.00096 1.97029 A14 1.93487 0.00000 -0.00009 0.00038 0.00029 1.93516 A15 1.93040 0.00002 -0.00004 0.00004 0.00000 1.93040 A16 1.87358 0.00008 -0.00017 0.00036 0.00019 1.87378 A17 1.86861 0.00006 0.00000 0.00035 0.00035 1.86896 A18 1.88129 0.00000 -0.00002 0.00020 0.00018 1.88148 A19 1.92705 0.00004 -0.00012 0.00014 0.00002 1.92706 A20 1.91106 0.00005 0.00013 0.00079 0.00092 1.91197 A21 1.89852 -0.00009 0.00002 -0.00111 -0.00109 1.89743 A22 1.91164 -0.00007 0.00010 -0.00028 -0.00019 1.91146 A23 1.91901 0.00005 0.00003 0.00065 0.00068 1.91969 A24 1.89623 0.00002 -0.00015 -0.00020 -0.00035 1.89589 A25 1.94732 -0.00001 0.00009 0.00019 0.00028 1.94761 A26 1.92900 -0.00004 -0.00005 -0.00041 -0.00046 1.92854 A27 1.95595 0.00006 -0.00009 0.00022 0.00012 1.95607 A28 1.87466 0.00001 0.00005 0.00000 0.00005 1.87471 A29 1.88014 -0.00001 0.00000 0.00014 0.00014 1.88028 A30 1.87311 -0.00001 0.00001 -0.00015 -0.00014 1.87297 A31 1.92973 0.00000 -0.00010 -0.00028 -0.00038 1.92935 A32 1.94590 0.00002 -0.00003 0.00009 0.00007 1.94597 A33 1.95480 -0.00002 0.00017 0.00019 0.00036 1.95516 A34 1.87471 0.00000 -0.00002 0.00005 0.00003 1.87474 A35 1.87889 0.00001 -0.00005 0.00000 -0.00005 1.87884 A36 1.87635 -0.00001 0.00002 -0.00005 -0.00003 1.87632 A37 2.10321 0.00000 -0.00001 0.00003 0.00002 2.10323 A38 2.13418 -0.00001 0.00001 -0.00006 -0.00005 2.13414 A39 2.04577 0.00001 0.00000 0.00003 0.00003 2.04580 A40 2.12292 0.00000 0.00000 -0.00001 -0.00001 2.12291 A41 2.09197 0.00000 0.00000 0.00003 0.00003 2.09200 A42 2.06830 0.00000 0.00000 -0.00002 -0.00002 2.06828 A43 2.09364 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09380 0.00000 0.00000 -0.00001 -0.00001 2.09379 A45 2.09575 0.00000 0.00000 0.00001 0.00001 2.09576 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09516 0.00000 0.00000 0.00002 0.00002 2.09517 A50 2.09563 -0.00001 0.00000 -0.00003 -0.00003 2.09560 A51 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A52 2.12143 -0.00001 0.00000 -0.00005 -0.00005 2.12139 A53 2.09097 0.00000 0.00000 -0.00002 -0.00002 2.09094 A54 2.07079 0.00001 0.00000 0.00007 0.00007 2.07085 A55 1.95266 -0.00006 0.00014 -0.00077 -0.00063 1.95203 A56 1.92171 0.00008 -0.00017 0.00086 0.00069 1.92240 A57 1.96343 0.00004 0.00005 0.00031 0.00036 1.96379 A58 1.85971 -0.00001 0.00001 0.00006 0.00007 1.85978 A59 1.88274 -0.00003 0.00002 -0.00053 -0.00051 1.88222 A60 1.87910 -0.00003 -0.00006 0.00007 0.00001 1.87911 D1 -0.14042 0.00087 0.00092 0.00476 0.00569 -0.13473 D2 3.08040 -0.00072 -0.00192 0.00326 0.00134 3.08174 D3 3.06243 0.00084 0.00111 0.00198 0.00309 3.06552 D4 0.00007 -0.00074 -0.00173 0.00047 -0.00126 -0.00119 D5 1.82658 -0.00004 -0.00181 -0.00861 -0.01043 1.81615 D6 -2.39204 -0.00004 -0.00182 -0.00847 -0.01028 -2.40233 D7 -0.29608 0.00001 -0.00198 -0.00758 -0.00956 -0.30564 D8 -1.37519 -0.00002 -0.00200 -0.00588 -0.00788 -1.38308 D9 0.68937 -0.00001 -0.00201 -0.00573 -0.00774 0.68163 D10 2.78533 0.00004 -0.00217 -0.00484 -0.00701 2.77832 D11 1.30900 -0.00313 0.00000 0.00000 0.00000 1.30900 D12 -0.82730 -0.00157 0.00194 0.00065 0.00259 -0.82471 D13 -3.01423 -0.00160 0.00224 -0.00002 0.00222 -3.01202 D14 -1.91279 -0.00151 0.00289 0.00158 0.00447 -1.90832 D15 2.23410 0.00005 0.00483 0.00223 0.00706 2.24116 D16 0.04716 0.00002 0.00513 0.00155 0.00668 0.05385 D17 1.08688 -0.00039 0.00039 0.00543 0.00582 1.09270 D18 -3.09285 -0.00040 0.00032 0.00529 0.00561 -3.08724 D19 -1.00701 -0.00038 0.00021 0.00581 0.00602 -1.00099 D20 -1.04402 0.00057 0.00148 0.00591 0.00739 -1.03663 D21 1.05944 0.00056 0.00141 0.00577 0.00718 1.06662 D22 -3.13791 0.00058 0.00130 0.00629 0.00759 -3.13032 D23 -3.00701 -0.00013 0.00054 0.00613 0.00667 -3.00034 D24 -0.90355 -0.00014 0.00047 0.00599 0.00646 -0.89709 D25 1.18228 -0.00012 0.00036 0.00651 0.00687 1.18915 D26 1.16053 -0.00037 -0.00016 0.00007 -0.00009 1.16044 D27 -0.94558 -0.00034 -0.00029 -0.00017 -0.00046 -0.94605 D28 -3.01544 -0.00033 -0.00019 0.00026 0.00006 -3.01537 D29 -3.09933 0.00046 0.00095 0.00013 0.00109 -3.09824 D30 1.07774 0.00049 0.00083 -0.00011 0.00072 1.07846 D31 -0.99211 0.00049 0.00092 0.00032 0.00125 -0.99086 D32 -1.06654 -0.00018 -0.00011 -0.00020 -0.00031 -1.06684 D33 3.11053 -0.00015 -0.00023 -0.00045 -0.00068 3.10986 D34 1.04068 -0.00015 -0.00013 -0.00001 -0.00015 1.04053 D35 -3.10032 -0.00002 0.00029 0.00289 0.00318 -3.09714 D36 -1.01563 -0.00003 0.00038 0.00274 0.00312 -1.01251 D37 1.07277 -0.00004 0.00029 0.00242 0.00271 1.07548 D38 -0.99456 0.00002 0.00044 0.00378 0.00421 -0.99035 D39 1.09013 0.00001 0.00052 0.00363 0.00415 1.09429 D40 -3.10465 0.00001 0.00044 0.00330 0.00374 -3.10091 D41 1.08793 0.00003 0.00033 0.00376 0.00409 1.09202 D42 -3.11056 0.00001 0.00042 0.00361 0.00403 -3.10653 D43 -1.02216 0.00001 0.00033 0.00329 0.00362 -1.01855 D44 -3.13656 0.00004 0.00039 0.00766 0.00805 -3.12851 D45 -1.05224 0.00005 0.00027 0.00760 0.00787 -1.04437 D46 1.05117 0.00004 0.00040 0.00773 0.00813 1.05930 D47 1.03117 0.00000 0.00040 0.00717 0.00757 1.03874 D48 3.11549 0.00001 0.00028 0.00711 0.00739 3.12288 D49 -1.06428 0.00000 0.00041 0.00724 0.00765 -1.05663 D50 -1.06529 -0.00003 0.00039 0.00666 0.00706 -1.05823 D51 1.01903 -0.00002 0.00028 0.00660 0.00688 1.02591 D52 3.12244 -0.00003 0.00041 0.00673 0.00714 3.12958 D53 1.03411 -0.00002 -0.00018 -0.00505 -0.00523 1.02888 D54 -2.11447 0.00000 -0.00030 -0.00450 -0.00479 -2.11926 D55 -3.13692 0.00001 -0.00030 -0.00517 -0.00547 3.14079 D56 -0.00231 0.00003 -0.00042 -0.00462 -0.00504 -0.00735 D57 -1.04504 -0.00004 -0.00026 -0.00525 -0.00551 -1.05055 D58 2.08957 -0.00002 -0.00037 -0.00469 -0.00507 2.08450 D59 3.13593 0.00000 -0.00009 -0.00003 -0.00012 3.13581 D60 -0.00618 0.00002 -0.00014 0.00056 0.00041 -0.00577 D61 0.00097 -0.00001 0.00002 -0.00056 -0.00053 0.00044 D62 -3.14114 0.00000 -0.00003 0.00003 0.00000 -3.14114 D63 -3.13415 0.00000 0.00010 -0.00021 -0.00011 -3.13426 D64 0.00672 -0.00001 0.00012 -0.00029 -0.00017 0.00654 D65 0.00068 0.00001 -0.00001 0.00032 0.00031 0.00099 D66 3.14155 0.00000 0.00001 0.00024 0.00025 -3.14139 D67 -0.00178 0.00001 -0.00003 0.00057 0.00054 -0.00124 D68 3.14090 0.00001 -0.00003 0.00038 0.00035 3.14125 D69 3.14032 0.00000 0.00002 -0.00001 0.00002 3.14034 D70 -0.00018 0.00000 0.00002 -0.00020 -0.00017 -0.00035 D71 0.00092 -0.00001 0.00002 -0.00033 -0.00031 0.00061 D72 -3.14083 0.00000 0.00000 -0.00006 -0.00005 -3.14088 D73 3.14142 -0.00001 0.00002 -0.00014 -0.00012 3.14130 D74 -0.00033 0.00000 0.00000 0.00013 0.00013 -0.00020 D75 0.00069 0.00000 -0.00001 0.00010 0.00010 0.00079 D76 3.14107 0.00001 -0.00003 0.00035 0.00032 3.14140 D77 -3.14074 0.00000 0.00001 -0.00017 -0.00016 -3.14090 D78 -0.00036 0.00000 -0.00001 0.00007 0.00006 -0.00030 D79 -0.00152 0.00000 0.00000 -0.00011 -0.00010 -0.00162 D80 3.14079 0.00000 -0.00001 -0.00003 -0.00004 3.14075 D81 3.14129 -0.00001 0.00002 -0.00035 -0.00033 3.14096 D82 0.00041 0.00000 0.00001 -0.00027 -0.00027 0.00015 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022835 0.001800 NO RMS Displacement 0.005412 0.001200 NO Predicted change in Energy=-3.249570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050548 0.008366 -0.159556 2 6 0 0.324083 0.759318 0.916590 3 6 0 1.400187 0.552156 1.976142 4 1 0 2.378495 0.830655 1.545897 5 6 0 1.482014 -0.887636 2.530575 6 1 0 1.744819 -1.623878 1.765467 7 1 0 2.234436 -0.958292 3.324600 8 1 0 0.518126 -1.193322 2.954077 9 14 0 1.185408 1.809658 3.414032 10 6 0 -0.420007 1.465474 4.358379 11 1 0 -0.584455 2.199926 5.155676 12 1 0 -1.281674 1.516673 3.682258 13 1 0 -0.423254 0.469595 4.816044 14 6 0 1.143844 3.572268 2.714742 15 1 0 1.035021 4.304604 3.523487 16 1 0 2.068338 3.812853 2.176344 17 1 0 0.309462 3.718907 2.019085 18 6 0 2.670294 1.656753 4.582728 19 6 0 3.979301 1.868425 4.107258 20 6 0 5.088176 1.768700 4.947887 21 6 0 4.914232 1.453480 6.297256 22 6 0 3.628614 1.239509 6.794780 23 6 0 2.524218 1.339837 5.945257 24 1 0 1.532404 1.167759 6.356856 25 1 0 3.484454 0.993494 7.844036 26 1 0 5.775727 1.375502 6.955656 27 1 0 6.086704 1.937289 4.551992 28 1 0 4.142099 2.116603 3.059584 29 6 0 0.826663 -1.158667 -0.708801 30 1 0 0.343005 -2.117852 -0.475183 31 1 0 0.881831 -1.094557 -1.802768 32 1 0 1.850234 -1.197799 -0.326738 33 1 0 -0.817201 0.298564 -0.753923 34 1 0 -0.361560 1.592280 1.081743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340463 0.000000 3 C 2.584268 1.524324 0.000000 4 H 3.000678 2.149819 1.104427 0.000000 5 C 3.176275 2.580350 1.545022 2.173889 0.000000 6 H 3.039817 2.901500 2.213206 2.544501 1.093850 7 H 4.224114 3.521099 2.189923 2.526830 1.096178 8 H 3.370074 2.828747 2.186569 3.088758 1.096303 9 Si 4.159698 2.842940 1.922230 2.423186 2.853746 10 C 4.770360 3.591412 3.134057 4.018043 3.534924 11 H 5.784277 4.568440 4.094311 4.866671 4.549120 12 H 4.336974 3.286482 3.321671 4.293192 3.839929 13 H 5.019345 3.980979 3.375914 4.321346 3.270397 14 C 4.707258 3.437738 3.119666 3.225989 4.476497 15 H 5.743836 4.457622 4.075351 4.217121 5.305190 16 H 4.899187 3.735436 3.334464 3.063848 4.750143 17 H 4.310641 3.158303 3.349602 3.584244 4.780873 18 C 5.662994 4.444171 3.102837 3.160684 3.478111 19 C 6.091029 4.977058 3.595282 3.193763 4.039585 20 C 7.386640 6.321930 4.890043 4.449252 5.089590 21 C 8.211833 7.106539 5.642067 5.421558 5.607926 22 C 7.917137 6.760445 5.353281 5.411168 5.226479 23 C 6.720164 5.519518 4.199733 4.431125 4.208073 24 H 6.782604 5.587786 4.425731 4.896410 4.343687 25 H 8.764684 7.617892 6.242686 6.396578 5.981746 26 H 9.234337 8.159070 6.679731 6.411204 6.568037 27 H 7.896493 6.914590 5.524223 4.900210 5.767971 28 H 5.616789 4.583873 3.337578 2.656165 4.047389 29 C 1.505321 2.563815 3.234929 3.383673 3.316097 30 H 2.169321 3.196169 3.775655 4.113596 3.441708 31 H 2.146536 3.338090 4.154578 4.142463 4.379600 32 H 2.172937 2.775843 2.927139 2.810773 2.897589 33 H 1.091089 2.074955 3.526241 3.973005 4.181075 34 H 2.054127 1.091425 2.232836 2.881564 3.412897 6 7 8 9 10 6 H 0.000000 7 H 1.764547 0.000000 8 H 1.761519 1.771510 0.000000 9 Si 3.849659 2.961419 3.110420 0.000000 10 C 4.577529 3.740242 3.149819 1.894099 0.000000 11 H 5.616094 4.612301 4.192476 2.513573 1.096424 12 H 4.764117 4.314672 3.333707 2.498855 1.096463 13 H 4.288263 3.365499 2.668036 2.519762 1.096012 14 C 5.316223 4.699711 4.812448 1.896715 3.096087 15 H 6.224254 5.401502 5.551450 2.501870 3.297698 16 H 5.461824 4.910184 5.298096 2.514802 4.057503 17 H 5.538043 5.223608 5.004772 2.521585 3.329021 18 C 4.422217 2.934504 3.925208 1.895816 3.104333 19 C 4.761626 3.412834 4.762758 2.879212 4.424856 20 C 5.728474 4.267948 5.799501 4.193566 5.547932 21 C 6.328698 4.672754 6.124390 4.726941 5.675693 22 C 6.086186 4.337765 5.508612 4.209963 4.730586 23 C 5.182829 3.497600 4.403233 2.901766 3.347003 24 H 5.377658 3.769285 4.264079 3.031939 2.809707 25 H 6.842950 5.079106 6.123150 5.057339 5.255225 26 H 7.223750 5.583180 7.088996 5.814002 6.718710 27 H 6.268859 4.973012 6.585068 5.033284 6.526667 28 H 4.627406 3.628277 4.909167 2.993639 4.787865 29 C 2.679819 4.276716 3.676013 5.092877 5.840943 30 H 2.688793 4.400051 3.556016 5.591151 6.065125 31 H 3.709074 5.304527 4.771751 5.978430 6.797667 32 H 2.137750 3.679299 3.540943 4.845632 5.847849 33 H 4.075176 5.246573 4.214035 4.864740 5.258809 34 H 3.904866 4.274929 3.469735 2.807122 3.279610 11 12 13 14 15 11 H 0.000000 12 H 1.767459 0.000000 13 H 1.770701 1.765992 0.000000 14 C 3.290668 3.323356 4.061754 0.000000 15 H 3.117116 3.628338 4.301693 1.096461 0.000000 16 H 4.302937 4.331605 4.934919 1.096560 1.767585 17 H 3.597860 3.185544 4.349469 1.096192 1.769944 18 C 3.349134 4.055677 3.321720 3.080360 3.287434 19 C 4.694352 5.289822 4.673500 3.589150 3.865817 20 C 5.692791 6.499256 5.664003 4.878274 4.988767 21 C 5.665328 6.725433 5.625902 5.616003 5.556166 22 C 4.621580 5.820270 4.574472 5.316254 5.179082 23 C 3.320698 4.431393 3.274147 4.162380 4.107618 24 H 2.643727 3.897980 2.585756 4.381510 4.256191 25 H 5.023820 6.349022 4.971256 6.199853 5.969113 26 H 6.661194 7.780872 6.620119 6.653230 6.544747 27 H 6.703564 7.431443 6.678578 5.520915 5.672874 28 H 5.171156 5.492263 5.161419 3.350733 3.828379 29 C 6.903875 5.557331 5.893848 5.848333 6.913971 30 H 7.156114 5.756186 5.939623 6.572247 7.597117 31 H 7.837318 6.448627 6.925207 6.500446 7.585736 32 H 6.894136 5.766216 5.864909 5.701151 6.765001 33 H 6.212303 4.623767 5.586500 5.156982 6.146162 34 H 4.125027 2.759530 3.899902 2.975446 3.907589 16 17 18 19 20 16 H 0.000000 17 H 1.768390 0.000000 18 C 3.286609 4.049478 0.000000 19 C 3.340810 4.610041 1.408679 0.000000 20 C 4.580332 5.934417 2.447862 1.395065 0.000000 21 C 5.536034 6.681229 2.831287 2.417098 1.396573 22 C 5.512397 6.322298 2.446558 2.782318 2.412754 23 C 4.530821 5.097053 1.406506 2.403104 2.784340 24 H 4.975985 5.178822 2.163663 3.396900 3.871671 25 H 6.486671 7.172064 3.426208 3.869610 3.400080 26 H 6.521291 7.729252 3.918368 3.403452 2.158348 27 H 5.030776 6.554869 3.428046 2.154919 1.087296 28 H 2.820968 4.282421 2.167404 1.088906 2.140511 29 C 5.880632 5.612449 6.271032 6.503602 7.663426 30 H 6.721654 6.347460 6.726543 7.078971 8.187285 31 H 6.428359 6.172811 7.179335 7.300822 8.453575 32 H 5.605321 5.661348 5.737928 5.796118 6.863385 33 H 5.409531 4.545072 6.518216 7.007281 8.339390 34 H 3.468934 2.418971 4.631759 5.298403 6.684147 21 22 23 24 25 21 C 0.000000 22 C 1.395037 0.000000 23 C 2.418467 1.396941 0.000000 24 H 3.394399 2.142667 1.087529 0.000000 25 H 2.156010 1.087310 2.155776 2.460198 0.000000 26 H 1.087081 2.157422 3.405068 4.290397 2.486982 27 H 2.157477 3.399883 3.871620 4.958967 4.301163 28 H 3.393883 3.871001 3.398237 4.310779 4.958311 29 C 8.521524 8.360975 7.307578 7.472204 9.211225 30 H 8.917201 8.655603 7.611528 7.673765 9.421178 31 H 9.400167 9.322581 8.285867 8.492395 10.207567 32 H 7.764964 7.734282 6.799394 7.096992 8.615914 33 H 9.159819 8.810991 7.558329 7.539185 9.639090 34 H 7.419894 6.977444 5.660849 5.620866 7.802498 26 27 28 29 30 26 H 0.000000 27 H 2.487953 0.000000 28 H 4.289213 2.457829 0.000000 29 C 9.468851 8.057848 5.993350 0.000000 30 H 9.845576 8.643306 6.697635 1.099335 0.000000 31 H 10.332541 8.755899 6.677078 1.097232 1.760667 32 H 8.663985 7.181814 5.263562 1.093252 1.772081 33 H 10.201181 8.860139 6.514811 2.197237 2.694966 34 H 8.498008 7.330877 4.946687 3.490792 4.084790 31 32 33 34 31 H 0.000000 32 H 1.768369 0.000000 33 H 2.434661 3.088171 0.000000 34 H 4.133463 3.828889 2.291501 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0540209 0.3221179 0.2967297 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9859665045 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000478 0.000780 -0.000449 Rot= 1.000000 -0.000037 0.000040 0.000001 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) = -796.932689645 A.U. after 9 cycles NFock= 9 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 0.002464695 0.002120535 -0.002124333 2 6 -0.003693473 -0.004086853 0.003036024 3 6 0.000739672 0.005668326 0.000323730 4 1 0.000488824 -0.003607015 -0.001221769 5 6 0.000010689 -0.000097174 0.000042242 6 1 0.000010725 0.000022551 -0.000018813 7 1 -0.000024096 0.000013269 -0.000004849 8 1 -0.000008074 0.000003485 0.000009066 9 14 -0.000005232 -0.000008127 -0.000019717 10 6 0.000021323 -0.000003890 -0.000003897 11 1 0.000004458 0.000011804 -0.000007335 12 1 0.000009278 0.000018637 -0.000012844 13 1 -0.000025390 0.000009641 0.000007820 14 6 0.000002264 0.000018876 0.000021343 15 1 -0.000000207 -0.000000013 -0.000014669 16 1 -0.000000823 0.000001923 -0.000013023 17 1 -0.000007971 -0.000015044 -0.000014718 18 6 0.000012854 -0.000006293 -0.000012445 19 6 -0.000000579 -0.000012170 -0.000004276 20 6 -0.000004965 -0.000001486 -0.000001947 21 6 -0.000007265 0.000000895 0.000010527 22 6 0.000002394 0.000002770 0.000000730 23 6 -0.000000567 -0.000004446 -0.000002206 24 1 -0.000004752 0.000010526 0.000001869 25 1 -0.000002550 0.000005525 0.000004876 26 1 -0.000002970 -0.000002911 0.000001430 27 1 0.000001620 -0.000004789 0.000004469 28 1 -0.000000063 -0.000001312 0.000007423 29 6 -0.000023562 -0.000043727 -0.000054806 30 1 0.000016960 0.000002492 0.000018350 31 1 0.000002296 -0.000010746 0.000017183 32 1 0.000008650 -0.000022410 0.000024197 33 1 0.000014759 0.000017289 -0.000001037 34 1 0.000001080 -0.000000136 0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005668326 RMS 0.001000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993326 RMS 0.000359499 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= -3.75D-06 DEPred=-3.25D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.0132D+00 1.2971D-01 Trust test= 1.15D+00 RLast= 4.32D-02 DXMaxT set to 6.02D-01 ITU= 1 1 0 Eigenvalues --- 0.00079 0.00097 0.00162 0.00183 0.00240 Eigenvalues --- 0.00317 0.00984 0.01440 0.01925 0.01978 Eigenvalues --- 0.02071 0.02124 0.02142 0.02144 0.02157 Eigenvalues --- 0.02233 0.02485 0.02916 0.03079 0.03197 Eigenvalues --- 0.03574 0.03944 0.04263 0.04830 0.05163 Eigenvalues --- 0.05268 0.05477 0.05515 0.05670 0.05839 Eigenvalues --- 0.06950 0.07162 0.09066 0.10295 0.12628 Eigenvalues --- 0.13332 0.13831 0.14350 0.15256 0.15594 Eigenvalues --- 0.15792 0.15936 0.15992 0.16001 0.16002 Eigenvalues --- 0.16004 0.16008 0.16039 0.16077 0.16157 Eigenvalues --- 0.16282 0.16362 0.16410 0.17089 0.17485 Eigenvalues --- 0.18557 0.19681 0.19816 0.20023 0.20379 Eigenvalues --- 0.21568 0.22013 0.22025 0.23465 0.25369 Eigenvalues --- 0.28443 0.32150 0.32909 0.33788 0.33815 Eigenvalues --- 0.33887 0.34055 0.34083 0.34089 0.34101 Eigenvalues --- 0.34112 0.34191 0.34321 0.34455 0.34620 Eigenvalues --- 0.34675 0.34729 0.34991 0.35083 0.35124 Eigenvalues --- 0.35128 0.35153 0.35318 0.41344 0.41405 Eigenvalues --- 0.44659 0.45536 0.46257 0.46336 0.59605 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.35826081D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19317 -0.19317 Iteration 1 RMS(Cart)= 0.00178820 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 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 2.53311 0.00004 0.00005 0.00001 0.00006 2.53316 R2 2.84464 0.00005 0.00005 0.00009 0.00014 2.84479 R3 2.06186 0.00000 0.00001 -0.00001 -0.00001 2.06185 R4 2.88056 -0.00005 -0.00020 -0.00005 -0.00025 2.88031 R5 2.06249 0.00000 0.00001 0.00001 0.00002 2.06251 R6 2.08706 0.00000 0.00000 0.00001 0.00001 2.08707 R7 2.91967 0.00006 0.00009 0.00022 0.00031 2.91998 R8 3.63249 -0.00003 -0.00003 -0.00014 -0.00016 3.63232 R9 2.06708 0.00000 -0.00002 0.00000 -0.00002 2.06706 R10 2.07148 -0.00002 -0.00002 -0.00004 -0.00006 2.07142 R11 2.07171 0.00001 0.00000 0.00000 0.00000 2.07171 R12 3.57933 -0.00001 -0.00001 -0.00007 -0.00008 3.57924 R13 3.58427 0.00001 0.00000 0.00004 0.00004 3.58432 R14 3.58257 0.00001 -0.00001 0.00004 0.00002 3.58260 R15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07201 0.00000 0.00001 0.00000 0.00001 2.07203 R17 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R18 2.07201 -0.00001 -0.00001 -0.00003 -0.00003 2.07198 R19 2.07220 0.00000 0.00000 0.00000 0.00001 2.07220 R20 2.07150 0.00001 0.00001 0.00004 0.00005 2.07155 R21 2.66202 -0.00001 -0.00001 0.00000 -0.00001 2.66201 R22 2.65791 0.00001 0.00001 0.00000 0.00001 2.65792 R23 2.63629 0.00000 0.00000 -0.00001 -0.00001 2.63628 R24 2.05773 -0.00001 0.00001 -0.00003 -0.00001 2.05772 R25 2.63914 0.00000 0.00001 0.00001 0.00001 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63624 -0.00001 -0.00001 -0.00001 -0.00002 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00001 0.00001 0.00002 2.63985 R30 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05513 0.00000 0.00000 0.00001 0.00000 2.05514 R32 2.07744 -0.00001 0.00002 -0.00003 -0.00001 2.07743 R33 2.07347 -0.00001 -0.00004 -0.00005 -0.00008 2.07338 R34 2.06595 0.00002 0.00001 0.00005 0.00006 2.06600 A1 2.24213 0.00001 0.00026 0.00004 0.00030 2.24243 A2 2.03826 -0.00002 -0.00013 -0.00009 -0.00022 2.03804 A3 2.00147 0.00001 -0.00011 0.00007 -0.00004 2.00143 A4 2.24715 0.00003 0.00031 0.00002 0.00033 2.24749 A5 2.00517 0.00009 0.00002 -0.00012 -0.00010 2.00507 A6 2.02865 -0.00002 -0.00028 0.00015 -0.00014 2.02851 A7 1.89683 0.00003 0.00000 -0.00022 -0.00022 1.89661 A8 1.99706 -0.00031 -0.00005 0.00021 0.00016 1.99722 A9 1.93068 0.00037 0.00016 -0.00005 0.00011 1.93079 A10 1.90485 -0.00097 -0.00036 0.00002 -0.00034 1.90451 A11 1.79817 0.00103 0.00029 -0.00013 0.00016 1.79832 A12 1.92529 -0.00004 -0.00001 0.00013 0.00012 1.92541 A13 1.97029 -0.00005 -0.00019 -0.00015 -0.00033 1.96996 A14 1.93516 -0.00001 0.00006 -0.00008 -0.00002 1.93514 A15 1.93040 0.00001 0.00000 -0.00001 -0.00001 1.93039 A16 1.87378 0.00002 0.00004 0.00003 0.00007 1.87385 A17 1.86896 0.00002 0.00007 0.00019 0.00026 1.86922 A18 1.88148 0.00000 0.00004 0.00002 0.00005 1.88153 A19 1.92706 0.00003 0.00000 0.00017 0.00017 1.92723 A20 1.91197 0.00000 0.00018 -0.00018 0.00000 1.91197 A21 1.89743 -0.00003 -0.00021 -0.00006 -0.00027 1.89716 A22 1.91146 -0.00004 -0.00004 -0.00034 -0.00037 1.91108 A23 1.91969 0.00001 0.00013 0.00006 0.00019 1.91989 A24 1.89589 0.00003 -0.00007 0.00035 0.00028 1.89617 A25 1.94761 -0.00001 0.00005 -0.00016 -0.00010 1.94750 A26 1.92854 -0.00003 -0.00009 -0.00020 -0.00029 1.92825 A27 1.95607 0.00004 0.00002 0.00036 0.00038 1.95645 A28 1.87471 0.00001 0.00001 -0.00006 -0.00005 1.87467 A29 1.88028 -0.00001 0.00003 0.00001 0.00004 1.88032 A30 1.87297 0.00000 -0.00003 0.00004 0.00001 1.87298 A31 1.92935 0.00001 -0.00007 0.00019 0.00011 1.92946 A32 1.94597 0.00002 0.00001 0.00010 0.00011 1.94608 A33 1.95516 -0.00003 0.00007 -0.00033 -0.00026 1.95490 A34 1.87474 0.00000 0.00001 0.00008 0.00008 1.87482 A35 1.87884 0.00001 -0.00001 0.00003 0.00002 1.87886 A36 1.87632 0.00000 -0.00001 -0.00005 -0.00006 1.87626 A37 2.10323 0.00000 0.00000 0.00000 0.00000 2.10324 A38 2.13414 0.00000 -0.00001 0.00001 0.00000 2.13414 A39 2.04580 0.00000 0.00001 -0.00001 0.00000 2.04580 A40 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A41 2.09200 0.00000 0.00001 -0.00001 0.00000 2.09200 A42 2.06828 0.00000 0.00000 0.00001 0.00000 2.06828 A43 2.09363 0.00000 0.00000 0.00001 0.00001 2.09364 A44 2.09379 0.00000 0.00000 0.00002 0.00002 2.09380 A45 2.09576 0.00000 0.00000 -0.00002 -0.00002 2.09574 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A47 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09824 0.00000 0.00000 0.00001 0.00001 2.09825 A49 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09517 A50 2.09560 0.00000 -0.00001 -0.00001 -0.00001 2.09559 A51 2.09241 0.00000 0.00000 0.00002 0.00002 2.09243 A52 2.12139 0.00000 -0.00001 0.00001 0.00000 2.12139 A53 2.09094 0.00000 0.00000 -0.00001 -0.00001 2.09093 A54 2.07085 0.00000 0.00001 0.00000 0.00001 2.07087 A55 1.95203 0.00000 -0.00012 -0.00007 -0.00019 1.95184 A56 1.92240 0.00001 0.00013 0.00010 0.00023 1.92264 A57 1.96379 0.00000 0.00007 -0.00001 0.00006 1.96385 A58 1.85978 0.00000 0.00001 0.00011 0.00012 1.85990 A59 1.88222 -0.00002 -0.00010 -0.00020 -0.00030 1.88192 A60 1.87911 0.00000 0.00000 0.00008 0.00008 1.87919 D1 -0.13473 0.00080 0.00110 0.00113 0.00223 -0.13250 D2 3.08174 -0.00073 0.00026 0.00041 0.00067 3.08241 D3 3.06552 0.00079 0.00060 0.00075 0.00135 3.06687 D4 -0.00119 -0.00074 -0.00024 0.00003 -0.00021 -0.00140 D5 1.81615 -0.00002 -0.00201 -0.00090 -0.00291 1.81324 D6 -2.40233 -0.00001 -0.00199 -0.00074 -0.00273 -2.40505 D7 -0.30564 0.00001 -0.00185 -0.00058 -0.00242 -0.30806 D8 -1.38308 -0.00001 -0.00152 -0.00053 -0.00205 -1.38513 D9 0.68163 0.00000 -0.00149 -0.00037 -0.00187 0.67977 D10 2.77832 0.00002 -0.00135 -0.00021 -0.00156 2.77676 D11 1.30900 -0.00299 0.00000 0.00000 0.00000 1.30900 D12 -0.82471 -0.00155 0.00050 -0.00001 0.00049 -0.82421 D13 -3.01202 -0.00156 0.00043 -0.00031 0.00012 -3.01190 D14 -1.90832 -0.00145 0.00086 0.00071 0.00157 -1.90675 D15 2.24116 0.00000 0.00136 0.00071 0.00207 2.24323 D16 0.05385 -0.00001 0.00129 0.00041 0.00170 0.05555 D17 1.09270 -0.00037 0.00112 0.00084 0.00197 1.09467 D18 -3.08724 -0.00038 0.00108 0.00073 0.00182 -3.08542 D19 -1.00099 -0.00038 0.00116 0.00070 0.00186 -0.99913 D20 -1.03663 0.00054 0.00143 0.00097 0.00240 -1.03423 D21 1.06662 0.00053 0.00139 0.00086 0.00224 1.06886 D22 -3.13032 0.00053 0.00147 0.00082 0.00229 -3.12803 D23 -3.00034 -0.00014 0.00129 0.00105 0.00234 -2.99801 D24 -0.89709 -0.00015 0.00125 0.00093 0.00218 -0.89491 D25 1.18915 -0.00015 0.00133 0.00090 0.00223 1.19138 D26 1.16044 -0.00031 -0.00002 0.00146 0.00144 1.16188 D27 -0.94605 -0.00028 -0.00009 0.00189 0.00180 -0.94425 D28 -3.01537 -0.00030 0.00001 0.00160 0.00162 -3.01375 D29 -3.09824 0.00043 0.00021 0.00112 0.00133 -3.09691 D30 1.07846 0.00047 0.00014 0.00154 0.00168 1.08014 D31 -0.99086 0.00044 0.00024 0.00126 0.00150 -0.98936 D32 -1.06684 -0.00016 -0.00006 0.00113 0.00107 -1.06577 D33 3.10986 -0.00012 -0.00013 0.00155 0.00142 3.11128 D34 1.04053 -0.00014 -0.00003 0.00127 0.00124 1.04177 D35 -3.09714 0.00001 0.00061 -0.00071 -0.00010 -3.09724 D36 -1.01251 -0.00001 0.00060 -0.00102 -0.00042 -1.01292 D37 1.07548 0.00000 0.00052 -0.00087 -0.00034 1.07514 D38 -0.99035 0.00000 0.00081 -0.00104 -0.00023 -0.99058 D39 1.09429 -0.00002 0.00080 -0.00135 -0.00055 1.09374 D40 -3.10091 -0.00001 0.00072 -0.00120 -0.00047 -3.10138 D41 1.09202 0.00002 0.00079 -0.00078 0.00001 1.09202 D42 -3.10653 0.00000 0.00078 -0.00109 -0.00031 -3.10684 D43 -1.01855 0.00001 0.00070 -0.00094 -0.00024 -1.01879 D44 -3.12851 0.00000 0.00155 -0.00123 0.00033 -3.12818 D45 -1.04437 0.00002 0.00152 -0.00095 0.00058 -1.04379 D46 1.05930 0.00001 0.00157 -0.00117 0.00040 1.05970 D47 1.03874 -0.00001 0.00146 -0.00111 0.00035 1.03909 D48 3.12288 0.00001 0.00143 -0.00083 0.00060 3.12348 D49 -1.05663 0.00000 0.00148 -0.00106 0.00042 -1.05621 D50 -1.05823 -0.00001 0.00136 -0.00120 0.00017 -1.05806 D51 1.02591 0.00000 0.00133 -0.00092 0.00041 1.02632 D52 3.12958 -0.00001 0.00138 -0.00115 0.00023 3.12982 D53 1.02888 -0.00001 -0.00101 -0.00033 -0.00134 1.02754 D54 -2.11926 -0.00001 -0.00093 -0.00030 -0.00122 -2.12048 D55 3.14079 0.00001 -0.00106 -0.00012 -0.00118 3.13961 D56 -0.00735 0.00002 -0.00097 -0.00009 -0.00107 -0.00841 D57 -1.05055 -0.00001 -0.00106 -0.00028 -0.00134 -1.05189 D58 2.08450 -0.00001 -0.00098 -0.00025 -0.00123 2.08327 D59 3.13581 0.00000 -0.00002 0.00009 0.00007 3.13588 D60 -0.00577 0.00000 0.00008 0.00013 0.00021 -0.00556 D61 0.00044 0.00000 -0.00010 0.00006 -0.00004 0.00040 D62 -3.14114 0.00000 0.00000 0.00010 0.00010 -3.14104 D63 -3.13426 0.00000 -0.00002 -0.00007 -0.00009 -3.13436 D64 0.00654 0.00000 -0.00003 -0.00014 -0.00018 0.00637 D65 0.00099 0.00000 0.00006 -0.00005 0.00001 0.00100 D66 -3.14139 0.00000 0.00005 -0.00012 -0.00007 -3.14146 D67 -0.00124 0.00000 0.00010 -0.00004 0.00006 -0.00118 D68 3.14125 0.00000 0.00007 -0.00003 0.00003 3.14129 D69 3.14034 0.00000 0.00000 -0.00008 -0.00008 3.14026 D70 -0.00035 0.00000 -0.00003 -0.00007 -0.00011 -0.00046 D71 0.00061 0.00000 -0.00006 0.00001 -0.00005 0.00056 D72 -3.14088 0.00000 -0.00001 -0.00004 -0.00005 -3.14094 D73 3.14130 0.00000 -0.00002 0.00000 -0.00002 3.14127 D74 -0.00020 0.00000 0.00003 -0.00005 -0.00002 -0.00022 D75 0.00079 0.00000 0.00002 0.00001 0.00003 0.00082 D76 3.14140 0.00000 0.00006 0.00001 0.00007 3.14147 D77 -3.14090 0.00000 -0.00003 0.00006 0.00003 -3.14087 D78 -0.00030 0.00000 0.00001 0.00006 0.00007 -0.00022 D79 -0.00162 0.00000 -0.00002 0.00001 -0.00001 -0.00163 D80 3.14075 0.00000 -0.00001 0.00008 0.00007 3.14083 D81 3.14096 0.00000 -0.00006 0.00001 -0.00005 3.14091 D82 0.00015 0.00000 -0.00005 0.00008 0.00003 0.00018 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006783 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-3.201645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052503 0.010030 -0.160733 2 6 0 0.325733 0.760338 0.915977 3 6 0 1.400482 0.552278 1.976540 4 1 0 2.379329 0.830256 1.547176 5 6 0 1.481406 -0.887924 2.530497 6 1 0 1.746825 -1.623354 1.765527 7 1 0 2.231629 -0.958644 3.326550 8 1 0 0.516463 -1.194266 2.951109 9 14 0 1.185065 1.809373 3.414573 10 6 0 -0.420154 1.464562 4.358937 11 1 0 -0.584670 2.198876 5.156346 12 1 0 -1.281721 1.516013 3.682699 13 1 0 -0.423565 0.468577 4.816373 14 6 0 1.142132 3.572071 2.715526 15 1 0 1.033265 4.304320 3.524322 16 1 0 2.066087 3.813293 2.176481 17 1 0 0.307194 3.718068 2.020361 18 6 0 2.670307 1.656766 4.582877 19 6 0 3.979230 1.867561 4.106801 20 6 0 5.088354 1.767957 4.947106 21 6 0 4.914765 1.453675 6.296747 22 6 0 3.629248 1.240576 6.794874 23 6 0 2.524586 1.340806 5.945672 24 1 0 1.532834 1.169491 6.357742 25 1 0 3.485375 0.995360 7.844361 26 1 0 5.776473 1.375750 6.954872 27 1 0 6.086818 1.935882 4.550765 28 1 0 4.141750 2.115072 3.058933 29 6 0 0.826444 -1.159180 -0.708617 30 1 0 0.341036 -2.117085 -0.473408 31 1 0 0.881671 -1.096813 -1.802637 32 1 0 1.849952 -1.199896 -0.326467 33 1 0 -0.813750 0.302154 -0.756332 34 1 0 -0.358511 1.594702 1.079909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340493 0.000000 3 C 2.584379 1.524193 0.000000 4 H 3.000641 2.149548 1.104431 0.000000 5 C 3.176602 2.580508 1.545186 2.173782 0.000000 6 H 3.041241 2.902279 2.213110 2.543215 1.093838 7 H 4.224697 3.521108 2.190027 2.527479 1.096146 8 H 3.368850 2.828182 2.186708 3.088687 1.096301 9 Si 4.159705 2.842870 1.922143 2.423243 2.853914 10 C 4.771423 3.592527 3.134133 4.018139 3.534588 11 H 5.785184 4.569349 4.094298 4.866674 4.548856 12 H 4.338215 3.287811 3.321743 4.293485 3.839448 13 H 5.020805 3.982419 3.376211 4.321420 3.270205 14 C 4.706197 3.436674 3.119615 3.226957 4.476707 15 H 5.743034 4.456890 4.075327 4.217832 5.305461 16 H 4.897132 3.733395 3.334251 3.064744 4.750645 17 H 4.309476 3.157242 3.349541 3.585681 4.780605 18 C 5.662726 4.443732 3.102473 3.159630 3.478677 19 C 6.089453 4.975473 3.594151 3.191764 4.039376 20 C 7.385129 6.320432 4.889023 4.447204 5.089576 21 C 8.211257 7.105815 5.641533 5.419917 5.608536 22 C 7.917564 6.760567 5.353270 5.410082 5.227681 23 C 6.720888 5.519939 4.199928 4.430409 4.209380 24 H 6.784265 5.589034 4.426444 4.896241 4.345505 25 H 8.765672 7.618469 6.242950 6.395711 5.983293 26 H 9.233680 8.158281 6.679162 6.409471 6.568631 27 H 7.894306 6.912574 5.522929 4.897900 5.767598 28 H 5.614213 4.581435 3.335933 2.653730 4.046561 29 C 1.505395 2.564092 3.235533 3.384954 3.315783 30 H 2.169248 3.195338 3.774940 4.113906 3.440164 31 H 2.146735 3.339003 4.155821 4.144614 4.379426 32 H 2.173065 2.776585 2.928477 2.812880 2.897480 33 H 1.091086 2.074843 3.526183 3.972505 4.181778 34 H 2.054096 1.091434 2.232633 2.880709 3.413639 6 7 8 9 10 6 H 0.000000 7 H 1.764559 0.000000 8 H 1.761679 1.771516 0.000000 9 Si 3.849486 2.960568 3.111861 0.000000 10 C 4.577859 3.737606 3.150967 1.894055 0.000000 11 H 5.616312 4.609732 4.193921 2.513453 1.096423 12 H 4.764795 4.312123 3.333812 2.498597 1.096469 13 H 4.288873 3.362527 2.669815 2.520013 1.096013 14 C 5.316070 4.699760 4.812997 1.896738 3.095664 15 H 6.224134 5.401294 5.552486 2.501969 3.297459 16 H 5.461496 4.911359 5.298777 2.514909 4.057221 17 H 5.537894 5.223143 5.004110 2.521429 3.328102 18 C 4.421477 2.934479 3.928116 1.895828 3.104518 19 C 4.759378 3.413259 4.764574 2.879223 4.424992 20 C 5.726190 4.268657 5.801807 4.193572 5.548121 21 C 6.327393 4.673389 6.127801 4.726956 5.675965 22 C 6.086045 4.338108 5.512932 4.209988 4.730921 23 C 5.183123 3.497584 4.407557 2.901781 3.347318 24 H 5.379054 3.769005 4.269135 3.031936 2.810062 25 H 6.843423 5.079431 6.128035 5.057377 5.255614 26 H 7.222326 5.583909 7.092447 5.814015 6.718999 27 H 6.265880 4.973878 6.586773 5.033301 6.526838 28 H 4.624325 3.628761 4.909791 2.993646 4.787916 29 C 2.680289 4.277538 3.672998 5.093291 5.841073 30 H 2.689395 4.399547 3.551012 5.589799 6.062933 31 H 3.709115 5.305661 4.768750 5.979737 6.798557 32 H 2.136911 3.680817 3.538464 4.846974 5.848566 33 H 4.077242 5.247273 4.213533 4.864506 5.260426 34 H 3.906200 4.275020 3.470636 2.807021 3.282188 11 12 13 14 15 11 H 0.000000 12 H 1.767432 0.000000 13 H 1.770726 1.766005 0.000000 14 C 3.290154 3.322328 4.061605 0.000000 15 H 3.116747 3.627519 4.301705 1.096444 0.000000 16 H 4.302610 4.330590 4.935029 1.096563 1.767626 17 H 3.596911 3.183876 4.348664 1.096217 1.769963 18 C 3.349272 4.055694 3.322401 3.080700 3.287854 19 C 4.694731 5.289712 4.673890 3.590282 3.867271 20 C 5.693214 6.499236 5.664515 4.879288 4.990111 21 C 5.665653 6.725591 5.626694 5.616539 5.556848 22 C 4.621712 5.820577 4.575559 5.316268 5.179013 23 C 3.320662 4.431673 3.275316 4.162159 4.107236 24 H 2.643258 3.898417 2.587392 4.380728 4.254996 25 H 5.023857 6.349466 4.972526 6.199611 5.968651 26 H 6.661560 7.781060 6.620922 6.653796 6.545473 27 H 6.704077 7.431366 6.678968 5.522240 5.674635 28 H 5.171577 5.491994 5.161553 3.352385 3.830414 29 C 6.904026 5.557398 5.893864 5.848860 6.914505 30 H 7.153920 5.753779 5.937343 6.570963 7.595753 31 H 7.838314 6.449499 6.925705 6.502316 7.587602 32 H 6.894945 5.766884 5.865278 5.703192 6.766974 33 H 6.213677 4.625737 5.588826 5.154768 6.144329 34 H 4.127167 2.762793 3.903018 2.972736 3.905665 16 17 18 19 20 16 H 0.000000 17 H 1.768374 0.000000 18 C 3.287313 4.049661 0.000000 19 C 3.342472 4.611015 1.408674 0.000000 20 C 4.581906 5.935341 2.447853 1.395060 0.000000 21 C 5.537089 6.681667 2.831288 2.417104 1.396580 22 C 5.512885 6.322183 2.446573 2.782326 2.412751 23 C 4.531027 5.096692 1.406512 2.403103 2.784331 24 H 4.975640 5.177868 2.163661 3.396894 3.871664 25 H 6.486908 7.171677 3.426233 3.869623 3.400078 26 H 6.522392 7.729740 3.918367 3.403450 2.158346 27 H 5.032710 6.556156 3.428044 2.154924 1.087297 28 H 2.823305 4.283929 2.167393 1.088899 2.140502 29 C 5.880986 5.612886 6.271307 6.503035 7.662846 30 H 6.720647 6.345789 6.725583 7.077582 8.186120 31 H 6.430036 6.174821 7.180265 7.300948 8.453527 32 H 5.607453 5.663398 5.738915 5.796290 6.863379 33 H 5.405826 4.542577 6.517727 7.005227 8.337423 34 H 3.464577 2.415843 4.631238 5.296463 6.682333 21 22 23 24 25 21 C 0.000000 22 C 1.395025 0.000000 23 C 2.418460 1.396950 0.000000 24 H 3.394398 2.142683 1.087531 0.000000 25 H 2.155995 1.087314 2.155799 2.460238 0.000000 26 H 1.087080 2.157417 3.405066 4.290406 2.486970 27 H 2.157472 3.399872 3.871611 4.958961 4.301146 28 H 3.393882 3.871002 3.398230 4.310767 4.958316 29 C 8.521532 8.361634 7.308432 7.473629 9.212241 30 H 8.916520 8.655296 7.611142 7.673759 9.421224 31 H 9.400577 9.323613 8.287186 8.494230 10.208870 32 H 7.765402 7.735328 6.800737 7.098818 8.617202 33 H 9.159028 8.811446 7.559109 7.541139 9.640276 34 H 7.419078 6.977711 5.661480 5.622590 7.803363 26 27 28 29 30 26 H 0.000000 27 H 2.487929 0.000000 28 H 4.289202 2.457837 0.000000 29 C 9.468776 8.056801 5.992195 0.000000 30 H 9.844959 8.641925 6.695820 1.099330 0.000000 31 H 10.332793 8.755370 6.676764 1.097187 1.760708 32 H 8.664261 7.181332 5.263295 1.093282 1.771908 33 H 10.200309 8.857323 6.511520 2.197274 2.695607 34 H 8.497126 7.328404 4.943649 3.490962 4.084057 31 32 33 34 31 H 0.000000 32 H 1.768410 0.000000 33 H 2.434403 3.088082 0.000000 34 H 4.134172 3.829488 2.291223 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0538422 0.3221431 0.2967180 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9778231667 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000195 0.000209 -0.000033 Rot= 1.000000 -0.000031 -0.000010 -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) = -796.932689995 A.U. after 7 cycles NFock= 7 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 0.002441319 0.002081625 -0.002081734 2 6 -0.003683228 -0.004030272 0.002918664 3 6 0.000762388 0.005544096 0.000363022 4 1 0.000486426 -0.003578915 -0.001207470 5 6 -0.000012316 -0.000010513 0.000000746 6 1 0.000001446 -0.000000907 0.000002913 7 1 -0.000004086 0.000003513 0.000004003 8 1 -0.000002250 0.000003398 0.000004385 9 14 0.000008911 0.000000344 -0.000006987 10 6 0.000007849 -0.000005898 -0.000003076 11 1 0.000000622 0.000010364 -0.000003091 12 1 0.000004638 0.000015803 -0.000009211 13 1 -0.000012785 0.000012590 0.000003759 14 6 0.000004023 0.000004486 -0.000002565 15 1 0.000000694 0.000003722 -0.000007510 16 1 0.000000111 0.000002521 -0.000005807 17 1 0.000003389 -0.000003635 0.000001207 18 6 0.000003137 -0.000009341 -0.000003368 19 6 0.000000055 -0.000000016 -0.000000793 20 6 -0.000000929 -0.000005608 0.000004543 21 6 -0.000000182 0.000002326 0.000001228 22 6 -0.000007702 0.000003674 0.000003051 23 6 -0.000000509 0.000002691 -0.000002213 24 1 -0.000005111 0.000005705 0.000001521 25 1 -0.000004566 0.000003756 0.000001183 26 1 -0.000002869 -0.000001933 0.000002832 27 1 0.000000232 -0.000004542 0.000002884 28 1 0.000001063 -0.000005135 0.000001887 29 6 -0.000004156 -0.000024035 0.000003075 30 1 0.000006700 -0.000000724 0.000004086 31 1 0.000000684 -0.000001973 0.000003447 32 1 -0.000000242 -0.000005142 0.000007680 33 1 0.000005149 0.000001139 0.000003238 34 1 0.000002093 -0.000013160 -0.000005529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005544096 RMS 0.000984741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002971234 RMS 0.000356617 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= -3.50D-07 DEPred=-3.20D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.11D-02 DXMaxT set to 6.02D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00082 0.00096 0.00155 0.00186 0.00241 Eigenvalues --- 0.00317 0.01024 0.01434 0.01906 0.01979 Eigenvalues --- 0.02071 0.02124 0.02142 0.02145 0.02157 Eigenvalues --- 0.02239 0.02485 0.02872 0.03057 0.03241 Eigenvalues --- 0.03438 0.03983 0.04238 0.04794 0.05140 Eigenvalues --- 0.05270 0.05451 0.05532 0.05668 0.05715 Eigenvalues --- 0.06923 0.07177 0.09117 0.09316 0.12644 Eigenvalues --- 0.13337 0.13857 0.14436 0.15232 0.15504 Eigenvalues --- 0.15894 0.15927 0.15990 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16037 0.16074 0.16193 Eigenvalues --- 0.16293 0.16358 0.16528 0.17087 0.17417 Eigenvalues --- 0.18546 0.19681 0.19795 0.20020 0.20378 Eigenvalues --- 0.21592 0.22012 0.22024 0.23467 0.25683 Eigenvalues --- 0.28497 0.32134 0.33157 0.33783 0.33814 Eigenvalues --- 0.33886 0.34058 0.34083 0.34090 0.34109 Eigenvalues --- 0.34118 0.34193 0.34309 0.34440 0.34621 Eigenvalues --- 0.34697 0.34747 0.34992 0.35083 0.35125 Eigenvalues --- 0.35128 0.35153 0.35339 0.41346 0.41405 Eigenvalues --- 0.44657 0.45536 0.46272 0.46337 0.59638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.25212934D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08743 -0.07505 -0.01238 Iteration 1 RMS(Cart)= 0.00061358 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53316 0.00000 0.00001 0.00001 0.00002 2.53319 R2 2.84479 0.00001 0.00002 0.00001 0.00003 2.84482 R3 2.06185 0.00000 0.00000 -0.00001 -0.00001 2.06185 R4 2.88031 0.00002 -0.00003 0.00003 0.00000 2.88031 R5 2.06251 -0.00001 0.00000 -0.00003 -0.00002 2.06249 R6 2.08707 0.00000 0.00000 0.00000 0.00000 2.08708 R7 2.91998 0.00000 0.00003 0.00003 0.00006 2.92004 R8 3.63232 0.00000 -0.00002 -0.00004 -0.00005 3.63227 R9 2.06706 0.00000 0.00000 -0.00001 -0.00001 2.06705 R10 2.07142 0.00000 -0.00001 -0.00001 -0.00001 2.07140 R11 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R12 3.57924 0.00000 -0.00001 0.00000 -0.00001 3.57923 R13 3.58432 0.00000 0.00000 0.00002 0.00002 3.58434 R14 3.58260 0.00000 0.00000 -0.00001 -0.00001 3.58259 R15 2.07194 0.00000 0.00000 0.00001 0.00001 2.07195 R16 2.07203 0.00000 0.00000 0.00001 0.00001 2.07203 R17 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07220 0.00000 0.00000 -0.00001 -0.00001 2.07220 R20 2.07155 0.00000 0.00000 -0.00001 0.00000 2.07155 R21 2.66201 0.00000 0.00000 -0.00001 -0.00001 2.66200 R22 2.65792 0.00000 0.00000 0.00001 0.00001 2.65793 R23 2.63628 0.00000 0.00000 0.00001 0.00001 2.63629 R24 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63622 0.00000 0.00000 0.00001 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63985 0.00000 0.00000 0.00000 0.00000 2.63985 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05514 0.00000 0.00000 0.00001 0.00001 2.05514 R32 2.07743 -0.00001 0.00000 -0.00001 -0.00001 2.07742 R33 2.07338 0.00000 -0.00001 0.00000 -0.00001 2.07337 R34 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 A1 2.24243 -0.00001 0.00004 -0.00004 0.00001 2.24244 A2 2.03804 0.00000 -0.00003 0.00000 -0.00002 2.03802 A3 2.00143 0.00001 -0.00001 0.00003 0.00002 2.00145 A4 2.24749 0.00001 0.00005 -0.00011 -0.00006 2.24743 A5 2.00507 0.00008 -0.00001 -0.00001 -0.00002 2.00505 A6 2.02851 -0.00001 -0.00003 0.00010 0.00007 2.02858 A7 1.89661 0.00003 -0.00002 -0.00007 -0.00009 1.89652 A8 1.99722 -0.00032 0.00001 -0.00002 -0.00001 1.99721 A9 1.93079 0.00040 0.00002 0.00014 0.00016 1.93095 A10 1.90451 -0.00095 -0.00005 0.00009 0.00004 1.90455 A11 1.79832 0.00102 0.00003 -0.00017 -0.00014 1.79818 A12 1.92541 -0.00007 0.00001 0.00001 0.00002 1.92543 A13 1.96996 0.00000 -0.00004 -0.00002 -0.00006 1.96990 A14 1.93514 -0.00001 0.00000 -0.00005 -0.00004 1.93509 A15 1.93039 0.00000 0.00000 -0.00003 -0.00003 1.93037 A16 1.87385 0.00000 0.00001 0.00004 0.00005 1.87389 A17 1.86922 0.00000 0.00003 0.00006 0.00008 1.86930 A18 1.88153 0.00000 0.00001 0.00000 0.00001 1.88154 A19 1.92723 0.00001 0.00002 0.00014 0.00015 1.92738 A20 1.91197 0.00001 0.00001 0.00011 0.00012 1.91210 A21 1.89716 -0.00002 -0.00004 -0.00012 -0.00016 1.89700 A22 1.91108 -0.00003 -0.00003 -0.00031 -0.00035 1.91073 A23 1.91989 0.00000 0.00003 0.00004 0.00006 1.91995 A24 1.89617 0.00002 0.00002 0.00016 0.00018 1.89634 A25 1.94750 -0.00001 -0.00001 -0.00005 -0.00005 1.94745 A26 1.92825 -0.00002 -0.00003 -0.00016 -0.00019 1.92806 A27 1.95645 0.00002 0.00003 0.00023 0.00027 1.95672 A28 1.87467 0.00000 0.00000 -0.00004 -0.00005 1.87462 A29 1.88032 -0.00001 0.00001 -0.00001 0.00000 1.88031 A30 1.87298 0.00000 0.00000 0.00003 0.00003 1.87300 A31 1.92946 0.00000 0.00001 -0.00003 -0.00003 1.92944 A32 1.94608 0.00001 0.00001 0.00018 0.00019 1.94626 A33 1.95490 -0.00001 -0.00002 -0.00012 -0.00014 1.95476 A34 1.87482 0.00000 0.00001 0.00003 0.00004 1.87486 A35 1.87886 0.00000 0.00000 -0.00005 -0.00005 1.87881 A36 1.87626 0.00000 -0.00001 0.00000 -0.00001 1.87625 A37 2.10324 0.00000 0.00000 0.00007 0.00007 2.10330 A38 2.13414 0.00000 0.00000 -0.00007 -0.00007 2.13407 A39 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A40 2.12291 0.00000 0.00000 -0.00001 -0.00001 2.12290 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A43 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A46 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09243 0.00000 0.00000 0.00000 0.00001 2.09243 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 2.07087 0.00000 0.00000 -0.00001 0.00000 2.07086 A55 1.95184 0.00001 -0.00002 0.00003 0.00000 1.95184 A56 1.92264 -0.00001 0.00003 -0.00001 0.00002 1.92266 A57 1.96385 -0.00001 0.00001 -0.00002 -0.00001 1.96384 A58 1.85990 0.00000 0.00001 0.00003 0.00004 1.85994 A59 1.88192 0.00000 -0.00003 -0.00003 -0.00006 1.88186 A60 1.87919 0.00000 0.00001 0.00001 0.00002 1.87921 D1 -0.13250 0.00075 0.00027 -0.00009 0.00018 -0.13233 D2 3.08241 -0.00074 0.00008 0.00015 0.00023 3.08264 D3 3.06687 0.00075 0.00016 -0.00010 0.00005 3.06692 D4 -0.00140 -0.00075 -0.00003 0.00014 0.00010 -0.00129 D5 1.81324 0.00000 -0.00038 -0.00004 -0.00043 1.81281 D6 -2.40505 0.00000 -0.00037 0.00000 -0.00036 -2.40542 D7 -0.30806 0.00000 -0.00033 -0.00001 -0.00034 -0.30840 D8 -1.38513 0.00000 -0.00028 -0.00003 -0.00031 -1.38544 D9 0.67977 0.00000 -0.00026 0.00002 -0.00024 0.67953 D10 2.77676 0.00000 -0.00022 0.00001 -0.00022 2.77654 D11 1.30900 -0.00297 0.00000 0.00000 0.00000 1.30900 D12 -0.82421 -0.00154 0.00008 -0.00006 0.00002 -0.82419 D13 -3.01190 -0.00153 0.00004 -0.00018 -0.00014 -3.01203 D14 -1.90675 -0.00145 0.00019 -0.00025 -0.00006 -1.90680 D15 2.24323 -0.00003 0.00027 -0.00031 -0.00004 2.24319 D16 0.05555 -0.00001 0.00023 -0.00042 -0.00019 0.05535 D17 1.09467 -0.00037 0.00024 0.00006 0.00030 1.09497 D18 -3.08542 -0.00038 0.00023 0.00006 0.00029 -3.08513 D19 -0.99913 -0.00038 0.00024 0.00002 0.00026 -0.99887 D20 -1.03423 0.00052 0.00030 0.00010 0.00040 -1.03383 D21 1.06886 0.00052 0.00029 0.00010 0.00038 1.06925 D22 -3.12803 0.00052 0.00029 0.00006 0.00035 -3.12768 D23 -2.99801 -0.00014 0.00029 0.00025 0.00053 -2.99747 D24 -0.89491 -0.00014 0.00027 0.00025 0.00052 -0.89439 D25 1.19138 -0.00015 0.00028 0.00021 0.00049 1.19187 D26 1.16188 -0.00032 0.00013 -0.00041 -0.00029 1.16160 D27 -0.94425 -0.00030 0.00015 -0.00018 -0.00003 -0.94428 D28 -3.01375 -0.00031 0.00014 -0.00036 -0.00022 -3.01397 D29 -3.09691 0.00044 0.00013 -0.00053 -0.00040 -3.09731 D30 1.08014 0.00046 0.00016 -0.00029 -0.00014 1.08000 D31 -0.98936 0.00044 0.00015 -0.00048 -0.00033 -0.98969 D32 -1.06577 -0.00015 0.00009 -0.00050 -0.00041 -1.06619 D33 3.11128 -0.00013 0.00012 -0.00027 -0.00016 3.11112 D34 1.04177 -0.00014 0.00011 -0.00045 -0.00035 1.04143 D35 -3.09724 0.00000 0.00003 -0.00077 -0.00074 -3.09798 D36 -1.01292 -0.00001 0.00000 -0.00097 -0.00097 -1.01389 D37 1.07514 0.00000 0.00000 -0.00089 -0.00089 1.07425 D38 -0.99058 0.00000 0.00003 -0.00075 -0.00072 -0.99129 D39 1.09374 -0.00001 0.00000 -0.00095 -0.00094 1.09280 D40 -3.10138 0.00000 0.00000 -0.00087 -0.00086 -3.10225 D41 1.09202 0.00001 0.00005 -0.00073 -0.00068 1.09134 D42 -3.10684 0.00000 0.00002 -0.00093 -0.00090 -3.10775 D43 -1.01879 0.00000 0.00002 -0.00085 -0.00082 -1.01961 D44 -3.12818 0.00000 0.00013 0.00038 0.00051 -3.12767 D45 -1.04379 0.00001 0.00015 0.00052 0.00066 -1.04313 D46 1.05970 0.00001 0.00014 0.00055 0.00068 1.06038 D47 1.03909 -0.00001 0.00012 0.00034 0.00047 1.03956 D48 3.12348 0.00000 0.00014 0.00048 0.00062 3.12410 D49 -1.05621 0.00000 0.00013 0.00051 0.00064 -1.05557 D50 -1.05806 -0.00001 0.00010 0.00039 0.00049 -1.05757 D51 1.02632 0.00000 0.00012 0.00052 0.00065 1.02697 D52 3.12982 0.00000 0.00011 0.00056 0.00067 3.13048 D53 1.02754 0.00000 -0.00018 0.00037 0.00019 1.02773 D54 -2.12048 0.00000 -0.00017 0.00048 0.00031 -2.12017 D55 3.13961 0.00001 -0.00017 0.00048 0.00031 3.13993 D56 -0.00841 0.00001 -0.00016 0.00059 0.00043 -0.00798 D57 -1.05189 -0.00001 -0.00019 0.00022 0.00003 -1.05186 D58 2.08327 -0.00001 -0.00017 0.00032 0.00015 2.08342 D59 3.13588 0.00000 0.00000 0.00016 0.00016 3.13604 D60 -0.00556 0.00000 0.00002 0.00009 0.00011 -0.00545 D61 0.00040 0.00000 -0.00001 0.00006 0.00005 0.00045 D62 -3.14104 0.00000 0.00001 -0.00001 0.00000 -3.14104 D63 -3.13436 0.00000 -0.00001 -0.00012 -0.00013 -3.13449 D64 0.00637 0.00000 -0.00002 -0.00013 -0.00015 0.00622 D65 0.00100 0.00000 0.00001 -0.00002 -0.00001 0.00099 D66 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D67 -0.00118 0.00000 0.00001 -0.00006 -0.00005 -0.00123 D68 3.14129 0.00000 0.00001 -0.00004 -0.00004 3.14125 D69 3.14026 0.00000 -0.00001 0.00001 0.00000 3.14026 D70 -0.00046 0.00000 -0.00001 0.00003 0.00001 -0.00044 D71 0.00056 0.00000 -0.00001 0.00002 0.00001 0.00057 D72 -3.14094 0.00000 -0.00001 -0.00002 -0.00003 -3.14096 D73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D74 -0.00022 0.00000 0.00000 -0.00004 -0.00004 -0.00026 D75 0.00082 0.00000 0.00000 0.00002 0.00002 0.00084 D76 3.14147 0.00000 0.00001 -0.00003 -0.00002 3.14144 D77 -3.14087 0.00000 0.00000 0.00006 0.00006 -3.14081 D78 -0.00022 0.00000 0.00001 0.00001 0.00002 -0.00021 D79 -0.00163 0.00000 0.00000 -0.00002 -0.00002 -0.00165 D80 3.14083 0.00000 0.00001 -0.00001 0.00000 3.14083 D81 3.14091 0.00000 -0.00001 0.00003 0.00002 3.14093 D82 0.00018 0.00000 0.00000 0.00004 0.00004 0.00022 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003348 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-5.383092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052646 0.009666 -0.160662 2 6 0 0.325585 0.760178 0.915994 3 6 0 1.400382 0.552506 1.976582 4 1 0 2.379109 0.830770 1.547124 5 6 0 1.481738 -0.887676 2.530617 6 1 0 1.747693 -1.622967 1.765707 7 1 0 2.231766 -0.958018 3.326878 8 1 0 0.516800 -1.194362 2.950983 9 14 0 1.184969 1.809651 3.414536 10 6 0 -0.420292 1.465234 4.358960 11 1 0 -0.584232 2.199253 5.156765 12 1 0 -1.281828 1.517785 3.682759 13 1 0 -0.424512 0.469013 4.815861 14 6 0 1.141762 3.572397 2.715596 15 1 0 1.033414 4.304590 3.524510 16 1 0 2.065285 3.813710 2.175861 17 1 0 0.306290 3.718390 2.021075 18 6 0 2.670279 1.656817 4.582714 19 6 0 3.979203 1.867673 4.106683 20 6 0 5.088335 1.767693 4.946937 21 6 0 4.914747 1.453021 6.296486 22 6 0 3.629219 1.239893 6.794578 23 6 0 2.524555 1.340461 5.945421 24 1 0 1.532792 1.169115 6.357463 25 1 0 3.485350 0.994354 7.843989 26 1 0 5.776469 1.374780 6.954556 27 1 0 6.086807 1.935644 4.550627 28 1 0 4.141725 2.115483 3.058888 29 6 0 0.826887 -1.159488 -0.708289 30 1 0 0.341855 -2.117471 -0.472649 31 1 0 0.881949 -1.097473 -1.802332 32 1 0 1.850457 -1.199760 -0.326242 33 1 0 -0.813650 0.301492 -0.756339 34 1 0 -0.358971 1.594289 1.079825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340504 0.000000 3 C 2.584353 1.524192 0.000000 4 H 3.000530 2.149481 1.104433 0.000000 5 C 3.176556 2.580527 1.545218 2.173842 0.000000 6 H 3.041310 2.902375 2.213092 2.543086 1.093833 7 H 4.224679 3.521091 2.190019 2.527647 1.096140 8 H 3.368598 2.828068 2.186715 3.088717 1.096298 9 Si 4.159825 2.843000 1.922115 2.423099 2.853937 10 C 4.771722 3.592694 3.134270 4.018161 3.535073 11 H 5.785752 4.569775 4.094390 4.866584 4.549068 12 H 4.339024 3.288273 3.322206 4.293645 3.840699 13 H 5.020404 3.982008 3.376198 4.321551 3.270586 14 C 4.706600 3.437046 3.119738 3.226898 4.476835 15 H 5.743586 4.457380 4.075400 4.217627 5.305511 16 H 4.897021 3.733347 3.334256 3.064593 4.750728 17 H 4.310331 3.157942 3.349902 3.586023 4.780916 18 C 5.662573 4.443691 3.102268 3.159421 3.478244 19 C 6.089357 4.975536 3.594066 3.191678 4.038968 20 C 7.384876 6.320394 4.888833 4.447073 5.088923 21 C 8.210850 7.105641 5.641211 5.419695 5.607690 22 C 7.917114 6.760316 5.352878 5.409800 5.226815 23 C 6.720536 5.519723 4.199562 4.430120 4.208676 24 H 6.783886 5.588754 4.426044 4.895927 4.344854 25 H 8.765130 7.618141 6.242499 6.395392 5.982343 26 H 9.233201 8.158069 6.678810 6.409237 6.567698 27 H 7.894095 6.912594 5.522803 4.897836 5.766995 28 H 5.614315 4.581678 3.336053 2.653815 4.046427 29 C 1.505411 2.564120 3.235483 3.384879 3.315602 30 H 2.169260 3.195224 3.774651 4.113638 3.439671 31 H 2.146760 3.339117 4.155886 4.144691 4.379293 32 H 2.173074 2.776641 2.928481 2.812832 2.897411 33 H 1.091083 2.074836 3.526159 3.972378 4.181746 34 H 2.054086 1.091421 2.232668 2.880697 3.413672 6 7 8 9 10 6 H 0.000000 7 H 1.764579 0.000000 8 H 1.761726 1.771514 0.000000 9 Si 3.849436 2.960314 3.112141 0.000000 10 C 4.578439 3.737748 3.151824 1.894049 0.000000 11 H 5.616628 4.609414 4.194564 2.513409 1.096427 12 H 4.766278 4.312957 3.335611 2.498443 1.096473 13 H 4.289323 3.362930 2.670329 2.520208 1.096008 14 C 5.316130 4.699621 4.813312 1.896749 3.095286 15 H 6.224107 5.400940 5.552864 2.501956 3.297197 16 H 5.461369 4.911410 5.299001 2.515060 4.057013 17 H 5.538317 5.223158 5.004416 2.521329 3.327212 18 C 4.420823 2.933732 3.928007 1.895823 3.104578 19 C 4.758610 3.412647 4.764444 2.879266 4.425060 20 C 5.725093 4.267796 5.801426 4.193600 5.548169 21 C 6.326128 4.672266 6.127232 4.726951 5.675985 22 C 6.084871 4.336893 5.512348 4.209949 4.730915 23 C 5.182223 3.496499 4.407161 2.901725 3.347320 24 H 5.378302 3.767985 4.268768 3.031846 2.810025 25 H 6.842174 5.078142 6.127339 5.057323 5.255588 26 H 7.220919 5.582733 7.091770 5.814011 6.719014 27 H 6.264774 4.973146 6.586408 5.033348 6.526895 28 H 4.623820 3.628522 4.909867 2.993731 4.788007 29 C 2.680177 4.277481 3.672552 5.093299 5.841372 30 H 2.689080 4.399148 3.550210 5.589574 6.063093 31 H 3.708983 5.305680 4.768303 5.979875 6.798883 32 H 2.136800 3.680913 3.538202 4.846942 5.848898 33 H 4.077344 5.247245 4.213301 4.864691 5.260732 34 H 3.906303 4.274978 3.470559 2.807313 3.282246 11 12 13 14 15 11 H 0.000000 12 H 1.767408 0.000000 13 H 1.770722 1.766022 0.000000 14 C 3.289967 3.321239 4.061443 0.000000 15 H 3.116645 3.626524 4.301719 1.096444 0.000000 16 H 4.302581 4.329571 4.935148 1.096559 1.767647 17 H 3.596298 3.182134 4.347799 1.096216 1.769932 18 C 3.348972 4.055663 3.323096 3.080899 3.287830 19 C 4.694417 5.289667 4.674600 3.590581 3.867190 20 C 5.692828 6.499199 5.665266 4.879680 4.990143 21 C 5.665210 6.725572 5.627451 5.616933 5.556981 22 C 4.621253 5.820570 4.576277 5.316588 5.179181 23 C 3.320250 4.431663 3.276022 4.162382 4.107356 24 H 2.642849 3.898423 2.587995 4.380852 4.255138 25 H 5.023391 6.349473 4.973185 6.199929 5.968882 26 H 6.661106 7.781045 6.621676 6.654232 6.545653 27 H 6.703704 7.431325 6.679717 5.522659 5.674645 28 H 5.171341 5.491938 5.162203 3.352644 3.830220 29 C 6.904437 5.558396 5.893576 5.849176 6.914867 30 H 7.154163 5.754898 5.936797 6.571100 7.595947 31 H 7.838821 6.450405 6.925402 6.502834 7.588180 32 H 6.895242 5.767872 5.865280 5.703377 6.767106 33 H 6.214412 4.626462 5.588282 5.155268 6.145088 34 H 4.127730 2.762749 3.902372 2.973358 3.906527 16 17 18 19 20 16 H 0.000000 17 H 1.768364 0.000000 18 C 3.288032 4.049757 0.000000 19 C 3.343384 4.611421 1.408668 0.000000 20 C 4.582999 5.935811 2.447845 1.395062 0.000000 21 C 5.538216 6.681985 2.831286 2.417109 1.396579 22 C 5.513889 6.322274 2.446576 2.782333 2.412751 23 C 4.531829 5.096641 1.406516 2.403105 2.784326 24 H 4.976267 5.177584 2.163669 3.396899 3.871662 25 H 6.487914 7.171690 3.426239 3.869630 3.400077 26 H 6.523587 7.730111 3.918366 3.403453 2.158342 27 H 5.033814 6.556768 3.428036 2.154925 1.087297 28 H 2.824060 4.284499 2.167389 1.088897 2.140504 29 C 5.880871 5.613746 6.270916 6.502672 7.662239 30 H 6.720397 6.346433 6.724843 7.076860 8.185078 31 H 6.430087 6.175950 7.180046 7.300789 8.453136 32 H 5.607277 5.664146 5.738466 5.795820 6.862657 33 H 5.405713 4.543510 6.517680 7.005236 8.337297 34 H 3.464699 2.416677 4.631468 5.296825 6.682647 21 22 23 24 25 21 C 0.000000 22 C 1.395027 0.000000 23 C 2.418457 1.396948 0.000000 24 H 3.394399 2.142682 1.087535 0.000000 25 H 2.155996 1.087314 2.155801 2.460241 0.000000 26 H 1.087079 2.157422 3.405066 4.290409 2.486974 27 H 2.157469 3.399871 3.871606 4.958959 4.301144 28 H 3.393886 3.871008 3.398231 4.310771 4.958321 29 C 8.520720 8.360808 7.307782 7.472988 9.211293 30 H 8.915209 8.653973 7.610066 7.672706 9.419740 31 H 9.399965 9.322963 8.286698 8.493720 10.208082 32 H 7.764512 7.734467 6.800066 7.098197 8.616246 33 H 9.158760 8.811131 7.558879 7.540871 9.639870 34 H 7.419273 6.977798 5.661552 5.622544 7.803374 26 27 28 29 30 26 H 0.000000 27 H 2.487921 0.000000 28 H 4.289202 2.457839 0.000000 29 C 9.467843 8.056227 5.992095 0.000000 30 H 9.843486 8.640921 6.695422 1.099325 0.000000 31 H 10.332059 8.755023 6.676877 1.097182 1.760725 32 H 8.663247 7.180618 5.263065 1.093287 1.771866 33 H 10.199976 8.857236 6.511701 2.197301 2.695748 34 H 8.497309 7.328782 4.944148 3.490974 4.083932 31 32 33 34 31 H 0.000000 32 H 1.768420 0.000000 33 H 2.434391 3.088074 0.000000 34 H 4.134283 3.829530 2.291191 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0535932 0.3221868 0.2967311 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9802236732 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000066 0.000041 -0.000057 Rot= 1.000000 0.000000 0.000000 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) = -796.932690056 A.U. after 6 cycles NFock= 6 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 0.002440813 0.002081970 -0.002070083 2 6 -0.003681052 -0.004050903 0.002908595 3 6 0.000757055 0.005541158 0.000356081 4 1 0.000492140 -0.003587003 -0.001204569 5 6 -0.000009325 0.000016123 -0.000004535 6 1 -0.000001397 -0.000006885 0.000007764 7 1 -0.000001073 -0.000002773 0.000004340 8 1 -0.000003261 0.000000895 0.000003123 9 14 0.000003669 0.000006098 0.000000745 10 6 0.000001329 -0.000004162 -0.000004808 11 1 0.000001580 0.000009966 -0.000004099 12 1 0.000001157 0.000010520 -0.000004909 13 1 -0.000006605 0.000010406 0.000000954 14 6 0.000007237 -0.000000918 -0.000006353 15 1 0.000002995 0.000003148 -0.000006435 16 1 0.000003201 0.000001196 -0.000003576 17 1 0.000002006 -0.000003770 -0.000004309 18 6 -0.000002842 -0.000005378 0.000003967 19 6 0.000002314 -0.000003726 -0.000000963 20 6 -0.000000954 -0.000001795 0.000003573 21 6 -0.000001005 -0.000000416 0.000000525 22 6 -0.000005614 0.000001472 0.000002228 23 6 -0.000000903 0.000005897 -0.000000750 24 1 -0.000003062 0.000004688 -0.000000248 25 1 -0.000004973 0.000004752 0.000001438 26 1 -0.000003244 -0.000000455 0.000003558 27 1 0.000000219 -0.000004304 0.000002819 28 1 0.000001246 -0.000004407 0.000000621 29 6 0.000000723 -0.000013825 0.000009425 30 1 0.000001011 -0.000001809 0.000001523 31 1 0.000000689 -0.000002993 0.000001732 32 1 -0.000000656 -0.000001969 0.000003709 33 1 0.000003353 -0.000001004 0.000001311 34 1 0.000003231 0.000000205 -0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541158 RMS 0.000985002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973561 RMS 0.000356861 Search for a local minimum. Step number 5 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 5 DE= -6.02D-08 DEPred=-5.38D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.70D-03 DXMaxT set to 6.02D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00080 0.00099 0.00148 0.00184 0.00241 Eigenvalues --- 0.00338 0.01009 0.01447 0.01940 0.01981 Eigenvalues --- 0.02071 0.02125 0.02141 0.02145 0.02156 Eigenvalues --- 0.02245 0.02486 0.02874 0.03052 0.03213 Eigenvalues --- 0.03315 0.04001 0.04269 0.04768 0.05130 Eigenvalues --- 0.05245 0.05281 0.05506 0.05560 0.05672 Eigenvalues --- 0.06950 0.07187 0.08533 0.09258 0.12788 Eigenvalues --- 0.13238 0.13841 0.14508 0.15203 0.15430 Eigenvalues --- 0.15878 0.15902 0.15993 0.16001 0.16003 Eigenvalues --- 0.16006 0.16011 0.16019 0.16041 0.16259 Eigenvalues --- 0.16298 0.16353 0.16530 0.17165 0.17413 Eigenvalues --- 0.18618 0.19671 0.19776 0.20032 0.20479 Eigenvalues --- 0.21550 0.22009 0.22031 0.23467 0.25219 Eigenvalues --- 0.28715 0.32271 0.33260 0.33747 0.33819 Eigenvalues --- 0.33886 0.34062 0.34079 0.34090 0.34097 Eigenvalues --- 0.34115 0.34206 0.34328 0.34479 0.34621 Eigenvalues --- 0.34743 0.34771 0.34991 0.35086 0.35125 Eigenvalues --- 0.35128 0.35153 0.35442 0.41345 0.41407 Eigenvalues --- 0.44667 0.45537 0.46271 0.46337 0.59788 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.13001393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24725 -0.16386 -0.12597 0.04258 Iteration 1 RMS(Cart)= 0.00022900 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53319 -0.00001 0.00000 -0.00001 -0.00001 2.53318 R2 2.84482 0.00000 0.00001 0.00000 0.00001 2.84482 R3 2.06185 0.00000 0.00000 0.00000 -0.00001 2.06184 R4 2.88031 0.00002 0.00002 0.00002 0.00005 2.88035 R5 2.06249 0.00000 -0.00001 0.00000 0.00000 2.06248 R6 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 R7 2.92004 -0.00001 0.00002 -0.00005 -0.00003 2.92001 R8 3.63227 0.00000 -0.00002 0.00002 0.00000 3.63227 R9 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R10 2.07140 0.00000 0.00000 0.00001 0.00001 2.07141 R11 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R12 3.57923 0.00000 -0.00001 0.00000 0.00000 3.57923 R13 3.58434 0.00000 0.00001 -0.00001 0.00000 3.58434 R14 3.58259 0.00000 0.00000 0.00000 0.00000 3.58259 R15 2.07195 0.00000 0.00000 0.00001 0.00001 2.07195 R16 2.07203 0.00000 0.00000 0.00000 0.00000 2.07204 R17 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07220 0.00000 0.00000 0.00000 -0.00001 2.07219 R20 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05772 0.00000 -0.00001 0.00001 0.00000 2.05772 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63622 0.00000 0.00000 0.00000 0.00001 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63985 0.00000 0.00000 0.00000 0.00000 2.63985 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07742 0.00000 -0.00001 0.00000 -0.00001 2.07741 R33 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 R34 2.06601 0.00000 0.00001 0.00000 0.00000 2.06602 A1 2.24244 -0.00001 -0.00003 -0.00002 -0.00005 2.24239 A2 2.03802 0.00000 0.00000 0.00000 0.00001 2.03802 A3 2.00145 0.00001 0.00003 0.00002 0.00004 2.00150 A4 2.24743 0.00003 -0.00006 0.00002 -0.00004 2.24739 A5 2.00505 0.00008 -0.00002 0.00003 0.00001 2.00507 A6 2.02858 -0.00002 0.00007 -0.00005 0.00002 2.02860 A7 1.89652 0.00003 -0.00004 -0.00001 -0.00005 1.89647 A8 1.99721 -0.00031 0.00002 0.00000 0.00002 1.99723 A9 1.93095 0.00038 0.00001 -0.00001 0.00000 1.93095 A10 1.90455 -0.00096 0.00006 0.00000 0.00006 1.90461 A11 1.79818 0.00103 -0.00009 0.00005 -0.00003 1.79815 A12 1.92543 -0.00006 0.00002 -0.00003 -0.00001 1.92542 A13 1.96990 0.00001 0.00000 0.00004 0.00004 1.96994 A14 1.93509 0.00000 -0.00002 0.00001 -0.00001 1.93508 A15 1.93037 0.00000 -0.00001 0.00000 0.00000 1.93036 A16 1.87389 -0.00001 0.00001 -0.00004 -0.00003 1.87387 A17 1.86930 0.00000 0.00003 -0.00002 0.00001 1.86932 A18 1.88154 0.00000 0.00000 -0.00001 -0.00001 1.88153 A19 1.92738 0.00001 0.00005 0.00003 0.00008 1.92747 A20 1.91210 0.00000 -0.00001 0.00000 -0.00001 1.91209 A21 1.89700 0.00000 -0.00002 -0.00001 -0.00003 1.89696 A22 1.91073 -0.00001 -0.00011 -0.00009 -0.00020 1.91054 A23 1.91995 0.00000 0.00000 0.00001 0.00001 1.91996 A24 1.89634 0.00001 0.00008 0.00006 0.00014 1.89648 A25 1.94745 -0.00001 -0.00003 -0.00005 -0.00008 1.94737 A26 1.92806 0.00000 -0.00005 -0.00001 -0.00007 1.92799 A27 1.95672 0.00001 0.00009 0.00007 0.00016 1.95688 A28 1.87462 0.00000 -0.00002 -0.00002 -0.00004 1.87458 A29 1.88031 0.00000 0.00000 0.00000 -0.00001 1.88031 A30 1.87300 0.00000 0.00001 0.00002 0.00003 1.87304 A31 1.92944 0.00000 0.00002 -0.00001 0.00001 1.92945 A32 1.94626 0.00001 0.00005 0.00007 0.00012 1.94638 A33 1.95476 -0.00001 -0.00007 -0.00007 -0.00014 1.95462 A34 1.87486 0.00000 0.00001 0.00000 0.00002 1.87488 A35 1.87881 0.00000 -0.00001 -0.00001 -0.00002 1.87879 A36 1.87625 0.00000 -0.00001 0.00002 0.00001 1.87626 A37 2.10330 0.00000 0.00002 0.00000 0.00002 2.10332 A38 2.13407 0.00000 -0.00002 0.00000 -0.00002 2.13404 A39 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A40 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06828 0.00000 0.00000 0.00000 0.00001 2.06829 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A46 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A54 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 A55 1.95184 0.00001 0.00001 0.00003 0.00005 1.95189 A56 1.92266 0.00000 0.00000 -0.00002 -0.00003 1.92263 A57 1.96384 0.00000 -0.00001 -0.00003 -0.00004 1.96379 A58 1.85994 0.00000 0.00002 0.00000 0.00002 1.85996 A59 1.88186 0.00000 -0.00002 0.00002 0.00000 1.88186 A60 1.87921 0.00000 0.00001 -0.00001 0.00000 1.87921 D1 -0.13233 0.00075 -0.00001 -0.00007 -0.00008 -0.13241 D2 3.08264 -0.00075 0.00006 -0.00004 0.00001 3.08265 D3 3.06692 0.00075 -0.00001 -0.00004 -0.00005 3.06688 D4 -0.00129 -0.00075 0.00006 -0.00001 0.00005 -0.00125 D5 1.81281 0.00000 0.00010 -0.00014 -0.00005 1.81276 D6 -2.40542 0.00000 0.00012 -0.00013 -0.00001 -2.40543 D7 -0.30840 0.00000 0.00012 -0.00018 -0.00006 -0.30846 D8 -1.38544 0.00000 0.00009 -0.00017 -0.00008 -1.38552 D9 0.67953 0.00000 0.00011 -0.00016 -0.00005 0.67948 D10 2.77654 0.00000 0.00011 -0.00021 -0.00009 2.77645 D11 1.30900 -0.00297 0.00000 0.00000 0.00000 1.30900 D12 -0.82419 -0.00155 -0.00006 0.00000 -0.00006 -0.82426 D13 -3.01203 -0.00153 -0.00012 0.00005 -0.00006 -3.01210 D14 -1.90680 -0.00145 -0.00007 -0.00003 -0.00010 -1.90690 D15 2.24319 -0.00003 -0.00014 -0.00002 -0.00016 2.24303 D16 0.05535 -0.00001 -0.00019 0.00003 -0.00016 0.05519 D17 1.09497 -0.00037 -0.00001 0.00007 0.00006 1.09504 D18 -3.08513 -0.00037 -0.00002 0.00006 0.00005 -3.08508 D19 -0.99887 -0.00037 -0.00004 0.00006 0.00002 -0.99884 D20 -1.03383 0.00052 -0.00002 0.00008 0.00006 -1.03377 D21 1.06925 0.00052 -0.00002 0.00007 0.00005 1.06929 D22 -3.12768 0.00052 -0.00005 0.00007 0.00002 -3.12765 D23 -2.99747 -0.00015 0.00004 0.00003 0.00007 -2.99740 D24 -0.89439 -0.00015 0.00004 0.00002 0.00005 -0.89434 D25 1.19187 -0.00015 0.00001 0.00002 0.00003 1.19190 D26 1.16160 -0.00031 0.00005 0.00005 0.00011 1.16170 D27 -0.94428 -0.00030 0.00016 0.00014 0.00030 -0.94398 D28 -3.01397 -0.00031 0.00008 0.00007 0.00015 -3.01382 D29 -3.09731 0.00044 -0.00003 0.00007 0.00003 -3.09727 D30 1.08000 0.00045 0.00008 0.00015 0.00023 1.08023 D31 -0.98969 0.00045 -0.00001 0.00009 0.00008 -0.98961 D32 -1.06619 -0.00014 0.00000 0.00009 0.00009 -1.06610 D33 3.11112 -0.00014 0.00011 0.00017 0.00028 3.11140 D34 1.04143 -0.00014 0.00002 0.00011 0.00013 1.04156 D35 -3.09798 0.00000 -0.00033 0.00005 -0.00028 -3.09826 D36 -1.01389 0.00000 -0.00041 -0.00002 -0.00042 -1.01431 D37 1.07425 0.00000 -0.00036 0.00004 -0.00032 1.07392 D38 -0.99129 0.00000 -0.00038 0.00002 -0.00036 -0.99165 D39 1.09280 -0.00001 -0.00046 -0.00005 -0.00050 1.09230 D40 -3.10225 0.00000 -0.00041 0.00001 -0.00040 -3.10265 D41 1.09134 0.00000 -0.00034 0.00004 -0.00030 1.09104 D42 -3.10775 0.00000 -0.00042 -0.00002 -0.00044 -3.10819 D43 -1.01961 0.00000 -0.00038 0.00003 -0.00035 -1.01995 D44 -3.12767 0.00000 -0.00019 -0.00001 -0.00020 -3.12786 D45 -1.04313 0.00000 -0.00012 0.00003 -0.00009 -1.04322 D46 1.06038 0.00000 -0.00014 0.00006 -0.00009 1.06030 D47 1.03956 0.00000 -0.00018 0.00000 -0.00017 1.03939 D48 3.12410 0.00000 -0.00011 0.00004 -0.00007 3.12403 D49 -1.05557 0.00000 -0.00013 0.00007 -0.00006 -1.05563 D50 -1.05757 0.00000 -0.00016 0.00001 -0.00015 -1.05772 D51 1.02697 0.00000 -0.00010 0.00005 -0.00005 1.02692 D52 3.13048 0.00000 -0.00012 0.00008 -0.00004 3.13044 D53 1.02773 0.00000 0.00016 -0.00018 -0.00002 1.02771 D54 -2.12017 0.00000 0.00018 -0.00021 -0.00003 -2.12021 D55 3.13993 0.00000 0.00021 -0.00015 0.00007 3.13999 D56 -0.00798 0.00000 0.00023 -0.00018 0.00005 -0.00793 D57 -1.05186 0.00000 0.00013 -0.00021 -0.00008 -1.05194 D58 2.08342 0.00000 0.00015 -0.00024 -0.00009 2.08333 D59 3.13604 0.00000 0.00005 -0.00010 -0.00004 3.13599 D60 -0.00545 0.00000 0.00003 -0.00004 -0.00001 -0.00546 D61 0.00045 0.00000 0.00003 -0.00007 -0.00003 0.00042 D62 -3.14104 0.00000 0.00001 0.00000 0.00000 -3.14104 D63 -3.13449 0.00000 -0.00004 0.00004 0.00001 -3.13448 D64 0.00622 0.00000 -0.00004 0.00008 0.00003 0.00625 D65 0.00099 0.00000 -0.00002 0.00001 0.00000 0.00099 D66 -3.14149 0.00000 -0.00003 0.00005 0.00002 -3.14147 D67 -0.00123 0.00000 -0.00003 0.00008 0.00005 -0.00118 D68 3.14125 0.00000 -0.00002 0.00006 0.00004 3.14129 D69 3.14026 0.00000 -0.00001 0.00002 0.00001 3.14027 D70 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D71 0.00057 0.00000 0.00001 -0.00003 -0.00002 0.00055 D72 -3.14096 0.00000 -0.00001 0.00000 -0.00001 -3.14098 D73 3.14127 0.00000 0.00000 -0.00002 -0.00001 3.14126 D74 -0.00026 0.00000 -0.00002 0.00001 -0.00001 -0.00027 D75 0.00084 0.00000 0.00000 -0.00002 -0.00002 0.00082 D76 3.14144 0.00000 -0.00001 0.00002 0.00000 3.14145 D77 -3.14081 0.00000 0.00002 -0.00005 -0.00002 -3.14083 D78 -0.00021 0.00000 0.00001 -0.00001 0.00000 -0.00021 D79 -0.00165 0.00000 0.00000 0.00003 0.00003 -0.00162 D80 3.14083 0.00000 0.00001 0.00000 0.00000 3.14083 D81 3.14093 0.00000 0.00002 -0.00001 0.00001 3.14094 D82 0.00022 0.00000 0.00002 -0.00004 -0.00002 0.00020 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.979808D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3405 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5054 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5242 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1044 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5452 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9221 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.894 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8967 -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) 1.0965 -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) 1.0962 -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) 1.0889 -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) 1.395 -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) 1.0993 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0972 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.4821 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.7698 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.6748 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.7681 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.881 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.2292 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6625 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.4316 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 110.6355 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 109.1225 -DE/DX = -0.001 ! ! A11 A(4,3,9) 103.0282 -DE/DX = 0.001 ! ! A12 A(5,3,9) 110.3193 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 112.8669 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.8728 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.6018 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.3662 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1033 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8042 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.431 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.5551 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6898 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.477 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.005 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6525 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5805 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.4697 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1118 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4077 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7341 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3153 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5486 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5127 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.9993 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4216 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.648 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5011 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5104 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2729 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2158 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6333 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8628 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5038 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9571 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.966 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0769 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.603 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1761 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.221 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.044 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0683 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8877 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5468 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8015 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6517 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.8323 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1601 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5195 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5668 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8225 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6707 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -7.5818 -DE/DX = 0.0007 ! ! D2 D(29,1,2,34) 176.6223 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) 175.7218 -DE/DX = 0.0007 ! ! D4 D(33,1,2,34) -0.0741 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 103.8663 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -137.8202 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -17.6701 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -79.3796 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 38.9339 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 159.0841 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 75.0 -DE/DX = -0.003 ! ! D12 D(1,2,3,5) -47.2228 -DE/DX = -0.0015 ! ! D13 D(1,2,3,9) -172.5768 -DE/DX = -0.0015 ! ! D14 D(34,2,3,4) -109.2518 -DE/DX = -0.0015 ! ! D15 D(34,2,3,5) 128.5255 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 3.1714 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 62.7374 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) -176.765 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -57.231 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -59.2344 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 61.2633 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -179.2027 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -171.7426 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -51.245 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 68.289 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 66.5545 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -54.1032 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -172.688 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -177.4627 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 61.8796 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -56.7052 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.0882 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.2541 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.6693 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -177.5014 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.0917 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.5499 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.797 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.6127 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.7457 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.5294 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.0609 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.4193 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.2022 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.7669 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.7556 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.5625 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.9978 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.4798 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.5943 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.841 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.3634 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 58.8847 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -121.477 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) 179.9045 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.4573 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -60.2671 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 119.3712 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.6818 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.3123 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0257 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9684 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.5929 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.3561 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0567 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9943 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0705 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9805 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.9236 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0254 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0328 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.964 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9817 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0151 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.048 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9915 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9552 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0118 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0943 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9561 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9621 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911894 RMS(Int)= 0.00511885 Iteration 2 RMS(Cart)= 0.00011614 RMS(Int)= 0.00511869 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00511869 Iteration 1 RMS(Cart)= 0.00555475 RMS(Int)= 0.00309991 Iteration 2 RMS(Cart)= 0.00337638 RMS(Int)= 0.00345037 Iteration 3 RMS(Cart)= 0.00204957 RMS(Int)= 0.00394043 Iteration 4 RMS(Cart)= 0.00124314 RMS(Int)= 0.00430573 Iteration 5 RMS(Cart)= 0.00075363 RMS(Int)= 0.00454580 Iteration 6 RMS(Cart)= 0.00045674 RMS(Int)= 0.00469697 Iteration 7 RMS(Cart)= 0.00027675 RMS(Int)= 0.00479045 Iteration 8 RMS(Cart)= 0.00016768 RMS(Int)= 0.00484773 Iteration 9 RMS(Cart)= 0.00010158 RMS(Int)= 0.00488265 Iteration 10 RMS(Cart)= 0.00006154 RMS(Int)= 0.00490389 Iteration 11 RMS(Cart)= 0.00003728 RMS(Int)= 0.00491679 Iteration 12 RMS(Cart)= 0.00002258 RMS(Int)= 0.00492461 Iteration 13 RMS(Cart)= 0.00001368 RMS(Int)= 0.00492935 Iteration 14 RMS(Cart)= 0.00000829 RMS(Int)= 0.00493223 Iteration 15 RMS(Cart)= 0.00000502 RMS(Int)= 0.00493397 Iteration 16 RMS(Cart)= 0.00000304 RMS(Int)= 0.00493502 Iteration 17 RMS(Cart)= 0.00000184 RMS(Int)= 0.00493566 Iteration 18 RMS(Cart)= 0.00000112 RMS(Int)= 0.00493605 Iteration 19 RMS(Cart)= 0.00000068 RMS(Int)= 0.00493628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047745 0.019275 -0.154208 2 6 0 0.351885 0.781762 0.905596 3 6 0 1.421512 0.554623 1.967471 4 1 0 2.396996 0.872064 1.558062 5 6 0 1.501372 -0.888550 2.513856 6 1 0 1.778830 -1.618376 1.747789 7 1 0 2.242277 -0.961080 3.318432 8 1 0 0.532648 -1.201016 2.921071 9 14 0 1.192796 1.806280 3.408161 10 6 0 -0.415468 1.451322 4.343539 11 1 0 -0.586668 2.182001 5.142893 12 1 0 -1.273879 1.502245 3.663247 13 1 0 -0.417469 0.453617 4.797194 14 6 0 1.144210 3.570916 2.714360 15 1 0 1.028051 4.300089 3.524922 16 1 0 2.069134 3.818620 2.179948 17 1 0 0.311431 3.714700 2.016146 18 6 0 2.673015 1.657045 4.583249 19 6 0 3.983258 1.875687 4.114407 20 6 0 5.088659 1.778539 4.959898 21 6 0 4.909875 1.458886 6.307597 22 6 0 3.622926 1.237989 6.798604 23 6 0 2.522033 1.335817 5.944245 24 1 0 1.529071 1.158396 6.350800 25 1 0 3.475020 0.988537 7.846531 26 1 0 5.768676 1.382818 6.969729 27 1 0 6.088267 1.952565 4.569103 28 1 0 4.149793 2.127490 3.068194 29 6 0 0.790004 -1.174365 -0.693379 30 1 0 0.289377 -2.118281 -0.434565 31 1 0 0.829927 -1.131576 -1.789023 32 1 0 1.818189 -1.229105 -0.325739 33 1 0 -0.821303 0.318874 -0.741968 34 1 0 -0.327607 1.618837 1.075301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340549 0.000000 3 C 2.583670 1.524229 0.000000 4 H 3.029537 2.148569 1.104515 0.000000 5 C 3.171079 2.588004 1.545206 2.194412 0.000000 6 H 3.048958 2.916526 2.213111 2.573017 1.093841 7 H 4.223303 3.526026 2.190002 2.546224 1.096149 8 H 3.343887 2.833059 2.186710 3.103425 1.096305 9 Si 4.146685 2.831890 1.922120 2.397024 2.856065 10 C 4.742894 3.585609 3.134368 4.000546 3.535111 11 H 5.756660 4.560289 4.094441 4.844502 4.549728 12 H 4.303353 3.281287 3.322466 4.278347 3.839143 13 H 4.992139 3.980467 3.376298 4.311414 3.270626 14 C 4.695218 3.417424 3.119738 3.192225 4.478236 15 H 5.729081 4.438096 4.075412 4.182572 5.307378 16 H 4.895847 3.714219 3.334402 3.029262 4.753030 17 H 4.293731 3.136412 3.349736 3.555278 4.780542 18 C 5.658430 4.436091 3.102240 3.137537 3.483560 19 C 6.095539 4.967898 3.594035 3.171495 4.045062 20 C 7.393233 6.314108 4.888820 4.431617 5.095597 21 C 8.213873 7.100379 5.641193 5.405275 5.614340 22 C 7.912570 6.755397 5.352855 5.394449 5.232802 23 C 6.711669 5.514028 4.199541 4.412403 4.213920 24 H 6.768090 5.583714 4.426024 4.879100 4.348896 25 H 8.757711 7.614020 6.242477 6.381265 5.988001 26 H 9.237899 8.153319 6.678797 6.396502 6.574481 27 H 7.907919 6.906384 5.522801 4.884601 5.773697 28 H 5.626299 4.572956 3.336019 2.632279 4.051903 29 C 1.505467 2.564196 3.235479 3.440826 3.297588 30 H 2.169363 3.195339 3.767748 4.165907 3.416775 31 H 2.146832 3.339216 4.159866 4.203958 4.361728 32 H 2.173096 2.776657 2.932209 2.880736 2.877438 33 H 1.091085 2.074874 3.525174 3.994197 4.177688 34 H 2.052115 1.091422 2.233368 2.866040 3.420759 6 7 8 9 10 6 H 0.000000 7 H 1.764579 0.000000 8 H 1.761746 1.771523 0.000000 9 Si 3.850784 2.961037 3.117191 0.000000 10 C 4.579945 3.732845 3.155508 1.894053 0.000000 11 H 5.618289 4.605490 4.199305 2.513354 1.096434 12 H 4.767209 4.306997 3.334964 2.498398 1.096476 13 H 4.291358 3.355943 2.675887 2.520330 1.096003 14 C 5.316555 4.702089 4.815399 1.896751 3.095076 15 H 6.224958 5.403414 5.556277 2.501971 3.296871 16 H 5.461865 4.916468 5.301584 2.515152 4.056904 17 H 5.537776 5.223699 5.003207 2.521225 3.326863 18 C 4.423549 2.939367 3.938594 1.895825 3.104595 19 C 4.761182 3.422256 4.774606 2.879285 4.425085 20 C 5.728145 4.278062 5.813071 4.193615 5.548187 21 C 6.329679 4.680537 6.140338 4.726953 5.675989 22 C 6.088533 4.342084 5.525742 4.209939 4.730907 23 C 5.185542 3.499842 4.419588 2.901711 3.347314 24 H 5.381501 3.767771 4.280505 3.031824 2.810006 25 H 6.845999 5.081765 6.140997 5.057309 5.255570 26 H 7.224589 5.591182 7.105196 5.814014 6.719018 27 H 6.267590 4.984490 6.597422 5.033371 6.526920 28 H 4.625630 3.638750 4.917757 2.993758 4.788039 29 C 2.670997 4.271910 3.623698 5.086169 5.806714 30 H 2.689060 4.386105 3.487240 5.566407 6.005759 31 H 3.694108 5.301877 4.719977 5.981087 6.769836 32 H 2.110119 3.678542 3.492159 4.852493 5.828899 33 H 4.088094 5.245060 4.190596 4.846911 5.225851 34 H 3.920314 4.276904 3.478286 2.790877 3.273707 11 12 13 14 15 11 H 0.000000 12 H 1.767393 0.000000 13 H 1.770719 1.766040 0.000000 14 C 3.289801 3.320684 4.061353 0.000000 15 H 3.116320 3.625735 4.301576 1.096447 0.000000 16 H 4.302424 4.329146 4.935222 1.096558 1.767660 17 H 3.596150 3.181369 4.347434 1.096219 1.769924 18 C 3.348777 4.055656 3.323417 3.081054 3.288106 19 C 4.694234 5.289660 4.674920 3.590840 3.867618 20 C 5.692592 6.499195 5.665628 4.879932 4.990582 21 C 5.664928 6.725569 5.627830 5.617139 5.557362 22 C 4.620954 5.820567 4.576644 5.316731 5.179462 23 C 3.319972 4.431659 3.276381 4.162478 4.107556 24 H 2.642566 3.898423 2.588324 4.380875 4.255213 25 H 5.023079 6.349473 4.973536 6.200043 5.969115 26 H 6.660812 7.781046 6.622062 6.654444 6.546044 27 H 6.703479 7.431323 6.680080 5.522937 5.675118 28 H 5.171210 5.491925 5.162478 3.352940 3.830673 29 C 6.871861 5.513986 5.852752 5.852849 6.915228 30 H 7.097035 5.687182 5.872443 6.558463 7.577510 31 H 7.812681 6.410169 6.888185 6.518640 7.601332 32 H 6.879310 5.738743 5.837308 5.721596 6.784092 33 H 6.177206 4.583788 5.555498 5.136655 6.121808 34 H 4.114556 2.757987 3.901064 2.943361 3.876541 16 17 18 19 20 16 H 0.000000 17 H 1.768375 0.000000 18 C 3.288303 4.049820 0.000000 19 C 3.343799 4.611614 1.408672 0.000000 20 C 4.583403 5.936017 2.447848 1.395064 0.000000 21 C 5.538559 6.682135 2.831287 2.417111 1.396580 22 C 5.514155 6.322341 2.446576 2.782339 2.412759 23 C 4.532037 5.096647 1.406518 2.403112 2.784333 24 H 4.976391 5.177505 2.163676 3.396910 3.871673 25 H 6.488146 7.171725 3.426240 3.869637 3.400086 26 H 6.523936 7.730277 3.918367 3.403454 2.158342 27 H 5.034248 6.557023 3.428043 2.154929 1.087300 28 H 2.824543 4.284748 2.167392 1.088899 2.140509 29 C 5.901024 5.610125 6.277374 6.527977 7.691399 30 H 6.726813 6.326937 6.716642 7.091521 8.204787 31 H 6.464736 6.183408 7.195779 7.337412 8.494322 32 H 5.641008 5.674147 5.758365 5.834566 6.905060 33 H 5.398189 4.519061 6.508372 7.006558 8.340836 34 H 3.435645 2.384575 4.616372 5.280690 6.667198 21 22 23 24 25 21 C 0.000000 22 C 1.395034 0.000000 23 C 2.418462 1.396948 0.000000 24 H 3.394406 2.142684 1.087538 0.000000 25 H 2.156004 1.087315 2.155801 2.460240 0.000000 26 H 1.087081 2.157429 3.405072 4.290418 2.486985 27 H 2.157473 3.399882 3.871617 4.958973 4.301156 28 H 3.393890 3.871015 3.398238 4.310781 4.958330 29 C 8.539380 8.365088 7.304723 7.457107 9.209642 30 H 8.921988 8.642674 7.589780 7.636402 9.400914 31 H 9.429302 9.336114 8.291845 8.484663 10.214465 32 H 7.796472 7.752412 6.810795 7.096473 8.628385 33 H 9.156549 8.800918 7.544369 7.519070 9.626482 34 H 7.404979 6.964765 5.648642 5.611608 7.791457 26 27 28 29 30 26 H 0.000000 27 H 2.487922 0.000000 28 H 4.289207 2.457846 0.000000 29 C 9.489446 8.095863 6.028255 0.000000 30 H 9.854135 8.673846 6.722998 1.099359 0.000000 31 H 10.364804 8.808396 6.725740 1.097206 1.760778 32 H 8.697836 7.232985 5.312428 1.093307 1.771931 33 H 10.199513 8.866712 6.519220 2.197369 2.695892 34 H 8.483198 7.313102 4.927216 3.489879 4.077550 31 32 33 34 31 H 0.000000 32 H 1.768438 0.000000 33 H 2.434479 3.088106 0.000000 34 H 4.136304 3.831204 2.288254 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0600259 0.3216148 0.2968648 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2757769012 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007973 0.001517 -0.003602 Rot= 1.000000 -0.000035 0.000329 0.000012 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. EnCoef did 10 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.931861956 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 0.002727003 0.002043567 -0.002431744 2 6 -0.005420574 -0.006632619 0.004016524 3 6 -0.000395120 0.009276114 0.001478828 4 1 0.001351125 -0.006486018 -0.001926587 5 6 0.001382876 0.000760139 -0.001363079 6 1 0.000089574 -0.000138207 0.000320715 7 1 -0.000008628 0.000059533 -0.000032315 8 1 -0.000031820 0.000388948 -0.000152481 9 14 -0.000904850 -0.000491842 0.001088441 10 6 0.000003695 0.000253783 0.000194229 11 1 -0.000091067 -0.000024283 0.000052046 12 1 0.000018714 0.000001210 -0.000019466 13 1 0.000027924 0.000000772 -0.000011670 14 6 0.000067071 -0.000060608 -0.000144920 15 1 0.000041266 -0.000064493 0.000017964 16 1 0.000011168 0.000066501 -0.000019507 17 1 0.000064720 0.000060716 0.000067754 18 6 0.000016826 0.000046553 -0.000020042 19 6 -0.000002313 -0.000017082 0.000042782 20 6 0.000017488 -0.000004414 -0.000005663 21 6 -0.000001425 0.000004019 -0.000006581 22 6 -0.000008166 -0.000003093 -0.000008069 23 6 -0.000001148 -0.000011226 0.000018344 24 1 0.000005100 0.000011100 -0.000007552 25 1 -0.000004865 0.000005058 0.000000872 26 1 -0.000003734 0.000001830 0.000001819 27 1 -0.000001370 -0.000006040 0.000005132 28 1 0.000037086 0.000015005 0.000002202 29 6 0.000192293 0.000089549 -0.000296321 30 1 -0.000025231 0.000040901 0.000016328 31 1 0.000008195 -0.000034685 -0.000005896 32 1 -0.000163313 0.000039226 -0.000182257 33 1 0.000030733 0.000009456 -0.000071576 34 1 0.000970767 0.000800629 -0.000618254 ------------------------------------------------------------------- Cartesian Forces: Max 0.009276114 RMS 0.001572676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004507378 RMS 0.000612271 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 --- 0.00080 0.00099 0.00148 0.00184 0.00241 Eigenvalues --- 0.00338 0.01008 0.01447 0.01940 0.01981 Eigenvalues --- 0.02071 0.02125 0.02141 0.02145 0.02156 Eigenvalues --- 0.02245 0.02486 0.02872 0.03052 0.03216 Eigenvalues --- 0.03294 0.03961 0.04280 0.04774 0.05155 Eigenvalues --- 0.05257 0.05282 0.05507 0.05560 0.05673 Eigenvalues --- 0.06950 0.07187 0.08534 0.09260 0.12769 Eigenvalues --- 0.13233 0.13836 0.14505 0.15198 0.15429 Eigenvalues --- 0.15869 0.15902 0.15992 0.16001 0.16003 Eigenvalues --- 0.16006 0.16011 0.16017 0.16042 0.16257 Eigenvalues --- 0.16281 0.16344 0.16512 0.17169 0.17431 Eigenvalues --- 0.18612 0.19671 0.19776 0.20031 0.20480 Eigenvalues --- 0.21551 0.22009 0.22031 0.23467 0.25229 Eigenvalues --- 0.28713 0.32271 0.33259 0.33747 0.33819 Eigenvalues --- 0.33886 0.34062 0.34079 0.34090 0.34097 Eigenvalues --- 0.34115 0.34206 0.34328 0.34479 0.34621 Eigenvalues --- 0.34744 0.34772 0.34991 0.35086 0.35125 Eigenvalues --- 0.35128 0.35153 0.35442 0.41345 0.41407 Eigenvalues --- 0.44667 0.45537 0.46271 0.46337 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 RFO step: Lambda=-4.54027336D-04 EMin= 8.02197420D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03982535 RMS(Int)= 0.00070041 Iteration 2 RMS(Cart)= 0.00102190 RMS(Int)= 0.00007351 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007350 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53327 0.00047 0.00000 0.00051 0.00051 2.53378 R2 2.84492 0.00006 0.00000 0.00124 0.00124 2.84616 R3 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R4 2.88037 0.00035 0.00000 -0.00091 -0.00091 2.87946 R5 2.06249 -0.00008 0.00000 -0.00013 -0.00013 2.06236 R6 2.08723 0.00004 0.00000 0.00031 0.00031 2.08754 R7 2.92002 -0.00136 0.00000 0.00021 0.00021 2.92023 R8 3.63228 0.00087 0.00000 0.00266 0.00266 3.63494 R9 2.06706 -0.00011 0.00000 -0.00080 -0.00080 2.06626 R10 2.07142 -0.00003 0.00000 -0.00010 -0.00010 2.07132 R11 2.07172 -0.00014 0.00000 0.00000 0.00000 2.07171 R12 3.57924 0.00011 0.00000 -0.00096 -0.00096 3.57828 R13 3.58434 0.00002 0.00000 0.00050 0.00050 3.58484 R14 3.58259 0.00006 0.00000 0.00004 0.00004 3.58263 R15 2.07196 0.00003 0.00000 -0.00007 -0.00007 2.07189 R16 2.07204 -0.00001 0.00000 -0.00004 -0.00004 2.07200 R17 2.07115 0.00000 0.00000 -0.00004 -0.00004 2.07111 R18 2.07199 -0.00003 0.00000 0.00003 0.00003 2.07201 R19 2.07219 0.00003 0.00000 0.00002 0.00002 2.07222 R20 2.07155 -0.00008 0.00000 -0.00010 -0.00010 2.07146 R21 2.66200 0.00004 0.00000 -0.00002 -0.00002 2.66198 R22 2.65793 0.00001 0.00000 0.00000 0.00000 2.65793 R23 2.63629 0.00000 0.00000 -0.00001 -0.00001 2.63628 R24 2.05772 0.00001 0.00000 -0.00001 -0.00001 2.05771 R25 2.63915 -0.00002 0.00000 0.00000 0.00000 2.63915 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63623 0.00000 0.00000 -0.00002 -0.00002 2.63621 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63985 0.00000 0.00000 0.00002 0.00002 2.63987 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05515 -0.00001 0.00000 -0.00004 -0.00004 2.05511 R32 2.07749 -0.00002 0.00000 -0.00006 -0.00006 2.07742 R33 2.07342 0.00001 0.00000 -0.00047 -0.00047 2.07294 R34 2.06605 -0.00022 0.00000 -0.00057 -0.00057 2.06548 A1 2.24241 0.00065 0.00000 0.00914 0.00914 2.25155 A2 2.03801 -0.00028 0.00000 -0.00542 -0.00542 2.03259 A3 2.00148 -0.00038 0.00000 -0.00365 -0.00365 1.99783 A4 2.24620 0.00118 0.00000 0.01410 0.01365 2.25986 A5 2.00194 -0.00022 0.00000 -0.00166 -0.00211 1.99984 A6 2.02958 -0.00074 0.00000 -0.00706 -0.00751 2.02207 A7 1.89517 0.00025 0.00000 0.00140 0.00095 1.89612 A8 2.00621 -0.00021 0.00000 -0.00006 -0.00008 2.00613 A9 1.91945 0.00091 0.00000 0.00893 0.00886 1.92830 A10 1.93248 -0.00233 0.00000 -0.03055 -0.03050 1.90198 A11 1.76783 0.00231 0.00000 0.03250 0.03240 1.80023 A12 1.92762 -0.00061 0.00000 -0.00830 -0.00823 1.91940 A13 1.96993 0.00059 0.00000 0.00364 0.00364 1.97358 A14 1.93508 -0.00010 0.00000 -0.00138 -0.00138 1.93369 A15 1.93037 -0.00063 0.00000 -0.00061 -0.00061 1.92976 A16 1.87387 -0.00019 0.00000 -0.00261 -0.00261 1.87127 A17 1.86932 0.00008 0.00000 0.00079 0.00079 1.87010 A18 1.88153 0.00026 0.00000 0.00005 0.00005 1.88158 A19 1.92747 0.00024 0.00000 -0.00163 -0.00163 1.92584 A20 1.91209 -0.00008 0.00000 0.00373 0.00373 1.91582 A21 1.89697 -0.00008 0.00000 -0.00178 -0.00178 1.89519 A22 1.91054 -0.00002 0.00000 0.00068 0.00068 1.91122 A23 1.91996 -0.00006 0.00000 0.00171 0.00171 1.92167 A24 1.89648 0.00000 0.00000 -0.00273 -0.00272 1.89376 A25 1.94737 0.00017 0.00000 0.00161 0.00161 1.94898 A26 1.92799 -0.00005 0.00000 -0.00206 -0.00206 1.92593 A27 1.95688 -0.00008 0.00000 -0.00065 -0.00065 1.95622 A28 1.87458 -0.00004 0.00000 0.00094 0.00094 1.87552 A29 1.88031 -0.00004 0.00000 0.00027 0.00027 1.88058 A30 1.87303 0.00003 0.00000 -0.00004 -0.00005 1.87299 A31 1.92945 -0.00014 0.00000 -0.00225 -0.00225 1.92721 A32 1.94638 0.00009 0.00000 0.00015 0.00015 1.94653 A33 1.95462 0.00010 0.00000 0.00302 0.00302 1.95763 A34 1.87488 -0.00001 0.00000 -0.00026 -0.00026 1.87462 A35 1.87879 0.00000 0.00000 -0.00101 -0.00100 1.87779 A36 1.87626 -0.00006 0.00000 0.00025 0.00024 1.87651 A37 2.10332 0.00006 0.00000 -0.00016 -0.00016 2.10316 A38 2.13404 -0.00003 0.00000 0.00012 0.00012 2.13416 A39 2.04580 -0.00003 0.00000 0.00003 0.00003 2.04584 A40 2.12290 0.00002 0.00000 0.00000 0.00000 2.12290 A41 2.09200 0.00003 0.00000 0.00003 0.00003 2.09203 A42 2.06829 -0.00005 0.00000 -0.00003 -0.00003 2.06826 A43 2.09364 -0.00001 0.00000 -0.00002 -0.00002 2.09362 A44 2.09380 0.00000 0.00000 0.00001 0.00001 2.09381 A45 2.09574 0.00000 0.00000 0.00002 0.00002 2.09575 A46 2.08747 0.00000 0.00000 0.00002 0.00002 2.08749 A47 2.09746 0.00000 0.00000 -0.00001 -0.00001 2.09745 A48 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09825 A49 2.09516 0.00001 0.00000 0.00001 0.00001 2.09517 A50 2.09559 -0.00001 0.00000 -0.00003 -0.00003 2.09556 A51 2.09243 0.00000 0.00000 0.00003 0.00003 2.09246 A52 2.12139 0.00001 0.00000 -0.00004 -0.00004 2.12135 A53 2.09093 -0.00001 0.00000 -0.00004 -0.00004 2.09090 A54 2.07086 0.00000 0.00000 0.00008 0.00008 2.07094 A55 1.95188 -0.00007 0.00000 0.00138 0.00138 1.95326 A56 1.92266 0.00002 0.00000 -0.00180 -0.00180 1.92087 A57 1.96378 0.00007 0.00000 0.00163 0.00163 1.96540 A58 1.85995 0.00000 0.00000 0.00046 0.00046 1.86041 A59 1.88189 0.00005 0.00000 -0.00066 -0.00067 1.88123 A60 1.87918 -0.00007 0.00000 -0.00113 -0.00113 1.87805 D1 -0.15441 0.00087 0.00000 0.02596 0.02602 -0.12839 D2 3.10464 -0.00144 0.00000 -0.03115 -0.03121 3.07344 D3 3.04488 0.00103 0.00000 0.02449 0.02455 3.06943 D4 0.02075 -0.00128 0.00000 -0.03261 -0.03267 -0.01192 D5 1.81278 0.00007 0.00000 -0.04122 -0.04122 1.77156 D6 -2.40541 0.00004 0.00000 -0.04095 -0.04095 -2.44635 D7 -0.30846 0.00001 0.00000 -0.04254 -0.04254 -0.35100 D8 -1.38550 -0.00009 0.00000 -0.03984 -0.03984 -1.42534 D9 0.67950 -0.00012 0.00000 -0.03957 -0.03957 0.63993 D10 2.77645 -0.00015 0.00000 -0.04116 -0.04116 2.73528 D11 1.39626 -0.00451 0.00000 0.00000 0.00001 1.39627 D12 -0.77880 -0.00147 0.00000 0.03933 0.03936 -0.73944 D13 -2.96710 -0.00123 0.00000 0.04317 0.04318 -2.92392 D14 -1.86436 -0.00213 0.00000 0.05820 0.05816 -1.80619 D15 2.24377 0.00091 0.00000 0.09753 0.09751 2.34128 D16 0.05547 0.00115 0.00000 0.10137 0.10133 0.15680 D17 1.10611 -0.00074 0.00000 0.01504 0.01508 1.12119 D18 -3.07402 -0.00064 0.00000 0.01322 0.01326 -3.06076 D19 -0.98778 -0.00080 0.00000 0.01199 0.01203 -0.97575 D20 -1.04923 0.00097 0.00000 0.03790 0.03788 -1.01136 D21 1.05383 0.00107 0.00000 0.03607 0.03605 1.08988 D22 3.14007 0.00092 0.00000 0.03484 0.03482 -3.10829 D23 -2.99303 -0.00018 0.00000 0.02017 0.02015 -2.97287 D24 -0.88996 -0.00009 0.00000 0.01835 0.01833 -0.87164 D25 1.19627 -0.00024 0.00000 0.01712 0.01710 1.21338 D26 1.17053 -0.00063 0.00000 -0.00359 -0.00370 1.16683 D27 -0.93515 -0.00070 0.00000 -0.00581 -0.00591 -0.94107 D28 -3.00499 -0.00060 0.00000 -0.00362 -0.00373 -3.00872 D29 -3.11021 0.00114 0.00000 0.01745 0.01759 -3.09262 D30 1.06729 0.00107 0.00000 0.01524 0.01538 1.08267 D31 -1.00255 0.00117 0.00000 0.01742 0.01756 -0.98499 D32 -1.06198 -0.00058 0.00000 -0.00403 -0.00407 -1.06605 D33 3.11553 -0.00065 0.00000 -0.00624 -0.00628 3.10925 D34 1.04569 -0.00055 0.00000 -0.00406 -0.00409 1.04159 D35 -3.09826 -0.00001 0.00000 0.00328 0.00329 -3.09498 D36 -1.01431 0.00002 0.00000 0.00414 0.00414 -1.01017 D37 1.07392 -0.00003 0.00000 0.00226 0.00226 1.07618 D38 -0.99165 0.00003 0.00000 0.00732 0.00732 -0.98433 D39 1.09230 0.00006 0.00000 0.00818 0.00818 1.10048 D40 -3.10265 0.00001 0.00000 0.00629 0.00629 -3.09636 D41 1.09104 -0.00003 0.00000 0.00544 0.00544 1.09648 D42 -3.10819 0.00000 0.00000 0.00629 0.00629 -3.10190 D43 -1.01996 -0.00004 0.00000 0.00441 0.00441 -1.01555 D44 -3.12786 0.00015 0.00000 0.01310 0.01310 -3.11476 D45 -1.04322 0.00011 0.00000 0.01138 0.01139 -1.03183 D46 1.06030 0.00017 0.00000 0.01390 0.01391 1.07420 D47 1.03939 -0.00009 0.00000 0.01234 0.01233 1.05172 D48 3.12403 -0.00013 0.00000 0.01062 0.01061 3.13465 D49 -1.05564 -0.00007 0.00000 0.01314 0.01314 -1.04250 D50 -1.05773 0.00000 0.00000 0.01150 0.01150 -1.04622 D51 1.02692 -0.00004 0.00000 0.00979 0.00978 1.03671 D52 3.13044 0.00002 0.00000 0.01230 0.01231 -3.14044 D53 1.02771 -0.00011 0.00000 -0.00523 -0.00523 1.02248 D54 -2.12021 -0.00011 0.00000 -0.00603 -0.00602 -2.12623 D55 3.13999 0.00010 0.00000 -0.00730 -0.00730 3.13269 D56 -0.00793 0.00010 0.00000 -0.00810 -0.00810 -0.01602 D57 -1.05194 0.00003 0.00000 -0.00713 -0.00713 -1.05907 D58 2.08333 0.00004 0.00000 -0.00792 -0.00792 2.07541 D59 3.13599 0.00000 0.00000 -0.00091 -0.00091 3.13508 D60 -0.00546 0.00001 0.00000 -0.00090 -0.00090 -0.00636 D61 0.00042 0.00000 0.00000 -0.00015 -0.00015 0.00026 D62 -3.14104 0.00001 0.00000 -0.00014 -0.00014 -3.14118 D63 -3.13448 -0.00001 0.00000 0.00093 0.00093 -3.13355 D64 0.00625 0.00000 0.00000 0.00085 0.00085 0.00710 D65 0.00099 0.00000 0.00000 0.00016 0.00016 0.00115 D66 -3.14147 0.00000 0.00000 0.00008 0.00008 -3.14140 D67 -0.00118 0.00000 0.00000 0.00011 0.00011 -0.00108 D68 3.14129 0.00000 0.00000 -0.00003 -0.00003 3.14126 D69 3.14027 -0.00001 0.00000 0.00010 0.00010 3.14037 D70 -0.00044 0.00000 0.00000 -0.00004 -0.00004 -0.00048 D71 0.00055 0.00000 0.00000 -0.00006 -0.00006 0.00049 D72 -3.14098 0.00000 0.00000 -0.00006 -0.00006 -3.14104 D73 3.14126 0.00000 0.00000 0.00008 0.00008 3.14134 D74 -0.00027 0.00000 0.00000 0.00008 0.00008 -0.00019 D75 0.00082 0.00000 0.00000 0.00007 0.00007 0.00089 D76 3.14145 0.00000 0.00000 0.00009 0.00009 3.14154 D77 -3.14083 0.00000 0.00000 0.00007 0.00007 -3.14076 D78 -0.00021 0.00000 0.00000 0.00009 0.00009 -0.00012 D79 -0.00162 0.00000 0.00000 -0.00012 -0.00012 -0.00174 D80 3.14083 0.00000 0.00000 -0.00004 -0.00004 3.14079 D81 3.14094 0.00000 0.00000 -0.00014 -0.00014 3.14080 D82 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.161158 0.001800 NO RMS Displacement 0.039691 0.001200 NO Predicted change in Energy=-2.386727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050369 0.020311 -0.161169 2 6 0 0.377343 0.793011 0.884689 3 6 0 1.441175 0.576736 1.953933 4 1 0 2.422734 0.868437 1.539490 5 6 0 1.534329 -0.866638 2.497994 6 1 0 1.840732 -1.591772 1.739140 7 1 0 2.260337 -0.927682 3.316903 8 1 0 0.563071 -1.195470 2.885819 9 14 0 1.195440 1.812257 3.407573 10 6 0 -0.414510 1.432533 4.329194 11 1 0 -0.600042 2.153662 5.133951 12 1 0 -1.267525 1.479878 3.641922 13 1 0 -0.408615 0.430547 4.773229 14 6 0 1.139128 3.586637 2.738938 15 1 0 1.026625 4.302240 3.562032 16 1 0 2.060873 3.844432 2.203781 17 1 0 0.302207 3.741933 2.048263 18 6 0 2.672513 1.660015 4.586265 19 6 0 3.983309 1.886999 4.122995 20 6 0 5.086428 1.788940 4.971347 21 6 0 4.904699 1.459794 6.316362 22 6 0 3.617143 1.230453 6.801845 23 6 0 2.518536 1.329260 5.944640 24 1 0 1.525029 1.145127 6.346802 25 1 0 3.467001 0.973670 7.847681 26 1 0 5.761716 1.382923 6.980704 27 1 0 6.086539 1.969514 4.584848 28 1 0 4.152128 2.146196 3.078964 29 6 0 0.736011 -1.217961 -0.675930 30 1 0 0.212519 -2.134539 -0.368753 31 1 0 0.744646 -1.214780 -1.772846 32 1 0 1.772341 -1.295953 -0.337416 33 1 0 -0.800754 0.347747 -0.760258 34 1 0 -0.248893 1.678192 1.008528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340819 0.000000 3 C 2.591836 1.523745 0.000000 4 H 3.039683 2.148972 1.104677 0.000000 5 C 3.171745 2.587626 1.545319 2.172206 0.000000 6 H 3.068450 2.925540 2.215448 2.535983 1.093417 7 H 4.228432 3.524503 2.189061 2.532117 1.096095 8 H 3.320411 2.827203 2.186365 3.087177 1.096304 9 Si 4.154297 2.841319 1.923530 2.426270 2.849326 10 C 4.730100 3.591746 3.133340 4.018782 3.526678 11 H 5.745652 4.567590 4.094603 4.869202 4.541588 12 H 4.281434 3.283247 3.316930 4.290931 3.829503 13 H 4.972650 3.983699 3.375133 4.320342 3.261045 14 C 4.723844 3.438445 3.125215 3.236501 4.477265 15 H 5.757623 4.461437 4.078874 4.222653 5.301626 16 H 4.925345 3.726318 3.335309 3.070631 4.749525 17 H 4.335376 3.171071 3.365207 3.607280 4.791588 18 C 5.665898 4.440852 3.101428 3.157820 3.469915 19 C 6.107914 4.968544 3.589438 3.185493 4.027487 20 C 7.404908 6.314122 4.884884 4.440747 5.078088 21 C 8.221621 7.102438 5.639731 5.415567 5.599251 22 C 7.916432 6.760207 5.353917 5.408332 5.221019 23 C 6.714619 5.520451 4.201516 4.430224 4.203570 24 H 6.767091 5.592482 4.430281 4.898233 4.342880 25 H 8.759221 7.619835 6.244821 6.394908 5.978386 26 H 9.245678 8.154807 6.677233 6.404711 6.559422 27 H 7.922084 6.904365 5.517331 4.889790 5.755113 28 H 5.642897 4.571101 3.328388 2.644514 4.033307 29 C 1.506121 2.570638 3.261039 3.479392 3.291585 30 H 2.170890 3.188861 3.775643 4.188592 3.401910 31 H 2.145920 3.350914 4.193276 4.257621 4.357164 32 H 2.174581 2.793444 2.977737 2.937749 2.877587 33 H 1.091115 2.071720 3.527821 3.993849 4.188502 34 H 2.050931 1.091354 2.227852 2.841692 3.445947 6 7 8 9 10 6 H 0.000000 7 H 1.762504 0.000000 8 H 1.761916 1.771512 0.000000 9 Si 3.845449 2.941002 3.117457 0.000000 10 C 4.576125 3.708120 3.153632 1.893546 0.000000 11 H 5.613412 4.580187 4.198049 2.514099 1.096395 12 H 4.766222 4.283432 3.328702 2.496315 1.096457 13 H 4.284277 3.330012 2.674027 2.519351 1.095982 14 C 5.320504 4.687242 4.818918 1.897016 3.095621 15 H 6.222948 5.379053 5.558503 2.500474 3.301610 16 H 5.460463 4.904273 5.301811 2.515517 4.057359 17 H 5.559768 5.220060 5.014728 2.523736 3.324103 18 C 4.401374 2.911588 3.936376 1.895847 3.106050 19 C 4.730248 3.397182 4.767625 2.879171 4.426045 20 C 5.693059 4.254881 5.806625 4.193533 5.549749 21 C 6.296897 4.657193 6.137490 4.726932 5.678342 22 C 6.062308 4.317788 5.526999 4.210014 4.733822 23 C 5.165082 3.473536 4.422046 2.901823 3.350088 24 H 5.368503 3.743995 4.287442 3.031956 2.813389 25 H 6.822061 5.059558 6.144758 5.057447 5.258939 26 H 7.190057 5.569739 7.102261 5.813989 6.721513 27 H 6.229581 4.963995 6.588818 5.033245 6.528196 28 H 4.594571 3.617211 4.907685 2.993577 4.788171 29 C 2.681922 4.283753 3.566016 5.105712 5.779280 30 H 2.718251 4.385672 3.405434 5.550133 5.931937 31 H 3.698320 5.318392 4.662243 6.016885 6.751800 32 H 2.098635 3.705106 3.444078 4.900890 5.831312 33 H 4.121428 5.255496 4.187531 4.847721 5.218091 34 H 3.948796 4.291318 3.527243 2.803478 3.333857 11 12 13 14 15 11 H 0.000000 12 H 1.767956 0.000000 13 H 1.770844 1.765978 0.000000 14 C 3.288497 3.323521 4.061373 0.000000 15 H 3.119834 3.638026 4.303129 1.096461 0.000000 16 H 4.304075 4.328695 4.935083 1.096570 1.767513 17 H 3.585823 3.181305 4.346951 1.096169 1.769244 18 C 3.354588 4.055630 3.322634 3.078272 3.277095 19 C 4.701090 5.288519 4.672585 3.590787 3.858762 20 C 5.700474 6.498893 5.663919 4.878170 4.978438 21 C 5.672893 6.726766 5.627780 5.612571 5.541235 22 C 4.628049 5.822998 4.578412 5.310308 5.161690 23 C 3.326016 4.433898 3.278429 4.156326 4.091605 24 H 2.646522 3.902152 2.593402 4.373394 4.239188 25 H 5.029667 6.352983 4.976709 6.192402 5.949924 26 H 6.669071 7.782487 6.622156 6.649606 6.529228 27 H 6.711616 7.430417 6.677644 5.522621 5.664846 28 H 5.177466 5.489403 5.158911 3.356883 3.827617 29 C 6.848911 5.471410 5.806985 5.908298 6.965443 30 H 7.023438 5.598219 5.779745 6.576337 7.585905 31 H 7.801181 6.374145 6.847497 6.600411 7.679710 32 H 6.889405 5.725482 5.818596 5.805566 6.863057 33 H 6.167926 4.569331 5.547983 5.147614 6.136735 34 H 4.167552 2.830495 3.969270 2.926275 3.877236 16 17 18 19 20 16 H 0.000000 17 H 1.768502 0.000000 18 C 3.289682 4.048974 0.000000 19 C 3.348236 4.614738 1.408662 0.000000 20 C 4.586769 5.936950 2.447835 1.395058 0.000000 21 C 5.539599 6.678904 2.831250 2.417089 1.396578 22 C 5.513352 6.316081 2.446557 2.782331 2.412764 23 C 4.530957 5.090664 1.406517 2.403128 2.784363 24 H 4.973731 5.168765 2.163636 3.396885 3.871684 25 H 6.486299 7.163271 3.426239 3.869629 3.400075 26 H 6.524895 7.726587 3.918328 3.403429 2.158329 27 H 5.038926 6.560048 3.428026 2.154923 1.087294 28 H 2.832543 4.293090 2.167393 1.088891 2.140481 29 C 5.972923 5.675382 6.302656 6.573842 7.736880 30 H 6.766272 6.354757 6.708384 7.111078 8.225895 31 H 6.568229 6.274203 7.240125 7.407490 8.564902 32 H 5.741471 5.764812 5.812976 5.908877 6.977299 33 H 5.403818 4.541455 6.509296 7.007333 8.341897 34 H 3.384707 2.375666 4.618998 5.258806 6.646943 21 22 23 24 25 21 C 0.000000 22 C 1.395024 0.000000 23 C 2.418469 1.396961 0.000000 24 H 3.394423 2.142728 1.087518 0.000000 25 H 2.155975 1.087315 2.155828 2.460344 0.000000 26 H 1.087078 2.157413 3.405074 4.290442 2.486936 27 H 2.157476 3.399882 3.871641 4.958978 4.301135 28 H 3.393856 3.870999 3.398251 4.310749 4.958314 29 C 8.569742 8.379306 7.314210 7.451543 9.214852 30 H 8.923370 8.621607 7.561385 7.587988 9.368159 31 H 9.481280 9.367803 8.317356 8.491574 10.234992 32 H 7.853570 7.794554 6.849290 7.120309 8.661343 33 H 9.157914 8.802408 7.545642 7.520331 9.628194 34 H 7.401372 6.979199 5.669710 5.650498 7.815256 26 27 28 29 30 26 H 0.000000 27 H 2.487916 0.000000 28 H 4.289165 2.457813 0.000000 29 C 9.520838 8.152541 6.089880 0.000000 30 H 9.858025 8.711229 6.762541 1.099325 0.000000 31 H 10.418431 8.893583 6.815215 1.096955 1.760850 32 H 8.754791 7.314660 5.402169 1.093002 1.771229 33 H 10.200986 8.867643 6.519593 2.195495 2.709565 34 H 8.478295 7.280977 4.886176 3.492153 4.080039 31 32 33 34 31 H 0.000000 32 H 1.767259 0.000000 33 H 2.419728 3.082428 0.000000 34 H 4.134301 3.839595 2.281061 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0625334 0.3206425 0.2962148 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9108796886 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004803 0.003380 -0.001894 Rot= 1.000000 -0.000190 0.000202 -0.000291 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) = -796.932099071 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 0.002182822 0.001568060 -0.001914354 2 6 -0.003199841 -0.003219982 0.002603000 3 6 0.000667919 0.004556118 0.000375251 4 1 0.000390431 -0.002965749 -0.001080563 5 6 -0.000063022 0.000077061 -0.000069736 6 1 0.000044231 -0.000021517 -0.000066076 7 1 -0.000010283 -0.000010481 0.000026539 8 1 0.000014341 -0.000028411 -0.000000629 9 14 -0.000017662 0.000050120 -0.000070765 10 6 -0.000014641 -0.000038074 -0.000010421 11 1 0.000008769 0.000016250 -0.000006471 12 1 -0.000017518 0.000019517 0.000014467 13 1 0.000004298 0.000018827 0.000002688 14 6 0.000020010 -0.000008552 -0.000013072 15 1 0.000011861 0.000011602 0.000000558 16 1 0.000000924 -0.000002016 -0.000005073 17 1 -0.000010248 -0.000009942 0.000013650 18 6 -0.000011696 -0.000018200 0.000035054 19 6 0.000002657 0.000023862 -0.000002287 20 6 -0.000001502 -0.000011075 0.000007066 21 6 0.000001571 0.000010376 0.000000430 22 6 -0.000016199 0.000003914 0.000007485 23 6 0.000012124 0.000018681 -0.000002801 24 1 -0.000013087 -0.000005542 0.000001914 25 1 -0.000007011 -0.000001390 -0.000001711 26 1 -0.000003931 -0.000000835 0.000005183 27 1 -0.000000546 -0.000004367 0.000004010 28 1 0.000002972 -0.000014236 -0.000006012 29 6 -0.000015680 -0.000082582 0.000118073 30 1 0.000020566 -0.000015087 0.000001110 31 1 -0.000022581 0.000003844 0.000001748 32 1 -0.000039348 0.000028307 -0.000023843 33 1 0.000030833 0.000007974 -0.000018365 34 1 0.000048468 0.000043524 0.000073949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556118 RMS 0.000827281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441308 RMS 0.000294425 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= -2.37D-04 DEPred=-2.39D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.0132D+00 6.7707D-01 Trust test= 9.93D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00099 0.00148 0.00184 0.00241 Eigenvalues --- 0.00336 0.01019 0.01447 0.01945 0.01984 Eigenvalues --- 0.02071 0.02125 0.02141 0.02145 0.02156 Eigenvalues --- 0.02245 0.02486 0.02874 0.03061 0.03210 Eigenvalues --- 0.03308 0.03959 0.04288 0.04774 0.05134 Eigenvalues --- 0.05250 0.05265 0.05505 0.05565 0.05684 Eigenvalues --- 0.06944 0.07190 0.08540 0.09248 0.12786 Eigenvalues --- 0.13251 0.13838 0.14514 0.15203 0.15425 Eigenvalues --- 0.15880 0.15908 0.15993 0.16001 0.16003 Eigenvalues --- 0.16006 0.16011 0.16019 0.16042 0.16264 Eigenvalues --- 0.16299 0.16365 0.16522 0.17187 0.17438 Eigenvalues --- 0.18595 0.19670 0.19775 0.20033 0.20476 Eigenvalues --- 0.21550 0.22009 0.22031 0.23468 0.25247 Eigenvalues --- 0.28663 0.32271 0.33303 0.33748 0.33827 Eigenvalues --- 0.33886 0.34064 0.34079 0.34090 0.34097 Eigenvalues --- 0.34117 0.34209 0.34334 0.34473 0.34621 Eigenvalues --- 0.34743 0.34774 0.34991 0.35086 0.35125 Eigenvalues --- 0.35128 0.35153 0.35472 0.41345 0.41407 Eigenvalues --- 0.44667 0.45537 0.46271 0.46337 0.59781 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.20945659D-06 EMin= 8.05407721D-04 Quartic linear search produced a step of 0.04825. Iteration 1 RMS(Cart)= 0.00512783 RMS(Int)= 0.00002224 Iteration 2 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53378 0.00003 0.00002 -0.00001 0.00002 2.53380 R2 2.84616 -0.00002 0.00006 0.00005 0.00011 2.84627 R3 2.06191 -0.00001 0.00000 -0.00006 -0.00006 2.06185 R4 2.87946 -0.00011 -0.00004 -0.00002 -0.00007 2.87939 R5 2.06236 0.00002 -0.00001 0.00004 0.00004 2.06239 R6 2.08754 -0.00003 0.00001 -0.00010 -0.00008 2.08745 R7 2.92023 -0.00006 0.00001 -0.00009 -0.00008 2.92015 R8 3.63494 0.00001 0.00013 -0.00041 -0.00028 3.63467 R9 2.06626 0.00007 -0.00004 0.00021 0.00017 2.06643 R10 2.07132 0.00001 0.00000 0.00010 0.00010 2.07142 R11 2.07171 -0.00001 0.00000 -0.00005 -0.00005 2.07167 R12 3.57828 0.00002 -0.00005 0.00005 0.00001 3.57829 R13 3.58484 -0.00001 0.00002 -0.00009 -0.00007 3.58478 R14 3.58263 0.00001 0.00000 0.00012 0.00012 3.58275 R15 2.07189 0.00000 0.00000 0.00006 0.00006 2.07194 R16 2.07200 0.00000 0.00000 0.00000 -0.00001 2.07200 R17 2.07111 -0.00001 0.00000 -0.00006 -0.00006 2.07105 R18 2.07201 0.00001 0.00000 0.00002 0.00002 2.07203 R19 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R20 2.07146 0.00000 0.00000 0.00001 0.00000 2.07146 R21 2.66198 0.00001 0.00000 0.00004 0.00004 2.66202 R22 2.65793 0.00000 0.00000 -0.00004 -0.00004 2.65790 R23 2.63628 0.00001 0.00000 0.00002 0.00002 2.63629 R24 2.05771 0.00000 0.00000 -0.00002 -0.00002 2.05769 R25 2.63915 0.00000 0.00000 -0.00001 -0.00001 2.63914 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 R27 2.63621 0.00001 0.00000 0.00003 0.00003 2.63624 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63987 -0.00001 0.00000 -0.00003 -0.00003 2.63984 R30 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R31 2.05511 0.00001 0.00000 0.00007 0.00006 2.05517 R32 2.07742 0.00000 0.00000 -0.00001 -0.00001 2.07741 R33 2.07294 0.00000 -0.00002 -0.00012 -0.00014 2.07281 R34 2.06548 -0.00005 -0.00003 -0.00007 -0.00010 2.06538 A1 2.25155 -0.00004 0.00044 -0.00024 0.00020 2.25175 A2 2.03259 0.00002 -0.00026 0.00007 -0.00019 2.03240 A3 1.99783 0.00001 -0.00018 0.00030 0.00012 1.99795 A4 2.25986 0.00001 0.00066 0.00001 0.00065 2.26050 A5 1.99984 0.00016 -0.00010 0.00065 0.00053 2.00037 A6 2.02207 -0.00011 -0.00036 -0.00060 -0.00098 2.02109 A7 1.89612 0.00005 0.00005 -0.00114 -0.00112 1.89500 A8 2.00613 -0.00034 0.00000 -0.00064 -0.00064 2.00549 A9 1.92830 0.00029 0.00043 -0.00033 0.00009 1.92840 A10 1.90198 -0.00081 -0.00147 0.00009 -0.00139 1.90059 A11 1.80023 0.00084 0.00156 0.00051 0.00207 1.80230 A12 1.91940 0.00008 -0.00040 0.00160 0.00120 1.92060 A13 1.97358 -0.00006 0.00018 -0.00067 -0.00050 1.97308 A14 1.93369 0.00002 -0.00007 0.00031 0.00024 1.93393 A15 1.92976 0.00005 -0.00003 0.00037 0.00034 1.93010 A16 1.87127 0.00001 -0.00013 -0.00018 -0.00030 1.87096 A17 1.87010 0.00001 0.00004 0.00032 0.00035 1.87046 A18 1.88158 -0.00003 0.00000 -0.00014 -0.00014 1.88144 A19 1.92584 0.00002 -0.00008 0.00046 0.00038 1.92622 A20 1.91582 -0.00001 0.00018 -0.00018 0.00000 1.91583 A21 1.89519 0.00001 -0.00009 0.00012 0.00003 1.89522 A22 1.91122 0.00000 0.00003 -0.00034 -0.00031 1.91091 A23 1.92167 -0.00003 0.00008 -0.00056 -0.00048 1.92119 A24 1.89376 0.00001 -0.00013 0.00050 0.00037 1.89412 A25 1.94898 -0.00003 0.00008 -0.00072 -0.00065 1.94833 A26 1.92593 0.00004 -0.00010 0.00036 0.00027 1.92620 A27 1.95622 0.00000 -0.00003 0.00040 0.00037 1.95659 A28 1.87552 -0.00001 0.00005 -0.00022 -0.00018 1.87534 A29 1.88058 0.00001 0.00001 -0.00015 -0.00014 1.88044 A30 1.87299 0.00000 0.00000 0.00034 0.00034 1.87333 A31 1.92721 0.00001 -0.00011 0.00019 0.00008 1.92729 A32 1.94653 0.00001 0.00001 0.00013 0.00014 1.94667 A33 1.95763 -0.00002 0.00015 -0.00043 -0.00028 1.95735 A34 1.87462 -0.00001 -0.00001 0.00008 0.00007 1.87468 A35 1.87779 0.00000 -0.00005 -0.00005 -0.00010 1.87769 A36 1.87651 0.00001 0.00001 0.00009 0.00010 1.87661 A37 2.10316 0.00002 -0.00001 0.00010 0.00009 2.10326 A38 2.13416 -0.00002 0.00001 -0.00010 -0.00010 2.13406 A39 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 A40 2.12290 -0.00001 0.00000 -0.00004 -0.00004 2.12286 A41 2.09203 0.00000 0.00000 0.00000 0.00001 2.09203 A42 2.06826 0.00001 0.00000 0.00004 0.00004 2.06829 A43 2.09362 0.00000 0.00000 0.00003 0.00003 2.09365 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A45 2.09575 0.00000 0.00000 -0.00003 -0.00003 2.09573 A46 2.08749 0.00000 0.00000 -0.00001 0.00000 2.08748 A47 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A48 2.09825 0.00000 0.00000 0.00001 0.00001 2.09826 A49 2.09517 0.00000 0.00000 -0.00003 -0.00002 2.09514 A50 2.09556 0.00000 0.00000 0.00004 0.00004 2.09560 A51 2.09246 0.00000 0.00000 -0.00002 -0.00002 2.09244 A52 2.12135 0.00001 0.00000 0.00004 0.00004 2.12139 A53 2.09090 0.00000 0.00000 0.00002 0.00002 2.09091 A54 2.07094 0.00000 0.00000 -0.00006 -0.00005 2.07089 A55 1.95326 0.00004 0.00007 0.00038 0.00044 1.95370 A56 1.92087 -0.00003 -0.00009 -0.00020 -0.00028 1.92059 A57 1.96540 -0.00003 0.00008 -0.00038 -0.00030 1.96510 A58 1.86041 0.00000 0.00002 0.00021 0.00023 1.86064 A59 1.88123 0.00000 -0.00003 -0.00020 -0.00023 1.88099 A60 1.87805 0.00002 -0.00005 0.00022 0.00017 1.87822 D1 -0.12839 0.00068 0.00126 0.00435 0.00561 -0.12278 D2 3.07344 -0.00056 -0.00151 0.00297 0.00146 3.07490 D3 3.06943 0.00065 0.00118 0.00140 0.00259 3.07202 D4 -0.01192 -0.00059 -0.00158 0.00002 -0.00156 -0.01348 D5 1.77156 -0.00003 -0.00199 -0.01382 -0.01581 1.75576 D6 -2.44635 -0.00003 -0.00198 -0.01345 -0.01542 -2.46178 D7 -0.35100 -0.00005 -0.00205 -0.01356 -0.01561 -0.36661 D8 -1.42534 0.00000 -0.00192 -0.01093 -0.01285 -1.43818 D9 0.63993 0.00001 -0.00191 -0.01056 -0.01247 0.62747 D10 2.73528 -0.00001 -0.00199 -0.01066 -0.01265 2.72263 D11 1.39627 -0.00244 0.00000 0.00000 0.00000 1.39627 D12 -0.73944 -0.00118 0.00190 0.00120 0.00310 -0.73634 D13 -2.92392 -0.00126 0.00208 -0.00019 0.00190 -2.92203 D14 -1.80619 -0.00119 0.00281 0.00143 0.00423 -1.80196 D15 2.34128 0.00007 0.00471 0.00263 0.00734 2.34862 D16 0.15680 -0.00001 0.00489 0.00124 0.00613 0.16293 D17 1.12119 -0.00032 0.00073 0.00526 0.00599 1.12718 D18 -3.06076 -0.00033 0.00064 0.00479 0.00543 -3.05533 D19 -0.97575 -0.00032 0.00058 0.00505 0.00563 -0.97011 D20 -1.01136 0.00049 0.00183 0.00713 0.00896 -1.00240 D21 1.08988 0.00047 0.00174 0.00666 0.00840 1.09828 D22 -3.10829 0.00048 0.00168 0.00692 0.00860 -3.09969 D23 -2.97287 -0.00012 0.00097 0.00565 0.00662 -2.96626 D24 -0.87164 -0.00014 0.00088 0.00517 0.00606 -0.86558 D25 1.21338 -0.00012 0.00083 0.00544 0.00626 1.21964 D26 1.16683 -0.00026 -0.00018 0.00052 0.00034 1.16717 D27 -0.94107 -0.00027 -0.00029 0.00077 0.00048 -0.94059 D28 -3.00872 -0.00028 -0.00018 0.00020 0.00001 -3.00871 D29 -3.09262 0.00037 0.00085 -0.00067 0.00018 -3.09244 D30 1.08267 0.00036 0.00074 -0.00043 0.00032 1.08299 D31 -0.98499 0.00035 0.00085 -0.00100 -0.00014 -0.98513 D32 -1.06605 -0.00009 -0.00020 0.00039 0.00020 -1.06585 D33 3.10925 -0.00010 -0.00030 0.00064 0.00033 3.10958 D34 1.04159 -0.00011 -0.00020 0.00007 -0.00013 1.04146 D35 -3.09498 0.00000 0.00016 -0.00111 -0.00095 -3.09593 D36 -1.01017 -0.00001 0.00020 -0.00162 -0.00142 -1.01159 D37 1.07618 0.00001 0.00011 -0.00068 -0.00057 1.07561 D38 -0.98433 0.00000 0.00035 -0.00126 -0.00090 -0.98524 D39 1.10048 -0.00001 0.00039 -0.00177 -0.00137 1.09910 D40 -3.09636 0.00001 0.00030 -0.00083 -0.00052 -3.09688 D41 1.09648 0.00000 0.00026 -0.00120 -0.00094 1.09554 D42 -3.10190 -0.00001 0.00030 -0.00171 -0.00141 -3.10330 D43 -1.01555 0.00001 0.00021 -0.00077 -0.00056 -1.01611 D44 -3.11476 0.00001 0.00063 0.00632 0.00695 -3.10781 D45 -1.03183 0.00001 0.00055 0.00663 0.00718 -1.02465 D46 1.07420 0.00001 0.00067 0.00654 0.00721 1.08142 D47 1.05172 -0.00001 0.00060 0.00608 0.00667 1.05839 D48 3.13465 -0.00001 0.00051 0.00639 0.00690 3.14155 D49 -1.04250 -0.00001 0.00063 0.00630 0.00693 -1.03557 D50 -1.04622 0.00002 0.00056 0.00666 0.00722 -1.03901 D51 1.03671 0.00002 0.00047 0.00697 0.00744 1.04415 D52 -3.14044 0.00002 0.00059 0.00688 0.00747 -3.13297 D53 1.02248 0.00000 -0.00025 -0.00137 -0.00162 1.02085 D54 -2.12623 -0.00001 -0.00029 -0.00149 -0.00178 -2.12802 D55 3.13269 0.00001 -0.00035 -0.00107 -0.00142 3.13127 D56 -0.01602 0.00001 -0.00039 -0.00119 -0.00158 -0.01760 D57 -1.05907 0.00000 -0.00034 -0.00152 -0.00186 -1.06093 D58 2.07541 -0.00001 -0.00038 -0.00163 -0.00202 2.07339 D59 3.13508 0.00000 -0.00004 -0.00009 -0.00014 3.13495 D60 -0.00636 -0.00001 -0.00004 -0.00062 -0.00067 -0.00702 D61 0.00026 0.00000 -0.00001 0.00002 0.00001 0.00027 D62 -3.14118 -0.00001 -0.00001 -0.00051 -0.00051 3.14149 D63 -3.13355 0.00000 0.00004 0.00008 0.00012 -3.13343 D64 0.00710 0.00001 0.00004 0.00044 0.00048 0.00758 D65 0.00115 0.00000 0.00001 -0.00004 -0.00003 0.00112 D66 -3.14140 0.00000 0.00000 0.00033 0.00033 -3.14106 D67 -0.00108 0.00000 0.00001 -0.00009 -0.00009 -0.00116 D68 3.14126 0.00000 0.00000 -0.00015 -0.00015 3.14111 D69 3.14037 0.00000 0.00000 0.00043 0.00044 3.14080 D70 -0.00048 0.00000 0.00000 0.00038 0.00037 -0.00011 D71 0.00049 0.00000 0.00000 0.00018 0.00017 0.00066 D72 -3.14104 0.00000 0.00000 -0.00012 -0.00013 -3.14117 D73 3.14134 0.00000 0.00000 0.00023 0.00024 3.14157 D74 -0.00019 0.00000 0.00000 -0.00007 -0.00006 -0.00026 D75 0.00089 0.00000 0.00000 -0.00019 -0.00019 0.00070 D76 3.14154 -0.00001 0.00000 -0.00040 -0.00040 3.14114 D77 -3.14076 0.00000 0.00000 0.00011 0.00011 -3.14066 D78 -0.00012 0.00000 0.00000 -0.00011 -0.00010 -0.00022 D79 -0.00174 0.00000 -0.00001 0.00013 0.00012 -0.00162 D80 3.14079 0.00000 0.00000 -0.00024 -0.00024 3.14055 D81 3.14080 0.00000 -0.00001 0.00034 0.00033 3.14113 D82 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.028786 0.001800 NO RMS Displacement 0.005128 0.001200 NO Predicted change in Energy=-2.637154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051755 0.022258 -0.162446 2 6 0 0.379585 0.794728 0.883324 3 6 0 1.442976 0.578318 1.952930 4 1 0 2.424254 0.869431 1.537526 5 6 0 1.537199 -0.866037 2.494072 6 1 0 1.850830 -1.588007 1.735027 7 1 0 2.258519 -0.927162 3.317176 8 1 0 0.564769 -1.199068 2.875251 9 14 0 1.195815 1.812352 3.407397 10 6 0 -0.413898 1.431014 4.328773 11 1 0 -0.598818 2.151318 5.134450 12 1 0 -1.267280 1.479584 3.642046 13 1 0 -0.407955 0.428631 4.771833 14 6 0 1.137856 3.587175 2.740175 15 1 0 1.031629 4.302529 3.564333 16 1 0 2.056411 3.844000 2.199101 17 1 0 0.296555 3.743875 2.055160 18 6 0 2.672472 1.660086 4.586709 19 6 0 3.983575 1.886379 4.123912 20 6 0 5.086242 1.788405 4.972873 21 6 0 4.903757 1.460162 6.318002 22 6 0 3.615886 1.231419 6.802976 23 6 0 2.517754 1.330152 5.945180 24 1 0 1.524003 1.146262 6.346939 25 1 0 3.465140 0.974972 7.848803 26 1 0 5.760449 1.383255 6.982761 27 1 0 6.086623 1.968288 4.586741 28 1 0 4.153010 2.144458 3.079712 29 6 0 0.732147 -1.220528 -0.673456 30 1 0 0.211986 -2.134626 -0.353520 31 1 0 0.730057 -1.226234 -1.770321 32 1 0 1.771648 -1.295628 -0.344312 33 1 0 -0.797505 0.352007 -0.762853 34 1 0 -0.242860 1.682875 1.005188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340827 0.000000 3 C 2.592203 1.523709 0.000000 4 H 3.039138 2.148076 1.104632 0.000000 5 C 3.170599 2.587029 1.545274 2.171104 0.000000 6 H 3.070835 2.927010 2.215127 2.531169 1.093505 7 H 4.228354 3.524051 2.189235 2.534239 1.096147 8 H 3.313974 2.824410 2.186556 3.086402 1.096279 9 Si 4.154165 2.841255 1.923383 2.427875 2.850346 10 C 4.729955 3.592436 3.133641 4.020142 3.528364 11 H 5.745716 4.568335 4.094548 4.870324 4.542972 12 H 4.282267 3.285078 3.318265 4.292867 3.832086 13 H 4.972281 3.984313 3.375584 4.321626 3.263125 14 C 4.723712 3.438114 3.125071 3.238413 4.477849 15 H 5.759319 4.462918 4.078673 4.222975 5.302370 16 H 4.919478 3.720359 3.331904 3.069373 4.747740 17 H 4.339140 3.174517 3.368306 3.613513 4.794072 18 C 5.666137 4.440859 3.101398 3.159788 3.471205 19 C 6.107947 4.968083 3.588708 3.186699 4.027024 20 C 7.405190 6.313828 4.884440 4.442106 5.078014 21 C 8.222268 7.102581 5.639903 5.417549 5.600656 22 C 7.917210 6.760668 5.354534 5.410729 5.223688 23 C 6.715269 5.520945 4.202198 4.432653 4.206529 24 H 6.767791 5.593242 4.431303 4.900769 4.346736 25 H 8.760078 7.620435 6.245622 6.397405 5.981590 26 H 9.246377 8.154949 6.677402 6.406621 6.560753 27 H 7.922212 6.903826 5.516560 4.890618 5.754122 28 H 5.642305 4.569969 3.326667 2.644357 4.030944 29 C 1.506181 2.570821 3.261752 3.481321 3.287401 30 H 2.171251 3.184178 3.767640 4.182648 3.387372 31 H 2.145714 3.353945 4.198483 4.266611 4.355027 32 H 2.174381 2.795446 2.982787 2.941885 2.880267 33 H 1.091084 2.071579 3.527952 3.992393 4.188321 34 H 2.051296 1.091372 2.227174 2.838763 3.447076 6 7 8 9 10 6 H 0.000000 7 H 1.762419 0.000000 8 H 1.762197 1.771445 0.000000 9 Si 3.845556 2.939799 3.122507 0.000000 10 C 4.579411 3.704880 3.160356 1.893550 0.000000 11 H 5.615995 4.576450 4.205116 2.513627 1.096425 12 H 4.771734 4.281264 3.334600 2.496524 1.096454 13 H 4.288488 3.326302 2.681906 2.519613 1.095952 14 C 5.319883 4.687009 4.822323 1.896982 3.095257 15 H 6.222207 5.377362 5.564204 2.500514 3.304469 16 H 5.455669 4.904583 5.302331 2.515591 4.057146 17 H 5.563022 5.221166 5.017686 2.523488 3.320148 18 C 4.399692 2.911515 3.942874 1.895911 3.105590 19 C 4.725116 3.397448 4.771516 2.879319 4.425731 20 C 5.687855 4.255779 5.811087 4.193652 5.549247 21 C 6.294073 4.658493 6.144172 4.726996 5.677617 22 C 6.062070 4.318880 5.535667 4.210010 4.732936 23 C 5.165833 3.474058 4.431204 2.901790 3.349258 24 H 5.371479 3.744071 4.298060 3.031880 2.812390 25 H 6.822984 5.060602 6.154252 5.057383 5.257901 26 H 7.186949 5.571181 7.108806 5.814055 6.720751 27 H 6.222656 4.964857 6.591829 5.033405 6.527785 28 H 4.586883 3.616674 4.908812 2.993772 4.788090 29 C 2.680911 4.282642 3.552717 5.105557 5.776365 30 H 2.710467 4.372674 3.380043 5.539950 5.918563 31 H 3.697901 5.320551 4.648591 6.021519 6.750448 32 H 2.101287 3.712049 3.439690 4.905756 5.835145 33 H 4.125134 5.255682 4.182992 4.847361 5.218818 34 H 3.951566 4.291210 3.529164 2.803062 3.337500 11 12 13 14 15 11 H 0.000000 12 H 1.767862 0.000000 13 H 1.770754 1.766171 0.000000 14 C 3.287899 3.322647 4.061227 0.000000 15 H 3.122713 3.641433 4.305525 1.096473 0.000000 16 H 4.304845 4.326601 4.935261 1.096569 1.767565 17 H 3.580497 3.176602 4.343673 1.096169 1.769189 18 C 3.353009 4.055442 3.322617 3.078702 3.274161 19 C 4.699968 5.288586 4.672298 3.592429 3.855502 20 C 5.698923 6.498747 5.663534 4.879577 4.974404 21 C 5.670698 6.726277 5.627520 5.613113 5.536706 22 C 4.625356 5.822231 4.578353 5.310045 5.157414 23 C 3.323344 4.433197 3.278607 4.155758 4.088034 24 H 2.643224 3.901129 2.593920 4.372175 4.236431 25 H 5.026654 6.351947 4.976656 6.191763 5.945695 26 H 6.666817 7.781942 6.621837 6.650201 6.524535 27 H 6.710335 7.430421 6.677151 5.524572 5.661004 28 H 5.177052 5.489792 5.158463 3.359743 3.825591 29 C 6.846356 5.469175 5.802648 5.910286 6.967977 30 H 7.010316 5.587064 5.764013 6.570174 7.580129 31 H 7.800617 6.372168 6.843495 6.609067 7.688738 32 H 6.893285 5.729567 5.822257 5.810122 6.867641 33 H 6.168888 4.571133 5.548906 5.146176 6.138150 34 H 4.170965 2.836156 3.973411 2.922826 3.877645 16 17 18 19 20 16 H 0.000000 17 H 1.768569 0.000000 18 C 3.293886 4.049185 0.000000 19 C 3.354271 4.617807 1.408680 0.000000 20 C 4.593382 5.939530 2.447831 1.395066 0.000000 21 C 5.545756 6.679332 2.831250 2.417111 1.396573 22 C 5.518443 6.314440 2.446554 2.782365 2.412770 23 C 4.534907 5.088422 1.406498 2.403131 2.784333 24 H 4.976526 5.164648 2.163656 3.396928 3.871686 25 H 6.491145 7.160520 3.426217 3.869658 3.400091 26 H 6.531353 7.727090 3.918329 3.403445 2.158321 27 H 5.045962 6.564030 3.428033 2.154932 1.087298 28 H 2.838952 4.298847 2.167406 1.088883 2.140504 29 C 5.971156 5.681583 6.303343 6.575667 7.739048 30 H 6.757347 6.353397 6.697738 7.102166 8.216995 31 H 6.574404 6.286828 7.246768 7.417258 8.575259 32 H 5.741587 5.773210 5.819166 5.914627 6.983570 33 H 5.395555 4.543449 6.509195 7.006674 8.341479 34 H 3.373801 2.375106 4.618113 5.256482 6.644772 21 22 23 24 25 21 C 0.000000 22 C 1.395040 0.000000 23 C 2.418452 1.396946 0.000000 24 H 3.394423 2.142708 1.087551 0.000000 25 H 2.156010 1.087309 2.155800 2.460274 0.000000 26 H 1.087079 2.157436 3.405065 4.290444 2.486999 27 H 2.157458 3.399884 3.871614 4.958984 4.301150 28 H 3.393877 3.871026 3.398244 4.310783 4.958335 29 C 8.571401 8.380038 7.314418 7.450818 9.215116 30 H 8.913160 8.610008 7.549495 7.575076 9.355785 31 H 9.489860 9.373873 8.322255 8.494057 10.239801 32 H 7.860719 7.801981 6.856319 7.127202 8.668949 33 H 9.158105 8.803019 7.546218 7.521262 9.629062 34 H 7.400220 6.979118 5.670002 5.651908 7.815718 26 27 28 29 30 26 H 0.000000 27 H 2.487883 0.000000 28 H 4.289182 2.457851 0.000000 29 C 9.522666 8.155283 6.091937 0.000000 30 H 9.847942 8.703531 6.754947 1.099318 0.000000 31 H 10.427402 8.905616 6.826491 1.096882 1.760937 32 H 8.762017 7.320344 5.406386 1.092950 1.771031 33 H 10.201214 8.866889 6.518111 2.195608 2.714768 34 H 8.477079 7.278141 4.882661 3.492597 4.077534 31 32 33 34 31 H 0.000000 32 H 1.767266 0.000000 33 H 2.416460 3.080653 0.000000 34 H 4.136778 3.840687 2.281405 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0629150 0.3205957 0.2961579 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8944377616 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001036 0.000632 -0.000494 Rot= 1.000000 -0.000027 0.000070 -0.000002 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) = -796.932102021 A.U. after 9 cycles NFock= 9 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 0.001994582 0.001487237 -0.001705462 2 6 -0.003043307 -0.002935328 0.002477676 3 6 0.000584999 0.004230792 0.000194297 4 1 0.000420244 -0.002767635 -0.000965574 5 6 0.000001966 0.000009053 0.000026406 6 1 -0.000000635 0.000003281 -0.000010806 7 1 -0.000009193 -0.000009026 0.000004199 8 1 0.000000841 -0.000009851 0.000008497 9 14 0.000023532 0.000000673 -0.000007734 10 6 -0.000019658 0.000017037 -0.000002929 11 1 0.000000208 0.000008903 -0.000009209 12 1 -0.000007966 -0.000003298 0.000007522 13 1 0.000008345 -0.000006083 -0.000017702 14 6 0.000026108 0.000005434 -0.000003212 15 1 0.000006100 -0.000002340 -0.000004542 16 1 0.000000818 0.000004849 -0.000001465 17 1 -0.000001902 -0.000002369 -0.000003663 18 6 0.000001345 0.000005984 -0.000013510 19 6 -0.000006713 -0.000012746 0.000010157 20 6 0.000000189 0.000004656 0.000000180 21 6 -0.000008703 -0.000007013 0.000005739 22 6 0.000006812 0.000006171 0.000000262 23 6 -0.000021181 -0.000007626 0.000012765 24 1 0.000007366 0.000008882 -0.000006277 25 1 -0.000004649 0.000007175 0.000003976 26 1 -0.000005484 0.000002869 0.000006041 27 1 -0.000002455 -0.000002535 0.000003845 28 1 0.000002089 0.000004339 -0.000006692 29 6 -0.000037143 -0.000038277 0.000008228 30 1 0.000013101 0.000007304 0.000000802 31 1 0.000020784 -0.000029208 -0.000000586 32 1 0.000028981 0.000002931 -0.000007490 33 1 0.000018664 0.000014280 -0.000003688 34 1 0.000001914 0.000001486 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230792 RMS 0.000768088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318738 RMS 0.000278582 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= -2.95D-06 DEPred=-2.64D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.1387D+00 1.4444D-01 Trust test= 1.12D+00 RLast= 4.81D-02 DXMaxT set to 6.77D-01 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00099 0.00135 0.00170 0.00244 Eigenvalues --- 0.00323 0.01037 0.01446 0.01945 0.01987 Eigenvalues --- 0.02071 0.02125 0.02141 0.02145 0.02157 Eigenvalues --- 0.02247 0.02486 0.02882 0.03062 0.03211 Eigenvalues --- 0.03324 0.04018 0.04325 0.04764 0.05158 Eigenvalues --- 0.05249 0.05266 0.05505 0.05567 0.05681 Eigenvalues --- 0.06945 0.07177 0.08569 0.09322 0.12787 Eigenvalues --- 0.13190 0.13848 0.14517 0.15232 0.15426 Eigenvalues --- 0.15872 0.15936 0.15993 0.16000 0.16002 Eigenvalues --- 0.16008 0.16016 0.16024 0.16049 0.16248 Eigenvalues --- 0.16275 0.16348 0.16623 0.17158 0.17493 Eigenvalues --- 0.18703 0.19683 0.19772 0.20037 0.20478 Eigenvalues --- 0.21548 0.22010 0.22033 0.23467 0.25224 Eigenvalues --- 0.28685 0.32380 0.33204 0.33749 0.33826 Eigenvalues --- 0.33886 0.34058 0.34080 0.34090 0.34098 Eigenvalues --- 0.34115 0.34206 0.34314 0.34529 0.34637 Eigenvalues --- 0.34743 0.34771 0.34990 0.35099 0.35126 Eigenvalues --- 0.35128 0.35153 0.35414 0.41345 0.41414 Eigenvalues --- 0.44670 0.45537 0.46276 0.46337 0.59794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.75986975D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14937 -0.14937 Iteration 1 RMS(Cart)= 0.00162206 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 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 2.53380 0.00000 0.00000 -0.00002 -0.00002 2.53378 R2 2.84627 0.00004 0.00002 0.00016 0.00018 2.84645 R3 2.06185 -0.00001 -0.00001 -0.00002 -0.00003 2.06182 R4 2.87939 -0.00003 -0.00001 -0.00008 -0.00009 2.87930 R5 2.06239 0.00000 0.00001 0.00001 0.00002 2.06241 R6 2.08745 0.00001 -0.00001 0.00004 0.00003 2.08748 R7 2.92015 0.00001 -0.00001 0.00000 -0.00001 2.92013 R8 3.63467 -0.00001 -0.00004 0.00001 -0.00003 3.63464 R9 2.06643 0.00001 0.00002 0.00001 0.00003 2.06646 R10 2.07142 0.00000 0.00001 -0.00002 -0.00001 2.07141 R11 2.07167 0.00000 -0.00001 0.00002 0.00001 2.07168 R12 3.57829 0.00001 0.00000 0.00004 0.00004 3.57833 R13 3.58478 0.00000 -0.00001 0.00000 -0.00001 3.58477 R14 3.58275 -0.00001 0.00002 -0.00006 -0.00004 3.58271 R15 2.07194 0.00000 0.00001 -0.00001 0.00000 2.07194 R16 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R17 2.07105 0.00000 -0.00001 0.00002 0.00001 2.07106 R18 2.07203 0.00000 0.00000 -0.00001 0.00000 2.07203 R19 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 R20 2.07146 0.00000 0.00000 0.00002 0.00002 2.07148 R21 2.66202 -0.00001 0.00001 -0.00001 -0.00001 2.66201 R22 2.65790 0.00001 -0.00001 0.00001 0.00001 2.65791 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05769 0.00001 0.00000 0.00003 0.00002 2.05771 R25 2.63914 0.00000 0.00000 0.00001 0.00001 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63624 -0.00001 0.00000 -0.00002 -0.00001 2.63623 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00000 0.00001 0.00001 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05517 -0.00001 0.00001 -0.00004 -0.00003 2.05515 R32 2.07741 -0.00001 0.00000 -0.00003 -0.00003 2.07738 R33 2.07281 0.00000 -0.00002 -0.00003 -0.00005 2.07276 R34 2.06538 0.00002 -0.00001 0.00011 0.00010 2.06547 A1 2.25175 -0.00003 0.00003 -0.00023 -0.00020 2.25155 A2 2.03240 0.00001 -0.00003 0.00002 -0.00001 2.03239 A3 1.99795 0.00003 0.00002 0.00022 0.00023 1.99819 A4 2.26050 -0.00001 0.00010 -0.00016 -0.00007 2.26043 A5 2.00037 0.00006 0.00008 0.00001 0.00009 2.00045 A6 2.02109 0.00000 -0.00015 0.00017 0.00002 2.02111 A7 1.89500 0.00003 -0.00017 0.00009 -0.00008 1.89491 A8 2.00549 -0.00025 -0.00010 0.00006 -0.00004 2.00545 A9 1.92840 0.00031 0.00001 0.00007 0.00009 1.92848 A10 1.90059 -0.00074 -0.00021 0.00003 -0.00018 1.90042 A11 1.80230 0.00079 0.00031 -0.00021 0.00009 1.80240 A12 1.92060 -0.00005 0.00018 -0.00006 0.00012 1.92072 A13 1.97308 -0.00003 -0.00007 -0.00014 -0.00022 1.97286 A14 1.93393 0.00002 0.00004 0.00013 0.00017 1.93410 A15 1.93010 0.00002 0.00005 0.00008 0.00013 1.93023 A16 1.87096 0.00000 -0.00005 0.00000 -0.00004 1.87092 A17 1.87046 0.00000 0.00005 -0.00003 0.00003 1.87048 A18 1.88144 -0.00001 -0.00002 -0.00005 -0.00007 1.88138 A19 1.92622 -0.00002 0.00006 -0.00022 -0.00016 1.92606 A20 1.91583 0.00001 0.00000 0.00011 0.00011 1.91594 A21 1.89522 0.00000 0.00001 0.00001 0.00001 1.89523 A22 1.91091 0.00001 -0.00005 0.00016 0.00011 1.91102 A23 1.92119 0.00000 -0.00007 0.00007 0.00000 1.92120 A24 1.89412 -0.00001 0.00005 -0.00013 -0.00007 1.89405 A25 1.94833 0.00000 -0.00010 0.00014 0.00005 1.94838 A26 1.92620 0.00003 0.00004 0.00011 0.00015 1.92635 A27 1.95659 -0.00003 0.00005 -0.00029 -0.00024 1.95635 A28 1.87534 -0.00001 -0.00003 0.00001 -0.00002 1.87532 A29 1.88044 0.00002 -0.00002 0.00012 0.00009 1.88053 A30 1.87333 0.00000 0.00005 -0.00008 -0.00003 1.87330 A31 1.92729 -0.00001 0.00001 -0.00009 -0.00008 1.92721 A32 1.94667 0.00001 0.00002 0.00009 0.00011 1.94678 A33 1.95735 -0.00001 -0.00004 -0.00001 -0.00005 1.95729 A34 1.87468 0.00000 0.00001 -0.00004 -0.00003 1.87466 A35 1.87769 0.00000 -0.00001 0.00000 -0.00001 1.87768 A36 1.87661 0.00000 0.00002 0.00004 0.00006 1.87667 A37 2.10326 0.00000 0.00001 -0.00006 -0.00005 2.10321 A38 2.13406 0.00000 -0.00001 0.00006 0.00004 2.13411 A39 2.04584 0.00000 0.00000 0.00001 0.00001 2.04585 A40 2.12286 0.00000 -0.00001 0.00000 -0.00001 2.12286 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06829 0.00000 0.00001 0.00000 0.00000 2.06830 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A46 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A47 2.09744 0.00000 0.00000 0.00001 0.00001 2.09746 A48 2.09826 0.00000 0.00000 -0.00002 -0.00002 2.09824 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00001 -0.00001 -0.00001 2.09559 A51 2.09244 0.00000 0.00000 0.00001 0.00001 2.09245 A52 2.12139 0.00000 0.00001 -0.00001 -0.00001 2.12138 A53 2.09091 0.00000 0.00000 -0.00001 -0.00001 2.09090 A54 2.07089 0.00000 -0.00001 0.00002 0.00002 2.07090 A55 1.95370 0.00000 0.00007 0.00005 0.00012 1.95382 A56 1.92059 0.00004 -0.00004 0.00033 0.00028 1.92087 A57 1.96510 -0.00001 -0.00005 -0.00014 -0.00018 1.96492 A58 1.86064 -0.00001 0.00003 -0.00001 0.00002 1.86066 A59 1.88099 0.00000 -0.00003 -0.00006 -0.00009 1.88090 A60 1.87822 -0.00002 0.00002 -0.00018 -0.00015 1.87806 D1 -0.12278 0.00060 0.00084 0.00050 0.00134 -0.12144 D2 3.07490 -0.00058 0.00022 0.00023 0.00045 3.07535 D3 3.07202 0.00060 0.00039 0.00037 0.00075 3.07278 D4 -0.01348 -0.00058 -0.00023 0.00010 -0.00014 -0.01362 D5 1.75576 -0.00001 -0.00236 -0.00310 -0.00546 1.75030 D6 -2.46178 0.00000 -0.00230 -0.00287 -0.00517 -2.46695 D7 -0.36661 -0.00001 -0.00233 -0.00296 -0.00529 -0.37190 D8 -1.43818 -0.00001 -0.00192 -0.00297 -0.00489 -1.44307 D9 0.62747 0.00000 -0.00186 -0.00274 -0.00460 0.62287 D10 2.72263 -0.00001 -0.00189 -0.00283 -0.00472 2.71791 D11 1.39627 -0.00232 0.00000 0.00000 0.00000 1.39627 D12 -0.73634 -0.00121 0.00046 -0.00015 0.00032 -0.73602 D13 -2.92203 -0.00120 0.00028 -0.00017 0.00011 -2.92192 D14 -1.80196 -0.00113 0.00063 0.00027 0.00090 -1.80106 D15 2.34862 -0.00002 0.00110 0.00012 0.00122 2.34984 D16 0.16293 -0.00001 0.00092 0.00010 0.00101 0.16394 D17 1.12718 -0.00029 0.00090 -0.00058 0.00032 1.12750 D18 -3.05533 -0.00030 0.00081 -0.00058 0.00023 -3.05510 D19 -0.97011 -0.00029 0.00084 -0.00050 0.00034 -0.96977 D20 -1.00240 0.00040 0.00134 -0.00075 0.00059 -1.00181 D21 1.09828 0.00040 0.00125 -0.00076 0.00050 1.09878 D22 -3.09969 0.00041 0.00128 -0.00068 0.00061 -3.09908 D23 -2.96626 -0.00011 0.00099 -0.00048 0.00051 -2.96575 D24 -0.86558 -0.00011 0.00090 -0.00049 0.00042 -0.86516 D25 1.21964 -0.00011 0.00094 -0.00041 0.00053 1.22017 D26 1.16717 -0.00024 0.00005 -0.00095 -0.00090 1.16627 D27 -0.94059 -0.00025 0.00007 -0.00108 -0.00100 -0.94159 D28 -3.00871 -0.00025 0.00000 -0.00099 -0.00099 -3.00969 D29 -3.09244 0.00035 0.00003 -0.00093 -0.00091 -3.09334 D30 1.08299 0.00034 0.00005 -0.00106 -0.00101 1.08198 D31 -0.98513 0.00035 -0.00002 -0.00097 -0.00099 -0.98612 D32 -1.06585 -0.00011 0.00003 -0.00104 -0.00101 -1.06686 D33 3.10958 -0.00012 0.00005 -0.00116 -0.00111 3.10847 D34 1.04146 -0.00011 -0.00002 -0.00108 -0.00110 1.04036 D35 -3.09593 -0.00001 -0.00014 -0.00079 -0.00093 -3.09686 D36 -1.01159 0.00000 -0.00021 -0.00062 -0.00083 -1.01242 D37 1.07561 -0.00001 -0.00009 -0.00084 -0.00092 1.07469 D38 -0.98524 0.00000 -0.00014 -0.00070 -0.00083 -0.98607 D39 1.09910 0.00001 -0.00021 -0.00052 -0.00073 1.09838 D40 -3.09688 0.00000 -0.00008 -0.00074 -0.00082 -3.09770 D41 1.09554 -0.00001 -0.00014 -0.00071 -0.00085 1.09469 D42 -3.10330 0.00000 -0.00021 -0.00053 -0.00074 -3.10405 D43 -1.01611 0.00000 -0.00008 -0.00075 -0.00083 -1.01694 D44 -3.10781 0.00000 0.00104 -0.00026 0.00078 -3.10703 D45 -1.02465 0.00000 0.00107 -0.00030 0.00077 -1.02388 D46 1.08142 0.00000 0.00108 -0.00019 0.00089 1.08230 D47 1.05839 0.00000 0.00100 -0.00015 0.00084 1.05924 D48 3.14155 0.00000 0.00103 -0.00020 0.00083 -3.14081 D49 -1.03557 0.00001 0.00104 -0.00009 0.00095 -1.03462 D50 -1.03901 0.00000 0.00108 -0.00026 0.00081 -1.03819 D51 1.04415 0.00000 0.00111 -0.00031 0.00080 1.04495 D52 -3.13297 0.00000 0.00112 -0.00020 0.00092 -3.13205 D53 1.02085 0.00001 -0.00024 0.00016 -0.00009 1.02077 D54 -2.12802 0.00001 -0.00027 0.00001 -0.00026 -2.12827 D55 3.13127 0.00000 -0.00021 -0.00006 -0.00028 3.13099 D56 -0.01760 -0.00001 -0.00024 -0.00021 -0.00045 -0.01805 D57 -1.06093 0.00000 -0.00028 0.00010 -0.00018 -1.06111 D58 2.07339 0.00000 -0.00030 -0.00005 -0.00035 2.07304 D59 3.13495 0.00000 -0.00002 -0.00016 -0.00018 3.13477 D60 -0.00702 0.00000 -0.00010 0.00002 -0.00008 -0.00710 D61 0.00027 0.00000 0.00000 -0.00002 -0.00001 0.00026 D62 3.14149 0.00000 -0.00008 0.00016 0.00008 3.14157 D63 -3.13343 0.00000 0.00002 0.00018 0.00020 -3.13322 D64 0.00758 0.00000 0.00007 0.00002 0.00009 0.00767 D65 0.00112 0.00000 0.00000 0.00004 0.00004 0.00115 D66 -3.14106 0.00000 0.00005 -0.00013 -0.00008 -3.14114 D67 -0.00116 0.00000 -0.00001 0.00002 0.00001 -0.00116 D68 3.14111 0.00000 -0.00002 0.00007 0.00005 3.14116 D69 3.14080 0.00000 0.00007 -0.00015 -0.00009 3.14071 D70 -0.00011 0.00000 0.00006 -0.00010 -0.00005 -0.00016 D71 0.00066 0.00000 0.00003 -0.00004 -0.00002 0.00064 D72 -3.14117 0.00000 -0.00002 0.00012 0.00010 -3.14106 D73 3.14157 0.00000 0.00004 -0.00010 -0.00006 3.14151 D74 -0.00026 0.00000 -0.00001 0.00007 0.00006 -0.00020 D75 0.00070 0.00000 -0.00003 0.00007 0.00004 0.00074 D76 3.14114 0.00000 -0.00006 0.00016 0.00010 3.14124 D77 -3.14066 0.00000 0.00002 -0.00010 -0.00008 -3.14074 D78 -0.00022 0.00000 -0.00002 0.00000 -0.00002 -0.00024 D79 -0.00162 0.00000 0.00002 -0.00007 -0.00005 -0.00167 D80 3.14055 0.00000 -0.00004 0.00010 0.00007 3.14062 D81 3.14113 0.00000 0.00005 -0.00016 -0.00011 3.14101 D82 0.00011 0.00000 0.00000 0.00001 0.00000 0.00011 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010884 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-2.133903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051335 0.022149 -0.162303 2 6 0 0.379124 0.794849 0.883299 3 6 0 1.443059 0.579023 1.952414 4 1 0 2.423972 0.870697 1.536507 5 6 0 1.538558 -0.865389 2.493158 6 1 0 1.852766 -1.586723 1.733721 7 1 0 2.260023 -0.926317 3.316144 8 1 0 0.566491 -1.199492 2.874340 9 14 0 1.195862 1.812708 3.407151 10 6 0 -0.414060 1.431057 4.328080 11 1 0 -0.598714 2.150512 5.134574 12 1 0 -1.267493 1.480641 3.641496 13 1 0 -0.408334 0.428134 4.769932 14 6 0 1.138303 3.587781 2.740578 15 1 0 1.032854 4.302831 3.565097 16 1 0 2.056621 3.844507 2.199064 17 1 0 0.296599 3.745060 2.056176 18 6 0 2.672278 1.659912 4.586663 19 6 0 3.983475 1.886030 4.124059 20 6 0 5.086003 1.787884 4.973182 21 6 0 4.903273 1.459634 6.318279 22 6 0 3.615307 1.231077 6.803065 23 6 0 2.517310 1.329957 5.945105 24 1 0 1.523475 1.146275 6.346714 25 1 0 3.464373 0.974720 7.848887 26 1 0 5.759840 1.382684 6.983195 27 1 0 6.086459 1.967679 4.587212 28 1 0 4.153094 2.144196 3.079897 29 6 0 0.731595 -1.221196 -0.672410 30 1 0 0.214202 -2.135184 -0.347761 31 1 0 0.725519 -1.230275 -1.769213 32 1 0 1.772502 -1.293675 -0.346975 33 1 0 -0.797890 0.351770 -0.762801 34 1 0 -0.243195 1.683128 1.004936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340818 0.000000 3 C 2.592110 1.523662 0.000000 4 H 3.038979 2.147984 1.104646 0.000000 5 C 3.170335 2.586952 1.545267 2.170975 0.000000 6 H 3.070590 2.926896 2.214981 2.530628 1.093523 7 H 4.228177 3.524050 2.189346 2.534412 1.096144 8 H 3.313456 2.824314 2.186649 3.086376 1.096284 9 Si 4.154160 2.841290 1.923368 2.427951 2.850444 10 C 4.729181 3.591716 3.133471 4.020113 3.528927 11 H 5.745380 4.568077 4.094454 4.870384 4.543201 12 H 4.281984 3.284708 3.318584 4.293009 3.833596 13 H 4.970217 3.982523 3.374733 4.321210 3.263019 14 C 4.724611 3.438940 3.125173 3.238098 4.477963 15 H 5.760307 4.463781 4.078696 4.222550 5.302385 16 H 4.920127 3.720975 3.331769 3.068791 4.747421 17 H 4.340722 3.175877 3.368817 3.613549 4.794753 18 C 5.666065 4.440923 3.101381 3.160374 3.470625 19 C 6.108083 4.968355 3.588596 3.187221 4.025887 20 C 7.405330 6.314109 4.884406 4.442789 5.076884 21 C 8.222263 7.102737 5.639977 5.418406 5.599875 22 C 7.917055 6.760681 5.354685 5.411634 5.223348 23 C 6.715044 5.520875 4.202320 4.433437 4.206357 24 H 6.767434 5.593027 4.431491 4.901523 4.347059 25 H 8.759874 7.620403 6.245853 6.398390 5.981522 26 H 9.246417 8.155145 6.677517 6.407539 6.559992 27 H 7.922481 6.904214 5.516493 4.891215 5.752803 28 H 5.642639 4.570409 3.326451 2.644564 4.029599 29 C 1.506276 2.570779 3.261391 3.481303 3.286124 30 H 2.171406 3.182421 3.764016 4.179578 3.381880 31 H 2.145984 3.355135 4.199873 4.269263 4.354535 32 H 2.174377 2.795892 2.983743 2.942180 2.881755 33 H 1.091069 2.071552 3.527874 3.992055 4.188285 34 H 2.051353 1.091383 2.227154 2.838378 3.447374 6 7 8 9 10 6 H 0.000000 7 H 1.762401 0.000000 8 H 1.762232 1.771403 0.000000 9 Si 3.845520 2.939895 3.123035 0.000000 10 C 4.579977 3.705664 3.161429 1.893573 0.000000 11 H 5.616269 4.576674 4.205816 2.513683 1.096424 12 H 4.773294 4.282834 3.336935 2.496659 1.096451 13 H 4.288449 3.326885 2.681925 2.519457 1.095956 14 C 5.319747 4.686856 4.823158 1.896976 3.095393 15 H 6.221980 5.376979 5.565088 2.500446 3.304964 16 H 5.454939 4.904081 5.302680 2.515668 4.057305 17 H 5.563590 5.221524 5.019047 2.523448 3.319819 18 C 4.399036 2.910800 3.942409 1.895890 3.105596 19 C 4.723733 3.395925 4.770538 2.879257 4.425714 20 C 5.686467 4.254271 5.809952 4.193598 5.549250 21 C 6.293176 4.657505 6.143237 4.726968 5.677653 22 C 6.061749 4.318537 5.535145 4.210016 4.733006 23 C 5.165694 3.473960 4.430960 2.901806 3.349316 24 H 5.371910 3.744663 4.298352 3.031913 2.812478 25 H 6.823015 5.060648 6.153946 5.057409 5.258001 26 H 7.186069 5.570231 7.107827 5.814027 6.720791 27 H 6.220960 4.963108 6.590520 5.033339 6.527777 28 H 4.585134 3.614911 4.907772 2.993694 4.788051 29 C 2.679571 4.281543 3.550657 5.105188 5.775108 30 H 2.705230 4.367029 3.373656 5.536143 5.914075 31 H 3.697064 5.320521 4.646377 6.022932 6.749689 32 H 2.102763 3.713633 3.440960 4.906689 5.836211 33 H 4.125088 5.255677 4.182911 4.847463 5.218166 34 H 3.951721 4.291501 3.529838 2.803268 3.337067 11 12 13 14 15 11 H 0.000000 12 H 1.767845 0.000000 13 H 1.770817 1.766152 0.000000 14 C 3.288493 3.322582 4.061248 0.000000 15 H 3.123739 3.641729 4.306033 1.096471 0.000000 16 H 4.305536 4.326455 4.935278 1.096564 1.767542 17 H 3.580601 3.176038 4.343201 1.096178 1.769187 18 C 3.352654 4.055524 3.322805 3.078602 3.273579 19 C 4.699740 5.288656 4.672323 3.592351 3.854806 20 C 5.698557 6.498823 5.663741 4.879394 4.973497 21 C 5.670127 6.726364 5.628014 5.612839 5.535695 22 C 4.624630 5.822331 4.579086 5.309747 5.156468 23 C 3.322631 4.433289 3.279284 4.155529 4.087300 24 H 2.642247 3.901220 2.594968 4.371903 4.235793 25 H 5.025800 6.352059 4.977608 6.191407 5.944700 26 H 6.666197 7.782029 6.622392 6.649877 6.523423 27 H 6.710036 7.430492 6.677269 5.524404 5.660086 28 H 5.177009 5.489852 5.158266 3.359769 3.825052 29 C 6.845378 5.468643 5.799898 5.911020 6.968651 30 H 7.005999 5.584244 5.757511 6.568419 7.578172 31 H 7.800358 6.371572 6.840786 6.612281 7.691851 32 H 6.894380 5.731169 5.822663 5.810663 6.868207 33 H 6.168807 4.570854 5.546956 5.147259 6.139480 34 H 4.171180 2.835777 3.972086 2.923814 3.878862 16 17 18 19 20 16 H 0.000000 17 H 1.768611 0.000000 18 C 3.294255 4.049081 0.000000 19 C 3.354699 4.617920 1.408677 0.000000 20 C 4.593754 5.939516 2.447824 1.395066 0.000000 21 C 5.546078 6.679082 2.831245 2.417115 1.396576 22 C 5.518727 6.314023 2.446557 2.782371 2.412769 23 C 4.535198 5.088029 1.406503 2.403137 2.784334 24 H 4.976716 5.164071 2.163643 3.396916 3.871674 25 H 6.491375 7.159964 3.426224 3.869664 3.400089 26 H 6.531640 7.726794 3.918324 3.403453 2.158332 27 H 5.046318 6.564123 3.428025 2.154929 1.087296 28 H 2.839389 4.299224 2.167415 1.088895 2.140514 29 C 5.971801 5.683142 6.302768 6.575386 7.738743 30 H 6.755556 6.353186 6.692790 7.097518 8.212024 31 H 6.578181 6.290590 7.248462 7.419992 8.578053 32 H 5.741425 5.774277 5.820142 5.915156 6.984222 33 H 5.396304 4.545213 6.509230 7.006912 8.341710 34 H 3.374412 2.376561 4.618364 5.256884 6.645171 21 22 23 24 25 21 C 0.000000 22 C 1.395032 0.000000 23 C 2.418450 1.396951 0.000000 24 H 3.394413 2.142710 1.087537 0.000000 25 H 2.156001 1.087310 2.155809 2.460292 0.000000 26 H 1.087079 2.157419 3.405058 4.290429 2.486972 27 H 2.157459 3.399880 3.871614 4.958969 4.301143 28 H 3.393893 3.871044 3.398263 4.310781 4.958354 29 C 8.570851 8.379270 7.313594 7.449840 9.214263 30 H 8.907648 8.604275 7.543982 7.569556 9.349875 31 H 9.491932 9.375130 8.323220 8.494292 10.240663 32 H 7.861810 7.803421 6.857729 7.128874 8.670652 33 H 9.158184 8.802944 7.546085 7.520984 9.628922 34 H 7.400520 6.979304 5.670130 5.651896 7.815853 26 27 28 29 30 26 H 0.000000 27 H 2.487898 0.000000 28 H 4.289204 2.457856 0.000000 29 C 9.522171 8.155190 6.091989 0.000000 30 H 9.842379 8.698899 6.751060 1.099303 0.000000 31 H 10.429602 8.909024 6.830021 1.096857 1.760918 32 H 8.763171 7.320714 5.406443 1.093001 1.771000 33 H 10.201327 8.867247 6.518541 2.195841 2.716897 34 H 8.477398 7.278611 4.883176 3.492679 4.076581 31 32 33 34 31 H 0.000000 32 H 1.767188 0.000000 33 H 2.415886 3.080149 0.000000 34 H 4.137901 3.840841 2.281469 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0629360 0.3206257 0.2961688 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9072814475 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000019 0.000239 -0.000186 Rot= 1.000000 0.000001 0.000020 0.000032 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) = -796.932102286 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 0.001978918 0.001443187 -0.001696223 2 6 -0.003004001 -0.002885115 0.002441828 3 6 0.000590976 0.004207294 0.000219653 4 1 0.000414281 -0.002753660 -0.000963587 5 6 0.000007834 -0.000021296 0.000011183 6 1 -0.000008156 0.000002302 0.000004829 7 1 -0.000005771 0.000004604 0.000001733 8 1 -0.000001991 -0.000001251 0.000005020 9 14 0.000006828 -0.000011731 -0.000004932 10 6 -0.000009056 0.000020059 -0.000005048 11 1 -0.000000409 0.000003652 -0.000004210 12 1 -0.000001959 -0.000001902 0.000000770 13 1 0.000004531 -0.000000287 -0.000007420 14 6 0.000009650 0.000004353 -0.000004062 15 1 0.000002304 0.000000143 -0.000004111 16 1 0.000002101 0.000000349 -0.000003821 17 1 0.000003430 -0.000002553 -0.000008033 18 6 0.000003291 0.000007847 -0.000007961 19 6 -0.000001600 -0.000006999 0.000006312 20 6 0.000000612 0.000002561 0.000002344 21 6 -0.000004339 0.000000202 0.000003845 22 6 -0.000002225 0.000005052 -0.000000249 23 6 -0.000010085 0.000000143 0.000007096 24 1 -0.000000996 0.000003683 -0.000002221 25 1 -0.000005267 0.000004500 0.000002511 26 1 -0.000003921 0.000000095 0.000003742 27 1 -0.000000869 -0.000003295 0.000003369 28 1 0.000001165 -0.000000847 0.000000344 29 6 -0.000016299 -0.000020808 -0.000003534 30 1 0.000009384 0.000007790 0.000004455 31 1 0.000010545 -0.000010983 -0.000000676 32 1 0.000013672 -0.000000432 -0.000000260 33 1 0.000011924 0.000003617 -0.000001739 34 1 0.000005497 -0.000000274 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207294 RMS 0.000760367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301841 RMS 0.000276415 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= -2.65D-07 DEPred=-2.13D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.35D-02 DXMaxT set to 6.77D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00081 0.00101 0.00109 0.00160 0.00233 Eigenvalues --- 0.00332 0.01032 0.01444 0.01958 0.01990 Eigenvalues --- 0.02071 0.02125 0.02141 0.02145 0.02160 Eigenvalues --- 0.02248 0.02484 0.02873 0.03079 0.03197 Eigenvalues --- 0.03310 0.04057 0.04400 0.04805 0.05094 Eigenvalues --- 0.05245 0.05265 0.05506 0.05578 0.05677 Eigenvalues --- 0.06917 0.07148 0.08520 0.09350 0.12803 Eigenvalues --- 0.13192 0.13863 0.14513 0.15111 0.15366 Eigenvalues --- 0.15862 0.15929 0.15961 0.15995 0.16001 Eigenvalues --- 0.16003 0.16010 0.16026 0.16038 0.16261 Eigenvalues --- 0.16305 0.16512 0.16644 0.17104 0.17529 Eigenvalues --- 0.18562 0.19682 0.19771 0.20043 0.20496 Eigenvalues --- 0.21616 0.22015 0.22033 0.23465 0.25250 Eigenvalues --- 0.28805 0.32079 0.33062 0.33750 0.33833 Eigenvalues --- 0.33886 0.34068 0.34083 0.34090 0.34098 Eigenvalues --- 0.34123 0.34213 0.34296 0.34524 0.34594 Eigenvalues --- 0.34743 0.34782 0.34995 0.35098 0.35125 Eigenvalues --- 0.35127 0.35153 0.35340 0.41343 0.41410 Eigenvalues --- 0.44661 0.45537 0.46274 0.46337 0.59846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.34687570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43225 -0.46418 0.03193 Iteration 1 RMS(Cart)= 0.00089713 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 2.53378 0.00001 -0.00001 0.00002 0.00002 2.53379 R2 2.84645 0.00001 0.00007 0.00002 0.00009 2.84654 R3 2.06182 0.00000 -0.00001 -0.00002 -0.00003 2.06180 R4 2.87930 -0.00002 -0.00004 -0.00006 -0.00010 2.87921 R5 2.06241 0.00000 0.00001 -0.00001 0.00000 2.06241 R6 2.08748 0.00000 0.00001 0.00001 0.00002 2.08750 R7 2.92013 0.00002 0.00000 0.00003 0.00003 2.92016 R8 3.63464 -0.00001 0.00000 -0.00003 -0.00003 3.63461 R9 2.06646 -0.00001 0.00001 -0.00002 -0.00001 2.06645 R10 2.07141 0.00000 -0.00001 -0.00001 -0.00002 2.07140 R11 2.07168 0.00000 0.00001 0.00000 0.00001 2.07169 R12 3.57833 0.00000 0.00002 -0.00001 0.00001 3.57835 R13 3.58477 0.00000 0.00000 0.00002 0.00001 3.58478 R14 3.58271 0.00000 -0.00002 0.00002 -0.00001 3.58271 R15 2.07194 0.00000 0.00000 0.00000 -0.00001 2.07193 R16 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R17 2.07106 0.00000 0.00001 0.00001 0.00001 2.07107 R18 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R19 2.07221 0.00000 0.00000 0.00000 -0.00001 2.07220 R20 2.07148 0.00000 0.00001 0.00000 0.00001 2.07148 R21 2.66201 0.00000 0.00000 0.00000 -0.00001 2.66201 R22 2.65791 0.00000 0.00000 0.00001 0.00002 2.65792 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05771 0.00000 0.00001 -0.00001 0.00001 2.05772 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63623 0.00000 -0.00001 0.00000 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63985 0.00000 0.00001 0.00000 0.00000 2.63986 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05515 0.00000 -0.00001 0.00000 -0.00001 2.05514 R32 2.07738 -0.00001 -0.00001 -0.00003 -0.00004 2.07734 R33 2.07276 0.00000 -0.00002 -0.00001 -0.00002 2.07274 R34 2.06547 0.00001 0.00004 0.00003 0.00008 2.06555 A1 2.25155 -0.00001 -0.00009 -0.00009 -0.00018 2.25137 A2 2.03239 0.00000 0.00000 0.00003 0.00003 2.03242 A3 1.99819 0.00001 0.00010 0.00005 0.00015 1.99834 A4 2.26043 0.00001 -0.00005 -0.00004 -0.00009 2.26034 A5 2.00045 0.00005 0.00002 0.00005 0.00007 2.00052 A6 2.02111 -0.00002 0.00004 -0.00001 0.00003 2.02114 A7 1.89491 0.00003 0.00000 -0.00004 -0.00004 1.89487 A8 2.00545 -0.00023 0.00000 0.00003 0.00004 2.00549 A9 1.92848 0.00029 0.00003 -0.00010 -0.00006 1.92842 A10 1.90042 -0.00074 -0.00003 0.00005 0.00002 1.90044 A11 1.80240 0.00079 -0.00003 -0.00007 -0.00009 1.80230 A12 1.92072 -0.00005 0.00001 0.00011 0.00012 1.92084 A13 1.97286 0.00000 -0.00008 0.00001 -0.00007 1.97280 A14 1.93410 -0.00001 0.00006 -0.00009 -0.00002 1.93408 A15 1.93023 0.00000 0.00005 0.00001 0.00005 1.93028 A16 1.87092 0.00001 -0.00001 0.00007 0.00006 1.87098 A17 1.87048 0.00000 0.00000 0.00000 0.00000 1.87049 A18 1.88138 0.00000 -0.00002 -0.00001 -0.00003 1.88135 A19 1.92606 0.00000 -0.00008 0.00003 -0.00005 1.92601 A20 1.91594 0.00000 0.00005 -0.00012 -0.00007 1.91586 A21 1.89523 0.00001 0.00000 0.00012 0.00013 1.89536 A22 1.91102 0.00000 0.00006 0.00002 0.00008 1.91110 A23 1.92120 0.00000 0.00002 -0.00009 -0.00007 1.92112 A24 1.89405 0.00000 -0.00004 0.00003 -0.00001 1.89404 A25 1.94838 0.00000 0.00004 -0.00001 0.00003 1.94841 A26 1.92635 0.00001 0.00006 0.00011 0.00017 1.92651 A27 1.95635 -0.00002 -0.00011 -0.00011 -0.00022 1.95613 A28 1.87532 0.00000 0.00000 0.00004 0.00003 1.87536 A29 1.88053 0.00001 0.00005 -0.00001 0.00003 1.88057 A30 1.87330 0.00000 -0.00002 -0.00002 -0.00004 1.87326 A31 1.92721 0.00000 -0.00004 0.00004 0.00000 1.92721 A32 1.94678 0.00000 0.00004 0.00001 0.00005 1.94683 A33 1.95729 0.00000 -0.00001 -0.00006 -0.00007 1.95722 A34 1.87466 0.00000 -0.00001 0.00001 0.00000 1.87466 A35 1.87768 0.00000 0.00000 0.00002 0.00002 1.87770 A36 1.87667 0.00000 0.00002 -0.00002 0.00000 1.87667 A37 2.10321 0.00001 -0.00002 0.00006 0.00003 2.10324 A38 2.13411 -0.00001 0.00002 -0.00005 -0.00003 2.13408 A39 2.04585 0.00000 0.00000 -0.00001 0.00000 2.04585 A40 2.12286 0.00000 0.00000 0.00001 0.00001 2.12286 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A43 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09365 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09381 A45 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A46 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A47 2.09746 0.00000 0.00001 0.00000 0.00000 2.09746 A48 2.09824 0.00000 -0.00001 0.00000 0.00000 2.09824 A49 2.09514 0.00000 0.00000 0.00001 0.00001 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 -0.00001 0.00000 2.09244 A52 2.12138 0.00000 0.00000 0.00000 -0.00001 2.12137 A53 2.09090 0.00000 0.00000 0.00001 0.00000 2.09091 A54 2.07090 0.00000 0.00001 0.00000 0.00001 2.07091 A55 1.95382 0.00000 0.00004 0.00004 0.00008 1.95389 A56 1.92087 0.00001 0.00013 0.00003 0.00016 1.92103 A57 1.96492 -0.00001 -0.00007 -0.00009 -0.00015 1.96476 A58 1.86066 0.00000 0.00000 0.00007 0.00007 1.86073 A59 1.88090 0.00000 -0.00003 -0.00004 -0.00007 1.88083 A60 1.87806 -0.00001 -0.00007 -0.00001 -0.00008 1.87798 D1 -0.12144 0.00058 0.00040 -0.00013 0.00027 -0.12117 D2 3.07535 -0.00059 0.00015 -0.00005 0.00010 3.07545 D3 3.07278 0.00058 0.00024 -0.00002 0.00022 3.07300 D4 -0.01362 -0.00058 -0.00001 0.00006 0.00006 -0.01356 D5 1.75030 0.00000 -0.00186 -0.00122 -0.00308 1.74722 D6 -2.46695 0.00000 -0.00174 -0.00109 -0.00284 -2.46979 D7 -0.37190 0.00000 -0.00179 -0.00114 -0.00293 -0.37484 D8 -1.44307 -0.00001 -0.00170 -0.00133 -0.00304 -1.44611 D9 0.62287 0.00000 -0.00159 -0.00120 -0.00279 0.62007 D10 2.71791 -0.00001 -0.00164 -0.00125 -0.00289 2.71502 D11 1.39627 -0.00230 0.00000 0.00000 0.00000 1.39626 D12 -0.73602 -0.00120 0.00004 -0.00006 -0.00002 -0.73604 D13 -2.92192 -0.00119 -0.00001 -0.00016 -0.00017 -2.92209 D14 -1.80106 -0.00112 0.00025 -0.00009 0.00017 -1.80089 D15 2.34984 -0.00002 0.00029 -0.00015 0.00015 2.34998 D16 0.16394 -0.00001 0.00024 -0.00024 0.00000 0.16394 D17 1.12750 -0.00029 -0.00005 -0.00036 -0.00041 1.12709 D18 -3.05510 -0.00029 -0.00007 -0.00032 -0.00039 -3.05549 D19 -0.96977 -0.00029 -0.00003 -0.00038 -0.00041 -0.97018 D20 -1.00181 0.00040 -0.00003 -0.00036 -0.00040 -1.00221 D21 1.09878 0.00040 -0.00005 -0.00033 -0.00038 1.09840 D22 -3.09908 0.00040 -0.00001 -0.00038 -0.00040 -3.09948 D23 -2.96575 -0.00012 0.00001 -0.00037 -0.00036 -2.96611 D24 -0.86516 -0.00012 -0.00001 -0.00033 -0.00034 -0.86550 D25 1.22017 -0.00012 0.00003 -0.00039 -0.00036 1.21981 D26 1.16627 -0.00023 -0.00040 0.00000 -0.00040 1.16587 D27 -0.94159 -0.00024 -0.00045 0.00004 -0.00041 -0.94200 D28 -3.00969 -0.00024 -0.00043 -0.00001 -0.00043 -3.01013 D29 -3.09334 0.00035 -0.00040 -0.00013 -0.00052 -3.09387 D30 1.08198 0.00034 -0.00045 -0.00009 -0.00054 1.08144 D31 -0.98612 0.00034 -0.00042 -0.00014 -0.00056 -0.98668 D32 -1.06686 -0.00011 -0.00044 -0.00005 -0.00050 -1.06735 D33 3.10847 -0.00011 -0.00049 -0.00002 -0.00051 3.10796 D34 1.04036 -0.00011 -0.00047 -0.00006 -0.00053 1.03983 D35 -3.09686 0.00000 -0.00037 0.00003 -0.00034 -3.09720 D36 -1.01242 0.00001 -0.00031 0.00015 -0.00017 -1.01259 D37 1.07469 0.00000 -0.00038 0.00013 -0.00025 1.07443 D38 -0.98607 0.00000 -0.00033 -0.00008 -0.00041 -0.98648 D39 1.09838 0.00000 -0.00027 0.00003 -0.00024 1.09814 D40 -3.09770 0.00000 -0.00034 0.00001 -0.00032 -3.09803 D41 1.09469 0.00000 -0.00034 -0.00008 -0.00042 1.09427 D42 -3.10405 0.00000 -0.00028 0.00003 -0.00025 -3.10429 D43 -1.01694 0.00000 -0.00034 0.00001 -0.00033 -1.01727 D44 -3.10703 0.00000 0.00012 -0.00078 -0.00066 -3.10769 D45 -1.02388 0.00000 0.00010 -0.00073 -0.00063 -1.02451 D46 1.08230 0.00000 0.00015 -0.00079 -0.00064 1.08166 D47 1.05924 0.00000 0.00015 -0.00075 -0.00060 1.05864 D48 -3.14081 0.00000 0.00014 -0.00070 -0.00057 -3.14137 D49 -1.03462 0.00000 0.00019 -0.00077 -0.00058 -1.03520 D50 -1.03819 0.00000 0.00012 -0.00067 -0.00055 -1.03875 D51 1.04495 0.00000 0.00011 -0.00063 -0.00052 1.04443 D52 -3.13205 0.00000 0.00016 -0.00069 -0.00053 -3.13258 D53 1.02077 0.00000 0.00001 0.00016 0.00018 1.02095 D54 -2.12827 0.00000 -0.00005 0.00023 0.00018 -2.12809 D55 3.13099 0.00000 -0.00007 0.00023 0.00015 3.13114 D56 -0.01805 0.00000 -0.00014 0.00030 0.00015 -0.01790 D57 -1.06111 0.00000 -0.00002 0.00022 0.00020 -1.06091 D58 2.07304 0.00000 -0.00009 0.00029 0.00020 2.07324 D59 3.13477 0.00000 -0.00007 0.00003 -0.00004 3.13473 D60 -0.00710 0.00000 -0.00001 0.00001 0.00000 -0.00710 D61 0.00026 0.00000 -0.00001 -0.00003 -0.00004 0.00022 D62 3.14157 0.00000 0.00005 -0.00005 0.00000 3.14157 D63 -3.13322 0.00000 0.00008 -0.00005 0.00004 -3.13319 D64 0.00767 0.00000 0.00002 0.00004 0.00006 0.00773 D65 0.00115 0.00000 0.00002 0.00002 0.00004 0.00119 D66 -3.14114 0.00000 -0.00004 0.00011 0.00006 -3.14108 D67 -0.00116 0.00000 0.00001 0.00002 0.00003 -0.00113 D68 3.14116 0.00000 0.00003 -0.00004 -0.00002 3.14115 D69 3.14071 0.00000 -0.00005 0.00004 -0.00001 3.14070 D70 -0.00016 0.00000 -0.00003 -0.00002 -0.00005 -0.00021 D71 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D72 -3.14106 0.00000 0.00005 -0.00007 -0.00002 -3.14109 D73 3.14151 0.00000 -0.00003 0.00007 0.00003 3.14154 D74 -0.00020 0.00000 0.00003 -0.00001 0.00002 -0.00018 D75 0.00074 0.00000 0.00002 -0.00001 0.00001 0.00075 D76 3.14124 0.00000 0.00006 -0.00007 -0.00001 3.14123 D77 -3.14074 0.00000 -0.00004 0.00006 0.00002 -3.14072 D78 -0.00024 0.00000 0.00000 0.00001 0.00000 -0.00023 D79 -0.00167 0.00000 -0.00002 0.00000 -0.00002 -0.00169 D80 3.14062 0.00000 0.00004 -0.00008 -0.00005 3.14057 D81 3.14101 0.00000 -0.00006 0.00005 0.00000 3.14101 D82 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005482 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-6.151276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050895 0.022110 -0.162117 2 6 0 0.378706 0.794832 0.883472 3 6 0 1.442968 0.579133 1.952213 4 1 0 2.423675 0.871126 1.536017 5 6 0 1.539014 -0.865319 2.492790 6 1 0 1.852792 -1.586504 1.733040 7 1 0 2.261036 -0.926193 3.315281 8 1 0 0.567268 -1.199624 2.874629 9 14 0 1.195968 1.812788 3.406987 10 6 0 -0.414012 1.431249 4.327874 11 1 0 -0.598458 2.150452 5.134636 12 1 0 -1.267558 1.481089 3.641457 13 1 0 -0.408275 0.428161 4.769365 14 6 0 1.138687 3.587854 2.740351 15 1 0 1.032678 4.302908 3.564794 16 1 0 2.057283 3.844679 2.199361 17 1 0 0.297356 3.744990 2.055452 18 6 0 2.672252 1.659872 4.586642 19 6 0 3.983511 1.886051 4.124252 20 6 0 5.085922 1.787855 4.973521 21 6 0 4.903006 1.459458 6.318558 22 6 0 3.614978 1.230818 6.803134 23 6 0 2.517096 1.329749 5.945030 24 1 0 1.523218 1.145956 6.346467 25 1 0 3.463904 0.974336 7.848906 26 1 0 5.759479 1.382445 6.983588 27 1 0 6.086431 1.967687 4.587706 28 1 0 4.153275 2.144342 3.080143 29 6 0 0.731434 -1.221182 -0.672123 30 1 0 0.216070 -2.135360 -0.344860 31 1 0 0.722897 -1.231925 -1.768881 32 1 0 1.773231 -1.291814 -0.349001 33 1 0 -0.798430 0.351605 -0.762520 34 1 0 -0.243711 1.683016 1.005298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340827 0.000000 3 C 2.592014 1.523610 0.000000 4 H 3.038844 2.147914 1.104657 0.000000 5 C 3.170263 2.586953 1.545280 2.171010 0.000000 6 H 3.070194 2.926680 2.214944 2.530745 1.093519 7 H 4.228038 3.524030 2.189336 2.534283 1.096135 8 H 3.313775 2.824556 2.186704 3.086444 1.096290 9 Si 4.154061 2.841176 1.923351 2.427863 2.850561 10 C 4.728830 3.591286 3.133407 4.020035 3.529316 11 H 5.745180 4.567817 4.094420 4.870321 4.543459 12 H 4.281836 3.284451 3.318737 4.293033 3.834308 13 H 4.969430 3.981702 3.374349 4.320960 3.263100 14 C 4.724632 3.438975 3.125084 3.237627 4.477980 15 H 5.760121 4.463605 4.078634 4.222314 5.302466 16 H 4.920793 3.721660 3.332005 3.068596 4.747503 17 H 4.340299 3.175467 3.368343 3.612498 4.794573 18 C 5.666083 4.440960 3.101508 3.160732 3.470596 19 C 6.108413 4.968706 3.588893 3.187809 4.025826 20 C 7.405683 6.314466 4.884714 4.443466 5.076802 21 C 8.222415 7.102900 5.640195 5.419033 5.599779 22 C 7.916968 6.760616 5.354787 5.412125 5.223263 23 C 6.714858 5.520708 4.202352 4.433787 4.206296 24 H 6.767011 5.592631 4.431387 4.901713 4.346988 25 H 8.759673 7.620233 6.245907 6.398852 5.981431 26 H 9.246597 8.155331 6.677748 6.408203 6.559881 27 H 7.922991 6.904713 5.516852 4.891936 5.752703 28 H 5.643194 4.570986 3.326841 2.645169 4.029566 29 C 1.506324 2.570720 3.261067 3.480993 3.285651 30 H 2.171486 3.181394 3.761687 4.177341 3.378675 31 H 2.146131 3.355769 4.200592 4.270576 4.354571 32 H 2.174342 2.796029 2.984142 2.941884 2.883147 33 H 1.091056 2.071566 3.527805 3.991883 4.188269 34 H 2.051405 1.091383 2.227126 2.838270 3.447428 6 7 8 9 10 6 H 0.000000 7 H 1.762431 0.000000 8 H 1.762236 1.771381 0.000000 9 Si 3.845608 2.940203 3.123026 0.000000 10 C 4.580218 3.706583 3.161696 1.893580 0.000000 11 H 5.616434 4.577391 4.205896 2.513714 1.096421 12 H 4.773758 4.283967 3.337789 2.496790 1.096446 13 H 4.288423 3.327740 2.681677 2.519298 1.095961 14 C 5.319643 4.686879 4.823328 1.896983 3.095489 15 H 6.221984 5.377231 5.565140 2.500453 3.304789 16 H 5.454999 4.903877 5.302935 2.515711 4.057402 17 H 5.563107 5.221413 5.019274 2.523401 3.320143 18 C 4.399263 2.910874 3.941911 1.895886 3.105521 19 C 4.724034 3.395596 4.770080 2.879276 4.425666 20 C 5.686840 4.253916 5.809356 4.193613 5.549172 21 C 6.293541 4.657360 6.142474 4.726967 5.677526 22 C 6.062050 4.318676 5.534323 4.210001 4.732847 23 C 5.165916 3.474251 4.430228 2.901788 3.349163 24 H 5.372027 3.745165 4.297586 3.031881 2.812290 25 H 6.823299 5.060895 6.153051 5.057389 5.257820 26 H 7.186454 5.570044 7.107016 5.814026 6.720654 27 H 6.221341 4.962585 6.589966 5.033360 6.527713 28 H 4.585424 3.614421 4.907524 2.993730 4.788053 29 C 2.678752 4.280899 3.550614 5.104890 5.774721 30 H 2.701438 4.363554 3.371061 5.533934 5.912034 31 H 3.696734 5.320531 4.646230 6.023594 6.749480 32 H 2.104297 3.714647 3.443056 4.907059 5.837146 33 H 4.124689 5.255622 4.183335 4.847418 5.217808 34 H 3.951543 4.291591 3.530113 2.803146 3.336451 11 12 13 14 15 11 H 0.000000 12 H 1.767859 0.000000 13 H 1.770841 1.766126 0.000000 14 C 3.288830 3.322720 4.061237 0.000000 15 H 3.123792 3.641376 4.305926 1.096470 0.000000 16 H 4.305718 4.326749 4.935229 1.096561 1.767540 17 H 3.581398 3.176415 4.343339 1.096183 1.769205 18 C 3.352389 4.055545 3.322671 3.078593 3.273839 19 C 4.699492 5.288744 4.672194 3.592261 3.855076 20 C 5.698212 6.498862 5.663625 4.879315 4.973811 21 C 5.669679 6.726307 5.627902 5.612819 5.536052 22 C 4.624138 5.822198 4.578977 5.309787 5.156826 23 C 3.322194 4.433166 3.279152 4.155601 4.087627 24 H 2.641791 3.901004 2.594831 4.372049 4.236116 25 H 5.025266 6.351863 4.977514 6.191482 5.945071 26 H 6.665720 7.781955 6.622282 6.649858 6.523795 27 H 6.709715 7.430566 6.677150 5.524295 5.660391 28 H 5.176867 5.490028 5.158147 3.359602 3.825235 29 C 6.845070 5.468565 5.799056 5.910809 6.968341 30 H 7.004036 5.583061 5.754714 6.566957 7.576512 31 H 7.800321 6.371351 6.839890 6.613344 7.692752 32 H 6.895244 5.732290 5.823655 5.810155 6.867833 33 H 6.168654 4.570648 5.546154 5.147410 6.139332 34 H 4.170824 2.835202 3.971139 2.924011 3.878662 16 17 18 19 20 16 H 0.000000 17 H 1.768613 0.000000 18 C 3.294037 4.049047 0.000000 19 C 3.354368 4.617719 1.408674 0.000000 20 C 4.593380 5.939350 2.447827 1.395066 0.000000 21 C 5.545737 6.679053 2.831247 2.417112 1.396577 22 C 5.518460 6.314124 2.446559 2.782365 2.412768 23 C 4.535013 5.088168 1.406511 2.403139 2.784342 24 H 4.976627 5.164352 2.163648 3.396913 3.871676 25 H 6.491133 7.160144 3.426228 3.869659 3.400088 26 H 6.531285 7.726767 3.918327 3.403452 2.158334 27 H 5.045922 6.563879 3.428027 2.154930 1.087295 28 H 2.839032 4.298858 2.167413 1.088898 2.140513 29 C 5.972122 5.682513 6.302528 6.575418 7.738809 30 H 6.754553 6.351898 6.690017 7.094950 8.209278 31 H 6.580230 6.290969 7.249493 7.421752 8.579921 32 H 5.740940 5.773127 5.820762 5.915586 6.984807 33 H 5.397166 4.544972 6.509280 7.007284 8.342097 34 H 3.375373 2.376407 4.618377 5.257234 6.645508 21 22 23 24 25 21 C 0.000000 22 C 1.395030 0.000000 23 C 2.418453 1.396951 0.000000 24 H 3.394411 2.142709 1.087531 0.000000 25 H 2.155997 1.087311 2.155808 2.460292 0.000000 26 H 1.087079 2.157415 3.405059 4.290426 2.486964 27 H 2.157461 3.399879 3.871621 4.958971 4.301142 28 H 3.393891 3.871040 3.398268 4.310783 4.958352 29 C 8.570733 8.378937 7.313177 7.449220 9.213828 30 H 8.904562 8.601019 7.540850 7.566342 9.346466 31 H 9.493341 9.375962 8.323806 8.494334 10.241218 32 H 7.862655 7.804405 6.858627 7.129834 8.671765 33 H 9.158350 8.802857 7.545906 7.520555 9.628704 34 H 7.400636 6.979173 5.669904 5.651421 7.815601 26 27 28 29 30 26 H 0.000000 27 H 2.487902 0.000000 28 H 4.289203 2.457854 0.000000 29 C 9.522081 8.155408 6.092228 0.000000 30 H 9.839232 8.696340 6.748931 1.099282 0.000000 31 H 10.431098 8.911297 6.832255 1.096844 1.760939 32 H 8.764058 7.321142 5.406552 1.093041 1.770971 33 H 10.201519 8.867804 6.519152 2.195976 2.718206 34 H 8.477534 7.279106 4.883778 3.492709 4.076067 31 32 33 34 31 H 0.000000 32 H 1.767158 0.000000 33 H 2.415525 3.079815 0.000000 34 H 4.138512 3.840807 2.281567 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0630054 0.3206267 0.2961737 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9128240271 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000019 0.000090 -0.000062 Rot= 1.000000 0.000003 0.000010 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) = -796.932102357 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987600 0.001440726 -0.001691746 2 6 -0.003011639 -0.002888267 0.002415511 3 6 0.000607715 0.004207375 0.000240521 4 1 0.000414693 -0.002762162 -0.000965260 5 6 0.000004705 -0.000010469 0.000002879 6 1 -0.000005422 -0.000001084 0.000003976 7 1 -0.000001673 0.000003325 0.000002380 8 1 -0.000002771 0.000003117 0.000001626 9 14 -0.000000987 -0.000005069 -0.000000861 10 6 -0.000001833 0.000011033 -0.000004068 11 1 -0.000001678 0.000002583 -0.000002924 12 1 0.000001388 0.000002190 -0.000004180 13 1 -0.000001140 0.000003244 -0.000000955 14 6 0.000001867 -0.000000028 -0.000003774 15 1 0.000001867 0.000001116 -0.000004717 16 1 0.000003791 -0.000002002 -0.000004442 17 1 0.000005634 0.000001534 -0.000005382 18 6 0.000001658 0.000002207 -0.000002294 19 6 -0.000000556 -0.000001486 0.000002172 20 6 -0.000000647 -0.000001943 0.000003391 21 6 -0.000002460 0.000001252 0.000002447 22 6 -0.000005416 0.000002618 0.000001254 23 6 -0.000003134 0.000001472 0.000001053 24 1 -0.000003457 0.000005156 -0.000000247 25 1 -0.000005195 0.000004670 0.000001981 26 1 -0.000003807 0.000000933 0.000003789 27 1 -0.000000785 -0.000002149 0.000003382 28 1 0.000000705 -0.000001872 0.000001396 29 6 0.000002514 -0.000008806 -0.000001171 30 1 0.000002927 0.000000026 0.000003527 31 1 0.000003774 -0.000004256 0.000002037 32 1 0.000003138 -0.000003055 0.000004855 33 1 0.000005515 -0.000000091 -0.000000785 34 1 0.000003111 -0.000001835 -0.000005371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207375 RMS 0.000760537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303342 RMS 0.000276566 Search for a local minimum. Step number 5 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 5 DE= -7.07D-08 DEPred=-6.15D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.73D-03 DXMaxT set to 6.77D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00081 0.00096 0.00108 0.00155 0.00219 Eigenvalues --- 0.00331 0.01004 0.01447 0.01954 0.01992 Eigenvalues --- 0.02072 0.02125 0.02142 0.02145 0.02163 Eigenvalues --- 0.02249 0.02484 0.02885 0.03075 0.03193 Eigenvalues --- 0.03353 0.03937 0.04413 0.04790 0.05045 Eigenvalues --- 0.05257 0.05266 0.05500 0.05566 0.05673 Eigenvalues --- 0.06868 0.07157 0.08520 0.09401 0.12806 Eigenvalues --- 0.13196 0.13883 0.14490 0.15144 0.15331 Eigenvalues --- 0.15886 0.15898 0.15983 0.16000 0.16002 Eigenvalues --- 0.16007 0.16012 0.16036 0.16050 0.16264 Eigenvalues --- 0.16313 0.16626 0.16720 0.17232 0.17555 Eigenvalues --- 0.18480 0.19690 0.19775 0.20037 0.20445 Eigenvalues --- 0.21594 0.22012 0.22033 0.23463 0.25388 Eigenvalues --- 0.28676 0.32063 0.33042 0.33746 0.33835 Eigenvalues --- 0.33886 0.34068 0.34084 0.34088 0.34098 Eigenvalues --- 0.34123 0.34220 0.34285 0.34415 0.34586 Eigenvalues --- 0.34745 0.34777 0.34998 0.35105 0.35125 Eigenvalues --- 0.35128 0.35153 0.35356 0.41345 0.41411 Eigenvalues --- 0.44654 0.45537 0.46288 0.46337 0.59970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.26869088D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15842 -0.11175 -0.07636 0.02970 Iteration 1 RMS(Cart)= 0.00028709 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R2 2.84654 0.00000 0.00002 0.00000 0.00002 2.84656 R3 2.06180 0.00000 0.00000 0.00000 -0.00001 2.06179 R4 2.87921 0.00000 -0.00002 0.00001 -0.00001 2.87919 R5 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R6 2.08750 0.00000 0.00001 0.00000 0.00001 2.08751 R7 2.92016 0.00000 0.00001 0.00001 0.00001 2.92017 R8 3.63461 0.00000 0.00000 -0.00002 -0.00001 3.63459 R9 2.06645 0.00000 0.00000 0.00000 -0.00001 2.06644 R10 2.07140 0.00000 -0.00001 0.00000 -0.00001 2.07139 R11 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R12 3.57835 0.00000 0.00000 -0.00001 0.00000 3.57834 R13 3.58478 0.00000 0.00000 0.00000 0.00000 3.58478 R14 3.58271 0.00000 -0.00001 0.00001 0.00000 3.58271 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07198 0.00000 0.00000 0.00000 -0.00001 2.07198 R17 2.07107 0.00000 0.00000 0.00000 0.00001 2.07107 R18 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R19 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R20 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R21 2.66201 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65792 0.00000 0.00000 0.00000 0.00000 2.65792 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63986 0.00000 0.00000 0.00000 0.00000 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07734 0.00000 -0.00001 0.00000 -0.00001 2.07733 R33 2.07274 0.00000 0.00000 0.00000 0.00000 2.07273 R34 2.06555 0.00000 0.00002 0.00000 0.00002 2.06556 A1 2.25137 -0.00001 -0.00004 -0.00004 -0.00009 2.25128 A2 2.03242 0.00000 0.00001 0.00001 0.00002 2.03244 A3 1.99834 0.00001 0.00003 0.00003 0.00006 1.99840 A4 2.26034 0.00001 -0.00004 -0.00004 -0.00008 2.26026 A5 2.00052 0.00005 0.00000 0.00002 0.00002 2.00054 A6 2.02114 -0.00001 0.00003 0.00002 0.00005 2.02119 A7 1.89487 0.00003 0.00002 -0.00002 0.00001 1.89488 A8 2.00549 -0.00024 0.00002 -0.00003 0.00000 2.00549 A9 1.92842 0.00030 -0.00001 0.00001 0.00000 1.92843 A10 1.90044 -0.00074 0.00004 -0.00002 0.00002 1.90046 A11 1.80230 0.00080 -0.00007 0.00005 -0.00002 1.80228 A12 1.92084 -0.00005 -0.00001 0.00001 0.00000 1.92084 A13 1.97280 0.00000 -0.00001 0.00001 0.00000 1.97280 A14 1.93408 0.00000 0.00000 -0.00003 -0.00003 1.93404 A15 1.93028 0.00000 0.00000 -0.00002 -0.00001 1.93027 A16 1.87098 0.00000 0.00002 0.00003 0.00005 1.87103 A17 1.87049 0.00000 -0.00001 0.00000 -0.00001 1.87048 A18 1.88135 0.00000 0.00000 0.00001 0.00001 1.88135 A19 1.92601 0.00000 -0.00003 0.00002 -0.00001 1.92600 A20 1.91586 0.00000 -0.00001 -0.00001 -0.00002 1.91584 A21 1.89536 0.00000 0.00002 0.00000 0.00002 1.89539 A22 1.91110 0.00000 0.00003 0.00001 0.00004 1.91114 A23 1.92112 0.00000 0.00000 -0.00002 -0.00002 1.92111 A24 1.89404 0.00000 -0.00002 0.00000 -0.00001 1.89403 A25 1.94841 0.00000 0.00003 0.00001 0.00004 1.94845 A26 1.92651 0.00000 0.00003 0.00001 0.00003 1.92655 A27 1.95613 0.00000 -0.00006 -0.00001 -0.00007 1.95606 A28 1.87536 0.00000 0.00001 0.00001 0.00002 1.87538 A29 1.88057 0.00000 0.00001 -0.00002 -0.00001 1.88055 A30 1.87326 0.00000 -0.00002 0.00001 -0.00001 1.87324 A31 1.92721 0.00000 -0.00001 0.00001 0.00000 1.92721 A32 1.94683 0.00000 0.00001 -0.00003 -0.00002 1.94681 A33 1.95722 0.00000 -0.00001 0.00003 0.00002 1.95724 A34 1.87466 0.00000 0.00000 0.00001 0.00001 1.87466 A35 1.87770 0.00000 0.00001 0.00000 0.00000 1.87770 A36 1.87667 0.00000 0.00000 -0.00001 -0.00001 1.87666 A37 2.10324 0.00000 0.00000 0.00001 0.00001 2.10325 A38 2.13408 0.00000 0.00000 -0.00001 -0.00001 2.13407 A39 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A40 2.12286 0.00000 0.00000 0.00000 0.00000 2.12286 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A45 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A46 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 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 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A54 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A55 1.95389 0.00000 0.00000 0.00002 0.00002 1.95392 A56 1.92103 0.00000 0.00005 -0.00003 0.00002 1.92105 A57 1.96476 0.00000 -0.00002 -0.00003 -0.00006 1.96471 A58 1.86073 0.00000 0.00001 0.00002 0.00003 1.86076 A59 1.88083 0.00000 -0.00001 0.00000 -0.00001 1.88082 A60 1.87798 0.00000 -0.00002 0.00002 0.00000 1.87798 D1 -0.12117 0.00058 -0.00006 -0.00007 -0.00013 -0.12130 D2 3.07545 -0.00058 -0.00001 -0.00006 -0.00007 3.07538 D3 3.07300 0.00058 -0.00001 -0.00001 -0.00001 3.07299 D4 -0.01356 -0.00058 0.00005 0.00000 0.00005 -0.01351 D5 1.74722 0.00000 -0.00027 -0.00013 -0.00041 1.74681 D6 -2.46979 0.00000 -0.00023 -0.00011 -0.00034 -2.47013 D7 -0.37484 0.00000 -0.00025 -0.00012 -0.00037 -0.37520 D8 -1.44611 0.00000 -0.00033 -0.00020 -0.00052 -1.44663 D9 0.62007 0.00000 -0.00029 -0.00017 -0.00046 0.61962 D10 2.71502 0.00000 -0.00030 -0.00018 -0.00048 2.71454 D11 1.39626 -0.00230 0.00000 0.00000 0.00000 1.39626 D12 -0.73604 -0.00120 -0.00008 0.00005 -0.00003 -0.73607 D13 -2.92209 -0.00119 -0.00008 0.00005 -0.00002 -2.92211 D14 -1.80089 -0.00113 -0.00006 -0.00001 -0.00007 -1.80096 D15 2.34998 -0.00002 -0.00014 0.00004 -0.00009 2.34989 D16 0.16394 -0.00001 -0.00014 0.00005 -0.00009 0.16385 D17 1.12709 -0.00029 -0.00023 -0.00031 -0.00054 1.12655 D18 -3.05549 -0.00029 -0.00021 -0.00028 -0.00050 -3.05599 D19 -0.97018 -0.00029 -0.00022 -0.00030 -0.00052 -0.97070 D20 -1.00221 0.00040 -0.00030 -0.00026 -0.00056 -1.00277 D21 1.09840 0.00041 -0.00029 -0.00023 -0.00052 1.09788 D22 -3.09948 0.00040 -0.00029 -0.00025 -0.00054 -3.10002 D23 -2.96611 -0.00012 -0.00023 -0.00031 -0.00054 -2.96665 D24 -0.86550 -0.00012 -0.00021 -0.00028 -0.00050 -0.86600 D25 1.21981 -0.00012 -0.00022 -0.00030 -0.00052 1.21929 D26 1.16587 -0.00024 -0.00011 -0.00007 -0.00018 1.16569 D27 -0.94200 -0.00024 -0.00013 -0.00009 -0.00021 -0.94222 D28 -3.01013 -0.00024 -0.00012 -0.00008 -0.00020 -3.01032 D29 -3.09387 0.00035 -0.00013 -0.00005 -0.00018 -3.09405 D30 1.08144 0.00035 -0.00014 -0.00007 -0.00021 1.08123 D31 -0.98668 0.00035 -0.00013 -0.00007 -0.00020 -0.98688 D32 -1.06735 -0.00011 -0.00013 -0.00005 -0.00018 -1.06753 D33 3.10796 -0.00011 -0.00014 -0.00006 -0.00021 3.10775 D34 1.03983 -0.00011 -0.00013 -0.00006 -0.00019 1.03964 D35 -3.09720 0.00000 -0.00007 0.00016 0.00009 -3.09711 D36 -1.01259 0.00000 -0.00002 0.00019 0.00017 -1.01242 D37 1.07443 0.00000 -0.00007 0.00019 0.00013 1.07456 D38 -0.98648 0.00000 -0.00008 0.00016 0.00009 -0.98639 D39 1.09814 0.00000 -0.00003 0.00019 0.00016 1.09830 D40 -3.09803 0.00000 -0.00007 0.00020 0.00012 -3.09790 D41 1.09427 0.00000 -0.00008 0.00016 0.00008 1.09435 D42 -3.10429 0.00000 -0.00003 0.00019 0.00016 -3.10414 D43 -1.01727 0.00000 -0.00008 0.00019 0.00012 -1.01716 D44 -3.10769 0.00000 -0.00027 0.00007 -0.00020 -3.10789 D45 -1.02451 0.00000 -0.00028 0.00007 -0.00021 -1.02472 D46 1.08166 0.00000 -0.00027 0.00006 -0.00022 1.08145 D47 1.05864 0.00000 -0.00025 0.00005 -0.00020 1.05844 D48 -3.14137 0.00000 -0.00026 0.00005 -0.00021 -3.14158 D49 -1.03520 0.00000 -0.00025 0.00004 -0.00022 -1.03542 D50 -1.03875 0.00000 -0.00026 0.00007 -0.00019 -1.03894 D51 1.04443 0.00000 -0.00027 0.00007 -0.00020 1.04423 D52 -3.13258 0.00000 -0.00026 0.00005 -0.00021 -3.13279 D53 1.02095 0.00000 0.00007 -0.00008 0.00000 1.02094 D54 -2.12809 0.00000 0.00007 -0.00006 0.00000 -2.12809 D55 3.13114 0.00000 0.00005 -0.00007 -0.00001 3.13113 D56 -0.01790 0.00000 0.00005 -0.00005 0.00000 -0.01790 D57 -1.06091 0.00000 0.00008 -0.00006 0.00002 -1.06089 D58 2.07324 0.00000 0.00008 -0.00005 0.00002 2.07326 D59 3.13473 0.00000 -0.00001 0.00003 0.00002 3.13475 D60 -0.00710 0.00000 0.00002 0.00001 0.00002 -0.00708 D61 0.00022 0.00000 -0.00001 0.00002 0.00001 0.00023 D62 3.14157 0.00000 0.00002 0.00000 0.00001 3.14159 D63 -3.13319 0.00000 0.00001 -0.00002 -0.00001 -3.13320 D64 0.00773 0.00000 0.00000 -0.00003 -0.00003 0.00770 D65 0.00119 0.00000 0.00001 -0.00001 0.00000 0.00119 D66 -3.14108 0.00000 0.00000 -0.00001 -0.00002 -3.14110 D67 -0.00113 0.00000 0.00001 -0.00002 -0.00002 -0.00115 D68 3.14115 0.00000 0.00000 -0.00001 0.00000 3.14114 D69 3.14070 0.00000 -0.00002 0.00000 -0.00002 3.14068 D70 -0.00021 0.00000 -0.00002 0.00002 0.00000 -0.00021 D71 0.00063 0.00000 -0.00001 0.00001 0.00001 0.00064 D72 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D73 3.14154 0.00000 0.00000 0.00000 -0.00001 3.14154 D74 -0.00018 0.00000 0.00001 -0.00001 0.00000 -0.00018 D75 0.00075 0.00000 0.00001 0.00000 0.00000 0.00075 D76 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D77 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D78 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D79 -0.00169 0.00000 -0.00001 0.00000 -0.00001 -0.00170 D80 3.14057 0.00000 0.00000 0.00001 0.00001 3.14058 D81 3.14101 0.00000 -0.00002 0.00000 -0.00002 3.14099 D82 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.177150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3408 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5063 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5236 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1047 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5453 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9234 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8936 -DE/DX = 0.0 ! ! R13 R(9,14) 1.897 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8959 -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) 1.096 -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) 1.0962 -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) 1.0889 -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) 1.395 -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) 1.0993 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0968 -DE/DX = 0.0 ! ! R34 R(29,32) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.994 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.449 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.4964 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.5081 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.6215 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.8028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.568 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.9063 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.4905 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.887 -DE/DX = -0.0007 ! ! A11 A(4,3,9) 103.2643 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 110.0562 -DE/DX = 0.0 ! ! A13 A(3,5,6) 113.033 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.8146 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.5971 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.1992 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.171 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7932 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3522 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.7709 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5962 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4978 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0723 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5206 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6357 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.381 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.0782 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.45 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7485 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3297 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4209 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5451 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.1405 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.41 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5842 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5253 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5067 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2736 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2185 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6311 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8646 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5042 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9571 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9663 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0765 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6043 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1755 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2202 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0432 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0685 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8883 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5456 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8002 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6542 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.9499 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.0669 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5726 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.612 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7638 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6006 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -6.9427 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 176.2102 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) 176.07 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -0.7771 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 100.1082 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -141.5083 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -21.4765 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -82.8559 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 35.5276 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 155.5594 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 80.0 -DE/DX = -0.0023 ! ! D12 D(1,2,3,5) -42.1722 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) -167.4232 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -103.1837 -DE/DX = -0.0011 ! ! D15 D(34,2,3,5) 134.6441 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 9.3932 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 64.5774 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -175.0668 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -55.5872 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -57.4223 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 62.9335 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -177.5869 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -169.9456 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -49.5898 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 69.8898 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 66.7996 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -53.9729 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -172.4677 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -177.2656 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 61.962 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -56.5328 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -61.1548 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.0727 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.578 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -177.4567 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.017 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.5606 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.5211 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.9186 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.5038 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.6973 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.863 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.2855 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.0573 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.7001 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.9748 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.6554 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.9874 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.3126 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.5158 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.8415 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.4837 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 58.4959 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -121.9308 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) 179.4014 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -1.0254 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -60.7856 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.7876 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.6069 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.407 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0127 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) 179.9987 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.5184 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.4429 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0681 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9706 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0647 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9744 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.949 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0118 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0363 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9711 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9972 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0102 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0429 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9792 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9497 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0133 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0969 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9414 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9666 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931630 RMS(Int)= 0.00512057 Iteration 2 RMS(Cart)= 0.00011441 RMS(Int)= 0.00512041 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00512041 Iteration 1 RMS(Cart)= 0.00567867 RMS(Int)= 0.00310309 Iteration 2 RMS(Cart)= 0.00345398 RMS(Int)= 0.00345380 Iteration 3 RMS(Cart)= 0.00209811 RMS(Int)= 0.00394461 Iteration 4 RMS(Cart)= 0.00127347 RMS(Int)= 0.00431077 Iteration 5 RMS(Cart)= 0.00077257 RMS(Int)= 0.00455159 Iteration 6 RMS(Cart)= 0.00046855 RMS(Int)= 0.00470336 Iteration 7 RMS(Cart)= 0.00028412 RMS(Int)= 0.00479727 Iteration 8 RMS(Cart)= 0.00017226 RMS(Int)= 0.00485486 Iteration 9 RMS(Cart)= 0.00010444 RMS(Int)= 0.00489000 Iteration 10 RMS(Cart)= 0.00006331 RMS(Int)= 0.00491139 Iteration 11 RMS(Cart)= 0.00003838 RMS(Int)= 0.00492439 Iteration 12 RMS(Cart)= 0.00002327 RMS(Int)= 0.00493227 Iteration 13 RMS(Cart)= 0.00001411 RMS(Int)= 0.00493706 Iteration 14 RMS(Cart)= 0.00000855 RMS(Int)= 0.00493996 Iteration 15 RMS(Cart)= 0.00000518 RMS(Int)= 0.00494172 Iteration 16 RMS(Cart)= 0.00000314 RMS(Int)= 0.00494279 Iteration 17 RMS(Cart)= 0.00000190 RMS(Int)= 0.00494344 Iteration 18 RMS(Cart)= 0.00000115 RMS(Int)= 0.00494383 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.00494407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045647 0.032358 -0.154800 2 6 0 0.405828 0.814304 0.873195 3 6 0 1.465133 0.580061 1.942965 4 1 0 2.441993 0.911192 1.547301 5 6 0 1.560409 -0.867083 2.476460 6 1 0 1.885343 -1.582818 1.716242 7 1 0 2.273347 -0.929957 3.306693 8 1 0 0.585652 -1.207051 2.845442 9 14 0 1.204175 1.808479 3.399729 10 6 0 -0.408705 1.416266 4.311017 11 1 0 -0.601161 2.132354 5.118679 12 1 0 -1.258845 1.463472 3.620204 13 1 0 -0.400083 0.412051 4.749902 14 6 0 1.141464 3.585036 2.737560 15 1 0 1.027256 4.297299 3.563327 16 1 0 2.061705 3.848005 2.202343 17 1 0 0.303134 3.739744 2.048441 18 6 0 2.674924 1.659846 4.586825 19 6 0 3.987464 1.893915 4.132052 20 6 0 5.085826 1.798978 4.986923 21 6 0 4.897418 1.466006 6.330077 22 6 0 3.607999 1.229542 6.807156 23 6 0 2.514212 1.325248 5.943474 24 1 0 1.519154 1.135353 6.339108 25 1 0 3.452661 0.969471 7.851417 26 1 0 5.750719 1.391521 6.999461 27 1 0 6.087452 1.984919 4.606937 28 1 0 4.161470 2.155914 3.089564 29 6 0 0.692521 -1.232543 -0.655576 30 1 0 0.164135 -2.130739 -0.305512 31 1 0 0.666035 -1.260379 -1.751768 32 1 0 1.737807 -1.319372 -0.347938 33 1 0 -0.806178 0.370025 -0.747068 34 1 0 -0.211325 1.705228 1.001626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340874 0.000000 3 C 2.591435 1.523615 0.000000 4 H 3.067894 2.147038 1.104741 0.000000 5 C 3.166548 2.594336 1.545289 2.191526 0.000000 6 H 3.081245 2.940388 2.214954 2.560953 1.093522 7 H 4.227367 3.528737 2.189319 2.552201 1.096139 8 H 3.290773 2.829836 2.186714 3.101310 1.096301 9 Si 4.139018 2.830038 1.923349 2.401834 2.852711 10 C 4.697357 3.583915 3.133397 4.002462 3.529403 11 H 5.712962 4.558007 4.094429 4.848378 4.544263 12 H 4.242693 3.276983 3.318675 4.277633 3.832470 13 H 4.939529 3.979970 3.374338 4.310823 3.263166 14 C 4.710423 3.419645 3.125063 3.202739 4.479402 15 H 5.742626 4.444574 4.078624 4.187072 5.304373 16 H 4.917294 3.702959 3.332062 3.032915 4.749578 17 H 4.320334 3.154354 3.368229 3.581420 4.794454 18 C 5.660815 4.433372 3.101536 3.139020 3.475795 19 C 6.113953 4.961232 3.588937 3.167833 4.031711 20 C 7.413614 6.308306 4.884758 4.428207 5.083195 21 C 8.224881 7.097652 5.640234 5.404801 5.606184 22 C 7.911538 6.755606 5.354816 5.396942 5.229090 23 C 6.704799 5.514896 4.202374 4.416220 4.211442 24 H 6.749716 5.587377 4.431404 4.885008 4.351034 25 H 8.751311 7.615961 6.245936 6.384883 5.986962 26 H 9.250871 8.150593 6.677789 6.395657 6.566394 27 H 7.936626 6.898696 5.516902 4.878896 5.759076 28 H 5.654678 4.562571 3.326896 2.623835 4.034839 29 C 1.506385 2.570781 3.261115 3.536794 3.270541 30 H 2.171575 3.181359 3.754555 4.227872 3.359431 31 H 2.146242 3.355957 4.204382 4.330543 4.339643 32 H 2.174369 2.796052 2.988382 3.010518 2.865878 33 H 1.091057 2.071616 3.526931 4.013428 4.185965 34 H 2.049842 1.091384 2.227696 2.822827 3.454122 6 7 8 9 10 6 H 0.000000 7 H 1.762472 0.000000 8 H 1.762240 1.771397 0.000000 9 Si 3.846948 2.941227 3.127815 0.000000 10 C 4.581486 3.702273 3.165193 1.893583 0.000000 11 H 5.617988 4.574259 4.210435 2.513747 1.096422 12 H 4.773979 4.278221 3.336783 2.496819 1.096444 13 H 4.290195 3.321306 2.687031 2.519250 1.095966 14 C 5.320071 4.689374 4.825418 1.896986 3.095537 15 H 6.222846 5.379852 5.568504 2.500458 3.304751 16 H 5.455386 4.908493 5.305271 2.515702 4.057436 17 H 5.562680 5.222169 5.018546 2.523418 3.320319 18 C 4.402108 2.916690 3.951781 1.895889 3.105506 19 C 4.726809 3.404947 4.779506 2.879288 4.425661 20 C 5.690078 4.263836 5.820113 4.193625 5.549161 21 C 6.297253 4.665537 6.154612 4.726973 5.677501 22 C 6.065832 4.324115 5.546778 4.210000 4.732809 23 C 5.169315 3.478014 4.441811 2.901784 3.349126 24 H 5.375262 3.745645 4.308594 3.031874 2.812242 25 H 6.827228 5.064892 6.165775 5.057386 5.257776 26 H 7.190287 5.578343 7.119436 5.814034 6.720628 27 H 6.224354 4.973382 6.600101 5.033376 6.527709 28 H 4.587470 3.624190 4.914835 2.993745 4.788060 29 C 2.677878 4.276697 3.502741 5.094615 5.735497 30 H 2.711137 4.351859 3.310497 5.507080 5.849934 31 H 3.690227 5.317956 4.598222 6.020416 6.713930 32 H 2.086146 3.714131 3.396727 4.910521 5.813526 33 H 4.138330 5.254180 4.162990 4.827690 5.180428 34 H 3.964586 4.293149 3.537824 2.786610 3.327841 11 12 13 14 15 11 H 0.000000 12 H 1.767874 0.000000 13 H 1.770839 1.766119 0.000000 14 C 3.288883 3.322887 4.061246 0.000000 15 H 3.123755 3.641438 4.305857 1.096473 0.000000 16 H 4.305732 4.326937 4.935204 1.096565 1.767549 17 H 3.581594 3.176733 4.343495 1.096183 1.769209 18 C 3.352442 4.055547 3.322537 3.078577 3.273915 19 C 4.699550 5.288765 4.672069 3.592244 3.855196 20 C 5.698274 6.498872 5.663475 4.879307 4.973955 21 C 5.669733 6.726291 5.627725 5.612812 5.536179 22 C 4.624181 5.822161 4.578789 5.309779 5.156917 23 C 3.322237 4.433131 3.278972 4.155594 4.087692 24 H 2.641816 3.900946 2.594650 4.372041 4.236134 25 H 5.025299 6.351810 4.977324 6.191474 5.945145 26 H 6.665774 7.781937 6.622102 6.649853 6.523930 27 H 6.709780 7.430587 6.677010 5.524286 5.660548 28 H 5.176921 5.490070 5.158057 3.359573 3.825347 29 C 6.807214 5.418360 5.754795 5.909652 6.963501 30 H 6.941289 5.509489 5.686945 6.548705 7.551991 31 H 7.766561 6.323181 6.797452 6.622548 7.698604 32 H 6.875252 5.698271 5.792786 5.824872 6.881124 33 H 6.128200 4.524776 5.512111 5.125645 6.112648 34 H 4.157467 2.830670 3.969573 2.894336 3.849055 16 17 18 19 20 16 H 0.000000 17 H 1.768609 0.000000 18 C 3.293909 4.049044 0.000000 19 C 3.354220 4.617663 1.408676 0.000000 20 C 4.593224 5.939309 2.447833 1.395069 0.000000 21 C 5.545573 6.679053 2.831251 2.417113 1.396578 22 C 5.518304 6.314160 2.446560 2.782367 2.412774 23 C 4.534879 5.088216 1.406514 2.403145 2.784351 24 H 4.976512 5.164435 2.163653 3.396921 3.871686 25 H 6.490975 7.160201 3.426230 3.869663 3.400094 26 H 6.531117 7.726767 3.918332 3.403455 2.158336 27 H 5.045770 6.563813 3.428034 2.154935 1.087298 28 H 2.838898 4.298745 2.167416 1.088900 2.140516 29 C 5.987849 5.673356 6.307028 6.599452 7.767177 30 H 6.755404 6.326372 6.678889 7.106875 8.226517 31 H 6.608969 6.290828 7.262308 7.456595 8.619987 32 H 5.771536 5.778890 5.840018 5.954534 7.028092 33 H 5.387032 4.516686 6.498625 7.007643 8.344835 34 H 3.346622 2.345153 4.602841 5.240706 6.629569 21 22 23 24 25 21 C 0.000000 22 C 1.395034 0.000000 23 C 2.418459 1.396952 0.000000 24 H 3.394419 2.142712 1.087533 0.000000 25 H 2.156002 1.087313 2.155809 2.460294 0.000000 26 H 1.087081 2.157421 3.405066 4.290434 2.486971 27 H 2.157467 3.399888 3.871632 4.958984 4.301152 28 H 3.393895 3.871044 3.398274 4.310791 4.958357 29 C 8.588520 8.381780 7.308099 7.430737 9.210655 30 H 8.909074 8.587301 7.517749 7.526913 9.325299 31 H 9.521240 9.386695 8.325742 8.481134 10.244935 32 H 7.895401 7.822400 6.868674 7.126715 8.683833 33 H 9.155226 8.791474 7.529993 7.497119 9.614104 34 H 7.385721 6.965464 5.656395 5.639861 7.802934 26 27 28 29 30 26 H 0.000000 27 H 2.487907 0.000000 28 H 4.289208 2.457858 0.000000 29 C 9.543095 8.194594 6.127097 0.000000 30 H 9.847785 8.726768 6.773524 1.099315 0.000000 31 H 10.462820 8.964198 6.879507 1.096866 1.760991 32 H 8.799811 7.374858 5.456022 1.093070 1.771034 33 H 10.200248 8.876676 6.525846 2.196063 2.718510 34 H 8.462766 7.262994 4.866615 3.491956 4.069917 31 32 33 34 31 H 0.000000 32 H 1.767178 0.000000 33 H 2.415584 3.079809 0.000000 34 H 4.140745 3.843000 2.279155 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0699598 0.3200891 0.2963947 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2406208419 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008270 0.000882 -0.003814 Rot= 1.000000 -0.000008 0.000348 0.000012 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) = -796.931426071 A.U. after 12 cycles NFock= 12 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 0.002274399 0.001408198 -0.002049325 2 6 -0.004719434 -0.005295038 0.003632739 3 6 -0.000610402 0.007852916 0.001286089 4 1 0.001264076 -0.005646371 -0.001700824 5 6 0.001390234 0.000809202 -0.001325233 6 1 0.000116680 -0.000131693 0.000237304 7 1 -0.000012080 0.000070437 -0.000027043 8 1 -0.000022688 0.000375357 -0.000149252 9 14 -0.000926677 -0.000501341 0.001068872 10 6 -0.000006322 0.000253880 0.000206564 11 1 -0.000088376 -0.000030048 0.000048236 12 1 0.000024249 0.000002129 -0.000023596 13 1 0.000030641 -0.000001796 -0.000013317 14 6 0.000073024 -0.000055463 -0.000127251 15 1 0.000041052 -0.000064572 0.000018077 16 1 0.000008966 0.000067057 -0.000020578 17 1 0.000071652 0.000073242 0.000083331 18 6 0.000027385 0.000045287 -0.000031817 19 6 -0.000003186 -0.000019521 0.000041954 20 6 0.000016303 -0.000000411 -0.000004276 21 6 -0.000001806 0.000005884 -0.000005412 22 6 -0.000010356 -0.000003253 -0.000008724 23 6 -0.000004715 -0.000014206 0.000020811 24 1 0.000000602 0.000007594 -0.000007733 25 1 -0.000005502 0.000005083 0.000000647 26 1 -0.000004486 0.000003211 0.000001544 27 1 -0.000002542 -0.000003312 0.000005693 28 1 0.000035548 0.000019246 0.000003885 29 6 0.000190508 0.000053705 -0.000258500 30 1 -0.000015836 0.000052127 0.000002041 31 1 0.000011415 -0.000030935 0.000000055 32 1 -0.000182291 0.000033195 -0.000160897 33 1 0.000026831 -0.000001542 -0.000054655 34 1 0.001013134 0.000661755 -0.000689409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852916 RMS 0.001343392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800654 RMS 0.000537529 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 --- 0.00081 0.00096 0.00108 0.00155 0.00219 Eigenvalues --- 0.00331 0.01003 0.01446 0.01954 0.01992 Eigenvalues --- 0.02072 0.02125 0.02142 0.02145 0.02163 Eigenvalues --- 0.02249 0.02485 0.02884 0.03074 0.03197 Eigenvalues --- 0.03327 0.03903 0.04420 0.04798 0.05064 Eigenvalues --- 0.05263 0.05279 0.05502 0.05567 0.05673 Eigenvalues --- 0.06868 0.07158 0.08519 0.09404 0.12786 Eigenvalues --- 0.13195 0.13877 0.14487 0.15142 0.15326 Eigenvalues --- 0.15884 0.15894 0.15983 0.16000 0.16002 Eigenvalues --- 0.16007 0.16012 0.16036 0.16048 0.16252 Eigenvalues --- 0.16299 0.16627 0.16706 0.17235 0.17570 Eigenvalues --- 0.18475 0.19690 0.19775 0.20036 0.20446 Eigenvalues --- 0.21595 0.22012 0.22033 0.23463 0.25397 Eigenvalues --- 0.28675 0.32063 0.33039 0.33746 0.33835 Eigenvalues --- 0.33886 0.34068 0.34084 0.34088 0.34098 Eigenvalues --- 0.34123 0.34219 0.34285 0.34415 0.34586 Eigenvalues --- 0.34745 0.34778 0.34998 0.35105 0.35125 Eigenvalues --- 0.35128 0.35153 0.35357 0.41345 0.41411 Eigenvalues --- 0.44654 0.45537 0.46288 0.46337 0.59969 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.81300459D-04 EMin= 8.08436694D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04390751 RMS(Int)= 0.00075614 Iteration 2 RMS(Cart)= 0.00114249 RMS(Int)= 0.00007742 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00007741 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53389 0.00043 0.00000 0.00050 0.00050 2.53438 R2 2.84666 0.00004 0.00000 0.00148 0.00148 2.84813 R3 2.06180 0.00001 0.00000 -0.00004 -0.00004 2.06176 R4 2.87922 0.00021 0.00000 -0.00146 -0.00146 2.87776 R5 2.06242 -0.00011 0.00000 -0.00009 -0.00009 2.06233 R6 2.08766 0.00003 0.00000 0.00021 0.00021 2.08787 R7 2.92017 -0.00140 0.00000 -0.00029 -0.00029 2.91988 R8 3.63460 0.00091 0.00000 0.00267 0.00267 3.63728 R9 2.06646 -0.00004 0.00000 -0.00036 -0.00036 2.06609 R10 2.07140 -0.00003 0.00000 -0.00003 -0.00003 2.07137 R11 2.07171 -0.00015 0.00000 0.00002 0.00002 2.07173 R12 3.57835 0.00010 0.00000 -0.00081 -0.00081 3.57754 R13 3.58478 0.00002 0.00000 0.00036 0.00036 3.58514 R14 3.58271 0.00005 0.00000 0.00002 0.00002 3.58273 R15 2.07194 0.00003 0.00000 -0.00006 -0.00006 2.07188 R16 2.07198 -0.00001 0.00000 -0.00008 -0.00008 2.07190 R17 2.07108 0.00000 0.00000 -0.00005 -0.00005 2.07102 R18 2.07203 -0.00003 0.00000 0.00006 0.00006 2.07209 R19 2.07221 0.00003 0.00000 0.00002 0.00002 2.07223 R20 2.07149 -0.00010 0.00000 -0.00010 -0.00010 2.07139 R21 2.66201 0.00004 0.00000 -0.00002 -0.00002 2.66199 R22 2.65793 0.00001 0.00000 0.00001 0.00001 2.65793 R23 2.63630 0.00000 0.00000 0.00002 0.00002 2.63632 R24 2.05772 0.00001 0.00000 0.00003 0.00003 2.05775 R25 2.63915 -0.00001 0.00000 0.00000 0.00000 2.63915 R26 2.05469 0.00000 0.00000 -0.00002 -0.00002 2.05468 R27 2.63623 0.00000 0.00000 -0.00001 -0.00001 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63986 -0.00001 0.00000 -0.00001 -0.00001 2.63984 R30 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05472 R31 2.05514 -0.00001 0.00000 -0.00005 -0.00005 2.05509 R32 2.07740 -0.00004 0.00000 -0.00020 -0.00020 2.07721 R33 2.07278 0.00000 0.00000 -0.00051 -0.00051 2.07226 R34 2.06560 -0.00022 0.00000 -0.00074 -0.00074 2.06486 A1 2.25131 0.00059 0.00000 0.00897 0.00897 2.26028 A2 2.03243 -0.00026 0.00000 -0.00548 -0.00548 2.02694 A3 1.99839 -0.00034 0.00000 -0.00328 -0.00328 1.99510 A4 2.25931 0.00102 0.00000 0.01385 0.01338 2.27270 A5 1.99805 -0.00025 0.00000 -0.00145 -0.00192 1.99613 A6 2.02198 -0.00062 0.00000 -0.00777 -0.00824 2.01374 A7 1.89360 0.00025 0.00000 0.00019 -0.00031 1.89329 A8 2.01445 -0.00022 0.00000 -0.00092 -0.00097 2.01348 A9 1.91694 0.00087 0.00000 0.00894 0.00887 1.92581 A10 1.92818 -0.00212 0.00000 -0.03174 -0.03173 1.89646 A11 1.77195 0.00205 0.00000 0.03385 0.03379 1.80574 A12 1.92303 -0.00055 0.00000 -0.00603 -0.00595 1.91709 A13 1.97280 0.00049 0.00000 0.00230 0.00230 1.97510 A14 1.93404 -0.00010 0.00000 -0.00078 -0.00078 1.93326 A15 1.93027 -0.00059 0.00000 0.00032 0.00032 1.93060 A16 1.87103 -0.00015 0.00000 -0.00270 -0.00269 1.86834 A17 1.87048 0.00011 0.00000 0.00099 0.00099 1.87147 A18 1.88135 0.00025 0.00000 -0.00027 -0.00027 1.88108 A19 1.92600 0.00023 0.00000 -0.00136 -0.00136 1.92464 A20 1.91584 -0.00005 0.00000 0.00371 0.00371 1.91955 A21 1.89539 -0.00009 0.00000 -0.00128 -0.00128 1.89411 A22 1.91114 -0.00003 0.00000 0.00079 0.00079 1.91193 A23 1.92111 -0.00005 0.00000 0.00092 0.00092 1.92203 A24 1.89402 -0.00002 0.00000 -0.00281 -0.00280 1.89122 A25 1.94845 0.00017 0.00000 0.00090 0.00090 1.94935 A26 1.92655 -0.00006 0.00000 -0.00140 -0.00140 1.92515 A27 1.95606 -0.00008 0.00000 -0.00076 -0.00076 1.95530 A28 1.87538 -0.00003 0.00000 0.00080 0.00080 1.87618 A29 1.88055 -0.00004 0.00000 0.00036 0.00036 1.88092 A30 1.87324 0.00004 0.00000 0.00016 0.00016 1.87340 A31 1.92721 -0.00014 0.00000 -0.00242 -0.00242 1.92479 A32 1.94681 0.00009 0.00000 0.00050 0.00050 1.94731 A33 1.95724 0.00012 0.00000 0.00277 0.00277 1.96001 A34 1.87466 -0.00001 0.00000 -0.00034 -0.00034 1.87432 A35 1.87770 -0.00001 0.00000 -0.00111 -0.00110 1.87660 A36 1.87666 -0.00007 0.00000 0.00049 0.00048 1.87714 A37 2.10325 0.00009 0.00000 0.00008 0.00008 2.10333 A38 2.13407 -0.00006 0.00000 -0.00016 -0.00016 2.13391 A39 2.04585 -0.00003 0.00000 0.00007 0.00007 2.04591 A40 2.12287 0.00001 0.00000 -0.00007 -0.00007 2.12279 A41 2.09203 0.00003 0.00000 0.00006 0.00006 2.09209 A42 2.06829 -0.00004 0.00000 0.00002 0.00002 2.06830 A43 2.09364 0.00000 0.00000 0.00002 0.00002 2.09367 A44 2.09381 0.00000 0.00000 -0.00001 -0.00001 2.09379 A45 2.09573 0.00000 0.00000 -0.00001 -0.00001 2.09572 A46 2.08749 0.00000 0.00000 0.00003 0.00003 2.08752 A47 2.09746 0.00000 0.00000 0.00002 0.00002 2.09748 A48 2.09824 0.00000 0.00000 -0.00005 -0.00005 2.09819 A49 2.09515 0.00001 0.00000 -0.00003 -0.00003 2.09512 A50 2.09559 0.00000 0.00000 0.00002 0.00002 2.09561 A51 2.09244 0.00000 0.00000 0.00001 0.00001 2.09245 A52 2.12137 0.00001 0.00000 -0.00001 -0.00001 2.12136 A53 2.09091 -0.00001 0.00000 -0.00002 -0.00002 2.09089 A54 2.07091 0.00000 0.00000 0.00003 0.00003 2.07094 A55 1.95391 -0.00006 0.00000 0.00189 0.00189 1.95580 A56 1.92109 0.00002 0.00000 -0.00174 -0.00174 1.91935 A57 1.96469 0.00006 0.00000 0.00129 0.00129 1.96598 A58 1.86074 0.00000 0.00000 0.00039 0.00039 1.86114 A59 1.88085 0.00004 0.00000 -0.00056 -0.00056 1.88029 A60 1.87795 -0.00006 0.00000 -0.00142 -0.00142 1.87653 D1 -0.14336 0.00074 0.00000 0.03135 0.03141 -0.11195 D2 3.09743 -0.00122 0.00000 -0.02774 -0.02780 3.06963 D3 3.05093 0.00087 0.00000 0.02620 0.02627 3.07720 D4 0.00854 -0.00108 0.00000 -0.03288 -0.03295 -0.02441 D5 1.74683 0.00006 0.00000 -0.05116 -0.05116 1.69568 D6 -2.47011 0.00003 0.00000 -0.05060 -0.05060 -2.52071 D7 -0.37521 0.00001 0.00000 -0.05275 -0.05276 -0.42796 D8 -1.44661 -0.00007 0.00000 -0.04616 -0.04615 -1.49276 D9 0.61964 -0.00009 0.00000 -0.04560 -0.04560 0.57404 D10 2.71454 -0.00012 0.00000 -0.04775 -0.04775 2.66678 D11 1.48353 -0.00380 0.00000 0.00000 0.00001 1.48353 D12 -0.69061 -0.00103 0.00000 0.04268 0.04271 -0.64790 D13 -2.87704 -0.00085 0.00000 0.04407 0.04409 -2.83295 D14 -1.75839 -0.00180 0.00000 0.06007 0.06002 -1.69837 D15 2.35066 0.00097 0.00000 0.10275 0.10273 2.45339 D16 0.16423 0.00115 0.00000 0.10415 0.10410 0.26834 D17 1.13768 -0.00068 0.00000 0.01661 0.01667 1.15435 D18 -3.04485 -0.00060 0.00000 0.01417 0.01423 -3.03062 D19 -0.95956 -0.00074 0.00000 0.01354 0.01359 -0.94597 D20 -1.01834 0.00089 0.00000 0.04301 0.04296 -0.97538 D21 1.08230 0.00096 0.00000 0.04057 0.04052 1.12283 D22 -3.11559 0.00083 0.00000 0.03994 0.03989 -3.07570 D23 -2.96222 -0.00012 0.00000 0.02295 0.02294 -2.93928 D24 -0.86158 -0.00005 0.00000 0.02051 0.02050 -0.84107 D25 1.22371 -0.00018 0.00000 0.01988 0.01987 1.24358 D26 1.17450 -0.00059 0.00000 -0.01235 -0.01245 1.16205 D27 -0.93341 -0.00068 0.00000 -0.01486 -0.01496 -0.94837 D28 -3.00151 -0.00057 0.00000 -0.01285 -0.01295 -3.01447 D29 -3.10696 0.00104 0.00000 0.00797 0.00810 -3.09886 D30 1.06832 0.00095 0.00000 0.00546 0.00559 1.07391 D31 -0.99979 0.00106 0.00000 0.00747 0.00760 -0.99219 D32 -1.06342 -0.00055 0.00000 -0.01335 -0.01338 -1.07680 D33 3.11186 -0.00064 0.00000 -0.01586 -0.01589 3.09597 D34 1.04375 -0.00053 0.00000 -0.01386 -0.01388 1.02987 D35 -3.09711 -0.00003 0.00000 -0.00223 -0.00222 -3.09934 D36 -1.01242 0.00000 0.00000 -0.00156 -0.00156 -1.01397 D37 1.07456 -0.00004 0.00000 -0.00280 -0.00280 1.07177 D38 -0.98639 0.00004 0.00000 0.00203 0.00202 -0.98437 D39 1.09830 0.00007 0.00000 0.00269 0.00269 1.10099 D40 -3.09790 0.00003 0.00000 0.00145 0.00145 -3.09645 D41 1.09435 -0.00003 0.00000 -0.00037 -0.00037 1.09399 D42 -3.10414 0.00000 0.00000 0.00030 0.00030 -3.10384 D43 -1.01716 -0.00004 0.00000 -0.00094 -0.00094 -1.01810 D44 -3.10789 0.00015 0.00000 0.01638 0.01638 -3.09151 D45 -1.02471 0.00011 0.00000 0.01468 0.01468 -1.01004 D46 1.08145 0.00018 0.00000 0.01760 0.01760 1.09905 D47 1.05843 -0.00009 0.00000 0.01521 0.01521 1.07364 D48 -3.14158 -0.00013 0.00000 0.01351 0.01351 -3.12807 D49 -1.03542 -0.00007 0.00000 0.01643 0.01643 -1.01899 D50 -1.03894 0.00000 0.00000 0.01531 0.01531 -1.02363 D51 1.04423 -0.00004 0.00000 0.01361 0.01361 1.05785 D52 -3.13279 0.00003 0.00000 0.01653 0.01654 -3.11626 D53 1.02094 -0.00009 0.00000 -0.00130 -0.00129 1.01965 D54 -2.12809 -0.00009 0.00000 -0.00240 -0.00240 -2.13049 D55 3.13113 0.00010 0.00000 -0.00320 -0.00320 3.12793 D56 -0.01790 0.00010 0.00000 -0.00431 -0.00431 -0.02221 D57 -1.06089 0.00003 0.00000 -0.00341 -0.00341 -1.06430 D58 2.07326 0.00003 0.00000 -0.00452 -0.00452 2.06874 D59 3.13475 0.00000 0.00000 -0.00113 -0.00113 3.13362 D60 -0.00708 0.00001 0.00000 -0.00125 -0.00125 -0.00833 D61 0.00023 0.00000 0.00000 -0.00008 -0.00008 0.00015 D62 3.14159 0.00001 0.00000 -0.00020 -0.00020 3.14139 D63 -3.13320 0.00000 0.00000 0.00122 0.00122 -3.13197 D64 0.00770 0.00000 0.00000 0.00106 0.00106 0.00876 D65 0.00119 0.00000 0.00000 0.00015 0.00015 0.00134 D66 -3.14110 0.00000 0.00000 -0.00002 -0.00002 -3.14111 D67 -0.00115 0.00000 0.00000 -0.00005 -0.00005 -0.00120 D68 3.14114 0.00000 0.00000 0.00003 0.00003 3.14117 D69 3.14068 -0.00001 0.00000 0.00006 0.00006 3.14075 D70 -0.00021 -0.00001 0.00000 0.00014 0.00014 -0.00007 D71 0.00064 0.00000 0.00000 0.00011 0.00011 0.00076 D72 -3.14108 0.00000 0.00000 0.00022 0.00022 -3.14086 D73 3.14154 0.00000 0.00000 0.00004 0.00004 3.14157 D74 -0.00018 0.00000 0.00000 0.00014 0.00014 -0.00004 D75 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00071 D76 3.14124 0.00000 0.00000 0.00009 0.00009 3.14133 D77 -3.14072 0.00000 0.00000 -0.00015 -0.00015 -3.14086 D78 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D79 -0.00170 0.00000 0.00000 -0.00009 -0.00009 -0.00179 D80 3.14058 0.00000 0.00000 0.00008 0.00008 3.14066 D81 3.14099 0.00000 0.00000 -0.00022 -0.00022 3.14077 D82 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.199232 0.001800 NO RMS Displacement 0.043756 0.001200 NO Predicted change in Energy=-2.552855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043051 0.029045 -0.157279 2 6 0 0.426721 0.822073 0.853934 3 6 0 1.486041 0.605099 1.926227 4 1 0 2.465180 0.915125 1.518958 5 6 0 1.606209 -0.841861 2.454725 6 1 0 1.962885 -1.547366 1.699467 7 1 0 2.306324 -0.891234 3.296678 8 1 0 0.633845 -1.206457 2.806116 9 14 0 1.208228 1.816458 3.395969 10 6 0 -0.407134 1.401457 4.291743 11 1 0 -0.610023 2.104711 5.108042 12 1 0 -1.252304 1.452232 3.595178 13 1 0 -0.393979 0.391141 4.716207 14 6 0 1.140577 3.602610 2.760074 15 1 0 1.033528 4.300849 3.598716 16 1 0 2.056912 3.874162 2.222421 17 1 0 0.296726 3.770671 2.080974 18 6 0 2.673764 1.662369 4.588818 19 6 0 3.987404 1.907745 4.143311 20 6 0 5.081685 1.810318 5.003138 21 6 0 4.887909 1.463441 6.342000 22 6 0 3.597275 1.215506 6.809863 23 6 0 2.507615 1.313723 5.941271 24 1 0 1.511500 1.114797 6.329668 25 1 0 3.437772 0.944656 7.850747 26 1 0 5.737989 1.387170 7.015267 27 1 0 6.084304 2.005219 4.630360 28 1 0 4.165572 2.180629 3.104308 29 6 0 0.631059 -1.276326 -0.628239 30 1 0 0.090793 -2.142999 -0.221724 31 1 0 0.560606 -1.346485 -1.720317 32 1 0 1.684495 -1.384627 -0.358994 33 1 0 -0.791649 0.389285 -0.760490 34 1 0 -0.136295 1.753507 0.934325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341137 0.000000 3 C 2.599049 1.522843 0.000000 4 H 3.075974 2.146214 1.104852 0.000000 5 C 3.166150 2.592759 1.545136 2.168062 0.000000 6 H 3.101345 2.947705 2.216282 2.519671 1.093329 7 H 4.230737 3.526376 2.188610 2.539381 1.096122 8 H 3.264539 2.822915 2.186819 3.084100 1.096311 9 Si 4.144642 2.839278 1.924763 2.432180 2.847980 10 C 4.677604 3.584624 3.132725 4.021821 3.529967 11 H 5.697236 4.562612 4.094663 4.873757 4.542474 12 H 4.217149 3.275766 3.316861 4.291720 3.838567 13 H 4.906422 3.971952 3.371089 4.321082 3.261188 14 C 4.741928 3.445918 3.130451 3.243073 4.479217 15 H 5.773808 4.472575 4.081735 4.223523 5.299448 16 H 4.950105 3.720958 3.331726 3.068785 4.743203 17 H 4.367366 3.196365 3.385153 3.629352 4.809354 18 C 5.666908 4.438994 3.101274 3.166374 3.459075 19 C 6.130458 4.967610 3.587362 3.192129 4.010206 20 C 7.429042 6.313574 4.883502 4.448255 5.060375 21 C 8.232300 7.101579 5.639903 5.425127 5.585238 22 C 7.910832 6.758720 5.355353 5.418998 5.211942 23 C 6.701999 5.518410 4.203135 4.440443 4.197033 24 H 6.739116 5.589821 4.432915 4.908391 4.341966 25 H 8.745911 7.618192 6.246958 6.406119 5.971878 26 H 9.258630 8.154197 6.677501 6.414321 6.545130 27 H 7.957606 6.904309 5.515133 4.895629 5.735207 28 H 5.680004 4.570434 3.324162 2.646917 4.013445 29 C 1.507167 2.577183 3.285735 3.574481 3.262567 30 H 2.173524 3.171993 3.756654 4.244974 3.339584 31 H 2.145468 3.368581 4.238206 4.385793 4.333463 32 H 2.175659 2.814732 3.036549 3.070022 2.866659 33 H 1.091037 2.068356 3.528866 4.009904 4.195599 34 H 2.048789 1.091338 2.221415 2.795059 3.476186 6 7 8 9 10 6 H 0.000000 7 H 1.760552 0.000000 8 H 1.762736 1.771216 0.000000 9 Si 3.842257 2.923571 3.133027 0.000000 10 C 4.586114 3.689098 3.176782 1.893154 0.000000 11 H 5.619244 4.556513 4.220178 2.514025 1.096391 12 H 4.788397 4.271390 3.353924 2.495308 1.096400 13 H 4.291076 3.309258 2.693917 2.518258 1.095938 14 C 5.321967 4.673494 4.835910 1.897177 3.096207 15 H 6.218719 5.354340 5.578385 2.498765 3.310931 16 H 5.447503 4.891342 5.308343 2.516272 4.058064 17 H 5.585977 5.220131 5.040960 2.525667 3.316036 18 C 4.376768 2.885399 3.945816 1.895898 3.106165 19 C 4.691358 3.372996 4.767883 2.879352 4.426095 20 C 5.649353 4.232377 5.806128 4.193649 5.549809 21 C 6.258900 4.634982 6.142304 4.726920 5.678457 22 C 6.034968 4.295041 5.538756 4.209912 4.734005 23 C 5.145432 3.449091 4.437514 2.901674 3.350284 24 H 5.360002 3.722222 4.309747 3.031649 2.813622 25 H 6.798802 5.038870 6.159350 5.057267 5.259133 26 H 7.149870 5.549356 7.106063 5.813978 6.721631 27 H 6.180379 4.943812 6.584090 5.033435 6.528243 28 H 4.552291 3.595851 4.902486 2.993922 4.788189 29 C 2.695448 4.284832 3.435067 5.108101 5.696894 30 H 2.747814 4.342194 3.215561 5.478473 5.760424 31 H 3.701576 5.331512 4.529190 6.049794 6.680761 32 H 2.083566 3.740862 3.339690 4.957169 5.810898 33 H 4.170068 5.262868 4.159219 4.828300 5.166953 34 H 3.985946 4.306014 3.585820 2.805601 3.386672 11 12 13 14 15 11 H 0.000000 12 H 1.768335 0.000000 13 H 1.771025 1.766165 0.000000 14 C 3.289568 3.323764 4.061385 0.000000 15 H 3.130870 3.652350 4.309568 1.096503 0.000000 16 H 4.309328 4.324479 4.935308 1.096577 1.767361 17 H 3.572220 3.172927 4.340823 1.096132 1.768476 18 C 3.353882 4.055304 3.323146 3.075631 3.260714 19 C 4.701684 5.287956 4.671703 3.590311 3.840431 20 C 5.700282 6.498461 5.663858 4.876062 4.956079 21 C 5.671079 6.726617 5.629509 5.607918 5.516588 22 C 4.624743 5.823114 4.581821 5.304190 5.138444 23 C 3.322590 4.433997 3.281949 4.150641 4.072274 24 H 2.640675 3.902552 2.599574 4.366784 4.223445 25 H 5.025217 6.353291 4.981369 6.185207 5.926566 26 H 6.667056 7.782379 6.624106 6.644625 6.503407 27 H 6.712086 7.429887 6.676883 5.521781 5.643097 28 H 5.179481 5.488615 5.156548 3.360227 3.814377 29 C 6.773228 5.369297 5.691595 5.961904 7.009566 30 H 6.851320 5.412794 5.571358 6.557834 7.550343 31 H 7.740000 6.274866 6.734940 6.701031 7.772268 32 H 6.879591 5.684016 5.764639 5.907366 6.957864 33 H 6.116808 4.507095 5.491116 5.143280 6.134678 34 H 4.215171 2.901100 4.028035 2.895331 3.867352 16 17 18 19 20 16 H 0.000000 17 H 1.768890 0.000000 18 C 3.297328 4.047781 0.000000 19 C 3.359079 4.620046 1.408664 0.000000 20 C 4.597944 5.939516 2.447781 1.395079 0.000000 21 C 5.549509 6.675224 2.831193 2.417136 1.396576 22 C 5.521394 6.307526 2.446548 2.782425 2.412784 23 C 4.537491 5.081980 1.406516 2.403184 2.784337 24 H 4.978057 5.155652 2.163620 3.396914 3.871647 25 H 6.493599 7.151420 3.426222 3.869718 3.400103 26 H 6.535046 7.722413 3.918272 3.403480 2.158345 27 H 5.050842 6.565992 3.427981 2.154927 1.087288 28 H 2.844684 4.306206 2.167453 1.088916 2.140548 29 C 6.056967 5.737926 6.326632 6.646131 7.813312 30 H 6.785698 6.349513 6.655365 7.116575 8.236316 31 H 6.711130 6.380025 7.302317 7.530942 8.695424 32 H 5.870031 5.869961 5.894378 6.034390 7.106408 33 H 5.399669 4.548873 6.499610 7.013725 8.350736 34 H 3.311575 2.360351 4.610863 5.227454 6.617082 21 22 23 24 25 21 C 0.000000 22 C 1.395028 0.000000 23 C 2.418429 1.396946 0.000000 24 H 3.394384 2.142706 1.087506 0.000000 25 H 2.156004 1.087309 2.155806 2.460315 0.000000 26 H 1.087079 2.157386 3.405022 4.290389 2.486935 27 H 2.157451 3.399881 3.871609 4.958935 4.301142 28 H 3.393932 3.871118 3.398339 4.310805 4.958428 29 C 8.614600 8.386479 7.306729 7.409799 9.203456 30 H 8.893886 8.545068 7.468097 7.453347 9.268261 31 H 9.571948 9.410054 8.340713 8.471385 10.253422 32 H 7.954664 7.862056 6.903040 7.142496 8.712025 33 H 9.157323 8.789513 7.526841 7.490074 9.609882 34 H 7.387131 6.982187 5.679188 5.677403 7.827202 26 27 28 29 30 26 H 0.000000 27 H 2.487911 0.000000 28 H 4.289250 2.457872 0.000000 29 C 9.570691 8.255864 6.194774 0.000000 30 H 9.834986 8.756290 6.808823 1.099210 0.000000 31 H 10.516111 9.059595 6.979492 1.096594 1.760948 32 H 8.859650 7.466126 5.555291 1.092679 1.770269 33 H 10.202663 8.885451 6.536025 2.194505 2.735221 34 H 8.462817 7.240158 4.837078 3.494329 4.070722 31 32 33 34 31 H 0.000000 32 H 1.765724 0.000000 33 H 2.400575 3.072337 0.000000 34 H 4.140380 3.851732 2.272221 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0727698 0.3192766 0.2959170 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9416865258 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004503 0.003575 -0.002496 Rot= 1.000000 -0.000114 0.000308 -0.000101 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) = -796.931684821 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 0.001498582 0.000873512 -0.001416787 2 6 -0.002182453 -0.002027334 0.001993417 3 6 0.000410147 0.003092944 0.000223453 4 1 0.000279071 -0.001974929 -0.000759802 5 6 -0.000023068 -0.000106852 -0.000003662 6 1 0.000042373 0.000077322 -0.000091343 7 1 -0.000033154 0.000022527 -0.000004259 8 1 0.000024834 -0.000027001 -0.000003511 9 14 -0.000016706 -0.000013064 -0.000086287 10 6 -0.000006112 0.000002198 -0.000007934 11 1 0.000004406 0.000002311 -0.000003076 12 1 -0.000020040 0.000012442 0.000015753 13 1 -0.000003795 0.000002771 0.000008728 14 6 -0.000016165 0.000018553 0.000006493 15 1 0.000010667 0.000010054 -0.000003981 16 1 0.000001659 -0.000009326 -0.000008479 17 1 -0.000020054 -0.000057411 -0.000037069 18 6 0.000009445 0.000022926 0.000016389 19 6 0.000005391 -0.000004710 -0.000005286 20 6 -0.000002791 0.000008462 0.000001685 21 6 -0.000003363 0.000011235 0.000010670 22 6 -0.000006673 0.000007440 -0.000000267 23 6 0.000010632 0.000010348 0.000003915 24 1 -0.000021927 -0.000014207 0.000000385 25 1 -0.000003370 -0.000001721 0.000001314 26 1 -0.000000615 -0.000004425 -0.000001409 27 1 0.000002835 -0.000003126 0.000003415 28 1 0.000002026 -0.000012200 0.000002071 29 6 -0.000067383 -0.000060030 0.000024660 30 1 0.000020487 0.000038215 0.000034297 31 1 -0.000027504 -0.000003996 0.000004382 32 1 0.000021902 -0.000010227 0.000052036 33 1 0.000041681 0.000025160 -0.000035309 34 1 0.000069037 0.000092140 0.000065399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003092944 RMS 0.000562632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598318 RMS 0.000197372 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= -2.59D-04 DEPred=-2.55D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.1387D+00 7.3579D-01 Trust test= 1.01D+00 RLast= 2.45D-01 DXMaxT set to 7.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00096 0.00109 0.00155 0.00217 Eigenvalues --- 0.00333 0.00961 0.01447 0.01959 0.01997 Eigenvalues --- 0.02072 0.02125 0.02142 0.02145 0.02163 Eigenvalues --- 0.02249 0.02485 0.02898 0.03079 0.03179 Eigenvalues --- 0.03364 0.03870 0.04454 0.04804 0.05049 Eigenvalues --- 0.05254 0.05256 0.05500 0.05573 0.05687 Eigenvalues --- 0.06860 0.07153 0.08525 0.09401 0.12805 Eigenvalues --- 0.13209 0.13880 0.14504 0.15143 0.15327 Eigenvalues --- 0.15886 0.15898 0.15983 0.16000 0.16003 Eigenvalues --- 0.16007 0.16012 0.16037 0.16050 0.16270 Eigenvalues --- 0.16316 0.16628 0.16711 0.17285 0.17606 Eigenvalues --- 0.18501 0.19687 0.19775 0.20039 0.20439 Eigenvalues --- 0.21594 0.22012 0.22033 0.23464 0.25424 Eigenvalues --- 0.28669 0.32069 0.33113 0.33746 0.33839 Eigenvalues --- 0.33887 0.34068 0.34084 0.34088 0.34098 Eigenvalues --- 0.34123 0.34222 0.34291 0.34413 0.34586 Eigenvalues --- 0.34749 0.34778 0.34998 0.35106 0.35125 Eigenvalues --- 0.35128 0.35153 0.35401 0.41345 0.41411 Eigenvalues --- 0.44654 0.45537 0.46288 0.46337 0.59960 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.92026099D-06 EMin= 8.10755572D-04 Quartic linear search produced a step of 0.08120. Iteration 1 RMS(Cart)= 0.00767826 RMS(Int)= 0.00004532 Iteration 2 RMS(Cart)= 0.00005906 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53438 0.00007 0.00004 0.00008 0.00012 2.53450 R2 2.84813 -0.00004 0.00012 0.00019 0.00031 2.84844 R3 2.06176 0.00000 0.00000 -0.00010 -0.00010 2.06166 R4 2.87776 -0.00020 -0.00012 -0.00047 -0.00059 2.87716 R5 2.06233 0.00005 -0.00001 0.00010 0.00009 2.06242 R6 2.08787 -0.00003 0.00002 -0.00002 -0.00001 2.08786 R7 2.91988 -0.00001 -0.00002 0.00032 0.00030 2.92018 R8 3.63728 -0.00007 0.00022 -0.00088 -0.00066 3.63661 R9 2.06609 0.00003 -0.00003 -0.00003 -0.00006 2.06603 R10 2.07137 -0.00003 0.00000 -0.00003 -0.00003 2.07134 R11 2.07173 -0.00001 0.00000 -0.00008 -0.00008 2.07165 R12 3.57754 0.00003 -0.00007 0.00006 -0.00001 3.57754 R13 3.58514 -0.00002 0.00003 -0.00005 -0.00002 3.58512 R14 3.58273 0.00002 0.00000 0.00009 0.00009 3.58282 R15 2.07188 0.00000 0.00000 0.00005 0.00004 2.07192 R16 2.07190 0.00000 -0.00001 0.00000 -0.00001 2.07189 R17 2.07102 0.00000 0.00000 -0.00001 -0.00002 2.07101 R18 2.07209 0.00001 0.00000 -0.00002 -0.00002 2.07207 R19 2.07223 0.00000 0.00000 -0.00001 -0.00001 2.07222 R20 2.07139 0.00003 -0.00001 0.00009 0.00008 2.07147 R21 2.66199 0.00001 0.00000 0.00003 0.00002 2.66201 R22 2.65793 0.00001 0.00000 0.00000 0.00000 2.65793 R23 2.63632 0.00001 0.00000 -0.00001 0.00000 2.63631 R24 2.05775 0.00000 0.00000 -0.00002 -0.00002 2.05774 R25 2.63915 0.00000 0.00000 0.00002 0.00001 2.63916 R26 2.05468 0.00000 0.00000 0.00001 0.00001 2.05469 R27 2.63622 0.00000 0.00000 0.00002 0.00002 2.63624 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00000 -0.00001 -0.00001 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05509 0.00002 0.00000 0.00007 0.00006 2.05515 R32 2.07721 -0.00003 -0.00002 -0.00018 -0.00020 2.07700 R33 2.07226 0.00000 -0.00004 -0.00019 -0.00024 2.07203 R34 2.06486 0.00003 -0.00006 0.00029 0.00023 2.06509 A1 2.26028 -0.00008 0.00073 -0.00055 0.00018 2.26046 A2 2.02694 0.00003 -0.00045 -0.00002 -0.00047 2.02648 A3 1.99510 0.00004 -0.00027 0.00071 0.00044 1.99554 A4 2.27270 0.00001 0.00109 0.00017 0.00120 2.27390 A5 1.99613 0.00014 -0.00016 0.00064 0.00043 1.99657 A6 2.01374 -0.00012 -0.00067 -0.00068 -0.00139 2.01235 A7 1.89329 0.00003 -0.00003 -0.00144 -0.00151 1.89178 A8 2.01348 -0.00022 -0.00008 -0.00011 -0.00020 2.01329 A9 1.92581 0.00010 0.00072 -0.00037 0.00035 1.92616 A10 1.89646 -0.00059 -0.00258 -0.00043 -0.00301 1.89344 A11 1.80574 0.00058 0.00274 0.00061 0.00336 1.80910 A12 1.91709 0.00016 -0.00048 0.00176 0.00129 1.91838 A13 1.97510 -0.00019 0.00019 -0.00160 -0.00142 1.97368 A14 1.93326 0.00000 -0.00006 0.00001 -0.00005 1.93321 A15 1.93060 0.00009 0.00003 0.00066 0.00069 1.93128 A16 1.86834 0.00008 -0.00022 0.00022 0.00000 1.86834 A17 1.87147 0.00005 0.00008 0.00067 0.00075 1.87221 A18 1.88108 -0.00002 -0.00002 0.00011 0.00009 1.88117 A19 1.92464 0.00006 -0.00011 0.00070 0.00059 1.92522 A20 1.91955 -0.00007 0.00030 -0.00100 -0.00070 1.91886 A21 1.89411 0.00000 -0.00010 0.00006 -0.00004 1.89407 A22 1.91193 -0.00001 0.00006 -0.00070 -0.00064 1.91129 A23 1.92203 -0.00004 0.00008 -0.00041 -0.00033 1.92170 A24 1.89122 0.00007 -0.00023 0.00136 0.00113 1.89235 A25 1.94935 -0.00002 0.00007 -0.00080 -0.00072 1.94863 A26 1.92515 0.00004 -0.00011 0.00037 0.00026 1.92541 A27 1.95530 0.00001 -0.00006 0.00053 0.00047 1.95577 A28 1.87618 -0.00001 0.00007 -0.00020 -0.00013 1.87605 A29 1.88092 0.00000 0.00003 -0.00014 -0.00011 1.88080 A30 1.87340 -0.00001 0.00001 0.00023 0.00024 1.87365 A31 1.92479 0.00003 -0.00020 0.00087 0.00068 1.92546 A32 1.94731 0.00000 0.00004 0.00021 0.00025 1.94757 A33 1.96001 -0.00008 0.00022 -0.00141 -0.00119 1.95882 A34 1.87432 0.00000 -0.00003 0.00022 0.00019 1.87452 A35 1.87660 0.00004 -0.00009 0.00024 0.00015 1.87675 A36 1.87714 0.00003 0.00004 -0.00008 -0.00004 1.87710 A37 2.10333 0.00003 0.00001 0.00014 0.00014 2.10347 A38 2.13391 -0.00003 -0.00001 -0.00015 -0.00017 2.13375 A39 2.04591 0.00000 0.00001 0.00003 0.00003 2.04594 A40 2.12279 0.00000 -0.00001 -0.00002 -0.00003 2.12276 A41 2.09209 0.00000 0.00000 -0.00002 -0.00002 2.09207 A42 2.06830 0.00000 0.00000 0.00005 0.00005 2.06835 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09379 0.00000 0.00000 0.00003 0.00003 2.09382 A45 2.09572 0.00000 0.00000 -0.00003 -0.00003 2.09569 A46 2.08752 0.00000 0.00000 0.00001 0.00001 2.08753 A47 2.09748 0.00000 0.00000 -0.00004 -0.00004 2.09744 A48 2.09819 0.00000 0.00000 0.00003 0.00003 2.09822 A49 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A50 2.09561 0.00000 0.00000 0.00002 0.00002 2.09563 A51 2.09245 0.00000 0.00000 -0.00001 -0.00001 2.09244 A52 2.12136 0.00000 0.00000 -0.00001 -0.00001 2.12135 A53 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A54 2.07094 0.00000 0.00000 0.00001 0.00001 2.07095 A55 1.95580 -0.00005 0.00015 -0.00032 -0.00017 1.95563 A56 1.91935 0.00000 -0.00014 0.00049 0.00035 1.91970 A57 1.96598 -0.00001 0.00010 -0.00054 -0.00043 1.96555 A58 1.86114 0.00003 0.00003 0.00062 0.00065 1.86179 A59 1.88029 0.00000 -0.00005 -0.00066 -0.00071 1.87958 A60 1.87653 0.00004 -0.00012 0.00049 0.00037 1.87690 D1 -0.11195 0.00054 0.00255 0.00798 0.01054 -0.10141 D2 3.06963 -0.00031 -0.00226 0.00381 0.00155 3.07117 D3 3.07720 0.00050 0.00213 0.00412 0.00626 3.08346 D4 -0.02441 -0.00035 -0.00268 -0.00005 -0.00273 -0.02714 D5 1.69568 -0.00005 -0.00415 -0.01975 -0.02391 1.67177 D6 -2.52071 -0.00004 -0.00411 -0.01886 -0.02297 -2.54368 D7 -0.42796 0.00000 -0.00428 -0.01825 -0.02254 -0.45050 D8 -1.49276 0.00000 -0.00375 -0.01596 -0.01971 -1.51247 D9 0.57404 0.00000 -0.00370 -0.01507 -0.01877 0.55526 D10 2.66678 0.00004 -0.00388 -0.01447 -0.01834 2.64844 D11 1.48353 -0.00160 0.00000 0.00000 0.00000 1.48353 D12 -0.64790 -0.00071 0.00347 0.00175 0.00522 -0.64267 D13 -2.83295 -0.00084 0.00358 -0.00024 0.00334 -2.82961 D14 -1.69837 -0.00074 0.00487 0.00423 0.00910 -1.68927 D15 2.45339 0.00015 0.00834 0.00598 0.01432 2.46771 D16 0.26834 0.00002 0.00845 0.00398 0.01243 0.28077 D17 1.15435 -0.00020 0.00135 0.00486 0.00622 1.16057 D18 -3.03062 -0.00023 0.00116 0.00405 0.00521 -3.02541 D19 -0.94597 -0.00020 0.00110 0.00463 0.00574 -0.94023 D20 -0.97538 0.00036 0.00349 0.00716 0.01064 -0.96474 D21 1.12283 0.00033 0.00329 0.00635 0.00964 1.13246 D22 -3.07570 0.00036 0.00324 0.00693 0.01016 -3.06554 D23 -2.93928 -0.00009 0.00186 0.00575 0.00762 -2.93166 D24 -0.84107 -0.00013 0.00166 0.00495 0.00661 -0.83446 D25 1.24358 -0.00009 0.00161 0.00552 0.00714 1.25072 D26 1.16205 -0.00015 -0.00101 0.00303 0.00201 1.16406 D27 -0.94837 -0.00013 -0.00121 0.00410 0.00288 -0.94549 D28 -3.01447 -0.00016 -0.00105 0.00300 0.00194 -3.01253 D29 -3.09886 0.00024 0.00066 0.00152 0.00219 -3.09667 D30 1.07391 0.00026 0.00045 0.00259 0.00306 1.07697 D31 -0.99219 0.00023 0.00062 0.00149 0.00212 -0.99007 D32 -1.07680 -0.00007 -0.00109 0.00212 0.00103 -1.07577 D33 3.09597 -0.00004 -0.00129 0.00319 0.00189 3.09786 D34 1.02987 -0.00008 -0.00113 0.00208 0.00095 1.03083 D35 -3.09934 0.00002 -0.00018 -0.00299 -0.00317 -3.10251 D36 -1.01397 0.00001 -0.00013 -0.00351 -0.00363 -1.01761 D37 1.07177 0.00003 -0.00023 -0.00262 -0.00285 1.06892 D38 -0.98437 -0.00004 0.00016 -0.00424 -0.00408 -0.98844 D39 1.10099 -0.00005 0.00022 -0.00475 -0.00453 1.09646 D40 -3.09645 -0.00003 0.00012 -0.00386 -0.00375 -3.10020 D41 1.09399 0.00001 -0.00003 -0.00326 -0.00329 1.09070 D42 -3.10384 0.00000 0.00002 -0.00377 -0.00375 -3.10758 D43 -1.01810 0.00002 -0.00008 -0.00288 -0.00296 -1.02105 D44 -3.09151 0.00000 0.00133 -0.00120 0.00013 -3.09137 D45 -1.01004 0.00002 0.00119 -0.00021 0.00098 -1.00905 D46 1.09905 -0.00001 0.00143 -0.00116 0.00027 1.09932 D47 1.07364 -0.00002 0.00123 -0.00098 0.00026 1.07390 D48 -3.12807 0.00000 0.00110 0.00001 0.00111 -3.12696 D49 -1.01899 -0.00003 0.00133 -0.00094 0.00039 -1.01859 D50 -1.02363 0.00000 0.00124 -0.00089 0.00035 -1.02327 D51 1.05785 0.00002 0.00111 0.00010 0.00120 1.05905 D52 -3.11626 -0.00001 0.00134 -0.00085 0.00049 -3.11576 D53 1.01965 -0.00004 -0.00011 -0.00099 -0.00109 1.01855 D54 -2.13049 -0.00003 -0.00020 -0.00002 -0.00022 -2.13071 D55 3.12793 0.00001 -0.00026 -0.00034 -0.00060 3.12733 D56 -0.02221 0.00003 -0.00035 0.00063 0.00028 -0.02193 D57 -1.06430 0.00001 -0.00028 -0.00060 -0.00088 -1.06519 D58 2.06874 0.00002 -0.00037 0.00036 0.00000 2.06874 D59 3.13362 0.00001 -0.00009 0.00048 0.00039 3.13401 D60 -0.00833 0.00000 -0.00010 0.00043 0.00033 -0.00800 D61 0.00015 0.00000 -0.00001 -0.00044 -0.00044 -0.00029 D62 3.14139 -0.00001 -0.00002 -0.00048 -0.00050 3.14089 D63 -3.13197 -0.00001 0.00010 -0.00079 -0.00069 -3.13266 D64 0.00876 0.00000 0.00009 -0.00020 -0.00012 0.00864 D65 0.00134 0.00000 0.00001 0.00015 0.00016 0.00150 D66 -3.14111 0.00001 0.00000 0.00073 0.00073 -3.14038 D67 -0.00120 0.00000 0.00000 0.00042 0.00041 -0.00078 D68 3.14117 0.00000 0.00000 0.00007 0.00007 3.14124 D69 3.14075 0.00001 0.00001 0.00046 0.00047 3.14122 D70 -0.00007 0.00000 0.00001 0.00012 0.00013 0.00006 D71 0.00076 0.00000 0.00001 -0.00009 -0.00009 0.00067 D72 -3.14086 -0.00001 0.00002 -0.00041 -0.00039 -3.14125 D73 3.14157 0.00001 0.00000 0.00025 0.00026 -3.14136 D74 -0.00004 0.00000 0.00001 -0.00006 -0.00005 -0.00009 D75 0.00071 0.00000 0.00000 -0.00019 -0.00019 0.00051 D76 3.14133 -0.00001 0.00001 -0.00031 -0.00031 3.14102 D77 -3.14086 0.00001 -0.00001 0.00012 0.00011 -3.14075 D78 -0.00024 0.00000 0.00000 0.00000 -0.00001 -0.00025 D79 -0.00179 0.00000 -0.00001 0.00016 0.00015 -0.00164 D80 3.14066 -0.00001 0.00001 -0.00042 -0.00041 3.14024 D81 3.14077 0.00001 -0.00002 0.00029 0.00027 3.14104 D82 0.00003 0.00000 0.00000 -0.00029 -0.00030 -0.00027 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.045003 0.001800 NO RMS Displacement 0.007679 0.001200 NO Predicted change in Energy=-5.478888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046796 0.033293 -0.159937 2 6 0 0.431877 0.825502 0.851463 3 6 0 1.488858 0.607335 1.925376 4 1 0 2.468594 0.915033 1.517786 5 6 0 1.609599 -0.841011 2.450398 6 1 0 1.974834 -1.541784 1.694874 7 1 0 2.303802 -0.890797 3.297186 8 1 0 0.636089 -1.210411 2.793371 9 14 0 1.208674 1.816467 3.396042 10 6 0 -0.406352 1.399038 4.291287 11 1 0 -0.607791 2.099912 5.110017 12 1 0 -1.252136 1.453020 3.595716 13 1 0 -0.393748 0.387429 4.712653 14 6 0 1.137467 3.602650 2.760658 15 1 0 1.029167 4.301007 3.599027 16 1 0 2.052744 3.876109 2.222176 17 1 0 0.292731 3.768054 2.081935 18 6 0 2.673855 1.662985 4.589485 19 6 0 3.987599 1.909300 4.144770 20 6 0 5.081488 1.811833 5.005088 21 6 0 4.887249 1.463492 6.343511 22 6 0 3.596537 1.214237 6.810482 23 6 0 2.507239 1.312827 5.941490 24 1 0 1.511061 1.112469 6.329086 25 1 0 3.436699 0.941964 7.850943 26 1 0 5.737088 1.386844 7.017039 27 1 0 6.084213 2.007525 4.632996 28 1 0 4.166119 2.182901 3.106024 29 6 0 0.623679 -1.280181 -0.622573 30 1 0 0.085835 -2.139491 -0.197910 31 1 0 0.539119 -1.363564 -1.712592 32 1 0 1.680054 -1.389261 -0.364918 33 1 0 -0.782231 0.399113 -0.767503 34 1 0 -0.122220 1.762806 0.926013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.599538 1.522529 0.000000 4 H 3.075277 2.144812 1.104848 0.000000 5 C 3.165535 2.592467 1.545294 2.165947 0.000000 6 H 3.104597 2.948915 2.215405 2.512192 1.093296 7 H 4.230806 3.525811 2.188697 2.540560 1.096104 8 H 3.258235 2.820931 2.187426 3.082646 1.096271 9 Si 4.144232 2.839068 1.924412 2.434713 2.849065 10 C 4.678034 3.586637 3.133074 4.023914 3.531396 11 H 5.698405 4.565120 4.094589 4.875675 4.543063 12 H 4.219927 3.280336 3.319377 4.295469 3.842377 13 H 4.905265 3.972701 3.370679 4.321868 3.261941 14 C 4.739172 3.443172 3.129390 3.246523 4.479430 15 H 5.771330 4.470459 4.081132 4.227095 5.300623 16 H 4.946264 3.716486 3.330306 3.071981 4.743383 17 H 4.362902 3.192497 3.383101 3.632130 4.807638 18 C 5.666952 4.438541 3.100982 3.168106 3.460972 19 C 6.130239 4.966251 3.586716 3.193272 4.011233 20 C 7.428917 6.312236 4.882871 4.448903 5.061425 21 C 8.232271 7.100701 5.639325 5.425709 5.586595 22 C 7.910880 6.758409 5.354895 5.419816 5.213664 23 C 6.702119 5.518423 4.202855 4.441722 4.199107 24 H 6.739148 5.590290 4.432642 4.909629 4.343963 25 H 8.745932 7.618087 6.246472 6.406780 5.973540 26 H 9.258537 8.153201 6.676835 6.414627 6.546274 27 H 7.957400 6.902614 5.514438 4.895996 5.735858 28 H 5.679449 4.568385 3.323261 2.647939 4.013687 29 C 1.507329 2.577493 3.286837 3.578242 3.257002 30 H 2.173467 3.164192 3.744579 4.236894 3.319856 31 H 2.145770 3.373112 4.245145 4.398889 4.330066 32 H 2.175593 2.818280 3.044404 3.078334 2.869067 33 H 1.090984 2.068071 3.528852 4.007067 4.196862 34 H 2.049163 1.091385 2.220228 2.789486 3.478910 6 7 8 9 10 6 H 0.000000 7 H 1.760513 0.000000 8 H 1.763162 1.771228 0.000000 9 Si 3.841721 2.922047 3.138958 0.000000 10 C 4.589101 3.684633 3.184284 1.893150 0.000000 11 H 5.620952 4.550612 4.227568 2.513483 1.096412 12 H 4.795350 4.269343 3.361996 2.495505 1.096395 13 H 4.294069 3.303662 2.701351 2.518604 1.095930 14 C 5.319989 4.673250 4.839216 1.897165 3.095498 15 H 6.217580 5.354497 5.583845 2.499274 3.310795 16 H 5.444050 4.893064 5.310919 2.516454 4.057617 17 H 5.583338 5.217867 5.040749 2.524782 3.313939 18 C 4.374694 2.885963 3.954102 1.895948 3.105843 19 C 4.686491 3.375517 4.774044 2.879521 4.425906 20 C 5.644073 4.235172 5.812678 4.193774 5.549441 21 C 6.254891 4.636483 6.150253 4.726952 5.677851 22 C 6.032828 4.294832 5.548004 4.209865 4.733245 23 C 5.144512 3.448143 4.447312 2.901591 3.349569 24 H 5.360603 3.719400 4.320027 3.031467 2.812689 25 H 6.797297 5.037775 6.168888 5.057173 5.258242 26 H 7.145408 5.550893 7.113740 5.814011 6.720991 27 H 6.173910 4.947340 6.589492 5.033632 6.527975 28 H 4.546026 3.598943 4.906469 2.994139 4.788192 29 C 2.695295 4.282399 3.416679 5.106928 5.690800 30 H 2.740110 4.323691 3.180209 5.461397 5.737276 31 H 3.701873 5.332493 4.509607 6.054671 6.676260 32 H 2.086361 3.748137 3.331162 4.964243 5.814460 33 H 4.175140 5.263949 4.157165 4.827805 5.170348 34 H 3.988622 4.306931 3.591947 2.806280 3.396783 11 12 13 14 15 11 H 0.000000 12 H 1.768264 0.000000 13 H 1.770964 1.766313 0.000000 14 C 3.289930 3.320909 4.061103 0.000000 15 H 3.131700 3.649026 4.310563 1.096492 0.000000 16 H 4.309634 4.322060 4.935452 1.096574 1.767474 17 H 3.572523 3.168206 4.338266 1.096176 1.768600 18 C 3.351277 4.055251 3.324515 3.076914 3.262693 19 C 4.699537 5.288145 4.672771 3.592556 3.843231 20 C 5.697534 6.498451 5.665038 4.878503 4.959264 21 C 5.667627 6.726257 5.630856 5.610143 5.519826 22 C 4.620862 5.822487 4.583325 5.305904 5.141301 23 C 3.318774 4.433419 3.283615 4.151778 4.074439 24 H 2.636419 3.901607 2.601315 4.367408 4.225189 25 H 5.021097 6.352425 4.982841 6.186819 5.929433 26 H 6.663534 7.781971 6.625419 6.647036 6.506894 27 H 6.709620 7.430037 6.677952 5.524525 5.646472 28 H 5.178136 5.489081 5.157263 3.362692 3.817053 29 C 6.767875 5.364982 5.681612 5.962572 7.009707 30 H 6.828451 5.393320 5.543370 6.544558 7.535690 31 H 7.736864 6.270556 6.724581 6.710534 7.780798 32 H 6.883566 5.688842 5.765328 5.914626 6.965319 33 H 6.121143 4.513226 5.493921 5.137685 6.129643 34 H 4.225555 2.915475 4.037825 2.887518 3.861757 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.299674 4.048318 0.000000 19 C 3.362792 4.621938 1.408676 0.000000 20 C 4.602078 5.941702 2.447770 1.395077 0.000000 21 C 5.553426 6.676948 2.831169 2.417142 1.396584 22 C 5.524618 6.308428 2.446537 2.782456 2.412809 23 C 4.539854 5.082160 1.406517 2.403217 2.784352 24 H 4.979742 5.155070 2.163647 3.396972 3.871696 25 H 6.496734 7.152117 3.426210 3.869749 3.400132 26 H 6.539231 7.724405 3.918248 3.403469 2.158327 27 H 5.055334 6.568763 3.427995 2.154949 1.087293 28 H 2.848595 4.308667 2.167446 1.088907 2.140568 29 C 6.059881 5.736598 6.327005 6.649534 7.816852 30 H 6.775913 6.335581 6.638962 7.104600 8.224396 31 H 6.725150 6.386912 7.309806 7.544027 8.708817 32 H 5.878441 5.874491 5.903385 6.045044 7.117143 33 H 5.391175 4.541431 6.499171 7.011588 8.348759 34 H 3.297963 2.351459 4.609667 5.222306 6.612098 21 22 23 24 25 21 C 0.000000 22 C 1.395037 0.000000 23 C 2.418423 1.396938 0.000000 24 H 3.394417 2.142734 1.087540 0.000000 25 H 2.156024 1.087309 2.155794 2.460326 0.000000 26 H 1.087079 2.157410 3.405027 4.290439 2.486987 27 H 2.157442 3.399895 3.871629 4.958989 4.301155 28 H 3.393950 3.871141 3.398349 4.310833 4.958451 29 C 8.615805 8.385124 7.304684 7.405254 9.200624 30 H 8.878358 8.525847 7.448082 7.430221 9.247037 31 H 9.581194 9.414651 8.343952 8.470183 10.255371 32 H 7.964127 7.870036 6.910593 7.148210 8.718990 33 H 9.156551 8.789988 7.527687 7.491972 9.611018 34 H 7.384691 6.982625 5.680805 5.681879 7.829071 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289252 2.457943 0.000000 29 C 9.572024 8.261202 6.200343 0.000000 30 H 9.819734 8.747339 6.800571 1.099103 0.000000 31 H 10.525687 9.076277 6.996543 1.096469 1.761190 32 H 8.869023 7.477561 5.566714 1.092800 1.769822 33 H 10.201776 8.882592 6.532403 2.194907 2.742715 34 H 8.460109 7.233356 4.828953 3.494889 4.066253 31 32 33 34 31 H 0.000000 32 H 1.765961 0.000000 33 H 2.397121 3.069724 0.000000 34 H 4.144128 3.853598 2.272282 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0730965 0.3192310 0.2959310 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9420920155 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001339 0.001167 -0.000578 Rot= 1.000000 -0.000082 0.000056 -0.000052 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) = -796.931691124 A.U. after 9 cycles NFock= 9 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 0.001290714 0.000798391 -0.001121408 2 6 -0.001909463 -0.001607348 0.001585797 3 6 0.000392492 0.002480186 0.000117970 4 1 0.000245167 -0.001619270 -0.000596008 5 6 -0.000038611 -0.000027661 0.000051728 6 1 0.000011740 0.000010523 -0.000040857 7 1 -0.000017881 -0.000006648 0.000006587 8 1 0.000015989 -0.000025062 0.000001557 9 14 0.000037724 0.000028119 -0.000050704 10 6 -0.000006301 0.000010273 -0.000004222 11 1 -0.000004936 -0.000000105 -0.000005499 12 1 -0.000011486 -0.000002585 0.000006809 13 1 0.000005273 -0.000006065 -0.000007138 14 6 -0.000009090 0.000007962 0.000003888 15 1 0.000007447 0.000003135 -0.000004023 16 1 0.000006828 -0.000007938 -0.000000085 17 1 0.000006658 0.000001355 0.000006322 18 6 0.000006186 0.000002070 -0.000016671 19 6 -0.000012048 0.000017192 0.000006274 20 6 -0.000000047 -0.000009856 0.000001762 21 6 -0.000007801 0.000007720 0.000006612 22 6 0.000004494 0.000011643 0.000002242 23 6 -0.000007237 -0.000012617 0.000005446 24 1 0.000000357 0.000010552 -0.000002151 25 1 -0.000001373 0.000002149 0.000002278 26 1 -0.000003998 0.000002775 0.000003569 27 1 -0.000001914 -0.000001124 0.000002329 28 1 0.000001359 -0.000000842 -0.000000891 29 6 -0.000019947 -0.000010727 0.000005831 30 1 0.000000823 -0.000008555 0.000016724 31 1 0.000004991 -0.000022956 0.000005086 32 1 0.000015601 -0.000012970 0.000011672 33 1 0.000010225 0.000005181 -0.000013723 34 1 -0.000011936 -0.000016897 0.000012895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480186 RMS 0.000461035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376324 RMS 0.000166255 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= -6.30D-06 DEPred=-5.48D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 1.2374D+00 1.9190D-01 Trust test= 1.15D+00 RLast= 6.40D-02 DXMaxT set to 7.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00090 0.00099 0.00155 0.00207 Eigenvalues --- 0.00333 0.00991 0.01447 0.01961 0.01995 Eigenvalues --- 0.02072 0.02125 0.02142 0.02145 0.02164 Eigenvalues --- 0.02251 0.02485 0.02890 0.03076 0.03227 Eigenvalues --- 0.03377 0.03771 0.04477 0.04804 0.05066 Eigenvalues --- 0.05260 0.05279 0.05503 0.05571 0.05684 Eigenvalues --- 0.06854 0.07151 0.08523 0.09526 0.12848 Eigenvalues --- 0.13155 0.13919 0.14505 0.15143 0.15410 Eigenvalues --- 0.15878 0.15892 0.15987 0.16000 0.16003 Eigenvalues --- 0.16008 0.16014 0.16034 0.16052 0.16219 Eigenvalues --- 0.16325 0.16617 0.16819 0.17217 0.17774 Eigenvalues --- 0.18495 0.19690 0.19775 0.20037 0.20492 Eigenvalues --- 0.21597 0.22012 0.22033 0.23464 0.25499 Eigenvalues --- 0.28688 0.32055 0.33048 0.33746 0.33837 Eigenvalues --- 0.33887 0.34070 0.34086 0.34088 0.34098 Eigenvalues --- 0.34125 0.34223 0.34275 0.34404 0.34586 Eigenvalues --- 0.34757 0.34776 0.34999 0.35108 0.35125 Eigenvalues --- 0.35128 0.35153 0.35294 0.41344 0.41414 Eigenvalues --- 0.44657 0.45538 0.46289 0.46337 0.59971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.07155610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19281 -0.19281 Iteration 1 RMS(Cart)= 0.00300663 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 0.00001 0.00002 -0.00001 0.00001 2.53451 R2 2.84844 0.00002 0.00006 0.00015 0.00021 2.84865 R3 2.06166 0.00000 -0.00002 -0.00002 -0.00004 2.06162 R4 2.87716 -0.00003 -0.00011 0.00002 -0.00009 2.87707 R5 2.06242 0.00000 0.00002 -0.00002 0.00000 2.06242 R6 2.08786 -0.00001 0.00000 -0.00002 -0.00002 2.08784 R7 2.92018 0.00004 0.00006 0.00018 0.00024 2.92042 R8 3.63661 -0.00001 -0.00013 -0.00007 -0.00020 3.63641 R9 2.06603 0.00003 -0.00001 0.00005 0.00004 2.06607 R10 2.07134 -0.00001 -0.00001 -0.00001 -0.00002 2.07132 R11 2.07165 -0.00001 -0.00001 -0.00003 -0.00004 2.07161 R12 3.57754 0.00001 0.00000 0.00005 0.00005 3.57758 R13 3.58512 0.00000 0.00000 -0.00004 -0.00005 3.58508 R14 3.58282 0.00000 0.00002 0.00001 0.00003 3.58285 R15 2.07192 0.00000 0.00001 0.00000 0.00000 2.07192 R16 2.07189 0.00000 0.00000 0.00000 0.00000 2.07188 R17 2.07101 0.00001 0.00000 0.00002 0.00001 2.07102 R18 2.07207 0.00000 0.00000 0.00001 0.00001 2.07208 R19 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R20 2.07147 -0.00001 0.00002 -0.00004 -0.00002 2.07145 R21 2.66201 -0.00001 0.00000 -0.00001 -0.00001 2.66200 R22 2.65793 0.00001 0.00000 0.00001 0.00001 2.65794 R23 2.63631 0.00000 0.00000 0.00001 0.00001 2.63632 R24 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 R25 2.63916 0.00000 0.00000 -0.00001 0.00000 2.63916 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63624 -0.00001 0.00000 -0.00001 -0.00001 2.63623 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 0.00001 0.00000 0.00001 0.00001 2.63984 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05515 0.00000 0.00001 -0.00001 0.00001 2.05516 R32 2.07700 0.00001 -0.00004 0.00002 -0.00002 2.07699 R33 2.07203 0.00000 -0.00005 -0.00005 -0.00010 2.07193 R34 2.06509 0.00002 0.00004 0.00009 0.00013 2.06522 A1 2.26046 -0.00004 0.00003 -0.00039 -0.00036 2.26010 A2 2.02648 0.00002 -0.00009 0.00010 0.00001 2.02649 A3 1.99554 0.00002 0.00008 0.00032 0.00040 1.99594 A4 2.27390 -0.00006 0.00023 -0.00035 -0.00012 2.27378 A5 1.99657 0.00005 0.00008 0.00013 0.00021 1.99678 A6 2.01235 0.00003 -0.00027 0.00023 -0.00004 2.01230 A7 1.89178 0.00001 -0.00029 -0.00025 -0.00054 1.89124 A8 2.01329 -0.00021 -0.00004 -0.00021 -0.00025 2.01304 A9 1.92616 0.00024 0.00007 0.00064 0.00071 1.92687 A10 1.89344 -0.00042 -0.00058 0.00020 -0.00038 1.89306 A11 1.80910 0.00044 0.00065 -0.00052 0.00012 1.80922 A12 1.91838 0.00000 0.00025 0.00009 0.00034 1.91872 A13 1.97368 -0.00007 -0.00027 -0.00033 -0.00061 1.97308 A14 1.93321 0.00002 -0.00001 0.00019 0.00018 1.93339 A15 1.93128 0.00005 0.00013 0.00017 0.00030 1.93158 A16 1.86834 0.00002 0.00000 0.00007 0.00007 1.86842 A17 1.87221 0.00000 0.00014 -0.00004 0.00011 1.87232 A18 1.88117 -0.00002 0.00002 -0.00006 -0.00004 1.88113 A19 1.92522 -0.00002 0.00011 -0.00015 -0.00004 1.92519 A20 1.91886 0.00003 -0.00013 0.00056 0.00043 1.91929 A21 1.89407 -0.00001 -0.00001 -0.00043 -0.00043 1.89364 A22 1.91129 0.00000 -0.00012 0.00018 0.00006 1.91135 A23 1.92170 0.00001 -0.00006 0.00002 -0.00005 1.92165 A24 1.89235 -0.00002 0.00022 -0.00019 0.00003 1.89238 A25 1.94863 0.00001 -0.00014 0.00017 0.00003 1.94866 A26 1.92541 0.00002 0.00005 0.00019 0.00024 1.92565 A27 1.95577 -0.00002 0.00009 -0.00034 -0.00025 1.95552 A28 1.87605 -0.00001 -0.00003 0.00000 -0.00002 1.87603 A29 1.88080 0.00001 -0.00002 0.00000 -0.00002 1.88078 A30 1.87365 0.00000 0.00005 -0.00003 0.00002 1.87366 A31 1.92546 0.00000 0.00013 -0.00014 -0.00001 1.92545 A32 1.94757 -0.00001 0.00005 -0.00003 0.00002 1.94759 A33 1.95882 0.00001 -0.00023 0.00020 -0.00003 1.95879 A34 1.87452 0.00000 0.00004 -0.00003 0.00001 1.87452 A35 1.87675 0.00000 0.00003 -0.00005 -0.00002 1.87672 A36 1.87710 0.00001 -0.00001 0.00004 0.00003 1.87713 A37 2.10347 0.00000 0.00003 -0.00009 -0.00007 2.10341 A38 2.13375 0.00000 -0.00003 0.00010 0.00007 2.13381 A39 2.04594 0.00000 0.00001 -0.00001 0.00000 2.04594 A40 2.12276 0.00000 -0.00001 0.00000 -0.00001 2.12276 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06835 0.00000 0.00001 0.00000 0.00001 2.06836 A43 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A44 2.09382 0.00000 0.00001 -0.00001 0.00000 2.09382 A45 2.09569 0.00000 -0.00001 0.00000 0.00000 2.09569 A46 2.08753 0.00000 0.00000 0.00000 0.00000 2.08753 A47 2.09744 0.00000 -0.00001 0.00001 0.00000 2.09744 A48 2.09822 0.00000 0.00001 -0.00001 0.00000 2.09821 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09563 0.00000 0.00000 -0.00002 -0.00002 2.09561 A51 2.09244 0.00000 0.00000 0.00002 0.00002 2.09247 A52 2.12135 0.00000 0.00000 0.00001 0.00000 2.12135 A53 2.09089 0.00000 0.00000 -0.00002 -0.00002 2.09086 A54 2.07095 0.00000 0.00000 0.00002 0.00002 2.07097 A55 1.95563 -0.00002 -0.00003 -0.00002 -0.00006 1.95558 A56 1.91970 0.00003 0.00007 0.00034 0.00041 1.92011 A57 1.96555 0.00000 -0.00008 -0.00017 -0.00025 1.96529 A58 1.86179 0.00000 0.00013 0.00007 0.00019 1.86198 A59 1.87958 -0.00001 -0.00014 -0.00018 -0.00032 1.87926 A60 1.87690 -0.00001 0.00007 -0.00003 0.00005 1.87695 D1 -0.10141 0.00040 0.00203 0.00147 0.00350 -0.09790 D2 3.07117 -0.00030 0.00030 0.00119 0.00149 3.07266 D3 3.08346 0.00038 0.00121 0.00057 0.00178 3.08524 D4 -0.02714 -0.00033 -0.00053 0.00029 -0.00024 -0.02738 D5 1.67177 -0.00002 -0.00461 -0.00603 -0.01064 1.66113 D6 -2.54368 -0.00002 -0.00443 -0.00574 -0.01017 -2.55385 D7 -0.45050 0.00000 -0.00435 -0.00565 -0.01000 -0.46050 D8 -1.51247 0.00000 -0.00380 -0.00514 -0.00894 -1.52141 D9 0.55526 0.00000 -0.00362 -0.00485 -0.00847 0.54679 D10 2.64844 0.00002 -0.00354 -0.00476 -0.00830 2.64014 D11 1.48353 -0.00138 0.00000 0.00000 0.00000 1.48353 D12 -0.64267 -0.00070 0.00101 0.00007 0.00108 -0.64159 D13 -2.82961 -0.00073 0.00064 -0.00043 0.00022 -2.82939 D14 -1.68927 -0.00067 0.00175 0.00028 0.00203 -1.68724 D15 2.46771 0.00001 0.00276 0.00036 0.00312 2.47082 D16 0.28077 -0.00002 0.00240 -0.00014 0.00225 0.28302 D17 1.16057 -0.00019 0.00120 0.00054 0.00174 1.16231 D18 -3.02541 -0.00020 0.00100 0.00054 0.00155 -3.02386 D19 -0.94023 -0.00019 0.00111 0.00070 0.00181 -0.93843 D20 -0.96474 0.00025 0.00205 0.00086 0.00291 -0.96183 D21 1.13246 0.00024 0.00186 0.00086 0.00272 1.13518 D22 -3.06554 0.00026 0.00196 0.00102 0.00297 -3.06257 D23 -2.93166 -0.00004 0.00147 0.00133 0.00280 -2.92887 D24 -0.83446 -0.00005 0.00127 0.00133 0.00260 -0.83186 D25 1.25072 -0.00004 0.00138 0.00148 0.00286 1.25358 D26 1.16406 -0.00015 0.00039 0.00082 0.00121 1.16527 D27 -0.94549 -0.00016 0.00055 0.00033 0.00088 -0.94461 D28 -3.01253 -0.00015 0.00037 0.00049 0.00086 -3.01167 D29 -3.09667 0.00021 0.00042 0.00055 0.00097 -3.09570 D30 1.07697 0.00019 0.00059 0.00005 0.00064 1.07761 D31 -0.99007 0.00020 0.00041 0.00021 0.00062 -0.98946 D32 -1.07577 -0.00005 0.00020 0.00055 0.00075 -1.07503 D33 3.09786 -0.00006 0.00037 0.00005 0.00042 3.09828 D34 1.03083 -0.00005 0.00018 0.00021 0.00039 1.03122 D35 -3.10251 -0.00002 -0.00061 -0.00086 -0.00147 -3.10398 D36 -1.01761 -0.00001 -0.00070 -0.00062 -0.00132 -1.01893 D37 1.06892 -0.00002 -0.00055 -0.00075 -0.00130 1.06762 D38 -0.98844 0.00001 -0.00079 -0.00014 -0.00093 -0.98937 D39 1.09646 0.00002 -0.00087 0.00010 -0.00077 1.09569 D40 -3.10020 0.00001 -0.00072 -0.00003 -0.00075 -3.10095 D41 1.09070 0.00000 -0.00063 -0.00025 -0.00088 1.08982 D42 -3.10758 0.00000 -0.00072 0.00000 -0.00073 -3.10831 D43 -1.02105 0.00000 -0.00057 -0.00014 -0.00071 -1.02176 D44 -3.09137 0.00001 0.00003 0.00251 0.00253 -3.08884 D45 -1.00905 0.00000 0.00019 0.00236 0.00255 -1.00650 D46 1.09932 0.00000 0.00005 0.00253 0.00259 1.10191 D47 1.07390 0.00001 0.00005 0.00222 0.00226 1.07617 D48 -3.12696 0.00000 0.00021 0.00207 0.00228 -3.12468 D49 -1.01859 0.00000 0.00008 0.00224 0.00232 -1.01627 D50 -1.02327 0.00000 0.00007 0.00220 0.00227 -1.02100 D51 1.05905 0.00000 0.00023 0.00206 0.00229 1.06134 D52 -3.11576 0.00000 0.00009 0.00223 0.00232 -3.11344 D53 1.01855 0.00002 -0.00021 0.00107 0.00085 1.01941 D54 -2.13071 0.00002 -0.00004 0.00120 0.00115 -2.12956 D55 3.12733 -0.00001 -0.00012 0.00063 0.00051 3.12784 D56 -0.02193 0.00000 0.00005 0.00076 0.00081 -0.02113 D57 -1.06519 -0.00001 -0.00017 0.00074 0.00057 -1.06461 D58 2.06874 0.00000 0.00000 0.00087 0.00087 2.06961 D59 3.13401 0.00000 0.00007 0.00039 0.00047 3.13447 D60 -0.00800 0.00000 0.00006 0.00016 0.00022 -0.00778 D61 -0.00029 0.00000 -0.00009 0.00027 0.00018 -0.00011 D62 3.14089 0.00000 -0.00010 0.00003 -0.00006 3.14083 D63 -3.13266 0.00000 -0.00013 -0.00017 -0.00030 -3.13296 D64 0.00864 0.00000 -0.00002 -0.00041 -0.00043 0.00821 D65 0.00150 0.00000 0.00003 -0.00004 -0.00001 0.00149 D66 -3.14038 0.00000 0.00014 -0.00029 -0.00014 -3.14053 D67 -0.00078 -0.00001 0.00008 -0.00033 -0.00025 -0.00103 D68 3.14124 0.00000 0.00001 -0.00018 -0.00017 3.14108 D69 3.14122 0.00000 0.00009 -0.00009 0.00000 3.14121 D70 0.00006 0.00000 0.00002 0.00005 0.00008 0.00013 D71 0.00067 0.00000 -0.00002 0.00015 0.00014 0.00081 D72 -3.14125 0.00000 -0.00007 0.00010 0.00002 -3.14123 D73 -3.14136 0.00000 0.00005 0.00001 0.00006 -3.14130 D74 -0.00009 0.00000 -0.00001 -0.00005 -0.00006 -0.00015 D75 0.00051 0.00000 -0.00004 0.00007 0.00003 0.00055 D76 3.14102 0.00000 -0.00006 -0.00005 -0.00011 3.14091 D77 -3.14075 0.00000 0.00002 0.00012 0.00015 -3.14061 D78 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D79 -0.00164 0.00000 0.00003 -0.00012 -0.00009 -0.00173 D80 3.14024 0.00000 -0.00008 0.00012 0.00004 3.14028 D81 3.14104 0.00000 0.00005 -0.00001 0.00005 3.14109 D82 -0.00027 0.00000 -0.00006 0.00023 0.00018 -0.00009 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020442 0.001800 NO RMS Displacement 0.003006 0.001200 NO Predicted change in Energy=-5.560514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048982 0.034064 -0.161350 2 6 0 0.433091 0.826595 0.850175 3 6 0 1.488680 0.608392 1.925381 4 1 0 2.468752 0.915680 1.518322 5 6 0 1.608958 -0.840341 2.449806 6 1 0 1.977057 -1.539830 1.694451 7 1 0 2.300753 -0.890409 3.298532 8 1 0 0.634847 -1.211029 2.789598 9 14 0 1.208123 1.817316 3.396010 10 6 0 -0.406760 1.399230 4.291258 11 1 0 -0.607735 2.099082 5.110977 12 1 0 -1.252900 1.454167 3.596197 13 1 0 -0.394019 0.387089 4.711358 14 6 0 1.136730 3.603783 2.761516 15 1 0 1.030792 4.301870 3.600418 16 1 0 2.050970 3.876843 2.221077 17 1 0 0.290558 3.770027 2.084809 18 6 0 2.673437 1.663295 4.589242 19 6 0 3.987022 1.910584 4.144611 20 6 0 5.081105 1.812231 5.004591 21 6 0 4.887195 1.462281 6.342640 22 6 0 3.596636 1.212155 6.809550 23 6 0 2.507160 1.311446 5.940854 24 1 0 1.511087 1.110424 6.328382 25 1 0 3.437083 0.938531 7.849702 26 1 0 5.737183 1.384959 7.015904 27 1 0 6.083720 2.008560 4.632539 28 1 0 4.165284 2.185440 3.106158 29 6 0 0.623876 -1.281867 -0.619818 30 1 0 0.088906 -2.138933 -0.187093 31 1 0 0.533668 -1.371731 -1.708817 32 1 0 1.681684 -1.388994 -0.366978 33 1 0 -0.778026 0.400673 -0.771149 34 1 0 -0.119314 1.765062 0.922607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341204 0.000000 3 C 2.599428 1.522481 0.000000 4 H 3.074708 2.144358 1.104836 0.000000 5 C 3.164845 2.592327 1.545418 2.165760 0.000000 6 H 3.104612 2.949000 2.215107 2.510442 1.093317 7 H 4.230355 3.525722 2.188929 2.541521 1.096094 8 H 3.256008 2.820280 2.187738 3.082571 1.096249 9 Si 4.144684 2.839626 1.924307 2.434716 2.849405 10 C 4.679433 3.588079 3.132969 4.023874 3.531253 11 H 5.700264 4.566944 4.094526 4.875693 4.542661 12 H 4.222647 3.282841 3.320124 4.296303 3.843073 13 H 4.905524 3.973161 3.369748 4.320919 3.260847 14 C 4.740173 3.443996 3.129754 3.247417 4.480001 15 H 5.773129 4.471981 4.081322 4.227190 5.300992 16 H 4.944781 3.714958 3.329621 3.071952 4.743365 17 H 4.365892 3.195063 3.384797 3.634932 4.809043 18 C 5.666593 4.438450 3.100423 3.167234 3.460996 19 C 6.129502 4.965760 3.586419 3.192549 4.011875 20 C 7.427724 6.311473 4.882241 4.447726 5.061508 21 C 8.231039 7.100022 5.638370 5.424176 5.585970 22 C 7.909943 6.758019 5.353795 5.418221 5.212578 23 C 6.701585 5.518321 4.201859 4.440371 4.198139 24 H 6.738911 5.590473 4.431587 4.908332 4.342628 25 H 8.744956 7.617735 6.245226 6.405042 5.972044 26 H 9.257079 8.152384 6.675796 6.412976 6.545490 27 H 7.956009 6.901662 5.513943 4.894970 5.736206 28 H 5.678818 4.567842 3.323481 2.647968 4.015090 29 C 1.507438 2.577381 3.286184 3.578327 3.253909 30 H 2.173516 3.160498 3.737607 4.231167 3.309099 31 H 2.146120 3.375084 4.247390 4.403547 4.328137 32 H 2.175567 2.819447 3.046590 3.079830 2.870641 33 H 1.090963 2.068068 3.528792 4.006055 4.196708 34 H 2.049302 1.091383 2.220155 2.788264 3.479567 6 7 8 9 10 6 H 0.000000 7 H 1.760569 0.000000 8 H 1.763231 1.771174 0.000000 9 Si 3.841483 2.921492 3.141219 0.000000 10 C 4.589560 3.682197 3.186437 1.893175 0.000000 11 H 5.620986 4.547672 4.229616 2.513533 1.096414 12 H 4.797215 4.267796 3.364143 2.495713 1.096394 13 H 4.293803 3.299981 2.702908 2.518442 1.095936 14 C 5.319919 4.673446 4.840981 1.897141 3.095565 15 H 6.217201 5.353848 5.586256 2.499247 3.311968 16 H 5.442715 4.893872 5.311785 2.516448 4.057665 17 H 5.584912 5.218589 5.042438 2.524729 3.312906 18 C 4.373187 2.885520 3.956805 1.895961 3.105823 19 C 4.684934 3.377116 4.776779 2.879476 4.425868 20 C 5.641671 4.236184 5.815111 4.193751 5.549421 21 C 6.251979 4.635885 6.152493 4.726971 5.677861 22 C 6.029983 4.292707 5.550138 4.209925 4.733283 23 C 5.142249 3.445669 4.449591 2.901661 3.349598 24 H 5.358572 3.715763 4.322029 3.031549 2.812725 25 H 6.794194 5.034820 6.170721 5.057262 5.258317 26 H 7.142184 5.550243 7.115803 5.814030 6.721007 27 H 6.171557 4.949186 6.591845 5.033590 6.527947 28 H 4.545205 3.601989 4.909196 2.994049 4.788128 29 C 2.693230 4.280026 3.410170 5.106188 5.689390 30 H 2.732077 4.312848 3.165398 5.453731 5.728866 31 H 3.700522 5.331773 4.502421 6.056745 6.675592 32 H 2.087939 3.750706 3.330392 4.966363 5.816782 33 H 4.175550 5.263846 4.156045 4.828755 5.173288 34 H 3.989089 4.307351 3.593262 2.807587 3.400627 11 12 13 14 15 11 H 0.000000 12 H 1.768251 0.000000 13 H 1.770957 1.766328 0.000000 14 C 3.290479 3.320824 4.061058 0.000000 15 H 3.133502 3.650298 4.311587 1.096496 0.000000 16 H 4.310530 4.321558 4.935367 1.096572 1.767482 17 H 3.571650 3.166980 4.337243 1.096165 1.768580 18 C 3.350852 4.055365 3.324590 3.076937 3.261615 19 C 4.699063 5.288275 4.672875 3.592219 3.841053 20 C 5.697061 6.498569 5.665156 4.878436 4.957322 21 C 5.667166 6.726350 5.631016 5.610390 5.518596 22 C 4.620447 5.822560 4.583500 5.306373 5.140858 23 C 3.318380 4.433491 3.283738 4.152238 4.074302 24 H 2.636082 3.901618 2.601425 4.368011 4.225849 25 H 5.020762 6.352490 4.983035 6.187474 5.929477 26 H 6.663085 7.782059 6.625580 6.647342 6.505692 27 H 6.709149 7.430165 6.678060 5.524326 5.644168 28 H 5.177690 5.489227 5.157323 3.361936 3.814264 29 C 6.766809 5.364975 5.678289 5.963726 7.010998 30 H 6.820237 5.387401 5.532524 6.539956 7.531025 31 H 7.736855 6.270621 6.721064 6.715899 7.786196 32 H 6.885936 5.692285 5.766499 5.917117 6.967770 33 H 6.124785 4.517639 5.495955 5.138670 6.132027 34 H 4.229961 2.920574 4.040904 2.887929 3.863782 16 17 18 19 20 16 H 0.000000 17 H 1.768906 0.000000 18 C 3.300828 4.048285 0.000000 19 C 3.363696 4.622138 1.408672 0.000000 20 C 4.603508 5.942006 2.447767 1.395083 0.000000 21 C 5.555319 6.677117 2.831173 2.417151 1.396582 22 C 5.526638 6.308410 2.446547 2.782464 2.412803 23 C 4.541598 5.082030 1.406521 2.403216 2.784343 24 H 4.981416 5.154716 2.163639 3.396965 3.871690 25 H 6.498955 7.152062 3.426229 3.869758 3.400120 26 H 6.541255 7.724634 3.918252 3.403479 2.158328 27 H 5.056551 6.569203 3.427990 2.154952 1.087293 28 H 2.848602 4.309010 2.167437 1.088902 2.140575 29 C 6.059667 5.740012 6.325265 6.648480 7.815005 30 H 6.770416 6.333878 6.629488 7.096306 8.215067 31 H 6.730066 6.394401 7.311329 7.547308 8.711294 32 H 5.879067 5.878944 5.904587 6.046175 7.117419 33 H 5.388913 4.544327 6.499276 7.010721 8.347519 34 H 3.294811 2.353422 4.610209 5.221541 6.611292 21 22 23 24 25 21 C 0.000000 22 C 1.395031 0.000000 23 C 2.418419 1.396942 0.000000 24 H 3.394424 2.142752 1.087543 0.000000 25 H 2.156009 1.087311 2.155811 2.460370 0.000000 26 H 1.087079 2.157402 3.405023 4.290447 2.486961 27 H 2.157438 3.399886 3.871620 4.958983 4.301138 28 H 3.393955 3.871144 3.398344 4.310818 4.958455 29 C 8.612901 8.381704 7.301675 7.401871 9.196580 30 H 8.867341 8.513928 7.436720 7.418378 9.234238 31 H 9.581794 9.413863 8.343355 8.468353 10.253410 32 H 7.963921 7.869916 6.911045 7.148709 8.718522 33 H 9.155749 8.789947 7.528143 7.493139 9.611218 34 H 7.384685 6.983559 5.682160 5.684115 7.830439 26 27 28 29 30 26 H 0.000000 27 H 2.487849 0.000000 28 H 4.289260 2.457951 0.000000 29 C 9.568809 8.259786 6.200539 0.000000 30 H 9.808364 8.738899 6.794304 1.099094 0.000000 31 H 10.525999 9.079771 7.001862 1.096417 1.761266 32 H 8.868417 7.477731 5.568439 1.092869 1.769664 33 H 10.200733 8.880805 6.531096 2.195262 2.746324 34 H 8.459983 7.231911 4.827256 3.495023 4.063984 31 32 33 34 31 H 0.000000 32 H 1.766004 0.000000 33 H 2.396076 3.068622 0.000000 34 H 4.146112 3.854179 2.272502 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0724515 0.3193301 0.2960113 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9589585354 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000097 0.000664 -0.000525 Rot= 1.000000 -0.000037 0.000015 -0.000004 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) = -796.931691774 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 0.001233024 0.000750994 -0.001036279 2 6 -0.001838241 -0.001515775 0.001510683 3 6 0.000354855 0.002359560 0.000104193 4 1 0.000261158 -0.001585853 -0.000572207 5 6 -0.000005706 0.000005725 0.000017337 6 1 0.000004237 0.000001706 0.000003636 7 1 -0.000006558 -0.000003576 0.000004730 8 1 -0.000000628 -0.000003159 0.000001940 9 14 0.000007638 0.000005730 -0.000013057 10 6 0.000004809 0.000009676 0.000006918 11 1 -0.000004620 0.000000906 -0.000005387 12 1 -0.000003928 -0.000001862 -0.000002293 13 1 -0.000001073 -0.000004290 -0.000006585 14 6 -0.000000895 0.000005740 -0.000002899 15 1 0.000005124 -0.000003908 -0.000005514 16 1 0.000006956 -0.000001856 -0.000000546 17 1 -0.000000477 -0.000001958 -0.000007758 18 6 0.000006483 0.000007341 -0.000012497 19 6 -0.000004678 -0.000005860 0.000009669 20 6 -0.000002298 0.000007592 0.000000499 21 6 -0.000004040 -0.000000757 0.000002445 22 6 -0.000000448 0.000003863 0.000000850 23 6 -0.000012621 0.000001584 0.000006262 24 1 0.000003399 0.000003951 -0.000002239 25 1 -0.000004166 0.000006295 0.000002176 26 1 -0.000003688 0.000004890 0.000003666 27 1 -0.000001633 0.000000878 0.000002700 28 1 0.000003244 0.000002924 -0.000002930 29 6 -0.000014601 -0.000006787 -0.000015323 30 1 0.000004133 -0.000006751 0.000008054 31 1 0.000008401 -0.000011654 0.000003794 32 1 0.000009914 -0.000010899 -0.000002055 33 1 0.000003162 -0.000005310 -0.000007072 34 1 -0.000006238 -0.000009100 0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359560 RMS 0.000439869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336949 RMS 0.000160712 Search for a local minimum. Step number 4 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 4 DE= -6.50D-07 DEPred=-5.56D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.66D-02 DXMaxT set to 7.36D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00072 0.00085 0.00098 0.00155 0.00191 Eigenvalues --- 0.00341 0.01013 0.01450 0.01933 0.01993 Eigenvalues --- 0.02072 0.02125 0.02142 0.02145 0.02164 Eigenvalues --- 0.02258 0.02484 0.02866 0.03082 0.03217 Eigenvalues --- 0.03313 0.03816 0.04518 0.04830 0.05024 Eigenvalues --- 0.05256 0.05271 0.05492 0.05584 0.05695 Eigenvalues --- 0.06851 0.07152 0.08556 0.09589 0.12818 Eigenvalues --- 0.13208 0.13876 0.14509 0.15149 0.15341 Eigenvalues --- 0.15875 0.15901 0.15983 0.16000 0.16003 Eigenvalues --- 0.16009 0.16016 0.16028 0.16057 0.16217 Eigenvalues --- 0.16329 0.16601 0.16825 0.17202 0.17816 Eigenvalues --- 0.18508 0.19689 0.19774 0.20037 0.20483 Eigenvalues --- 0.21658 0.22015 0.22033 0.23465 0.26114 Eigenvalues --- 0.28658 0.31960 0.33207 0.33743 0.33848 Eigenvalues --- 0.33881 0.34067 0.34086 0.34089 0.34095 Eigenvalues --- 0.34125 0.34227 0.34296 0.34441 0.34594 Eigenvalues --- 0.34761 0.34799 0.34996 0.35119 0.35125 Eigenvalues --- 0.35128 0.35153 0.35378 0.41343 0.41412 Eigenvalues --- 0.44654 0.45539 0.46285 0.46338 0.59991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.57809158D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20475 -0.20263 -0.00212 Iteration 1 RMS(Cart)= 0.00196596 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 0.00001 0.00000 0.00001 0.00001 2.53452 R2 2.84865 0.00002 0.00004 0.00006 0.00010 2.84875 R3 2.06162 0.00000 -0.00001 0.00000 0.00000 2.06162 R4 2.87707 -0.00001 -0.00002 -0.00004 -0.00006 2.87701 R5 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R6 2.08784 0.00000 0.00000 0.00001 0.00000 2.08784 R7 2.92042 0.00000 0.00005 -0.00004 0.00001 2.92043 R8 3.63641 -0.00001 -0.00004 -0.00003 -0.00007 3.63634 R9 2.06607 0.00000 0.00001 -0.00001 0.00000 2.06607 R10 2.07132 0.00000 0.00000 0.00000 0.00000 2.07131 R11 2.07161 0.00000 -0.00001 0.00000 -0.00001 2.07160 R12 3.57758 0.00000 0.00001 0.00002 0.00002 3.57761 R13 3.58508 0.00000 -0.00001 -0.00001 -0.00002 3.58506 R14 3.58285 0.00000 0.00001 0.00001 0.00001 3.58286 R15 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R16 2.07188 0.00000 0.00000 0.00001 0.00001 2.07190 R17 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 R18 2.07208 0.00000 0.00000 -0.00001 -0.00001 2.07207 R19 2.07222 0.00000 0.00000 0.00000 0.00000 2.07223 R20 2.07145 0.00000 0.00000 0.00001 0.00001 2.07146 R21 2.66200 0.00000 0.00000 -0.00001 -0.00001 2.66199 R22 2.65794 0.00001 0.00000 0.00002 0.00002 2.65796 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63633 R24 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63623 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05516 -0.00001 0.00000 -0.00001 -0.00001 2.05515 R32 2.07699 0.00000 0.00000 0.00002 0.00001 2.07700 R33 2.07193 0.00000 -0.00002 -0.00002 -0.00004 2.07189 R34 2.06522 0.00001 0.00003 0.00003 0.00006 2.06528 A1 2.26010 0.00002 -0.00007 0.00004 -0.00003 2.26007 A2 2.02649 -0.00001 0.00000 -0.00001 -0.00001 2.02649 A3 1.99594 -0.00002 0.00008 -0.00003 0.00005 1.99599 A4 2.27378 0.00001 -0.00002 -0.00003 -0.00005 2.27374 A5 1.99678 0.00001 0.00004 0.00001 0.00005 1.99682 A6 2.01230 -0.00001 -0.00001 0.00001 0.00000 2.01230 A7 1.89124 0.00001 -0.00011 0.00005 -0.00007 1.89117 A8 2.01304 -0.00014 -0.00005 0.00007 0.00002 2.01306 A9 1.92687 0.00018 0.00015 0.00013 0.00028 1.92714 A10 1.89306 -0.00042 -0.00008 0.00010 0.00001 1.89307 A11 1.80922 0.00045 0.00003 -0.00035 -0.00032 1.80890 A12 1.91872 -0.00004 0.00007 -0.00004 0.00003 1.91875 A13 1.97308 -0.00001 -0.00013 -0.00003 -0.00016 1.97292 A14 1.93339 0.00001 0.00004 0.00006 0.00009 1.93348 A15 1.93158 0.00000 0.00006 -0.00004 0.00002 1.93161 A16 1.86842 0.00000 0.00001 -0.00001 0.00000 1.86842 A17 1.87232 0.00000 0.00002 0.00003 0.00005 1.87238 A18 1.88113 -0.00001 -0.00001 0.00000 -0.00001 1.88112 A19 1.92519 -0.00001 -0.00001 0.00000 -0.00001 1.92518 A20 1.91929 0.00000 0.00009 0.00007 0.00015 1.91944 A21 1.89364 0.00000 -0.00009 -0.00011 -0.00020 1.89344 A22 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A23 1.92165 0.00000 -0.00001 0.00002 0.00001 1.92166 A24 1.89238 -0.00001 0.00001 -0.00001 0.00000 1.89237 A25 1.94866 0.00001 0.00001 0.00007 0.00008 1.94874 A26 1.92565 0.00000 0.00005 -0.00004 0.00001 1.92566 A27 1.95552 -0.00001 -0.00005 -0.00002 -0.00007 1.95545 A28 1.87603 0.00000 0.00000 0.00001 0.00000 1.87604 A29 1.88078 0.00000 0.00000 0.00003 0.00002 1.88081 A30 1.87366 0.00000 0.00000 -0.00005 -0.00005 1.87362 A31 1.92545 0.00000 0.00000 -0.00004 -0.00004 1.92542 A32 1.94759 0.00000 0.00000 0.00006 0.00007 1.94766 A33 1.95879 0.00000 -0.00001 -0.00004 -0.00005 1.95874 A34 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87452 A35 1.87672 0.00000 0.00000 0.00003 0.00003 1.87675 A36 1.87713 0.00000 0.00001 0.00000 0.00000 1.87713 A37 2.10341 0.00000 -0.00001 0.00002 0.00001 2.10342 A38 2.13381 0.00000 0.00001 -0.00002 -0.00001 2.13381 A39 2.04594 0.00000 0.00000 0.00000 -0.00001 2.04594 A40 2.12276 0.00000 0.00000 0.00001 0.00000 2.12276 A41 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 A42 2.06836 0.00000 0.00000 -0.00001 -0.00001 2.06835 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08753 0.00000 0.00000 0.00000 0.00000 2.08753 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A51 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09086 0.00000 0.00000 0.00001 0.00000 2.09086 A54 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A55 1.95558 0.00000 -0.00001 -0.00003 -0.00004 1.95554 A56 1.92011 0.00001 0.00008 0.00009 0.00017 1.92028 A57 1.96529 0.00001 -0.00005 0.00002 -0.00003 1.96527 A58 1.86198 0.00000 0.00004 0.00002 0.00006 1.86204 A59 1.87926 -0.00001 -0.00007 -0.00007 -0.00014 1.87912 A60 1.87695 -0.00001 0.00001 -0.00004 -0.00003 1.87692 D1 -0.09790 0.00034 0.00074 0.00010 0.00083 -0.09707 D2 3.07266 -0.00034 0.00031 0.00039 0.00070 3.07336 D3 3.08524 0.00034 0.00038 -0.00007 0.00031 3.08555 D4 -0.02738 -0.00034 -0.00006 0.00023 0.00017 -0.02721 D5 1.66113 -0.00001 -0.00223 -0.00140 -0.00363 1.65751 D6 -2.55385 0.00000 -0.00213 -0.00133 -0.00346 -2.55731 D7 -0.46050 0.00000 -0.00209 -0.00130 -0.00340 -0.46389 D8 -1.52141 0.00000 -0.00187 -0.00124 -0.00311 -1.52453 D9 0.54679 0.00000 -0.00177 -0.00117 -0.00295 0.54385 D10 2.64014 0.00000 -0.00174 -0.00114 -0.00288 2.63726 D11 1.48353 -0.00134 0.00000 0.00000 0.00000 1.48353 D12 -0.64159 -0.00071 0.00023 -0.00022 0.00002 -0.64158 D13 -2.82939 -0.00070 0.00005 -0.00033 -0.00027 -2.82967 D14 -1.68724 -0.00065 0.00044 -0.00030 0.00014 -1.68710 D15 2.47082 -0.00002 0.00067 -0.00051 0.00016 2.47098 D16 0.28302 -0.00002 0.00049 -0.00062 -0.00013 0.28289 D17 1.16231 -0.00017 0.00037 0.00096 0.00133 1.16364 D18 -3.02386 -0.00017 0.00033 0.00096 0.00129 -3.02257 D19 -0.93843 -0.00017 0.00038 0.00097 0.00135 -0.93707 D20 -0.96183 0.00023 0.00062 0.00077 0.00139 -0.96044 D21 1.13518 0.00023 0.00058 0.00078 0.00136 1.13654 D22 -3.06257 0.00023 0.00063 0.00078 0.00142 -3.06115 D23 -2.92887 -0.00006 0.00059 0.00116 0.00175 -2.92712 D24 -0.83186 -0.00006 0.00055 0.00116 0.00171 -0.83015 D25 1.25358 -0.00006 0.00060 0.00117 0.00177 1.25535 D26 1.16527 -0.00013 0.00025 0.00119 0.00144 1.16672 D27 -0.94461 -0.00014 0.00019 0.00110 0.00129 -0.94332 D28 -3.01167 -0.00013 0.00018 0.00114 0.00132 -3.01035 D29 -3.09570 0.00021 0.00020 0.00112 0.00132 -3.09438 D30 1.07761 0.00020 0.00014 0.00103 0.00117 1.07877 D31 -0.98946 0.00020 0.00013 0.00107 0.00120 -0.98826 D32 -1.07503 -0.00006 0.00015 0.00103 0.00118 -1.07384 D33 3.09828 -0.00007 0.00009 0.00094 0.00103 3.09931 D34 1.03122 -0.00006 0.00008 0.00098 0.00106 1.03228 D35 -3.10398 0.00000 -0.00031 -0.00106 -0.00136 -3.10535 D36 -1.01893 0.00000 -0.00028 -0.00102 -0.00130 -1.02023 D37 1.06762 -0.00001 -0.00027 -0.00113 -0.00140 1.06623 D38 -0.98937 0.00000 -0.00020 -0.00095 -0.00115 -0.99052 D39 1.09569 0.00001 -0.00017 -0.00092 -0.00109 1.09460 D40 -3.10095 0.00000 -0.00016 -0.00102 -0.00118 -3.10213 D41 1.08982 0.00000 -0.00019 -0.00093 -0.00112 1.08870 D42 -3.10831 0.00000 -0.00016 -0.00090 -0.00106 -3.10936 D43 -1.02176 0.00000 -0.00015 -0.00100 -0.00115 -1.02291 D44 -3.08884 0.00000 0.00052 -0.00021 0.00031 -3.08853 D45 -1.00650 0.00000 0.00052 -0.00020 0.00032 -1.00618 D46 1.10191 0.00000 0.00053 -0.00019 0.00034 1.10224 D47 1.07617 0.00000 0.00046 -0.00027 0.00019 1.07636 D48 -3.12468 0.00000 0.00047 -0.00027 0.00020 -3.12448 D49 -1.01627 0.00000 0.00048 -0.00026 0.00022 -1.01605 D50 -1.02100 0.00000 0.00047 -0.00031 0.00016 -1.02084 D51 1.06134 0.00000 0.00047 -0.00030 0.00017 1.06151 D52 -3.11344 0.00000 0.00048 -0.00029 0.00019 -3.11325 D53 1.01941 0.00001 0.00017 0.00205 0.00223 1.02163 D54 -2.12956 0.00001 0.00024 0.00216 0.00240 -2.12716 D55 3.12784 0.00000 0.00010 0.00199 0.00210 3.12993 D56 -0.02113 0.00000 0.00017 0.00210 0.00227 -0.01886 D57 -1.06461 0.00000 0.00012 0.00204 0.00216 -1.06246 D58 2.06961 0.00000 0.00018 0.00215 0.00233 2.07194 D59 3.13447 0.00000 0.00010 0.00004 0.00013 3.13461 D60 -0.00778 0.00000 0.00005 0.00022 0.00027 -0.00751 D61 -0.00011 0.00000 0.00004 -0.00007 -0.00003 -0.00014 D62 3.14083 0.00000 -0.00001 0.00012 0.00010 3.14093 D63 -3.13296 0.00000 -0.00006 -0.00012 -0.00018 -3.13315 D64 0.00821 0.00000 -0.00009 -0.00014 -0.00023 0.00797 D65 0.00149 0.00000 0.00000 -0.00002 -0.00002 0.00147 D66 -3.14053 0.00000 -0.00003 -0.00004 -0.00007 -3.14059 D67 -0.00103 0.00000 -0.00005 0.00012 0.00007 -0.00095 D68 3.14108 0.00000 -0.00003 0.00011 0.00007 3.14115 D69 3.14121 0.00000 0.00000 -0.00006 -0.00006 3.14116 D70 0.00013 0.00000 0.00002 -0.00008 -0.00006 0.00007 D71 0.00081 0.00000 0.00003 -0.00010 -0.00007 0.00074 D72 -3.14123 0.00000 0.00000 -0.00001 0.00000 -3.14123 D73 -3.14130 0.00000 0.00001 -0.00008 -0.00007 -3.14137 D74 -0.00015 0.00000 -0.00001 0.00001 0.00000 -0.00015 D75 0.00055 0.00000 0.00001 0.00002 0.00002 0.00057 D76 3.14091 0.00000 -0.00002 0.00008 0.00006 3.14097 D77 -3.14061 0.00000 0.00003 -0.00007 -0.00004 -3.14065 D78 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D79 -0.00173 0.00000 -0.00002 0.00004 0.00002 -0.00171 D80 3.14028 0.00000 0.00001 0.00006 0.00007 3.14035 D81 3.14109 0.00000 0.00001 -0.00002 -0.00001 3.14107 D82 -0.00009 0.00000 0.00004 0.00000 0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008235 0.001800 NO RMS Displacement 0.001966 0.001200 NO Predicted change in Energy=-9.947005D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050354 0.034508 -0.162192 2 6 0 0.434043 0.826931 0.849584 3 6 0 1.488340 0.608040 1.925872 4 1 0 2.469045 0.914480 1.519694 5 6 0 1.606943 -0.840709 2.450651 6 1 0 1.976523 -1.540236 1.696054 7 1 0 2.296813 -0.891068 3.300923 8 1 0 0.631953 -1.211078 2.788245 9 14 0 1.208000 1.817527 3.396029 10 6 0 -0.406803 1.399826 4.291629 11 1 0 -0.607039 2.099134 5.111988 12 1 0 -1.253198 1.455802 3.596954 13 1 0 -0.394508 0.387323 4.710886 14 6 0 1.136817 3.603855 2.761148 15 1 0 1.031316 4.302125 3.599944 16 1 0 2.050913 3.876642 2.220323 17 1 0 0.290428 3.770094 2.084703 18 6 0 2.673504 1.663519 4.589039 19 6 0 3.986795 1.912994 4.144777 20 6 0 5.081008 1.814539 5.004582 21 6 0 4.887534 1.462190 6.342063 22 6 0 3.597273 1.209865 6.808607 23 6 0 2.507659 1.309330 5.940103 24 1 0 1.511822 1.106630 6.327349 25 1 0 3.438066 0.934419 7.848332 26 1 0 5.737623 1.384776 7.015189 27 1 0 6.083383 2.012654 4.632831 28 1 0 4.164724 2.189797 3.106783 29 6 0 0.624131 -1.282479 -0.619203 30 1 0 0.089579 -2.138570 -0.184019 31 1 0 0.532362 -1.374400 -1.707878 32 1 0 1.682290 -1.389534 -0.367663 33 1 0 -0.775533 0.401798 -0.773095 34 1 0 -0.117575 1.765922 0.921228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341209 0.000000 3 C 2.599375 1.522448 0.000000 4 H 3.074599 2.144282 1.104839 0.000000 5 C 3.164794 2.592321 1.545423 2.165777 0.000000 6 H 3.105322 2.949446 2.215001 2.509843 1.093318 7 H 4.230417 3.525690 2.188999 2.542134 1.096093 8 H 3.254968 2.819761 2.187756 3.082552 1.096243 9 Si 4.144905 2.839837 1.924269 2.434412 2.849406 10 C 4.680770 3.589276 3.132938 4.023641 3.530491 11 H 5.701913 4.568417 4.094547 4.875477 4.541708 12 H 4.224985 3.284859 3.320730 4.296875 3.842965 13 H 4.906044 3.973588 3.368997 4.319900 3.259223 14 C 4.739889 3.443730 3.129882 3.247888 4.480131 15 H 5.773085 4.471934 4.081380 4.227368 5.301034 16 H 4.943744 3.714019 3.329708 3.072478 4.743792 17 H 4.365865 3.195051 3.385086 3.635950 4.809016 18 C 5.666461 4.438308 3.100179 3.166029 3.461417 19 C 6.129785 4.965871 3.587301 3.192437 4.014554 20 C 7.427754 6.311391 4.882761 4.447122 5.063796 21 C 8.230548 7.099610 5.637982 5.422575 5.586476 22 C 7.909117 6.757412 5.352653 5.415972 5.211338 23 C 6.700860 5.517787 4.200580 4.438177 4.196455 24 H 6.737913 5.589790 4.429690 4.905787 4.339351 25 H 8.743850 7.616966 6.243676 6.402426 5.969845 26 H 9.256513 8.151922 6.675393 6.411337 6.546014 27 H 7.956302 6.901734 5.514979 4.895002 5.739521 28 H 5.679746 4.568406 3.325589 2.649644 4.019543 29 C 1.507492 2.577417 3.286080 3.578438 3.253473 30 H 2.173541 3.159301 3.735242 4.229138 3.305801 31 H 2.146275 3.375816 4.248305 4.405330 4.328153 32 H 2.175621 2.820022 3.047657 3.080516 2.872243 33 H 1.090961 2.068067 3.528750 4.005872 4.196731 34 H 2.049340 1.091385 2.220127 2.788139 3.479601 6 7 8 9 10 6 H 0.000000 7 H 1.760571 0.000000 8 H 1.763262 1.771159 0.000000 9 Si 3.841239 2.920795 3.142241 0.000000 10 C 4.589250 3.679569 3.186848 1.893188 0.000000 11 H 5.620357 4.544625 4.229939 2.513600 1.096410 12 H 4.797996 4.265913 3.364529 2.495739 1.096400 13 H 4.292609 3.296284 2.702787 2.518405 1.095943 14 C 5.319888 4.673465 4.841405 1.897132 3.095622 15 H 6.217025 5.353517 5.586927 2.499205 3.312092 16 H 5.442698 4.894815 5.312333 2.516494 4.057744 17 H 5.585120 5.218352 5.042190 2.524684 3.312827 18 C 4.372549 2.885663 3.959052 1.895967 3.105845 19 C 4.686389 3.380960 4.780687 2.879486 4.425902 20 C 5.642579 4.239634 5.818986 4.193762 5.549446 21 C 6.250916 4.636614 6.155157 4.726981 5.677867 22 C 6.027278 4.290566 5.551342 4.209936 4.733274 23 C 5.139464 3.442598 4.450274 2.901670 3.349588 24 H 5.354507 3.710292 4.321019 3.031554 2.812693 25 H 6.790475 5.031281 6.171054 5.057279 5.258303 26 H 7.141062 5.551072 7.118524 5.814041 6.721010 27 H 6.173653 4.954159 6.596441 5.033598 6.527977 28 H 4.548795 3.608117 4.914051 2.994072 4.788191 29 C 2.693663 4.280007 3.408205 5.106176 5.689803 30 H 2.730061 4.309636 3.160500 5.451450 5.726960 31 H 3.701331 5.332446 4.500190 6.057619 6.676259 32 H 2.090026 3.752949 3.330886 4.967450 5.818405 33 H 4.176363 5.263880 4.155181 4.829108 5.175273 34 H 3.989522 4.307182 3.593059 2.807927 3.402541 11 12 13 14 15 11 H 0.000000 12 H 1.768255 0.000000 13 H 1.770974 1.766307 0.000000 14 C 3.291150 3.320373 4.061097 0.000000 15 H 3.134271 3.649736 4.311942 1.096491 0.000000 16 H 4.311145 4.321195 4.935416 1.096574 1.767475 17 H 3.572395 3.166328 4.336947 1.096169 1.768595 18 C 3.350403 4.055412 3.325089 3.076930 3.261492 19 C 4.698240 5.288352 4.673753 3.591075 3.839225 20 C 5.696175 6.498637 5.666081 4.877632 4.955915 21 C 5.666491 6.726386 5.631700 5.610487 5.518593 22 C 4.620125 5.822566 4.583811 5.307256 5.142152 23 C 3.318269 4.433492 3.283846 4.153289 4.075875 24 H 2.636615 3.901579 2.600855 4.369732 4.228571 25 H 5.020659 6.352482 4.983122 6.188787 5.931500 26 H 6.662374 7.782092 6.626293 6.647450 6.505701 27 H 6.708116 7.430246 6.679136 5.523009 5.641977 28 H 5.176755 5.489344 5.158358 3.359650 3.810955 29 C 6.767395 5.366426 5.677651 5.963714 7.011049 30 H 6.818438 5.386865 5.529428 6.538054 7.529130 31 H 7.737844 6.272121 6.720363 6.717185 7.787481 32 H 6.887554 5.694840 5.767319 5.917848 6.968547 33 H 6.127278 4.520665 5.497221 5.138202 6.131943 34 H 4.232384 2.923238 4.042120 2.887352 3.863651 16 17 18 19 20 16 H 0.000000 17 H 1.768913 0.000000 18 C 3.300961 4.048259 0.000000 19 C 3.362600 4.621239 1.408667 0.000000 20 C 4.602808 5.941341 2.447766 1.395083 0.000000 21 C 5.555604 6.677194 2.831176 2.417151 1.396581 22 C 5.527683 6.309141 2.446556 2.782465 2.412801 23 C 4.542738 5.082871 1.406531 2.403217 2.784342 24 H 4.983096 5.156150 2.163644 3.396960 3.871684 25 H 6.500412 7.153188 3.426242 3.869759 3.400116 26 H 6.541556 7.724724 3.918256 3.403480 2.158328 27 H 5.055240 6.568095 3.427986 2.154949 1.087292 28 H 2.845954 4.307221 2.167438 1.088903 2.140569 29 C 6.059303 5.740293 6.324920 6.649366 7.815512 30 H 6.768343 6.332436 6.626811 7.095205 8.213587 31 H 6.731285 6.395937 7.311948 7.549413 8.713014 32 H 5.879299 5.879892 5.905296 6.048103 7.118874 33 H 5.387382 4.544084 6.499251 7.010631 8.347242 34 H 3.293194 2.353050 4.610146 5.220992 6.610704 21 22 23 24 25 21 C 0.000000 22 C 1.395030 0.000000 23 C 2.418418 1.396943 0.000000 24 H 3.394418 2.142749 1.087538 0.000000 25 H 2.156003 1.087311 2.155818 2.460378 0.000000 26 H 1.087079 2.157399 3.405021 4.290441 2.486949 27 H 2.157438 3.399885 3.871618 4.958976 4.301133 28 H 3.393951 3.871146 3.398351 4.310822 4.958457 29 C 8.612145 8.379959 7.299976 7.399353 9.194130 30 H 8.864288 8.509568 7.432361 7.412962 9.228992 31 H 9.582031 9.412896 8.342411 8.466388 10.251580 32 H 7.964065 7.869109 6.910355 7.147243 8.716999 33 H 9.155339 8.789574 7.527947 7.493003 9.610781 34 H 7.384364 6.983590 5.682380 5.684694 7.830629 26 27 28 29 30 26 H 0.000000 27 H 2.487852 0.000000 28 H 4.289254 2.457937 0.000000 29 C 9.567967 8.261065 6.202861 0.000000 30 H 9.805252 8.738443 6.794921 1.099101 0.000000 31 H 10.526143 9.082431 7.005606 1.096395 1.761294 32 H 8.868428 7.479935 5.571882 1.092901 1.769607 33 H 10.200236 8.880519 6.531197 2.195343 2.747526 34 H 8.459609 7.231096 4.826428 3.495112 4.063194 31 32 33 34 31 H 0.000000 32 H 1.765995 0.000000 33 H 2.395681 3.068247 0.000000 34 H 4.146835 3.854563 2.272548 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0721329 0.3193236 0.2960620 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9565232458 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000096 0.000142 -0.000163 Rot= 1.000000 -0.000021 -0.000010 -0.000030 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) = -796.931691893 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 0.001216557 0.000733112 -0.001028309 2 6 -0.001842057 -0.001512899 0.001495089 3 6 0.000361830 0.002371609 0.000109951 4 1 0.000264920 -0.001594329 -0.000574373 5 6 -0.000004498 0.000008393 -0.000001781 6 1 0.000001420 -0.000007724 -0.000000022 7 1 -0.000000182 -0.000003910 0.000004143 8 1 -0.000002579 0.000001760 0.000003412 9 14 -0.000004221 -0.000001279 0.000000026 10 6 0.000004834 0.000006066 0.000001964 11 1 -0.000003333 0.000002692 -0.000004113 12 1 -0.000001231 -0.000000726 -0.000003059 13 1 -0.000000846 0.000000629 -0.000004105 14 6 0.000000349 0.000001779 -0.000006507 15 1 0.000002446 -0.000001167 -0.000004298 16 1 0.000004655 -0.000002779 -0.000001397 17 1 0.000003268 0.000000994 -0.000003923 18 6 0.000001712 0.000002605 -0.000001736 19 6 -0.000002585 0.000001999 0.000007845 20 6 -0.000002331 0.000003081 -0.000001953 21 6 -0.000004492 0.000003934 0.000004355 22 6 -0.000000840 0.000001863 0.000000691 23 6 -0.000008706 0.000005533 0.000003243 24 1 0.000000278 0.000002026 -0.000002650 25 1 -0.000005059 0.000005664 0.000001622 26 1 -0.000003567 0.000004569 0.000003337 27 1 -0.000001142 0.000000014 0.000002771 28 1 0.000002360 0.000000204 -0.000003304 29 6 -0.000007247 -0.000008344 0.000000964 30 1 0.000006769 -0.000001067 0.000002505 31 1 0.000006956 -0.000004606 0.000001866 32 1 0.000009705 -0.000005502 0.000007460 33 1 0.000002753 -0.000005918 -0.000002278 34 1 0.000004105 -0.000008273 -0.000007438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371609 RMS 0.000439510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338500 RMS 0.000160903 Search for a local minimum. Step number 5 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 4 5 DE= -1.19D-07 DEPred=-9.95D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.20D-02 DXMaxT set to 7.36D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00052 0.00091 0.00099 0.00159 0.00183 Eigenvalues --- 0.00328 0.00954 0.01451 0.01989 0.02007 Eigenvalues --- 0.02072 0.02125 0.02142 0.02145 0.02163 Eigenvalues --- 0.02261 0.02483 0.02951 0.03117 0.03142 Eigenvalues --- 0.03380 0.03794 0.04522 0.04841 0.05016 Eigenvalues --- 0.05262 0.05277 0.05491 0.05593 0.05697 Eigenvalues --- 0.06849 0.07153 0.08527 0.09564 0.12758 Eigenvalues --- 0.13216 0.13828 0.14529 0.15121 0.15257 Eigenvalues --- 0.15890 0.15923 0.15947 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16032 0.16093 0.16290 Eigenvalues --- 0.16344 0.16645 0.16829 0.17390 0.17833 Eigenvalues --- 0.18554 0.19705 0.19791 0.20034 0.20396 Eigenvalues --- 0.21690 0.22015 0.22039 0.23468 0.27723 Eigenvalues --- 0.29151 0.31851 0.33327 0.33762 0.33863 Eigenvalues --- 0.33907 0.34060 0.34085 0.34089 0.34098 Eigenvalues --- 0.34146 0.34231 0.34362 0.34438 0.34602 Eigenvalues --- 0.34767 0.34876 0.34999 0.35099 0.35125 Eigenvalues --- 0.35128 0.35153 0.35896 0.41347 0.41404 Eigenvalues --- 0.44661 0.45540 0.46282 0.46340 0.60453 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.54282517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18318 -0.04075 -0.17791 0.03548 Iteration 1 RMS(Cart)= 0.00213102 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.53452 -0.00001 0.00000 0.00000 0.00000 2.53452 R2 2.84875 0.00000 0.00004 0.00001 0.00005 2.84880 R3 2.06162 0.00000 0.00000 0.00000 0.00000 2.06161 R4 2.87701 -0.00001 0.00000 -0.00004 -0.00005 2.87696 R5 2.06242 -0.00001 0.00000 -0.00001 -0.00001 2.06240 R6 2.08784 0.00000 0.00000 0.00001 0.00001 2.08785 R7 2.92043 0.00000 0.00002 -0.00001 0.00001 2.92044 R8 3.63634 0.00000 -0.00002 -0.00003 -0.00005 3.63629 R9 2.06607 0.00001 0.00001 0.00000 0.00001 2.06609 R10 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 R11 2.07160 0.00000 -0.00001 0.00000 0.00000 2.07160 R12 3.57761 0.00000 0.00001 -0.00001 0.00000 3.57761 R13 3.58506 0.00000 -0.00001 -0.00001 -0.00002 3.58504 R14 3.58286 0.00000 0.00000 0.00000 0.00000 3.58286 R15 2.07191 0.00000 0.00000 0.00000 -0.00001 2.07191 R16 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R17 2.07103 0.00000 0.00000 0.00000 0.00001 2.07104 R18 2.07207 0.00000 0.00000 0.00000 0.00000 2.07206 R19 2.07223 0.00000 0.00000 0.00000 0.00001 2.07223 R20 2.07146 0.00000 0.00000 0.00000 -0.00001 2.07145 R21 2.66199 0.00000 0.00000 0.00000 -0.00001 2.66199 R22 2.65796 0.00000 0.00000 0.00000 0.00001 2.65797 R23 2.63633 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05515 0.00000 0.00000 -0.00001 -0.00001 2.05514 R32 2.07700 0.00000 0.00001 -0.00001 -0.00001 2.07699 R33 2.07189 0.00000 -0.00001 0.00000 -0.00001 2.07187 R34 2.06528 0.00001 0.00002 0.00002 0.00004 2.06533 A1 2.26007 -0.00002 -0.00006 -0.00004 -0.00011 2.25996 A2 2.02649 0.00001 0.00002 0.00004 0.00006 2.02654 A3 1.99599 0.00001 0.00005 0.00000 0.00005 1.99604 A4 2.27374 -0.00003 -0.00007 -0.00012 -0.00019 2.27355 A5 1.99682 0.00003 0.00002 0.00008 0.00010 1.99692 A6 2.01230 0.00002 0.00004 0.00005 0.00009 2.01239 A7 1.89117 0.00002 -0.00004 0.00006 0.00003 1.89120 A8 2.01306 -0.00016 -0.00002 -0.00010 -0.00012 2.01293 A9 1.92714 0.00019 0.00014 0.00014 0.00028 1.92743 A10 1.89307 -0.00042 0.00005 0.00000 0.00006 1.89313 A11 1.80890 0.00046 -0.00016 -0.00006 -0.00022 1.80868 A12 1.91875 -0.00003 0.00001 -0.00004 -0.00003 1.91871 A13 1.97292 0.00000 -0.00007 -0.00001 -0.00007 1.97285 A14 1.93348 0.00001 0.00004 0.00004 0.00008 1.93357 A15 1.93161 0.00000 0.00002 -0.00004 -0.00001 1.93160 A16 1.86842 0.00000 0.00001 0.00000 0.00001 1.86843 A17 1.87238 0.00000 0.00000 0.00001 0.00001 1.87238 A18 1.88112 0.00000 -0.00001 -0.00001 -0.00002 1.88110 A19 1.92518 -0.00001 -0.00003 0.00000 -0.00003 1.92515 A20 1.91944 0.00000 0.00011 0.00002 0.00014 1.91958 A21 1.89344 0.00000 -0.00010 -0.00002 -0.00012 1.89332 A22 1.91140 0.00001 0.00004 0.00009 0.00013 1.91153 A23 1.92166 0.00000 0.00001 -0.00002 -0.00001 1.92165 A24 1.89237 -0.00001 -0.00004 -0.00007 -0.00011 1.89226 A25 1.94874 0.00000 0.00004 0.00001 0.00005 1.94879 A26 1.92566 0.00000 0.00003 0.00001 0.00004 1.92570 A27 1.95545 0.00000 -0.00006 -0.00002 -0.00008 1.95537 A28 1.87604 0.00000 0.00000 0.00002 0.00003 1.87606 A29 1.88081 0.00000 0.00001 0.00001 0.00002 1.88082 A30 1.87362 0.00000 -0.00001 -0.00003 -0.00005 1.87357 A31 1.92542 0.00000 -0.00003 -0.00001 -0.00004 1.92538 A32 1.94766 0.00000 0.00001 0.00000 0.00000 1.94766 A33 1.95874 0.00000 0.00003 0.00002 0.00005 1.95878 A34 1.87452 0.00000 -0.00001 -0.00001 -0.00002 1.87450 A35 1.87675 0.00000 0.00000 0.00002 0.00002 1.87677 A36 1.87713 0.00000 0.00001 -0.00002 -0.00001 1.87713 A37 2.10342 0.00000 -0.00001 -0.00001 -0.00002 2.10339 A38 2.13381 0.00000 0.00001 0.00001 0.00002 2.13383 A39 2.04594 0.00000 0.00000 0.00001 0.00000 2.04594 A40 2.12276 0.00000 0.00000 0.00000 0.00000 2.12276 A41 2.09208 0.00000 0.00000 0.00001 0.00001 2.09209 A42 2.06835 0.00000 0.00000 -0.00001 -0.00001 2.06834 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09570 A46 2.08753 0.00000 0.00000 0.00000 0.00000 2.08754 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 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 2.09248 0.00000 0.00001 0.00000 0.00000 2.09248 A52 2.12135 0.00000 0.00000 -0.00001 -0.00001 2.12135 A53 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 A54 2.07097 0.00000 0.00000 0.00000 0.00001 2.07098 A55 1.95554 0.00000 -0.00001 0.00002 0.00001 1.95555 A56 1.92028 0.00000 0.00008 0.00000 0.00008 1.92035 A57 1.96527 0.00000 -0.00003 -0.00001 -0.00003 1.96523 A58 1.86204 0.00000 0.00002 0.00003 0.00004 1.86208 A59 1.87912 0.00000 -0.00005 -0.00003 -0.00007 1.87905 A60 1.87692 0.00000 -0.00001 -0.00001 -0.00002 1.87690 D1 -0.09707 0.00034 0.00028 -0.00008 0.00020 -0.09687 D2 3.07336 -0.00034 0.00028 -0.00008 0.00021 3.07356 D3 3.08555 0.00034 0.00009 -0.00001 0.00008 3.08563 D4 -0.02721 -0.00034 0.00009 -0.00001 0.00009 -0.02713 D5 1.65751 0.00000 -0.00133 -0.00012 -0.00145 1.65606 D6 -2.55731 0.00000 -0.00127 -0.00007 -0.00134 -2.55865 D7 -0.46389 0.00000 -0.00125 -0.00009 -0.00133 -0.46523 D8 -1.52453 0.00000 -0.00114 -0.00018 -0.00133 -1.52585 D9 0.54385 0.00000 -0.00108 -0.00014 -0.00122 0.54262 D10 2.63726 0.00000 -0.00106 -0.00016 -0.00121 2.63605 D11 1.48353 -0.00134 0.00000 0.00000 0.00000 1.48353 D12 -0.64158 -0.00069 -0.00003 0.00002 -0.00001 -0.64159 D13 -2.82967 -0.00069 -0.00014 0.00003 -0.00011 -2.82977 D14 -1.68710 -0.00066 -0.00001 0.00000 -0.00001 -1.68711 D15 2.47098 -0.00001 -0.00004 0.00001 -0.00002 2.47096 D16 0.28289 -0.00001 -0.00014 0.00003 -0.00012 0.28277 D17 1.16364 -0.00017 0.00027 0.00002 0.00029 1.16394 D18 -3.02257 -0.00017 0.00027 0.00005 0.00032 -3.02225 D19 -0.93707 -0.00017 0.00030 0.00004 0.00034 -0.93673 D20 -0.96044 0.00024 0.00029 0.00000 0.00030 -0.96014 D21 1.13654 0.00024 0.00029 0.00003 0.00032 1.13686 D22 -3.06115 0.00024 0.00032 0.00002 0.00034 -3.06081 D23 -2.92712 -0.00007 0.00045 0.00010 0.00055 -2.92657 D24 -0.83015 -0.00006 0.00045 0.00012 0.00057 -0.82957 D25 1.25535 -0.00006 0.00048 0.00012 0.00059 1.25594 D26 1.16672 -0.00014 0.00037 0.00077 0.00114 1.16786 D27 -0.94332 -0.00015 0.00026 0.00065 0.00091 -0.94241 D28 -3.01035 -0.00014 0.00030 0.00074 0.00104 -3.00931 D29 -3.09438 0.00021 0.00030 0.00088 0.00118 -3.09320 D30 1.07877 0.00020 0.00020 0.00075 0.00095 1.07972 D31 -0.98826 0.00021 0.00023 0.00084 0.00108 -0.98718 D32 -1.07384 -0.00005 0.00029 0.00083 0.00112 -1.07273 D33 3.09931 -0.00006 0.00018 0.00071 0.00089 3.10020 D34 1.03228 -0.00006 0.00022 0.00079 0.00101 1.03329 D35 -3.10535 0.00000 -0.00035 -0.00061 -0.00095 -3.10630 D36 -1.02023 0.00000 -0.00030 -0.00057 -0.00086 -1.02109 D37 1.06623 0.00000 -0.00034 -0.00061 -0.00095 1.06527 D38 -0.99052 0.00000 -0.00020 -0.00052 -0.00072 -0.99124 D39 1.09460 0.00000 -0.00015 -0.00048 -0.00063 1.09397 D40 -3.10213 0.00000 -0.00019 -0.00053 -0.00072 -3.10285 D41 1.08870 0.00000 -0.00021 -0.00057 -0.00078 1.08792 D42 -3.10936 0.00000 -0.00016 -0.00053 -0.00069 -3.11006 D43 -1.02291 0.00000 -0.00021 -0.00058 -0.00078 -1.02370 D44 -3.08853 0.00000 0.00041 -0.00003 0.00039 -3.08814 D45 -1.00618 0.00000 0.00039 -0.00005 0.00034 -1.00584 D46 1.10224 0.00000 0.00042 -0.00006 0.00036 1.10261 D47 1.07636 0.00000 0.00035 -0.00010 0.00025 1.07661 D48 -3.12448 0.00000 0.00032 -0.00012 0.00020 -3.12427 D49 -1.01605 0.00000 0.00036 -0.00013 0.00023 -1.01583 D50 -1.02084 0.00000 0.00034 -0.00008 0.00026 -1.02059 D51 1.06151 0.00000 0.00031 -0.00010 0.00021 1.06172 D52 -3.11325 0.00000 0.00035 -0.00012 0.00023 -3.11302 D53 1.02163 0.00001 0.00057 0.00228 0.00285 1.02448 D54 -2.12716 0.00000 0.00061 0.00240 0.00301 -2.12415 D55 3.12993 0.00000 0.00048 0.00225 0.00273 3.13267 D56 -0.01886 0.00000 0.00052 0.00238 0.00290 -0.01596 D57 -1.06246 0.00000 0.00051 0.00230 0.00281 -1.05964 D58 2.07194 0.00000 0.00055 0.00243 0.00298 2.07492 D59 3.13461 0.00000 0.00008 0.00007 0.00014 3.13475 D60 -0.00751 0.00000 0.00007 0.00015 0.00022 -0.00729 D61 -0.00014 0.00000 0.00004 -0.00005 -0.00001 -0.00015 D62 3.14093 0.00000 0.00003 0.00004 0.00006 3.14099 D63 -3.13315 0.00000 -0.00005 -0.00013 -0.00018 -3.13333 D64 0.00797 0.00000 -0.00010 -0.00009 -0.00019 0.00778 D65 0.00147 0.00000 -0.00001 -0.00001 -0.00002 0.00145 D66 -3.14059 0.00000 -0.00006 0.00003 -0.00003 -3.14063 D67 -0.00095 0.00000 -0.00004 0.00006 0.00002 -0.00093 D68 3.14115 0.00000 -0.00001 0.00005 0.00004 3.14119 D69 3.14116 0.00000 -0.00003 -0.00003 -0.00006 3.14110 D70 0.00007 0.00000 0.00000 -0.00003 -0.00004 0.00004 D71 0.00074 0.00000 0.00001 0.00000 0.00001 0.00074 D72 -3.14123 0.00000 0.00002 0.00000 0.00001 -3.14122 D73 -3.14137 0.00000 -0.00001 0.00000 -0.00001 -3.14138 D74 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D75 0.00057 0.00000 0.00002 -0.00005 -0.00004 0.00053 D76 3.14097 0.00000 0.00001 0.00001 0.00001 3.14098 D77 -3.14065 0.00000 0.00001 -0.00005 -0.00005 -3.14069 D78 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -0.00171 0.00000 -0.00001 0.00006 0.00005 -0.00166 D80 3.14035 0.00000 0.00003 0.00003 0.00006 3.14041 D81 3.14107 0.00000 -0.00001 0.00000 0.00000 3.14107 D82 -0.00005 0.00000 0.00004 -0.00003 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010318 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-4.943164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051312 0.034527 -0.162690 2 6 0 0.434677 0.827132 0.849064 3 6 0 1.487914 0.607719 1.926247 4 1 0 2.469213 0.913210 1.520781 5 6 0 1.604746 -0.841017 2.451481 6 1 0 1.974584 -1.540964 1.697389 7 1 0 2.293609 -0.891841 3.302546 8 1 0 0.629067 -1.210510 2.788039 9 14 0 1.207944 1.817814 3.395942 10 6 0 -0.406823 1.400680 4.291871 11 1 0 -0.606435 2.099722 5.112605 12 1 0 -1.253422 1.457355 3.597496 13 1 0 -0.394910 0.387973 4.710656 14 6 0 1.137330 3.604012 2.760660 15 1 0 1.032436 4.302494 3.599352 16 1 0 2.051377 3.876282 2.219486 17 1 0 0.290807 3.770504 2.084451 18 6 0 2.673571 1.663759 4.588794 19 6 0 3.986512 1.916038 4.145091 20 6 0 5.080834 1.817451 5.004739 21 6 0 4.887823 1.462109 6.341496 22 6 0 3.597917 1.206935 6.807473 23 6 0 2.508187 1.306597 5.939137 24 1 0 1.512629 1.101699 6.325934 25 1 0 3.439079 0.929160 7.846635 26 1 0 5.737996 1.384592 7.014503 27 1 0 6.082928 2.017808 4.633434 28 1 0 4.164080 2.195257 3.107679 29 6 0 0.624524 -1.283202 -0.618353 30 1 0 0.089765 -2.138614 -0.182094 31 1 0 0.532620 -1.376342 -1.706904 32 1 0 1.682692 -1.390374 -0.366802 33 1 0 -0.773722 0.402113 -0.774565 34 1 0 -0.116276 1.766567 0.919890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341208 0.000000 3 C 2.599237 1.522423 0.000000 4 H 3.074477 2.144283 1.104842 0.000000 5 C 3.164432 2.592205 1.545431 2.165829 0.000000 6 H 3.105003 2.949381 2.214963 2.509745 1.093325 7 H 4.230120 3.525630 2.189069 2.542387 1.096096 8 H 3.254340 2.819468 2.187753 3.082575 1.096242 9 Si 4.145090 2.840067 1.924244 2.434201 2.849358 10 C 4.681814 3.590265 3.132889 4.023450 3.529682 11 H 5.703193 4.569594 4.094539 4.875308 4.540798 12 H 4.226792 3.286448 3.321125 4.297307 3.842524 13 H 4.906480 3.974037 3.368419 4.319071 3.257746 14 C 4.739898 3.443687 3.130004 3.248327 4.480218 15 H 5.773311 4.472085 4.081435 4.227533 5.301024 16 H 4.943087 3.713366 3.329713 3.072877 4.744071 17 H 4.366295 3.195359 3.385455 3.636937 4.809083 18 C 5.666326 4.438262 3.100026 3.165089 3.461848 19 C 6.130487 4.966392 3.588588 3.192940 4.017770 20 C 7.428138 6.311667 4.883609 4.447041 5.066533 21 C 8.230083 7.099332 5.637711 5.421278 5.587056 22 C 7.907979 6.756699 5.351406 5.413812 5.209751 23 C 6.699753 5.517080 4.199128 4.436005 4.194304 24 H 6.736212 5.588692 4.427400 4.903068 4.335206 25 H 8.742232 7.615960 6.241904 6.399791 5.967075 26 H 9.255980 8.151601 6.675109 6.410002 6.546622 27 H 7.957174 6.902312 5.516464 4.895681 5.743511 28 H 5.681456 4.569634 3.328353 2.652257 4.024891 29 C 1.507518 2.577375 3.285728 3.578127 3.252728 30 H 2.173567 3.158781 3.733934 4.227905 3.303732 31 H 2.146347 3.376072 4.248396 4.405723 4.327609 32 H 2.175639 2.820142 3.047686 3.080274 2.872384 33 H 1.090959 2.068100 3.528690 4.005803 4.196410 34 H 2.049398 1.091378 2.220160 2.788197 3.479538 6 7 8 9 10 6 H 0.000000 7 H 1.760587 0.000000 8 H 1.763273 1.771148 0.000000 9 Si 3.841121 2.920551 3.142514 0.000000 10 C 4.588650 3.677873 3.186361 1.893189 0.000000 11 H 5.619604 4.542688 4.229386 2.513638 1.096407 12 H 4.797952 4.264638 3.363999 2.495772 1.096403 13 H 4.291279 3.293756 2.701876 2.518344 1.095946 14 C 5.319992 4.673683 4.841354 1.897122 3.095753 15 H 6.217002 5.353481 5.586963 2.499163 3.312336 16 H 5.442889 4.895578 5.312408 2.516489 4.057848 17 H 5.585394 5.218470 5.041822 2.524708 3.312923 18 C 4.372534 2.886155 3.960320 1.895967 3.105833 19 C 4.689346 3.385261 4.784280 2.879464 4.425893 20 C 5.645024 4.243388 5.822416 4.193746 5.549437 21 C 6.250850 4.637482 6.156861 4.726978 5.677852 22 C 6.024875 4.288426 5.551033 4.209952 4.733258 23 C 5.136707 3.439590 4.449307 2.901692 3.349569 24 H 5.349813 3.704727 4.317834 3.031585 2.812667 25 H 6.786714 5.027613 6.169582 5.057305 5.258292 26 H 7.140998 5.551988 7.120302 5.814038 6.720995 27 H 6.177679 4.959462 6.600918 5.033573 6.527969 28 H 4.554357 3.614805 4.919120 2.994044 4.788196 29 C 2.692910 4.279305 3.407171 5.106000 5.690097 30 H 2.728037 4.307445 3.158151 5.450319 5.726218 31 H 3.700753 5.332018 4.499036 6.057865 6.676805 32 H 2.090159 3.753115 3.330991 4.967504 5.818874 33 H 4.176038 5.263617 4.154579 4.829527 5.176923 34 H 3.989482 4.307172 3.592842 2.808384 3.404196 11 12 13 14 15 11 H 0.000000 12 H 1.768272 0.000000 13 H 1.770985 1.766280 0.000000 14 C 3.291695 3.320259 4.061176 0.000000 15 H 3.134970 3.649652 4.312283 1.096488 0.000000 16 H 4.311643 4.321089 4.935437 1.096577 1.767464 17 H 3.572993 3.166166 4.336897 1.096166 1.768602 18 C 3.350057 4.055434 3.325365 3.076799 3.261172 19 C 4.697338 5.288399 4.674581 3.589393 3.836609 20 C 5.695291 6.498676 5.666891 4.876363 4.953795 21 C 5.666003 6.726399 5.632110 5.610377 5.518256 22 C 4.620197 5.822556 4.583668 5.308217 5.143561 23 C 3.318594 4.433476 3.283444 4.154525 4.077724 24 H 2.637925 3.901526 2.599468 4.371910 4.232012 25 H 5.021087 6.352459 4.982642 6.190317 5.933862 26 H 6.661863 7.782104 6.626725 6.647340 6.505360 27 H 6.707003 7.430297 6.680173 5.521075 5.638847 28 H 5.175584 5.489422 5.159477 3.356520 3.806493 29 C 6.767815 5.367562 5.677183 5.963687 7.011094 30 H 6.817773 5.387063 5.527889 6.537196 7.528335 31 H 7.738616 6.273472 6.719985 6.717792 7.788155 32 H 6.888017 5.696137 5.767107 5.917967 6.968642 33 H 6.129326 4.523114 5.498304 5.138296 6.132400 34 H 4.234396 2.925455 4.043274 2.887242 3.863934 16 17 18 19 20 16 H 0.000000 17 H 1.768906 0.000000 18 C 3.300910 4.048169 0.000000 19 C 3.360842 4.619905 1.408664 0.000000 20 C 4.601525 5.940274 2.447764 1.395082 0.000000 21 C 5.555593 6.677100 2.831172 2.417148 1.396581 22 C 5.528727 6.309976 2.446557 2.782465 2.412804 23 C 4.543981 5.083917 1.406535 2.403220 2.784346 24 H 4.985125 5.158057 2.163643 3.396958 3.871684 25 H 6.502003 7.154552 3.426246 3.869760 3.400116 26 H 6.541549 7.724627 3.918252 3.403477 2.158328 27 H 5.053166 6.566425 3.427982 2.154947 1.087292 28 H 2.842226 4.304724 2.167444 1.088907 2.140563 29 C 6.058838 5.740773 6.324362 6.650451 7.816131 30 H 6.767161 6.332087 6.625365 7.095729 8.213674 31 H 6.731510 6.397100 7.311751 7.550827 8.713938 32 H 5.878987 5.880532 5.904871 6.049556 7.119759 33 H 5.386592 4.544585 6.499323 7.011049 8.347416 34 H 3.292198 2.353228 4.610279 5.220837 6.610487 21 22 23 24 25 21 C 0.000000 22 C 1.395028 0.000000 23 C 2.418418 1.396944 0.000000 24 H 3.394417 2.142751 1.087534 0.000000 25 H 2.156000 1.087311 2.155822 2.460388 0.000000 26 H 1.087080 2.157396 3.405020 4.290440 2.486941 27 H 2.157441 3.399888 3.871622 4.958976 4.301133 28 H 3.393948 3.871150 3.398361 4.310827 4.958461 29 C 8.611152 8.377633 7.297665 7.395918 9.190880 30 H 8.862493 8.506108 7.428843 7.408009 9.224404 31 H 9.581301 9.410845 8.340442 8.463309 10.248559 32 H 7.963089 7.866660 6.907963 7.143673 8.713535 33 H 9.155053 8.788986 7.527470 7.492256 9.609920 34 H 7.384274 6.983700 5.682624 5.685129 7.830811 26 27 28 29 30 26 H 0.000000 27 H 2.487856 0.000000 28 H 4.289250 2.457925 0.000000 29 C 9.566880 8.262694 6.205760 0.000000 30 H 9.803392 8.739746 6.797432 1.099098 0.000000 31 H 10.525286 9.084386 7.008854 1.096388 1.761313 32 H 8.867333 7.481989 5.575488 1.092923 1.769574 33 H 10.199868 8.880911 6.532157 2.195401 2.748076 34 H 8.459475 7.230745 4.826142 3.495150 4.062913 31 32 33 34 31 H 0.000000 32 H 1.765994 0.000000 33 H 2.395556 3.068102 0.000000 34 H 4.147167 3.854626 2.272696 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0718209 0.3193143 0.2961251 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9599108523 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000015 0.000084 -0.000127 Rot= 1.000000 -0.000017 -0.000015 -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) = -796.931691955 A.U. after 7 cycles NFock= 7 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 0.001212838 0.000727633 -0.001029970 2 6 -0.001844252 -0.001515881 0.001489766 3 6 0.000367709 0.002374516 0.000113701 4 1 0.000265870 -0.001603191 -0.000576350 5 6 0.000004127 0.000006557 -0.000005373 6 1 0.000000852 -0.000006001 0.000012200 7 1 0.000002080 -0.000000889 0.000003940 8 1 -0.000002814 0.000004021 0.000002606 9 14 -0.000009320 -0.000003632 0.000007335 10 6 0.000003761 0.000004684 -0.000001069 11 1 -0.000001938 0.000003316 -0.000003954 12 1 -0.000000011 0.000000914 -0.000004323 13 1 -0.000002370 0.000003625 -0.000001365 14 6 0.000002868 0.000000390 -0.000007597 15 1 0.000000017 0.000000140 -0.000004211 16 1 0.000002028 -0.000001972 -0.000002564 17 1 0.000002594 -0.000000223 -0.000004080 18 6 -0.000000111 -0.000000864 0.000003404 19 6 -0.000000698 0.000004121 0.000004378 20 6 -0.000002373 0.000001857 -0.000001665 21 6 -0.000004199 0.000003488 0.000004526 22 6 -0.000002072 0.000002934 0.000001360 23 6 -0.000004845 0.000005815 0.000001047 24 1 -0.000002381 0.000001537 -0.000002462 25 1 -0.000005151 0.000005539 0.000001583 26 1 -0.000003484 0.000004495 0.000003331 27 1 -0.000000803 -0.000000050 0.000003363 28 1 0.000001104 -0.000001254 -0.000002391 29 6 0.000000409 -0.000007785 -0.000000239 30 1 0.000004922 -0.000000835 0.000000785 31 1 0.000004337 -0.000001939 0.000001797 32 1 0.000002386 -0.000001468 0.000003218 33 1 0.000002349 -0.000005444 -0.000000122 34 1 0.000006575 -0.000004154 -0.000010606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374516 RMS 0.000439928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340537 RMS 0.000161094 Search for a local minimum. Step number 6 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 4 5 6 DE= -6.23D-08 DEPred=-4.94D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.86D-03 DXMaxT set to 7.36D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00034 0.00091 0.00097 0.00142 0.00181 Eigenvalues --- 0.00301 0.01036 0.01444 0.01986 0.02044 Eigenvalues --- 0.02070 0.02125 0.02143 0.02145 0.02164 Eigenvalues --- 0.02266 0.02483 0.02963 0.03058 0.03181 Eigenvalues --- 0.03429 0.03810 0.04471 0.04851 0.05093 Eigenvalues --- 0.05270 0.05304 0.05510 0.05575 0.05688 Eigenvalues --- 0.06849 0.07153 0.08488 0.09562 0.12866 Eigenvalues --- 0.13408 0.13959 0.14638 0.15118 0.15456 Eigenvalues --- 0.15880 0.15894 0.15950 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16031 0.16124 0.16270 Eigenvalues --- 0.16331 0.16684 0.16777 0.17514 0.17951 Eigenvalues --- 0.18593 0.19703 0.19801 0.20055 0.20563 Eigenvalues --- 0.21761 0.22015 0.22039 0.23473 0.28522 Eigenvalues --- 0.29811 0.32260 0.33554 0.33770 0.33870 Eigenvalues --- 0.33935 0.34080 0.34088 0.34090 0.34124 Eigenvalues --- 0.34143 0.34237 0.34367 0.34468 0.34608 Eigenvalues --- 0.34786 0.34887 0.34980 0.35110 0.35126 Eigenvalues --- 0.35130 0.35153 0.39455 0.41357 0.41410 Eigenvalues --- 0.44669 0.45541 0.46279 0.46338 0.60607 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.48302114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76199 -0.58008 -0.33956 0.16420 -0.00655 Iteration 1 RMS(Cart)= 0.00308414 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 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 2.53452 0.00000 0.00000 0.00000 0.00000 2.53451 R2 2.84880 0.00000 0.00003 -0.00002 0.00001 2.84880 R3 2.06161 0.00000 0.00000 0.00000 0.00000 2.06162 R4 2.87696 0.00001 -0.00004 0.00002 -0.00002 2.87695 R5 2.06240 0.00000 -0.00001 -0.00001 -0.00002 2.06238 R6 2.08785 0.00000 0.00001 0.00000 0.00001 2.08786 R7 2.92044 0.00000 -0.00002 0.00002 0.00000 2.92044 R8 3.63629 0.00001 -0.00002 0.00003 0.00001 3.63630 R9 2.06609 0.00000 0.00000 -0.00001 0.00000 2.06608 R10 2.07132 0.00000 0.00001 0.00001 0.00002 2.07134 R11 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R12 3.57761 0.00000 0.00000 -0.00002 -0.00002 3.57759 R13 3.58504 0.00000 -0.00001 -0.00001 -0.00002 3.58502 R14 3.58286 0.00000 0.00000 0.00000 0.00000 3.58286 R15 2.07191 0.00000 -0.00001 0.00000 -0.00001 2.07190 R16 2.07190 0.00000 0.00001 0.00000 0.00001 2.07191 R17 2.07104 0.00000 0.00001 -0.00001 0.00000 2.07104 R18 2.07206 0.00000 -0.00001 0.00001 0.00000 2.07206 R19 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R20 2.07145 0.00000 0.00000 -0.00001 -0.00001 2.07144 R21 2.66199 0.00000 0.00000 0.00000 -0.00001 2.66198 R22 2.65797 0.00000 0.00001 0.00000 0.00001 2.65797 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05774 0.00000 0.00001 0.00000 0.00001 2.05774 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63984 0.00000 0.00000 0.00000 0.00000 2.63984 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 -0.00001 0.00000 -0.00001 2.05514 R32 2.07699 0.00000 0.00000 -0.00001 -0.00001 2.07699 R33 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R34 2.06533 0.00000 0.00002 -0.00001 0.00002 2.06534 A1 2.25996 0.00000 -0.00003 0.00002 -0.00001 2.25995 A2 2.02654 0.00000 0.00004 -0.00001 0.00002 2.02657 A3 1.99604 0.00000 -0.00001 -0.00001 -0.00002 1.99602 A4 2.27355 0.00001 -0.00013 0.00003 -0.00009 2.27345 A5 1.99692 0.00001 0.00005 -0.00004 0.00002 1.99694 A6 2.01239 0.00000 0.00007 0.00001 0.00007 2.01247 A7 1.89120 0.00001 0.00008 0.00002 0.00011 1.89130 A8 2.01293 -0.00013 -0.00005 0.00004 -0.00001 2.01292 A9 1.92743 0.00017 0.00015 0.00010 0.00026 1.92768 A10 1.89313 -0.00043 0.00009 -0.00007 0.00001 1.89315 A11 1.80868 0.00047 -0.00023 0.00003 -0.00020 1.80848 A12 1.91871 -0.00004 -0.00006 -0.00012 -0.00019 1.91852 A13 1.97285 0.00001 0.00000 0.00005 0.00005 1.97290 A14 1.93357 0.00000 0.00005 -0.00001 0.00004 1.93360 A15 1.93160 -0.00001 -0.00005 0.00001 -0.00004 1.93156 A16 1.86843 -0.00001 0.00000 -0.00004 -0.00004 1.86839 A17 1.87238 0.00000 0.00000 0.00001 0.00001 1.87239 A18 1.88110 0.00000 -0.00001 -0.00001 -0.00002 1.88107 A19 1.92515 0.00000 -0.00001 0.00002 0.00001 1.92516 A20 1.91958 0.00000 0.00006 0.00009 0.00015 1.91973 A21 1.89332 0.00000 -0.00006 -0.00007 -0.00013 1.89320 A22 1.91153 0.00000 0.00009 -0.00003 0.00006 1.91158 A23 1.92165 0.00000 0.00000 0.00001 0.00001 1.92166 A24 1.89226 0.00000 -0.00008 -0.00002 -0.00010 1.89216 A25 1.94879 0.00000 0.00004 -0.00003 0.00001 1.94880 A26 1.92570 0.00000 0.00000 -0.00001 -0.00002 1.92568 A27 1.95537 0.00000 -0.00003 0.00005 0.00002 1.95538 A28 1.87606 0.00000 0.00002 0.00002 0.00004 1.87610 A29 1.88082 0.00000 0.00002 -0.00001 0.00001 1.88084 A30 1.87357 0.00000 -0.00005 -0.00001 -0.00006 1.87351 A31 1.92538 0.00000 -0.00003 -0.00001 -0.00004 1.92533 A32 1.94766 0.00000 0.00001 0.00003 0.00005 1.94771 A33 1.95878 0.00000 0.00002 0.00001 0.00003 1.95881 A34 1.87450 0.00000 -0.00001 0.00001 0.00000 1.87450 A35 1.87677 0.00000 0.00002 -0.00003 0.00000 1.87676 A36 1.87713 0.00000 -0.00001 -0.00002 -0.00003 1.87710 A37 2.10339 0.00000 -0.00001 -0.00002 -0.00002 2.10337 A38 2.13383 0.00000 0.00000 0.00001 0.00001 2.13384 A39 2.04594 0.00000 0.00000 0.00001 0.00001 2.04595 A40 2.12276 0.00000 0.00000 -0.00001 0.00000 2.12276 A41 2.09209 0.00000 0.00001 0.00000 0.00000 2.09209 A42 2.06834 0.00000 -0.00001 0.00001 0.00000 2.06834 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.09570 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08754 0.00000 0.00000 0.00000 0.00001 2.08754 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09248 0.00000 0.00000 0.00000 0.00001 2.09248 A52 2.12135 0.00000 -0.00001 0.00000 -0.00001 2.12134 A53 2.09086 0.00000 0.00000 -0.00001 -0.00001 2.09085 A54 2.07098 0.00000 0.00000 0.00001 0.00002 2.07099 A55 1.95555 0.00000 0.00001 0.00002 0.00003 1.95558 A56 1.92035 0.00000 0.00003 -0.00004 -0.00001 1.92034 A57 1.96523 0.00000 0.00001 -0.00002 -0.00001 1.96522 A58 1.86208 0.00000 0.00002 0.00002 0.00003 1.86212 A59 1.87905 0.00000 -0.00004 0.00001 -0.00002 1.87903 A60 1.87690 0.00000 -0.00003 0.00001 -0.00001 1.87689 D1 -0.09687 0.00033 -0.00018 0.00003 -0.00015 -0.09702 D2 3.07356 -0.00035 0.00006 -0.00017 -0.00011 3.07346 D3 3.08563 0.00034 -0.00012 0.00009 -0.00004 3.08559 D4 -0.02713 -0.00034 0.00012 -0.00011 0.00000 -0.02712 D5 1.65606 0.00000 -0.00024 0.00004 -0.00021 1.65585 D6 -2.55865 0.00000 -0.00020 0.00005 -0.00015 -2.55880 D7 -0.46523 0.00000 -0.00021 0.00002 -0.00019 -0.46542 D8 -1.52585 0.00000 -0.00030 -0.00002 -0.00031 -1.52617 D9 0.54262 0.00000 -0.00025 -0.00001 -0.00026 0.54236 D10 2.63605 0.00000 -0.00026 -0.00004 -0.00030 2.63575 D11 1.48353 -0.00134 0.00000 0.00000 0.00000 1.48353 D12 -0.64159 -0.00070 -0.00014 0.00005 -0.00009 -0.64168 D13 -2.82977 -0.00069 -0.00014 0.00010 -0.00005 -2.82982 D14 -1.68711 -0.00066 -0.00024 0.00020 -0.00004 -1.68716 D15 2.47096 -0.00002 -0.00039 0.00025 -0.00014 2.47082 D16 0.28277 0.00000 -0.00039 0.00030 -0.00009 0.28268 D17 1.16394 -0.00017 0.00023 0.00023 0.00046 1.16440 D18 -3.02225 -0.00017 0.00027 0.00021 0.00048 -3.02177 D19 -0.93673 -0.00017 0.00026 0.00019 0.00045 -0.93629 D20 -0.96014 0.00024 0.00009 0.00023 0.00032 -0.95982 D21 1.13686 0.00024 0.00013 0.00021 0.00033 1.13719 D22 -3.06081 0.00023 0.00012 0.00019 0.00030 -3.06051 D23 -2.92657 -0.00007 0.00034 0.00030 0.00064 -2.92593 D24 -0.82957 -0.00007 0.00038 0.00028 0.00066 -0.82892 D25 1.25594 -0.00007 0.00037 0.00026 0.00063 1.25657 D26 1.16786 -0.00014 0.00095 0.00029 0.00125 1.16911 D27 -0.94241 -0.00014 0.00081 0.00026 0.00107 -0.94133 D28 -3.00931 -0.00014 0.00091 0.00028 0.00118 -3.00813 D29 -3.09320 0.00021 0.00100 0.00038 0.00138 -3.09181 D30 1.07972 0.00020 0.00086 0.00035 0.00121 1.08093 D31 -0.98718 0.00021 0.00095 0.00037 0.00132 -0.98586 D32 -1.07273 -0.00006 0.00095 0.00026 0.00121 -1.07151 D33 3.10020 -0.00007 0.00081 0.00023 0.00104 3.10123 D34 1.03329 -0.00006 0.00091 0.00024 0.00115 1.03444 D35 -3.10630 0.00000 -0.00076 -0.00019 -0.00095 -3.10725 D36 -1.02109 0.00000 -0.00071 -0.00020 -0.00091 -1.02200 D37 1.06527 0.00000 -0.00080 -0.00019 -0.00098 1.06429 D38 -0.99124 0.00000 -0.00064 -0.00008 -0.00072 -0.99196 D39 1.09397 0.00000 -0.00058 -0.00009 -0.00067 1.09330 D40 -3.10285 0.00000 -0.00067 -0.00008 -0.00075 -3.10360 D41 1.08792 0.00000 -0.00068 -0.00012 -0.00080 1.08711 D42 -3.11006 0.00000 -0.00063 -0.00013 -0.00076 -3.11082 D43 -1.02370 0.00000 -0.00071 -0.00012 -0.00084 -1.02453 D44 -3.08814 0.00000 -0.00005 0.00042 0.00037 -3.08777 D45 -1.00584 0.00000 -0.00008 0.00045 0.00038 -1.00546 D46 1.10261 0.00000 -0.00007 0.00046 0.00039 1.10300 D47 1.07661 0.00000 -0.00013 0.00036 0.00023 1.07684 D48 -3.12427 0.00000 -0.00016 0.00039 0.00023 -3.12404 D49 -1.01583 0.00000 -0.00015 0.00040 0.00025 -1.01558 D50 -1.02059 0.00000 -0.00013 0.00038 0.00025 -1.02034 D51 1.06172 0.00000 -0.00016 0.00041 0.00025 1.06197 D52 -3.11302 0.00000 -0.00015 0.00042 0.00026 -3.11276 D53 1.02448 0.00000 0.00243 0.00195 0.00438 1.02886 D54 -2.12415 0.00000 0.00255 0.00208 0.00463 -2.11952 D55 3.13267 0.00000 0.00238 0.00193 0.00431 3.13698 D56 -0.01596 0.00000 0.00250 0.00207 0.00456 -0.01140 D57 -1.05964 0.00000 0.00244 0.00189 0.00433 -1.05532 D58 2.07492 0.00000 0.00256 0.00202 0.00457 2.07949 D59 3.13475 0.00000 0.00006 0.00017 0.00023 3.13498 D60 -0.00729 0.00000 0.00018 0.00009 0.00028 -0.00701 D61 -0.00015 0.00000 -0.00005 0.00004 -0.00001 -0.00016 D62 3.14099 0.00000 0.00007 -0.00003 0.00004 3.14103 D63 -3.13333 0.00000 -0.00013 -0.00012 -0.00025 -3.13357 D64 0.00778 0.00000 -0.00012 -0.00014 -0.00026 0.00752 D65 0.00145 0.00000 -0.00002 0.00001 -0.00001 0.00145 D66 -3.14063 0.00000 -0.00001 -0.00001 -0.00002 -3.14065 D67 -0.00093 0.00000 0.00007 -0.00009 -0.00002 -0.00095 D68 3.14119 0.00000 0.00007 -0.00003 0.00003 3.14122 D69 3.14110 0.00000 -0.00005 -0.00002 -0.00006 3.14104 D70 0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00002 D71 0.00074 0.00000 -0.00003 0.00008 0.00005 0.00079 D72 -3.14122 0.00000 0.00000 0.00004 0.00004 -3.14118 D73 -3.14138 0.00000 -0.00003 0.00003 0.00000 -3.14138 D74 -0.00015 0.00000 0.00000 -0.00002 -0.00001 -0.00016 D75 0.00053 0.00000 -0.00003 -0.00003 -0.00006 0.00047 D76 3.14098 0.00000 0.00003 -0.00005 -0.00001 3.14097 D77 -3.14069 0.00000 -0.00006 0.00001 -0.00005 -3.14075 D78 -0.00024 0.00000 0.00000 -0.00001 0.00000 -0.00025 D79 -0.00166 0.00000 0.00006 -0.00001 0.00004 -0.00162 D80 3.14041 0.00000 0.00005 0.00001 0.00006 3.14046 D81 3.14107 0.00000 -0.00001 0.00000 -0.00001 3.14106 D82 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.015674 0.001800 NO RMS Displacement 0.003084 0.001200 NO Predicted change in Energy=-3.510582D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052201 0.034311 -0.163113 2 6 0 0.435483 0.827113 0.848516 3 6 0 1.487514 0.607093 1.926741 4 1 0 2.469572 0.911232 1.522079 5 6 0 1.602148 -0.841469 2.452940 6 1 0 1.972236 -1.542264 1.699761 7 1 0 2.289833 -0.892572 3.304951 8 1 0 0.625629 -1.209710 2.788435 9 14 0 1.208050 1.818161 3.395738 10 6 0 -0.406766 1.402090 4.292051 11 1 0 -0.605604 2.101106 5.112989 12 1 0 -1.253511 1.459527 3.597907 13 1 0 -0.395542 0.389278 4.710597 14 6 0 1.138224 3.604113 2.759707 15 1 0 1.034002 4.302980 3.598162 16 1 0 2.052222 3.875683 2.218099 17 1 0 0.291571 3.770821 2.083723 18 6 0 2.673769 1.664103 4.588479 19 6 0 3.986205 1.920704 4.145770 20 6 0 5.080605 1.821946 5.005297 21 6 0 4.888172 1.462086 6.340930 22 6 0 3.598777 1.202534 6.805899 23 6 0 2.508962 1.302417 5.937692 24 1 0 1.513801 1.094111 6.323680 25 1 0 3.440404 0.921215 7.844178 26 1 0 5.738406 1.384457 7.013849 27 1 0 6.082303 2.025732 4.634790 28 1 0 4.163307 2.203552 3.109258 29 6 0 0.624538 -1.284224 -0.617553 30 1 0 0.088751 -2.138896 -0.181116 31 1 0 0.533310 -1.377946 -1.706110 32 1 0 1.682448 -1.392172 -0.365215 33 1 0 -0.771898 0.402375 -0.775962 34 1 0 -0.114539 1.767157 0.918309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341205 0.000000 3 C 2.599171 1.522415 0.000000 4 H 3.074499 2.144361 1.104848 0.000000 5 C 3.164342 2.592190 1.545431 2.165845 0.000000 6 H 3.105225 2.949606 2.214997 2.509693 1.093324 7 H 4.230080 3.525621 2.189104 2.542567 1.096104 8 H 3.253927 2.819235 2.187724 3.082560 1.096243 9 Si 4.145301 2.840313 1.924250 2.434041 2.849177 10 C 4.682943 3.591367 3.132892 4.023308 3.528686 11 H 5.704525 4.570848 4.094557 4.875156 4.539689 12 H 4.228640 3.288130 3.321545 4.297794 3.841916 13 H 4.907089 3.974666 3.367966 4.318328 3.256150 14 C 4.739812 3.443578 3.130170 3.248973 4.480238 15 H 5.773445 4.472185 4.081532 4.227877 5.300913 16 H 4.942306 3.712598 3.329784 3.073531 4.744390 17 H 4.366586 3.195601 3.385867 3.638184 4.809069 18 C 5.666257 4.438221 3.099891 3.164067 3.462195 19 C 6.131993 4.967440 3.590699 3.194208 4.022313 20 C 7.429195 6.312344 4.885046 4.447437 5.070302 21 C 8.229686 7.099032 5.637425 5.419815 5.587556 22 C 7.906332 6.755575 5.349595 5.410981 5.206989 23 C 6.698029 5.515881 4.196971 4.433082 4.190711 24 H 6.733345 5.586724 4.423907 4.899215 4.328614 25 H 8.739750 7.614309 6.239272 6.396213 5.962524 26 H 9.255517 8.151255 6.674807 6.408490 6.547157 27 H 7.959130 6.903560 5.518890 4.897234 5.749182 28 H 5.684647 4.571894 3.332701 2.656683 4.032672 29 C 1.507521 2.577372 3.285611 3.578017 3.252642 30 H 2.173589 3.158729 3.733638 4.227583 3.303322 31 H 2.146339 3.376087 4.248351 4.405752 4.327576 32 H 2.175638 2.820158 3.047642 3.080116 2.872580 33 H 1.090961 2.068115 3.528662 4.005878 4.196314 34 H 2.049398 1.091365 2.220193 2.788329 3.479517 6 7 8 9 10 6 H 0.000000 7 H 1.760569 0.000000 8 H 1.763279 1.771141 0.000000 9 Si 3.840934 2.920029 3.142615 0.000000 10 C 4.587901 3.675798 3.185624 1.893178 0.000000 11 H 5.618677 4.540338 4.228592 2.513633 1.096403 12 H 4.797828 4.263036 3.363218 2.495751 1.096408 13 H 4.289797 3.290929 2.700788 2.518346 1.095945 14 C 5.320175 4.673722 4.841123 1.897113 3.095800 15 H 6.217001 5.353209 5.586786 2.499119 3.312470 16 H 5.443273 4.896321 5.312407 2.516517 4.057901 17 H 5.585780 5.218398 5.041220 2.524717 3.312894 18 C 4.372372 2.886424 3.961545 1.895969 3.105836 19 C 4.693739 3.391044 4.789084 2.879446 4.425896 20 C 5.648578 4.248317 5.826854 4.193731 5.549436 21 C 6.250540 4.638206 6.158570 4.726970 5.677841 22 C 6.020980 4.284792 5.549644 4.209962 4.733248 23 C 5.132284 3.434723 4.446970 2.901706 3.349559 24 H 5.342402 3.696195 4.312122 3.031596 2.812641 25 H 6.780716 5.021775 6.166388 5.057325 5.258286 26 H 7.140676 5.552787 7.122100 5.814031 6.720985 27 H 6.183659 4.966669 6.606996 5.033555 6.527972 28 H 4.562742 3.624112 4.926302 2.994018 4.788206 29 C 2.693106 4.279327 3.406804 5.106054 5.690702 30 H 2.727854 4.307058 3.157508 5.450230 5.726547 31 H 3.701009 5.332138 4.498640 6.057988 6.677594 32 H 2.090606 3.753483 3.331016 4.967500 5.819178 33 H 4.176254 5.263548 4.154134 4.829878 5.178562 34 H 3.989683 4.307113 3.592625 2.808825 3.405995 11 12 13 14 15 11 H 0.000000 12 H 1.768299 0.000000 13 H 1.770989 1.766245 0.000000 14 C 3.292097 3.319974 4.061228 0.000000 15 H 3.135485 3.649376 4.312560 1.096487 0.000000 16 H 4.312024 4.320828 4.935495 1.096578 1.767464 17 H 3.573419 3.165772 4.336752 1.096160 1.768594 18 C 3.349682 4.055442 3.325772 3.076677 3.260864 19 C 4.696038 5.288427 4.675895 3.586925 3.832834 20 C 5.694076 6.498701 5.668118 4.874542 4.950813 21 C 5.665489 6.726400 5.632631 5.610307 5.517978 22 C 4.620628 5.822539 4.583259 5.309762 5.145912 23 C 3.319422 4.433450 3.282641 4.156479 4.080722 24 H 2.640396 3.901459 2.597002 4.375279 4.237392 25 H 5.022123 6.352435 4.981643 6.192723 5.937656 26 H 6.661331 7.782108 6.627267 6.647275 6.505083 27 H 6.705405 7.430335 6.681781 5.518255 5.634340 28 H 5.173776 5.489469 5.161296 3.351848 3.799892 29 C 6.768517 5.368924 5.677178 5.963691 7.011189 30 H 6.818159 5.388073 5.527663 6.536971 7.528228 31 H 7.739576 6.275075 6.720116 6.717913 7.788383 32 H 6.888316 5.697225 5.766755 5.918124 6.968759 33 H 6.131320 4.525512 5.499468 5.138157 6.132615 34 H 4.236509 2.927822 4.044621 2.886966 3.864086 16 17 18 19 20 16 H 0.000000 17 H 1.768883 0.000000 18 C 3.300925 4.048077 0.000000 19 C 3.358295 4.617931 1.408660 0.000000 20 C 4.599718 5.938733 2.447756 1.395081 0.000000 21 C 5.555699 6.677036 2.831162 2.417148 1.396584 22 C 5.530413 6.311312 2.446556 2.782473 2.412810 23 C 4.545952 5.085560 1.406540 2.403229 2.784352 24 H 4.988269 5.160993 2.163640 3.396958 3.871688 25 H 6.504513 7.156692 3.426250 3.869767 3.400121 26 H 6.541664 7.724564 3.918242 3.403475 2.158328 27 H 5.050174 6.563981 3.427976 2.154947 1.087292 28 H 2.836700 4.300976 2.167447 1.088910 2.140566 29 C 6.058370 5.741188 6.324141 6.652941 7.818009 30 H 6.766580 6.332091 6.625267 7.098764 8.216188 31 H 6.731057 6.397739 7.311462 7.553018 8.715514 32 H 5.878821 5.881184 5.904458 6.052391 7.121827 33 H 5.385529 4.544799 6.499370 7.012012 8.348049 34 H 3.290925 2.353249 4.610361 5.220745 6.610294 21 22 23 24 25 21 C 0.000000 22 C 1.395028 0.000000 23 C 2.418416 1.396946 0.000000 24 H 3.394419 2.142759 1.087531 0.000000 25 H 2.155998 1.087311 2.155826 2.460408 0.000000 26 H 1.087080 2.157395 3.405019 4.290445 2.486937 27 H 2.157443 3.399893 3.871628 4.958979 4.301135 28 H 3.393951 3.871161 3.398373 4.310829 4.958472 29 C 8.610533 8.374826 7.294725 7.391075 9.186619 30 H 8.862201 8.503166 7.425623 7.402397 9.219718 31 H 9.580473 9.407990 8.337581 8.458720 10.244283 32 H 7.962150 7.863186 6.904388 7.138022 8.708404 33 H 9.154755 8.787928 7.526438 7.490517 9.608304 34 H 7.384105 6.983641 5.682689 5.685290 7.830766 26 27 28 29 30 26 H 0.000000 27 H 2.487854 0.000000 28 H 4.289252 2.457928 0.000000 29 C 9.566180 8.266203 6.211006 0.000000 30 H 9.803068 8.744126 6.803339 1.099095 0.000000 31 H 10.524332 9.087538 7.013685 1.096385 1.761330 32 H 8.866287 7.486043 5.581743 1.092932 1.769564 33 H 10.199495 8.882094 6.534174 2.195391 2.748202 34 H 8.459257 7.230487 4.826040 3.495145 4.062919 31 32 33 34 31 H 0.000000 32 H 1.765990 0.000000 33 H 2.395471 3.068049 0.000000 34 H 4.147162 3.854602 2.272731 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0714773 0.3192743 0.2962005 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9569435902 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000048 -0.000004 -0.000105 Rot= 1.000000 -0.000019 -0.000022 -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) = -796.931692011 A.U. after 7 cycles NFock= 7 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 0.001211918 0.000727951 -0.001040498 2 6 -0.001843449 -0.001524666 0.001491904 3 6 0.000377688 0.002384373 0.000116848 4 1 0.000261329 -0.001606254 -0.000577785 5 6 0.000002575 0.000001565 -0.000003172 6 1 0.000000097 -0.000004576 0.000006935 7 1 0.000001667 0.000000671 0.000002828 8 1 -0.000001784 0.000003148 0.000001894 9 14 -0.000006658 -0.000001880 0.000004707 10 6 -0.000001066 0.000002965 -0.000006365 11 1 -0.000000394 0.000004604 -0.000003490 12 1 0.000000265 0.000001787 -0.000003267 13 1 -0.000003090 0.000004184 0.000000715 14 6 0.000005746 0.000000139 -0.000005993 15 1 -0.000000575 0.000000970 -0.000004841 16 1 0.000000706 -0.000000607 -0.000003407 17 1 0.000001088 -0.000002455 -0.000004929 18 6 -0.000004617 -0.000002624 0.000008962 19 6 0.000001549 0.000001974 -0.000000650 20 6 -0.000002834 0.000003112 -0.000000446 21 6 -0.000004421 0.000001968 0.000003709 22 6 -0.000002528 0.000002773 0.000001498 23 6 -0.000001854 0.000006257 0.000000330 24 1 -0.000003787 0.000002212 -0.000002371 25 1 -0.000005154 0.000005915 0.000001745 26 1 -0.000003678 0.000004410 0.000003411 27 1 -0.000000642 -0.000000081 0.000003751 28 1 0.000000228 -0.000000895 -0.000001033 29 6 0.000007869 -0.000007618 0.000005523 30 1 0.000002455 -0.000001934 0.000000369 31 1 0.000002972 -0.000003991 0.000001791 32 1 -0.000000056 -0.000000650 0.000004738 33 1 0.000002844 -0.000003445 0.000001917 34 1 0.000005593 0.000000693 -0.000005328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384373 RMS 0.000441197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340593 RMS 0.000161087 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -5.58D-08 DEPred=-3.51D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.19D-02 DXMaxT set to 7.36D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00020 0.00085 0.00095 0.00130 0.00193 Eigenvalues --- 0.00307 0.01064 0.01435 0.01970 0.01988 Eigenvalues --- 0.02069 0.02125 0.02142 0.02145 0.02164 Eigenvalues --- 0.02272 0.02485 0.02924 0.03078 0.03268 Eigenvalues --- 0.03351 0.03780 0.04528 0.04862 0.05111 Eigenvalues --- 0.05262 0.05301 0.05513 0.05591 0.05721 Eigenvalues --- 0.06842 0.07152 0.08586 0.09627 0.12881 Eigenvalues --- 0.13318 0.13934 0.14554 0.15138 0.15668 Eigenvalues --- 0.15863 0.15896 0.15955 0.16001 0.16003 Eigenvalues --- 0.16008 0.16030 0.16041 0.16134 0.16219 Eigenvalues --- 0.16358 0.16627 0.16924 0.17203 0.18036 Eigenvalues --- 0.18572 0.19704 0.19791 0.20047 0.20793 Eigenvalues --- 0.22011 0.22023 0.22319 0.23499 0.28425 Eigenvalues --- 0.29998 0.32247 0.33583 0.33754 0.33868 Eigenvalues --- 0.33928 0.34081 0.34090 0.34093 0.34121 Eigenvalues --- 0.34144 0.34244 0.34377 0.34490 0.34644 Eigenvalues --- 0.34772 0.34898 0.34973 0.35123 0.35127 Eigenvalues --- 0.35133 0.35153 0.39000 0.41349 0.41430 Eigenvalues --- 0.44680 0.45540 0.46278 0.46335 0.60719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.46438630D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90092 -0.81214 -0.24061 0.14345 0.00838 Iteration 1 RMS(Cart)= 0.00371074 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 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 2.53451 0.00000 -0.00001 0.00001 0.00000 2.53451 R2 2.84880 0.00000 -0.00001 0.00001 0.00000 2.84880 R3 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R4 2.87695 0.00000 -0.00001 -0.00001 -0.00002 2.87693 R5 2.06238 0.00000 -0.00002 0.00001 -0.00001 2.06237 R6 2.08786 0.00000 0.00001 0.00000 0.00001 2.08787 R7 2.92044 0.00000 0.00000 0.00000 0.00000 2.92044 R8 3.63630 0.00000 0.00002 0.00000 0.00002 3.63632 R9 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R10 2.07134 0.00000 0.00002 0.00000 0.00002 2.07135 R11 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R12 3.57759 0.00000 -0.00002 0.00000 -0.00002 3.57757 R13 3.58502 0.00000 -0.00001 0.00000 -0.00002 3.58501 R14 3.58286 0.00000 0.00000 -0.00001 0.00000 3.58286 R15 2.07190 0.00000 -0.00001 0.00000 0.00000 2.07190 R16 2.07191 0.00000 0.00001 0.00000 0.00001 2.07192 R17 2.07104 0.00000 0.00000 0.00000 0.00000 2.07103 R18 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R19 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R20 2.07144 0.00000 -0.00001 0.00000 -0.00001 2.07144 R21 2.66198 0.00000 -0.00001 0.00000 0.00000 2.66198 R22 2.65797 0.00000 0.00000 0.00000 0.00000 2.65798 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05774 0.00000 0.00001 0.00000 0.00001 2.05775 R25 2.63916 0.00000 0.00000 0.00000 0.00001 2.63917 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63984 0.00000 0.00000 0.00000 0.00000 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07699 0.00000 -0.00001 0.00000 -0.00001 2.07698 R33 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R34 2.06534 0.00000 0.00001 -0.00001 0.00000 2.06534 A1 2.25995 -0.00001 -0.00001 -0.00002 -0.00002 2.25993 A2 2.02657 0.00000 0.00003 -0.00001 0.00001 2.02658 A3 1.99602 0.00001 -0.00002 0.00003 0.00001 1.99603 A4 2.27345 0.00001 -0.00009 0.00004 -0.00005 2.27340 A5 1.99694 0.00001 0.00002 0.00001 0.00003 1.99697 A6 2.01247 -0.00001 0.00007 -0.00005 0.00002 2.01249 A7 1.89130 0.00001 0.00011 0.00001 0.00013 1.89143 A8 2.01292 -0.00014 -0.00002 0.00000 -0.00002 2.01290 A9 1.92768 0.00017 0.00021 0.00000 0.00021 1.92789 A10 1.89315 -0.00043 0.00002 -0.00005 -0.00003 1.89312 A11 1.80848 0.00047 -0.00015 0.00006 -0.00010 1.80838 A12 1.91852 -0.00003 -0.00018 -0.00001 -0.00019 1.91833 A13 1.97290 0.00001 0.00007 -0.00001 0.00006 1.97295 A14 1.93360 0.00000 0.00003 -0.00001 0.00001 1.93362 A15 1.93156 -0.00001 -0.00004 0.00000 -0.00004 1.93151 A16 1.86839 0.00000 -0.00003 0.00001 -0.00002 1.86837 A17 1.87239 0.00000 0.00000 0.00001 0.00001 1.87240 A18 1.88107 0.00000 -0.00002 0.00000 -0.00002 1.88106 A19 1.92516 0.00000 0.00000 0.00004 0.00004 1.92520 A20 1.91973 0.00000 0.00012 -0.00002 0.00010 1.91983 A21 1.89320 0.00000 -0.00009 -0.00001 -0.00010 1.89310 A22 1.91158 0.00000 0.00006 -0.00006 0.00000 1.91158 A23 1.92166 0.00000 0.00001 0.00002 0.00002 1.92168 A24 1.89216 0.00000 -0.00010 0.00004 -0.00007 1.89209 A25 1.94880 0.00000 0.00000 -0.00007 -0.00007 1.94873 A26 1.92568 0.00000 -0.00002 0.00000 -0.00002 1.92567 A27 1.95538 0.00000 0.00002 0.00008 0.00010 1.95548 A28 1.87610 0.00000 0.00004 0.00001 0.00005 1.87615 A29 1.88084 0.00000 0.00001 -0.00001 0.00000 1.88083 A30 1.87351 0.00000 -0.00005 -0.00001 -0.00006 1.87345 A31 1.92533 0.00000 -0.00004 0.00003 -0.00001 1.92532 A32 1.94771 0.00000 0.00003 0.00007 0.00010 1.94781 A33 1.95881 0.00000 0.00004 -0.00008 -0.00005 1.95876 A34 1.87450 0.00000 0.00000 0.00001 0.00001 1.87451 A35 1.87676 0.00000 -0.00001 -0.00001 -0.00001 1.87675 A36 1.87710 0.00000 -0.00003 -0.00001 -0.00004 1.87705 A37 2.10337 -0.00001 -0.00002 -0.00003 -0.00006 2.10331 A38 2.13384 0.00000 0.00001 0.00002 0.00004 2.13388 A39 2.04595 0.00000 0.00001 0.00001 0.00002 2.04597 A40 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12275 A41 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A42 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A45 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09569 A46 2.08754 0.00000 0.00001 0.00001 0.00001 2.08756 A47 2.09744 0.00000 0.00000 -0.00001 -0.00001 2.09743 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09820 A49 2.09511 0.00000 0.00000 0.00000 -0.00001 2.09510 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09248 0.00000 0.00000 0.00000 0.00001 2.09249 A52 2.12134 0.00000 -0.00001 0.00000 -0.00001 2.12133 A53 2.09085 0.00000 -0.00001 -0.00001 -0.00001 2.09084 A54 2.07099 0.00000 0.00001 0.00001 0.00003 2.07102 A55 1.95558 0.00000 0.00003 0.00000 0.00003 1.95561 A56 1.92034 0.00000 -0.00003 0.00001 -0.00002 1.92032 A57 1.96522 -0.00001 -0.00001 -0.00001 -0.00002 1.96520 A58 1.86212 0.00000 0.00002 -0.00001 0.00001 1.86213 A59 1.87903 0.00000 0.00000 0.00001 0.00000 1.87903 A60 1.87689 0.00000 -0.00001 0.00001 0.00000 1.87688 D1 -0.09702 0.00034 -0.00027 0.00012 -0.00015 -0.09717 D2 3.07346 -0.00034 -0.00020 0.00005 -0.00015 3.07331 D3 3.08559 0.00034 -0.00009 0.00002 -0.00007 3.08552 D4 -0.02712 -0.00034 -0.00001 -0.00005 -0.00006 -0.02718 D5 1.65585 0.00000 0.00033 -0.00013 0.00019 1.65605 D6 -2.55880 0.00000 0.00035 -0.00014 0.00021 -2.55859 D7 -0.46542 0.00000 0.00031 -0.00013 0.00018 -0.46523 D8 -1.52617 0.00000 0.00015 -0.00004 0.00011 -1.52606 D9 0.54236 0.00000 0.00017 -0.00005 0.00013 0.54249 D10 2.63575 0.00000 0.00013 -0.00004 0.00010 2.63584 D11 1.48353 -0.00134 0.00000 0.00000 0.00000 1.48353 D12 -0.64168 -0.00070 -0.00010 0.00006 -0.00004 -0.64173 D13 -2.82982 -0.00069 -0.00001 0.00007 0.00006 -2.82976 D14 -1.68716 -0.00066 -0.00008 0.00007 -0.00001 -1.68716 D15 2.47082 -0.00001 -0.00018 0.00013 -0.00005 2.47077 D16 0.28268 0.00000 -0.00009 0.00014 0.00005 0.28273 D17 1.16440 -0.00017 0.00023 0.00000 0.00023 1.16463 D18 -3.02177 -0.00017 0.00025 0.00000 0.00025 -3.02153 D19 -0.93629 -0.00017 0.00021 -0.00001 0.00021 -0.93608 D20 -0.95982 0.00024 0.00008 0.00002 0.00010 -0.95972 D21 1.13719 0.00024 0.00010 0.00002 0.00012 1.13731 D22 -3.06051 0.00024 0.00006 0.00002 0.00008 -3.06043 D23 -2.92593 -0.00007 0.00034 -0.00001 0.00033 -2.92560 D24 -0.82892 -0.00007 0.00036 -0.00001 0.00035 -0.82857 D25 1.25657 -0.00007 0.00033 -0.00002 0.00031 1.25688 D26 1.16911 -0.00014 0.00100 -0.00007 0.00092 1.17003 D27 -0.94133 -0.00014 0.00084 -0.00001 0.00083 -0.94050 D28 -3.00813 -0.00014 0.00095 -0.00004 0.00092 -3.00721 D29 -3.09181 0.00020 0.00114 -0.00003 0.00111 -3.09070 D30 1.08093 0.00020 0.00099 0.00003 0.00102 1.08195 D31 -0.98586 0.00020 0.00110 0.00001 0.00110 -0.98476 D32 -1.07151 -0.00007 0.00101 -0.00006 0.00094 -1.07057 D33 3.10123 -0.00006 0.00085 0.00000 0.00085 3.10208 D34 1.03444 -0.00006 0.00096 -0.00002 0.00094 1.03537 D35 -3.10725 0.00000 -0.00072 -0.00023 -0.00095 -3.10821 D36 -1.02200 0.00000 -0.00068 -0.00026 -0.00095 -1.02295 D37 1.06429 0.00000 -0.00075 -0.00022 -0.00097 1.06332 D38 -0.99196 0.00000 -0.00053 -0.00028 -0.00080 -0.99276 D39 1.09330 0.00000 -0.00049 -0.00031 -0.00080 1.09250 D40 -3.10360 0.00000 -0.00055 -0.00027 -0.00082 -3.10442 D41 1.08711 0.00000 -0.00062 -0.00026 -0.00087 1.08624 D42 -3.11082 0.00000 -0.00058 -0.00029 -0.00087 -3.11169 D43 -1.02453 0.00000 -0.00064 -0.00025 -0.00089 -1.02542 D44 -3.08777 0.00000 0.00030 -0.00012 0.00018 -3.08759 D45 -1.00546 0.00000 0.00030 -0.00005 0.00025 -1.00521 D46 1.10300 0.00000 0.00031 -0.00007 0.00024 1.10324 D47 1.07684 0.00000 0.00018 -0.00011 0.00007 1.07691 D48 -3.12404 0.00000 0.00018 -0.00004 0.00014 -3.12390 D49 -1.01558 0.00000 0.00019 -0.00007 0.00012 -1.01546 D50 -1.02034 0.00000 0.00020 -0.00012 0.00008 -1.02026 D51 1.06197 0.00000 0.00020 -0.00005 0.00015 1.06212 D52 -3.11276 0.00000 0.00021 -0.00008 0.00014 -3.11262 D53 1.02886 0.00000 0.00385 0.00152 0.00538 1.03424 D54 -2.11952 0.00000 0.00406 0.00164 0.00570 -2.11382 D55 3.13698 0.00000 0.00381 0.00158 0.00538 -3.14082 D56 -0.01140 0.00000 0.00402 0.00169 0.00570 -0.00569 D57 -1.05532 0.00000 0.00381 0.00154 0.00535 -1.04997 D58 2.07949 0.00000 0.00402 0.00165 0.00568 2.08516 D59 3.13498 0.00000 0.00020 0.00008 0.00028 3.13526 D60 -0.00701 0.00000 0.00023 0.00017 0.00040 -0.00661 D61 -0.00016 0.00000 0.00000 -0.00002 -0.00003 -0.00019 D62 3.14103 0.00000 0.00003 0.00006 0.00009 3.14112 D63 -3.13357 0.00000 -0.00021 -0.00013 -0.00033 -3.13391 D64 0.00752 0.00000 -0.00021 -0.00013 -0.00034 0.00718 D65 0.00145 0.00000 -0.00001 -0.00002 -0.00002 0.00142 D66 -3.14065 0.00000 -0.00001 -0.00002 -0.00003 -3.14067 D67 -0.00095 0.00000 -0.00002 0.00005 0.00003 -0.00092 D68 3.14122 0.00000 0.00003 0.00005 0.00007 3.14129 D69 3.14104 0.00000 -0.00005 -0.00003 -0.00008 3.14095 D70 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D71 0.00079 0.00000 0.00005 -0.00004 0.00001 0.00081 D72 -3.14118 0.00000 0.00004 0.00001 0.00004 -3.14113 D73 -3.14138 0.00000 0.00001 -0.00004 -0.00003 -3.14141 D74 -0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00016 D75 0.00047 0.00000 -0.00006 0.00000 -0.00006 0.00041 D76 3.14097 0.00000 -0.00002 0.00004 0.00002 3.14099 D77 -3.14075 0.00000 -0.00005 -0.00005 -0.00009 -3.14084 D78 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -0.00162 0.00000 0.00004 0.00003 0.00007 -0.00156 D80 3.14046 0.00000 0.00004 0.00003 0.00007 3.14054 D81 3.14106 0.00000 0.00000 -0.00001 -0.00002 3.14105 D82 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.019384 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-2.615447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052827 0.033843 -0.163296 2 6 0 0.436232 0.826945 0.848051 3 6 0 1.487219 0.606463 1.927184 4 1 0 2.469981 0.909171 1.523151 5 6 0 1.599750 -0.841868 2.454473 6 1 0 1.969761 -1.543631 1.702161 7 1 0 2.286564 -0.893167 3.307185 8 1 0 0.622490 -1.208747 2.789306 9 14 0 1.208313 1.818630 3.395392 10 6 0 -0.406700 1.403988 4.291993 11 1 0 -0.604623 2.103114 5.113056 12 1 0 -1.253530 1.462336 3.598026 13 1 0 -0.396462 0.391116 4.710417 14 6 0 1.139496 3.604268 2.758397 15 1 0 1.035784 4.303645 3.596488 16 1 0 2.053530 3.875068 2.216465 17 1 0 0.292828 3.771082 2.082462 18 6 0 2.674005 1.664501 4.588154 19 6 0 3.985848 1.926420 4.146804 20 6 0 5.080265 1.827414 5.006277 21 6 0 4.888439 1.461898 6.340464 22 6 0 3.599643 1.196956 6.804052 23 6 0 2.509799 1.297187 5.935920 24 1 0 1.515095 1.084689 6.320794 25 1 0 3.441760 0.911237 7.841203 26 1 0 5.738689 1.384099 7.013344 27 1 0 6.081499 2.035444 4.636877 28 1 0 4.162445 2.213810 3.111452 29 6 0 0.624176 -1.285565 -0.616447 30 1 0 0.087157 -2.139430 -0.179953 31 1 0 0.533772 -1.379832 -1.705025 32 1 0 1.681762 -1.394429 -0.363153 33 1 0 -0.770446 0.402341 -0.776997 34 1 0 -0.112782 1.767649 0.916785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341206 0.000000 3 C 2.599130 1.522404 0.000000 4 H 3.074562 2.144447 1.104851 0.000000 5 C 3.164262 2.592162 1.545432 2.165826 0.000000 6 H 3.105316 2.949720 2.215036 2.509681 1.093322 7 H 4.230032 3.525600 2.189121 2.542606 1.096113 8 H 3.253676 2.819079 2.187693 3.082523 1.096244 9 Si 4.145465 2.840510 1.924259 2.433969 2.849000 10 C 4.683809 3.592249 3.132938 4.023260 3.527916 11 H 5.705613 4.571898 4.094575 4.875049 4.538749 12 H 4.230214 3.289587 3.322038 4.298329 3.841651 13 H 4.907401 3.975072 3.367642 4.317816 3.254903 14 C 4.739733 3.443475 3.130281 3.249549 4.480215 15 H 5.773507 4.472226 4.081608 4.228250 5.300807 16 H 4.941769 3.712042 3.329890 3.074192 4.744686 17 H 4.366690 3.195665 3.386073 3.639142 4.808923 18 C 5.666207 4.438187 3.099786 3.163288 3.462442 19 C 6.134123 4.968943 3.593348 3.196280 4.027514 20 C 7.430782 6.313385 4.886872 4.448474 5.074520 21 C 8.229300 7.098726 5.637119 5.418575 5.587821 22 C 7.904219 6.754112 5.347417 5.408038 5.203385 23 C 6.695759 5.514275 4.194370 4.429975 4.186195 24 H 6.729482 5.584021 4.419648 4.894894 4.320559 25 H 8.736515 7.612127 6.236084 6.392350 5.956781 26 H 9.255073 8.150908 6.674484 6.407201 6.547446 27 H 7.961970 6.905412 5.521942 4.899678 5.755684 28 H 5.689041 4.575046 3.338097 2.662559 4.041806 29 C 1.507522 2.577358 3.285524 3.577952 3.252562 30 H 2.173608 3.158801 3.733648 4.227574 3.303302 31 H 2.146326 3.376030 4.248220 4.405629 4.327487 32 H 2.175622 2.820082 3.047468 3.079936 2.872467 33 H 1.090962 2.068124 3.528641 4.005985 4.196222 34 H 2.049411 1.091359 2.220193 2.788427 3.479486 6 7 8 9 10 6 H 0.000000 7 H 1.760560 0.000000 8 H 1.763285 1.771139 0.000000 9 Si 3.840785 2.919632 3.142538 0.000000 10 C 4.587293 3.674294 3.184915 1.893169 0.000000 11 H 5.617865 4.538484 4.227770 2.513571 1.096401 12 H 4.797890 4.262072 3.362762 2.495732 1.096411 13 H 4.288573 3.288931 2.699720 2.518410 1.095944 14 C 5.320323 4.673741 4.840802 1.897104 3.095783 15 H 6.217027 5.353037 5.586486 2.499101 3.312476 16 H 5.443695 4.896942 5.312363 2.516584 4.057929 17 H 5.585956 5.218251 5.040536 2.524672 3.312778 18 C 4.372302 2.886635 3.962338 1.895966 3.105853 19 C 4.699163 3.397440 4.794189 2.879399 4.425889 20 C 5.652996 4.253615 5.831380 4.193690 5.549440 21 C 6.250259 4.638628 6.159658 4.726947 5.677859 22 C 6.016363 4.280288 5.546984 4.209976 4.733296 23 C 5.127047 3.428956 4.443290 2.901732 3.349608 24 H 5.333532 3.686315 4.304416 3.031627 2.812700 25 H 6.773551 5.014745 6.161516 5.057359 5.258359 26 H 7.140384 5.553262 7.123260 5.814008 6.721008 27 H 6.191020 4.974573 6.613553 5.033511 6.527972 28 H 4.572999 3.634632 4.934467 2.993941 4.788171 29 C 2.693165 4.279299 3.406620 5.106084 5.691149 30 H 2.727916 4.307052 3.157412 5.450351 5.726954 31 H 3.701056 5.332108 4.498462 6.058005 6.678201 32 H 2.090628 3.753456 3.330846 4.967350 5.819209 33 H 4.176334 5.263477 4.153841 4.830134 5.179794 34 H 3.989783 4.307066 3.592477 2.809161 3.407443 11 12 13 14 15 11 H 0.000000 12 H 1.768331 0.000000 13 H 1.770985 1.766209 0.000000 14 C 3.292391 3.319552 4.061268 0.000000 15 H 3.135801 3.648835 4.312778 1.096486 0.000000 16 H 4.312289 4.320490 4.935603 1.096577 1.767470 17 H 3.573798 3.165196 4.336524 1.096157 1.768581 18 C 3.349225 4.055461 3.326293 3.076593 3.260714 19 C 4.694389 5.288442 4.677548 3.583932 3.828437 20 C 5.692571 6.498724 5.669659 4.872354 4.947429 21 C 5.664928 6.726422 5.633277 5.610306 5.517960 22 C 4.621303 5.822570 4.582744 5.311761 5.149113 23 C 3.320579 4.433472 3.281643 4.158967 4.084661 24 H 2.643677 3.901458 2.593918 4.379501 4.244204 25 H 5.023601 6.352481 4.980391 6.195785 5.942623 26 H 6.660756 7.782136 6.627938 6.647278 6.505073 27 H 6.703399 7.430365 6.683802 5.514825 5.629067 28 H 5.171423 5.489468 5.163578 3.346079 3.791924 29 C 6.769069 5.370151 5.677009 5.963689 7.011241 30 H 6.818628 5.389183 5.527501 6.536924 7.528254 31 H 7.740355 6.276522 6.720081 6.717908 7.788451 32 H 6.888340 5.698069 5.766134 5.918200 6.968794 33 H 6.132931 4.527448 5.500154 5.138017 6.132699 34 H 4.238294 2.929774 4.045610 2.886676 3.864102 16 17 18 19 20 16 H 0.000000 17 H 1.768853 0.000000 18 C 3.300985 4.047984 0.000000 19 C 3.355189 4.615483 1.408660 0.000000 20 C 4.597506 5.936842 2.447745 1.395079 0.000000 21 C 5.555850 6.677016 2.831140 2.417146 1.396587 22 C 5.532513 6.313047 2.446550 2.782487 2.412823 23 C 4.548406 5.087657 1.406541 2.403246 2.784363 24 H 4.992158 5.164698 2.163630 3.396964 3.871696 25 H 6.507623 7.159440 3.426249 3.869782 3.400130 26 H 6.541817 7.724550 3.918221 3.403470 2.158325 27 H 5.046498 6.560959 3.427972 2.154951 1.087291 28 H 2.829895 4.296260 2.167451 1.088914 2.140574 29 C 6.058099 5.741391 6.323967 6.656294 7.820639 30 H 6.766359 6.332059 6.625445 7.102940 8.219730 31 H 6.730655 6.398049 7.311133 7.555928 8.717718 32 H 5.878795 5.881553 5.903985 6.056118 7.124667 33 H 5.384745 4.544829 6.499395 7.013484 8.349126 34 H 3.289877 2.353097 4.610398 5.220823 6.610238 21 22 23 24 25 21 C 0.000000 22 C 1.395027 0.000000 23 C 2.418411 1.396947 0.000000 24 H 3.394424 2.142774 1.087529 0.000000 25 H 2.155997 1.087311 2.155832 2.460440 0.000000 26 H 1.087081 2.157392 3.405014 4.290456 2.486932 27 H 2.157443 3.399900 3.871638 4.958988 4.301136 28 H 3.393959 3.871180 3.398391 4.310830 4.958490 29 C 8.609942 8.371387 7.291070 7.384927 9.181316 30 H 8.862150 8.499727 7.421822 7.395516 9.214058 31 H 9.579585 9.404456 8.333977 8.452848 10.238939 32 H 7.961147 7.858904 6.899911 7.130845 8.702020 33 H 9.154446 8.786432 7.524893 7.487852 9.605989 34 H 7.383900 6.983387 5.682515 5.685044 7.830439 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289257 2.457947 0.000000 29 C 9.565513 8.270967 6.217894 0.000000 30 H 9.802988 8.750061 6.811168 1.099091 0.000000 31 H 10.523328 9.091816 7.019971 1.096386 1.761334 32 H 8.865189 7.491463 5.589817 1.092931 1.769563 33 H 10.199122 8.884042 6.537191 2.195398 2.748189 34 H 8.459009 7.230485 4.826302 3.495142 4.063013 31 32 33 34 31 H 0.000000 32 H 1.765988 0.000000 33 H 2.395488 3.068057 0.000000 34 H 4.147115 3.854525 2.272770 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0711222 0.3192244 0.2962881 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9549463200 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000071 -0.000015 -0.000110 Rot= 1.000000 -0.000019 -0.000022 -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) = -796.931692054 A.U. after 7 cycles NFock= 7 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 0.001213354 0.000728496 -0.001042818 2 6 -0.001844248 -0.001524745 0.001491160 3 6 0.000385984 0.002379769 0.000117686 4 1 0.000256591 -0.001601592 -0.000575488 5 6 0.000000829 -0.000001801 0.000002783 6 1 0.000000191 -0.000002316 0.000004847 7 1 0.000000115 0.000000772 0.000001968 8 1 -0.000000885 0.000000324 0.000001337 9 14 0.000000053 0.000001784 -0.000000561 10 6 -0.000004229 0.000002005 -0.000009171 11 1 0.000000244 0.000005145 -0.000003383 12 1 -0.000000132 0.000001925 -0.000002619 13 1 -0.000002935 0.000004348 0.000001023 14 6 0.000006034 0.000000204 -0.000003985 15 1 -0.000000397 0.000001411 -0.000005035 16 1 -0.000000166 -0.000000422 -0.000003917 17 1 0.000001172 -0.000002838 -0.000005210 18 6 -0.000007135 -0.000002483 0.000010060 19 6 0.000001323 0.000003109 -0.000002940 20 6 -0.000002642 0.000001173 0.000000653 21 6 -0.000004315 0.000003356 0.000003683 22 6 -0.000003091 0.000003546 0.000001802 23 6 0.000000354 0.000004593 -0.000000338 24 1 -0.000004715 0.000003206 -0.000001796 25 1 -0.000004962 0.000005518 0.000001809 26 1 -0.000003839 0.000003604 0.000003581 27 1 -0.000000677 -0.000000380 0.000003756 28 1 -0.000000109 -0.000000908 -0.000000140 29 6 0.000008993 -0.000004557 0.000005876 30 1 0.000000539 -0.000003153 0.000001692 31 1 0.000002426 -0.000005548 0.000001995 32 1 -0.000000147 -0.000001740 0.000004014 33 1 0.000004155 -0.000002855 0.000000931 34 1 0.000002270 0.000001049 -0.000003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379769 RMS 0.000440914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337657 RMS 0.000160731 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -4.26D-08 DEPred=-2.62D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 7.36D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00007 0.00081 0.00095 0.00126 0.00191 Eigenvalues --- 0.00331 0.01003 0.01447 0.01967 0.02000 Eigenvalues --- 0.02068 0.02126 0.02142 0.02145 0.02164 Eigenvalues --- 0.02280 0.02485 0.02905 0.03121 0.03230 Eigenvalues --- 0.03391 0.03810 0.04616 0.04868 0.05038 Eigenvalues --- 0.05267 0.05293 0.05494 0.05622 0.05768 Eigenvalues --- 0.06849 0.07159 0.08636 0.09656 0.12904 Eigenvalues --- 0.13347 0.13920 0.14497 0.15143 0.15465 Eigenvalues --- 0.15897 0.15928 0.15964 0.16000 0.16004 Eigenvalues --- 0.16009 0.16029 0.16061 0.16080 0.16261 Eigenvalues --- 0.16376 0.16658 0.16939 0.17415 0.18007 Eigenvalues --- 0.18694 0.19713 0.19781 0.20046 0.20748 Eigenvalues --- 0.22004 0.22030 0.22573 0.23492 0.28436 Eigenvalues --- 0.30225 0.32181 0.33628 0.33760 0.33882 Eigenvalues --- 0.33918 0.34082 0.34090 0.34101 0.34107 Eigenvalues --- 0.34147 0.34244 0.34397 0.34523 0.34636 Eigenvalues --- 0.34847 0.34947 0.34969 0.35125 0.35128 Eigenvalues --- 0.35137 0.35153 0.39510 0.41345 0.41431 Eigenvalues --- 0.44662 0.45537 0.46277 0.46333 0.60758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 6.57D-05 Eigenvector: D54 D56 D58 D53 D55 1 0.40064 0.40041 0.39831 0.37471 0.37449 D57 D37 D35 D36 D43 1 0.37239 -0.07898 -0.07850 -0.07790 -0.07246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.45233865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84835 -0.43594 -0.38525 0.00179 -0.02895 Iteration 1 RMS(Cart)= 0.00570148 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 0.00000 0.00000 0.00000 0.00000 2.53451 R2 2.84880 0.00000 0.00001 -0.00001 0.00000 2.84881 R3 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R4 2.87693 0.00000 -0.00003 0.00001 -0.00002 2.87691 R5 2.06237 0.00000 -0.00002 0.00001 -0.00001 2.06236 R6 2.08787 0.00000 0.00001 -0.00001 0.00000 2.08787 R7 2.92044 0.00000 0.00000 0.00001 0.00001 2.92045 R8 3.63632 0.00000 0.00002 0.00001 0.00002 3.63634 R9 2.06608 0.00000 0.00000 0.00000 -0.00001 2.06607 R10 2.07135 0.00000 0.00002 0.00000 0.00002 2.07137 R11 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R12 3.57757 0.00000 -0.00002 0.00001 -0.00002 3.57756 R13 3.58501 0.00000 -0.00002 -0.00001 -0.00003 3.58498 R14 3.58286 0.00000 0.00000 -0.00001 -0.00001 3.58284 R15 2.07190 0.00000 -0.00001 0.00000 0.00000 2.07190 R16 2.07192 0.00000 0.00001 0.00000 0.00001 2.07192 R17 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R18 2.07206 0.00000 0.00000 0.00000 0.00000 2.07205 R19 2.07223 0.00000 0.00000 0.00000 -0.00001 2.07222 R20 2.07144 0.00000 -0.00001 0.00000 -0.00001 2.07143 R21 2.66198 0.00000 0.00000 0.00001 0.00000 2.66198 R22 2.65798 0.00000 0.00001 0.00000 0.00000 2.65798 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05775 0.00000 0.00001 0.00000 0.00001 2.05776 R25 2.63917 0.00000 0.00001 0.00000 0.00001 2.63918 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 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 2.63985 0.00000 0.00000 0.00000 0.00000 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05513 0.00000 -0.00001 0.00000 0.00000 2.05513 R32 2.07698 0.00000 -0.00001 0.00000 0.00000 2.07698 R33 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R34 2.06534 0.00000 0.00001 -0.00001 0.00000 2.06534 A1 2.25993 -0.00001 -0.00003 -0.00002 -0.00005 2.25988 A2 2.02658 0.00000 0.00002 0.00000 0.00002 2.02660 A3 1.99603 0.00001 0.00000 0.00002 0.00003 1.99606 A4 2.27340 0.00001 -0.00009 0.00004 -0.00005 2.27335 A5 1.99697 0.00001 0.00004 -0.00001 0.00003 1.99700 A6 2.01249 -0.00001 0.00005 -0.00003 0.00002 2.01252 A7 1.89143 0.00001 0.00015 0.00001 0.00016 1.89159 A8 2.01290 -0.00014 -0.00003 0.00000 -0.00002 2.01288 A9 1.92789 0.00017 0.00030 -0.00002 0.00027 1.92816 A10 1.89312 -0.00043 -0.00002 -0.00003 -0.00005 1.89306 A11 1.80838 0.00047 -0.00018 0.00003 -0.00015 1.80823 A12 1.91833 -0.00003 -0.00024 0.00002 -0.00022 1.91811 A13 1.97295 0.00000 0.00006 -0.00002 0.00004 1.97299 A14 1.93362 0.00000 0.00003 -0.00001 0.00002 1.93364 A15 1.93151 0.00000 -0.00005 0.00002 -0.00004 1.93147 A16 1.86837 0.00000 -0.00003 0.00001 -0.00002 1.86835 A17 1.87240 0.00000 0.00001 0.00000 0.00001 1.87242 A18 1.88106 0.00000 -0.00002 0.00000 -0.00002 1.88104 A19 1.92520 0.00000 0.00004 0.00003 0.00006 1.92527 A20 1.91983 0.00000 0.00016 -0.00001 0.00015 1.91998 A21 1.89310 0.00000 -0.00015 0.00000 -0.00015 1.89295 A22 1.91158 0.00000 0.00003 -0.00006 -0.00004 1.91154 A23 1.92168 0.00000 0.00002 0.00002 0.00004 1.92172 A24 1.89209 0.00000 -0.00010 0.00003 -0.00007 1.89202 A25 1.94873 0.00000 -0.00005 -0.00009 -0.00014 1.94859 A26 1.92567 0.00000 -0.00002 0.00001 -0.00001 1.92566 A27 1.95548 0.00000 0.00008 0.00008 0.00016 1.95564 A28 1.87615 0.00000 0.00006 0.00002 0.00007 1.87623 A29 1.88083 0.00000 0.00000 -0.00001 -0.00001 1.88082 A30 1.87345 0.00000 -0.00008 -0.00001 -0.00008 1.87336 A31 1.92532 0.00000 -0.00003 0.00003 0.00000 1.92532 A32 1.94781 0.00000 0.00011 0.00007 0.00018 1.94798 A33 1.95876 0.00000 -0.00003 -0.00007 -0.00010 1.95866 A34 1.87451 0.00000 0.00001 0.00001 0.00002 1.87454 A35 1.87675 0.00000 -0.00001 -0.00001 -0.00002 1.87672 A36 1.87705 0.00000 -0.00005 -0.00003 -0.00007 1.87698 A37 2.10331 -0.00001 -0.00006 -0.00005 -0.00010 2.10321 A38 2.13388 0.00001 0.00004 0.00004 0.00007 2.13395 A39 2.04597 0.00000 0.00002 0.00001 0.00003 2.04601 A40 2.12275 0.00000 -0.00001 -0.00001 -0.00002 2.12272 A41 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A42 2.06835 0.00000 0.00001 0.00001 0.00002 2.06837 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09383 0.00000 0.00001 0.00001 0.00001 2.09384 A45 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A46 2.08756 0.00000 0.00002 0.00001 0.00002 2.08758 A47 2.09743 0.00000 -0.00001 0.00000 -0.00001 2.09741 A48 2.09820 0.00000 0.00000 0.00000 -0.00001 2.09819 A49 2.09510 0.00000 -0.00001 0.00000 -0.00001 2.09509 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09249 0.00000 0.00001 0.00000 0.00001 2.09251 A52 2.12133 0.00000 -0.00001 0.00000 -0.00002 2.12131 A53 2.09084 0.00000 -0.00002 -0.00001 -0.00002 2.09081 A54 2.07102 0.00000 0.00003 0.00001 0.00004 2.07106 A55 1.95561 0.00000 0.00004 -0.00002 0.00002 1.95563 A56 1.92032 0.00000 -0.00002 0.00001 -0.00001 1.92031 A57 1.96520 0.00000 -0.00003 -0.00001 -0.00003 1.96517 A58 1.86213 0.00000 0.00003 -0.00001 0.00002 1.86215 A59 1.87903 0.00000 -0.00001 0.00001 0.00000 1.87903 A60 1.87688 0.00000 -0.00001 0.00001 0.00000 1.87689 D1 -0.09717 0.00034 -0.00016 0.00015 -0.00001 -0.09719 D2 3.07331 -0.00034 -0.00014 0.00004 -0.00010 3.07321 D3 3.08552 0.00034 -0.00006 0.00008 0.00002 3.08554 D4 -0.02718 -0.00034 -0.00004 -0.00003 -0.00007 -0.02725 D5 1.65605 0.00000 -0.00006 -0.00020 -0.00026 1.65578 D6 -2.55859 0.00000 -0.00002 -0.00021 -0.00023 -2.55882 D7 -0.46523 0.00000 -0.00006 -0.00020 -0.00025 -0.46549 D8 -1.52606 0.00000 -0.00016 -0.00013 -0.00030 -1.52636 D9 0.54249 0.00000 -0.00012 -0.00015 -0.00026 0.54223 D10 2.63584 0.00000 -0.00016 -0.00013 -0.00029 2.63556 D11 1.48353 -0.00134 0.00000 0.00000 0.00000 1.48353 D12 -0.64173 -0.00069 -0.00007 0.00003 -0.00004 -0.64176 D13 -2.82976 -0.00069 0.00002 0.00003 0.00005 -2.82971 D14 -1.68716 -0.00065 -0.00002 0.00010 0.00009 -1.68708 D15 2.47077 -0.00001 -0.00009 0.00014 0.00005 2.47081 D16 0.28273 -0.00001 0.00000 0.00013 0.00013 0.28287 D17 1.16463 -0.00017 0.00043 0.00000 0.00043 1.16506 D18 -3.02153 -0.00017 0.00045 -0.00001 0.00044 -3.02108 D19 -0.93608 -0.00017 0.00041 0.00000 0.00041 -0.93567 D20 -0.95972 0.00024 0.00027 0.00001 0.00028 -0.95944 D21 1.13731 0.00024 0.00029 0.00000 0.00029 1.13760 D22 -3.06043 0.00024 0.00024 0.00002 0.00026 -3.06017 D23 -2.92560 -0.00007 0.00061 -0.00001 0.00059 -2.92501 D24 -0.82857 -0.00007 0.00063 -0.00002 0.00061 -0.82796 D25 1.25688 -0.00007 0.00059 -0.00001 0.00058 1.25745 D26 1.17003 -0.00014 0.00137 -0.00021 0.00116 1.17119 D27 -0.94050 -0.00014 0.00121 -0.00014 0.00107 -0.93943 D28 -3.00721 -0.00014 0.00133 -0.00017 0.00116 -3.00605 D29 -3.09070 0.00020 0.00158 -0.00019 0.00139 -3.08931 D30 1.08195 0.00020 0.00142 -0.00012 0.00130 1.08325 D31 -0.98476 0.00020 0.00154 -0.00016 0.00139 -0.98337 D32 -1.07057 -0.00007 0.00136 -0.00021 0.00115 -1.06942 D33 3.10208 -0.00006 0.00120 -0.00014 0.00106 3.10315 D34 1.03537 -0.00006 0.00133 -0.00017 0.00115 1.03653 D35 -3.10821 0.00000 -0.00127 -0.00019 -0.00146 -3.10967 D36 -1.02295 0.00000 -0.00124 -0.00022 -0.00146 -1.02441 D37 1.06332 0.00000 -0.00130 -0.00017 -0.00146 1.06185 D38 -0.99276 0.00000 -0.00103 -0.00023 -0.00126 -0.99402 D39 1.09250 0.00000 -0.00100 -0.00026 -0.00126 1.09124 D40 -3.10442 0.00000 -0.00106 -0.00020 -0.00126 -3.10568 D41 1.08624 0.00000 -0.00113 -0.00022 -0.00135 1.08489 D42 -3.11169 0.00000 -0.00110 -0.00025 -0.00135 -3.11303 D43 -1.02542 0.00000 -0.00115 -0.00020 -0.00135 -1.02677 D44 -3.08759 0.00000 0.00033 0.00000 0.00033 -3.08726 D45 -1.00521 0.00000 0.00039 0.00008 0.00047 -1.00474 D46 1.10324 0.00000 0.00038 0.00005 0.00043 1.10366 D47 1.07691 0.00000 0.00016 0.00002 0.00018 1.07709 D48 -3.12390 0.00000 0.00022 0.00010 0.00032 -3.12358 D49 -1.01546 0.00000 0.00022 0.00006 0.00028 -1.01518 D50 -1.02026 0.00000 0.00018 0.00001 0.00020 -1.02006 D51 1.06212 0.00000 0.00024 0.00009 0.00034 1.06245 D52 -3.11262 0.00000 0.00024 0.00006 0.00029 -3.11233 D53 1.03424 0.00000 0.00651 0.00178 0.00829 1.04253 D54 -2.11382 0.00000 0.00690 0.00197 0.00886 -2.10496 D55 -3.14082 0.00000 0.00648 0.00183 0.00831 -3.13252 D56 -0.00569 0.00000 0.00686 0.00201 0.00888 0.00318 D57 -1.04997 0.00000 0.00646 0.00178 0.00824 -1.04172 D58 2.08516 0.00000 0.00685 0.00196 0.00881 2.09398 D59 3.13526 0.00000 0.00034 0.00019 0.00053 3.13579 D60 -0.00661 0.00000 0.00046 0.00021 0.00068 -0.00594 D61 -0.00019 0.00000 -0.00003 0.00001 -0.00002 -0.00020 D62 3.14112 0.00000 0.00010 0.00004 0.00013 3.14126 D63 -3.13391 0.00000 -0.00040 -0.00019 -0.00058 -3.13449 D64 0.00718 0.00000 -0.00041 -0.00020 -0.00060 0.00658 D65 0.00142 0.00000 -0.00002 -0.00001 -0.00003 0.00139 D66 -3.14067 0.00000 -0.00003 -0.00002 -0.00005 -3.14073 D67 -0.00092 0.00000 0.00002 -0.00001 0.00001 -0.00091 D68 3.14129 0.00000 0.00008 0.00000 0.00008 3.14138 D69 3.14095 0.00000 -0.00010 -0.00004 -0.00014 3.14081 D70 -0.00002 0.00000 -0.00004 -0.00002 -0.00007 -0.00009 D71 0.00081 0.00000 0.00003 0.00001 0.00005 0.00085 D72 -3.14113 0.00000 0.00005 0.00000 0.00006 -3.14108 D73 -3.14141 0.00000 -0.00003 0.00000 -0.00003 -3.14144 D74 -0.00016 0.00000 0.00000 -0.00001 -0.00002 -0.00018 D75 0.00041 0.00000 -0.00008 -0.00001 -0.00009 0.00031 D76 3.14099 0.00000 0.00001 0.00000 0.00001 3.14100 D77 -3.14084 0.00000 -0.00010 0.00000 -0.00011 -3.14094 D78 -0.00026 0.00000 -0.00001 0.00001 0.00000 -0.00026 D79 -0.00156 0.00000 0.00008 0.00001 0.00009 -0.00147 D80 3.14054 0.00000 0.00009 0.00002 0.00011 3.14064 D81 3.14105 0.00000 -0.00002 0.00000 -0.00002 3.14103 D82 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.030003 0.001800 NO RMS Displacement 0.005702 0.001200 NO Predicted change in Energy=-3.830961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053660 0.033052 -0.163468 2 6 0 0.437272 0.826625 0.847431 3 6 0 1.486831 0.605585 1.927824 4 1 0 2.470548 0.906283 1.524611 5 6 0 1.596484 -0.842386 2.456721 6 1 0 1.966500 -1.545482 1.705661 7 1 0 2.282024 -0.893870 3.310459 8 1 0 0.618202 -1.207442 2.790566 9 14 0 1.208748 1.819435 3.394812 10 6 0 -0.406637 1.407040 4.291763 11 1 0 -0.603148 2.106358 5.113000 12 1 0 -1.253568 1.466823 3.598035 13 1 0 -0.397981 0.394087 4.710021 14 6 0 1.141499 3.604582 2.756320 15 1 0 1.038599 4.304762 3.593839 16 1 0 2.055557 3.874190 2.213841 17 1 0 0.294781 3.771541 2.080492 18 6 0 2.674327 1.665156 4.587683 19 6 0 3.985248 1.935242 4.148519 20 6 0 5.079670 1.835724 5.007923 21 6 0 4.888758 1.461431 6.339812 22 6 0 3.600894 1.188224 6.801180 23 6 0 2.511029 1.289093 5.933146 24 1 0 1.517033 1.070162 6.316233 25 1 0 3.443755 0.895658 7.836533 26 1 0 5.739016 1.383258 7.012640 27 1 0 6.080186 2.050249 4.640298 28 1 0 4.161076 2.229686 3.115015 29 6 0 0.623474 -1.287709 -0.614608 30 1 0 0.084900 -2.140301 -0.177549 31 1 0 0.533826 -1.383109 -1.703149 32 1 0 1.680700 -1.397763 -0.360321 33 1 0 -0.768406 0.402171 -0.778412 34 1 0 -0.110273 1.768290 0.914590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341205 0.000000 3 C 2.599091 1.522393 0.000000 4 H 3.074653 2.144558 1.104853 0.000000 5 C 3.164188 2.592139 1.545437 2.165793 0.000000 6 H 3.105538 2.949913 2.215068 2.509580 1.093319 7 H 4.230007 3.525581 2.189150 2.542704 1.096123 8 H 3.253283 2.818855 2.187672 3.082477 1.096246 9 Si 4.145691 2.840775 1.924271 2.433853 2.848797 10 C 4.684954 3.593395 3.133011 4.023193 3.527009 11 H 5.707110 4.573322 4.094591 4.874867 4.537542 12 H 4.232428 3.291598 3.322818 4.299109 3.841594 13 H 4.907670 3.975468 3.367176 4.317134 3.253325 14 C 4.739661 3.443377 3.130438 3.250277 4.480212 15 H 5.773644 4.472336 4.081719 4.228693 5.300698 16 H 4.941005 3.711277 3.330020 3.075017 4.745084 17 H 4.366898 3.195822 3.386380 3.640422 4.808774 18 C 5.666135 4.438134 3.099627 3.162250 3.462731 19 C 6.137503 4.971353 3.597439 3.199682 4.035294 20 C 7.433282 6.315048 4.889657 4.450263 5.080698 21 C 8.228675 7.098236 5.636596 5.416834 5.587936 22 C 7.900861 6.751769 5.343999 5.403643 5.197630 23 C 6.692160 5.511701 4.190319 4.425310 4.179130 24 H 6.723360 5.579694 4.413035 4.888322 4.308130 25 H 8.731371 7.608630 6.231094 6.386518 5.947738 26 H 9.254342 8.150345 6.673920 6.405376 6.547553 27 H 7.966447 6.908370 5.526616 4.903637 5.765321 28 H 5.696009 4.580091 3.346448 2.671828 4.055627 29 C 1.507523 2.577331 3.285408 3.577924 3.252402 30 H 2.173623 3.158702 3.733348 4.227332 3.302854 31 H 2.146320 3.376048 4.248186 4.405751 4.327371 32 H 2.175602 2.820049 3.047392 3.079847 2.872501 33 H 1.090961 2.068136 3.528623 4.006104 4.196154 34 H 2.049422 1.091352 2.220195 2.788515 3.479485 6 7 8 9 10 6 H 0.000000 7 H 1.760549 0.000000 8 H 1.763292 1.771136 0.000000 9 Si 3.840584 2.919085 3.142586 0.000000 10 C 4.586620 3.672335 3.184243 1.893161 0.000000 11 H 5.616848 4.535938 4.226898 2.513456 1.096400 12 H 4.798322 4.260984 3.362622 2.495723 1.096414 13 H 4.287060 3.286341 2.698487 2.518526 1.095942 14 C 5.320495 4.673750 4.840516 1.897088 3.095723 15 H 6.217038 5.352773 5.586267 2.499082 3.312491 16 H 5.444173 4.897780 5.312399 2.516703 4.057953 17 H 5.586222 5.218047 5.039750 2.524578 3.312487 18 C 4.372100 2.886834 3.963470 1.895960 3.105886 19 C 4.707265 3.406933 4.801823 2.879312 4.425853 20 C 5.659445 4.261324 5.837999 4.193617 5.549434 21 C 6.249518 4.638909 6.160980 4.726908 5.677911 22 C 6.009052 4.273133 5.542625 4.210004 4.733430 23 C 5.118882 3.419979 4.437487 2.901782 3.349750 24 H 5.319867 3.671145 4.292517 3.031691 2.812911 25 H 6.762325 5.003736 6.153744 5.057421 5.258557 26 H 7.139567 5.553579 7.124631 5.813970 6.721070 27 H 6.201918 4.986215 6.623242 5.033430 6.527945 28 H 4.588500 3.650430 4.946825 2.993799 4.788057 29 C 2.693290 4.279258 3.406124 5.106108 5.691684 30 H 2.727766 4.306639 3.156635 5.450166 5.727127 31 H 3.701203 5.332150 4.497939 6.058137 6.678950 32 H 2.090881 3.753682 3.330648 4.967306 5.819432 33 H 4.176563 5.263432 4.153449 4.830484 5.181439 34 H 3.989970 4.307014 3.592346 2.809615 3.409345 11 12 13 14 15 11 H 0.000000 12 H 1.768380 0.000000 13 H 1.770976 1.766155 0.000000 14 C 3.292781 3.318861 4.061308 0.000000 15 H 3.136266 3.648005 4.313120 1.096484 0.000000 16 H 4.312663 4.319921 4.935776 1.096574 1.767481 17 H 3.574244 3.164182 4.336075 1.096153 1.768562 18 C 3.348500 4.055501 3.327110 3.076495 3.260498 19 C 4.691788 5.288444 4.680080 3.579360 3.821653 20 C 5.690228 6.498751 5.672012 4.869061 4.942269 21 C 5.664100 6.726480 5.634275 5.610388 5.518027 22 C 4.622433 5.822675 4.581987 5.314913 5.154143 23 C 3.322447 4.433567 3.280154 4.162850 4.090802 24 H 2.648893 3.901559 2.589261 4.386033 4.254758 25 H 5.026017 6.352632 4.978512 6.200582 5.950396 26 H 6.659920 7.782206 6.628970 6.647383 6.505175 27 H 6.700265 7.430386 6.686882 5.509624 5.620988 28 H 5.167686 5.489411 5.167057 3.337191 3.779560 29 C 6.769770 5.371880 5.676573 5.963725 7.011354 30 H 6.818902 5.390536 5.526720 6.536640 7.528063 31 H 7.741381 6.278491 6.719780 6.718124 7.788758 32 H 6.888546 5.699506 5.765416 5.918416 6.968964 33 H 6.135169 4.530139 5.500926 5.137850 6.132868 34 H 4.240739 2.932386 4.046791 2.886325 3.864191 16 17 18 19 20 16 H 0.000000 17 H 1.768800 0.000000 18 C 3.301186 4.047852 0.000000 19 C 3.350553 4.611754 1.408661 0.000000 20 C 4.594289 5.934004 2.447727 1.395076 0.000000 21 C 5.556264 6.677053 2.831107 2.417145 1.396593 22 C 5.535897 6.315758 2.446541 2.782512 2.412842 23 C 4.552297 5.090899 1.406542 2.403274 2.784378 24 H 4.998220 5.170382 2.163616 3.396974 3.871711 25 H 6.512558 7.163711 3.426248 3.869806 3.400144 26 H 6.542253 7.724615 3.918189 3.403465 2.158322 27 H 5.041041 6.556399 3.427965 2.154957 1.087291 28 H 2.819524 4.289032 2.167457 1.088919 2.140589 29 C 6.057737 5.741743 6.323704 6.661555 7.824728 30 H 6.765821 6.331877 6.625259 7.108982 8.224695 31 H 6.730354 6.398711 7.310829 7.560806 8.721472 32 H 5.878802 5.882180 5.903517 6.062137 7.129269 33 H 5.383610 4.544926 6.499424 7.015852 8.350852 34 H 3.288417 2.352958 4.610449 5.221059 6.610251 21 22 23 24 25 21 C 0.000000 22 C 1.395026 0.000000 23 C 2.418403 1.396948 0.000000 24 H 3.394434 2.142800 1.087527 0.000000 25 H 2.155993 1.087310 2.155841 2.460493 0.000000 26 H 1.087082 2.157387 3.405007 4.290472 2.486921 27 H 2.157441 3.399910 3.871653 4.959002 4.301135 28 H 3.393973 3.871209 3.398417 4.310831 4.958520 29 C 8.608970 8.365954 7.285318 7.375266 9.172941 30 H 8.861462 8.493759 7.415351 7.384258 9.204589 31 H 9.578416 9.399057 8.328445 8.443679 10.230640 32 H 7.959800 7.852489 6.893212 7.119959 8.692328 33 H 9.153941 8.784012 7.522389 7.483544 9.602245 34 H 7.383597 6.982920 5.682144 5.684475 7.829808 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.289268 2.457981 0.000000 29 C 9.564399 8.278388 6.228706 0.000000 30 H 9.802209 8.758756 6.822974 1.099088 0.000000 31 H 10.521966 9.098867 7.030216 1.096385 1.761343 32 H 8.863665 7.500031 5.602554 1.092932 1.769561 33 H 10.198507 8.887170 6.542047 2.195417 2.748332 34 H 8.458643 7.230642 4.826922 3.495133 4.062996 31 32 33 34 31 H 0.000000 32 H 1.765990 0.000000 33 H 2.395448 3.068009 0.000000 34 H 4.147136 3.854461 2.272812 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0705667 0.3191550 0.2964225 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9527168975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000113 0.000005 -0.000179 Rot= 1.000000 -0.000027 -0.000030 -0.000062 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) = -796.931692125 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 0.001213900 0.000726610 -0.001042088 2 6 -0.001841075 -0.001518239 0.001488337 3 6 0.000390964 0.002371321 0.000117270 4 1 0.000251274 -0.001594941 -0.000571959 5 6 -0.000002203 -0.000004493 0.000006786 6 1 0.000000461 -0.000000835 0.000002018 7 1 -0.000000907 0.000000819 0.000001490 8 1 0.000000002 -0.000001223 0.000000954 9 14 0.000005250 0.000004384 -0.000004729 10 6 -0.000006470 0.000001764 -0.000010412 11 1 0.000000086 0.000005425 -0.000003467 12 1 -0.000000294 0.000001975 -0.000002381 13 1 -0.000002839 0.000004061 0.000000860 14 6 0.000006028 0.000000224 -0.000002570 15 1 0.000000004 0.000001470 -0.000005312 16 1 -0.000000039 -0.000000499 -0.000004131 17 1 0.000001275 -0.000003059 -0.000005643 18 6 -0.000008764 -0.000001736 0.000009866 19 6 0.000001240 0.000002180 -0.000004457 20 6 -0.000002718 0.000001197 0.000002459 21 6 -0.000003491 0.000002868 0.000002622 22 6 -0.000003885 0.000003695 0.000001978 23 6 0.000001748 0.000002891 -0.000000316 24 1 -0.000005165 0.000003985 -0.000001403 25 1 -0.000005002 0.000005709 0.000001987 26 1 -0.000004155 0.000003286 0.000003816 27 1 -0.000000761 -0.000000396 0.000003748 28 1 -0.000000260 0.000000926 0.000000500 29 6 0.000008556 -0.000003593 0.000005562 30 1 -0.000000089 -0.000004301 0.000002562 31 1 0.000002632 -0.000007139 0.000002224 32 1 0.000000344 -0.000003184 0.000004000 33 1 0.000004740 -0.000002427 0.000000474 34 1 -0.000000388 0.000001277 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371321 RMS 0.000439723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332499 RMS 0.000160111 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -7.10D-08 DEPred=-3.83D-08 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.18D-02 DXMaxT set to 7.36D-01 ITU= 0 0 0 0 0 0 1 1 0 Eigenvalues --- -0.00010 0.00056 0.00096 0.00123 0.00190 Eigenvalues --- 0.00308 0.00963 0.01421 0.01890 0.02000 Eigenvalues --- 0.02066 0.02126 0.02142 0.02145 0.02164 Eigenvalues --- 0.02282 0.02483 0.02812 0.03090 0.03193 Eigenvalues --- 0.03318 0.03783 0.04574 0.04876 0.04933 Eigenvalues --- 0.05271 0.05292 0.05461 0.05607 0.05741 Eigenvalues --- 0.06842 0.07151 0.08603 0.09637 0.12879 Eigenvalues --- 0.13229 0.13859 0.14188 0.15061 0.15146 Eigenvalues --- 0.15888 0.15916 0.15966 0.15989 0.16003 Eigenvalues --- 0.16004 0.16012 0.16036 0.16073 0.16270 Eigenvalues --- 0.16341 0.16574 0.16882 0.17157 0.17837 Eigenvalues --- 0.18653 0.19702 0.19767 0.20043 0.20597 Eigenvalues --- 0.21969 0.22027 0.22115 0.23464 0.28479 Eigenvalues --- 0.30141 0.32057 0.33633 0.33758 0.33864 Eigenvalues --- 0.33904 0.34079 0.34089 0.34094 0.34102 Eigenvalues --- 0.34143 0.34242 0.34398 0.34531 0.34617 Eigenvalues --- 0.34827 0.34906 0.34968 0.35114 0.35125 Eigenvalues --- 0.35129 0.35153 0.40046 0.41339 0.41418 Eigenvalues --- 0.44644 0.45535 0.46279 0.46328 0.60834 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.05129093D-04 EMin=-1.04923457D-04 I= 1 Eig= -1.05D-04 Dot1= 2.80D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.80D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.86D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13132746 RMS(Int)= 0.00958411 Iteration 2 RMS(Cart)= 0.02822412 RMS(Int)= 0.00026710 Iteration 3 RMS(Cart)= 0.00051860 RMS(Int)= 0.00000733 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000733 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 0.00000 0.00000 -0.00001 -0.00001 2.53450 R2 2.84881 0.00000 0.00000 0.00061 0.00061 2.84941 R3 2.06162 0.00000 0.00000 -0.00006 -0.00006 2.06156 R4 2.87691 0.00000 0.00000 -0.00063 -0.00063 2.87628 R5 2.06236 0.00000 0.00000 -0.00025 -0.00025 2.06211 R6 2.08787 0.00000 0.00000 -0.00001 -0.00001 2.08786 R7 2.92045 0.00000 0.00000 0.00039 0.00039 2.92084 R8 3.63634 0.00000 0.00000 0.00001 0.00001 3.63636 R9 2.06607 0.00000 0.00000 -0.00006 -0.00006 2.06601 R10 2.07137 0.00000 0.00000 0.00032 0.00032 2.07170 R11 2.07160 0.00000 0.00000 0.00005 0.00005 2.07166 R12 3.57756 0.00000 0.00000 -0.00008 -0.00008 3.57748 R13 3.58498 0.00000 0.00000 -0.00094 -0.00094 3.58403 R14 3.58284 0.00000 0.00000 -0.00042 -0.00042 3.58242 R15 2.07190 0.00000 0.00000 -0.00007 -0.00007 2.07183 R16 2.07192 0.00000 0.00000 0.00015 0.00015 2.07207 R17 2.07103 0.00000 0.00000 -0.00003 -0.00003 2.07100 R18 2.07205 0.00000 0.00000 -0.00012 -0.00012 2.07193 R19 2.07222 0.00000 0.00000 -0.00009 -0.00009 2.07213 R20 2.07143 0.00000 0.00000 -0.00020 -0.00020 2.07123 R21 2.66198 0.00000 0.00000 0.00008 0.00008 2.66207 R22 2.65798 0.00000 0.00000 0.00016 0.00017 2.65815 R23 2.63631 0.00000 0.00000 -0.00005 -0.00005 2.63626 R24 2.05776 0.00000 0.00000 0.00019 0.00019 2.05794 R25 2.63918 0.00000 0.00000 0.00017 0.00016 2.63934 R26 2.05468 0.00000 0.00000 -0.00002 -0.00002 2.05467 R27 2.63622 0.00000 0.00000 -0.00005 -0.00005 2.63616 R28 2.05429 0.00000 0.00000 0.00004 0.00004 2.05433 R29 2.63985 0.00000 0.00000 0.00003 0.00003 2.63987 R30 2.05472 0.00000 0.00000 -0.00002 -0.00002 2.05470 R31 2.05513 0.00000 0.00000 -0.00004 -0.00004 2.05509 R32 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07696 R33 2.07187 0.00000 0.00000 -0.00025 -0.00025 2.07162 R34 2.06534 0.00000 0.00000 0.00044 0.00044 2.06578 A1 2.25988 -0.00001 0.00000 -0.00147 -0.00147 2.25841 A2 2.02660 0.00000 0.00000 0.00064 0.00064 2.02724 A3 1.99606 0.00001 0.00000 0.00092 0.00092 1.99698 A4 2.27335 0.00001 0.00000 -0.00181 -0.00182 2.27154 A5 1.99700 0.00001 0.00000 0.00107 0.00107 1.99807 A6 2.01252 -0.00001 0.00000 0.00081 0.00081 2.01333 A7 1.89159 0.00002 0.00000 0.00310 0.00311 1.89470 A8 2.01288 -0.00014 0.00000 -0.00102 -0.00101 2.01187 A9 1.92816 0.00016 0.00000 0.00763 0.00763 1.93579 A10 1.89306 -0.00043 0.00000 -0.00083 -0.00084 1.89222 A11 1.80823 0.00046 0.00000 -0.00555 -0.00557 1.80266 A12 1.91811 -0.00002 0.00000 -0.00389 -0.00390 1.91422 A13 1.97299 0.00000 0.00000 -0.00056 -0.00056 1.97244 A14 1.93364 0.00000 0.00000 0.00118 0.00118 1.93482 A15 1.93147 0.00000 0.00000 -0.00025 -0.00025 1.93123 A16 1.86835 0.00000 0.00000 -0.00024 -0.00024 1.86811 A17 1.87242 0.00000 0.00000 0.00037 0.00037 1.87278 A18 1.88104 0.00000 0.00000 -0.00054 -0.00054 1.88050 A19 1.92527 0.00000 0.00000 0.00101 0.00101 1.92627 A20 1.91998 0.00000 0.00000 0.00409 0.00409 1.92407 A21 1.89295 0.00000 0.00000 -0.00401 -0.00401 1.88894 A22 1.91154 0.00000 0.00000 -0.00055 -0.00056 1.91099 A23 1.92172 0.00000 0.00000 0.00129 0.00129 1.92302 A24 1.89202 0.00000 0.00000 -0.00188 -0.00188 1.89014 A25 1.94859 0.00000 0.00000 -0.00334 -0.00334 1.94525 A26 1.92566 0.00000 0.00000 0.00017 0.00017 1.92583 A27 1.95564 0.00000 0.00000 0.00368 0.00369 1.95933 A28 1.87623 0.00000 0.00000 0.00196 0.00196 1.87819 A29 1.88082 0.00000 0.00000 -0.00012 -0.00012 1.88070 A30 1.87336 0.00000 0.00000 -0.00238 -0.00238 1.87098 A31 1.92532 0.00000 0.00000 0.00004 0.00003 1.92535 A32 1.94798 0.00000 0.00000 0.00457 0.00457 1.95255 A33 1.95866 0.00000 0.00000 -0.00275 -0.00275 1.95591 A34 1.87454 0.00000 0.00000 0.00055 0.00054 1.87508 A35 1.87672 0.00000 0.00000 -0.00039 -0.00039 1.87634 A36 1.87698 0.00000 0.00000 -0.00210 -0.00209 1.87489 A37 2.10321 -0.00001 0.00000 -0.00278 -0.00282 2.10039 A38 2.13395 0.00001 0.00000 0.00206 0.00201 2.13596 A39 2.04601 0.00000 0.00000 0.00080 0.00078 2.04679 A40 2.12272 0.00000 0.00000 -0.00058 -0.00057 2.12215 A41 2.09209 0.00000 0.00000 0.00007 0.00006 2.09216 A42 2.06837 0.00000 0.00000 0.00051 0.00050 2.06887 A43 2.09366 0.00000 0.00000 -0.00008 -0.00008 2.09359 A44 2.09384 0.00000 0.00000 0.00028 0.00028 2.09412 A45 2.09568 0.00000 0.00000 -0.00020 -0.00020 2.09548 A46 2.08758 0.00000 0.00000 0.00054 0.00053 2.08811 A47 2.09741 0.00000 0.00000 -0.00028 -0.00028 2.09713 A48 2.09819 0.00000 0.00000 -0.00026 -0.00025 2.09794 A49 2.09509 0.00000 0.00000 -0.00027 -0.00027 2.09482 A50 2.09559 0.00000 0.00000 -0.00013 -0.00013 2.09546 A51 2.09251 0.00000 0.00000 0.00040 0.00040 2.09290 A52 2.12131 0.00000 0.00000 -0.00040 -0.00039 2.12092 A53 2.09081 0.00000 0.00000 -0.00057 -0.00057 2.09024 A54 2.07106 0.00000 0.00000 0.00097 0.00096 2.07202 A55 1.95563 0.00000 0.00000 0.00008 0.00008 1.95571 A56 1.92031 0.00000 0.00000 0.00091 0.00091 1.92123 A57 1.96517 0.00000 0.00000 -0.00063 -0.00063 1.96453 A58 1.86215 0.00000 0.00000 0.00069 0.00069 1.86284 A59 1.87903 0.00000 0.00000 -0.00092 -0.00092 1.87811 A60 1.87689 0.00000 0.00000 -0.00010 -0.00010 1.87679 D1 -0.09719 0.00034 0.00000 0.00593 0.00593 -0.09126 D2 3.07321 -0.00033 0.00000 0.00259 0.00259 3.07580 D3 3.08554 0.00034 0.00000 0.00304 0.00304 3.08858 D4 -0.02725 -0.00034 0.00000 -0.00031 -0.00030 -0.02755 D5 1.65578 0.00000 0.00000 -0.02839 -0.02839 1.62739 D6 -2.55882 0.00000 0.00000 -0.02687 -0.02687 -2.58569 D7 -0.46549 0.00000 0.00000 -0.02679 -0.02679 -0.49228 D8 -1.52636 0.00000 0.00000 -0.02555 -0.02555 -1.55190 D9 0.54223 0.00000 0.00000 -0.02403 -0.02403 0.51820 D10 2.63556 0.00000 0.00000 -0.02394 -0.02394 2.61162 D11 1.48353 -0.00133 0.00000 0.00000 0.00000 1.48353 D12 -0.64176 -0.00069 0.00000 -0.00060 -0.00059 -0.64235 D13 -2.82971 -0.00069 0.00000 -0.00094 -0.00093 -2.83064 D14 -1.68708 -0.00065 0.00000 0.00337 0.00337 -1.68371 D15 2.47081 -0.00001 0.00000 0.00278 0.00278 2.47360 D16 0.28287 -0.00001 0.00000 0.00243 0.00244 0.28531 D17 1.16506 -0.00017 0.00000 0.01437 0.01437 1.17943 D18 -3.02108 -0.00017 0.00000 0.01452 0.01452 -3.00656 D19 -0.93567 -0.00017 0.00000 0.01445 0.01445 -0.92121 D20 -0.95944 0.00024 0.00000 0.01166 0.01165 -0.94779 D21 1.13760 0.00024 0.00000 0.01181 0.01181 1.14941 D22 -3.06017 0.00024 0.00000 0.01174 0.01174 -3.04843 D23 -2.92501 -0.00007 0.00000 0.02064 0.02064 -2.90436 D24 -0.82796 -0.00007 0.00000 0.02080 0.02080 -0.80716 D25 1.25745 -0.00007 0.00000 0.02073 0.02073 1.27818 D26 1.17119 -0.00014 0.00000 0.02908 0.02909 1.20028 D27 -0.93943 -0.00014 0.00000 0.02646 0.02646 -0.91297 D28 -3.00605 -0.00014 0.00000 0.02877 0.02877 -2.97728 D29 -3.08931 0.00020 0.00000 0.03316 0.03315 -3.05617 D30 1.08325 0.00020 0.00000 0.03053 0.03052 1.11377 D31 -0.98337 0.00020 0.00000 0.03284 0.03283 -0.95054 D32 -1.06942 -0.00007 0.00000 0.02760 0.02762 -1.04180 D33 3.10315 -0.00006 0.00000 0.02498 0.02499 3.12814 D34 1.03653 -0.00006 0.00000 0.02729 0.02730 1.06382 D35 -3.10967 0.00000 0.00000 -0.04101 -0.04101 3.13251 D36 -1.02441 0.00000 0.00000 -0.04060 -0.04060 -1.06501 D37 1.06185 0.00000 0.00000 -0.04108 -0.04107 1.02078 D38 -0.99402 0.00000 0.00000 -0.03563 -0.03564 -1.02966 D39 1.09124 0.00000 0.00000 -0.03522 -0.03523 1.05602 D40 -3.10568 0.00000 0.00000 -0.03570 -0.03570 -3.14138 D41 1.08489 0.00000 0.00000 -0.03750 -0.03750 1.04739 D42 -3.11303 0.00000 0.00000 -0.03709 -0.03709 3.13307 D43 -1.02677 0.00000 0.00000 -0.03756 -0.03756 -1.06433 D44 -3.08726 0.00000 0.00000 0.00927 0.00927 -3.07799 D45 -1.00474 0.00000 0.00000 0.01294 0.01295 -0.99179 D46 1.10366 0.00000 0.00000 0.01155 0.01155 1.11522 D47 1.07709 0.00000 0.00000 0.00576 0.00576 1.08285 D48 -3.12358 0.00000 0.00000 0.00944 0.00944 -3.11414 D49 -1.01518 0.00000 0.00000 0.00805 0.00805 -1.00713 D50 -1.02006 0.00000 0.00000 0.00565 0.00565 -1.01441 D51 1.06245 0.00000 0.00000 0.00933 0.00933 1.07178 D52 -3.11233 0.00000 0.00000 0.00794 0.00794 -3.10439 D53 1.04253 0.00000 0.00000 0.22690 0.22691 1.26944 D54 -2.10496 0.00000 0.00000 0.24352 0.24352 -1.86143 D55 -3.13252 0.00000 0.00000 0.22641 0.22642 -2.90610 D56 0.00318 0.00000 0.00000 0.24304 0.24303 0.24622 D57 -1.04172 0.00000 0.00000 0.22535 0.22535 -0.81637 D58 2.09398 0.00000 0.00000 0.24198 0.24197 2.33594 D59 3.13579 0.00000 0.00000 0.01619 0.01617 -3.13123 D60 -0.00594 0.00000 0.00000 0.02118 0.02116 0.01522 D61 -0.00020 0.00000 0.00000 0.00038 0.00038 0.00018 D62 3.14126 0.00000 0.00000 0.00537 0.00537 -3.13656 D63 -3.13449 0.00000 0.00000 -0.01758 -0.01760 3.13109 D64 0.00658 0.00000 0.00000 -0.01872 -0.01874 -0.01216 D65 0.00139 0.00000 0.00000 -0.00148 -0.00148 -0.00009 D66 -3.14073 0.00000 0.00000 -0.00262 -0.00262 3.13984 D67 -0.00091 0.00000 0.00000 0.00008 0.00007 -0.00083 D68 3.14138 0.00000 0.00000 0.00217 0.00217 -3.13964 D69 3.14081 0.00000 0.00000 -0.00485 -0.00485 3.13596 D70 -0.00009 0.00000 0.00000 -0.00275 -0.00276 -0.00284 D71 0.00085 0.00000 0.00000 0.00054 0.00054 0.00139 D72 -3.14108 0.00000 0.00000 0.00128 0.00128 -3.13980 D73 -3.14144 0.00000 0.00000 -0.00156 -0.00156 3.14019 D74 -0.00018 0.00000 0.00000 -0.00082 -0.00082 -0.00100 D75 0.00031 0.00000 0.00000 -0.00162 -0.00162 -0.00131 D76 3.14100 0.00000 0.00000 0.00094 0.00093 -3.14125 D77 -3.14094 0.00000 0.00000 -0.00236 -0.00236 3.13988 D78 -0.00026 0.00000 0.00000 0.00020 0.00019 -0.00006 D79 -0.00147 0.00000 0.00000 0.00213 0.00213 0.00066 D80 3.14064 0.00000 0.00000 0.00326 0.00326 -3.13929 D81 3.14103 0.00000 0.00000 -0.00042 -0.00042 3.14061 D82 -0.00004 0.00000 0.00000 0.00071 0.00071 0.00066 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.793953 0.001800 NO RMS Displacement 0.155794 0.001200 NO Predicted change in Energy=-2.166199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077455 0.009593 -0.166891 2 6 0 0.464532 0.816629 0.831952 3 6 0 1.475153 0.584008 1.946044 4 1 0 2.481906 0.833278 1.565250 5 6 0 1.510375 -0.852421 2.515644 6 1 0 1.884190 -1.587693 1.798071 7 1 0 2.158557 -0.906587 3.398134 8 1 0 0.506646 -1.173115 2.818128 9 14 0 1.220045 1.843053 3.378724 10 6 0 -0.406329 1.492608 4.282051 11 1 0 -0.565252 2.194928 5.108793 12 1 0 -1.253954 1.593105 3.593771 13 1 0 -0.442041 0.477727 4.694109 14 6 0 1.198072 3.613871 2.699923 15 1 0 1.117787 4.335483 3.521487 16 1 0 2.113274 3.849602 2.143866 17 1 0 0.351040 3.786004 2.025956 18 6 0 2.680940 1.682776 4.576185 19 6 0 3.953401 2.167619 4.215326 20 6 0 5.049048 2.052366 5.071154 21 6 0 4.897746 1.445217 6.319829 22 6 0 3.648651 0.955692 6.702117 23 6 0 2.556931 1.075246 5.838777 24 1 0 1.592478 0.688198 6.159232 25 1 0 3.523052 0.482078 7.672755 26 1 0 5.748927 1.355152 6.990035 27 1 0 6.019209 2.437474 4.766745 28 1 0 4.096206 2.649829 3.249387 29 6 0 0.603730 -1.347919 -0.559051 30 1 0 0.033270 -2.162597 -0.091240 31 1 0 0.519128 -1.485508 -1.643339 32 1 0 1.654750 -1.483759 -0.290881 33 1 0 -0.710325 0.392913 -0.816964 34 1 0 -0.044011 1.781796 0.856381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341202 0.000000 3 C 2.597693 1.522060 0.000000 4 H 3.075736 2.146579 1.104849 0.000000 5 C 3.161064 2.591203 1.545643 2.165341 0.000000 6 H 3.110738 2.954586 2.214835 2.504510 1.093285 7 H 4.228448 3.524838 2.190315 2.547773 1.096294 8 H 3.239343 2.811716 2.187697 3.081715 1.096273 9 Si 4.151924 2.847876 1.924278 2.429121 2.845133 10 C 4.714496 3.621951 3.134080 4.019654 3.506153 11 H 5.746443 4.609939 4.094056 4.867849 4.507658 12 H 4.292172 3.344212 3.343845 4.318435 3.845058 13 H 4.911043 3.981580 3.352430 4.297166 3.213554 14 C 4.739750 3.442668 3.134514 3.266100 4.480988 15 H 5.779252 4.476905 4.084519 4.237112 5.299075 16 H 4.922381 3.693020 3.333232 3.093363 4.755074 17 H 4.375467 3.202455 3.394524 3.670345 4.806126 18 C 5.663431 4.436435 3.094973 3.134803 3.470342 19 C 6.235693 5.044265 3.714725 3.311898 4.240040 20 C 7.505117 6.365192 4.969418 4.513065 5.243150 21 C 8.208152 7.082746 5.620126 5.368125 5.587955 22 C 7.799475 6.679580 5.242373 5.269125 5.036670 23 C 6.584183 5.432616 4.070004 4.281029 3.981757 24 H 6.540308 5.446895 4.216109 4.681538 3.956764 25 H 8.576447 7.500870 6.082722 6.205558 5.694519 26 H 9.230260 8.132454 6.655948 6.354059 6.546668 27 H 8.095666 6.997440 5.660400 5.033440 6.018342 28 H 5.898488 4.732195 3.582770 2.956711 4.414822 29 C 1.507844 2.576729 3.281344 3.577404 3.243652 30 H 2.173956 3.148660 3.711252 4.208924 3.270206 31 H 2.147161 3.380810 4.252123 4.418632 4.322096 32 H 2.175623 2.822970 3.051516 3.081894 2.880280 33 H 1.090929 2.068514 3.528037 4.007394 4.193882 34 H 2.050011 1.091220 2.220342 2.789702 3.479708 6 7 8 9 10 6 H 0.000000 7 H 1.760507 0.000000 8 H 1.763525 1.770947 0.000000 9 Si 3.835306 2.905461 3.149679 0.000000 10 C 4.572186 3.621613 3.175322 1.893120 0.000000 11 H 5.591857 4.468208 4.211866 2.510824 1.096363 12 H 4.815595 4.234615 3.369466 2.495874 1.096493 13 H 4.250217 3.218538 2.672936 2.521285 1.095924 14 C 5.323567 4.673818 4.838106 1.896589 3.094671 15 H 6.216232 5.345812 5.586846 2.498608 3.314110 16 H 5.453094 4.919001 5.316349 2.519717 4.059022 17 H 5.592772 5.212524 5.024402 2.521946 3.305033 18 C 4.364481 2.892315 3.996802 1.895736 3.107073 19 C 4.922106 3.652398 4.999279 2.876888 4.412181 20 C 5.829188 4.461988 6.009432 4.191587 5.540501 21 C 6.223050 4.644398 6.196719 4.725871 5.682252 22 C 5.799292 4.074894 5.430413 4.210758 4.752668 23 C 4.885809 3.169085 4.287553 2.903214 3.373202 24 H 4.927930 3.238432 3.975738 3.033747 2.857641 25 H 6.440631 4.697087 5.950275 5.059130 5.287540 26 H 7.110064 5.559493 7.160897 5.812950 6.726012 27 H 6.489481 5.287766 6.871812 5.031094 6.512697 28 H 4.995590 4.052740 5.261732 2.989970 4.762182 29 C 2.693157 4.274526 3.383093 5.105705 5.703077 30 H 2.706643 4.274358 3.109274 5.430868 5.716595 31 H 3.703665 5.332853 4.472408 6.065618 6.695961 32 H 2.104083 3.767729 3.328750 4.972188 5.832539 33 H 4.182429 5.261771 4.140936 4.840768 5.225103 34 H 3.994771 4.305719 3.589313 2.822021 3.456894 11 12 13 14 15 11 H 0.000000 12 H 1.769687 0.000000 13 H 1.770853 1.764657 0.000000 14 C 3.305354 3.300740 4.062283 0.000000 15 H 3.151847 3.626433 4.323238 1.096420 0.000000 16 H 4.324725 4.304907 4.939931 1.096524 1.767743 17 H 3.588176 3.137333 4.323508 1.096049 1.768175 18 C 3.329224 4.056669 3.349486 3.073823 3.254641 19 C 4.606220 5.275694 4.733379 3.461204 3.636173 20 C 5.616236 6.490101 5.724833 4.784460 4.803009 21 C 5.645619 6.730280 5.665009 5.611984 5.520185 22 C 4.672405 5.839833 4.581955 5.393405 5.286271 23 C 3.396261 4.453209 3.265138 4.259522 4.250896 24 H 2.833629 3.937337 2.515979 4.547740 4.526115 25 H 5.120741 6.379050 4.959265 6.320026 6.153621 26 H 6.641773 7.786627 6.661023 6.649598 6.508505 27 H 6.597799 7.415370 6.752305 5.375781 5.401577 28 H 5.039198 5.464382 5.234590 3.103300 3.433139 29 C 6.785480 5.417245 5.658826 5.966030 7.015419 30 H 6.810771 5.416784 5.486055 6.520348 7.513523 31 H 7.766130 6.328428 6.703833 6.732648 7.804983 32 H 6.900552 5.746144 5.752745 5.927841 6.977539 33 H 6.195393 4.603322 5.518251 5.136637 6.140685 34 H 4.304111 2.998811 4.072736 2.880610 3.869610 16 17 18 19 20 16 H 0.000000 17 H 1.767319 0.000000 18 C 3.306593 4.044215 0.000000 19 C 3.241309 4.515475 1.408706 0.000000 20 C 4.518610 5.860888 2.447352 1.395051 0.000000 21 C 5.565341 6.677512 2.830363 2.417144 1.396679 22 C 5.613355 6.383681 2.446365 2.783122 2.413265 23 C 4.641794 5.172212 1.406630 2.403956 2.784719 24 H 5.137010 5.312396 2.163324 3.397266 3.872047 25 H 6.625429 7.270759 3.426306 3.870409 3.400412 26 H 6.551763 7.725820 3.917467 3.403384 2.158250 27 H 4.912222 6.438834 3.427816 2.155097 1.087282 28 H 2.567811 4.100481 2.167617 1.089017 2.140959 29 C 6.049687 5.753545 6.314314 6.809845 7.938640 30 H 6.743045 6.322133 6.601660 7.257046 8.341119 31 H 6.734064 6.425015 7.307115 7.711260 8.838616 32 H 5.880730 5.902355 5.896468 6.238771 7.264768 33 H 5.356111 4.552116 6.500037 7.086880 8.402029 34 H 3.253816 2.353895 4.612169 5.235520 6.616401 21 22 23 24 25 21 C 0.000000 22 C 1.394997 0.000000 23 C 2.418202 1.396962 0.000000 24 H 3.394652 2.143391 1.087505 0.000000 25 H 2.155883 1.087302 2.156088 2.461779 0.000000 26 H 1.087105 2.157225 3.404787 4.290819 2.486541 27 H 2.157388 3.400130 3.871987 4.959328 4.301078 28 H 3.394285 3.871918 3.399062 4.310899 4.959218 29 C 8.576664 8.203824 7.114698 7.089338 8.923786 30 H 8.819368 8.303277 7.212323 7.044613 8.913614 31 H 9.548480 9.241212 8.166527 8.170507 9.984215 32 H 7.924481 7.669979 6.703368 6.806264 8.412762 33 H 9.137374 8.709418 7.445766 7.352374 9.487084 34 H 7.374517 6.963535 5.664660 5.656348 7.802317 26 27 28 29 30 26 H 0.000000 27 H 2.487467 0.000000 28 H 4.289536 2.458741 0.000000 29 C 9.527242 8.486501 6.533267 0.000000 30 H 9.756421 8.977312 7.129283 1.099078 0.000000 31 H 10.485956 9.312885 7.337251 1.096252 1.761680 32 H 8.822326 7.746234 5.964960 1.093166 1.769145 33 H 10.178264 8.980237 6.688170 2.196305 2.758666 34 H 8.447594 7.244548 4.860180 3.495445 4.057364 31 32 33 34 31 H 0.000000 32 H 1.766007 0.000000 33 H 2.392262 3.064677 0.000000 34 H 4.152229 3.855626 2.274435 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0557597 0.3184429 0.2993330 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.0439267797 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002342 0.000239 -0.004699 Rot= 0.999999 -0.000588 -0.000736 -0.001396 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) = -796.931683772 A.U. after 14 cycles NFock= 14 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 0.001133563 0.000572129 -0.000938447 2 6 -0.001744716 -0.001282572 0.001314555 3 6 0.000434371 0.002146862 0.000219036 4 1 0.000058035 -0.001599060 -0.000675340 5 6 -0.000012712 -0.000067019 -0.000038145 6 1 0.000012201 -0.000000533 0.000018325 7 1 0.000089268 -0.000025816 -0.000076441 8 1 0.000007512 0.000042255 -0.000033866 9 14 0.000162077 -0.000081320 0.000005343 10 6 -0.000107561 0.000009596 -0.000019829 11 1 -0.000024370 -0.000007401 -0.000023139 12 1 -0.000026696 0.000011084 -0.000022719 13 1 -0.000015579 0.000015028 0.000026730 14 6 -0.000007494 0.000018754 -0.000009069 15 1 -0.000014133 0.000032480 0.000000315 16 1 -0.000075381 0.000026020 -0.000048599 17 1 -0.000001538 -0.000020350 0.000016009 18 6 0.000028258 0.000258353 -0.000290278 19 6 -0.000024888 0.000004817 0.000051375 20 6 -0.000035852 -0.000040661 0.000186131 21 6 0.000236578 -0.000001992 -0.000149724 22 6 -0.000177825 0.000035401 0.000031518 23 6 0.000216384 0.000007385 -0.000028266 24 1 -0.000057931 0.000017412 0.000182418 25 1 -0.000029674 0.000020561 0.000016382 26 1 -0.000013685 -0.000007759 -0.000001979 27 1 0.000006092 0.000001984 -0.000008506 28 1 -0.000038295 -0.000149264 0.000219603 29 6 0.000023079 -0.000028027 0.000015596 30 1 0.000011546 0.000003137 -0.000018218 31 1 0.000003911 0.000011048 0.000007436 32 1 -0.000016028 0.000020352 0.000013658 33 1 0.000002450 0.000013740 0.000030217 34 1 -0.000000965 0.000043374 0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146862 RMS 0.000412148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281593 RMS 0.000175628 Search for a local minimum. Step number 10 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 3 4 5 6 7 8 10 9 ITU= 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 -0.37809. Iteration 1 RMS(Cart)= 0.05881604 RMS(Int)= 0.00123688 Iteration 2 RMS(Cart)= 0.00206054 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 -0.00003 0.00000 0.00000 0.00000 2.53451 R2 2.84941 -0.00002 -0.00023 0.00000 -0.00023 2.84918 R3 2.06156 -0.00001 0.00002 0.00000 0.00002 2.06158 R4 2.87628 -0.00002 0.00024 0.00000 0.00024 2.87651 R5 2.06211 0.00004 0.00009 0.00000 0.00009 2.06220 R6 2.08786 -0.00007 0.00000 0.00000 0.00000 2.08786 R7 2.92084 0.00000 -0.00015 0.00000 -0.00015 2.92070 R8 3.63636 0.00019 -0.00001 0.00000 -0.00001 3.63635 R9 2.06601 -0.00001 0.00002 0.00000 0.00002 2.06603 R10 2.07170 -0.00001 -0.00012 0.00000 -0.00012 2.07157 R11 2.07166 -0.00003 -0.00002 0.00000 -0.00002 2.07164 R12 3.57748 0.00013 0.00003 0.00000 0.00003 3.57751 R13 3.58403 0.00006 0.00036 0.00000 0.00036 3.58439 R14 3.58242 0.00021 0.00016 0.00000 0.00016 3.58258 R15 2.07183 -0.00002 0.00003 0.00000 0.00003 2.07185 R16 2.07207 0.00003 -0.00006 0.00000 -0.00006 2.07202 R17 2.07100 0.00000 0.00001 0.00000 0.00001 2.07101 R18 2.07193 0.00003 0.00005 0.00000 0.00005 2.07198 R19 2.07213 -0.00004 0.00004 0.00000 0.00004 2.07217 R20 2.07123 -0.00001 0.00007 0.00000 0.00007 2.07131 R21 2.66207 -0.00010 -0.00003 0.00000 -0.00003 2.66203 R22 2.65815 0.00018 -0.00006 0.00000 -0.00006 2.65808 R23 2.63626 0.00009 0.00002 0.00000 0.00002 2.63628 R24 2.05794 -0.00027 -0.00007 0.00000 -0.00007 2.05787 R25 2.63934 -0.00017 -0.00006 0.00000 -0.00006 2.63928 R26 2.05467 0.00001 0.00001 0.00000 0.00001 2.05467 R27 2.63616 0.00006 0.00002 0.00000 0.00002 2.63618 R28 2.05433 -0.00001 -0.00002 0.00000 -0.00002 2.05431 R29 2.63987 -0.00005 -0.00001 0.00000 -0.00001 2.63986 R30 2.05470 0.00001 0.00001 0.00000 0.00001 2.05471 R31 2.05509 0.00010 0.00002 0.00000 0.00002 2.05510 R32 2.07696 -0.00002 0.00001 0.00000 0.00001 2.07696 R33 2.07162 -0.00001 0.00010 0.00000 0.00010 2.07171 R34 2.06578 -0.00002 -0.00017 0.00000 -0.00017 2.06562 A1 2.25841 -0.00003 0.00056 0.00000 0.00056 2.25897 A2 2.02724 -0.00002 -0.00024 0.00000 -0.00024 2.02700 A3 1.99698 0.00005 -0.00035 0.00000 -0.00035 1.99663 A4 2.27154 0.00005 0.00069 0.00000 0.00069 2.27223 A5 1.99807 0.00003 -0.00041 0.00000 -0.00041 1.99766 A6 2.01333 -0.00006 -0.00031 0.00000 -0.00031 2.01302 A7 1.89470 0.00000 -0.00118 0.00000 -0.00118 1.89352 A8 2.01187 -0.00008 0.00038 0.00000 0.00038 2.01225 A9 1.93579 -0.00015 -0.00289 0.00000 -0.00289 1.93290 A10 1.89222 -0.00051 0.00032 0.00000 0.00032 1.89255 A11 1.80266 0.00053 0.00211 0.00000 0.00211 1.80477 A12 1.91422 0.00026 0.00147 0.00000 0.00148 1.91569 A13 1.97244 0.00000 0.00021 0.00000 0.00021 1.97265 A14 1.93482 0.00001 -0.00045 0.00000 -0.00045 1.93438 A15 1.93123 -0.00005 0.00009 0.00000 0.00009 1.93132 A16 1.86811 -0.00004 0.00009 0.00000 0.00009 1.86820 A17 1.87278 0.00002 -0.00014 0.00000 -0.00014 1.87264 A18 1.88050 0.00006 0.00020 0.00000 0.00020 1.88070 A19 1.92627 -0.00002 -0.00038 0.00000 -0.00038 1.92589 A20 1.92407 -0.00010 -0.00155 0.00000 -0.00155 1.92252 A21 1.88894 0.00018 0.00152 0.00000 0.00151 1.89046 A22 1.91099 -0.00004 0.00021 0.00000 0.00021 1.91120 A23 1.92302 -0.00006 -0.00049 0.00000 -0.00049 1.92253 A24 1.89014 0.00005 0.00071 0.00000 0.00071 1.89085 A25 1.94525 0.00002 0.00126 0.00000 0.00126 1.94651 A26 1.92583 -0.00001 -0.00006 0.00000 -0.00006 1.92577 A27 1.95933 0.00004 -0.00139 0.00000 -0.00139 1.95793 A28 1.87819 -0.00002 -0.00074 0.00000 -0.00074 1.87745 A29 1.88070 -0.00003 0.00005 0.00000 0.00005 1.88075 A30 1.87098 0.00000 0.00090 0.00000 0.00090 1.87188 A31 1.92535 0.00003 -0.00001 0.00000 -0.00001 1.92534 A32 1.95255 0.00009 -0.00173 0.00000 -0.00173 1.95083 A33 1.95591 -0.00007 0.00104 0.00000 0.00104 1.95695 A34 1.87508 -0.00002 -0.00021 0.00000 -0.00020 1.87488 A35 1.87634 0.00000 0.00015 0.00000 0.00015 1.87648 A36 1.87489 -0.00003 0.00079 0.00000 0.00079 1.87568 A37 2.10039 0.00035 0.00107 0.00000 0.00108 2.10147 A38 2.13596 -0.00009 -0.00076 0.00000 -0.00075 2.13521 A39 2.04679 -0.00026 -0.00029 0.00000 -0.00029 2.04650 A40 2.12215 0.00015 0.00022 0.00000 0.00021 2.12236 A41 2.09216 -0.00008 -0.00002 0.00000 -0.00002 2.09214 A42 2.06887 -0.00006 -0.00019 0.00000 -0.00019 2.06868 A43 2.09359 0.00006 0.00003 0.00000 0.00003 2.09361 A44 2.09412 -0.00004 -0.00011 0.00000 -0.00011 2.09402 A45 2.09548 -0.00003 0.00008 0.00000 0.00008 2.09555 A46 2.08811 -0.00011 -0.00020 0.00000 -0.00020 2.08791 A47 2.09713 0.00006 0.00011 0.00000 0.00010 2.09724 A48 2.09794 0.00004 0.00010 0.00000 0.00010 2.09804 A49 2.09482 0.00002 0.00010 0.00000 0.00010 2.09492 A50 2.09546 0.00001 0.00005 0.00000 0.00005 2.09551 A51 2.09290 -0.00003 -0.00015 0.00000 -0.00015 2.09275 A52 2.12092 0.00013 0.00015 0.00000 0.00014 2.12107 A53 2.09024 0.00007 0.00022 0.00000 0.00022 2.09046 A54 2.07202 -0.00020 -0.00036 0.00000 -0.00036 2.07166 A55 1.95571 0.00003 -0.00003 0.00000 -0.00003 1.95568 A56 1.92123 -0.00002 -0.00034 0.00000 -0.00034 1.92088 A57 1.96453 -0.00004 0.00024 0.00000 0.00024 1.96477 A58 1.86284 0.00000 -0.00026 0.00000 -0.00026 1.86258 A59 1.87811 0.00001 0.00035 0.00000 0.00035 1.87846 A60 1.87679 0.00002 0.00004 0.00000 0.00004 1.87683 D1 -0.09126 0.00028 -0.00224 0.00000 -0.00224 -0.09350 D2 3.07580 -0.00035 -0.00098 0.00000 -0.00098 3.07482 D3 3.08858 0.00030 -0.00115 0.00000 -0.00115 3.08743 D4 -0.02755 -0.00033 0.00012 0.00000 0.00012 -0.02744 D5 1.62739 0.00002 0.01073 0.00000 0.01073 1.63813 D6 -2.58569 0.00003 0.01016 0.00000 0.01016 -2.57553 D7 -0.49228 0.00001 0.01013 0.00000 0.01013 -0.48215 D8 -1.55190 -0.00001 0.00966 0.00000 0.00966 -1.54224 D9 0.51820 0.00000 0.00908 0.00000 0.00908 0.52728 D10 2.61162 -0.00001 0.00905 0.00000 0.00905 2.62067 D11 1.48353 -0.00128 0.00000 0.00000 0.00000 1.48353 D12 -0.64235 -0.00056 0.00022 0.00000 0.00022 -0.64213 D13 -2.83064 -0.00073 0.00035 0.00000 0.00035 -2.83029 D14 -1.68371 -0.00065 -0.00127 0.00000 -0.00127 -1.68498 D15 2.47360 0.00007 -0.00105 0.00000 -0.00105 2.47254 D16 0.28531 -0.00010 -0.00092 0.00000 -0.00092 0.28438 D17 1.17943 -0.00014 -0.00543 0.00000 -0.00543 1.17399 D18 -3.00656 -0.00018 -0.00549 0.00000 -0.00549 -3.01205 D19 -0.92121 -0.00013 -0.00546 0.00000 -0.00547 -0.92668 D20 -0.94779 0.00030 -0.00441 0.00000 -0.00441 -0.95219 D21 1.14941 0.00026 -0.00447 0.00000 -0.00446 1.14495 D22 -3.04843 0.00031 -0.00444 0.00000 -0.00444 -3.05287 D23 -2.90436 -0.00018 -0.00780 0.00000 -0.00780 -2.91217 D24 -0.80716 -0.00023 -0.00786 0.00000 -0.00786 -0.81503 D25 1.27818 -0.00018 -0.00784 0.00000 -0.00784 1.27034 D26 1.20028 -0.00017 -0.01100 0.00000 -0.01100 1.18928 D27 -0.91297 -0.00004 -0.01001 0.00000 -0.01001 -0.92297 D28 -2.97728 -0.00014 -0.01088 0.00000 -0.01088 -2.98816 D29 -3.05617 0.00005 -0.01253 0.00000 -0.01253 -3.06870 D30 1.11377 0.00018 -0.01154 0.00000 -0.01153 1.10223 D31 -0.95054 0.00007 -0.01241 0.00000 -0.01241 -0.96295 D32 -1.04180 -0.00015 -0.01044 0.00000 -0.01044 -1.05225 D33 3.12814 -0.00002 -0.00945 0.00000 -0.00945 3.11869 D34 1.06382 -0.00013 -0.01032 0.00000 -0.01032 1.05350 D35 3.13251 0.00013 0.01551 0.00000 0.01551 -3.13517 D36 -1.06501 0.00011 0.01535 0.00000 0.01535 -1.04966 D37 1.02078 0.00012 0.01553 0.00000 0.01553 1.03631 D38 -1.02966 -0.00004 0.01347 0.00000 0.01347 -1.01618 D39 1.05602 -0.00006 0.01332 0.00000 0.01332 1.06933 D40 -3.14138 -0.00005 0.01350 0.00000 0.01350 -3.12789 D41 1.04739 -0.00005 0.01418 0.00000 0.01418 1.06157 D42 3.13307 -0.00006 0.01402 0.00000 0.01402 -3.13610 D43 -1.06433 -0.00005 0.01420 0.00000 0.01420 -1.05013 D44 -3.07799 -0.00012 -0.00350 0.00000 -0.00350 -3.08149 D45 -0.99179 -0.00007 -0.00490 0.00000 -0.00490 -0.99669 D46 1.11522 -0.00009 -0.00437 0.00000 -0.00437 1.11085 D47 1.08285 0.00000 -0.00218 0.00000 -0.00218 1.08067 D48 -3.11414 0.00005 -0.00357 0.00000 -0.00357 -3.11771 D49 -1.00713 0.00003 -0.00304 0.00000 -0.00304 -1.01017 D50 -1.01441 0.00007 -0.00214 0.00000 -0.00214 -1.01655 D51 1.07178 0.00012 -0.00353 0.00000 -0.00353 1.06826 D52 -3.10439 0.00010 -0.00300 0.00000 -0.00300 -3.10739 D53 1.26944 -0.00010 -0.08579 0.00000 -0.08579 1.18364 D54 -1.86143 -0.00011 -0.09207 0.00000 -0.09207 -1.95351 D55 -2.90610 -0.00005 -0.08561 0.00000 -0.08561 -2.99171 D56 0.24622 -0.00006 -0.09189 0.00000 -0.09189 0.15433 D57 -0.81637 -0.00011 -0.08520 0.00000 -0.08520 -0.90157 D58 2.33594 -0.00011 -0.09149 0.00000 -0.09148 2.24446 D59 -3.13123 0.00003 -0.00611 0.00000 -0.00611 -3.13734 D60 0.01522 -0.00001 -0.00800 0.00000 -0.00800 0.00723 D61 0.00018 0.00004 -0.00014 0.00000 -0.00014 0.00003 D62 -3.13656 0.00000 -0.00203 0.00000 -0.00203 -3.13859 D63 3.13109 -0.00001 0.00665 0.00000 0.00666 3.13775 D64 -0.01216 -0.00006 0.00708 0.00000 0.00709 -0.00507 D65 -0.00009 -0.00002 0.00056 0.00000 0.00056 0.00047 D66 3.13984 -0.00007 0.00099 0.00000 0.00099 3.14083 D67 -0.00083 -0.00001 -0.00003 0.00000 -0.00003 -0.00086 D68 -3.13964 -0.00003 -0.00082 0.00000 -0.00082 -3.14046 D69 3.13596 0.00003 0.00183 0.00000 0.00184 3.13780 D70 -0.00284 0.00002 0.00104 0.00000 0.00104 -0.00180 D71 0.00139 -0.00004 -0.00020 0.00000 -0.00021 0.00119 D72 -3.13980 0.00000 -0.00048 0.00000 -0.00048 -3.14028 D73 3.14019 -0.00002 0.00059 0.00000 0.00059 3.14078 D74 -0.00100 0.00001 0.00031 0.00000 0.00031 -0.00069 D75 -0.00131 0.00006 0.00061 0.00000 0.00061 -0.00070 D76 -3.14125 0.00005 -0.00035 0.00000 -0.00035 3.14158 D77 3.13988 0.00002 0.00089 0.00000 0.00089 3.14077 D78 -0.00006 0.00001 -0.00007 0.00000 -0.00007 -0.00014 D79 0.00066 -0.00003 -0.00081 0.00000 -0.00080 -0.00014 D80 -3.13929 0.00002 -0.00123 0.00000 -0.00123 -3.14051 D81 3.14061 -0.00002 0.00016 0.00000 0.00016 3.14077 D82 0.00066 0.00003 -0.00027 0.00000 -0.00027 0.00040 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.292532 0.001800 NO RMS Displacement 0.059003 0.001200 NO Predicted change in Energy=-3.805045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068164 0.018586 -0.165645 2 6 0 0.454020 0.820607 0.837701 3 6 0 1.479685 0.592069 1.938988 4 1 0 2.478008 0.860749 1.549302 5 6 0 1.543133 -0.849191 2.493531 6 1 0 1.915622 -1.572396 1.763101 7 1 0 2.205719 -0.902688 3.365217 8 1 0 0.548698 -1.186580 2.808268 9 14 0 1.215904 1.834373 3.384649 10 6 0 -0.406375 1.460549 4.285996 11 1 0 -0.579335 2.162065 5.110619 12 1 0 -1.254130 1.545523 3.595835 13 1 0 -0.425162 0.446215 4.700529 14 6 0 1.176739 3.610761 2.720815 15 1 0 1.087937 4.324505 3.548386 16 1 0 2.091536 3.859286 2.169645 17 1 0 0.329718 3.780796 2.046239 18 6 0 2.678737 1.676520 4.580198 19 6 0 3.968857 2.081984 4.185744 20 6 0 5.063739 1.972354 5.043302 21 6 0 4.894004 1.451060 6.327852 22 6 0 3.627099 1.041471 6.744069 23 6 0 2.536439 1.154335 5.878500 24 1 0 1.558403 0.829408 6.225708 25 1 0 3.486901 0.634603 7.742586 26 1 0 5.744622 1.365247 6.999314 27 1 0 6.047881 2.294465 4.711791 28 1 0 4.126988 2.495027 3.190623 29 6 0 0.611169 -1.325507 -0.580117 30 1 0 0.052727 -2.154782 -0.123581 31 1 0 0.524772 -1.447282 -1.666204 32 1 0 1.664681 -1.451588 -0.317372 33 1 0 -0.732844 0.396845 -0.802402 34 1 0 -0.069471 1.777257 0.878273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341203 0.000000 3 C 2.598222 1.522186 0.000000 4 H 3.075327 2.145814 1.104850 0.000000 5 C 3.162244 2.591556 1.545565 2.165515 0.000000 6 H 3.108760 2.952813 2.214923 2.506429 1.093298 7 H 4.229051 3.525128 2.189875 2.545859 1.096229 8 H 3.244611 2.814409 2.187687 3.082011 1.096263 9 Si 4.149576 2.845195 1.924275 2.430915 2.846522 10 C 4.703356 3.611170 3.133676 4.021060 3.514031 11 H 5.731730 4.596212 4.094349 4.870703 4.519035 12 H 4.269512 3.324242 3.335860 4.311156 3.843749 13 H 4.909775 3.979267 3.357949 4.304703 3.228483 14 C 4.739654 3.442877 3.132975 3.260109 4.480745 15 H 5.777102 4.475150 4.083468 4.233939 5.299722 16 H 4.929360 3.699879 3.332008 3.086326 4.751358 17 H 4.372079 3.199803 3.391447 3.659067 4.807206 18 C 5.664528 4.437143 3.096733 3.145172 3.467419 19 C 6.197387 5.015430 3.669296 3.265711 4.164073 20 C 7.477039 6.345322 4.938360 4.486614 5.182385 21 C 8.216217 7.088913 5.626506 5.387025 5.587621 22 C 7.839418 6.708383 5.282249 5.323408 5.097509 23 C 6.626764 5.464202 4.117357 4.339535 4.056943 24 H 6.612688 5.500033 4.294007 4.766070 4.092319 25 H 8.637555 7.543898 6.141048 6.278994 5.790721 26 H 9.239714 8.139569 6.662912 6.374003 6.546628 27 H 8.045249 6.962191 5.608476 4.980047 5.924188 28 H 5.819910 4.672325 3.492285 2.843226 4.283228 29 C 1.507722 2.576957 3.282881 3.577601 3.246959 30 H 2.173830 3.152465 3.719622 4.215917 3.282553 31 H 2.146843 3.379033 4.250673 4.413799 4.324137 32 H 2.175615 2.821837 3.049904 3.081052 2.877296 33 H 1.090941 2.068371 3.528260 4.006906 4.194741 34 H 2.049789 1.091270 2.220287 2.789251 3.479624 6 7 8 9 10 6 H 0.000000 7 H 1.760522 0.000000 8 H 1.763437 1.771019 0.000000 9 Si 3.837329 2.910603 3.146988 0.000000 10 C 4.577709 3.640846 3.178543 1.893135 0.000000 11 H 5.601507 4.493958 4.217428 2.511820 1.096377 12 H 4.809122 4.244700 3.366725 2.495817 1.096463 13 H 4.264099 3.244092 2.682363 2.520243 1.095931 14 C 5.322432 4.673893 4.839067 1.896778 3.095070 15 H 6.216570 5.348507 5.586645 2.498788 3.313499 16 H 5.449715 4.911092 5.314975 2.518579 4.058626 17 H 5.590342 5.214797 5.030255 2.522941 3.307853 18 C 4.367360 2.890024 3.984237 1.895821 3.106625 19 C 4.841432 3.562328 4.927315 2.877813 4.420281 20 C 5.765033 4.387495 5.946414 4.192374 5.545954 21 C 6.232896 4.641574 6.182742 4.726287 5.680077 22 C 5.879753 4.149303 5.470950 4.210494 4.742010 23 C 4.975639 3.264554 4.342502 2.902681 3.360058 24 H 5.080465 3.406109 4.094216 3.032965 2.832168 25 H 6.564601 4.813112 6.024718 5.058506 5.271413 26 H 7.121019 5.556440 7.146630 5.813361 6.723537 27 H 6.381453 5.176606 6.781009 5.031996 6.521820 28 H 4.844780 3.907201 5.148261 2.991408 4.777172 29 C 2.693180 4.276333 3.391807 5.105871 5.698821 30 H 2.714612 4.286586 3.127162 5.438200 5.720644 31 H 3.702735 5.332669 4.482124 6.062841 6.689634 32 H 2.099031 3.762376 3.329455 4.970302 5.827591 33 H 4.180202 5.262413 4.145663 4.836890 5.208631 34 H 3.992955 4.306215 3.590452 2.817334 3.438951 11 12 13 14 15 11 H 0.000000 12 H 1.769193 0.000000 13 H 1.770899 1.765224 0.000000 14 C 3.300558 3.307566 4.061984 0.000000 15 H 3.145873 3.634593 4.319495 1.096444 0.000000 16 H 4.320121 4.310568 4.938441 1.096543 1.767645 17 H 3.582889 3.147422 4.328341 1.096088 1.768321 18 C 3.336485 4.056301 3.341007 3.074832 3.256855 19 C 4.641966 5.283500 4.716794 3.504154 3.706052 20 C 5.646663 6.495599 5.707419 4.815298 4.855347 21 C 5.651957 6.728476 5.652559 5.611869 5.519806 22 C 4.649513 5.830253 4.577249 5.365827 5.238134 23 C 3.363511 4.442072 3.264986 4.225375 4.192561 24 H 2.754872 3.916554 2.531312 4.490643 4.427764 25 H 5.078844 6.364172 4.959217 6.277941 6.079615 26 H 6.647896 7.784517 6.647953 6.649319 6.507751 27 H 6.640525 7.424664 6.731749 5.424449 5.484124 28 H 5.093793 5.479251 5.215316 3.188973 3.565223 29 C 6.779744 5.400067 5.665527 5.965129 7.013877 30 H 6.814068 5.406865 5.501418 6.526522 7.519053 31 H 7.757046 6.309550 6.709917 6.727168 7.798886 32 H 6.896171 5.728466 5.757467 5.924192 6.974236 33 H 6.172794 4.575553 5.511746 5.137005 6.137679 34 H 4.280279 2.973593 4.062983 2.882662 3.867502 16 17 18 19 20 16 H 0.000000 17 H 1.767878 0.000000 18 C 3.304549 4.045593 0.000000 19 C 3.278382 4.550470 1.408688 0.000000 20 C 4.544493 5.887598 2.447492 1.395060 0.000000 21 C 5.562739 6.677768 2.830641 2.417144 1.396647 22 C 5.587790 6.359735 2.446429 2.782893 2.413107 23 C 4.611975 5.143359 1.406596 2.403700 2.784592 24 H 5.090780 5.261969 2.163435 3.397158 3.871923 25 H 6.588118 7.232890 3.426283 3.870183 3.400313 26 H 6.549120 7.725867 3.917737 3.403415 2.158277 27 H 4.956192 6.481646 3.427871 2.155044 1.087286 28 H 2.654555 4.169182 2.167558 1.088980 2.140820 29 C 6.052665 5.749026 6.317900 6.752665 7.894562 30 H 6.751640 6.325815 6.610624 7.201148 8.296998 31 H 6.732618 6.415067 7.308574 7.652629 8.792815 32 H 5.879868 5.894627 5.899116 6.170365 7.212059 33 H 5.366440 4.549167 6.499911 7.058844 8.381817 34 H 3.266870 2.353225 4.611621 5.228797 6.613273 21 22 23 24 25 21 C 0.000000 22 C 1.395008 0.000000 23 C 2.418279 1.396956 0.000000 24 H 3.394571 2.143168 1.087513 0.000000 25 H 2.155926 1.087305 2.155995 2.461294 0.000000 26 H 1.087096 2.157287 3.404871 4.290690 2.486685 27 H 2.157409 3.400049 3.871863 4.959208 4.301102 28 H 3.394169 3.871653 3.398821 4.310877 4.958957 29 C 8.589064 8.266929 7.181226 7.201400 9.021044 30 H 8.835216 8.375965 7.289997 7.175369 9.025009 31 H 9.560099 9.303280 8.230296 8.278525 10.081357 32 H 7.938066 7.741471 6.777877 6.930088 8.522651 33 H 9.144031 8.739215 7.476393 7.404813 9.533078 34 H 7.378374 6.972344 5.672836 5.669520 7.814872 26 27 28 29 30 26 H 0.000000 27 H 2.487603 0.000000 28 H 4.289437 2.458456 0.000000 29 C 9.541502 8.406326 6.416848 0.000000 30 H 9.773633 8.894857 7.014576 1.099082 0.000000 31 H 10.499922 9.229530 7.218485 1.096302 1.761553 32 H 8.838234 7.651002 5.826213 1.093077 1.769302 33 H 10.186371 8.943462 6.630580 2.195969 2.754764 34 H 8.452253 7.237773 4.844835 3.495328 4.059505 31 32 33 34 31 H 0.000000 32 H 1.766001 0.000000 33 H 2.393441 3.065956 0.000000 34 H 4.150318 3.855165 2.273822 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0610371 0.3184523 0.2984651 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9809526719 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals 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-13362/153676/Gau-20537.chk" B after Tr= 0.001536 0.000170 -0.002974 Rot= 0.999999 -0.000357 -0.000450 -0.000862 Ang= -0.12 deg. B after Tr= -0.000910 -0.000262 0.001849 Rot= 1.000000 0.000277 0.000296 0.000586 Ang= 0.08 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) = -796.931711148 A.U. after 10 cycles NFock= 10 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 0.001160858 0.000631846 -0.000984400 2 6 -0.001777953 -0.001378559 0.001384648 3 6 0.000411537 0.002239745 0.000149153 4 1 0.000141505 -0.001595379 -0.000613189 5 6 -0.000002172 -0.000034058 -0.000020689 6 1 0.000004418 -0.000000607 0.000012061 7 1 0.000053608 -0.000007067 -0.000048837 8 1 0.000000414 0.000024519 -0.000011733 9 14 0.000082886 -0.000048902 0.000008733 10 6 -0.000037847 0.000009574 -0.000013829 11 1 -0.000018554 0.000001619 -0.000010771 12 1 -0.000008046 0.000004872 -0.000013854 13 1 -0.000026828 0.000003539 0.000001573 14 6 0.000018199 -0.000000140 -0.000001593 15 1 -0.000002607 0.000010476 -0.000003752 16 1 -0.000024891 0.000012917 -0.000008055 17 1 0.000003662 -0.000012086 0.000002197 18 6 -0.000036157 0.000080285 -0.000072628 19 6 0.000006825 -0.000008661 0.000027843 20 6 -0.000036431 0.000011062 0.000086642 21 6 0.000113996 -0.000024611 -0.000088251 22 6 -0.000069377 0.000007540 0.000011690 23 6 0.000112067 -0.000037226 -0.000038990 24 1 -0.000023215 0.000043035 0.000098738 25 1 -0.000017073 0.000018376 0.000012254 26 1 -0.000009341 -0.000000392 0.000001562 27 1 0.000003352 0.000001728 -0.000001847 28 1 -0.000048452 0.000023730 0.000086146 29 6 0.000020339 -0.000019168 0.000011625 30 1 0.000006973 -0.000000795 -0.000005166 31 1 0.000002335 0.000003081 0.000005086 32 1 -0.000009536 0.000010229 0.000011818 33 1 0.000002822 0.000006727 0.000018316 34 1 0.000002686 0.000022750 0.000007500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239745 RMS 0.000419573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292175 RMS 0.000159386 Search for a local minimum. Step number 11 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 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00074 0.00088 0.00108 0.00141 0.00265 Eigenvalues --- 0.00562 0.00963 0.01443 0.01925 0.02056 Eigenvalues --- 0.02070 0.02127 0.02145 0.02158 0.02170 Eigenvalues --- 0.02312 0.02488 0.02913 0.03105 0.03299 Eigenvalues --- 0.03857 0.04218 0.04703 0.04914 0.05245 Eigenvalues --- 0.05267 0.05389 0.05517 0.05642 0.06663 Eigenvalues --- 0.06923 0.07190 0.08797 0.09545 0.13038 Eigenvalues --- 0.13415 0.13895 0.14073 0.15047 0.15189 Eigenvalues --- 0.15911 0.15943 0.15988 0.16002 0.16004 Eigenvalues --- 0.16011 0.16036 0.16057 0.16168 0.16361 Eigenvalues --- 0.16472 0.16644 0.16996 0.17261 0.18545 Eigenvalues --- 0.19448 0.19736 0.19826 0.20071 0.20925 Eigenvalues --- 0.21989 0.22032 0.23259 0.28461 0.29014 Eigenvalues --- 0.31254 0.32651 0.33487 0.33774 0.33852 Eigenvalues --- 0.33920 0.34087 0.34089 0.34105 0.34111 Eigenvalues --- 0.34165 0.34241 0.34434 0.34570 0.34644 Eigenvalues --- 0.34893 0.34958 0.35089 0.35126 0.35129 Eigenvalues --- 0.35153 0.37773 0.41308 0.41412 0.44473 Eigenvalues --- 0.45301 0.45645 0.46325 0.56957 0.60919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-6.02542336D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99635 0.00365 Iteration 1 RMS(Cart)= 0.00254617 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 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 2.53451 -0.00002 0.00000 0.00004 0.00004 2.53454 R2 2.84918 -0.00001 0.00000 0.00020 0.00020 2.84939 R3 2.06158 -0.00001 0.00000 0.00001 0.00001 2.06159 R4 2.87651 -0.00002 0.00000 -0.00019 -0.00019 2.87633 R5 2.06220 0.00002 0.00000 -0.00010 -0.00010 2.06210 R6 2.08786 -0.00004 0.00000 -0.00002 -0.00002 2.08785 R7 2.92070 -0.00001 0.00000 -0.00003 -0.00003 2.92067 R8 3.63635 0.00012 0.00000 0.00021 0.00021 3.63657 R9 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06603 R10 2.07157 -0.00001 0.00000 0.00001 0.00001 2.07158 R11 2.07164 -0.00001 0.00000 0.00001 0.00001 2.07165 R12 3.57751 0.00006 0.00000 0.00011 0.00011 3.57762 R13 3.58439 0.00001 0.00000 0.00007 0.00007 3.58446 R14 3.58258 0.00007 0.00000 0.00025 0.00025 3.58284 R15 2.07185 0.00000 0.00000 -0.00006 -0.00006 2.07179 R16 2.07202 0.00001 0.00000 0.00004 0.00004 2.07206 R17 2.07101 0.00000 0.00000 0.00004 0.00004 2.07105 R18 2.07198 0.00001 0.00000 0.00000 0.00000 2.07197 R19 2.07217 -0.00001 0.00000 0.00002 0.00002 2.07218 R20 2.07131 -0.00001 0.00000 -0.00003 -0.00003 2.07128 R21 2.66203 -0.00004 0.00000 -0.00011 -0.00011 2.66192 R22 2.65808 0.00007 0.00000 0.00014 0.00014 2.65822 R23 2.63628 0.00002 0.00000 -0.00001 -0.00001 2.63627 R24 2.05787 -0.00008 0.00000 -0.00010 -0.00010 2.05777 R25 2.63928 -0.00008 0.00000 -0.00009 -0.00009 2.63919 R26 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R27 2.63618 0.00004 0.00000 0.00003 0.00003 2.63622 R28 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05431 R29 2.63986 -0.00001 0.00000 0.00001 0.00001 2.63988 R30 2.05471 0.00001 0.00000 0.00002 0.00002 2.05472 R31 2.05510 0.00004 0.00000 0.00000 0.00000 2.05510 R32 2.07696 -0.00001 0.00000 -0.00011 -0.00011 2.07685 R33 2.07171 0.00000 0.00000 -0.00007 -0.00007 2.07164 R34 2.06562 -0.00001 0.00000 0.00014 0.00014 2.06575 A1 2.25897 -0.00004 0.00000 -0.00001 -0.00001 2.25896 A2 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A3 1.99663 0.00004 0.00000 0.00002 0.00002 1.99665 A4 2.27223 0.00000 0.00000 -0.00040 -0.00041 2.27182 A5 1.99766 0.00003 0.00000 0.00032 0.00032 1.99799 A6 2.01302 -0.00002 0.00000 0.00011 0.00011 2.01313 A7 1.89352 0.00000 0.00000 -0.00075 -0.00075 1.89277 A8 2.01225 -0.00012 0.00000 0.00005 0.00005 2.01230 A9 1.93290 0.00005 0.00001 0.00006 0.00007 1.93298 A10 1.89255 -0.00046 0.00000 -0.00049 -0.00049 1.89206 A11 1.80477 0.00051 -0.00001 0.00082 0.00081 1.80558 A12 1.91569 0.00008 -0.00001 0.00036 0.00035 1.91604 A13 1.97265 0.00001 0.00000 -0.00009 -0.00009 1.97255 A14 1.93438 -0.00001 0.00000 0.00004 0.00005 1.93442 A15 1.93132 -0.00003 0.00000 0.00005 0.00005 1.93137 A16 1.86820 -0.00002 0.00000 -0.00016 -0.00016 1.86804 A17 1.87264 0.00001 0.00000 0.00014 0.00014 1.87278 A18 1.88070 0.00004 0.00000 0.00003 0.00003 1.88073 A19 1.92589 -0.00006 0.00000 -0.00048 -0.00048 1.92541 A20 1.92252 -0.00001 0.00001 -0.00018 -0.00017 1.92235 A21 1.89046 0.00009 -0.00001 0.00105 0.00105 1.89151 A22 1.91120 -0.00001 0.00000 0.00028 0.00028 1.91148 A23 1.92253 0.00002 0.00000 -0.00010 -0.00010 1.92243 A24 1.89085 -0.00003 0.00000 -0.00058 -0.00058 1.89027 A25 1.94651 0.00001 0.00000 0.00055 0.00054 1.94706 A26 1.92577 -0.00002 0.00000 -0.00005 -0.00005 1.92572 A27 1.95793 0.00004 0.00001 -0.00033 -0.00033 1.95761 A28 1.87745 -0.00001 0.00000 -0.00005 -0.00005 1.87740 A29 1.88075 -0.00002 0.00000 0.00010 0.00010 1.88084 A30 1.87188 -0.00001 0.00000 -0.00022 -0.00023 1.87166 A31 1.92534 0.00001 0.00000 -0.00010 -0.00010 1.92524 A32 1.95083 0.00003 0.00001 -0.00016 -0.00015 1.95067 A33 1.95695 -0.00002 0.00000 0.00020 0.00020 1.95715 A34 1.87488 -0.00001 0.00000 -0.00008 -0.00008 1.87479 A35 1.87648 0.00000 0.00000 0.00010 0.00010 1.87659 A36 1.87568 -0.00001 0.00000 0.00004 0.00004 1.87572 A37 2.10147 0.00001 0.00000 0.00028 0.00027 2.10174 A38 2.13521 0.00009 0.00000 -0.00001 -0.00001 2.13520 A39 2.04650 -0.00010 0.00000 -0.00026 -0.00026 2.04624 A40 2.12236 0.00007 0.00000 0.00022 0.00022 2.12258 A41 2.09214 -0.00006 0.00000 -0.00016 -0.00016 2.09198 A42 2.06868 -0.00001 0.00000 -0.00006 -0.00006 2.06862 A43 2.09361 0.00002 0.00000 0.00002 0.00002 2.09363 A44 2.09402 -0.00001 0.00000 -0.00002 -0.00002 2.09400 A45 2.09555 -0.00001 0.00000 0.00000 0.00000 2.09555 A46 2.08791 -0.00004 0.00000 -0.00013 -0.00012 2.08779 A47 2.09724 0.00003 0.00000 0.00007 0.00007 2.09731 A48 2.09804 0.00001 0.00000 0.00005 0.00005 2.09809 A49 2.09492 0.00001 0.00000 0.00006 0.00006 2.09498 A50 2.09551 0.00001 0.00000 0.00002 0.00002 2.09553 A51 2.09275 -0.00002 0.00000 -0.00008 -0.00008 2.09267 A52 2.12107 0.00004 0.00000 0.00009 0.00009 2.12115 A53 2.09046 0.00005 0.00000 0.00024 0.00024 2.09070 A54 2.07166 -0.00009 0.00000 -0.00033 -0.00033 2.07133 A55 1.95568 0.00001 0.00000 0.00019 0.00019 1.95587 A56 1.92088 0.00000 0.00000 0.00013 0.00013 1.92102 A57 1.96477 -0.00002 0.00000 -0.00027 -0.00027 1.96450 A58 1.86258 0.00000 0.00000 0.00029 0.00029 1.86286 A59 1.87846 0.00000 0.00000 -0.00025 -0.00025 1.87821 A60 1.87683 0.00001 0.00000 -0.00008 -0.00008 1.87675 D1 -0.09350 0.00032 0.00001 0.00096 0.00097 -0.09253 D2 3.07482 -0.00032 0.00000 -0.00031 -0.00031 3.07451 D3 3.08743 0.00032 0.00000 0.00081 0.00081 3.08824 D4 -0.02744 -0.00032 0.00000 -0.00047 -0.00047 -0.02790 D5 1.63813 0.00000 -0.00004 -0.00605 -0.00609 1.63204 D6 -2.57553 0.00001 -0.00004 -0.00548 -0.00552 -2.58105 D7 -0.48215 0.00001 -0.00004 -0.00567 -0.00571 -0.48785 D8 -1.54224 0.00000 -0.00004 -0.00590 -0.00594 -1.54818 D9 0.52728 0.00000 -0.00003 -0.00533 -0.00537 0.52192 D10 2.62067 0.00000 -0.00003 -0.00552 -0.00555 2.61511 D11 1.48353 -0.00129 0.00000 0.00000 0.00000 1.48353 D12 -0.64213 -0.00061 0.00000 0.00117 0.00117 -0.64096 D13 -2.83029 -0.00066 0.00000 0.00059 0.00059 -2.82970 D14 -1.68498 -0.00065 0.00000 0.00129 0.00129 -1.68369 D15 2.47254 0.00003 0.00000 0.00246 0.00247 2.47501 D16 0.28438 -0.00002 0.00000 0.00188 0.00188 0.28627 D17 1.17399 -0.00016 0.00002 -0.00143 -0.00141 1.17258 D18 -3.01205 -0.00019 0.00002 -0.00168 -0.00166 -3.01371 D19 -0.92668 -0.00016 0.00002 -0.00158 -0.00156 -0.92824 D20 -0.95219 0.00027 0.00002 -0.00011 -0.00010 -0.95229 D21 1.14495 0.00024 0.00002 -0.00036 -0.00034 1.14461 D22 -3.05287 0.00027 0.00002 -0.00026 -0.00024 -3.05311 D23 -2.91217 -0.00012 0.00003 -0.00100 -0.00097 -2.91314 D24 -0.81503 -0.00015 0.00003 -0.00125 -0.00122 -0.81624 D25 1.27034 -0.00012 0.00003 -0.00115 -0.00112 1.26922 D26 1.18928 -0.00018 0.00004 -0.00055 -0.00051 1.18877 D27 -0.92297 -0.00012 0.00004 -0.00047 -0.00044 -0.92341 D28 -2.98816 -0.00013 0.00004 -0.00030 -0.00026 -2.98842 D29 -3.06870 0.00012 0.00005 -0.00095 -0.00091 -3.06961 D30 1.10223 0.00017 0.00004 -0.00088 -0.00084 1.10140 D31 -0.96295 0.00017 0.00005 -0.00071 -0.00066 -0.96361 D32 -1.05225 -0.00012 0.00004 -0.00094 -0.00090 -1.05315 D33 3.11869 -0.00006 0.00003 -0.00086 -0.00083 3.11786 D34 1.05350 -0.00007 0.00004 -0.00069 -0.00066 1.05285 D35 -3.13517 0.00006 -0.00006 -0.00214 -0.00220 -3.13737 D36 -1.04966 0.00005 -0.00006 -0.00189 -0.00194 -1.05160 D37 1.03631 0.00004 -0.00006 -0.00242 -0.00248 1.03383 D38 -1.01618 0.00000 -0.00005 -0.00249 -0.00254 -1.01872 D39 1.06933 -0.00001 -0.00005 -0.00223 -0.00228 1.06705 D40 -3.12789 -0.00001 -0.00005 -0.00277 -0.00282 -3.13070 D41 1.06157 -0.00003 -0.00005 -0.00308 -0.00313 1.05844 D42 -3.13610 -0.00004 -0.00005 -0.00283 -0.00288 -3.13898 D43 -1.05013 -0.00005 -0.00005 -0.00336 -0.00341 -1.05355 D44 -3.08149 -0.00006 0.00001 0.00087 0.00089 -3.08061 D45 -0.99669 -0.00005 0.00002 0.00060 0.00061 -0.99607 D46 1.11085 -0.00005 0.00002 0.00068 0.00069 1.11154 D47 1.08067 0.00002 0.00001 0.00140 0.00141 1.08208 D48 -3.11771 0.00003 0.00001 0.00112 0.00114 -3.11657 D49 -1.01017 0.00003 0.00001 0.00120 0.00122 -1.00896 D50 -1.01655 0.00002 0.00001 0.00170 0.00171 -1.01484 D51 1.06826 0.00004 0.00001 0.00143 0.00144 1.06970 D52 -3.10739 0.00003 0.00001 0.00151 0.00152 -3.10587 D53 1.18364 0.00002 0.00031 0.00160 0.00191 1.18555 D54 -1.95351 0.00001 0.00034 0.00087 0.00120 -1.95231 D55 -2.99171 0.00002 0.00031 0.00161 0.00192 -2.98979 D56 0.15433 0.00001 0.00034 0.00088 0.00121 0.15554 D57 -0.90157 0.00000 0.00031 0.00154 0.00185 -0.89972 D58 2.24446 -0.00001 0.00033 0.00081 0.00114 2.24560 D59 -3.13734 0.00003 0.00002 -0.00001 0.00002 -3.13732 D60 0.00723 0.00003 0.00003 -0.00016 -0.00013 0.00710 D61 0.00003 0.00003 0.00000 0.00069 0.00069 0.00072 D62 -3.13859 0.00004 0.00001 0.00054 0.00054 -3.13804 D63 3.13775 -0.00002 -0.00002 0.00019 0.00016 3.13791 D64 -0.00507 -0.00005 -0.00003 -0.00053 -0.00056 -0.00563 D65 0.00047 -0.00003 0.00000 -0.00053 -0.00053 -0.00006 D66 3.14083 -0.00005 0.00000 -0.00125 -0.00125 3.13958 D67 -0.00086 0.00000 0.00000 -0.00012 -0.00012 -0.00098 D68 -3.14046 -0.00001 0.00000 -0.00028 -0.00027 -3.14073 D69 3.13780 -0.00001 -0.00001 0.00004 0.00003 3.13783 D70 -0.00180 -0.00002 0.00000 -0.00012 -0.00013 -0.00192 D71 0.00119 -0.00003 0.00000 -0.00065 -0.00064 0.00054 D72 -3.14028 0.00000 0.00000 0.00012 0.00012 -3.14016 D73 3.14078 -0.00003 0.00000 -0.00049 -0.00049 3.14029 D74 -0.00069 0.00001 0.00000 0.00028 0.00028 -0.00041 D75 -0.00070 0.00004 0.00000 0.00081 0.00080 0.00011 D76 3.14158 0.00004 0.00000 0.00087 0.00087 -3.14074 D77 3.14077 0.00000 0.00000 0.00004 0.00004 3.14081 D78 -0.00014 0.00001 0.00000 0.00010 0.00010 -0.00004 D79 -0.00014 -0.00001 0.00000 -0.00021 -0.00021 -0.00035 D80 -3.14051 0.00002 0.00000 0.00050 0.00050 -3.14001 D81 3.14077 -0.00001 0.00000 -0.00027 -0.00027 3.14050 D82 0.00040 0.00002 0.00000 0.00044 0.00044 0.00084 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013935 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-7.268327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067079 0.018571 -0.165691 2 6 0 0.453580 0.820916 0.837173 3 6 0 1.479599 0.591959 1.937905 4 1 0 2.477539 0.860177 1.546945 5 6 0 1.543650 -0.849598 2.491563 6 1 0 1.914779 -1.572414 1.760060 7 1 0 2.207855 -0.903806 3.361976 8 1 0 0.549707 -1.186936 2.807922 9 14 0 1.216729 1.833981 3.384125 10 6 0 -0.405850 1.460087 4.285027 11 1 0 -0.578152 2.159495 5.111532 12 1 0 -1.253640 1.547658 3.595198 13 1 0 -0.425660 0.444583 4.696694 14 6 0 1.178429 3.610538 2.720590 15 1 0 1.091071 4.324144 3.548430 16 1 0 2.093072 3.858296 2.168800 17 1 0 0.331064 3.781554 2.046721 18 6 0 2.679162 1.676557 4.580432 19 6 0 3.969054 2.084137 4.187627 20 6 0 5.063529 1.974839 5.045740 21 6 0 4.893666 1.451802 6.329512 22 6 0 3.626797 1.040879 6.744580 23 6 0 2.536613 1.153271 5.878341 24 1 0 1.558684 0.827638 6.225192 25 1 0 3.486195 0.633364 7.742784 26 1 0 5.743909 1.366323 7.001488 27 1 0 6.047498 2.298451 4.715172 28 1 0 4.127357 2.498542 3.193158 29 6 0 0.608768 -1.326509 -0.579075 30 1 0 0.053357 -2.154863 -0.117340 31 1 0 0.517398 -1.451406 -1.664363 32 1 0 1.663679 -1.451091 -0.320965 33 1 0 -0.733477 0.397175 -0.802816 34 1 0 -0.068454 1.778332 0.877024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341222 0.000000 3 C 2.597904 1.522087 0.000000 4 H 3.074368 2.145164 1.104842 0.000000 5 C 3.161483 2.591501 1.545550 2.165129 0.000000 6 H 3.107047 2.952093 2.214841 2.505916 1.093295 7 H 4.228255 3.525164 2.189897 2.545330 1.096234 8 H 3.244773 2.815060 2.187715 3.081765 1.096268 9 Si 4.149530 2.845287 1.924388 2.431700 2.846953 10 C 4.702183 3.610382 3.133296 4.021308 3.514500 11 H 5.731401 4.596347 4.094314 4.871525 4.518951 12 H 4.269273 3.324072 3.336251 4.311573 3.845735 13 H 4.905819 3.976253 3.355986 4.303743 3.227335 14 C 4.740036 3.443059 3.132908 3.260308 4.480921 15 H 5.777648 4.475480 4.083375 4.234064 5.299944 16 H 4.929299 3.699573 3.331459 3.085974 4.750822 17 H 4.373156 3.200530 3.391827 3.659450 4.807891 18 C 5.665473 4.438167 3.098105 3.147884 3.469038 19 C 6.200269 5.017950 3.672224 3.270457 4.167255 20 C 7.480008 6.347851 4.941210 4.491256 5.185636 21 C 8.218136 7.090710 5.628623 5.390792 5.590072 22 C 7.840188 6.709333 5.283569 5.326242 5.099172 23 C 6.626950 5.464692 4.118177 4.341703 4.058045 24 H 6.612326 5.500186 4.294487 4.767740 4.093083 25 H 8.637841 7.544495 6.142049 6.281501 5.792062 26 H 9.241822 8.141488 6.665122 6.377883 6.549191 27 H 8.048980 6.965192 5.611686 4.985067 5.927841 28 H 5.823914 4.675653 3.495903 2.848886 4.286936 29 C 1.507830 2.577067 3.282385 3.576851 3.245036 30 H 2.174015 3.150641 3.715271 4.211529 3.275831 31 H 2.147006 3.380119 4.251765 4.415662 4.322856 32 H 2.175579 2.822701 3.051301 3.081139 2.878630 33 H 1.090945 2.068387 3.528059 4.005793 4.194363 34 H 2.049972 1.091216 2.220229 2.788169 3.480177 6 7 8 9 10 6 H 0.000000 7 H 1.760417 0.000000 8 H 1.763527 1.771044 0.000000 9 Si 3.837758 2.911752 3.146882 0.000000 10 C 4.577864 3.643003 3.178311 1.893194 0.000000 11 H 5.601268 4.495174 4.216312 2.512268 1.096344 12 H 4.810556 4.248060 3.368956 2.495847 1.096485 13 H 4.262598 3.245770 2.679674 2.520061 1.095952 14 C 5.322388 4.674440 4.839285 1.896813 3.095455 15 H 6.216603 5.349152 5.586899 2.498739 3.314539 16 H 5.448987 4.910647 5.314586 2.518500 4.058871 17 H 5.590643 5.215826 5.031215 2.523111 3.307909 18 C 4.369736 2.892237 3.984466 1.895955 3.106674 19 C 4.845976 3.565293 4.929040 2.878105 4.420261 20 C 5.770037 4.390504 5.948046 4.192694 5.545968 21 C 6.236950 4.644215 6.183407 4.726652 5.680216 22 C 5.882664 4.151770 5.470733 4.210712 4.742086 23 C 4.977577 3.266763 4.341871 2.902857 3.360189 24 H 5.081776 3.408419 4.093199 3.033368 2.832601 25 H 6.567175 4.815446 6.024062 5.058643 5.271392 26 H 7.125375 5.559064 7.147367 5.813724 6.723651 27 H 6.387147 5.179617 6.783158 5.032271 6.521777 28 H 4.849943 3.910109 5.150800 2.991633 4.777084 29 C 2.690295 4.274066 3.390386 5.105415 5.696846 30 H 2.707171 4.279329 3.120962 5.433652 5.714856 31 H 3.700539 5.331191 4.480214 6.063832 6.687632 32 H 2.099628 3.762939 3.331763 4.971836 5.828642 33 H 4.178621 5.262080 4.146493 4.837167 5.208001 34 H 3.992551 4.307022 3.592117 2.817862 3.439418 11 12 13 14 15 11 H 0.000000 12 H 1.769151 0.000000 13 H 1.770951 1.765111 0.000000 14 C 3.302681 3.306868 4.062186 0.000000 15 H 3.148856 3.634382 4.320877 1.096442 0.000000 16 H 4.322156 4.309773 4.938390 1.096553 1.767597 17 H 3.584803 3.146324 4.327859 1.096073 1.768374 18 C 3.335474 4.056382 3.342335 3.074328 3.255269 19 C 4.640728 5.283494 4.718135 3.502810 3.702565 20 C 5.645086 6.495628 5.709179 4.814128 4.851968 21 C 5.650230 6.728672 5.654717 5.611367 5.517653 22 C 4.647552 5.830445 4.579499 5.365644 5.236898 23 C 3.361881 4.442330 3.267046 4.225424 4.191957 24 H 2.753208 3.917201 2.533902 4.491253 4.428236 25 H 5.076562 6.364310 4.961544 6.277880 6.078740 26 H 6.646014 7.784689 6.650208 6.648773 6.505475 27 H 6.638949 7.424597 6.733420 5.422891 5.480044 28 H 5.092830 5.479137 5.216257 3.186852 3.560628 29 C 6.778201 5.399440 5.660436 5.965461 7.014185 30 H 6.808347 5.403688 5.491949 6.523763 7.516134 31 H 7.755745 6.308244 6.704265 6.729640 7.801237 32 H 6.897402 5.730582 5.756372 5.925083 6.975202 33 H 6.173282 4.575665 5.508322 5.137653 6.138681 34 H 4.282071 2.974281 4.061571 2.882782 3.868084 16 17 18 19 20 16 H 0.000000 17 H 1.767899 0.000000 18 C 3.304460 4.045277 0.000000 19 C 3.277592 4.549689 1.408630 0.000000 20 C 4.543986 5.886813 2.447589 1.395056 0.000000 21 C 5.562919 6.677378 2.830870 2.417112 1.396600 22 C 5.588194 6.359484 2.446555 2.782721 2.412994 23 C 4.612438 5.143309 1.406668 2.403521 2.784512 24 H 5.091638 5.262346 2.163647 3.397108 3.871836 25 H 6.588648 7.232641 3.426372 3.870018 3.400233 26 H 6.549306 7.725409 3.917962 3.403408 2.158276 27 H 4.955260 6.480574 3.427913 2.155032 1.087287 28 H 2.652650 4.168007 2.167362 1.088926 2.140734 29 C 6.052782 5.750150 6.318659 6.756143 7.898249 30 H 6.748701 6.324660 6.606338 7.199621 8.295401 31 H 6.735638 6.418001 7.311282 7.658967 8.799543 32 H 5.879872 5.895962 5.902295 6.175758 7.217860 33 H 5.366492 4.550509 6.500945 7.061456 8.384505 34 H 3.266057 2.353870 4.612482 5.230208 6.614685 21 22 23 24 25 21 C 0.000000 22 C 1.395026 0.000000 23 C 2.418342 1.396962 0.000000 24 H 3.394490 2.142971 1.087514 0.000000 25 H 2.155958 1.087313 2.155959 2.460920 0.000000 26 H 1.087093 2.157332 3.404937 4.290562 2.486769 27 H 2.157368 3.399967 3.871784 4.959122 4.301072 28 H 3.394055 3.871426 3.398592 4.310827 4.958737 29 C 8.591154 8.267342 7.180816 7.200051 9.020755 30 H 8.831678 8.370675 7.284128 7.168615 9.018877 31 H 9.564642 9.305383 8.231279 8.277885 10.082382 32 H 7.942824 7.745042 6.780569 6.932229 8.525877 33 H 9.145878 8.740110 7.476833 7.404877 9.533557 34 H 7.379626 6.973301 5.673645 5.670476 7.815699 26 27 28 29 30 26 H 0.000000 27 H 2.487623 0.000000 28 H 4.289351 2.458354 0.000000 29 C 9.543895 8.411252 6.421933 0.000000 30 H 9.770304 8.894656 7.015060 1.099023 0.000000 31 H 10.504902 9.238068 7.226991 1.096265 1.761665 32 H 8.843326 7.657650 5.832527 1.093150 1.769151 33 H 10.188373 8.946768 6.634098 2.196080 2.757151 34 H 8.453542 7.239252 4.846443 3.495553 4.058771 31 32 33 34 31 H 0.000000 32 H 1.765977 0.000000 33 H 2.392531 3.065065 0.000000 34 H 4.151274 3.855468 2.274140 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0616773 0.3182866 0.2983853 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9333511925 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000413 -0.000064 -0.000033 Rot= 1.000000 0.000008 0.000026 -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) = -796.931712033 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 0.001103736 0.000642712 -0.000997422 2 6 -0.001748658 -0.001434713 0.001328620 3 6 0.000495030 0.002202409 0.000160620 4 1 0.000165620 -0.001531559 -0.000555296 5 6 -0.000007448 -0.000035074 0.000004609 6 1 -0.000011854 0.000001880 0.000020991 7 1 0.000039940 0.000014049 -0.000036109 8 1 0.000004544 0.000009921 -0.000014476 9 14 0.000090260 -0.000014990 0.000018579 10 6 -0.000051240 -0.000030303 -0.000053806 11 1 0.000000192 0.000015996 -0.000001708 12 1 0.000006295 0.000009171 -0.000014699 13 1 -0.000021414 0.000018763 0.000023070 14 6 0.000028016 -0.000009331 0.000007503 15 1 -0.000014221 0.000013765 -0.000007094 16 1 -0.000031469 0.000014892 -0.000011719 17 1 -0.000002831 -0.000012779 -0.000003454 18 6 -0.000071943 0.000039043 0.000000117 19 6 0.000021600 -0.000025959 -0.000038852 20 6 -0.000017478 -0.000007154 0.000068222 21 6 0.000076090 0.000015973 -0.000053346 22 6 -0.000064118 -0.000006357 0.000003512 23 6 0.000101450 -0.000011053 -0.000024922 24 1 -0.000034397 0.000016430 0.000055462 25 1 -0.000012521 0.000010387 0.000003835 26 1 -0.000007235 -0.000008297 -0.000000448 27 1 -0.000000055 0.000005692 -0.000004471 28 1 -0.000033941 0.000034356 0.000051685 29 6 0.000072321 0.000016508 0.000031211 30 1 -0.000016346 -0.000017919 -0.000006608 31 1 -0.000008963 0.000003142 0.000005486 32 1 -0.000025977 0.000012115 -0.000000706 33 1 0.000007315 0.000011728 0.000027840 34 1 -0.000030300 0.000036556 0.000013775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202409 RMS 0.000412973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253989 RMS 0.000153299 Search for a local minimum. Step number 12 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 4 5 6 7 8 9 10 11 12 DE= -8.85D-07 DEPred=-7.27D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.81D-02 DXMaxT set to 7.36D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00051 0.00088 0.00105 0.00135 0.00261 Eigenvalues --- 0.00633 0.00968 0.01421 0.01905 0.02045 Eigenvalues --- 0.02076 0.02128 0.02145 0.02157 0.02201 Eigenvalues --- 0.02299 0.02487 0.02934 0.03105 0.03291 Eigenvalues --- 0.03873 0.04401 0.04727 0.04937 0.05225 Eigenvalues --- 0.05274 0.05357 0.05465 0.05686 0.06315 Eigenvalues --- 0.06911 0.07174 0.08654 0.09419 0.12997 Eigenvalues --- 0.13413 0.13839 0.14098 0.14990 0.15290 Eigenvalues --- 0.15819 0.15947 0.15980 0.15998 0.16004 Eigenvalues --- 0.16021 0.16024 0.16049 0.16161 0.16397 Eigenvalues --- 0.16503 0.16893 0.16980 0.17260 0.18631 Eigenvalues --- 0.19476 0.19660 0.19794 0.20086 0.21216 Eigenvalues --- 0.21977 0.22045 0.23071 0.27465 0.28523 Eigenvalues --- 0.30788 0.32626 0.33621 0.33771 0.33842 Eigenvalues --- 0.33936 0.34081 0.34088 0.34100 0.34121 Eigenvalues --- 0.34162 0.34241 0.34485 0.34569 0.34641 Eigenvalues --- 0.34887 0.34941 0.35099 0.35128 0.35131 Eigenvalues --- 0.35153 0.36559 0.41382 0.41403 0.44478 Eigenvalues --- 0.45517 0.45584 0.46341 0.60417 0.60925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 12 11 10 RFO step: Lambda=-3.58536064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26790 -0.31575 0.04786 Iteration 1 RMS(Cart)= 0.00390415 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53454 -0.00003 0.00001 -0.00002 -0.00001 2.53453 R2 2.84939 -0.00003 0.00007 0.00004 0.00011 2.84949 R3 2.06159 -0.00002 0.00000 -0.00001 -0.00001 2.06158 R4 2.87633 0.00005 -0.00006 0.00004 -0.00002 2.87631 R5 2.06210 0.00005 -0.00003 0.00003 0.00000 2.06210 R6 2.08785 -0.00003 0.00000 0.00000 0.00000 2.08785 R7 2.92067 0.00000 0.00000 -0.00002 -0.00002 2.92064 R8 3.63657 0.00005 0.00006 -0.00005 0.00000 3.63657 R9 2.06603 -0.00002 0.00000 0.00001 0.00000 2.06603 R10 2.07158 -0.00001 0.00001 -0.00003 -0.00002 2.07156 R11 2.07165 -0.00001 0.00000 -0.00001 0.00000 2.07164 R12 3.57762 0.00003 0.00003 0.00006 0.00008 3.57770 R13 3.58446 0.00001 0.00000 0.00001 0.00001 3.58446 R14 3.58284 0.00001 0.00006 -0.00005 0.00001 3.58284 R15 2.07179 0.00001 -0.00002 0.00000 -0.00001 2.07177 R16 2.07206 0.00000 0.00001 0.00001 0.00002 2.07208 R17 2.07105 -0.00001 0.00001 0.00000 0.00001 2.07106 R18 2.07197 0.00001 0.00000 0.00000 -0.00001 2.07197 R19 2.07218 -0.00002 0.00000 0.00000 0.00000 2.07218 R20 2.07128 0.00000 -0.00001 0.00001 -0.00001 2.07127 R21 2.66192 0.00000 -0.00003 -0.00001 -0.00004 2.66188 R22 2.65822 0.00002 0.00004 0.00004 0.00008 2.65830 R23 2.63627 0.00002 0.00000 0.00003 0.00002 2.63630 R24 2.05777 -0.00004 -0.00002 -0.00001 -0.00004 2.05773 R25 2.63919 -0.00005 -0.00002 -0.00003 -0.00005 2.63914 R26 2.05467 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63622 0.00004 0.00001 0.00003 0.00004 2.63626 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63988 -0.00003 0.00000 -0.00003 -0.00003 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05510 0.00004 0.00000 0.00003 0.00003 2.05513 R32 2.07685 0.00002 -0.00003 0.00002 -0.00001 2.07684 R33 2.07164 0.00000 -0.00002 -0.00003 -0.00005 2.07159 R34 2.06575 -0.00003 0.00004 0.00007 0.00011 2.06587 A1 2.25896 -0.00002 -0.00003 -0.00005 -0.00008 2.25887 A2 2.02699 -0.00002 0.00001 0.00001 0.00002 2.02701 A3 1.99665 0.00004 0.00002 0.00005 0.00008 1.99672 A4 2.27182 0.00012 -0.00014 0.00003 -0.00011 2.27170 A5 1.99799 -0.00004 0.00011 -0.00003 0.00007 1.99806 A6 2.01313 -0.00007 0.00004 0.00001 0.00005 2.01318 A7 1.89277 0.00002 -0.00014 -0.00014 -0.00029 1.89249 A8 2.01230 -0.00009 0.00000 0.00000 0.00000 2.01230 A9 1.93298 0.00004 0.00016 -0.00013 0.00003 1.93301 A10 1.89206 -0.00044 -0.00015 0.00015 0.00000 1.89206 A11 1.80558 0.00048 0.00012 -0.00022 -0.00010 1.80548 A12 1.91604 0.00005 0.00002 0.00031 0.00034 1.91638 A13 1.97255 0.00002 -0.00004 -0.00017 -0.00021 1.97234 A14 1.93442 -0.00003 0.00003 0.00000 0.00003 1.93445 A15 1.93137 -0.00001 0.00001 0.00011 0.00012 1.93150 A16 1.86804 -0.00001 -0.00005 0.00005 0.00000 1.86804 A17 1.87278 0.00000 0.00004 -0.00002 0.00002 1.87281 A18 1.88073 0.00004 0.00000 0.00003 0.00003 1.88076 A19 1.92541 -0.00002 -0.00011 -0.00015 -0.00026 1.92516 A20 1.92235 0.00000 0.00003 -0.00009 -0.00006 1.92229 A21 1.89151 0.00003 0.00021 0.00015 0.00035 1.89186 A22 1.91148 -0.00003 0.00007 -0.00005 0.00002 1.91150 A23 1.92243 0.00002 0.00000 0.00001 0.00001 1.92244 A24 1.89027 0.00001 -0.00019 0.00013 -0.00006 1.89021 A25 1.94706 -0.00002 0.00009 0.00000 0.00009 1.94714 A26 1.92572 -0.00003 -0.00001 0.00000 -0.00001 1.92571 A27 1.95761 0.00006 -0.00002 0.00001 -0.00001 1.95760 A28 1.87740 0.00001 0.00002 -0.00001 0.00002 1.87741 A29 1.88084 -0.00002 0.00002 0.00001 0.00003 1.88088 A30 1.87166 0.00000 -0.00010 -0.00002 -0.00013 1.87153 A31 1.92524 0.00002 -0.00003 0.00007 0.00004 1.92528 A32 1.95067 0.00004 0.00004 0.00004 0.00008 1.95076 A33 1.95715 -0.00003 0.00000 -0.00009 -0.00009 1.95706 A34 1.87479 -0.00001 -0.00001 0.00000 -0.00001 1.87479 A35 1.87659 0.00000 0.00002 0.00002 0.00004 1.87663 A36 1.87572 -0.00001 -0.00003 -0.00004 -0.00007 1.87565 A37 2.10174 -0.00002 0.00002 0.00013 0.00015 2.10189 A38 2.13520 0.00006 0.00003 -0.00008 -0.00005 2.13515 A39 2.04624 -0.00004 -0.00006 -0.00005 -0.00010 2.04613 A40 2.12258 0.00002 0.00005 0.00002 0.00007 2.12265 A41 2.09198 -0.00003 -0.00004 0.00000 -0.00004 2.09193 A42 2.06862 0.00001 -0.00001 -0.00002 -0.00003 2.06859 A43 2.09363 0.00001 0.00000 0.00002 0.00002 2.09365 A44 2.09400 -0.00001 0.00000 -0.00005 -0.00005 2.09395 A45 2.09555 0.00000 0.00000 0.00003 0.00003 2.09558 A46 2.08779 -0.00002 -0.00002 -0.00003 -0.00006 2.08773 A47 2.09731 0.00002 0.00001 0.00004 0.00005 2.09737 A48 2.09809 0.00000 0.00001 -0.00001 0.00000 2.09809 A49 2.09498 0.00001 0.00001 0.00001 0.00002 2.09501 A50 2.09553 0.00001 0.00000 0.00002 0.00002 2.09555 A51 2.09267 -0.00001 -0.00001 -0.00003 -0.00004 2.09263 A52 2.12115 0.00002 0.00002 0.00003 0.00004 2.12120 A53 2.09070 0.00002 0.00005 0.00004 0.00010 2.09080 A54 2.07133 -0.00004 -0.00007 -0.00007 -0.00014 2.07119 A55 1.95587 0.00001 0.00005 -0.00003 0.00002 1.95589 A56 1.92102 -0.00002 0.00005 0.00009 0.00014 1.92116 A57 1.96450 -0.00001 -0.00008 0.00002 -0.00007 1.96444 A58 1.86286 0.00000 0.00009 0.00005 0.00014 1.86300 A59 1.87821 0.00001 -0.00008 -0.00010 -0.00018 1.87802 A60 1.87675 0.00001 -0.00002 -0.00002 -0.00005 1.87670 D1 -0.09253 0.00030 0.00037 0.00069 0.00106 -0.09147 D2 3.07451 -0.00032 -0.00004 0.00062 0.00058 3.07509 D3 3.08824 0.00031 0.00027 0.00040 0.00068 3.08892 D4 -0.02790 -0.00032 -0.00013 0.00033 0.00020 -0.02771 D5 1.63204 0.00001 -0.00215 -0.00262 -0.00476 1.62727 D6 -2.58105 0.00000 -0.00197 -0.00252 -0.00448 -2.58554 D7 -0.48785 0.00000 -0.00201 -0.00247 -0.00449 -0.49234 D8 -1.54818 0.00001 -0.00205 -0.00233 -0.00438 -1.55257 D9 0.52192 0.00000 -0.00187 -0.00223 -0.00410 0.51781 D10 2.61511 0.00000 -0.00192 -0.00219 -0.00411 2.61100 D11 1.48353 -0.00125 0.00000 0.00000 0.00000 1.48353 D12 -0.64096 -0.00064 0.00030 -0.00009 0.00022 -0.64074 D13 -2.82970 -0.00065 0.00014 -0.00041 -0.00026 -2.82997 D14 -1.68369 -0.00063 0.00041 0.00008 0.00048 -1.68321 D15 2.47501 -0.00001 0.00071 -0.00001 0.00070 2.47571 D16 0.28627 -0.00003 0.00055 -0.00033 0.00022 0.28649 D17 1.17258 -0.00013 -0.00012 0.00002 -0.00009 1.17249 D18 -3.01371 -0.00015 -0.00018 -0.00003 -0.00021 -3.01392 D19 -0.92824 -0.00013 -0.00016 0.00009 -0.00007 -0.92831 D20 -0.95229 0.00024 0.00018 0.00009 0.00028 -0.95201 D21 1.14461 0.00022 0.00012 0.00004 0.00016 1.14477 D22 -3.05311 0.00024 0.00015 0.00015 0.00030 -3.05281 D23 -2.91314 -0.00012 0.00011 0.00011 0.00023 -2.91291 D24 -0.81624 -0.00014 0.00005 0.00006 0.00011 -0.81613 D25 1.26922 -0.00012 0.00007 0.00018 0.00025 1.26947 D26 1.18877 -0.00017 0.00039 -0.00139 -0.00100 1.18778 D27 -0.92341 -0.00011 0.00036 -0.00118 -0.00081 -0.92422 D28 -2.98842 -0.00014 0.00045 -0.00137 -0.00092 -2.98934 D29 -3.06961 0.00012 0.00036 -0.00173 -0.00137 -3.07098 D30 1.10140 0.00019 0.00033 -0.00151 -0.00119 1.10021 D31 -0.96361 0.00016 0.00042 -0.00171 -0.00129 -0.96490 D32 -1.05315 -0.00011 0.00026 -0.00153 -0.00128 -1.05442 D33 3.11786 -0.00005 0.00023 -0.00132 -0.00109 3.11676 D34 1.05285 -0.00008 0.00032 -0.00151 -0.00119 1.05165 D35 -3.13737 0.00004 -0.00133 0.00096 -0.00037 -3.13775 D36 -1.05160 0.00002 -0.00126 0.00095 -0.00030 -1.05190 D37 1.03383 0.00004 -0.00141 0.00093 -0.00047 1.03335 D38 -1.01872 0.00000 -0.00132 0.00072 -0.00060 -1.01932 D39 1.06705 -0.00002 -0.00125 0.00072 -0.00053 1.06652 D40 -3.13070 -0.00001 -0.00140 0.00070 -0.00070 -3.13141 D41 1.05844 0.00000 -0.00152 0.00086 -0.00066 1.05778 D42 -3.13898 -0.00002 -0.00144 0.00085 -0.00059 -3.13956 D43 -1.05355 0.00000 -0.00159 0.00084 -0.00076 -1.05431 D44 -3.08061 -0.00004 0.00041 -0.00005 0.00036 -3.08025 D45 -0.99607 -0.00002 0.00040 0.00003 0.00043 -0.99564 D46 1.11154 -0.00003 0.00040 -0.00005 0.00034 1.11189 D47 1.08208 0.00001 0.00048 0.00022 0.00070 1.08278 D48 -3.11657 0.00003 0.00048 0.00030 0.00078 -3.11580 D49 -1.00896 0.00002 0.00047 0.00022 0.00069 -1.00827 D50 -1.01484 0.00000 0.00056 0.00015 0.00072 -1.01412 D51 1.06970 0.00002 0.00055 0.00023 0.00079 1.07048 D52 -3.10587 0.00001 0.00055 0.00015 0.00070 -3.10517 D53 1.18555 0.00001 0.00462 0.00062 0.00524 1.19079 D54 -1.95231 0.00002 0.00473 0.00113 0.00585 -1.94645 D55 -2.98979 0.00001 0.00461 0.00054 0.00515 -2.98464 D56 0.15554 0.00002 0.00472 0.00105 0.00577 0.16131 D57 -0.89972 -0.00001 0.00457 0.00057 0.00514 -0.89458 D58 2.24560 0.00000 0.00468 0.00108 0.00576 2.25136 D59 -3.13732 0.00002 0.00030 0.00050 0.00080 -3.13652 D60 0.00710 0.00004 0.00035 0.00074 0.00108 0.00818 D61 0.00072 0.00002 0.00019 0.00002 0.00021 0.00094 D62 -3.13804 0.00003 0.00024 0.00025 0.00050 -3.13755 D63 3.13791 -0.00002 -0.00028 -0.00052 -0.00080 3.13712 D64 -0.00563 -0.00003 -0.00049 -0.00047 -0.00096 -0.00660 D65 -0.00006 -0.00002 -0.00017 -0.00003 -0.00020 -0.00026 D66 3.13958 -0.00002 -0.00038 0.00002 -0.00036 3.13922 D67 -0.00098 0.00000 -0.00003 0.00000 -0.00003 -0.00101 D68 -3.14073 0.00000 -0.00003 0.00001 -0.00002 -3.14075 D69 3.13783 -0.00001 -0.00008 -0.00023 -0.00031 3.13751 D70 -0.00192 -0.00002 -0.00008 -0.00022 -0.00030 -0.00223 D71 0.00054 -0.00002 -0.00016 -0.00001 -0.00017 0.00037 D72 -3.14016 -0.00001 0.00006 -0.00020 -0.00014 -3.14030 D73 3.14029 -0.00002 -0.00016 -0.00002 -0.00018 3.14012 D74 -0.00041 0.00000 0.00006 -0.00021 -0.00015 -0.00056 D75 0.00011 0.00002 0.00019 0.00000 0.00018 0.00029 D76 -3.14074 0.00002 0.00025 -0.00009 0.00016 -3.14057 D77 3.14081 0.00001 -0.00003 0.00019 0.00016 3.14097 D78 -0.00004 0.00001 0.00003 0.00011 0.00014 0.00010 D79 -0.00035 0.00000 -0.00002 0.00002 0.00000 -0.00035 D80 -3.14001 0.00001 0.00019 -0.00003 0.00017 -3.13984 D81 3.14050 0.00000 -0.00008 0.00010 0.00002 3.14052 D82 0.00084 0.00001 0.00013 0.00006 0.00019 0.00102 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.019305 0.001800 NO RMS Displacement 0.003904 0.001200 NO Predicted change in Energy=-3.841671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066217 0.017525 -0.164992 2 6 0 0.452962 0.820415 0.837331 3 6 0 1.479452 0.591996 1.937724 4 1 0 2.477076 0.860219 1.545963 5 6 0 1.544068 -0.849391 2.491722 6 1 0 1.915030 -1.572153 1.760079 7 1 0 2.208774 -0.903288 3.361760 8 1 0 0.550395 -1.186985 2.808651 9 14 0 1.217408 1.834866 3.383367 10 6 0 -0.405767 1.462384 4.283872 11 1 0 -0.577741 2.161882 5.110358 12 1 0 -1.253301 1.550648 3.593798 13 1 0 -0.426612 0.446849 4.695430 14 6 0 1.180450 3.611113 2.718916 15 1 0 1.093937 4.325258 3.546374 16 1 0 2.095086 3.857857 2.166662 17 1 0 0.333025 3.782406 2.045196 18 6 0 2.679309 1.677269 4.580310 19 6 0 3.968471 2.089584 4.190135 20 6 0 5.062671 1.979367 5.048502 21 6 0 4.893289 1.450619 6.329969 22 6 0 3.627075 1.035120 6.742549 23 6 0 2.537198 1.148463 5.876072 24 1 0 1.559822 0.819292 6.221184 25 1 0 3.486738 0.623268 7.739011 26 1 0 5.743312 1.364268 7.002108 27 1 0 6.046043 2.306739 4.719867 28 1 0 4.126376 2.508758 3.197626 29 6 0 0.607261 -1.328273 -0.577088 30 1 0 0.054289 -2.155847 -0.111059 31 1 0 0.512026 -1.456033 -1.661681 32 1 0 1.663258 -1.451486 -0.322539 33 1 0 -0.734181 0.395956 -0.802412 34 1 0 -0.068831 1.777981 0.876693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341214 0.000000 3 C 2.597819 1.522078 0.000000 4 H 3.074044 2.144943 1.104841 0.000000 5 C 3.161285 2.591481 1.545537 2.165116 0.000000 6 H 3.106620 2.951862 2.214684 2.505629 1.093297 7 H 4.228053 3.525162 2.189900 2.545400 1.096223 8 H 3.244661 2.815182 2.187792 3.081805 1.096267 9 Si 4.149557 2.845309 1.924390 2.431615 2.847275 10 C 4.701359 3.609457 3.133056 4.021135 3.515390 11 H 5.730818 4.595720 4.094166 4.871462 4.519634 12 H 4.268500 3.323053 3.336096 4.311152 3.847081 13 H 4.904172 3.974686 3.355457 4.303652 3.228025 14 C 4.740497 3.443486 3.132847 3.259521 4.481064 15 H 5.778150 4.475901 4.083335 4.233346 5.300180 16 H 4.929612 3.699966 3.331256 3.084966 4.750523 17 H 4.373836 3.201049 3.391837 3.658601 4.808280 18 C 5.665765 4.438548 3.098505 3.148925 3.469147 19 C 6.203882 5.021045 3.675778 3.275247 4.171320 20 C 7.482907 6.350319 4.943804 4.495061 5.188406 21 C 8.218206 7.091032 5.628795 5.391973 5.589228 22 C 7.837687 6.707659 5.281571 5.325184 5.095079 23 C 6.624139 5.462651 4.115710 4.340108 4.053585 24 H 6.607339 5.496454 4.290239 4.764526 4.085784 25 H 8.633664 7.541608 6.138820 6.279284 5.785908 26 H 9.241778 8.141747 6.665200 6.379019 6.548093 27 H 8.053612 6.968917 5.615551 4.990352 5.932416 28 H 5.830809 4.681396 3.502505 2.857597 4.294622 29 C 1.507887 2.577062 3.282137 3.576737 3.244153 30 H 2.174074 3.149050 3.712040 4.208595 3.271199 31 H 2.147136 3.380941 4.252769 4.417626 4.322485 32 H 2.175628 2.823411 3.052604 3.081814 2.880415 33 H 1.090940 2.068388 3.528023 4.005318 4.194357 34 H 2.050012 1.091215 2.220254 2.787804 3.480352 6 7 8 9 10 6 H 0.000000 7 H 1.760411 0.000000 8 H 1.763544 1.771055 0.000000 9 Si 3.837905 2.912174 3.147505 0.000000 10 C 4.578651 3.644519 3.179572 1.893238 0.000000 11 H 5.601901 4.496391 4.217280 2.512370 1.096336 12 H 4.811728 4.249895 3.371113 2.495890 1.096497 13 H 4.263325 3.247584 2.680277 2.520100 1.095960 14 C 5.322145 4.674453 4.840120 1.896817 3.095514 15 H 6.216471 5.349266 5.587888 2.498774 3.314976 16 H 5.448187 4.910161 5.314946 2.518567 4.058957 17 H 5.590647 5.216081 5.032391 2.523043 3.307565 18 C 4.369962 2.892324 3.984344 1.895960 3.106726 19 C 4.850785 3.569317 4.932306 2.878212 4.419969 20 C 5.773618 4.393123 5.950071 4.192803 5.545787 21 C 6.236271 4.643034 6.182019 4.726755 5.680375 22 C 5.878263 4.147136 5.466193 4.210723 4.742517 23 C 4.972951 3.261795 4.337138 2.902856 3.360758 24 H 5.074114 3.400694 4.085274 3.033454 2.833776 25 H 6.560318 4.808731 6.017273 5.058603 5.271974 26 H 7.124407 5.557599 7.145653 5.813824 6.723809 27 H 6.393076 5.183952 6.786825 5.032356 6.521417 28 H 4.859057 3.917422 5.157272 2.991776 4.776521 29 C 2.689254 4.273170 3.389163 5.105186 5.695869 30 H 2.702631 4.274481 3.116011 5.430437 5.711275 31 H 3.700047 5.330988 4.478585 6.064658 6.686486 32 H 2.101249 3.764594 3.333583 4.973191 5.830139 33 H 4.178293 5.262067 4.146759 4.837345 5.207245 34 H 3.992427 4.307232 3.592621 2.817989 3.438313 11 12 13 14 15 11 H 0.000000 12 H 1.769165 0.000000 13 H 1.770973 1.765045 0.000000 14 C 3.303105 3.306672 4.062244 0.000000 15 H 3.149722 3.634589 4.321396 1.096438 0.000000 16 H 4.322694 4.309481 4.938482 1.096552 1.767589 17 H 3.584803 3.145686 4.327440 1.096070 1.768393 18 C 3.335293 4.056435 3.342743 3.074267 3.254885 19 C 4.638974 5.283273 4.719179 3.500371 3.698055 20 C 5.643703 6.495496 5.710122 4.812609 4.848757 21 C 5.650267 6.728834 5.655141 5.611828 5.517883 22 C 4.649099 5.830821 4.579207 5.367619 5.239974 23 C 3.363953 4.442793 3.266549 4.227653 4.195536 24 H 2.757836 3.918125 2.532303 4.494893 4.434350 25 H 5.079088 6.364810 4.960728 6.280728 6.083456 26 H 6.646097 7.784851 6.650592 6.649343 6.505862 27 H 6.636865 7.424293 6.734616 5.420258 5.474930 28 H 5.089949 5.478673 5.217719 3.181640 3.552040 29 C 6.777349 5.398719 5.658568 5.965711 7.014428 30 H 6.804811 5.401283 5.487042 6.521873 7.514148 31 H 7.754831 6.306866 6.701855 6.731447 7.802934 32 H 6.898904 5.732087 5.757711 5.925661 6.975915 33 H 6.172829 4.574873 5.506674 5.138365 6.139493 34 H 4.281389 2.972761 4.059886 2.883549 3.868830 16 17 18 19 20 16 H 0.000000 17 H 1.767854 0.000000 18 C 3.304841 4.045177 0.000000 19 C 3.275790 4.547843 1.408608 0.000000 20 C 4.543158 5.885605 2.447627 1.395068 0.000000 21 C 5.563979 6.677763 2.830969 2.417117 1.396575 22 C 5.590489 6.361090 2.446608 2.782671 2.412950 23 C 4.614759 5.145060 1.406709 2.403463 2.784472 24 H 5.094951 5.265354 2.163756 3.397114 3.871809 25 H 6.591686 7.235025 3.426405 3.869970 3.400206 26 H 6.550501 7.725903 3.918059 3.403430 2.158285 27 H 4.953270 6.478428 3.427915 2.155012 1.087288 28 H 2.647469 4.164107 2.167300 1.088906 2.140711 29 C 6.052911 5.750705 6.318656 6.760613 7.901798 30 H 6.746666 6.323763 6.602458 7.200332 8.294876 31 H 6.737931 6.419830 7.312806 7.665648 8.805504 32 H 5.879772 5.896551 5.904184 6.182023 7.223215 33 H 5.367021 4.551466 6.501336 7.064619 8.387125 34 H 3.266870 2.354698 4.612937 5.232189 6.616408 21 22 23 24 25 21 C 0.000000 22 C 1.395048 0.000000 23 C 2.418365 1.396947 0.000000 24 H 3.394468 2.142881 1.087529 0.000000 25 H 2.155990 1.087315 2.155922 2.460738 0.000000 26 H 1.087090 2.157351 3.404952 4.290504 2.486811 27 H 2.157362 3.399950 3.871745 4.959095 4.301086 28 H 3.394022 3.871354 3.398524 4.310846 4.958668 29 C 8.590676 8.263291 7.176499 7.192767 9.014289 30 H 8.826628 8.361759 7.275235 7.156492 9.007152 31 H 9.566115 9.302712 8.228149 8.271307 10.076974 32 H 7.944254 7.743077 6.778368 6.927296 8.521635 33 H 9.146124 8.738164 7.474646 7.400848 9.530149 34 H 7.380245 6.972792 5.672871 5.668789 7.814527 26 27 28 29 30 26 H 0.000000 27 H 2.487674 0.000000 28 H 4.289338 2.458282 0.000000 29 C 9.543218 8.417326 6.430819 0.000000 30 H 9.764904 8.896833 7.020530 1.099018 0.000000 31 H 10.506269 9.247051 7.238505 1.096236 1.761729 32 H 8.844533 7.665436 5.843119 1.093209 1.769076 33 H 10.188526 8.950871 6.639974 2.196179 2.758868 34 H 8.454163 7.241633 4.849796 3.495625 4.057809 31 32 33 34 31 H 0.000000 32 H 1.765972 0.000000 33 H 2.391910 3.064479 0.000000 34 H 4.152058 3.855872 2.274220 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0615217 0.3182630 0.2984157 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9270171843 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000098 0.000176 -0.000126 Rot= 1.000000 0.000000 0.000009 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) = -796.931712480 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 0.001081361 0.000626091 -0.000998294 2 6 -0.001731897 -0.001425867 0.001323004 3 6 0.000501201 0.002210686 0.000156509 4 1 0.000177438 -0.001538391 -0.000546574 5 6 0.000006504 -0.000032219 -0.000012108 6 1 -0.000016346 -0.000004725 0.000027851 7 1 0.000040064 0.000015349 -0.000029974 8 1 0.000000454 0.000017607 -0.000011744 9 14 0.000058828 -0.000008009 0.000034078 10 6 -0.000052536 -0.000033344 -0.000060654 11 1 0.000005063 0.000015318 0.000002624 12 1 0.000014888 0.000010585 -0.000014676 13 1 -0.000021350 0.000022103 0.000027349 14 6 0.000030454 -0.000015325 0.000003553 15 1 -0.000019081 0.000013530 -0.000006483 16 1 -0.000032623 0.000017352 -0.000014252 17 1 -0.000003844 -0.000012383 -0.000004097 18 6 -0.000071912 0.000013871 0.000024873 19 6 0.000022045 -0.000011337 -0.000047584 20 6 -0.000015483 -0.000003748 0.000056308 21 6 0.000058827 0.000006170 -0.000046257 22 6 -0.000051357 -0.000005475 0.000003511 23 6 0.000090000 -0.000007611 -0.000023738 24 1 -0.000031400 0.000015417 0.000040075 25 1 -0.000009992 0.000012423 0.000003921 26 1 -0.000006252 -0.000002944 0.000000229 27 1 0.000000617 0.000005981 -0.000002511 28 1 -0.000029490 0.000022524 0.000040465 29 6 0.000095201 0.000014978 0.000039485 30 1 -0.000018458 -0.000015394 -0.000014670 31 1 -0.000011514 0.000004541 0.000002953 32 1 -0.000037721 0.000019789 0.000000902 33 1 0.000002049 0.000010148 0.000037808 34 1 -0.000023737 0.000042308 0.000008120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210686 RMS 0.000411565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251093 RMS 0.000152991 Search for a local minimum. Step number 13 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 4 5 6 7 8 9 10 11 12 13 DE= -4.47D-07 DEPred=-3.84D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.80D-02 DXMaxT set to 7.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00075 0.00093 0.00112 0.00147 0.00274 Eigenvalues --- 0.00507 0.00973 0.01420 0.01951 0.02035 Eigenvalues --- 0.02081 0.02128 0.02145 0.02154 0.02210 Eigenvalues --- 0.02286 0.02489 0.02978 0.03153 0.03300 Eigenvalues --- 0.03543 0.04205 0.04600 0.04853 0.05168 Eigenvalues --- 0.05270 0.05322 0.05493 0.05716 0.05801 Eigenvalues --- 0.06837 0.07158 0.08802 0.09439 0.12986 Eigenvalues --- 0.13435 0.13932 0.14116 0.14850 0.15417 Eigenvalues --- 0.15803 0.15942 0.15979 0.15997 0.16003 Eigenvalues --- 0.16022 0.16025 0.16065 0.16157 0.16386 Eigenvalues --- 0.16535 0.16807 0.16969 0.17288 0.18684 Eigenvalues --- 0.19034 0.19770 0.19804 0.20074 0.20972 Eigenvalues --- 0.21994 0.22056 0.23569 0.25015 0.28759 Eigenvalues --- 0.30601 0.32618 0.33574 0.33771 0.33841 Eigenvalues --- 0.33946 0.34087 0.34088 0.34098 0.34137 Eigenvalues --- 0.34159 0.34237 0.34464 0.34566 0.34653 Eigenvalues --- 0.34894 0.35040 0.35098 0.35128 0.35132 Eigenvalues --- 0.35153 0.35477 0.41379 0.41405 0.44589 Eigenvalues --- 0.45554 0.45776 0.46340 0.51522 0.60865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 10 RFO step: Lambda=-4.27351147D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73499 -0.49278 -0.21458 -0.02763 Iteration 1 RMS(Cart)= 0.00283715 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 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 2.53453 -0.00002 0.00000 0.00000 0.00000 2.53453 R2 2.84949 -0.00003 0.00012 -0.00004 0.00008 2.84958 R3 2.06158 -0.00002 0.00000 -0.00001 -0.00001 2.06157 R4 2.87631 0.00005 -0.00005 0.00000 -0.00005 2.87626 R5 2.06210 0.00005 -0.00002 0.00003 0.00001 2.06211 R6 2.08785 -0.00002 -0.00001 0.00000 -0.00001 2.08784 R7 2.92064 -0.00001 -0.00003 -0.00001 -0.00004 2.92061 R8 3.63657 0.00004 0.00005 0.00002 0.00008 3.63665 R9 2.06603 -0.00002 0.00000 0.00000 0.00000 2.06603 R10 2.07156 0.00000 -0.00002 0.00000 -0.00001 2.07155 R11 2.07164 -0.00001 0.00000 0.00000 0.00000 2.07164 R12 3.57770 0.00002 0.00009 0.00001 0.00010 3.57780 R13 3.58446 0.00001 0.00003 0.00003 0.00006 3.58452 R14 3.58284 0.00000 0.00007 -0.00004 0.00003 3.58287 R15 2.07177 0.00001 -0.00003 0.00001 -0.00002 2.07175 R16 2.07208 0.00000 0.00002 0.00000 0.00003 2.07211 R17 2.07106 -0.00001 0.00002 0.00000 0.00002 2.07108 R18 2.07197 0.00001 -0.00001 0.00000 0.00000 2.07197 R19 2.07218 -0.00002 0.00000 -0.00001 0.00000 2.07218 R20 2.07127 0.00000 -0.00001 0.00000 -0.00001 2.07126 R21 2.66188 0.00000 -0.00006 -0.00001 -0.00007 2.66181 R22 2.65830 0.00001 0.00009 0.00001 0.00010 2.65839 R23 2.63630 0.00002 0.00002 0.00000 0.00002 2.63631 R24 2.05773 -0.00003 -0.00005 0.00000 -0.00006 2.05767 R25 2.63914 -0.00004 -0.00006 -0.00001 -0.00007 2.63907 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63626 0.00003 0.00004 0.00003 0.00007 2.63632 R28 2.05430 0.00000 -0.00001 0.00000 -0.00001 2.05429 R29 2.63985 -0.00002 -0.00002 -0.00002 -0.00003 2.63981 R30 2.05473 0.00000 0.00001 0.00000 0.00001 2.05473 R31 2.05513 0.00004 0.00002 0.00001 0.00003 2.05516 R32 2.07684 0.00001 -0.00003 -0.00002 -0.00005 2.07679 R33 2.07159 0.00000 -0.00005 0.00001 -0.00004 2.07155 R34 2.06587 -0.00004 0.00011 -0.00003 0.00008 2.06594 A1 2.25887 -0.00003 -0.00005 -0.00007 -0.00012 2.25876 A2 2.02701 -0.00002 0.00001 -0.00003 -0.00002 2.02699 A3 1.99672 0.00005 0.00005 0.00009 0.00014 1.99687 A4 2.27170 0.00013 -0.00016 0.00009 -0.00007 2.27163 A5 1.99806 -0.00004 0.00012 -0.00001 0.00011 1.99817 A6 2.01318 -0.00007 0.00005 -0.00009 -0.00003 2.01315 A7 1.89249 0.00002 -0.00042 -0.00003 -0.00046 1.89203 A8 2.01230 -0.00008 0.00002 0.00001 0.00003 2.01233 A9 1.93301 0.00003 -0.00004 -0.00032 -0.00036 1.93265 A10 1.89206 -0.00044 -0.00011 0.00016 0.00005 1.89211 A11 1.80548 0.00049 0.00018 0.00019 0.00037 1.80584 A12 1.91638 0.00004 0.00037 0.00002 0.00039 1.91677 A13 1.97234 0.00004 -0.00017 0.00008 -0.00009 1.97225 A14 1.93445 -0.00004 0.00002 -0.00010 -0.00008 1.93438 A15 1.93150 -0.00002 0.00011 -0.00003 0.00007 1.93157 A16 1.86804 -0.00001 -0.00004 0.00000 -0.00003 1.86800 A17 1.87281 -0.00001 0.00005 0.00001 0.00006 1.87287 A18 1.88076 0.00004 0.00004 0.00004 0.00008 1.88084 A19 1.92516 -0.00001 -0.00031 -0.00008 -0.00039 1.92476 A20 1.92229 -0.00001 -0.00013 -0.00019 -0.00032 1.92197 A21 1.89186 0.00002 0.00056 0.00019 0.00075 1.89260 A22 1.91150 -0.00004 0.00009 -0.00015 -0.00007 1.91143 A23 1.92244 0.00002 -0.00003 0.00012 0.00009 1.92253 A24 1.89021 0.00002 -0.00016 0.00012 -0.00005 1.89016 A25 1.94714 -0.00002 0.00023 -0.00005 0.00018 1.94733 A26 1.92571 -0.00004 -0.00002 -0.00015 -0.00017 1.92554 A27 1.95760 0.00006 -0.00012 0.00024 0.00011 1.95771 A28 1.87741 0.00002 -0.00002 -0.00001 -0.00003 1.87738 A29 1.88088 -0.00002 0.00005 -0.00002 0.00003 1.88090 A30 1.87153 0.00000 -0.00012 0.00000 -0.00013 1.87140 A31 1.92528 0.00002 0.00001 0.00009 0.00009 1.92537 A32 1.95076 0.00005 -0.00002 0.00008 0.00005 1.95081 A33 1.95706 -0.00003 0.00001 -0.00015 -0.00014 1.95691 A34 1.87479 -0.00001 -0.00003 0.00002 -0.00001 1.87477 A35 1.87663 0.00000 0.00006 -0.00002 0.00004 1.87667 A36 1.87565 -0.00002 -0.00002 -0.00002 -0.00003 1.87562 A37 2.10189 -0.00003 0.00021 -0.00002 0.00019 2.10208 A38 2.13515 0.00006 -0.00006 0.00002 -0.00004 2.13512 A39 2.04613 -0.00003 -0.00015 -0.00001 -0.00016 2.04598 A40 2.12265 0.00001 0.00011 0.00001 0.00012 2.12277 A41 2.09193 -0.00002 -0.00007 -0.00003 -0.00010 2.09184 A42 2.06859 0.00001 -0.00004 0.00002 -0.00002 2.06857 A43 2.09365 0.00001 0.00002 0.00001 0.00003 2.09368 A44 2.09395 -0.00001 -0.00004 -0.00002 -0.00006 2.09389 A45 2.09558 0.00000 0.00002 0.00001 0.00003 2.09561 A46 2.08773 -0.00001 -0.00008 -0.00001 -0.00009 2.08764 A47 2.09737 0.00001 0.00006 0.00001 0.00007 2.09744 A48 2.09809 0.00000 0.00002 0.00000 0.00002 2.09811 A49 2.09501 0.00000 0.00004 0.00000 0.00004 2.09504 A50 2.09555 0.00001 0.00002 0.00002 0.00004 2.09558 A51 2.09263 -0.00001 -0.00005 -0.00002 -0.00007 2.09256 A52 2.12120 0.00002 0.00006 0.00001 0.00006 2.12126 A53 2.09080 0.00001 0.00014 0.00002 0.00015 2.09095 A54 2.07119 -0.00003 -0.00019 -0.00002 -0.00022 2.07097 A55 1.95589 0.00001 0.00006 0.00002 0.00008 1.95597 A56 1.92116 -0.00002 0.00013 -0.00005 0.00007 1.92123 A57 1.96444 -0.00002 -0.00011 -0.00007 -0.00018 1.96426 A58 1.86300 -0.00001 0.00017 -0.00001 0.00015 1.86316 A59 1.87802 0.00002 -0.00019 0.00006 -0.00013 1.87790 A60 1.87670 0.00002 -0.00005 0.00006 0.00001 1.87671 D1 -0.09147 0.00029 0.00095 -0.00036 0.00059 -0.09088 D2 3.07509 -0.00033 0.00033 -0.00001 0.00031 3.07540 D3 3.08892 0.00030 0.00066 -0.00025 0.00041 3.08934 D4 -0.02771 -0.00032 0.00004 0.00010 0.00014 -0.02757 D5 1.62727 0.00002 -0.00468 0.00184 -0.00284 1.62443 D6 -2.58554 0.00001 -0.00435 0.00181 -0.00254 -2.58808 D7 -0.49234 0.00000 -0.00440 0.00180 -0.00260 -0.49494 D8 -1.55257 0.00001 -0.00439 0.00173 -0.00267 -1.55523 D9 0.51781 0.00000 -0.00407 0.00169 -0.00237 0.51544 D10 2.61100 -0.00001 -0.00412 0.00169 -0.00243 2.60857 D11 1.48353 -0.00125 0.00000 0.00000 0.00000 1.48353 D12 -0.64074 -0.00064 0.00045 -0.00020 0.00026 -0.64048 D13 -2.82997 -0.00064 -0.00004 0.00004 0.00000 -2.82997 D14 -1.68321 -0.00063 0.00063 -0.00035 0.00028 -1.68292 D15 2.47571 -0.00001 0.00108 -0.00054 0.00054 2.47625 D16 0.28649 -0.00002 0.00059 -0.00031 0.00028 0.28677 D17 1.17249 -0.00013 -0.00056 -0.00106 -0.00162 1.17087 D18 -3.01392 -0.00014 -0.00071 -0.00108 -0.00178 -3.01570 D19 -0.92831 -0.00013 -0.00058 -0.00111 -0.00169 -0.93000 D20 -0.95201 0.00023 0.00006 -0.00115 -0.00109 -0.95310 D21 1.14477 0.00022 -0.00009 -0.00116 -0.00125 1.14351 D22 -3.05281 0.00023 0.00004 -0.00120 -0.00116 -3.05397 D23 -2.91291 -0.00012 -0.00028 -0.00146 -0.00175 -2.91466 D24 -0.81613 -0.00014 -0.00043 -0.00148 -0.00191 -0.81805 D25 1.26947 -0.00013 -0.00030 -0.00151 -0.00181 1.26766 D26 1.18778 -0.00017 -0.00116 -0.00110 -0.00226 1.18552 D27 -0.92422 -0.00011 -0.00098 -0.00073 -0.00171 -0.92593 D28 -2.98934 -0.00014 -0.00104 -0.00088 -0.00191 -2.99125 D29 -3.07098 0.00013 -0.00157 -0.00118 -0.00275 -3.07372 D30 1.10021 0.00019 -0.00139 -0.00081 -0.00221 1.09801 D31 -0.96490 0.00016 -0.00145 -0.00096 -0.00241 -0.96731 D32 -1.05442 -0.00011 -0.00144 -0.00089 -0.00233 -1.05675 D33 3.11676 -0.00005 -0.00127 -0.00052 -0.00179 3.11498 D34 1.05165 -0.00008 -0.00132 -0.00067 -0.00199 1.04966 D35 -3.13775 0.00004 -0.00038 0.00098 0.00060 -3.13715 D36 -1.05190 0.00002 -0.00027 0.00083 0.00056 -1.05134 D37 1.03335 0.00003 -0.00052 0.00088 0.00036 1.03372 D38 -1.01932 -0.00001 -0.00069 0.00060 -0.00009 -1.01941 D39 1.06652 -0.00003 -0.00058 0.00045 -0.00013 1.06640 D40 -3.13141 -0.00001 -0.00082 0.00050 -0.00033 -3.13173 D41 1.05778 0.00001 -0.00085 0.00072 -0.00013 1.05765 D42 -3.13956 -0.00001 -0.00074 0.00057 -0.00017 -3.13973 D43 -1.05431 0.00000 -0.00099 0.00062 -0.00037 -1.05468 D44 -3.08025 -0.00004 0.00038 -0.00086 -0.00048 -3.08073 D45 -0.99564 -0.00001 0.00033 -0.00073 -0.00040 -0.99604 D46 1.11189 -0.00002 0.00030 -0.00080 -0.00050 1.11138 D47 1.08278 0.00001 0.00080 -0.00054 0.00025 1.08304 D48 -3.11580 0.00003 0.00075 -0.00041 0.00034 -3.11546 D49 -1.00827 0.00002 0.00071 -0.00048 0.00023 -1.00804 D50 -1.01412 -0.00001 0.00088 -0.00067 0.00021 -1.01391 D51 1.07048 0.00002 0.00083 -0.00054 0.00029 1.07078 D52 -3.10517 0.00001 0.00080 -0.00061 0.00019 -3.10498 D53 1.19079 0.00000 0.00194 0.00077 0.00271 1.19350 D54 -1.94645 0.00001 0.00205 0.00098 0.00303 -1.94342 D55 -2.98464 0.00001 0.00189 0.00086 0.00275 -2.98189 D56 0.16131 0.00002 0.00200 0.00108 0.00307 0.16438 D57 -0.89458 -0.00001 0.00187 0.00082 0.00269 -0.89189 D58 2.25136 0.00000 0.00198 0.00103 0.00302 2.25438 D59 -3.13652 0.00002 0.00042 0.00021 0.00064 -3.13588 D60 0.00818 0.00003 0.00054 0.00032 0.00086 0.00904 D61 0.00094 0.00001 0.00032 0.00001 0.00033 0.00127 D62 -3.13755 0.00002 0.00044 0.00012 0.00055 -3.13699 D63 3.13712 -0.00002 -0.00036 -0.00027 -0.00063 3.13648 D64 -0.00660 -0.00003 -0.00065 -0.00028 -0.00093 -0.00753 D65 -0.00026 -0.00001 -0.00026 -0.00006 -0.00032 -0.00058 D66 3.13922 -0.00002 -0.00054 -0.00007 -0.00062 3.13860 D67 -0.00101 0.00000 -0.00005 0.00009 0.00004 -0.00097 D68 -3.14075 0.00000 -0.00011 0.00004 -0.00007 -3.14083 D69 3.13751 -0.00001 -0.00017 -0.00001 -0.00018 3.13733 D70 -0.00223 -0.00001 -0.00023 -0.00007 -0.00029 -0.00252 D71 0.00037 -0.00002 -0.00029 -0.00015 -0.00043 -0.00006 D72 -3.14030 0.00000 -0.00009 -0.00003 -0.00012 -3.14042 D73 3.14012 -0.00001 -0.00023 -0.00009 -0.00032 3.13980 D74 -0.00056 0.00000 -0.00003 0.00003 -0.00001 -0.00057 D75 0.00029 0.00002 0.00035 0.00010 0.00044 0.00073 D76 -3.14057 0.00002 0.00032 0.00016 0.00049 -3.14009 D77 3.14097 0.00000 0.00015 -0.00002 0.00013 3.14110 D78 0.00010 0.00000 0.00012 0.00005 0.00017 0.00027 D79 -0.00035 0.00000 -0.00007 0.00001 -0.00006 -0.00041 D80 -3.13984 0.00001 0.00021 0.00002 0.00023 -3.13961 D81 3.14052 0.00000 -0.00005 -0.00006 -0.00010 3.14041 D82 0.00102 0.00001 0.00024 -0.00005 0.00019 0.00121 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010617 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-5.205169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064047 0.016592 -0.163673 2 6 0 0.451605 0.819852 0.838040 3 6 0 1.479764 0.592164 1.936989 4 1 0 2.476451 0.861141 1.543380 5 6 0 1.546383 -0.849205 2.490745 6 1 0 1.915452 -1.571763 1.757945 7 1 0 2.213747 -0.902892 3.358751 8 1 0 0.553768 -1.187138 2.810606 9 14 0 1.218392 1.835240 3.382631 10 6 0 -0.405546 1.463579 4.282210 11 1 0 -0.577982 2.163279 5.108415 12 1 0 -1.252495 1.552025 3.591420 13 1 0 -0.427226 0.448100 4.693888 14 6 0 1.182314 3.611301 2.717546 15 1 0 1.095708 4.325838 3.544655 16 1 0 2.097203 3.857570 2.165501 17 1 0 0.335194 3.782499 2.043426 18 6 0 2.679559 1.677743 4.580507 19 6 0 3.968493 2.092532 4.192341 20 6 0 5.062243 1.981721 5.051221 21 6 0 4.892696 1.449781 6.331303 22 6 0 3.626571 1.032179 6.742144 23 6 0 2.537189 1.146139 5.875152 24 1 0 1.559949 0.815425 6.219226 25 1 0 3.485880 0.618226 7.737689 26 1 0 5.742350 1.362838 7.003823 27 1 0 6.045416 2.311050 4.723943 28 1 0 4.126536 2.514376 3.201020 29 6 0 0.605154 -1.329211 -0.575834 30 1 0 0.054797 -2.156795 -0.106801 31 1 0 0.506578 -1.458507 -1.659925 32 1 0 1.662151 -1.450828 -0.324512 33 1 0 -0.737208 0.394588 -0.800262 34 1 0 -0.070548 1.777205 0.877953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341215 0.000000 3 C 2.597753 1.522051 0.000000 4 H 3.073595 2.144577 1.104835 0.000000 5 C 3.161149 2.591471 1.545519 2.165135 0.000000 6 H 3.105348 2.951083 2.214601 2.505948 1.093297 7 H 4.227781 3.525191 2.189824 2.544877 1.096216 8 H 3.245786 2.815929 2.187828 3.081885 1.096264 9 Si 4.149250 2.844981 1.924431 2.431960 2.847681 10 C 4.698954 3.607131 3.132701 4.021197 3.516866 11 H 5.728471 4.593577 4.093979 4.871817 4.521082 12 H 4.265157 3.319809 3.335223 4.310084 3.848521 13 H 4.901372 3.972166 3.355273 4.304375 3.229856 14 C 4.740663 3.443641 3.132561 3.258349 4.481083 15 H 5.778030 4.475777 4.083187 4.232692 5.300463 16 H 4.930709 3.701064 3.331114 3.083739 4.750043 17 H 4.373428 3.200591 3.391107 3.656414 4.808301 18 C 5.666355 4.439123 3.099384 3.151545 3.469389 19 C 6.207180 5.023898 3.678517 3.280169 4.173231 20 C 7.485908 6.352858 4.946055 4.499663 5.189551 21 C 8.219160 7.091970 5.629708 5.395271 5.588652 22 C 7.836664 6.707006 5.281279 5.327211 5.093248 23 C 6.622667 5.461558 4.115114 4.341562 4.051827 24 H 6.604336 5.494142 4.288803 4.765039 4.083228 25 H 8.631479 7.540068 6.137858 6.280718 5.783202 26 H 9.242754 8.142708 6.666062 6.382338 6.547301 27 H 8.057922 6.972420 5.618440 4.995572 5.934281 28 H 5.836429 4.686172 3.506861 2.864217 4.298297 29 C 1.507931 2.577031 3.281905 3.576375 3.243490 30 H 2.174151 3.148112 3.710038 4.206595 3.268312 31 H 2.147212 3.381386 4.253249 4.418408 4.322095 32 H 2.175574 2.823638 3.053107 3.081769 2.881149 33 H 1.090934 2.068372 3.527966 4.004739 4.194346 34 H 2.050088 1.091220 2.220213 2.787322 3.480458 6 7 8 9 10 6 H 0.000000 7 H 1.760383 0.000000 8 H 1.763580 1.771098 0.000000 9 Si 3.838381 2.913532 3.147015 0.000000 10 C 4.579546 3.648789 3.179969 1.893290 0.000000 11 H 5.602981 4.500720 4.217354 2.512548 1.096325 12 H 4.812023 4.253891 3.372724 2.495814 1.096511 13 H 4.264709 3.253077 2.680131 2.520240 1.095968 14 C 5.321887 4.674713 4.840325 1.896848 3.095510 15 H 6.216592 5.350159 5.587972 2.498876 3.315159 16 H 5.447640 4.909117 5.314831 2.518637 4.058990 17 H 5.589887 5.216506 5.033253 2.522960 3.307301 18 C 4.371499 2.892983 3.982346 1.895975 3.106883 19 C 4.854721 3.570234 4.932116 2.878348 4.419941 20 C 5.777128 4.393106 5.948812 4.192951 5.545860 21 C 6.237733 4.641972 6.178588 4.726918 5.680699 22 C 5.877983 4.145832 5.461179 4.210766 4.742926 23 C 4.972418 3.261199 4.332388 2.902886 3.361239 24 H 5.072285 3.400351 4.079381 3.033637 2.834662 25 H 6.558936 4.806997 6.011054 5.058572 5.272396 26 H 7.125747 5.556179 7.141907 5.813982 6.724132 27 H 6.397655 5.184098 6.786485 5.032462 6.521369 28 H 4.864966 3.919358 5.159293 2.991908 4.776287 29 C 2.687422 4.272034 3.389808 5.104827 5.694013 30 H 2.698439 4.271227 3.114557 5.428300 5.708103 31 H 3.698592 5.330125 4.479008 6.064885 6.684274 32 H 2.101288 3.764427 3.335717 4.973738 5.830182 33 H 4.177028 5.262032 4.148113 4.836988 5.204254 34 H 3.991762 4.307584 3.593361 2.817471 3.435047 11 12 13 14 15 11 H 0.000000 12 H 1.769145 0.000000 13 H 1.770988 1.764980 0.000000 14 C 3.303281 3.306444 4.062313 0.000000 15 H 3.150118 3.634596 4.321680 1.096437 0.000000 16 H 4.322960 4.309207 4.938620 1.096551 1.767579 17 H 3.584679 3.145164 4.327175 1.096065 1.768414 18 C 3.335567 4.056495 3.343200 3.074250 3.254840 19 C 4.638387 5.283178 4.719963 3.499211 3.695951 20 C 5.643436 6.495504 5.710862 4.812008 4.847476 21 C 5.650916 6.729100 5.655622 5.612338 5.518535 22 C 4.650453 5.831174 4.579276 5.368766 5.241888 23 C 3.365524 4.443184 3.266558 4.228852 4.197568 24 H 2.760681 3.918901 2.531886 4.496809 4.437549 25 H 5.080870 6.365197 4.960450 6.282257 6.086119 26 H 6.646794 7.785123 6.651031 6.649939 6.506650 27 H 6.636193 7.424166 6.735472 5.419045 5.472632 28 H 5.088606 5.478367 5.218707 3.178905 3.547591 29 C 6.775543 5.396145 5.656378 5.965578 7.014176 30 H 6.801612 5.398258 5.483105 6.520672 7.512734 31 H 7.752679 6.303512 6.699110 6.732149 7.803421 32 H 6.899033 5.731213 5.758103 5.925328 6.975757 33 H 6.169772 4.570782 5.503148 5.138753 6.139432 34 H 4.278241 2.968266 4.056488 2.884038 3.868719 16 17 18 19 20 16 H 0.000000 17 H 1.767827 0.000000 18 C 3.305002 4.045099 0.000000 19 C 3.274930 4.546943 1.408572 0.000000 20 C 4.542868 5.885118 2.447684 1.395077 0.000000 21 C 5.564722 6.678194 2.831118 2.417113 1.396537 22 C 5.591731 6.362025 2.446683 2.782580 2.412883 23 C 4.615946 5.145999 1.406761 2.403361 2.784412 24 H 5.096663 5.266959 2.163912 3.397109 3.871762 25 H 6.593258 7.236302 3.426445 3.869882 3.400169 26 H 6.551347 7.726424 3.918203 3.403447 2.158291 27 H 4.952346 6.477420 3.427922 2.154985 1.087290 28 H 2.644742 4.162022 2.167183 1.088875 2.140680 29 C 6.053414 5.750042 6.319239 6.764308 7.905166 30 H 6.745914 6.322762 6.600297 7.201140 8.294999 31 H 6.739781 6.419683 7.314431 7.670968 8.810716 32 H 5.879499 5.895392 5.906123 6.186806 7.227829 33 H 5.368602 4.551325 6.501805 7.067724 8.390022 34 H 3.268767 2.354604 4.613229 5.234353 6.618423 21 22 23 24 25 21 C 0.000000 22 C 1.395082 0.000000 23 C 2.418405 1.396930 0.000000 24 H 3.394432 2.142743 1.087546 0.000000 25 H 2.156047 1.087319 2.155864 2.460453 0.000000 26 H 1.087085 2.157390 3.404983 4.290423 2.486898 27 H 2.157349 3.399920 3.871686 4.959050 4.301109 28 H 3.393970 3.871231 3.398394 4.310843 4.958547 29 C 8.591528 8.261835 7.174632 7.189154 9.011424 30 H 8.823936 8.356744 7.270172 7.149699 9.000505 31 H 9.568484 9.302291 8.227086 8.268094 10.074929 32 H 7.946686 7.743506 6.778330 6.925810 8.520918 33 H 9.147047 8.737103 7.473129 7.397787 9.527911 34 H 7.381058 6.972265 5.671907 5.666809 7.813282 26 27 28 29 30 26 H 0.000000 27 H 2.487732 0.000000 28 H 4.289313 2.458198 0.000000 29 C 9.544062 8.422327 6.437229 0.000000 30 H 9.762021 8.898609 7.024285 1.098991 0.000000 31 H 10.508750 9.254300 7.246839 1.096215 1.761791 32 H 8.846990 7.671482 5.850249 1.093250 1.769004 33 H 10.189501 8.955092 6.645282 2.196311 2.760021 34 H 8.455043 7.244422 4.853408 3.495695 4.057315 31 32 33 34 31 H 0.000000 32 H 1.765994 0.000000 33 H 2.391649 3.064118 0.000000 34 H 4.152557 3.855951 2.274307 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0618566 0.3181979 0.2983851 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9130520449 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000167 0.000045 0.000053 Rot= 1.000000 0.000018 0.000024 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) = -796.931713246 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 0.001065274 0.000624136 -0.000988704 2 6 -0.001743989 -0.001431575 0.001318399 3 6 0.000520378 0.002211169 0.000147839 4 1 0.000199302 -0.001537268 -0.000514054 5 6 0.000033363 -0.000016276 -0.000014741 6 1 -0.000024452 -0.000007083 0.000038402 7 1 0.000027344 0.000020245 -0.000017936 8 1 -0.000002915 0.000011986 -0.000011083 9 14 0.000036658 0.000014678 0.000041246 10 6 -0.000057876 -0.000039496 -0.000071142 11 1 0.000015163 0.000017429 0.000008282 12 1 0.000022314 0.000010504 -0.000011000 13 1 -0.000014483 0.000026254 0.000030678 14 6 0.000031663 -0.000023786 0.000008282 15 1 -0.000022765 0.000011380 -0.000006350 16 1 -0.000032566 0.000017306 -0.000016638 17 1 -0.000003948 -0.000006470 -0.000005097 18 6 -0.000078298 -0.000025022 0.000066784 19 6 0.000024551 0.000004819 -0.000070689 20 6 -0.000003612 -0.000011265 0.000033133 21 6 0.000021137 0.000014254 -0.000022894 22 6 -0.000030089 -0.000004302 0.000001352 23 6 0.000068578 -0.000000364 -0.000018720 24 1 -0.000029275 0.000008507 0.000011621 25 1 -0.000003591 0.000008954 0.000000625 26 1 -0.000003862 -0.000001282 0.000000580 27 1 -0.000000088 0.000006117 -0.000000292 28 1 -0.000018597 0.000016623 0.000019815 29 6 0.000124605 0.000038576 0.000039936 30 1 -0.000031815 -0.000021402 -0.000016806 31 1 -0.000013847 0.000000663 0.000000188 32 1 -0.000048771 0.000019267 -0.000011760 33 1 -0.000000789 0.000003518 0.000038241 34 1 -0.000024703 0.000039207 -0.000007499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211169 RMS 0.000411365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249311 RMS 0.000152925 Search for a local minimum. Step number 14 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 4 5 6 7 8 9 10 11 12 13 14 DE= -7.67D-07 DEPred=-5.21D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.28D-02 DXMaxT set to 7.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00082 0.00098 0.00118 0.00150 0.00263 Eigenvalues --- 0.00352 0.01096 0.01398 0.01955 0.02013 Eigenvalues --- 0.02081 0.02128 0.02144 0.02158 0.02215 Eigenvalues --- 0.02293 0.02488 0.02923 0.03063 0.03216 Eigenvalues --- 0.03396 0.04057 0.04531 0.04860 0.05261 Eigenvalues --- 0.05271 0.05341 0.05521 0.05704 0.05853 Eigenvalues --- 0.06895 0.07161 0.09046 0.09579 0.13023 Eigenvalues --- 0.13475 0.13915 0.14104 0.14782 0.15366 Eigenvalues --- 0.15797 0.15933 0.15974 0.15999 0.16003 Eigenvalues --- 0.16021 0.16027 0.16063 0.16165 0.16388 Eigenvalues --- 0.16547 0.16726 0.17029 0.17325 0.18350 Eigenvalues --- 0.18784 0.19760 0.19891 0.20072 0.20798 Eigenvalues --- 0.21997 0.22071 0.23169 0.24592 0.28874 Eigenvalues --- 0.30507 0.32568 0.33697 0.33771 0.33834 Eigenvalues --- 0.33955 0.34081 0.34090 0.34099 0.34149 Eigenvalues --- 0.34169 0.34233 0.34449 0.34567 0.34640 Eigenvalues --- 0.34902 0.34993 0.35094 0.35124 0.35129 Eigenvalues --- 0.35152 0.35170 0.41309 0.41386 0.44511 Eigenvalues --- 0.45544 0.46177 0.46325 0.54850 0.61676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 10 RFO step: Lambda=-4.38872105D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.14195 -2.52050 -0.27547 0.66837 -0.01435 Iteration 1 RMS(Cart)= 0.00487273 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53453 -0.00002 -0.00001 0.00000 -0.00001 2.53452 R2 2.84958 -0.00004 0.00000 -0.00008 -0.00008 2.84950 R3 2.06157 -0.00002 -0.00002 0.00002 -0.00001 2.06156 R4 2.87626 0.00009 0.00003 0.00018 0.00021 2.87647 R5 2.06211 0.00005 0.00009 0.00000 0.00009 2.06220 R6 2.08784 -0.00001 -0.00001 -0.00003 -0.00005 2.08779 R7 2.92061 -0.00001 -0.00005 -0.00007 -0.00012 2.92048 R8 3.63665 0.00003 0.00003 0.00015 0.00018 3.63682 R9 2.06603 -0.00003 0.00000 -0.00002 -0.00002 2.06601 R10 2.07155 0.00000 -0.00003 -0.00002 -0.00004 2.07150 R11 2.07164 0.00000 -0.00002 0.00003 0.00002 2.07165 R12 3.57780 0.00001 0.00010 0.00003 0.00014 3.57793 R13 3.58452 0.00000 0.00009 -0.00002 0.00007 3.58459 R14 3.58287 -0.00002 -0.00011 0.00001 -0.00009 3.58278 R15 2.07175 0.00002 0.00000 0.00000 0.00001 2.07176 R16 2.07211 -0.00001 0.00002 -0.00002 0.00000 2.07211 R17 2.07108 -0.00001 0.00000 -0.00001 -0.00001 2.07107 R18 2.07197 0.00001 0.00000 0.00000 0.00001 2.07197 R19 2.07218 -0.00001 -0.00002 0.00000 -0.00002 2.07216 R20 2.07126 0.00000 0.00000 -0.00001 0.00000 2.07126 R21 2.66181 0.00002 -0.00006 0.00002 -0.00004 2.66178 R22 2.65839 -0.00002 0.00009 -0.00001 0.00009 2.65848 R23 2.63631 0.00001 0.00003 0.00002 0.00005 2.63637 R24 2.05767 -0.00002 -0.00005 -0.00003 -0.00007 2.05760 R25 2.63907 -0.00001 -0.00008 -0.00001 -0.00009 2.63898 R26 2.05468 0.00000 0.00001 0.00000 0.00001 2.05469 R27 2.63632 0.00002 0.00010 -0.00002 0.00008 2.63640 R28 2.05429 0.00000 -0.00001 0.00000 -0.00001 2.05428 R29 2.63981 -0.00002 -0.00007 0.00001 -0.00006 2.63975 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 0.00003 0.00006 0.00000 0.00006 2.05522 R32 2.07679 0.00002 -0.00003 0.00006 0.00003 2.07682 R33 2.07155 0.00000 -0.00002 0.00004 0.00002 2.07156 R34 2.06594 -0.00005 0.00003 -0.00009 -0.00006 2.06589 A1 2.25876 0.00000 -0.00021 0.00028 0.00007 2.25882 A2 2.02699 -0.00003 -0.00005 -0.00004 -0.00009 2.02690 A3 1.99687 0.00003 0.00026 -0.00025 0.00001 1.99688 A4 2.27163 0.00017 0.00016 0.00021 0.00037 2.27201 A5 1.99817 -0.00008 -0.00001 -0.00023 -0.00024 1.99793 A6 2.01315 -0.00008 -0.00016 0.00002 -0.00014 2.01301 A7 1.89203 0.00003 -0.00040 0.00017 -0.00023 1.89180 A8 2.01233 -0.00007 0.00005 0.00011 0.00015 2.01249 A9 1.93265 0.00004 -0.00087 -0.00028 -0.00115 1.93150 A10 1.89211 -0.00044 0.00044 -0.00017 0.00026 1.89237 A11 1.80584 0.00048 0.00032 0.00009 0.00042 1.80626 A12 1.91677 0.00000 0.00050 0.00009 0.00059 1.91737 A13 1.97225 0.00005 -0.00006 0.00014 0.00009 1.97234 A14 1.93438 -0.00004 -0.00021 0.00001 -0.00020 1.93418 A15 1.93157 -0.00002 0.00008 -0.00002 0.00006 1.93163 A16 1.86800 -0.00001 0.00003 0.00001 0.00004 1.86804 A17 1.87287 -0.00001 0.00003 -0.00014 -0.00011 1.87275 A18 1.88084 0.00003 0.00014 -0.00001 0.00013 1.88097 A19 1.92476 0.00001 -0.00044 -0.00003 -0.00047 1.92430 A20 1.92197 0.00000 -0.00056 0.00003 -0.00053 1.92144 A21 1.89260 -0.00001 0.00080 0.00008 0.00088 1.89348 A22 1.91143 -0.00005 -0.00033 -0.00014 -0.00047 1.91097 A23 1.92253 0.00002 0.00025 0.00009 0.00035 1.92288 A24 1.89016 0.00004 0.00031 -0.00004 0.00027 1.89043 A25 1.94733 -0.00004 0.00002 -0.00005 -0.00004 1.94729 A26 1.92554 -0.00003 -0.00033 -0.00008 -0.00041 1.92513 A27 1.95771 0.00006 0.00044 0.00008 0.00052 1.95823 A28 1.87738 0.00002 -0.00006 0.00005 -0.00001 1.87737 A29 1.88090 -0.00001 -0.00002 -0.00002 -0.00004 1.88087 A30 1.87140 0.00001 -0.00006 0.00002 -0.00005 1.87136 A31 1.92537 0.00001 0.00025 -0.00007 0.00019 1.92556 A32 1.95081 0.00005 0.00016 0.00006 0.00022 1.95103 A33 1.95691 -0.00002 -0.00038 0.00011 -0.00028 1.95664 A34 1.87477 -0.00001 0.00003 0.00002 0.00005 1.87482 A35 1.87667 -0.00001 0.00001 -0.00003 -0.00003 1.87664 A36 1.87562 -0.00002 -0.00006 -0.00009 -0.00016 1.87546 A37 2.10208 -0.00005 0.00019 -0.00005 0.00014 2.10222 A38 2.13512 0.00005 -0.00006 0.00005 -0.00001 2.13511 A39 2.04598 0.00001 -0.00013 0.00000 -0.00013 2.04584 A40 2.12277 -0.00001 0.00008 -0.00002 0.00007 2.12284 A41 2.09184 0.00000 -0.00008 0.00001 -0.00008 2.09176 A42 2.06857 0.00002 0.00000 0.00001 0.00001 2.06858 A43 2.09368 0.00000 0.00005 0.00000 0.00005 2.09374 A44 2.09389 0.00000 -0.00010 0.00001 -0.00009 2.09380 A45 2.09561 0.00000 0.00006 -0.00002 0.00004 2.09565 A46 2.08764 0.00000 -0.00010 0.00001 -0.00009 2.08755 A47 2.09744 0.00000 0.00009 0.00000 0.00009 2.09753 A48 2.09811 0.00000 0.00001 -0.00001 0.00000 2.09811 A49 2.09504 0.00000 0.00003 -0.00001 0.00003 2.09507 A50 2.09558 0.00000 0.00006 -0.00003 0.00003 2.09562 A51 2.09256 0.00000 -0.00009 0.00003 -0.00006 2.09250 A52 2.12126 0.00001 0.00007 0.00001 0.00008 2.12134 A53 2.09095 -0.00001 0.00014 -0.00003 0.00011 2.09106 A54 2.07097 0.00000 -0.00021 0.00002 -0.00019 2.07078 A55 1.95597 0.00001 0.00005 -0.00010 -0.00005 1.95592 A56 1.92123 -0.00002 0.00001 -0.00009 -0.00008 1.92115 A57 1.96426 -0.00001 -0.00018 0.00024 0.00006 1.96432 A58 1.86316 -0.00001 0.00008 -0.00017 -0.00009 1.86307 A59 1.87790 0.00002 -0.00004 0.00016 0.00012 1.87802 A60 1.87671 0.00001 0.00009 -0.00005 0.00004 1.87675 D1 -0.09088 0.00028 0.00020 -0.00085 -0.00065 -0.09153 D2 3.07540 -0.00035 0.00064 -0.00073 -0.00009 3.07531 D3 3.08934 0.00029 0.00008 -0.00034 -0.00026 3.08908 D4 -0.02757 -0.00033 0.00052 -0.00021 0.00031 -0.02726 D5 1.62443 0.00003 -0.00014 0.00312 0.00299 1.62742 D6 -2.58808 0.00000 0.00000 0.00279 0.00279 -2.58529 D7 -0.49494 0.00000 0.00001 0.00281 0.00282 -0.49212 D8 -1.55523 0.00002 -0.00003 0.00262 0.00259 -1.55264 D9 0.51544 -0.00001 0.00011 0.00229 0.00240 0.51783 D10 2.60857 -0.00001 0.00012 0.00231 0.00242 2.61100 D11 1.48353 -0.00125 0.00000 0.00000 0.00000 1.48353 D12 -0.64048 -0.00065 -0.00030 0.00002 -0.00027 -0.64075 D13 -2.82997 -0.00064 -0.00029 0.00006 -0.00023 -2.83020 D14 -1.68292 -0.00062 -0.00044 -0.00013 -0.00057 -1.68349 D15 2.47625 -0.00003 -0.00074 -0.00011 -0.00084 2.47541 D16 0.28677 -0.00001 -0.00073 -0.00007 -0.00080 0.28596 D17 1.17087 -0.00012 -0.00259 0.00007 -0.00252 1.16835 D18 -3.01570 -0.00012 -0.00274 0.00019 -0.00255 -3.01825 D19 -0.93000 -0.00012 -0.00265 0.00017 -0.00248 -0.93247 D20 -0.95310 0.00022 -0.00244 -0.00009 -0.00253 -0.95563 D21 1.14351 0.00022 -0.00259 0.00003 -0.00256 1.14096 D22 -3.05397 0.00022 -0.00249 0.00001 -0.00248 -3.05645 D23 -2.91466 -0.00012 -0.00330 -0.00015 -0.00346 -2.91812 D24 -0.81805 -0.00012 -0.00345 -0.00004 -0.00349 -0.82153 D25 1.26766 -0.00012 -0.00336 -0.00006 -0.00341 1.26425 D26 1.18552 -0.00017 -0.00428 -0.00176 -0.00604 1.17948 D27 -0.92593 -0.00011 -0.00322 -0.00159 -0.00481 -0.93074 D28 -2.99125 -0.00014 -0.00374 -0.00161 -0.00535 -2.99660 D29 -3.07372 0.00015 -0.00496 -0.00164 -0.00660 -3.08033 D30 1.09801 0.00021 -0.00389 -0.00148 -0.00537 1.09264 D31 -0.96731 0.00017 -0.00441 -0.00150 -0.00591 -0.97322 D32 -1.05675 -0.00011 -0.00407 -0.00175 -0.00582 -1.06258 D33 3.11498 -0.00005 -0.00300 -0.00159 -0.00459 3.11039 D34 1.04966 -0.00009 -0.00353 -0.00161 -0.00513 1.04453 D35 -3.13715 0.00002 0.00310 -0.00068 0.00241 -3.13473 D36 -1.05134 0.00000 0.00281 -0.00071 0.00211 -1.04923 D37 1.03372 0.00002 0.00280 -0.00068 0.00212 1.03583 D38 -1.01941 -0.00001 0.00190 -0.00075 0.00115 -1.01826 D39 1.06640 -0.00003 0.00162 -0.00077 0.00085 1.06724 D40 -3.13173 0.00000 0.00160 -0.00075 0.00085 -3.13088 D41 1.05765 0.00001 0.00222 -0.00082 0.00140 1.05905 D42 -3.13973 0.00000 0.00194 -0.00085 0.00110 -3.13864 D43 -1.05468 0.00002 0.00193 -0.00082 0.00111 -1.05357 D44 -3.08073 -0.00002 -0.00180 0.00063 -0.00117 -3.08190 D45 -0.99604 0.00000 -0.00149 0.00065 -0.00084 -0.99688 D46 1.11138 -0.00001 -0.00172 0.00064 -0.00108 1.11030 D47 1.08304 0.00000 -0.00067 0.00073 0.00005 1.08309 D48 -3.11546 0.00002 -0.00036 0.00074 0.00038 -3.11508 D49 -1.00804 0.00001 -0.00060 0.00074 0.00014 -1.00790 D50 -1.01391 -0.00002 -0.00097 0.00072 -0.00025 -1.01416 D51 1.07078 0.00001 -0.00066 0.00074 0.00007 1.07085 D52 -3.10498 0.00000 -0.00090 0.00074 -0.00016 -3.10515 D53 1.19350 0.00000 0.00134 0.00093 0.00227 1.19576 D54 -1.94342 0.00001 0.00217 0.00097 0.00314 -1.94028 D55 -2.98189 0.00001 0.00145 0.00101 0.00245 -2.97944 D56 0.16438 0.00002 0.00228 0.00105 0.00333 0.16771 D57 -0.89189 -0.00001 0.00138 0.00087 0.00225 -0.88964 D58 2.25438 -0.00001 0.00222 0.00091 0.00313 2.25750 D59 -3.13588 0.00001 0.00096 0.00032 0.00128 -3.13460 D60 0.00904 0.00002 0.00141 0.00009 0.00149 0.01054 D61 0.00127 0.00000 0.00017 0.00028 0.00045 0.00171 D62 -3.13699 0.00001 0.00062 0.00005 0.00066 -3.13633 D63 3.13648 -0.00001 -0.00106 -0.00007 -0.00113 3.13535 D64 -0.00753 -0.00002 -0.00116 -0.00039 -0.00155 -0.00908 D65 -0.00058 0.00000 -0.00026 -0.00003 -0.00029 -0.00086 D66 3.13860 -0.00001 -0.00035 -0.00035 -0.00071 3.13789 D67 -0.00097 0.00000 0.00018 -0.00032 -0.00014 -0.00111 D68 -3.14083 0.00000 0.00002 -0.00016 -0.00014 -3.14097 D69 3.13733 -0.00001 -0.00026 -0.00009 -0.00035 3.13698 D70 -0.00252 -0.00001 -0.00042 0.00006 -0.00035 -0.00288 D71 -0.00006 -0.00001 -0.00045 0.00010 -0.00034 -0.00040 D72 -3.14042 0.00000 -0.00029 0.00013 -0.00016 -3.14058 D73 3.13980 -0.00001 -0.00029 -0.00005 -0.00034 3.13945 D74 -0.00057 0.00000 -0.00014 -0.00002 -0.00016 -0.00072 D75 0.00073 0.00001 0.00036 0.00014 0.00050 0.00123 D76 -3.14009 0.00001 0.00041 0.00005 0.00045 -3.13964 D77 3.14110 0.00000 0.00021 0.00011 0.00032 3.14141 D78 0.00027 0.00000 0.00025 0.00002 0.00027 0.00054 D79 -0.00041 0.00000 -0.00001 -0.00017 -0.00018 -0.00059 D80 -3.13961 0.00000 0.00009 0.00015 0.00024 -3.13937 D81 3.14041 0.00000 -0.00005 -0.00009 -0.00014 3.14028 D82 0.00121 0.00000 0.00005 0.00024 0.00028 0.00150 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.023585 0.001800 NO RMS Displacement 0.004873 0.001200 NO Predicted change in Energy=-3.996715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058680 0.013925 -0.159879 2 6 0 0.448026 0.817768 0.840665 3 6 0 1.480912 0.592755 1.935876 4 1 0 2.475275 0.864576 1.538430 5 6 0 1.553438 -0.848279 2.489580 6 1 0 1.919287 -1.570454 1.754808 7 1 0 2.226227 -0.900343 3.353458 8 1 0 0.563397 -1.187937 2.815561 9 14 0 1.219962 1.836147 3.381448 10 6 0 -0.405567 1.466063 4.278951 11 1 0 -0.579369 2.167238 5.103624 12 1 0 -1.251089 1.553706 3.586309 13 1 0 -0.428601 0.451308 4.692326 14 6 0 1.185033 3.611856 2.715263 15 1 0 1.097499 4.327049 3.541712 16 1 0 2.100431 3.857757 2.163918 17 1 0 0.338662 3.782540 2.040077 18 6 0 2.679691 1.678498 4.580979 19 6 0 3.968779 2.094970 4.195207 20 6 0 5.061768 1.982660 5.054905 21 6 0 4.891314 1.447626 6.333523 22 6 0 3.624863 1.028799 6.742252 23 6 0 2.536340 1.144102 5.874415 24 1 0 1.558875 0.812535 6.217127 25 1 0 3.483256 0.612795 7.736813 26 1 0 5.740353 1.359355 7.006636 27 1 0 6.045061 2.313282 4.729282 28 1 0 4.127496 2.519539 3.205201 29 6 0 0.602022 -1.329966 -0.575172 30 1 0 0.054152 -2.159509 -0.106649 31 1 0 0.501793 -1.457631 -1.659314 32 1 0 1.659688 -1.449719 -0.325906 33 1 0 -0.746124 0.390113 -0.793045 34 1 0 -0.076946 1.773525 0.883078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341209 0.000000 3 C 2.598072 1.522161 0.000000 4 H 3.073726 2.144483 1.104812 0.000000 5 C 3.161856 2.591635 1.545454 2.165258 0.000000 6 H 3.104535 2.950232 2.214595 2.507052 1.093285 7 H 4.228200 3.525342 2.189606 2.543873 1.096193 8 H 3.248454 2.817158 2.187817 3.082069 1.096272 9 Si 4.148502 2.844040 1.924525 2.432381 2.848294 10 C 4.693340 3.601489 3.132326 4.021380 3.520757 11 H 5.722615 4.587966 4.093700 4.872206 4.524979 12 H 4.256800 3.311670 3.333344 4.307493 3.851976 13 H 4.896185 3.967122 3.356227 4.307011 3.235659 14 C 4.741331 3.444448 3.132085 3.255336 4.481011 15 H 5.777886 4.475771 4.082973 4.230855 5.300838 16 H 4.933947 3.704454 3.331073 3.080727 4.748898 17 H 4.372717 3.200066 3.389738 3.651203 4.808557 18 C 5.667119 4.439723 3.100399 3.156163 3.467996 19 C 6.211795 5.027912 3.681128 3.286775 4.172019 20 C 7.490046 6.356368 4.948000 4.506180 5.186857 21 C 8.220348 7.093026 5.630359 5.400936 5.584665 22 C 7.834989 6.705637 5.280900 5.331819 5.089149 23 C 6.620332 5.459504 4.114608 4.345415 4.048800 24 H 6.599589 5.490024 4.287597 4.767883 4.080801 25 H 8.628100 7.537340 6.136828 6.284853 5.778615 26 H 9.243946 8.143786 6.666567 6.388022 6.542759 27 H 8.063975 6.977442 5.620923 5.002365 5.931812 28 H 5.844410 4.693140 3.511138 2.871735 4.298847 29 C 1.507890 2.577027 3.282479 3.576647 3.244984 30 H 2.174090 3.149082 3.712481 4.208707 3.272246 31 H 2.147122 3.380862 4.253017 4.417334 4.323262 32 H 2.175557 2.823209 3.052756 3.081703 2.880969 33 H 1.090929 2.068306 3.528139 4.004785 4.194905 34 H 2.049963 1.091268 2.220253 2.787384 3.480353 6 7 8 9 10 6 H 0.000000 7 H 1.760381 0.000000 8 H 1.763506 1.771171 0.000000 9 Si 3.839263 2.915773 3.145853 0.000000 10 C 4.582213 3.658245 3.181842 1.893362 0.000000 11 H 5.606086 4.510489 4.218809 2.512589 1.096330 12 H 4.813113 4.262429 3.376836 2.495563 1.096513 13 H 4.269556 3.266135 2.682057 2.520702 1.095964 14 C 5.321460 4.674539 4.840920 1.896883 3.095085 15 H 6.216825 5.351178 5.588170 2.499056 3.314811 16 H 5.446619 4.906154 5.314710 2.518832 4.058767 17 H 5.588765 5.217017 5.035626 2.522779 3.306433 18 C 4.372774 2.891861 3.976412 1.895926 3.107276 19 C 4.857087 3.566080 4.927223 2.878400 4.420118 20 C 5.778447 4.387132 5.941607 4.193018 5.546236 21 C 6.237498 4.636425 6.168721 4.726999 5.681422 22 C 5.877049 4.142668 5.450266 4.210744 4.743777 23 C 4.971995 3.260545 4.322904 2.902871 3.362139 24 H 5.071571 3.402927 4.069830 3.033763 2.835958 25 H 6.557207 4.804531 5.998911 5.058487 5.273312 26 H 7.125029 5.549868 7.131247 5.814057 6.724879 27 H 6.399446 5.177235 6.780081 5.032483 6.521593 28 H 4.869073 3.915661 5.157519 2.991963 4.776130 29 C 2.687346 4.272792 3.393926 5.104994 5.691707 30 H 2.700136 4.275014 3.121313 5.430580 5.708731 31 H 3.698411 5.330302 4.483418 6.064159 6.680889 32 H 2.100318 3.763043 3.337543 4.973404 5.828531 33 H 4.176097 5.262474 4.150557 4.835587 5.196036 34 H 3.990871 4.307778 3.593715 2.815625 3.425562 11 12 13 14 15 11 H 0.000000 12 H 1.769145 0.000000 13 H 1.770964 1.764948 0.000000 14 C 3.302167 3.305962 4.062222 0.000000 15 H 3.149007 3.634458 4.321373 1.096441 0.000000 16 H 4.322159 4.308657 4.938901 1.096541 1.767604 17 H 3.582919 3.144176 4.326688 1.096063 1.768398 18 C 3.336690 4.056596 3.343631 3.074536 3.255493 19 C 4.638545 5.283062 4.720773 3.498631 3.695062 20 C 5.644366 6.495609 5.711449 4.812201 4.847818 21 C 5.653218 6.729602 5.655764 5.613574 5.520717 22 C 4.653678 5.831845 4.578893 5.370437 5.244949 23 C 3.368764 4.443852 3.266216 4.230376 4.200348 24 H 2.765357 3.920005 2.530922 4.498778 4.441005 25 H 5.084771 6.366005 4.959597 6.284279 6.089860 26 H 6.649288 7.785671 6.651058 6.651360 6.509148 27 H 6.636606 7.424091 6.736216 5.418711 5.472106 28 H 5.087506 5.477888 5.219879 3.176679 3.544181 29 C 6.773098 5.391430 5.655232 5.965607 7.013990 30 H 6.802135 5.397181 5.484485 6.523092 7.514956 31 H 7.748931 6.297405 6.697239 6.730783 7.801799 32 H 6.897504 5.727007 5.758255 5.923981 6.974639 33 H 6.160900 4.559351 5.494894 5.139769 6.139099 34 H 4.268542 2.955400 4.047503 2.885992 3.868868 16 17 18 19 20 16 H 0.000000 17 H 1.767717 0.000000 18 C 3.305586 4.045194 0.000000 19 C 3.274795 4.546452 1.408551 0.000000 20 C 4.543491 5.885277 2.447736 1.395106 0.000000 21 C 5.566270 6.679232 2.831252 2.417130 1.396488 22 C 5.593572 6.363385 2.446745 2.782524 2.412817 23 C 4.617546 5.147164 1.406807 2.403283 2.784343 24 H 5.098545 5.268549 2.164047 3.397122 3.871719 25 H 6.595388 7.237995 3.426475 3.869826 3.400127 26 H 6.553089 7.727665 3.918331 3.403489 2.158296 27 H 4.952434 6.477154 3.427923 2.154957 1.087293 28 H 2.642744 4.160283 2.167085 1.088835 2.140679 29 C 6.054776 5.748617 6.320875 6.769177 7.909526 30 H 6.749091 6.324344 6.602849 7.206307 8.299122 31 H 6.739889 6.416502 7.315723 7.675701 8.815312 32 H 5.879012 5.892328 5.907933 6.191702 7.232462 33 H 5.373180 4.551033 6.502021 7.072447 8.394423 34 H 3.274988 2.355317 4.613301 5.238455 6.622255 21 22 23 24 25 21 C 0.000000 22 C 1.395125 0.000000 23 C 2.418432 1.396896 0.000000 24 H 3.394413 2.142623 1.087578 0.000000 25 H 2.156107 1.087319 2.155798 2.460200 0.000000 26 H 1.087079 2.157421 3.404991 4.290349 2.486966 27 H 2.157332 3.399898 3.871619 4.959010 4.301133 28 H 3.393937 3.871134 3.398281 4.310844 4.958450 29 C 8.593201 8.261116 7.173547 7.186182 9.009158 30 H 8.825269 8.356000 7.269679 7.147544 8.998018 31 H 9.570468 9.301732 8.225902 8.264950 10.072884 32 H 7.948962 7.743631 6.777935 6.923817 8.519789 33 H 9.148060 8.734652 7.469812 7.391480 9.523430 34 H 7.382219 6.970504 5.669116 5.661404 7.809995 26 27 28 29 30 26 H 0.000000 27 H 2.487804 0.000000 28 H 4.289318 2.458133 0.000000 29 C 9.545612 8.428354 6.445066 0.000000 30 H 9.762895 8.904104 7.032352 1.099008 0.000000 31 H 10.510786 9.260764 7.254455 1.096224 1.761755 32 H 8.849231 7.677668 5.857798 1.093221 1.769073 33 H 10.190625 8.961855 6.653766 2.196277 2.759013 34 H 8.456386 7.250075 4.860671 3.495590 4.057771 31 32 33 34 31 H 0.000000 32 H 1.766002 0.000000 33 H 2.392044 3.064495 0.000000 34 H 4.151996 3.855755 2.273987 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0623675 0.3181603 0.2983175 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9013744126 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000040 -0.000159 0.000371 Rot= 1.000000 0.000063 0.000042 0.000110 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) = -796.931714816 A.U. after 9 cycles NFock= 9 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 0.001102064 0.000633052 -0.000994443 2 6 -0.001771161 -0.001424815 0.001370319 3 6 0.000490528 0.002259701 0.000099146 4 1 0.000227573 -0.001554052 -0.000496441 5 6 0.000038099 -0.000003129 -0.000018072 6 1 -0.000020616 -0.000009206 0.000028650 7 1 0.000011484 0.000017029 -0.000002315 8 1 -0.000005984 0.000008339 -0.000003515 9 14 -0.000008098 0.000023677 0.000039751 10 6 -0.000045320 -0.000025403 -0.000059947 11 1 0.000019567 0.000013627 0.000009783 12 1 0.000021405 0.000005930 -0.000001010 13 1 -0.000001479 0.000018780 0.000023391 14 6 0.000030261 -0.000024972 0.000005166 15 1 -0.000020318 0.000005286 -0.000005805 16 1 -0.000021651 0.000015602 -0.000012918 17 1 -0.000007042 -0.000005121 -0.000007008 18 6 -0.000059193 -0.000057593 0.000094529 19 6 0.000024293 0.000011290 -0.000066735 20 6 0.000001293 0.000002262 -0.000004604 21 6 -0.000020315 0.000007022 0.000004498 22 6 0.000001308 -0.000003921 -0.000001038 23 6 0.000024034 0.000016207 -0.000008118 24 1 -0.000016791 -0.000002249 -0.000019160 25 1 0.000001905 0.000006304 -0.000001059 26 1 -0.000000232 0.000005388 0.000001191 27 1 0.000000129 0.000005205 0.000003613 28 1 -0.000005095 0.000007245 -0.000006307 29 6 0.000107585 0.000033126 0.000040689 30 1 -0.000026600 -0.000018213 -0.000016319 31 1 -0.000011126 -0.000002638 -0.000003589 32 1 -0.000042497 0.000016039 -0.000009395 33 1 -0.000006578 -0.000004912 0.000031996 34 1 -0.000011429 0.000025111 -0.000014923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259701 RMS 0.000417505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264502 RMS 0.000153478 Search for a local minimum. Step number 15 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.57D-06 DEPred=-4.00D-07 R= 3.93D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.2374D+00 6.5979D-02 Trust test= 3.93D+00 RLast= 2.20D-02 DXMaxT set to 7.36D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00054 0.00098 0.00124 0.00135 0.00211 Eigenvalues --- 0.00293 0.01094 0.01404 0.01991 0.02035 Eigenvalues --- 0.02081 0.02127 0.02144 0.02160 0.02226 Eigenvalues --- 0.02295 0.02479 0.02715 0.03097 0.03222 Eigenvalues --- 0.03384 0.04026 0.04502 0.04877 0.05263 Eigenvalues --- 0.05300 0.05353 0.05571 0.05663 0.06066 Eigenvalues --- 0.06889 0.07162 0.09354 0.09571 0.12986 Eigenvalues --- 0.13451 0.13819 0.14016 0.14753 0.15287 Eigenvalues --- 0.15838 0.15926 0.15969 0.15999 0.16003 Eigenvalues --- 0.16019 0.16025 0.16057 0.16206 0.16381 Eigenvalues --- 0.16498 0.16637 0.17066 0.17383 0.17961 Eigenvalues --- 0.18786 0.19750 0.20030 0.20064 0.20638 Eigenvalues --- 0.22002 0.22075 0.22490 0.25475 0.28919 Eigenvalues --- 0.30411 0.32536 0.33598 0.33773 0.33837 Eigenvalues --- 0.33955 0.34080 0.34091 0.34102 0.34152 Eigenvalues --- 0.34199 0.34243 0.34390 0.34565 0.34605 Eigenvalues --- 0.34827 0.34923 0.35116 0.35129 0.35136 Eigenvalues --- 0.35152 0.35243 0.41179 0.41383 0.44124 Eigenvalues --- 0.45493 0.46069 0.46320 0.49002 0.61003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 RFO step: Lambda=-3.18181266D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83803 -0.49266 -0.81045 0.04197 0.42311 Iteration 1 RMS(Cart)= 0.00502583 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53452 -0.00001 -0.00002 0.00001 -0.00001 2.53451 R2 2.84950 -0.00003 -0.00017 -0.00006 -0.00023 2.84927 R3 2.06156 -0.00001 -0.00001 0.00001 0.00000 2.06155 R4 2.87647 0.00007 0.00024 -0.00003 0.00021 2.87668 R5 2.06220 0.00003 0.00012 -0.00002 0.00010 2.06230 R6 2.08779 0.00000 -0.00003 -0.00002 -0.00005 2.08774 R7 2.92048 -0.00001 -0.00009 0.00001 -0.00008 2.92040 R8 3.63682 0.00000 0.00008 0.00011 0.00019 3.63702 R9 2.06601 -0.00002 -0.00002 -0.00001 -0.00003 2.06598 R10 2.07150 0.00000 -0.00003 0.00002 -0.00002 2.07149 R11 2.07165 0.00000 0.00001 0.00002 0.00003 2.07168 R12 3.57793 -0.00001 0.00006 -0.00001 0.00005 3.57798 R13 3.58459 0.00000 0.00004 -0.00002 0.00002 3.58461 R14 3.58278 -0.00003 -0.00018 0.00004 -0.00014 3.58264 R15 2.07176 0.00001 0.00003 0.00000 0.00003 2.07180 R16 2.07211 -0.00002 -0.00002 -0.00002 -0.00004 2.07207 R17 2.07107 -0.00001 -0.00002 0.00000 -0.00002 2.07105 R18 2.07197 0.00000 0.00001 0.00000 0.00001 2.07198 R19 2.07216 -0.00001 -0.00002 0.00000 -0.00003 2.07213 R20 2.07126 0.00001 0.00001 0.00000 0.00001 2.07127 R21 2.66178 0.00003 0.00001 0.00002 0.00003 2.66180 R22 2.65848 -0.00004 0.00001 -0.00002 -0.00001 2.65847 R23 2.63637 0.00000 0.00004 -0.00002 0.00002 2.63639 R24 2.05760 0.00001 -0.00002 -0.00001 -0.00003 2.05757 R25 2.63898 0.00001 -0.00004 0.00002 -0.00002 2.63895 R26 2.05469 0.00000 0.00000 0.00000 0.00001 2.05469 R27 2.63640 0.00000 0.00006 -0.00002 0.00004 2.63644 R28 2.05428 0.00000 -0.00001 0.00001 0.00000 2.05428 R29 2.63975 -0.00001 -0.00006 0.00001 -0.00004 2.63971 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05522 0.00001 0.00005 -0.00001 0.00004 2.05526 R32 2.07682 0.00002 0.00006 0.00000 0.00006 2.07688 R33 2.07156 0.00001 0.00006 0.00004 0.00010 2.07166 R34 2.06589 -0.00005 -0.00013 -0.00009 -0.00022 2.06567 A1 2.25882 0.00000 0.00006 0.00002 0.00007 2.25890 A2 2.02690 -0.00002 -0.00009 0.00001 -0.00008 2.02682 A3 1.99688 0.00002 0.00002 -0.00003 -0.00001 1.99686 A4 2.27201 0.00011 0.00051 -0.00001 0.00051 2.27251 A5 1.99793 -0.00005 -0.00034 0.00000 -0.00034 1.99758 A6 2.01301 -0.00005 -0.00020 0.00001 -0.00019 2.01282 A7 1.89180 0.00004 0.00010 0.00024 0.00034 1.89214 A8 2.01249 -0.00009 0.00012 -0.00006 0.00006 2.01255 A9 1.93150 0.00010 -0.00113 -0.00005 -0.00118 1.93032 A10 1.89237 -0.00043 0.00045 -0.00016 0.00028 1.89266 A11 1.80626 0.00047 0.00018 0.00028 0.00046 1.80672 A12 1.91737 -0.00003 0.00033 -0.00021 0.00012 1.91748 A13 1.97234 0.00005 0.00018 0.00013 0.00031 1.97264 A14 1.93418 -0.00003 -0.00023 -0.00002 -0.00025 1.93393 A15 1.93163 -0.00002 -0.00001 -0.00008 -0.00009 1.93154 A16 1.86804 0.00000 0.00009 -0.00002 0.00007 1.86812 A17 1.87275 -0.00001 -0.00014 -0.00001 -0.00015 1.87260 A18 1.88097 0.00002 0.00011 0.00000 0.00011 1.88108 A19 1.92430 0.00003 -0.00021 0.00010 -0.00011 1.92419 A20 1.92144 0.00000 -0.00045 -0.00003 -0.00048 1.92096 A21 1.89348 -0.00003 0.00038 0.00008 0.00046 1.89394 A22 1.91097 -0.00004 -0.00054 -0.00011 -0.00066 1.91031 A23 1.92288 0.00001 0.00036 -0.00003 0.00033 1.92321 A24 1.89043 0.00004 0.00048 -0.00001 0.00047 1.89090 A25 1.94729 -0.00004 -0.00024 -0.00021 -0.00044 1.94685 A26 1.92513 -0.00002 -0.00038 0.00009 -0.00028 1.92485 A27 1.95823 0.00003 0.00062 0.00009 0.00071 1.95895 A28 1.87737 0.00002 -0.00001 0.00007 0.00006 1.87743 A29 1.88087 0.00000 -0.00008 -0.00003 -0.00011 1.88075 A30 1.87136 0.00001 0.00007 -0.00001 0.00006 1.87142 A31 1.92556 0.00001 0.00021 0.00002 0.00023 1.92579 A32 1.95103 0.00004 0.00023 0.00020 0.00043 1.95146 A33 1.95664 -0.00002 -0.00032 -0.00015 -0.00047 1.95617 A34 1.87482 -0.00001 0.00007 0.00003 0.00010 1.87492 A35 1.87664 0.00000 -0.00007 -0.00004 -0.00011 1.87653 A36 1.87546 -0.00001 -0.00013 -0.00006 -0.00019 1.87527 A37 2.10222 -0.00007 0.00000 -0.00013 -0.00013 2.10210 A38 2.13511 0.00003 0.00001 0.00008 0.00009 2.13520 A39 2.04584 0.00003 -0.00001 0.00004 0.00003 2.04588 A40 2.12284 -0.00003 -0.00003 -0.00003 -0.00006 2.12278 A41 2.09176 0.00001 -0.00001 -0.00001 -0.00002 2.09174 A42 2.06858 0.00002 0.00004 0.00004 0.00007 2.06866 A43 2.09374 -0.00001 0.00003 -0.00001 0.00002 2.09376 A44 2.09380 0.00001 -0.00007 0.00006 -0.00001 2.09379 A45 2.09565 0.00000 0.00003 -0.00004 -0.00001 2.09564 A46 2.08755 0.00002 -0.00002 0.00004 0.00001 2.08756 A47 2.09753 -0.00001 0.00004 -0.00004 0.00001 2.09753 A48 2.09811 -0.00001 -0.00002 0.00000 -0.00002 2.09809 A49 2.09507 -0.00001 0.00000 -0.00002 -0.00002 2.09505 A50 2.09562 0.00000 0.00003 -0.00001 0.00002 2.09563 A51 2.09250 0.00001 -0.00002 0.00003 0.00001 2.09250 A52 2.12134 -0.00001 0.00003 -0.00002 0.00001 2.12134 A53 2.09106 -0.00002 0.00000 -0.00004 -0.00004 2.09102 A54 2.07078 0.00003 -0.00003 0.00006 0.00004 2.07082 A55 1.95592 0.00001 -0.00010 0.00004 -0.00006 1.95586 A56 1.92115 -0.00002 -0.00017 -0.00011 -0.00027 1.92087 A57 1.96432 -0.00001 0.00013 0.00000 0.00013 1.96445 A58 1.86307 -0.00001 -0.00021 -0.00009 -0.00030 1.86277 A59 1.87802 0.00002 0.00025 0.00014 0.00039 1.87841 A60 1.87675 0.00001 0.00009 0.00002 0.00011 1.87685 D1 -0.09153 0.00029 -0.00125 -0.00080 -0.00205 -0.09358 D2 3.07531 -0.00035 -0.00011 -0.00060 -0.00071 3.07461 D3 3.08908 0.00029 -0.00073 -0.00057 -0.00130 3.08778 D4 -0.02726 -0.00034 0.00041 -0.00037 0.00004 -0.02722 D5 1.62742 0.00002 0.00631 0.00288 0.00919 1.63661 D6 -2.58529 0.00000 0.00588 0.00271 0.00860 -2.57669 D7 -0.49212 0.00000 0.00597 0.00266 0.00863 -0.48349 D8 -1.55264 0.00002 0.00580 0.00265 0.00845 -1.54419 D9 0.51783 -0.00001 0.00537 0.00249 0.00786 0.52569 D10 2.61100 -0.00001 0.00545 0.00244 0.00789 2.61889 D11 1.48353 -0.00126 0.00000 0.00000 0.00000 1.48353 D12 -0.64075 -0.00067 -0.00074 0.00007 -0.00067 -0.64142 D13 -2.83020 -0.00064 -0.00032 0.00044 0.00012 -2.83008 D14 -1.68349 -0.00063 -0.00115 -0.00020 -0.00135 -1.68484 D15 2.47541 -0.00003 -0.00189 -0.00013 -0.00202 2.47339 D16 0.28596 0.00000 -0.00147 0.00024 -0.00123 0.28473 D17 1.16835 -0.00013 -0.00203 -0.00032 -0.00235 1.16599 D18 -3.01825 -0.00013 -0.00195 -0.00028 -0.00223 -3.02048 D19 -0.93247 -0.00013 -0.00197 -0.00034 -0.00231 -0.93478 D20 -0.95563 0.00021 -0.00258 -0.00047 -0.00305 -0.95868 D21 1.14096 0.00022 -0.00251 -0.00042 -0.00293 1.13803 D22 -3.05645 0.00021 -0.00252 -0.00049 -0.00301 -3.05946 D23 -2.91812 -0.00010 -0.00320 -0.00061 -0.00380 -2.92192 D24 -0.82153 -0.00009 -0.00312 -0.00056 -0.00368 -0.82522 D25 1.26425 -0.00010 -0.00313 -0.00063 -0.00376 1.26049 D26 1.17948 -0.00016 -0.00516 0.00003 -0.00513 1.17435 D27 -0.93074 -0.00012 -0.00406 0.00012 -0.00393 -0.93468 D28 -2.99660 -0.00015 -0.00461 0.00010 -0.00451 -3.00110 D29 -3.08033 0.00018 -0.00546 0.00044 -0.00503 -3.08535 D30 1.09264 0.00021 -0.00436 0.00053 -0.00383 1.08881 D31 -0.97322 0.00019 -0.00491 0.00051 -0.00440 -0.97762 D32 -1.06258 -0.00009 -0.00471 0.00030 -0.00441 -1.06699 D33 3.11039 -0.00005 -0.00361 0.00040 -0.00321 3.10718 D34 1.04453 -0.00008 -0.00416 0.00037 -0.00378 1.04075 D35 -3.13473 0.00000 0.00334 -0.00097 0.00237 -3.13237 D36 -1.04923 -0.00001 0.00292 -0.00095 0.00197 -1.04726 D37 1.03583 0.00001 0.00317 -0.00084 0.00233 1.03816 D38 -1.01826 -0.00001 0.00229 -0.00101 0.00128 -1.01698 D39 1.06724 -0.00002 0.00188 -0.00099 0.00089 1.06813 D40 -3.13088 0.00000 0.00212 -0.00088 0.00124 -3.12964 D41 1.05905 0.00002 0.00276 -0.00111 0.00166 1.06070 D42 -3.13864 0.00001 0.00235 -0.00109 0.00126 -3.13737 D43 -1.05357 0.00003 0.00260 -0.00098 0.00161 -1.05196 D44 -3.08190 -0.00001 -0.00169 -0.00043 -0.00212 -3.08402 D45 -0.99688 0.00001 -0.00130 -0.00025 -0.00156 -0.99844 D46 1.11030 0.00001 -0.00153 -0.00030 -0.00183 1.10848 D47 1.08309 -0.00001 -0.00079 -0.00047 -0.00126 1.08183 D48 -3.11508 0.00001 -0.00041 -0.00029 -0.00069 -3.11578 D49 -1.00790 0.00000 -0.00063 -0.00033 -0.00097 -1.00886 D50 -1.01416 -0.00002 -0.00120 -0.00036 -0.00155 -1.01572 D51 1.07085 0.00000 -0.00081 -0.00018 -0.00099 1.06986 D52 -3.10515 -0.00001 -0.00104 -0.00022 -0.00126 -3.10641 D53 1.19576 -0.00001 -0.00041 0.00483 0.00443 1.20019 D54 -1.94028 0.00000 0.00045 0.00484 0.00529 -1.93499 D55 -2.97944 0.00001 -0.00020 0.00499 0.00478 -2.97465 D56 0.16771 0.00002 0.00065 0.00499 0.00564 0.17335 D57 -0.88964 -0.00001 -0.00036 0.00483 0.00447 -0.88517 D58 2.25750 0.00000 0.00050 0.00483 0.00533 2.26283 D59 -3.13460 0.00000 0.00091 -0.00005 0.00086 -3.13375 D60 0.01054 0.00001 0.00110 0.00001 0.00111 0.01165 D61 0.00171 -0.00001 0.00010 -0.00006 0.00004 0.00175 D62 -3.13633 0.00000 0.00029 0.00001 0.00030 -3.13603 D63 3.13535 0.00000 -0.00087 -0.00006 -0.00092 3.13443 D64 -0.00908 0.00000 -0.00094 -0.00002 -0.00096 -0.01004 D65 -0.00086 0.00000 -0.00003 -0.00005 -0.00009 -0.00095 D66 3.13789 0.00001 -0.00011 -0.00001 -0.00012 3.13777 D67 -0.00111 0.00000 -0.00004 0.00012 0.00008 -0.00103 D68 -3.14097 0.00000 -0.00002 0.00009 0.00007 -3.14089 D69 3.13698 0.00000 -0.00023 0.00005 -0.00017 3.13681 D70 -0.00288 0.00000 -0.00020 0.00002 -0.00018 -0.00306 D71 -0.00040 0.00000 -0.00008 -0.00007 -0.00016 -0.00056 D72 -3.14058 0.00000 -0.00016 0.00010 -0.00006 -3.14064 D73 3.13945 0.00000 -0.00011 -0.00004 -0.00015 3.13931 D74 -0.00072 0.00000 -0.00018 0.00013 -0.00005 -0.00078 D75 0.00123 0.00000 0.00015 -0.00004 0.00011 0.00134 D76 -3.13964 0.00000 0.00010 0.00009 0.00020 -3.13944 D77 3.14141 0.00000 0.00022 -0.00021 0.00001 3.14142 D78 0.00054 0.00000 0.00018 -0.00008 0.00010 0.00064 D79 -0.00059 0.00000 -0.00009 0.00010 0.00002 -0.00058 D80 -3.13937 0.00000 -0.00001 0.00006 0.00005 -3.13933 D81 3.14028 0.00000 -0.00004 -0.00003 -0.00008 3.14020 D82 0.00150 0.00000 0.00003 -0.00007 -0.00004 0.00145 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.018103 0.001800 NO RMS Displacement 0.005026 0.001200 NO Predicted change in Energy=-4.800888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053980 0.011111 -0.156148 2 6 0 0.445404 0.815533 0.843112 3 6 0 1.482143 0.592751 1.935291 4 1 0 2.474916 0.866118 1.535019 5 6 0 1.558394 -0.847670 2.489971 6 1 0 1.920612 -1.570603 1.754170 7 1 0 2.235807 -0.898261 3.350303 8 1 0 0.570243 -1.187456 2.821550 9 14 0 1.221513 1.837023 3.380300 10 6 0 -0.405515 1.469401 4.276150 11 1 0 -0.579990 2.172739 5.098861 12 1 0 -1.249773 1.556143 3.581884 13 1 0 -0.430184 0.455727 4.692042 14 6 0 1.187839 3.612136 2.712432 15 1 0 1.098347 4.328254 3.537875 16 1 0 2.104022 3.857912 2.162368 17 1 0 0.342644 3.781687 2.035479 18 6 0 2.679952 1.679042 4.581241 19 6 0 3.968626 2.099298 4.198147 20 6 0 5.060991 1.985952 5.058523 21 6 0 4.890330 1.445970 6.335017 22 6 0 3.624242 1.023408 6.741088 23 6 0 2.536351 1.139827 5.872644 24 1 0 1.559118 0.805337 6.213238 25 1 0 3.482435 0.603707 7.734064 26 1 0 5.738892 1.356830 7.008615 27 1 0 6.043972 2.319619 4.735061 28 1 0 4.127395 2.527888 3.209904 29 6 0 0.599382 -1.330781 -0.574748 30 1 0 0.050123 -2.162392 -0.111471 31 1 0 0.502473 -1.454173 -1.659739 32 1 0 1.656219 -1.450970 -0.322693 33 1 0 -0.754315 0.385625 -0.785846 34 1 0 -0.082001 1.769912 0.887752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341204 0.000000 3 C 2.598474 1.522273 0.000000 4 H 3.074413 2.144811 1.104783 0.000000 5 C 3.162706 2.591744 1.545411 2.165413 0.000000 6 H 3.104102 2.949562 2.214760 2.508563 1.093269 7 H 4.228773 3.525428 2.189380 2.542727 1.096184 8 H 3.251119 2.818114 2.187728 3.082224 1.096286 9 Si 4.147716 2.843081 1.924627 2.432845 2.848464 10 C 4.688604 3.596853 3.132314 4.021770 3.523662 11 H 5.717488 4.583103 4.093523 4.872441 4.527899 12 H 4.249680 3.304996 3.332080 4.305706 3.854400 13 H 4.892550 3.963632 3.357893 4.309852 3.240742 14 C 4.741494 3.444786 3.131653 3.253227 4.480699 15 H 5.777044 4.475186 4.082838 4.229984 5.300938 16 H 4.937213 3.707765 3.331603 3.079280 4.748425 17 H 4.370789 3.198494 3.387891 3.646586 4.807864 18 C 5.667502 4.439872 3.100940 3.159486 3.466349 19 C 6.216499 5.031641 3.684128 3.293046 4.172734 20 C 7.494194 6.359498 4.950126 4.511861 5.186045 21 C 8.220968 7.093365 5.630391 5.404667 5.580946 22 C 7.832201 6.703308 5.279179 5.333745 5.083371 23 C 6.616834 5.456502 4.112590 4.346686 4.043393 24 H 6.592823 5.484407 4.283918 4.767401 4.073715 25 H 8.623277 7.533501 6.134089 6.285865 5.771390 26 H 9.244620 8.144166 6.666509 6.391759 6.538695 27 H 8.070510 6.982371 5.624151 5.009101 5.932332 28 H 5.852963 4.700098 3.516639 2.880521 4.302611 29 C 1.507767 2.576956 3.283220 3.577025 3.247399 30 H 2.173965 3.152065 3.718968 4.214549 3.281901 31 H 2.146855 3.379214 4.251340 4.413701 4.324685 32 H 2.175451 2.821740 3.050507 3.080626 2.878301 33 H 1.090927 2.068248 3.528347 4.005649 4.195309 34 H 2.049780 1.091323 2.220269 2.788122 3.479905 6 7 8 9 10 6 H 0.000000 7 H 1.760406 0.000000 8 H 1.763405 1.771247 0.000000 9 Si 3.839915 2.917442 3.143855 0.000000 10 C 4.583980 3.666007 3.182272 1.893387 0.000000 11 H 5.608260 4.518541 4.219016 2.512284 1.096348 12 H 4.813359 4.269309 3.379038 2.495353 1.096494 13 H 4.273564 3.277355 2.683215 2.521259 1.095952 14 C 5.321278 4.674270 4.840393 1.896894 3.094398 15 H 6.217254 5.352146 5.587045 2.499247 3.313562 16 H 5.446930 4.904054 5.314390 2.519162 4.058428 17 H 5.587139 5.216775 5.036078 2.522434 3.305603 18 C 4.373685 2.890496 3.970415 1.895854 3.107594 19 C 4.861642 3.564669 4.924102 2.878245 4.419951 20 C 5.781852 4.383876 5.936446 4.192876 5.546317 21 C 6.237235 4.631461 6.159751 4.726890 5.682029 22 C 5.873721 4.137389 5.438530 4.210697 4.744868 23 C 4.968641 3.256737 4.311728 2.902870 3.363330 24 H 5.065477 3.399494 4.056186 3.033792 2.837795 25 H 6.551797 4.798682 5.985141 5.058467 5.274728 26 H 7.124487 5.544393 7.121786 5.813946 6.725532 27 H 6.404814 5.174401 6.776637 5.032334 6.521454 28 H 4.877159 3.916161 5.158287 2.991735 4.775411 29 C 2.688312 4.274457 3.399446 5.105333 5.690522 30 H 2.707316 4.284754 3.134268 5.436905 5.713908 31 H 3.698573 5.330478 4.489730 6.062258 6.678810 32 H 2.097040 3.759296 3.336922 4.971119 5.824832 33 H 4.175374 5.262787 4.152390 4.833966 5.188452 34 H 3.990010 4.307614 3.593191 2.813618 3.417046 11 12 13 14 15 11 H 0.000000 12 H 1.769186 0.000000 13 H 1.770896 1.764962 0.000000 14 C 3.300322 3.305300 4.061991 0.000000 15 H 3.146385 3.633209 4.320298 1.096445 0.000000 16 H 4.320500 4.308261 4.939263 1.096526 1.767661 17 H 3.581099 3.143279 4.326268 1.096069 1.768337 18 C 3.337498 4.056668 3.343908 3.075013 3.257056 19 C 4.637520 5.282659 4.721736 3.496971 3.693604 20 C 5.644218 6.495456 5.712171 4.811437 4.847814 21 C 5.655146 6.729988 5.655777 5.614609 5.523649 22 C 4.657622 5.832701 4.578124 5.372861 5.250022 23 C 3.373015 4.444731 3.265293 4.232934 4.205362 24 H 2.772618 3.921429 2.528554 4.502400 4.447564 25 H 5.090133 6.367223 4.958264 6.287495 6.096239 26 H 6.651402 7.786119 6.651014 6.652494 6.512300 27 H 6.635571 7.423707 6.737257 5.416979 5.470565 28 H 5.084660 5.476914 5.221313 3.172390 3.538928 29 C 6.771662 5.388069 5.656032 5.965254 7.013367 30 H 6.807199 5.399824 5.491719 6.527939 7.519640 31 H 7.746282 6.293407 6.697961 6.727041 7.797866 32 H 6.893849 5.721297 5.756400 5.921690 6.972420 33 H 6.152556 4.548918 5.487917 5.140066 6.137690 34 H 4.259542 2.944102 4.039918 2.887168 3.868008 16 17 18 19 20 16 H 0.000000 17 H 1.767588 0.000000 18 C 3.306073 4.045371 0.000000 19 C 3.273205 4.544812 1.408566 0.000000 20 C 4.542644 5.884408 2.447722 1.395118 0.000000 21 C 5.567043 6.680048 2.831222 2.417144 1.396475 22 C 5.595548 6.365512 2.446727 2.782568 2.412833 23 C 4.619636 5.149330 1.406803 2.403318 2.784337 24 H 5.101440 5.271825 2.164034 3.397154 3.871736 25 H 6.598004 7.240974 3.426458 3.869868 3.400141 26 H 6.553915 7.728616 3.918300 3.403502 2.158287 27 H 4.950586 6.475378 3.427919 2.154966 1.087296 28 H 2.638244 4.156395 2.167071 1.088817 2.140722 29 C 6.056260 5.746001 6.322343 6.774790 7.914570 30 H 6.755213 6.326692 6.610156 7.217304 8.309416 31 H 6.737337 6.410492 7.314935 7.678294 8.817573 32 H 5.878800 5.887882 5.907078 6.195936 7.236187 33 H 5.377624 4.549332 6.501749 7.076937 8.398541 34 H 3.280715 2.354748 4.612863 5.241640 6.625132 21 22 23 24 25 21 C 0.000000 22 C 1.395145 0.000000 23 C 2.418415 1.396874 0.000000 24 H 3.394438 2.142643 1.087599 0.000000 25 H 2.156132 1.087317 2.155779 2.460226 0.000000 26 H 1.087078 2.157426 3.404966 4.290370 2.486980 27 H 2.157316 3.399911 3.871616 4.959029 4.301144 28 H 3.393958 3.871160 3.398282 4.310829 4.958474 29 C 8.594616 8.259142 7.171095 7.180588 9.005031 30 H 8.832048 8.359498 7.272937 7.147477 8.999138 31 H 9.569756 9.298265 8.222061 8.258671 10.067699 32 H 7.948386 7.739035 6.772670 6.915110 8.512819 33 H 9.148390 8.731166 7.465440 7.383449 9.517693 34 H 7.382527 6.968145 5.665855 5.655482 7.806229 26 27 28 29 30 26 H 0.000000 27 H 2.487787 0.000000 28 H 4.289348 2.458201 0.000000 29 C 9.547000 8.435819 6.454439 0.000000 30 H 9.769475 8.916475 7.046588 1.099040 0.000000 31 H 10.510099 9.265159 7.260185 1.096277 1.761627 32 H 8.848731 7.684439 5.866623 1.093106 1.769260 33 H 10.191104 8.968693 6.662312 2.196158 2.755775 34 H 8.456855 7.254758 4.866819 3.495352 4.059423 31 32 33 34 31 H 0.000000 32 H 1.766021 0.000000 33 H 2.393337 3.065660 0.000000 34 H 4.150427 3.854954 2.273584 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0626962 0.3181339 0.2982986 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9068688771 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000065 -0.000338 0.000389 Rot= 1.000000 0.000050 0.000013 0.000069 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) = -796.931715762 A.U. after 8 cycles NFock= 8 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 0.001167592 0.000651192 -0.000990983 2 6 -0.001825679 -0.001408592 0.001432681 3 6 0.000443802 0.002286843 0.000065612 4 1 0.000233579 -0.001565109 -0.000497599 5 6 0.000032846 0.000009592 -0.000002934 6 1 -0.000008746 -0.000004867 0.000016706 7 1 -0.000003574 0.000007406 0.000004960 8 1 -0.000003465 -0.000002475 0.000000574 9 14 -0.000009311 0.000020593 0.000013451 10 6 -0.000025313 -0.000005858 -0.000028773 11 1 0.000012833 0.000005867 0.000005163 12 1 0.000008931 -0.000000470 0.000004900 13 1 0.000007093 0.000006305 0.000006333 14 6 0.000018101 -0.000016508 0.000003186 15 1 -0.000010025 0.000000106 -0.000003217 16 1 -0.000010201 0.000009321 -0.000007260 17 1 -0.000005132 -0.000000265 -0.000004437 18 6 -0.000031255 -0.000046203 0.000062975 19 6 0.000011560 0.000016261 -0.000033317 20 6 0.000004201 0.000001418 -0.000019866 21 6 -0.000029244 0.000005859 0.000015398 22 6 0.000014267 0.000004942 0.000000673 23 6 -0.000001921 0.000013229 -0.000006381 24 1 -0.000004111 0.000000583 -0.000017240 25 1 0.000003613 0.000003519 -0.000001242 26 1 0.000000846 0.000007014 0.000001208 27 1 -0.000000796 0.000003970 0.000003639 28 1 0.000001102 -0.000000372 -0.000011195 29 6 0.000048710 0.000026013 0.000014600 30 1 -0.000014672 -0.000012781 -0.000004529 31 1 -0.000002323 -0.000007721 -0.000002788 32 1 -0.000016844 0.000000804 -0.000010783 33 1 -0.000003068 -0.000011563 0.000007885 34 1 -0.000003394 0.000001945 -0.000017400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286843 RMS 0.000424067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287972 RMS 0.000155205 Search for a local minimum. Step number 16 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.46D-07 DEPred=-4.80D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 3.00D-02 DXMaxT set to 7.36D-01 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00055 0.00094 0.00100 0.00131 0.00222 Eigenvalues --- 0.00286 0.01111 0.01402 0.01990 0.02023 Eigenvalues --- 0.02078 0.02128 0.02145 0.02162 0.02218 Eigenvalues --- 0.02304 0.02484 0.02801 0.03147 0.03214 Eigenvalues --- 0.03394 0.03966 0.04529 0.04917 0.05256 Eigenvalues --- 0.05318 0.05332 0.05584 0.05623 0.05887 Eigenvalues --- 0.06841 0.07158 0.09123 0.09453 0.12943 Eigenvalues --- 0.13492 0.13758 0.13990 0.14867 0.15272 Eigenvalues --- 0.15786 0.15923 0.15969 0.15998 0.16003 Eigenvalues --- 0.16020 0.16025 0.16051 0.16205 0.16263 Eigenvalues --- 0.16394 0.16601 0.17026 0.17362 0.17928 Eigenvalues --- 0.18761 0.19747 0.20014 0.20087 0.20390 Eigenvalues --- 0.21935 0.22032 0.22096 0.24307 0.28803 Eigenvalues --- 0.30289 0.32299 0.33510 0.33769 0.33834 Eigenvalues --- 0.33944 0.34074 0.34091 0.34101 0.34138 Eigenvalues --- 0.34156 0.34238 0.34366 0.34544 0.34604 Eigenvalues --- 0.34795 0.34931 0.35093 0.35129 0.35135 Eigenvalues --- 0.35151 0.35161 0.40717 0.41383 0.42130 Eigenvalues --- 0.44862 0.45583 0.46332 0.46453 0.60806 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.83130439D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12229 0.23281 -1.14041 0.44168 0.34364 Iteration 1 RMS(Cart)= 0.00233626 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 0.00000 0.00000 -0.00001 -0.00001 2.53450 R2 2.84927 -0.00001 -0.00016 -0.00001 -0.00017 2.84910 R3 2.06155 0.00000 0.00001 0.00000 0.00001 2.06156 R4 2.87668 0.00004 0.00014 -0.00002 0.00013 2.87681 R5 2.06230 0.00001 0.00004 -0.00001 0.00003 2.06233 R6 2.08774 0.00000 -0.00001 0.00000 -0.00002 2.08772 R7 2.92040 -0.00001 -0.00002 0.00001 -0.00001 2.92039 R8 3.63702 0.00000 0.00002 0.00003 0.00005 3.63707 R9 2.06598 -0.00001 -0.00001 0.00000 -0.00001 2.06597 R10 2.07149 0.00000 0.00000 -0.00001 -0.00001 2.07148 R11 2.07168 0.00000 0.00001 0.00001 0.00002 2.07170 R12 3.57798 -0.00001 -0.00005 -0.00001 -0.00006 3.57792 R13 3.58461 0.00000 -0.00002 -0.00001 -0.00004 3.58457 R14 3.58264 -0.00002 -0.00007 0.00000 -0.00008 3.58257 R15 2.07180 0.00001 0.00003 0.00000 0.00003 2.07183 R16 2.07207 -0.00001 -0.00003 -0.00001 -0.00005 2.07203 R17 2.07105 0.00000 -0.00002 0.00001 -0.00002 2.07103 R18 2.07198 0.00000 0.00001 0.00000 0.00001 2.07199 R19 2.07213 0.00000 -0.00001 0.00000 -0.00001 2.07212 R20 2.07127 0.00000 0.00001 0.00001 0.00002 2.07129 R21 2.66180 0.00002 0.00006 0.00001 0.00007 2.66187 R22 2.65847 -0.00003 -0.00007 -0.00002 -0.00010 2.65838 R23 2.63639 0.00000 0.00000 -0.00001 -0.00001 2.63638 R24 2.05757 0.00001 0.00003 0.00000 0.00003 2.05760 R25 2.63895 0.00002 0.00004 0.00001 0.00005 2.63901 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63644 -0.00001 -0.00003 -0.00001 -0.00004 2.63640 R28 2.05428 0.00000 0.00000 0.00000 0.00001 2.05429 R29 2.63971 0.00000 0.00001 0.00001 0.00002 2.63972 R30 2.05473 0.00000 -0.00001 0.00000 -0.00001 2.05473 R31 2.05526 0.00000 -0.00001 0.00000 -0.00001 2.05526 R32 2.07688 0.00001 0.00006 0.00001 0.00007 2.07696 R33 2.07166 0.00001 0.00007 0.00001 0.00008 2.07174 R34 2.06567 -0.00002 -0.00015 0.00000 -0.00015 2.06552 A1 2.25890 0.00002 0.00015 0.00002 0.00017 2.25907 A2 2.02682 -0.00001 -0.00003 0.00002 -0.00001 2.02681 A3 1.99686 -0.00001 -0.00014 -0.00003 -0.00017 1.99669 A4 2.27251 0.00006 0.00029 -0.00003 0.00026 2.27277 A5 1.99758 -0.00003 -0.00024 0.00000 -0.00024 1.99734 A6 2.01282 -0.00002 -0.00007 0.00004 -0.00003 2.01279 A7 1.89214 0.00003 0.00042 0.00007 0.00048 1.89262 A8 2.01255 -0.00011 0.00004 -0.00002 0.00002 2.01257 A9 1.93032 0.00015 -0.00028 0.00000 -0.00028 1.93004 A10 1.89266 -0.00042 0.00009 -0.00008 0.00001 1.89266 A11 1.80672 0.00045 -0.00005 0.00006 0.00001 1.80673 A12 1.91748 -0.00004 -0.00020 -0.00003 -0.00022 1.91726 A13 1.97264 0.00002 0.00021 -0.00002 0.00019 1.97284 A14 1.93393 -0.00001 -0.00005 0.00000 -0.00006 1.93387 A15 1.93154 -0.00001 -0.00009 0.00003 -0.00006 1.93148 A16 1.86812 0.00000 0.00005 0.00001 0.00006 1.86817 A17 1.87260 -0.00001 -0.00011 -0.00001 -0.00013 1.87248 A18 1.88108 0.00000 -0.00001 0.00000 -0.00001 1.88107 A19 1.92419 0.00002 0.00022 0.00001 0.00022 1.92441 A20 1.92096 0.00000 0.00002 0.00000 0.00002 1.92098 A21 1.89394 -0.00002 -0.00034 0.00003 -0.00031 1.89363 A22 1.91031 -0.00002 -0.00020 0.00004 -0.00016 1.91015 A23 1.92321 0.00000 0.00009 -0.00006 0.00003 1.92324 A24 1.89090 0.00002 0.00021 -0.00001 0.00020 1.89110 A25 1.94685 -0.00002 -0.00024 -0.00005 -0.00029 1.94656 A26 1.92485 0.00000 -0.00004 0.00014 0.00009 1.92494 A27 1.95895 0.00000 0.00019 -0.00013 0.00006 1.95900 A28 1.87743 0.00001 0.00003 0.00002 0.00005 1.87748 A29 1.88075 0.00000 -0.00006 0.00001 -0.00005 1.88070 A30 1.87142 0.00001 0.00013 0.00002 0.00015 1.87157 A31 1.92579 0.00000 0.00000 -0.00001 0.00000 1.92579 A32 1.95146 0.00002 0.00006 0.00006 0.00012 1.95159 A33 1.95617 0.00000 -0.00001 -0.00004 -0.00005 1.95612 A34 1.87492 0.00000 0.00004 -0.00002 0.00002 1.87495 A35 1.87653 0.00000 -0.00007 -0.00001 -0.00007 1.87646 A36 1.87527 -0.00001 -0.00003 0.00000 -0.00003 1.87525 A37 2.10210 -0.00005 -0.00017 -0.00010 -0.00027 2.10183 A38 2.13520 0.00002 0.00005 0.00009 0.00014 2.13533 A39 2.04588 0.00003 0.00011 0.00002 0.00013 2.04601 A40 2.12278 -0.00002 -0.00010 0.00000 -0.00010 2.12268 A41 2.09174 0.00001 0.00006 -0.00001 0.00005 2.09179 A42 2.06866 0.00001 0.00004 0.00001 0.00005 2.06871 A43 2.09376 -0.00001 -0.00001 -0.00001 -0.00002 2.09373 A44 2.09379 0.00001 0.00003 0.00002 0.00006 2.09384 A45 2.09564 0.00000 -0.00002 -0.00001 -0.00003 2.09561 A46 2.08756 0.00001 0.00006 0.00001 0.00007 2.08764 A47 2.09753 -0.00001 -0.00004 -0.00001 -0.00005 2.09748 A48 2.09809 0.00000 -0.00002 0.00000 -0.00002 2.09807 A49 2.09505 0.00000 -0.00003 0.00000 -0.00003 2.09502 A50 2.09563 0.00000 -0.00002 0.00000 -0.00002 2.09561 A51 2.09250 0.00001 0.00005 0.00000 0.00005 2.09256 A52 2.12134 -0.00001 -0.00004 -0.00001 -0.00005 2.12129 A53 2.09102 -0.00001 -0.00012 0.00001 -0.00011 2.09090 A54 2.07082 0.00002 0.00016 0.00001 0.00016 2.07099 A55 1.95586 0.00000 -0.00010 0.00001 -0.00009 1.95577 A56 1.92087 0.00000 -0.00017 -0.00001 -0.00018 1.92070 A57 1.96445 0.00001 0.00020 0.00003 0.00023 1.96468 A58 1.86277 -0.00001 -0.00024 -0.00002 -0.00026 1.86251 A59 1.87841 0.00001 0.00026 0.00001 0.00026 1.87867 A60 1.87685 0.00000 0.00003 -0.00002 0.00002 1.87687 D1 -0.09358 0.00031 -0.00131 0.00002 -0.00129 -0.09487 D2 3.07461 -0.00034 -0.00056 -0.00002 -0.00058 3.07402 D3 3.08778 0.00031 -0.00081 -0.00003 -0.00084 3.08694 D4 -0.02722 -0.00034 -0.00006 -0.00007 -0.00013 -0.02735 D5 1.63661 0.00001 0.00605 -0.00024 0.00581 1.64242 D6 -2.57669 0.00000 0.00558 -0.00026 0.00532 -2.57138 D7 -0.48349 0.00000 0.00564 -0.00027 0.00537 -0.47813 D8 -1.54419 0.00001 0.00555 -0.00018 0.00537 -1.53882 D9 0.52569 -0.00001 0.00509 -0.00021 0.00488 0.53057 D10 2.61889 -0.00001 0.00515 -0.00022 0.00493 2.62382 D11 1.48353 -0.00129 0.00000 0.00000 0.00000 1.48353 D12 -0.64142 -0.00068 -0.00046 0.00006 -0.00039 -0.64182 D13 -2.83008 -0.00066 0.00003 0.00011 0.00013 -2.82995 D14 -1.68484 -0.00063 -0.00076 0.00004 -0.00071 -1.68556 D15 2.47339 -0.00002 -0.00121 0.00010 -0.00111 2.47228 D16 0.28473 0.00000 -0.00073 0.00015 -0.00058 0.28415 D17 1.16599 -0.00015 0.00012 0.00001 0.00013 1.16613 D18 -3.02048 -0.00014 0.00029 0.00001 0.00030 -3.02018 D19 -0.93478 -0.00015 0.00019 0.00002 0.00021 -0.93457 D20 -0.95868 0.00022 -0.00051 0.00000 -0.00051 -0.95920 D21 1.13803 0.00022 -0.00034 -0.00001 -0.00035 1.13768 D22 -3.05946 0.00022 -0.00045 0.00001 -0.00044 -3.05990 D23 -2.92192 -0.00007 -0.00040 -0.00002 -0.00042 -2.92234 D24 -0.82522 -0.00006 -0.00023 -0.00002 -0.00025 -0.82547 D25 1.26049 -0.00007 -0.00033 -0.00001 -0.00034 1.26014 D26 1.17435 -0.00014 -0.00066 -0.00036 -0.00102 1.17333 D27 -0.93468 -0.00013 -0.00056 -0.00041 -0.00098 -0.93565 D28 -3.00110 -0.00014 -0.00063 -0.00041 -0.00104 -3.00215 D29 -3.08535 0.00020 -0.00033 -0.00025 -0.00058 -3.08593 D30 1.08881 0.00021 -0.00024 -0.00030 -0.00054 1.08827 D31 -0.97762 0.00020 -0.00030 -0.00030 -0.00060 -0.97822 D32 -1.06699 -0.00007 -0.00034 -0.00032 -0.00066 -1.06765 D33 3.10718 -0.00006 -0.00025 -0.00037 -0.00062 3.10656 D34 1.04075 -0.00007 -0.00031 -0.00037 -0.00069 1.04006 D35 -3.13237 -0.00001 0.00080 -0.00035 0.00046 -3.13191 D36 -1.04726 -0.00001 0.00065 -0.00026 0.00039 -1.04687 D37 1.03816 0.00000 0.00091 -0.00023 0.00068 1.03884 D38 -1.01698 -0.00001 0.00084 -0.00032 0.00052 -1.01646 D39 1.06813 0.00000 0.00069 -0.00024 0.00045 1.06858 D40 -3.12964 0.00000 0.00095 -0.00021 0.00074 -3.12889 D41 1.06070 0.00001 0.00103 -0.00035 0.00068 1.06138 D42 -3.13737 0.00001 0.00088 -0.00027 0.00061 -3.13676 D43 -1.05196 0.00002 0.00114 -0.00024 0.00091 -1.05105 D44 -3.08402 0.00000 -0.00042 -0.00056 -0.00098 -3.08500 D45 -0.99844 0.00001 -0.00033 -0.00055 -0.00087 -0.99931 D46 1.10848 0.00001 -0.00033 -0.00053 -0.00085 1.10762 D47 1.08183 -0.00001 -0.00058 -0.00059 -0.00117 1.08066 D48 -3.11578 0.00000 -0.00048 -0.00058 -0.00106 -3.11684 D49 -1.00886 0.00000 -0.00049 -0.00055 -0.00104 -1.00990 D50 -1.01572 -0.00001 -0.00069 -0.00054 -0.00123 -1.01695 D51 1.06986 0.00000 -0.00060 -0.00052 -0.00112 1.06874 D52 -3.10641 0.00000 -0.00060 -0.00050 -0.00110 -3.10751 D53 1.20019 -0.00001 -0.00258 -0.00019 -0.00277 1.19742 D54 -1.93499 0.00000 -0.00263 -0.00027 -0.00290 -1.93789 D55 -2.97465 0.00000 -0.00247 -0.00020 -0.00267 -2.97733 D56 0.17335 0.00000 -0.00252 -0.00028 -0.00280 0.17055 D57 -0.88517 -0.00001 -0.00253 -0.00020 -0.00273 -0.88790 D58 2.26283 0.00000 -0.00259 -0.00027 -0.00286 2.25998 D59 -3.13375 0.00000 -0.00022 -0.00007 -0.00029 -3.13404 D60 0.01165 0.00000 -0.00038 0.00002 -0.00036 0.01129 D61 0.00175 0.00000 -0.00017 0.00000 -0.00017 0.00158 D62 -3.13603 0.00000 -0.00033 0.00009 -0.00024 -3.13627 D63 3.13443 0.00000 0.00026 0.00003 0.00028 3.13471 D64 -0.01004 0.00000 0.00039 0.00007 0.00046 -0.00958 D65 -0.00095 0.00000 0.00021 -0.00004 0.00016 -0.00079 D66 3.13777 0.00001 0.00034 -0.00001 0.00034 3.13811 D67 -0.00103 0.00000 -0.00006 0.00004 -0.00002 -0.00105 D68 -3.14089 0.00000 0.00002 0.00003 0.00006 -3.14084 D69 3.13681 0.00000 0.00010 -0.00005 0.00005 3.13686 D70 -0.00306 0.00000 0.00019 -0.00006 0.00013 -0.00293 D71 -0.00056 0.00001 0.00026 -0.00003 0.00022 -0.00033 D72 -3.14064 0.00000 0.00008 -0.00003 0.00005 -3.14059 D73 3.13931 0.00000 0.00017 -0.00003 0.00015 3.13945 D74 -0.00078 0.00000 -0.00001 -0.00002 -0.00003 -0.00080 D75 0.00134 -0.00001 -0.00022 -0.00001 -0.00023 0.00111 D76 -3.13944 -0.00001 -0.00025 -0.00001 -0.00026 -3.13970 D77 3.14142 0.00000 -0.00004 -0.00002 -0.00006 3.14137 D78 0.00064 0.00000 -0.00007 -0.00002 -0.00009 0.00056 D79 -0.00058 0.00000 -0.00002 0.00005 0.00004 -0.00054 D80 -3.13933 0.00000 -0.00015 0.00001 -0.00014 -3.13947 D81 3.14020 0.00000 0.00002 0.00005 0.00007 3.14027 D82 0.00145 0.00000 -0.00012 0.00001 -0.00011 0.00135 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010556 0.001800 NO RMS Displacement 0.002336 0.001200 NO Predicted change in Energy=-5.469985D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053244 0.010738 -0.155463 2 6 0 0.444878 0.815095 0.843760 3 6 0 1.482563 0.593005 1.935276 4 1 0 2.475062 0.867124 1.534865 5 6 0 1.560021 -0.847292 2.490095 6 1 0 1.922225 -1.570250 1.754321 7 1 0 2.237849 -0.897263 3.350128 8 1 0 0.572223 -1.187608 2.822218 9 14 0 1.221277 1.836927 3.380502 10 6 0 -0.405732 1.468990 4.276192 11 1 0 -0.580322 2.172665 5.098612 12 1 0 -1.249966 1.555259 3.581875 13 1 0 -0.430067 0.455529 4.692597 14 6 0 1.187153 3.612155 2.713017 15 1 0 1.096280 4.328022 3.538531 16 1 0 2.103678 3.858755 2.163899 17 1 0 0.342491 3.781288 2.035278 18 6 0 2.679697 1.678677 4.581367 19 6 0 3.968874 2.096244 4.196889 20 6 0 5.061315 1.983034 5.057174 21 6 0 4.890175 1.445964 6.334861 22 6 0 3.623664 1.025915 6.742144 23 6 0 2.535668 1.142176 5.873796 24 1 0 1.558036 0.809610 6.215111 25 1 0 3.481638 0.608288 7.735959 26 1 0 5.738814 1.356995 7.008391 27 1 0 6.044714 2.314579 4.732807 28 1 0 4.127954 2.522485 3.207663 29 6 0 0.599993 -1.329899 -0.576006 30 1 0 0.048943 -2.162773 -0.117056 31 1 0 0.506398 -1.450153 -1.661681 32 1 0 1.655954 -1.450966 -0.321053 33 1 0 -0.756335 0.384574 -0.783924 34 1 0 -0.083774 1.768759 0.889320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341199 0.000000 3 C 2.598688 1.522340 0.000000 4 H 3.075030 2.145223 1.104774 0.000000 5 C 3.163158 2.591813 1.545406 2.165407 0.000000 6 H 3.104817 2.949839 2.214886 2.508901 1.093263 7 H 4.229201 3.525450 2.189330 2.542541 1.096178 8 H 3.251454 2.818037 2.187685 3.082207 1.096297 9 Si 4.147568 2.842885 1.924654 2.432873 2.848264 10 C 4.687934 3.596207 3.132554 4.021952 3.524130 11 H 5.716699 4.582336 4.093595 4.872382 4.528308 12 H 4.248718 3.304181 3.332257 4.305765 3.854901 13 H 4.892353 3.963378 3.358552 4.310506 3.241729 14 C 4.741744 3.445089 3.131679 3.252990 4.480557 15 H 5.776890 4.475128 4.082891 4.230075 5.300769 16 H 4.938720 3.709211 3.332142 3.079523 4.748562 17 H 4.370362 3.198202 3.387464 3.645631 4.807597 18 C 5.667260 4.439583 3.100582 3.159378 3.465200 19 C 6.214859 5.030245 3.681897 3.290681 4.168948 20 C 7.492818 6.358335 4.948323 4.510058 5.182635 21 C 8.220711 7.093014 5.629895 5.404423 5.579532 22 C 7.832973 6.703735 5.279935 5.334816 5.084039 23 C 6.617745 5.457073 4.113704 4.348063 4.044664 24 H 6.594453 5.485487 4.285978 4.769586 4.076895 25 H 8.624703 7.534394 6.135509 6.287588 5.773251 26 H 9.244400 8.143838 6.666023 6.391521 6.537293 27 H 8.068493 6.980781 5.621674 5.006433 5.927871 28 H 5.850022 4.697687 3.512828 2.875852 4.297043 29 C 1.507680 2.576974 3.283752 3.577509 3.248929 30 H 2.173855 3.153987 3.723123 4.218433 3.288021 31 H 2.146682 3.378220 4.250352 4.411725 4.325599 32 H 2.175472 2.821086 3.049410 3.080408 2.876834 33 H 1.090933 2.068240 3.528478 4.006441 4.195497 34 H 2.049631 1.091340 2.220323 2.788784 3.479693 6 7 8 9 10 6 H 0.000000 7 H 1.760435 0.000000 8 H 1.763328 1.771243 0.000000 9 Si 3.839877 2.917214 3.143368 0.000000 10 C 4.584343 3.666780 3.182444 1.893356 0.000000 11 H 5.608604 4.519264 4.219214 2.512047 1.096364 12 H 4.813685 4.270062 3.379463 2.495381 1.096470 13 H 4.274404 3.278726 2.683804 2.521268 1.095943 14 C 5.321349 4.673834 4.840226 1.896875 3.094181 15 H 6.217332 5.351849 5.586584 2.499231 3.312740 16 H 5.447456 4.903555 5.314557 2.519234 4.058312 17 H 5.586901 5.216326 5.036068 2.522386 3.305791 18 C 4.372812 2.889056 3.968834 1.895813 3.107567 19 C 4.857787 3.560132 4.920431 2.878024 4.420058 20 C 5.778283 4.379735 5.932954 4.192668 5.546420 21 C 6.235995 4.629706 6.157847 4.726722 5.682014 22 C 5.874807 4.138221 5.438456 4.210682 4.744815 23 C 4.970276 3.258360 4.312208 2.902898 3.363181 24 H 5.069026 3.403482 4.058624 3.033776 2.837354 25 H 6.554220 4.800959 5.986217 5.058537 5.274699 26 H 7.123228 5.542682 7.119882 5.813782 6.725542 27 H 6.399859 5.169134 6.772283 5.032139 6.521639 28 H 4.871132 3.909920 5.153308 2.991427 4.775554 29 C 2.690072 4.276012 3.401315 5.105756 5.691142 30 H 2.713360 4.291176 3.140717 5.441037 5.718135 31 H 3.699737 5.331214 4.492061 6.061317 6.679200 32 H 2.095782 3.758026 3.335263 4.969979 5.823346 33 H 4.175968 5.262949 4.152238 4.833500 5.186873 34 H 3.990143 4.307341 3.592566 2.813146 3.415321 11 12 13 14 15 11 H 0.000000 12 H 1.769210 0.000000 13 H 1.770870 1.765034 0.000000 14 C 3.299571 3.305342 4.061826 0.000000 15 H 3.144903 3.632487 4.319469 1.096448 0.000000 16 H 4.319641 4.308558 4.939243 1.096521 1.767675 17 H 3.580960 3.143738 4.326531 1.096079 1.768300 18 C 3.337558 4.056657 3.343515 3.075184 3.257875 19 C 4.638333 5.282726 4.721054 3.498261 3.696765 20 C 5.644975 6.495518 5.711520 4.812301 4.850438 21 C 5.655329 6.729948 5.655349 5.614491 5.524434 22 C 4.657223 5.832647 4.578069 5.372065 5.249259 23 C 3.372271 4.444610 3.265317 4.231999 4.204155 24 H 2.770752 3.921071 2.529026 4.500720 4.444832 25 H 5.089440 6.367201 4.958511 6.286321 6.094651 26 H 6.651621 7.786101 6.650612 6.652339 6.513069 27 H 6.636645 7.423851 6.736503 5.418408 5.474235 28 H 5.085856 5.477005 5.220430 3.174959 3.544078 29 C 6.772178 5.388364 5.657469 5.965427 7.013401 30 H 6.811402 5.403057 5.497065 6.531051 7.522676 31 H 7.746441 6.293823 6.699660 6.725204 7.795991 32 H 6.892344 5.719669 5.755249 5.921195 6.971824 33 H 6.150811 4.546909 5.486690 5.140333 6.137311 34 H 4.257680 2.942013 4.038491 2.887773 3.867903 16 17 18 19 20 16 H 0.000000 17 H 1.767575 0.000000 18 C 3.305857 4.045500 0.000000 19 C 3.273905 4.545612 1.408603 0.000000 20 C 4.542795 5.884970 2.447678 1.395111 0.000000 21 C 5.566243 6.679939 2.831097 2.417144 1.396502 22 C 5.594253 6.364964 2.446657 2.782642 2.412891 23 C 4.618415 5.148705 1.406752 2.403402 2.784386 24 H 5.099739 5.270619 2.163914 3.397174 3.871784 25 H 6.596376 7.240162 3.426412 3.869939 3.400176 26 H 6.553025 7.728477 3.918179 3.403487 2.158282 27 H 4.951317 6.476360 3.427921 2.154992 1.087295 28 H 2.640597 4.157980 2.167146 1.088833 2.140762 29 C 6.057250 5.745376 6.322594 6.772618 7.912752 30 H 6.758956 6.328553 6.614589 7.219087 8.311694 31 H 6.735790 6.407991 7.313580 7.673886 8.813459 32 H 5.879505 5.886761 5.905627 6.192262 7.232853 33 H 5.379523 4.548954 6.501335 7.075727 8.397533 34 H 3.282922 2.354823 4.612602 5.241299 6.624867 21 22 23 24 25 21 C 0.000000 22 C 1.395125 0.000000 23 C 2.418382 1.396882 0.000000 24 H 3.394472 2.142748 1.087594 0.000000 25 H 2.156097 1.087314 2.155818 2.460438 0.000000 26 H 1.087082 2.157398 3.404938 4.290435 2.486918 27 H 2.157320 3.399938 3.871665 4.959077 4.301129 28 H 3.394002 3.871252 3.398367 4.310820 4.958563 29 C 8.594834 8.261221 7.173419 7.184332 9.008286 30 H 8.836727 8.366301 7.279890 7.156030 9.007332 31 H 9.568160 9.299061 8.223231 8.261739 10.069999 32 H 7.946923 7.739223 6.773067 6.916736 8.514053 33 H 9.148045 8.731404 7.465687 7.384000 9.518344 34 H 7.382295 6.967960 5.665605 5.655047 7.806109 26 27 28 29 30 26 H 0.000000 27 H 2.487735 0.000000 28 H 4.289380 2.458304 0.000000 29 C 9.547249 8.432716 6.450079 0.000000 30 H 9.774222 8.917238 7.045831 1.099077 0.000000 31 H 10.508493 9.259353 7.253139 1.096317 1.761522 32 H 8.847324 7.679977 5.860967 1.093028 1.769397 33 H 10.190817 8.967358 6.660309 2.195968 2.753573 34 H 8.456661 7.254562 4.866361 3.495197 4.060463 31 32 33 34 31 H 0.000000 32 H 1.766002 0.000000 33 H 2.393988 3.066365 0.000000 34 H 4.149375 3.854645 2.273335 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0627368 0.3181805 0.2982863 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9196874564 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000214 -0.000179 0.000160 Rot= 1.000000 0.000019 0.000000 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) = -796.931715953 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 0.001200603 0.000660909 -0.001003909 2 6 -0.001829459 -0.001402443 0.001460593 3 6 0.000412281 0.002297594 0.000065818 4 1 0.000220427 -0.001563189 -0.000523448 5 6 0.000003057 -0.000001493 0.000003612 6 1 0.000002382 -0.000001121 0.000002420 7 1 0.000000169 0.000000148 0.000001243 8 1 0.000000995 -0.000001304 0.000002069 9 14 0.000002073 0.000001390 -0.000004447 10 6 -0.000007208 0.000004746 -0.000006046 11 1 0.000001381 0.000000599 -0.000000959 12 1 -0.000000977 -0.000002663 0.000002551 13 1 0.000002854 -0.000000789 -0.000000205 14 6 0.000007296 -0.000004091 -0.000003491 15 1 -0.000003322 -0.000000287 -0.000002004 16 1 -0.000004670 0.000003299 -0.000002605 17 1 -0.000003223 -0.000002821 -0.000002672 18 6 -0.000011293 -0.000007263 0.000015732 19 6 0.000003491 0.000006345 -0.000003891 20 6 -0.000002099 0.000005846 -0.000005551 21 6 -0.000005427 0.000001854 0.000003198 22 6 0.000004170 0.000005380 0.000001176 23 6 0.000000643 0.000005190 -0.000004628 24 1 -0.000000863 0.000002599 -0.000000649 25 1 -0.000000642 0.000005316 0.000000834 26 1 -0.000000970 0.000006417 0.000000689 27 1 -0.000000756 0.000003425 0.000001271 28 1 -0.000001833 0.000001017 -0.000000986 29 6 0.000001627 -0.000002908 0.000002209 30 1 0.000002742 -0.000003715 0.000001076 31 1 0.000002938 -0.000005550 0.000001277 32 1 0.000002457 -0.000003864 0.000002050 33 1 0.000001041 -0.000005997 -0.000000131 34 1 0.000000113 -0.000002574 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297594 RMS 0.000426499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295330 RMS 0.000155631 Search for a local minimum. Step number 17 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.91D-07 DEPred=-5.47D-08 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.56D-02 DXMaxT set to 7.36D-01 ITU= 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00031 0.00078 0.00098 0.00127 0.00222 Eigenvalues --- 0.00307 0.01054 0.01409 0.01972 0.02017 Eigenvalues --- 0.02074 0.02126 0.02145 0.02156 0.02210 Eigenvalues --- 0.02295 0.02482 0.02798 0.03044 0.03187 Eigenvalues --- 0.03382 0.03889 0.04472 0.04772 0.05007 Eigenvalues --- 0.05269 0.05332 0.05427 0.05581 0.05701 Eigenvalues --- 0.06762 0.07152 0.08644 0.09435 0.12909 Eigenvalues --- 0.13400 0.13702 0.13997 0.14791 0.15330 Eigenvalues --- 0.15526 0.15853 0.15939 0.15967 0.15999 Eigenvalues --- 0.16003 0.16022 0.16029 0.16066 0.16224 Eigenvalues --- 0.16350 0.16604 0.16907 0.17314 0.17790 Eigenvalues --- 0.18591 0.19288 0.19751 0.20067 0.20303 Eigenvalues --- 0.21084 0.22004 0.22067 0.23585 0.28756 Eigenvalues --- 0.30195 0.32220 0.33516 0.33764 0.33836 Eigenvalues --- 0.33936 0.34052 0.34085 0.34091 0.34123 Eigenvalues --- 0.34152 0.34233 0.34392 0.34520 0.34602 Eigenvalues --- 0.34769 0.34921 0.35008 0.35123 0.35129 Eigenvalues --- 0.35143 0.35153 0.40436 0.41359 0.41395 Eigenvalues --- 0.44519 0.45559 0.46226 0.46345 0.60733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.36238110D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97099 0.11167 -0.13917 0.01531 0.04120 Iteration 1 RMS(Cart)= 0.00033195 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 0.00000 0.00000 0.00000 0.00000 2.53450 R2 2.84910 0.00000 -0.00001 0.00000 -0.00001 2.84909 R3 2.06156 0.00000 0.00000 0.00000 0.00000 2.06157 R4 2.87681 0.00000 0.00000 0.00000 0.00000 2.87681 R5 2.06233 0.00000 0.00000 0.00000 0.00000 2.06234 R6 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 R7 2.92039 0.00000 0.00000 0.00001 0.00001 2.92040 R8 3.63707 0.00000 0.00000 0.00001 0.00002 3.63708 R9 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R10 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R11 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R12 3.57792 0.00000 -0.00001 0.00001 0.00000 3.57792 R13 3.58457 0.00000 0.00000 0.00000 -0.00001 3.58457 R14 3.58257 0.00000 -0.00001 0.00001 0.00000 3.58257 R15 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R16 2.07203 0.00000 0.00000 0.00000 -0.00001 2.07202 R17 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R18 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R19 2.07212 0.00000 0.00000 0.00000 -0.00001 2.07212 R20 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R21 2.66187 0.00000 0.00001 0.00001 0.00001 2.66189 R22 2.65838 -0.00001 -0.00001 -0.00001 -0.00002 2.65836 R23 2.63638 0.00000 0.00000 0.00000 -0.00001 2.63637 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63901 0.00000 0.00000 0.00000 0.00001 2.63901 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 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 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 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 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 R33 2.07174 0.00000 0.00001 0.00000 0.00001 2.07175 R34 2.06552 0.00000 -0.00001 0.00000 -0.00001 2.06551 A1 2.25907 0.00000 0.00000 0.00003 0.00003 2.25910 A2 2.02681 0.00000 0.00000 0.00000 0.00000 2.02681 A3 1.99669 0.00000 0.00000 -0.00003 -0.00003 1.99667 A4 2.27277 0.00001 0.00002 0.00001 0.00002 2.27280 A5 1.99734 0.00001 -0.00001 -0.00001 -0.00002 1.99732 A6 2.01279 0.00000 -0.00001 0.00000 -0.00001 2.01278 A7 1.89262 0.00002 0.00005 0.00001 0.00005 1.89268 A8 2.01257 -0.00014 -0.00001 0.00002 0.00001 2.01258 A9 1.93004 0.00017 -0.00001 -0.00001 -0.00002 1.93002 A10 1.89266 -0.00042 0.00001 -0.00002 -0.00001 1.89265 A11 1.80673 0.00045 0.00000 0.00000 0.00000 1.80673 A12 1.91726 -0.00003 -0.00003 0.00000 -0.00003 1.91723 A13 1.97284 0.00000 0.00002 0.00000 0.00001 1.97285 A14 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A15 1.93148 0.00000 -0.00001 0.00001 0.00000 1.93147 A16 1.86817 0.00000 0.00000 -0.00001 -0.00001 1.86817 A17 1.87248 0.00000 -0.00001 0.00000 0.00000 1.87247 A18 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A19 1.92441 0.00000 0.00003 0.00001 0.00004 1.92445 A20 1.92098 0.00000 0.00000 0.00002 0.00003 1.92101 A21 1.89363 0.00000 -0.00003 0.00003 -0.00001 1.89363 A22 1.91015 0.00000 -0.00002 -0.00002 -0.00004 1.91011 A23 1.92324 0.00000 0.00000 -0.00003 -0.00002 1.92321 A24 1.89110 0.00000 0.00002 -0.00002 0.00000 1.89110 A25 1.94656 0.00000 -0.00003 -0.00003 -0.00006 1.94650 A26 1.92494 0.00001 0.00000 0.00005 0.00006 1.92500 A27 1.95900 0.00000 0.00002 -0.00003 -0.00001 1.95899 A28 1.87748 0.00000 0.00001 0.00001 0.00002 1.87749 A29 1.88070 0.00000 -0.00001 0.00000 -0.00001 1.88069 A30 1.87157 0.00000 0.00001 0.00000 0.00001 1.87158 A31 1.92579 0.00000 0.00000 -0.00003 -0.00002 1.92576 A32 1.95159 0.00001 0.00002 0.00006 0.00008 1.95166 A33 1.95612 0.00000 -0.00002 -0.00001 -0.00003 1.95609 A34 1.87495 0.00000 0.00001 0.00000 0.00000 1.87495 A35 1.87646 0.00000 -0.00001 -0.00001 -0.00002 1.87644 A36 1.87525 0.00000 0.00000 -0.00001 -0.00001 1.87524 A37 2.10183 -0.00001 -0.00002 -0.00005 -0.00006 2.10176 A38 2.13533 0.00001 0.00001 0.00005 0.00005 2.13539 A39 2.04601 0.00000 0.00001 0.00000 0.00001 2.04602 A40 2.12268 0.00000 -0.00001 0.00000 -0.00001 2.12267 A41 2.09179 0.00000 0.00001 -0.00001 0.00000 2.09178 A42 2.06871 0.00000 0.00000 0.00001 0.00001 2.06872 A43 2.09373 0.00000 0.00000 0.00000 -0.00001 2.09373 A44 2.09384 0.00000 0.00001 0.00001 0.00002 2.09386 A45 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A46 2.08764 0.00000 0.00001 0.00000 0.00001 2.08765 A47 2.09748 0.00000 -0.00001 0.00000 -0.00001 2.09747 A48 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09256 0.00000 0.00001 0.00000 0.00001 2.09256 A52 2.12129 0.00000 0.00000 0.00000 -0.00001 2.12129 A53 2.09090 0.00000 -0.00001 0.00000 -0.00001 2.09089 A54 2.07099 0.00000 0.00002 0.00000 0.00001 2.07100 A55 1.95577 0.00000 0.00000 0.00000 -0.00001 1.95577 A56 1.92070 0.00000 -0.00002 0.00000 -0.00002 1.92068 A57 1.96468 0.00000 0.00001 0.00002 0.00003 1.96470 A58 1.86251 0.00000 -0.00002 -0.00001 -0.00002 1.86249 A59 1.87867 0.00000 0.00002 0.00000 0.00002 1.87869 A60 1.87687 0.00000 0.00001 -0.00001 0.00000 1.87687 D1 -0.09487 0.00033 -0.00012 0.00002 -0.00010 -0.09497 D2 3.07402 -0.00033 -0.00005 -0.00002 -0.00007 3.07396 D3 3.08694 0.00033 -0.00009 0.00004 -0.00005 3.08689 D4 -0.02735 -0.00033 -0.00002 0.00000 -0.00001 -0.02737 D5 1.64242 0.00000 0.00054 0.00013 0.00067 1.64309 D6 -2.57138 0.00000 0.00050 0.00012 0.00062 -2.57075 D7 -0.47813 0.00000 0.00051 0.00012 0.00063 -0.47750 D8 -1.53882 0.00000 0.00051 0.00011 0.00062 -1.53820 D9 0.53057 0.00000 0.00047 0.00010 0.00057 0.53114 D10 2.62382 0.00000 0.00047 0.00010 0.00058 2.62439 D11 1.48353 -0.00130 0.00000 0.00000 0.00000 1.48353 D12 -0.64182 -0.00067 -0.00004 0.00000 -0.00003 -0.64185 D13 -2.82995 -0.00067 0.00002 0.00000 0.00002 -2.82993 D14 -1.68556 -0.00063 -0.00007 0.00003 -0.00004 -1.68559 D15 2.47228 -0.00001 -0.00011 0.00004 -0.00007 2.47221 D16 0.28415 -0.00001 -0.00005 0.00003 -0.00002 0.28413 D17 1.16613 -0.00016 0.00001 0.00010 0.00011 1.16624 D18 -3.02018 -0.00016 0.00002 0.00009 0.00011 -3.02007 D19 -0.93457 -0.00016 0.00001 0.00010 0.00011 -0.93446 D20 -0.95920 0.00023 -0.00005 0.00009 0.00004 -0.95915 D21 1.13768 0.00023 -0.00004 0.00008 0.00005 1.13773 D22 -3.05990 0.00023 -0.00005 0.00009 0.00004 -3.05986 D23 -2.92234 -0.00007 -0.00003 0.00010 0.00007 -2.92228 D24 -0.82547 -0.00007 -0.00002 0.00009 0.00007 -0.82540 D25 1.26014 -0.00007 -0.00003 0.00010 0.00006 1.26021 D26 1.17333 -0.00013 0.00004 0.00001 0.00005 1.17338 D27 -0.93565 -0.00013 0.00005 0.00001 0.00006 -0.93560 D28 -3.00215 -0.00013 0.00004 0.00000 0.00004 -3.00211 D29 -3.08593 0.00020 0.00009 0.00001 0.00010 -3.08583 D30 1.08827 0.00020 0.00009 0.00001 0.00011 1.08838 D31 -0.97822 0.00020 0.00009 0.00001 0.00009 -0.97813 D32 -1.06765 -0.00006 0.00008 -0.00001 0.00007 -1.06758 D33 3.10656 -0.00006 0.00009 -0.00001 0.00008 3.10664 D34 1.04006 -0.00006 0.00008 -0.00001 0.00007 1.04013 D35 -3.13191 0.00000 0.00002 -0.00016 -0.00013 -3.13204 D36 -1.04687 0.00000 0.00001 -0.00013 -0.00012 -1.04698 D37 1.03884 0.00000 0.00004 -0.00011 -0.00007 1.03877 D38 -1.01646 0.00000 0.00003 -0.00013 -0.00010 -1.01656 D39 1.06858 0.00000 0.00002 -0.00010 -0.00008 1.06850 D40 -3.12889 0.00000 0.00005 -0.00009 -0.00004 -3.12893 D41 1.06138 0.00000 0.00004 -0.00018 -0.00014 1.06125 D42 -3.13676 0.00000 0.00003 -0.00015 -0.00012 -3.13688 D43 -1.05105 0.00000 0.00006 -0.00013 -0.00007 -1.05112 D44 -3.08500 0.00000 -0.00006 0.00002 -0.00004 -3.08503 D45 -0.99931 0.00000 -0.00004 0.00004 0.00000 -0.99931 D46 1.10762 0.00000 -0.00004 0.00006 0.00002 1.10764 D47 1.08066 0.00000 -0.00008 0.00001 -0.00008 1.08059 D48 -3.11684 0.00000 -0.00006 0.00002 -0.00004 -3.11688 D49 -1.00990 0.00000 -0.00007 0.00005 -0.00002 -1.00992 D50 -1.01695 0.00000 -0.00009 0.00006 -0.00003 -1.01698 D51 1.06874 0.00000 -0.00007 0.00007 0.00001 1.06875 D52 -3.10751 0.00000 -0.00007 0.00010 0.00003 -3.10748 D53 1.19742 0.00000 0.00021 0.00023 0.00044 1.19786 D54 -1.93789 0.00000 0.00022 0.00022 0.00044 -1.93745 D55 -2.97733 0.00000 0.00022 0.00025 0.00047 -2.97686 D56 0.17055 0.00000 0.00023 0.00024 0.00047 0.17102 D57 -0.88790 0.00000 0.00021 0.00020 0.00041 -0.88749 D58 2.25998 0.00000 0.00022 0.00019 0.00041 2.26039 D59 -3.13404 0.00000 -0.00002 0.00002 0.00000 -3.13404 D60 0.01129 0.00000 -0.00002 0.00001 -0.00001 0.01128 D61 0.00158 0.00000 -0.00003 0.00003 0.00000 0.00158 D62 -3.13627 0.00000 -0.00003 0.00002 0.00000 -3.13628 D63 3.13471 0.00000 0.00001 0.00000 0.00001 3.13472 D64 -0.00958 0.00000 0.00003 -0.00003 0.00000 -0.00958 D65 -0.00079 0.00000 0.00002 -0.00001 0.00000 -0.00078 D66 3.13811 0.00000 0.00005 -0.00005 0.00000 3.13811 D67 -0.00105 0.00000 0.00001 -0.00002 -0.00001 -0.00106 D68 -3.14084 0.00000 0.00002 -0.00001 0.00000 -3.14083 D69 3.13686 0.00000 0.00001 -0.00002 0.00000 3.13685 D70 -0.00293 0.00000 0.00001 -0.00001 0.00001 -0.00292 D71 -0.00033 0.00000 0.00002 -0.00001 0.00001 -0.00032 D72 -3.14059 0.00000 0.00001 0.00001 0.00002 -3.14057 D73 3.13945 0.00000 0.00002 -0.00002 0.00000 3.13945 D74 -0.00080 0.00000 0.00001 0.00000 0.00001 -0.00079 D75 0.00111 0.00000 -0.00003 0.00003 0.00000 0.00111 D76 -3.13970 0.00000 -0.00002 0.00002 0.00000 -3.13970 D77 3.14137 0.00000 -0.00002 0.00001 -0.00001 3.14135 D78 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00054 D79 -0.00054 0.00000 0.00001 -0.00002 0.00000 -0.00054 D80 -3.13947 0.00000 -0.00001 0.00002 0.00000 -3.13946 D81 3.14027 0.00000 0.00000 -0.00001 -0.00001 3.14027 D82 0.00135 0.00000 -0.00002 0.00002 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-4.767543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5077 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0913 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1048 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5454 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9247 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8934 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8969 -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) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0959 -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) 1.0961 -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) 1.3969 -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) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0963 -DE/DX = 0.0 ! ! R34 R(29,32) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.435 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.1276 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.4021 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.2202 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.4391 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.3242 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.4394 -DE/DX = 0.0 ! ! A8 A(2,3,5) 115.3116 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.5834 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.4416 -DE/DX = -0.0004 ! ! A11 A(4,3,9) 103.518 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 109.8509 -DE/DX = 0.0 ! ! A13 A(3,5,6) 113.0352 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.8027 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.6655 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.0385 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2851 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7774 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2606 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.0641 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.4972 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4435 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1933 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.352 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5296 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2912 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2426 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5716 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7564 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.233 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3395 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8176 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.0773 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4264 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5131 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4438 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4259 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3456 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2276 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6206 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8507 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5284 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9619 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9684 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0696 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6129 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1767 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2103 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0356 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0696 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8948 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5412 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7999 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6587 -DE/DX = 0.0 ! ! A55 A(1,29,30) 112.0576 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.0477 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5676 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.7142 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.64 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5367 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -5.4355 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) 176.1286 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) 176.8688 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) -1.5671 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 94.1039 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -147.329 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -27.3946 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -88.1678 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 30.3993 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 150.3336 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 84.9999 -DE/DX = -0.0013 ! ! D12 D(1,2,3,5) -36.7734 -DE/DX = -0.0007 ! ! D13 D(1,2,3,9) -162.144 -DE/DX = -0.0007 ! ! D14 D(34,2,3,4) -96.5754 -DE/DX = -0.0006 ! ! D15 D(34,2,3,5) 141.6513 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 16.2807 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 66.8142 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) -173.0436 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -53.5471 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -54.9579 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 65.1843 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) -175.3192 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -167.4379 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -47.2957 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 72.2009 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 67.2267 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -53.609 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -172.0103 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -176.8109 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 62.3535 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -56.0479 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -61.1718 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.9925 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.5912 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -179.4452 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.9811 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.5212 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.2389 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.2252 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.2725 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.8128 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.7231 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.2207 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.7573 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.2564 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.462 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.9175 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.5815 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.8631 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.2667 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.2342 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.0474 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.6071 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.0328 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.5883 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.7718 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.873 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.4871 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5673 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6468 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0906 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6953 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6058 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5487 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.045 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8004 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.06 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9567 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7286 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.168 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.019 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9424 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8775 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0459 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0636 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8916 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.987 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0318 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.031 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8781 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9243 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00950809 RMS(Int)= 0.00512255 Iteration 2 RMS(Cart)= 0.00011237 RMS(Int)= 0.00512239 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00512239 Iteration 1 RMS(Cart)= 0.00579815 RMS(Int)= 0.00310662 Iteration 2 RMS(Cart)= 0.00352868 RMS(Int)= 0.00345760 Iteration 3 RMS(Cart)= 0.00214491 RMS(Int)= 0.00394923 Iteration 4 RMS(Cart)= 0.00130281 RMS(Int)= 0.00431634 Iteration 5 RMS(Cart)= 0.00079096 RMS(Int)= 0.00455800 Iteration 6 RMS(Cart)= 0.00048007 RMS(Int)= 0.00471044 Iteration 7 RMS(Cart)= 0.00029133 RMS(Int)= 0.00480484 Iteration 8 RMS(Cart)= 0.00017678 RMS(Int)= 0.00486277 Iteration 9 RMS(Cart)= 0.00010726 RMS(Int)= 0.00489815 Iteration 10 RMS(Cart)= 0.00006508 RMS(Int)= 0.00491970 Iteration 11 RMS(Cart)= 0.00003948 RMS(Int)= 0.00493281 Iteration 12 RMS(Cart)= 0.00002395 RMS(Int)= 0.00494077 Iteration 13 RMS(Cart)= 0.00001453 RMS(Int)= 0.00494560 Iteration 14 RMS(Cart)= 0.00000882 RMS(Int)= 0.00494854 Iteration 15 RMS(Cart)= 0.00000535 RMS(Int)= 0.00495032 Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.00495140 Iteration 17 RMS(Cart)= 0.00000197 RMS(Int)= 0.00495206 Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00495245 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.00495269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048651 0.021959 -0.148155 2 6 0 0.473974 0.831297 0.833183 3 6 0 1.505949 0.591429 1.926365 4 1 0 2.494985 0.904749 1.546447 5 6 0 1.582575 -0.851230 2.475144 6 1 0 1.956861 -1.569104 1.740428 7 1 0 2.249936 -0.902594 3.343252 8 1 0 0.592174 -1.197233 2.793382 9 14 0 1.229754 1.831003 3.372574 10 6 0 -0.400211 1.452443 4.258420 11 1 0 -0.583098 2.153468 5.081307 12 1 0 -1.241061 1.535605 3.559637 13 1 0 -0.421371 0.438008 4.672626 14 6 0 1.189648 3.607372 2.708474 15 1 0 1.090189 4.321031 3.534916 16 1 0 2.107841 3.860173 2.164993 17 1 0 0.347860 3.773239 2.026361 18 6 0 2.682260 1.678282 4.581304 19 6 0 3.971147 2.104160 4.205016 20 6 0 5.059393 1.995215 5.071147 21 6 0 4.884195 1.454183 6.346617 22 6 0 3.617868 1.025905 6.745823 23 6 0 2.534091 1.137937 5.871655 24 1 0 1.556488 0.798961 6.206702 25 1 0 3.472699 0.605147 7.737862 26 1 0 5.729553 1.368533 7.024692 27 1 0 6.042674 2.333164 4.753082 28 1 0 4.133290 2.533620 3.217680 29 6 0 0.559031 -1.336168 -0.558319 30 1 0 -0.003046 -2.150246 -0.079361 31 1 0 0.445764 -1.469109 -1.640664 32 1 0 1.615961 -1.477252 -0.318013 33 1 0 -0.762653 0.404848 -0.768906 34 1 0 -0.048787 1.787848 0.885788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341250 0.000000 3 C 2.598393 1.522352 0.000000 4 H 3.104118 2.144441 1.104853 0.000000 5 C 3.161816 2.599218 1.545411 2.185963 0.000000 6 H 3.120817 2.963777 2.214903 2.539125 1.093270 7 H 4.229702 3.529996 2.189336 2.560283 1.096185 8 H 3.230245 2.823347 2.187697 3.097397 1.096307 9 Si 4.130760 2.831805 1.924668 2.406968 2.850305 10 C 4.654639 3.589188 3.132615 4.004613 3.523979 11 H 5.682403 4.572974 4.093622 4.850683 4.528845 12 H 4.207398 3.297112 3.332433 4.290565 3.853055 13 H 4.861475 3.962025 3.358578 4.300694 3.241429 14 C 4.724128 3.425711 3.131718 3.218444 4.481961 15 H 5.756026 4.456156 4.082919 4.195050 5.302627 16 H 4.931816 3.690167 3.332253 3.044176 4.750729 17 H 4.346279 3.177200 3.387489 3.615065 4.807457 18 C 5.661015 4.431966 3.100591 3.137480 3.470397 19 C 6.218652 5.021918 3.682093 3.268888 4.175172 20 C 7.499493 6.351466 4.948458 4.493197 5.189388 21 C 8.222884 7.087735 5.629877 5.389975 5.586048 22 C 7.827781 6.699348 5.279787 5.320626 5.089672 23 C 6.607642 5.452001 4.113522 4.331666 4.049501 24 H 6.577348 5.481568 4.285663 4.754991 4.080237 25 H 8.617046 7.531142 6.135291 6.275294 5.778392 26 H 9.248548 8.139074 6.666008 6.378769 6.543941 27 H 8.080353 6.973638 5.621907 4.990889 5.934800 28 H 5.858461 4.687678 3.513193 2.851365 4.302873 29 C 1.507724 2.577095 3.284195 3.633135 3.238009 30 H 2.173909 3.154344 3.717094 4.268069 3.275230 31 H 2.146758 3.378252 4.253646 4.471262 4.314393 32 H 2.175535 2.821133 3.054305 3.150052 2.862646 33 H 1.090940 2.068283 3.527868 4.027775 4.195437 34 H 2.048632 1.091345 2.220680 2.772563 3.485990 6 7 8 9 10 6 H 0.000000 7 H 1.760446 0.000000 8 H 1.763340 1.771255 0.000000 9 Si 3.841004 2.917908 3.148362 0.000000 10 C 4.585392 3.661559 3.186213 1.893362 0.000000 11 H 5.609848 4.515134 4.224105 2.512008 1.096369 12 H 4.814088 4.263649 3.378802 2.495432 1.096468 13 H 4.275777 3.271136 2.689395 2.521266 1.095943 14 C 5.321807 4.676212 4.842357 1.896873 3.094141 15 H 6.218119 5.354252 5.590093 2.499215 3.312635 16 H 5.447945 4.908405 5.316905 2.519290 4.058316 17 H 5.586704 5.216849 5.035236 2.522361 3.305721 18 C 4.375191 2.894927 3.979160 1.895818 3.107553 19 C 4.860495 3.570123 4.930453 2.877987 4.419995 20 C 5.781329 4.390441 5.944408 4.192643 5.546387 21 C 6.239112 4.638310 6.170651 4.726718 5.682035 22 C 5.877669 4.143409 5.451510 4.210710 4.744899 23 C 4.972756 3.261493 4.324330 2.902936 3.363267 24 H 5.071058 3.402279 4.070067 3.033834 2.837518 25 H 6.557007 4.804272 5.999491 5.058584 5.274833 26 H 7.126455 5.551464 7.133008 5.813780 6.725571 27 H 6.402940 5.180986 6.783220 5.032113 6.521589 28 H 4.873547 3.920505 5.161279 2.991351 4.775428 29 C 2.700449 4.274272 3.354742 5.092421 5.647784 30 H 2.736895 4.283322 3.084667 5.411654 5.652739 31 H 3.704753 5.330609 4.444785 6.052928 6.637043 32 H 2.088500 3.759923 3.287450 4.971332 5.795844 33 H 4.193925 5.262599 4.134261 4.812012 5.148090 34 H 4.002769 4.308333 3.600063 2.796539 3.407439 11 12 13 14 15 11 H 0.000000 12 H 1.769222 0.000000 13 H 1.770869 1.765037 0.000000 14 C 3.299516 3.305306 4.061791 0.000000 15 H 3.144765 3.632346 4.319382 1.096453 0.000000 16 H 4.319594 4.308572 4.939266 1.096521 1.767681 17 H 3.580926 3.143662 4.326453 1.096082 1.768295 18 C 3.337420 4.056675 3.343523 3.075187 3.257873 19 C 4.638046 5.282696 4.721116 3.498003 3.696413 20 C 5.644720 6.495508 5.711610 4.812090 4.850155 21 C 5.655202 6.729981 5.655430 5.614445 5.524397 22 C 4.657267 5.832733 4.578124 5.372189 5.249470 23 C 3.372361 4.444697 3.265321 4.232180 4.204436 24 H 2.771107 3.921208 2.528952 4.501038 4.445318 25 H 5.089605 6.367327 4.958568 6.286528 6.094990 26 H 6.651499 7.786140 6.650711 6.652284 6.513023 27 H 6.636330 7.423827 6.736613 5.418107 5.473815 28 H 5.085464 5.476917 5.220478 3.174471 3.543437 29 C 6.729591 5.333383 5.609961 5.958876 7.002900 30 H 6.744695 5.325457 5.427287 6.507282 7.492369 31 H 7.704967 6.238335 6.651815 6.725996 7.792794 32 H 6.868089 5.681202 5.720614 5.932518 6.981518 33 H 6.108592 4.499308 5.452324 5.114666 6.106750 34 H 4.245178 2.938471 4.037452 2.857722 3.838250 16 17 18 19 20 16 H 0.000000 17 H 1.767572 0.000000 18 C 3.305929 4.045491 0.000000 19 C 3.273712 4.545390 1.408614 0.000000 20 C 4.542627 5.884780 2.447683 1.395110 0.000000 21 C 5.566230 6.679892 2.831089 2.417143 1.396507 22 C 5.594396 6.365070 2.446651 2.782649 2.412901 23 C 4.618615 5.148854 1.406745 2.403415 2.784401 24 H 5.100042 5.270897 2.163905 3.397185 3.871802 25 H 6.596584 7.240350 3.426408 3.869947 3.400185 26 H 6.552995 7.728424 3.918173 3.403485 2.158282 27 H 4.951047 6.476089 3.427938 2.155004 1.087298 28 H 2.640140 4.157569 2.167155 1.088834 2.140768 29 C 6.067718 5.729851 6.325404 6.794686 7.939916 30 H 6.754118 6.296417 6.602295 7.228421 8.327117 31 H 6.756240 6.398349 7.322628 7.705099 8.850736 32 H 5.907231 5.888279 5.924331 6.231469 7.277245 33 H 5.365331 4.515840 6.489516 7.073643 8.398316 34 H 3.252990 2.323793 4.596462 5.222758 6.607097 21 22 23 24 25 21 C 0.000000 22 C 1.395124 0.000000 23 C 2.418386 1.396888 0.000000 24 H 3.394485 2.142766 1.087598 0.000000 25 H 2.156095 1.087315 2.155825 2.460464 0.000000 26 H 1.087084 2.157400 3.404945 4.290454 2.486917 27 H 2.157321 3.399945 3.871683 4.959098 4.301131 28 H 3.394007 3.871260 3.398375 4.310824 4.958572 29 C 8.612272 8.263556 7.167051 7.163742 9.004709 30 H 8.841393 8.353568 7.256983 7.116499 8.987880 31 H 9.593850 9.307014 8.221480 8.243725 10.070831 32 H 7.980724 7.757011 6.781900 6.910614 8.525315 33 H 9.144324 8.720426 7.450033 7.361579 9.504917 34 H 7.366566 6.954490 5.652655 5.645079 7.794265 26 27 28 29 30 26 H 0.000000 27 H 2.487724 0.000000 28 H 4.289385 2.458330 0.000000 29 C 9.568268 8.470261 6.481416 0.000000 30 H 9.783255 8.944507 7.065293 1.099115 0.000000 31 H 10.538455 9.309278 7.295423 1.096346 1.761546 32 H 8.884562 7.735054 5.909752 1.093048 1.769480 33 H 10.189092 8.973474 6.662942 2.195982 2.753359 34 H 8.441041 7.235967 4.845995 3.494905 4.054897 31 32 33 34 31 H 0.000000 32 H 1.766022 0.000000 33 H 2.394150 3.066499 0.000000 34 H 4.151543 3.857642 2.271631 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0703257 0.3177317 0.2985039 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2682661655 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008800 -0.000306 -0.003946 Rot= 1.000000 0.000028 0.000364 -0.000024 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) = -796.931264203 A.U. after 12 cycles NFock= 12 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 0.001466880 0.000667006 -0.001337935 2 6 -0.003540513 -0.003576082 0.002820572 3 6 -0.000775368 0.005912764 0.000914193 4 1 0.000995328 -0.004488743 -0.001206560 5 6 0.001378817 0.000826858 -0.001305467 6 1 0.000119971 -0.000126269 0.000104272 7 1 -0.000009686 0.000071318 -0.000028670 8 1 0.000002607 0.000363124 -0.000158612 9 14 -0.000971307 -0.000435361 0.001072254 10 6 -0.000010755 0.000252050 0.000207341 11 1 -0.000086523 -0.000033354 0.000048401 12 1 0.000022273 -0.000006601 -0.000012223 13 1 0.000034050 -0.000007326 -0.000007855 14 6 0.000080940 -0.000053709 -0.000112816 15 1 0.000035974 -0.000063973 0.000019626 16 1 0.000002377 0.000065679 -0.000021065 17 1 0.000061252 0.000069023 0.000098239 18 6 0.000023462 0.000037330 -0.000035872 19 6 0.000003111 -0.000025033 0.000029680 20 6 0.000010495 0.000006186 -0.000010141 21 6 -0.000000070 0.000004221 -0.000004966 22 6 -0.000002492 0.000006821 -0.000004708 23 6 0.000000154 -0.000018334 0.000005527 24 1 -0.000002383 0.000010817 0.000000646 25 1 -0.000002070 0.000006520 -0.000000230 26 1 -0.000002572 0.000008066 -0.000001932 27 1 -0.000002745 0.000002304 0.000002223 28 1 0.000012699 0.000013872 -0.000002780 29 6 0.000187168 0.000024813 -0.000224642 30 1 -0.000007317 0.000035361 0.000002429 31 1 0.000019715 -0.000027653 0.000006542 32 1 -0.000143157 0.000022789 -0.000051479 33 1 0.000019219 -0.000003956 -0.000037071 34 1 0.001080466 0.000459474 -0.000766921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005912764 RMS 0.001017938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779052 RMS 0.000433280 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 --- 0.00031 0.00078 0.00098 0.00127 0.00222 Eigenvalues --- 0.00307 0.01052 0.01409 0.01971 0.02016 Eigenvalues --- 0.02074 0.02126 0.02145 0.02156 0.02210 Eigenvalues --- 0.02295 0.02483 0.02801 0.03043 0.03184 Eigenvalues --- 0.03368 0.03846 0.04481 0.04791 0.05020 Eigenvalues --- 0.05269 0.05341 0.05430 0.05581 0.05705 Eigenvalues --- 0.06763 0.07152 0.08641 0.09438 0.12900 Eigenvalues --- 0.13395 0.13702 0.13990 0.14788 0.15326 Eigenvalues --- 0.15524 0.15849 0.15938 0.15966 0.15998 Eigenvalues --- 0.16003 0.16021 0.16028 0.16065 0.16212 Eigenvalues --- 0.16348 0.16604 0.16902 0.17319 0.17813 Eigenvalues --- 0.18585 0.19287 0.19751 0.20066 0.20303 Eigenvalues --- 0.21082 0.22004 0.22067 0.23586 0.28755 Eigenvalues --- 0.30204 0.32219 0.33514 0.33764 0.33836 Eigenvalues --- 0.33936 0.34052 0.34085 0.34091 0.34123 Eigenvalues --- 0.34152 0.34233 0.34391 0.34520 0.34602 Eigenvalues --- 0.34770 0.34921 0.35008 0.35123 0.35129 Eigenvalues --- 0.35143 0.35153 0.40442 0.41359 0.41395 Eigenvalues --- 0.44519 0.45559 0.46226 0.46345 0.60732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.55537725D-04 EMin= 3.14173050D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04038640 RMS(Int)= 0.00075163 Iteration 2 RMS(Cart)= 0.00108010 RMS(Int)= 0.00007144 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007144 Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000367 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 0.00027 0.00000 0.00051 0.00051 2.53510 R2 2.84919 0.00003 0.00000 0.00163 0.00163 2.85082 R3 2.06158 0.00001 0.00000 -0.00006 -0.00006 2.06152 R4 2.87683 -0.00003 0.00000 -0.00234 -0.00234 2.87449 R5 2.06234 -0.00015 0.00000 -0.00014 -0.00014 2.06221 R6 2.08787 0.00003 0.00000 0.00016 0.00016 2.08803 R7 2.92040 -0.00148 0.00000 -0.00020 -0.00020 2.92021 R8 3.63710 0.00095 0.00000 0.00210 0.00210 3.63919 R9 2.06598 0.00005 0.00000 -0.00017 -0.00017 2.06581 R10 2.07149 -0.00003 0.00000 0.00000 0.00000 2.07148 R11 2.07172 -0.00016 0.00000 -0.00022 -0.00022 2.07150 R12 3.57793 0.00010 0.00000 -0.00064 -0.00064 3.57730 R13 3.58457 0.00002 0.00000 0.00028 0.00028 3.58485 R14 3.58258 0.00002 0.00000 0.00011 0.00011 3.58269 R15 2.07184 0.00003 0.00000 -0.00006 -0.00006 2.07177 R16 2.07202 -0.00001 0.00000 0.00006 0.00006 2.07208 R17 2.07103 0.00000 0.00000 -0.00003 -0.00003 2.07100 R18 2.07200 -0.00003 0.00000 0.00004 0.00004 2.07204 R19 2.07212 0.00003 0.00000 0.00002 0.00002 2.07215 R20 2.07130 -0.00010 0.00000 -0.00009 -0.00009 2.07121 R21 2.66189 0.00002 0.00000 -0.00014 -0.00014 2.66175 R22 2.65836 0.00000 0.00000 0.00008 0.00008 2.65845 R23 2.63638 -0.00001 0.00000 0.00002 0.00002 2.63639 R24 2.05760 0.00001 0.00000 0.00006 0.00006 2.05766 R25 2.63902 -0.00001 0.00000 -0.00001 -0.00001 2.63901 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63640 0.00000 0.00000 0.00003 0.00003 2.63643 R28 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R29 2.63974 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05526 0.00000 0.00000 -0.00001 -0.00001 2.05525 R32 2.07703 -0.00002 0.00000 -0.00030 -0.00030 2.07673 R33 2.07179 0.00000 0.00000 -0.00058 -0.00058 2.07121 R34 2.06556 -0.00016 0.00000 -0.00042 -0.00042 2.06515 A1 2.25912 0.00028 0.00000 0.00765 0.00764 2.26677 A2 2.02680 -0.00012 0.00000 -0.00503 -0.00504 2.02176 A3 1.99665 -0.00016 0.00000 -0.00236 -0.00236 1.99428 A4 2.27219 0.00055 0.00000 0.01204 0.01161 2.28380 A5 1.99573 -0.00013 0.00000 -0.00113 -0.00156 1.99417 A6 2.01330 -0.00034 0.00000 -0.00772 -0.00815 2.00514 A7 1.89148 0.00023 0.00000 -0.00208 -0.00255 1.88893 A8 2.02161 -0.00032 0.00000 -0.00114 -0.00120 2.02040 A9 1.91858 0.00088 0.00000 0.01065 0.01060 1.92918 A10 1.92032 -0.00178 0.00000 -0.02957 -0.02958 1.89074 A11 1.77644 0.00166 0.00000 0.03082 0.03078 1.80722 A12 1.91932 -0.00043 0.00000 -0.00483 -0.00476 1.91456 A13 1.97285 0.00034 0.00000 0.00023 0.00022 1.97307 A14 1.93387 -0.00007 0.00000 -0.00022 -0.00022 1.93364 A15 1.93148 -0.00055 0.00000 0.00102 0.00101 1.93249 A16 1.86817 -0.00009 0.00000 -0.00245 -0.00245 1.86572 A17 1.87248 0.00015 0.00000 0.00147 0.00147 1.87395 A18 1.88107 0.00024 0.00000 -0.00011 -0.00011 1.88096 A19 1.92445 0.00026 0.00000 -0.00031 -0.00031 1.92414 A20 1.92101 -0.00002 0.00000 0.00413 0.00413 1.92514 A21 1.89363 -0.00015 0.00000 -0.00312 -0.00312 1.89050 A22 1.91011 -0.00005 0.00000 0.00066 0.00066 1.91076 A23 1.92321 -0.00004 0.00000 0.00074 0.00074 1.92396 A24 1.89110 -0.00001 0.00000 -0.00214 -0.00213 1.88897 A25 1.94650 0.00016 0.00000 0.00087 0.00087 1.94737 A26 1.92500 -0.00005 0.00000 -0.00117 -0.00117 1.92383 A27 1.95899 -0.00008 0.00000 -0.00048 -0.00049 1.95851 A28 1.87749 -0.00004 0.00000 0.00030 0.00030 1.87779 A29 1.88069 -0.00004 0.00000 0.00033 0.00033 1.88102 A30 1.87157 0.00003 0.00000 0.00019 0.00019 1.87177 A31 1.92577 -0.00014 0.00000 -0.00208 -0.00208 1.92368 A32 1.95166 0.00009 0.00000 0.00004 0.00004 1.95170 A33 1.95608 0.00011 0.00000 0.00217 0.00217 1.95826 A34 1.87495 -0.00001 0.00000 -0.00030 -0.00030 1.87465 A35 1.87644 -0.00001 0.00000 -0.00082 -0.00082 1.87562 A36 1.87524 -0.00006 0.00000 0.00093 0.00093 1.87617 A37 2.10176 0.00003 0.00000 0.00033 0.00033 2.10209 A38 2.13538 -0.00002 0.00000 -0.00031 -0.00031 2.13508 A39 2.04602 -0.00001 0.00000 -0.00002 -0.00002 2.04600 A40 2.12267 0.00001 0.00000 0.00001 0.00001 2.12269 A41 2.09179 0.00001 0.00000 -0.00003 -0.00003 2.09175 A42 2.06872 -0.00002 0.00000 0.00002 0.00002 2.06874 A43 2.09372 -0.00001 0.00000 0.00005 0.00005 2.09378 A44 2.09386 0.00001 0.00000 -0.00008 -0.00008 2.09378 A45 2.09560 0.00000 0.00000 0.00003 0.00003 2.09563 A46 2.08765 0.00000 0.00000 -0.00006 -0.00006 2.08759 A47 2.09747 0.00000 0.00000 0.00004 0.00004 2.09751 A48 2.09807 0.00000 0.00000 0.00002 0.00002 2.09808 A49 2.09502 0.00001 0.00000 0.00000 0.00000 2.09501 A50 2.09561 0.00000 0.00000 0.00005 0.00005 2.09566 A51 2.09256 0.00000 0.00000 -0.00005 -0.00005 2.09251 A52 2.12129 0.00000 0.00000 0.00001 0.00001 2.12130 A53 2.09089 0.00000 0.00000 0.00007 0.00007 2.09097 A54 2.07100 0.00000 0.00000 -0.00009 -0.00009 2.07092 A55 1.95575 -0.00005 0.00000 0.00117 0.00117 1.95692 A56 1.92072 0.00005 0.00000 -0.00085 -0.00085 1.91987 A57 1.96469 0.00001 0.00000 0.00084 0.00084 1.96553 A58 1.86247 0.00000 0.00000 0.00093 0.00093 1.86340 A59 1.87873 0.00002 0.00000 -0.00125 -0.00125 1.87748 A60 1.87684 -0.00002 0.00000 -0.00092 -0.00092 1.87592 D1 -0.11709 0.00058 0.00000 0.03634 0.03640 -0.08069 D2 3.09607 -0.00088 0.00000 -0.02089 -0.02096 3.07511 D3 3.06477 0.00068 0.00000 0.02770 0.02777 3.09254 D4 -0.00525 -0.00077 0.00000 -0.02953 -0.02959 -0.03484 D5 1.64312 0.00005 0.00000 -0.05277 -0.05277 1.59035 D6 -2.57074 0.00005 0.00000 -0.05141 -0.05142 -2.62215 D7 -0.47750 0.00005 0.00000 -0.05261 -0.05261 -0.53011 D8 -1.53818 -0.00005 0.00000 -0.04431 -0.04431 -1.58248 D9 0.53116 -0.00005 0.00000 -0.04296 -0.04295 0.48820 D10 2.62439 -0.00005 0.00000 -0.04415 -0.04414 2.58025 D11 1.57079 -0.00278 0.00000 0.00000 0.00001 1.57080 D12 -0.59642 -0.00037 0.00000 0.04182 0.04184 -0.55457 D13 -2.78479 -0.00029 0.00000 0.04024 0.04024 -2.74455 D14 -1.64296 -0.00131 0.00000 0.05793 0.05788 -1.58508 D15 2.47302 0.00110 0.00000 0.09975 0.09972 2.57274 D16 0.28464 0.00118 0.00000 0.09817 0.09811 0.38276 D17 1.17738 -0.00064 0.00000 0.01834 0.01839 1.19577 D18 -3.00892 -0.00057 0.00000 0.01518 0.01524 -2.99369 D19 -0.92332 -0.00067 0.00000 0.01556 0.01562 -0.90771 D20 -0.97479 0.00074 0.00000 0.04620 0.04615 -0.92864 D21 1.12209 0.00082 0.00000 0.04304 0.04300 1.16509 D22 -3.07549 0.00071 0.00000 0.04342 0.04338 -3.03211 D23 -2.91780 -0.00005 0.00000 0.02783 0.02782 -2.88998 D24 -0.82092 0.00002 0.00000 0.02468 0.02467 -0.79625 D25 1.26468 -0.00009 0.00000 0.02506 0.02505 1.28973 D26 1.18223 -0.00053 0.00000 0.00029 0.00019 1.18242 D27 -0.92675 -0.00062 0.00000 -0.00301 -0.00311 -0.92986 D28 -2.99325 -0.00051 0.00000 -0.00095 -0.00105 -2.99430 D29 -3.09878 0.00091 0.00000 0.01741 0.01753 -3.08125 D30 1.07543 0.00081 0.00000 0.01411 0.01423 1.08966 D31 -0.99107 0.00093 0.00000 0.01617 0.01630 -0.97478 D32 -1.06346 -0.00046 0.00000 -0.00262 -0.00264 -1.06611 D33 3.11075 -0.00055 0.00000 -0.00592 -0.00595 3.10480 D34 1.04424 -0.00044 0.00000 -0.00386 -0.00388 1.04036 D35 -3.13204 -0.00005 0.00000 -0.00215 -0.00215 -3.13419 D36 -1.04698 -0.00002 0.00000 -0.00198 -0.00198 -1.04897 D37 1.03877 -0.00006 0.00000 -0.00286 -0.00285 1.03591 D38 -1.01656 0.00005 0.00000 0.00321 0.00321 -1.01335 D39 1.06850 0.00008 0.00000 0.00338 0.00338 1.07187 D40 -3.12893 0.00004 0.00000 0.00251 0.00250 -3.12643 D41 1.06125 -0.00001 0.00000 0.00145 0.00145 1.06270 D42 -3.13688 0.00002 0.00000 0.00161 0.00161 -3.13526 D43 -1.05113 -0.00002 0.00000 0.00074 0.00074 -1.05038 D44 -3.08503 0.00018 0.00000 0.01795 0.01795 -3.06708 D45 -0.99931 0.00014 0.00000 0.01620 0.01620 -0.98311 D46 1.10764 0.00021 0.00000 0.01897 0.01897 1.12661 D47 1.08059 -0.00010 0.00000 0.01528 0.01528 1.09586 D48 -3.11688 -0.00014 0.00000 0.01353 0.01353 -3.10335 D49 -1.00992 -0.00007 0.00000 0.01630 0.01630 -0.99363 D50 -1.01698 -0.00002 0.00000 0.01527 0.01527 -1.00170 D51 1.06875 -0.00006 0.00000 0.01353 0.01353 1.08227 D52 -3.10748 0.00001 0.00000 0.01629 0.01629 -3.09119 D53 1.19786 -0.00011 0.00000 -0.01216 -0.01216 1.18570 D54 -1.93745 -0.00011 0.00000 -0.01309 -0.01308 -1.95054 D55 -2.97686 0.00009 0.00000 -0.01405 -0.01405 -2.99090 D56 0.17102 0.00010 0.00000 -0.01497 -0.01497 0.15605 D57 -0.88749 0.00000 0.00000 -0.01411 -0.01412 -0.90161 D58 2.26038 0.00001 0.00000 -0.01504 -0.01504 2.24534 D59 -3.13404 0.00001 0.00000 -0.00142 -0.00142 -3.13546 D60 0.01128 0.00001 0.00000 -0.00197 -0.00197 0.00932 D61 0.00158 0.00000 0.00000 -0.00055 -0.00055 0.00104 D62 -3.13628 0.00000 0.00000 -0.00109 -0.00109 -3.13737 D63 3.13472 0.00000 0.00000 0.00137 0.00137 3.13609 D64 -0.00958 -0.00001 0.00000 0.00165 0.00165 -0.00793 D65 -0.00078 0.00000 0.00000 0.00047 0.00047 -0.00031 D66 3.13811 0.00000 0.00000 0.00075 0.00075 3.13886 D67 -0.00106 0.00000 0.00000 0.00030 0.00030 -0.00076 D68 -3.14083 0.00000 0.00000 -0.00004 -0.00004 -3.14088 D69 3.13685 0.00000 0.00000 0.00084 0.00084 3.13769 D70 -0.00292 0.00000 0.00000 0.00049 0.00049 -0.00244 D71 -0.00032 0.00000 0.00000 0.00004 0.00004 -0.00028 D72 -3.14057 0.00000 0.00000 -0.00016 -0.00016 -3.14073 D73 3.13945 0.00000 0.00000 0.00039 0.00039 3.13984 D74 -0.00079 0.00000 0.00000 0.00019 0.00019 -0.00060 D75 0.00111 0.00000 0.00000 -0.00011 -0.00011 0.00100 D76 -3.13970 0.00000 0.00000 -0.00029 -0.00029 -3.13999 D77 3.14135 0.00000 0.00000 0.00008 0.00008 3.14144 D78 0.00054 0.00000 0.00000 -0.00009 -0.00009 0.00045 D79 -0.00054 0.00000 0.00000 -0.00015 -0.00015 -0.00070 D80 -3.13946 0.00000 0.00000 -0.00043 -0.00043 -3.13989 D81 3.14027 0.00000 0.00000 0.00002 0.00002 3.14029 D82 0.00135 0.00000 0.00000 -0.00025 -0.00025 0.00109 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.167212 0.001800 NO RMS Displacement 0.040282 0.001200 NO Predicted change in Energy=-2.412056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059977 0.025643 -0.158597 2 6 0 0.501823 0.840936 0.810807 3 6 0 1.524318 0.612691 1.913618 4 1 0 2.518426 0.903480 1.528805 5 6 0 1.616395 -0.831484 2.455701 6 1 0 2.026951 -1.536421 1.728000 7 1 0 2.262186 -0.874549 3.340414 8 1 0 0.625952 -1.200670 2.746151 9 14 0 1.229612 1.835714 3.371694 10 6 0 -0.399603 1.431361 4.246739 11 1 0 -0.592923 2.120319 5.077350 12 1 0 -1.237852 1.515054 3.544855 13 1 0 -0.412427 0.411617 4.648000 14 6 0 1.178429 3.621251 2.733006 15 1 0 1.086685 4.321309 3.571909 16 1 0 2.090736 3.884283 2.184468 17 1 0 0.328895 3.797304 2.063235 18 6 0 2.680321 1.680222 4.582322 19 6 0 3.969871 2.106807 4.209409 20 6 0 5.056208 1.997245 5.077869 21 6 0 4.878441 1.454511 6.352255 22 6 0 3.611401 1.025104 6.748022 23 6 0 2.529541 1.137848 5.871568 24 1 0 1.551462 0.797572 6.203878 25 1 0 3.464171 0.602754 7.739080 26 1 0 5.722326 1.368246 7.032067 27 1 0 6.040079 2.335773 4.762270 28 1 0 4.134199 2.536887 3.222671 29 6 0 0.505994 -1.367079 -0.529047 30 1 0 -0.071973 -2.140197 -0.003737 31 1 0 0.357279 -1.535420 -1.601821 32 1 0 1.562945 -1.541335 -0.312804 33 1 0 -0.723751 0.430903 -0.800169 34 1 0 0.038489 1.828964 0.811473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341519 0.000000 3 C 2.604418 1.521112 0.000000 4 H 3.108358 2.141522 1.104938 0.000000 5 C 3.160958 2.597101 1.545307 2.164000 0.000000 6 H 3.141381 2.969694 2.214899 2.496867 1.093180 7 H 4.231211 3.527134 2.189082 2.551269 1.096183 8 H 3.203393 2.815869 2.188253 3.080720 1.096192 9 Si 4.136104 2.842077 1.925779 2.434408 2.846504 10 C 4.646960 3.600944 3.132913 4.022525 3.520302 11 H 5.677066 4.586794 4.094491 4.873742 4.524077 12 H 4.197411 3.309973 3.332383 4.306751 3.852171 13 H 4.845154 3.967898 3.356823 4.308272 3.235366 14 C 4.747704 3.447143 3.137271 3.260670 4.482807 15 H 5.781310 4.480931 4.085988 4.231514 5.298848 16 H 4.950054 3.697776 3.331292 3.081883 4.747317 17 H 4.385690 3.215368 3.404876 3.667953 4.820515 18 C 5.663934 4.435604 3.098056 3.154918 3.458775 19 C 6.220770 5.017995 3.672025 3.277244 4.153058 20 C 7.501341 6.347227 4.940012 4.498057 5.168151 21 C 8.224989 7.087940 5.626748 5.398053 5.572238 22 C 7.830257 6.704768 5.281805 5.333818 5.084386 23 C 6.610494 5.459953 4.117236 4.349096 4.047252 24 H 6.580386 5.494436 4.294328 4.775201 4.087403 25 H 8.619448 7.538780 6.139963 6.289069 5.778010 26 H 9.250428 8.138536 6.662781 6.384894 6.529977 27 H 8.081661 6.965692 5.610341 4.990872 5.909378 28 H 5.859914 4.678406 3.496802 2.854457 4.274751 29 C 1.508588 2.582742 3.305009 3.666071 3.229330 30 H 2.175374 3.143227 3.715210 4.280516 3.257630 31 H 2.146673 3.389504 4.281900 4.518806 4.306319 32 H 2.176721 2.839665 3.098108 3.206491 2.858560 33 H 1.090908 2.065286 3.528668 4.019846 4.203641 34 H 2.047795 1.091274 2.213985 2.742475 3.503035 6 7 8 9 10 6 H 0.000000 7 H 1.758775 0.000000 8 H 1.764130 1.771091 0.000000 9 Si 3.835202 2.900467 3.158376 0.000000 10 C 4.586931 3.636450 3.198612 1.893025 0.000000 11 H 5.608354 4.487520 4.236640 2.512349 1.096335 12 H 4.824044 4.242908 3.389226 2.494231 1.096498 13 H 4.274555 3.243079 2.700876 2.520575 1.095925 14 C 5.322745 4.664300 4.853486 1.897020 3.094704 15 H 6.212657 5.332198 5.602357 2.497739 3.319073 16 H 5.440264 4.900213 5.321450 2.519460 4.058518 17 H 5.607531 5.214884 5.053154 2.524123 3.300922 18 C 4.349810 2.871242 3.986414 1.895878 3.108131 19 C 4.817203 3.543984 4.925680 2.878242 4.421529 20 C 5.734529 4.367209 5.940601 4.192846 5.547690 21 C 6.201646 4.619577 6.175567 4.726839 5.682559 22 C 5.854274 4.128057 5.466438 4.210653 4.744430 23 C 4.957164 3.244682 4.342873 2.902791 3.362454 24 H 5.070217 3.391245 4.099441 3.033577 2.835267 25 H 6.540242 4.793272 6.019732 5.058409 5.273688 26 H 7.087032 5.534528 7.137327 5.813891 6.726072 27 H 6.348691 5.157549 6.773768 5.032330 6.523284 28 H 4.823523 3.893095 5.148223 2.991734 4.777683 29 C 2.726948 4.277794 3.281615 5.098753 5.608877 30 H 2.787281 4.270071 2.988594 5.375456 5.561467 31 H 3.724984 5.337706 4.369107 6.071356 6.601539 32 H 2.092893 3.778827 3.217329 5.009101 5.786013 33 H 4.222364 5.269198 4.130389 4.815970 5.155314 34 H 4.014949 4.318489 3.642358 2.823748 3.485837 11 12 13 14 15 11 H 0.000000 12 H 1.769412 0.000000 13 H 1.771040 1.765170 0.000000 14 C 3.299460 3.306597 4.061992 0.000000 15 H 3.151475 3.644074 4.323309 1.096475 0.000000 16 H 4.322310 4.306205 4.939051 1.096532 1.767513 17 H 3.570283 3.139835 4.323592 1.096037 1.767746 18 C 3.339591 4.056563 3.343466 3.072986 3.245913 19 C 4.644631 5.283198 4.719170 3.502207 3.690960 20 C 5.650472 6.495986 5.710076 4.813829 4.840072 21 C 5.657253 6.730096 5.655563 5.611043 5.506929 22 C 4.654781 5.832289 4.580137 5.364671 5.227510 23 C 3.368355 4.443999 3.267982 4.224140 4.183860 24 H 2.759912 3.919880 2.535070 4.489908 4.422669 25 H 5.084076 6.366541 4.961787 6.276681 6.070042 26 H 6.653489 7.786288 6.650873 6.648681 6.494801 27 H 6.643976 7.424551 6.734261 5.422730 5.467671 28 H 5.095002 5.477853 5.217293 3.186250 3.548728 29 C 6.693373 5.286243 5.550592 5.998049 7.036533 30 H 6.651378 5.226149 5.316608 6.499811 7.475212 31 H 7.673242 6.191778 6.591181 6.786477 7.848617 32 H 6.863617 5.662818 5.685569 6.006422 7.049001 33 H 6.116900 4.507651 5.457091 5.126396 6.126011 34 H 4.322184 3.032979 4.114746 2.864270 3.864001 16 17 18 19 20 16 H 0.000000 17 H 1.768147 0.000000 18 C 3.309864 4.044384 0.000000 19 C 3.284959 4.551983 1.408537 0.000000 20 C 4.552660 5.888609 2.447633 1.395118 0.000000 21 C 5.571852 6.677030 2.831137 2.417184 1.396502 22 C 5.595834 6.356664 2.446701 2.782650 2.412869 23 C 4.618458 5.139936 1.406790 2.403373 2.784343 24 H 5.096495 5.257185 2.163986 3.397161 3.871738 25 H 6.596095 7.228439 3.426438 3.869946 3.400181 26 H 6.558819 7.725200 3.918210 3.403523 2.158296 27 H 4.963896 6.483709 3.427842 2.154958 1.087293 28 H 2.658775 4.172922 2.167092 1.088864 2.140812 29 C 6.119752 5.781188 6.335601 6.820505 7.966218 30 H 6.764607 6.299761 6.572873 7.219705 8.321021 31 H 6.834767 6.470811 7.347143 7.751583 8.898197 32 H 5.996021 5.972396 5.965670 6.289089 7.333743 33 H 5.362390 4.543105 6.489971 7.066443 8.391227 34 H 3.212657 2.350661 4.606593 5.203741 6.588471 21 22 23 24 25 21 C 0.000000 22 C 1.395139 0.000000 23 C 2.418402 1.396892 0.000000 24 H 3.394462 2.142712 1.087592 0.000000 25 H 2.156139 1.087314 2.155798 2.460336 0.000000 26 H 1.087074 2.157413 3.404955 4.290416 2.486988 27 H 2.157331 3.399932 3.871620 4.959030 4.301169 28 H 3.394073 3.871293 3.398366 4.310840 4.958605 29 C 8.627397 8.265702 7.165003 7.149195 8.999610 30 H 8.821970 8.317008 7.213367 7.056948 8.943115 31 H 9.625378 9.320165 8.229011 8.233945 10.073579 32 H 8.024376 7.787043 6.808728 6.923710 8.546614 33 H 9.142729 8.724781 7.456256 7.373446 9.512465 34 H 7.366519 6.975278 5.682212 5.694812 7.825000 26 27 28 29 30 26 H 0.000000 27 H 2.487780 0.000000 28 H 4.289449 2.458290 0.000000 29 C 9.584496 8.505013 6.517684 0.000000 30 H 9.766556 8.950213 7.069420 1.098957 0.000000 31 H 10.571614 9.369205 7.356937 1.096038 1.761784 32 H 8.928227 7.799555 5.978530 1.092828 1.768365 33 H 10.186974 8.962067 6.649668 2.195112 2.769417 34 H 8.438842 7.203105 4.805191 3.497176 4.053518 31 32 33 34 31 H 0.000000 32 H 1.765002 0.000000 33 H 2.382793 3.058795 0.000000 34 H 4.152673 3.866119 2.265607 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0715911 0.3174371 0.2981851 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.0382936042 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004177 0.003718 -0.002929 Rot= 1.000000 -0.000245 0.000200 -0.000312 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) = -796.931518579 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 0.000567988 0.000223073 -0.000584010 2 6 -0.000998631 -0.000932634 0.000913719 3 6 0.000139956 0.001548561 0.000155868 4 1 0.000144362 -0.001039883 -0.000322954 5 6 0.000103509 0.000033191 -0.000164523 6 1 0.000022044 0.000017145 -0.000181320 7 1 -0.000032589 0.000002069 -0.000016052 8 1 0.000021174 0.000001430 0.000008899 9 14 -0.000082307 0.000006960 0.000006368 10 6 -0.000049320 0.000007471 -0.000042700 11 1 0.000013304 0.000004625 0.000013396 12 1 0.000005023 -0.000007378 0.000019857 13 1 0.000015454 0.000001974 0.000013514 14 6 0.000000486 -0.000011093 -0.000000039 15 1 0.000016239 0.000000922 -0.000002434 16 1 -0.000006475 0.000007188 -0.000018377 17 1 -0.000020456 -0.000076448 -0.000045196 18 6 -0.000075474 -0.000069216 0.000125896 19 6 0.000023539 0.000011882 -0.000034151 20 6 0.000000509 0.000004529 -0.000030940 21 6 -0.000035117 -0.000001795 0.000008644 22 6 0.000023215 0.000011822 0.000004679 23 6 0.000029657 0.000021773 -0.000015609 24 1 -0.000016151 0.000013839 -0.000006255 25 1 0.000005153 0.000005034 0.000002007 26 1 0.000003066 0.000008042 0.000000333 27 1 0.000001795 0.000003330 0.000005519 28 1 -0.000007035 0.000023671 0.000010354 29 6 0.000019355 0.000028864 0.000137669 30 1 -0.000006480 -0.000003927 -0.000042815 31 1 -0.000021167 0.000000681 0.000001560 32 1 0.000020997 -0.000010550 0.000070376 33 1 0.000050357 0.000001880 -0.000058106 34 1 0.000124022 0.000162965 0.000066824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548561 RMS 0.000267052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714353 RMS 0.000115718 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= -2.54D-04 DEPred=-2.41D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.2374D+00 7.2905D-01 Trust test= 1.05D+00 RLast= 2.43D-01 DXMaxT set to 7.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00081 0.00099 0.00127 0.00226 Eigenvalues --- 0.00308 0.00958 0.01409 0.01970 0.02005 Eigenvalues --- 0.02073 0.02126 0.02145 0.02155 0.02210 Eigenvalues --- 0.02295 0.02482 0.02784 0.03043 0.03161 Eigenvalues --- 0.03384 0.03776 0.04511 0.04800 0.04993 Eigenvalues --- 0.05259 0.05315 0.05427 0.05585 0.05715 Eigenvalues --- 0.06757 0.07150 0.08651 0.09435 0.12915 Eigenvalues --- 0.13407 0.13698 0.13994 0.14805 0.15332 Eigenvalues --- 0.15528 0.15855 0.15939 0.15968 0.15999 Eigenvalues --- 0.16003 0.16022 0.16030 0.16065 0.16227 Eigenvalues --- 0.16343 0.16605 0.16880 0.17321 0.17885 Eigenvalues --- 0.18678 0.19290 0.19754 0.20078 0.20299 Eigenvalues --- 0.21081 0.22004 0.22067 0.23586 0.28679 Eigenvalues --- 0.30182 0.32220 0.33530 0.33765 0.33835 Eigenvalues --- 0.33939 0.34052 0.34086 0.34091 0.34123 Eigenvalues --- 0.34151 0.34235 0.34389 0.34525 0.34603 Eigenvalues --- 0.34779 0.34928 0.35008 0.35123 0.35129 Eigenvalues --- 0.35143 0.35153 0.40612 0.41361 0.41404 Eigenvalues --- 0.44521 0.45559 0.46228 0.46346 0.60760 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.14529209D-05 EMin= 3.14032518D-04 Quartic linear search produced a step of 0.11336. Iteration 1 RMS(Cart)= 0.02145038 RMS(Int)= 0.00014405 Iteration 2 RMS(Cart)= 0.00024028 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000950 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53510 -0.00001 0.00006 0.00009 0.00015 2.53525 R2 2.85082 -0.00007 0.00019 -0.00018 0.00000 2.85082 R3 2.06152 0.00000 -0.00001 0.00001 0.00001 2.06152 R4 2.87449 -0.00026 -0.00027 -0.00029 -0.00056 2.87393 R5 2.06221 0.00010 -0.00002 0.00024 0.00022 2.06243 R6 2.08803 -0.00003 0.00002 -0.00009 -0.00007 2.08796 R7 2.92021 -0.00017 -0.00002 -0.00019 -0.00021 2.92000 R8 3.63919 0.00000 0.00024 -0.00037 -0.00013 3.63907 R9 2.06581 0.00012 -0.00002 0.00016 0.00014 2.06595 R10 2.07148 -0.00003 0.00000 -0.00001 -0.00001 2.07147 R11 2.07150 -0.00002 -0.00002 -0.00002 -0.00005 2.07146 R12 3.57730 0.00001 -0.00007 -0.00010 -0.00017 3.57712 R13 3.58485 -0.00005 0.00003 0.00003 0.00006 3.58491 R14 3.58269 0.00002 0.00001 0.00011 0.00012 3.58281 R15 2.07177 0.00001 -0.00001 0.00004 0.00004 2.07181 R16 2.07208 -0.00002 0.00001 -0.00006 -0.00005 2.07203 R17 2.07100 0.00000 0.00000 0.00003 0.00002 2.07102 R18 2.07204 0.00000 0.00000 -0.00003 -0.00003 2.07201 R19 2.07215 0.00001 0.00000 0.00007 0.00007 2.07221 R20 2.07121 0.00003 -0.00001 0.00006 0.00005 2.07126 R21 2.66175 0.00003 -0.00002 0.00004 0.00003 2.66178 R22 2.65845 -0.00003 0.00001 -0.00009 -0.00008 2.65837 R23 2.63639 -0.00001 0.00000 -0.00008 -0.00008 2.63631 R24 2.05766 0.00000 0.00001 0.00000 0.00001 2.05766 R25 2.63901 0.00001 0.00000 0.00001 0.00001 2.63902 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 R27 2.63643 -0.00002 0.00000 -0.00001 -0.00001 2.63642 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63974 0.00001 0.00000 0.00002 0.00002 2.63977 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05525 0.00001 0.00000 -0.00001 -0.00001 2.05524 R32 2.07673 -0.00001 -0.00003 -0.00015 -0.00018 2.07654 R33 2.07121 0.00000 -0.00007 0.00009 0.00002 2.07123 R34 2.06515 0.00003 -0.00005 -0.00015 -0.00020 2.06495 A1 2.26677 -0.00024 0.00087 -0.00014 0.00073 2.26750 A2 2.02176 0.00014 -0.00057 0.00017 -0.00040 2.02135 A3 1.99428 0.00010 -0.00027 -0.00004 -0.00031 1.99397 A4 2.28380 -0.00018 0.00132 0.00065 0.00191 2.28570 A5 1.99417 0.00026 -0.00018 0.00091 0.00067 1.99484 A6 2.00514 -0.00008 -0.00092 -0.00153 -0.00251 2.00263 A7 1.88893 0.00012 -0.00029 -0.00106 -0.00141 1.88752 A8 2.02040 -0.00026 -0.00014 -0.00047 -0.00062 2.01978 A9 1.92918 -0.00008 0.00120 -0.00237 -0.00117 1.92801 A10 1.89074 -0.00041 -0.00335 -0.00101 -0.00437 1.88636 A11 1.80722 0.00030 0.00349 0.00264 0.00613 1.81336 A12 1.91456 0.00038 -0.00054 0.00257 0.00204 1.91661 A13 1.97307 -0.00020 0.00003 -0.00090 -0.00087 1.97220 A14 1.93364 0.00004 -0.00003 0.00008 0.00005 1.93370 A15 1.93249 0.00004 0.00011 0.00048 0.00059 1.93308 A16 1.86572 0.00009 -0.00028 0.00035 0.00007 1.86580 A17 1.87395 0.00006 0.00017 0.00017 0.00034 1.87429 A18 1.88096 -0.00002 -0.00001 -0.00016 -0.00017 1.88079 A19 1.92414 0.00007 -0.00004 0.00026 0.00023 1.92437 A20 1.92514 -0.00015 0.00047 -0.00308 -0.00261 1.92253 A21 1.89050 0.00006 -0.00035 0.00214 0.00179 1.89230 A22 1.91076 0.00003 0.00007 0.00059 0.00066 1.91142 A23 1.92396 -0.00007 0.00008 -0.00064 -0.00056 1.92340 A24 1.88897 0.00006 -0.00024 0.00073 0.00049 1.88946 A25 1.94737 -0.00002 0.00010 -0.00017 -0.00007 1.94730 A26 1.92383 0.00003 -0.00013 0.00045 0.00032 1.92415 A27 1.95851 -0.00001 -0.00006 -0.00030 -0.00035 1.95816 A28 1.87779 0.00000 0.00003 -0.00024 -0.00020 1.87759 A29 1.88102 0.00000 0.00004 -0.00012 -0.00009 1.88094 A30 1.87177 0.00000 0.00002 0.00039 0.00041 1.87217 A31 1.92368 0.00003 -0.00024 0.00124 0.00100 1.92469 A32 1.95170 0.00002 0.00000 -0.00113 -0.00112 1.95057 A33 1.95826 -0.00011 0.00025 -0.00084 -0.00059 1.95767 A34 1.87465 -0.00001 -0.00003 -0.00003 -0.00006 1.87459 A35 1.87562 0.00005 -0.00009 0.00058 0.00049 1.87611 A36 1.87617 0.00002 0.00011 0.00024 0.00035 1.87652 A37 2.10209 -0.00008 0.00004 -0.00002 0.00002 2.10211 A38 2.13508 0.00007 -0.00003 0.00011 0.00008 2.13516 A39 2.04600 0.00001 0.00000 -0.00008 -0.00008 2.04592 A40 2.12269 -0.00001 0.00000 0.00011 0.00011 2.12280 A41 2.09175 0.00000 0.00000 -0.00007 -0.00007 2.09168 A42 2.06874 0.00000 0.00000 -0.00004 -0.00004 2.06870 A43 2.09378 -0.00001 0.00001 -0.00005 -0.00004 2.09374 A44 2.09378 0.00001 -0.00001 0.00004 0.00003 2.09381 A45 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A46 2.08759 0.00001 -0.00001 -0.00003 -0.00004 2.08755 A47 2.09751 -0.00001 0.00000 -0.00002 -0.00001 2.09750 A48 2.09808 0.00000 0.00000 0.00005 0.00005 2.09814 A49 2.09501 0.00000 0.00000 0.00004 0.00004 2.09505 A50 2.09566 0.00000 0.00001 0.00005 0.00006 2.09571 A51 2.09251 0.00001 -0.00001 -0.00009 -0.00009 2.09242 A52 2.12130 0.00000 0.00000 0.00001 0.00001 2.12131 A53 2.09097 -0.00001 0.00001 0.00007 0.00008 2.09105 A54 2.07092 0.00002 -0.00001 -0.00008 -0.00009 2.07082 A55 1.95692 0.00002 0.00013 0.00009 0.00022 1.95714 A56 1.91987 -0.00001 -0.00010 -0.00049 -0.00059 1.91928 A57 1.96553 -0.00002 0.00010 0.00007 0.00017 1.96570 A58 1.86340 -0.00002 0.00011 -0.00032 -0.00022 1.86319 A59 1.87748 -0.00001 -0.00014 0.00032 0.00017 1.87765 A60 1.87592 0.00004 -0.00010 0.00034 0.00024 1.87616 D1 -0.08069 0.00030 0.00413 0.00256 0.00670 -0.07399 D2 3.07511 -0.00008 -0.00238 0.00038 -0.00201 3.07310 D3 3.09254 0.00030 0.00315 0.00284 0.00600 3.09854 D4 -0.03484 -0.00008 -0.00335 0.00065 -0.00271 -0.03755 D5 1.59035 0.00003 -0.00598 0.00933 0.00334 1.59369 D6 -2.62215 0.00000 -0.00583 0.00865 0.00282 -2.61933 D7 -0.53011 0.00004 -0.00596 0.00880 0.00283 -0.52728 D8 -1.58248 0.00003 -0.00502 0.00905 0.00403 -1.57845 D9 0.48820 0.00001 -0.00487 0.00838 0.00351 0.49172 D10 2.58025 0.00004 -0.00500 0.00853 0.00352 2.58377 D11 1.57080 -0.00071 0.00000 0.00000 0.00000 1.57080 D12 -0.55457 -0.00009 0.00474 0.00246 0.00720 -0.54737 D13 -2.74455 -0.00034 0.00456 0.00134 0.00590 -2.73865 D14 -1.58508 -0.00032 0.00656 0.00221 0.00877 -1.57631 D15 2.57274 0.00030 0.01130 0.00467 0.01597 2.58870 D16 0.38276 0.00005 0.01112 0.00355 0.01467 0.39742 D17 1.19577 -0.00014 0.00208 -0.00471 -0.00261 1.19316 D18 -2.99369 -0.00013 0.00173 -0.00481 -0.00308 -2.99676 D19 -0.90771 -0.00011 0.00177 -0.00465 -0.00287 -0.91058 D20 -0.92864 0.00020 0.00523 -0.00222 0.00300 -0.92564 D21 1.16509 0.00021 0.00487 -0.00233 0.00254 1.16763 D22 -3.03211 0.00024 0.00492 -0.00217 0.00274 -3.02937 D23 -2.88998 -0.00012 0.00315 -0.00611 -0.00295 -2.89293 D24 -0.79625 -0.00012 0.00280 -0.00621 -0.00341 -0.79967 D25 1.28973 -0.00009 0.00284 -0.00605 -0.00321 1.28652 D26 1.18242 -0.00012 0.00002 -0.00280 -0.00279 1.17963 D27 -0.92986 -0.00010 -0.00035 -0.00169 -0.00206 -0.93192 D28 -2.99430 -0.00013 -0.00012 -0.00208 -0.00221 -2.99651 D29 -3.08125 0.00014 0.00199 -0.00368 -0.00168 -3.08292 D30 1.08966 0.00016 0.00161 -0.00257 -0.00095 1.08872 D31 -0.97478 0.00013 0.00185 -0.00296 -0.00110 -0.97588 D32 -1.06611 -0.00001 -0.00030 -0.00236 -0.00266 -1.06876 D33 3.10480 0.00001 -0.00067 -0.00125 -0.00193 3.10288 D34 1.04036 -0.00002 -0.00044 -0.00164 -0.00208 1.03828 D35 -3.13419 0.00006 -0.00024 0.00830 0.00806 -3.12613 D36 -1.04897 0.00007 -0.00022 0.00819 0.00797 -1.04100 D37 1.03591 0.00008 -0.00032 0.00879 0.00847 1.04438 D38 -1.01335 -0.00007 0.00036 0.00502 0.00538 -1.00797 D39 1.07187 -0.00006 0.00038 0.00491 0.00529 1.07717 D40 -3.12643 -0.00005 0.00028 0.00551 0.00579 -3.12064 D41 1.06270 -0.00002 0.00016 0.00588 0.00605 1.06874 D42 -3.13526 -0.00001 0.00018 0.00577 0.00596 -3.12931 D43 -1.05038 0.00000 0.00008 0.00637 0.00646 -1.04392 D44 -3.06708 -0.00001 0.00203 -0.00244 -0.00041 -3.06749 D45 -0.98311 0.00001 0.00184 -0.00238 -0.00054 -0.98365 D46 1.12661 -0.00003 0.00215 -0.00347 -0.00132 1.12529 D47 1.09586 -0.00002 0.00173 -0.00118 0.00055 1.09642 D48 -3.10335 0.00000 0.00153 -0.00112 0.00042 -3.10293 D49 -0.99363 -0.00003 0.00185 -0.00220 -0.00036 -0.99398 D50 -1.00170 0.00002 0.00173 -0.00118 0.00055 -1.00115 D51 1.08227 0.00004 0.00153 -0.00112 0.00041 1.08269 D52 -3.09119 0.00000 0.00185 -0.00221 -0.00036 -3.09155 D53 1.18570 -0.00007 -0.00138 -0.02950 -0.03088 1.15482 D54 -1.95054 -0.00008 -0.00148 -0.03287 -0.03435 -1.98489 D55 -2.99090 0.00001 -0.00159 -0.02822 -0.02982 -3.02072 D56 0.15605 0.00001 -0.00170 -0.03159 -0.03329 0.12276 D57 -0.90161 0.00004 -0.00160 -0.02744 -0.02904 -0.93065 D58 2.24534 0.00004 -0.00171 -0.03081 -0.03252 2.21282 D59 -3.13546 0.00000 -0.00016 -0.00300 -0.00316 -3.13862 D60 0.00932 0.00001 -0.00022 -0.00305 -0.00327 0.00605 D61 0.00104 0.00001 -0.00006 0.00020 0.00014 0.00118 D62 -3.13737 0.00001 -0.00012 0.00016 0.00003 -3.13733 D63 3.13609 0.00000 0.00016 0.00318 0.00334 3.13943 D64 -0.00793 0.00000 0.00019 0.00318 0.00336 -0.00457 D65 -0.00031 0.00000 0.00005 -0.00009 -0.00003 -0.00034 D66 3.13886 -0.00001 0.00008 -0.00009 -0.00001 3.13885 D67 -0.00076 -0.00001 0.00003 -0.00007 -0.00003 -0.00079 D68 -3.14088 0.00000 -0.00001 -0.00013 -0.00014 -3.14102 D69 3.13769 -0.00001 0.00009 -0.00002 0.00007 3.13776 D70 -0.00244 -0.00001 0.00006 -0.00009 -0.00003 -0.00247 D71 -0.00028 0.00000 0.00000 -0.00020 -0.00019 -0.00048 D72 -3.14073 0.00000 -0.00002 0.00012 0.00010 -3.14063 D73 3.13984 0.00000 0.00004 -0.00013 -0.00009 3.13975 D74 -0.00060 0.00000 0.00002 0.00018 0.00020 -0.00040 D75 0.00100 0.00000 -0.00001 0.00031 0.00030 0.00130 D76 -3.13999 0.00000 -0.00003 0.00023 0.00020 -3.13979 D77 3.14144 0.00000 0.00001 0.00000 0.00001 3.14145 D78 0.00045 0.00000 -0.00001 -0.00008 -0.00009 0.00036 D79 -0.00070 0.00000 -0.00002 -0.00017 -0.00019 -0.00089 D80 -3.13989 0.00000 -0.00005 -0.00017 -0.00022 -3.14011 D81 3.14029 0.00000 0.00000 -0.00009 -0.00009 3.14020 D82 0.00109 0.00000 -0.00003 -0.00009 -0.00012 0.00098 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.107588 0.001800 NO RMS Displacement 0.021444 0.001200 NO Predicted change in Energy=-8.605401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057576 0.032836 -0.159416 2 6 0 0.503046 0.845251 0.810855 3 6 0 1.529456 0.616638 1.909537 4 1 0 2.521113 0.910042 1.520512 5 6 0 1.631870 -0.830627 2.441105 6 1 0 2.042942 -1.527600 1.705953 7 1 0 2.282372 -0.876432 3.322214 8 1 0 0.645134 -1.207668 2.733980 9 14 0 1.229614 1.830315 3.374271 10 6 0 -0.397739 1.414637 4.247270 11 1 0 -0.597703 2.103384 5.076508 12 1 0 -1.235687 1.490723 3.544207 13 1 0 -0.402758 0.395513 4.650309 14 6 0 1.170395 3.617429 2.740616 15 1 0 1.075357 4.315523 3.580768 16 1 0 2.082108 3.885080 2.193255 17 1 0 0.320478 3.790659 2.070555 18 6 0 2.680102 1.677347 4.585588 19 6 0 3.974946 2.078386 4.202750 20 6 0 5.060466 1.973501 5.072740 21 6 0 4.876564 1.461368 6.358873 22 6 0 3.604192 1.057955 6.764734 23 6 0 2.523200 1.165690 5.886559 24 1 0 1.541000 0.845854 6.226907 25 1 0 3.452052 0.659687 7.764980 26 1 0 5.719794 1.378923 7.039968 27 1 0 6.048511 2.291750 4.749170 28 1 0 4.144167 2.484347 3.206661 29 6 0 0.496658 -1.361511 -0.532034 30 1 0 -0.087039 -2.132688 -0.010423 31 1 0 0.349303 -1.525956 -1.605611 32 1 0 1.551985 -1.542343 -0.313791 33 1 0 -0.724796 0.442340 -0.799954 34 1 0 0.045907 1.836291 0.811842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341599 0.000000 3 C 2.605344 1.520816 0.000000 4 H 3.108160 2.140188 1.104902 0.000000 5 C 3.160171 2.596252 1.545196 2.160595 0.000000 6 H 3.139466 2.966969 2.214243 2.491010 1.093252 7 H 4.230631 3.526629 2.189017 2.548453 1.096177 8 H 3.202470 2.816571 2.188566 3.078391 1.096168 9 Si 4.134192 2.840661 1.925711 2.439527 2.848371 10 C 4.640643 3.597855 3.133031 4.026105 3.524594 11 H 5.668462 4.581522 4.094500 4.878133 4.530427 12 H 4.185068 3.303186 3.328992 4.306516 3.850765 13 H 4.845296 3.970409 3.360681 4.313860 3.244027 14 C 4.743191 3.443008 3.134384 3.262367 4.481950 15 H 5.776354 4.476913 4.084235 4.234639 5.300132 16 H 4.947077 3.693918 3.326956 3.081584 4.743631 17 H 4.377570 3.208677 3.400289 3.666510 4.818023 18 C 5.665432 4.436278 3.100055 3.163657 3.462302 19 C 6.209554 5.007960 3.657316 3.266965 4.129861 20 C 7.494701 6.340875 4.931021 4.494172 5.152078 21 C 8.231126 7.091387 5.631456 5.409422 5.579443 22 C 7.846860 6.716474 5.298324 5.356940 5.113762 23 C 6.626951 5.472337 4.135903 4.373526 4.080552 24 H 6.606562 5.514614 4.323466 4.807795 4.141394 25 H 8.643580 7.555854 6.163153 6.318442 5.820459 26 H 9.257634 8.142550 6.667934 6.396546 6.537796 27 H 8.067726 6.953766 5.593870 4.977538 5.880741 28 H 5.834432 4.656639 3.465196 2.820610 4.229275 29 C 1.508589 2.583252 3.307720 3.670329 3.226469 30 H 2.175456 3.144967 3.722646 4.290037 3.264966 31 H 2.146257 3.389036 4.282491 4.519235 4.301671 32 H 2.176759 2.840019 3.099176 3.212175 2.846467 33 H 1.090912 2.065101 3.528933 4.017367 4.204615 34 H 2.048396 1.091393 2.212104 2.736201 3.504602 6 7 8 9 10 6 H 0.000000 7 H 1.758877 0.000000 8 H 1.764388 1.770956 0.000000 9 Si 3.836714 2.904735 3.159261 0.000000 10 C 4.590423 3.645233 3.202205 1.892933 0.000000 11 H 5.614062 4.500187 4.242069 2.512224 1.096354 12 H 4.820671 4.246109 3.387517 2.494376 1.096469 13 H 4.283578 3.254474 2.709351 2.520231 1.095937 14 C 5.320075 4.665783 4.853607 1.897051 3.095375 15 H 6.212346 5.336678 5.604265 2.498539 3.321051 16 H 5.434713 4.897616 5.319150 2.518651 4.058535 17 H 5.602116 5.215114 5.052604 2.523719 3.301425 18 C 4.355452 2.876819 3.986585 1.895943 3.107504 19 C 4.792679 3.517257 4.903375 2.878327 4.422999 20 C 5.718253 4.347903 5.923242 4.192937 5.548489 21 C 6.213936 4.627789 6.178075 4.726967 5.681490 22 C 5.891847 4.164133 5.489632 4.210748 4.741340 23 C 4.996191 3.286963 4.370208 2.902875 3.358739 24 H 5.130717 3.457331 4.149707 3.033753 2.828636 25 H 6.594060 4.844170 6.056135 5.058451 5.269262 26 H 7.100622 5.542940 7.140320 5.814018 6.724927 27 H 6.316105 5.124196 6.745621 5.032398 6.524981 28 H 4.771057 3.843757 5.108584 2.991733 4.780801 29 C 2.725283 4.275431 3.273005 5.097469 5.598991 30 H 2.801589 4.277705 2.987220 5.375418 5.550496 31 H 3.719526 5.333113 4.361292 6.069491 6.592525 32 H 2.078611 3.767948 3.197388 5.008048 5.774810 33 H 4.221447 5.270151 4.133754 4.813559 5.150418 34 H 4.012898 4.320024 3.649572 2.822630 3.489525 11 12 13 14 15 11 H 0.000000 12 H 1.769272 0.000000 13 H 1.771009 1.765422 0.000000 14 C 3.297710 3.310267 4.062324 0.000000 15 H 3.151179 3.649898 4.323797 1.096459 0.000000 16 H 4.320761 4.308802 4.938496 1.096568 1.767490 17 H 3.567311 3.143725 4.324953 1.096062 1.768070 18 C 3.341634 4.056193 3.339358 3.073605 3.247282 19 C 4.655449 5.284858 4.711333 3.517385 3.714736 20 C 5.659661 6.497002 5.702220 4.824308 4.857174 21 C 5.658998 6.729251 5.650352 5.610354 5.505747 22 C 4.647468 5.829538 4.578785 5.354232 5.210029 23 C 3.357900 4.440888 3.268442 4.211658 4.163457 24 H 2.734749 3.914425 2.542963 4.469139 4.388334 25 H 5.070766 6.362425 4.962915 6.260865 6.043298 26 H 6.655133 7.785343 6.645540 6.647734 6.493110 27 H 6.656936 7.426515 6.724906 5.439460 5.494823 28 H 5.111438 5.481246 5.207866 3.216269 3.593154 29 C 6.682729 5.268017 5.545517 5.996166 7.034113 30 H 6.639424 5.204219 5.311676 6.497169 7.471763 31 H 7.662874 6.175207 6.587425 6.783678 7.845289 32 H 6.853306 5.644002 5.676142 6.008183 7.050486 33 H 6.108030 4.497984 5.459970 5.119432 6.118237 34 H 4.321221 3.037716 4.124436 2.856063 3.856593 16 17 18 19 20 16 H 0.000000 17 H 1.768420 0.000000 18 C 3.309824 4.044664 0.000000 19 C 3.299250 4.564349 1.408552 0.000000 20 C 4.562475 5.897683 2.447684 1.395076 0.000000 21 C 5.570973 6.676316 2.831189 2.417124 1.396509 22 C 5.586394 6.347108 2.446685 2.782535 2.412841 23 C 4.607617 5.128776 1.406747 2.403288 2.784346 24 H 5.079374 5.238017 2.163992 3.397122 3.871735 25 H 6.582099 7.213614 3.426379 3.869833 3.400185 26 H 6.557759 7.724258 3.918261 3.403461 2.158292 27 H 4.980336 6.498621 3.427890 2.154941 1.087296 28 H 2.690935 4.197354 2.167066 1.088869 2.140752 29 C 6.121076 5.774891 6.339728 6.808051 7.960160 30 H 6.765717 6.291468 6.580027 7.209972 8.318422 31 H 6.834713 6.463855 7.350151 7.737805 8.890536 32 H 6.001935 5.970144 5.970173 6.275314 7.327026 33 H 5.356349 4.532511 6.490196 7.056294 8.384644 34 H 3.201867 2.340791 4.604933 5.195596 6.581784 21 22 23 24 25 21 C 0.000000 22 C 1.395133 0.000000 23 C 2.418436 1.396905 0.000000 24 H 3.394446 2.142664 1.087588 0.000000 25 H 2.156169 1.087316 2.155753 2.460173 0.000000 26 H 1.087071 2.157439 3.405002 4.290402 2.487086 27 H 2.157345 3.399918 3.871626 4.959030 4.301202 28 H 3.394014 3.871183 3.398271 4.310803 4.958496 29 C 8.639260 8.291768 7.189712 7.186543 9.036595 30 H 8.838695 8.349141 7.243414 7.101162 8.987737 31 H 9.636036 9.345244 8.252478 8.270064 10.109998 32 H 8.037384 7.815281 6.835279 6.963069 8.586369 33 H 9.146719 8.737485 7.468747 7.394149 9.531600 34 H 7.365145 6.978834 5.686778 5.704314 7.831498 26 27 28 29 30 26 H 0.000000 27 H 2.487783 0.000000 28 H 4.289383 2.458242 0.000000 29 C 9.598247 8.488846 6.486354 0.000000 30 H 9.785639 8.937245 7.040578 1.098860 0.000000 31 H 10.584259 9.350887 7.324034 1.096049 1.761574 32 H 8.943276 7.781554 5.943670 1.092724 1.768315 33 H 10.191875 8.949346 6.627938 2.194905 2.767826 34 H 8.437519 7.193139 4.790706 3.497873 4.055439 31 32 33 34 31 H 0.000000 32 H 1.765081 0.000000 33 H 2.382637 3.059257 0.000000 34 H 4.152208 3.866586 2.266047 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0756969 0.3170878 0.2977290 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9725703294 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001046 -0.000069 0.001170 Rot= 1.000000 0.000042 0.000122 0.000065 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) = -796.931524409 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 0.000484139 0.000236977 -0.000371495 2 6 -0.000690925 -0.000492500 0.000534281 3 6 0.000201573 0.000768551 0.000056397 4 1 0.000089063 -0.000485829 -0.000131375 5 6 0.000022470 -0.000049674 0.000077617 6 1 0.000009472 0.000045933 -0.000013856 7 1 -0.000040730 0.000029742 0.000008458 8 1 0.000011374 -0.000051754 -0.000005520 9 14 0.000076135 0.000052017 -0.000088787 10 6 -0.000054746 -0.000008194 -0.000045764 11 1 0.000018317 0.000006266 0.000006622 12 1 0.000008241 -0.000006108 0.000012927 13 1 0.000021905 0.000000580 -0.000003118 14 6 0.000004648 -0.000009042 0.000038946 15 1 -0.000008878 -0.000003951 -0.000003438 16 1 -0.000012313 0.000000979 -0.000009439 17 1 -0.000001821 0.000004863 -0.000007847 18 6 -0.000061846 -0.000066797 0.000120016 19 6 0.000012541 0.000033902 -0.000072129 20 6 0.000017869 -0.000004026 -0.000029259 21 6 -0.000069473 0.000022539 0.000036861 22 6 0.000037042 0.000004746 -0.000002410 23 6 -0.000006039 -0.000000509 -0.000016156 24 1 -0.000011007 -0.000010606 -0.000040168 25 1 0.000014611 -0.000002800 -0.000003045 26 1 0.000003741 -0.000001942 0.000001405 27 1 -0.000001393 0.000000373 0.000004796 28 1 0.000006832 0.000023559 -0.000020018 29 6 0.000036391 0.000105703 0.000013552 30 1 -0.000042900 -0.000032582 0.000011690 31 1 -0.000004938 -0.000021989 -0.000008773 32 1 -0.000023620 -0.000045522 -0.000030225 33 1 0.000002837 -0.000023865 -0.000012913 34 1 -0.000048571 -0.000019039 -0.000007838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768551 RMS 0.000154557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410491 RMS 0.000059573 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= -5.83D-06 DEPred=-8.61D-06 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 1.2374D+00 2.5955D-01 Trust test= 6.77D-01 RLast= 8.65D-02 DXMaxT set to 7.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00046 0.00081 0.00099 0.00127 0.00222 Eigenvalues --- 0.00301 0.00794 0.01418 0.01976 0.02033 Eigenvalues --- 0.02073 0.02125 0.02145 0.02155 0.02212 Eigenvalues --- 0.02297 0.02485 0.02809 0.03040 0.03140 Eigenvalues --- 0.03435 0.03604 0.04522 0.04784 0.05028 Eigenvalues --- 0.05255 0.05316 0.05427 0.05585 0.05726 Eigenvalues --- 0.06789 0.07149 0.08668 0.09611 0.12875 Eigenvalues --- 0.13376 0.13850 0.13981 0.14884 0.15357 Eigenvalues --- 0.15489 0.15854 0.15939 0.15967 0.15998 Eigenvalues --- 0.16003 0.16021 0.16026 0.16061 0.16230 Eigenvalues --- 0.16305 0.16627 0.16925 0.17401 0.17670 Eigenvalues --- 0.18639 0.19315 0.19760 0.20059 0.20303 Eigenvalues --- 0.21084 0.22004 0.22067 0.23607 0.28660 Eigenvalues --- 0.30296 0.32215 0.33589 0.33760 0.33834 Eigenvalues --- 0.33939 0.34053 0.34086 0.34091 0.34123 Eigenvalues --- 0.34150 0.34235 0.34387 0.34521 0.34608 Eigenvalues --- 0.34766 0.34929 0.35008 0.35123 0.35129 Eigenvalues --- 0.35143 0.35153 0.41201 0.41347 0.41581 Eigenvalues --- 0.44498 0.45562 0.46220 0.46345 0.60813 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.86844944D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77525 0.22475 Iteration 1 RMS(Cart)= 0.02841329 RMS(Int)= 0.00029005 Iteration 2 RMS(Cart)= 0.00047947 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53525 0.00000 -0.00003 0.00001 -0.00002 2.53523 R2 2.85082 -0.00003 0.00000 -0.00038 -0.00038 2.85044 R3 2.06152 0.00000 0.00000 0.00004 0.00004 2.06157 R4 2.87393 0.00008 0.00013 0.00010 0.00022 2.87415 R5 2.06243 0.00001 -0.00005 0.00021 0.00016 2.06259 R6 2.08796 0.00000 0.00002 -0.00015 -0.00013 2.08783 R7 2.92000 0.00005 0.00005 -0.00009 -0.00004 2.91996 R8 3.63907 -0.00009 0.00003 -0.00007 -0.00004 3.63902 R9 2.06595 -0.00002 -0.00003 0.00004 0.00001 2.06595 R10 2.07147 -0.00002 0.00000 -0.00004 -0.00004 2.07144 R11 2.07146 0.00001 0.00001 0.00005 0.00006 2.07151 R12 3.57712 -0.00001 0.00004 -0.00015 -0.00011 3.57701 R13 3.58491 -0.00001 -0.00001 -0.00031 -0.00032 3.58459 R14 3.58281 -0.00004 -0.00003 -0.00030 -0.00033 3.58248 R15 2.07181 0.00001 -0.00001 0.00010 0.00009 2.07190 R16 2.07203 -0.00002 0.00001 -0.00013 -0.00011 2.07191 R17 2.07102 0.00000 -0.00001 -0.00006 -0.00007 2.07095 R18 2.07201 0.00000 0.00001 -0.00004 -0.00003 2.07197 R19 2.07221 0.00000 -0.00002 -0.00001 -0.00003 2.07218 R20 2.07126 0.00000 -0.00001 0.00004 0.00003 2.07129 R21 2.66178 0.00005 -0.00001 0.00025 0.00025 2.66203 R22 2.65837 -0.00005 0.00002 -0.00024 -0.00022 2.65814 R23 2.63631 0.00000 0.00002 -0.00003 -0.00001 2.63630 R24 2.05766 0.00003 0.00000 0.00005 0.00004 2.05771 R25 2.63902 0.00004 0.00000 0.00013 0.00013 2.63915 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63642 -0.00003 0.00000 -0.00011 -0.00011 2.63631 R28 2.05427 0.00001 0.00000 0.00003 0.00003 2.05430 R29 2.63977 0.00001 -0.00001 0.00003 0.00003 2.63980 R30 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R31 2.05524 0.00000 0.00000 0.00002 0.00002 2.05526 R32 2.07654 0.00005 0.00004 0.00022 0.00026 2.07680 R33 2.07123 0.00001 0.00000 0.00019 0.00018 2.07142 R34 2.06495 -0.00003 0.00004 -0.00047 -0.00042 2.06453 A1 2.26750 0.00014 -0.00016 0.00158 0.00142 2.26891 A2 2.02135 -0.00005 0.00009 -0.00040 -0.00031 2.02104 A3 1.99397 -0.00009 0.00007 -0.00115 -0.00109 1.99289 A4 2.28570 0.00017 -0.00043 0.00235 0.00193 2.28763 A5 1.99484 -0.00012 -0.00015 -0.00057 -0.00072 1.99412 A6 2.00263 -0.00005 0.00056 -0.00176 -0.00120 2.00143 A7 1.88752 0.00003 0.00032 0.00106 0.00137 1.88890 A8 2.01978 -0.00002 0.00014 -0.00039 -0.00026 2.01953 A9 1.92801 0.00005 0.00026 0.00015 0.00041 1.92842 A10 1.88636 -0.00014 0.00098 -0.00365 -0.00267 1.88370 A11 1.81336 0.00012 -0.00138 0.00279 0.00141 1.81477 A12 1.91661 -0.00002 -0.00046 0.00032 -0.00014 1.91647 A13 1.97220 -0.00007 0.00020 -0.00057 -0.00038 1.97182 A14 1.93370 -0.00003 -0.00001 0.00022 0.00021 1.93391 A15 1.93308 0.00008 -0.00013 0.00048 0.00035 1.93343 A16 1.86580 0.00005 -0.00002 0.00017 0.00016 1.86595 A17 1.87429 -0.00001 -0.00008 -0.00009 -0.00017 1.87411 A18 1.88079 -0.00002 0.00004 -0.00022 -0.00018 1.88061 A19 1.92437 -0.00001 -0.00005 0.00055 0.00050 1.92487 A20 1.92253 0.00006 0.00059 -0.00031 0.00028 1.92280 A21 1.89230 -0.00006 -0.00040 -0.00062 -0.00102 1.89128 A22 1.91142 -0.00003 -0.00015 -0.00056 -0.00071 1.91072 A23 1.92340 0.00003 0.00013 0.00025 0.00037 1.92377 A24 1.88946 0.00001 -0.00011 0.00069 0.00058 1.89004 A25 1.94730 -0.00003 0.00002 -0.00168 -0.00166 1.94564 A26 1.92415 0.00002 -0.00007 0.00023 0.00016 1.92431 A27 1.95816 -0.00003 0.00008 0.00100 0.00108 1.95924 A28 1.87759 0.00001 0.00005 0.00056 0.00061 1.87820 A29 1.88094 0.00002 0.00002 -0.00017 -0.00015 1.88079 A30 1.87217 0.00001 -0.00009 0.00009 0.00000 1.87217 A31 1.92469 0.00000 -0.00023 0.00060 0.00038 1.92507 A32 1.95057 0.00000 0.00025 0.00106 0.00131 1.95188 A33 1.95767 0.00001 0.00013 -0.00124 -0.00110 1.95657 A34 1.87459 0.00000 0.00001 0.00023 0.00024 1.87483 A35 1.87611 0.00000 -0.00011 -0.00003 -0.00014 1.87597 A36 1.87652 -0.00001 -0.00008 -0.00063 -0.00070 1.87581 A37 2.10211 -0.00007 0.00000 -0.00124 -0.00125 2.10086 A38 2.13516 0.00002 -0.00002 0.00081 0.00079 2.13594 A39 2.04592 0.00005 0.00002 0.00043 0.00045 2.04637 A40 2.12280 -0.00005 -0.00002 -0.00035 -0.00038 2.12242 A41 2.09168 0.00003 0.00002 0.00014 0.00015 2.09184 A42 2.06870 0.00002 0.00001 0.00021 0.00022 2.06892 A43 2.09374 -0.00001 0.00001 -0.00008 -0.00007 2.09367 A44 2.09381 0.00001 -0.00001 0.00019 0.00018 2.09399 A45 2.09564 0.00000 0.00000 -0.00011 -0.00011 2.09552 A46 2.08755 0.00003 0.00001 0.00028 0.00029 2.08784 A47 2.09750 -0.00001 0.00000 -0.00017 -0.00016 2.09734 A48 2.09814 -0.00001 -0.00001 -0.00012 -0.00013 2.09801 A49 2.09505 -0.00001 -0.00001 -0.00012 -0.00013 2.09492 A50 2.09571 -0.00001 -0.00001 -0.00010 -0.00011 2.09561 A51 2.09242 0.00002 0.00002 0.00022 0.00024 2.09266 A52 2.12131 -0.00002 0.00000 -0.00016 -0.00017 2.12115 A53 2.09105 -0.00003 -0.00002 -0.00040 -0.00042 2.09063 A54 2.07082 0.00005 0.00002 0.00056 0.00058 2.07141 A55 1.95714 -0.00004 -0.00005 -0.00053 -0.00058 1.95656 A56 1.91928 0.00000 0.00013 -0.00067 -0.00054 1.91874 A57 1.96570 0.00009 -0.00004 0.00145 0.00141 1.96711 A58 1.86319 -0.00002 0.00005 -0.00088 -0.00084 1.86235 A59 1.87765 -0.00001 -0.00004 0.00054 0.00050 1.87815 A60 1.87616 -0.00003 -0.00005 0.00002 -0.00003 1.87613 D1 -0.07399 0.00015 -0.00151 0.00454 0.00304 -0.07095 D2 3.07310 -0.00006 0.00045 -0.00139 -0.00094 3.07216 D3 3.09854 0.00013 -0.00135 0.00356 0.00221 3.10075 D4 -0.03755 -0.00009 0.00061 -0.00238 -0.00177 -0.03932 D5 1.59369 0.00001 -0.00075 0.01159 0.01084 1.60453 D6 -2.61933 -0.00003 -0.00063 0.00970 0.00906 -2.61026 D7 -0.52728 -0.00001 -0.00064 0.01021 0.00958 -0.51770 D8 -1.57845 0.00003 -0.00091 0.01257 0.01167 -1.56678 D9 0.49172 -0.00001 -0.00079 0.01068 0.00989 0.50161 D10 2.58377 0.00001 -0.00079 0.01120 0.01041 2.59417 D11 1.57080 -0.00041 0.00000 0.00000 0.00000 1.57080 D12 -0.54737 -0.00023 -0.00162 0.00421 0.00259 -0.54478 D13 -2.73865 -0.00023 -0.00133 0.00396 0.00263 -2.73602 D14 -1.57631 -0.00019 -0.00197 0.00596 0.00399 -1.57232 D15 2.58870 -0.00001 -0.00359 0.01017 0.00658 2.59529 D16 0.39742 -0.00002 -0.00330 0.00992 0.00662 0.40405 D17 1.19316 -0.00002 0.00059 0.00630 0.00688 1.20004 D18 -2.99676 -0.00003 0.00069 0.00628 0.00698 -2.98979 D19 -0.91058 -0.00002 0.00065 0.00647 0.00711 -0.90346 D20 -0.92564 0.00007 -0.00067 0.00798 0.00730 -0.91833 D21 1.16763 0.00006 -0.00057 0.00797 0.00740 1.17502 D22 -3.02937 0.00006 -0.00062 0.00815 0.00754 -3.02184 D23 -2.89293 0.00001 0.00066 0.00646 0.00712 -2.88581 D24 -0.79967 0.00000 0.00077 0.00645 0.00722 -0.79245 D25 1.28652 0.00001 0.00072 0.00664 0.00736 1.29387 D26 1.17963 -0.00004 0.00063 -0.00120 -0.00058 1.17905 D27 -0.93192 -0.00004 0.00046 -0.00066 -0.00020 -0.93211 D28 -2.99651 -0.00005 0.00050 -0.00095 -0.00046 -2.99697 D29 -3.08292 0.00007 0.00038 0.00158 0.00196 -3.08096 D30 1.08872 0.00007 0.00021 0.00212 0.00234 1.09105 D31 -0.97588 0.00006 0.00025 0.00183 0.00208 -0.97380 D32 -1.06876 -0.00004 0.00060 -0.00105 -0.00045 -1.06921 D33 3.10288 -0.00004 0.00043 -0.00050 -0.00007 3.10280 D34 1.03828 -0.00005 0.00047 -0.00080 -0.00033 1.03795 D35 -3.12613 -0.00004 -0.00181 -0.00461 -0.00642 -3.13255 D36 -1.04100 -0.00004 -0.00179 -0.00483 -0.00662 -1.04762 D37 1.04438 -0.00003 -0.00190 -0.00390 -0.00580 1.03858 D38 -1.00797 0.00000 -0.00121 -0.00500 -0.00621 -1.01418 D39 1.07717 0.00001 -0.00119 -0.00522 -0.00641 1.07075 D40 -3.12064 0.00002 -0.00130 -0.00430 -0.00560 -3.12623 D41 1.06874 0.00002 -0.00136 -0.00435 -0.00571 1.06303 D42 -3.12931 0.00002 -0.00134 -0.00457 -0.00591 -3.13522 D43 -1.04392 0.00003 -0.00145 -0.00364 -0.00509 -1.04902 D44 -3.06749 0.00001 0.00009 0.00114 0.00123 -3.06626 D45 -0.98365 0.00002 0.00012 0.00251 0.00264 -0.98102 D46 1.12529 0.00001 0.00030 0.00158 0.00188 1.12717 D47 1.09642 0.00000 -0.00012 0.00102 0.00089 1.09731 D48 -3.10293 0.00001 -0.00009 0.00239 0.00230 -3.10063 D49 -0.99398 0.00000 0.00008 0.00146 0.00154 -0.99244 D50 -1.00115 -0.00002 -0.00012 0.00063 0.00051 -1.00065 D51 1.08269 -0.00001 -0.00009 0.00200 0.00191 1.08460 D52 -3.09155 -0.00002 0.00008 0.00107 0.00115 -3.09040 D53 1.15482 0.00004 0.00694 0.03330 0.04024 1.19506 D54 -1.98489 0.00005 0.00772 0.03624 0.04396 -1.94093 D55 -3.02072 0.00001 0.00670 0.03374 0.04044 -2.98028 D56 0.12276 0.00002 0.00748 0.03667 0.04416 0.16691 D57 -0.93065 0.00000 0.00653 0.03363 0.04016 -0.89050 D58 2.21282 0.00001 0.00731 0.03656 0.04387 2.25669 D59 -3.13862 0.00001 0.00071 0.00286 0.00357 -3.13505 D60 0.00605 0.00001 0.00073 0.00376 0.00449 0.01054 D61 0.00118 0.00000 -0.00003 0.00007 0.00004 0.00122 D62 -3.13733 0.00000 -0.00001 0.00097 0.00096 -3.13637 D63 3.13943 -0.00001 -0.00075 -0.00284 -0.00360 3.13583 D64 -0.00457 0.00000 -0.00076 -0.00284 -0.00359 -0.00816 D65 -0.00034 0.00000 0.00001 0.00000 0.00001 -0.00033 D66 3.13885 0.00002 0.00000 0.00001 0.00001 3.13886 D67 -0.00079 0.00000 0.00001 -0.00040 -0.00039 -0.00118 D68 -3.14102 0.00000 0.00003 0.00030 0.00033 -3.14069 D69 3.13776 -0.00001 -0.00002 -0.00128 -0.00130 3.13647 D70 -0.00247 0.00000 0.00001 -0.00058 -0.00058 -0.00304 D71 -0.00048 0.00001 0.00004 0.00064 0.00068 0.00021 D72 -3.14063 0.00000 -0.00002 0.00026 0.00024 -3.14039 D73 3.13975 0.00001 0.00002 -0.00006 -0.00004 3.13972 D74 -0.00040 -0.00001 -0.00005 -0.00044 -0.00048 -0.00088 D75 0.00130 -0.00001 -0.00007 -0.00056 -0.00063 0.00066 D76 -3.13979 -0.00002 -0.00005 -0.00040 -0.00044 -3.14023 D77 3.14145 0.00001 0.00000 -0.00019 -0.00019 3.14126 D78 0.00036 0.00000 0.00002 -0.00002 0.00000 0.00036 D79 -0.00089 0.00000 0.00004 0.00024 0.00029 -0.00060 D80 -3.14011 -0.00001 0.00005 0.00024 0.00029 -3.13982 D81 3.14020 0.00001 0.00002 0.00008 0.00010 3.14030 D82 0.00098 -0.00001 0.00003 0.00007 0.00010 0.00108 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.143021 0.001800 NO RMS Displacement 0.028430 0.001200 NO Predicted change in Energy=-4.130842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058176 0.026703 -0.156671 2 6 0 0.507752 0.841137 0.809992 3 6 0 1.531160 0.614257 1.911992 4 1 0 2.525555 0.899616 1.524177 5 6 0 1.627359 -0.830925 2.450285 6 1 0 2.043996 -1.531027 1.721258 7 1 0 2.270077 -0.874067 3.337196 8 1 0 0.637811 -1.206118 2.736073 9 14 0 1.232845 1.835394 3.370796 10 6 0 -0.397843 1.430567 4.242542 11 1 0 -0.591739 2.120829 5.072023 12 1 0 -1.234953 1.513488 3.539348 13 1 0 -0.411239 0.411537 4.645529 14 6 0 1.181266 3.619935 2.729771 15 1 0 1.088363 4.322180 3.566674 16 1 0 2.093335 3.882538 2.180593 17 1 0 0.331844 3.792810 2.058965 18 6 0 2.680831 1.680830 4.584628 19 6 0 3.967933 2.120135 4.217520 20 6 0 5.053225 2.011677 5.087345 21 6 0 4.876622 1.457811 6.357178 22 6 0 3.612156 1.015706 6.746922 23 6 0 2.531271 1.127244 5.869066 24 1 0 1.554879 0.777167 6.196136 25 1 0 3.466209 0.584497 7.734337 26 1 0 5.719714 1.372678 7.038140 27 1 0 6.035243 2.360142 4.776833 28 1 0 4.130741 2.560031 3.234834 29 6 0 0.484884 -1.373421 -0.521094 30 1 0 -0.114958 -2.136057 -0.004981 31 1 0 0.346994 -1.538330 -1.595956 32 1 0 1.535116 -1.567539 -0.291124 33 1 0 -0.719368 0.439006 -0.801319 34 1 0 0.059327 1.836215 0.802451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341588 0.000000 3 C 2.606582 1.520935 0.000000 4 H 3.110497 2.141264 1.104832 0.000000 5 C 3.161342 2.596127 1.545175 2.158519 0.000000 6 H 3.145890 2.969447 2.213961 2.485713 1.093256 7 H 4.232139 3.526255 2.189135 2.549168 1.096156 8 H 3.197466 2.813886 2.188822 3.076749 1.096198 9 Si 4.134518 2.841131 1.925689 2.440651 2.848199 10 C 4.640244 3.598601 3.133508 4.027117 3.525333 11 H 5.669832 4.583820 4.094173 4.878124 4.528881 12 H 4.188468 3.307334 3.332909 4.310356 3.856833 13 H 4.840410 3.967423 3.359498 4.313446 3.243253 14 C 4.743859 3.443965 3.134532 3.265074 4.481883 15 H 5.777171 4.478177 4.084450 4.236892 5.300126 16 H 4.946932 3.693609 3.327138 3.084723 4.744112 17 H 4.378070 3.209868 3.400465 3.670005 4.817719 18 C 5.665190 4.435678 3.098759 3.162399 3.460367 19 C 6.229142 5.021946 3.677090 3.290018 4.160548 20 C 7.509351 6.350374 4.943743 4.507988 5.174073 21 C 8.227742 7.087919 5.627023 5.403424 5.573136 22 C 7.827420 6.701861 5.279039 5.335845 5.080409 23 C 6.605823 5.456255 4.113613 4.350851 4.042220 24 H 6.569739 5.487360 4.287306 4.773301 4.077084 25 H 8.613584 7.534248 6.135552 6.288896 5.771134 26 H 9.253646 8.138607 6.663076 6.389853 6.530823 27 H 8.093808 6.971109 5.616244 5.003080 5.918207 28 H 5.874167 4.686204 3.506247 2.874012 4.287309 29 C 1.508387 2.583907 3.311414 3.676163 3.229341 30 H 2.174975 3.148909 3.734798 4.304177 3.281366 31 H 2.145760 3.387667 4.282707 4.519396 4.302537 32 H 2.177393 2.840713 3.100640 3.219184 2.840146 33 H 1.090935 2.064911 3.529539 4.018659 4.206279 34 H 2.047987 1.091477 2.211460 2.735029 3.505384 6 7 8 9 10 6 H 0.000000 7 H 1.758967 0.000000 8 H 1.764304 1.770847 0.000000 9 Si 3.835587 2.901406 3.163500 0.000000 10 C 4.592438 3.639888 3.208447 1.892873 0.000000 11 H 5.613446 4.490993 4.247003 2.510927 1.096402 12 H 4.829702 4.245765 3.398345 2.494406 1.096408 13 H 4.284051 3.248687 2.713547 2.520977 1.095902 14 C 5.319193 4.663746 4.856560 1.896882 3.094413 15 H 6.211185 5.333862 5.608473 2.498669 3.320697 16 H 5.433241 4.898393 5.321797 2.519489 4.058296 17 H 5.602567 5.212520 5.053847 2.522733 3.298582 18 C 4.349767 2.872683 3.990684 1.895769 3.107714 19 C 4.823261 3.552876 4.934405 2.877277 4.419970 20 C 5.739055 4.374523 5.947988 4.192006 5.546668 21 C 6.200700 4.620825 6.178709 4.726326 5.682641 22 C 5.848271 4.122942 5.465358 4.210847 4.745958 23 C 4.950571 3.237875 4.341130 2.903228 3.364118 24 H 5.058807 3.378109 4.092245 3.034155 2.838412 25 H 6.531098 4.784662 6.015711 5.058966 5.276302 26 H 7.086017 5.535779 7.140288 5.813390 6.726308 27 H 6.356712 5.168088 6.783449 5.031433 6.521822 28 H 4.835511 3.907118 5.160736 2.990214 4.774854 29 C 2.735656 4.280499 3.265044 5.099289 5.597658 30 H 2.829672 4.295481 2.990789 5.383759 5.553582 31 H 3.726094 5.336242 4.354470 6.069215 6.592206 32 H 2.076048 3.766401 3.178003 5.008091 5.768804 33 H 4.228547 5.271456 4.130558 4.813272 5.150447 34 H 4.015151 4.319488 3.650935 2.823746 3.493963 11 12 13 14 15 11 H 0.000000 12 H 1.769656 0.000000 13 H 1.770920 1.765344 0.000000 14 C 3.298032 3.306153 4.062022 0.000000 15 H 3.151946 3.645174 4.325027 1.096442 0.000000 16 H 4.321298 4.305359 4.939297 1.096552 1.767619 17 H 3.567499 3.137147 4.321515 1.096077 1.767977 18 C 3.337794 4.056351 3.343009 3.073975 3.247909 19 C 4.639050 5.281852 4.720132 3.496900 3.683005 20 C 5.646040 6.495050 5.711043 4.810064 4.834356 21 C 5.656341 6.730128 5.655609 5.611463 5.508396 22 C 4.658252 5.833591 4.579146 5.369240 5.236055 23 C 3.372785 4.445358 3.266136 4.229798 4.194115 24 H 2.770744 3.922226 2.530551 4.498511 4.438335 25 H 5.090694 6.368821 4.960368 6.283353 6.082255 26 H 6.652803 7.786448 6.651088 6.649039 6.496156 27 H 6.637868 7.423203 6.735832 5.416515 5.457627 28 H 5.086254 5.475276 5.218780 3.174569 3.531480 29 C 6.682205 5.270604 5.539233 5.998890 7.036612 30 H 6.642618 5.209206 5.310862 6.503116 7.477534 31 H 7.663720 6.179602 6.582783 6.783482 7.845250 32 H 6.847695 5.642563 5.663531 6.013394 7.054855 33 H 6.110726 4.501303 5.455626 5.118528 6.117704 34 H 4.328295 3.044653 4.125577 2.855690 3.857442 16 17 18 19 20 16 H 0.000000 17 H 1.767964 0.000000 18 C 3.312409 4.044401 0.000000 19 C 3.281654 4.547345 1.408683 0.000000 20 C 4.550855 5.885148 2.447537 1.395069 0.000000 21 C 5.574033 6.676966 2.830754 2.417132 1.396579 22 C 5.601509 6.360008 2.446481 2.782843 2.413055 23 C 4.624744 5.143888 1.406629 2.403629 2.784522 24 H 5.104689 5.263659 2.163639 3.397251 3.871932 25 H 6.603478 7.233766 3.426285 3.870131 3.400298 26 H 6.560928 7.725178 3.917842 3.403428 2.158269 27 H 4.959515 6.478280 3.427898 2.155041 1.087292 28 H 2.647918 4.163416 2.167297 1.088892 2.140903 29 C 6.124650 5.776683 6.341848 6.840397 7.986440 30 H 6.773240 6.293724 6.591629 7.253598 8.357367 31 H 6.833582 6.463724 7.349109 7.764797 8.911659 32 H 6.010352 5.975293 5.969717 6.312322 7.356345 33 H 5.353598 4.531476 6.489369 7.070059 8.394790 34 H 3.197483 2.341229 4.604486 5.198125 6.582562 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418306 1.396920 0.000000 24 H 3.394582 2.143048 1.087598 0.000000 25 H 2.156040 1.087303 2.155904 2.460968 0.000000 26 H 1.087088 2.157323 3.404871 4.290625 2.486807 27 H 2.157335 3.400016 3.871799 4.959223 4.301125 28 H 3.394151 3.871516 3.398582 4.310798 4.958817 29 C 8.637932 8.265096 7.160668 7.133800 8.992990 30 H 8.849227 8.331457 7.221917 7.051885 8.951156 31 H 9.630511 9.316007 8.222098 8.218102 10.064306 32 H 8.032330 7.779546 6.797214 6.898013 8.530440 33 H 9.143148 8.721848 7.452138 7.365523 9.507768 34 H 7.362371 6.973705 5.681877 5.696498 7.824620 26 27 28 29 30 26 H 0.000000 27 H 2.487599 0.000000 28 H 4.289496 2.458627 0.000000 29 C 9.596172 8.533113 6.547619 0.000000 30 H 9.795926 8.994805 7.111652 1.098998 0.000000 31 H 10.577698 9.389713 7.379013 1.096146 1.761215 32 H 8.937217 7.833391 6.017182 1.092500 1.768568 33 H 10.187769 8.968351 6.656789 2.194001 2.762321 34 H 8.434374 7.195955 4.797583 3.497804 4.057249 31 32 33 34 31 H 0.000000 32 H 1.764957 0.000000 33 H 2.382946 3.060918 0.000000 34 H 4.150020 3.867739 2.265092 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0738355 0.3170331 0.2980719 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9878731769 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000584 -0.000237 -0.000215 Rot= 1.000000 -0.000081 -0.000120 -0.000243 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) = -796.931525123 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 0.000460003 0.000178797 -0.000322753 2 6 -0.000402255 -0.000144596 0.000399371 3 6 0.000107521 0.000360232 -0.000034614 4 1 -0.000023727 -0.000189941 -0.000172318 5 6 -0.000158376 -0.000159005 0.000149892 6 1 0.000042245 0.000040058 -0.000017824 7 1 0.000021643 -0.000009018 -0.000016492 8 1 0.000014835 -0.000029536 0.000006140 9 14 0.000140825 -0.000000880 -0.000126553 10 6 -0.000002861 0.000033130 0.000012989 11 1 -0.000023787 -0.000022918 -0.000014443 12 1 -0.000025694 -0.000017581 0.000004751 13 1 0.000007852 -0.000026064 -0.000021520 14 6 -0.000011970 0.000034075 0.000002466 15 1 -0.000004717 0.000002481 0.000000956 16 1 -0.000010091 -0.000002966 0.000001166 17 1 -0.000001910 0.000003424 0.000017284 18 6 0.000029792 0.000091796 -0.000105743 19 6 -0.000022586 -0.000004773 0.000047605 20 6 -0.000020276 0.000021806 0.000037113 21 6 0.000056631 -0.000016554 -0.000026280 22 6 -0.000021810 0.000010891 0.000004635 23 6 0.000020383 -0.000014290 -0.000004792 24 1 0.000002685 0.000010669 0.000050193 25 1 -0.000007158 0.000009499 0.000008255 26 1 -0.000004309 0.000004019 -0.000001486 27 1 -0.000000709 0.000002941 -0.000003479 28 1 -0.000012407 -0.000036600 0.000032845 29 6 -0.000099201 -0.000016236 -0.000024546 30 1 0.000018014 -0.000002516 0.000016162 31 1 0.000021732 -0.000009687 0.000003160 32 1 0.000026096 -0.000029665 0.000041092 33 1 -0.000017025 -0.000000669 0.000014612 34 1 -0.000099387 -0.000070321 0.000042154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460003 RMS 0.000103298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259038 RMS 0.000046181 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= -7.15D-07 DEPred=-4.13D-06 R= 1.73D-01 Trust test= 1.73D-01 RLast= 1.11D-01 DXMaxT set to 7.36D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00068 0.00085 0.00098 0.00129 0.00216 Eigenvalues --- 0.00283 0.00783 0.01421 0.01975 0.02052 Eigenvalues --- 0.02087 0.02131 0.02146 0.02166 0.02221 Eigenvalues --- 0.02297 0.02485 0.02828 0.03000 0.03205 Eigenvalues --- 0.03372 0.03580 0.04509 0.04894 0.05152 Eigenvalues --- 0.05309 0.05356 0.05434 0.05572 0.05772 Eigenvalues --- 0.06779 0.07140 0.08701 0.09680 0.12845 Eigenvalues --- 0.13306 0.13794 0.13998 0.14895 0.15408 Eigenvalues --- 0.15545 0.15857 0.15938 0.15972 0.15996 Eigenvalues --- 0.16003 0.16014 0.16033 0.16061 0.16205 Eigenvalues --- 0.16273 0.16576 0.17011 0.17252 0.17741 Eigenvalues --- 0.18516 0.19389 0.19762 0.20073 0.20342 Eigenvalues --- 0.21101 0.22006 0.22067 0.23673 0.28985 Eigenvalues --- 0.30271 0.32236 0.33597 0.33752 0.33842 Eigenvalues --- 0.33941 0.34053 0.34085 0.34091 0.34126 Eigenvalues --- 0.34151 0.34235 0.34394 0.34521 0.34614 Eigenvalues --- 0.34751 0.34926 0.35051 0.35124 0.35129 Eigenvalues --- 0.35143 0.35153 0.41192 0.41360 0.41679 Eigenvalues --- 0.44522 0.45564 0.46215 0.46345 0.60822 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.10625251D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50263 0.43668 0.06069 Iteration 1 RMS(Cart)= 0.01420415 RMS(Int)= 0.00007331 Iteration 2 RMS(Cart)= 0.00012119 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53523 -0.00002 0.00000 -0.00003 -0.00003 2.53520 R2 2.85044 0.00002 0.00019 -0.00017 0.00002 2.85046 R3 2.06157 0.00001 -0.00002 0.00004 0.00002 2.06159 R4 2.87415 -0.00006 -0.00008 0.00015 0.00007 2.87422 R5 2.06259 -0.00002 -0.00009 0.00004 -0.00005 2.06254 R6 2.08783 -0.00001 0.00007 -0.00007 0.00000 2.08783 R7 2.91996 0.00018 0.00003 0.00007 0.00011 2.92006 R8 3.63902 -0.00004 0.00003 -0.00021 -0.00018 3.63885 R9 2.06595 0.00000 -0.00001 0.00003 0.00002 2.06597 R10 2.07144 0.00000 0.00002 -0.00005 -0.00003 2.07140 R11 2.07151 0.00000 -0.00003 -0.00001 -0.00004 2.07147 R12 3.57701 0.00003 0.00007 0.00006 0.00013 3.57714 R13 3.58459 0.00003 0.00016 -0.00003 0.00012 3.58471 R14 3.58248 0.00005 0.00016 -0.00004 0.00011 3.58260 R15 2.07190 -0.00002 -0.00005 0.00001 -0.00003 2.07186 R16 2.07191 0.00001 0.00006 -0.00001 0.00005 2.07196 R17 2.07095 0.00001 0.00003 -0.00001 0.00002 2.07098 R18 2.07197 0.00000 0.00002 -0.00001 0.00000 2.07198 R19 2.07218 -0.00001 0.00001 0.00001 0.00002 2.07220 R20 2.07129 -0.00001 -0.00002 0.00001 -0.00001 2.07128 R21 2.66203 -0.00005 -0.00013 0.00005 -0.00008 2.66195 R22 2.65814 0.00006 0.00012 -0.00003 0.00008 2.65822 R23 2.63630 0.00001 0.00001 0.00002 0.00003 2.63633 R24 2.05771 -0.00005 -0.00002 -0.00002 -0.00005 2.05766 R25 2.63915 -0.00003 -0.00007 0.00000 -0.00007 2.63908 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63631 0.00001 0.00006 -0.00002 0.00004 2.63635 R28 2.05430 0.00000 -0.00002 0.00001 -0.00001 2.05429 R29 2.63980 0.00000 -0.00002 0.00001 -0.00001 2.63979 R30 2.05471 0.00001 0.00001 0.00000 0.00001 2.05471 R31 2.05526 0.00001 -0.00001 0.00003 0.00002 2.05528 R32 2.07680 0.00000 -0.00012 0.00012 0.00000 2.07680 R33 2.07142 0.00000 -0.00009 0.00008 -0.00002 2.07140 R34 2.06453 0.00003 0.00022 -0.00010 0.00012 2.06465 A1 2.26891 0.00000 -0.00075 0.00081 0.00006 2.26898 A2 2.02104 -0.00001 0.00018 -0.00015 0.00003 2.02107 A3 1.99289 0.00001 0.00056 -0.00064 -0.00008 1.99281 A4 2.28763 -0.00010 -0.00107 0.00066 -0.00042 2.28721 A5 1.99412 0.00001 0.00032 -0.00036 -0.00004 1.99408 A6 2.00143 0.00009 0.00075 -0.00030 0.00045 2.00189 A7 1.88890 -0.00005 -0.00060 -0.00027 -0.00087 1.88803 A8 2.01953 -0.00004 0.00016 0.00024 0.00040 2.01993 A9 1.92842 0.00005 -0.00013 -0.00024 -0.00037 1.92806 A10 1.88370 0.00000 0.00159 -0.00018 0.00142 1.88511 A11 1.81477 0.00003 -0.00107 -0.00016 -0.00123 1.81353 A12 1.91647 0.00002 -0.00006 0.00055 0.00049 1.91696 A13 1.97182 -0.00008 0.00024 -0.00051 -0.00026 1.97156 A14 1.93391 0.00001 -0.00011 0.00009 -0.00002 1.93389 A15 1.93343 0.00007 -0.00021 0.00036 0.00015 1.93359 A16 1.86595 0.00001 -0.00008 -0.00001 -0.00009 1.86587 A17 1.87411 0.00002 0.00006 0.00003 0.00009 1.87421 A18 1.88061 -0.00001 0.00010 0.00003 0.00013 1.88074 A19 1.92487 -0.00006 -0.00026 -0.00028 -0.00054 1.92432 A20 1.92280 0.00004 0.00002 0.00011 0.00013 1.92293 A21 1.89128 0.00003 0.00040 -0.00010 0.00029 1.89157 A22 1.91072 0.00001 0.00031 -0.00006 0.00025 1.91096 A23 1.92377 0.00002 -0.00015 0.00011 -0.00004 1.92373 A24 1.89004 -0.00003 -0.00032 0.00024 -0.00007 1.88996 A25 1.94564 0.00004 0.00083 0.00008 0.00091 1.94655 A26 1.92431 0.00003 -0.00010 -0.00009 -0.00019 1.92412 A27 1.95924 -0.00004 -0.00052 -0.00008 -0.00059 1.95865 A28 1.87820 -0.00003 -0.00029 0.00000 -0.00029 1.87791 A29 1.88079 0.00000 0.00008 0.00003 0.00012 1.88090 A30 1.87217 -0.00001 -0.00002 0.00006 0.00004 1.87221 A31 1.92507 0.00000 -0.00025 0.00008 -0.00017 1.92489 A32 1.95188 0.00000 -0.00058 -0.00002 -0.00060 1.95128 A33 1.95657 0.00001 0.00058 -0.00004 0.00055 1.95711 A34 1.87483 0.00000 -0.00012 0.00002 -0.00010 1.87473 A35 1.87597 -0.00001 0.00004 0.00005 0.00009 1.87606 A36 1.87581 0.00000 0.00033 -0.00008 0.00025 1.87606 A37 2.10086 0.00007 0.00062 -0.00009 0.00053 2.10139 A38 2.13594 0.00000 -0.00040 0.00008 -0.00031 2.13563 A39 2.04637 -0.00007 -0.00022 0.00001 -0.00021 2.04616 A40 2.12242 0.00005 0.00018 -0.00002 0.00016 2.12258 A41 2.09184 -0.00003 -0.00007 0.00003 -0.00004 2.09180 A42 2.06892 -0.00002 -0.00011 -0.00001 -0.00012 2.06880 A43 2.09367 0.00002 0.00004 0.00000 0.00003 2.09371 A44 2.09399 -0.00001 -0.00009 0.00000 -0.00009 2.09390 A45 2.09552 -0.00001 0.00006 0.00000 0.00005 2.09558 A46 2.08784 -0.00003 -0.00014 0.00001 -0.00013 2.08771 A47 2.09734 0.00002 0.00008 0.00001 0.00009 2.09743 A48 2.09801 0.00001 0.00006 -0.00002 0.00004 2.09805 A49 2.09492 0.00001 0.00006 0.00000 0.00006 2.09498 A50 2.09561 0.00000 0.00005 -0.00003 0.00002 2.09562 A51 2.09266 -0.00001 -0.00011 0.00004 -0.00008 2.09258 A52 2.12115 0.00002 0.00008 0.00001 0.00009 2.12123 A53 2.09063 0.00003 0.00020 -0.00002 0.00018 2.09081 A54 2.07141 -0.00006 -0.00028 0.00001 -0.00027 2.07114 A55 1.95656 -0.00001 0.00027 -0.00054 -0.00027 1.95629 A56 1.91874 0.00003 0.00031 -0.00004 0.00026 1.91901 A57 1.96711 0.00001 -0.00071 0.00082 0.00011 1.96722 A58 1.86235 0.00001 0.00043 -0.00027 0.00016 1.86251 A59 1.87815 -0.00002 -0.00026 0.00001 -0.00025 1.87790 A60 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 D1 -0.07095 0.00014 -0.00192 0.00237 0.00045 -0.07050 D2 3.07216 0.00000 0.00059 0.00155 0.00214 3.07431 D3 3.10075 0.00010 -0.00146 0.00104 -0.00042 3.10033 D4 -0.03932 -0.00004 0.00105 0.00022 0.00127 -0.03805 D5 1.60453 -0.00003 -0.00559 0.00514 -0.00046 1.60407 D6 -2.61026 -0.00001 -0.00468 0.00443 -0.00025 -2.61052 D7 -0.51770 0.00001 -0.00493 0.00492 -0.00001 -0.51771 D8 -1.56678 0.00001 -0.00605 0.00645 0.00041 -1.56638 D9 0.50161 0.00003 -0.00513 0.00575 0.00061 0.50222 D10 2.59417 0.00005 -0.00539 0.00624 0.00086 2.59503 D11 1.57080 -0.00026 0.00000 0.00000 0.00000 1.57080 D12 -0.54478 -0.00019 -0.00173 0.00028 -0.00145 -0.54623 D13 -2.73602 -0.00023 -0.00167 -0.00046 -0.00213 -2.73815 D14 -1.57232 -0.00012 -0.00252 0.00082 -0.00170 -1.57402 D15 2.59529 -0.00005 -0.00424 0.00110 -0.00315 2.59214 D16 0.40405 -0.00009 -0.00418 0.00036 -0.00383 0.40022 D17 1.20004 -0.00003 -0.00326 0.00384 0.00058 1.20062 D18 -2.98979 -0.00007 -0.00328 0.00355 0.00027 -2.98952 D19 -0.90346 -0.00004 -0.00336 0.00389 0.00053 -0.90294 D20 -0.91833 0.00007 -0.00382 0.00417 0.00036 -0.91798 D21 1.17502 0.00002 -0.00383 0.00388 0.00005 1.17507 D22 -3.02184 0.00005 -0.00391 0.00422 0.00031 -3.02153 D23 -2.88581 0.00003 -0.00336 0.00418 0.00081 -2.88500 D24 -0.79245 -0.00002 -0.00338 0.00389 0.00050 -0.79195 D25 1.29387 0.00001 -0.00346 0.00423 0.00076 1.29464 D26 1.17905 0.00000 0.00046 -0.00138 -0.00092 1.17813 D27 -0.93211 0.00000 0.00022 -0.00119 -0.00096 -0.93308 D28 -2.99697 0.00000 0.00036 -0.00148 -0.00112 -2.99809 D29 -3.08096 -0.00002 -0.00087 -0.00189 -0.00276 -3.08373 D30 1.09105 -0.00002 -0.00111 -0.00170 -0.00280 1.08825 D31 -0.97380 -0.00002 -0.00097 -0.00199 -0.00296 -0.97676 D32 -1.06921 0.00000 0.00039 -0.00193 -0.00155 -1.07076 D33 3.10280 0.00000 0.00015 -0.00174 -0.00159 3.10122 D34 1.03795 0.00000 0.00029 -0.00204 -0.00175 1.03621 D35 -3.13255 -0.00001 0.00270 -0.00045 0.00226 -3.13030 D36 -1.04762 0.00001 0.00281 -0.00045 0.00235 -1.04527 D37 1.03858 -0.00001 0.00237 -0.00049 0.00188 1.04046 D38 -1.01418 0.00001 0.00276 -0.00053 0.00223 -1.01195 D39 1.07075 0.00002 0.00287 -0.00054 0.00233 1.07308 D40 -3.12623 0.00000 0.00243 -0.00058 0.00185 -3.12438 D41 1.06303 -0.00001 0.00247 -0.00021 0.00227 1.06530 D42 -3.13522 0.00000 0.00258 -0.00022 0.00236 -3.13286 D43 -1.04902 -0.00002 0.00214 -0.00025 0.00189 -1.04713 D44 -3.06626 -0.00003 -0.00059 0.00114 0.00055 -3.06571 D45 -0.98102 -0.00003 -0.00128 0.00120 -0.00008 -0.98110 D46 1.12717 -0.00002 -0.00085 0.00105 0.00020 1.12737 D47 1.09731 0.00002 -0.00048 0.00146 0.00099 1.09829 D48 -3.10063 0.00002 -0.00117 0.00152 0.00035 -3.10028 D49 -0.99244 0.00002 -0.00074 0.00137 0.00063 -0.99181 D50 -1.00065 0.00001 -0.00029 0.00122 0.00094 -0.99971 D51 1.08460 0.00001 -0.00098 0.00128 0.00031 1.08490 D52 -3.09040 0.00002 -0.00055 0.00113 0.00058 -3.08982 D53 1.19506 0.00001 -0.01814 -0.00232 -0.02046 1.17460 D54 -1.94093 0.00001 -0.01978 -0.00181 -0.02159 -1.96252 D55 -2.98028 -0.00004 -0.01831 -0.00267 -0.02097 -3.00125 D56 0.16691 -0.00004 -0.01994 -0.00216 -0.02210 0.14481 D57 -0.89050 -0.00004 -0.01821 -0.00253 -0.02074 -0.91124 D58 2.25669 -0.00004 -0.01985 -0.00202 -0.02187 2.23483 D59 -3.13505 0.00001 -0.00158 0.00062 -0.00096 -3.13601 D60 0.01054 -0.00001 -0.00203 0.00046 -0.00157 0.00897 D61 0.00122 0.00001 -0.00003 0.00014 0.00011 0.00133 D62 -3.13637 -0.00001 -0.00048 -0.00002 -0.00050 -3.13687 D63 3.13583 -0.00001 0.00159 -0.00052 0.00107 3.13690 D64 -0.00816 -0.00002 0.00158 -0.00051 0.00107 -0.00709 D65 -0.00033 -0.00001 0.00000 -0.00002 -0.00003 -0.00036 D66 3.13886 -0.00002 -0.00001 -0.00002 -0.00002 3.13884 D67 -0.00118 0.00000 0.00020 -0.00012 0.00008 -0.00110 D68 -3.14069 -0.00001 -0.00016 -0.00023 -0.00039 -3.14108 D69 3.13647 0.00002 0.00064 0.00004 0.00068 3.13715 D70 -0.00304 0.00001 0.00029 -0.00007 0.00022 -0.00283 D71 0.00021 -0.00001 -0.00033 -0.00002 -0.00035 -0.00014 D72 -3.14039 0.00000 -0.00012 -0.00022 -0.00034 -3.14073 D73 3.13972 0.00000 0.00002 0.00009 0.00012 3.13983 D74 -0.00088 0.00001 0.00023 -0.00010 0.00012 -0.00076 D75 0.00066 0.00002 0.00030 0.00014 0.00043 0.00110 D76 -3.14023 0.00001 0.00021 -0.00007 0.00013 -3.14010 D77 3.14126 0.00001 0.00009 0.00033 0.00043 -3.14150 D78 0.00036 0.00000 0.00000 0.00012 0.00013 0.00049 D79 -0.00060 -0.00001 -0.00013 -0.00011 -0.00024 -0.00084 D80 -3.13982 0.00000 -0.00013 -0.00012 -0.00025 -3.14007 D81 3.14030 -0.00001 -0.00004 0.00010 0.00005 3.14035 D82 0.00108 0.00001 -0.00004 0.00009 0.00005 0.00112 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.070762 0.001800 NO RMS Displacement 0.014208 0.001200 NO Predicted change in Energy=-2.545469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057603 0.029122 -0.157371 2 6 0 0.504847 0.842459 0.811274 3 6 0 1.530722 0.615978 1.911111 4 1 0 2.523010 0.906962 1.522073 5 6 0 1.632613 -0.830098 2.446105 6 1 0 2.050903 -1.526906 1.714857 7 1 0 2.276734 -0.872977 3.331988 8 1 0 0.644811 -1.209520 2.732269 9 14 0 1.231242 1.833657 3.372440 10 6 0 -0.398092 1.423101 4.244189 11 1 0 -0.595133 2.112017 5.074024 12 1 0 -1.235380 1.503321 3.540853 13 1 0 -0.407570 0.403701 4.646381 14 6 0 1.175565 3.619464 2.735101 15 1 0 1.082544 4.319690 3.573682 16 1 0 2.086926 3.884431 2.185859 17 1 0 0.325290 3.792644 2.065462 18 6 0 2.680223 1.679793 4.585267 19 6 0 3.971500 2.099443 4.210067 20 6 0 5.056979 1.991796 5.079785 21 6 0 4.876472 1.458466 6.357795 22 6 0 3.607745 1.036359 6.755850 23 6 0 2.526757 1.146846 5.877993 24 1 0 1.547211 0.812292 6.211839 25 1 0 3.458575 0.621298 7.749687 26 1 0 5.719721 1.373723 7.038601 27 1 0 6.042283 2.324565 4.762534 28 1 0 4.137738 2.522585 3.220648 29 6 0 0.489503 -1.368197 -0.526455 30 1 0 -0.106643 -2.134554 -0.011575 31 1 0 0.351055 -1.530757 -1.601594 32 1 0 1.540781 -1.558959 -0.298149 33 1 0 -0.722824 0.439888 -0.799528 34 1 0 0.050875 1.835013 0.808398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341572 0.000000 3 C 2.606356 1.520972 0.000000 4 H 3.109560 2.140649 1.104834 0.000000 5 C 3.161804 2.596532 1.545230 2.159634 0.000000 6 H 3.146380 2.969957 2.213833 2.486718 1.093266 7 H 4.232487 3.526515 2.189158 2.550417 1.096138 8 H 3.198291 2.814326 2.188968 3.077613 1.096177 9 Si 4.134409 2.840722 1.925595 2.439526 2.848646 10 C 4.639457 3.596853 3.132894 4.026059 3.526156 11 H 5.668510 4.581787 4.094070 4.877636 4.530436 12 H 4.185920 3.303897 3.330880 4.307739 3.855996 13 H 4.840736 3.966492 3.359128 4.313105 3.244352 14 C 4.744132 3.444232 3.134649 3.262623 4.482300 15 H 5.777563 4.478367 4.084421 4.234472 5.300408 16 H 4.946946 3.694056 3.326805 3.081574 4.743512 17 H 4.379125 3.210735 3.401190 3.667751 4.819100 18 C 5.665285 4.435811 3.099059 3.163090 3.460210 19 C 6.219271 5.014927 3.666506 3.278025 4.142965 20 C 7.501576 6.345319 4.936382 4.500576 5.160004 21 C 8.228724 7.089039 5.628217 5.406214 5.573281 22 C 7.836495 6.708469 5.287934 5.346570 5.094969 23 C 6.616014 5.463736 4.124325 4.362522 4.060253 24 H 6.587801 5.500322 4.305238 4.791143 4.109196 25 H 8.627794 7.544203 6.148627 6.303972 5.793847 26 H 9.254704 8.139826 6.664312 6.392880 6.530873 27 H 8.080280 6.962205 5.603934 4.989536 5.896010 28 H 5.854560 4.671810 3.485193 2.846532 4.256295 29 C 1.508398 2.583941 3.311014 3.675318 3.229917 30 H 2.174794 3.148588 3.734047 4.303251 3.281281 31 H 2.145954 3.387881 4.282427 4.518535 4.303160 32 H 2.177530 2.840913 3.100207 3.218501 2.840881 33 H 1.090945 2.064927 3.529453 4.017888 4.206553 34 H 2.047925 1.091450 2.211780 2.735336 3.505253 6 7 8 9 10 6 H 0.000000 7 H 1.758902 0.000000 8 H 1.764357 1.770903 0.000000 9 Si 3.835728 2.901819 3.164592 0.000000 10 C 4.593216 3.641260 3.210022 1.892942 0.000000 11 H 5.614915 4.493606 4.248986 2.511676 1.096384 12 H 4.828685 4.245629 3.398299 2.494336 1.096434 13 H 4.285460 3.250080 2.715476 2.520596 1.095913 14 C 5.319045 4.663783 4.858065 1.896947 3.094795 15 H 6.210929 5.333694 5.609969 2.498594 3.321459 16 H 5.431916 4.897199 5.322273 2.519096 4.058347 17 H 5.603416 5.213466 5.056517 2.523206 3.299221 18 C 4.349508 2.872306 3.990568 1.895829 3.107772 19 C 4.802621 3.532496 4.919348 2.877720 4.421757 20 C 5.721932 4.357921 5.935190 4.192409 5.547921 21 C 6.201061 4.620581 6.178150 4.726606 5.682394 22 C 5.865636 4.140046 5.478335 4.210809 4.743916 23 C 4.970622 3.259499 4.357724 2.903078 3.361603 24 H 5.093957 3.415535 4.124252 3.034008 2.833538 25 H 6.558619 4.810994 6.036857 5.058765 5.273071 26 H 7.086334 5.535413 7.139493 5.813667 6.725981 27 H 6.328767 5.142966 6.763464 5.031845 6.523783 28 H 4.797986 3.873702 5.134945 2.990883 4.778101 29 C 2.736172 4.281007 3.266279 5.099356 5.598054 30 H 2.829277 4.295518 2.991496 5.384068 5.554581 31 H 3.726707 5.336773 4.355670 6.069187 6.592395 32 H 2.076884 3.766974 3.179356 5.007882 5.769293 33 H 4.228945 5.271659 4.130928 4.813137 5.148907 34 H 4.015505 4.319278 3.650099 2.822691 3.489398 11 12 13 14 15 11 H 0.000000 12 H 1.769475 0.000000 13 H 1.770989 1.765397 0.000000 14 C 3.298231 3.307561 4.062074 0.000000 15 H 3.152689 3.647710 4.325054 1.096444 0.000000 16 H 4.321618 4.306206 4.938842 1.096564 1.767565 17 H 3.566949 3.139024 4.322402 1.096072 1.768032 18 C 3.339709 4.056340 3.341649 3.073993 3.247297 19 C 4.647658 5.283447 4.716161 3.507598 3.698723 20 C 5.653393 6.496207 5.707117 4.817906 4.845985 21 C 5.658061 6.729927 5.653545 5.611642 5.507429 22 C 4.652931 5.831820 4.579615 5.362308 5.223322 23 C 3.365132 4.443306 3.267936 4.221058 4.178820 24 H 2.752008 3.918482 2.537475 4.483976 4.413347 25 H 5.080744 6.365961 4.962351 6.272734 6.063220 26 H 6.654474 7.786172 6.648862 6.649272 6.495214 27 H 6.648119 7.425048 6.730811 5.428829 5.476578 28 H 5.099376 5.478306 5.213656 3.195836 3.562082 29 C 6.682342 5.269140 5.540992 5.998766 7.036681 30 H 6.643441 5.208448 5.313177 6.503615 7.478335 31 H 7.663482 6.177959 6.584439 6.783179 7.845145 32 H 6.848243 5.641150 5.665376 6.012491 7.054047 33 H 6.108268 4.498057 5.455146 5.119296 6.118594 34 H 4.323150 3.038221 4.121764 2.856813 3.858077 16 17 18 19 20 16 H 0.000000 17 H 1.768129 0.000000 18 C 3.312036 4.044658 0.000000 19 C 3.291690 4.556436 1.408644 0.000000 20 C 4.558299 5.892204 2.447624 1.395085 0.000000 21 C 5.574219 6.677257 2.830963 2.417139 1.396543 22 C 5.595464 6.353845 2.446576 2.782710 2.412950 23 C 4.617323 5.136350 1.406672 2.403477 2.784439 24 H 5.092921 5.250526 2.163796 3.397209 3.871853 25 H 6.594364 7.223940 3.426339 3.870001 3.400225 26 H 6.561247 7.725489 3.918045 3.403462 2.158287 27 H 4.971648 6.489488 3.427915 2.155004 1.087294 28 H 2.670439 4.181179 2.167217 1.088868 2.140825 29 C 6.123602 5.777480 6.341860 6.825208 7.973789 30 H 6.772639 6.295421 6.591420 7.237419 8.343363 31 H 6.832445 6.464253 7.349143 7.749928 8.899154 32 H 6.008249 5.975259 5.969556 6.294149 7.341232 33 H 5.354634 4.532956 6.489539 7.063062 8.389331 34 H 3.200471 2.342612 4.604596 5.197363 6.582584 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418363 1.396917 0.000000 24 H 3.394528 2.142885 1.087607 0.000000 25 H 2.156072 1.087308 2.155858 2.460643 0.000000 26 H 1.087083 2.157361 3.404924 4.290522 2.486880 27 H 2.157336 3.399964 3.871717 4.959146 4.301133 28 H 3.394078 3.871358 3.398441 4.310819 4.958663 29 C 8.638773 8.278724 7.175848 7.160858 9.014876 30 H 8.849299 8.345622 7.238051 7.081668 8.974557 31 H 9.631548 9.329683 8.236957 8.244417 10.086351 32 H 8.033261 7.795314 6.814562 6.928407 8.555648 33 H 9.144227 8.728880 7.459816 7.379093 9.518723 34 H 7.363694 6.975770 5.683692 5.699312 7.827325 26 27 28 29 30 26 H 0.000000 27 H 2.487695 0.000000 28 H 4.289443 2.458438 0.000000 29 C 9.597051 8.511361 6.518327 0.000000 30 H 9.795893 8.971352 7.081735 1.098997 0.000000 31 H 10.578826 9.367802 7.350005 1.096138 1.761312 32 H 8.938237 7.807420 5.982067 1.092564 1.768456 33 H 10.188951 8.958528 6.642628 2.193964 2.761938 34 H 8.435879 7.195264 4.795222 3.497826 4.056431 31 32 33 34 31 H 0.000000 32 H 1.764996 0.000000 33 H 2.383268 3.061156 0.000000 34 H 4.150492 3.868244 2.265041 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0744965 0.3170959 0.2979003 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9702852066 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000456 0.000109 0.000326 Rot= 1.000000 0.000064 0.000057 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) = -796.931527828 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 0.000419218 0.000166255 -0.000354608 2 6 -0.000494271 -0.000295384 0.000470391 3 6 0.000098565 0.000593785 -0.000013387 4 1 0.000052662 -0.000364986 -0.000169165 5 6 -0.000061390 -0.000089661 0.000055318 6 1 0.000024846 0.000017744 -0.000017103 7 1 0.000007627 -0.000003651 -0.000002890 8 1 0.000009914 -0.000006057 0.000000214 9 14 0.000030457 -0.000007233 -0.000052196 10 6 -0.000007321 0.000034329 -0.000001388 11 1 -0.000008261 -0.000012534 -0.000004224 12 1 -0.000010437 -0.000014591 0.000010762 13 1 0.000012622 -0.000018460 -0.000008617 14 6 0.000012601 0.000011761 -0.000006330 15 1 -0.000009025 -0.000001698 0.000001567 16 1 -0.000005927 0.000001949 0.000004058 17 1 -0.000006080 -0.000003142 0.000005423 18 6 0.000011448 0.000016537 -0.000014348 19 6 -0.000006268 0.000001082 0.000015714 20 6 -0.000010068 0.000016922 -0.000005499 21 6 0.000001955 -0.000007803 0.000003189 22 6 0.000007705 0.000001216 -0.000001950 23 6 -0.000008767 -0.000006241 0.000002589 24 1 0.000004757 0.000001531 0.000002397 25 1 -0.000002120 0.000006374 0.000003658 26 1 -0.000002107 0.000010091 0.000000316 27 1 -0.000001759 0.000006041 0.000001721 28 1 -0.000006525 0.000000691 -0.000002265 29 6 -0.000021629 -0.000009317 0.000010415 30 1 0.000005237 -0.000005354 0.000002128 31 1 0.000011682 -0.000003854 0.000002857 32 1 0.000002597 -0.000006436 0.000030307 33 1 -0.000015522 -0.000001163 0.000018330 34 1 -0.000036418 -0.000028740 0.000012618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593785 RMS 0.000118764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338247 RMS 0.000043908 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= -2.70D-06 DEPred=-2.55D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 1.2374D+00 1.6051D-01 Trust test= 1.06D+00 RLast= 5.35D-02 DXMaxT set to 7.36D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00059 0.00088 0.00101 0.00138 0.00219 Eigenvalues --- 0.00291 0.00897 0.01412 0.01890 0.01991 Eigenvalues --- 0.02081 0.02128 0.02144 0.02157 0.02218 Eigenvalues --- 0.02300 0.02483 0.02742 0.02964 0.03165 Eigenvalues --- 0.03216 0.03650 0.04522 0.04919 0.04988 Eigenvalues --- 0.05265 0.05322 0.05435 0.05570 0.05716 Eigenvalues --- 0.06788 0.07133 0.08693 0.09694 0.12872 Eigenvalues --- 0.13131 0.13771 0.14021 0.14898 0.15287 Eigenvalues --- 0.15530 0.15844 0.15923 0.15974 0.15998 Eigenvalues --- 0.16003 0.16009 0.16030 0.16050 0.16150 Eigenvalues --- 0.16269 0.16527 0.16972 0.17161 0.17718 Eigenvalues --- 0.18498 0.19365 0.19764 0.20069 0.20315 Eigenvalues --- 0.21104 0.22006 0.22067 0.23690 0.28480 Eigenvalues --- 0.30262 0.32228 0.33629 0.33742 0.33840 Eigenvalues --- 0.33938 0.34053 0.34087 0.34091 0.34122 Eigenvalues --- 0.34155 0.34240 0.34388 0.34527 0.34606 Eigenvalues --- 0.34751 0.34934 0.35042 0.35122 0.35129 Eigenvalues --- 0.35143 0.35153 0.41348 0.41361 0.41658 Eigenvalues --- 0.44524 0.45562 0.46217 0.46341 0.60846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.51113543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36955 -0.18987 -0.19551 0.01584 Iteration 1 RMS(Cart)= 0.00409664 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.53520 -0.00001 -0.00002 0.00003 0.00002 2.53522 R2 2.85046 0.00000 -0.00006 -0.00027 -0.00033 2.85012 R3 2.06159 0.00000 0.00001 0.00005 0.00007 2.06165 R4 2.87422 -0.00006 0.00007 -0.00005 0.00003 2.87425 R5 2.06254 -0.00001 0.00001 0.00001 0.00002 2.06256 R6 2.08783 0.00001 -0.00002 -0.00003 -0.00005 2.08778 R7 2.92006 0.00009 0.00003 0.00020 0.00024 2.92030 R8 3.63885 -0.00003 -0.00007 -0.00001 -0.00008 3.63877 R9 2.06597 0.00001 0.00001 0.00001 0.00002 2.06599 R10 2.07140 0.00000 -0.00002 0.00002 0.00000 2.07140 R11 2.07147 0.00000 0.00000 -0.00005 -0.00006 2.07142 R12 3.57714 0.00001 0.00003 0.00007 0.00010 3.57724 R13 3.58471 0.00001 -0.00001 0.00001 0.00000 3.58471 R14 3.58260 0.00000 -0.00002 0.00002 0.00000 3.58260 R15 2.07186 -0.00001 0.00000 -0.00001 0.00000 2.07186 R16 2.07196 0.00000 0.00000 -0.00001 -0.00002 2.07194 R17 2.07098 0.00001 0.00000 0.00003 0.00002 2.07100 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07220 0.00000 0.00000 -0.00001 -0.00001 2.07220 R20 2.07128 0.00000 0.00000 -0.00001 0.00000 2.07127 R21 2.66195 -0.00001 0.00002 0.00000 0.00002 2.66197 R22 2.65822 0.00001 -0.00001 -0.00001 -0.00002 2.65820 R23 2.63633 0.00000 0.00001 -0.00003 -0.00002 2.63631 R24 2.05766 0.00000 -0.00001 -0.00001 -0.00002 2.05764 R25 2.63908 0.00000 0.00000 0.00002 0.00002 2.63910 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63635 0.00000 -0.00001 -0.00001 -0.00001 2.63633 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63979 0.00000 0.00000 0.00001 0.00002 2.63981 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05528 0.00000 0.00001 0.00000 0.00001 2.05529 R32 2.07680 0.00000 0.00005 0.00004 0.00009 2.07689 R33 2.07140 0.00000 0.00003 0.00013 0.00015 2.07156 R34 2.06465 0.00001 -0.00003 -0.00023 -0.00026 2.06439 A1 2.26898 -0.00005 0.00027 0.00031 0.00057 2.26955 A2 2.02107 0.00001 -0.00004 -0.00007 -0.00011 2.02097 A3 1.99281 0.00004 -0.00022 -0.00022 -0.00044 1.99238 A4 2.28721 -0.00008 0.00016 0.00029 0.00045 2.28766 A5 1.99408 0.00003 -0.00015 -0.00014 -0.00030 1.99378 A6 2.00189 0.00006 -0.00001 -0.00014 -0.00015 2.00173 A7 1.88803 -0.00001 -0.00005 -0.00014 -0.00019 1.88783 A8 2.01993 -0.00007 0.00011 0.00016 0.00027 2.02020 A9 1.92806 0.00006 -0.00004 -0.00038 -0.00042 1.92763 A10 1.88511 -0.00008 0.00011 0.00043 0.00054 1.88565 A11 1.81353 0.00009 -0.00030 -0.00019 -0.00049 1.81304 A12 1.91696 0.00001 0.00012 0.00010 0.00023 1.91719 A13 1.97156 -0.00004 -0.00015 -0.00012 -0.00027 1.97128 A14 1.93389 0.00001 0.00003 0.00005 0.00008 1.93397 A15 1.93359 0.00002 0.00011 0.00003 0.00014 1.93373 A16 1.86587 0.00001 -0.00001 -0.00018 -0.00019 1.86568 A17 1.87421 0.00001 0.00000 0.00012 0.00012 1.87433 A18 1.88074 0.00000 0.00002 0.00012 0.00014 1.88088 A19 1.92432 -0.00002 -0.00011 -0.00002 -0.00014 1.92418 A20 1.92293 0.00002 0.00014 -0.00004 0.00010 1.92304 A21 1.89157 0.00000 -0.00010 0.00010 -0.00001 1.89156 A22 1.91096 0.00001 -0.00005 -0.00008 -0.00012 1.91084 A23 1.92373 0.00000 0.00006 -0.00005 0.00001 1.92374 A24 1.88996 -0.00001 0.00007 0.00009 0.00016 1.89013 A25 1.94655 0.00002 0.00004 -0.00004 -0.00001 1.94654 A26 1.92412 0.00003 -0.00005 0.00016 0.00011 1.92423 A27 1.95865 -0.00003 -0.00002 -0.00004 -0.00006 1.95858 A28 1.87791 -0.00001 0.00001 0.00001 0.00001 1.87792 A29 1.88090 0.00001 0.00002 -0.00004 -0.00002 1.88088 A30 1.87221 0.00000 0.00001 -0.00004 -0.00004 1.87217 A31 1.92489 0.00000 -0.00001 0.00004 0.00002 1.92491 A32 1.95128 0.00000 0.00003 0.00020 0.00023 1.95151 A33 1.95711 0.00000 0.00001 -0.00025 -0.00024 1.95687 A34 1.87473 0.00000 0.00001 0.00002 0.00003 1.87476 A35 1.87606 0.00000 0.00000 -0.00002 -0.00002 1.87603 A36 1.87606 0.00000 -0.00004 0.00002 -0.00002 1.87604 A37 2.10139 0.00000 -0.00003 -0.00012 -0.00015 2.10124 A38 2.13563 0.00000 0.00003 0.00010 0.00013 2.13576 A39 2.04616 0.00000 0.00000 0.00002 0.00002 2.04618 A40 2.12258 0.00001 -0.00001 -0.00001 -0.00002 2.12256 A41 2.09180 -0.00001 0.00001 -0.00005 -0.00004 2.09176 A42 2.06880 0.00000 0.00000 0.00006 0.00005 2.06886 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09390 0.00000 0.00000 0.00005 0.00005 2.09395 A45 2.09558 0.00000 0.00000 -0.00005 -0.00005 2.09553 A46 2.08771 0.00000 0.00000 0.00001 0.00002 2.08773 A47 2.09743 0.00000 0.00000 -0.00002 -0.00002 2.09741 A48 2.09805 0.00000 -0.00001 0.00001 0.00000 2.09805 A49 2.09498 0.00000 0.00000 -0.00001 -0.00001 2.09497 A50 2.09562 0.00000 -0.00001 0.00001 0.00000 2.09562 A51 2.09258 0.00000 0.00002 0.00000 0.00002 2.09260 A52 2.12123 0.00000 0.00000 -0.00001 -0.00001 2.12123 A53 2.09081 0.00000 -0.00001 -0.00001 -0.00002 2.09079 A54 2.07114 0.00000 0.00001 0.00002 0.00002 2.07116 A55 1.95629 0.00000 -0.00021 -0.00037 -0.00058 1.95571 A56 1.91901 0.00001 0.00001 -0.00014 -0.00013 1.91887 A57 1.96722 -0.00001 0.00029 0.00037 0.00066 1.96788 A58 1.86251 0.00000 -0.00009 -0.00024 -0.00033 1.86218 A59 1.87790 -0.00001 -0.00001 0.00022 0.00022 1.87811 A60 1.87612 0.00001 -0.00001 0.00016 0.00015 1.87627 D1 -0.07050 0.00013 0.00061 0.00040 0.00100 -0.06950 D2 3.07431 -0.00004 0.00066 0.00101 0.00166 3.07597 D3 3.10033 0.00010 0.00015 -0.00057 -0.00043 3.09990 D4 -0.03805 -0.00007 0.00019 0.00004 0.00023 -0.03782 D5 1.60407 -0.00001 0.00173 0.01255 0.01427 1.61834 D6 -2.61052 0.00000 0.00149 0.01191 0.01340 -2.59712 D7 -0.51771 0.00001 0.00167 0.01226 0.01393 -0.50378 D8 -1.56638 0.00002 0.00218 0.01351 0.01569 -1.55069 D9 0.50222 0.00002 0.00195 0.01287 0.01482 0.51704 D10 2.59503 0.00004 0.00213 0.01322 0.01535 2.61038 D11 1.57080 -0.00034 0.00000 0.00000 0.00000 1.57080 D12 -0.54623 -0.00018 -0.00018 -0.00056 -0.00074 -0.54697 D13 -2.73815 -0.00020 -0.00041 -0.00050 -0.00091 -2.73906 D14 -1.57402 -0.00016 -0.00005 -0.00061 -0.00066 -1.57468 D15 2.59214 -0.00001 -0.00023 -0.00117 -0.00140 2.59074 D16 0.40022 -0.00002 -0.00046 -0.00111 -0.00157 0.39865 D17 1.20062 -0.00005 0.00149 0.00234 0.00383 1.20445 D18 -2.98952 -0.00006 0.00140 0.00206 0.00346 -2.98606 D19 -0.90294 -0.00005 0.00152 0.00225 0.00377 -0.89917 D20 -0.91798 0.00007 0.00140 0.00209 0.00349 -0.91449 D21 1.17507 0.00006 0.00131 0.00181 0.00311 1.17819 D22 -3.02153 0.00007 0.00142 0.00200 0.00342 -3.01810 D23 -2.88500 0.00000 0.00163 0.00204 0.00367 -2.88133 D24 -0.79195 -0.00002 0.00154 0.00176 0.00329 -0.78865 D25 1.29464 0.00000 0.00165 0.00195 0.00360 1.29824 D26 1.17813 -0.00003 -0.00040 -0.00054 -0.00094 1.17719 D27 -0.93308 -0.00004 -0.00036 -0.00041 -0.00077 -0.93384 D28 -2.99809 -0.00003 -0.00046 -0.00056 -0.00102 -2.99911 D29 -3.08373 0.00004 -0.00064 -0.00098 -0.00162 -3.08534 D30 1.08825 0.00003 -0.00060 -0.00084 -0.00144 1.08681 D31 -0.97676 0.00003 -0.00070 -0.00099 -0.00169 -0.97845 D32 -1.07076 0.00000 -0.00061 -0.00054 -0.00115 -1.07191 D33 3.10122 -0.00001 -0.00057 -0.00040 -0.00097 3.10025 D34 1.03621 -0.00001 -0.00067 -0.00055 -0.00122 1.03498 D35 -3.13030 -0.00001 -0.00045 -0.00029 -0.00074 -3.13103 D36 -1.04527 0.00000 -0.00045 -0.00020 -0.00065 -1.04591 D37 1.04046 -0.00001 -0.00048 -0.00017 -0.00066 1.03980 D38 -1.01195 0.00000 -0.00038 -0.00040 -0.00078 -1.01273 D39 1.07308 0.00001 -0.00038 -0.00031 -0.00069 1.07239 D40 -3.12438 0.00001 -0.00041 -0.00028 -0.00070 -3.12508 D41 1.06530 -0.00001 -0.00028 -0.00036 -0.00065 1.06465 D42 -3.13286 0.00001 -0.00028 -0.00027 -0.00056 -3.13341 D43 -1.04713 0.00000 -0.00032 -0.00025 -0.00057 -1.04770 D44 -3.06571 -0.00001 0.00043 -0.00094 -0.00051 -3.06622 D45 -0.98110 0.00000 0.00045 -0.00075 -0.00030 -0.98140 D46 1.12737 0.00000 0.00043 -0.00076 -0.00033 1.12703 D47 1.09829 0.00000 0.00052 -0.00083 -0.00032 1.09797 D48 -3.10028 0.00000 0.00054 -0.00065 -0.00011 -3.10039 D49 -0.99181 0.00000 0.00051 -0.00066 -0.00015 -0.99196 D50 -0.99971 0.00000 0.00043 -0.00079 -0.00036 -1.00007 D51 1.08490 0.00000 0.00045 -0.00060 -0.00015 1.08475 D52 -3.08982 0.00000 0.00043 -0.00061 -0.00019 -3.09000 D53 1.17460 0.00001 0.00016 0.00240 0.00256 1.17716 D54 -1.96252 0.00001 0.00046 0.00256 0.00302 -1.95950 D55 -3.00125 0.00000 -0.00001 0.00240 0.00239 -2.99886 D56 0.14481 0.00000 0.00030 0.00256 0.00285 0.14767 D57 -0.91124 0.00000 0.00001 0.00234 0.00235 -0.90889 D58 2.23483 0.00000 0.00032 0.00249 0.00281 2.23764 D59 -3.13601 0.00000 0.00034 0.00006 0.00039 -3.13562 D60 0.00897 0.00000 0.00028 0.00011 0.00039 0.00936 D61 0.00133 0.00000 0.00005 -0.00009 -0.00005 0.00129 D62 -3.13687 0.00000 -0.00001 -0.00003 -0.00005 -3.13692 D63 3.13690 0.00000 -0.00030 -0.00021 -0.00051 3.13638 D64 -0.00709 0.00000 -0.00030 -0.00018 -0.00049 -0.00758 D65 -0.00036 0.00000 -0.00001 -0.00006 -0.00006 -0.00042 D66 3.13884 0.00000 -0.00001 -0.00003 -0.00004 3.13880 D67 -0.00110 0.00000 -0.00004 0.00022 0.00017 -0.00093 D68 -3.14108 0.00000 -0.00008 0.00009 0.00001 -3.14107 D69 3.13715 0.00000 0.00002 0.00016 0.00018 3.13732 D70 -0.00283 0.00000 -0.00002 0.00003 0.00001 -0.00282 D71 -0.00014 0.00000 0.00000 -0.00019 -0.00019 -0.00033 D72 -3.14073 0.00000 -0.00009 0.00005 -0.00003 -3.14076 D73 3.13983 0.00000 0.00004 -0.00006 -0.00002 3.13981 D74 -0.00076 0.00000 -0.00004 0.00018 0.00013 -0.00062 D75 0.00110 0.00000 0.00004 0.00004 0.00008 0.00118 D76 -3.14010 0.00000 -0.00003 0.00023 0.00020 -3.13990 D77 -3.14150 0.00000 0.00012 -0.00020 -0.00007 -3.14157 D78 0.00049 0.00000 0.00005 -0.00001 0.00004 0.00053 D79 -0.00084 0.00000 -0.00004 0.00008 0.00005 -0.00080 D80 -3.14007 0.00000 -0.00004 0.00006 0.00002 -3.14005 D81 3.14035 0.00000 0.00004 -0.00011 -0.00007 3.14028 D82 0.00112 0.00000 0.00004 -0.00013 -0.00009 0.00103 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.022732 0.001800 NO RMS Displacement 0.004097 0.001200 NO Predicted change in Energy=-5.848705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056767 0.028291 -0.156453 2 6 0 0.504274 0.841394 0.812277 3 6 0 1.531007 0.615572 1.911467 4 1 0 2.522706 0.907504 1.521713 5 6 0 1.634026 -0.830303 2.447154 6 1 0 2.055676 -1.526314 1.717062 7 1 0 2.276013 -0.871936 3.334645 8 1 0 0.646210 -1.211549 2.730717 9 14 0 1.231748 1.834115 3.372066 10 6 0 -0.397940 1.424385 4.243657 11 1 0 -0.594620 2.113286 5.073588 12 1 0 -1.235193 1.505102 3.540349 13 1 0 -0.407967 0.404932 4.645733 14 6 0 1.176442 3.619638 2.733896 15 1 0 1.083023 4.320262 3.572099 16 1 0 2.087901 3.884496 2.184775 17 1 0 0.326335 3.792339 2.063924 18 6 0 2.680442 1.680294 4.585243 19 6 0 3.971282 2.102127 4.210958 20 6 0 5.056748 1.994217 5.080646 21 6 0 4.876710 1.458223 6.357617 22 6 0 3.608428 1.033944 6.754755 23 6 0 2.527410 1.144835 5.876971 24 1 0 1.548186 0.808580 6.210068 25 1 0 3.459609 0.616976 7.747848 26 1 0 5.719973 1.373244 7.038377 27 1 0 6.041730 2.328693 4.764185 28 1 0 4.137117 2.527198 3.222309 29 6 0 0.487762 -1.368880 -0.526433 30 1 0 -0.118380 -2.134767 -0.022538 31 1 0 0.361628 -1.526079 -1.603965 32 1 0 1.535136 -1.565479 -0.286120 33 1 0 -0.724687 0.438902 -0.797518 34 1 0 0.049079 1.833402 0.810385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341580 0.000000 3 C 2.606641 1.520985 0.000000 4 H 3.109680 2.140499 1.104808 0.000000 5 C 3.162862 2.596870 1.545356 2.160131 0.000000 6 H 3.149998 2.971788 2.213763 2.485910 1.093277 7 H 4.233583 3.526599 2.189326 2.552252 1.096139 8 H 3.196936 2.813385 2.189157 3.077876 1.096147 9 Si 4.134250 2.840287 1.925552 2.439054 2.848932 10 C 4.638621 3.595586 3.132751 4.025708 3.527028 11 H 5.667877 4.580835 4.093952 4.877238 4.530975 12 H 4.185269 3.302822 3.331124 4.307415 3.857669 13 H 4.839300 3.964602 3.358600 4.312879 3.244887 14 C 4.744003 3.444281 3.134728 3.261516 4.482586 15 H 5.777224 4.478179 4.084497 4.233638 5.300700 16 H 4.947440 3.694873 3.327265 3.080777 4.743856 17 H 4.378447 3.210351 3.400930 3.666102 4.819309 18 C 5.665374 4.435621 3.099018 3.163432 3.459697 19 C 6.220812 5.016037 3.667758 3.279869 4.144021 20 C 7.502791 6.346101 4.937125 4.502035 5.160254 21 C 8.228587 7.088685 5.627791 5.406532 5.571720 22 C 7.835205 6.707153 5.286601 5.345981 5.092063 23 C 6.614601 5.462260 4.122882 4.361723 4.057456 24 H 6.585269 5.497907 4.302966 4.789588 4.105220 25 H 8.625767 7.542315 6.146775 6.302933 5.790054 26 H 9.254533 8.139454 6.663836 6.393201 6.529159 27 H 8.082345 6.963695 5.605301 4.991686 5.897095 28 H 5.857458 4.674156 3.487754 2.849870 4.259007 29 C 1.508221 2.584131 3.312064 3.676659 3.232059 30 H 2.174265 3.153117 3.745025 4.314563 3.297261 31 H 2.145763 3.385780 4.279297 4.512477 4.302868 32 H 2.177726 2.839400 3.096190 3.218571 2.832146 33 H 1.090980 2.064894 3.529585 4.017957 4.207411 34 H 2.047746 1.091460 2.211697 2.735343 3.505195 6 7 8 9 10 6 H 0.000000 7 H 1.758788 0.000000 8 H 1.764418 1.770967 0.000000 9 Si 3.835411 2.900793 3.167057 0.000000 10 C 4.594621 3.639975 3.213625 1.892996 0.000000 11 H 5.615784 4.491771 4.252438 2.511719 1.096381 12 H 4.831530 4.245138 3.402261 2.494467 1.096426 13 H 4.286766 3.248552 2.718747 2.520606 1.095924 14 C 5.318630 4.663067 4.860198 1.896948 3.094704 15 H 6.210448 5.332779 5.612456 2.498612 3.321196 16 H 5.431083 4.897064 5.324115 2.519270 4.058392 17 H 5.603481 5.212622 5.058244 2.523023 3.298942 18 C 4.347313 2.870790 3.992508 1.895831 3.107831 19 C 4.801526 3.533682 4.922161 2.877607 4.421596 20 C 5.719639 4.358422 5.937335 4.192315 5.547872 21 C 6.196809 4.618617 6.178933 4.726580 5.682597 22 C 5.860403 4.135803 5.478126 4.210876 4.744370 23 C 4.966127 3.254840 4.357794 2.903171 3.362074 24 H 5.088849 3.409095 4.123150 3.034158 2.834325 25 H 6.552488 4.805634 6.035754 5.058880 5.273704 26 H 7.081731 5.533473 7.140040 5.813640 6.726213 27 H 6.327295 5.144728 6.766087 5.031752 6.523655 28 H 4.798867 3.876911 5.138708 2.990645 4.777666 29 C 2.741607 4.284007 3.264795 5.100096 5.598264 30 H 2.850077 4.312602 3.002889 5.394275 5.562925 31 H 3.728139 5.336913 4.355386 6.067034 6.593699 32 H 2.070080 3.760298 3.164927 5.003160 5.761506 33 H 4.232683 5.272312 4.129382 4.812451 5.146979 34 H 4.016987 4.318562 3.649105 2.821509 3.486327 11 12 13 14 15 11 H 0.000000 12 H 1.769475 0.000000 13 H 1.770981 1.765376 0.000000 14 C 3.298471 3.307206 4.061995 0.000000 15 H 3.152728 3.646952 4.324991 1.096442 0.000000 16 H 4.321845 4.306048 4.938930 1.096559 1.767580 17 H 3.567275 3.138416 4.321974 1.096070 1.768013 18 C 3.339461 4.056439 3.341927 3.074176 3.247714 19 C 4.646689 5.283327 4.716706 3.506521 3.697338 20 C 5.652627 6.496174 5.707721 4.817261 4.845275 21 C 5.658029 6.730123 5.654005 5.612045 5.508397 22 C 4.653700 5.832244 4.579854 5.363551 5.225597 23 C 3.366066 4.443735 3.268003 4.222403 4.181152 24 H 2.754172 3.919151 2.537048 4.485980 4.416692 25 H 5.082065 6.366552 4.962482 6.274436 6.066249 26 H 6.654484 7.786394 6.649363 6.649701 6.496254 27 H 6.647050 7.424937 6.731528 5.427673 5.475052 28 H 5.097832 5.477914 5.214204 3.193363 3.558781 29 C 6.682609 5.269447 5.540761 5.999112 7.036948 30 H 6.651560 5.214411 5.322281 6.510581 7.485465 31 H 7.664797 6.180766 6.586335 6.779334 7.841668 32 H 6.840734 5.634276 5.655205 6.011206 7.052107 33 H 6.106584 4.496053 5.452563 5.118814 6.117706 34 H 4.320599 3.034771 4.118168 2.856831 3.857535 16 17 18 19 20 16 H 0.000000 17 H 1.768109 0.000000 18 C 3.312380 4.044701 0.000000 19 C 3.290804 4.555460 1.408652 0.000000 20 C 4.557772 5.891575 2.447611 1.395076 0.000000 21 C 5.574663 6.677559 2.830939 2.417137 1.396552 22 C 5.596640 6.354902 2.446571 2.782729 2.412964 23 C 4.618574 5.137445 1.406661 2.403492 2.784445 24 H 5.094658 5.252261 2.163781 3.397220 3.871865 25 H 6.595912 7.225464 3.426341 3.870022 3.400237 26 H 6.561692 7.725836 3.918022 3.403452 2.158283 27 H 4.970578 6.488405 3.427928 2.155028 1.087295 28 H 2.667963 4.179054 2.167195 1.088859 2.140842 29 C 6.124463 5.777040 6.343070 6.828300 7.976552 30 H 6.780223 6.299339 6.604524 7.252523 8.359004 31 H 6.827071 6.460668 7.346021 7.746407 8.894980 32 H 6.009418 5.974121 5.964641 6.293636 7.339984 33 H 5.355076 4.531891 6.489228 7.064225 8.390281 34 H 3.201988 2.342149 4.604027 5.198056 6.583141 21 22 23 24 25 21 C 0.000000 22 C 1.395088 0.000000 23 C 2.418355 1.396926 0.000000 24 H 3.394537 2.142912 1.087613 0.000000 25 H 2.156065 1.087310 2.155878 2.460695 0.000000 26 H 1.087083 2.157357 3.404922 4.290542 2.486873 27 H 2.157316 3.399956 3.871725 4.959159 4.301112 28 H 3.394091 3.871368 3.398428 4.310790 4.958676 29 C 8.639763 8.278153 7.175131 7.158651 9.013280 30 H 8.863795 8.358321 7.249841 7.091270 8.986267 31 H 9.626983 9.325430 8.233395 8.241218 10.081993 32 H 8.027959 7.786493 6.805446 6.916415 8.544668 33 H 9.143884 8.727359 7.458102 7.376238 9.516477 34 H 7.363325 6.974499 5.682125 5.696855 7.825586 26 27 28 29 30 26 H 0.000000 27 H 2.487641 0.000000 28 H 4.289454 2.458523 0.000000 29 C 9.598001 8.515235 6.523057 0.000000 30 H 9.810659 8.987888 7.097337 1.099045 0.000000 31 H 10.573931 9.363555 7.346856 1.096220 1.761199 32 H 8.932929 7.808940 5.985765 1.092426 1.768524 33 H 10.188616 8.960371 6.645083 2.193535 2.755354 34 H 8.435560 7.196507 4.796956 3.497733 4.058099 31 32 33 34 31 H 0.000000 32 H 1.765047 0.000000 33 H 2.385705 3.063637 0.000000 34 H 4.148842 3.868215 2.264663 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0744621 0.3170750 0.2978929 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9589099069 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000224 -0.000323 0.000366 Rot= 1.000000 0.000023 -0.000036 -0.000009 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) = -796.931528799 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 0.000372773 0.000145939 -0.000304162 2 6 -0.000532387 -0.000318639 0.000448696 3 6 0.000069568 0.000625996 0.000005771 4 1 0.000079168 -0.000426580 -0.000160430 5 6 0.000008314 -0.000024921 0.000010606 6 1 0.000020327 0.000004212 0.000009070 7 1 0.000005214 -0.000005854 -0.000001451 8 1 0.000000018 0.000009034 -0.000005226 9 14 -0.000014042 -0.000030186 -0.000000563 10 6 0.000009490 0.000032470 0.000011070 11 1 -0.000009989 -0.000011534 -0.000001969 12 1 -0.000008552 -0.000014169 0.000004934 13 1 0.000010692 -0.000016060 -0.000010222 14 6 0.000011131 0.000003853 -0.000011161 15 1 -0.000006981 -0.000003832 0.000003858 16 1 -0.000004768 -0.000000388 0.000003812 17 1 -0.000003693 0.000004276 0.000004273 18 6 0.000020738 0.000024423 -0.000039413 19 6 -0.000013777 -0.000000214 0.000026164 20 6 -0.000000795 -0.000001982 -0.000001319 21 6 0.000005683 0.000009935 0.000002918 22 6 -0.000001198 0.000006377 -0.000002654 23 6 -0.000012339 -0.000009702 0.000009641 24 1 0.000007593 0.000003937 0.000005288 25 1 -0.000002720 0.000002299 0.000000352 26 1 -0.000002487 0.000007951 0.000000077 27 1 -0.000004396 0.000008741 -0.000001743 28 1 -0.000002239 0.000006142 -0.000002667 29 6 0.000007240 -0.000006592 -0.000019095 30 1 -0.000001531 -0.000002360 0.000005691 31 1 0.000010938 -0.000001100 0.000004410 32 1 -0.000005400 0.000001531 0.000014566 33 1 -0.000008800 -0.000005660 0.000005453 34 1 -0.000002794 -0.000017341 -0.000014577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625996 RMS 0.000119679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361642 RMS 0.000044265 Search for a local minimum. Step number 6 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 6 DE= -9.71D-07 DEPred=-5.85D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.83D-02 DXMaxT set to 7.36D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00022 0.00088 0.00101 0.00138 0.00212 Eigenvalues --- 0.00308 0.00924 0.01433 0.01922 0.02014 Eigenvalues --- 0.02082 0.02132 0.02146 0.02174 0.02218 Eigenvalues --- 0.02306 0.02483 0.02686 0.03091 0.03116 Eigenvalues --- 0.03213 0.03687 0.04584 0.04943 0.05004 Eigenvalues --- 0.05262 0.05353 0.05440 0.05646 0.05740 Eigenvalues --- 0.06831 0.07122 0.08719 0.09720 0.12904 Eigenvalues --- 0.13216 0.13847 0.14128 0.14931 0.15175 Eigenvalues --- 0.15580 0.15857 0.15918 0.15976 0.16001 Eigenvalues --- 0.16003 0.16022 0.16028 0.16069 0.16221 Eigenvalues --- 0.16270 0.16631 0.16903 0.17626 0.18131 Eigenvalues --- 0.18698 0.19367 0.19764 0.20073 0.20305 Eigenvalues --- 0.21169 0.22007 0.22068 0.23693 0.28492 Eigenvalues --- 0.30533 0.32257 0.33674 0.33739 0.33828 Eigenvalues --- 0.33985 0.34054 0.34088 0.34091 0.34120 Eigenvalues --- 0.34154 0.34242 0.34389 0.34533 0.34602 Eigenvalues --- 0.34768 0.34938 0.35062 0.35127 0.35129 Eigenvalues --- 0.35148 0.35156 0.41364 0.41402 0.42321 Eigenvalues --- 0.44573 0.45564 0.46221 0.46344 0.60952 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.86057773D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89376 -0.43514 -0.17437 -0.19977 -0.08449 Iteration 1 RMS(Cart)= 0.00758807 RMS(Int)= 0.00009247 Iteration 2 RMS(Cart)= 0.00009579 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 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 2.53522 0.00000 0.00001 0.00005 0.00005 2.53527 R2 2.85012 -0.00001 -0.00040 -0.00023 -0.00063 2.84949 R3 2.06165 0.00000 0.00008 0.00006 0.00014 2.06180 R4 2.87425 -0.00001 0.00007 0.00005 0.00012 2.87437 R5 2.06256 -0.00001 0.00006 -0.00003 0.00003 2.06259 R6 2.08778 0.00001 -0.00009 0.00002 -0.00007 2.08772 R7 2.92030 0.00002 0.00023 0.00011 0.00034 2.92064 R8 3.63877 0.00000 -0.00018 0.00011 -0.00007 3.63870 R9 2.06599 0.00000 0.00004 -0.00001 0.00003 2.06602 R10 2.07140 0.00000 -0.00003 0.00003 0.00000 2.07141 R11 2.07142 0.00000 -0.00006 -0.00004 -0.00010 2.07132 R12 3.57724 0.00000 0.00010 -0.00002 0.00008 3.57733 R13 3.58471 0.00001 -0.00003 0.00002 -0.00001 3.58470 R14 3.58260 0.00000 -0.00003 0.00006 0.00003 3.58264 R15 2.07186 0.00000 0.00001 -0.00002 -0.00001 2.07185 R16 2.07194 0.00000 -0.00003 0.00001 -0.00002 2.07193 R17 2.07100 0.00001 0.00001 0.00003 0.00004 2.07104 R18 2.07198 0.00000 -0.00001 0.00002 0.00001 2.07198 R19 2.07220 0.00000 0.00000 -0.00002 -0.00002 2.07218 R20 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 R21 2.66197 -0.00002 0.00005 -0.00004 0.00001 2.66198 R22 2.65820 0.00002 -0.00005 0.00004 -0.00001 2.65819 R23 2.63631 0.00000 -0.00001 -0.00001 -0.00002 2.63629 R24 2.05764 0.00000 -0.00002 0.00001 -0.00001 2.05763 R25 2.63910 0.00000 0.00002 0.00000 0.00002 2.63912 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63633 0.00000 -0.00003 0.00000 -0.00002 2.63631 R28 2.05429 0.00000 0.00000 -0.00001 0.00000 2.05429 R29 2.63981 0.00000 0.00002 0.00000 0.00003 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05529 -0.00001 0.00002 -0.00002 0.00000 2.05529 R32 2.07689 0.00001 0.00014 0.00007 0.00021 2.07710 R33 2.07156 -0.00001 0.00018 0.00008 0.00027 2.07182 R34 2.06439 -0.00001 -0.00032 -0.00024 -0.00056 2.06383 A1 2.26955 -0.00001 0.00101 0.00046 0.00147 2.27102 A2 2.02097 0.00000 -0.00020 -0.00013 -0.00033 2.02063 A3 1.99238 0.00001 -0.00076 -0.00033 -0.00109 1.99128 A4 2.28766 -0.00003 0.00092 0.00037 0.00129 2.28895 A5 1.99378 0.00000 -0.00043 -0.00025 -0.00068 1.99311 A6 2.00173 0.00003 -0.00048 -0.00013 -0.00061 2.00113 A7 1.88783 -0.00001 -0.00030 0.00003 -0.00027 1.88756 A8 2.02020 -0.00004 0.00030 0.00031 0.00061 2.02080 A9 1.92763 0.00007 -0.00053 0.00018 -0.00035 1.92728 A10 1.88565 -0.00011 0.00000 -0.00018 -0.00018 1.88547 A11 1.81304 0.00012 -0.00009 0.00013 0.00004 1.81308 A12 1.91719 -0.00003 0.00056 -0.00048 0.00009 1.91728 A13 1.97128 0.00000 -0.00055 0.00025 -0.00030 1.97098 A14 1.93397 0.00001 0.00013 0.00013 0.00025 1.93422 A15 1.93373 -0.00002 0.00034 -0.00022 0.00012 1.93385 A16 1.86568 -0.00001 -0.00016 -0.00038 -0.00054 1.86513 A17 1.87433 0.00001 0.00013 0.00011 0.00024 1.87456 A18 1.88088 0.00000 0.00012 0.00011 0.00023 1.88111 A19 1.92418 -0.00001 -0.00021 0.00001 -0.00021 1.92398 A20 1.92304 0.00001 0.00001 0.00035 0.00036 1.92340 A21 1.89156 0.00000 -0.00001 -0.00014 -0.00015 1.89142 A22 1.91084 0.00001 -0.00014 0.00022 0.00008 1.91092 A23 1.92374 0.00000 0.00005 -0.00011 -0.00006 1.92368 A24 1.89013 -0.00002 0.00032 -0.00035 -0.00003 1.89010 A25 1.94654 0.00002 -0.00007 0.00021 0.00015 1.94669 A26 1.92423 0.00002 0.00009 0.00015 0.00023 1.92447 A27 1.95858 -0.00003 -0.00005 -0.00031 -0.00036 1.95823 A28 1.87792 -0.00001 0.00004 0.00001 0.00004 1.87796 A29 1.88088 0.00001 -0.00002 0.00002 0.00000 1.88088 A30 1.87217 0.00000 0.00002 -0.00008 -0.00006 1.87211 A31 1.92491 -0.00001 0.00013 -0.00026 -0.00012 1.92479 A32 1.95151 0.00000 0.00021 -0.00003 0.00018 1.95169 A33 1.95687 0.00001 -0.00033 0.00027 -0.00006 1.95681 A34 1.87476 0.00000 0.00005 -0.00002 0.00002 1.87478 A35 1.87603 0.00000 0.00002 -0.00006 -0.00004 1.87599 A36 1.87604 0.00000 -0.00008 0.00010 0.00002 1.87606 A37 2.10124 0.00002 -0.00025 0.00009 -0.00016 2.10107 A38 2.13576 -0.00001 0.00020 -0.00005 0.00016 2.13592 A39 2.04618 -0.00001 0.00004 -0.00004 0.00000 2.04618 A40 2.12256 0.00001 -0.00004 0.00004 0.00000 2.12256 A41 2.09176 0.00000 -0.00001 -0.00003 -0.00004 2.09172 A42 2.06886 0.00000 0.00005 -0.00001 0.00005 2.06890 A43 2.09370 0.00000 -0.00001 0.00001 0.00000 2.09370 A44 2.09395 0.00000 0.00006 -0.00001 0.00005 2.09400 A45 2.09553 0.00000 -0.00005 0.00000 -0.00005 2.09548 A46 2.08773 -0.00001 0.00004 -0.00003 0.00001 2.08773 A47 2.09741 0.00000 -0.00002 0.00001 -0.00002 2.09739 A48 2.09805 0.00000 -0.00001 0.00002 0.00001 2.09806 A49 2.09497 0.00000 -0.00002 0.00001 -0.00001 2.09496 A50 2.09562 0.00000 -0.00002 0.00002 0.00000 2.09562 A51 2.09260 0.00000 0.00004 -0.00003 0.00001 2.09261 A52 2.12123 0.00000 -0.00001 0.00001 0.00000 2.12123 A53 2.09079 0.00001 -0.00004 0.00004 0.00000 2.09079 A54 2.07116 -0.00001 0.00006 -0.00005 0.00000 2.07116 A55 1.95571 -0.00001 -0.00079 -0.00036 -0.00115 1.95456 A56 1.91887 0.00001 -0.00020 -0.00016 -0.00037 1.91850 A57 1.96788 -0.00001 0.00106 0.00028 0.00133 1.96921 A58 1.86218 0.00001 -0.00048 -0.00013 -0.00061 1.86157 A59 1.87811 0.00000 0.00024 0.00025 0.00048 1.87860 A60 1.87627 0.00001 0.00014 0.00013 0.00027 1.87653 D1 -0.06950 0.00011 0.00253 0.00005 0.00259 -0.06691 D2 3.07597 -0.00008 0.00203 -0.00027 0.00176 3.07773 D3 3.09990 0.00010 0.00056 -0.00020 0.00036 3.10026 D4 -0.03782 -0.00009 0.00006 -0.00052 -0.00046 -0.03828 D5 1.61834 0.00000 0.01591 0.01100 0.02691 1.64525 D6 -2.59712 0.00000 0.01468 0.01050 0.02518 -2.57194 D7 -0.50378 0.00001 0.01541 0.01074 0.02615 -0.47763 D8 -1.55069 0.00000 0.01787 0.01124 0.02911 -1.52158 D9 0.51704 0.00001 0.01663 0.01075 0.02738 0.54442 D10 2.61038 0.00002 0.01737 0.01098 0.02835 2.63873 D11 1.57080 -0.00036 0.00000 0.00000 0.00000 1.57080 D12 -0.54697 -0.00019 0.00002 0.00001 0.00003 -0.54694 D13 -2.73906 -0.00018 -0.00054 0.00026 -0.00028 -2.73934 D14 -1.57468 -0.00017 0.00050 0.00032 0.00083 -1.57386 D15 2.59074 0.00000 0.00052 0.00033 0.00085 2.59159 D16 0.39865 0.00001 -0.00004 0.00058 0.00055 0.39920 D17 1.20445 -0.00005 0.00543 0.00360 0.00903 1.21348 D18 -2.98606 -0.00005 0.00494 0.00337 0.00831 -2.97775 D19 -0.89917 -0.00005 0.00539 0.00345 0.00885 -0.89032 D20 -0.91449 0.00007 0.00561 0.00350 0.00911 -0.90538 D21 1.17819 0.00006 0.00512 0.00327 0.00839 1.18658 D22 -3.01810 0.00007 0.00558 0.00335 0.00892 -3.00918 D23 -2.88133 0.00000 0.00543 0.00368 0.00911 -2.87222 D24 -0.78865 -0.00001 0.00494 0.00345 0.00839 -0.78026 D25 1.29824 -0.00001 0.00539 0.00353 0.00892 1.30717 D26 1.17719 -0.00003 -0.00166 0.00124 -0.00042 1.17676 D27 -0.93384 -0.00004 -0.00136 0.00073 -0.00063 -0.93447 D28 -2.99911 -0.00003 -0.00174 0.00103 -0.00071 -2.99982 D29 -3.08534 0.00006 -0.00230 0.00142 -0.00087 -3.08622 D30 1.08681 0.00005 -0.00199 0.00091 -0.00108 1.08574 D31 -0.97845 0.00006 -0.00237 0.00121 -0.00116 -0.97962 D32 -1.07191 -0.00001 -0.00209 0.00107 -0.00102 -1.07293 D33 3.10025 -0.00003 -0.00178 0.00056 -0.00122 3.09903 D34 1.03498 -0.00002 -0.00216 0.00086 -0.00131 1.03367 D35 -3.13103 -0.00001 -0.00077 -0.00056 -0.00132 -3.13235 D36 -1.04591 0.00000 -0.00071 -0.00031 -0.00102 -1.04693 D37 1.03980 -0.00001 -0.00066 -0.00052 -0.00118 1.03863 D38 -1.01273 0.00000 -0.00098 0.00003 -0.00095 -1.01368 D39 1.07239 0.00001 -0.00092 0.00028 -0.00065 1.07174 D40 -3.12508 0.00000 -0.00087 0.00007 -0.00080 -3.12588 D41 1.06465 -0.00001 -0.00065 -0.00032 -0.00097 1.06368 D42 -3.13341 0.00000 -0.00059 -0.00008 -0.00067 -3.13408 D43 -1.04770 -0.00001 -0.00054 -0.00028 -0.00082 -1.04852 D44 -3.06622 0.00000 0.00012 0.00042 0.00054 -3.06568 D45 -0.98140 0.00000 0.00040 0.00021 0.00060 -0.98079 D46 1.12703 0.00000 0.00022 0.00050 0.00072 1.12775 D47 1.09797 0.00000 0.00047 0.00004 0.00051 1.09848 D48 -3.10039 -0.00001 0.00075 -0.00017 0.00057 -3.09982 D49 -0.99196 0.00000 0.00056 0.00012 0.00069 -0.99127 D50 -1.00007 0.00000 0.00030 0.00025 0.00055 -0.99952 D51 1.08475 0.00000 0.00058 0.00003 0.00062 1.08537 D52 -3.09000 0.00000 0.00040 0.00033 0.00073 -3.08927 D53 1.17716 0.00000 0.00173 -0.00041 0.00133 1.17849 D54 -1.95950 0.00000 0.00239 -0.00079 0.00160 -1.95789 D55 -2.99886 0.00000 0.00150 -0.00055 0.00095 -2.99791 D56 0.14767 -0.00001 0.00216 -0.00093 0.00123 0.14889 D57 -0.90889 0.00000 0.00155 -0.00056 0.00099 -0.90790 D58 2.23764 0.00000 0.00221 -0.00094 0.00127 2.23891 D59 -3.13562 0.00000 0.00066 -0.00030 0.00036 -3.13526 D60 0.00936 0.00000 0.00063 -0.00037 0.00025 0.00961 D61 0.00129 0.00000 0.00003 0.00006 0.00010 0.00138 D62 -3.13692 0.00000 0.00000 -0.00001 -0.00001 -3.13693 D63 3.13638 0.00000 -0.00071 0.00040 -0.00031 3.13607 D64 -0.00758 0.00000 -0.00068 0.00025 -0.00043 -0.00801 D65 -0.00042 0.00000 -0.00007 0.00003 -0.00004 -0.00046 D66 3.13880 0.00000 -0.00004 -0.00012 -0.00016 3.13864 D67 -0.00093 0.00000 0.00008 -0.00014 -0.00006 -0.00099 D68 -3.14107 0.00000 -0.00009 0.00002 -0.00006 -3.14113 D69 3.13732 0.00000 0.00011 -0.00006 0.00004 3.13737 D70 -0.00282 0.00000 -0.00006 0.00010 0.00004 -0.00278 D71 -0.00033 0.00000 -0.00015 0.00012 -0.00003 -0.00036 D72 -3.14076 0.00000 -0.00011 0.00014 0.00003 -3.14073 D73 3.13981 0.00000 0.00001 -0.00004 -0.00003 3.13978 D74 -0.00062 0.00000 0.00006 -0.00002 0.00004 -0.00059 D75 0.00118 0.00000 0.00012 -0.00004 0.00008 0.00126 D76 -3.13990 0.00000 0.00013 -0.00005 0.00008 -3.13982 D77 -3.14157 0.00000 0.00008 -0.00006 0.00002 -3.14155 D78 0.00053 0.00000 0.00009 -0.00007 0.00001 0.00054 D79 -0.00080 0.00000 -0.00001 -0.00004 -0.00005 -0.00085 D80 -3.14005 0.00000 -0.00003 0.00010 0.00007 -3.13998 D81 3.14028 0.00000 -0.00002 -0.00002 -0.00004 3.14024 D82 0.00103 0.00000 -0.00004 0.00012 0.00008 0.00111 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.047130 0.001800 NO RMS Displacement 0.007588 0.001200 NO Predicted change in Energy=-7.937095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056229 0.027768 -0.155974 2 6 0 0.504611 0.840093 0.813044 3 6 0 1.531998 0.615152 1.911892 4 1 0 2.523173 0.907797 1.521438 5 6 0 1.636977 -0.830479 2.448378 6 1 0 2.067406 -1.524387 1.721392 7 1 0 2.272642 -0.869821 3.340515 8 1 0 0.648714 -1.216005 2.724296 9 14 0 1.232257 1.834274 3.371862 10 6 0 -0.397432 1.424107 4.243341 11 1 0 -0.594062 2.112326 5.073842 12 1 0 -1.234872 1.505108 3.540302 13 1 0 -0.407142 0.404325 4.644647 14 6 0 1.176623 3.619723 2.733525 15 1 0 1.083463 4.320328 3.571777 16 1 0 2.087762 3.884734 2.183965 17 1 0 0.326150 3.792289 2.063991 18 6 0 2.680820 1.680962 4.585290 19 6 0 3.971296 2.104258 4.211373 20 6 0 5.056864 1.996454 5.080930 21 6 0 4.877295 1.459159 6.357431 22 6 0 3.609378 1.033521 6.754237 23 6 0 2.528249 1.144260 5.876547 24 1 0 1.549287 0.806993 6.209400 25 1 0 3.460917 0.615603 7.746986 26 1 0 5.720648 1.374292 7.038094 27 1 0 6.041584 2.332003 4.764791 28 1 0 4.136717 2.530308 3.223084 29 6 0 0.483192 -1.369980 -0.527085 30 1 0 -0.143320 -2.133428 -0.044617 31 1 0 0.380916 -1.517059 -1.608711 32 1 0 1.522111 -1.579672 -0.263603 33 1 0 -0.725525 0.439407 -0.796142 34 1 0 0.049659 1.832231 0.811224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341609 0.000000 3 C 2.607486 1.521049 0.000000 4 H 3.110302 2.140327 1.104773 0.000000 5 C 3.165123 2.597572 1.545538 2.160131 0.000000 6 H 3.158880 2.976272 2.213726 2.482584 1.093292 7 H 4.235987 3.526733 2.189672 2.555725 1.096141 8 H 3.192798 2.810905 2.189367 3.077499 1.096095 9 Si 4.134263 2.839968 1.925517 2.439035 2.849128 10 C 4.637838 3.594675 3.132533 4.025577 3.527587 11 H 5.667384 4.580400 4.093848 4.877255 4.531081 12 H 4.184726 3.302421 3.331564 4.307609 3.859376 13 H 4.837610 3.962621 3.357479 4.312153 3.244496 14 C 4.744116 3.444734 3.135095 3.261425 4.483027 15 H 5.777318 4.478584 4.084694 4.233441 5.300869 16 H 4.947589 3.695353 3.327621 3.080694 4.744086 17 H 4.378667 3.211258 3.401676 3.666274 4.820374 18 C 5.665784 4.435402 3.098838 3.163830 3.458805 19 C 6.222000 5.016439 3.668136 3.280904 4.143655 20 C 7.503815 6.346261 4.937152 4.502748 5.159215 21 C 8.228973 7.088289 5.627270 5.406728 5.569811 22 C 7.835012 6.706323 5.285720 5.345823 5.089722 23 C 6.614284 5.461382 4.122010 4.361527 4.055404 24 H 6.584406 5.496645 4.301823 4.789113 4.102961 25 H 8.625209 7.541200 6.145653 6.302553 5.787327 26 H 9.254911 8.139021 6.663259 6.393352 6.527087 27 H 8.083805 6.964207 5.605620 4.992686 5.896408 28 H 5.859276 4.675181 3.488783 2.851607 4.259549 29 C 1.507886 2.584730 3.315020 3.680522 3.236613 30 H 2.173243 3.161838 3.766870 4.337253 3.328988 31 H 2.145310 3.381769 4.273869 4.501891 4.302215 32 H 2.178131 2.837206 3.090328 3.221180 2.815906 33 H 1.091055 2.064766 3.529978 4.018035 4.209624 34 H 2.047340 1.091477 2.211352 2.734457 3.505691 6 7 8 9 10 6 H 0.000000 7 H 1.758448 0.000000 8 H 1.764541 1.771077 0.000000 9 Si 3.834336 2.897501 3.172392 0.000000 10 C 4.596659 3.634074 3.220576 1.893040 0.000000 11 H 5.616762 4.485043 4.259419 2.511870 1.096376 12 H 4.836457 4.240620 3.408551 2.494684 1.096417 13 H 4.288209 3.241211 2.725445 2.520390 1.095946 14 C 5.317873 4.661083 4.864467 1.896944 3.094822 15 H 6.209087 5.329659 5.617670 2.498513 3.321467 16 H 5.428902 4.896690 5.327322 2.519399 4.058559 17 H 5.605032 5.210912 5.061922 2.522970 3.298700 18 C 4.341941 2.867502 3.998146 1.895850 3.107819 19 C 4.794984 3.533973 4.926977 2.877500 4.421472 20 C 5.711363 4.358493 5.941835 4.192235 5.547836 21 C 6.187881 4.616291 6.183613 4.726588 5.682724 22 C 5.852358 4.130746 5.483277 4.210982 4.744648 23 C 4.959775 3.248586 4.363507 2.903302 3.362334 24 H 5.083895 3.400800 4.129104 3.034376 2.834773 25 H 6.544403 4.799527 6.040753 5.059031 5.274094 26 H 7.072187 5.531444 7.144439 5.813647 6.726369 27 H 6.318869 5.146374 6.770158 5.031661 6.523582 28 H 4.793503 3.879361 5.142939 2.990399 4.777354 29 C 2.754856 4.290760 3.259231 5.101974 5.598160 30 H 2.894310 4.346573 3.022558 5.413613 5.577384 31 H 3.732813 5.337826 4.351700 6.063194 6.595665 32 H 2.059274 3.749247 3.134105 4.995563 5.746293 33 H 4.242043 5.273994 4.125821 4.811530 5.145256 34 H 4.020770 4.317412 3.648349 2.820533 3.485094 11 12 13 14 15 11 H 0.000000 12 H 1.769491 0.000000 13 H 1.770993 1.765344 0.000000 14 C 3.299190 3.307234 4.061956 0.000000 15 H 3.153658 3.647071 4.325278 1.096445 0.000000 16 H 4.322615 4.306062 4.938901 1.096550 1.767592 17 H 3.567670 3.138070 4.321551 1.096065 1.767983 18 C 3.339103 4.056547 3.341980 3.074156 3.247308 19 C 4.646118 5.283324 4.716802 3.505833 3.695894 20 C 5.652118 6.496222 5.707940 4.816802 4.844156 21 C 5.657735 6.730298 5.654341 5.612103 5.508114 22 C 4.653649 5.832541 4.580250 5.364034 5.226031 23 C 3.366053 4.444022 3.268272 4.222961 4.181720 24 H 2.754511 3.919565 2.537362 4.486874 4.417870 25 H 5.082197 6.366934 4.962966 6.275151 6.067095 26 H 6.654212 7.786586 6.649754 6.649770 6.495997 27 H 6.646470 7.424954 6.731749 5.426980 5.473544 28 H 5.097085 5.477740 5.214144 3.191966 3.556419 29 C 6.682614 5.268920 5.539645 6.000797 7.038509 30 H 6.665450 5.223225 5.338444 6.523731 7.498951 31 H 7.666781 6.185192 6.589175 6.773086 7.836205 32 H 6.826226 5.620189 5.634641 6.011310 7.050712 33 H 6.105133 4.494430 5.450209 5.117726 6.116591 34 H 4.320040 3.033957 4.116152 2.856644 3.857464 16 17 18 19 20 16 H 0.000000 17 H 1.768111 0.000000 18 C 3.312806 4.044641 0.000000 19 C 3.290619 4.554974 1.408660 0.000000 20 C 4.557803 5.891230 2.447607 1.395065 0.000000 21 C 5.575188 6.677577 2.830933 2.417137 1.396563 22 C 5.597509 6.355218 2.446575 2.782736 2.412968 23 C 4.619458 5.137790 1.406653 2.403495 2.784445 24 H 5.095741 5.252854 2.163775 3.397225 3.871868 25 H 6.596967 7.225962 3.426348 3.870031 3.400242 26 H 6.562221 7.725867 3.918016 3.403444 2.158283 27 H 4.970346 6.487907 3.427945 2.155048 1.087295 28 H 2.666918 4.178099 2.167171 1.088852 2.140855 29 C 6.126701 5.778180 6.346196 6.833022 7.981302 30 H 6.794305 6.307198 6.630337 7.280213 8.388627 31 H 6.817410 6.456075 7.340473 7.738097 8.885975 32 H 6.014173 5.975448 5.957021 6.292476 7.338064 33 H 5.354054 4.530805 6.488794 7.064493 8.390493 34 H 3.201726 2.342584 4.603201 5.197523 6.582511 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418352 1.396940 0.000000 24 H 3.394535 2.142927 1.087615 0.000000 25 H 2.156055 1.087311 2.155896 2.460718 0.000000 26 H 1.087083 2.157351 3.404925 4.290550 2.486869 27 H 2.157296 3.399938 3.871726 4.959162 4.301087 28 H 3.394105 3.871369 3.398407 4.310765 4.958678 29 C 8.643421 8.280550 7.177059 7.159330 9.014968 30 H 8.893788 8.386699 7.276036 7.115035 9.014254 31 H 9.619496 9.320263 8.229383 8.239488 10.077882 32 H 8.020588 7.774029 6.792169 6.899034 8.529228 33 H 9.143581 8.726544 7.457120 7.374788 9.515375 34 H 7.362449 6.973445 5.681040 5.695638 7.824427 26 27 28 29 30 26 H 0.000000 27 H 2.487592 0.000000 28 H 4.289465 2.458598 0.000000 29 C 9.601766 8.520819 6.528726 0.000000 30 H 9.841494 9.017955 7.123694 1.099157 0.000000 31 H 10.565977 9.353073 7.337129 1.096360 1.761001 32 H 8.925715 7.810991 5.990416 1.092129 1.768689 33 H 10.188346 8.961008 6.645858 2.192549 2.742852 34 H 8.434674 7.196084 4.796709 3.497596 4.061546 31 32 33 34 31 H 0.000000 32 H 1.765095 0.000000 33 H 2.390030 3.067922 0.000000 34 H 4.145305 3.868391 2.263734 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0747234 0.3169741 0.2978291 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9155971231 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000330 -0.000692 0.000727 Rot= 1.000000 0.000037 -0.000071 -0.000052 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) = -796.931529985 A.U. after 9 cycles NFock= 9 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 0.000281282 0.000112079 -0.000215264 2 6 -0.000480838 -0.000287703 0.000361069 3 6 0.000052911 0.000564071 0.000008603 4 1 0.000081108 -0.000405175 -0.000133666 5 6 0.000041365 0.000031191 -0.000019882 6 1 0.000016187 -0.000013776 0.000017287 7 1 0.000005124 -0.000007448 0.000000962 8 1 -0.000005844 0.000014571 -0.000004113 9 14 -0.000048610 -0.000046222 0.000043192 10 6 0.000026587 0.000013497 0.000020645 11 1 -0.000008985 -0.000008063 -0.000001726 12 1 -0.000002669 -0.000008939 -0.000003653 13 1 0.000003476 -0.000009389 -0.000007634 14 6 0.000000401 -0.000001139 -0.000012551 15 1 -0.000005245 -0.000004184 0.000002597 16 1 -0.000001090 -0.000002061 0.000002707 17 1 -0.000003099 0.000005451 -0.000001794 18 6 0.000028581 0.000033915 -0.000053671 19 6 -0.000018856 -0.000012218 0.000027602 20 6 0.000004957 -0.000002850 0.000010553 21 6 0.000011194 0.000018021 -0.000003238 22 6 -0.000011326 0.000003691 -0.000005205 23 6 -0.000015395 -0.000003157 0.000018445 24 1 0.000008707 -0.000000348 0.000004048 25 1 -0.000003651 0.000001993 -0.000001179 26 1 -0.000002719 0.000006594 0.000000328 27 1 -0.000006171 0.000010844 -0.000005822 28 1 0.000002660 0.000009353 -0.000003851 29 6 0.000018118 -0.000014187 -0.000028456 30 1 0.000001890 0.000008730 -0.000001941 31 1 0.000009758 -0.000000484 0.000001331 32 1 -0.000002737 0.000005735 0.000009764 33 1 0.000001200 -0.000007236 -0.000005127 34 1 0.000021727 -0.000005158 -0.000020361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564071 RMS 0.000104560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324209 RMS 0.000040236 Search for a local minimum. Step number 7 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 6 7 DE= -1.19D-06 DEPred=-7.94D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 1.2374D+00 2.1616D-01 Trust test= 1.49D+00 RLast= 7.21D-02 DXMaxT set to 7.36D-01 ITU= 1 0 1 0 1 1 0 Eigenvalues --- 0.00005 0.00088 0.00101 0.00136 0.00207 Eigenvalues --- 0.00326 0.00929 0.01443 0.01983 0.02079 Eigenvalues --- 0.02118 0.02139 0.02148 0.02209 0.02266 Eigenvalues --- 0.02308 0.02485 0.02728 0.03102 0.03151 Eigenvalues --- 0.03231 0.03693 0.04557 0.04959 0.05075 Eigenvalues --- 0.05271 0.05397 0.05449 0.05654 0.05848 Eigenvalues --- 0.06843 0.07111 0.08735 0.09806 0.12908 Eigenvalues --- 0.13364 0.13942 0.14138 0.14969 0.15229 Eigenvalues --- 0.15609 0.15873 0.15931 0.15981 0.16002 Eigenvalues --- 0.16003 0.16024 0.16032 0.16079 0.16240 Eigenvalues --- 0.16275 0.16709 0.16919 0.17682 0.18364 Eigenvalues --- 0.18999 0.19389 0.19767 0.20068 0.20302 Eigenvalues --- 0.21548 0.22018 0.22069 0.23694 0.29063 Eigenvalues --- 0.30649 0.32277 0.33705 0.33803 0.33853 Eigenvalues --- 0.34025 0.34069 0.34090 0.34098 0.34136 Eigenvalues --- 0.34175 0.34243 0.34389 0.34536 0.34614 Eigenvalues --- 0.34791 0.34930 0.35091 0.35128 0.35137 Eigenvalues --- 0.35150 0.35159 0.41365 0.41400 0.43412 Eigenvalues --- 0.44724 0.45570 0.46313 0.46385 0.61021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 5.20D-05 Eigenvector: D8 D10 D5 D9 D7 1 0.40564 0.39356 0.38247 0.38091 0.37039 D6 D20 D17 D23 D22 1 0.35774 0.11905 0.11791 0.11653 0.11648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.78437690D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.54059 1.50603 -0.40843 -0.26722 -0.37097 Iteration 1 RMS(Cart)= 0.00755898 RMS(Int)= 0.00008990 Iteration 2 RMS(Cart)= 0.00009317 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53527 0.00000 -0.00004 0.00008 0.00005 2.53532 R2 2.84949 0.00000 -0.00019 -0.00043 -0.00062 2.84887 R3 2.06180 0.00000 0.00003 0.00011 0.00014 2.06194 R4 2.87437 0.00002 0.00010 0.00001 0.00010 2.87447 R5 2.06259 -0.00001 0.00003 0.00000 0.00003 2.06262 R6 2.08772 0.00001 -0.00007 0.00000 -0.00007 2.08765 R7 2.92064 -0.00002 0.00014 0.00021 0.00035 2.92100 R8 3.63870 0.00001 -0.00018 0.00011 -0.00008 3.63862 R9 2.06602 0.00000 0.00002 0.00001 0.00003 2.06606 R10 2.07141 0.00000 -0.00004 0.00004 0.00000 2.07141 R11 2.07132 0.00000 -0.00002 -0.00008 -0.00010 2.07122 R12 3.57733 -0.00002 0.00011 -0.00003 0.00008 3.57741 R13 3.58470 0.00000 -0.00003 0.00003 0.00000 3.58470 R14 3.58264 0.00000 -0.00006 0.00009 0.00003 3.58266 R15 2.07185 0.00000 0.00001 -0.00002 -0.00001 2.07184 R16 2.07193 0.00000 -0.00002 0.00000 -0.00002 2.07191 R17 2.07104 0.00000 -0.00001 0.00005 0.00004 2.07107 R18 2.07198 0.00000 -0.00002 0.00002 0.00000 2.07198 R19 2.07218 0.00000 0.00000 -0.00002 -0.00001 2.07216 R20 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 R21 2.66198 -0.00001 0.00005 -0.00004 0.00002 2.66200 R22 2.65819 0.00002 -0.00005 0.00003 -0.00001 2.65817 R23 2.63629 0.00000 0.00001 -0.00002 -0.00002 2.63627 R24 2.05763 0.00001 -0.00003 0.00001 -0.00001 2.05762 R25 2.63912 -0.00001 0.00001 0.00001 0.00002 2.63914 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63631 0.00001 -0.00002 0.00000 -0.00002 2.63629 R28 2.05429 0.00000 0.00001 -0.00001 0.00000 2.05429 R29 2.63983 -0.00001 0.00001 0.00001 0.00003 2.63986 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05529 -0.00001 0.00003 -0.00002 0.00001 2.05530 R32 2.07710 -0.00001 0.00009 0.00011 0.00020 2.07731 R33 2.07182 0.00000 0.00010 0.00017 0.00026 2.07208 R34 2.06383 -0.00001 -0.00010 -0.00045 -0.00055 2.06328 A1 2.27102 0.00001 0.00049 0.00103 0.00152 2.27254 A2 2.02063 0.00000 -0.00005 -0.00031 -0.00036 2.02027 A3 1.99128 -0.00001 -0.00041 -0.00070 -0.00111 1.99017 A4 2.28895 0.00000 0.00033 0.00102 0.00135 2.29030 A5 1.99311 0.00000 -0.00029 -0.00040 -0.00069 1.99241 A6 2.00113 0.00001 -0.00003 -0.00062 -0.00065 2.00047 A7 1.88756 0.00000 -0.00012 -0.00019 -0.00031 1.88725 A8 2.02080 -0.00001 0.00016 0.00044 0.00061 2.02141 A9 1.92728 0.00006 -0.00036 0.00006 -0.00031 1.92697 A10 1.88547 -0.00012 0.00056 -0.00087 -0.00031 1.88516 A11 1.81308 0.00013 -0.00080 0.00097 0.00017 1.81326 A12 1.91728 -0.00004 0.00046 -0.00037 0.00009 1.91737 A13 1.97098 0.00003 -0.00046 0.00012 -0.00034 1.97065 A14 1.93422 0.00001 0.00003 0.00021 0.00024 1.93447 A15 1.93385 -0.00003 0.00032 -0.00015 0.00017 1.93401 A16 1.86513 -0.00002 0.00005 -0.00060 -0.00054 1.86459 A17 1.87456 0.00000 0.00001 0.00023 0.00025 1.87481 A18 1.88111 0.00001 0.00005 0.00017 0.00023 1.88134 A19 1.92398 0.00000 -0.00021 -0.00002 -0.00024 1.92374 A20 1.92340 -0.00001 0.00013 0.00026 0.00038 1.92378 A21 1.89142 0.00001 -0.00013 -0.00002 -0.00015 1.89126 A22 1.91092 0.00002 -0.00027 0.00033 0.00006 1.91098 A23 1.92368 -0.00001 0.00015 -0.00019 -0.00004 1.92364 A24 1.89010 -0.00001 0.00035 -0.00036 -0.00001 1.89009 A25 1.94669 0.00001 -0.00011 0.00026 0.00015 1.94684 A26 1.92447 0.00000 -0.00005 0.00025 0.00020 1.92467 A27 1.95823 -0.00001 0.00012 -0.00046 -0.00033 1.95789 A28 1.87796 0.00000 0.00004 0.00001 0.00004 1.87801 A29 1.88088 0.00000 -0.00001 0.00001 0.00000 1.88088 A30 1.87211 0.00000 0.00001 -0.00008 -0.00006 1.87205 A31 1.92479 -0.00001 0.00011 -0.00023 -0.00012 1.92467 A32 1.95169 -0.00001 0.00026 -0.00007 0.00019 1.95188 A33 1.95681 0.00002 -0.00028 0.00021 -0.00007 1.95674 A34 1.87478 0.00000 0.00005 -0.00002 0.00002 1.87481 A35 1.87599 0.00000 0.00000 -0.00004 -0.00004 1.87595 A36 1.87606 0.00000 -0.00014 0.00015 0.00002 1.87607 A37 2.10107 0.00004 -0.00021 0.00005 -0.00016 2.10091 A38 2.13592 -0.00003 0.00016 0.00000 0.00015 2.13607 A39 2.04618 -0.00001 0.00005 -0.00005 0.00001 2.04619 A40 2.12256 0.00001 -0.00006 0.00005 0.00000 2.12256 A41 2.09172 0.00000 0.00001 -0.00005 -0.00004 2.09168 A42 2.06890 -0.00001 0.00004 0.00000 0.00004 2.06894 A43 2.09370 0.00000 -0.00001 0.00000 0.00000 2.09370 A44 2.09400 -0.00001 0.00004 0.00001 0.00005 2.09405 A45 2.09548 0.00001 -0.00004 -0.00001 -0.00005 2.09544 A46 2.08773 -0.00001 0.00004 -0.00003 0.00001 2.08774 A47 2.09739 0.00000 -0.00002 0.00000 -0.00001 2.09738 A48 2.09806 0.00000 -0.00002 0.00003 0.00001 2.09807 A49 2.09496 0.00000 -0.00002 0.00002 -0.00001 2.09495 A50 2.09562 0.00000 -0.00003 0.00003 0.00000 2.09562 A51 2.09261 -0.00001 0.00006 -0.00005 0.00001 2.09261 A52 2.12123 0.00000 -0.00001 0.00001 0.00000 2.12123 A53 2.09079 0.00001 -0.00006 0.00006 0.00000 2.09079 A54 2.07116 -0.00001 0.00007 -0.00007 0.00000 2.07117 A55 1.95456 -0.00001 -0.00046 -0.00069 -0.00116 1.95340 A56 1.91850 0.00000 0.00000 -0.00034 -0.00035 1.91815 A57 1.96921 -0.00001 0.00067 0.00069 0.00136 1.97057 A58 1.86157 0.00001 -0.00028 -0.00033 -0.00061 1.86096 A59 1.87860 0.00001 0.00003 0.00043 0.00046 1.87905 A60 1.87653 0.00001 0.00001 0.00025 0.00026 1.87680 D1 -0.06691 0.00008 0.00128 0.00168 0.00296 -0.06395 D2 3.07773 -0.00009 0.00195 -0.00014 0.00181 3.07954 D3 3.10026 0.00009 -0.00007 0.00068 0.00061 3.10087 D4 -0.03828 -0.00008 0.00061 -0.00114 -0.00054 -0.03882 D5 1.64525 0.00001 0.00630 0.01993 0.02623 1.67148 D6 -2.57194 0.00001 0.00566 0.01885 0.02451 -2.54743 D7 -0.47763 0.00001 0.00612 0.01938 0.02550 -0.45213 D8 -1.52158 0.00000 0.00764 0.02092 0.02856 -1.49302 D9 0.54442 0.00000 0.00699 0.01984 0.02683 0.57126 D10 2.63873 0.00000 0.00745 0.02038 0.02782 2.66655 D11 1.57080 -0.00032 0.00000 0.00000 0.00000 1.57079 D12 -0.54694 -0.00016 -0.00075 0.00098 0.00023 -0.54672 D13 -2.73934 -0.00014 -0.00120 0.00108 -0.00012 -2.73946 D14 -1.57386 -0.00015 -0.00068 0.00183 0.00115 -1.57271 D15 2.59159 0.00001 -0.00143 0.00280 0.00138 2.59297 D16 0.39920 0.00003 -0.00188 0.00291 0.00103 0.40022 D17 1.21348 -0.00004 0.00278 0.00630 0.00908 1.22256 D18 -2.97775 -0.00004 0.00256 0.00576 0.00833 -2.96942 D19 -0.89032 -0.00005 0.00286 0.00602 0.00888 -0.88144 D20 -0.90538 0.00006 0.00240 0.00691 0.00931 -0.89607 D21 1.18658 0.00006 0.00218 0.00638 0.00856 1.19513 D22 -3.00918 0.00005 0.00248 0.00663 0.00911 -3.00007 D23 -2.87222 -0.00001 0.00281 0.00641 0.00922 -2.86300 D24 -0.78026 -0.00001 0.00259 0.00588 0.00847 -0.77180 D25 1.30717 -0.00001 0.00289 0.00613 0.00902 1.31619 D26 1.17676 -0.00002 -0.00159 0.00110 -0.00049 1.17627 D27 -0.93447 -0.00004 -0.00120 0.00054 -0.00067 -0.93513 D28 -2.99982 -0.00003 -0.00162 0.00084 -0.00078 -3.00060 D29 -3.08622 0.00007 -0.00233 0.00143 -0.00090 -3.08712 D30 1.08574 0.00005 -0.00193 0.00086 -0.00107 1.08466 D31 -0.97962 0.00007 -0.00236 0.00117 -0.00119 -0.98081 D32 -1.07293 -0.00002 -0.00189 0.00076 -0.00112 -1.07405 D33 3.09903 -0.00003 -0.00150 0.00020 -0.00130 3.09773 D34 1.03367 -0.00002 -0.00192 0.00050 -0.00141 1.03226 D35 -3.13235 0.00000 -0.00110 -0.00025 -0.00135 -3.13371 D36 -1.04693 0.00001 -0.00116 0.00009 -0.00107 -1.04800 D37 1.03863 0.00000 -0.00110 -0.00013 -0.00123 1.03740 D38 -1.01368 0.00000 -0.00126 0.00027 -0.00099 -1.01467 D39 1.07174 0.00001 -0.00132 0.00061 -0.00071 1.07104 D40 -3.12588 0.00000 -0.00125 0.00039 -0.00087 -3.12675 D41 1.06368 -0.00001 -0.00090 -0.00009 -0.00099 1.06269 D42 -3.13408 0.00000 -0.00096 0.00026 -0.00070 -3.13479 D43 -1.04852 -0.00001 -0.00090 0.00003 -0.00086 -1.04939 D44 -3.06568 0.00000 0.00003 0.00050 0.00054 -3.06514 D45 -0.98079 0.00000 0.00034 0.00028 0.00061 -0.98018 D46 1.12775 0.00000 0.00014 0.00057 0.00072 1.12847 D47 1.09848 0.00000 0.00039 0.00015 0.00054 1.09903 D48 -3.09982 -0.00001 0.00069 -0.00008 0.00062 -3.09920 D49 -0.99127 0.00000 0.00050 0.00022 0.00072 -0.99055 D50 -0.99952 0.00000 0.00016 0.00040 0.00056 -0.99896 D51 1.08537 0.00000 0.00046 0.00018 0.00064 1.08600 D52 -3.08927 0.00000 0.00027 0.00047 0.00074 -3.08853 D53 1.17849 0.00000 0.00394 -0.00248 0.00146 1.17994 D54 -1.95789 -0.00001 0.00496 -0.00315 0.00181 -1.95609 D55 -2.99791 0.00000 0.00369 -0.00264 0.00105 -2.99687 D56 0.14889 0.00000 0.00470 -0.00330 0.00140 0.15029 D57 -0.90790 0.00001 0.00366 -0.00257 0.00109 -0.90681 D58 2.23891 0.00001 0.00468 -0.00323 0.00144 2.24035 D59 -3.13526 0.00000 0.00096 -0.00056 0.00040 -3.13486 D60 0.00961 0.00000 0.00096 -0.00065 0.00030 0.00992 D61 0.00138 0.00000 -0.00001 0.00007 0.00007 0.00145 D62 -3.13693 0.00000 -0.00001 -0.00002 -0.00003 -3.13696 D63 3.13607 0.00000 -0.00105 0.00066 -0.00039 3.13568 D64 -0.00801 0.00000 -0.00096 0.00050 -0.00046 -0.00847 D65 -0.00046 0.00000 -0.00006 0.00002 -0.00005 -0.00051 D66 3.13864 0.00000 0.00002 -0.00014 -0.00012 3.13852 D67 -0.00099 0.00000 0.00012 -0.00013 -0.00001 -0.00100 D68 -3.14113 0.00000 -0.00009 0.00002 -0.00006 -3.14120 D69 3.13737 0.00000 0.00012 -0.00003 0.00008 3.13745 D70 -0.00278 0.00000 -0.00008 0.00011 0.00003 -0.00275 D71 -0.00036 0.00000 -0.00016 0.00009 -0.00007 -0.00043 D72 -3.14073 0.00000 -0.00018 0.00018 0.00000 -3.14074 D73 3.13978 0.00000 0.00005 -0.00006 -0.00001 3.13977 D74 -0.00059 0.00000 0.00002 0.00003 0.00005 -0.00054 D75 0.00126 0.00000 0.00009 0.00000 0.00009 0.00135 D76 -3.13982 0.00000 0.00009 0.00000 0.00009 -3.13973 D77 -3.14155 0.00000 0.00011 -0.00009 0.00002 -3.14153 D78 0.00054 0.00000 0.00012 -0.00009 0.00003 0.00057 D79 -0.00085 0.00000 0.00002 -0.00005 -0.00003 -0.00088 D80 -3.13998 0.00000 -0.00006 0.00011 0.00004 -3.13994 D81 3.14024 0.00000 0.00002 -0.00005 -0.00003 3.14021 D82 0.00111 0.00000 -0.00006 0.00010 0.00004 0.00115 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.046728 0.001800 NO RMS Displacement 0.007559 0.001200 NO Predicted change in Energy=-8.636625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055754 0.027232 -0.155499 2 6 0 0.505076 0.838823 0.813735 3 6 0 1.533102 0.614862 1.912263 4 1 0 2.523741 0.908154 1.521041 5 6 0 1.640191 -0.830526 2.449524 6 1 0 2.079524 -1.522179 1.725695 7 1 0 2.269456 -0.867542 3.346287 8 1 0 0.651612 -1.220513 2.717732 9 14 0 1.232801 1.834516 3.371621 10 6 0 -0.396926 1.423823 4.242872 11 1 0 -0.593563 2.111299 5.073979 12 1 0 -1.234496 1.505169 3.540042 13 1 0 -0.406354 0.403681 4.643325 14 6 0 1.176787 3.619916 2.733186 15 1 0 1.083839 4.320468 3.571507 16 1 0 2.087603 3.885143 2.183210 17 1 0 0.325953 3.792332 2.064079 18 6 0 2.681187 1.681692 4.585346 19 6 0 3.971277 2.106621 4.211919 20 6 0 5.056921 1.998869 5.081371 21 6 0 4.877827 1.459993 6.357284 22 6 0 3.610299 1.032808 6.753628 23 6 0 2.529078 1.143487 5.876024 24 1 0 1.550399 0.805037 6.208521 25 1 0 3.462202 0.613736 7.745946 26 1 0 5.721256 1.375163 7.037858 27 1 0 6.041363 2.335626 4.765650 28 1 0 4.136288 2.533835 3.224072 29 6 0 0.478250 -1.371304 -0.527426 30 1 0 -0.168047 -2.131581 -0.066276 31 1 0 0.399546 -1.508902 -1.612407 32 1 0 1.508097 -1.594326 -0.241440 33 1 0 -0.726112 0.440013 -0.794921 34 1 0 0.050657 1.831221 0.811713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341635 0.000000 3 C 2.608353 1.521104 0.000000 4 H 3.110912 2.140116 1.104736 0.000000 5 C 3.167386 2.598272 1.545725 2.160035 0.000000 6 H 3.167840 2.980752 2.213669 2.479058 1.093310 7 H 4.238348 3.526830 2.190014 2.559156 1.096142 8 H 3.188632 2.808477 2.189614 3.077038 1.096044 9 Si 4.134282 2.839678 1.925477 2.439123 2.849329 10 C 4.636922 3.593719 3.132278 4.025491 3.528176 11 H 5.666779 4.579944 4.093712 4.877347 4.531198 12 H 4.184025 3.301951 3.331953 4.307800 3.861156 13 H 4.835697 3.960532 3.356305 4.311451 3.244129 14 C 4.744322 3.445282 3.135478 3.261478 4.483486 15 H 5.777492 4.479077 4.084905 4.233394 5.301049 16 H 4.947873 3.695933 3.328005 3.080771 4.744326 17 H 4.378985 3.212268 3.402436 3.666558 4.821473 18 C 5.666193 4.435193 3.098645 3.164351 3.457838 19 C 6.223304 5.016923 3.668577 3.282150 4.143287 20 C 7.504921 6.346473 4.937208 4.503622 5.158114 21 C 8.229309 7.087858 5.626690 5.406985 5.567706 22 C 7.834667 6.705399 5.284718 5.345664 5.087107 23 C 6.613821 5.460419 4.121021 4.361340 4.053116 24 H 6.583289 5.495230 4.300500 4.788580 4.100388 25 H 8.624425 7.539948 6.144371 6.302130 5.784263 26 H 9.255226 8.138544 6.662613 6.393549 6.524796 27 H 8.085413 6.964806 5.606002 4.993879 5.895699 28 H 5.861341 4.676376 3.489968 2.853675 4.260205 29 C 1.507559 2.585361 3.318079 3.684586 3.241107 30 H 2.172216 3.170302 3.788334 4.359506 3.360316 31 H 2.144874 3.377738 4.268327 4.491421 4.301009 32 H 2.178563 2.835429 3.085381 3.224946 2.800380 33 H 1.091129 2.064618 3.530363 4.018007 4.211898 34 H 2.046925 1.091492 2.210968 2.733376 3.506272 6 7 8 9 10 6 H 0.000000 7 H 1.758108 0.000000 8 H 1.764673 1.771182 0.000000 9 Si 3.833199 2.894203 3.177823 0.000000 10 C 4.598686 3.628196 3.227692 1.893082 0.000000 11 H 5.617701 4.478313 4.266537 2.512019 1.096371 12 H 4.841428 4.236151 3.415105 2.494873 1.096408 13 H 4.289649 3.233925 2.732253 2.520188 1.095966 14 C 5.317059 4.659087 4.868861 1.896943 3.094923 15 H 6.207652 5.326524 5.623009 2.498420 3.321739 16 H 5.426648 4.896307 5.330620 2.519539 4.058717 17 H 5.606562 5.209192 5.065761 2.522912 3.298413 18 C 4.336403 2.864155 4.003742 1.895865 3.107823 19 C 4.788343 3.534283 4.931794 2.877393 4.421354 20 C 5.702915 4.358531 5.946256 4.192153 5.547811 21 C 6.178630 4.613797 6.188080 4.726591 5.682875 22 C 5.843916 4.125429 5.488146 4.211081 4.744960 23 C 4.953091 3.242100 4.369002 2.903427 3.362629 24 H 5.078546 3.392188 4.134764 3.034583 2.835269 25 H 6.535852 4.793102 6.045396 5.059175 5.274527 26 H 7.062286 5.529227 7.148588 5.813650 6.726549 27 H 6.310321 5.148025 6.774179 5.031569 6.523515 28 H 4.788179 3.881927 5.147278 2.990159 4.777040 29 C 2.768283 4.297423 3.253282 5.103841 5.597714 30 H 2.938385 4.380046 3.041807 5.432444 5.591247 31 H 3.737034 5.338216 4.347046 6.059150 6.596934 32 H 2.049720 3.738939 3.103224 4.988683 5.731264 33 H 4.251505 5.275673 4.122403 4.810619 5.143501 34 H 4.024544 4.316301 3.647896 2.819682 3.484129 11 12 13 14 15 11 H 0.000000 12 H 1.769506 0.000000 13 H 1.771008 1.765313 0.000000 14 C 3.299906 3.307183 4.061913 0.000000 15 H 3.154604 3.647133 4.325586 1.096447 0.000000 16 H 4.323392 4.305997 4.938882 1.096542 1.767603 17 H 3.568036 3.137608 4.321080 1.096061 1.767953 18 C 3.338758 4.056648 3.342092 3.074155 3.246926 19 C 4.645528 5.283298 4.716966 3.505124 3.694394 20 C 5.651607 6.496258 5.708229 4.816348 4.843026 21 C 5.657488 6.730482 5.654734 5.612224 5.507923 22 C 4.653688 5.832864 4.580686 5.364612 5.226625 23 C 3.366128 4.444335 3.268581 4.223603 4.182430 24 H 2.755010 3.920027 2.537678 4.487882 4.419251 25 H 5.082453 6.367359 4.963477 6.275987 6.068148 26 H 6.653995 7.786791 6.650201 6.649911 6.495849 27 H 6.645873 7.424951 6.732044 5.426270 5.471985 28 H 5.096291 5.477528 5.214156 3.190484 3.553902 29 C 6.682293 5.268006 5.538028 6.002651 7.040189 30 H 6.678722 5.231520 5.353941 6.536459 7.511966 31 H 7.668108 6.188897 6.591026 6.767057 7.830887 32 H 6.811924 5.606095 5.614097 6.012195 7.050061 33 H 6.103667 4.492763 5.447759 5.116673 6.115517 34 H 4.319766 3.033432 4.114363 2.856511 3.857497 16 17 18 19 20 16 H 0.000000 17 H 1.768111 0.000000 18 C 3.313275 4.044590 0.000000 19 C 3.290445 4.554473 1.408668 0.000000 20 C 4.557874 5.890893 2.447602 1.395056 0.000000 21 C 5.575804 6.677647 2.830926 2.417137 1.396573 22 C 5.598494 6.355609 2.446579 2.782744 2.412972 23 C 4.620438 5.138196 1.406646 2.403500 2.784447 24 H 5.096937 5.253532 2.163770 3.397232 3.871872 25 H 6.598156 7.226558 3.426355 3.870040 3.400248 26 H 6.562853 7.725961 3.918009 3.403437 2.158284 27 H 4.970132 6.487402 3.427962 2.155067 1.087295 28 H 2.665809 4.177087 2.167148 1.088844 2.140867 29 C 6.129257 5.779466 6.349342 6.838025 7.986294 30 H 6.808018 6.314681 6.655582 7.307484 8.417790 31 H 6.808227 6.451748 7.334706 7.729944 8.877064 32 H 6.019912 5.977372 5.950319 6.292589 7.337406 33 H 5.353053 4.529764 6.488353 7.064807 8.390728 34 H 3.201366 2.343110 4.602429 5.196971 6.581851 21 22 23 24 25 21 C 0.000000 22 C 1.395064 0.000000 23 C 2.418348 1.396953 0.000000 24 H 3.394535 2.142944 1.087618 0.000000 25 H 2.156045 1.087313 2.155914 2.460744 0.000000 26 H 1.087083 2.157344 3.404928 4.290558 2.486863 27 H 2.157278 3.399921 3.871727 4.959166 4.301063 28 H 3.394117 3.871371 3.398388 4.310742 4.958681 29 C 8.647065 8.282707 7.178735 7.159534 9.016265 30 H 8.923137 8.414295 7.301472 7.137917 9.041366 31 H 9.611728 9.314493 8.224760 8.236849 10.072945 32 H 8.014181 7.762221 6.779483 6.881913 8.514247 33 H 9.143223 8.725621 7.456047 7.373191 9.514124 34 H 7.361571 6.972437 5.680035 5.694543 7.823330 26 27 28 29 30 26 H 0.000000 27 H 2.487546 0.000000 28 H 4.289476 2.458670 0.000000 29 C 9.605504 8.526793 6.534913 0.000000 30 H 9.871670 9.047664 7.149811 1.099264 0.000000 31 H 10.557723 9.342917 7.327925 1.096500 1.760799 32 H 8.919459 7.814472 5.996572 1.091839 1.768837 33 H 10.188007 8.961697 6.646753 2.191554 2.730468 34 H 8.433775 7.195595 4.796407 3.497469 4.064788 31 32 33 34 31 H 0.000000 32 H 1.765144 0.000000 33 H 2.394506 3.071900 0.000000 34 H 4.141799 3.868803 2.262764 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0749757 0.3168758 0.2977671 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8727975065 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000299 -0.000655 0.000710 Rot= 1.000000 0.000035 -0.000070 -0.000052 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) = -796.931531112 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 0.000176577 0.000065961 -0.000113544 2 6 -0.000413893 -0.000243130 0.000266926 3 6 0.000032474 0.000478806 0.000010610 4 1 0.000080341 -0.000369236 -0.000104389 5 6 0.000072418 0.000088590 -0.000048814 6 1 0.000017023 -0.000032385 0.000023856 7 1 0.000005868 -0.000010982 0.000003112 8 1 -0.000011597 0.000020035 -0.000002792 9 14 -0.000082716 -0.000059886 0.000084881 10 6 0.000043601 -0.000004271 0.000029046 11 1 -0.000007786 -0.000004788 -0.000001163 12 1 0.000002482 -0.000004344 -0.000011554 13 1 -0.000003534 -0.000003258 -0.000004778 14 6 -0.000008937 -0.000007130 -0.000015299 15 1 -0.000003732 -0.000004170 0.000001998 16 1 0.000002228 -0.000004127 0.000002124 17 1 -0.000002796 0.000006394 -0.000007641 18 6 0.000037506 0.000041680 -0.000069144 19 6 -0.000024175 -0.000021419 0.000031150 20 6 0.000010918 -0.000007707 0.000020045 21 6 0.000016433 0.000027464 -0.000008235 22 6 -0.000021185 0.000002388 -0.000007157 23 6 -0.000018493 0.000001480 0.000026834 24 1 0.000010063 -0.000003010 0.000003321 25 1 -0.000004599 0.000001081 -0.000002983 26 1 -0.000003049 0.000005772 0.000000575 27 1 -0.000008033 0.000013404 -0.000009407 28 1 0.000006951 0.000012956 -0.000005053 29 6 0.000019047 -0.000023322 -0.000042429 30 1 0.000007127 0.000026893 -0.000013454 31 1 0.000011237 -0.000000309 -0.000002660 32 1 0.000002159 0.000009157 0.000010700 33 1 0.000014640 -0.000006851 -0.000019061 34 1 0.000045433 0.000008262 -0.000025622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478806 RMS 0.000088277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275616 RMS 0.000037267 Search for a local minimum. Step number 8 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 6 7 8 DE= -1.13D-06 DEPred=-8.64D-07 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 1.2374D+00 2.1266D-01 Trust test= 1.30D+00 RLast= 7.09D-02 DXMaxT set to 7.36D-01 ITU= 1 1 0 1 0 1 1 0 Eigenvalues --- -0.00013 0.00070 0.00098 0.00134 0.00154 Eigenvalues --- 0.00269 0.00841 0.01404 0.01726 0.01987 Eigenvalues --- 0.02084 0.02130 0.02145 0.02162 0.02225 Eigenvalues --- 0.02308 0.02484 0.02676 0.02967 0.03085 Eigenvalues --- 0.03231 0.03657 0.04504 0.04798 0.05069 Eigenvalues --- 0.05266 0.05347 0.05439 0.05633 0.05826 Eigenvalues --- 0.06846 0.07103 0.08648 0.09638 0.12665 Eigenvalues --- 0.13040 0.13739 0.14080 0.14804 0.15042 Eigenvalues --- 0.15488 0.15858 0.15912 0.15975 0.16000 Eigenvalues --- 0.16003 0.16018 0.16021 0.16055 0.16176 Eigenvalues --- 0.16274 0.16606 0.16652 0.17479 0.17637 Eigenvalues --- 0.18607 0.19361 0.19757 0.20044 0.20285 Eigenvalues --- 0.21047 0.22007 0.22068 0.23705 0.28407 Eigenvalues --- 0.30456 0.32272 0.33617 0.33714 0.33816 Eigenvalues --- 0.33955 0.34051 0.34085 0.34092 0.34116 Eigenvalues --- 0.34142 0.34242 0.34376 0.34527 0.34540 Eigenvalues --- 0.34756 0.34918 0.35070 0.35126 0.35128 Eigenvalues --- 0.35142 0.35153 0.41349 0.41382 0.42718 Eigenvalues --- 0.44521 0.45566 0.46193 0.46342 0.60944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.32037433D-04 EMin=-1.26866730D-04 I= 1 Eig= -1.27D-04 Dot1= 1.56D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.56D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.37D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06003298 RMS(Int)= 0.00879032 Iteration 2 RMS(Cart)= 0.01117455 RMS(Int)= 0.00023583 Iteration 3 RMS(Cart)= 0.00026578 RMS(Int)= 0.00000797 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000797 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 2.53532 0.00001 0.00000 0.00038 0.00038 2.53570 R2 2.84887 0.00000 0.00000 -0.00520 -0.00520 2.84367 R3 2.06194 0.00000 0.00000 0.00114 0.00114 2.06307 R4 2.87447 0.00005 0.00000 0.00201 0.00201 2.87648 R5 2.06262 -0.00001 0.00000 0.00033 0.00033 2.06295 R6 2.08765 0.00001 0.00000 -0.00091 -0.00091 2.08674 R7 2.92100 -0.00007 0.00000 0.00094 0.00094 2.92193 R8 3.63862 0.00002 0.00000 0.00128 0.00128 3.63990 R9 2.06606 0.00001 0.00000 0.00075 0.00075 2.06681 R10 2.07141 0.00000 0.00000 0.00021 0.00021 2.07162 R11 2.07122 0.00001 0.00000 -0.00042 -0.00042 2.07080 R12 3.57741 -0.00003 0.00000 -0.00025 -0.00025 3.57716 R13 3.58470 0.00000 0.00000 0.00004 0.00004 3.58474 R14 3.58266 0.00000 0.00000 0.00021 0.00021 3.58288 R15 2.07184 0.00000 0.00000 0.00011 0.00011 2.07195 R16 2.07191 0.00000 0.00000 -0.00006 -0.00006 2.07185 R17 2.07107 0.00000 0.00000 -0.00005 -0.00005 2.07102 R18 2.07198 0.00000 0.00000 0.00004 0.00004 2.07203 R19 2.07216 0.00000 0.00000 -0.00004 -0.00004 2.07212 R20 2.07125 0.00000 0.00000 -0.00003 -0.00003 2.07122 R21 2.66200 -0.00002 0.00000 0.00030 0.00030 2.66229 R22 2.65817 0.00002 0.00000 -0.00036 -0.00036 2.65782 R23 2.63627 0.00001 0.00000 -0.00016 -0.00016 2.63611 R24 2.05762 0.00001 0.00000 -0.00002 -0.00002 2.05760 R25 2.63914 -0.00001 0.00000 0.00014 0.00014 2.63928 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R27 2.63629 0.00002 0.00000 -0.00013 -0.00013 2.63615 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63986 -0.00001 0.00000 0.00013 0.00013 2.63999 R30 2.05472 0.00000 0.00000 -0.00003 -0.00003 2.05469 R31 2.05530 -0.00001 0.00000 0.00002 0.00002 2.05532 R32 2.07731 -0.00003 0.00000 0.00058 0.00058 2.07789 R33 2.07208 0.00000 0.00000 0.00248 0.00248 2.07456 R34 2.06328 0.00000 0.00000 -0.00430 -0.00430 2.05898 A1 2.27254 0.00003 0.00000 0.01329 0.01329 2.28583 A2 2.02027 0.00000 0.00000 -0.00297 -0.00297 2.01730 A3 1.99017 -0.00002 0.00000 -0.01031 -0.01031 1.97987 A4 2.29030 0.00003 0.00000 0.01263 0.01261 2.30291 A5 1.99241 -0.00001 0.00000 -0.00538 -0.00539 1.98703 A6 2.00047 -0.00002 0.00000 -0.00723 -0.00724 1.99323 A7 1.88725 0.00000 0.00000 -0.00071 -0.00070 1.88655 A8 2.02141 0.00002 0.00000 0.00648 0.00648 2.02789 A9 1.92697 0.00004 0.00000 -0.00568 -0.00567 1.92130 A10 1.88516 -0.00012 0.00000 -0.00390 -0.00390 1.88127 A11 1.81326 0.00013 0.00000 0.00522 0.00522 1.81847 A12 1.91737 -0.00005 0.00000 -0.00144 -0.00144 1.91594 A13 1.97065 0.00006 0.00000 0.00083 0.00083 1.97148 A14 1.93447 0.00001 0.00000 0.00126 0.00125 1.93572 A15 1.93401 -0.00005 0.00000 0.00070 0.00070 1.93471 A16 1.86459 -0.00003 0.00000 -0.00472 -0.00472 1.85987 A17 1.87481 0.00000 0.00000 0.00087 0.00087 1.87568 A18 1.88134 0.00001 0.00000 0.00090 0.00090 1.88224 A19 1.92374 0.00001 0.00000 -0.00008 -0.00008 1.92366 A20 1.92378 -0.00003 0.00000 0.00050 0.00050 1.92428 A21 1.89126 0.00002 0.00000 0.00118 0.00118 1.89244 A22 1.91098 0.00002 0.00000 -0.00113 -0.00113 1.90985 A23 1.92364 -0.00002 0.00000 -0.00004 -0.00004 1.92360 A24 1.89009 -0.00001 0.00000 -0.00040 -0.00041 1.88968 A25 1.94684 0.00001 0.00000 -0.00121 -0.00121 1.94563 A26 1.92467 -0.00002 0.00000 -0.00071 -0.00071 1.92396 A27 1.95789 0.00001 0.00000 0.00163 0.00163 1.95953 A28 1.87801 0.00000 0.00000 -0.00010 -0.00010 1.87791 A29 1.88088 0.00000 0.00000 -0.00021 -0.00021 1.88067 A30 1.87205 0.00000 0.00000 0.00061 0.00061 1.87265 A31 1.92467 -0.00001 0.00000 -0.00035 -0.00035 1.92432 A32 1.95188 -0.00001 0.00000 0.00019 0.00019 1.95207 A33 1.95674 0.00002 0.00000 0.00016 0.00016 1.95690 A34 1.87481 0.00000 0.00000 0.00005 0.00005 1.87486 A35 1.87595 0.00000 0.00000 -0.00019 -0.00019 1.87576 A36 1.87607 0.00000 0.00000 0.00014 0.00014 1.87621 A37 2.10091 0.00005 0.00000 -0.00097 -0.00097 2.09995 A38 2.13607 -0.00004 0.00000 0.00080 0.00079 2.13686 A39 2.04619 -0.00001 0.00000 0.00019 0.00019 2.04638 A40 2.12256 0.00001 0.00000 -0.00013 -0.00013 2.12243 A41 2.09168 0.00000 0.00000 -0.00003 -0.00003 2.09165 A42 2.06894 -0.00002 0.00000 0.00016 0.00016 2.06911 A43 2.09370 0.00000 0.00000 -0.00008 -0.00008 2.09363 A44 2.09405 -0.00001 0.00000 0.00027 0.00027 2.09431 A45 2.09544 0.00001 0.00000 -0.00019 -0.00019 2.09524 A46 2.08774 -0.00001 0.00000 0.00015 0.00015 2.08789 A47 2.09738 0.00001 0.00000 -0.00020 -0.00020 2.09718 A48 2.09807 0.00000 0.00000 0.00005 0.00005 2.09812 A49 2.09495 0.00001 0.00000 -0.00007 -0.00007 2.09489 A50 2.09562 0.00000 0.00000 0.00003 0.00003 2.09565 A51 2.09261 -0.00001 0.00000 0.00004 0.00004 2.09265 A52 2.12123 0.00000 0.00000 -0.00006 -0.00006 2.12117 A53 2.09079 0.00001 0.00000 -0.00019 -0.00019 2.09060 A54 2.07117 -0.00001 0.00000 0.00025 0.00025 2.07141 A55 1.95340 -0.00002 0.00000 -0.00881 -0.00884 1.94457 A56 1.91815 0.00001 0.00000 -0.00397 -0.00400 1.91415 A57 1.97057 -0.00001 0.00000 0.01039 0.01039 1.98097 A58 1.86096 0.00001 0.00000 -0.00545 -0.00552 1.85544 A59 1.87905 0.00002 0.00000 0.00539 0.00540 1.88445 A60 1.87680 0.00001 0.00000 0.00211 0.00210 1.87890 D1 -0.06395 0.00005 0.00000 0.00947 0.00948 -0.05448 D2 3.07954 -0.00010 0.00000 0.00027 0.00027 3.07982 D3 3.10087 0.00008 0.00000 0.00913 0.00914 3.11001 D4 -0.03882 -0.00007 0.00000 -0.00006 -0.00007 -0.03889 D5 1.67148 0.00002 0.00000 0.24178 0.24175 1.91323 D6 -2.54743 0.00002 0.00000 0.22687 0.22689 -2.32053 D7 -0.45213 0.00003 0.00000 0.23367 0.23367 -0.21846 D8 -1.49302 -0.00001 0.00000 0.24219 0.24216 -1.25087 D9 0.57126 -0.00001 0.00000 0.22727 0.22730 0.79856 D10 2.66655 -0.00001 0.00000 0.23407 0.23408 2.90063 D11 1.57079 -0.00028 0.00000 0.00000 0.00000 1.57080 D12 -0.54672 -0.00013 0.00000 0.00122 0.00122 -0.54550 D13 -2.73946 -0.00010 0.00000 0.00288 0.00288 -2.73658 D14 -1.57271 -0.00013 0.00000 0.00923 0.00923 -1.56348 D15 2.59297 0.00002 0.00000 0.01045 0.01045 2.60341 D16 0.40022 0.00005 0.00000 0.01211 0.01211 0.41234 D17 1.22256 -0.00003 0.00000 0.05655 0.05655 1.27912 D18 -2.96942 -0.00002 0.00000 0.05195 0.05195 -2.91747 D19 -0.88144 -0.00004 0.00000 0.05436 0.05436 -0.82708 D20 -0.89607 0.00005 0.00000 0.05607 0.05608 -0.83999 D21 1.19513 0.00006 0.00000 0.05147 0.05147 1.24661 D22 -3.00007 0.00004 0.00000 0.05388 0.05388 -2.94619 D23 -2.86300 -0.00001 0.00000 0.05272 0.05272 -2.81028 D24 -0.77180 -0.00001 0.00000 0.04812 0.04812 -0.72368 D25 1.31619 -0.00002 0.00000 0.05053 0.05053 1.36671 D26 1.17627 -0.00001 0.00000 0.00381 0.00382 1.18009 D27 -0.93513 -0.00003 0.00000 0.00494 0.00495 -0.93018 D28 -3.00060 -0.00001 0.00000 0.00445 0.00445 -2.99615 D29 -3.08712 0.00007 0.00000 0.00319 0.00319 -3.08393 D30 1.08466 0.00005 0.00000 0.00432 0.00432 1.08898 D31 -0.98081 0.00007 0.00000 0.00382 0.00382 -0.97698 D32 -1.07405 -0.00002 0.00000 0.00075 0.00075 -1.07331 D33 3.09773 -0.00004 0.00000 0.00188 0.00188 3.09961 D34 1.03226 -0.00002 0.00000 0.00139 0.00138 1.03364 D35 -3.13371 0.00002 0.00000 0.00522 0.00522 -3.12849 D36 -1.04800 0.00001 0.00000 0.00384 0.00384 -1.04416 D37 1.03740 0.00001 0.00000 0.00520 0.00520 1.04260 D38 -1.01467 0.00000 0.00000 0.00506 0.00506 -1.00961 D39 1.07104 0.00000 0.00000 0.00368 0.00368 1.07472 D40 -3.12675 -0.00001 0.00000 0.00504 0.00504 -3.12171 D41 1.06269 -0.00001 0.00000 0.00384 0.00384 1.06653 D42 -3.13479 -0.00001 0.00000 0.00246 0.00246 -3.13232 D43 -1.04939 -0.00001 0.00000 0.00382 0.00382 -1.04556 D44 -3.06514 0.00000 0.00000 0.00435 0.00435 -3.06080 D45 -0.98018 0.00000 0.00000 0.00430 0.00430 -0.97589 D46 1.12847 0.00000 0.00000 0.00472 0.00472 1.13319 D47 1.09903 0.00000 0.00000 0.00486 0.00486 1.10388 D48 -3.09920 -0.00001 0.00000 0.00481 0.00481 -3.09439 D49 -0.99055 -0.00001 0.00000 0.00523 0.00523 -0.98532 D50 -0.99896 0.00001 0.00000 0.00581 0.00581 -0.99314 D51 1.08600 0.00000 0.00000 0.00576 0.00576 1.09177 D52 -3.08853 0.00000 0.00000 0.00619 0.00619 -3.08234 D53 1.17994 -0.00001 0.00000 -0.01996 -0.01996 1.15999 D54 -1.95609 -0.00002 0.00000 -0.02448 -0.02448 -1.98057 D55 -2.99687 0.00000 0.00000 -0.01934 -0.01934 -3.01621 D56 0.15029 0.00000 0.00000 -0.02387 -0.02387 0.12642 D57 -0.90681 0.00001 0.00000 -0.02099 -0.02099 -0.92780 D58 2.24035 0.00001 0.00000 -0.02551 -0.02551 2.21484 D59 -3.13486 -0.00001 0.00000 -0.00448 -0.00447 -3.13933 D60 0.00992 0.00000 0.00000 -0.00471 -0.00471 0.00521 D61 0.00145 0.00000 0.00000 -0.00018 -0.00018 0.00127 D62 -3.13696 0.00000 0.00000 -0.00041 -0.00041 -3.13737 D63 3.13568 0.00001 0.00000 0.00465 0.00465 3.14034 D64 -0.00847 0.00001 0.00000 0.00466 0.00466 -0.00381 D65 -0.00051 0.00000 0.00000 0.00026 0.00026 -0.00025 D66 3.13852 0.00000 0.00000 0.00027 0.00027 3.13879 D67 -0.00100 0.00000 0.00000 -0.00012 -0.00012 -0.00111 D68 -3.14120 0.00000 0.00000 0.00015 0.00015 -3.14105 D69 3.13745 0.00000 0.00000 0.00012 0.00012 3.13757 D70 -0.00275 0.00000 0.00000 0.00038 0.00038 -0.00237 D71 -0.00043 0.00000 0.00000 0.00033 0.00033 -0.00010 D72 -3.14074 0.00000 0.00000 0.00038 0.00038 -3.14035 D73 3.13977 0.00000 0.00000 0.00007 0.00007 3.13983 D74 -0.00054 0.00000 0.00000 0.00012 0.00012 -0.00042 D75 0.00135 0.00000 0.00000 -0.00025 -0.00025 0.00111 D76 -3.13973 0.00000 0.00000 -0.00046 -0.00046 -3.14019 D77 -3.14153 0.00000 0.00000 -0.00030 -0.00030 3.14135 D78 0.00057 0.00000 0.00000 -0.00051 -0.00051 0.00006 D79 -0.00088 0.00000 0.00000 -0.00006 -0.00006 -0.00093 D80 -3.13994 0.00000 0.00000 -0.00006 -0.00006 -3.14000 D81 3.14021 0.00000 0.00000 0.00016 0.00016 3.14036 D82 0.00115 0.00000 0.00000 0.00015 0.00015 0.00130 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.455316 0.001800 NO RMS Displacement 0.067935 0.001200 NO Predicted change in Energy=-3.846236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050840 0.033933 -0.155884 2 6 0 0.513534 0.830948 0.819413 3 6 0 1.544808 0.603753 1.915705 4 1 0 2.533969 0.897049 1.522113 5 6 0 1.660399 -0.840701 2.455137 6 1 0 2.151521 -1.520301 1.752897 7 1 0 2.249339 -0.867206 3.379378 8 1 0 0.670233 -1.255010 2.675914 9 14 0 1.237386 1.821963 3.375677 10 6 0 -0.388929 1.400570 4.247914 11 1 0 -0.591083 2.090687 5.075575 12 1 0 -1.226474 1.472736 3.544105 13 1 0 -0.391039 0.382479 4.653583 14 6 0 1.167074 3.607053 2.737730 15 1 0 1.074539 4.306699 3.576882 16 1 0 2.073146 3.878006 2.182774 17 1 0 0.311376 3.774635 2.073642 18 6 0 2.687266 1.681114 4.589243 19 6 0 3.978502 2.093750 4.205540 20 6 0 5.064774 1.999678 5.075657 21 6 0 4.885187 1.487526 6.362541 22 6 0 3.616765 1.072866 6.768948 23 6 0 2.534813 1.169601 5.890484 24 1 0 1.555266 0.841368 6.230612 25 1 0 3.468497 0.674255 7.769617 26 1 0 5.729176 1.413807 7.043728 27 1 0 6.050121 2.326413 4.752310 28 1 0 4.143693 2.500013 3.208932 29 6 0 0.437121 -1.365117 -0.553238 30 1 0 -0.356050 -2.085820 -0.307219 31 1 0 0.573213 -1.415999 -1.641393 32 1 0 1.360349 -1.709578 -0.088324 33 1 0 -0.725659 0.466618 -0.789690 34 1 0 0.070916 1.828859 0.821158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341836 0.000000 3 C 2.616890 1.522169 0.000000 4 H 3.118745 2.140167 1.104254 0.000000 5 C 3.189529 2.604862 1.546220 2.157182 0.000000 6 H 3.236040 3.013763 2.214997 2.458273 1.093708 7 H 4.259522 3.528479 2.191443 2.577410 1.096254 8 H 3.172397 2.796851 2.190388 3.071828 1.095821 9 Si 4.132417 2.835588 1.926153 2.443828 2.848880 10 C 4.631904 3.590755 3.132643 4.028257 3.526626 11 H 5.657780 4.574061 4.093627 4.880350 4.530883 12 H 4.170324 3.295977 3.329688 4.308225 3.856407 13 H 4.842285 3.964875 3.360423 4.315850 3.246188 14 C 4.731403 3.437123 3.136594 3.269595 4.483943 15 H 5.765244 4.472047 4.085642 4.240015 5.300686 16 H 4.933148 3.684523 3.327342 3.087870 4.744549 17 H 4.362513 3.206127 3.405993 3.677582 4.823560 18 C 5.672758 4.433905 3.100601 3.169471 3.459540 19 C 6.220241 5.006648 3.658730 3.274073 4.128985 20 C 7.508176 6.339979 4.931944 4.499827 5.150209 21 C 8.244618 7.090044 5.631478 5.413561 5.575636 22 C 7.858022 6.714576 5.297834 5.360283 5.108627 23 C 6.634639 5.469553 4.135114 4.376865 4.075233 24 H 6.610793 5.510570 4.321458 4.809462 4.134564 25 H 8.654708 7.553919 6.162292 6.320940 5.814466 26 H 9.272647 8.141544 6.667965 6.400361 6.533982 27 H 8.083144 6.953984 5.595689 4.984033 5.880245 28 H 5.844227 4.655495 3.467340 2.829499 4.230287 29 C 1.504807 2.590890 3.346505 3.717694 3.289641 30 H 2.163750 3.245461 3.973469 4.538301 3.639643 31 H 2.140540 3.332852 4.204324 4.382068 4.277207 32 H 2.181561 2.827606 3.066211 3.281066 2.704472 33 H 1.091731 2.063383 3.534542 4.019313 4.234531 34 H 2.043716 1.091668 2.207096 2.725112 3.510398 6 7 8 9 10 6 H 0.000000 7 H 1.755431 0.000000 8 H 1.765377 1.771674 0.000000 9 Si 3.826198 2.873272 3.206103 0.000000 10 C 4.605484 3.585752 3.262684 1.892952 0.000000 11 H 5.621503 4.437816 4.306156 2.511009 1.096427 12 H 4.855672 4.193297 3.433926 2.494180 1.096375 13 H 4.301065 3.186991 2.778281 2.521294 1.095938 14 C 5.313078 4.647796 4.887774 1.896963 3.093601 15 H 6.200059 5.309280 5.648700 2.498182 3.322290 16 H 5.415963 4.896932 5.344082 2.519688 4.057623 17 H 5.614745 5.196858 5.078271 2.523037 3.294551 18 C 4.310561 2.854731 4.043523 1.895978 3.107762 19 C 4.734414 3.527012 4.949606 2.876849 4.422301 20 C 5.649604 4.361543 5.971913 4.191707 5.548599 21 C 6.145630 4.625119 6.235268 4.726485 5.682914 22 C 5.833714 4.137985 5.554636 4.211517 4.744321 23 C 4.949960 3.245879 4.437212 2.903988 3.361494 24 H 5.097345 3.395659 4.220659 3.035336 2.832612 25 H 6.538457 4.810057 6.123574 5.059822 5.273486 26 H 7.028619 5.544344 7.196755 5.813550 6.726660 27 H 6.244419 5.150737 6.788314 5.031104 6.524796 28 H 4.717172 3.867272 5.142882 2.989009 4.778380 29 C 2.877761 4.358614 3.239427 5.121941 5.602003 30 H 3.294208 4.675903 3.262298 5.601209 5.736309 31 H 3.744749 5.321533 4.321397 6.008038 6.598690 32 H 2.012927 3.677614 2.885118 4.948354 5.615687 33 H 4.323282 5.292525 4.113749 4.800082 5.134501 34 H 4.051411 4.307990 3.648226 2.808250 3.483898 11 12 13 14 15 11 H 0.000000 12 H 1.769460 0.000000 13 H 1.770895 1.765659 0.000000 14 C 3.294845 3.306754 4.061537 0.000000 15 H 3.151363 3.650628 4.325125 1.096468 0.000000 16 H 4.319829 4.304189 4.939212 1.096521 1.767634 17 H 3.558331 3.134643 4.319282 1.096045 1.767835 18 C 3.339437 4.056242 3.341639 3.073813 3.243371 19 C 4.651675 5.283459 4.714030 3.514069 3.704774 20 C 5.656589 6.496393 5.706081 4.820957 4.846715 21 C 5.657705 6.730246 5.655106 5.608567 5.498061 22 C 4.648597 5.832364 4.584091 5.354793 5.206714 23 C 3.359122 4.443497 3.272627 4.213281 4.162515 24 H 2.738927 3.918421 2.546704 4.472129 4.391116 25 H 5.073887 6.366732 4.968986 6.262407 6.041913 26 H 6.654131 7.786649 6.650824 6.645655 6.484866 27 H 6.653244 7.425454 6.728831 5.435322 5.482661 28 H 5.105880 5.477804 5.209103 3.210581 3.580392 29 C 6.684558 5.254443 5.554361 6.007144 7.045118 30 H 6.817106 5.315417 5.541055 6.633282 7.615585 31 H 7.666166 6.202665 6.617479 6.690325 7.760863 32 H 6.701936 5.478440 5.470808 6.024160 7.050603 33 H 6.087450 4.477149 5.454198 5.087972 6.087190 34 H 4.313568 3.037184 4.122245 2.834923 3.839397 16 17 18 19 20 16 H 0.000000 17 H 1.768170 0.000000 18 C 3.315806 4.044246 0.000000 19 C 3.302353 4.562694 1.408825 0.000000 20 C 4.565822 5.895537 2.447575 1.394969 0.000000 21 C 5.576059 6.674224 2.830711 2.417073 1.396646 22 C 5.593260 6.345947 2.446436 2.782826 2.413077 23 C 4.614727 5.128172 1.406455 2.403607 2.784542 24 H 5.086685 5.237529 2.163491 3.397272 3.871982 25 H 6.589677 7.212759 3.426203 3.870106 3.400332 26 H 6.562600 7.721905 3.917801 3.403307 2.158235 27 H 4.982599 6.496599 3.428089 2.155155 1.087299 28 H 2.690545 4.195259 2.167264 1.088836 2.140885 29 C 6.136178 5.773505 6.386531 6.866666 8.026299 30 H 6.904223 6.360731 6.886720 7.524769 8.663255 31 H 6.700787 6.388484 7.272012 7.622399 8.772670 32 H 6.073472 5.987573 5.927658 6.305339 7.358535 33 H 5.320378 4.496342 6.485058 7.051880 8.383417 34 H 3.172054 2.326496 4.589725 5.176238 6.562664 21 22 23 24 25 21 C 0.000000 22 C 1.394992 0.000000 23 C 2.418300 1.397024 0.000000 24 H 3.394599 2.143170 1.087629 0.000000 25 H 2.155987 1.087296 2.155986 2.461081 0.000000 26 H 1.087091 2.157319 3.404933 4.290731 2.486869 27 H 2.157231 3.399916 3.871827 4.959280 4.300994 28 H 3.394141 3.871448 3.398413 4.310639 4.958742 29 C 8.703497 8.346754 7.235099 7.220764 9.089455 30 H 9.204623 8.708197 7.574060 7.413825 9.353099 31 H 9.543927 9.283937 8.201364 8.247945 10.065731 32 H 8.016210 7.736639 6.739078 6.817204 8.477864 33 H 9.147582 8.738260 7.466564 7.391055 9.533928 34 H 7.348513 6.965685 5.674810 5.695667 7.820342 26 27 28 29 30 26 H 0.000000 27 H 2.487258 0.000000 28 H 4.289436 2.458988 0.000000 29 C 9.666548 8.560491 6.544603 0.000000 30 H 10.164339 9.279314 7.323993 1.099572 0.000000 31 H 10.489189 9.213122 7.183950 1.097812 1.758468 32 H 8.927953 7.855885 6.028230 1.089563 1.770734 33 H 10.194337 8.948955 6.620745 2.182480 2.623801 34 H 8.420722 7.173034 4.768587 3.496362 4.096370 31 32 33 34 31 H 0.000000 32 H 1.765728 0.000000 33 H 2.440638 3.095024 0.000000 34 H 4.104334 3.874316 2.255008 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0836034 0.3149745 0.2965137 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.2876577957 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001222 -0.009691 0.009107 Rot= 0.999999 0.000298 -0.000669 -0.000779 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) = -796.931561302 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 -0.000223286 -0.000034347 0.000280116 2 6 0.000221756 0.000092410 -0.000051869 3 6 -0.000543108 -0.000144635 0.000150846 4 1 0.000014854 0.000226279 -0.000006933 5 6 -0.000053192 0.000001867 -0.000112332 6 1 0.000100119 0.000057239 -0.000282527 7 1 0.000004604 0.000001434 0.000000832 8 1 0.000004234 0.000011025 0.000088901 9 14 0.000031293 -0.000191351 0.000028572 10 6 0.000041451 0.000046575 0.000072824 11 1 -0.000045300 -0.000015438 -0.000016069 12 1 -0.000025807 -0.000023070 0.000007366 13 1 0.000045913 -0.000041127 -0.000067353 14 6 -0.000019722 0.000050055 0.000002156 15 1 0.000010302 -0.000011344 -0.000001133 16 1 0.000035438 -0.000014994 0.000013436 17 1 0.000010628 0.000048562 0.000023504 18 6 0.000120973 0.000172648 -0.000243132 19 6 -0.000090177 -0.000075936 0.000084605 20 6 0.000025326 -0.000001796 0.000068214 21 6 0.000045260 0.000040838 -0.000014482 22 6 -0.000036801 -0.000023457 -0.000032624 23 6 -0.000066310 -0.000049173 0.000063892 24 1 0.000025477 -0.000012418 0.000016118 25 1 -0.000008077 0.000003451 0.000006167 26 1 -0.000010812 -0.000010627 0.000003749 27 1 -0.000016168 0.000007936 -0.000027775 28 1 0.000016441 0.000030880 -0.000021222 29 6 -0.000294061 0.000013627 -0.000204290 30 1 0.000090130 0.000100150 0.000083938 31 1 0.000079610 -0.000067822 -0.000037274 32 1 0.000276755 -0.000177086 0.000319018 33 1 0.000103124 0.000075284 -0.000054226 34 1 0.000129132 -0.000085640 -0.000141012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543108 RMS 0.000115253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860417 RMS 0.000146598 Search for a local minimum. Step number 9 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 8 9 ITU= 0 1 1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00082 0.00099 0.00136 0.00185 Eigenvalues --- 0.00288 0.01230 0.01438 0.01734 0.01987 Eigenvalues --- 0.02085 0.02130 0.02146 0.02163 0.02228 Eigenvalues --- 0.02309 0.02492 0.02865 0.03053 0.03184 Eigenvalues --- 0.03266 0.03856 0.04598 0.05006 0.05078 Eigenvalues --- 0.05265 0.05433 0.05467 0.05634 0.05858 Eigenvalues --- 0.06994 0.07193 0.08666 0.09756 0.12963 Eigenvalues --- 0.13419 0.14065 0.14236 0.14901 0.15157 Eigenvalues --- 0.15597 0.15867 0.15941 0.15974 0.16000 Eigenvalues --- 0.16003 0.16019 0.16022 0.16060 0.16258 Eigenvalues --- 0.16341 0.16624 0.16911 0.17484 0.18594 Eigenvalues --- 0.18966 0.19416 0.19767 0.20151 0.20314 Eigenvalues --- 0.21412 0.22008 0.22089 0.23747 0.28414 Eigenvalues --- 0.31420 0.32420 0.33623 0.33740 0.33818 Eigenvalues --- 0.33957 0.34053 0.34085 0.34092 0.34116 Eigenvalues --- 0.34142 0.34242 0.34428 0.34531 0.34684 Eigenvalues --- 0.34845 0.34941 0.35082 0.35126 0.35128 Eigenvalues --- 0.35148 0.35153 0.41352 0.41389 0.44497 Eigenvalues --- 0.45559 0.46186 0.46342 0.57640 1.04729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.27751192D-05 EMin= 1.66739563D-06 Quartic linear search produced a step of 0.08022. Iteration 1 RMS(Cart)= 0.06375789 RMS(Int)= 0.01500521 Iteration 2 RMS(Cart)= 0.02000361 RMS(Int)= 0.00075518 Iteration 3 RMS(Cart)= 0.00080253 RMS(Int)= 0.00001225 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001221 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001221 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53570 -0.00024 0.00003 0.00038 0.00041 2.53612 R2 2.84367 0.00011 -0.00042 -0.00554 -0.00596 2.83771 R3 2.06307 -0.00001 0.00009 0.00124 0.00133 2.06441 R4 2.87648 -0.00040 0.00016 0.00174 0.00190 2.87839 R5 2.06295 -0.00013 0.00003 0.00029 0.00032 2.06327 R6 2.08674 0.00007 -0.00007 -0.00088 -0.00095 2.08579 R7 2.92193 -0.00017 0.00008 0.00124 0.00131 2.92324 R8 3.63990 -0.00011 0.00010 0.00091 0.00101 3.64091 R9 2.06681 0.00019 0.00006 0.00088 0.00094 2.06775 R10 2.07162 0.00000 0.00002 0.00020 0.00022 2.07184 R11 2.07080 0.00001 -0.00003 -0.00049 -0.00052 2.07028 R12 3.57716 -0.00002 -0.00002 -0.00029 -0.00031 3.57685 R13 3.58474 0.00006 0.00000 0.00013 0.00013 3.58487 R14 3.58288 -0.00005 0.00002 0.00016 0.00018 3.58306 R15 2.07195 -0.00001 0.00001 0.00006 0.00007 2.07202 R16 2.07185 0.00001 -0.00001 -0.00003 -0.00004 2.07181 R17 2.07102 0.00001 0.00000 -0.00001 -0.00001 2.07101 R18 2.07203 -0.00001 0.00000 0.00002 0.00003 2.07205 R19 2.07212 0.00002 0.00000 -0.00002 -0.00002 2.07210 R20 2.07122 -0.00002 0.00000 -0.00003 -0.00003 2.07119 R21 2.66229 -0.00008 0.00002 0.00022 0.00025 2.66254 R22 2.65782 0.00009 -0.00003 -0.00028 -0.00030 2.65751 R23 2.63611 0.00003 -0.00001 -0.00015 -0.00016 2.63595 R24 2.05760 0.00003 0.00000 0.00000 0.00000 2.05760 R25 2.63928 -0.00002 0.00001 0.00012 0.00013 2.63941 R26 2.05470 0.00000 0.00000 0.00000 0.00001 2.05470 R27 2.63615 0.00003 -0.00001 -0.00011 -0.00012 2.63603 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63999 -0.00003 0.00001 0.00012 0.00013 2.64013 R30 2.05469 0.00001 0.00000 -0.00002 -0.00003 2.05467 R31 2.05532 -0.00002 0.00000 0.00002 0.00002 2.05534 R32 2.07789 -0.00011 0.00005 0.00060 0.00065 2.07854 R33 2.07456 0.00005 0.00020 0.00268 0.00288 2.07745 R34 2.05898 0.00042 -0.00034 -0.00447 -0.00481 2.05416 A1 2.28583 -0.00053 0.00107 0.01501 0.01607 2.30190 A2 2.01730 0.00022 -0.00024 -0.00357 -0.00381 2.01349 A3 1.97987 0.00031 -0.00083 -0.01138 -0.01221 1.96766 A4 2.30291 -0.00086 0.00101 0.01420 0.01517 2.31808 A5 1.98703 0.00037 -0.00043 -0.00598 -0.00645 1.98058 A6 1.99323 0.00049 -0.00058 -0.00831 -0.00893 1.98430 A7 1.88655 -0.00005 -0.00006 -0.00203 -0.00207 1.88448 A8 2.02789 -0.00042 0.00052 0.00727 0.00779 2.03569 A9 1.92130 0.00050 -0.00045 -0.00474 -0.00519 1.91611 A10 1.88127 0.00009 -0.00031 -0.00606 -0.00637 1.87490 A11 1.81847 -0.00014 0.00042 0.00675 0.00717 1.82564 A12 1.91594 0.00003 -0.00012 -0.00119 -0.00130 1.91464 A13 1.97148 -0.00034 0.00007 -0.00016 -0.00009 1.97138 A14 1.93572 0.00005 0.00010 0.00154 0.00163 1.93735 A15 1.93471 0.00009 0.00006 0.00133 0.00138 1.93610 A16 1.85987 0.00013 -0.00038 -0.00536 -0.00574 1.85413 A17 1.87568 0.00014 0.00007 0.00146 0.00153 1.87721 A18 1.88224 -0.00004 0.00007 0.00101 0.00108 1.88332 A19 1.92366 -0.00008 -0.00001 -0.00067 -0.00068 1.92298 A20 1.92428 0.00011 0.00004 0.00109 0.00113 1.92541 A21 1.89244 -0.00005 0.00009 0.00092 0.00101 1.89345 A22 1.90985 0.00005 -0.00009 -0.00060 -0.00069 1.90917 A23 1.92360 0.00004 0.00000 -0.00006 -0.00006 1.92354 A24 1.88968 -0.00007 -0.00003 -0.00066 -0.00069 1.88899 A25 1.94563 0.00008 -0.00010 -0.00065 -0.00075 1.94489 A26 1.92396 0.00004 -0.00006 -0.00072 -0.00077 1.92319 A27 1.95953 -0.00012 0.00013 0.00103 0.00116 1.96069 A28 1.87791 -0.00004 -0.00001 -0.00006 -0.00007 1.87783 A29 1.88067 0.00004 -0.00002 -0.00002 -0.00004 1.88063 A30 1.87265 0.00001 0.00005 0.00043 0.00048 1.87313 A31 1.92432 -0.00002 -0.00003 -0.00051 -0.00054 1.92378 A32 1.95207 -0.00006 0.00002 0.00007 0.00009 1.95216 A33 1.95690 0.00009 0.00001 0.00035 0.00036 1.95726 A34 1.87486 0.00001 0.00000 0.00000 0.00000 1.87486 A35 1.87576 -0.00003 -0.00002 -0.00015 -0.00017 1.87559 A36 1.87621 0.00000 0.00001 0.00024 0.00025 1.87646 A37 2.09995 0.00016 -0.00008 -0.00077 -0.00085 2.09910 A38 2.13686 -0.00014 0.00006 0.00066 0.00072 2.13759 A39 2.04638 -0.00002 0.00001 0.00011 0.00012 2.04650 A40 2.12243 0.00002 -0.00001 -0.00006 -0.00007 2.12236 A41 2.09165 0.00001 0.00000 -0.00003 -0.00004 2.09161 A42 2.06911 -0.00003 0.00001 0.00009 0.00011 2.06921 A43 2.09363 0.00001 -0.00001 -0.00006 -0.00007 2.09356 A44 2.09431 -0.00004 0.00002 0.00018 0.00020 2.09452 A45 2.09524 0.00003 -0.00002 -0.00012 -0.00014 2.09511 A46 2.08789 -0.00002 0.00001 0.00009 0.00010 2.08799 A47 2.09718 0.00002 -0.00002 -0.00014 -0.00015 2.09702 A48 2.09812 0.00000 0.00000 0.00005 0.00005 2.09817 A49 2.09489 0.00001 -0.00001 -0.00003 -0.00004 2.09485 A50 2.09565 0.00000 0.00000 0.00005 0.00006 2.09571 A51 2.09265 -0.00001 0.00000 -0.00002 -0.00002 2.09263 A52 2.12117 0.00000 0.00000 -0.00004 -0.00004 2.12112 A53 2.09060 0.00003 -0.00002 -0.00008 -0.00010 2.09050 A54 2.07141 -0.00003 0.00002 0.00013 0.00014 2.07156 A55 1.94457 -0.00013 -0.00071 -0.01028 -0.01102 1.93354 A56 1.91415 0.00019 -0.00032 -0.00392 -0.00429 1.90986 A57 1.98097 -0.00006 0.00083 0.01165 0.01249 1.99346 A58 1.85544 0.00004 -0.00044 -0.00578 -0.00632 1.84912 A59 1.88445 -0.00004 0.00043 0.00534 0.00580 1.89025 A60 1.87890 0.00001 0.00017 0.00235 0.00250 1.88140 D1 -0.05448 0.00022 0.00076 0.01837 0.01914 -0.03534 D2 3.07982 0.00021 0.00002 0.00207 0.00209 3.08191 D3 3.11001 0.00020 0.00073 0.01493 0.01567 3.12568 D4 -0.03889 0.00019 -0.00001 -0.00136 -0.00137 -0.04026 D5 1.91323 -0.00007 0.01939 0.25835 0.27770 2.19093 D6 -2.32053 0.00003 0.01820 0.24253 0.26077 -2.05976 D7 -0.21846 0.00013 0.01874 0.25055 0.26932 0.05086 D8 -1.25087 -0.00005 0.01943 0.26180 0.28117 -0.96969 D9 0.79856 0.00004 0.01823 0.24598 0.26425 1.06280 D10 2.90063 0.00015 0.01878 0.25400 0.27279 -3.10977 D11 1.57080 0.00013 0.00000 0.00000 0.00000 1.57080 D12 -0.54550 0.00034 0.00010 0.00454 0.00464 -0.54086 D13 -2.73658 0.00020 0.00023 0.00446 0.00470 -2.73188 D14 -1.56348 0.00014 0.00074 0.01633 0.01707 -1.54641 D15 2.60341 0.00034 0.00084 0.02087 0.02170 2.62511 D16 0.41234 0.00021 0.00097 0.02079 0.02176 0.43410 D17 1.27912 -0.00023 0.00454 0.06476 0.06929 1.34841 D18 -2.91747 -0.00026 0.00417 0.05887 0.06303 -2.85444 D19 -0.82708 -0.00023 0.00436 0.06203 0.06638 -0.76069 D20 -0.83999 0.00004 0.00450 0.06718 0.07168 -0.76831 D21 1.24661 0.00001 0.00413 0.06129 0.06542 1.31202 D22 -2.94619 0.00004 0.00432 0.06444 0.06877 -2.87742 D23 -2.81028 0.00015 0.00423 0.06303 0.06725 -2.74302 D24 -0.72368 0.00012 0.00386 0.05714 0.06099 -0.66269 D25 1.36671 0.00015 0.00405 0.06029 0.06435 1.43106 D26 1.18009 -0.00006 0.00031 0.00439 0.00470 1.18479 D27 -0.93018 -0.00014 0.00040 0.00487 0.00527 -0.92491 D28 -2.99615 -0.00009 0.00036 0.00449 0.00485 -2.99130 D29 -3.08393 0.00004 0.00026 0.00343 0.00369 -3.08025 D30 1.08898 -0.00004 0.00035 0.00391 0.00425 1.09324 D31 -0.97698 0.00001 0.00031 0.00353 0.00383 -0.97315 D32 -1.07331 0.00008 0.00006 -0.00061 -0.00055 -1.07386 D33 3.09961 0.00000 0.00015 -0.00013 0.00002 3.09963 D34 1.03364 0.00005 0.00011 -0.00051 -0.00040 1.03324 D35 -3.12849 -0.00007 0.00042 0.00282 0.00323 -3.12526 D36 -1.04416 -0.00005 0.00031 0.00185 0.00215 -1.04201 D37 1.04260 -0.00009 0.00042 0.00258 0.00300 1.04560 D38 -1.00961 0.00005 0.00041 0.00335 0.00375 -1.00586 D39 1.07472 0.00007 0.00030 0.00238 0.00268 1.07740 D40 -3.12171 0.00003 0.00040 0.00311 0.00352 -3.11819 D41 1.06653 0.00001 0.00031 0.00214 0.00245 1.06898 D42 -3.13232 0.00004 0.00020 0.00117 0.00137 -3.13096 D43 -1.04556 -0.00001 0.00031 0.00190 0.00221 -1.04335 D44 -3.06080 0.00003 0.00035 0.00607 0.00642 -3.05437 D45 -0.97589 0.00000 0.00034 0.00578 0.00612 -0.96977 D46 1.13319 0.00002 0.00038 0.00638 0.00676 1.13995 D47 1.10388 0.00003 0.00039 0.00660 0.00699 1.11087 D48 -3.09439 -0.00001 0.00039 0.00631 0.00669 -3.08770 D49 -0.98532 0.00002 0.00042 0.00691 0.00733 -0.97799 D50 -0.99314 0.00000 0.00047 0.00742 0.00788 -0.98526 D51 1.09177 -0.00004 0.00046 0.00712 0.00758 1.09935 D52 -3.08234 -0.00002 0.00050 0.00773 0.00822 -3.07412 D53 1.15999 0.00006 -0.00160 -0.01876 -0.02036 1.13962 D54 -1.98057 0.00008 -0.00196 -0.02257 -0.02453 -2.00510 D55 -3.01621 -0.00004 -0.00155 -0.01905 -0.02060 -3.03681 D56 0.12642 -0.00002 -0.00191 -0.02286 -0.02477 0.10165 D57 -0.92780 -0.00001 -0.00168 -0.02021 -0.02189 -0.94969 D58 2.21484 0.00002 -0.00205 -0.02402 -0.02606 2.18877 D59 -3.13933 0.00002 -0.00036 -0.00381 -0.00417 3.13969 D60 0.00521 0.00002 -0.00038 -0.00400 -0.00437 0.00083 D61 0.00127 0.00000 -0.00001 -0.00019 -0.00021 0.00106 D62 -3.13737 0.00000 -0.00003 -0.00038 -0.00041 -3.13779 D63 3.14034 -0.00002 0.00037 0.00393 0.00431 -3.13854 D64 -0.00381 -0.00001 0.00037 0.00399 0.00436 0.00055 D65 -0.00025 0.00000 0.00002 0.00024 0.00026 0.00001 D66 3.13879 0.00001 0.00002 0.00029 0.00031 3.13911 D67 -0.00111 0.00000 -0.00001 -0.00006 -0.00007 -0.00118 D68 -3.14105 0.00000 0.00001 0.00007 0.00008 -3.14097 D69 3.13757 0.00000 0.00001 0.00013 0.00014 3.13770 D70 -0.00237 -0.00001 0.00003 0.00026 0.00029 -0.00208 D71 -0.00010 0.00000 0.00003 0.00028 0.00030 0.00020 D72 -3.14035 -0.00001 0.00003 0.00019 0.00022 -3.14013 D73 3.13983 0.00001 0.00001 0.00014 0.00015 3.13998 D74 -0.00042 0.00000 0.00001 0.00006 0.00007 -0.00035 D75 0.00111 0.00000 -0.00002 -0.00023 -0.00025 0.00085 D76 -3.14019 0.00000 -0.00004 -0.00041 -0.00045 -3.14064 D77 3.14135 0.00000 -0.00002 -0.00015 -0.00017 3.14118 D78 0.00006 0.00001 -0.00004 -0.00033 -0.00037 -0.00031 D79 -0.00093 0.00000 0.00000 -0.00003 -0.00003 -0.00096 D80 -3.14000 -0.00001 0.00000 -0.00008 -0.00009 -3.14008 D81 3.14036 0.00000 0.00001 0.00015 0.00016 3.14053 D82 0.00130 -0.00001 0.00001 0.00009 0.00011 0.00141 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.556903 0.001800 NO RMS Displacement 0.079417 0.001200 NO Predicted change in Energy=-1.973533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046521 0.040742 -0.156579 2 6 0 0.524310 0.821749 0.824674 3 6 0 1.558379 0.592709 1.919348 4 1 0 2.545563 0.885743 1.522027 5 6 0 1.686891 -0.850579 2.460963 6 1 0 2.242150 -1.510992 1.788041 7 1 0 2.223786 -0.865250 3.416762 8 1 0 0.699702 -1.297410 2.622258 9 14 0 1.242192 1.808790 3.379929 10 6 0 -0.379848 1.373162 4.252777 11 1 0 -0.588509 2.063694 5.078526 12 1 0 -1.217498 1.436367 3.548262 13 1 0 -0.373018 0.356213 4.661229 14 6 0 1.155285 3.593859 2.743766 15 1 0 1.064341 4.291872 3.584468 16 1 0 2.055481 3.871381 2.182551 17 1 0 0.293520 3.756651 2.086398 18 6 0 2.693661 1.681462 4.593235 19 6 0 3.985638 2.082739 4.199626 20 6 0 5.072672 2.003164 5.070101 21 6 0 4.893170 1.517559 6.367322 22 6 0 3.624244 1.114458 6.783448 23 6 0 2.541423 1.196474 5.904446 24 1 0 1.561383 0.877647 6.252048 25 1 0 3.476175 0.736151 7.791982 26 1 0 5.737827 1.455430 7.048844 27 1 0 6.058585 2.320589 4.739281 28 1 0 4.150624 2.468203 3.194757 29 6 0 0.383454 -1.361200 -0.576098 30 1 0 -0.519624 -1.988569 -0.601919 31 1 0 0.773967 -1.351496 -1.603692 32 1 0 1.121027 -1.850382 0.055005 33 1 0 -0.719296 0.497776 -0.787501 34 1 0 0.100403 1.827937 0.825175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342055 0.000000 3 C 2.626757 1.523177 0.000000 4 H 3.126813 2.139126 1.103751 0.000000 5 C 3.215089 2.612607 1.546914 2.152611 0.000000 6 H 3.318164 3.052987 2.215929 2.430465 1.094204 7 H 4.281364 3.528896 2.193322 2.599912 1.096369 8 H 3.152655 2.784404 2.191794 3.063311 1.095544 9 Si 4.130679 2.831771 1.926688 2.450019 2.848596 10 C 4.625966 3.587959 3.132208 4.031453 3.525200 11 H 5.648178 4.569031 4.093083 4.884533 4.530128 12 H 4.155883 3.290833 3.327253 4.309228 3.853286 13 H 4.846320 3.967502 3.362163 4.318925 3.246651 14 C 4.718686 3.430107 3.138320 3.280154 4.485043 15 H 5.753564 4.466525 4.086626 4.248459 5.300437 16 H 4.917443 3.672679 3.326572 3.096855 4.744500 17 H 4.347405 3.202945 3.411496 3.692198 4.827872 18 C 5.679793 4.432521 3.102245 3.176070 3.459971 19 C 6.217951 4.996117 3.648485 3.267438 4.112364 20 C 7.512089 6.333007 4.926143 4.497081 5.139549 21 C 8.260283 7.091688 5.635659 5.421009 5.581034 22 C 7.881430 6.723262 5.310319 5.375725 5.128214 23 C 6.655545 5.478434 4.148725 4.393423 4.096123 24 H 6.638201 5.525850 4.342060 4.831332 4.168314 25 H 8.684800 7.567312 6.179511 6.340407 5.842860 26 H 9.290341 8.143869 6.672617 6.407870 6.540368 27 H 8.081588 6.942541 5.584752 4.975021 5.861634 28 H 5.828179 4.634464 3.444398 2.806853 4.197945 29 C 1.501653 2.597551 3.380156 3.758403 3.344162 30 H 2.153359 3.320069 4.163878 4.708311 3.942712 31 H 2.135800 3.268377 4.099639 4.232483 4.195923 32 H 2.185333 2.844073 3.104149 3.415822 2.666166 33 H 1.092437 2.061704 3.538904 4.017928 4.261492 34 H 2.039806 1.091838 2.201975 2.711483 3.516702 6 7 8 9 10 6 H 0.000000 7 H 1.752157 0.000000 8 H 1.766545 1.772240 0.000000 9 Si 3.815099 2.848750 3.242968 0.000000 10 C 4.611740 3.533882 3.309982 1.892789 0.000000 11 H 5.623015 4.387388 4.357724 2.510313 1.096464 12 H 4.873856 4.142122 3.465066 2.493413 1.096354 13 H 4.310542 3.127949 2.835949 2.522026 1.095931 14 C 5.306052 4.634466 4.913943 1.897031 3.092773 15 H 6.187699 5.288511 5.683211 2.497832 3.324333 16 H 5.400039 4.897681 5.361706 2.519808 4.056817 17 H 5.624432 5.182448 5.098595 2.523363 3.290539 18 C 4.273727 2.844401 4.090759 1.896072 3.107639 19 C 4.665876 3.522448 4.971004 2.876360 4.423098 20 C 5.579701 4.367777 6.000716 4.191305 5.549315 21 C 6.096708 4.637800 6.287665 4.726413 5.683034 22 C 5.810100 4.149108 5.628993 4.211913 4.743836 23 C 4.936064 3.246563 4.514882 2.904500 3.360514 24 H 5.108463 3.393422 4.318419 3.036112 2.830370 25 H 6.528383 4.824470 6.210493 5.060380 5.272634 26 H 6.978214 5.561120 7.249518 5.813479 6.726865 27 H 6.160845 5.157937 6.803627 5.030648 6.525928 28 H 4.631966 3.856669 5.139695 2.987991 4.779509 29 C 3.011036 4.424446 3.214586 5.141636 5.601554 30 H 3.683393 4.993791 3.515647 5.777461 5.906679 31 H 3.699304 5.248178 4.226948 5.919723 6.561500 32 H 2.091773 3.672598 2.659714 4.945639 5.501378 33 H 4.408937 5.309934 4.106422 4.788910 5.126981 34 H 4.081989 4.298643 3.654649 2.798359 3.490833 11 12 13 14 15 11 H 0.000000 12 H 1.769427 0.000000 13 H 1.770893 1.765949 0.000000 14 C 3.291402 3.306370 4.061370 0.000000 15 H 3.151015 3.655408 4.326063 1.096482 0.000000 16 H 4.317995 4.301959 4.939419 1.096510 1.767638 17 H 3.549212 3.131124 4.317060 1.096027 1.767722 18 C 3.339798 4.055762 3.341471 3.073174 3.238292 19 C 4.657858 5.283435 4.710822 3.523337 3.713847 20 C 5.661511 6.496421 5.703960 4.825771 4.848918 21 C 5.657567 6.730078 5.656166 5.604727 5.486440 22 C 4.642747 5.832025 4.588774 5.344363 5.184837 23 C 3.351222 4.442819 3.278047 4.202229 4.140719 24 H 2.721377 3.917244 2.558222 4.455419 4.361188 25 H 5.064274 6.366320 4.976168 6.248000 6.013590 26 H 6.653921 7.786590 6.652173 6.641255 6.472154 27 H 6.660701 7.425750 6.725354 5.444782 5.491997 28 H 5.115818 5.477808 5.203304 3.231493 3.605938 29 C 6.682019 5.234480 5.563394 6.014136 7.052031 30 H 6.978040 5.425977 5.763700 6.720301 7.712246 31 H 7.627050 6.187144 6.594019 6.595630 7.671306 32 H 6.593804 5.336128 5.321516 6.072098 7.084321 33 H 6.072847 4.464079 5.461557 5.056642 6.057280 34 H 4.315225 3.050474 4.135868 2.812872 3.822807 16 17 18 19 20 16 H 0.000000 17 H 1.768309 0.000000 18 C 3.318797 4.043677 0.000000 19 C 3.315619 4.571591 1.408955 0.000000 20 C 4.575109 5.900635 2.447567 1.394885 0.000000 21 C 5.577209 6.670579 2.830563 2.417013 1.396716 22 C 5.588371 6.335392 2.446326 2.782860 2.413152 23 C 4.609096 5.117135 1.406295 2.403671 2.784619 24 H 5.076158 5.220036 2.163292 3.397307 3.872072 25 H 6.581319 7.197667 3.426066 3.870126 3.400407 26 H 6.563330 7.717641 3.917659 3.403194 2.158210 27 H 4.996666 6.506616 3.428196 2.155206 1.087302 28 H 2.717185 4.214951 2.167358 1.088836 2.140876 29 C 6.147009 5.769694 6.427819 6.902462 8.073863 30 H 6.980220 6.394983 7.126287 7.741303 8.909518 31 H 6.576957 6.319870 7.161422 7.469090 8.618127 32 H 6.175616 6.020809 5.961764 6.391660 7.457647 33 H 5.282216 4.461542 6.480872 7.037041 8.374042 34 H 3.136952 2.312556 4.576540 5.152367 6.540150 21 22 23 24 25 21 C 0.000000 22 C 1.394928 0.000000 23 C 2.418277 1.397094 0.000000 24 H 3.394640 2.143330 1.087638 0.000000 25 H 2.155953 1.087282 2.156027 2.461269 0.000000 26 H 1.087096 2.157297 3.404953 4.290851 2.486904 27 H 2.157213 3.399910 3.871908 4.959372 4.300962 28 H 3.394152 3.871486 3.398417 4.310576 4.958767 29 C 8.765607 8.413948 7.293557 7.281725 9.164528 30 H 9.495346 9.019095 7.864306 7.715092 9.687523 31 H 9.419999 9.195060 8.123312 8.203764 9.996944 32 H 8.088104 7.767130 6.746615 6.785233 8.491036 33 H 9.150477 8.750194 7.476806 7.409524 9.553341 34 H 7.333644 6.958988 5.670654 5.699864 7.818199 26 27 28 29 30 26 H 0.000000 27 H 2.487060 0.000000 28 H 4.289396 2.459200 0.000000 29 C 9.733574 8.603252 6.563173 0.000000 30 H 10.466662 9.506319 7.489244 1.099914 0.000000 31 H 10.362680 9.035746 7.001216 1.099338 1.755787 32 H 9.008719 7.982414 6.138947 1.087016 1.772676 33 H 10.199012 8.933512 6.592198 2.171760 2.501245 34 H 8.405556 7.145829 4.735942 3.494893 4.121499 31 32 33 34 31 H 0.000000 32 H 1.766526 0.000000 33 H 2.513128 3.100073 0.000000 34 H 4.057324 3.894209 2.245430 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0931517 0.3129470 0.2951700 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.6391042580 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.002517 -0.011113 0.010703 Rot= 0.999999 0.000320 -0.000836 -0.000947 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) = -796.931348809 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 -0.001891893 0.000343605 0.001176240 2 6 0.001162578 0.000725516 -0.000319468 3 6 -0.001375252 -0.001085906 0.000397298 4 1 -0.000094290 0.001096598 0.000050346 5 6 -0.000413028 -0.000363406 -0.000594271 6 1 -0.000096216 -0.000059402 -0.001442383 7 1 -0.000043565 -0.000027934 -0.000008502 8 1 -0.000018142 0.000140236 0.000449784 9 14 0.000172936 -0.000253496 -0.000046146 10 6 0.000023573 0.000064523 0.000077452 11 1 -0.000067109 -0.000025150 -0.000024748 12 1 -0.000041849 -0.000037758 0.000027548 13 1 0.000095043 -0.000065172 -0.000117149 14 6 -0.000042114 0.000092974 0.000026059 15 1 0.000018662 -0.000007743 -0.000003840 16 1 0.000058191 -0.000021171 0.000021248 17 1 0.000020665 0.000085358 0.000047230 18 6 0.000207503 0.000260909 -0.000386765 19 6 -0.000149443 -0.000109752 0.000122722 20 6 0.000040295 0.000000145 0.000114205 21 6 0.000068301 0.000047332 -0.000022692 22 6 -0.000054901 -0.000044009 -0.000052208 23 6 -0.000104335 -0.000087576 0.000096896 24 1 0.000032263 -0.000016880 0.000024388 25 1 -0.000007044 0.000004903 0.000014299 26 1 -0.000017021 -0.000020901 0.000007962 27 1 -0.000021316 0.000003163 -0.000040085 28 1 0.000024919 0.000037602 -0.000035461 29 6 -0.001073062 -0.000137217 -0.001553991 30 1 0.000725711 0.000231768 0.000698357 31 1 0.000345188 -0.000462246 0.000032139 32 1 0.001495911 -0.000719286 0.001709371 33 1 0.000695614 0.000541736 -0.000114854 34 1 0.000323228 -0.000131364 -0.000330979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891893 RMS 0.000511716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005649268 RMS 0.000826606 Search for a local minimum. Step number 10 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 9 10 DE= 2.12D-04 DEPred=-1.97D-05 R=-1.08D+01 Trust test=-1.08D+01 RLast= 6.99D-01 DXMaxT set to 3.68D-01 ITU= -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00075 0.00088 0.00099 0.00129 0.00192 Eigenvalues --- 0.00295 0.00595 0.01436 0.01727 0.01988 Eigenvalues --- 0.02083 0.02130 0.02146 0.02163 0.02223 Eigenvalues --- 0.02309 0.02487 0.02718 0.03016 0.03119 Eigenvalues --- 0.03220 0.03621 0.04474 0.04891 0.05077 Eigenvalues --- 0.05258 0.05407 0.05454 0.05619 0.05762 Eigenvalues --- 0.06963 0.07085 0.08655 0.09747 0.12838 Eigenvalues --- 0.13372 0.14007 0.14130 0.14931 0.15036 Eigenvalues --- 0.15296 0.15878 0.15937 0.15964 0.15999 Eigenvalues --- 0.16003 0.16018 0.16022 0.16059 0.16243 Eigenvalues --- 0.16293 0.16555 0.16705 0.17184 0.18223 Eigenvalues --- 0.18680 0.19353 0.19766 0.20052 0.20274 Eigenvalues --- 0.20872 0.22008 0.22070 0.23719 0.28262 Eigenvalues --- 0.30964 0.32409 0.33595 0.33756 0.33817 Eigenvalues --- 0.33921 0.34049 0.34085 0.34092 0.34116 Eigenvalues --- 0.34145 0.34242 0.34405 0.34536 0.34588 Eigenvalues --- 0.34736 0.34914 0.35061 0.35126 0.35128 Eigenvalues --- 0.35145 0.35153 0.41349 0.41388 0.44420 Eigenvalues --- 0.45557 0.46150 0.46342 0.55038 0.69946 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.70789371D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.03658 0.96342 Iteration 1 RMS(Cart)= 0.05454630 RMS(Int)= 0.01109039 Iteration 2 RMS(Cart)= 0.01469869 RMS(Int)= 0.00041023 Iteration 3 RMS(Cart)= 0.00043796 RMS(Int)= 0.00000673 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000673 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00141 -0.00040 -0.00011 -0.00051 2.53561 R2 2.83771 0.00110 0.00574 0.00036 0.00611 2.84382 R3 2.06441 -0.00019 -0.00128 0.00007 -0.00122 2.06319 R4 2.87839 -0.00208 -0.00183 -0.00142 -0.00326 2.87513 R5 2.06327 -0.00025 -0.00031 -0.00036 -0.00067 2.06261 R6 2.08579 0.00019 0.00092 0.00043 0.00134 2.08713 R7 2.92324 -0.00031 -0.00126 0.00004 -0.00122 2.92202 R8 3.64091 -0.00023 -0.00097 -0.00103 -0.00201 3.63890 R9 2.06775 0.00087 -0.00090 0.00058 -0.00032 2.06742 R10 2.07184 -0.00003 -0.00021 0.00002 -0.00019 2.07164 R11 2.07028 0.00003 0.00050 0.00005 0.00055 2.07083 R12 3.57685 -0.00002 0.00030 -0.00084 -0.00054 3.57631 R13 3.58487 0.00011 -0.00012 0.00055 0.00042 3.58529 R14 3.58306 -0.00008 -0.00017 -0.00023 -0.00040 3.58266 R15 2.07202 -0.00002 -0.00007 -0.00020 -0.00026 2.07175 R16 2.07181 0.00001 0.00004 0.00026 0.00030 2.07211 R17 2.07101 0.00001 0.00001 0.00006 0.00007 2.07108 R18 2.07205 -0.00001 -0.00003 -0.00007 -0.00009 2.07196 R19 2.07210 0.00004 0.00002 0.00016 0.00018 2.07228 R20 2.07119 -0.00003 0.00003 0.00002 0.00005 2.07124 R21 2.66254 -0.00013 -0.00024 -0.00051 -0.00074 2.66179 R22 2.65751 0.00014 0.00029 0.00055 0.00084 2.65835 R23 2.63595 0.00006 0.00015 0.00014 0.00030 2.63625 R24 2.05760 0.00005 0.00000 0.00019 0.00019 2.05779 R25 2.63941 -0.00003 -0.00013 -0.00020 -0.00032 2.63909 R26 2.05470 0.00000 0.00000 -0.00002 -0.00002 2.05468 R27 2.63603 0.00003 0.00012 0.00024 0.00036 2.63639 R28 2.05431 -0.00001 -0.00001 -0.00004 -0.00005 2.05427 R29 2.64013 -0.00004 -0.00013 -0.00019 -0.00032 2.63981 R30 2.05467 0.00001 0.00003 0.00002 0.00004 2.05471 R31 2.05534 -0.00002 -0.00002 -0.00009 -0.00011 2.05523 R32 2.07854 -0.00074 -0.00062 -0.00090 -0.00152 2.07701 R33 2.07745 0.00008 -0.00278 0.00019 -0.00259 2.07486 R34 2.05416 0.00233 0.00464 0.00099 0.00562 2.05979 A1 2.30190 -0.00432 -0.01548 0.00327 -0.01221 2.28969 A2 2.01349 0.00171 0.00367 -0.00163 0.00204 2.01553 A3 1.96766 0.00261 0.01176 -0.00160 0.01016 1.97782 A4 2.31808 -0.00565 -0.01462 0.00310 -0.01151 2.30657 A5 1.98058 0.00273 0.00621 -0.00044 0.00578 1.98636 A6 1.98430 0.00292 0.00860 -0.00322 0.00539 1.98969 A7 1.88448 0.00007 0.00200 -0.00492 -0.00298 1.88150 A8 2.03569 -0.00264 -0.00751 0.00249 -0.00505 2.03064 A9 1.91611 0.00181 0.00500 0.00542 0.01043 1.92654 A10 1.87490 0.00068 0.00614 -0.00988 -0.00377 1.87113 A11 1.82564 -0.00083 -0.00691 0.00765 0.00075 1.82639 A12 1.91464 0.00101 0.00125 -0.00059 0.00066 1.91530 A13 1.97138 -0.00123 0.00009 -0.00228 -0.00219 1.96920 A14 1.93735 0.00032 -0.00157 0.00059 -0.00098 1.93638 A15 1.93610 0.00014 -0.00133 0.00179 0.00046 1.93655 A16 1.85413 0.00065 0.00553 -0.00181 0.00372 1.85785 A17 1.87721 0.00039 -0.00148 0.00200 0.00052 1.87773 A18 1.88332 -0.00020 -0.00104 -0.00034 -0.00137 1.88194 A19 1.92298 -0.00019 0.00066 -0.00176 -0.00111 1.92187 A20 1.92541 0.00023 -0.00108 0.00147 0.00039 1.92579 A21 1.89345 -0.00007 -0.00098 -0.00012 -0.00110 1.89235 A22 1.90917 0.00008 0.00066 0.00268 0.00335 1.91251 A23 1.92354 0.00009 0.00006 -0.00018 -0.00012 1.92341 A24 1.88899 -0.00013 0.00067 -0.00212 -0.00145 1.88754 A25 1.94489 0.00013 0.00072 0.00235 0.00307 1.94795 A26 1.92319 0.00008 0.00075 -0.00105 -0.00030 1.92289 A27 1.96069 -0.00023 -0.00112 -0.00157 -0.00269 1.95800 A28 1.87783 -0.00007 0.00007 -0.00008 -0.00001 1.87783 A29 1.88063 0.00008 0.00004 0.00094 0.00098 1.88161 A30 1.87313 0.00002 -0.00046 -0.00061 -0.00107 1.87206 A31 1.92378 -0.00002 0.00052 -0.00077 -0.00025 1.92353 A32 1.95216 -0.00009 -0.00008 -0.00182 -0.00190 1.95026 A33 1.95726 0.00015 -0.00035 0.00203 0.00168 1.95894 A34 1.87486 0.00001 0.00000 -0.00042 -0.00042 1.87444 A35 1.87559 -0.00005 0.00016 0.00032 0.00048 1.87607 A36 1.87646 0.00000 -0.00024 0.00067 0.00043 1.87689 A37 2.09910 0.00026 0.00082 0.00209 0.00291 2.10201 A38 2.13759 -0.00024 -0.00070 -0.00158 -0.00228 2.13531 A39 2.04650 -0.00002 -0.00012 -0.00051 -0.00063 2.04587 A40 2.12236 0.00002 0.00007 0.00048 0.00054 2.12290 A41 2.09161 0.00001 0.00004 0.00016 0.00020 2.09181 A42 2.06921 -0.00004 -0.00010 -0.00064 -0.00074 2.06847 A43 2.09356 0.00002 0.00007 0.00007 0.00014 2.09370 A44 2.09452 -0.00005 -0.00020 -0.00069 -0.00088 2.09364 A45 2.09511 0.00004 0.00013 0.00061 0.00075 2.09585 A46 2.08799 -0.00003 -0.00010 -0.00039 -0.00049 2.08750 A47 2.09702 0.00004 0.00015 0.00040 0.00055 2.09757 A48 2.09817 -0.00001 -0.00005 -0.00001 -0.00006 2.09811 A49 2.09485 0.00002 0.00004 0.00025 0.00029 2.09513 A50 2.09571 -0.00001 -0.00006 0.00018 0.00012 2.09583 A51 2.09263 -0.00001 0.00002 -0.00042 -0.00041 2.09223 A52 2.12112 0.00000 0.00004 0.00011 0.00015 2.12127 A53 2.09050 0.00004 0.00010 0.00064 0.00074 2.09124 A54 2.07156 -0.00004 -0.00014 -0.00074 -0.00088 2.07067 A55 1.93354 0.00005 0.01062 -0.00306 0.00755 1.94110 A56 1.90986 0.00106 0.00413 0.00150 0.00565 1.91550 A57 1.99346 -0.00103 -0.01203 0.00131 -0.01072 1.98273 A58 1.84912 0.00012 0.00609 0.00057 0.00667 1.85579 A59 1.89025 -0.00005 -0.00558 -0.00090 -0.00650 1.88375 A60 1.88140 -0.00008 -0.00241 0.00062 -0.00178 1.87962 D1 -0.03534 0.00033 -0.01844 0.02936 0.01091 -0.02443 D2 3.08191 0.00048 -0.00202 -0.00164 -0.00365 3.07826 D3 3.12568 0.00043 -0.01510 0.02717 0.01207 3.13774 D4 -0.04026 0.00058 0.00132 -0.00383 -0.00250 -0.04276 D5 2.19093 -0.00058 -0.26754 0.00672 -0.26081 1.93012 D6 -2.05976 0.00024 -0.25123 0.00653 -0.24471 -2.30447 D7 0.05086 0.00021 -0.25946 0.00932 -0.25016 -0.19931 D8 -0.96969 -0.00068 -0.27089 0.00886 -0.26201 -1.23170 D9 1.06280 0.00014 -0.25458 0.00867 -0.24591 0.81690 D10 -3.10977 0.00011 -0.26281 0.01146 -0.25136 2.92206 D11 1.57080 0.00049 0.00000 0.00000 0.00000 1.57080 D12 -0.54086 0.00134 -0.00447 0.01508 0.01060 -0.53026 D13 -2.73188 0.00048 -0.00453 0.00916 0.00463 -2.72725 D14 -1.54641 0.00034 -0.01644 0.03101 0.01458 -1.53183 D15 2.62511 0.00119 -0.02091 0.04609 0.02518 2.65029 D16 0.43410 0.00033 -0.02097 0.04017 0.01921 0.45331 D17 1.34841 -0.00122 -0.06676 0.00865 -0.05809 1.29032 D18 -2.85444 -0.00100 -0.06073 0.00522 -0.05550 -2.90994 D19 -0.76069 -0.00096 -0.06396 0.00637 -0.05757 -0.81827 D20 -0.76831 -0.00007 -0.06906 0.02109 -0.04798 -0.81629 D21 1.31202 0.00014 -0.06302 0.01765 -0.04538 1.26664 D22 -2.87742 0.00019 -0.06625 0.01880 -0.04746 -2.92488 D23 -2.74302 0.00004 -0.06479 0.01758 -0.04722 -2.79024 D24 -0.66269 0.00026 -0.05876 0.01414 -0.04462 -0.70731 D25 1.43106 0.00031 -0.06199 0.01530 -0.04670 1.38436 D26 1.18479 -0.00056 -0.00453 0.01008 0.00555 1.19034 D27 -0.92491 -0.00069 -0.00508 0.00692 0.00184 -0.92307 D28 -2.99130 -0.00062 -0.00467 0.00871 0.00404 -2.98726 D29 -3.08025 -0.00008 -0.00355 0.01089 0.00734 -3.07290 D30 1.09324 -0.00020 -0.00410 0.00773 0.00364 1.09687 D31 -0.97315 -0.00013 -0.00369 0.00952 0.00583 -0.96732 D32 -1.07386 0.00074 0.00053 0.00316 0.00368 -1.07018 D33 3.09963 0.00061 -0.00002 0.00000 -0.00003 3.09960 D34 1.03324 0.00068 0.00039 0.00179 0.00217 1.03541 D35 -3.12526 -0.00014 -0.00312 -0.00437 -0.00749 -3.13275 D36 -1.04201 -0.00009 -0.00208 -0.00365 -0.00572 -1.04773 D37 1.04560 -0.00016 -0.00289 -0.00616 -0.00905 1.03655 D38 -1.00586 0.00008 -0.00362 -0.00194 -0.00556 -1.01141 D39 1.07740 0.00013 -0.00258 -0.00121 -0.00379 1.07361 D40 -3.11819 0.00006 -0.00339 -0.00372 -0.00711 -3.12530 D41 1.06898 0.00002 -0.00236 -0.00299 -0.00535 1.06363 D42 -3.13096 0.00006 -0.00132 -0.00227 -0.00359 -3.13454 D43 -1.04335 -0.00001 -0.00213 -0.00478 -0.00691 -1.05026 D44 -3.05437 0.00003 -0.00619 0.00632 0.00013 -3.05424 D45 -0.96977 -0.00002 -0.00590 0.00410 -0.00179 -0.97156 D46 1.13995 0.00002 -0.00652 0.00511 -0.00140 1.13855 D47 1.11087 0.00007 -0.00674 0.00583 -0.00091 1.10997 D48 -3.08770 0.00001 -0.00645 0.00361 -0.00283 -3.09054 D49 -0.97799 0.00005 -0.00707 0.00463 -0.00244 -0.98043 D50 -0.98526 0.00000 -0.00760 0.00575 -0.00184 -0.98710 D51 1.09935 -0.00006 -0.00730 0.00353 -0.00377 1.09558 D52 -3.07412 -0.00002 -0.00792 0.00455 -0.00338 -3.07750 D53 1.13962 0.00013 0.01962 -0.00941 0.01021 1.14983 D54 -2.00510 0.00017 0.02364 -0.00991 0.01373 -1.99137 D55 -3.03681 -0.00009 0.01985 -0.01176 0.00809 -3.02872 D56 0.10165 -0.00006 0.02386 -0.01225 0.01161 0.11326 D57 -0.94969 -0.00003 0.02109 -0.00989 0.01120 -0.93849 D58 2.18877 0.00001 0.02511 -0.01039 0.01472 2.20349 D59 3.13969 0.00003 0.00401 -0.00099 0.00303 -3.14047 D60 0.00083 0.00003 0.00421 -0.00034 0.00387 0.00470 D61 0.00106 -0.00001 0.00020 -0.00051 -0.00031 0.00075 D62 -3.13779 -0.00001 0.00040 0.00013 0.00053 -3.13726 D63 -3.13854 -0.00004 -0.00415 0.00071 -0.00343 3.14121 D64 0.00055 -0.00002 -0.00420 0.00133 -0.00287 -0.00232 D65 0.00001 0.00000 -0.00025 0.00023 -0.00001 0.00000 D66 3.13911 0.00002 -0.00030 0.00085 0.00055 3.13966 D67 -0.00118 0.00001 0.00007 0.00025 0.00032 -0.00086 D68 -3.14097 0.00000 -0.00008 0.00008 0.00000 -3.14097 D69 3.13770 0.00001 -0.00013 -0.00038 -0.00051 3.13719 D70 -0.00208 -0.00001 -0.00028 -0.00056 -0.00083 -0.00291 D71 0.00020 0.00000 -0.00029 0.00030 0.00001 0.00021 D72 -3.14013 -0.00001 -0.00021 -0.00074 -0.00095 -3.14108 D73 3.13998 0.00001 -0.00014 0.00048 0.00033 3.14031 D74 -0.00035 0.00000 -0.00007 -0.00056 -0.00063 -0.00097 D75 0.00085 -0.00001 0.00024 -0.00057 -0.00033 0.00052 D76 -3.14064 0.00000 0.00043 -0.00049 -0.00006 -3.14070 D77 3.14118 0.00001 0.00017 0.00046 0.00063 -3.14137 D78 -0.00031 0.00001 0.00035 0.00054 0.00090 0.00059 D79 -0.00096 0.00001 0.00003 0.00030 0.00033 -0.00063 D80 -3.14008 -0.00001 0.00008 -0.00031 -0.00023 -3.14031 D81 3.14053 0.00000 -0.00016 0.00023 0.00007 3.14060 D82 0.00141 -0.00001 -0.00010 -0.00039 -0.00049 0.00091 Item Value Threshold Converged? Maximum Force 0.005651 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.529667 0.001800 NO RMS Displacement 0.066336 0.001200 NO Predicted change in Energy=-3.131073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062111 0.041596 -0.166470 2 6 0 0.525890 0.836772 0.809747 3 6 0 1.548027 0.608767 1.913408 4 1 0 2.539356 0.895853 1.520108 5 6 0 1.669305 -0.836907 2.448446 6 1 0 2.181431 -1.506118 1.750740 7 1 0 2.244089 -0.862510 3.381596 8 1 0 0.680718 -1.263887 2.651525 9 14 0 1.235698 1.819993 3.377448 10 6 0 -0.386282 1.382929 4.249065 11 1 0 -0.592911 2.064180 5.082810 12 1 0 -1.224758 1.455505 3.546193 13 1 0 -0.381122 0.360880 4.644712 14 6 0 1.157736 3.608328 2.748672 15 1 0 1.069042 4.302950 3.592356 16 1 0 2.061543 3.882806 2.191596 17 1 0 0.298842 3.779232 2.089562 18 6 0 2.687596 1.682737 4.588828 19 6 0 3.979357 2.091414 4.203624 20 6 0 5.065621 2.000254 5.074174 21 6 0 4.885602 1.494633 6.363468 22 6 0 3.616498 1.083217 6.771468 23 6 0 2.534683 1.177325 5.892704 24 1 0 1.555202 0.851220 6.234906 25 1 0 3.467375 0.689137 7.773814 26 1 0 5.729446 1.422440 7.044965 27 1 0 6.051089 2.324250 4.748477 28 1 0 4.145596 2.493079 3.205218 29 6 0 0.411398 -1.373150 -0.542191 30 1 0 -0.418138 -2.059635 -0.321632 31 1 0 0.585833 -1.437366 -1.624310 32 1 0 1.302077 -1.750823 -0.040060 33 1 0 -0.687762 0.490069 -0.821123 34 1 0 0.114396 1.847476 0.787617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341788 0.000000 3 C 2.618305 1.521453 0.000000 4 H 3.116255 2.135919 1.104462 0.000000 5 C 3.192589 2.606517 1.546269 2.149711 0.000000 6 H 3.250020 3.019175 2.213685 2.439419 1.094034 7 H 4.262301 3.529047 2.191970 2.577627 1.096267 8 H 3.166710 2.798014 2.191774 3.065798 1.095836 9 Si 4.135137 2.839655 1.925625 2.450158 2.847838 10 C 4.636505 3.599896 3.129884 4.030361 3.520702 11 H 5.663465 4.584464 4.092304 4.885584 4.524799 12 H 4.176007 3.306922 3.327355 4.311240 3.851728 13 H 4.842093 3.969394 3.353071 4.310283 3.234583 14 C 4.734979 3.440957 3.138051 3.282647 4.484636 15 H 5.770773 4.477981 4.085986 4.250217 5.299715 16 H 4.930832 3.680498 3.325721 3.098563 4.742944 17 H 4.372145 3.216761 3.412235 3.695681 4.828634 18 C 5.674449 4.435096 3.099984 3.171467 3.459300 19 C 6.216453 5.001895 3.654407 3.271731 4.122142 20 C 7.505718 6.336260 4.929518 4.498122 5.145765 21 C 8.247271 7.091099 5.632690 5.414937 5.577459 22 C 7.864708 6.719725 5.301360 5.363966 5.115365 23 C 6.642069 5.476101 4.139027 4.381649 4.082760 24 H 6.622872 5.521960 4.328300 4.816625 4.147298 25 H 8.663904 7.561240 6.167229 6.325566 5.824209 26 H 9.275247 8.142355 6.669273 6.401407 6.535854 27 H 8.076824 6.946511 5.590892 4.979454 5.872231 28 H 5.835486 4.645849 3.459302 2.823249 4.218238 29 C 1.504883 2.593183 3.354085 3.732246 3.288434 30 H 2.160991 3.249673 3.997696 4.568772 3.677745 31 H 2.141708 3.331656 4.198563 4.375789 4.256971 32 H 2.183177 2.832011 3.073141 3.312081 2.676334 33 H 1.091792 2.062254 3.534191 4.007533 4.243432 34 H 2.043090 1.091485 2.203884 2.706023 3.518807 6 7 8 9 10 6 H 0.000000 7 H 1.754380 0.000000 8 H 1.766983 1.771507 0.000000 9 Si 3.821467 2.865779 3.216409 0.000000 10 C 4.602323 3.565578 3.270514 1.892501 0.000000 11 H 5.616644 4.416810 4.313851 2.512310 1.096325 12 H 4.857673 4.175306 3.438948 2.493025 1.096513 13 H 4.292718 3.159727 2.782115 2.519737 1.095968 14 C 5.310498 4.644260 4.896475 1.897256 3.096381 15 H 6.194694 5.301616 5.659119 2.497806 3.328026 16 H 5.408256 4.895656 5.348520 2.518623 4.058869 17 H 5.620843 5.196066 5.088682 2.524869 3.297744 18 C 4.298807 2.851734 4.057498 1.895861 3.107096 19 C 4.710776 3.523145 4.954601 2.878176 4.422987 20 C 5.626581 4.361339 5.979232 4.192813 5.548436 21 C 6.131420 4.628744 6.250520 4.726941 5.681191 22 C 5.828532 4.142535 5.576884 4.210750 4.740737 23 C 4.947881 3.248236 4.461160 2.902912 3.357954 24 H 5.104602 3.398943 4.251944 3.034085 2.827655 25 H 6.538365 4.816182 6.149602 5.058384 5.268384 26 H 7.013821 5.548782 7.211680 5.813991 6.724637 27 H 6.215497 5.149471 6.790642 5.032096 6.524971 28 H 4.686900 3.860934 5.140695 2.991691 4.781210 29 C 2.899695 4.360690 3.206914 5.122422 5.584658 30 H 3.370291 4.715343 3.268082 5.609802 5.722196 31 H 3.733848 5.304656 4.280404 6.004190 6.587535 32 H 2.010003 3.658445 2.804964 4.943127 5.573828 33 H 4.339530 5.299818 4.124122 4.805871 5.157025 34 H 4.055470 4.313738 3.670892 2.822286 3.528187 11 12 13 14 15 11 H 0.000000 12 H 1.769437 0.000000 13 H 1.771444 1.765409 0.000000 14 C 3.301115 3.308620 4.063123 0.000000 15 H 3.161587 3.656718 4.330166 1.096434 0.000000 16 H 4.325812 4.304242 4.938457 1.096604 1.767401 17 H 3.563167 3.137330 4.321605 1.096053 1.768014 18 C 3.339348 4.055273 3.341774 3.071571 3.237004 19 C 4.656108 5.283882 4.712014 3.518445 3.706005 20 C 5.658900 6.496180 5.704296 4.823425 4.844672 21 C 5.654960 6.728675 5.654900 5.606375 5.489248 22 C 4.640364 5.829130 4.585393 5.348325 5.192588 23 C 3.350266 4.440371 3.275055 4.206031 4.148402 24 H 2.722680 3.914399 2.553135 4.462449 4.374227 25 H 5.061439 6.362092 4.970911 6.253652 6.024636 26 H 6.650871 7.784822 6.650351 6.643551 6.475895 27 H 6.657489 7.425507 6.725989 5.439943 5.483855 28 H 5.114954 5.480285 5.206687 3.221727 3.590362 29 C 6.668172 5.233849 5.526202 6.016804 7.053019 30 H 6.800322 5.288375 5.524928 6.635959 7.616658 31 H 7.657397 6.195244 6.593127 6.701424 7.771635 32 H 6.662509 5.433843 5.407359 6.043043 7.063775 33 H 6.110912 4.504873 5.475954 5.086536 6.091241 34 H 4.358431 3.091393 4.163254 2.834589 3.848020 16 17 18 19 20 16 H 0.000000 17 H 1.768687 0.000000 18 C 3.313453 4.043237 0.000000 19 C 3.306864 4.567731 1.408561 0.000000 20 C 4.569218 5.898716 2.447730 1.395041 0.000000 21 C 5.575231 6.672633 2.831247 2.417097 1.396546 22 C 5.588454 6.339998 2.446672 2.782437 2.412825 23 C 4.608872 5.121796 1.406740 2.403255 2.784395 24 H 5.078903 5.228343 2.164096 3.397163 3.871773 25 H 6.583088 7.204096 3.426285 3.869724 3.400217 26 H 6.562172 7.720229 3.918318 3.403463 2.158367 27 H 4.988309 6.501934 3.427844 2.154798 1.087290 28 H 2.702231 4.206708 2.167209 1.088937 2.140635 29 C 6.149931 5.786695 6.391156 6.874321 8.036492 30 H 6.912144 6.357695 6.911117 7.552953 8.698794 31 H 6.711415 6.410001 7.263300 7.611380 8.761017 32 H 6.106952 6.010265 5.927529 6.319768 7.374974 33 H 5.305264 4.501564 6.487146 7.042328 8.374760 34 H 3.147238 2.336828 4.593223 5.163964 6.550766 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418496 1.396927 0.000000 24 H 3.394418 2.142583 1.087580 0.000000 25 H 2.156216 1.087306 2.155647 2.459861 0.000000 26 H 1.087070 2.157411 3.405040 4.290315 2.487151 27 H 2.157503 3.399984 3.871667 4.959062 4.301376 28 H 3.393972 3.871149 3.398357 4.311015 4.958453 29 C 8.713829 8.354401 7.240245 7.223930 9.096591 30 H 9.244081 8.744591 7.603619 7.440117 9.390910 31 H 9.533584 9.275094 8.193908 8.242851 10.057337 32 H 8.023703 7.732092 6.729864 6.797787 8.467500 33 H 9.148218 8.747910 7.478767 7.412751 9.548703 34 H 7.347041 6.975334 5.689359 5.722011 7.835251 26 27 28 29 30 26 H 0.000000 27 H 2.488086 0.000000 28 H 4.289347 2.457856 0.000000 29 C 9.677908 8.571351 6.552483 0.000000 30 H 10.207075 9.315329 7.348030 1.099108 0.000000 31 H 10.478148 9.199522 7.172493 1.097967 1.758450 32 H 8.936934 7.879685 6.052119 1.089991 1.770250 33 H 10.194372 8.932905 6.601881 2.181179 2.612121 34 H 8.418066 7.152626 4.744699 3.497003 4.096283 31 32 33 34 31 H 0.000000 32 H 1.766666 0.000000 33 H 2.445846 3.096953 0.000000 34 H 4.102418 3.878581 2.252567 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0854047 0.3145858 0.2963640 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.1788856083 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002506 0.011236 -0.010117 Rot= 1.000000 -0.000472 0.000671 0.000493 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) = -796.931579985 A.U. after 11 cycles NFock= 11 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 -0.000573208 -0.000209016 0.000285331 2 6 0.001644762 0.000780762 -0.001043416 3 6 -0.000160599 -0.001463282 0.000164501 4 1 -0.000277253 0.001286587 0.000324095 5 6 -0.000290442 -0.000331329 0.000038847 6 1 -0.000085667 0.000074896 -0.000245090 7 1 -0.000022473 0.000061391 0.000042485 8 1 0.000075049 -0.000052279 0.000063973 9 14 0.000209964 0.000188736 -0.000257012 10 6 -0.000163283 -0.000039519 -0.000119824 11 1 0.000010113 -0.000004250 0.000016965 12 1 0.000009058 0.000002846 0.000043031 13 1 0.000045668 0.000005388 0.000017801 14 6 -0.000030887 -0.000037750 0.000040509 15 1 -0.000027390 0.000029944 -0.000001422 16 1 -0.000020582 0.000000335 -0.000000519 17 1 0.000009719 -0.000008034 0.000007037 18 6 -0.000015043 -0.000122258 0.000146301 19 6 0.000016939 0.000100461 -0.000100673 20 6 -0.000007506 0.000025397 -0.000002940 21 6 -0.000058278 -0.000066552 -0.000004583 22 6 0.000044509 0.000016388 0.000019110 23 6 0.000020292 -0.000034044 -0.000044203 24 1 -0.000033164 0.000010328 -0.000045727 25 1 0.000029558 0.000010000 0.000012584 26 1 0.000001909 0.000019959 0.000006339 27 1 0.000010367 -0.000003069 0.000027433 28 1 -0.000025570 -0.000019624 -0.000000453 29 6 0.000200570 0.000076714 0.000180561 30 1 -0.000125092 -0.000164190 0.000003129 31 1 0.000049168 0.000005972 0.000026340 32 1 -0.000114892 -0.000062087 0.000075134 33 1 -0.000171880 -0.000054074 0.000156835 34 1 -0.000174438 -0.000024742 0.000167521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644762 RMS 0.000308650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937652 RMS 0.000151778 Search for a local minimum. Step number 11 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 9 10 11 DE= -2.31D-04 DEPred=-3.13D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 6.1872D-01 1.9203D+00 Trust test= 7.38D-01 RLast= 6.40D-01 DXMaxT set to 6.19D-01 ITU= 1 -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00073 0.00087 0.00100 0.00141 0.00215 Eigenvalues --- 0.00295 0.00621 0.01436 0.01850 0.01988 Eigenvalues --- 0.02082 0.02130 0.02146 0.02164 0.02223 Eigenvalues --- 0.02309 0.02487 0.02685 0.02998 0.03095 Eigenvalues --- 0.03218 0.03601 0.04483 0.04883 0.05071 Eigenvalues --- 0.05278 0.05393 0.05482 0.05633 0.05770 Eigenvalues --- 0.06970 0.07045 0.08695 0.09739 0.12769 Eigenvalues --- 0.13367 0.13866 0.14155 0.14927 0.15037 Eigenvalues --- 0.15305 0.15880 0.15940 0.15969 0.16000 Eigenvalues --- 0.16003 0.16021 0.16022 0.16061 0.16227 Eigenvalues --- 0.16275 0.16551 0.16694 0.17277 0.18121 Eigenvalues --- 0.18684 0.19346 0.19765 0.20039 0.20273 Eigenvalues --- 0.20832 0.22008 0.22069 0.23724 0.28350 Eigenvalues --- 0.30808 0.32401 0.33694 0.33758 0.33819 Eigenvalues --- 0.33944 0.34052 0.34087 0.34092 0.34116 Eigenvalues --- 0.34150 0.34245 0.34427 0.34545 0.34631 Eigenvalues --- 0.34746 0.34916 0.35058 0.35126 0.35128 Eigenvalues --- 0.35145 0.35153 0.41352 0.41392 0.44385 Eigenvalues --- 0.45556 0.46130 0.46343 0.53011 0.65416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.00587408D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78450 0.07750 0.13800 Iteration 1 RMS(Cart)= 0.01492905 RMS(Int)= 0.00023539 Iteration 2 RMS(Cart)= 0.00024787 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000261 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 2.53561 -0.00003 0.00005 0.00005 0.00010 2.53571 R2 2.84382 0.00006 -0.00049 -0.00007 -0.00056 2.84326 R3 2.06319 0.00000 0.00008 0.00006 0.00013 2.06332 R4 2.87513 -0.00032 0.00044 -0.00064 -0.00020 2.87493 R5 2.06261 0.00004 0.00010 -0.00003 0.00007 2.06268 R6 2.08713 -0.00003 -0.00016 0.00009 -0.00007 2.08706 R7 2.92202 0.00017 0.00008 0.00025 0.00033 2.92235 R8 3.63890 -0.00016 0.00029 -0.00072 -0.00042 3.63848 R9 2.06742 0.00007 -0.00006 0.00010 0.00004 2.06747 R10 2.07164 0.00002 0.00001 0.00002 0.00003 2.07168 R11 2.07083 -0.00003 -0.00005 0.00000 -0.00005 2.07078 R12 3.57631 0.00006 0.00016 -0.00014 0.00002 3.57633 R13 3.58529 -0.00002 -0.00011 0.00006 -0.00005 3.58524 R14 3.58266 0.00001 0.00006 -0.00010 -0.00004 3.58261 R15 2.07175 0.00001 0.00005 -0.00004 0.00000 2.07176 R16 2.07211 -0.00003 -0.00006 0.00000 -0.00006 2.07205 R17 2.07108 0.00000 -0.00001 0.00001 0.00000 2.07108 R18 2.07196 0.00002 0.00002 0.00002 0.00004 2.07200 R19 2.07228 -0.00001 -0.00004 -0.00001 -0.00005 2.07223 R20 2.07124 -0.00002 -0.00001 0.00003 0.00002 2.07126 R21 2.66179 0.00003 0.00013 -0.00010 0.00003 2.66182 R22 2.65835 -0.00006 -0.00014 0.00012 -0.00002 2.65834 R23 2.63625 0.00002 -0.00004 0.00010 0.00006 2.63631 R24 2.05779 -0.00001 -0.00004 0.00005 0.00001 2.05780 R25 2.63909 0.00002 0.00005 -0.00003 0.00002 2.63911 R26 2.05468 0.00000 0.00000 -0.00001 0.00000 2.05468 R27 2.63639 -0.00005 -0.00006 0.00002 -0.00004 2.63635 R28 2.05427 0.00001 0.00001 0.00000 0.00001 2.05428 R29 2.63981 0.00004 0.00005 -0.00005 0.00000 2.63981 R30 2.05471 0.00000 -0.00001 0.00001 0.00000 2.05471 R31 2.05523 0.00001 0.00002 -0.00002 0.00000 2.05523 R32 2.07701 0.00020 0.00024 0.00012 0.00036 2.07737 R33 2.07486 -0.00002 0.00016 0.00037 0.00053 2.07539 R34 2.05979 -0.00004 -0.00055 -0.00006 -0.00061 2.05918 A1 2.28969 -0.00039 0.00041 0.00021 0.00063 2.29031 A2 2.01553 0.00016 0.00009 0.00008 0.00016 2.01569 A3 1.97782 0.00023 -0.00050 -0.00026 -0.00076 1.97705 A4 2.30657 -0.00049 0.00039 0.00015 0.00056 2.30713 A5 1.98636 0.00029 -0.00036 0.00019 -0.00015 1.98621 A6 1.98969 0.00021 0.00007 -0.00043 -0.00034 1.98936 A7 1.88150 0.00001 0.00093 -0.00081 0.00012 1.88163 A8 2.03064 -0.00036 0.00001 -0.00039 -0.00037 2.03026 A9 1.92654 0.00008 -0.00153 0.00202 0.00049 1.92703 A10 1.87113 0.00047 0.00169 -0.00047 0.00122 1.87235 A11 1.82639 -0.00049 -0.00115 0.00025 -0.00091 1.82549 A12 1.91530 0.00027 0.00004 -0.00061 -0.00057 1.91473 A13 1.96920 -0.00030 0.00048 -0.00087 -0.00038 1.96881 A14 1.93638 -0.00003 -0.00001 -0.00017 -0.00019 1.93619 A15 1.93655 0.00018 -0.00029 0.00038 0.00009 1.93665 A16 1.85785 0.00020 -0.00001 0.00067 0.00066 1.85851 A17 1.87773 0.00002 -0.00032 0.00032 -0.00001 1.87773 A18 1.88194 -0.00006 0.00015 -0.00030 -0.00015 1.88179 A19 1.92187 -0.00003 0.00033 -0.00055 -0.00022 1.92165 A20 1.92579 0.00009 -0.00024 0.00062 0.00038 1.92618 A21 1.89235 -0.00009 0.00010 -0.00063 -0.00053 1.89182 A22 1.91251 -0.00006 -0.00063 0.00034 -0.00029 1.91223 A23 1.92341 0.00005 0.00004 0.00006 0.00009 1.92351 A24 1.88754 0.00005 0.00041 0.00017 0.00058 1.88811 A25 1.94795 -0.00002 -0.00056 0.00020 -0.00036 1.94760 A26 1.92289 0.00005 0.00017 0.00004 0.00021 1.92310 A27 1.95800 -0.00005 0.00042 -0.00041 0.00001 1.95801 A28 1.87783 -0.00001 0.00001 0.00019 0.00020 1.87803 A29 1.88161 0.00001 -0.00021 0.00017 -0.00004 1.88157 A30 1.87206 0.00002 0.00016 -0.00018 -0.00002 1.87204 A31 1.92353 0.00004 0.00013 0.00001 0.00014 1.92367 A32 1.95026 0.00000 0.00040 0.00019 0.00059 1.95085 A33 1.95894 -0.00001 -0.00041 0.00000 -0.00041 1.95852 A34 1.87444 -0.00001 0.00009 -0.00003 0.00006 1.87450 A35 1.87607 -0.00002 -0.00008 -0.00009 -0.00017 1.87590 A36 1.87689 0.00000 -0.00013 -0.00010 -0.00022 1.87667 A37 2.10201 -0.00007 -0.00051 0.00044 -0.00007 2.10193 A38 2.13531 0.00002 0.00039 -0.00048 -0.00009 2.13522 A39 2.04587 0.00006 0.00012 0.00004 0.00016 2.04603 A40 2.12290 -0.00006 -0.00011 -0.00005 -0.00015 2.12274 A41 2.09181 0.00001 -0.00004 0.00010 0.00007 2.09188 A42 2.06847 0.00006 0.00015 -0.00006 0.00009 2.06856 A43 2.09370 0.00000 -0.00002 0.00002 0.00000 2.09369 A44 2.09364 0.00003 0.00016 -0.00010 0.00007 2.09370 A45 2.09585 -0.00003 -0.00014 0.00008 -0.00006 2.09579 A46 2.08750 0.00004 0.00009 0.00001 0.00010 2.08760 A47 2.09757 -0.00002 -0.00010 0.00005 -0.00005 2.09753 A48 2.09811 -0.00001 0.00001 -0.00006 -0.00006 2.09806 A49 2.09513 -0.00002 -0.00006 0.00000 -0.00006 2.09508 A50 2.09583 -0.00002 -0.00003 -0.00004 -0.00007 2.09575 A51 2.09223 0.00004 0.00009 0.00004 0.00013 2.09236 A52 2.12127 -0.00001 -0.00003 -0.00003 -0.00005 2.12122 A53 2.09124 -0.00005 -0.00014 -0.00006 -0.00020 2.09103 A54 2.07067 0.00006 0.00017 0.00008 0.00025 2.07093 A55 1.94110 0.00005 -0.00011 -0.00134 -0.00144 1.93966 A56 1.91550 0.00001 -0.00062 0.00049 -0.00013 1.91537 A57 1.98273 0.00002 0.00059 0.00079 0.00138 1.98411 A58 1.85579 -0.00002 -0.00056 -0.00024 -0.00080 1.85499 A59 1.88375 -0.00008 0.00060 0.00014 0.00074 1.88449 A60 1.87962 0.00001 0.00004 0.00013 0.00017 1.87979 D1 -0.02443 -0.00010 -0.00499 0.00401 -0.00098 -0.02541 D2 3.07826 0.00044 0.00050 0.00111 0.00161 3.07987 D3 3.13774 -0.00027 -0.00476 0.00174 -0.00302 3.13472 D4 -0.04276 0.00027 0.00073 -0.00116 -0.00043 -0.04318 D5 1.93012 -0.00004 0.01788 0.02899 0.04688 1.97700 D6 -2.30447 -0.00002 0.01675 0.02819 0.04494 -2.25953 D7 -0.19931 0.00002 0.01674 0.02924 0.04599 -0.15332 D8 -1.23170 0.00013 0.01766 0.03123 0.04889 -1.18281 D9 0.81690 0.00014 0.01653 0.03042 0.04695 0.86384 D10 2.92206 0.00018 0.01652 0.03148 0.04800 2.97006 D11 1.57080 0.00094 0.00000 0.00000 0.00000 1.57080 D12 -0.53026 0.00055 -0.00292 0.00149 -0.00143 -0.53170 D13 -2.72725 0.00041 -0.00165 0.00089 -0.00076 -2.72801 D14 -1.53183 0.00040 -0.00550 0.00289 -0.00260 -1.53443 D15 2.65029 0.00001 -0.00842 0.00439 -0.00403 2.64626 D16 0.45331 -0.00013 -0.00714 0.00378 -0.00336 0.44995 D17 1.29032 -0.00003 0.00296 -0.00717 -0.00421 1.28610 D18 -2.90994 0.00000 0.00326 -0.00701 -0.00375 -2.91369 D19 -0.81827 0.00002 0.00325 -0.00725 -0.00401 -0.82227 D20 -0.81629 -0.00017 0.00045 -0.00550 -0.00505 -0.82134 D21 1.26664 -0.00014 0.00075 -0.00535 -0.00459 1.26205 D22 -2.92488 -0.00012 0.00074 -0.00558 -0.00485 -2.92972 D23 -2.79024 0.00002 0.00089 -0.00524 -0.00435 -2.79459 D24 -0.70731 0.00005 0.00120 -0.00509 -0.00389 -0.71120 D25 1.38436 0.00007 0.00118 -0.00533 -0.00414 1.38022 D26 1.19034 -0.00002 -0.00184 -0.00052 -0.00236 1.18797 D27 -0.92307 0.00002 -0.00112 -0.00099 -0.00211 -0.92518 D28 -2.98726 -0.00004 -0.00154 -0.00117 -0.00271 -2.98997 D29 -3.07290 -0.00023 -0.00209 -0.00039 -0.00248 -3.07539 D30 1.09687 -0.00019 -0.00137 -0.00086 -0.00223 1.09464 D31 -0.96732 -0.00025 -0.00179 -0.00104 -0.00283 -0.97015 D32 -1.07018 0.00018 -0.00072 -0.00108 -0.00180 -1.07198 D33 3.09960 0.00022 0.00000 -0.00155 -0.00154 3.09806 D34 1.03541 0.00016 -0.00041 -0.00173 -0.00215 1.03327 D35 -3.13275 -0.00006 0.00117 -0.00404 -0.00287 -3.13562 D36 -1.04773 -0.00005 0.00094 -0.00364 -0.00271 -1.05043 D37 1.03655 -0.00003 0.00154 -0.00411 -0.00257 1.03398 D38 -1.01141 -0.00002 0.00068 -0.00340 -0.00272 -1.01413 D39 1.07361 -0.00001 0.00045 -0.00300 -0.00256 1.07105 D40 -3.12530 0.00002 0.00105 -0.00347 -0.00243 -3.12773 D41 1.06363 0.00004 0.00082 -0.00295 -0.00214 1.06149 D42 -3.13454 0.00005 0.00058 -0.00255 -0.00197 -3.13651 D43 -1.05026 0.00007 0.00118 -0.00302 -0.00184 -1.05210 D44 -3.05424 -0.00001 -0.00092 -0.00353 -0.00445 -3.05869 D45 -0.97156 0.00001 -0.00046 -0.00344 -0.00390 -0.97546 D46 1.13855 -0.00001 -0.00063 -0.00343 -0.00406 1.13449 D47 1.10997 0.00001 -0.00077 -0.00346 -0.00423 1.10574 D48 -3.09054 0.00003 -0.00031 -0.00337 -0.00368 -3.09422 D49 -0.98043 0.00002 -0.00049 -0.00336 -0.00384 -0.98427 D50 -0.98710 -0.00003 -0.00069 -0.00383 -0.00453 -0.99163 D51 1.09558 -0.00002 -0.00023 -0.00374 -0.00397 1.09160 D52 -3.07750 -0.00003 -0.00041 -0.00373 -0.00414 -3.08163 D53 1.14983 0.00006 0.00061 0.01365 0.01426 1.16409 D54 -1.99137 0.00008 0.00043 0.01555 0.01598 -1.97539 D55 -3.02872 -0.00001 0.00110 0.01261 0.01371 -3.01501 D56 0.11326 0.00001 0.00092 0.01452 0.01543 0.12870 D57 -0.93849 -0.00002 0.00061 0.01316 0.01377 -0.92472 D58 2.20349 -0.00001 0.00042 0.01507 0.01549 2.21899 D59 -3.14047 0.00002 -0.00008 0.00152 0.00144 -3.13903 D60 0.00470 0.00000 -0.00023 0.00150 0.00127 0.00597 D61 0.00075 0.00000 0.00010 -0.00029 -0.00019 0.00055 D62 -3.13726 -0.00001 -0.00006 -0.00031 -0.00037 -3.13763 D63 3.14121 -0.00001 0.00015 -0.00173 -0.00159 3.13962 D64 -0.00232 -0.00001 0.00002 -0.00130 -0.00128 -0.00360 D65 0.00000 0.00000 -0.00003 0.00012 0.00008 0.00008 D66 3.13966 0.00000 -0.00016 0.00055 0.00039 3.14004 D67 -0.00086 0.00000 -0.00006 0.00024 0.00018 -0.00069 D68 -3.14097 -0.00001 -0.00001 0.00004 0.00003 -3.14095 D69 3.13719 0.00002 0.00009 0.00026 0.00035 3.13754 D70 -0.00291 0.00001 0.00014 0.00006 0.00020 -0.00272 D71 0.00021 -0.00001 -0.00004 0.00000 -0.00004 0.00016 D72 -3.14108 0.00001 0.00017 -0.00011 0.00006 -3.14102 D73 3.14031 0.00000 -0.00009 0.00020 0.00011 3.14042 D74 -0.00097 0.00001 0.00013 0.00009 0.00022 -0.00076 D75 0.00052 0.00001 0.00011 -0.00017 -0.00007 0.00046 D76 -3.14070 0.00001 0.00008 -0.00009 -0.00002 -3.14072 D77 -3.14137 0.00000 -0.00011 -0.00006 -0.00017 -3.14155 D78 0.00059 0.00000 -0.00014 0.00002 -0.00013 0.00046 D79 -0.00063 -0.00001 -0.00007 0.00011 0.00004 -0.00059 D80 -3.14031 -0.00001 0.00006 -0.00032 -0.00026 -3.14057 D81 3.14060 0.00000 -0.00004 0.00004 0.00000 3.14059 D82 0.00091 0.00000 0.00009 -0.00039 -0.00030 0.00061 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.077849 0.001800 NO RMS Displacement 0.014930 0.001200 NO Predicted change in Energy=-1.269038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059786 0.036579 -0.163324 2 6 0 0.524139 0.833624 0.811168 3 6 0 1.547387 0.608805 1.914310 4 1 0 2.538124 0.895982 1.519695 5 6 0 1.668703 -0.835622 2.453197 6 1 0 2.176204 -1.507581 1.754719 7 1 0 2.247695 -0.859186 3.383816 8 1 0 0.680418 -1.260326 2.662294 9 14 0 1.236803 1.823084 3.375896 10 6 0 -0.386101 1.389932 4.247772 11 1 0 -0.590195 2.071342 5.082014 12 1 0 -1.224720 1.465145 3.545397 13 1 0 -0.383571 0.367688 4.642934 14 6 0 1.161283 3.610554 2.744446 15 1 0 1.068997 4.306409 3.586753 16 1 0 2.066879 3.884800 2.190216 17 1 0 0.304773 3.780163 2.081891 18 6 0 2.688377 1.684565 4.587484 19 6 0 3.977625 2.105856 4.207428 20 6 0 5.063916 2.012469 5.077764 21 6 0 4.886398 1.491678 6.361366 22 6 0 3.619849 1.067436 6.764067 23 6 0 2.537956 1.163984 5.885661 24 1 0 1.560392 0.827538 6.223301 25 1 0 3.472869 0.661513 7.761995 26 1 0 5.730267 1.417773 7.042656 27 1 0 6.047476 2.346385 4.756353 28 1 0 4.141829 2.519126 3.213428 29 6 0 0.409614 -1.377871 -0.538467 30 1 0 -0.436718 -2.056241 -0.359597 31 1 0 0.627029 -1.433594 -1.613536 32 1 0 1.274379 -1.771112 -0.004686 33 1 0 -0.693257 0.482467 -0.816220 34 1 0 0.109980 1.843283 0.789269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341842 0.000000 3 C 2.618580 1.521349 0.000000 4 H 3.116614 2.135892 1.104424 0.000000 5 C 3.193043 2.606274 1.546442 2.150760 0.000000 6 H 3.246928 3.016761 2.213588 2.441994 1.094056 7 H 4.262810 3.529131 2.192003 2.576802 1.096285 8 H 3.170373 2.799235 2.191977 3.066963 1.095811 9 Si 4.135583 2.839850 1.925401 2.449171 2.847214 10 C 4.635531 3.598369 3.129469 4.029576 3.520768 11 H 5.663595 4.584082 4.091774 4.884462 4.523686 12 H 4.176765 3.306559 3.328413 4.311195 3.854649 13 H 4.838007 3.965282 3.351436 4.309294 3.233377 14 C 4.737269 3.443088 3.138264 3.280946 4.484504 15 H 5.771744 4.478948 4.086343 4.249950 5.299535 16 H 4.937244 3.686665 3.328384 3.099146 4.744480 17 H 4.372120 3.216357 3.410233 3.690857 4.827385 18 C 5.674110 4.434928 3.099190 3.171083 3.456336 19 C 6.223733 5.007966 3.661368 3.280224 4.130465 20 C 7.510956 6.340591 4.933933 4.504001 5.150481 21 C 8.245306 7.089925 5.630698 5.413966 5.571685 22 C 7.856555 6.713799 5.293920 5.357515 5.100216 23 C 6.633445 5.469468 4.130506 4.374184 4.066428 24 H 6.608056 5.510448 4.314558 4.804638 4.122077 25 H 8.651611 7.552392 6.156759 6.316252 5.803428 26 H 9.272983 8.141035 6.667148 6.400403 6.529720 27 H 8.086462 6.954149 5.598857 4.989507 5.882462 28 H 5.850519 4.658267 3.473927 2.841690 4.236583 29 C 1.504586 2.593326 3.355223 3.733228 3.290804 30 H 2.159846 3.262707 4.026139 4.593151 3.719477 31 H 2.141562 3.321153 4.179013 4.346992 4.240397 32 H 2.183609 2.830746 3.069378 3.321773 2.659289 33 H 1.091863 2.062464 3.534437 4.008655 4.243265 34 H 2.043069 1.091521 2.203586 2.706803 3.517784 6 7 8 9 10 6 H 0.000000 7 H 1.754846 0.000000 8 H 1.766976 1.771402 0.000000 9 Si 3.821521 2.866450 3.213442 0.000000 10 C 4.601771 3.569570 3.267272 1.892513 0.000000 11 H 5.615385 4.418765 4.309235 2.512049 1.096327 12 H 4.859003 4.181661 3.440583 2.493179 1.096481 13 H 4.290788 3.164515 2.775866 2.519757 1.095966 14 C 5.310831 4.644099 4.895247 1.897230 3.096054 15 H 6.195541 5.302252 5.656337 2.497903 3.325672 16 H 5.411043 4.895179 5.349528 2.519035 4.058943 17 H 5.618678 5.195528 5.087682 2.524538 3.298720 18 C 4.298451 2.848453 4.051005 1.895838 3.107189 19 C 4.724175 3.530222 4.958850 2.878109 4.422248 20 C 5.636689 4.364282 5.980028 4.192734 5.547893 21 C 6.128776 4.621159 6.240747 4.726775 5.681274 22 C 5.814499 4.125624 5.557272 4.210655 4.741663 23 C 4.932829 3.230587 4.440475 2.902815 3.359143 24 H 5.079392 3.373439 4.220699 3.033733 2.829811 25 H 6.517183 4.793957 6.123577 5.058370 5.269915 26 H 7.010802 5.540754 7.201442 5.813831 6.724738 27 H 6.232946 5.157313 6.796967 5.032105 6.524137 28 H 4.712312 3.876824 5.154548 2.991663 4.779863 29 C 2.897649 4.362555 3.214346 5.123728 5.585873 30 H 3.405689 4.759428 3.318629 5.639480 5.753826 31 H 3.708175 5.284888 4.279673 5.989341 6.584350 32 H 1.994553 3.641552 2.779654 4.934368 5.552728 33 H 4.336338 5.299957 4.126061 4.805853 5.153820 34 H 4.053352 4.313333 3.669606 2.821485 3.523190 11 12 13 14 15 11 H 0.000000 12 H 1.769545 0.000000 13 H 1.771418 1.765370 0.000000 14 C 3.301677 3.307160 4.062882 0.000000 15 H 3.159786 3.651798 4.328856 1.096454 0.000000 16 H 4.325641 4.304169 4.938685 1.096579 1.767438 17 H 3.566760 3.136958 4.321776 1.096065 1.767932 18 C 3.338142 4.055418 3.342769 3.072171 3.240049 19 C 4.650921 5.283293 4.714968 3.512295 3.699701 20 C 5.654418 6.495741 5.706969 4.819625 4.841967 21 C 5.653832 6.728755 5.655876 5.607872 5.494883 22 C 4.643446 5.829910 4.584345 5.354376 5.205104 23 C 3.354769 4.441313 3.273191 4.212857 4.161449 24 H 2.733973 3.915936 2.547158 4.472907 4.392652 25 H 5.067387 6.363401 4.968602 6.262274 6.041235 26 H 6.649775 7.784916 6.651343 6.645187 6.481892 27 H 6.651344 7.424812 6.729523 5.433302 5.476761 28 H 5.107266 5.479135 5.210702 3.208553 3.574359 29 C 6.669819 5.237531 5.524765 6.018879 7.054308 30 H 6.831663 5.316962 5.559098 6.655919 7.637026 31 H 7.654842 6.200504 6.588577 6.687366 7.757962 32 H 6.641958 5.414974 5.378069 6.044240 7.062356 33 H 6.109363 4.502423 5.469136 5.089459 6.092146 34 H 4.355447 3.085555 4.155924 2.837464 3.848716 16 17 18 19 20 16 H 0.000000 17 H 1.768531 0.000000 18 C 3.312732 4.043649 0.000000 19 C 3.299203 4.561914 1.408577 0.000000 20 C 4.563528 5.894866 2.447668 1.395074 0.000000 21 C 5.574515 6.674007 2.831105 2.417132 1.396556 22 C 5.591902 6.345975 2.446631 2.782575 2.412889 23 C 4.613141 5.128370 1.406732 2.403380 2.784438 24 H 5.086173 5.238879 2.163964 3.397183 3.871820 25 H 6.588712 7.212933 3.426308 3.869865 3.400237 26 H 6.561465 7.721792 3.918181 3.403488 2.158353 27 H 4.979652 6.495161 3.427837 2.154868 1.087289 28 H 2.686531 4.194472 2.167266 1.088940 2.140723 29 C 6.155318 5.786413 6.391138 6.884082 8.043568 30 H 6.932929 6.369795 6.945031 7.593892 8.739352 31 H 6.695298 6.398695 7.240492 7.591958 8.736980 32 H 6.118414 6.009209 5.918540 6.330902 7.382911 33 H 5.313462 4.502211 6.486949 7.049084 8.380036 34 H 3.155931 2.336733 4.593448 5.168311 6.554487 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418441 1.396929 0.000000 24 H 3.394475 2.142741 1.087579 0.000000 25 H 2.156154 1.087308 2.155730 2.460227 0.000000 26 H 1.087076 2.157363 3.404981 4.290406 2.487011 27 H 2.157474 3.400001 3.871710 4.959109 4.301312 28 H 3.394045 3.871292 3.398477 4.310988 4.958598 29 C 8.711119 8.343389 7.229128 7.204833 9.079664 30 H 9.278719 8.772667 7.630320 7.459167 9.414421 31 H 9.502552 9.241015 8.163150 8.209744 10.019425 32 H 8.013681 7.705492 6.701313 6.754450 8.430442 33 H 9.147065 8.741043 7.471307 7.399518 9.538053 34 H 7.347521 6.972756 5.685924 5.715254 7.830997 26 27 28 29 30 26 H 0.000000 27 H 2.487997 0.000000 28 H 4.289417 2.458037 0.000000 29 C 9.674627 8.584328 6.572118 0.000000 30 H 10.241769 9.359532 7.393482 1.099299 0.000000 31 H 10.445238 9.178506 7.160824 1.098248 1.758298 32 H 8.926867 7.899603 6.081502 1.089669 1.770625 33 H 10.193057 8.942329 6.615444 2.180443 2.592173 34 H 8.418643 7.158542 4.752801 3.496926 4.101836 31 32 33 34 31 H 0.000000 32 H 1.766743 0.000000 33 H 2.459708 3.099806 0.000000 34 H 4.096186 3.879438 2.252688 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0841653 0.3146804 0.2965105 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.2189547329 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001233 -0.000537 0.000650 Rot= 1.000000 0.000026 -0.000146 -0.000054 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) = -796.931596782 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 -0.000707371 -0.000295495 0.000543215 2 6 0.001429599 0.000793010 -0.000988228 3 6 -0.000209558 -0.001580027 0.000180607 4 1 -0.000232214 0.001137707 0.000308755 5 6 -0.000143184 -0.000159211 0.000016534 6 1 0.000017097 0.000091672 -0.000101682 7 1 0.000000879 0.000040514 -0.000006253 8 1 0.000044690 -0.000039741 0.000015550 9 14 0.000161432 0.000195833 -0.000204200 10 6 -0.000126949 -0.000023192 -0.000078633 11 1 -0.000005039 -0.000010025 0.000017058 12 1 0.000000167 -0.000002550 0.000033613 13 1 0.000026763 0.000005586 0.000016270 14 6 -0.000040143 -0.000034451 0.000038342 15 1 -0.000013693 0.000017550 -0.000002933 16 1 -0.000012369 -0.000005395 -0.000005161 17 1 0.000013798 -0.000011883 0.000016998 18 6 -0.000019798 -0.000076858 0.000095301 19 6 0.000026264 0.000078160 -0.000054612 20 6 -0.000024361 0.000007440 -0.000011718 21 6 -0.000021596 -0.000043913 -0.000013470 22 6 0.000019801 0.000011453 0.000022520 23 6 0.000041731 -0.000035003 -0.000049659 24 1 -0.000026748 0.000031129 -0.000005312 25 1 0.000018874 0.000010400 0.000010111 26 1 0.000001042 0.000017815 0.000002448 27 1 0.000008281 0.000001560 0.000022910 28 1 -0.000036137 -0.000006538 0.000023035 29 6 0.000004718 0.000033316 0.000005660 30 1 -0.000003638 -0.000046178 0.000030135 31 1 0.000032666 -0.000007749 0.000023469 32 1 -0.000089254 -0.000092945 -0.000008193 33 1 -0.000011217 0.000006438 0.000029552 34 1 -0.000124532 -0.000008428 0.000077970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580027 RMS 0.000294421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904927 RMS 0.000117882 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -1.68D-05 DEPred=-1.27D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.0406D+00 3.6789D-01 Trust test= 1.32D+00 RLast= 1.23D-01 DXMaxT set to 6.19D-01 ITU= 1 1 -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00046 0.00080 0.00098 0.00138 0.00227 Eigenvalues --- 0.00303 0.00575 0.01424 0.01737 0.02000 Eigenvalues --- 0.02082 0.02131 0.02146 0.02166 0.02228 Eigenvalues --- 0.02309 0.02486 0.02646 0.02963 0.03074 Eigenvalues --- 0.03250 0.03580 0.04504 0.04881 0.05078 Eigenvalues --- 0.05282 0.05396 0.05497 0.05629 0.05799 Eigenvalues --- 0.06944 0.07041 0.08677 0.09741 0.12951 Eigenvalues --- 0.13055 0.13864 0.14235 0.14875 0.15070 Eigenvalues --- 0.15424 0.15925 0.15960 0.15995 0.16003 Eigenvalues --- 0.16006 0.16021 0.16038 0.16162 0.16190 Eigenvalues --- 0.16295 0.16669 0.16729 0.17258 0.17865 Eigenvalues --- 0.18680 0.19336 0.19766 0.20077 0.20274 Eigenvalues --- 0.20906 0.22008 0.22063 0.23735 0.28343 Eigenvalues --- 0.31078 0.32425 0.33695 0.33758 0.33821 Eigenvalues --- 0.33935 0.34050 0.34085 0.34092 0.34116 Eigenvalues --- 0.34149 0.34262 0.34418 0.34553 0.34606 Eigenvalues --- 0.34744 0.34919 0.35078 0.35127 0.35128 Eigenvalues --- 0.35145 0.35153 0.41352 0.41391 0.44393 Eigenvalues --- 0.45559 0.46140 0.46341 0.52738 0.65846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 12 11 10 9 RFO step: Lambda=-1.55453521D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51087 -0.29478 0.09371 -0.30980 Iteration 1 RMS(Cart)= 0.01901689 RMS(Int)= 0.00045107 Iteration 2 RMS(Cart)= 0.00047335 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000550 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53571 0.00005 0.00007 0.00009 0.00016 2.53587 R2 2.84326 0.00007 -0.00081 0.00042 -0.00039 2.84286 R3 2.06332 -0.00001 0.00022 -0.00004 0.00018 2.06350 R4 2.87493 -0.00008 -0.00021 0.00005 -0.00017 2.87476 R5 2.06268 0.00004 -0.00001 0.00019 0.00018 2.06286 R6 2.08706 -0.00002 -0.00004 0.00000 -0.00004 2.08702 R7 2.92235 0.00003 0.00031 -0.00022 0.00009 2.92244 R8 3.63848 -0.00003 -0.00034 -0.00014 -0.00048 3.63800 R9 2.06747 0.00001 0.00024 0.00001 0.00025 2.06771 R10 2.07168 -0.00001 0.00004 -0.00009 -0.00005 2.07163 R11 2.07078 -0.00002 -0.00007 -0.00005 -0.00012 2.07067 R12 3.57633 0.00008 -0.00020 0.00047 0.00027 3.57660 R13 3.58524 -0.00004 0.00011 -0.00030 -0.00020 3.58505 R14 3.58261 0.00003 -0.00005 0.00003 -0.00003 3.58259 R15 2.07176 0.00001 -0.00003 0.00005 0.00001 2.07177 R16 2.07205 -0.00002 0.00002 -0.00012 -0.00009 2.07196 R17 2.07108 0.00000 0.00001 0.00001 0.00002 2.07109 R18 2.07200 0.00001 0.00001 0.00002 0.00002 2.07202 R19 2.07223 0.00000 0.00001 0.00000 0.00001 2.07225 R20 2.07126 -0.00003 0.00001 -0.00011 -0.00010 2.07116 R21 2.66182 0.00001 -0.00007 0.00003 -0.00004 2.66179 R22 2.65834 -0.00003 0.00008 -0.00006 0.00002 2.65836 R23 2.63631 0.00000 0.00005 0.00002 0.00006 2.63637 R24 2.05780 -0.00003 0.00004 -0.00010 -0.00005 2.05775 R25 2.63911 0.00000 -0.00002 -0.00001 -0.00003 2.63908 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63635 -0.00003 0.00002 -0.00003 -0.00001 2.63634 R28 2.05428 0.00000 0.00000 0.00001 0.00000 2.05428 R29 2.63981 0.00003 -0.00003 0.00002 0.00000 2.63981 R30 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R31 2.05523 0.00001 -0.00002 0.00004 0.00002 2.05525 R32 2.07737 0.00004 0.00006 0.00008 0.00013 2.07751 R33 2.07539 -0.00002 0.00060 -0.00006 0.00055 2.07594 R34 2.05918 -0.00004 -0.00059 -0.00017 -0.00075 2.05842 A1 2.29031 0.00010 0.00266 0.00101 0.00367 2.29398 A2 2.01569 -0.00007 -0.00066 -0.00063 -0.00129 2.01440 A3 1.97705 -0.00002 -0.00198 -0.00033 -0.00231 1.97474 A4 2.30713 0.00007 0.00250 0.00105 0.00351 2.31064 A5 1.98621 -0.00003 -0.00082 -0.00053 -0.00139 1.98482 A6 1.98936 -0.00003 -0.00177 -0.00056 -0.00237 1.98698 A7 1.88163 0.00000 -0.00122 -0.00149 -0.00272 1.87890 A8 2.03026 -0.00001 0.00113 -0.00030 0.00082 2.03108 A9 1.92703 -0.00018 0.00089 -0.00098 -0.00009 1.92693 A10 1.87235 0.00030 -0.00216 -0.00061 -0.00278 1.86957 A11 1.82549 -0.00037 0.00192 0.00027 0.00219 1.82768 A12 1.91473 0.00023 -0.00055 0.00307 0.00252 1.91724 A13 1.96881 -0.00020 -0.00070 -0.00155 -0.00224 1.96657 A14 1.93619 -0.00004 0.00020 -0.00009 0.00010 1.93629 A15 1.93665 0.00012 0.00058 0.00078 0.00136 1.93801 A16 1.85851 0.00010 -0.00064 0.00062 -0.00002 1.85849 A17 1.87773 0.00004 0.00058 0.00028 0.00086 1.87859 A18 1.88179 -0.00002 -0.00004 0.00002 -0.00002 1.88177 A19 1.92165 -0.00002 -0.00056 -0.00046 -0.00102 1.92063 A20 1.92618 0.00004 0.00063 -0.00050 0.00013 1.92630 A21 1.89182 -0.00003 -0.00019 0.00034 0.00014 1.89197 A22 1.91223 -0.00003 0.00036 0.00003 0.00039 1.91262 A23 1.92351 0.00003 0.00000 0.00007 0.00007 1.92358 A24 1.88811 0.00002 -0.00023 0.00055 0.00031 1.88843 A25 1.94760 0.00000 0.00025 0.00007 0.00032 1.94792 A26 1.92310 0.00004 -0.00020 0.00037 0.00018 1.92328 A27 1.95801 -0.00003 -0.00021 -0.00041 -0.00063 1.95738 A28 1.87803 -0.00002 0.00008 0.00012 0.00020 1.87823 A29 1.88157 0.00000 0.00018 -0.00024 -0.00006 1.88151 A30 1.87204 0.00001 -0.00009 0.00009 0.00000 1.87204 A31 1.92367 0.00003 -0.00015 0.00039 0.00024 1.92391 A32 1.95085 -0.00001 -0.00008 0.00005 -0.00003 1.95082 A33 1.95852 -0.00001 0.00026 -0.00030 -0.00003 1.95849 A34 1.87450 0.00000 -0.00006 0.00005 -0.00001 1.87449 A35 1.87590 -0.00001 -0.00003 0.00004 0.00000 1.87591 A36 1.87667 0.00000 0.00006 -0.00023 -0.00018 1.87649 A37 2.10193 -0.00007 0.00033 -0.00032 0.00001 2.10194 A38 2.13522 0.00005 -0.00031 0.00023 -0.00008 2.13514 A39 2.04603 0.00002 -0.00002 0.00009 0.00007 2.04610 A40 2.12274 -0.00003 0.00002 -0.00011 -0.00010 2.12265 A41 2.09188 -0.00002 0.00007 -0.00013 -0.00006 2.09181 A42 2.06856 0.00004 -0.00008 0.00024 0.00016 2.06872 A43 2.09369 0.00000 0.00001 0.00002 0.00003 2.09372 A44 2.09370 0.00002 -0.00009 0.00012 0.00003 2.09373 A45 2.09579 -0.00003 0.00009 -0.00015 -0.00006 2.09573 A46 2.08760 0.00002 -0.00002 0.00008 0.00006 2.08766 A47 2.09753 -0.00001 0.00005 -0.00004 0.00001 2.09753 A48 2.09806 0.00000 -0.00003 -0.00004 -0.00006 2.09799 A49 2.09508 -0.00002 0.00002 -0.00009 -0.00007 2.09501 A50 2.09575 -0.00001 0.00001 -0.00008 -0.00008 2.09568 A51 2.09236 0.00003 -0.00003 0.00017 0.00014 2.09250 A52 2.12122 0.00000 -0.00001 0.00002 0.00001 2.12123 A53 2.09103 -0.00003 0.00002 -0.00017 -0.00015 2.09088 A54 2.07093 0.00002 -0.00002 0.00016 0.00014 2.07107 A55 1.93966 -0.00002 -0.00252 -0.00075 -0.00326 1.93639 A56 1.91537 0.00001 -0.00018 0.00065 0.00047 1.91584 A57 1.98411 0.00012 0.00225 0.00118 0.00343 1.98754 A58 1.85499 0.00001 -0.00093 0.00015 -0.00078 1.85421 A59 1.88449 -0.00010 0.00077 -0.00099 -0.00022 1.88428 A60 1.87979 -0.00004 0.00048 -0.00030 0.00017 1.87996 D1 -0.02541 -0.00010 0.00779 0.00644 0.01424 -0.01117 D2 3.07987 0.00037 0.00068 0.00494 0.00562 3.08549 D3 3.13472 -0.00017 0.00592 0.00258 0.00850 -3.13996 D4 -0.04318 0.00030 -0.00118 0.00107 -0.00012 -0.04330 D5 1.97700 -0.00003 0.05362 -0.00029 0.05333 2.03033 D6 -2.25953 -0.00002 0.05087 -0.00016 0.05070 -2.20883 D7 -0.15332 0.00002 0.05287 0.00072 0.05359 -0.09973 D8 -1.18281 0.00004 0.05547 0.00350 0.05897 -1.12384 D9 0.86384 0.00005 0.05271 0.00364 0.05634 0.92019 D10 2.97006 0.00009 0.05472 0.00451 0.05923 3.02929 D11 1.57080 0.00090 0.00000 0.00000 0.00000 1.57080 D12 -0.53170 0.00053 0.00300 0.00214 0.00513 -0.52656 D13 -2.72801 0.00037 0.00207 -0.00100 0.00106 -2.72695 D14 -1.53443 0.00044 0.00711 0.00151 0.00861 -1.52582 D15 2.64626 0.00006 0.01010 0.00364 0.01375 2.66001 D16 0.44995 -0.00010 0.00918 0.00050 0.00967 0.45962 D17 1.28610 0.00010 0.00676 -0.00193 0.00483 1.29094 D18 -2.91369 0.00006 0.00562 -0.00225 0.00337 -2.91032 D19 -0.82227 0.00010 0.00608 -0.00177 0.00431 -0.81796 D20 -0.82134 -0.00012 0.00926 0.00067 0.00993 -0.81142 D21 1.26205 -0.00015 0.00811 0.00035 0.00846 1.27051 D22 -2.92972 -0.00012 0.00857 0.00083 0.00940 -2.92032 D23 -2.79459 0.00005 0.00841 -0.00083 0.00758 -2.78701 D24 -0.71120 0.00001 0.00727 -0.00115 0.00612 -0.70508 D25 1.38022 0.00005 0.00773 -0.00067 0.00706 1.38728 D26 1.18797 0.00008 0.00145 -0.00541 -0.00397 1.18401 D27 -0.92518 0.00011 0.00095 -0.00482 -0.00387 -0.92905 D28 -2.98997 0.00008 0.00099 -0.00540 -0.00441 -2.99438 D29 -3.07539 -0.00020 0.00146 -0.00747 -0.00601 -3.08139 D30 1.09464 -0.00017 0.00097 -0.00688 -0.00591 1.08874 D31 -0.97015 -0.00020 0.00100 -0.00745 -0.00645 -0.97659 D32 -1.07198 0.00005 -0.00029 -0.00665 -0.00694 -1.07892 D33 3.09806 0.00008 -0.00079 -0.00606 -0.00685 3.09121 D34 1.03327 0.00005 -0.00075 -0.00663 -0.00738 1.02588 D35 -3.13562 -0.00003 -0.00208 -0.00032 -0.00240 -3.13802 D36 -1.05043 -0.00002 -0.00195 0.00013 -0.00182 -1.05225 D37 1.03398 0.00000 -0.00234 0.00023 -0.00211 1.03187 D38 -1.01413 -0.00001 -0.00143 -0.00122 -0.00264 -1.01678 D39 1.07105 0.00000 -0.00130 -0.00077 -0.00206 1.06899 D40 -3.12773 0.00001 -0.00169 -0.00067 -0.00235 -3.13008 D41 1.06149 0.00001 -0.00149 -0.00049 -0.00198 1.05952 D42 -3.13651 0.00002 -0.00136 -0.00004 -0.00139 -3.13791 D43 -1.05210 0.00003 -0.00175 0.00006 -0.00169 -1.05379 D44 -3.05869 -0.00001 -0.00025 -0.00105 -0.00130 -3.05999 D45 -0.97546 0.00000 -0.00048 -0.00069 -0.00117 -0.97663 D46 1.13449 -0.00001 -0.00028 -0.00117 -0.00145 1.13304 D47 1.10574 0.00001 -0.00019 -0.00017 -0.00037 1.10537 D48 -3.09422 0.00002 -0.00042 0.00019 -0.00024 -3.09445 D49 -0.98427 0.00001 -0.00022 -0.00029 -0.00051 -0.98478 D50 -0.99163 -0.00001 -0.00027 -0.00060 -0.00087 -0.99250 D51 1.09160 0.00000 -0.00050 -0.00024 -0.00074 1.09087 D52 -3.08163 -0.00001 -0.00030 -0.00072 -0.00101 -3.08265 D53 1.16409 0.00003 0.00318 0.00690 0.01008 1.17417 D54 -1.97539 0.00003 0.00353 0.00798 0.01151 -1.96388 D55 -3.01501 0.00000 0.00237 0.00659 0.00896 -3.00605 D56 0.12870 0.00000 0.00272 0.00767 0.01039 0.13909 D57 -0.92472 -0.00001 0.00267 0.00699 0.00967 -0.91505 D58 2.21899 -0.00001 0.00302 0.00808 0.01110 2.23008 D59 -3.13903 0.00002 0.00010 0.00202 0.00212 -3.13691 D60 0.00597 0.00001 0.00013 0.00191 0.00204 0.00801 D61 0.00055 0.00001 -0.00023 0.00099 0.00076 0.00132 D62 -3.13763 0.00001 -0.00020 0.00088 0.00068 -3.13695 D63 3.13962 -0.00001 -0.00022 -0.00144 -0.00166 3.13796 D64 -0.00360 -0.00002 0.00008 -0.00276 -0.00268 -0.00628 D65 0.00008 -0.00001 0.00012 -0.00039 -0.00027 -0.00019 D66 3.14004 -0.00002 0.00041 -0.00171 -0.00130 3.13875 D67 -0.00069 -0.00001 0.00014 -0.00069 -0.00055 -0.00124 D68 -3.14095 -0.00001 0.00004 -0.00022 -0.00018 -3.14112 D69 3.13754 0.00000 0.00011 -0.00058 -0.00047 3.13707 D70 -0.00272 0.00000 0.00001 -0.00011 -0.00010 -0.00282 D71 0.00016 -0.00001 0.00007 -0.00024 -0.00017 -0.00001 D72 -3.14102 0.00001 -0.00010 0.00055 0.00045 -3.14057 D73 3.14042 -0.00001 0.00017 -0.00072 -0.00054 3.13988 D74 -0.00076 0.00001 0.00000 0.00008 0.00007 -0.00068 D75 0.00046 0.00002 -0.00018 0.00083 0.00065 0.00111 D76 -3.14072 0.00002 -0.00016 0.00094 0.00078 -3.13994 D77 -3.14155 0.00000 -0.00001 0.00003 0.00003 -3.14152 D78 0.00046 0.00000 0.00002 0.00014 0.00016 0.00062 D79 -0.00059 -0.00001 0.00009 -0.00051 -0.00042 -0.00101 D80 -3.14057 0.00001 -0.00021 0.00079 0.00059 -3.13998 D81 3.14059 -0.00001 0.00006 -0.00061 -0.00055 3.14004 D82 0.00061 0.00001 -0.00023 0.00069 0.00046 0.00107 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.113454 0.001800 NO RMS Displacement 0.019013 0.001200 NO Predicted change in Energy=-9.055107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057499 0.033849 -0.160830 2 6 0 0.524844 0.830454 0.812707 3 6 0 1.550667 0.610105 1.914236 4 1 0 2.538718 0.899344 1.514484 5 6 0 1.682054 -0.834012 2.451720 6 1 0 2.197531 -1.499149 1.752348 7 1 0 2.259524 -0.854333 3.383333 8 1 0 0.697337 -1.268068 2.658101 9 14 0 1.239027 1.825286 3.374514 10 6 0 -0.384954 1.391311 4.244278 11 1 0 -0.589719 2.071116 5.079673 12 1 0 -1.222951 1.467607 3.541354 13 1 0 -0.382523 0.368338 4.637576 14 6 0 1.163838 3.612266 2.741950 15 1 0 1.069578 4.308756 3.583530 16 1 0 2.070325 3.886583 2.189201 17 1 0 0.308636 3.780995 2.077571 18 6 0 2.689151 1.687220 4.587866 19 6 0 3.976472 2.119070 4.213242 20 6 0 5.062143 2.023911 5.084212 21 6 0 4.885736 1.491286 6.363083 22 6 0 3.620904 1.057204 6.760650 23 6 0 2.539756 1.155075 5.881478 24 1 0 1.563315 0.811387 6.215084 25 1 0 3.474784 0.642715 7.755183 26 1 0 5.729034 1.416356 7.044972 27 1 0 6.044302 2.365978 4.767118 28 1 0 4.139527 2.542029 3.223167 29 6 0 0.391049 -1.385363 -0.531952 30 1 0 -0.482781 -2.040396 -0.405587 31 1 0 0.662762 -1.437360 -1.595086 32 1 0 1.214341 -1.809243 0.041656 33 1 0 -0.691493 0.483993 -0.815622 34 1 0 0.116153 1.842334 0.786249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341926 0.000000 3 C 2.620596 1.521260 0.000000 4 H 3.116441 2.133758 1.104403 0.000000 5 C 3.196526 2.606903 1.546488 2.148676 0.000000 6 H 3.254239 3.017922 2.212147 2.434287 1.094187 7 H 4.266014 3.529268 2.192099 2.577970 1.096260 8 H 3.170292 2.799826 2.192953 3.065326 1.095749 9 Si 4.135688 2.839473 1.925149 2.450772 2.849507 10 C 4.630707 3.594158 3.128259 4.030095 3.526734 11 H 5.659701 4.581320 4.090941 4.885770 4.528450 12 H 4.171496 3.302464 3.328029 4.310601 3.863134 13 H 4.830135 3.958092 3.348471 4.309214 3.238223 14 C 4.738690 3.445109 3.138108 3.279774 4.485775 15 H 5.772292 4.480265 4.086319 4.250108 5.301338 16 H 4.941424 3.690958 3.328807 3.098101 4.743805 17 H 4.372026 3.217502 3.409379 3.687038 4.829550 18 C 5.675327 4.435098 3.099132 3.176327 3.454558 19 C 6.232094 5.013771 3.667006 3.292136 4.133764 20 C 7.517797 6.344854 4.937414 4.513899 5.150023 21 C 8.246056 7.089482 5.629512 5.419207 5.565011 22 C 7.851878 6.709323 5.288998 5.358946 5.089471 23 C 6.627837 5.464218 4.124839 4.374475 4.056520 24 H 6.597297 5.501314 4.305573 4.801540 4.109056 25 H 8.643599 7.545552 6.149792 6.315727 5.789760 26 H 9.273684 8.140516 6.665826 6.405601 6.522282 27 H 8.097240 6.961294 5.604889 5.001976 5.884744 28 H 5.865608 4.669662 3.485373 2.860175 4.246405 29 C 1.504377 2.595352 3.363100 3.744365 3.297420 30 H 2.157383 3.277396 4.067142 4.632299 3.782337 31 H 2.141936 3.310509 4.158826 4.318428 4.216589 32 H 2.185469 2.835123 3.077810 3.355539 2.641636 33 H 1.091957 2.061788 3.534871 4.004519 4.248104 34 H 2.042306 1.091618 2.201948 2.699700 3.519754 6 7 8 9 10 6 H 0.000000 7 H 1.754919 0.000000 8 H 1.767589 1.771318 0.000000 9 Si 3.821260 2.867377 3.221105 0.000000 10 C 4.608004 3.574550 3.280185 1.892653 0.000000 11 H 5.620200 4.421991 4.320958 2.512431 1.096334 12 H 4.868458 4.188557 3.457103 2.493412 1.096431 13 H 4.297526 3.169931 2.786081 2.519414 1.095976 14 C 5.307956 4.643534 4.903297 1.897126 3.096512 15 H 6.193324 5.302220 5.665329 2.498003 3.326219 16 H 5.404917 4.892650 5.354941 2.518922 4.059324 17 H 5.617260 5.195887 5.097170 2.524378 3.299435 18 C 4.293576 2.845166 4.052782 1.895823 3.107368 19 C 4.723572 3.532390 4.964262 2.878086 4.421835 20 C 5.631986 4.362562 5.981194 4.192700 5.547660 21 C 6.117845 4.612790 6.235674 4.726689 5.681506 22 C 5.800346 4.112615 5.548428 4.210606 4.742431 23 C 4.920542 3.218226 4.433542 2.902748 3.360083 24 H 5.065256 3.358295 4.210248 3.033478 2.831279 25 H 6.500229 4.778188 6.111101 5.058393 5.271093 26 H 6.998825 5.531828 7.195050 5.813747 6.724981 27 H 6.231026 5.158469 6.800315 5.032133 6.523700 28 H 4.718662 3.885271 5.165735 2.991576 4.778885 29 C 2.914507 4.370658 3.206868 5.127164 5.578931 30 H 3.483347 4.825235 3.372736 5.674265 5.779916 31 H 3.683022 5.260629 4.256695 5.972761 6.572462 32 H 1.997321 3.629196 2.721387 4.931365 5.519359 33 H 4.344397 5.303852 4.131019 4.804500 5.149736 34 H 4.053516 4.314034 3.676439 2.821392 3.523136 11 12 13 14 15 11 H 0.000000 12 H 1.769641 0.000000 13 H 1.771393 1.765337 0.000000 14 C 3.303794 3.306867 4.062967 0.000000 15 H 3.162079 3.650972 4.329723 1.096466 0.000000 16 H 4.327422 4.304117 4.938527 1.096585 1.767449 17 H 3.569781 3.136906 4.321753 1.096010 1.767901 18 C 3.337700 4.055608 3.343217 3.072424 3.241012 19 C 4.647913 5.282976 4.716562 3.507883 3.693412 20 C 5.652061 6.495559 5.708309 4.817245 4.838712 21 C 5.653668 6.728951 5.656230 5.609251 5.497920 22 C 4.645756 5.830543 4.583602 5.358681 5.213055 23 C 3.357922 4.442051 3.271996 4.217532 4.169855 24 H 2.740736 3.916980 2.543837 4.479639 4.404593 25 H 5.071377 6.364394 4.967249 6.268270 6.052071 26 H 6.649643 7.785118 6.651693 6.646732 6.485221 27 H 6.647922 7.424455 6.731376 5.428947 5.470205 28 H 5.102366 5.478302 5.212909 3.198704 3.560305 29 C 6.663294 5.228408 5.513429 6.024279 7.058369 30 H 6.855949 5.332192 5.589772 6.676146 7.657323 31 H 7.643986 6.194979 6.572613 6.675304 7.746057 32 H 6.610101 5.378292 5.330509 6.056972 7.070766 33 H 6.106048 4.498131 5.463169 5.087698 6.089558 34 H 4.357072 3.086133 4.153801 2.838146 3.849290 16 17 18 19 20 16 H 0.000000 17 H 1.768377 0.000000 18 C 3.312663 4.043801 0.000000 19 C 3.294578 4.558081 1.408557 0.000000 20 C 4.560879 5.892628 2.447613 1.395108 0.000000 21 C 5.575418 6.675195 2.831038 2.417166 1.396539 22 C 5.595339 6.349912 2.446645 2.782673 2.412910 23 C 4.616753 5.132549 1.406744 2.403424 2.784411 24 H 5.091328 5.245169 2.163891 3.397164 3.871805 25 H 6.593583 7.218626 3.426384 3.869969 3.400220 26 H 6.562522 7.723167 3.918115 3.403524 2.158344 27 H 4.974976 6.491055 3.427810 2.154916 1.087288 28 H 2.675540 4.186067 2.167185 1.088912 2.140830 29 C 6.165878 5.788580 6.398013 6.903128 8.061239 30 H 6.955598 6.378166 6.992198 7.649815 8.797878 31 H 6.681798 6.391013 7.217904 7.574004 8.714813 32 H 6.147120 6.017974 5.921853 6.361064 7.411209 33 H 5.313588 4.499005 6.486462 7.053570 8.383539 34 H 3.156900 2.337299 4.593111 5.169422 6.555019 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418389 1.396926 0.000000 24 H 3.394502 2.142835 1.087590 0.000000 25 H 2.156108 1.087313 2.155820 2.460501 0.000000 26 H 1.087078 2.157322 3.404920 4.290444 2.486878 27 H 2.157421 3.399987 3.871682 4.959092 4.301231 28 H 3.394107 3.871363 3.398458 4.310864 4.958673 29 C 8.718878 8.341471 7.225154 7.191829 9.071886 30 H 9.333201 8.819881 7.672936 7.493494 9.458306 31 H 9.473275 9.208245 8.132824 8.177201 9.983071 32 H 8.020790 7.691095 6.681873 6.715705 8.403582 33 H 9.146253 8.736432 7.466088 7.390682 9.531094 34 H 7.346648 6.970880 5.683971 5.712212 7.828507 26 27 28 29 30 26 H 0.000000 27 H 2.487930 0.000000 28 H 4.289506 2.458240 0.000000 29 C 9.682639 8.608831 6.601244 0.000000 30 H 10.297893 9.422092 7.451993 1.099370 0.000000 31 H 10.414481 9.159912 7.151153 1.098538 1.758075 32 H 8.934953 7.942983 6.132886 1.089271 1.770220 33 H 10.192223 8.948731 6.624658 2.178728 2.565975 34 H 8.417690 7.159921 4.755595 3.497320 4.105458 31 32 33 34 31 H 0.000000 32 H 1.766765 0.000000 33 H 2.476523 3.102589 0.000000 34 H 4.089735 3.885158 2.250194 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0847378 0.3144536 0.2963924 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.1157809849 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000578 -0.001017 0.001671 Rot= 1.000000 0.000054 -0.000127 -0.000118 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) = -796.931607263 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 -0.001105704 -0.000494101 0.000916285 2 6 0.001728196 0.001094415 -0.001282315 3 6 -0.000319571 -0.002049279 0.000015718 4 1 -0.000249705 0.001409576 0.000443466 5 6 -0.000103789 -0.000073342 0.000011143 6 1 0.000004217 0.000019465 -0.000102533 7 1 0.000024400 0.000018885 -0.000018556 8 1 0.000014047 -0.000004186 0.000020112 9 14 0.000078100 0.000108911 -0.000092570 10 6 -0.000048970 -0.000007049 -0.000047113 11 1 0.000001952 -0.000009557 0.000007678 12 1 -0.000006194 -0.000007572 0.000014403 13 1 -0.000000486 -0.000003807 0.000018379 14 6 0.000001152 -0.000017713 0.000030533 15 1 -0.000013448 0.000002043 -0.000004343 16 1 -0.000015760 0.000004674 -0.000005477 17 1 -0.000014869 -0.000013575 0.000008765 18 6 -0.000032072 -0.000049237 0.000076104 19 6 0.000045094 0.000028837 -0.000030975 20 6 -0.000034179 0.000037172 -0.000027506 21 6 -0.000012342 -0.000019426 0.000001488 22 6 0.000012911 0.000001057 0.000013859 23 6 0.000021673 0.000021358 -0.000022223 24 1 -0.000007336 -0.000004697 0.000000020 25 1 0.000008511 0.000001163 0.000000000 26 1 0.000005372 0.000010841 -0.000004970 27 1 0.000008259 0.000001537 0.000017049 28 1 -0.000020209 -0.000018231 0.000014417 29 6 -0.000124598 0.000014159 -0.000122735 30 1 0.000067007 0.000031533 0.000027120 31 1 0.000025735 -0.000013240 0.000010965 32 1 0.000070449 -0.000039307 0.000128651 33 1 0.000051703 0.000025880 -0.000020218 34 1 -0.000059551 -0.000007189 0.000005382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049279 RMS 0.000381367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115109 RMS 0.000140821 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -1.05D-05 DEPred=-9.06D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.0406D+00 4.3182D-01 Trust test= 1.16D+00 RLast= 1.44D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00034 0.00086 0.00102 0.00141 0.00224 Eigenvalues --- 0.00307 0.00528 0.01435 0.01822 0.01999 Eigenvalues --- 0.02083 0.02131 0.02146 0.02165 0.02231 Eigenvalues --- 0.02308 0.02481 0.02565 0.02932 0.03072 Eigenvalues --- 0.03244 0.03644 0.04527 0.04896 0.05070 Eigenvalues --- 0.05290 0.05399 0.05489 0.05622 0.05814 Eigenvalues --- 0.06906 0.07022 0.08672 0.09747 0.12953 Eigenvalues --- 0.13150 0.13900 0.14224 0.14907 0.15079 Eigenvalues --- 0.15445 0.15914 0.15959 0.15993 0.16002 Eigenvalues --- 0.16004 0.16020 0.16038 0.16107 0.16193 Eigenvalues --- 0.16392 0.16658 0.16738 0.17228 0.17909 Eigenvalues --- 0.18675 0.19332 0.19771 0.20093 0.20274 Eigenvalues --- 0.20926 0.22008 0.22066 0.23761 0.28334 Eigenvalues --- 0.30922 0.32386 0.33744 0.33777 0.33822 Eigenvalues --- 0.33943 0.34051 0.34087 0.34092 0.34116 Eigenvalues --- 0.34163 0.34267 0.34423 0.34577 0.34623 Eigenvalues --- 0.34747 0.34957 0.35089 0.35127 0.35129 Eigenvalues --- 0.35146 0.35154 0.41351 0.41392 0.44378 Eigenvalues --- 0.45559 0.46115 0.46346 0.49701 0.63372 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 10 9 RFO step: Lambda=-7.94628109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03627 0.34168 -0.23092 0.01274 -0.15977 Iteration 1 RMS(Cart)= 0.01019355 RMS(Int)= 0.00017042 Iteration 2 RMS(Cart)= 0.00017732 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000400 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53587 -0.00005 0.00004 0.00002 0.00006 2.53593 R2 2.84286 0.00000 -0.00028 -0.00003 -0.00031 2.84255 R3 2.06350 -0.00001 0.00009 -0.00003 0.00006 2.06357 R4 2.87476 -0.00010 -0.00026 0.00018 -0.00007 2.87469 R5 2.06286 0.00002 -0.00001 0.00008 0.00007 2.06293 R6 2.08702 -0.00002 0.00002 -0.00003 -0.00001 2.08701 R7 2.92244 0.00000 0.00016 -0.00044 -0.00028 2.92216 R8 3.63800 0.00000 -0.00031 0.00028 -0.00003 3.63797 R9 2.06771 0.00005 0.00013 0.00008 0.00021 2.06792 R10 2.07163 0.00000 0.00002 -0.00004 -0.00002 2.07161 R11 2.07067 0.00000 -0.00002 0.00003 0.00001 2.07067 R12 3.57660 0.00004 -0.00011 0.00019 0.00008 3.57668 R13 3.58505 -0.00003 0.00006 -0.00015 -0.00009 3.58496 R14 3.58259 0.00003 -0.00005 0.00008 0.00004 3.58262 R15 2.07177 0.00000 -0.00003 0.00004 0.00002 2.07179 R16 2.07196 0.00000 0.00001 -0.00003 -0.00001 2.07194 R17 2.07109 0.00000 0.00001 -0.00002 -0.00001 2.07108 R18 2.07202 0.00000 0.00001 -0.00002 -0.00002 2.07201 R19 2.07225 0.00000 0.00001 0.00001 0.00002 2.07226 R20 2.07116 0.00000 0.00001 -0.00002 -0.00001 2.07115 R21 2.66179 0.00002 -0.00006 0.00008 0.00002 2.66181 R22 2.65836 -0.00002 0.00007 -0.00009 -0.00002 2.65834 R23 2.63637 -0.00002 0.00004 -0.00006 -0.00002 2.63636 R24 2.05775 -0.00002 0.00003 -0.00005 -0.00002 2.05772 R25 2.63908 0.00001 -0.00002 0.00002 0.00000 2.63908 R26 2.05468 0.00000 0.00000 0.00001 0.00000 2.05468 R27 2.63634 -0.00001 0.00002 -0.00002 0.00000 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63981 0.00002 -0.00002 0.00002 0.00000 2.63981 R30 2.05472 0.00000 0.00000 -0.00001 0.00000 2.05472 R31 2.05525 0.00001 -0.00001 0.00002 0.00001 2.05526 R32 2.07751 -0.00007 0.00002 -0.00028 -0.00026 2.07725 R33 2.07594 -0.00001 0.00030 0.00003 0.00033 2.07627 R34 2.05842 0.00013 -0.00020 0.00019 -0.00001 2.05841 A1 2.29398 -0.00018 0.00114 0.00045 0.00159 2.29557 A2 2.01440 0.00007 -0.00029 -0.00020 -0.00049 2.01391 A3 1.97474 0.00011 -0.00083 -0.00027 -0.00110 1.97364 A4 2.31064 -0.00023 0.00107 0.00044 0.00148 2.31212 A5 1.98482 0.00011 -0.00029 -0.00040 -0.00072 1.98410 A6 1.98698 0.00014 -0.00085 -0.00009 -0.00097 1.98601 A7 1.87890 0.00000 -0.00082 -0.00082 -0.00165 1.87725 A8 2.03108 -0.00001 0.00039 0.00057 0.00096 2.03204 A9 1.92693 -0.00014 0.00088 -0.00110 -0.00022 1.92671 A10 1.86957 0.00039 -0.00121 0.00001 -0.00120 1.86837 A11 1.82768 -0.00045 0.00099 -0.00010 0.00089 1.82858 A12 1.91724 0.00017 -0.00024 0.00135 0.00111 1.91835 A13 1.96657 -0.00011 -0.00056 -0.00039 -0.00096 1.96562 A14 1.93629 -0.00001 0.00005 -0.00031 -0.00026 1.93604 A15 1.93801 0.00004 0.00037 0.00031 0.00069 1.93870 A16 1.85849 0.00006 -0.00012 0.00016 0.00004 1.85853 A17 1.87859 0.00003 0.00035 0.00015 0.00051 1.87909 A18 1.88177 0.00000 -0.00009 0.00009 0.00000 1.88177 A19 1.92063 0.00000 -0.00039 0.00023 -0.00016 1.92048 A20 1.92630 0.00001 0.00039 -0.00052 -0.00013 1.92617 A21 1.89197 0.00000 -0.00019 0.00044 0.00025 1.89221 A22 1.91262 -0.00002 0.00029 -0.00051 -0.00023 1.91239 A23 1.92358 0.00001 0.00001 0.00016 0.00017 1.92374 A24 1.88843 0.00001 -0.00010 0.00021 0.00011 1.88854 A25 1.94792 -0.00001 0.00021 -0.00029 -0.00008 1.94784 A26 1.92328 0.00002 -0.00008 -0.00013 -0.00021 1.92307 A27 1.95738 0.00001 -0.00023 0.00053 0.00030 1.95768 A28 1.87823 -0.00001 0.00007 -0.00007 0.00000 1.87823 A29 1.88151 -0.00001 0.00012 -0.00021 -0.00009 1.88142 A30 1.87204 -0.00001 -0.00009 0.00017 0.00008 1.87212 A31 1.92391 0.00001 -0.00006 0.00017 0.00011 1.92401 A32 1.95082 0.00001 -0.00004 -0.00002 -0.00006 1.95075 A33 1.95849 -0.00003 0.00015 -0.00016 -0.00001 1.95848 A34 1.87449 0.00000 -0.00004 0.00006 0.00002 1.87451 A35 1.87591 0.00000 -0.00002 0.00000 -0.00002 1.87588 A36 1.87649 0.00000 0.00001 -0.00004 -0.00003 1.87646 A37 2.10194 -0.00006 0.00026 -0.00029 -0.00002 2.10192 A38 2.13514 0.00006 -0.00026 0.00022 -0.00003 2.13510 A39 2.04610 0.00000 -0.00001 0.00007 0.00006 2.04616 A40 2.12265 -0.00001 0.00001 -0.00006 -0.00005 2.12260 A41 2.09181 -0.00001 0.00005 -0.00007 -0.00002 2.09179 A42 2.06872 0.00002 -0.00005 0.00013 0.00007 2.06879 A43 2.09372 0.00000 0.00001 -0.00001 0.00000 2.09372 A44 2.09373 0.00002 -0.00007 0.00014 0.00007 2.09380 A45 2.09573 -0.00002 0.00006 -0.00012 -0.00006 2.09567 A46 2.08766 0.00001 -0.00001 0.00006 0.00005 2.08771 A47 2.09753 -0.00001 0.00004 -0.00009 -0.00005 2.09749 A48 2.09799 0.00000 -0.00002 0.00002 0.00000 2.09799 A49 2.09501 -0.00001 0.00001 -0.00005 -0.00003 2.09497 A50 2.09568 0.00000 0.00000 -0.00002 -0.00002 2.09565 A51 2.09250 0.00001 -0.00001 0.00007 0.00006 2.09256 A52 2.12123 0.00000 0.00000 -0.00001 -0.00002 2.12121 A53 2.09088 0.00000 0.00001 -0.00006 -0.00005 2.09083 A54 2.07107 0.00000 -0.00001 0.00008 0.00007 2.07114 A55 1.93639 0.00000 -0.00131 -0.00047 -0.00178 1.93461 A56 1.91584 0.00006 0.00011 0.00042 0.00053 1.91637 A57 1.98754 -0.00007 0.00106 0.00004 0.00110 1.98864 A58 1.85421 0.00001 -0.00036 0.00022 -0.00015 1.85406 A59 1.88428 -0.00001 0.00024 -0.00027 -0.00002 1.88426 A60 1.87996 0.00002 0.00021 0.00008 0.00028 1.88024 D1 -0.01117 -0.00021 0.00481 0.00175 0.00656 -0.00461 D2 3.08549 0.00034 0.00061 0.00014 0.00075 3.08624 D3 -3.13996 -0.00020 0.00344 0.00356 0.00701 -3.13295 D4 -0.04330 0.00035 -0.00075 0.00196 0.00120 -0.04210 D5 2.03033 -0.00002 0.02567 0.00741 0.03308 2.06340 D6 -2.20883 0.00003 0.02451 0.00765 0.03216 -2.17668 D7 -0.09973 0.00005 0.02557 0.00808 0.03366 -0.06607 D8 -1.12384 -0.00003 0.02702 0.00562 0.03264 -1.09120 D9 0.92019 0.00002 0.02585 0.00587 0.03171 0.95190 D10 3.02929 0.00004 0.02692 0.00630 0.03322 3.06251 D11 1.57080 0.00112 0.00000 0.00000 0.00000 1.57080 D12 -0.52656 0.00062 0.00194 0.00023 0.00218 -0.52438 D13 -2.72695 0.00051 0.00118 -0.00113 0.00005 -2.72690 D14 -1.52582 0.00057 0.00420 0.00161 0.00581 -1.52001 D15 2.66001 0.00007 0.00614 0.00185 0.00799 2.66799 D16 0.45962 -0.00004 0.00538 0.00048 0.00586 0.46548 D17 1.29094 0.00009 0.00111 -0.00437 -0.00326 1.28768 D18 -2.91032 0.00008 0.00061 -0.00464 -0.00403 -2.91435 D19 -0.81796 0.00011 0.00078 -0.00452 -0.00373 -0.82170 D20 -0.81142 -0.00019 0.00285 -0.00369 -0.00084 -0.81226 D21 1.27051 -0.00020 0.00235 -0.00396 -0.00161 1.26890 D22 -2.92032 -0.00018 0.00252 -0.00384 -0.00132 -2.92164 D23 -2.78701 0.00004 0.00243 -0.00423 -0.00180 -2.78881 D24 -0.70508 0.00003 0.00194 -0.00450 -0.00257 -0.70765 D25 1.38728 0.00006 0.00210 -0.00438 -0.00227 1.38500 D26 1.18401 0.00010 0.00053 -0.00088 -0.00035 1.18366 D27 -0.92905 0.00012 0.00017 -0.00005 0.00012 -0.92893 D28 -2.99438 0.00011 0.00018 -0.00027 -0.00008 -2.99447 D29 -3.08139 -0.00022 0.00051 -0.00241 -0.00189 -3.08328 D30 1.08874 -0.00019 0.00016 -0.00158 -0.00142 1.08731 D31 -0.97659 -0.00020 0.00017 -0.00180 -0.00163 -0.97822 D32 -1.07892 0.00008 -0.00048 -0.00183 -0.00231 -1.08123 D33 3.09121 0.00011 -0.00083 -0.00101 -0.00184 3.08937 D34 1.02588 0.00009 -0.00082 -0.00122 -0.00205 1.02383 D35 -3.13802 0.00000 -0.00176 0.00339 0.00163 -3.13638 D36 -1.05225 0.00000 -0.00159 0.00303 0.00145 -1.05081 D37 1.03187 0.00001 -0.00190 0.00350 0.00160 1.03347 D38 -1.01678 -0.00001 -0.00134 0.00256 0.00122 -1.01556 D39 1.06899 -0.00001 -0.00117 0.00220 0.00103 1.07002 D40 -3.13008 0.00001 -0.00149 0.00267 0.00119 -3.12889 D41 1.05952 0.00000 -0.00128 0.00260 0.00132 1.06084 D42 -3.13791 0.00000 -0.00110 0.00224 0.00113 -3.13677 D43 -1.05379 0.00001 -0.00142 0.00271 0.00129 -1.05250 D44 -3.05999 -0.00001 -0.00068 0.00199 0.00131 -3.05868 D45 -0.97663 0.00000 -0.00080 0.00216 0.00136 -0.97527 D46 1.13304 0.00000 -0.00071 0.00198 0.00127 1.13431 D47 1.10537 0.00000 -0.00063 0.00237 0.00174 1.10710 D48 -3.09445 0.00001 -0.00075 0.00254 0.00179 -3.09267 D49 -0.98478 0.00001 -0.00066 0.00235 0.00170 -0.98309 D50 -0.99250 -0.00001 -0.00075 0.00235 0.00160 -0.99090 D51 1.09087 0.00001 -0.00087 0.00252 0.00165 1.09252 D52 -3.08265 0.00000 -0.00078 0.00234 0.00156 -3.08109 D53 1.17417 0.00000 0.00400 -0.00522 -0.00122 1.17295 D54 -1.96388 0.00000 0.00456 -0.00599 -0.00143 -1.96532 D55 -3.00605 0.00000 0.00341 -0.00456 -0.00116 -3.00720 D56 0.13909 0.00000 0.00396 -0.00533 -0.00137 0.13772 D57 -0.91505 -0.00001 0.00370 -0.00497 -0.00126 -0.91632 D58 2.23008 -0.00002 0.00426 -0.00573 -0.00148 2.22861 D59 -3.13691 0.00000 0.00040 -0.00076 -0.00035 -3.13726 D60 0.00801 -0.00001 0.00042 -0.00070 -0.00028 0.00774 D61 0.00132 0.00000 -0.00013 -0.00003 -0.00015 0.00117 D62 -3.13695 -0.00001 -0.00010 0.00003 -0.00007 -3.13702 D63 3.13796 0.00000 -0.00048 0.00065 0.00018 3.13814 D64 -0.00628 0.00000 -0.00031 0.00063 0.00032 -0.00596 D65 -0.00019 0.00000 0.00006 -0.00009 -0.00003 -0.00023 D66 3.13875 0.00000 0.00023 -0.00011 0.00012 3.13886 D67 -0.00124 0.00001 0.00008 0.00016 0.00025 -0.00099 D68 -3.14112 0.00000 0.00002 0.00003 0.00005 -3.14108 D69 3.13707 0.00001 0.00006 0.00011 0.00017 3.13724 D70 -0.00282 0.00000 -0.00001 -0.00002 -0.00003 -0.00285 D71 -0.00001 -0.00001 0.00003 -0.00018 -0.00016 -0.00016 D72 -3.14057 0.00000 -0.00006 -0.00005 -0.00012 -3.14069 D73 3.13988 0.00000 0.00009 -0.00005 0.00004 3.13992 D74 -0.00068 0.00000 0.00000 0.00008 0.00008 -0.00060 D75 0.00111 0.00000 -0.00009 0.00007 -0.00002 0.00109 D76 -3.13994 0.00000 -0.00006 0.00009 0.00003 -3.13991 D77 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D78 0.00062 0.00000 0.00003 -0.00004 -0.00001 0.00061 D79 -0.00101 0.00000 0.00005 0.00007 0.00012 -0.00089 D80 -3.13998 0.00000 -0.00012 0.00009 -0.00003 -3.14001 D81 3.14004 0.00000 0.00002 0.00005 0.00007 3.14011 D82 0.00107 0.00000 -0.00015 0.00007 -0.00008 0.00099 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.064532 0.001800 NO RMS Displacement 0.010194 0.001200 NO Predicted change in Energy=-2.524963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057186 0.034514 -0.160911 2 6 0 0.525472 0.829689 0.813386 3 6 0 1.551798 0.609730 1.914469 4 1 0 2.538726 0.900249 1.512891 5 6 0 1.687567 -0.834459 2.450241 6 1 0 2.202150 -1.497327 1.747891 7 1 0 2.268781 -0.854319 3.379518 8 1 0 0.704674 -1.270968 2.660126 9 14 0 1.239387 1.824296 3.375073 10 6 0 -0.384446 1.388874 4.244480 11 1 0 -0.590541 2.069299 5.079056 12 1 0 -1.222067 1.463482 3.540939 13 1 0 -0.381061 0.366351 4.638923 14 6 0 1.162380 3.611208 2.742687 15 1 0 1.069019 4.307714 3.584342 16 1 0 2.067922 3.885910 2.188565 17 1 0 0.306137 3.779507 2.079552 18 6 0 2.689593 1.687404 4.588491 19 6 0 3.976838 2.119139 4.213434 20 6 0 5.062443 2.025202 5.084605 21 6 0 4.886091 1.493702 6.363954 22 6 0 3.621362 1.059675 6.761907 23 6 0 2.540223 1.156512 5.882610 24 1 0 1.563819 0.812892 6.216411 25 1 0 3.475352 0.646095 7.756834 26 1 0 5.729393 1.419642 7.045935 27 1 0 6.044576 2.367152 4.767298 28 1 0 4.139797 2.541070 3.222917 29 6 0 0.383261 -1.386394 -0.531515 30 1 0 -0.504329 -2.028246 -0.439202 31 1 0 0.689252 -1.435232 -1.585629 32 1 0 1.180192 -1.827277 0.065997 33 1 0 -0.687222 0.488378 -0.818414 34 1 0 0.120860 1.843184 0.784599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341957 0.000000 3 C 2.621439 1.521221 0.000000 4 H 3.115951 2.132482 1.104397 0.000000 5 C 3.198652 2.607518 1.546339 2.147629 0.000000 6 H 3.254371 3.016546 2.211424 2.432464 1.094297 7 H 4.267999 3.529879 2.191773 2.575981 1.096248 8 H 3.175181 2.802735 2.193319 3.064977 1.095752 9 Si 4.135711 2.839219 1.925132 2.451503 2.850466 10 C 4.629990 3.593473 3.128108 4.030542 3.529270 11 H 5.658371 4.580182 4.090791 4.886361 4.531254 12 H 4.169188 3.300777 3.326954 4.309730 3.864728 13 H 4.831209 3.958689 3.349302 4.310716 3.242143 14 C 4.737623 3.444518 3.137907 3.279638 4.486123 15 H 5.771565 4.479989 4.086152 4.249913 5.301955 16 H 4.939266 3.689276 3.327892 3.097153 4.742892 17 H 4.371113 3.217563 3.409753 3.687232 4.830574 18 C 5.676129 4.435146 3.099412 3.178315 3.454846 19 C 6.232514 5.013476 3.666657 3.293446 4.131991 20 C 7.518702 6.344815 4.937404 4.515729 5.148526 21 C 8.247509 7.089761 5.629993 5.421726 5.564893 22 C 7.853643 6.709869 5.289915 5.361873 5.090950 23 C 6.629366 5.464711 4.125784 4.377227 4.058589 24 H 6.598943 5.501921 4.306753 4.804287 4.112556 25 H 8.645726 7.546322 6.150984 6.318914 5.792076 26 H 9.275297 8.140854 6.666348 6.408174 6.522095 27 H 8.097980 6.961158 5.604660 5.003394 5.882397 28 H 5.865222 4.668834 3.484228 2.860054 4.243189 29 C 1.504211 2.596151 3.366426 3.748914 3.301017 30 H 2.155858 3.285918 4.089785 4.652627 3.818169 31 H 2.142307 3.303326 4.144459 4.298355 4.200691 32 H 2.186069 2.836673 3.081224 3.373206 2.632059 33 H 1.091992 2.061526 3.535051 4.001420 4.251309 34 H 2.041893 1.091655 2.201273 2.695480 3.521180 6 7 8 9 10 6 H 0.000000 7 H 1.755024 0.000000 8 H 1.768006 1.771314 0.000000 9 Si 3.822017 2.869607 3.221448 0.000000 10 C 4.610162 3.580459 3.281939 1.892695 0.000000 11 H 5.622865 4.428509 4.322753 2.512414 1.096344 12 H 4.868950 4.193361 3.459101 2.493282 1.096424 13 H 4.301667 3.177703 2.788417 2.519676 1.095970 14 C 5.307341 4.644417 4.904280 1.897077 3.096259 15 H 6.193145 5.303580 5.666447 2.498037 3.326856 16 H 5.402911 4.891675 5.354830 2.518834 4.059074 17 H 5.616925 5.197521 5.099333 2.524318 3.298325 18 C 4.295244 2.845884 4.050983 1.895843 3.107601 19 C 4.723055 3.529069 4.961114 2.878093 4.422109 20 C 5.632331 4.359302 5.977708 4.192687 5.547912 21 C 6.120280 4.611981 6.232655 4.726642 5.681700 22 C 5.804548 4.115021 5.546492 4.210593 4.742606 23 C 4.924739 3.222202 4.432415 2.902731 3.360231 24 H 5.070725 3.365193 4.210435 3.033380 2.831255 25 H 6.505590 4.782044 6.109682 5.058411 5.271280 26 H 7.001387 5.530763 7.191836 5.813701 6.725186 27 H 6.230189 5.153682 6.796370 5.032179 6.524009 28 H 4.715806 3.879934 5.162213 2.991537 4.779113 29 C 2.918279 4.374296 3.209860 5.128636 5.576882 30 H 3.519983 4.863216 3.411890 5.694850 5.798962 31 H 3.661294 5.242620 4.248960 5.961186 6.566474 32 H 1.995502 3.620924 2.695385 4.928232 5.500131 33 H 4.344815 5.306922 4.139193 4.804356 5.151258 34 H 4.052001 4.315518 3.681900 2.821705 3.525977 11 12 13 14 15 11 H 0.000000 12 H 1.769645 0.000000 13 H 1.771337 1.765377 0.000000 14 C 3.302853 3.306890 4.062883 0.000000 15 H 3.162090 3.652481 4.330037 1.096458 0.000000 16 H 4.326944 4.303615 4.938529 1.096594 1.767461 17 H 3.567333 3.136085 4.321140 1.096003 1.767876 18 C 3.338529 4.055686 3.343148 3.072523 3.240463 19 C 4.648951 5.283063 4.716417 3.508638 3.693376 20 C 5.653159 6.495653 5.708078 4.817727 4.838191 21 C 5.654712 6.729035 5.655929 5.609227 5.496812 22 C 4.646661 5.830652 4.583356 5.358269 5.211635 23 C 3.358655 4.442126 3.271851 4.217002 4.168519 24 H 2.741059 3.916961 2.543704 4.478671 4.402999 25 H 5.072228 6.364561 4.967046 6.267648 6.050420 26 H 6.650732 7.785224 6.651374 6.646692 6.484032 27 H 6.649112 7.424600 6.731159 5.429785 5.470040 28 H 5.103324 5.478313 5.212737 3.200129 3.561086 29 C 6.660977 5.223384 5.512687 6.025234 7.059278 30 H 6.873753 5.343111 5.615749 6.686238 7.668685 31 H 7.637908 6.191718 6.567824 6.665187 7.736553 32 H 6.591628 5.354919 5.306709 6.061527 7.073134 33 H 6.106456 4.498982 5.467279 5.084735 6.087361 34 H 4.358851 3.089504 4.157977 2.836333 3.848568 16 17 18 19 20 16 H 0.000000 17 H 1.768358 0.000000 18 C 3.313541 4.043827 0.000000 19 C 3.296291 4.558982 1.408568 0.000000 20 C 4.562504 5.893249 2.447581 1.395100 0.000000 21 C 5.576613 6.675101 2.830970 2.417157 1.396540 22 C 5.596092 6.349225 2.446625 2.782722 2.412944 23 C 4.617213 5.131715 1.406734 2.403469 2.784426 24 H 5.091277 5.243680 2.163853 3.397184 3.871828 25 H 6.594155 7.217598 3.426388 3.870017 3.400235 26 H 6.563756 7.723058 3.918049 3.403499 2.158318 27 H 4.976974 6.492181 3.427819 2.154952 1.087290 28 H 2.677899 4.187834 2.167171 1.088900 2.140860 29 C 6.167179 5.788795 6.401707 6.907756 8.066879 30 H 6.964113 6.382082 7.020320 7.676502 8.827901 31 H 6.667819 6.385439 7.202221 7.554529 8.694333 32 H 6.159047 6.021163 5.923194 6.371550 7.422930 33 H 5.308103 4.496276 6.486537 7.052115 8.382489 34 H 3.151968 2.336789 4.592631 5.167362 6.553048 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418364 1.396926 0.000000 24 H 3.394519 2.142883 1.087594 0.000000 25 H 2.156092 1.087311 2.155854 2.460626 0.000000 26 H 1.087079 2.157323 3.404903 4.290484 2.486856 27 H 2.157386 3.399990 3.871700 4.959116 4.301194 28 H 3.394119 3.871402 3.398471 4.310831 4.958711 29 C 8.724557 8.346409 7.229097 7.194795 9.076825 30 H 9.367159 8.855086 7.705666 7.526386 9.495523 31 H 9.454521 9.192561 8.118979 8.166441 9.968746 32 H 8.026633 7.689539 6.677249 6.704122 8.398470 33 H 9.146524 8.737937 7.467699 7.393325 9.533455 34 H 7.345663 6.971056 5.684589 5.713862 7.829285 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289508 2.458362 0.000000 29 C 9.688792 8.614929 6.605474 0.000000 30 H 10.333174 9.450678 7.473799 1.099233 0.000000 31 H 10.395057 9.137686 7.130172 1.098714 1.758009 32 H 8.941881 7.959754 6.148809 1.089265 1.770092 33 H 10.192555 8.946903 6.621632 2.177847 2.551598 34 H 8.416612 7.157293 4.752294 3.497310 4.108104 31 32 33 34 31 H 0.000000 32 H 1.767086 0.000000 33 H 2.486680 3.103495 0.000000 34 H 4.085224 3.887268 2.249031 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0855711 0.3142697 0.2962624 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0456636824 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000520 -0.000976 0.001265 Rot= 1.000000 0.000012 -0.000090 -0.000113 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) = -796.931609577 A.U. after 10 cycles NFock= 10 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 -0.001196612 -0.000500662 0.000965522 2 6 0.001906410 0.001192695 -0.001458174 3 6 -0.000427231 -0.002165688 0.000007428 4 1 -0.000246838 0.001516952 0.000496094 5 6 -0.000064103 -0.000059473 -0.000005735 6 1 -0.000010013 0.000011553 -0.000053124 7 1 0.000016836 0.000017762 -0.000012842 8 1 0.000013068 -0.000003105 0.000003691 9 14 0.000054947 0.000044865 -0.000055279 10 6 -0.000029608 0.000010877 -0.000030128 11 1 -0.000000151 -0.000010483 0.000004372 12 1 -0.000010532 -0.000011659 0.000013550 13 1 0.000005666 -0.000012062 0.000007142 14 6 0.000020539 -0.000000694 0.000011208 15 1 -0.000011854 -0.000001107 0.000001872 16 1 -0.000016312 0.000011557 -0.000000031 17 1 -0.000019401 -0.000015109 0.000008793 18 6 -0.000039599 -0.000042545 0.000056860 19 6 0.000029645 0.000034232 -0.000014362 20 6 -0.000022884 0.000017617 -0.000029536 21 6 -0.000008882 -0.000012205 0.000008754 22 6 0.000015700 0.000007585 0.000010249 23 6 0.000018784 0.000008580 -0.000026576 24 1 -0.000002218 -0.000001592 0.000006020 25 1 0.000004562 -0.000000526 -0.000000974 26 1 0.000003541 0.000010051 -0.000003680 27 1 0.000004544 0.000004252 0.000012173 28 1 -0.000014671 -0.000011687 0.000009047 29 6 -0.000063227 -0.000029511 -0.000075266 30 1 0.000046600 -0.000004872 0.000025181 31 1 0.000016939 -0.000011244 0.000022080 32 1 0.000041572 -0.000006713 0.000076175 33 1 0.000019000 0.000028338 0.000008315 34 1 -0.000034217 -0.000015978 0.000011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165688 RMS 0.000412323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223870 RMS 0.000151408 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -2.31D-06 DEPred=-2.52D-06 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 1.0406D+00 2.4774D-01 Trust test= 9.16D-01 RLast= 8.26D-02 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00041 0.00086 0.00102 0.00142 0.00219 Eigenvalues --- 0.00309 0.00541 0.01436 0.01826 0.01999 Eigenvalues --- 0.02083 0.02131 0.02146 0.02165 0.02233 Eigenvalues --- 0.02307 0.02466 0.02522 0.02928 0.03073 Eigenvalues --- 0.03234 0.03646 0.04491 0.04891 0.05052 Eigenvalues --- 0.05294 0.05399 0.05472 0.05597 0.05757 Eigenvalues --- 0.06878 0.07033 0.08656 0.09745 0.12952 Eigenvalues --- 0.13159 0.13906 0.14330 0.14928 0.15079 Eigenvalues --- 0.15357 0.15899 0.15959 0.15985 0.16002 Eigenvalues --- 0.16005 0.16019 0.16039 0.16098 0.16218 Eigenvalues --- 0.16359 0.16655 0.16715 0.17135 0.17910 Eigenvalues --- 0.18673 0.19372 0.19768 0.20079 0.20289 Eigenvalues --- 0.20913 0.22008 0.22075 0.23788 0.28336 Eigenvalues --- 0.30961 0.32400 0.33737 0.33781 0.33828 Eigenvalues --- 0.33949 0.34051 0.34088 0.34092 0.34119 Eigenvalues --- 0.34163 0.34267 0.34424 0.34579 0.34637 Eigenvalues --- 0.34748 0.34959 0.35076 0.35126 0.35129 Eigenvalues --- 0.35146 0.35154 0.41351 0.41392 0.44391 Eigenvalues --- 0.45560 0.46110 0.46346 0.48599 0.62986 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 10 RFO step: Lambda=-5.00800824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26623 -0.29977 0.14210 -0.08494 -0.02363 Iteration 1 RMS(Cart)= 0.00227344 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53593 -0.00003 0.00001 0.00004 0.00005 2.53598 R2 2.84255 0.00004 0.00001 0.00009 0.00011 2.84265 R3 2.06357 -0.00001 0.00000 -0.00001 -0.00001 2.06355 R4 2.87469 -0.00009 -0.00011 0.00002 -0.00010 2.87460 R5 2.06293 0.00000 0.00000 -0.00001 0.00000 2.06293 R6 2.08701 0.00000 0.00002 0.00001 0.00003 2.08704 R7 2.92216 0.00001 -0.00007 -0.00004 -0.00011 2.92204 R8 3.63797 0.00000 -0.00009 0.00003 -0.00006 3.63791 R9 2.06792 0.00002 0.00004 -0.00007 -0.00002 2.06790 R10 2.07161 0.00000 -0.00001 0.00000 -0.00001 2.07160 R11 2.07067 -0.00001 0.00001 -0.00004 -0.00003 2.07064 R12 3.57668 0.00002 0.00000 0.00009 0.00009 3.57677 R13 3.58496 0.00000 -0.00001 -0.00003 -0.00004 3.58491 R14 3.58262 0.00002 0.00000 0.00008 0.00008 3.58270 R15 2.07179 0.00000 0.00000 0.00001 0.00001 2.07180 R16 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R17 2.07108 0.00001 0.00000 0.00002 0.00002 2.07110 R18 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R19 2.07226 0.00000 0.00000 -0.00002 -0.00001 2.07225 R20 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 R21 2.66181 0.00002 -0.00001 0.00005 0.00004 2.66185 R22 2.65834 -0.00001 0.00001 -0.00005 -0.00004 2.65831 R23 2.63636 -0.00002 0.00001 -0.00004 -0.00003 2.63632 R24 2.05772 -0.00002 0.00000 -0.00004 -0.00004 2.05769 R25 2.63908 0.00001 0.00000 0.00002 0.00001 2.63909 R26 2.05468 0.00000 0.00000 0.00000 0.00001 2.05468 R27 2.63634 -0.00001 0.00000 -0.00002 -0.00001 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63981 0.00002 -0.00001 0.00003 0.00003 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05526 0.00000 0.00000 0.00002 0.00002 2.05527 R32 2.07725 -0.00003 -0.00007 -0.00002 -0.00009 2.07716 R33 2.07627 -0.00002 0.00007 -0.00008 -0.00002 2.07625 R34 2.05841 0.00007 0.00009 -0.00005 0.00004 2.05845 A1 2.29557 -0.00019 0.00008 -0.00020 -0.00012 2.29545 A2 2.01391 0.00006 -0.00002 -0.00008 -0.00010 2.01381 A3 1.97364 0.00013 -0.00006 0.00028 0.00023 1.97387 A4 2.31212 -0.00020 0.00007 -0.00003 0.00004 2.31216 A5 1.98410 0.00011 -0.00002 -0.00005 -0.00007 1.98403 A6 1.98601 0.00011 -0.00009 0.00009 0.00000 1.98602 A7 1.87725 -0.00001 -0.00040 -0.00018 -0.00059 1.87666 A8 2.03204 0.00002 0.00007 0.00006 0.00012 2.03217 A9 1.92671 -0.00010 0.00024 0.00003 0.00028 1.92699 A10 1.86837 0.00043 -0.00018 0.00031 0.00013 1.86850 A11 1.82858 -0.00047 0.00008 -0.00054 -0.00046 1.82812 A12 1.91835 0.00010 0.00016 0.00025 0.00041 1.91876 A13 1.96562 -0.00006 -0.00027 -0.00002 -0.00029 1.96533 A14 1.93604 -0.00002 -0.00012 -0.00016 -0.00027 1.93576 A15 1.93870 0.00002 0.00016 0.00000 0.00016 1.93885 A16 1.85853 0.00004 0.00017 -0.00004 0.00014 1.85867 A17 1.87909 0.00001 0.00012 0.00003 0.00015 1.87924 A18 1.88177 0.00001 -0.00005 0.00020 0.00015 1.88192 A19 1.92048 0.00000 -0.00006 0.00013 0.00007 1.92055 A20 1.92617 0.00001 0.00001 0.00004 0.00005 1.92622 A21 1.89221 -0.00001 -0.00002 -0.00020 -0.00022 1.89199 A22 1.91239 -0.00002 -0.00003 -0.00018 -0.00021 1.91219 A23 1.92374 0.00001 0.00005 0.00011 0.00016 1.92391 A24 1.88854 0.00000 0.00005 0.00010 0.00015 1.88868 A25 1.94784 0.00000 0.00000 0.00005 0.00005 1.94789 A26 1.92307 0.00003 -0.00005 0.00012 0.00008 1.92314 A27 1.95768 -0.00001 0.00004 -0.00008 -0.00004 1.95765 A28 1.87823 -0.00001 0.00002 -0.00004 -0.00003 1.87821 A29 1.88142 0.00000 0.00000 -0.00008 -0.00008 1.88133 A30 1.87212 -0.00001 -0.00001 0.00002 0.00002 1.87214 A31 1.92401 0.00000 0.00003 -0.00002 0.00001 1.92402 A32 1.95075 0.00003 0.00000 0.00023 0.00023 1.95099 A33 1.95848 -0.00003 -0.00001 -0.00024 -0.00025 1.95823 A34 1.87451 -0.00001 0.00000 0.00004 0.00004 1.87456 A35 1.87588 0.00000 -0.00001 -0.00006 -0.00007 1.87582 A36 1.87646 0.00000 -0.00002 0.00005 0.00004 1.87650 A37 2.10192 -0.00006 0.00005 -0.00030 -0.00025 2.10167 A38 2.13510 0.00007 -0.00007 0.00030 0.00023 2.13533 A39 2.04616 0.00000 0.00002 0.00000 0.00001 2.04618 A40 2.12260 0.00000 -0.00001 0.00000 -0.00001 2.12259 A41 2.09179 -0.00001 0.00001 -0.00007 -0.00006 2.09173 A42 2.06879 0.00001 0.00001 0.00007 0.00007 2.06887 A43 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09371 A44 2.09380 0.00002 0.00000 0.00009 0.00010 2.09390 A45 2.09567 -0.00002 0.00000 -0.00009 -0.00009 2.09558 A46 2.08771 0.00000 0.00001 0.00001 0.00002 2.08773 A47 2.09749 -0.00001 0.00000 -0.00004 -0.00005 2.09744 A48 2.09799 0.00000 -0.00001 0.00003 0.00003 2.09802 A49 2.09497 0.00000 -0.00001 -0.00001 -0.00001 2.09496 A50 2.09565 0.00000 -0.00001 0.00000 -0.00001 2.09564 A51 2.09256 0.00000 0.00001 0.00001 0.00002 2.09258 A52 2.12121 0.00000 -0.00001 0.00000 -0.00001 2.12121 A53 2.09083 0.00000 -0.00001 0.00002 0.00000 2.09083 A54 2.07114 0.00000 0.00002 -0.00002 0.00000 2.07114 A55 1.93461 0.00003 -0.00034 0.00014 -0.00020 1.93441 A56 1.91637 0.00004 0.00024 0.00020 0.00045 1.91682 A57 1.98864 -0.00007 0.00007 -0.00031 -0.00023 1.98840 A58 1.85406 0.00000 0.00006 0.00017 0.00023 1.85429 A59 1.88426 -0.00001 -0.00007 -0.00023 -0.00030 1.88396 A60 1.88024 0.00001 0.00005 0.00004 0.00009 1.88033 D1 -0.00461 -0.00027 0.00142 0.00063 0.00206 -0.00256 D2 3.08624 0.00035 0.00010 0.00109 0.00119 3.08743 D3 -3.13295 -0.00028 0.00154 -0.00007 0.00147 -3.13148 D4 -0.04210 0.00034 0.00022 0.00039 0.00060 -0.04150 D5 2.06340 -0.00003 0.00594 -0.00130 0.00465 2.06805 D6 -2.17668 0.00001 0.00596 -0.00088 0.00508 -2.17160 D7 -0.06607 0.00001 0.00625 -0.00088 0.00536 -0.06070 D8 -1.09120 -0.00002 0.00583 -0.00060 0.00522 -1.08598 D9 0.95190 0.00002 0.00584 -0.00019 0.00565 0.95756 D10 3.06251 0.00002 0.00613 -0.00019 0.00594 3.06845 D11 1.57080 0.00122 0.00000 0.00000 0.00000 1.57080 D12 -0.52438 0.00066 0.00050 -0.00030 0.00020 -0.52418 D13 -2.72690 0.00061 0.00000 -0.00072 -0.00072 -2.72762 D14 -1.52001 0.00060 0.00132 -0.00045 0.00086 -1.51914 D15 2.66799 0.00004 0.00182 -0.00075 0.00107 2.66906 D16 0.46548 -0.00001 0.00132 -0.00118 0.00015 0.46562 D17 1.28768 0.00011 -0.00286 0.00045 -0.00241 1.28527 D18 -2.91435 0.00011 -0.00290 0.00028 -0.00262 -2.91697 D19 -0.82170 0.00012 -0.00293 0.00042 -0.00252 -0.82421 D20 -0.81226 -0.00022 -0.00224 0.00041 -0.00183 -0.81409 D21 1.26890 -0.00022 -0.00228 0.00025 -0.00204 1.26686 D22 -2.92164 -0.00020 -0.00231 0.00038 -0.00193 -2.92357 D23 -2.78881 0.00007 -0.00232 0.00076 -0.00156 -2.79037 D24 -0.70765 0.00006 -0.00237 0.00059 -0.00177 -0.70942 D25 1.38500 0.00008 -0.00240 0.00073 -0.00167 1.38334 D26 1.18366 0.00010 -0.00009 0.00121 0.00113 1.18478 D27 -0.92893 0.00012 -0.00002 0.00133 0.00130 -0.92763 D28 -2.99447 0.00011 -0.00007 0.00130 0.00123 -2.99324 D29 -3.08328 -0.00021 -0.00040 0.00072 0.00032 -3.08296 D30 1.08731 -0.00019 -0.00034 0.00084 0.00050 1.08782 D31 -0.97822 -0.00020 -0.00039 0.00081 0.00043 -0.97779 D32 -1.08123 0.00009 -0.00049 0.00091 0.00042 -1.08081 D33 3.08937 0.00010 -0.00043 0.00103 0.00060 3.08997 D34 1.02383 0.00010 -0.00048 0.00101 0.00053 1.02436 D35 -3.13638 -0.00001 0.00003 0.00046 0.00049 -3.13590 D36 -1.05081 0.00000 0.00002 0.00052 0.00054 -1.05027 D37 1.03347 0.00000 0.00000 0.00058 0.00059 1.03405 D38 -1.01556 0.00000 -0.00001 0.00048 0.00046 -1.01509 D39 1.07002 0.00000 -0.00002 0.00054 0.00051 1.07053 D40 -3.12889 0.00001 -0.00004 0.00060 0.00056 -3.12833 D41 1.06084 0.00000 0.00006 0.00056 0.00062 1.06145 D42 -3.13677 0.00000 0.00005 0.00062 0.00067 -3.13610 D43 -1.05250 0.00001 0.00004 0.00068 0.00072 -1.05178 D44 -3.05868 -0.00001 -0.00009 0.00115 0.00106 -3.05762 D45 -0.97527 0.00000 -0.00006 0.00134 0.00127 -0.97400 D46 1.13431 0.00001 -0.00009 0.00140 0.00131 1.13562 D47 1.10710 0.00000 -0.00001 0.00108 0.00107 1.10818 D48 -3.09267 0.00001 0.00002 0.00127 0.00128 -3.09138 D49 -0.98309 0.00001 -0.00001 0.00133 0.00132 -0.98177 D50 -0.99090 -0.00001 -0.00008 0.00099 0.00091 -0.98999 D51 1.09252 0.00000 -0.00006 0.00117 0.00112 1.09363 D52 -3.08109 0.00000 -0.00008 0.00123 0.00115 -3.07994 D53 1.17295 0.00000 0.00113 -0.00154 -0.00041 1.17254 D54 -1.96532 0.00000 0.00129 -0.00178 -0.00049 -1.96580 D55 -3.00720 0.00000 0.00107 -0.00144 -0.00036 -3.00757 D56 0.13772 0.00000 0.00124 -0.00168 -0.00044 0.13728 D57 -0.91632 -0.00001 0.00110 -0.00153 -0.00043 -0.91674 D58 2.22861 -0.00001 0.00126 -0.00177 -0.00051 2.22810 D59 -3.13726 0.00000 0.00006 -0.00009 -0.00003 -3.13729 D60 0.00774 -0.00001 0.00009 -0.00028 -0.00020 0.00754 D61 0.00117 0.00000 -0.00009 0.00014 0.00005 0.00122 D62 -3.13702 0.00000 -0.00007 -0.00005 -0.00012 -3.13714 D63 3.13814 0.00000 -0.00015 0.00018 0.00003 3.13817 D64 -0.00596 0.00000 -0.00003 0.00001 -0.00002 -0.00598 D65 -0.00023 0.00000 0.00001 -0.00005 -0.00004 -0.00027 D66 3.13886 0.00000 0.00013 -0.00023 -0.00010 3.13877 D67 -0.00099 0.00000 0.00011 -0.00010 0.00001 -0.00098 D68 -3.14108 0.00000 0.00002 -0.00007 -0.00005 -3.14112 D69 3.13724 0.00001 0.00009 0.00009 0.00018 3.13742 D70 -0.00285 0.00000 0.00000 0.00012 0.00012 -0.00272 D71 -0.00016 0.00000 -0.00004 -0.00004 -0.00008 -0.00024 D72 -3.14069 0.00000 -0.00006 0.00008 0.00002 -3.14067 D73 3.13992 0.00000 0.00005 -0.00007 -0.00002 3.13990 D74 -0.00060 0.00000 0.00003 0.00005 0.00008 -0.00052 D75 0.00109 0.00000 -0.00004 0.00013 0.00008 0.00117 D76 -3.13991 0.00000 -0.00002 0.00006 0.00003 -3.13988 D77 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D78 0.00061 0.00000 0.00000 -0.00006 -0.00006 0.00054 D79 -0.00089 0.00000 0.00006 -0.00008 -0.00002 -0.00091 D80 -3.14001 0.00000 -0.00006 0.00009 0.00003 -3.13998 D81 3.14011 0.00000 0.00004 -0.00001 0.00003 3.14014 D82 0.00099 0.00000 -0.00008 0.00016 0.00008 0.00107 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014316 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-4.672832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058792 0.035331 -0.162018 2 6 0 0.526233 0.830005 0.813128 3 6 0 1.551406 0.609460 1.915100 4 1 0 2.538502 0.900206 1.514055 5 6 0 1.686813 -0.834916 2.450280 6 1 0 2.200071 -1.497708 1.746907 7 1 0 2.269389 -0.855174 3.378692 8 1 0 0.703965 -1.270887 2.661422 9 14 0 1.238878 1.824063 3.375605 10 6 0 -0.384926 1.388612 4.245159 11 1 0 -0.591316 2.069383 5.079385 12 1 0 -1.222572 1.462544 3.541574 13 1 0 -0.381196 0.366314 4.640205 14 6 0 1.161349 3.610909 2.743164 15 1 0 1.069007 4.307500 3.584861 16 1 0 2.066106 3.885631 2.187785 17 1 0 0.304162 3.779046 2.081201 18 6 0 2.689408 1.687241 4.588707 19 6 0 3.976536 2.118726 4.212872 20 6 0 5.062528 2.024993 5.083554 21 6 0 4.886718 1.493951 6.363175 22 6 0 3.622130 1.060263 6.761921 23 6 0 2.540577 1.156887 5.883088 24 1 0 1.564268 0.813566 6.217504 25 1 0 3.476570 0.647078 7.757076 26 1 0 5.730357 1.420085 7.044761 27 1 0 6.044596 2.366664 4.765739 28 1 0 4.139024 2.540122 3.222072 29 6 0 0.383504 -1.386259 -0.531430 30 1 0 -0.506486 -2.025572 -0.445377 31 1 0 0.696828 -1.435647 -1.583353 32 1 0 1.174817 -1.829711 0.071662 33 1 0 -0.683841 0.490146 -0.820856 34 1 0 0.122390 1.843791 0.783841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341983 0.000000 3 C 2.621438 1.521170 0.000000 4 H 3.115476 2.132007 1.104413 0.000000 5 C 3.198732 2.607523 1.546279 2.147683 0.000000 6 H 3.252579 3.015281 2.211156 2.432848 1.094285 7 H 4.268063 3.529949 2.191519 2.575005 1.096245 8 H 3.177148 2.803841 2.193367 3.065228 1.095738 9 Si 4.136054 2.839419 1.925100 2.451102 2.850797 10 C 4.631572 3.594591 3.128200 4.030372 3.529557 11 H 5.659710 4.581039 4.090884 4.886134 4.531779 12 H 4.170783 3.301945 3.326879 4.309610 3.864424 13 H 4.833682 3.960423 3.349667 4.310741 3.242744 14 C 4.737137 3.444101 3.137918 3.279507 4.486341 15 H 5.771574 4.479964 4.086112 4.249389 5.302208 16 H 4.937175 3.687511 3.327547 3.096745 4.743030 17 H 4.371229 3.217789 3.410203 3.688042 4.830797 18 C 5.676119 4.434994 3.099167 3.177370 3.455335 19 C 6.231285 5.012349 3.665910 3.291860 4.132016 20 C 7.517456 6.343697 4.936680 4.514108 5.148656 21 C 8.247095 7.089264 5.629565 5.420389 5.565407 22 C 7.854221 6.710121 5.289877 5.360966 5.091896 23 C 6.630267 5.465246 4.125902 4.376566 4.059601 24 H 6.600788 5.503186 4.307262 4.804068 4.113938 25 H 8.646820 7.546944 6.151127 6.318177 5.793239 26 H 9.274797 8.140291 6.665896 6.406787 6.522617 27 H 8.096157 6.959654 5.603809 5.001664 5.882324 28 H 5.862963 4.666880 3.483016 2.858027 4.242627 29 C 1.504268 2.596158 3.366363 3.749127 3.300484 30 H 2.155725 3.287045 4.092696 4.655266 3.822703 31 H 2.142675 3.302333 4.141490 4.294405 4.196564 32 H 2.185977 2.836287 3.080526 3.375290 2.628609 33 H 1.091984 2.061478 3.534971 4.000432 4.251603 34 H 2.041867 1.091654 2.201228 2.694655 3.521352 6 7 8 9 10 6 H 0.000000 7 H 1.755100 0.000000 8 H 1.768083 1.771396 0.000000 9 Si 3.822396 2.870587 3.221010 0.000000 10 C 4.610240 3.582000 3.281287 1.892744 0.000000 11 H 5.623289 4.430465 4.322233 2.512500 1.096348 12 H 4.868100 4.194298 3.458014 2.493387 1.096425 13 H 4.302172 3.179473 2.788115 2.519699 1.095978 14 C 5.307488 4.645163 4.903857 1.897053 3.096055 15 H 6.193369 5.304397 5.666074 2.498020 3.327134 16 H 5.403023 4.892322 5.354385 2.518985 4.058996 17 H 5.616970 5.198230 5.098856 2.524111 3.297231 18 C 4.296414 2.846827 4.050547 1.895883 3.107850 19 C 4.723918 3.529063 4.960462 2.877952 4.422268 20 C 5.633497 4.359305 5.977174 4.192584 5.548210 21 C 6.121930 4.612584 6.232393 4.726656 5.682193 22 C 5.806533 4.116436 5.546533 4.210750 4.743248 23 C 4.926541 3.223962 4.432421 2.902931 3.360815 24 H 5.072718 3.367601 4.210793 3.033706 2.831993 25 H 6.507818 4.783753 6.109960 5.058641 5.272058 26 H 7.003120 5.531290 7.191634 5.813715 6.725731 27 H 6.231139 5.153283 6.795753 5.032078 6.524289 28 H 4.715901 3.879188 5.161177 2.991181 4.778997 29 C 2.916017 4.373519 3.210968 5.128622 5.577293 30 H 3.522811 4.868143 3.418617 5.697885 5.802806 31 H 3.654343 5.237537 4.247978 5.959094 6.566444 32 H 1.991938 3.617217 2.690882 4.926481 5.496224 33 H 4.343031 5.307321 4.141679 4.804838 5.153746 34 H 4.050909 4.315932 3.683037 2.822088 3.527787 11 12 13 14 15 11 H 0.000000 12 H 1.769633 0.000000 13 H 1.771292 1.765396 0.000000 14 C 3.302433 3.306964 4.062709 0.000000 15 H 3.162189 3.653353 4.330102 1.096459 0.000000 16 H 4.326892 4.303429 4.938546 1.096587 1.767485 17 H 3.565661 3.135250 4.320296 1.096009 1.767837 18 C 3.339153 4.055929 3.343068 3.072701 3.240241 19 C 4.649575 5.283175 4.716289 3.508835 3.693082 20 C 5.654019 6.495886 5.708055 4.817857 4.837781 21 C 5.655801 6.729475 5.656068 5.609310 5.496363 22 C 4.647836 5.831261 4.583652 5.358325 5.211209 23 C 3.359664 4.442680 3.272082 4.217062 4.168180 24 H 2.742068 3.917684 2.544157 4.478672 4.402689 25 H 5.073527 6.365326 4.967502 6.267684 6.049994 26 H 6.651905 7.785714 6.651572 6.646750 6.483538 27 H 6.649968 7.424806 6.731119 5.430014 5.469717 28 H 5.103658 5.478136 5.212383 3.200388 3.560934 29 C 6.661305 5.223459 5.513809 6.024923 7.059226 30 H 6.877416 5.345607 5.621384 6.687180 7.670254 31 H 7.637842 6.192616 6.568247 6.663501 7.735160 32 H 6.587826 5.350393 5.302385 6.061142 7.072420 33 H 6.108632 4.501842 5.470842 5.083908 6.087283 34 H 4.360271 3.091823 4.160298 2.835682 3.848593 16 17 18 19 20 16 H 0.000000 17 H 1.768380 0.000000 18 C 3.314491 4.043839 0.000000 19 C 3.297373 4.559278 1.408591 0.000000 20 C 4.563551 5.893461 2.447580 1.395082 0.000000 21 C 5.577622 6.675087 2.830948 2.417143 1.396547 22 C 5.597020 6.349003 2.446616 2.782732 2.412957 23 C 4.618055 5.131434 1.406715 2.403483 2.784438 24 H 5.091960 5.243181 2.163845 3.397209 3.871849 25 H 6.595047 7.217269 3.426387 3.870026 3.400240 26 H 6.564745 7.723033 3.918029 3.403467 2.158296 27 H 4.978101 6.492623 3.427863 2.154997 1.087292 28 H 2.679017 4.188400 2.167138 1.088881 2.140872 29 C 6.165883 5.789000 6.401516 6.906750 8.065851 30 H 6.963770 6.382346 7.024295 7.679321 8.831198 31 H 6.664263 6.385622 7.198412 7.548925 8.688096 32 H 6.159343 6.021166 5.921709 6.370981 7.422405 33 H 5.305040 4.496103 6.486541 7.050518 8.380845 34 H 3.149318 2.336963 4.592505 5.166071 6.551743 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418361 1.396940 0.000000 24 H 3.394527 2.142906 1.087604 0.000000 25 H 2.156078 1.087310 2.155881 2.460671 0.000000 26 H 1.087080 2.157335 3.404917 4.290515 2.486864 27 H 2.157339 3.399966 3.871715 4.959140 4.301143 28 H 3.394120 3.871394 3.398437 4.310798 4.958702 29 C 8.724112 8.346684 7.229564 7.195940 9.077492 30 H 9.371770 8.860756 7.711168 7.532776 9.502002 31 H 9.449076 9.188610 8.115934 8.164850 9.965357 32 H 8.025464 7.687708 6.675158 6.701489 8.396318 33 H 9.145986 8.738703 7.468887 7.395749 9.534913 34 H 7.345079 6.971337 5.685225 5.715337 7.829985 26 27 28 29 30 26 H 0.000000 27 H 2.487709 0.000000 28 H 4.289496 2.458495 0.000000 29 C 9.688296 8.613501 6.603725 0.000000 30 H 10.337937 9.453261 7.475059 1.099184 0.000000 31 H 10.389224 9.130562 7.123733 1.098705 1.758114 32 H 8.940818 7.959816 6.148744 1.089287 1.769878 33 H 10.191892 8.944453 6.618739 2.178048 2.549760 34 H 8.415935 7.155518 4.750074 3.497334 4.108336 31 32 33 34 31 H 0.000000 32 H 1.767154 0.000000 33 H 2.489242 3.103697 0.000000 34 H 4.085131 3.887083 2.248869 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0853232 0.3142846 0.2962696 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0368250783 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000122 -0.000001 0.000085 Rot= 1.000000 -0.000024 -0.000023 -0.000040 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) = -796.931610105 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 -0.001213619 -0.000532257 0.001012229 2 6 0.001892684 0.001186003 -0.001504681 3 6 -0.000449188 -0.002130713 -0.000016114 4 1 -0.000231267 0.001483839 0.000506710 5 6 -0.000006794 0.000000180 0.000010340 6 1 0.000007292 0.000001241 -0.000012942 7 1 0.000005470 0.000001000 -0.000004225 8 1 0.000008005 -0.000006364 -0.000000090 9 14 0.000024087 0.000008806 -0.000016872 10 6 -0.000012809 0.000004354 -0.000012479 11 1 0.000002363 -0.000007460 0.000001940 12 1 -0.000005840 -0.000010630 0.000008101 13 1 0.000004048 -0.000010851 0.000001902 14 6 0.000012271 0.000004513 0.000006140 15 1 -0.000007327 -0.000004420 0.000003555 16 1 -0.000013341 0.000010874 0.000000434 17 1 -0.000014128 -0.000011476 0.000003768 18 6 -0.000035245 -0.000021434 0.000037642 19 6 0.000012731 0.000013754 -0.000007598 20 6 -0.000009889 0.000010642 -0.000017498 21 6 -0.000007732 -0.000000717 0.000009447 22 6 0.000012690 0.000003103 0.000002505 23 6 0.000008092 0.000007279 -0.000015283 24 1 0.000001918 -0.000002655 0.000002780 25 1 0.000001434 -0.000000508 -0.000001191 26 1 0.000001043 0.000006561 -0.000001752 27 1 -0.000000828 0.000006807 0.000003805 28 1 -0.000006555 0.000001539 0.000001066 29 6 -0.000021021 -0.000005762 -0.000017954 30 1 0.000016213 -0.000001576 0.000000405 31 1 0.000005187 -0.000003849 0.000003526 32 1 0.000020882 -0.000002133 0.000011095 33 1 0.000007241 0.000008466 -0.000000194 34 1 -0.000008069 -0.000006156 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130713 RMS 0.000411807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229687 RMS 0.000148185 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -5.28D-07 DEPred=-4.67D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.56D-02 DXMaxT set to 6.19D-01 ITU= 0 1 1 1 1 -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00037 0.00086 0.00101 0.00143 0.00232 Eigenvalues --- 0.00310 0.00536 0.01434 0.01760 0.02000 Eigenvalues --- 0.02082 0.02131 0.02146 0.02165 0.02233 Eigenvalues --- 0.02311 0.02466 0.02515 0.02919 0.03073 Eigenvalues --- 0.03222 0.03647 0.04445 0.04888 0.05079 Eigenvalues --- 0.05290 0.05384 0.05402 0.05591 0.05723 Eigenvalues --- 0.06925 0.07022 0.08609 0.09748 0.12956 Eigenvalues --- 0.13082 0.13903 0.14240 0.14932 0.15052 Eigenvalues --- 0.15090 0.15912 0.15959 0.15976 0.16003 Eigenvalues --- 0.16007 0.16016 0.16038 0.16102 0.16216 Eigenvalues --- 0.16347 0.16633 0.16698 0.16980 0.17899 Eigenvalues --- 0.18621 0.19406 0.19782 0.20084 0.20268 Eigenvalues --- 0.20777 0.22006 0.22074 0.23751 0.28340 Eigenvalues --- 0.31179 0.32319 0.33770 0.33788 0.33832 Eigenvalues --- 0.33950 0.34051 0.34088 0.34092 0.34109 Eigenvalues --- 0.34163 0.34268 0.34427 0.34589 0.34660 Eigenvalues --- 0.34747 0.34974 0.35075 0.35126 0.35129 Eigenvalues --- 0.35149 0.35155 0.41353 0.41400 0.44396 Eigenvalues --- 0.45560 0.46156 0.46345 0.49606 0.63873 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 RFO step: Lambda=-1.40772508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28349 -0.31019 0.01729 -0.02609 0.03550 Iteration 1 RMS(Cart)= 0.00117118 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000009 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 2.53598 0.00000 0.00001 0.00000 0.00001 2.53599 R2 2.84265 0.00001 0.00006 0.00000 0.00007 2.84272 R3 2.06355 0.00000 -0.00001 0.00000 -0.00001 2.06354 R4 2.87460 -0.00001 -0.00002 -0.00001 -0.00002 2.87457 R5 2.06293 0.00000 -0.00001 0.00000 -0.00001 2.06292 R6 2.08704 0.00000 0.00001 0.00000 0.00001 2.08705 R7 2.92204 0.00000 -0.00004 0.00004 0.00000 2.92204 R8 3.63791 0.00000 0.00000 -0.00002 -0.00002 3.63789 R9 2.06790 0.00001 -0.00002 0.00002 0.00001 2.06791 R10 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R11 2.07064 0.00000 0.00000 0.00000 -0.00001 2.07064 R12 3.57677 0.00001 0.00002 0.00001 0.00003 3.57680 R13 3.58491 0.00000 -0.00001 0.00001 0.00001 3.58492 R14 3.58270 0.00000 0.00002 -0.00004 -0.00001 3.58269 R15 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R16 2.07194 0.00000 0.00000 -0.00001 0.00000 2.07194 R17 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 R18 2.07201 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07225 0.00000 0.00000 -0.00001 -0.00001 2.07224 R20 2.07116 0.00000 0.00000 0.00001 0.00002 2.07117 R21 2.66185 0.00001 0.00001 0.00003 0.00004 2.66190 R22 2.65831 -0.00001 -0.00001 -0.00004 -0.00005 2.65826 R23 2.63632 -0.00001 -0.00001 -0.00002 -0.00003 2.63629 R24 2.05769 0.00000 -0.00001 0.00001 0.00000 2.05768 R25 2.63909 0.00001 0.00000 0.00002 0.00003 2.63912 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63633 -0.00001 0.00000 -0.00002 -0.00002 2.63631 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 0.00001 0.00001 0.00001 0.00002 2.63986 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05528 R32 2.07716 -0.00001 -0.00003 0.00001 -0.00002 2.07713 R33 2.07625 0.00000 -0.00004 0.00000 -0.00004 2.07621 R34 2.05845 0.00002 0.00004 0.00001 0.00005 2.05851 A1 2.29545 -0.00002 -0.00013 0.00000 -0.00013 2.29532 A2 2.01381 0.00000 -0.00001 -0.00003 -0.00004 2.01377 A3 1.97387 0.00002 0.00014 0.00003 0.00017 1.97404 A4 2.31216 -0.00001 -0.00008 0.00005 -0.00003 2.31212 A5 1.98403 0.00003 0.00002 -0.00003 -0.00001 1.98402 A6 1.98602 0.00000 0.00006 -0.00002 0.00004 1.98606 A7 1.87666 -0.00001 -0.00010 0.00001 -0.00009 1.87657 A8 2.03217 0.00013 0.00001 0.00004 0.00005 2.03222 A9 1.92699 -0.00015 0.00007 -0.00002 0.00005 1.92704 A10 1.86850 0.00040 0.00005 0.00001 0.00006 1.86856 A11 1.82812 -0.00043 -0.00014 -0.00002 -0.00016 1.82796 A12 1.91876 0.00003 0.00008 -0.00002 0.00006 1.91882 A13 1.96533 -0.00001 -0.00002 -0.00004 -0.00006 1.96526 A14 1.93576 0.00000 -0.00007 0.00002 -0.00004 1.93572 A15 1.93885 0.00001 0.00001 0.00004 0.00005 1.93890 A16 1.85867 0.00000 0.00001 0.00002 0.00004 1.85871 A17 1.87924 0.00000 0.00002 -0.00002 0.00000 1.87925 A18 1.88192 0.00000 0.00005 -0.00003 0.00002 1.88194 A19 1.92055 0.00000 0.00004 0.00003 0.00007 1.92061 A20 1.92622 0.00000 0.00000 0.00006 0.00007 1.92628 A21 1.89199 0.00000 -0.00005 -0.00004 -0.00009 1.89190 A22 1.91219 -0.00001 -0.00005 -0.00008 -0.00013 1.91206 A23 1.92391 0.00000 0.00004 -0.00002 0.00002 1.92392 A24 1.88868 0.00000 0.00002 0.00006 0.00007 1.88876 A25 1.94789 -0.00001 0.00003 -0.00008 -0.00005 1.94784 A26 1.92314 0.00002 0.00002 0.00009 0.00011 1.92325 A27 1.95765 0.00000 -0.00001 -0.00003 -0.00004 1.95761 A28 1.87821 0.00000 -0.00002 0.00001 -0.00001 1.87820 A29 1.88133 0.00000 -0.00002 -0.00002 -0.00004 1.88130 A30 1.87214 0.00000 0.00000 0.00002 0.00002 1.87216 A31 1.92402 0.00000 -0.00001 -0.00003 -0.00004 1.92398 A32 1.95099 0.00002 0.00005 0.00015 0.00020 1.95118 A33 1.95823 -0.00002 -0.00006 -0.00013 -0.00018 1.95805 A34 1.87456 0.00000 0.00001 0.00001 0.00002 1.87457 A35 1.87582 0.00001 -0.00001 0.00000 -0.00001 1.87581 A36 1.87650 0.00000 0.00002 0.00000 0.00002 1.87651 A37 2.10167 -0.00004 -0.00007 -0.00016 -0.00023 2.10144 A38 2.13533 0.00004 0.00007 0.00014 0.00021 2.13554 A39 2.04618 0.00000 0.00000 0.00003 0.00002 2.04620 A40 2.12259 0.00000 0.00001 -0.00002 -0.00001 2.12258 A41 2.09173 0.00000 -0.00002 0.00000 -0.00002 2.09171 A42 2.06887 0.00000 0.00001 0.00002 0.00003 2.06890 A43 2.09371 0.00000 0.00000 -0.00001 -0.00001 2.09370 A44 2.09390 0.00001 0.00002 0.00003 0.00005 2.09395 A45 2.09558 0.00000 -0.00002 -0.00002 -0.00004 2.09554 A46 2.08773 0.00000 0.00000 0.00001 0.00001 2.08774 A47 2.09744 0.00000 -0.00001 -0.00001 -0.00002 2.09741 A48 2.09802 0.00000 0.00001 0.00000 0.00001 2.09803 A49 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12121 0.00000 0.00000 -0.00001 -0.00001 2.12120 A53 2.09083 0.00000 0.00001 -0.00001 0.00000 2.09084 A54 2.07114 0.00000 -0.00001 0.00002 0.00000 2.07115 A55 1.93441 0.00001 0.00007 0.00003 0.00010 1.93451 A56 1.91682 0.00001 0.00011 -0.00001 0.00010 1.91692 A57 1.98840 -0.00001 -0.00018 0.00001 -0.00016 1.98824 A58 1.85429 0.00000 0.00010 -0.00005 0.00005 1.85434 A59 1.88396 0.00000 -0.00011 0.00004 -0.00007 1.88389 A60 1.88033 0.00000 0.00001 -0.00003 -0.00002 1.88031 D1 -0.00256 -0.00031 0.00031 -0.00004 0.00026 -0.00229 D2 3.08743 0.00032 0.00021 0.00007 0.00028 3.08771 D3 -3.13148 -0.00031 0.00026 -0.00012 0.00014 -3.13134 D4 -0.04150 0.00032 0.00016 0.00000 0.00016 -0.04134 D5 2.06805 -0.00001 -0.00173 0.00009 -0.00164 2.06642 D6 -2.17160 0.00000 -0.00149 0.00004 -0.00145 -2.17304 D7 -0.06070 0.00000 -0.00151 0.00001 -0.00151 -0.06221 D8 -1.08598 -0.00001 -0.00168 0.00016 -0.00152 -1.08750 D9 0.95756 0.00000 -0.00144 0.00011 -0.00133 0.95623 D10 3.06845 0.00000 -0.00146 0.00008 -0.00139 3.06707 D11 1.57080 0.00123 0.00000 0.00000 0.00000 1.57080 D12 -0.52418 0.00064 0.00000 -0.00005 -0.00005 -0.52423 D13 -2.72762 0.00063 -0.00019 -0.00003 -0.00022 -2.72784 D14 -1.51914 0.00060 0.00010 -0.00012 -0.00002 -1.51916 D15 2.66906 0.00002 0.00010 -0.00017 -0.00007 2.66900 D16 0.46562 0.00001 -0.00009 -0.00015 -0.00024 0.46539 D17 1.28527 0.00015 -0.00049 -0.00003 -0.00053 1.28474 D18 -2.91697 0.00015 -0.00053 -0.00001 -0.00055 -2.91752 D19 -0.82421 0.00015 -0.00051 -0.00001 -0.00052 -0.82473 D20 -0.81409 -0.00022 -0.00041 -0.00008 -0.00049 -0.81458 D21 1.26686 -0.00022 -0.00045 -0.00006 -0.00051 1.26634 D22 -2.92357 -0.00022 -0.00043 -0.00006 -0.00049 -2.92405 D23 -2.79037 0.00007 -0.00031 -0.00005 -0.00036 -2.79073 D24 -0.70942 0.00006 -0.00035 -0.00003 -0.00039 -0.70981 D25 1.38334 0.00007 -0.00033 -0.00003 -0.00036 1.38298 D26 1.18478 0.00013 0.00045 0.00006 0.00051 1.18529 D27 -0.92763 0.00013 0.00048 0.00010 0.00058 -0.92704 D28 -2.99324 0.00013 0.00049 0.00002 0.00051 -2.99272 D29 -3.08296 -0.00019 0.00029 0.00005 0.00034 -3.08262 D30 1.08782 -0.00019 0.00031 0.00010 0.00041 1.08823 D31 -0.97779 -0.00019 0.00033 0.00001 0.00034 -0.97745 D32 -1.08081 0.00006 0.00031 0.00004 0.00035 -1.08046 D33 3.08997 0.00006 0.00034 0.00009 0.00043 3.09039 D34 1.02436 0.00006 0.00035 0.00001 0.00036 1.02471 D35 -3.13590 0.00000 0.00022 -0.00005 0.00017 -3.13572 D36 -1.05027 0.00000 0.00023 -0.00003 0.00020 -1.05007 D37 1.03405 0.00000 0.00023 0.00005 0.00028 1.03433 D38 -1.01509 0.00000 0.00022 -0.00001 0.00021 -1.01488 D39 1.07053 0.00000 0.00023 0.00001 0.00024 1.07078 D40 -3.12833 0.00000 0.00024 0.00008 0.00032 -3.12801 D41 1.06145 0.00000 0.00023 0.00000 0.00023 1.06168 D42 -3.13610 0.00000 0.00024 0.00002 0.00026 -3.13584 D43 -1.05178 0.00000 0.00025 0.00009 0.00034 -1.05144 D44 -3.05762 0.00000 0.00044 0.00022 0.00065 -3.05697 D45 -0.97400 0.00000 0.00047 0.00030 0.00078 -0.97322 D46 1.13562 0.00000 0.00049 0.00032 0.00081 1.13643 D47 1.10818 0.00000 0.00041 0.00020 0.00061 1.10879 D48 -3.09138 0.00000 0.00045 0.00029 0.00073 -3.09065 D49 -0.98177 0.00000 0.00047 0.00030 0.00077 -0.98100 D50 -0.98999 0.00000 0.00038 0.00024 0.00062 -0.98937 D51 1.09363 0.00000 0.00042 0.00032 0.00075 1.09438 D52 -3.07994 0.00000 0.00044 0.00034 0.00078 -3.07916 D53 1.17254 0.00000 -0.00068 -0.00076 -0.00145 1.17109 D54 -1.96580 0.00000 -0.00078 -0.00077 -0.00155 -1.96735 D55 -3.00757 0.00000 -0.00064 -0.00077 -0.00141 -3.00898 D56 0.13728 0.00000 -0.00073 -0.00078 -0.00151 0.13576 D57 -0.91674 -0.00001 -0.00067 -0.00085 -0.00151 -0.91826 D58 2.22810 -0.00001 -0.00076 -0.00086 -0.00162 2.22648 D59 -3.13729 0.00000 -0.00007 -0.00005 -0.00012 -3.13741 D60 0.00754 0.00000 -0.00011 -0.00007 -0.00018 0.00736 D61 0.00122 0.00000 0.00002 -0.00004 -0.00002 0.00119 D62 -3.13714 0.00000 -0.00003 -0.00006 -0.00008 -3.13723 D63 3.13817 0.00000 0.00008 0.00004 0.00011 3.13828 D64 -0.00598 0.00000 0.00006 0.00008 0.00014 -0.00584 D65 -0.00027 0.00000 -0.00001 0.00003 0.00001 -0.00026 D66 3.13877 0.00000 -0.00003 0.00007 0.00004 3.13881 D67 -0.00098 0.00000 -0.00001 0.00001 0.00000 -0.00098 D68 -3.14112 0.00000 -0.00001 0.00000 -0.00002 -3.14114 D69 3.13742 0.00000 0.00004 0.00003 0.00006 3.13749 D70 -0.00272 0.00000 0.00003 0.00001 0.00004 -0.00268 D71 -0.00024 0.00000 -0.00001 0.00004 0.00003 -0.00021 D72 -3.14067 0.00000 0.00000 -0.00001 -0.00001 -3.14068 D73 3.13990 0.00000 -0.00001 0.00005 0.00005 3.13995 D74 -0.00052 0.00000 0.00001 0.00000 0.00001 -0.00051 D75 0.00117 0.00000 0.00002 -0.00006 -0.00003 0.00113 D76 -3.13988 0.00000 0.00000 -0.00005 -0.00005 -3.13993 D77 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D78 0.00054 0.00000 -0.00001 0.00000 -0.00002 0.00053 D79 -0.00091 0.00000 -0.00001 0.00002 0.00001 -0.00090 D80 -3.13998 0.00000 0.00001 -0.00002 -0.00001 -3.13999 D81 3.14014 0.00000 0.00001 0.00002 0.00003 3.14017 D82 0.00107 0.00000 0.00003 -0.00003 0.00001 0.00108 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005445 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-3.972576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059547 0.035909 -0.162569 2 6 0 0.526616 0.830309 0.812986 3 6 0 1.551322 0.609388 1.915298 4 1 0 2.538559 0.900216 1.514650 5 6 0 1.686440 -0.835113 2.450217 6 1 0 2.199475 -1.497858 1.746631 7 1 0 2.269131 -0.855623 3.378548 8 1 0 0.703538 -1.270932 2.661396 9 14 0 1.238583 1.823812 3.375893 10 6 0 -0.385173 1.388139 4.245460 11 1 0 -0.591660 2.068979 5.079609 12 1 0 -1.222888 1.461788 3.541932 13 1 0 -0.381182 0.365903 4.640685 14 6 0 1.160652 3.610732 2.743700 15 1 0 1.068855 4.307198 3.585559 16 1 0 2.064914 3.885670 2.187630 17 1 0 0.302886 3.778797 2.082453 18 6 0 2.689178 1.686986 4.588905 19 6 0 3.976509 2.117141 4.212157 20 6 0 5.062695 2.023619 5.082595 21 6 0 4.886895 1.494141 6.362881 22 6 0 3.622144 1.061777 6.762502 23 6 0 2.540373 1.158187 5.883895 24 1 0 1.563929 0.815905 6.218989 25 1 0 3.476611 0.649775 7.758151 26 1 0 5.730708 1.420443 7.044271 27 1 0 6.044930 2.364203 4.764127 28 1 0 4.138964 2.537241 3.220802 29 6 0 0.384278 -1.385734 -0.531903 30 1 0 -0.505400 -2.025328 -0.444877 31 1 0 0.696827 -1.435414 -1.584022 32 1 0 1.176213 -1.828725 0.070762 33 1 0 -0.682689 0.491004 -0.821653 34 1 0 0.122807 1.844108 0.783802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341988 0.000000 3 C 2.621412 1.521157 0.000000 4 H 3.115379 2.131931 1.104417 0.000000 5 C 3.198767 2.607556 1.546279 2.147733 0.000000 6 H 3.252195 3.015047 2.211116 2.433012 1.094289 7 H 4.268091 3.529991 2.191486 2.574817 1.096243 8 H 3.177631 2.804128 2.193400 3.065324 1.095734 9 Si 4.136114 2.839443 1.925089 2.450958 2.850848 10 C 4.632172 3.595054 3.128277 4.030335 3.529495 11 H 5.660201 4.581366 4.090922 4.886022 4.531798 12 H 4.171462 3.302526 3.326975 4.309724 3.864167 13 H 4.834706 3.961193 3.349864 4.310739 3.242785 14 C 4.736896 3.443894 3.137983 3.279648 4.486438 15 H 5.771574 4.479948 4.086116 4.249261 5.302243 16 H 4.936151 3.686629 3.327456 3.096802 4.743205 17 H 4.371332 3.217946 3.410525 3.688748 4.830904 18 C 5.676048 4.434877 3.099049 3.176907 3.455496 19 C 6.229955 5.011193 3.664752 3.290160 4.130938 20 C 7.516264 6.342677 4.935743 4.512597 5.147899 21 C 8.246892 7.089008 5.629372 5.419666 5.565724 22 C 7.855005 6.710634 5.290401 5.360990 5.093225 23 C 6.631269 5.465971 4.126641 4.376855 4.061108 24 H 6.602715 5.504643 4.308661 4.804979 4.116372 25 H 8.648177 7.547873 6.152016 6.318542 5.795151 26 H 9.274564 8.140009 6.665692 6.406026 6.522958 27 H 8.094325 6.958170 5.602474 4.999700 5.881007 28 H 5.860503 4.664788 3.480926 2.855189 4.240454 29 C 1.504303 2.596119 3.366199 3.748982 3.300280 30 H 2.155821 3.286631 4.091731 4.654485 3.821301 31 H 2.142766 3.302744 4.142055 4.295219 4.196996 32 H 2.185920 2.836077 3.080165 3.374598 2.628574 33 H 1.091979 2.061454 3.534929 4.000275 4.251646 34 H 2.041862 1.091651 2.201243 2.694611 3.521380 6 7 8 9 10 6 H 0.000000 7 H 1.755128 0.000000 8 H 1.768084 1.771403 0.000000 9 Si 3.822473 2.870785 3.220903 0.000000 10 C 4.610155 3.582085 3.281037 1.892760 0.000000 11 H 5.623300 4.430692 4.322070 2.512478 1.096350 12 H 4.867769 4.194197 3.457487 2.493486 1.096422 13 H 4.302202 3.179508 2.788087 2.519689 1.095986 14 C 5.307635 4.645437 4.903709 1.897057 3.095929 15 H 6.193434 5.304549 5.665956 2.497994 3.327247 16 H 5.403236 4.892837 5.354283 2.519137 4.058971 17 H 5.617197 5.198445 5.098574 2.523982 3.296554 18 C 4.296692 2.847150 4.050597 1.895875 3.107877 19 C 4.722804 3.528083 4.959459 2.877780 4.422310 20 C 5.632716 4.358648 5.976497 4.192444 5.548324 21 C 6.122422 4.613060 6.232744 4.726622 5.682377 22 C 5.808156 4.118034 5.547869 4.210840 4.743480 23 C 4.928259 3.225797 4.433856 2.903065 3.360977 24 H 5.075372 3.370374 4.213268 3.033961 2.832185 25 H 6.510129 4.785933 6.111952 5.058786 5.272339 26 H 7.003648 5.531774 7.192047 5.813681 6.725949 27 H 6.229632 5.152065 6.794568 5.031917 6.524412 28 H 4.713472 3.877201 5.159192 2.990860 4.778930 29 C 2.915344 4.373251 3.211272 5.128537 5.577600 30 H 3.520977 4.866705 3.417540 5.696985 5.802196 31 H 3.654463 5.237881 4.248609 5.959598 6.567041 32 H 1.991249 3.617022 2.691829 4.926338 5.496748 33 H 4.342640 5.307385 4.142182 4.804900 5.154513 34 H 4.050719 4.316012 3.683216 2.822111 3.528318 11 12 13 14 15 11 H 0.000000 12 H 1.769627 0.000000 13 H 1.771277 1.765415 0.000000 14 C 3.302131 3.307022 4.062599 0.000000 15 H 3.162139 3.653813 4.330093 1.096457 0.000000 16 H 4.326811 4.303368 4.938585 1.096583 1.767490 17 H 3.564637 3.134740 4.319762 1.096018 1.767836 18 C 3.339252 4.055999 3.342910 3.072779 3.240009 19 C 4.650050 5.283220 4.715924 3.509449 3.693701 20 C 5.654538 6.495987 5.707810 4.818225 4.838037 21 C 5.656129 6.729654 5.656104 5.609217 5.495838 22 C 4.647873 5.831502 4.583989 5.357880 5.210087 23 C 3.359471 4.442870 3.272425 4.216566 4.167012 24 H 2.741340 3.917927 2.544996 4.477871 4.401043 25 H 5.073417 6.365624 4.968073 6.267029 6.048517 26 H 6.652280 7.785922 6.651652 6.646630 6.482971 27 H 6.650641 7.424911 6.730777 5.430666 5.470427 28 H 5.104237 5.478063 5.211764 3.201617 3.562494 29 C 6.661574 5.223743 5.514511 6.024699 7.059151 30 H 6.876826 5.345037 5.621064 6.686399 7.669653 31 H 7.638386 6.193100 6.569157 6.663925 7.735668 32 H 6.588324 5.350905 5.303401 6.060737 7.072119 33 H 6.109271 4.502790 5.472083 5.083537 6.087262 34 H 4.360618 3.092627 4.161086 2.835363 3.848592 16 17 18 19 20 16 H 0.000000 17 H 1.768396 0.000000 18 C 3.315123 4.043805 0.000000 19 C 3.298576 4.559851 1.408614 0.000000 20 C 4.564510 5.893834 2.447578 1.395066 0.000000 21 C 5.578146 6.674942 2.830926 2.417136 1.396562 22 C 5.597213 6.348427 2.446597 2.782738 2.412969 23 C 4.618182 5.130780 1.406688 2.403496 2.784451 24 H 5.091788 5.242126 2.163826 3.397224 3.871864 25 H 6.595045 7.216430 3.426365 3.870031 3.400252 26 H 6.565238 7.722870 3.918006 3.403450 2.158295 27 H 4.979331 6.493344 3.427886 2.155012 1.087293 28 H 2.680931 4.189605 2.167145 1.088880 2.140878 29 C 6.165071 5.789115 6.401316 6.905096 8.064358 30 H 6.962507 6.381895 7.023216 7.676947 8.828964 31 H 6.664155 6.386409 7.198880 7.548023 8.687318 32 H 6.158347 6.021121 5.921394 6.368882 7.420496 33 H 5.303665 4.496084 6.486447 7.049233 8.379648 34 H 3.148093 2.337080 4.592359 5.165190 6.550904 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418359 1.396951 0.000000 24 H 3.394527 2.142920 1.087606 0.000000 25 H 2.156069 1.087310 2.155890 2.460685 0.000000 26 H 1.087081 2.157332 3.404922 4.290525 2.486867 27 H 2.157329 3.399958 3.871729 4.959155 4.301129 28 H 3.394130 3.871400 3.398434 4.310792 4.958707 29 C 8.723835 8.347600 7.230681 7.198148 9.079142 30 H 9.370650 8.860764 7.711346 7.534046 9.502750 31 H 9.449457 9.190098 8.117587 8.167453 9.967518 32 H 8.025046 7.688755 6.676458 6.704110 8.398258 33 H 9.145714 8.739381 7.469782 7.397533 9.536143 34 H 7.344735 6.971532 5.685602 5.716231 7.830452 26 27 28 29 30 26 H 0.000000 27 H 2.487665 0.000000 28 H 4.289499 2.458557 0.000000 29 C 9.688001 8.611210 6.600772 0.000000 30 H 10.336814 9.450319 7.471570 1.099172 0.000000 31 H 10.389578 9.128981 7.121561 1.098685 1.758123 32 H 8.940378 7.956929 6.145104 1.089315 1.769847 33 H 10.191579 8.942632 6.616409 2.178191 2.550552 34 H 8.415553 7.154372 4.748570 3.497331 4.108142 31 32 33 34 31 H 0.000000 32 H 1.767149 0.000000 33 H 2.489047 3.103718 0.000000 34 H 4.085505 3.886874 2.248822 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0852587 0.3143023 0.2962710 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0376705929 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000056 0.000045 -0.000061 Rot= 1.000000 -0.000007 0.000006 -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) = -796.931610156 A.U. after 7 cycles NFock= 7 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 -0.001206235 -0.000543614 0.001016700 2 6 0.001881147 0.001177418 -0.001510762 3 6 -0.000448045 -0.002112960 -0.000015390 4 1 -0.000226602 0.001470761 0.000505641 5 6 0.000006103 0.000009782 0.000002544 6 1 0.000007794 0.000001873 0.000001483 7 1 0.000004005 -0.000000403 -0.000001972 8 1 0.000004702 -0.000004511 -0.000002374 9 14 0.000006569 -0.000002152 -0.000003675 10 6 -0.000004581 -0.000001356 -0.000002692 11 1 -0.000000153 -0.000006700 0.000001334 12 1 -0.000003739 -0.000009056 0.000004774 13 1 0.000003764 -0.000007827 -0.000000703 14 6 0.000002602 0.000002483 0.000001131 15 1 -0.000007399 -0.000003959 0.000004107 16 1 -0.000009810 0.000005682 0.000002215 17 1 -0.000009496 -0.000006198 0.000003325 18 6 -0.000016118 -0.000006494 0.000013455 19 6 0.000001805 0.000006312 -0.000001228 20 6 -0.000003414 0.000007649 -0.000004307 21 6 -0.000001794 0.000001707 0.000002427 22 6 0.000005894 0.000002822 0.000000383 23 6 0.000003002 0.000001720 -0.000006295 24 1 0.000001791 -0.000002965 0.000001456 25 1 0.000001035 0.000000026 -0.000000764 26 1 0.000000013 0.000005992 -0.000000776 27 1 -0.000002501 0.000008190 0.000000523 28 1 -0.000004029 0.000005275 0.000001297 29 6 0.000002503 0.000004819 0.000003920 30 1 0.000003971 -0.000000718 -0.000003190 31 1 0.000003669 0.000001501 -0.000004375 32 1 0.000005479 0.000000861 -0.000006866 33 1 -0.000000159 -0.000003553 -0.000002215 34 1 -0.000001775 -0.000002408 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112960 RMS 0.000409800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225597 RMS 0.000147579 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -5.15D-08 DEPred=-3.97D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.05D-03 DXMaxT set to 6.19D-01 ITU= 0 0 1 1 1 1 -1 0 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00036 0.00087 0.00098 0.00139 0.00245 Eigenvalues --- 0.00314 0.00527 0.01436 0.01719 0.02000 Eigenvalues --- 0.02082 0.02131 0.02146 0.02165 0.02231 Eigenvalues --- 0.02310 0.02439 0.02499 0.02902 0.03077 Eigenvalues --- 0.03171 0.03629 0.04308 0.04804 0.05097 Eigenvalues --- 0.05268 0.05357 0.05412 0.05604 0.05702 Eigenvalues --- 0.06948 0.07084 0.08567 0.09742 0.12957 Eigenvalues --- 0.13076 0.13480 0.13908 0.14631 0.14975 Eigenvalues --- 0.15167 0.15937 0.15954 0.15969 0.16004 Eigenvalues --- 0.16006 0.16018 0.16041 0.16122 0.16193 Eigenvalues --- 0.16298 0.16587 0.16712 0.16992 0.17930 Eigenvalues --- 0.18343 0.19096 0.19783 0.20099 0.20161 Eigenvalues --- 0.20517 0.22000 0.22041 0.23587 0.28341 Eigenvalues --- 0.31223 0.32572 0.33781 0.33819 0.33836 Eigenvalues --- 0.33947 0.34048 0.34085 0.34092 0.34104 Eigenvalues --- 0.34156 0.34271 0.34416 0.34589 0.34657 Eigenvalues --- 0.34747 0.34967 0.35060 0.35126 0.35129 Eigenvalues --- 0.35150 0.35156 0.41350 0.41402 0.44262 Eigenvalues --- 0.45561 0.46113 0.46350 0.52210 0.66011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.24872580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37576 -0.48971 0.10283 0.03354 -0.02241 Iteration 1 RMS(Cart)= 0.00018037 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 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 2.53599 0.00000 0.00000 0.00000 0.00000 2.53599 R2 2.84272 -0.00001 0.00001 -0.00003 -0.00003 2.84269 R3 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R4 2.87457 0.00000 0.00000 -0.00001 -0.00001 2.87456 R5 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R6 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R7 2.92204 0.00000 0.00002 -0.00001 0.00001 2.92205 R8 3.63789 0.00000 -0.00001 0.00001 0.00000 3.63789 R9 2.06791 0.00000 0.00001 0.00000 0.00001 2.06791 R10 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R11 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 R12 3.57680 0.00000 0.00001 0.00001 0.00002 3.57681 R13 3.58492 0.00000 0.00000 0.00000 0.00001 3.58493 R14 3.58269 0.00000 -0.00002 0.00001 0.00000 3.58268 R15 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R16 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R17 2.07111 0.00000 0.00000 0.00000 0.00001 2.07112 R18 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07224 0.00000 0.00000 0.00000 -0.00001 2.07224 R20 2.07117 0.00000 0.00000 0.00000 0.00001 2.07118 R21 2.66190 0.00000 0.00001 0.00001 0.00002 2.66191 R22 2.65826 0.00000 -0.00001 0.00000 -0.00002 2.65824 R23 2.63629 0.00000 -0.00001 0.00000 -0.00001 2.63628 R24 2.05768 0.00000 0.00000 -0.00001 0.00000 2.05768 R25 2.63912 0.00000 0.00001 0.00000 0.00001 2.63913 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63631 0.00000 -0.00001 0.00000 -0.00001 2.63630 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63986 0.00000 0.00000 0.00001 0.00001 2.63987 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05528 0.00000 0.00000 0.00000 0.00000 2.05528 R32 2.07713 0.00000 0.00001 0.00000 0.00000 2.07714 R33 2.07621 0.00000 0.00000 0.00001 0.00001 2.07622 R34 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 A1 2.29532 0.00002 0.00003 0.00000 0.00003 2.29535 A2 2.01377 -0.00001 -0.00003 0.00002 0.00000 2.01377 A3 1.97404 -0.00001 0.00000 -0.00002 -0.00003 1.97401 A4 2.31212 0.00003 0.00005 -0.00001 0.00003 2.31216 A5 1.98402 0.00001 -0.00002 0.00000 -0.00002 1.98400 A6 1.98606 -0.00002 -0.00003 0.00001 -0.00002 1.98604 A7 1.87657 -0.00001 -0.00001 -0.00001 -0.00001 1.87656 A8 2.03222 0.00014 0.00001 0.00002 0.00004 2.03226 A9 1.92704 -0.00015 -0.00001 0.00002 0.00001 1.92704 A10 1.86856 0.00039 -0.00004 0.00001 -0.00003 1.86853 A11 1.82796 -0.00042 0.00003 -0.00001 0.00002 1.82798 A12 1.91882 0.00001 0.00002 -0.00004 -0.00002 1.91880 A13 1.96526 0.00000 -0.00003 0.00001 -0.00002 1.96524 A14 1.93572 0.00000 0.00002 -0.00001 0.00001 1.93573 A15 1.93890 0.00000 0.00002 0.00000 0.00002 1.93892 A16 1.85871 0.00000 0.00000 -0.00002 -0.00002 1.85869 A17 1.87925 0.00000 0.00000 0.00001 0.00000 1.87925 A18 1.88194 0.00000 -0.00001 0.00001 0.00000 1.88195 A19 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A20 1.92628 0.00000 0.00002 0.00004 0.00006 1.92635 A21 1.89190 0.00000 -0.00001 0.00001 0.00001 1.89190 A22 1.91206 0.00000 -0.00001 -0.00003 -0.00005 1.91201 A23 1.92392 0.00000 -0.00001 -0.00003 -0.00004 1.92389 A24 1.88876 0.00000 0.00002 0.00001 0.00002 1.88878 A25 1.94784 0.00000 -0.00002 -0.00002 -0.00004 1.94780 A26 1.92325 0.00001 0.00004 0.00005 0.00009 1.92334 A27 1.95761 0.00000 -0.00003 -0.00002 -0.00004 1.95756 A28 1.87820 0.00000 0.00000 0.00000 0.00001 1.87821 A29 1.88130 0.00000 0.00000 0.00000 -0.00001 1.88129 A30 1.87216 0.00000 0.00001 -0.00001 -0.00001 1.87216 A31 1.92398 0.00000 -0.00001 -0.00003 -0.00004 1.92394 A32 1.95118 0.00001 0.00005 0.00007 0.00012 1.95130 A33 1.95805 -0.00001 -0.00004 -0.00005 -0.00009 1.95796 A34 1.87457 0.00000 0.00000 0.00001 0.00001 1.87458 A35 1.87581 0.00000 0.00000 0.00000 0.00000 1.87581 A36 1.87651 0.00000 0.00000 0.00001 0.00000 1.87652 A37 2.10144 -0.00001 -0.00006 -0.00002 -0.00008 2.10136 A38 2.13554 0.00001 0.00005 0.00003 0.00008 2.13563 A39 2.04620 0.00000 0.00001 -0.00001 0.00000 2.04619 A40 2.12258 0.00000 -0.00001 0.00001 0.00000 2.12258 A41 2.09171 0.00000 0.00000 -0.00001 -0.00001 2.09170 A42 2.06890 0.00000 0.00001 0.00000 0.00001 2.06890 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09395 0.00000 0.00001 0.00001 0.00001 2.09396 A45 2.09554 0.00000 -0.00001 0.00000 -0.00001 2.09553 A46 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A47 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A48 2.09803 0.00000 0.00000 0.00001 0.00000 2.09804 A49 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09258 0.00000 0.00000 -0.00001 -0.00001 2.09257 A52 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A53 2.09084 0.00000 0.00000 0.00001 0.00001 2.09084 A54 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A55 1.93451 0.00000 0.00001 -0.00003 -0.00003 1.93449 A56 1.91692 0.00000 -0.00001 0.00000 -0.00001 1.91691 A57 1.98824 0.00001 0.00003 0.00000 0.00003 1.98827 A58 1.85434 0.00000 -0.00002 0.00001 -0.00001 1.85433 A59 1.88389 0.00000 0.00000 0.00001 0.00001 1.88390 A60 1.88031 0.00000 -0.00002 0.00002 0.00000 1.88032 D1 -0.00229 -0.00031 0.00011 0.00009 0.00020 -0.00209 D2 3.08771 0.00031 0.00009 0.00002 0.00010 3.08782 D3 -3.13134 -0.00031 0.00000 0.00009 0.00009 -3.13126 D4 -0.04134 0.00031 -0.00003 0.00001 -0.00002 -0.04136 D5 2.06642 0.00000 -0.00032 0.00002 -0.00029 2.06612 D6 -2.17304 0.00000 -0.00034 0.00002 -0.00033 -2.17337 D7 -0.06221 0.00000 -0.00035 0.00004 -0.00031 -0.06252 D8 -1.08750 0.00000 -0.00021 0.00003 -0.00018 -1.08767 D9 0.95623 0.00000 -0.00023 0.00002 -0.00021 0.95602 D10 3.06707 0.00000 -0.00024 0.00005 -0.00019 3.06687 D11 1.57080 0.00123 0.00000 0.00000 0.00000 1.57080 D12 -0.52423 0.00063 0.00005 -0.00002 0.00002 -0.52421 D13 -2.72784 0.00064 0.00002 0.00000 0.00002 -2.72782 D14 -1.51916 0.00060 0.00002 0.00008 0.00010 -1.51906 D15 2.66900 0.00001 0.00007 0.00005 0.00012 2.66912 D16 0.46539 0.00001 0.00005 0.00007 0.00012 0.46551 D17 1.28474 0.00016 0.00022 0.00009 0.00031 1.28506 D18 -2.91752 0.00015 0.00021 0.00007 0.00028 -2.91724 D19 -0.82473 0.00015 0.00023 0.00008 0.00031 -0.82442 D20 -0.81458 -0.00022 0.00026 0.00007 0.00033 -0.81425 D21 1.26634 -0.00022 0.00025 0.00005 0.00030 1.26664 D22 -2.92405 -0.00022 0.00026 0.00006 0.00033 -2.92373 D23 -2.79073 0.00007 0.00023 0.00010 0.00033 -2.79040 D24 -0.70981 0.00007 0.00022 0.00008 0.00030 -0.70951 D25 1.38298 0.00007 0.00024 0.00009 0.00033 1.38330 D26 1.18529 0.00013 -0.00002 0.00013 0.00010 1.18539 D27 -0.92704 0.00013 -0.00002 0.00014 0.00012 -0.92692 D28 -2.99272 0.00013 -0.00005 0.00010 0.00006 -2.99267 D29 -3.08262 -0.00018 -0.00002 0.00012 0.00010 -3.08253 D30 1.08823 -0.00018 -0.00002 0.00014 0.00012 1.08835 D31 -0.97745 -0.00019 -0.00005 0.00010 0.00005 -0.97740 D32 -1.08046 0.00006 -0.00005 0.00011 0.00007 -1.08039 D33 3.09039 0.00006 -0.00004 0.00013 0.00009 3.09048 D34 1.02471 0.00005 -0.00007 0.00009 0.00002 1.02473 D35 -3.13572 0.00000 -0.00006 -0.00005 -0.00011 -3.13584 D36 -1.05007 0.00000 -0.00004 -0.00003 -0.00007 -1.05014 D37 1.03433 0.00000 -0.00003 -0.00002 -0.00005 1.03429 D38 -1.01488 0.00000 -0.00005 -0.00002 -0.00007 -1.01495 D39 1.07078 0.00000 -0.00003 0.00000 -0.00003 1.07075 D40 -3.12801 0.00000 -0.00001 0.00001 0.00000 -3.12801 D41 1.06168 0.00000 -0.00004 -0.00005 -0.00009 1.06159 D42 -3.13584 0.00000 -0.00002 -0.00003 -0.00005 -3.13590 D43 -1.05144 0.00000 -0.00001 -0.00002 -0.00003 -1.05147 D44 -3.05697 0.00000 0.00008 0.00010 0.00018 -3.05679 D45 -0.97322 0.00000 0.00010 0.00014 0.00024 -0.97298 D46 1.13643 0.00000 0.00011 0.00016 0.00027 1.13670 D47 1.10879 0.00000 0.00008 0.00010 0.00018 1.10897 D48 -3.09065 0.00000 0.00010 0.00013 0.00024 -3.09041 D49 -0.98100 0.00000 0.00011 0.00016 0.00027 -0.98073 D50 -0.98937 0.00000 0.00009 0.00015 0.00024 -0.98913 D51 1.09438 0.00000 0.00012 0.00018 0.00030 1.09468 D52 -3.07916 0.00000 0.00012 0.00021 0.00033 -3.07883 D53 1.17109 0.00000 -0.00026 0.00033 0.00008 1.17117 D54 -1.96735 0.00000 -0.00025 0.00033 0.00008 -1.96728 D55 -3.00898 0.00000 -0.00028 0.00033 0.00005 -3.00893 D56 0.13576 0.00000 -0.00027 0.00032 0.00005 0.13582 D57 -0.91826 0.00000 -0.00029 0.00028 -0.00001 -0.91827 D58 2.22648 0.00000 -0.00028 0.00027 -0.00001 2.22647 D59 -3.13741 0.00000 0.00001 0.00000 0.00001 -3.13739 D60 0.00736 0.00000 0.00000 0.00000 0.00001 0.00736 D61 0.00119 0.00000 0.00000 0.00001 0.00001 0.00121 D62 -3.13723 0.00000 0.00000 0.00001 0.00000 -3.13722 D63 3.13828 0.00000 0.00000 -0.00001 -0.00001 3.13827 D64 -0.00584 0.00000 -0.00001 -0.00001 -0.00002 -0.00586 D65 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D66 3.13881 0.00000 0.00000 -0.00001 -0.00002 3.13879 D67 -0.00098 0.00000 -0.00002 0.00002 0.00000 -0.00098 D68 -3.14114 0.00000 -0.00001 0.00000 -0.00001 -3.14115 D69 3.13749 0.00000 -0.00001 0.00002 0.00001 3.13750 D70 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D71 -0.00021 0.00000 0.00002 -0.00004 -0.00002 -0.00023 D72 -3.14068 0.00000 0.00001 0.00000 0.00000 -3.14068 D73 3.13995 0.00000 0.00001 -0.00002 -0.00001 3.13994 D74 -0.00051 0.00000 0.00000 0.00002 0.00001 -0.00050 D75 0.00113 0.00000 -0.00001 0.00003 0.00002 0.00116 D76 -3.13993 0.00000 -0.00001 0.00002 0.00002 -3.13991 D77 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D78 0.00053 0.00000 0.00000 -0.00001 0.00000 0.00053 D79 -0.00090 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D80 -3.13999 0.00000 0.00001 -0.00001 0.00000 -3.13999 D81 3.14017 0.00000 0.00000 0.00000 -0.00001 3.14016 D82 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.709047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,33) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5212 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1044 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5463 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9251 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8928 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8971 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8959 -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) 1.096 -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) 1.096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -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) 1.0889 -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) 1.397 -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) 1.0992 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.5121 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.3805 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.1041 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.4749 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.676 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.7928 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.5198 -DE/DX = 0.0 ! ! A8 A(2,3,5) 116.4376 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 110.4111 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 107.0606 -DE/DX = 0.0004 ! ! A11 A(4,3,9) 104.7343 -DE/DX = -0.0004 ! ! A12 A(5,3,9) 109.9405 -DE/DX = 0.0 ! ! A13 A(3,5,6) 112.6014 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9085 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0909 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.4961 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.6729 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8274 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0431 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.3679 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.3978 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5527 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2328 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.2178 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6031 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1944 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1626 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.613 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7904 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2669 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2361 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7946 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.1878 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4051 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4758 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5163 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4037 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3577 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2384 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6146 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.846 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5392 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9602 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9742 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0655 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6186 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.173 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2084 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0323 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0716 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8961 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5358 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7961 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6679 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.8394 -DE/DX = 0.0 ! ! A56 A(1,29,31) 109.8315 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.9179 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.246 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9388 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7341 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.1314 -DE/DX = -0.0003 ! ! D2 D(29,1,2,34) 176.9128 -DE/DX = 0.0003 ! ! D3 D(33,1,2,3) -179.4128 -DE/DX = -0.0003 ! ! D4 D(33,1,2,34) -2.3686 -DE/DX = 0.0003 ! ! D5 D(2,1,29,30) 118.3969 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -124.5062 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -3.5642 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -62.309 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 54.7879 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 175.7299 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 90.0001 -DE/DX = 0.0012 ! ! D12 D(1,2,3,5) -30.0362 -DE/DX = 0.0006 ! ! D13 D(1,2,3,9) -156.2938 -DE/DX = 0.0006 ! ! D14 D(34,2,3,4) -87.0414 -DE/DX = 0.0006 ! ! D15 D(34,2,3,5) 152.9223 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 26.6647 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 73.6105 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) -167.1615 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -47.2536 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -46.6719 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 72.5562 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) -167.536 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -159.8972 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -40.6691 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 79.2387 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 67.912 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -53.1157 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) -171.4705 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) -176.6214 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 62.3509 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -56.0039 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -61.9057 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.0665 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 58.7118 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -179.6638 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.1644 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.263 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.1485 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.3509 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.2217 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.83 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.6706 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.2433 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.1515 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.7614 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 65.1125 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.5289 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.081 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.207 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.6867 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 62.7034 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -176.4227 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.0985 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.7211 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.4018 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.7786 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.6123 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.5681 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7602 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.4215 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0684 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.75 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8103 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3347 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0146 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8404 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.056 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9742 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7647 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1535 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0123 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9475 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9059 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0294 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.065 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9049 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9998 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0303 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0515 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9081 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9184 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970176 RMS(Int)= 0.00512905 Iteration 2 RMS(Cart)= 0.00010948 RMS(Int)= 0.00512890 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00512890 Iteration 1 RMS(Cart)= 0.00592873 RMS(Int)= 0.00311885 Iteration 2 RMS(Cart)= 0.00361651 RMS(Int)= 0.00347074 Iteration 3 RMS(Cart)= 0.00220372 RMS(Int)= 0.00396522 Iteration 4 RMS(Cart)= 0.00134197 RMS(Int)= 0.00433564 Iteration 5 RMS(Cart)= 0.00081687 RMS(Int)= 0.00458019 Iteration 6 RMS(Cart)= 0.00049712 RMS(Int)= 0.00473490 Iteration 7 RMS(Cart)= 0.00030248 RMS(Int)= 0.00483098 Iteration 8 RMS(Cart)= 0.00018404 RMS(Int)= 0.00489011 Iteration 9 RMS(Cart)= 0.00011196 RMS(Int)= 0.00492632 Iteration 10 RMS(Cart)= 0.00006812 RMS(Int)= 0.00494844 Iteration 11 RMS(Cart)= 0.00004144 RMS(Int)= 0.00496192 Iteration 12 RMS(Cart)= 0.00002521 RMS(Int)= 0.00497014 Iteration 13 RMS(Cart)= 0.00001534 RMS(Int)= 0.00497514 Iteration 14 RMS(Cart)= 0.00000933 RMS(Int)= 0.00497819 Iteration 15 RMS(Cart)= 0.00000568 RMS(Int)= 0.00498004 Iteration 16 RMS(Cart)= 0.00000345 RMS(Int)= 0.00498117 Iteration 17 RMS(Cart)= 0.00000210 RMS(Int)= 0.00498185 Iteration 18 RMS(Cart)= 0.00000128 RMS(Int)= 0.00498227 Iteration 19 RMS(Cart)= 0.00000078 RMS(Int)= 0.00498252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055857 0.047530 -0.155586 2 6 0 0.556615 0.843170 0.802153 3 6 0 1.575557 0.605863 1.906406 4 1 0 2.558805 0.935983 1.526719 5 6 0 1.710252 -0.840313 2.436899 6 1 0 2.235321 -1.497724 1.737182 7 1 0 2.281015 -0.862237 3.372588 8 1 0 0.726677 -1.281423 2.633503 9 14 0 1.247308 1.816285 3.366925 10 6 0 -0.378947 1.369942 4.226382 11 1 0 -0.594129 2.048284 5.060372 12 1 0 -1.213038 1.439842 3.518181 13 1 0 -0.371314 0.347131 4.620074 14 6 0 1.162670 3.603707 2.736997 15 1 0 1.062140 4.298305 3.579405 16 1 0 2.068378 3.884780 2.186375 17 1 0 0.307606 3.767796 2.071259 18 6 0 2.691547 1.685980 4.588215 19 6 0 3.978518 2.124201 4.219572 20 6 0 5.060186 2.035655 5.096133 21 6 0 4.880078 1.503179 6.374581 22 6 0 3.615574 1.062869 6.766227 23 6 0 2.538346 1.154338 5.881519 24 1 0 1.561991 0.805877 6.210455 25 1 0 3.466683 0.648502 7.760398 26 1 0 5.720359 1.433340 7.060729 27 1 0 6.042253 2.382429 4.783875 28 1 0 4.144242 2.546764 3.229807 29 6 0 0.341995 -1.385773 -0.511690 30 1 0 -0.560541 -2.003589 -0.402070 31 1 0 0.636038 -1.455873 -1.568008 32 1 0 1.133419 -1.839269 0.083806 33 1 0 -0.686399 0.511281 -0.808597 34 1 0 0.159524 1.859815 0.780674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342038 0.000000 3 C 2.621648 1.521161 0.000000 4 H 3.143922 2.131284 1.104499 0.000000 5 C 3.200979 2.614839 1.546283 2.168801 0.000000 6 H 3.274209 3.028550 2.211109 2.464115 1.094299 7 H 4.269311 3.533992 2.191501 2.591909 1.096250 8 H 3.161509 2.810100 2.193426 3.081973 1.095743 9 Si 4.117783 2.828792 1.925093 2.425142 2.852504 10 C 4.597768 3.588607 3.128288 4.013338 3.528771 11 H 5.624209 4.572629 4.090919 4.864659 4.531752 12 H 4.128583 3.296134 3.327101 4.294950 3.861852 13 H 4.804078 3.960255 3.349812 4.301301 3.241788 14 C 4.715768 3.425126 3.138060 3.245107 4.487674 15 H 5.747334 4.461685 4.086153 4.214111 5.303844 16 H 4.925395 3.667818 3.327545 3.061221 4.745263 17 H 4.343109 3.197823 3.410674 3.658358 4.830711 18 C 5.668776 4.427474 3.099061 3.154817 3.460239 19 C 6.232322 5.002920 3.664738 3.267859 4.136580 20 C 7.521735 6.335805 4.935716 4.495208 5.154102 21 C 8.248340 7.083777 5.629354 5.404793 5.571813 22 C 7.849458 6.706390 5.290405 5.346523 5.098572 23 C 6.620756 5.461138 4.126658 4.360318 4.065683 24 H 6.585591 5.501081 4.308714 4.790401 4.119665 25 H 8.640469 7.544770 6.152023 6.306000 5.800109 26 H 9.278053 8.135252 6.665669 6.392813 6.529186 27 H 8.104749 6.950946 5.602444 4.983541 5.887325 28 H 5.867022 4.654761 3.480894 2.829970 4.245621 29 C 1.504341 2.596234 3.366820 3.802618 3.296032 30 H 2.155874 3.286675 4.086713 4.700174 3.816996 31 H 2.142841 3.302964 4.147892 4.358365 4.191912 32 H 2.185969 2.836231 3.081563 3.437404 2.620629 33 H 1.091986 2.061493 3.535058 4.020625 4.254878 34 H 2.042475 1.091655 2.201095 2.677050 3.526830 6 7 8 9 10 6 H 0.000000 7 H 1.755130 0.000000 8 H 1.768102 1.771420 0.000000 9 Si 3.822942 2.871073 3.225641 0.000000 10 C 4.610208 3.575888 3.284722 1.892774 0.000000 11 H 5.623482 4.425629 4.326797 2.512465 1.096354 12 H 4.867488 4.186785 3.456940 2.493570 1.096423 13 H 4.302220 3.170747 2.793606 2.519669 1.095990 14 C 5.307994 4.647507 4.905639 1.897063 3.095893 15 H 6.193875 5.306563 5.669271 2.497971 3.327254 16 H 5.403794 4.897600 5.356281 2.519231 4.058994 17 H 5.617240 5.198557 5.097681 2.523922 3.296302 18 C 4.297964 2.853015 4.060430 1.895878 3.107850 19 C 4.724334 3.538037 4.968739 2.877730 4.422268 20 C 5.634462 4.369459 5.987224 4.192412 5.548315 21 C 6.124184 4.621936 6.245032 4.726632 5.682416 22 C 5.809735 4.123575 5.560651 4.210887 4.743554 23 C 4.929582 3.229168 4.445749 2.903125 3.361035 24 H 5.076427 3.369434 4.224826 3.034075 2.832305 25 H 6.511656 4.789678 6.125136 5.058848 5.272439 26 H 7.005482 5.540862 7.204660 5.813693 6.726000 27 H 6.231424 5.163961 6.804650 5.031874 6.524395 28 H 4.714847 3.887581 5.166270 2.990756 4.778839 29 C 2.941878 4.372814 3.170348 5.110423 5.528385 30 H 3.556564 4.860573 3.375375 5.662604 5.730293 31 H 3.672022 5.240977 4.206108 5.952666 6.526130 32 H 2.016060 3.617686 2.641512 4.914765 5.454101 33 H 4.365036 5.307956 4.130209 4.783016 5.116916 34 H 4.061639 4.316052 3.690802 2.806041 3.521765 11 12 13 14 15 11 H 0.000000 12 H 1.769634 0.000000 13 H 1.771279 1.765414 0.000000 14 C 3.302083 3.307045 4.062557 0.000000 15 H 3.162133 3.653901 4.330076 1.096459 0.000000 16 H 4.326837 4.303385 4.938618 1.096583 1.767498 17 H 3.564357 3.134535 4.319529 1.096023 1.767841 18 C 3.339141 4.056025 3.342850 3.072807 3.239893 19 C 4.649926 5.283234 4.715869 3.509411 3.693482 20 C 5.654442 6.496019 5.707796 4.818188 4.837812 21 C 5.656079 6.729718 5.656135 5.609220 5.495670 22 C 4.647857 5.831587 4.584052 5.357918 5.209981 23 C 3.359437 4.442945 3.272453 4.216622 4.166946 24 H 2.741371 3.918040 2.545079 4.477970 4.401060 25 H 5.073433 6.365722 4.968167 6.267078 6.048437 26 H 6.652243 7.785993 6.651701 6.646629 6.482797 27 H 6.650539 7.424938 6.730758 5.430613 5.470179 28 H 5.104077 5.478036 5.211666 3.201524 3.562228 29 C 6.611880 5.161598 5.463219 6.010190 7.040199 30 H 6.801256 5.258454 5.548299 6.653192 7.628834 31 H 7.597885 6.137880 6.523645 6.664065 7.732269 32 H 6.547038 5.296543 5.255691 6.055268 7.063576 33 H 6.067594 4.456521 5.440284 5.055037 6.054213 34 H 4.349636 3.090995 4.160649 2.806183 3.820189 16 17 18 19 20 16 H 0.000000 17 H 1.768404 0.000000 18 C 3.315403 4.043785 0.000000 19 C 3.298813 4.559852 1.408627 0.000000 20 C 4.564742 5.893826 2.447591 1.395064 0.000000 21 C 5.578418 6.674921 2.830935 2.417135 1.396567 22 C 5.597503 6.348386 2.446596 2.782734 2.412971 23 C 4.618470 5.130734 1.406680 2.403497 2.784462 24 H 5.092081 5.242078 2.163826 3.397234 3.871878 25 H 6.595338 7.216374 3.426360 3.870027 3.400258 26 H 6.565505 7.722849 3.918017 3.403450 2.158299 27 H 4.979533 6.493358 3.427908 2.155022 1.087296 28 H 2.681091 4.189621 2.167151 1.088879 2.140878 29 C 6.167551 5.764727 6.400397 6.923081 8.087964 30 H 6.948680 6.338764 7.006564 7.681229 8.839587 31 H 6.683530 6.374861 7.210786 7.581898 8.727807 32 H 6.169254 6.005924 5.928309 6.395955 7.453721 33 H 5.285750 4.459429 6.474258 7.045953 8.379307 34 H 3.117724 2.308231 4.575885 5.145934 6.532273 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418369 1.396959 0.000000 24 H 3.394536 2.142926 1.087609 0.000000 25 H 2.156072 1.087311 2.155891 2.460680 0.000000 26 H 1.087083 2.157337 3.404936 4.290537 2.486878 27 H 2.157330 3.399960 3.871743 4.959173 4.301133 28 H 3.394132 3.871395 3.398430 4.310797 4.958703 29 C 8.738477 8.347469 7.221443 7.174883 9.073554 30 H 9.371274 8.844636 7.684992 7.491577 9.480401 31 H 9.479061 9.202237 8.119571 8.153366 9.972969 32 H 8.048806 7.696639 6.674502 6.687024 8.400190 33 H 9.141531 8.728641 7.454539 7.376254 9.523371 34 H 7.328207 6.957460 5.672311 5.706156 7.818001 26 27 28 29 30 26 H 0.000000 27 H 2.487660 0.000000 28 H 4.289502 2.458573 0.000000 29 C 9.706479 8.644957 6.627271 0.000000 30 H 10.341932 9.472490 7.485401 1.099220 0.000000 31 H 10.423674 9.181837 7.165725 1.098719 1.758183 32 H 8.968135 8.000627 6.180588 1.089323 1.769909 33 H 10.189359 8.947162 6.617174 2.178202 2.550622 34 H 8.399040 7.134791 4.727380 3.498191 4.104055 31 32 33 34 31 H 0.000000 32 H 1.767165 0.000000 33 H 2.489024 3.103741 0.000000 34 H 4.091107 3.888100 2.249425 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0933214 0.3139412 0.2966169 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4116803722 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.009090 -0.001367 -0.004338 Rot= 1.000000 0.000055 0.000380 -0.000039 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) = -796.931707797 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 -0.000995090 -0.000362640 0.000784121 2 6 0.000351048 -0.000757275 0.000022585 3 6 -0.001823364 0.001348278 0.000810310 4 1 0.000517048 -0.001591409 -0.000224943 5 6 0.001261915 0.000978582 -0.001316822 6 1 0.000091172 -0.000196113 -0.000225030 7 1 0.000011986 0.000070164 -0.000038489 8 1 0.000022381 0.000390613 -0.000101229 9 14 -0.000984456 -0.000446566 0.001007539 10 6 -0.000021531 0.000241866 0.000225699 11 1 -0.000085697 -0.000042029 0.000046135 12 1 0.000030984 -0.000009258 -0.000013185 13 1 0.000028487 -0.000014820 -0.000002328 14 6 0.000065479 -0.000037322 -0.000095247 15 1 0.000032538 -0.000058418 0.000022448 16 1 -0.000003169 0.000075468 -0.000017401 17 1 0.000041032 0.000071366 0.000104671 18 6 0.000026783 0.000028279 -0.000047215 19 6 -0.000000157 -0.000022162 0.000032018 20 6 0.000011717 0.000007163 -0.000009576 21 6 0.000000507 0.000005660 -0.000006067 22 6 -0.000001363 0.000003083 -0.000007200 23 6 -0.000001544 -0.000023454 0.000006689 24 1 0.000000057 0.000005860 0.000001660 25 1 0.000000497 0.000001325 -0.000002279 26 1 -0.000001755 0.000007759 -0.000003581 27 1 -0.000005046 0.000006932 0.000001604 28 1 0.000006851 0.000017521 -0.000003370 29 6 0.000237966 0.000102642 -0.000144935 30 1 -0.000005208 0.000065464 -0.000001140 31 1 0.000015040 -0.000076473 0.000016594 32 1 0.000070940 0.000032392 0.000091834 33 1 0.000007398 0.000004067 -0.000004003 34 1 0.001096553 0.000173454 -0.000909866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823364 RMS 0.000444641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616476 RMS 0.000301389 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 --- 0.00036 0.00087 0.00098 0.00139 0.00245 Eigenvalues --- 0.00314 0.00525 0.01436 0.01718 0.01999 Eigenvalues --- 0.02082 0.02131 0.02146 0.02165 0.02231 Eigenvalues --- 0.02310 0.02440 0.02499 0.02902 0.03069 Eigenvalues --- 0.03170 0.03581 0.04309 0.04803 0.05113 Eigenvalues --- 0.05273 0.05361 0.05430 0.05606 0.05707 Eigenvalues --- 0.06949 0.07084 0.08565 0.09746 0.12962 Eigenvalues --- 0.13070 0.13480 0.13907 0.14618 0.14971 Eigenvalues --- 0.15163 0.15937 0.15954 0.15968 0.16004 Eigenvalues --- 0.16005 0.16018 0.16040 0.16113 0.16189 Eigenvalues --- 0.16295 0.16588 0.16712 0.16992 0.17936 Eigenvalues --- 0.18357 0.19090 0.19784 0.20099 0.20158 Eigenvalues --- 0.20517 0.22000 0.22041 0.23588 0.28338 Eigenvalues --- 0.31228 0.32572 0.33781 0.33819 0.33836 Eigenvalues --- 0.33947 0.34048 0.34085 0.34092 0.34104 Eigenvalues --- 0.34156 0.34271 0.34416 0.34589 0.34657 Eigenvalues --- 0.34747 0.34968 0.35060 0.35126 0.35129 Eigenvalues --- 0.35150 0.35156 0.41350 0.41402 0.44262 Eigenvalues --- 0.45561 0.46112 0.46350 0.52235 0.66026 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.85574631D-04 EMin= 3.56221937D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07477116 RMS(Int)= 0.00349054 Iteration 2 RMS(Cart)= 0.00439699 RMS(Int)= 0.00019385 Iteration 3 RMS(Cart)= 0.00002521 RMS(Int)= 0.00019292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019292 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00001737 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00001880 Iteration 4 RMS(Cart)= 0.00000645 RMS(Int)= 0.00002056 Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00002173 Iteration 6 RMS(Cart)= 0.00000240 RMS(Int)= 0.00002247 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00002293 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00014 0.00000 0.00039 0.00039 2.53648 R2 2.84279 -0.00005 0.00000 0.00148 0.00148 2.84428 R3 2.06355 0.00000 0.00000 0.00009 0.00009 2.06364 R4 2.87458 -0.00054 0.00000 -0.00644 -0.00644 2.86814 R5 2.06293 -0.00022 0.00000 -0.00006 -0.00006 2.06287 R6 2.08720 0.00006 0.00000 0.00060 0.00060 2.08780 R7 2.92205 -0.00162 0.00000 -0.00160 -0.00160 2.92046 R8 3.63790 0.00096 0.00000 -0.00157 -0.00157 3.63633 R9 2.06793 0.00030 0.00000 0.00162 0.00162 2.06954 R10 2.07161 -0.00003 0.00000 -0.00014 -0.00014 2.07147 R11 2.07065 -0.00019 0.00000 -0.00012 -0.00012 2.07054 R12 3.57682 0.00011 0.00000 -0.00144 -0.00144 3.57539 R13 3.58493 0.00004 0.00000 0.00062 0.00062 3.58555 R14 3.58269 0.00001 0.00000 -0.00032 -0.00032 3.58237 R15 2.07181 0.00003 0.00000 -0.00019 -0.00019 2.07162 R16 2.07194 -0.00001 0.00000 0.00014 0.00014 2.07208 R17 2.07112 0.00001 0.00000 -0.00012 -0.00012 2.07100 R18 2.07201 -0.00002 0.00000 -0.00001 -0.00001 2.07200 R19 2.07224 0.00003 0.00000 0.00029 0.00029 2.07253 R20 2.07118 -0.00009 0.00000 -0.00005 -0.00005 2.07113 R21 2.66192 0.00001 0.00000 -0.00078 -0.00078 2.66113 R22 2.65824 0.00001 0.00000 0.00084 0.00084 2.65908 R23 2.63629 -0.00001 0.00000 0.00054 0.00054 2.63683 R24 2.05768 0.00001 0.00000 0.00016 0.00016 2.05784 R25 2.63913 -0.00001 0.00000 -0.00040 -0.00040 2.63873 R26 2.05469 0.00000 0.00000 -0.00002 -0.00002 2.05467 R27 2.63631 0.00000 0.00000 0.00034 0.00034 2.63665 R28 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05426 R29 2.63987 -0.00001 0.00000 -0.00037 -0.00037 2.63950 R30 2.05472 0.00000 0.00000 0.00003 0.00003 2.05475 R31 2.05528 0.00000 0.00000 -0.00003 -0.00003 2.05526 R32 2.07723 -0.00003 0.00000 -0.00144 -0.00144 2.07579 R33 2.07628 -0.00001 0.00000 0.00098 0.00098 2.07725 R34 2.05852 0.00009 0.00000 0.00073 0.00073 2.05925 A1 2.29538 -0.00046 0.00000 0.01276 0.01273 2.30810 A2 2.01375 0.00023 0.00000 -0.00642 -0.00646 2.00729 A3 1.97400 0.00023 0.00000 -0.00618 -0.00622 1.96778 A4 2.31245 -0.00054 0.00000 0.01614 0.01487 2.32732 A5 1.98488 0.00022 0.00000 -0.00190 -0.00320 1.98168 A6 1.98583 0.00032 0.00000 -0.01479 -0.01604 1.96979 A7 1.87563 0.00020 0.00000 -0.01533 -0.01628 1.85935 A8 2.04126 -0.00048 0.00000 -0.00005 -0.00041 2.04085 A9 1.91605 0.00070 0.00000 0.01640 0.01634 1.93239 A10 1.89645 -0.00097 0.00000 -0.04334 -0.04369 1.85276 A11 1.79740 0.00077 0.00000 0.04320 0.04347 1.84087 A12 1.92051 -0.00007 0.00000 0.00328 0.00336 1.92386 A13 1.96524 0.00012 0.00000 -0.00933 -0.00934 1.95590 A14 1.93573 -0.00001 0.00000 -0.00126 -0.00128 1.93445 A15 1.93893 -0.00051 0.00000 0.00709 0.00710 1.94603 A16 1.85869 0.00004 0.00000 0.00067 0.00064 1.85933 A17 1.87925 0.00019 0.00000 0.00476 0.00478 1.88403 A18 1.88195 0.00022 0.00000 -0.00181 -0.00181 1.88014 A19 1.92061 0.00026 0.00000 -0.00394 -0.00394 1.91667 A20 1.92635 0.00000 0.00000 0.00164 0.00164 1.92799 A21 1.89190 -0.00015 0.00000 -0.00073 -0.00073 1.89117 A22 1.91201 -0.00007 0.00000 0.00317 0.00317 1.91518 A23 1.92389 -0.00003 0.00000 0.00110 0.00110 1.92498 A24 1.88878 0.00000 0.00000 -0.00122 -0.00122 1.88755 A25 1.94780 0.00016 0.00000 0.00286 0.00286 1.95067 A26 1.92335 -0.00006 0.00000 -0.00342 -0.00342 1.91993 A27 1.95756 -0.00006 0.00000 -0.00122 -0.00122 1.95634 A28 1.87821 -0.00003 0.00000 0.00057 0.00057 1.87878 A29 1.88129 -0.00004 0.00000 0.00123 0.00123 1.88252 A30 1.87215 0.00003 0.00000 0.00003 0.00002 1.87217 A31 1.92394 -0.00013 0.00000 -0.00011 -0.00011 1.92383 A32 1.95130 0.00010 0.00000 -0.00294 -0.00294 1.94836 A33 1.95796 0.00011 0.00000 0.00290 0.00290 1.96086 A34 1.87458 -0.00001 0.00000 -0.00071 -0.00071 1.87387 A35 1.87581 -0.00001 0.00000 -0.00002 -0.00002 1.87579 A36 1.87652 -0.00006 0.00000 0.00085 0.00085 1.87737 A37 2.10136 0.00004 0.00000 0.00397 0.00397 2.10533 A38 2.13563 -0.00003 0.00000 -0.00374 -0.00374 2.13189 A39 2.04619 -0.00001 0.00000 -0.00023 -0.00023 2.04596 A40 2.12258 0.00001 0.00000 0.00016 0.00016 2.12274 A41 2.09170 0.00000 0.00000 0.00041 0.00041 2.09211 A42 2.06890 -0.00002 0.00000 -0.00057 -0.00057 2.06833 A43 2.09370 -0.00001 0.00000 0.00014 0.00014 2.09383 A44 2.09396 0.00000 0.00000 -0.00086 -0.00086 2.09310 A45 2.09553 0.00000 0.00000 0.00072 0.00072 2.09625 A46 2.08774 0.00000 0.00000 -0.00022 -0.00022 2.08751 A47 2.09741 0.00000 0.00000 0.00047 0.00047 2.09788 A48 2.09804 0.00000 0.00000 -0.00024 -0.00025 2.09779 A49 2.09496 0.00001 0.00000 0.00011 0.00011 2.09508 A50 2.09565 0.00000 0.00000 -0.00011 -0.00011 2.09554 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12120 0.00000 0.00000 0.00005 0.00005 2.12125 A53 2.09084 0.00000 0.00000 0.00011 0.00011 2.09095 A54 2.07114 0.00000 0.00000 -0.00016 -0.00016 2.07098 A55 1.93449 -0.00009 0.00000 -0.00873 -0.00872 1.92577 A56 1.91694 0.00016 0.00000 0.00355 0.00353 1.92047 A57 1.98825 -0.00013 0.00000 0.00672 0.00671 1.99496 A58 1.85433 -0.00001 0.00000 -0.00036 -0.00035 1.85398 A59 1.88391 0.00008 0.00000 -0.00227 -0.00226 1.88165 A60 1.88029 0.00000 0.00000 0.00081 0.00077 1.88106 D1 -0.02435 -0.00004 0.00000 0.09121 0.09142 0.06708 D2 3.11007 -0.00023 0.00000 -0.01138 -0.01160 3.09848 D3 3.12967 0.00005 0.00000 0.07427 0.07448 -3.07903 D4 -0.01910 -0.00014 0.00000 -0.02832 -0.02854 -0.04763 D5 2.06613 0.00003 0.00000 0.05740 0.05739 2.12352 D6 -2.17334 0.00006 0.00000 0.05390 0.05388 -2.11946 D7 -0.06252 0.00008 0.00000 0.06215 0.06216 -0.00036 D8 -1.08767 -0.00007 0.00000 0.07404 0.07403 -1.01363 D9 0.95605 -0.00003 0.00000 0.07053 0.07052 1.02657 D10 3.06687 -0.00001 0.00000 0.07878 0.07880 -3.13751 D11 1.65806 -0.00035 0.00000 0.00000 0.00001 1.65807 D12 -0.47876 0.00111 0.00000 0.06956 0.06953 -0.40923 D13 -2.68235 0.00097 0.00000 0.05037 0.05029 -2.63206 D14 -1.47636 -0.00016 0.00000 0.10259 0.10246 -1.37389 D15 2.67001 0.00130 0.00000 0.17215 0.17198 2.84199 D16 0.46642 0.00117 0.00000 0.15297 0.15274 0.61916 D17 1.29607 -0.00054 0.00000 -0.02938 -0.02927 1.26680 D18 -2.90623 -0.00043 0.00000 -0.03566 -0.03553 -2.94176 D19 -0.81342 -0.00050 0.00000 -0.03407 -0.03394 -0.84736 D20 -0.82994 0.00033 0.00000 0.02605 0.02589 -0.80405 D21 1.25095 0.00044 0.00000 0.01977 0.01963 1.27058 D22 -2.93942 0.00037 0.00000 0.02136 0.02122 -2.91820 D23 -2.78574 -0.00003 0.00000 -0.00367 -0.00367 -2.78940 D24 -0.70485 0.00009 0.00000 -0.00995 -0.00992 -0.71477 D25 1.38797 0.00002 0.00000 -0.00836 -0.00834 1.37963 D26 1.19419 -0.00037 0.00000 -0.00199 -0.00213 1.19206 D27 -0.91812 -0.00044 0.00000 -0.00444 -0.00458 -0.92270 D28 -2.98386 -0.00035 0.00000 -0.00347 -0.00361 -2.98747 D29 -3.09547 0.00053 0.00000 0.00883 0.00901 -3.08646 D30 1.07540 0.00045 0.00000 0.00638 0.00656 1.08197 D31 -0.99034 0.00055 0.00000 0.00735 0.00754 -0.98280 D32 -1.07623 -0.00023 0.00000 -0.01725 -0.01730 -1.09353 D33 3.09464 -0.00030 0.00000 -0.01970 -0.01975 3.07489 D34 1.02890 -0.00021 0.00000 -0.01873 -0.01877 1.01012 D35 -3.13584 -0.00006 0.00000 -0.00124 -0.00124 -3.13708 D36 -1.05014 -0.00003 0.00000 -0.00095 -0.00095 -1.05108 D37 1.03429 -0.00007 0.00000 -0.00402 -0.00401 1.03027 D38 -1.01495 0.00006 0.00000 0.00032 0.00032 -1.01463 D39 1.07075 0.00009 0.00000 0.00062 0.00061 1.07136 D40 -3.12801 0.00004 0.00000 -0.00245 -0.00245 -3.13046 D41 1.06159 -0.00001 0.00000 0.00145 0.00145 1.06304 D42 -3.13590 0.00002 0.00000 0.00175 0.00174 -3.13415 D43 -1.05147 -0.00002 0.00000 -0.00132 -0.00132 -1.05279 D44 -3.05679 0.00018 0.00000 0.00763 0.00764 -3.04915 D45 -0.97298 0.00014 0.00000 0.00476 0.00477 -0.96821 D46 1.13670 0.00021 0.00000 0.00582 0.00582 1.14252 D47 1.10897 -0.00010 0.00000 0.00942 0.00942 1.11838 D48 -3.09041 -0.00014 0.00000 0.00655 0.00655 -3.08386 D49 -0.98073 -0.00006 0.00000 0.00761 0.00760 -0.97313 D50 -0.98913 -0.00001 0.00000 0.00696 0.00696 -0.98217 D51 1.09468 -0.00005 0.00000 0.00409 0.00409 1.09877 D52 -3.07883 0.00002 0.00000 0.00515 0.00515 -3.07368 D53 1.17116 -0.00010 0.00000 -0.00907 -0.00907 1.16209 D54 -1.96728 -0.00009 0.00000 -0.00805 -0.00805 -1.97532 D55 -3.00893 0.00010 0.00000 -0.01368 -0.01369 -3.02261 D56 0.13582 0.00010 0.00000 -0.01266 -0.01266 0.12316 D57 -0.91827 -0.00001 0.00000 -0.00993 -0.00993 -0.92820 D58 2.22647 -0.00001 0.00000 -0.00890 -0.00890 2.21757 D59 -3.13739 0.00000 0.00000 0.00029 0.00030 -3.13710 D60 0.00736 0.00001 0.00000 -0.00004 -0.00004 0.00732 D61 0.00121 0.00000 0.00000 -0.00069 -0.00069 0.00052 D62 -3.13722 0.00000 0.00000 -0.00102 -0.00102 -3.13825 D63 3.13827 0.00000 0.00000 -0.00019 -0.00019 3.13808 D64 -0.00586 -0.00001 0.00000 0.00061 0.00061 -0.00525 D65 -0.00026 0.00000 0.00000 0.00079 0.00079 0.00053 D66 3.13879 0.00000 0.00000 0.00159 0.00159 3.14038 D67 -0.00098 0.00000 0.00000 0.00027 0.00027 -0.00070 D68 -3.14115 0.00000 0.00000 -0.00046 -0.00046 3.14157 D69 3.13750 0.00000 0.00000 0.00060 0.00060 3.13810 D70 -0.00268 0.00000 0.00000 -0.00013 -0.00013 -0.00281 D71 -0.00023 0.00000 0.00000 0.00006 0.00006 -0.00017 D72 -3.14068 0.00000 0.00000 -0.00072 -0.00072 -3.14139 D73 3.13994 0.00000 0.00000 0.00080 0.00080 3.14074 D74 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D75 0.00116 0.00000 0.00000 0.00004 0.00004 0.00120 D76 -3.13991 0.00000 0.00000 -0.00015 -0.00015 -3.14007 D77 -3.14159 0.00000 0.00000 0.00082 0.00082 -3.14076 D78 0.00053 0.00000 0.00000 0.00063 0.00063 0.00116 D79 -0.00091 0.00000 0.00000 -0.00049 -0.00049 -0.00140 D80 -3.13999 0.00000 0.00000 -0.00128 -0.00128 -3.14127 D81 3.14016 0.00000 0.00000 -0.00029 -0.00029 3.13987 D82 0.00108 0.00000 0.00000 -0.00108 -0.00108 0.00000 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.436380 0.001800 NO RMS Displacement 0.075117 0.001200 NO Predicted change in Energy=-3.836944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073108 0.050169 -0.166781 2 6 0 0.591259 0.852607 0.776214 3 6 0 1.599096 0.635457 1.890074 4 1 0 2.581398 0.944647 1.489941 5 6 0 1.778623 -0.812653 2.399121 6 1 0 2.313824 -1.438993 1.677582 7 1 0 2.366410 -0.830699 3.324206 8 1 0 0.813483 -1.287477 2.607841 9 14 0 1.249436 1.820703 3.365103 10 6 0 -0.372786 1.333984 4.208439 11 1 0 -0.605693 1.993179 5.052825 12 1 0 -1.202098 1.402810 3.494425 13 1 0 -0.350073 0.304068 4.582356 14 6 0 1.144381 3.616772 2.762453 15 1 0 1.039255 4.297385 3.615640 16 1 0 2.048038 3.913531 2.216409 17 1 0 0.287527 3.784636 2.100014 18 6 0 2.691244 1.691957 4.589168 19 6 0 3.977557 2.140353 4.232236 20 6 0 5.054661 2.050714 5.114741 21 6 0 4.870245 1.506479 6.387380 22 6 0 3.605851 1.055344 6.767537 23 6 0 2.533592 1.147837 5.877222 24 1 0 1.557725 0.789661 6.196997 25 1 0 3.453499 0.631558 7.757222 26 1 0 5.706706 1.435000 7.077991 27 1 0 6.036308 2.405499 4.810304 28 1 0 4.147458 2.571858 3.246955 29 6 0 0.237150 -1.419603 -0.446535 30 1 0 -0.737555 -1.925194 -0.415862 31 1 0 0.628337 -1.568116 -1.463016 32 1 0 0.902496 -1.936192 0.244779 33 1 0 -0.601232 0.541400 -0.871405 34 1 0 0.295354 1.897965 0.669887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342247 0.000000 3 C 2.627138 1.517753 0.000000 4 H 3.136293 2.116254 1.104817 0.000000 5 C 3.199546 2.610891 1.545438 2.135218 0.000000 6 H 3.261915 3.005183 2.204390 2.405939 1.095154 7 H 4.268742 3.532272 2.189776 2.561757 1.096176 8 H 3.167962 2.825633 2.197738 3.059019 1.095681 9 Si 4.122225 2.841259 1.924262 2.461266 2.854422 10 C 4.581435 3.597398 3.122671 4.033486 3.536982 11 H 5.610734 4.585084 4.087481 4.893986 4.538700 12 H 4.106120 3.302655 3.318051 4.306125 3.872036 13 H 4.774710 3.959005 3.340279 4.308932 3.247296 14 C 4.738005 3.448434 3.139435 3.290069 4.489329 15 H 5.768794 4.486595 4.086652 4.258833 5.304627 16 H 4.950304 3.683154 3.324728 3.102661 4.737381 17 H 4.373851 3.231330 3.417838 3.701293 4.842303 18 C 5.671786 4.433178 3.097433 3.189945 3.449964 19 C 6.242190 5.006934 3.661627 3.301387 4.112890 20 C 7.530772 6.338788 4.933798 4.525438 5.128927 21 C 8.251690 7.086780 5.628930 5.435014 5.553621 22 C 7.847000 6.710053 5.290843 5.377246 5.090307 23 C 6.617313 5.466269 4.127126 4.392243 4.063334 24 H 6.576367 5.506624 4.309882 4.819575 4.127962 25 H 8.634517 7.548229 6.153231 6.335408 5.796568 26 H 9.281266 8.137529 6.665299 6.421394 6.509501 27 H 8.116570 6.952260 5.599075 5.009521 5.856465 28 H 5.883268 4.659071 3.476338 2.861374 4.217240 29 C 1.505126 2.604505 3.396750 3.851638 3.292763 30 H 2.149715 3.301964 4.163437 4.783672 3.936118 31 H 2.146475 3.297791 4.128113 4.341472 4.099998 32 H 2.191552 2.855993 3.131394 3.559266 2.582853 33 H 1.092033 2.057554 3.532145 3.983427 4.265384 34 H 2.040528 1.091622 2.186899 2.609080 3.540874 6 7 8 9 10 6 H 0.000000 7 H 1.756177 0.000000 8 H 1.771825 1.770143 0.000000 9 Si 3.821815 2.877367 3.228666 0.000000 10 C 4.616548 3.601516 3.292599 1.892013 0.000000 11 H 5.629889 4.449248 4.330671 2.513892 1.096253 12 H 4.872215 4.213287 3.476528 2.490257 1.096500 13 H 4.309562 3.201550 2.790267 2.517999 1.095928 14 C 5.301443 4.646388 4.917830 1.897389 3.098998 15 H 6.187620 5.305047 5.679553 2.498179 3.335718 16 H 5.386140 4.882243 5.359835 2.517378 4.059881 17 H 5.618775 5.207852 5.124535 2.526411 3.299570 18 C 4.292159 2.840676 4.040875 1.895711 3.108275 19 C 4.701700 3.499637 4.939639 2.880406 4.424509 20 C 5.612870 4.328424 5.951106 4.194506 5.549078 21 C 6.115005 4.595065 6.208737 4.726854 5.680397 22 C 5.813664 4.117025 5.530750 4.208922 4.738794 23 C 4.937304 3.234262 4.424746 2.900439 3.356564 24 H 5.095459 3.395949 4.213127 3.029474 2.824451 25 H 6.522888 4.792869 6.096597 5.055954 5.265712 26 H 6.995420 5.511975 7.165036 5.813911 6.723448 27 H 6.200883 5.113669 6.765117 5.034356 6.525862 28 H 4.681033 3.841288 5.139876 2.996118 4.784285 29 C 2.970660 4.370245 3.111082 5.104204 5.442706 30 H 3.732266 4.982030 3.457627 5.681160 5.669167 31 H 3.566636 5.146084 4.084718 5.931323 6.449018 32 H 2.071709 3.584415 2.452105 4.896024 5.294431 33 H 4.349349 5.319088 4.177483 4.796831 5.146376 34 H 4.028022 4.333623 3.764461 2.860146 3.644974 11 12 13 14 15 11 H 0.000000 12 H 1.769984 0.000000 13 H 1.771942 1.765439 0.000000 14 C 3.308265 3.308077 4.064413 0.000000 15 H 3.175015 3.662912 4.337206 1.096455 0.000000 16 H 4.333047 4.301213 4.937294 1.096734 1.767154 17 H 3.567388 3.136314 4.322374 1.095994 1.767803 18 C 3.342978 4.054649 3.343036 3.071577 3.234978 19 C 4.658455 5.283669 4.714118 3.516669 3.696837 20 C 5.660985 6.495556 5.704854 4.824530 4.839249 21 C 5.657190 6.727056 5.652930 5.610302 5.490736 22 C 4.642938 5.826694 4.581349 5.353545 5.199299 23 C 3.354004 4.438256 3.271719 4.210383 4.155412 24 H 2.727263 3.911070 2.546087 4.467606 4.385927 25 H 5.064071 6.359312 4.965298 6.260291 6.034863 26 H 6.652762 7.782965 6.647689 6.648218 6.478134 27 H 6.659205 7.425056 6.727098 5.439837 5.475126 28 H 5.117468 5.481393 5.210946 3.216373 3.574116 29 C 6.526900 5.056542 5.348422 6.040343 7.058937 30 H 6.728861 5.155750 5.486523 6.660087 7.624339 31 H 7.527406 6.062435 6.403819 6.708499 7.769537 32 H 6.389984 5.112578 5.040067 6.101852 7.087940 33 H 6.099522 4.490383 5.464697 5.070502 6.077186 34 H 4.475611 3.235052 4.273699 2.837953 3.871443 16 17 18 19 20 16 H 0.000000 17 H 1.769056 0.000000 18 C 3.313472 4.043891 0.000000 19 C 3.306171 4.567971 1.408212 0.000000 20 C 4.572768 5.900901 2.447586 1.395351 0.000000 21 C 5.581734 6.676287 2.831256 2.417298 1.396357 22 C 5.595425 6.343980 2.446850 2.782654 2.412789 23 C 4.613716 5.124921 1.407126 2.403351 2.784305 24 H 5.083705 5.231497 2.164282 3.397093 3.871705 25 H 6.591455 7.208973 3.426667 3.869964 3.400064 26 H 6.569928 7.724542 3.918326 3.403792 2.158383 27 H 4.990867 6.503551 3.427463 2.154744 1.087283 28 H 2.696234 4.205398 2.167100 1.088964 2.140848 29 C 6.230001 5.794097 6.408018 6.968129 8.135067 30 H 6.984203 6.323178 7.063340 7.769541 8.941207 31 H 6.752939 6.439200 7.177228 7.576669 8.715226 32 H 6.278444 6.045491 5.936060 6.478737 7.540055 33 H 5.284363 4.487516 6.479354 7.040533 8.372639 34 H 3.086445 2.367457 4.598206 5.129104 6.513914 21 22 23 24 25 21 C 0.000000 22 C 1.395254 0.000000 23 C 2.418435 1.396766 0.000000 24 H 3.394534 2.142644 1.087596 0.000000 25 H 2.156182 1.087328 2.155730 2.460337 0.000000 26 H 1.087070 2.157339 3.404843 4.290298 2.486728 27 H 2.157571 3.400119 3.871569 4.958988 4.301407 28 H 3.394071 3.871389 3.398632 4.311113 4.958714 29 C 8.759561 8.337646 7.201062 7.124695 9.047308 30 H 9.460861 8.907861 7.729607 7.507906 9.534213 31 H 9.437989 9.137294 8.055153 8.068375 9.891051 32 H 8.082484 7.668362 6.625415 6.579400 8.338930 33 H 9.141027 8.735966 7.465845 7.394933 9.534263 34 H 7.332981 6.989330 5.717407 5.776753 7.861806 26 27 28 29 30 26 H 0.000000 27 H 2.488556 0.000000 28 H 4.289584 2.457537 0.000000 29 C 9.730534 8.711831 6.698070 0.000000 30 H 10.439216 9.589209 7.583077 1.098459 0.000000 31 H 10.380623 9.186420 7.190788 1.099235 1.757754 32 H 9.007672 8.127135 6.313902 1.089709 1.768144 33 H 10.187320 8.933846 6.605581 2.174611 2.512009 34 H 8.400052 7.096422 4.683388 3.500863 4.106372 31 32 33 34 31 H 0.000000 32 H 1.768392 0.000000 33 H 2.512350 3.105725 0.000000 34 H 4.083365 3.905138 2.240471 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976972 0.3133225 0.2964330 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.1531225727 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002265 0.003300 0.000658 Rot= 1.000000 -0.000414 -0.000116 -0.000847 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) = -796.931941729 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002619033 -0.000934784 0.001547225 2 6 0.004579403 0.002183045 -0.003520562 3 6 -0.000398815 -0.004657240 0.000038154 4 1 -0.000529374 0.003123096 0.001335842 5 6 0.000021085 -0.000097821 -0.000072649 6 1 -0.000526697 -0.000293617 -0.000212765 7 1 0.000058856 0.000005694 -0.000062753 8 1 0.000044003 0.000084160 0.000043293 9 14 0.000090777 0.000435068 -0.000250700 10 6 -0.000154063 0.000052686 -0.000129227 11 1 0.000047594 -0.000017033 0.000023983 12 1 -0.000013430 -0.000031551 0.000060888 13 1 -0.000040522 -0.000020966 0.000117061 14 6 0.000065801 -0.000044402 0.000029443 15 1 -0.000001516 -0.000009598 0.000023207 16 1 -0.000087593 0.000088735 -0.000008794 17 1 -0.000039984 -0.000193921 -0.000028555 18 6 -0.000313306 -0.000362386 0.000517503 19 6 0.000223398 0.000154232 -0.000097937 20 6 -0.000119331 0.000035486 -0.000246217 21 6 -0.000104801 -0.000079251 0.000087985 22 6 0.000124005 0.000023805 0.000061548 23 6 0.000109402 0.000085657 -0.000164250 24 1 -0.000005571 0.000042059 0.000004663 25 1 0.000009314 -0.000008267 -0.000011341 26 1 0.000018578 0.000044701 -0.000013475 27 1 0.000024429 0.000005172 0.000069631 28 1 -0.000070574 -0.000016065 0.000013822 29 6 0.000612047 0.000044477 0.000548862 30 1 -0.000297626 -0.000272068 -0.000174825 31 1 -0.000042403 0.000095934 0.000141324 32 1 -0.000027685 0.000471189 0.000015394 33 1 -0.000321445 -0.000117193 0.000161016 34 1 -0.000314926 0.000180966 0.000153205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657240 RMS 0.000912585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530039 RMS 0.000395116 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= -2.34D-04 DEPred=-3.84D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 1.0406D+00 1.0616D+00 Trust test= 6.10D-01 RLast= 3.54D-01 DXMaxT set to 1.04D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00087 0.00098 0.00140 0.00239 Eigenvalues --- 0.00311 0.00803 0.01434 0.01697 0.01999 Eigenvalues --- 0.02082 0.02131 0.02146 0.02165 0.02231 Eigenvalues --- 0.02309 0.02420 0.02499 0.02899 0.03038 Eigenvalues --- 0.03170 0.03619 0.04343 0.04804 0.05048 Eigenvalues --- 0.05259 0.05389 0.05438 0.05590 0.05716 Eigenvalues --- 0.06932 0.07094 0.08558 0.09740 0.12958 Eigenvalues --- 0.13086 0.13522 0.13884 0.14648 0.14988 Eigenvalues --- 0.15185 0.15939 0.15951 0.15970 0.16004 Eigenvalues --- 0.16006 0.16018 0.16042 0.16137 0.16248 Eigenvalues --- 0.16312 0.16549 0.16704 0.17003 0.17924 Eigenvalues --- 0.18359 0.19057 0.19785 0.20089 0.20147 Eigenvalues --- 0.20516 0.22000 0.22040 0.23579 0.28238 Eigenvalues --- 0.31246 0.32590 0.33777 0.33819 0.33842 Eigenvalues --- 0.33949 0.34049 0.34085 0.34092 0.34104 Eigenvalues --- 0.34156 0.34270 0.34411 0.34592 0.34667 Eigenvalues --- 0.34767 0.34955 0.35060 0.35126 0.35129 Eigenvalues --- 0.35150 0.35156 0.41350 0.41402 0.44262 Eigenvalues --- 0.45561 0.46113 0.46350 0.52191 0.65945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.46210713D-05 EMin= 3.91385152D-04 Quartic linear search produced a step of -0.24924. Iteration 1 RMS(Cart)= 0.02252748 RMS(Int)= 0.00027329 Iteration 2 RMS(Cart)= 0.00031619 RMS(Int)= 0.00003901 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003901 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000338 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000370 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53648 -0.00011 -0.00010 0.00033 0.00023 2.53671 R2 2.84428 -0.00041 -0.00037 -0.00108 -0.00145 2.84283 R3 2.06364 0.00004 -0.00002 0.00010 0.00008 2.06372 R4 2.86814 0.00003 0.00161 0.00034 0.00195 2.87008 R5 2.06287 0.00024 0.00002 0.00038 0.00040 2.06327 R6 2.08780 -0.00008 -0.00015 -0.00029 -0.00044 2.08736 R7 2.92046 0.00014 0.00040 -0.00177 -0.00138 2.91908 R8 3.63633 0.00019 0.00039 0.00212 0.00251 3.63884 R9 2.06954 0.00005 -0.00040 -0.00013 -0.00053 2.06901 R10 2.07147 -0.00002 0.00003 -0.00009 -0.00005 2.07142 R11 2.07054 -0.00006 0.00003 0.00015 0.00017 2.07071 R12 3.57539 0.00017 0.00036 0.00043 0.00079 3.57617 R13 3.58555 -0.00015 -0.00015 -0.00021 -0.00036 3.58518 R14 3.58237 0.00007 0.00008 -0.00005 0.00003 3.58241 R15 2.07162 0.00000 0.00005 0.00015 0.00020 2.07182 R16 2.07208 -0.00003 -0.00004 -0.00013 -0.00016 2.07192 R17 2.07100 0.00005 0.00003 -0.00007 -0.00005 2.07096 R18 2.07200 0.00001 0.00000 0.00004 0.00004 2.07204 R19 2.07253 -0.00004 -0.00007 -0.00010 -0.00017 2.07236 R20 2.07113 0.00002 0.00001 -0.00001 0.00001 2.07114 R21 2.66113 0.00013 0.00020 0.00057 0.00077 2.66190 R22 2.65908 -0.00016 -0.00021 -0.00070 -0.00091 2.65817 R23 2.63683 -0.00015 -0.00014 -0.00032 -0.00045 2.63638 R24 2.05784 -0.00003 -0.00004 -0.00007 -0.00011 2.05774 R25 2.63873 0.00008 0.00010 0.00032 0.00042 2.63915 R26 2.05467 0.00000 0.00001 0.00001 0.00001 2.05468 R27 2.63665 -0.00007 -0.00009 -0.00027 -0.00035 2.63629 R28 2.05426 0.00000 0.00001 0.00002 0.00003 2.05429 R29 2.63950 0.00008 0.00009 0.00022 0.00031 2.63981 R30 2.05475 -0.00001 -0.00001 -0.00003 -0.00004 2.05471 R31 2.05526 -0.00001 0.00001 0.00006 0.00007 2.05532 R32 2.07579 0.00039 0.00036 0.00047 0.00083 2.07662 R33 2.07725 -0.00016 -0.00024 0.00021 -0.00003 2.07722 R34 2.05925 -0.00023 -0.00018 -0.00106 -0.00124 2.05801 A1 2.30810 -0.00161 -0.00317 -0.00062 -0.00380 2.30431 A2 2.00729 0.00087 0.00161 0.00094 0.00254 2.00984 A3 1.96778 0.00073 0.00155 -0.00030 0.00125 1.96903 A4 2.32732 -0.00135 -0.00371 0.00165 -0.00181 2.32551 A5 1.98168 0.00075 0.00080 -0.00085 0.00020 1.98188 A6 1.96979 0.00071 0.00400 -0.00096 0.00328 1.97307 A7 1.85935 0.00020 0.00406 0.00229 0.00657 1.86592 A8 2.04085 -0.00036 0.00010 -0.00080 -0.00064 2.04021 A9 1.93239 -0.00040 -0.00407 -0.00118 -0.00525 1.92715 A10 1.85276 0.00100 0.01089 -0.00574 0.00522 1.85798 A11 1.84087 -0.00109 -0.01083 0.00739 -0.00349 1.83738 A12 1.92386 0.00060 -0.00084 -0.00102 -0.00189 1.92197 A13 1.95590 0.00022 0.00233 0.00234 0.00466 1.96057 A14 1.93445 0.00004 0.00032 -0.00174 -0.00143 1.93302 A15 1.94603 -0.00017 -0.00177 -0.00004 -0.00181 1.94422 A16 1.85933 0.00008 -0.00016 0.00198 0.00183 1.86116 A17 1.88403 -0.00020 -0.00119 -0.00208 -0.00328 1.88075 A18 1.88014 0.00004 0.00045 -0.00047 -0.00003 1.88011 A19 1.91667 0.00012 0.00098 0.00244 0.00341 1.92009 A20 1.92799 -0.00012 -0.00041 -0.00094 -0.00134 1.92665 A21 1.89117 0.00005 0.00018 0.00051 0.00069 1.89186 A22 1.91518 -0.00009 -0.00079 -0.00344 -0.00423 1.91095 A23 1.92498 -0.00006 -0.00027 0.00042 0.00015 1.92513 A24 1.88755 0.00011 0.00030 0.00103 0.00134 1.88889 A25 1.95067 -0.00009 -0.00071 -0.00302 -0.00373 1.94694 A26 1.91993 0.00009 0.00085 0.00005 0.00090 1.92083 A27 1.95634 0.00010 0.00030 0.00307 0.00337 1.95972 A28 1.87878 0.00000 -0.00014 0.00009 -0.00006 1.87872 A29 1.88252 -0.00006 -0.00031 -0.00077 -0.00107 1.88145 A30 1.87217 -0.00005 -0.00001 0.00060 0.00059 1.87277 A31 1.92383 0.00000 0.00003 -0.00003 0.00000 1.92383 A32 1.94836 0.00022 0.00073 0.00216 0.00289 1.95125 A33 1.96086 -0.00031 -0.00072 -0.00210 -0.00282 1.95804 A34 1.87387 -0.00005 0.00018 0.00012 0.00029 1.87416 A35 1.87579 0.00013 0.00000 0.00003 0.00003 1.87582 A36 1.87737 0.00002 -0.00021 -0.00016 -0.00037 1.87700 A37 2.10533 -0.00048 -0.00099 -0.00272 -0.00371 2.10161 A38 2.13189 0.00045 0.00093 0.00227 0.00320 2.13509 A39 2.04596 0.00004 0.00006 0.00046 0.00052 2.04648 A40 2.12274 -0.00002 -0.00004 -0.00037 -0.00041 2.12233 A41 2.09211 -0.00006 -0.00010 -0.00017 -0.00027 2.09184 A42 2.06833 0.00008 0.00014 0.00054 0.00068 2.06901 A43 2.09383 -0.00001 -0.00003 -0.00011 -0.00014 2.09369 A44 2.09310 0.00008 0.00021 0.00061 0.00082 2.09392 A45 2.09625 -0.00007 -0.00018 -0.00050 -0.00068 2.09557 A46 2.08751 0.00003 0.00006 0.00031 0.00036 2.08788 A47 2.09788 -0.00005 -0.00012 -0.00037 -0.00049 2.09739 A48 2.09779 0.00002 0.00006 0.00007 0.00013 2.09792 A49 2.09508 -0.00003 -0.00003 -0.00017 -0.00020 2.09488 A50 2.09554 0.00001 0.00003 0.00001 0.00003 2.09557 A51 2.09257 0.00001 0.00000 0.00016 0.00017 2.09273 A52 2.12125 -0.00001 -0.00001 -0.00012 -0.00013 2.12111 A53 2.09095 -0.00001 -0.00003 -0.00035 -0.00037 2.09058 A54 2.07098 0.00002 0.00004 0.00047 0.00050 2.07149 A55 1.92577 0.00036 0.00217 0.00154 0.00371 1.92948 A56 1.92047 -0.00006 -0.00088 -0.00141 -0.00229 1.91818 A57 1.99496 -0.00061 -0.00167 -0.00098 -0.00265 1.99231 A58 1.85398 -0.00008 0.00009 -0.00135 -0.00126 1.85272 A59 1.88165 0.00020 0.00056 0.00244 0.00301 1.88466 A60 1.88106 0.00022 -0.00019 -0.00027 -0.00047 1.88059 D1 0.06708 -0.00088 -0.02279 -0.01034 -0.03317 0.03390 D2 3.09848 0.00059 0.00289 -0.01253 -0.00960 3.08887 D3 -3.07903 -0.00097 -0.01856 -0.00514 -0.02374 -3.10277 D4 -0.04763 0.00051 0.00711 -0.00732 -0.00017 -0.04781 D5 2.12352 0.00001 -0.01430 0.02446 0.01016 2.13368 D6 -2.11946 0.00009 -0.01343 0.02289 0.00946 -2.11000 D7 -0.00036 -0.00010 -0.01549 0.02079 0.00529 0.00494 D8 -1.01363 0.00009 -0.01845 0.01934 0.00089 -1.01274 D9 1.02657 0.00017 -0.01758 0.01777 0.00019 1.02676 D10 -3.13751 -0.00002 -0.01964 0.01567 -0.00397 -3.14149 D11 1.65807 0.00253 0.00000 0.00000 -0.00001 1.65806 D12 -0.40923 0.00132 -0.01733 0.00613 -0.01119 -0.42042 D13 -2.63206 0.00116 -0.01253 0.00937 -0.00315 -2.63521 D14 -1.37389 0.00106 -0.02554 0.00217 -0.02334 -1.39724 D15 2.84199 -0.00015 -0.04287 0.00831 -0.03452 2.80747 D16 0.61916 -0.00032 -0.03807 0.01154 -0.02648 0.59268 D17 1.26680 0.00003 0.00730 -0.04368 -0.03641 1.23038 D18 -2.94176 0.00030 0.00885 -0.04081 -0.03198 -2.97374 D19 -0.84736 0.00026 0.00846 -0.04261 -0.03418 -0.88154 D20 -0.80405 -0.00074 -0.00645 -0.04188 -0.04830 -0.85235 D21 1.27058 -0.00047 -0.00489 -0.03901 -0.04387 1.22671 D22 -2.91820 -0.00051 -0.00529 -0.04082 -0.04607 -2.96427 D23 -2.78940 -0.00028 0.00091 -0.04698 -0.04607 -2.83547 D24 -0.71477 -0.00002 0.00247 -0.04411 -0.04164 -0.75641 D25 1.37963 -0.00006 0.00208 -0.04591 -0.04384 1.33579 D26 1.19206 0.00009 0.00053 0.00120 0.00176 1.19382 D27 -0.92270 0.00021 0.00114 0.00450 0.00568 -0.91702 D28 -2.98747 0.00012 0.00090 0.00348 0.00442 -2.98306 D29 -3.08646 -0.00046 -0.00225 0.00734 0.00505 -3.08141 D30 1.08197 -0.00034 -0.00164 0.01064 0.00896 1.09093 D31 -0.98280 -0.00043 -0.00188 0.00962 0.00770 -0.97510 D32 -1.09353 0.00041 0.00431 0.00408 0.00840 -1.08513 D33 3.07489 0.00053 0.00492 0.00738 0.01231 3.08720 D34 1.01012 0.00044 0.00468 0.00636 0.01105 1.02117 D35 -3.13708 0.00007 0.00031 0.01573 0.01604 -3.12104 D36 -1.05108 0.00007 0.00024 0.01393 0.01417 -1.03692 D37 1.03027 0.00013 0.00100 0.01670 0.01771 1.04798 D38 -1.01463 -0.00007 -0.00008 0.01392 0.01384 -1.00079 D39 1.07136 -0.00007 -0.00015 0.01212 0.01197 1.08333 D40 -3.13046 -0.00001 0.00061 0.01489 0.01550 -3.11496 D41 1.06304 -0.00003 -0.00036 0.01331 0.01295 1.07599 D42 -3.13415 -0.00003 -0.00043 0.01151 0.01107 -3.12308 D43 -1.05279 0.00003 0.00033 0.01428 0.01461 -1.03818 D44 -3.04915 -0.00006 -0.00190 0.00684 0.00494 -3.04421 D45 -0.96821 0.00001 -0.00119 0.00836 0.00718 -0.96103 D46 1.14252 -0.00002 -0.00145 0.00821 0.00676 1.14928 D47 1.11838 -0.00007 -0.00235 0.00666 0.00431 1.12269 D48 -3.08386 0.00001 -0.00163 0.00818 0.00654 -3.07732 D49 -0.97313 -0.00003 -0.00189 0.00802 0.00613 -0.96700 D50 -0.98217 -0.00001 -0.00173 0.00755 0.00581 -0.97636 D51 1.09877 0.00007 -0.00102 0.00906 0.00805 1.10682 D52 -3.07368 0.00003 -0.00128 0.00891 0.00763 -3.06605 D53 1.16209 -0.00005 0.00226 -0.01024 -0.00798 1.15412 D54 -1.97532 -0.00009 0.00201 -0.01305 -0.01105 -1.98637 D55 -3.02261 0.00009 0.00341 -0.00669 -0.00328 -3.02589 D56 0.12316 0.00005 0.00316 -0.00950 -0.00635 0.11681 D57 -0.92820 0.00000 0.00247 -0.01000 -0.00753 -0.93573 D58 2.21757 -0.00003 0.00222 -0.01281 -0.01059 2.20697 D59 -3.13710 -0.00002 -0.00007 -0.00245 -0.00252 -3.13961 D60 0.00732 -0.00002 0.00001 -0.00263 -0.00261 0.00471 D61 0.00052 0.00001 0.00017 0.00024 0.00041 0.00093 D62 -3.13825 0.00002 0.00025 0.00006 0.00031 -3.13794 D63 3.13808 0.00003 0.00005 0.00273 0.00278 3.14086 D64 -0.00525 0.00000 -0.00015 0.00219 0.00204 -0.00321 D65 0.00053 -0.00001 -0.00020 0.00001 -0.00019 0.00035 D66 3.14038 -0.00003 -0.00040 -0.00053 -0.00093 3.13945 D67 -0.00070 -0.00001 -0.00007 -0.00043 -0.00049 -0.00120 D68 3.14157 0.00001 0.00012 0.00023 0.00035 -3.14127 D69 3.13810 -0.00001 -0.00015 -0.00025 -0.00040 3.13770 D70 -0.00281 0.00001 0.00003 0.00041 0.00044 -0.00237 D71 -0.00017 0.00000 -0.00002 0.00036 0.00034 0.00017 D72 -3.14139 0.00002 0.00018 0.00091 0.00108 -3.14031 D73 3.14074 -0.00002 -0.00020 -0.00030 -0.00050 3.14024 D74 -0.00048 0.00000 0.00000 0.00025 0.00024 -0.00024 D75 0.00120 0.00000 -0.00001 -0.00012 -0.00013 0.00107 D76 -3.14007 0.00001 0.00004 -0.00003 0.00001 -3.14006 D77 -3.14076 -0.00002 -0.00021 -0.00066 -0.00087 3.14156 D78 0.00116 -0.00001 -0.00016 -0.00058 -0.00074 0.00042 D79 -0.00140 0.00000 0.00012 -0.00007 0.00005 -0.00135 D80 -3.14127 0.00003 0.00032 0.00047 0.00079 -3.14048 D81 3.13987 0.00000 0.00007 -0.00015 -0.00008 3.13979 D82 0.00000 0.00002 0.00027 0.00038 0.00065 0.00066 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.113210 0.001800 NO RMS Displacement 0.022549 0.001200 NO Predicted change in Energy=-7.563383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069563 0.054695 -0.165635 2 6 0 0.590024 0.852472 0.780211 3 6 0 1.598468 0.625944 1.893057 4 1 0 2.584527 0.931660 1.500205 5 6 0 1.761162 -0.822555 2.404437 6 1 0 2.253916 -1.469631 1.671478 7 1 0 2.378048 -0.847735 3.310174 8 1 0 0.791853 -1.271571 2.648452 9 14 0 1.249512 1.813826 3.367867 10 6 0 -0.374686 1.336453 4.213670 11 1 0 -0.608724 2.010726 5.045886 12 1 0 -1.202597 1.393189 3.497104 13 1 0 -0.353501 0.313751 4.606912 14 6 0 1.143414 3.608068 2.760583 15 1 0 1.043907 4.291334 3.612350 16 1 0 2.042139 3.904201 2.206301 17 1 0 0.281256 3.772560 2.104200 18 6 0 2.690999 1.686633 4.592496 19 6 0 3.978137 2.127004 4.227045 20 6 0 5.056958 2.042888 5.107616 21 6 0 4.873503 1.513157 6.386740 22 6 0 3.608750 1.070635 6.775051 23 6 0 2.534493 1.157277 5.886302 24 1 0 1.557767 0.806852 6.212109 25 1 0 3.457517 0.658291 7.769706 26 1 0 5.711469 1.447096 7.076090 27 1 0 6.039333 2.391074 4.797932 28 1 0 4.146353 2.547309 3.236709 29 6 0 0.261710 -1.406291 -0.468455 30 1 0 -0.700317 -1.936488 -0.437286 31 1 0 0.645618 -1.529166 -1.491099 32 1 0 0.947957 -1.914876 0.207152 33 1 0 -0.622108 0.542796 -0.855545 34 1 0 0.278167 1.895065 0.691643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342368 0.000000 3 C 2.627182 1.518782 0.000000 4 H 3.141518 2.121957 1.104585 0.000000 5 C 3.199429 2.610630 1.544710 2.138419 0.000000 6 H 3.235730 2.992500 2.206840 2.429987 1.094871 7 H 4.269043 3.533899 2.188080 2.546540 1.096149 8 H 3.193707 2.835951 2.195862 3.063720 1.095773 9 Si 4.119763 2.838148 1.925590 2.459398 2.853154 10 C 4.584602 3.599103 3.127844 4.035306 3.535037 11 H 5.607681 4.579796 4.090189 4.892145 4.541046 12 H 4.101903 3.299602 3.317770 4.306149 3.858408 13 H 4.798259 3.977951 3.357477 4.320352 3.257896 14 C 4.726771 3.438230 3.138907 3.290671 4.487636 15 H 5.759481 4.478035 4.086391 4.257003 5.303336 16 H 4.933136 3.668163 3.322941 3.103023 4.739243 17 H 4.361133 3.221056 3.417722 3.706828 4.836874 18 C 5.672297 4.432092 3.099300 3.184899 3.456621 19 C 6.234345 4.998440 3.655613 3.287347 4.115432 20 C 7.525569 6.332220 4.929733 4.512333 5.136167 21 C 8.254609 7.086456 5.630825 5.427317 5.567850 22 C 7.856914 6.715534 5.298381 5.375160 5.108817 23 C 6.627028 5.472297 4.135754 4.392181 4.079358 24 H 6.592125 5.517619 4.323030 4.824090 4.146650 25 H 8.649404 7.557332 6.163774 6.335888 5.818645 26 H 9.285067 8.137621 6.667451 6.413574 6.525380 27 H 8.107639 6.942935 5.592429 4.994054 5.861653 28 H 5.865943 4.642664 3.462480 2.839906 4.211627 29 C 1.504361 2.601724 3.390227 3.838895 3.292812 30 H 2.152051 3.305386 4.157038 4.771829 3.921112 31 H 2.144134 3.291525 4.123704 4.331620 4.113263 32 H 2.188552 2.848636 3.117885 3.528898 2.585059 33 H 1.092075 2.059335 3.534499 3.997910 4.262821 34 H 2.040931 1.091833 2.190265 2.627017 3.538135 6 7 8 9 10 6 H 0.000000 7 H 1.757126 0.000000 8 H 1.769558 1.770178 0.000000 9 Si 3.829837 2.891509 3.201044 0.000000 10 C 4.609382 3.628295 3.257685 1.892429 0.000000 11 H 5.629763 4.483782 4.299161 2.511486 1.096358 12 H 4.845218 4.228203 3.434966 2.491280 1.096414 13 H 4.312291 3.239126 2.767788 2.520934 1.095904 14 C 5.310592 4.656237 4.893572 1.897196 3.094564 15 H 6.198373 5.318014 5.651420 2.498018 3.332465 16 H 5.404531 4.890016 5.342970 2.519357 4.057574 17 H 5.617758 5.215173 5.099037 2.524086 3.288578 18 C 4.322660 2.857500 4.017094 1.895727 3.108788 19 C 4.737051 3.500001 4.918809 2.877788 4.424050 20 C 5.657020 4.331634 5.935002 4.192355 5.549860 21 C 6.163843 4.611547 6.195917 4.726237 5.683040 22 C 5.859606 4.147305 5.518121 4.210373 4.743321 23 C 4.974346 3.268177 4.406787 2.902542 3.360524 24 H 5.126825 3.439730 4.195965 3.032941 2.829949 25 H 6.570015 4.829160 6.087477 5.058334 5.271724 26 H 7.047823 5.528116 7.155261 5.813302 6.726588 27 H 6.245729 5.109629 6.750651 5.031967 6.526349 28 H 4.708192 3.828658 5.116890 2.991135 4.781257 29 C 2.924416 4.366796 3.164539 5.105122 5.463510 30 H 3.659554 4.970430 3.491484 5.687343 5.696453 31 H 3.548529 5.149552 4.150134 5.928729 6.465074 32 H 2.011970 3.579483 2.529457 4.897374 5.326605 33 H 4.325184 5.318621 4.191564 4.791209 5.136931 34 H 4.023039 4.334646 3.757733 2.848207 3.625320 11 12 13 14 15 11 H 0.000000 12 H 1.769962 0.000000 13 H 1.771316 1.765736 0.000000 14 C 3.293038 3.309369 4.062291 0.000000 15 H 3.160283 3.668693 4.331636 1.096477 0.000000 16 H 4.321524 4.301124 4.938963 1.096645 1.767290 17 H 3.542547 3.131039 4.316230 1.095999 1.767846 18 C 3.346457 4.055378 3.339760 3.072920 3.233893 19 C 4.660828 5.283115 4.711186 3.518481 3.697550 20 C 5.666109 6.495990 5.702077 4.824331 4.836931 21 C 5.665711 6.729293 5.650481 5.608139 5.484643 22 C 4.654124 5.830784 4.579644 5.350925 5.191724 23 C 3.363701 4.441820 3.269386 4.208515 4.149099 24 H 2.739173 3.915949 2.544161 4.464474 4.377718 25 H 5.077656 6.364893 4.964457 6.256802 6.025622 26 H 6.662151 7.785651 6.645689 6.645339 6.470960 27 H 6.663543 7.425192 6.724588 5.440761 5.474566 28 H 5.115838 5.478235 5.207199 3.220178 3.578812 29 C 6.545351 5.070201 5.394106 6.028921 7.051789 30 H 6.756779 5.178654 5.534238 6.660917 7.630704 31 H 7.538991 6.069450 6.448280 6.686985 7.751261 32 H 6.422380 5.137311 5.100829 6.087785 7.079663 33 H 6.081274 4.472772 5.473851 5.058591 6.065413 34 H 4.445153 3.211721 4.269530 2.821976 3.854737 16 17 18 19 20 16 H 0.000000 17 H 1.768746 0.000000 18 C 3.321529 4.043460 0.000000 19 C 3.315105 4.569601 1.408618 0.000000 20 C 4.579437 5.900813 2.447453 1.395111 0.000000 21 C 5.586572 6.673363 2.830676 2.417182 1.396578 22 C 5.599718 6.339516 2.446480 2.782929 2.413073 23 C 4.618486 5.120652 1.406644 2.403667 2.784509 24 H 5.086716 5.224923 2.163648 3.397274 3.871953 25 H 6.594748 7.203142 3.426325 3.870221 3.400301 26 H 6.573903 7.721055 3.917762 3.403495 2.158297 27 H 4.998366 6.505393 3.427795 2.155034 1.087289 28 H 2.707510 4.209844 2.167250 1.088907 2.141012 29 C 6.206897 5.782684 6.409434 6.952965 8.123041 30 H 6.973038 6.325810 7.065886 7.756023 8.929030 31 H 6.718818 6.416170 7.178793 7.561113 8.704167 32 H 6.249439 6.032431 5.936355 6.455876 7.520793 33 H 5.269929 4.472979 6.478132 7.035957 8.370266 34 H 3.072851 2.349535 4.591499 5.122758 6.508418 21 22 23 24 25 21 C 0.000000 22 C 1.395067 0.000000 23 C 2.418276 1.396929 0.000000 24 H 3.394623 2.143132 1.087630 0.000000 25 H 2.156017 1.087308 2.155962 2.461143 0.000000 26 H 1.087086 2.157261 3.404816 4.290643 2.486688 27 H 2.157361 3.400043 3.871784 4.959242 4.301134 28 H 3.394247 3.871620 3.398621 4.310797 4.958926 29 C 8.762734 8.355011 7.219443 7.155956 9.074303 30 H 9.462286 8.923489 7.747461 7.539185 9.559037 31 H 9.444103 9.157966 8.075325 8.101136 9.922411 32 H 8.083851 7.689629 6.648908 6.621117 8.373250 33 H 9.142977 8.740982 7.469553 7.400900 9.542098 34 H 7.327831 6.984291 5.711377 5.770366 7.857280 26 27 28 29 30 26 H 0.000000 27 H 2.487689 0.000000 28 H 4.289628 2.458698 0.000000 29 C 9.734570 8.691129 6.667057 0.000000 30 H 10.440808 9.568604 7.555984 1.098898 0.000000 31 H 10.388345 9.165825 7.157162 1.099219 1.757263 32 H 9.009785 8.095590 6.270491 1.089054 1.769908 33 H 10.190329 8.930438 6.595668 2.174836 2.515533 34 H 8.395393 7.092155 4.676072 3.499293 4.112507 31 32 33 34 31 H 0.000000 32 H 1.767551 0.000000 33 H 2.510794 3.103962 0.000000 34 H 4.077345 3.898590 2.243416 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0989426 0.3131127 0.2962534 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.1325492440 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001891 -0.001682 0.000064 Rot= 1.000000 -0.000009 0.000091 -0.000004 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) = -796.932001077 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 -0.002066026 -0.000629612 0.001528073 2 6 0.003500925 0.001915980 -0.002775182 3 6 -0.000768639 -0.003792246 -0.000005043 4 1 -0.000391004 0.002638631 0.000934186 5 6 -0.000013174 -0.000117935 0.000013081 6 1 0.000059512 0.000086031 0.000094891 7 1 0.000013900 0.000051302 -0.000020769 8 1 -0.000061844 -0.000039021 -0.000104843 9 14 0.000052250 0.000073337 -0.000137739 10 6 -0.000011947 0.000068636 -0.000015167 11 1 -0.000022638 -0.000030741 0.000000189 12 1 -0.000041181 -0.000023697 0.000033271 13 1 0.000041222 -0.000035488 -0.000007409 14 6 0.000051199 0.000045118 0.000000547 15 1 -0.000003801 -0.000028129 0.000008502 16 1 -0.000015947 0.000029631 0.000013324 17 1 -0.000035961 -0.000066450 -0.000002520 18 6 -0.000030402 -0.000000206 0.000003481 19 6 0.000035372 -0.000025086 0.000048839 20 6 -0.000033308 0.000021608 -0.000030328 21 6 0.000024484 0.000006605 0.000009355 22 6 0.000005375 0.000002587 -0.000000257 23 6 -0.000005521 0.000000484 -0.000010048 24 1 0.000029081 0.000000554 0.000029228 25 1 -0.000007264 -0.000007679 -0.000005686 26 1 0.000004725 0.000001716 -0.000011191 27 1 0.000001887 0.000007179 0.000006330 28 1 -0.000020625 0.000010367 0.000002519 29 6 0.000066171 -0.000128084 -0.000001365 30 1 -0.000031968 -0.000091535 0.000054107 31 1 0.000017128 0.000036579 0.000098304 32 1 -0.000157853 0.000001562 0.000038580 33 1 -0.000020318 0.000051912 0.000071945 34 1 -0.000163810 -0.000033908 0.000138795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792246 RMS 0.000726480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267267 RMS 0.000277564 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= -5.93D-05 DEPred=-7.56D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.7500D+00 4.6305D-01 Trust test= 7.85D-01 RLast= 1.54D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00088 0.00099 0.00140 0.00289 Eigenvalues --- 0.00318 0.00877 0.01438 0.01794 0.01999 Eigenvalues --- 0.02082 0.02131 0.02146 0.02165 0.02231 Eigenvalues --- 0.02310 0.02461 0.02517 0.02932 0.03102 Eigenvalues --- 0.03184 0.03637 0.04312 0.04812 0.05047 Eigenvalues --- 0.05262 0.05379 0.05454 0.05599 0.05713 Eigenvalues --- 0.06957 0.07088 0.08558 0.09734 0.12936 Eigenvalues --- 0.13050 0.13246 0.13868 0.14638 0.14965 Eigenvalues --- 0.15189 0.15932 0.15952 0.15968 0.16004 Eigenvalues --- 0.16006 0.16018 0.16039 0.16132 0.16222 Eigenvalues --- 0.16312 0.16560 0.16692 0.16990 0.17746 Eigenvalues --- 0.18360 0.19102 0.19779 0.20024 0.20152 Eigenvalues --- 0.20519 0.22000 0.22038 0.23561 0.28269 Eigenvalues --- 0.30895 0.32610 0.33754 0.33816 0.33825 Eigenvalues --- 0.33950 0.34049 0.34085 0.34092 0.34103 Eigenvalues --- 0.34156 0.34273 0.34386 0.34602 0.34612 Eigenvalues --- 0.34745 0.34949 0.35055 0.35125 0.35129 Eigenvalues --- 0.35144 0.35153 0.41351 0.41403 0.44259 Eigenvalues --- 0.45561 0.46113 0.46348 0.51314 0.65291 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.68274886D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85690 0.14310 Iteration 1 RMS(Cart)= 0.02943699 RMS(Int)= 0.00141790 Iteration 2 RMS(Cart)= 0.00148131 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53671 0.00004 -0.00003 0.00051 0.00048 2.53718 R2 2.84283 0.00012 0.00021 -0.00091 -0.00071 2.84212 R3 2.06372 -0.00001 -0.00001 0.00019 0.00018 2.06390 R4 2.87008 0.00003 -0.00028 0.00061 0.00033 2.87041 R5 2.06327 0.00000 -0.00006 0.00020 0.00014 2.06341 R6 2.08736 0.00005 0.00006 -0.00008 -0.00002 2.08735 R7 2.91908 0.00002 0.00020 -0.00041 -0.00021 2.91887 R8 3.63884 -0.00003 -0.00036 0.00044 0.00008 3.63892 R9 2.06901 -0.00009 0.00008 -0.00009 -0.00001 2.06900 R10 2.07142 -0.00001 0.00001 0.00002 0.00003 2.07145 R11 2.07071 0.00005 -0.00002 -0.00016 -0.00018 2.07053 R12 3.57617 0.00003 -0.00011 0.00082 0.00070 3.57688 R13 3.58518 -0.00002 0.00005 -0.00038 -0.00033 3.58485 R14 3.58241 0.00004 0.00000 0.00044 0.00043 3.58284 R15 2.07182 -0.00001 -0.00003 0.00009 0.00006 2.07187 R16 2.07192 0.00001 0.00002 -0.00007 -0.00005 2.07188 R17 2.07096 0.00003 0.00001 0.00016 0.00017 2.07112 R18 2.07204 -0.00001 -0.00001 -0.00002 -0.00002 2.07202 R19 2.07236 -0.00001 0.00002 -0.00017 -0.00015 2.07221 R20 2.07114 0.00002 0.00000 0.00004 0.00004 2.07118 R21 2.66190 0.00000 -0.00011 0.00054 0.00043 2.66233 R22 2.65817 0.00002 0.00013 -0.00057 -0.00044 2.65774 R23 2.63638 -0.00003 0.00006 -0.00042 -0.00036 2.63602 R24 2.05774 0.00000 0.00002 -0.00017 -0.00016 2.05758 R25 2.63915 -0.00001 -0.00006 0.00027 0.00021 2.63936 R26 2.05468 0.00000 0.00000 0.00002 0.00002 2.05470 R27 2.63629 0.00001 0.00005 -0.00023 -0.00017 2.63612 R28 2.05429 0.00000 0.00000 0.00001 0.00000 2.05430 R29 2.63981 0.00001 -0.00004 0.00027 0.00023 2.64004 R30 2.05471 0.00000 0.00001 -0.00002 -0.00001 2.05470 R31 2.05532 -0.00002 -0.00001 0.00007 0.00006 2.05538 R32 2.07662 0.00008 -0.00012 0.00018 0.00006 2.07667 R33 2.07722 -0.00009 0.00000 0.00047 0.00048 2.07770 R34 2.05801 -0.00008 0.00018 -0.00121 -0.00103 2.05698 A1 2.30431 -0.00017 0.00054 0.00042 0.00096 2.30527 A2 2.00984 0.00000 -0.00036 -0.00028 -0.00064 2.00919 A3 1.96903 0.00017 -0.00018 -0.00012 -0.00031 1.96872 A4 2.32551 -0.00006 0.00026 0.00208 0.00235 2.32786 A5 1.98188 0.00012 -0.00003 -0.00130 -0.00132 1.98056 A6 1.97307 0.00001 -0.00047 -0.00081 -0.00128 1.97180 A7 1.86592 0.00002 -0.00094 -0.00111 -0.00205 1.86387 A8 2.04021 0.00027 0.00009 0.00198 0.00207 2.04228 A9 1.92715 -0.00037 0.00075 -0.00120 -0.00045 1.92669 A10 1.85798 0.00069 -0.00075 0.00018 -0.00056 1.85742 A11 1.83738 -0.00079 0.00050 -0.00120 -0.00070 1.83668 A12 1.92197 0.00010 0.00027 0.00099 0.00126 1.92323 A13 1.96057 -0.00001 -0.00067 -0.00042 -0.00109 1.95948 A14 1.93302 -0.00007 0.00020 -0.00117 -0.00097 1.93206 A15 1.94422 -0.00001 0.00026 0.00026 0.00052 1.94474 A16 1.86116 0.00000 -0.00026 0.00013 -0.00013 1.86103 A17 1.88075 0.00001 0.00047 0.00017 0.00064 1.88139 A18 1.88011 0.00008 0.00000 0.00112 0.00112 1.88124 A19 1.92009 -0.00002 -0.00049 0.00073 0.00024 1.92033 A20 1.92665 0.00002 0.00019 0.00113 0.00132 1.92797 A21 1.89186 0.00000 -0.00010 -0.00074 -0.00084 1.89102 A22 1.91095 0.00000 0.00060 -0.00242 -0.00181 1.90914 A23 1.92513 0.00000 -0.00002 0.00011 0.00009 1.92521 A24 1.88889 0.00000 -0.00019 0.00123 0.00104 1.88993 A25 1.94694 0.00004 0.00053 -0.00101 -0.00047 1.94646 A26 1.92083 0.00008 -0.00013 0.00160 0.00147 1.92230 A27 1.95972 -0.00009 -0.00048 0.00014 -0.00034 1.95938 A28 1.87872 -0.00004 0.00001 -0.00010 -0.00009 1.87863 A29 1.88145 0.00001 0.00015 -0.00089 -0.00074 1.88071 A30 1.87277 -0.00001 -0.00008 0.00025 0.00016 1.87293 A31 1.92383 -0.00003 0.00000 -0.00052 -0.00052 1.92331 A32 1.95125 0.00007 -0.00041 0.00310 0.00268 1.95393 A33 1.95804 -0.00010 0.00040 -0.00297 -0.00257 1.95546 A34 1.87416 -0.00001 -0.00004 0.00036 0.00032 1.87448 A35 1.87582 0.00005 0.00000 -0.00011 -0.00011 1.87571 A36 1.87700 0.00002 0.00005 0.00018 0.00024 1.87724 A37 2.10161 -0.00005 0.00053 -0.00298 -0.00245 2.09916 A38 2.13509 0.00008 -0.00046 0.00278 0.00232 2.13741 A39 2.04648 -0.00004 -0.00007 0.00020 0.00013 2.04661 A40 2.12233 0.00004 0.00006 -0.00012 -0.00007 2.12227 A41 2.09184 -0.00004 0.00004 -0.00052 -0.00048 2.09136 A42 2.06901 0.00000 -0.00010 0.00064 0.00055 2.06956 A43 2.09369 0.00000 0.00002 -0.00010 -0.00008 2.09362 A44 2.09392 0.00001 -0.00012 0.00081 0.00070 2.09462 A45 2.09557 -0.00001 0.00010 -0.00072 -0.00062 2.09495 A46 2.08788 -0.00002 -0.00005 0.00018 0.00013 2.08801 A47 2.09739 0.00000 0.00007 -0.00042 -0.00035 2.09704 A48 2.09792 0.00002 -0.00002 0.00024 0.00022 2.09814 A49 2.09488 0.00001 0.00003 -0.00009 -0.00007 2.09481 A50 2.09557 0.00001 0.00000 0.00005 0.00004 2.09562 A51 2.09273 -0.00002 -0.00002 0.00005 0.00002 2.09276 A52 2.12111 0.00000 0.00002 -0.00007 -0.00005 2.12106 A53 2.09058 0.00004 0.00005 0.00004 0.00009 2.09067 A54 2.07149 -0.00004 -0.00007 0.00003 -0.00004 2.07144 A55 1.92948 0.00006 -0.00053 -0.00254 -0.00307 1.92641 A56 1.91818 -0.00001 0.00033 0.00113 0.00146 1.91964 A57 1.99231 -0.00003 0.00038 0.00062 0.00100 1.99331 A58 1.85272 0.00003 0.00018 -0.00039 -0.00021 1.85252 A59 1.88466 -0.00010 -0.00043 0.00039 -0.00004 1.88462 A60 1.88059 0.00004 0.00007 0.00078 0.00084 1.88144 D1 0.03390 -0.00038 0.00475 0.00862 0.01336 0.04727 D2 3.08887 0.00080 0.00137 0.00799 0.00937 3.09824 D3 -3.10277 -0.00049 0.00340 0.00417 0.00757 -3.09520 D4 -0.04781 0.00069 0.00002 0.00355 0.00357 -0.04423 D5 2.13368 -0.00007 -0.00145 0.09137 0.08992 2.22360 D6 -2.11000 0.00000 -0.00135 0.09007 0.08871 -2.02129 D7 0.00494 0.00003 -0.00076 0.09235 0.09159 0.09653 D8 -1.01274 0.00004 -0.00013 0.09574 0.09561 -0.91713 D9 1.02676 0.00011 -0.00003 0.09444 0.09441 1.12117 D10 -3.14149 0.00014 0.00057 0.09672 0.09729 -3.04420 D11 1.65806 0.00227 0.00000 0.00000 0.00000 1.65806 D12 -0.42042 0.00119 0.00160 -0.00065 0.00095 -0.41947 D13 -2.63521 0.00116 0.00045 -0.00261 -0.00216 -2.63737 D14 -1.39724 0.00109 0.00334 0.00064 0.00398 -1.39325 D15 2.80747 0.00002 0.00494 0.00000 0.00494 2.81241 D16 0.59268 -0.00002 0.00379 -0.00197 0.00183 0.59451 D17 1.23038 0.00037 0.00521 -0.00422 0.00099 1.23138 D18 -2.97374 0.00032 0.00458 -0.00513 -0.00055 -2.97429 D19 -0.88154 0.00036 0.00489 -0.00433 0.00056 -0.88098 D20 -0.85235 -0.00035 0.00691 -0.00416 0.00275 -0.84960 D21 1.22671 -0.00040 0.00628 -0.00507 0.00120 1.22791 D22 -2.96427 -0.00035 0.00659 -0.00427 0.00232 -2.96195 D23 -2.83547 0.00017 0.00659 -0.00334 0.00326 -2.83222 D24 -0.75641 0.00012 0.00596 -0.00425 0.00171 -0.75470 D25 1.33579 0.00016 0.00627 -0.00345 0.00283 1.33862 D26 1.19382 0.00027 -0.00025 0.01237 0.01211 1.20594 D27 -0.91702 0.00026 -0.00081 0.01418 0.01336 -0.90366 D28 -2.98306 0.00025 -0.00063 0.01248 0.01184 -2.97121 D29 -3.08141 -0.00031 -0.00072 0.00986 0.00913 -3.07227 D30 1.09093 -0.00031 -0.00128 0.01166 0.01038 1.10131 D31 -0.97510 -0.00033 -0.00110 0.00996 0.00886 -0.96624 D32 -1.08513 0.00012 -0.00120 0.00990 0.00870 -1.07644 D33 3.08720 0.00012 -0.00176 0.01171 0.00995 3.09715 D34 1.02117 0.00010 -0.00158 0.01001 0.00843 1.02960 D35 -3.12104 -0.00003 -0.00230 0.00531 0.00301 -3.11802 D36 -1.03692 0.00000 -0.00203 0.00559 0.00356 -1.03335 D37 1.04798 -0.00001 -0.00253 0.00708 0.00455 1.05253 D38 -1.00079 -0.00001 -0.00198 0.00562 0.00364 -0.99715 D39 1.08333 0.00001 -0.00171 0.00590 0.00419 1.08752 D40 -3.11496 0.00000 -0.00222 0.00739 0.00517 -3.10979 D41 1.07599 -0.00001 -0.00185 0.00570 0.00384 1.07983 D42 -3.12308 0.00002 -0.00158 0.00598 0.00440 -3.11868 D43 -1.03818 0.00001 -0.00209 0.00747 0.00538 -1.03280 D44 -3.04421 -0.00002 -0.00071 0.00617 0.00546 -3.03875 D45 -0.96103 -0.00001 -0.00103 0.00828 0.00725 -0.95378 D46 1.14928 0.00000 -0.00097 0.00861 0.00764 1.15693 D47 1.12269 -0.00001 -0.00062 0.00611 0.00549 1.12819 D48 -3.07732 0.00000 -0.00094 0.00822 0.00728 -3.07003 D49 -0.96700 0.00001 -0.00088 0.00855 0.00767 -0.95933 D50 -0.97636 -0.00001 -0.00083 0.00666 0.00583 -0.97053 D51 1.10682 0.00000 -0.00115 0.00877 0.00762 1.11444 D52 -3.06605 0.00001 -0.00109 0.00910 0.00801 -3.05804 D53 1.15412 0.00002 0.00114 -0.00061 0.00053 1.15465 D54 -1.98637 0.00002 0.00158 -0.00192 -0.00034 -1.98671 D55 -3.02589 -0.00001 0.00047 -0.00011 0.00036 -3.02554 D56 0.11681 -0.00001 0.00091 -0.00142 -0.00051 0.11629 D57 -0.93573 -0.00001 0.00108 -0.00224 -0.00116 -0.93689 D58 2.20697 0.00000 0.00152 -0.00355 -0.00203 2.20494 D59 -3.13961 0.00001 0.00036 -0.00112 -0.00076 -3.14037 D60 0.00471 0.00001 0.00037 -0.00139 -0.00102 0.00369 D61 0.00093 0.00000 -0.00006 0.00013 0.00007 0.00099 D62 -3.13794 0.00001 -0.00004 -0.00015 -0.00019 -3.13813 D63 3.14086 -0.00001 -0.00040 0.00084 0.00044 3.14131 D64 -0.00321 -0.00001 -0.00029 0.00051 0.00022 -0.00300 D65 0.00035 -0.00001 0.00003 -0.00042 -0.00040 -0.00005 D66 3.13945 0.00000 0.00013 -0.00076 -0.00062 3.13883 D67 -0.00120 0.00001 0.00007 0.00029 0.00036 -0.00084 D68 -3.14127 0.00000 -0.00005 0.00019 0.00014 -3.14113 D69 3.13770 0.00000 0.00006 0.00055 0.00061 3.13831 D70 -0.00237 0.00000 -0.00006 0.00046 0.00039 -0.00197 D71 0.00017 -0.00001 -0.00005 -0.00041 -0.00045 -0.00028 D72 -3.14031 -0.00001 -0.00016 0.00021 0.00005 -3.14026 D73 3.14024 0.00000 0.00007 -0.00031 -0.00024 3.14001 D74 -0.00024 0.00000 -0.00003 0.00031 0.00027 0.00003 D75 0.00107 0.00000 0.00002 0.00011 0.00013 0.00120 D76 -3.14006 0.00000 0.00000 0.00009 0.00009 -3.13997 D77 3.14156 0.00000 0.00012 -0.00050 -0.00038 3.14118 D78 0.00042 0.00000 0.00011 -0.00052 -0.00041 0.00001 D79 -0.00135 0.00000 -0.00001 0.00031 0.00031 -0.00104 D80 -3.14048 0.00000 -0.00011 0.00064 0.00053 -3.13995 D81 3.13979 0.00001 0.00001 0.00033 0.00034 3.14013 D82 0.00066 0.00000 -0.00009 0.00066 0.00057 0.00122 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.203045 0.001800 NO RMS Displacement 0.029500 0.001200 NO Predicted change in Energy=-1.640640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080190 0.062506 -0.173644 2 6 0 0.600293 0.853243 0.778647 3 6 0 1.599849 0.618897 1.898112 4 1 0 2.589334 0.920461 1.510727 5 6 0 1.754109 -0.830623 2.408871 6 1 0 2.250548 -1.477405 1.678150 7 1 0 2.365376 -0.857952 3.318366 8 1 0 0.781944 -1.277214 2.645435 9 14 0 1.248967 1.808804 3.370885 10 6 0 -0.373895 1.329519 4.219002 11 1 0 -0.609917 2.007083 5.048020 12 1 0 -1.202890 1.379021 3.503190 13 1 0 -0.348226 0.309144 4.618219 14 6 0 1.135742 3.601990 2.762314 15 1 0 1.040741 4.285621 3.614288 16 1 0 2.028252 3.901105 2.199807 17 1 0 0.266983 3.762055 2.113546 18 6 0 2.692102 1.685860 4.594363 19 6 0 3.976973 2.129457 4.223998 20 6 0 5.058476 2.050671 5.101466 21 6 0 4.880380 1.522827 6.382249 22 6 0 3.618227 1.077416 6.775353 23 6 0 2.540940 1.159108 5.889616 24 1 0 1.566116 0.806941 6.219325 25 1 0 3.471245 0.666644 7.771287 26 1 0 5.720729 1.461072 7.069097 27 1 0 6.039127 2.401111 4.788831 28 1 0 4.140455 2.547692 3.232085 29 6 0 0.251623 -1.401423 -0.472807 30 1 0 -0.727839 -1.894500 -0.544733 31 1 0 0.731763 -1.530908 -1.453387 32 1 0 0.846073 -1.940638 0.262532 33 1 0 -0.597865 0.560271 -0.870280 34 1 0 0.298657 1.898785 0.688531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342620 0.000000 3 C 2.628898 1.518958 0.000000 4 H 3.141495 2.120552 1.104576 0.000000 5 C 3.204539 2.612342 1.544597 2.137886 0.000000 6 H 3.242055 2.994056 2.205964 2.427461 1.094867 7 H 4.273576 3.534669 2.187290 2.545677 1.096164 8 H 3.199142 2.838440 2.196064 3.063330 1.095678 9 Si 4.120591 2.837881 1.925631 2.458846 2.854332 10 C 4.594220 3.607205 3.128447 4.035196 3.531457 11 H 5.614570 4.585139 4.090482 4.891666 4.539416 12 H 4.110793 3.309237 3.318044 4.308265 3.850183 13 H 4.817293 3.992248 3.360048 4.319661 3.255779 14 C 4.718260 3.431799 3.140236 3.296967 4.489471 15 H 5.753762 4.473932 4.086897 4.259978 5.304514 16 H 4.915593 3.653523 3.323769 3.110287 4.744272 17 H 4.353480 3.217800 3.420875 3.719054 4.836471 18 C 5.673733 4.430418 3.098579 3.178869 3.462497 19 C 6.228680 4.990103 3.652705 3.278575 4.122848 20 C 7.520832 6.324238 4.926820 4.501938 5.144974 21 C 8.255549 7.082926 5.629072 5.416960 5.576739 22 C 7.863605 6.717042 5.298260 5.366520 5.116806 23 C 6.634828 5.475552 4.136373 4.385654 4.085794 24 H 6.605468 5.525933 4.325434 4.819829 4.151688 25 H 8.659455 7.561362 6.164299 6.327464 5.826308 26 H 9.285955 8.133762 6.665583 6.402607 6.534802 27 H 8.099639 6.932415 5.589251 4.983910 5.871089 28 H 5.853280 4.628527 3.457516 2.831419 4.217267 29 C 1.503987 2.602158 3.394210 3.845835 3.299598 30 H 2.149533 3.326463 4.207468 4.811710 4.001959 31 H 2.145054 3.268553 4.075264 4.271504 4.056184 32 H 2.188473 2.851764 3.129620 3.575310 2.581364 33 H 1.092168 2.059217 3.535163 3.994642 4.268396 34 H 2.040341 1.091907 2.189589 2.623037 3.539432 6 7 8 9 10 6 H 0.000000 7 H 1.757048 0.000000 8 H 1.769891 1.770840 0.000000 9 Si 3.829841 2.891490 3.204355 0.000000 10 C 4.606784 3.619362 3.256860 1.892802 0.000000 11 H 5.628494 4.478002 4.300732 2.511483 1.096389 12 H 4.839027 4.215535 3.425040 2.492754 1.096390 13 H 4.311541 3.227285 2.772308 2.521080 1.095992 14 C 5.312104 4.659643 4.893410 1.897022 3.092744 15 H 6.198768 5.319640 5.652502 2.497444 3.332478 16 H 5.408319 4.900353 5.344797 2.521197 4.057156 17 H 5.619256 5.215296 5.093361 2.521980 3.280382 18 C 4.324987 2.864594 4.028254 1.895957 3.109375 19 C 4.740394 3.513122 4.930058 2.876219 4.423796 20 C 5.661349 4.346530 5.949423 4.191154 5.550627 21 C 6.168140 4.623930 6.212985 4.726231 5.685456 22 C 5.863372 4.155242 5.535793 4.211736 4.747159 23 C 4.977145 3.272717 4.422040 2.904360 3.363964 24 H 5.129225 3.438931 4.210857 3.036103 2.835140 25 H 6.573688 4.834857 6.106168 5.060295 5.276668 26 H 7.052596 5.541142 7.173464 5.813291 6.729397 27 H 6.250804 5.126422 6.764775 5.030609 6.526857 28 H 4.710400 3.841454 5.123833 2.987629 4.778840 29 C 2.937361 4.374507 3.165454 5.106292 5.464649 30 H 3.739781 5.056277 3.582967 5.740581 5.763050 31 H 3.480818 5.088338 4.106972 5.890227 6.448296 32 H 2.047220 3.580309 2.474363 4.886972 5.275975 33 H 4.331290 5.323243 4.200057 4.791357 5.151961 34 H 4.023416 4.334393 3.761649 2.847140 3.638767 11 12 13 14 15 11 H 0.000000 12 H 1.769908 0.000000 13 H 1.770934 1.765893 0.000000 14 C 3.288693 3.310542 4.060711 0.000000 15 H 3.157847 3.673492 4.330066 1.096465 0.000000 16 H 4.319673 4.301162 4.939489 1.096567 1.767424 17 H 3.529875 3.125778 4.309810 1.096022 1.767781 18 C 3.348481 4.056572 3.337591 3.074120 3.232073 19 C 4.661925 5.283342 4.709171 3.518162 3.693541 20 C 5.668813 6.496946 5.700778 4.823491 4.832069 21 C 5.670806 6.731704 5.650057 5.607955 5.480644 22 C 4.661026 5.834482 4.579980 5.351699 5.189252 23 C 3.369755 4.445183 3.268970 4.209782 4.147625 24 H 2.747256 3.920722 2.544808 4.466368 4.377608 25 H 5.086142 6.369590 4.965682 6.257846 6.023702 26 H 6.667831 7.788384 6.645747 6.644848 6.466534 27 H 6.665750 7.425924 6.723370 5.439858 5.469441 28 H 5.114286 5.476371 5.203914 3.218778 3.574172 29 C 6.545203 5.065080 5.404109 6.023438 7.047660 30 H 6.820200 5.227552 5.626386 6.679887 7.656319 31 H 7.522351 6.064506 6.435570 6.654470 7.720674 32 H 6.372229 5.071515 5.045779 6.087162 7.073788 33 H 6.092592 4.490395 5.499909 5.045115 6.055957 34 H 4.454479 3.232199 4.288107 2.811085 3.848082 16 17 18 19 20 16 H 0.000000 17 H 1.768854 0.000000 18 C 3.328950 4.043049 0.000000 19 C 3.321686 4.569837 1.408844 0.000000 20 C 4.585410 5.900416 2.447441 1.394922 0.000000 21 C 5.593179 6.672286 2.830490 2.417062 1.396690 22 C 5.606858 6.338025 2.446350 2.782966 2.413181 23 C 4.625590 5.119074 1.406413 2.403758 2.784611 24 H 5.093520 5.222822 2.163526 3.397441 3.872086 25 H 6.601920 7.201312 3.426180 3.870251 3.400409 26 H 6.580131 7.719803 3.917578 3.403236 2.158189 27 H 5.004012 6.505917 3.428115 2.155298 1.087301 28 H 2.712697 4.210652 2.167091 1.088825 2.141116 29 C 6.198071 5.775029 6.415876 6.957393 8.129902 30 H 6.979798 6.328723 7.136195 7.814619 8.995853 31 H 6.673341 6.399570 7.125012 7.494155 8.632163 32 H 6.267101 6.023480 5.943406 6.485478 7.555804 33 H 5.242433 4.461233 6.477126 7.024468 8.359261 34 H 3.047088 2.345943 4.585787 5.107127 6.492530 21 22 23 24 25 21 C 0.000000 22 C 1.394974 0.000000 23 C 2.418256 1.397051 0.000000 24 H 3.394611 2.143241 1.087663 0.000000 25 H 2.155954 1.087300 2.156079 2.461257 0.000000 26 H 1.087088 2.157312 3.404911 4.290782 2.486839 27 H 2.157095 3.399882 3.871900 4.959387 4.300865 28 H 3.394314 3.871586 3.398395 4.310573 4.958885 29 C 8.773165 8.367466 7.230333 7.168639 9.088892 30 H 9.545329 9.016885 7.836471 7.636261 9.661674 31 H 9.377287 9.102042 8.026767 8.064253 9.870593 32 H 8.106921 7.694824 6.644176 6.599321 8.370834 33 H 9.139850 8.746346 7.477091 7.416614 9.552259 34 H 7.317920 6.981661 5.711938 5.778257 7.858048 26 27 28 29 30 26 H 0.000000 27 H 2.486899 0.000000 28 H 4.289600 2.459654 0.000000 29 C 9.746041 8.697085 6.666690 0.000000 30 H 10.526837 9.627616 7.595901 1.098928 0.000000 31 H 10.318646 9.088133 7.085747 1.099471 1.757352 32 H 9.036771 8.142848 6.310017 1.088507 1.769464 33 H 10.186746 8.914252 6.575023 2.174364 2.479672 34 H 8.384634 7.072325 4.652973 3.498898 4.118694 31 32 33 34 31 H 0.000000 32 H 1.767858 0.000000 33 H 2.545772 3.102059 0.000000 34 H 4.066716 3.901578 2.241710 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0999665 0.3126693 0.2961329 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.9682096297 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000481 -0.001985 0.002179 Rot= 1.000000 -0.000140 -0.000356 -0.000515 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) = -796.931997922 A.U. after 10 cycles NFock= 10 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 -0.002657235 -0.000446786 0.002187773 2 6 0.003523857 0.001900215 -0.002942335 3 6 -0.001148391 -0.003619843 -0.000033514 4 1 -0.000375881 0.002640776 0.000925642 5 6 0.000030390 0.000059413 -0.000161591 6 1 -0.000038863 -0.000067470 -0.000192820 7 1 -0.000044250 -0.000043435 0.000008927 8 1 -0.000047450 0.000009347 0.000057619 9 14 -0.000091639 -0.000201096 0.000144494 10 6 0.000108444 -0.000004175 0.000106013 11 1 -0.000021705 -0.000007148 -0.000016270 12 1 -0.000006876 -0.000006566 -0.000021006 13 1 0.000028391 -0.000014335 -0.000064725 14 6 -0.000027342 0.000048336 -0.000023930 15 1 0.000009986 -0.000021975 0.000008464 16 1 0.000022746 -0.000004948 0.000014480 17 1 -0.000004709 0.000016173 -0.000012872 18 6 0.000094875 0.000197855 -0.000249667 19 6 -0.000121281 -0.000116233 0.000102660 20 6 0.000072516 -0.000036209 0.000104324 21 6 0.000059682 0.000073439 -0.000028609 22 6 -0.000046695 -0.000013066 -0.000042636 23 6 -0.000067639 -0.000051080 0.000084604 24 1 0.000033437 -0.000007627 0.000014232 25 1 -0.000014837 -0.000002803 -0.000001690 26 1 -0.000010302 -0.000021778 0.000004143 27 1 -0.000027171 0.000019200 -0.000051560 28 1 0.000037178 0.000059811 -0.000026932 29 6 -0.000182178 -0.000140110 -0.000458772 30 1 0.000204930 0.000022303 0.000188332 31 1 0.000059409 -0.000135993 0.000037760 32 1 0.000316844 -0.000137361 0.000357808 33 1 0.000200801 0.000096034 0.000006771 34 1 0.000130959 -0.000042864 -0.000025118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619843 RMS 0.000768265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174464 RMS 0.000322379 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= 3.15D-06 DEPred=-1.64D-05 R=-1.92D-01 Trust test=-1.92D-01 RLast= 2.32D-01 DXMaxT set to 5.20D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00079 0.00089 0.00100 0.00140 0.00272 Eigenvalues --- 0.00320 0.00835 0.01439 0.01868 0.02000 Eigenvalues --- 0.02082 0.02131 0.02146 0.02165 0.02231 Eigenvalues --- 0.02309 0.02434 0.02510 0.02936 0.03113 Eigenvalues --- 0.03183 0.03644 0.04277 0.04800 0.05025 Eigenvalues --- 0.05267 0.05359 0.05452 0.05601 0.05712 Eigenvalues --- 0.06949 0.07113 0.08577 0.09703 0.12458 Eigenvalues --- 0.12999 0.13152 0.13853 0.14728 0.14941 Eigenvalues --- 0.15275 0.15905 0.15963 0.15976 0.16004 Eigenvalues --- 0.16006 0.16019 0.16037 0.16117 0.16194 Eigenvalues --- 0.16407 0.16525 0.16665 0.16991 0.17603 Eigenvalues --- 0.18412 0.19121 0.19768 0.19994 0.20155 Eigenvalues --- 0.20548 0.22000 0.22034 0.23530 0.28285 Eigenvalues --- 0.30222 0.32903 0.33693 0.33808 0.33840 Eigenvalues --- 0.33950 0.34051 0.34085 0.34092 0.34100 Eigenvalues --- 0.34154 0.34275 0.34422 0.34573 0.34634 Eigenvalues --- 0.34739 0.34943 0.35053 0.35124 0.35129 Eigenvalues --- 0.35140 0.35153 0.41351 0.41404 0.44254 Eigenvalues --- 0.45560 0.46116 0.46343 0.51819 0.67208 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.71762859D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42597 0.53398 0.04005 Iteration 1 RMS(Cart)= 0.01493193 RMS(Int)= 0.00035951 Iteration 2 RMS(Cart)= 0.00037341 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000063 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 2.53718 -0.00041 -0.00028 0.00011 -0.00017 2.53701 R2 2.84212 0.00040 0.00046 0.00054 0.00100 2.84313 R3 2.06390 -0.00009 -0.00010 -0.00013 -0.00024 2.06366 R4 2.87041 -0.00040 -0.00027 -0.00003 -0.00030 2.87011 R5 2.06341 -0.00008 -0.00010 -0.00007 -0.00017 2.06324 R6 2.08735 0.00006 0.00003 0.00014 0.00016 2.08751 R7 2.91887 -0.00006 0.00018 0.00002 0.00020 2.91906 R8 3.63892 -0.00004 -0.00015 0.00001 -0.00014 3.63878 R9 2.06900 0.00015 0.00003 -0.00021 -0.00018 2.06882 R10 2.07145 -0.00002 -0.00001 0.00003 0.00001 2.07146 R11 2.07053 0.00005 0.00010 0.00000 0.00009 2.07063 R12 3.57688 -0.00009 -0.00044 0.00019 -0.00024 3.57663 R13 3.58485 0.00005 0.00020 -0.00009 0.00011 3.58496 R14 3.58284 -0.00005 -0.00025 0.00027 0.00002 3.58286 R15 2.07187 -0.00001 -0.00004 -0.00003 -0.00007 2.07181 R16 2.07188 0.00002 0.00003 0.00005 0.00008 2.07196 R17 2.07112 -0.00002 -0.00009 0.00009 0.00000 2.07112 R18 2.07202 -0.00001 0.00001 -0.00004 -0.00003 2.07199 R19 2.07221 0.00002 0.00009 -0.00006 0.00003 2.07224 R20 2.07118 0.00001 -0.00003 0.00002 0.00000 2.07118 R21 2.66233 -0.00007 -0.00028 0.00002 -0.00025 2.66208 R22 2.65774 0.00009 0.00029 0.00001 0.00030 2.65803 R23 2.63602 0.00006 0.00022 -0.00010 0.00013 2.63615 R24 2.05758 0.00005 0.00009 -0.00003 0.00006 2.05764 R25 2.63936 -0.00004 -0.00014 0.00000 -0.00014 2.63922 R26 2.05470 0.00000 -0.00001 0.00001 -0.00001 2.05469 R27 2.63612 0.00004 0.00011 0.00001 0.00012 2.63624 R28 2.05430 0.00000 0.00000 -0.00001 -0.00002 2.05428 R29 2.64004 -0.00004 -0.00014 0.00005 -0.00010 2.63994 R30 2.05470 0.00000 0.00001 0.00000 0.00001 2.05471 R31 2.05538 -0.00002 -0.00004 -0.00001 -0.00005 2.05534 R32 2.07667 -0.00020 -0.00007 0.00003 -0.00003 2.07664 R33 2.07770 0.00001 -0.00027 -0.00027 -0.00054 2.07716 R34 2.05698 0.00048 0.00064 0.00002 0.00066 2.05764 A1 2.30527 -0.00100 -0.00040 -0.00219 -0.00259 2.30268 A2 2.00919 0.00038 0.00027 0.00038 0.00065 2.00985 A3 1.96872 0.00062 0.00013 0.00180 0.00193 1.97065 A4 2.32786 -0.00129 -0.00127 -0.00146 -0.00273 2.32512 A5 1.98056 0.00078 0.00075 0.00085 0.00160 1.98216 A6 1.97180 0.00059 0.00060 0.00063 0.00123 1.97303 A7 1.86387 0.00003 0.00091 0.00030 0.00121 1.86508 A8 2.04228 -0.00032 -0.00116 -0.00037 -0.00154 2.04075 A9 1.92669 0.00015 0.00047 0.00085 0.00132 1.92801 A10 1.85742 0.00082 0.00011 -0.00021 -0.00010 1.85732 A11 1.83668 -0.00086 0.00054 -0.00003 0.00051 1.83719 A12 1.92323 0.00013 -0.00065 -0.00052 -0.00116 1.92207 A13 1.95948 -0.00009 0.00044 0.00016 0.00059 1.96007 A14 1.93206 0.00011 0.00061 -0.00016 0.00046 1.93251 A15 1.94474 -0.00004 -0.00023 -0.00054 -0.00077 1.94397 A16 1.86103 0.00005 0.00000 -0.00007 -0.00007 1.86096 A17 1.88139 0.00003 -0.00024 0.00006 -0.00017 1.88122 A18 1.88124 -0.00005 -0.00064 0.00060 -0.00005 1.88119 A19 1.92033 -0.00005 -0.00028 -0.00015 -0.00042 1.91991 A20 1.92797 0.00001 -0.00070 0.00101 0.00031 1.92828 A21 1.89102 0.00003 0.00045 -0.00045 0.00001 1.89103 A22 1.90914 0.00007 0.00121 -0.00015 0.00106 1.91020 A23 1.92521 -0.00002 -0.00005 -0.00047 -0.00053 1.92469 A24 1.88993 -0.00004 -0.00065 0.00021 -0.00044 1.88949 A25 1.94646 0.00005 0.00042 0.00032 0.00074 1.94720 A26 1.92230 -0.00002 -0.00088 0.00098 0.00010 1.92240 A27 1.95938 -0.00007 0.00006 -0.00092 -0.00086 1.95851 A28 1.87863 -0.00001 0.00005 -0.00009 -0.00004 1.87859 A29 1.88071 0.00004 0.00047 -0.00016 0.00031 1.88102 A30 1.87293 0.00002 -0.00012 -0.00013 -0.00025 1.87268 A31 1.92331 -0.00003 0.00030 -0.00048 -0.00018 1.92313 A32 1.95393 -0.00003 -0.00166 0.00110 -0.00056 1.95337 A33 1.95546 0.00004 0.00159 -0.00107 0.00052 1.95598 A34 1.87448 0.00001 -0.00019 0.00011 -0.00008 1.87440 A35 1.87571 0.00001 0.00006 0.00013 0.00019 1.87590 A36 1.87724 0.00000 -0.00012 0.00024 0.00012 1.87736 A37 2.09916 0.00020 0.00156 -0.00042 0.00114 2.10030 A38 2.13741 -0.00017 -0.00146 0.00060 -0.00086 2.13656 A39 2.04661 -0.00004 -0.00010 -0.00019 -0.00028 2.04632 A40 2.12227 0.00004 0.00005 0.00019 0.00024 2.12251 A41 2.09136 0.00002 0.00029 -0.00021 0.00007 2.09143 A42 2.06956 -0.00006 -0.00034 0.00003 -0.00031 2.06925 A43 2.09362 0.00000 0.00005 -0.00001 0.00004 2.09366 A44 2.09462 -0.00006 -0.00043 0.00009 -0.00035 2.09427 A45 2.09495 0.00006 0.00038 -0.00008 0.00030 2.09526 A46 2.08801 -0.00003 -0.00009 -0.00010 -0.00019 2.08781 A47 2.09704 0.00004 0.00022 -0.00001 0.00021 2.09725 A48 2.09814 -0.00001 -0.00013 0.00011 -0.00002 2.09812 A49 2.09481 0.00003 0.00005 0.00007 0.00012 2.09493 A50 2.09562 0.00000 -0.00003 0.00009 0.00006 2.09568 A51 2.09276 -0.00003 -0.00002 -0.00016 -0.00018 2.09258 A52 2.12106 0.00000 0.00003 0.00004 0.00008 2.12114 A53 2.09067 0.00003 -0.00004 0.00028 0.00024 2.09092 A54 2.07144 -0.00003 0.00000 -0.00032 -0.00032 2.07113 A55 1.92641 0.00007 0.00161 0.00043 0.00205 1.92846 A56 1.91964 0.00026 -0.00075 0.00101 0.00026 1.91991 A57 1.99331 -0.00026 -0.00047 -0.00148 -0.00194 1.99136 A58 1.85252 0.00001 0.00017 0.00083 0.00100 1.85352 A59 1.88462 -0.00001 -0.00010 -0.00077 -0.00086 1.88375 A60 1.88144 -0.00006 -0.00047 0.00010 -0.00036 1.88107 D1 0.04727 -0.00058 -0.00634 0.00346 -0.00288 0.04439 D2 3.09824 0.00053 -0.00499 0.00382 -0.00117 3.09707 D3 -3.09520 -0.00052 -0.00339 0.00057 -0.00282 -3.09803 D4 -0.04423 0.00059 -0.00204 0.00092 -0.00112 -0.04535 D5 2.22360 -0.00014 -0.05202 -0.00248 -0.05451 2.16909 D6 -2.02129 0.00007 -0.05130 -0.00060 -0.05191 -2.07319 D7 0.09653 0.00001 -0.05279 -0.00075 -0.05354 0.04299 D8 -0.91713 -0.00021 -0.05492 0.00036 -0.05456 -0.97169 D9 1.12117 0.00001 -0.05420 0.00224 -0.05196 1.06921 D10 -3.04420 -0.00006 -0.05569 0.00209 -0.05359 -3.09779 D11 1.65806 0.00217 0.00000 0.00000 0.00000 1.65806 D12 -0.41947 0.00130 -0.00010 0.00028 0.00018 -0.41928 D13 -2.63737 0.00125 0.00136 0.00055 0.00191 -2.63545 D14 -1.39325 0.00106 -0.00135 -0.00036 -0.00171 -1.39497 D15 2.81241 0.00018 -0.00145 -0.00008 -0.00153 2.81088 D16 0.59451 0.00014 0.00001 0.00019 0.00020 0.59471 D17 1.23138 0.00006 0.00089 0.00378 0.00466 1.23604 D18 -2.97429 0.00013 0.00160 0.00368 0.00528 -2.96901 D19 -0.88098 0.00012 0.00105 0.00397 0.00502 -0.87596 D20 -0.84960 -0.00040 0.00036 0.00379 0.00414 -0.84546 D21 1.22791 -0.00032 0.00107 0.00369 0.00476 1.23267 D22 -2.96195 -0.00034 0.00051 0.00398 0.00450 -2.95746 D23 -2.83222 0.00011 -0.00002 0.00418 0.00415 -2.82806 D24 -0.75470 0.00019 0.00069 0.00408 0.00477 -0.74993 D25 1.33862 0.00017 0.00013 0.00437 0.00451 1.34312 D26 1.20594 0.00008 -0.00702 0.00859 0.00157 1.20751 D27 -0.90366 0.00003 -0.00790 0.00822 0.00032 -0.90334 D28 -2.97121 0.00005 -0.00698 0.00765 0.00067 -2.97054 D29 -3.07227 -0.00027 -0.00544 0.00932 0.00388 -3.06839 D30 1.10131 -0.00033 -0.00632 0.00895 0.00263 1.10395 D31 -0.96624 -0.00030 -0.00540 0.00838 0.00298 -0.96325 D32 -1.07644 0.00029 -0.00533 0.00883 0.00350 -1.07294 D33 3.09715 0.00023 -0.00620 0.00845 0.00225 3.09940 D34 1.02960 0.00025 -0.00528 0.00788 0.00260 1.03220 D35 -3.11802 -0.00001 -0.00237 -0.00210 -0.00447 -3.12250 D36 -1.03335 0.00000 -0.00261 -0.00136 -0.00398 -1.03733 D37 1.05253 -0.00004 -0.00332 -0.00147 -0.00479 1.04774 D38 -0.99715 0.00002 -0.00264 -0.00103 -0.00368 -1.00083 D39 1.08752 0.00002 -0.00288 -0.00030 -0.00318 1.08434 D40 -3.10979 -0.00001 -0.00359 -0.00040 -0.00399 -3.11378 D41 1.07983 0.00000 -0.00273 -0.00116 -0.00388 1.07595 D42 -3.11868 0.00001 -0.00297 -0.00042 -0.00339 -3.12207 D43 -1.03280 -0.00003 -0.00367 -0.00052 -0.00420 -1.03700 D44 -3.03875 0.00000 -0.00333 0.00045 -0.00289 -3.04163 D45 -0.95378 -0.00002 -0.00445 0.00098 -0.00347 -0.95725 D46 1.15693 -0.00001 -0.00466 0.00131 -0.00334 1.15358 D47 1.12819 0.00001 -0.00333 0.00008 -0.00325 1.12494 D48 -3.07003 -0.00001 -0.00444 0.00061 -0.00383 -3.07386 D49 -0.95933 0.00000 -0.00465 0.00095 -0.00370 -0.96303 D50 -0.97053 0.00002 -0.00358 0.00062 -0.00296 -0.97349 D51 1.11444 -0.00001 -0.00470 0.00115 -0.00355 1.11089 D52 -3.05804 0.00000 -0.00490 0.00149 -0.00342 -3.06146 D53 1.15465 0.00002 0.00001 0.00444 0.00446 1.15910 D54 -1.98671 0.00003 0.00064 0.00473 0.00537 -1.98134 D55 -3.02554 -0.00004 -0.00007 0.00370 0.00362 -3.02191 D56 0.11629 -0.00002 0.00055 0.00399 0.00454 0.12083 D57 -0.93689 0.00001 0.00097 0.00336 0.00433 -0.93256 D58 2.20494 0.00003 0.00159 0.00365 0.00524 2.21019 D59 -3.14037 0.00001 0.00054 0.00027 0.00080 -3.13957 D60 0.00369 0.00003 0.00069 0.00054 0.00122 0.00492 D61 0.00099 0.00000 -0.00005 -0.00001 -0.00006 0.00093 D62 -3.13813 0.00001 0.00010 0.00026 0.00036 -3.13777 D63 3.14131 -0.00002 -0.00037 -0.00055 -0.00092 3.14039 D64 -0.00300 -0.00001 -0.00021 -0.00055 -0.00076 -0.00376 D65 -0.00005 0.00000 0.00024 -0.00027 -0.00003 -0.00008 D66 3.13883 0.00001 0.00040 -0.00027 0.00012 3.13895 D67 -0.00084 0.00000 -0.00019 0.00033 0.00014 -0.00070 D68 -3.14113 0.00000 -0.00009 0.00014 0.00005 -3.14108 D69 3.13831 -0.00001 -0.00033 0.00006 -0.00027 3.13804 D70 -0.00197 -0.00001 -0.00024 -0.00012 -0.00036 -0.00234 D71 -0.00028 0.00000 0.00025 -0.00037 -0.00012 -0.00040 D72 -3.14026 -0.00001 -0.00007 -0.00028 -0.00036 -3.14061 D73 3.14001 0.00000 0.00016 -0.00019 -0.00003 3.13997 D74 0.00003 -0.00001 -0.00017 -0.00010 -0.00027 -0.00024 D75 0.00120 0.00000 -0.00007 0.00010 0.00003 0.00123 D76 -3.13997 -0.00001 -0.00005 0.00007 0.00001 -3.13996 D77 3.14118 0.00001 0.00025 0.00001 0.00026 3.14144 D78 0.00001 0.00001 0.00027 -0.00002 0.00025 0.00025 D79 -0.00104 0.00000 -0.00018 0.00022 0.00005 -0.00099 D80 -3.13995 -0.00001 -0.00034 0.00023 -0.00011 -3.14006 D81 3.14013 0.00000 -0.00019 0.00026 0.00007 3.14020 D82 0.00122 0.00000 -0.00035 0.00026 -0.00009 0.00113 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.117954 0.001800 NO RMS Displacement 0.014938 0.001200 NO Predicted change in Energy=-1.551709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081911 0.061865 -0.174557 2 6 0 0.600857 0.855892 0.775497 3 6 0 1.598617 0.621298 1.896295 4 1 0 2.589824 0.919572 1.510521 5 6 0 1.747566 -0.828505 2.408141 6 1 0 2.246972 -1.476659 1.680808 7 1 0 2.353037 -0.857159 3.321471 8 1 0 0.772879 -1.272869 2.638674 9 14 0 1.248823 1.811293 3.369160 10 6 0 -0.373673 1.331841 4.217597 11 1 0 -0.607855 2.006097 5.049780 12 1 0 -1.203604 1.385333 3.503093 13 1 0 -0.348684 0.309615 4.612085 14 6 0 1.137754 3.604964 2.761439 15 1 0 1.040418 4.287883 3.613702 16 1 0 2.032472 3.903898 2.202323 17 1 0 0.271331 3.766083 2.109815 18 6 0 2.691832 1.686883 4.592654 19 6 0 3.976380 2.133840 4.225731 20 6 0 5.057283 2.052709 5.103831 21 6 0 4.878934 1.518805 6.381984 22 6 0 3.616950 1.069849 6.771818 23 6 0 2.540361 1.154042 5.885550 24 1 0 1.565929 0.798832 6.213061 25 1 0 3.469495 0.654297 7.765705 26 1 0 5.718729 1.454829 7.069293 27 1 0 6.037544 2.406084 4.793300 28 1 0 4.140372 2.557136 3.236015 29 6 0 0.257900 -1.403468 -0.466784 30 1 0 -0.715968 -1.912331 -0.482314 31 1 0 0.690095 -1.537841 -1.468461 32 1 0 0.897270 -1.924842 0.243841 33 1 0 -0.596819 0.556095 -0.872855 34 1 0 0.299653 1.901280 0.683249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342530 0.000000 3 C 2.627126 1.518798 0.000000 4 H 3.140824 2.121392 1.104663 0.000000 5 C 3.199608 2.611065 1.544701 2.137965 0.000000 6 H 3.239896 2.995009 2.206405 2.426617 1.094771 7 H 4.269055 3.533647 2.187718 2.548015 1.096170 8 H 3.189548 2.834192 2.195641 3.062812 1.095728 9 Si 4.120693 2.838968 1.925559 2.459266 2.853214 10 C 4.594715 3.608918 3.127818 4.034916 3.527164 11 H 5.616895 4.588404 4.090313 4.892039 4.534450 12 H 4.114513 3.313030 3.319336 4.310147 3.848298 13 H 4.812352 3.989920 3.356285 4.315852 3.247607 14 C 4.721061 3.433601 3.140562 3.299186 4.489135 15 H 5.755768 4.475174 4.087166 4.262576 5.303854 16 H 4.920921 3.657279 3.325258 3.113748 4.745436 17 H 4.356083 3.218416 3.420080 3.719836 4.835132 18 C 5.672625 4.430961 3.098539 3.177848 3.462790 19 C 6.230770 4.993137 3.656202 3.281668 4.128769 20 C 7.521912 6.326656 4.929462 4.503801 5.149987 21 C 8.253626 7.083368 5.629157 5.415742 5.577344 22 C 7.859050 6.715539 5.295809 5.362725 5.112732 23 C 6.630363 5.473866 4.133383 4.381586 4.080612 24 H 6.599021 5.522836 4.320539 4.814231 4.142298 25 H 8.653003 7.558620 6.160459 6.322304 5.819557 26 H 9.283718 8.134077 6.665584 6.401288 6.535296 27 H 8.102131 6.935661 5.593046 4.987296 5.878389 28 H 5.859137 4.634279 3.464511 2.839568 4.227702 29 C 1.504517 2.601075 3.388413 3.839807 3.288599 30 H 2.151459 3.313485 4.175448 4.787414 3.949482 31 H 2.145493 3.282266 4.099863 4.303741 4.080373 32 H 2.187892 2.846577 3.115336 3.543996 2.570827 33 H 1.092043 2.059458 3.534456 3.995909 4.263589 34 H 2.041247 1.091819 2.190238 2.625455 3.538846 6 7 8 9 10 6 H 0.000000 7 H 1.756931 0.000000 8 H 1.769742 1.770855 0.000000 9 Si 3.828506 2.888286 3.205026 0.000000 10 C 4.603342 3.609669 3.254551 1.892674 0.000000 11 H 5.624020 4.466785 4.297846 2.511909 1.096353 12 H 4.839235 4.208497 3.423411 2.492745 1.096432 13 H 4.303556 3.213463 2.767040 2.520303 1.095989 14 C 5.312346 4.658443 4.893001 1.897082 3.093848 15 H 6.198532 5.317878 5.651923 2.497346 3.332046 16 H 5.410026 4.901317 5.345643 2.520835 4.057874 17 H 5.619034 5.213058 5.091393 2.522428 3.283947 18 C 4.322586 2.864059 4.032438 1.895967 3.108705 19 C 4.743752 3.521221 4.938303 2.877033 4.423373 20 C 5.663159 4.353973 5.957566 4.191865 5.549806 21 C 6.164503 4.625159 6.218160 4.726559 5.684137 22 C 5.854907 4.149185 5.537143 4.211395 4.745288 23 C 4.968553 3.264126 4.422228 2.903836 3.362332 24 H 5.116932 3.423906 4.206794 3.035359 2.833378 25 H 6.562127 4.825163 6.105093 5.059607 5.274284 26 H 7.048581 5.542503 7.178590 5.813614 6.727901 27 H 6.255536 5.137180 6.774497 5.031282 6.526035 28 H 4.719654 3.854774 5.134761 2.989158 4.779274 29 C 2.928125 4.363362 3.150576 5.102067 5.461157 30 H 3.694309 5.000097 3.516553 5.706105 5.721100 31 H 3.513617 5.115873 4.116506 5.910284 6.457394 32 H 2.021741 3.568054 2.485108 4.883637 5.292638 33 H 4.329021 5.318957 4.189513 4.793392 5.154054 34 H 4.024630 4.334234 3.758039 2.850112 3.642698 11 12 13 14 15 11 H 0.000000 12 H 1.769889 0.000000 13 H 1.771101 1.765764 0.000000 14 C 3.292420 3.310403 4.061245 0.000000 15 H 3.160011 3.670513 4.330473 1.096452 0.000000 16 H 4.322150 4.302018 4.939203 1.096582 1.767373 17 H 3.537500 3.128038 4.311954 1.096020 1.767893 18 C 3.346461 4.056168 3.337961 3.073686 3.232757 19 C 4.659462 5.283436 4.709909 3.516555 3.692473 20 C 5.665587 6.496649 5.701286 4.822759 4.832359 21 C 5.667193 6.730757 5.650015 5.608640 5.483191 22 C 4.657355 5.832824 4.579154 5.353164 5.193068 23 C 3.366864 4.443745 3.268234 4.211222 4.151154 24 H 2.745187 3.918956 2.543265 4.468938 4.382500 25 H 5.082164 6.367270 4.964133 6.259882 6.028473 26 H 6.663932 7.787252 6.645516 6.645752 6.469459 27 H 6.662364 7.425684 6.723981 5.438172 5.468445 28 H 5.112636 5.477457 5.205434 3.215413 3.570413 29 C 6.542717 5.066886 5.394211 6.023285 7.046573 30 H 6.780106 5.195753 5.569995 6.663240 7.635765 31 H 7.532041 6.070205 6.439348 6.673897 7.738875 32 H 6.388641 5.098396 5.062287 6.080697 7.069258 33 H 6.097559 4.494968 5.496080 5.050983 6.061021 34 H 4.461070 3.236897 4.288297 2.814929 3.851255 16 17 18 19 20 16 H 0.000000 17 H 1.768945 0.000000 18 C 3.326198 4.043066 0.000000 19 C 3.317538 4.568227 1.408711 0.000000 20 C 4.582044 5.899585 2.447547 1.394988 0.000000 21 C 5.591116 6.673207 2.830789 2.417085 1.396617 22 C 5.605594 6.340119 2.446493 2.782774 2.413039 23 C 4.624480 5.121272 1.406571 2.403571 2.784525 24 H 5.093635 5.226584 2.163796 3.397352 3.871970 25 H 6.601224 7.204204 3.426258 3.870064 3.400324 26 H 6.578284 7.720910 3.917868 3.403334 2.158243 27 H 4.999720 6.503837 3.428016 2.155144 1.087297 28 H 2.706571 4.207060 2.167044 1.088858 2.141007 29 C 6.200111 5.776097 6.408761 6.954088 8.124715 30 H 6.970633 6.319674 7.093853 7.781730 8.958627 31 H 6.699937 6.411789 7.151428 7.530255 8.669453 32 H 6.252882 6.021651 5.931036 6.466008 7.533002 33 H 5.251445 4.466993 6.478093 7.028442 8.362385 34 H 3.052986 2.348059 4.588239 5.110928 6.496115 21 22 23 24 25 21 C 0.000000 22 C 1.395040 0.000000 23 C 2.418351 1.396998 0.000000 24 H 3.394540 2.142976 1.087638 0.000000 25 H 2.156055 1.087307 2.155926 2.460723 0.000000 26 H 1.087079 2.157354 3.404958 4.290596 2.486945 27 H 2.157211 3.399903 3.871809 4.959267 4.301026 28 H 3.394220 3.871421 3.398344 4.310707 4.958727 29 C 8.763519 8.354513 7.218216 7.154117 9.073181 30 H 9.497064 8.960470 7.781775 7.575322 9.598724 31 H 9.408451 9.125171 8.046813 8.076689 9.889407 32 H 8.086356 7.679799 6.633864 6.595232 8.357436 33 H 9.140206 8.744187 7.474990 7.412597 9.548260 34 H 7.320634 6.983295 5.713411 5.779071 7.859011 26 27 28 29 30 26 H 0.000000 27 H 2.487303 0.000000 28 H 4.289559 2.459108 0.000000 29 C 9.735655 8.693989 6.668635 0.000000 30 H 10.477112 9.596392 7.575365 1.098910 0.000000 31 H 10.350676 9.130137 7.127787 1.099183 1.757766 32 H 9.014180 8.116459 6.289590 1.088858 1.769179 33 H 10.186833 8.918662 6.582397 2.176080 2.501969 34 H 8.387327 7.076068 4.658099 3.499383 4.115052 31 32 33 34 31 H 0.000000 32 H 1.767674 0.000000 33 H 2.528925 3.103926 0.000000 34 H 4.075519 3.897362 2.243801 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0988297 0.3129406 0.2963747 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.1009477992 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000950 0.001960 -0.002231 Rot= 1.000000 -0.000041 0.000134 0.000118 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) = -796.932012703 A.U. after 10 cycles NFock= 10 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 -0.002354311 -0.000698800 0.002026483 2 6 0.003584134 0.001803036 -0.002934897 3 6 -0.000921896 -0.003660325 -0.000037362 4 1 -0.000450121 0.002688238 0.000948587 5 6 -0.000010182 0.000041511 0.000079370 6 1 0.000066339 -0.000001960 -0.000043091 7 1 -0.000019102 -0.000033951 0.000016138 8 1 0.000008963 -0.000022756 0.000033364 9 14 -0.000008365 -0.000054895 0.000065144 10 6 0.000035245 -0.000028726 0.000033977 11 1 0.000001393 -0.000000944 -0.000006785 12 1 0.000008714 -0.000002519 -0.000011930 13 1 0.000007299 -0.000003325 -0.000026197 14 6 -0.000024378 -0.000000420 -0.000006693 15 1 -0.000001460 -0.000003621 0.000006048 16 1 0.000002361 0.000000746 0.000002534 17 1 -0.000003182 0.000009581 -0.000008012 18 6 0.000028708 0.000068800 -0.000084715 19 6 -0.000062415 -0.000033179 0.000024424 20 6 0.000043198 -0.000025379 0.000042098 21 6 0.000008580 0.000037095 -0.000009965 22 6 -0.000011255 -0.000007460 -0.000019747 23 6 -0.000028208 -0.000031517 0.000036210 24 1 0.000010192 0.000003309 -0.000003521 25 1 0.000000111 0.000000645 -0.000000317 26 1 -0.000004394 -0.000006813 0.000004031 27 1 -0.000014982 0.000013248 -0.000025551 28 1 0.000018635 0.000031533 -0.000020730 29 6 -0.000011447 -0.000016499 -0.000047713 30 1 0.000031971 0.000026686 0.000003749 31 1 0.000006126 -0.000027959 -0.000026778 32 1 -0.000001888 -0.000042856 -0.000003090 33 1 0.000033651 -0.000003394 -0.000012340 34 1 0.000031964 -0.000017127 0.000007278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660325 RMS 0.000750805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255601 RMS 0.000273167 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= -1.48D-05 DEPred=-1.55D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.7500D-01 4.0014D-01 Trust test= 9.53D-01 RLast= 1.33D-01 DXMaxT set to 5.20D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00082 0.00090 0.00101 0.00140 0.00252 Eigenvalues --- 0.00322 0.00858 0.01435 0.01902 0.02000 Eigenvalues --- 0.02082 0.02131 0.02146 0.02166 0.02232 Eigenvalues --- 0.02309 0.02467 0.02519 0.02933 0.03113 Eigenvalues --- 0.03167 0.03651 0.04344 0.04806 0.05056 Eigenvalues --- 0.05267 0.05385 0.05454 0.05606 0.05714 Eigenvalues --- 0.06948 0.07132 0.08576 0.09734 0.12975 Eigenvalues --- 0.13068 0.13262 0.13844 0.14709 0.14947 Eigenvalues --- 0.15226 0.15930 0.15948 0.15972 0.16003 Eigenvalues --- 0.16004 0.16018 0.16042 0.16147 0.16256 Eigenvalues --- 0.16398 0.16603 0.16709 0.17057 0.17775 Eigenvalues --- 0.18387 0.19108 0.19791 0.20106 0.20157 Eigenvalues --- 0.20499 0.22001 0.22027 0.23581 0.28386 Eigenvalues --- 0.30953 0.32727 0.33789 0.33833 0.33902 Eigenvalues --- 0.33960 0.34050 0.34081 0.34088 0.34102 Eigenvalues --- 0.34164 0.34271 0.34428 0.34639 0.34655 Eigenvalues --- 0.34741 0.34938 0.35043 0.35123 0.35129 Eigenvalues --- 0.35138 0.35153 0.41348 0.41403 0.44270 Eigenvalues --- 0.45561 0.46116 0.46350 0.53751 0.68627 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.93748252D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93582 0.02749 -0.01996 0.05665 Iteration 1 RMS(Cart)= 0.00252410 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 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 2.53701 -0.00003 -0.00002 -0.00008 -0.00010 2.53692 R2 2.84313 0.00007 0.00004 0.00019 0.00024 2.84336 R3 2.06366 -0.00001 0.00000 -0.00004 -0.00003 2.06363 R4 2.87011 0.00002 -0.00010 -0.00003 -0.00013 2.86998 R5 2.06324 -0.00003 -0.00002 -0.00005 -0.00007 2.06317 R6 2.08751 -0.00001 0.00001 -0.00002 -0.00001 2.08750 R7 2.91906 0.00005 0.00007 0.00016 0.00023 2.91929 R8 3.63878 -0.00004 -0.00014 -0.00005 -0.00018 3.63859 R9 2.06882 0.00006 0.00004 0.00019 0.00024 2.06905 R10 2.07146 0.00000 0.00000 0.00001 0.00001 2.07147 R11 2.07063 0.00001 -0.00001 0.00002 0.00001 2.07064 R12 3.57663 -0.00005 -0.00005 -0.00021 -0.00026 3.57637 R13 3.58496 0.00002 0.00003 0.00006 0.00008 3.58505 R14 3.58286 -0.00004 -0.00002 -0.00019 -0.00020 3.58265 R15 2.07181 0.00000 -0.00001 -0.00002 -0.00003 2.07178 R16 2.07196 0.00000 0.00001 0.00003 0.00004 2.07199 R17 2.07112 -0.00001 0.00000 -0.00003 -0.00004 2.07108 R18 2.07199 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07224 0.00001 0.00001 0.00001 0.00002 2.07227 R20 2.07118 0.00001 0.00000 0.00001 0.00000 2.07118 R21 2.66208 -0.00002 -0.00004 -0.00006 -0.00010 2.66198 R22 2.65803 0.00003 0.00005 0.00005 0.00010 2.65813 R23 2.63615 0.00003 0.00003 0.00004 0.00007 2.63622 R24 2.05764 0.00003 0.00001 0.00009 0.00010 2.05774 R25 2.63922 -0.00001 -0.00002 -0.00001 -0.00003 2.63919 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63624 0.00001 0.00002 0.00002 0.00004 2.63628 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63994 -0.00002 -0.00002 -0.00002 -0.00004 2.63990 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05534 -0.00001 0.00000 -0.00003 -0.00003 2.05531 R32 2.07664 -0.00004 -0.00005 -0.00008 -0.00012 2.07652 R33 2.07716 0.00003 0.00002 0.00006 0.00008 2.07723 R34 2.05764 0.00002 0.00007 0.00005 0.00011 2.05776 A1 2.30268 0.00012 0.00035 0.00003 0.00038 2.30306 A2 2.00985 -0.00006 -0.00016 0.00001 -0.00015 2.00970 A3 1.97065 -0.00007 -0.00018 -0.00005 -0.00023 1.97043 A4 2.32512 0.00013 0.00019 -0.00005 0.00015 2.32527 A5 1.98216 0.00004 -0.00007 0.00017 0.00010 1.98227 A6 1.97303 -0.00009 -0.00022 -0.00017 -0.00039 1.97264 A7 1.86508 -0.00004 -0.00037 -0.00018 -0.00056 1.86452 A8 2.04075 0.00032 0.00006 0.00031 0.00037 2.04111 A9 1.92801 -0.00027 0.00023 0.00050 0.00073 1.92874 A10 1.85732 0.00073 -0.00027 -0.00025 -0.00052 1.85680 A11 1.83719 -0.00077 0.00019 -0.00002 0.00017 1.83736 A12 1.92207 -0.00004 0.00014 -0.00041 -0.00027 1.92180 A13 1.96007 -0.00005 -0.00026 -0.00022 -0.00048 1.95959 A14 1.93251 0.00005 0.00009 0.00024 0.00033 1.93284 A15 1.94397 0.00004 0.00013 0.00020 0.00034 1.94430 A16 1.86096 -0.00001 -0.00009 -0.00001 -0.00011 1.86085 A17 1.88122 0.00002 0.00017 0.00008 0.00026 1.88148 A18 1.88119 -0.00005 -0.00004 -0.00032 -0.00035 1.88084 A19 1.91991 -0.00002 -0.00018 -0.00017 -0.00034 1.91956 A20 1.92828 0.00000 0.00001 0.00023 0.00024 1.92851 A21 1.89103 0.00000 -0.00001 -0.00017 -0.00018 1.89085 A22 1.91020 0.00002 0.00024 0.00012 0.00036 1.91055 A23 1.92469 0.00000 0.00002 0.00005 0.00007 1.92475 A24 1.88949 -0.00001 -0.00009 -0.00005 -0.00014 1.88935 A25 1.94720 0.00000 0.00018 0.00013 0.00031 1.94751 A26 1.92240 -0.00002 -0.00011 -0.00029 -0.00040 1.92200 A27 1.95851 -0.00001 -0.00012 -0.00001 -0.00013 1.95838 A28 1.87859 0.00001 0.00001 0.00001 0.00002 1.87860 A29 1.88102 0.00002 0.00007 0.00019 0.00026 1.88128 A30 1.87268 0.00001 -0.00002 -0.00003 -0.00005 1.87263 A31 1.92313 -0.00001 0.00003 -0.00011 -0.00008 1.92305 A32 1.95337 -0.00001 -0.00023 -0.00001 -0.00024 1.95313 A33 1.95598 0.00002 0.00022 0.00010 0.00032 1.95630 A34 1.87440 0.00000 -0.00002 -0.00006 -0.00009 1.87431 A35 1.87590 0.00000 -0.00001 0.00007 0.00006 1.87596 A36 1.87736 -0.00001 0.00000 0.00001 0.00001 1.87737 A37 2.10030 0.00006 0.00023 0.00015 0.00038 2.10069 A38 2.13656 -0.00006 -0.00021 -0.00014 -0.00035 2.13620 A39 2.04632 0.00000 -0.00002 -0.00001 -0.00003 2.04630 A40 2.12251 0.00000 0.00001 0.00003 0.00004 2.12255 A41 2.09143 0.00002 0.00003 0.00009 0.00012 2.09155 A42 2.06925 -0.00002 -0.00004 -0.00012 -0.00016 2.06908 A43 2.09366 0.00000 0.00001 -0.00001 0.00000 2.09365 A44 2.09427 -0.00003 -0.00005 -0.00016 -0.00021 2.09406 A45 2.09526 0.00003 0.00004 0.00018 0.00022 2.09548 A46 2.08781 0.00000 -0.00001 -0.00003 -0.00004 2.08777 A47 2.09725 0.00001 0.00003 0.00008 0.00011 2.09736 A48 2.09812 -0.00001 -0.00001 -0.00005 -0.00007 2.09805 A49 2.09493 0.00001 0.00001 0.00004 0.00005 2.09498 A50 2.09568 0.00000 -0.00001 0.00001 0.00000 2.09568 A51 2.09258 -0.00001 0.00000 -0.00005 -0.00005 2.09253 A52 2.12114 -0.00001 0.00000 -0.00002 -0.00002 2.12112 A53 2.09092 0.00000 0.00000 0.00003 0.00003 2.09094 A54 2.07113 0.00000 -0.00001 0.00000 -0.00001 2.07112 A55 1.92846 -0.00004 -0.00023 -0.00024 -0.00047 1.92798 A56 1.91991 0.00004 0.00006 0.00032 0.00038 1.92029 A57 1.99136 0.00006 0.00024 0.00010 0.00033 1.99170 A58 1.85352 -0.00001 0.00001 -0.00006 -0.00005 1.85347 A59 1.88375 -0.00002 -0.00011 -0.00011 -0.00022 1.88353 A60 1.88107 -0.00003 0.00002 -0.00002 0.00000 1.88108 D1 0.04439 -0.00056 0.00157 0.00053 0.00210 0.04649 D2 3.09707 0.00057 0.00028 -0.00028 0.00000 3.09706 D3 -3.09803 -0.00054 0.00125 0.00112 0.00237 -3.09566 D4 -0.04535 0.00059 -0.00005 0.00031 0.00026 -0.04509 D5 2.16909 0.00001 -0.00038 0.00302 0.00264 2.17173 D6 -2.07319 -0.00001 -0.00046 0.00299 0.00253 -2.07066 D7 0.04299 0.00002 -0.00022 0.00328 0.00305 0.04604 D8 -0.97169 -0.00001 -0.00006 0.00244 0.00238 -0.96931 D9 1.06921 -0.00002 -0.00014 0.00241 0.00227 1.07148 D10 -3.09779 0.00001 0.00010 0.00270 0.00279 -3.09500 D11 1.65806 0.00226 0.00000 0.00000 0.00000 1.65806 D12 -0.41928 0.00115 0.00059 0.00027 0.00086 -0.41843 D13 -2.63545 0.00119 0.00013 0.00013 0.00026 -2.63519 D14 -1.39497 0.00112 0.00129 0.00080 0.00208 -1.39288 D15 2.81088 0.00002 0.00187 0.00106 0.00294 2.81382 D16 0.59471 0.00005 0.00142 0.00092 0.00234 0.59705 D17 1.23604 0.00029 0.00173 -0.00148 0.00024 1.23629 D18 -2.96901 0.00028 0.00149 -0.00148 0.00001 -2.96900 D19 -0.87596 0.00028 0.00159 -0.00158 0.00001 -0.87595 D20 -0.84546 -0.00039 0.00237 -0.00125 0.00112 -0.84434 D21 1.23267 -0.00040 0.00214 -0.00125 0.00089 1.23356 D22 -2.95746 -0.00041 0.00224 -0.00135 0.00088 -2.95657 D23 -2.82806 0.00015 0.00222 -0.00090 0.00133 -2.82674 D24 -0.74993 0.00014 0.00199 -0.00089 0.00110 -0.74884 D25 1.34312 0.00013 0.00209 -0.00100 0.00109 1.34422 D26 1.20751 0.00027 -0.00065 0.00310 0.00246 1.20996 D27 -0.90334 0.00026 -0.00083 0.00292 0.00208 -0.90126 D28 -2.97054 0.00026 -0.00073 0.00295 0.00222 -2.96832 D29 -3.06839 -0.00033 -0.00087 0.00311 0.00224 -3.06615 D30 1.10395 -0.00034 -0.00106 0.00293 0.00187 1.10582 D31 -0.96325 -0.00034 -0.00095 0.00296 0.00201 -0.96124 D32 -1.07294 0.00009 -0.00102 0.00262 0.00160 -1.07134 D33 3.09940 0.00008 -0.00121 0.00243 0.00123 3.10063 D34 1.03220 0.00008 -0.00110 0.00247 0.00137 1.03357 D35 -3.12250 0.00000 -0.00073 -0.00129 -0.00202 -3.12451 D36 -1.03733 0.00000 -0.00068 -0.00139 -0.00206 -1.03939 D37 1.04774 -0.00002 -0.00086 -0.00162 -0.00249 1.04525 D38 -1.00083 0.00000 -0.00068 -0.00103 -0.00172 -1.00255 D39 1.08434 0.00000 -0.00063 -0.00113 -0.00176 1.08257 D40 -3.11378 -0.00001 -0.00081 -0.00137 -0.00218 -3.11596 D41 1.07595 0.00001 -0.00063 -0.00100 -0.00162 1.07433 D42 -3.12207 0.00001 -0.00057 -0.00110 -0.00167 -3.12374 D43 -1.03700 -0.00001 -0.00076 -0.00133 -0.00209 -1.03909 D44 -3.04163 0.00000 -0.00030 -0.00042 -0.00071 -3.04234 D45 -0.95725 -0.00001 -0.00045 -0.00058 -0.00103 -0.95828 D46 1.15358 -0.00001 -0.00045 -0.00050 -0.00095 1.15263 D47 1.12494 0.00001 -0.00024 -0.00043 -0.00067 1.12427 D48 -3.07386 0.00000 -0.00039 -0.00059 -0.00098 -3.07485 D49 -0.96303 0.00000 -0.00039 -0.00052 -0.00091 -0.96394 D50 -0.97349 0.00000 -0.00035 -0.00053 -0.00088 -0.97437 D51 1.11089 -0.00001 -0.00051 -0.00068 -0.00119 1.10970 D52 -3.06146 -0.00001 -0.00051 -0.00061 -0.00112 -3.06258 D53 1.15910 0.00000 0.00015 -0.00018 -0.00003 1.15907 D54 -1.98134 0.00001 0.00029 0.00018 0.00047 -1.98087 D55 -3.02191 -0.00002 -0.00006 -0.00046 -0.00052 -3.02243 D56 0.12083 -0.00001 0.00009 -0.00011 -0.00002 0.12081 D57 -0.93256 0.00000 0.00019 -0.00032 -0.00013 -0.93269 D58 2.21019 0.00001 0.00034 0.00003 0.00037 2.21056 D59 -3.13957 0.00001 0.00012 0.00044 0.00056 -3.13901 D60 0.00492 0.00001 0.00011 0.00056 0.00067 0.00558 D61 0.00093 0.00000 -0.00002 0.00010 0.00008 0.00101 D62 -3.13777 0.00000 -0.00003 0.00023 0.00019 -3.13758 D63 3.14039 -0.00001 -0.00011 -0.00030 -0.00041 3.13998 D64 -0.00376 -0.00001 -0.00007 -0.00043 -0.00051 -0.00426 D65 -0.00008 0.00000 0.00003 0.00005 0.00007 -0.00001 D66 3.13895 0.00000 0.00007 -0.00009 -0.00002 3.13893 D67 -0.00070 -0.00001 0.00001 -0.00026 -0.00026 -0.00095 D68 -3.14108 0.00000 -0.00003 0.00001 -0.00002 -3.14109 D69 3.13804 -0.00001 0.00002 -0.00038 -0.00036 3.13767 D70 -0.00234 0.00000 -0.00002 -0.00011 -0.00013 -0.00247 D71 -0.00040 0.00001 0.00001 0.00027 0.00027 -0.00013 D72 -3.14061 0.00000 -0.00004 0.00006 0.00002 -3.14059 D73 3.13997 0.00000 0.00004 0.00000 0.00003 3.14001 D74 -0.00024 0.00000 -0.00001 -0.00021 -0.00022 -0.00046 D75 0.00123 0.00000 0.00000 -0.00012 -0.00012 0.00111 D76 -3.13996 0.00000 0.00000 -0.00005 -0.00006 -3.14002 D77 3.14144 0.00000 0.00005 0.00009 0.00013 3.14158 D78 0.00025 0.00000 0.00004 0.00015 0.00019 0.00044 D79 -0.00099 0.00000 -0.00002 -0.00004 -0.00006 -0.00105 D80 -3.14006 0.00000 -0.00006 0.00010 0.00004 -3.14002 D81 3.14020 0.00000 -0.00001 -0.00010 -0.00012 3.14008 D82 0.00113 0.00000 -0.00005 0.00003 -0.00002 0.00111 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.013449 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-5.520914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084091 0.062651 -0.175905 2 6 0 0.602550 0.856338 0.774625 3 6 0 1.598312 0.621154 1.896979 4 1 0 2.590166 0.918334 1.512038 5 6 0 1.746161 -0.828727 2.409294 6 1 0 2.246905 -1.476692 1.682525 7 1 0 2.350132 -0.857741 3.323611 8 1 0 0.771178 -1.273180 2.638435 9 14 0 1.248392 1.811227 3.369623 10 6 0 -0.373340 1.330426 4.218446 11 1 0 -0.607165 2.003129 5.051963 12 1 0 -1.203557 1.385269 3.504347 13 1 0 -0.348093 0.307392 4.610767 14 6 0 1.136378 3.604916 2.761989 15 1 0 1.038234 4.287636 3.614322 16 1 0 2.031379 3.904359 2.203573 17 1 0 0.270346 3.765795 2.109785 18 6 0 2.691921 1.687596 4.592415 19 6 0 3.976261 2.134858 4.225340 20 6 0 5.057485 2.053503 5.103083 21 6 0 4.879551 1.519314 6.381156 22 6 0 3.617717 1.070002 6.771146 23 6 0 2.540890 1.154251 5.885210 24 1 0 1.566628 0.798787 6.212894 25 1 0 3.470553 0.654164 7.764959 26 1 0 5.719498 1.455130 7.068258 27 1 0 6.037510 2.407191 4.792177 28 1 0 4.140031 2.558742 3.235782 29 6 0 0.256620 -1.403552 -0.466470 30 1 0 -0.719061 -1.908624 -0.486709 31 1 0 0.693474 -1.540360 -1.465838 32 1 0 0.890153 -1.927140 0.247838 33 1 0 -0.591180 0.558086 -0.876671 34 1 0 0.304467 1.902411 0.680472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342478 0.000000 3 C 2.627097 1.518727 0.000000 4 H 3.140344 2.120905 1.104659 0.000000 5 C 3.200045 2.611404 1.544824 2.137671 0.000000 6 H 3.240541 2.995199 2.206269 2.425499 1.094896 7 H 4.269505 3.534040 2.188068 2.548305 1.096174 8 H 3.190148 2.834973 2.195998 3.062715 1.095735 9 Si 4.121151 2.839532 1.925461 2.459316 2.852957 10 C 4.596392 3.610682 3.127249 4.034456 3.525232 11 H 5.619065 4.590660 4.089976 4.891909 4.532245 12 H 4.117233 3.315596 3.319333 4.310413 3.847305 13 H 4.812371 3.990119 3.354338 4.313785 3.243941 14 C 4.720823 3.433550 3.140774 3.300545 4.489256 15 H 5.755581 4.475210 4.087304 4.263835 5.303813 16 H 4.920627 3.657031 3.325806 3.115575 4.746133 17 H 4.355726 3.218377 3.420168 3.721143 4.835015 18 C 5.672574 4.430799 3.098170 3.176608 3.462999 19 C 6.230087 4.992391 3.656119 3.280731 4.129674 20 C 7.521028 6.325757 4.929159 4.502430 5.150594 21 C 8.253082 7.082758 5.628594 5.413942 5.577376 22 C 7.858931 6.715293 5.294995 5.360698 5.112109 23 C 6.630578 5.473937 4.132630 4.379808 4.079925 24 H 6.599740 5.523362 4.319686 4.812481 4.141064 25 H 8.653053 7.558510 6.159510 6.320117 5.818560 26 H 9.283033 8.133358 6.664970 6.399410 6.535239 27 H 8.100735 6.934310 5.592726 4.985999 5.879198 28 H 5.858390 4.633492 3.465109 2.839773 4.229497 29 C 1.504642 2.601363 3.389020 3.840714 3.289251 30 H 2.151181 3.314006 4.177554 4.789328 3.953521 31 H 2.145908 3.282089 4.098709 4.302368 4.078140 32 H 2.188279 2.847450 3.116882 3.547530 2.571216 33 H 1.092025 2.059302 3.534259 3.994580 4.264268 34 H 2.041240 1.091781 2.189873 2.623801 3.539269 6 7 8 9 10 6 H 0.000000 7 H 1.756963 0.000000 8 H 1.770015 1.770635 0.000000 9 Si 3.828021 2.887792 3.205610 0.000000 10 C 4.601793 3.606398 3.253478 1.892535 0.000000 11 H 5.622098 4.462889 4.296410 2.512008 1.096336 12 H 4.838962 4.206241 3.422971 2.492318 1.096451 13 H 4.300183 3.208539 2.764248 2.520064 1.095970 14 C 5.312368 4.658747 4.893307 1.897125 3.094160 15 H 6.198404 5.317941 5.652110 2.497327 3.332057 16 H 5.410514 4.902417 5.346412 2.520703 4.058020 17 H 5.618987 5.213058 5.091324 2.522717 3.285089 18 C 4.321831 2.864512 4.034041 1.895859 3.108577 19 C 4.743403 3.523218 4.940197 2.877196 4.423368 20 C 5.662319 4.355643 5.959340 4.191989 5.549711 21 C 6.163117 4.625682 6.219703 4.726506 5.683824 22 C 5.853106 4.148309 5.538284 4.211114 4.744749 23 C 4.966976 3.262865 4.423330 2.903506 3.361826 24 H 5.115157 3.421392 4.207439 3.034881 2.832656 25 H 6.560020 4.823564 6.105941 5.059226 5.273575 26 H 7.047028 5.542958 7.180033 5.813561 6.727530 27 H 6.254851 5.139380 6.776280 5.031350 6.525916 28 H 4.720303 3.857954 5.137083 2.989694 4.779635 29 C 2.929977 4.364105 3.149953 5.102355 5.460762 30 H 3.699878 5.004282 3.520104 5.707842 5.722714 31 H 3.511324 5.113639 4.113695 5.909548 6.456825 32 H 2.025341 3.568687 2.481285 4.883571 5.289034 33 H 4.329496 5.319610 4.191125 4.794309 5.157924 34 H 4.024365 4.334671 3.759763 2.851463 3.647445 11 12 13 14 15 11 H 0.000000 12 H 1.769901 0.000000 13 H 1.771240 1.765730 0.000000 14 C 3.293880 3.309566 4.061440 0.000000 15 H 3.161190 3.668986 4.330952 1.096454 0.000000 16 H 4.323184 4.301470 4.939093 1.096596 1.767329 17 H 3.540258 3.127955 4.312532 1.096022 1.767937 18 C 3.345850 4.055866 3.338710 3.073481 3.232887 19 C 4.659233 5.283203 4.710437 3.516731 3.693210 20 C 5.665105 6.496395 5.701890 4.823141 4.833441 21 C 5.666117 6.730394 5.650778 5.608872 5.484040 22 C 4.655743 5.832329 4.580007 5.353146 5.193500 23 C 3.365285 4.443283 3.269189 4.211047 4.151266 24 H 2.742914 3.918433 2.544491 4.468581 4.382220 25 H 5.080141 6.366681 4.965000 6.259793 6.028771 26 H 6.662763 7.786850 6.646218 6.646090 6.470471 27 H 6.662016 7.425354 6.724431 5.438501 5.469568 28 H 5.113032 5.477509 5.205998 3.215726 3.571207 29 C 6.542530 5.067250 5.391785 6.023427 7.046517 30 H 6.781682 5.197403 5.570692 6.663019 7.635456 31 H 7.531913 6.071308 6.436163 6.674171 7.739020 32 H 6.385028 5.095147 5.055842 6.081548 7.069553 33 H 6.102221 4.500284 5.498537 5.050492 6.060821 34 H 4.466671 3.242814 4.291520 2.814838 3.851648 16 17 18 19 20 16 H 0.000000 17 H 1.768964 0.000000 18 C 3.325195 4.043067 0.000000 19 C 3.316812 4.568297 1.408657 0.000000 20 C 4.581501 5.899872 2.447563 1.395027 0.000000 21 C 5.590414 6.673534 2.830837 2.417100 1.396599 22 C 5.604711 6.340385 2.446506 2.782733 2.413015 23 C 4.623543 5.121461 1.406622 2.403549 2.784534 24 H 5.092665 5.226757 2.163844 3.397321 3.871961 25 H 6.600303 7.204482 3.426264 3.870025 3.400306 26 H 6.577698 7.721327 3.917915 3.403394 2.158291 27 H 4.999147 6.503938 3.427927 2.155044 1.087293 28 H 2.706023 4.207055 2.167111 1.088909 2.140982 29 C 6.201034 5.775763 6.409228 6.954794 8.125236 30 H 6.970890 6.318207 7.096837 7.784549 8.961736 31 H 6.700712 6.412442 7.149540 7.528176 8.666671 32 H 6.255692 6.021671 5.931950 6.468726 7.535621 33 H 5.250072 4.466603 6.478074 7.026965 8.360691 34 H 3.051207 2.348681 4.587961 5.109031 6.494114 21 22 23 24 25 21 C 0.000000 22 C 1.395062 0.000000 23 C 2.418381 1.396975 0.000000 24 H 3.394544 2.142935 1.087621 0.000000 25 H 2.156077 1.087309 2.155879 2.460640 0.000000 26 H 1.087078 2.157332 3.404949 4.290543 2.486904 27 H 2.157324 3.399969 3.871812 4.959252 4.301139 28 H 3.394212 3.871428 3.398428 4.310806 4.958736 29 C 8.763824 8.354552 7.218315 7.154042 9.073035 30 H 9.500673 8.964169 7.785232 7.578861 9.602644 31 H 9.405327 9.122122 8.044363 8.074463 9.886138 32 H 8.087702 7.679585 6.633239 6.593193 8.356357 33 H 9.139415 8.744483 7.475848 7.414580 9.549066 34 H 7.319560 6.983327 5.714073 5.780894 7.859528 26 27 28 29 30 26 H 0.000000 27 H 2.487588 0.000000 28 H 4.289586 2.458812 0.000000 29 C 9.735873 8.694470 6.669882 0.000000 30 H 10.480811 9.599174 7.577933 1.098845 0.000000 31 H 10.347206 9.127137 7.126474 1.099225 1.757717 32 H 9.015567 8.119896 6.293858 1.088919 1.769031 33 H 10.185835 8.915972 6.580217 2.176018 2.500617 34 H 8.386086 7.073097 4.655313 3.499594 4.115083 31 32 33 34 31 H 0.000000 32 H 1.767758 0.000000 33 H 2.530006 3.104065 0.000000 34 H 4.075616 3.898161 2.243676 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0986942 0.3129287 0.2964001 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0978296863 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000155 0.000010 0.000141 Rot= 1.000000 -0.000022 -0.000040 -0.000066 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) = -796.932013322 A.U. after 7 cycles NFock= 7 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 -0.002361973 -0.000767395 0.001944589 2 6 0.003699180 0.001803924 -0.002927310 3 6 -0.000887821 -0.003750212 0.000028351 4 1 -0.000448090 0.002724878 0.000964334 5 6 0.000001370 0.000000437 -0.000012702 6 1 -0.000001276 0.000006021 -0.000004251 7 1 -0.000000655 0.000004040 0.000004786 8 1 0.000006272 -0.000006620 0.000002538 9 14 0.000006720 -0.000000270 0.000008314 10 6 -0.000006252 -0.000015281 0.000002970 11 1 0.000000299 -0.000005532 0.000001138 12 1 0.000001262 -0.000004551 0.000002365 13 1 0.000006341 -0.000003001 -0.000002821 14 6 -0.000017756 -0.000009308 -0.000000469 15 1 -0.000005577 -0.000000429 0.000004325 16 1 -0.000004459 0.000001564 0.000001210 17 1 -0.000004567 -0.000000554 0.000000153 18 6 0.000010712 0.000017198 -0.000017793 19 6 -0.000018399 -0.000006760 -0.000003530 20 6 0.000010097 0.000005225 0.000021610 21 6 0.000004468 0.000005686 -0.000012423 22 6 -0.000004413 -0.000000031 -0.000005641 23 6 -0.000002687 -0.000007566 0.000012424 24 1 0.000000978 -0.000003239 -0.000004268 25 1 0.000005145 0.000000279 0.000000020 26 1 0.000000029 0.000001144 -0.000000012 27 1 -0.000004039 0.000007156 -0.000005757 28 1 0.000001276 0.000004951 0.000001063 29 6 0.000004592 0.000004482 0.000002607 30 1 0.000002682 -0.000001321 -0.000004200 31 1 0.000001934 0.000001135 -0.000004759 32 1 0.000003730 0.000001830 -0.000002551 33 1 -0.000002824 -0.000007776 -0.000001579 34 1 0.000003701 -0.000000103 0.000007269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750212 RMS 0.000759704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281379 RMS 0.000275060 Search for a local minimum. Step number 6 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 6 DE= -6.19D-07 DEPred=-5.52D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.27D-02 DXMaxT set to 5.20D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00090 0.00101 0.00138 0.00225 Eigenvalues --- 0.00325 0.00886 0.01415 0.01901 0.02002 Eigenvalues --- 0.02082 0.02133 0.02145 0.02176 0.02233 Eigenvalues --- 0.02309 0.02471 0.02525 0.02940 0.03126 Eigenvalues --- 0.03154 0.03652 0.04350 0.04811 0.05056 Eigenvalues --- 0.05267 0.05386 0.05500 0.05607 0.05693 Eigenvalues --- 0.06964 0.07135 0.08633 0.09747 0.12974 Eigenvalues --- 0.13005 0.13149 0.13836 0.14675 0.14951 Eigenvalues --- 0.15208 0.15856 0.15934 0.15967 0.16002 Eigenvalues --- 0.16004 0.16018 0.16045 0.16117 0.16271 Eigenvalues --- 0.16422 0.16547 0.16786 0.17121 0.17680 Eigenvalues --- 0.18415 0.19084 0.19790 0.20104 0.20149 Eigenvalues --- 0.20445 0.22000 0.22026 0.23565 0.28439 Eigenvalues --- 0.30968 0.32988 0.33797 0.33824 0.33888 Eigenvalues --- 0.33994 0.34050 0.34086 0.34101 0.34113 Eigenvalues --- 0.34167 0.34268 0.34470 0.34651 0.34662 Eigenvalues --- 0.34738 0.34946 0.35052 0.35124 0.35129 Eigenvalues --- 0.35138 0.35153 0.41350 0.41403 0.44214 Eigenvalues --- 0.45563 0.46104 0.46343 0.53448 0.68239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.28720610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20099 -0.16970 -0.00943 -0.01347 -0.00839 Iteration 1 RMS(Cart)= 0.00127982 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53692 -0.00001 -0.00001 0.00000 -0.00002 2.53690 R2 2.84336 0.00000 0.00005 -0.00004 0.00001 2.84337 R3 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R4 2.86998 0.00001 -0.00001 0.00001 -0.00001 2.86997 R5 2.06317 0.00000 -0.00001 0.00000 -0.00002 2.06315 R6 2.08750 -0.00001 0.00000 -0.00002 -0.00002 2.08748 R7 2.91929 0.00000 0.00004 -0.00001 0.00002 2.91932 R8 3.63859 -0.00001 -0.00002 -0.00006 -0.00008 3.63851 R9 2.06905 0.00000 0.00004 -0.00003 0.00000 2.06906 R10 2.07147 0.00000 0.00000 0.00001 0.00001 2.07148 R11 2.07064 0.00000 0.00000 -0.00001 0.00000 2.07064 R12 3.57637 0.00000 -0.00004 0.00002 -0.00002 3.57635 R13 3.58505 0.00000 0.00001 -0.00002 -0.00001 3.58504 R14 3.58265 0.00000 -0.00003 0.00002 -0.00001 3.58264 R15 2.07178 0.00000 -0.00001 0.00000 0.00000 2.07177 R16 2.07199 0.00000 0.00001 0.00000 0.00000 2.07200 R17 2.07108 0.00000 0.00000 -0.00001 -0.00002 2.07107 R18 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07227 0.00000 0.00000 0.00001 0.00001 2.07227 R20 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R21 2.66198 -0.00001 -0.00001 -0.00002 -0.00003 2.66195 R22 2.65813 0.00001 0.00001 0.00001 0.00003 2.65816 R23 2.63622 0.00001 0.00001 0.00002 0.00003 2.63625 R24 2.05774 0.00000 0.00002 -0.00001 0.00001 2.05775 R25 2.63919 -0.00001 0.00000 -0.00002 -0.00003 2.63916 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63628 0.00000 0.00001 0.00000 0.00001 2.63629 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63990 0.00000 0.00000 0.00000 -0.00001 2.63989 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05531 0.00000 -0.00001 0.00000 0.00000 2.05530 R32 2.07652 0.00000 -0.00002 0.00001 -0.00001 2.07651 R33 2.07723 0.00000 0.00001 0.00001 0.00001 2.07725 R34 2.05776 0.00000 0.00001 -0.00001 0.00000 2.05776 A1 2.30306 0.00000 -0.00002 0.00002 0.00000 2.30306 A2 2.00970 0.00001 0.00000 0.00005 0.00004 2.00974 A3 1.97043 -0.00001 0.00002 -0.00006 -0.00005 1.97038 A4 2.32527 0.00003 -0.00002 0.00005 0.00003 2.32530 A5 1.98227 0.00008 0.00004 0.00003 0.00007 1.98234 A6 1.97264 -0.00003 -0.00004 -0.00008 -0.00012 1.97252 A7 1.86452 -0.00002 -0.00006 -0.00002 -0.00009 1.86443 A8 2.04111 0.00024 0.00007 -0.00010 -0.00004 2.04108 A9 1.92874 -0.00027 0.00013 0.00016 0.00029 1.92903 A10 1.85680 0.00075 -0.00008 0.00000 -0.00008 1.85672 A11 1.83736 -0.00080 0.00001 -0.00001 0.00000 1.83736 A12 1.92180 0.00003 -0.00008 -0.00002 -0.00010 1.92170 A13 1.95959 -0.00001 -0.00006 -0.00002 -0.00008 1.95951 A14 1.93284 0.00000 0.00005 -0.00005 0.00000 1.93284 A15 1.94430 0.00001 0.00004 0.00003 0.00007 1.94437 A16 1.86085 0.00001 -0.00001 0.00006 0.00005 1.86090 A17 1.88148 0.00000 0.00003 -0.00001 0.00002 1.88150 A18 1.88084 0.00000 -0.00005 -0.00001 -0.00006 1.88078 A19 1.91956 0.00000 -0.00005 0.00002 -0.00003 1.91953 A20 1.92851 0.00000 0.00007 0.00000 0.00007 1.92858 A21 1.89085 0.00000 -0.00005 -0.00014 -0.00019 1.89067 A22 1.91055 0.00000 0.00003 -0.00001 0.00002 1.91057 A23 1.92475 0.00000 0.00000 0.00000 0.00000 1.92476 A24 1.88935 0.00001 -0.00001 0.00014 0.00013 1.88948 A25 1.94751 0.00000 0.00004 -0.00004 0.00001 1.94752 A26 1.92200 0.00000 -0.00004 0.00002 -0.00002 1.92198 A27 1.95838 -0.00001 -0.00003 -0.00002 -0.00005 1.95833 A28 1.87860 0.00000 0.00000 -0.00001 -0.00001 1.87859 A29 1.88128 0.00000 0.00004 0.00001 0.00005 1.88132 A30 1.87263 0.00000 -0.00001 0.00004 0.00003 1.87266 A31 1.92305 0.00000 -0.00003 0.00005 0.00002 1.92307 A32 1.95313 0.00000 0.00002 -0.00004 -0.00003 1.95311 A33 1.95630 0.00000 0.00000 0.00001 0.00001 1.95632 A34 1.87431 0.00000 -0.00001 0.00000 -0.00001 1.87430 A35 1.87596 0.00000 0.00002 0.00000 0.00002 1.87598 A36 1.87737 0.00000 0.00001 -0.00001 -0.00001 1.87736 A37 2.10069 0.00002 0.00003 0.00007 0.00009 2.10078 A38 2.13620 -0.00002 -0.00002 -0.00006 -0.00008 2.13612 A39 2.04630 0.00000 -0.00001 -0.00001 -0.00001 2.04628 A40 2.12255 0.00000 0.00001 0.00001 0.00002 2.12257 A41 2.09155 0.00000 0.00001 0.00001 0.00003 2.09158 A42 2.06908 0.00000 -0.00002 -0.00002 -0.00005 2.06904 A43 2.09365 0.00000 0.00000 0.00000 -0.00001 2.09365 A44 2.09406 0.00000 -0.00003 -0.00002 -0.00005 2.09401 A45 2.09548 0.00001 0.00003 0.00002 0.00005 2.09553 A46 2.08777 0.00000 -0.00001 0.00000 -0.00001 2.08777 A47 2.09736 0.00000 0.00002 0.00001 0.00003 2.09738 A48 2.09805 0.00000 -0.00001 -0.00001 -0.00002 2.09803 A49 2.09498 0.00000 0.00001 0.00000 0.00001 2.09499 A50 2.09568 0.00000 0.00000 -0.00003 -0.00002 2.09565 A51 2.09253 0.00000 -0.00001 0.00002 0.00001 2.09254 A52 2.12112 0.00000 0.00000 0.00000 -0.00001 2.12112 A53 2.09094 0.00000 0.00001 -0.00003 -0.00001 2.09093 A54 2.07112 0.00000 -0.00001 0.00003 0.00002 2.07114 A55 1.92798 0.00000 -0.00007 0.00001 -0.00006 1.92793 A56 1.92029 0.00000 0.00010 -0.00004 0.00006 1.92035 A57 1.99170 0.00000 0.00001 0.00000 0.00001 1.99171 A58 1.85347 0.00000 0.00001 -0.00002 -0.00002 1.85345 A59 1.88353 0.00000 -0.00005 0.00003 -0.00001 1.88352 A60 1.88108 0.00000 0.00000 0.00001 0.00001 1.88109 D1 0.04649 -0.00058 0.00035 0.00000 0.00035 0.04684 D2 3.09706 0.00058 0.00009 -0.00003 0.00006 3.09712 D3 -3.09566 -0.00058 0.00035 -0.00010 0.00025 -3.09541 D4 -0.04509 0.00058 0.00009 -0.00014 -0.00004 -0.04514 D5 2.17173 0.00000 0.00088 -0.00010 0.00078 2.17251 D6 -2.07066 0.00000 0.00090 -0.00014 0.00076 -2.06990 D7 0.04604 0.00000 0.00099 -0.00015 0.00084 0.04688 D8 -0.96931 0.00000 0.00087 0.00001 0.00088 -0.96843 D9 1.07148 0.00000 0.00090 -0.00004 0.00086 1.07234 D10 -3.09500 0.00000 0.00098 -0.00005 0.00093 -3.09407 D11 1.65806 0.00228 0.00000 0.00000 0.00000 1.65806 D12 -0.41843 0.00119 0.00010 0.00009 0.00019 -0.41823 D13 -2.63519 0.00119 0.00004 0.00006 0.00010 -2.63510 D14 -1.39288 0.00112 0.00026 0.00003 0.00029 -1.39260 D15 2.81382 0.00002 0.00036 0.00012 0.00048 2.81429 D16 0.59705 0.00003 0.00029 0.00009 0.00038 0.59743 D17 1.23629 0.00028 -0.00009 0.00003 -0.00006 1.23623 D18 -2.96900 0.00028 -0.00011 0.00007 -0.00004 -2.96904 D19 -0.87595 0.00028 -0.00012 0.00004 -0.00008 -0.87602 D20 -0.84434 -0.00041 0.00001 0.00013 0.00014 -0.84420 D21 1.23356 -0.00040 -0.00001 0.00017 0.00015 1.23371 D22 -2.95657 -0.00041 -0.00002 0.00014 0.00012 -2.95645 D23 -2.82674 0.00013 0.00008 0.00015 0.00023 -2.82650 D24 -0.74884 0.00013 0.00006 0.00019 0.00024 -0.74859 D25 1.34422 0.00013 0.00005 0.00016 0.00021 1.34443 D26 1.20996 0.00024 0.00082 0.00070 0.00153 1.21149 D27 -0.90126 0.00024 0.00077 0.00071 0.00148 -0.89978 D28 -2.96832 0.00023 0.00076 0.00063 0.00140 -2.96692 D29 -3.06615 -0.00034 0.00081 0.00075 0.00156 -3.06459 D30 1.10582 -0.00034 0.00076 0.00076 0.00152 1.10733 D31 -0.96124 -0.00035 0.00076 0.00068 0.00143 -0.95981 D32 -1.07134 0.00012 0.00069 0.00073 0.00142 -1.06992 D33 3.10063 0.00012 0.00064 0.00074 0.00138 3.10200 D34 1.03357 0.00011 0.00063 0.00066 0.00129 1.03486 D35 -3.12451 0.00000 -0.00035 0.00000 -0.00034 -3.12486 D36 -1.03939 0.00000 -0.00034 -0.00002 -0.00036 -1.03976 D37 1.04525 0.00000 -0.00040 0.00003 -0.00037 1.04489 D38 -1.00255 0.00000 -0.00026 0.00000 -0.00026 -1.00281 D39 1.08257 0.00000 -0.00026 -0.00002 -0.00028 1.08229 D40 -3.11596 0.00000 -0.00032 0.00003 -0.00029 -3.11625 D41 1.07433 0.00000 -0.00025 0.00016 -0.00009 1.07423 D42 -3.12374 0.00000 -0.00025 0.00014 -0.00012 -3.12385 D43 -1.03909 0.00001 -0.00031 0.00019 -0.00012 -1.03921 D44 -3.04234 0.00000 -0.00007 0.00021 0.00014 -3.04221 D45 -0.95828 0.00000 -0.00010 0.00021 0.00011 -0.95816 D46 1.15263 0.00000 -0.00007 0.00017 0.00010 1.15273 D47 1.12427 0.00000 -0.00008 0.00020 0.00012 1.12439 D48 -3.07485 0.00000 -0.00010 0.00020 0.00010 -3.07475 D49 -0.96394 0.00000 -0.00008 0.00016 0.00008 -0.96386 D50 -0.97437 0.00000 -0.00009 0.00012 0.00003 -0.97434 D51 1.10970 0.00000 -0.00012 0.00012 0.00001 1.10970 D52 -3.06258 0.00000 -0.00009 0.00008 -0.00001 -3.06259 D53 1.15907 0.00000 0.00008 -0.00082 -0.00074 1.15833 D54 -1.98087 0.00000 0.00016 -0.00065 -0.00049 -1.98136 D55 -3.02243 -0.00001 -0.00001 -0.00088 -0.00089 -3.02333 D56 0.12081 0.00000 0.00007 -0.00071 -0.00064 0.12017 D57 -0.93269 0.00000 0.00002 -0.00081 -0.00079 -0.93348 D58 2.21056 0.00000 0.00011 -0.00065 -0.00054 2.21001 D59 -3.13901 0.00000 0.00010 0.00011 0.00021 -3.13880 D60 0.00558 0.00000 0.00013 0.00007 0.00020 0.00579 D61 0.00101 0.00000 0.00002 -0.00005 -0.00003 0.00099 D62 -3.13758 0.00000 0.00005 -0.00008 -0.00003 -3.13761 D63 3.13998 0.00000 -0.00008 -0.00018 -0.00026 3.13972 D64 -0.00426 0.00000 -0.00010 -0.00009 -0.00019 -0.00446 D65 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D66 3.13893 0.00000 -0.00002 0.00007 0.00005 3.13898 D67 -0.00095 0.00000 -0.00004 0.00014 0.00009 -0.00086 D68 -3.14109 0.00000 0.00000 -0.00004 -0.00004 -3.14113 D69 3.13767 0.00000 -0.00007 0.00017 0.00010 3.13777 D70 -0.00247 0.00000 -0.00002 0.00000 -0.00003 -0.00250 D71 -0.00013 0.00000 0.00004 -0.00016 -0.00012 -0.00025 D72 -3.14059 0.00000 0.00000 -0.00011 -0.00011 -3.14070 D73 3.14001 0.00000 0.00000 0.00001 0.00001 3.14002 D74 -0.00046 0.00000 -0.00004 0.00007 0.00002 -0.00043 D75 0.00111 0.00000 -0.00002 0.00010 0.00008 0.00119 D76 -3.14002 0.00000 -0.00001 0.00006 0.00005 -3.13996 D77 3.14158 0.00000 0.00002 0.00005 0.00007 -3.14154 D78 0.00044 0.00000 0.00003 0.00001 0.00004 0.00049 D79 -0.00105 0.00000 0.00000 -0.00001 -0.00001 -0.00106 D80 -3.14002 0.00000 0.00002 -0.00010 -0.00008 -3.14010 D81 3.14008 0.00000 -0.00001 0.00003 0.00001 3.14010 D82 0.00111 0.00000 0.00001 -0.00006 -0.00005 0.00106 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004933 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-3.974831D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085521 0.063318 -0.176747 2 6 0 0.603654 0.856725 0.774181 3 6 0 1.598208 0.620987 1.897485 4 1 0 2.590574 0.917470 1.513350 5 6 0 1.744746 -0.829010 2.409885 6 1 0 2.245783 -1.477175 1.683494 7 1 0 2.347858 -0.858409 3.324765 8 1 0 0.769330 -1.272957 2.638158 9 14 0 1.248063 1.811094 3.369992 10 6 0 -0.373288 1.329662 4.219164 11 1 0 -0.607102 2.002153 5.052853 12 1 0 -1.203706 1.384394 3.505287 13 1 0 -0.347579 0.306566 4.611267 14 6 0 1.135199 3.604690 2.762257 15 1 0 1.037062 4.287454 3.614558 16 1 0 2.029942 3.904405 2.203566 17 1 0 0.268933 3.765205 2.110272 18 6 0 2.691931 1.687867 4.592416 19 6 0 3.976292 2.134579 4.224808 20 6 0 5.057769 2.053232 5.102269 21 6 0 4.880071 1.519496 6.380549 22 6 0 3.618200 1.070757 6.771090 23 6 0 2.541123 1.155035 5.885464 24 1 0 1.566855 0.799960 6.213543 25 1 0 3.471226 0.655319 7.765098 26 1 0 5.720205 1.455214 7.067414 27 1 0 6.037795 2.406479 4.790872 28 1 0 4.139946 2.558029 3.235042 29 6 0 0.256989 -1.403119 -0.466790 30 1 0 -0.719230 -1.907066 -0.488793 31 1 0 0.695565 -1.540611 -1.465318 32 1 0 0.888552 -1.927326 0.248810 33 1 0 -0.588570 0.559169 -0.878350 34 1 0 0.306665 1.903058 0.679551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342469 0.000000 3 C 2.627100 1.518724 0.000000 4 H 3.140270 2.120828 1.104649 0.000000 5 C 3.199991 2.611383 1.544836 2.137614 0.000000 6 H 3.240424 2.995084 2.206225 2.425315 1.094897 7 H 4.269465 3.534036 2.188085 2.548309 1.096181 8 H 3.190129 2.835032 2.196056 3.062694 1.095734 9 Si 4.121357 2.839774 1.925417 2.459271 2.852831 10 C 4.597627 3.611924 3.127173 4.034328 3.524120 11 H 5.620278 4.591837 4.089910 4.891804 4.531220 12 H 4.118826 3.317216 3.319419 4.310729 3.846093 13 H 4.813712 3.991333 3.354036 4.313123 3.242443 14 C 4.720264 3.433117 3.140810 3.301368 4.489255 15 H 5.755237 4.474984 4.087322 4.264418 5.303796 16 H 4.919412 3.655925 3.325795 3.116486 4.746486 17 H 4.355234 3.218140 3.420286 3.722355 4.834729 18 C 5.672517 4.430645 3.097921 3.175599 3.463419 19 C 6.229118 4.991435 3.655500 3.279265 4.129965 20 C 7.520041 6.324801 4.928542 4.500816 5.150958 21 C 8.252655 7.082258 5.628127 5.412380 5.577807 22 C 7.859211 6.715371 5.294779 5.359416 5.112637 23 C 6.631156 5.474302 4.132587 4.378842 4.080479 24 H 6.600970 5.524277 4.319882 4.811821 4.141619 25 H 8.653692 7.558866 6.159405 6.318910 5.819131 26 H 9.282506 8.132777 6.664455 6.397764 6.535636 27 H 8.099211 6.932924 5.591923 4.984238 5.879436 28 H 5.856813 4.632023 3.464336 2.838347 4.229646 29 C 1.504647 2.601362 3.389052 3.840795 3.289115 30 H 2.151142 3.314162 4.178025 4.789716 3.954202 31 H 2.145963 3.281924 4.098257 4.301823 4.077297 32 H 2.188292 2.847477 3.116992 3.548071 2.570916 33 H 1.092022 2.059319 3.534272 3.994441 4.264257 34 H 2.041273 1.091773 2.189783 2.623517 3.539255 6 7 8 9 10 6 H 0.000000 7 H 1.757003 0.000000 8 H 1.770029 1.770601 0.000000 9 Si 3.827850 2.887532 3.205642 0.000000 10 C 4.600814 3.604475 3.252504 1.892525 0.000000 11 H 5.621144 4.461042 4.295540 2.512004 1.096335 12 H 4.838025 4.204326 3.421447 2.492298 1.096454 13 H 4.298733 3.205875 2.763247 2.520008 1.095961 14 C 5.312483 4.658992 4.892924 1.897121 3.094166 15 H 6.198464 5.318089 5.651832 2.497337 3.332141 16 H 5.410958 4.903321 5.346316 2.520682 4.058011 17 H 5.618952 5.212938 5.090397 2.522725 3.285079 18 C 4.321848 2.865109 4.035096 1.895853 3.108567 19 C 4.743175 3.524182 4.940989 2.877253 4.423434 20 C 5.662072 4.356695 5.960375 4.192048 5.549757 21 C 6.162941 4.626485 6.221051 4.726518 5.683784 22 C 5.853129 4.148808 5.539872 4.211071 4.744611 23 C 4.967123 3.263203 4.424861 2.903449 3.361672 24 H 5.115432 3.421286 4.209087 3.034766 2.832364 25 H 6.560119 4.823888 6.107700 5.059173 5.273393 26 H 7.046780 5.543736 7.181392 5.813573 6.727477 27 H 6.254432 5.140487 6.777105 5.031393 6.525976 28 H 4.719961 3.858974 5.137487 2.989834 4.779818 29 C 2.929933 4.363981 3.149625 5.102381 5.461091 30 H 3.700667 5.004991 3.520757 5.708343 5.723718 31 H 3.510301 5.112765 4.112858 5.909264 6.457109 32 H 2.025593 3.568424 2.480201 4.883319 5.288093 33 H 4.329353 5.319615 4.191230 4.794679 5.159909 34 H 4.024183 4.334665 3.759957 2.851869 3.649655 11 12 13 14 15 11 H 0.000000 12 H 1.769893 0.000000 13 H 1.771262 1.765746 0.000000 14 C 3.294020 3.309424 4.061415 0.000000 15 H 3.161418 3.668888 4.331065 1.096455 0.000000 16 H 4.323310 4.301327 4.939036 1.096600 1.767325 17 H 3.540420 3.127778 4.312452 1.096023 1.767949 18 C 3.345803 4.055851 3.338707 3.073614 3.233055 19 C 4.659474 5.283263 4.710291 3.517398 3.694096 20 C 5.665317 6.496442 5.701728 4.823819 4.834368 21 C 5.666111 6.730359 5.650654 5.609290 5.484616 22 C 4.655429 5.832205 4.579981 5.353209 5.193563 23 C 3.364844 4.443151 3.269263 4.210921 4.151055 24 H 2.741999 3.918191 2.544756 4.468133 4.381554 25 H 5.079665 6.366516 4.965033 6.259731 6.028643 26 H 6.662763 7.786803 6.646055 6.646571 6.471138 27 H 6.662340 7.425410 6.724202 5.439341 5.470750 28 H 5.113502 5.477688 5.205858 3.216758 3.572511 29 C 6.542858 5.067668 5.392141 6.022969 7.046172 30 H 6.782655 5.198183 5.572154 6.662409 7.635059 31 H 7.532242 6.072051 6.436233 6.673814 7.738740 32 H 6.384091 5.094083 5.054634 6.081238 7.069215 33 H 6.104237 4.502851 5.500707 5.049812 6.060446 34 H 4.468843 3.245770 4.293624 2.814193 3.851375 16 17 18 19 20 16 H 0.000000 17 H 1.768964 0.000000 18 C 3.325339 4.043178 0.000000 19 C 3.317527 4.568886 1.408642 0.000000 20 C 4.582254 5.900495 2.447576 1.395043 0.000000 21 C 5.590905 6.673910 2.830853 2.417098 1.396586 22 C 5.604855 6.340415 2.446511 2.782714 2.413001 23 C 4.623496 5.121319 1.406636 2.403538 2.784539 24 H 5.092342 5.226290 2.163845 3.397303 3.871963 25 H 6.600342 7.204383 3.426276 3.870007 3.400285 26 H 6.578267 7.721767 3.917931 3.403407 2.158296 27 H 5.000082 6.504730 3.427914 2.155029 1.087292 28 H 2.707174 4.207983 2.167117 1.088912 2.140970 29 C 6.200321 5.775203 6.409267 6.954108 8.124547 30 H 6.969932 6.317141 7.097764 7.784656 8.962011 31 H 6.699961 6.412374 7.148754 7.526469 8.664740 32 H 6.255632 6.021119 5.932007 6.468522 7.535467 33 H 5.248372 4.466076 6.478034 7.025817 8.359495 34 H 3.049212 2.348612 4.587626 5.107701 6.492762 21 22 23 24 25 21 C 0.000000 22 C 1.395065 0.000000 23 C 2.418392 1.396972 0.000000 24 H 3.394558 2.142944 1.087618 0.000000 25 H 2.156066 1.087310 2.155883 2.460665 0.000000 26 H 1.087079 2.157322 3.404948 4.290544 2.486866 27 H 2.157345 3.399978 3.871816 4.959254 4.301146 28 H 3.394194 3.871412 3.398435 4.310809 4.958720 29 C 8.763597 8.354921 7.218903 7.155149 9.073725 30 H 9.501651 8.965859 7.787010 7.581259 9.604815 31 H 9.403828 9.121374 8.044041 8.074796 9.885696 32 H 8.087709 7.679819 6.633537 6.593651 8.356725 33 H 9.138921 8.744859 7.476578 7.416117 9.549889 34 H 7.318780 6.983254 5.714356 5.781866 7.859789 26 27 28 29 30 26 H 0.000000 27 H 2.487652 0.000000 28 H 4.289580 2.458740 0.000000 29 C 9.735555 8.693317 6.668704 0.000000 30 H 10.481771 9.598902 7.577309 1.098840 0.000000 31 H 10.345506 9.124629 7.124324 1.099233 1.757708 32 H 9.015532 8.119538 6.293453 1.088921 1.769020 33 H 10.185220 8.914109 6.578320 2.175989 2.500229 34 H 8.385211 7.071226 4.653339 3.499625 4.115159 31 32 33 34 31 H 0.000000 32 H 1.767775 0.000000 33 H 2.530338 3.104036 0.000000 34 H 4.075606 3.898201 2.243778 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0985588 0.3129334 0.2964150 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0983894716 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000030 0.000067 0.000013 Rot= 1.000000 -0.000015 -0.000015 -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) = -796.932013368 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 -0.002373684 -0.000778286 0.001939644 2 6 0.003718732 0.001819115 -0.002914846 3 6 -0.000897284 -0.003778428 0.000018639 4 1 -0.000442447 0.002731804 0.000963739 5 6 0.000006415 0.000002326 -0.000007164 6 1 0.000000043 0.000002389 0.000001196 7 1 0.000004218 0.000001891 -0.000000737 8 1 0.000004552 -0.000000535 -0.000001910 9 14 0.000001674 0.000006469 -0.000000164 10 6 -0.000005300 -0.000007746 0.000000138 11 1 -0.000001572 -0.000007076 0.000002966 12 1 0.000000974 -0.000005185 0.000002253 13 1 0.000003780 -0.000005021 0.000001317 14 6 -0.000010338 -0.000005541 0.000001361 15 1 -0.000006093 -0.000000725 0.000003745 16 1 -0.000005132 0.000002079 0.000002394 17 1 -0.000005228 -0.000002520 0.000003470 18 6 0.000004415 0.000001732 -0.000003208 19 6 -0.000005414 0.000003258 -0.000002583 20 6 0.000001640 0.000000478 0.000002098 21 6 0.000001403 0.000008715 -0.000003380 22 6 -0.000004616 -0.000002619 -0.000002608 23 6 0.000001496 -0.000003184 0.000005519 24 1 0.000000856 -0.000002706 -0.000001150 25 1 0.000003936 -0.000001189 -0.000001209 26 1 0.000000733 0.000003673 -0.000000962 27 1 -0.000002333 0.000007331 -0.000000957 28 1 -0.000002615 0.000004905 0.000000909 29 6 0.000004789 0.000001587 0.000003182 30 1 0.000001728 -0.000002812 -0.000003485 31 1 0.000002254 0.000003811 -0.000001974 32 1 0.000004109 0.000002666 -0.000005982 33 1 -0.000001907 -0.000001259 -0.000000662 34 1 -0.000003783 0.000000598 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778428 RMS 0.000762525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286264 RMS 0.000275633 Search for a local minimum. Step number 7 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 6 7 DE= -4.67D-08 DEPred=-3.97D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.31D-03 DXMaxT set to 5.20D-01 ITU= 0 0 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00090 0.00102 0.00135 0.00190 Eigenvalues --- 0.00327 0.00888 0.01375 0.01901 0.02003 Eigenvalues --- 0.02083 0.02134 0.02145 0.02203 0.02233 Eigenvalues --- 0.02312 0.02466 0.02535 0.02942 0.03066 Eigenvalues --- 0.03151 0.03664 0.04364 0.04808 0.05027 Eigenvalues --- 0.05264 0.05380 0.05461 0.05590 0.05684 Eigenvalues --- 0.06980 0.07120 0.08617 0.09744 0.12895 Eigenvalues --- 0.13010 0.13173 0.13818 0.14662 0.14950 Eigenvalues --- 0.15208 0.15784 0.15935 0.15964 0.16004 Eigenvalues --- 0.16008 0.16020 0.16045 0.16122 0.16282 Eigenvalues --- 0.16417 0.16628 0.16787 0.17158 0.17760 Eigenvalues --- 0.18527 0.18950 0.19791 0.20087 0.20248 Eigenvalues --- 0.20464 0.21996 0.22037 0.23532 0.28504 Eigenvalues --- 0.30953 0.33012 0.33803 0.33821 0.33893 Eigenvalues --- 0.34001 0.34052 0.34083 0.34101 0.34120 Eigenvalues --- 0.34183 0.34275 0.34484 0.34650 0.34697 Eigenvalues --- 0.34739 0.35010 0.35076 0.35124 0.35130 Eigenvalues --- 0.35141 0.35154 0.41351 0.41406 0.44099 Eigenvalues --- 0.45573 0.46046 0.46384 0.53401 0.68832 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.23884812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27190 -0.30250 0.02203 0.00170 0.00687 Iteration 1 RMS(Cart)= 0.00038035 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 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 2.53690 0.00000 0.00000 0.00000 0.00000 2.53690 R2 2.84337 0.00000 -0.00001 0.00000 0.00000 2.84337 R3 2.06362 0.00000 0.00000 0.00000 0.00000 2.06363 R4 2.86997 0.00001 0.00000 0.00002 0.00002 2.86999 R5 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R6 2.08748 0.00000 -0.00001 0.00000 0.00000 2.08748 R7 2.91932 0.00000 0.00000 -0.00001 -0.00001 2.91931 R8 3.63851 0.00000 -0.00002 0.00001 0.00000 3.63851 R9 2.06906 0.00000 0.00000 -0.00001 -0.00001 2.06904 R10 2.07148 0.00000 0.00000 0.00000 0.00001 2.07149 R11 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 R12 3.57635 0.00000 0.00000 0.00001 0.00001 3.57637 R13 3.58504 0.00000 0.00000 -0.00001 -0.00001 3.58502 R14 3.58264 0.00000 0.00000 -0.00001 -0.00001 3.58264 R15 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R16 2.07200 0.00000 0.00000 0.00000 0.00000 2.07199 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07106 R18 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07227 0.00000 0.00000 0.00000 0.00000 2.07228 R20 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R21 2.66195 0.00000 -0.00001 0.00000 -0.00001 2.66194 R22 2.65816 0.00000 0.00000 0.00001 0.00001 2.65817 R23 2.63625 0.00000 0.00001 0.00000 0.00001 2.63626 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63916 0.00000 -0.00001 0.00000 -0.00001 2.63916 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63629 0.00000 0.00000 0.00001 0.00001 2.63630 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63989 0.00000 0.00000 -0.00001 -0.00001 2.63988 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 R32 2.07651 0.00000 0.00000 0.00001 0.00001 2.07651 R33 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 R34 2.05776 0.00000 0.00000 0.00000 -0.00001 2.05776 A1 2.30306 0.00001 0.00000 0.00000 0.00001 2.30307 A2 2.00974 0.00000 0.00002 -0.00001 0.00000 2.00974 A3 1.97038 0.00000 -0.00002 0.00001 -0.00001 1.97037 A4 2.32530 0.00003 0.00001 -0.00001 0.00000 2.32530 A5 1.98234 0.00007 0.00001 -0.00001 0.00000 1.98233 A6 1.97252 -0.00002 -0.00002 0.00003 0.00001 1.97253 A7 1.86443 -0.00002 0.00000 0.00000 0.00000 1.86443 A8 2.04108 0.00024 -0.00002 0.00003 0.00001 2.04109 A9 1.92903 -0.00028 0.00005 -0.00001 0.00004 1.92907 A10 1.85672 0.00074 0.00000 0.00003 0.00003 1.85675 A11 1.83736 -0.00080 0.00000 -0.00003 -0.00004 1.83732 A12 1.92170 0.00003 -0.00002 -0.00003 -0.00004 1.92165 A13 1.95951 0.00000 0.00000 0.00003 0.00003 1.95954 A14 1.93284 0.00000 -0.00001 0.00001 0.00000 1.93284 A15 1.94437 0.00000 0.00001 -0.00003 -0.00002 1.94436 A16 1.86090 0.00000 0.00002 -0.00001 0.00001 1.86091 A17 1.88150 0.00000 -0.00001 -0.00001 -0.00001 1.88148 A18 1.88078 0.00000 -0.00001 0.00001 -0.00001 1.88077 A19 1.91953 0.00000 0.00000 -0.00001 -0.00001 1.91953 A20 1.92858 0.00000 0.00000 0.00004 0.00004 1.92862 A21 1.89067 0.00000 -0.00004 -0.00005 -0.00009 1.89058 A22 1.91057 0.00000 0.00000 -0.00001 -0.00001 1.91056 A23 1.92476 0.00000 0.00000 0.00000 0.00000 1.92476 A24 1.88948 0.00000 0.00004 0.00003 0.00006 1.88954 A25 1.94752 0.00000 -0.00001 0.00002 0.00001 1.94752 A26 1.92198 0.00000 0.00000 -0.00001 -0.00002 1.92197 A27 1.95833 0.00000 0.00000 0.00000 -0.00001 1.95833 A28 1.87859 0.00000 0.00000 0.00000 0.00000 1.87859 A29 1.88132 0.00000 0.00001 -0.00001 0.00000 1.88132 A30 1.87266 0.00000 0.00001 0.00001 0.00002 1.87268 A31 1.92307 0.00000 0.00001 0.00000 0.00001 1.92308 A32 1.95311 0.00000 -0.00001 0.00001 0.00000 1.95311 A33 1.95632 0.00000 0.00001 -0.00001 0.00000 1.95632 A34 1.87430 0.00000 0.00000 -0.00001 -0.00001 1.87429 A35 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A36 1.87736 0.00000 0.00000 0.00000 0.00000 1.87736 A37 2.10078 0.00000 0.00002 0.00000 0.00002 2.10080 A38 2.13612 0.00000 -0.00002 -0.00001 -0.00003 2.13609 A39 2.04628 0.00000 0.00000 0.00001 0.00001 2.04629 A40 2.12257 0.00000 0.00000 -0.00001 -0.00001 2.12256 A41 2.09158 0.00000 0.00001 0.00000 0.00001 2.09159 A42 2.06904 0.00000 -0.00001 0.00000 -0.00001 2.06903 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09364 A44 2.09401 0.00000 -0.00001 0.00000 -0.00001 2.09400 A45 2.09553 0.00000 0.00001 0.00000 0.00001 2.09554 A46 2.08777 0.00000 0.00000 0.00001 0.00001 2.08777 A47 2.09738 0.00000 0.00000 0.00000 0.00000 2.09739 A48 2.09803 0.00000 -0.00001 -0.00001 -0.00001 2.09802 A49 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A50 2.09565 0.00000 -0.00001 0.00000 -0.00001 2.09564 A51 2.09254 0.00000 0.00001 0.00001 0.00001 2.09255 A52 2.12112 0.00000 0.00000 -0.00001 -0.00001 2.12111 A53 2.09093 0.00000 -0.00001 0.00000 -0.00001 2.09092 A54 2.07114 0.00000 0.00001 0.00001 0.00001 2.07115 A55 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A56 1.92035 0.00000 -0.00001 -0.00001 -0.00002 1.92033 A57 1.99171 0.00000 0.00000 0.00001 0.00001 1.99172 A58 1.85345 0.00000 -0.00001 0.00000 -0.00001 1.85344 A59 1.88352 0.00000 0.00001 0.00000 0.00001 1.88353 A60 1.88109 0.00000 0.00000 0.00000 0.00000 1.88109 D1 0.04684 -0.00059 -0.00004 -0.00003 -0.00006 0.04678 D2 3.09712 0.00058 -0.00004 0.00002 -0.00002 3.09710 D3 -3.09541 -0.00058 -0.00003 -0.00001 -0.00004 -3.09545 D4 -0.04514 0.00058 -0.00003 0.00004 0.00001 -0.04513 D5 2.17251 0.00000 -0.00002 -0.00013 -0.00015 2.17237 D6 -2.06990 0.00000 -0.00003 -0.00013 -0.00017 -2.07006 D7 0.04688 0.00000 -0.00004 -0.00014 -0.00018 0.04670 D8 -0.96843 0.00000 -0.00002 -0.00015 -0.00017 -0.96860 D9 1.07234 0.00000 -0.00004 -0.00015 -0.00019 1.07215 D10 -3.09407 0.00000 -0.00004 -0.00016 -0.00020 -3.09427 D11 1.65806 0.00229 0.00000 0.00000 0.00000 1.65806 D12 -0.41823 0.00119 0.00002 -0.00006 -0.00004 -0.41827 D13 -2.63510 0.00120 0.00002 -0.00004 -0.00002 -2.63512 D14 -1.39260 0.00112 0.00000 -0.00005 -0.00005 -1.39264 D15 2.81429 0.00002 0.00002 -0.00011 -0.00009 2.81421 D16 0.59743 0.00003 0.00002 -0.00009 -0.00007 0.59736 D17 1.23623 0.00028 -0.00007 -0.00002 -0.00009 1.23613 D18 -2.96904 0.00028 -0.00005 -0.00001 -0.00007 -2.96911 D19 -0.87602 0.00028 -0.00007 -0.00002 -0.00009 -0.87611 D20 -0.84420 -0.00041 -0.00005 -0.00007 -0.00012 -0.84432 D21 1.23371 -0.00041 -0.00003 -0.00005 -0.00009 1.23362 D22 -2.95645 -0.00041 -0.00005 -0.00006 -0.00011 -2.95656 D23 -2.82650 0.00012 -0.00004 -0.00003 -0.00007 -2.82657 D24 -0.74859 0.00012 -0.00002 -0.00002 -0.00004 -0.74863 D25 1.34443 0.00012 -0.00003 -0.00002 -0.00006 1.34437 D26 1.21149 0.00024 0.00024 0.00027 0.00051 1.21200 D27 -0.89978 0.00024 0.00024 0.00026 0.00051 -0.89927 D28 -2.96692 0.00024 0.00022 0.00024 0.00046 -2.96646 D29 -3.06459 -0.00035 0.00026 0.00025 0.00051 -3.06408 D30 1.10733 -0.00034 0.00026 0.00024 0.00050 1.10783 D31 -0.95981 -0.00035 0.00024 0.00021 0.00046 -0.95936 D32 -1.06992 0.00011 0.00025 0.00025 0.00050 -1.06942 D33 3.10200 0.00011 0.00025 0.00025 0.00049 3.10250 D34 1.03486 0.00011 0.00023 0.00022 0.00045 1.03531 D35 -3.12486 0.00000 -0.00001 -0.00004 -0.00006 -3.12491 D36 -1.03976 0.00000 -0.00003 -0.00004 -0.00007 -1.03983 D37 1.04489 0.00000 -0.00001 -0.00004 -0.00005 1.04483 D38 -1.00281 0.00000 -0.00001 -0.00001 -0.00002 -1.00283 D39 1.08229 0.00000 -0.00002 -0.00001 -0.00003 1.08226 D40 -3.11625 0.00000 -0.00001 -0.00001 -0.00002 -3.11627 D41 1.07423 0.00000 0.00003 0.00002 0.00005 1.07428 D42 -3.12385 0.00000 0.00002 0.00002 0.00004 -3.12381 D43 -1.03921 0.00000 0.00003 0.00002 0.00005 -1.03916 D44 -3.04221 0.00000 0.00005 0.00004 0.00008 -3.04212 D45 -0.95816 0.00000 0.00004 0.00004 0.00008 -0.95808 D46 1.15273 0.00000 0.00003 0.00005 0.00008 1.15281 D47 1.12439 0.00000 0.00004 0.00003 0.00008 1.12447 D48 -3.07475 0.00000 0.00004 0.00003 0.00007 -3.07468 D49 -0.96386 0.00000 0.00003 0.00004 0.00007 -0.96379 D50 -0.97434 0.00000 0.00002 0.00002 0.00004 -0.97430 D51 1.10970 0.00000 0.00002 0.00002 0.00004 1.10974 D52 -3.06259 0.00000 0.00001 0.00003 0.00003 -3.06256 D53 1.15833 0.00000 -0.00024 0.00014 -0.00010 1.15823 D54 -1.98136 0.00000 -0.00019 0.00018 -0.00001 -1.98137 D55 -3.02333 0.00000 -0.00026 0.00010 -0.00016 -3.02348 D56 0.12017 0.00000 -0.00021 0.00014 -0.00007 0.12010 D57 -0.93348 0.00000 -0.00024 0.00011 -0.00013 -0.93361 D58 2.21001 0.00000 -0.00019 0.00015 -0.00004 2.20997 D59 -3.13880 0.00000 0.00004 0.00004 0.00008 -3.13872 D60 0.00579 0.00000 0.00003 0.00005 0.00008 0.00587 D61 0.00099 0.00000 -0.00001 0.00001 0.00000 0.00098 D62 -3.13761 0.00000 -0.00002 0.00001 0.00000 -3.13761 D63 3.13972 0.00000 -0.00005 -0.00003 -0.00008 3.13964 D64 -0.00446 0.00000 -0.00003 -0.00005 -0.00008 -0.00454 D65 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 D66 3.13898 0.00000 0.00002 -0.00001 0.00000 3.13899 D67 -0.00086 0.00000 0.00003 -0.00005 -0.00002 -0.00088 D68 -3.14113 0.00000 -0.00001 0.00002 0.00001 -3.14112 D69 3.13777 0.00000 0.00004 -0.00006 -0.00002 3.13775 D70 -0.00250 0.00000 0.00000 0.00001 0.00001 -0.00249 D71 -0.00025 0.00000 -0.00004 0.00008 0.00005 -0.00020 D72 -3.14070 0.00000 -0.00003 0.00003 0.00000 -3.14070 D73 3.14002 0.00000 0.00000 0.00001 0.00002 3.14004 D74 -0.00043 0.00000 0.00001 -0.00004 -0.00003 -0.00046 D75 0.00119 0.00000 0.00002 -0.00007 -0.00005 0.00115 D76 -3.13996 0.00000 0.00002 -0.00005 -0.00003 -3.13999 D77 -3.14154 0.00000 0.00001 -0.00002 0.00000 -3.14154 D78 0.00049 0.00000 0.00001 0.00001 0.00002 0.00050 D79 -0.00106 0.00000 0.00000 0.00003 0.00002 -0.00104 D80 -3.14010 0.00000 -0.00002 0.00005 0.00002 -3.14007 D81 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D82 0.00106 0.00000 -0.00002 0.00002 0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-7.709230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3425 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5046 -DE/DX = 0.0 ! ! R3 R(1,33) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5448 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9254 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8925 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8971 -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) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -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) 1.096 -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) 1.395 -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) 1.397 -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) 1.0992 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.9559 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.1497 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.8944 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.2299 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.5796 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 113.0172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.824 -DE/DX = 0.0 ! ! A8 A(2,3,5) 116.9451 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 110.5254 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.3823 -DE/DX = 0.0007 ! ! A11 A(4,3,9) 105.2729 -DE/DX = -0.0008 ! ! A12 A(5,3,9) 110.1051 -DE/DX = 0.0 ! ! A13 A(3,5,6) 112.2718 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.7438 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4043 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.6218 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.8018 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7605 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9812 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.4996 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.3272 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4677 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2805 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.2592 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5846 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1214 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2041 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6354 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7919 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2956 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1838 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9048 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.0888 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3894 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4855 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.565 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3658 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3908 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2434 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6141 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8385 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5471 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9571 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9778 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0651 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6202 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1713 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2085 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0342 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0721 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8937 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.531 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8014 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6675 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.4621 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.0278 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.1164 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.195 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9176 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7786 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 2.6839 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) 177.4518 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) -177.3539 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) -2.5861 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 124.4759 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.5964 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.6859 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -55.4869 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 61.4408 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -177.2769 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 95.0001 -DE/DX = 0.0023 ! ! D12 D(1,2,3,5) -23.9629 -DE/DX = 0.0012 ! ! D13 D(1,2,3,9) -150.9798 -DE/DX = 0.0012 ! ! D14 D(34,2,3,4) -79.7899 -DE/DX = 0.0011 ! ! D15 D(34,2,3,5) 161.2471 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 34.2301 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 70.8307 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) -170.1137 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -50.1925 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -48.3691 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 70.6865 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -169.3923 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -161.9468 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -42.8912 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 77.03 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.4132 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -51.5533 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -169.9919 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -175.588 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 63.4454 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -54.9931 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -61.3017 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.7318 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 59.2932 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -179.041 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.5737 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.8675 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.4567 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.0106 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.5481 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.5491 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.9836 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.5424 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -174.3056 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -54.8987 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.0466 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 64.4228 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.1703 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.225 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -55.8256 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.5813 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -175.4734 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.3675 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.5235 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.2238 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.8851 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.4844 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.6245 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8401 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3315 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0565 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7719 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.893 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2553 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0013 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8504 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0493 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9735 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7812 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.143 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0144 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9489 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9097 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0248 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0684 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9066 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9971 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0279 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0609 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9142 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9142 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989848 RMS(Int)= 0.00513405 Iteration 2 RMS(Cart)= 0.00010673 RMS(Int)= 0.00513390 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00513390 Iteration 1 RMS(Cart)= 0.00605750 RMS(Int)= 0.00312782 Iteration 2 RMS(Cart)= 0.00370107 RMS(Int)= 0.00348037 Iteration 3 RMS(Cart)= 0.00225920 RMS(Int)= 0.00397692 Iteration 4 RMS(Cart)= 0.00137826 RMS(Int)= 0.00434974 Iteration 5 RMS(Cart)= 0.00084053 RMS(Int)= 0.00459642 Iteration 6 RMS(Cart)= 0.00051249 RMS(Int)= 0.00475278 Iteration 7 RMS(Cart)= 0.00031243 RMS(Int)= 0.00485009 Iteration 8 RMS(Cart)= 0.00019046 RMS(Int)= 0.00491010 Iteration 9 RMS(Cart)= 0.00011609 RMS(Int)= 0.00494692 Iteration 10 RMS(Cart)= 0.00007076 RMS(Int)= 0.00496946 Iteration 11 RMS(Cart)= 0.00004313 RMS(Int)= 0.00498323 Iteration 12 RMS(Cart)= 0.00002629 RMS(Int)= 0.00499163 Iteration 13 RMS(Cart)= 0.00001602 RMS(Int)= 0.00499676 Iteration 14 RMS(Cart)= 0.00000977 RMS(Int)= 0.00499988 Iteration 15 RMS(Cart)= 0.00000595 RMS(Int)= 0.00500179 Iteration 16 RMS(Cart)= 0.00000363 RMS(Int)= 0.00500295 Iteration 17 RMS(Cart)= 0.00000221 RMS(Int)= 0.00500366 Iteration 18 RMS(Cart)= 0.00000135 RMS(Int)= 0.00500409 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00500435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082175 0.075410 -0.169638 2 6 0 0.634513 0.866711 0.763700 3 6 0 1.622888 0.615521 1.889131 4 1 0 2.611002 0.951139 1.526610 5 6 0 1.768897 -0.835680 2.398247 6 1 0 2.282074 -1.479140 1.676158 7 1 0 2.360170 -0.865837 3.320811 8 1 0 0.792472 -1.284523 2.612222 9 14 0 1.256868 1.802211 3.360541 10 6 0 -0.366481 1.310173 4.199787 11 1 0 -0.609256 1.980473 5.032684 12 1 0 -1.193017 1.360528 3.481098 13 1 0 -0.336846 0.286896 4.591136 14 6 0 1.136635 3.595625 2.753703 15 1 0 1.029429 4.277034 3.606003 16 1 0 2.032765 3.901261 2.200457 17 1 0 0.273197 3.751461 2.096850 18 6 0 2.694301 1.686556 4.591261 19 6 0 3.978108 2.141196 4.231525 20 6 0 5.054929 2.065452 5.115201 21 6 0 4.872951 1.529537 6.391964 22 6 0 3.611509 1.072952 6.774750 23 6 0 2.539123 1.151658 5.882945 24 1 0 1.565074 0.790525 6.205020 25 1 0 3.461232 0.655742 7.767523 26 1 0 5.709438 1.469603 7.083660 27 1 0 6.034640 2.424785 4.809821 28 1 0 4.145014 2.566508 3.243101 29 6 0 0.214094 -1.397851 -0.445717 30 1 0 -0.774033 -1.878648 -0.446034 31 1 0 0.632686 -1.556744 -1.449671 32 1 0 0.844903 -1.929035 0.265389 33 1 0 -0.591434 0.579433 -0.865869 34 1 0 0.344565 1.915714 0.677092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342518 0.000000 3 C 2.627555 1.518741 0.000000 4 H 3.168458 2.120299 1.104731 0.000000 5 C 3.204551 2.618531 1.544831 2.159077 0.000000 6 H 3.265447 3.008330 2.206239 2.456993 1.094899 7 H 4.272990 3.538139 2.188084 2.565828 1.096193 8 H 3.176899 2.840738 2.196046 3.079576 1.095742 9 Si 4.101696 2.829500 1.925423 2.433373 2.854234 10 C 4.562654 3.606292 3.127181 4.017485 3.522793 11 H 5.583144 4.583847 4.089925 4.870538 4.530628 12 H 4.074986 3.311793 3.319445 4.296299 3.843024 13 H 4.783856 3.991114 3.354010 4.303759 3.240848 14 C 4.695714 3.414559 3.140852 3.266929 4.490275 15 H 5.727687 4.457011 4.087361 4.229282 5.305218 16 H 4.905027 3.637015 3.325810 3.080853 4.748406 17 H 4.322824 3.198378 3.420370 3.692196 4.834234 18 C 5.664376 4.423244 3.097829 3.152754 3.468048 19 C 6.230249 4.982946 3.655346 3.256037 4.135615 20 C 7.524499 6.317644 4.928361 4.482461 5.157172 21 C 8.253523 7.076796 5.627952 5.396538 5.583832 22 C 7.853395 6.711018 5.294632 5.344046 5.117800 23 C 6.620322 5.469497 4.132491 4.361539 4.084835 24 H 6.583817 5.520843 4.319822 4.796590 4.144588 25 H 8.646001 7.555685 6.159271 6.305485 5.823870 26 H 9.285483 8.127744 6.664269 6.383565 6.541810 27 H 8.108416 6.925320 5.591728 4.967132 5.885821 28 H 5.861657 4.621726 3.464203 2.812286 4.234925 29 C 1.504699 2.601476 3.389672 3.892685 3.289617 30 H 2.151239 3.314281 4.173620 4.832958 3.955277 31 H 2.146037 3.282095 4.104489 4.365943 4.076442 32 H 2.188333 2.847590 3.117140 3.606270 2.568710 33 H 1.092028 2.059361 3.534762 4.014688 4.269445 34 H 2.042675 1.091778 2.189440 2.605537 3.544187 6 7 8 9 10 6 H 0.000000 7 H 1.757022 0.000000 8 H 1.770030 1.770614 0.000000 9 Si 3.828245 2.887444 3.209918 0.000000 10 C 4.600415 3.597533 3.255147 1.892538 0.000000 11 H 5.620941 4.455275 4.299265 2.512023 1.096339 12 H 4.837125 4.196133 3.419562 2.492300 1.096455 13 H 4.298223 3.196312 2.767818 2.520014 1.095960 14 C 5.312851 4.660825 4.894314 1.897114 3.094157 15 H 6.198949 5.319899 5.654614 2.497344 3.332178 16 H 5.411633 4.907913 5.347919 2.520679 4.058009 17 H 5.618875 5.212770 5.088849 2.522717 3.285030 18 C 4.323122 2.870608 4.044855 1.895853 3.108585 19 C 4.744815 3.534030 4.950350 2.877268 4.423467 20 C 5.663911 4.367381 5.971246 4.192064 5.549786 21 C 6.164707 4.635069 6.233433 4.726513 5.683785 22 C 5.854589 4.153847 5.552594 4.211054 4.744588 23 C 4.968323 3.266012 4.436597 2.903432 3.361649 24 H 5.116254 3.419703 4.220300 3.034726 2.832296 25 H 6.561468 4.827088 6.120787 5.059160 5.273367 26 H 7.048616 5.552558 7.194131 5.813572 6.727476 27 H 6.256375 5.152385 6.787395 5.031412 6.526013 28 H 4.721560 3.869457 5.144705 2.989871 4.779876 29 C 2.964035 4.367541 3.114218 5.080883 5.408435 30 H 3.742071 5.003813 3.487099 5.671270 5.649632 31 H 3.535153 5.120454 4.074140 5.900028 6.413574 32 H 2.063524 3.572398 2.434291 4.865375 5.238264 33 H 4.353926 5.322505 4.181704 4.772206 5.123031 34 H 4.034490 4.334621 3.766546 2.836561 3.644399 11 12 13 14 15 11 H 0.000000 12 H 1.769895 0.000000 13 H 1.771264 1.765758 0.000000 14 C 3.294026 3.309387 4.061403 0.000000 15 H 3.161471 3.668907 4.331097 1.096460 0.000000 16 H 4.323333 4.301283 4.939032 1.096605 1.767328 17 H 3.540373 3.127697 4.312404 1.096023 1.767953 18 C 3.345852 4.055860 3.338697 3.073676 3.233127 19 C 4.659570 5.283287 4.710263 3.517569 3.694292 20 C 5.665424 6.496465 5.701679 4.824016 4.834608 21 C 5.666178 6.730355 5.650586 5.609431 5.484795 22 C 4.655454 5.832180 4.579908 5.353288 5.193673 23 C 3.364843 4.443126 3.269217 4.210950 4.151099 24 H 2.741908 3.918128 2.544713 4.468079 4.381501 25 H 5.079678 6.366490 4.964964 6.259796 6.028737 26 H 6.662836 7.786799 6.645977 6.646730 6.471341 27 H 6.662464 7.425441 6.724152 5.439571 5.471027 28 H 5.113621 5.477737 5.205852 3.216976 3.572739 29 C 6.488748 5.000848 5.339643 6.001847 7.020364 30 H 6.703456 5.107854 5.500346 6.622435 7.587088 31 H 7.488341 6.012998 6.389863 6.668525 7.729826 32 H 6.334503 5.031414 5.001896 6.066192 7.050464 33 H 6.062685 4.457367 5.470767 5.018460 6.024706 34 H 4.459276 3.245741 4.293846 2.785999 3.824054 16 17 18 19 20 16 H 0.000000 17 H 1.768969 0.000000 18 C 3.325431 4.043224 0.000000 19 C 3.317744 4.569043 1.408641 0.000000 20 C 4.582511 5.900681 2.447579 1.395050 0.000000 21 C 5.591106 6.674031 2.830848 2.417099 1.396583 22 C 5.604991 6.340464 2.446509 2.782721 2.413011 23 C 4.623574 5.121319 1.406643 2.403550 2.784552 24 H 5.092341 5.226199 2.163849 3.397312 3.871981 25 H 6.600465 7.204413 3.426281 3.870015 3.400289 26 H 6.578492 7.721908 3.917930 3.403412 2.158297 27 H 5.000376 6.504960 3.427917 2.155034 1.087295 28 H 2.707447 4.208203 2.167122 1.088912 2.140973 29 C 6.195998 5.743130 6.405945 6.969164 8.145672 30 H 6.949057 6.265866 7.079150 7.785985 8.969954 31 H 6.713678 6.394066 7.159756 7.559272 8.704831 32 H 6.256825 5.995759 5.933458 6.489529 7.563129 33 H 5.227171 4.425725 6.465449 7.021626 8.358401 34 H 3.018784 2.321803 4.571049 5.087973 6.473543 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418397 1.396969 0.000000 24 H 3.394574 2.142954 1.087622 0.000000 25 H 2.156069 1.087311 2.155887 2.460690 0.000000 26 H 1.087081 2.157327 3.404952 4.290560 2.486859 27 H 2.157352 3.399995 3.871832 4.959275 4.301156 28 H 3.394192 3.871419 3.398450 4.310820 4.958727 29 C 8.776584 8.353588 7.208170 7.130668 9.067439 30 H 9.500651 8.949003 7.759880 7.538729 9.582438 31 H 9.433780 9.133991 8.045943 8.060602 9.892039 32 H 8.106899 7.683607 6.627064 6.572204 8.355133 33 H 9.134458 8.734263 7.461522 7.395441 9.537577 34 H 7.301724 6.968831 5.700944 5.771800 7.846996 26 27 28 29 30 26 H 0.000000 27 H 2.487665 0.000000 28 H 4.289583 2.458736 0.000000 29 C 9.752569 8.724218 6.691461 0.000000 30 H 10.485346 9.617774 7.587237 1.098891 0.000000 31 H 10.380266 9.176868 7.166572 1.099269 1.757774 32 H 9.038985 8.157265 6.321978 1.088921 1.769073 33 H 10.182750 8.917602 6.577692 2.176018 2.500354 34 H 8.368093 7.050925 4.631559 3.501062 4.112160 31 32 33 34 31 H 0.000000 32 H 1.767786 0.000000 33 H 2.530326 3.104065 0.000000 34 H 4.082169 3.898965 2.245544 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069472 0.3126245 0.2968563 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4942957727 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.009218 -0.002272 -0.004408 Rot= 1.000000 0.000076 0.000377 -0.000065 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) = -796.932334599 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 -0.002139840 -0.000512554 0.001710093 2 6 0.002192766 0.000111435 -0.001276388 3 6 -0.002272100 -0.000369009 0.000771648 4 1 0.000270865 -0.000404015 0.000243443 5 6 0.001225683 0.000989993 -0.001278410 6 1 -0.000030503 -0.000232577 -0.000312358 7 1 0.000023906 0.000048233 -0.000047777 8 1 0.000052260 0.000440673 -0.000041290 9 14 -0.001012711 -0.000427497 0.000944392 10 6 -0.000027426 0.000238042 0.000229440 11 1 -0.000088006 -0.000045032 0.000046096 12 1 0.000043523 -0.000007386 -0.000021699 13 1 0.000024227 -0.000014915 0.000005042 14 6 0.000059801 -0.000025646 -0.000077253 15 1 0.000035714 -0.000051024 0.000020186 16 1 0.000002432 0.000075667 -0.000017224 17 1 0.000028011 0.000049384 0.000098868 18 6 0.000034661 0.000027789 -0.000054751 19 6 -0.000001194 -0.000020586 0.000032581 20 6 0.000012794 0.000006933 -0.000008437 21 6 0.000002408 0.000004231 -0.000008439 22 6 -0.000004059 0.000002056 -0.000008430 23 6 -0.000003763 -0.000025229 0.000008928 24 1 0.000001274 0.000006203 0.000000302 25 1 0.000001951 0.000000356 -0.000002785 26 1 -0.000001017 0.000006256 -0.000004487 27 1 -0.000004111 0.000004979 0.000001872 28 1 0.000006691 0.000016863 -0.000003397 29 6 0.000325487 0.000143508 -0.000156755 30 1 0.000016499 0.000047574 0.000013123 31 1 -0.000015298 -0.000091893 0.000015346 32 1 0.000164185 0.000010431 0.000109422 33 1 -0.000000101 0.000002850 0.000008262 34 1 0.001074993 -0.000006093 -0.000939163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272100 RMS 0.000536743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601720 RMS 0.000317139 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 --- 0.00081 0.00090 0.00102 0.00135 0.00190 Eigenvalues --- 0.00327 0.00885 0.01375 0.01901 0.02003 Eigenvalues --- 0.02083 0.02134 0.02145 0.02203 0.02232 Eigenvalues --- 0.02312 0.02469 0.02535 0.02938 0.03064 Eigenvalues --- 0.03150 0.03617 0.04364 0.04806 0.05048 Eigenvalues --- 0.05267 0.05384 0.05469 0.05594 0.05697 Eigenvalues --- 0.06981 0.07119 0.08615 0.09748 0.12902 Eigenvalues --- 0.13010 0.13175 0.13818 0.14654 0.14946 Eigenvalues --- 0.15202 0.15785 0.15934 0.15964 0.16004 Eigenvalues --- 0.16008 0.16020 0.16045 0.16113 0.16276 Eigenvalues --- 0.16413 0.16637 0.16789 0.17157 0.17766 Eigenvalues --- 0.18538 0.18951 0.19791 0.20085 0.20249 Eigenvalues --- 0.20462 0.21996 0.22037 0.23533 0.28501 Eigenvalues --- 0.30953 0.33012 0.33803 0.33821 0.33892 Eigenvalues --- 0.34001 0.34052 0.34083 0.34101 0.34120 Eigenvalues --- 0.34183 0.34275 0.34484 0.34650 0.34697 Eigenvalues --- 0.34739 0.35011 0.35076 0.35124 0.35130 Eigenvalues --- 0.35141 0.35154 0.41351 0.41406 0.44099 Eigenvalues --- 0.45573 0.46046 0.46384 0.53410 0.68838 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.67562248D-04 EMin= 8.12973400D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04636184 RMS(Int)= 0.00133919 Iteration 2 RMS(Cart)= 0.00180830 RMS(Int)= 0.00007447 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00007445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007445 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000541 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000591 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000625 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53699 -0.00027 0.00000 0.00052 0.00052 2.53751 R2 2.84347 -0.00006 0.00000 0.00062 0.00062 2.84408 R3 2.06363 0.00000 0.00000 -0.00001 -0.00001 2.06363 R4 2.87001 -0.00072 0.00000 -0.00381 -0.00381 2.86619 R5 2.06316 -0.00022 0.00000 0.00016 0.00016 2.06332 R6 2.08764 0.00004 0.00000 0.00019 0.00019 2.08783 R7 2.91931 -0.00160 0.00000 -0.00303 -0.00303 2.91627 R8 3.63852 0.00096 0.00000 0.00181 0.00181 3.64033 R9 2.06906 0.00033 0.00000 0.00051 0.00051 2.06957 R10 2.07150 -0.00003 0.00000 -0.00009 -0.00009 2.07141 R11 2.07065 -0.00023 0.00000 -0.00003 -0.00003 2.07062 R12 3.57638 0.00011 0.00000 -0.00017 -0.00017 3.57621 R13 3.58503 0.00003 0.00000 -0.00012 -0.00012 3.58490 R14 3.58264 0.00001 0.00000 -0.00014 -0.00014 3.58251 R15 2.07178 0.00003 0.00000 -0.00001 -0.00001 2.07177 R16 2.07200 -0.00002 0.00000 0.00001 0.00001 2.07201 R17 2.07106 0.00001 0.00000 -0.00007 -0.00007 2.07100 R18 2.07201 -0.00002 0.00000 0.00002 0.00002 2.07203 R19 2.07228 0.00004 0.00000 0.00008 0.00008 2.07237 R20 2.07118 -0.00008 0.00000 -0.00005 -0.00005 2.07114 R21 2.66195 0.00001 0.00000 -0.00011 -0.00011 2.66183 R22 2.65817 0.00001 0.00000 0.00009 0.00009 2.65826 R23 2.63626 -0.00001 0.00000 0.00001 0.00001 2.63627 R24 2.05775 0.00001 0.00000 0.00005 0.00005 2.05779 R25 2.63916 -0.00001 0.00000 -0.00003 -0.00003 2.63912 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63631 0.00000 0.00000 0.00013 0.00013 2.63644 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63989 -0.00001 0.00000 -0.00015 -0.00015 2.63974 R30 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R31 2.05531 0.00000 0.00000 0.00001 0.00001 2.05531 R32 2.07660 -0.00003 0.00000 -0.00004 -0.00004 2.07656 R33 2.07732 -0.00001 0.00000 0.00015 0.00015 2.07747 R34 2.05776 0.00016 0.00000 -0.00062 -0.00062 2.05715 A1 2.30310 -0.00069 0.00000 0.00410 0.00410 2.30720 A2 2.00973 0.00034 0.00000 -0.00248 -0.00249 2.00724 A3 1.97035 0.00035 0.00000 -0.00162 -0.00163 1.96872 A4 2.32600 -0.00090 0.00000 0.00800 0.00759 2.33359 A5 1.98440 0.00037 0.00000 -0.00144 -0.00187 1.98253 A6 1.97200 0.00055 0.00000 -0.00856 -0.00897 1.96304 A7 1.86363 0.00019 0.00000 -0.00611 -0.00666 1.85698 A8 2.05002 -0.00056 0.00000 -0.00195 -0.00208 2.04795 A9 1.91840 0.00064 0.00000 0.01058 0.01054 1.92894 A10 1.88493 -0.00058 0.00000 -0.03270 -0.03281 1.85213 A11 1.80654 0.00037 0.00000 0.03427 0.03432 1.84086 A12 1.92313 0.00003 0.00000 -0.00055 -0.00047 1.92266 A13 1.95954 0.00011 0.00000 -0.00250 -0.00251 1.95703 A14 1.93284 0.00003 0.00000 -0.00215 -0.00215 1.93069 A15 1.94436 -0.00055 0.00000 0.00275 0.00275 1.94710 A16 1.86091 0.00006 0.00000 0.00234 0.00234 1.86325 A17 1.88149 0.00018 0.00000 0.00057 0.00057 1.88206 A18 1.88077 0.00020 0.00000 -0.00092 -0.00092 1.87986 A19 1.91953 0.00025 0.00000 -0.00025 -0.00025 1.91928 A20 1.92862 0.00001 0.00000 0.00185 0.00185 1.93047 A21 1.89058 -0.00015 0.00000 -0.00171 -0.00171 1.88887 A22 1.91056 -0.00008 0.00000 -0.00167 -0.00167 1.90889 A23 1.92476 -0.00003 0.00000 0.00077 0.00077 1.92553 A24 1.88954 0.00000 0.00000 0.00105 0.00105 1.89059 A25 1.94752 0.00017 0.00000 -0.00036 -0.00036 1.94717 A26 1.92197 -0.00008 0.00000 -0.00168 -0.00168 1.92029 A27 1.95832 -0.00005 0.00000 0.00126 0.00126 1.95958 A28 1.87859 -0.00002 0.00000 0.00035 0.00035 1.87894 A29 1.88132 -0.00005 0.00000 -0.00010 -0.00010 1.88122 A30 1.87268 0.00004 0.00000 0.00057 0.00057 1.87325 A31 1.92308 -0.00012 0.00000 -0.00054 -0.00054 1.92254 A32 1.95311 0.00011 0.00000 0.00167 0.00167 1.95477 A33 1.95632 0.00007 0.00000 -0.00164 -0.00164 1.95467 A34 1.87429 -0.00002 0.00000 -0.00033 -0.00033 1.87396 A35 1.87598 0.00000 0.00000 0.00019 0.00019 1.87616 A36 1.87736 -0.00004 0.00000 0.00068 0.00068 1.87805 A37 2.10080 0.00003 0.00000 -0.00026 -0.00026 2.10054 A38 2.13609 -0.00003 0.00000 0.00005 0.00005 2.13615 A39 2.04629 -0.00001 0.00000 0.00020 0.00020 2.04650 A40 2.12256 0.00001 0.00000 -0.00009 -0.00009 2.12248 A41 2.09159 0.00000 0.00000 -0.00002 -0.00002 2.09157 A42 2.06903 -0.00002 0.00000 0.00011 0.00011 2.06914 A43 2.09364 -0.00001 0.00000 -0.00006 -0.00006 2.09358 A44 2.09400 0.00001 0.00000 -0.00004 -0.00004 2.09397 A45 2.09554 0.00000 0.00000 0.00009 0.00009 2.09564 A46 2.08777 0.00000 0.00000 0.00010 0.00010 2.08788 A47 2.09739 0.00000 0.00000 -0.00001 -0.00001 2.09738 A48 2.09803 0.00000 0.00000 -0.00009 -0.00009 2.09793 A49 2.09499 0.00001 0.00000 -0.00002 -0.00002 2.09497 A50 2.09564 0.00000 0.00000 -0.00005 -0.00005 2.09559 A51 2.09255 0.00000 0.00000 0.00008 0.00008 2.09263 A52 2.12111 0.00000 0.00000 -0.00014 -0.00014 2.12097 A53 2.09092 0.00000 0.00000 0.00004 0.00004 2.09096 A54 2.07116 0.00000 0.00000 0.00010 0.00010 2.07126 A55 1.92795 -0.00005 0.00000 -0.00195 -0.00195 1.92600 A56 1.92035 0.00017 0.00000 0.00105 0.00105 1.92140 A57 1.99170 -0.00015 0.00000 0.00142 0.00142 1.99312 A58 1.85345 -0.00003 0.00000 -0.00080 -0.00080 1.85265 A59 1.88353 0.00009 0.00000 -0.00005 -0.00005 1.88348 A60 1.88106 -0.00003 0.00000 0.00021 0.00020 1.88127 D1 0.02446 -0.00043 0.00000 0.04209 0.04215 0.06661 D2 3.11943 -0.00010 0.00000 -0.01725 -0.01731 3.10211 D3 -3.11777 -0.00030 0.00000 0.03480 0.03486 -3.08291 D4 -0.02280 0.00003 0.00000 -0.02454 -0.02460 -0.04740 D5 2.17237 0.00001 0.00000 0.02030 0.02030 2.19267 D6 -2.07003 0.00006 0.00000 0.01879 0.01879 -2.05125 D7 0.04670 0.00004 0.00000 0.02083 0.02083 0.06753 D8 -0.96860 -0.00011 0.00000 0.02746 0.02746 -0.94114 D9 1.07218 -0.00007 0.00000 0.02595 0.02595 1.09813 D10 -3.09427 -0.00008 0.00000 0.02799 0.02799 -3.06627 D11 1.74532 0.00059 0.00000 0.00000 0.00001 1.74533 D12 -0.37276 0.00157 0.00000 0.04901 0.04901 -0.32375 D13 -2.58944 0.00141 0.00000 0.04166 0.04164 -2.54780 D14 -1.34989 0.00027 0.00000 0.05888 0.05884 -1.29105 D15 2.81520 0.00125 0.00000 0.10789 0.10784 2.92305 D16 0.59852 0.00109 0.00000 0.10055 0.10048 0.69900 D17 1.24701 -0.00052 0.00000 -0.05659 -0.05651 1.19050 D18 -2.95823 -0.00034 0.00000 -0.05674 -0.05666 -3.01490 D19 -0.86523 -0.00043 0.00000 -0.05752 -0.05745 -0.92268 D20 -0.85999 0.00008 0.00000 -0.02111 -0.02119 -0.88118 D21 1.21795 0.00026 0.00000 -0.02126 -0.02134 1.19661 D22 -2.97224 0.00017 0.00000 -0.02204 -0.02212 -2.99436 D23 -2.82179 -0.00006 0.00000 -0.04382 -0.04382 -2.86561 D24 -0.74385 0.00011 0.00000 -0.04397 -0.04397 -0.78782 D25 1.34915 0.00002 0.00000 -0.04475 -0.04475 1.30440 D26 1.22076 -0.00031 0.00000 0.01455 0.01446 1.23523 D27 -0.89051 -0.00037 0.00000 0.01560 0.01551 -0.87500 D28 -2.95769 -0.00029 0.00000 0.01429 0.01420 -2.94350 D29 -3.07705 0.00036 0.00000 0.02922 0.02933 -3.04772 D30 1.09486 0.00029 0.00000 0.03026 0.03038 1.12524 D31 -0.97232 0.00038 0.00000 0.02895 0.02906 -0.94326 D32 -1.06519 -0.00010 0.00000 0.00911 0.00909 -1.05610 D33 3.10673 -0.00016 0.00000 0.01016 0.01013 3.11686 D34 1.03954 -0.00008 0.00000 0.00884 0.00882 1.04836 D35 -3.12491 -0.00005 0.00000 0.00782 0.00782 -3.11709 D36 -1.03982 -0.00003 0.00000 0.00692 0.00692 -1.03291 D37 1.04483 -0.00007 0.00000 0.00732 0.00732 1.05215 D38 -1.00283 0.00006 0.00000 0.00888 0.00888 -0.99395 D39 1.08226 0.00008 0.00000 0.00798 0.00798 1.09024 D40 -3.11627 0.00004 0.00000 0.00838 0.00838 -3.10789 D41 1.07428 0.00000 0.00000 0.00961 0.00961 1.08389 D42 -3.12381 0.00002 0.00000 0.00871 0.00871 -3.11511 D43 -1.03916 -0.00002 0.00000 0.00911 0.00911 -1.03005 D44 -3.04212 0.00017 0.00000 0.00827 0.00827 -3.03385 D45 -0.95808 0.00013 0.00000 0.00857 0.00857 -0.94951 D46 1.15281 0.00020 0.00000 0.00948 0.00947 1.16228 D47 1.12447 -0.00009 0.00000 0.00848 0.00848 1.13295 D48 -3.07468 -0.00012 0.00000 0.00878 0.00878 -3.06590 D49 -0.96379 -0.00006 0.00000 0.00969 0.00969 -0.95410 D50 -0.97430 -0.00002 0.00000 0.00790 0.00790 -0.96640 D51 1.10974 -0.00005 0.00000 0.00820 0.00820 1.11794 D52 -3.06256 0.00002 0.00000 0.00910 0.00910 -3.05345 D53 1.15823 -0.00009 0.00000 -0.00509 -0.00509 1.15314 D54 -1.98137 -0.00008 0.00000 -0.00510 -0.00510 -1.98647 D55 -3.02348 0.00010 0.00000 -0.00600 -0.00600 -3.02948 D56 0.12010 0.00010 0.00000 -0.00601 -0.00601 0.11409 D57 -0.93361 -0.00001 0.00000 -0.00693 -0.00693 -0.94054 D58 2.20997 -0.00001 0.00000 -0.00694 -0.00694 2.20303 D59 -3.13872 0.00000 0.00000 -0.00016 -0.00016 -3.13889 D60 0.00587 0.00001 0.00000 -0.00003 -0.00003 0.00584 D61 0.00098 0.00000 0.00000 -0.00015 -0.00015 0.00083 D62 -3.13761 0.00000 0.00000 -0.00002 -0.00002 -3.13764 D63 3.13964 0.00000 0.00000 0.00022 0.00022 3.13987 D64 -0.00454 -0.00001 0.00000 0.00008 0.00008 -0.00446 D65 -0.00002 0.00000 0.00000 0.00021 0.00021 0.00019 D66 3.13899 0.00000 0.00000 0.00007 0.00007 3.13905 D67 -0.00088 0.00000 0.00000 -0.00043 -0.00043 -0.00132 D68 -3.14112 0.00000 0.00000 0.00029 0.00029 -3.14084 D69 3.13775 0.00000 0.00000 -0.00057 -0.00057 3.13718 D70 -0.00249 0.00000 0.00000 0.00015 0.00015 -0.00233 D71 -0.00020 0.00000 0.00000 0.00097 0.00097 0.00076 D72 -3.14070 0.00000 0.00000 0.00023 0.00023 -3.14047 D73 3.14004 0.00000 0.00000 0.00024 0.00024 3.14028 D74 -0.00046 0.00000 0.00000 -0.00049 -0.00049 -0.00095 D75 0.00115 0.00000 0.00000 -0.00091 -0.00091 0.00024 D76 -3.13999 0.00000 0.00000 -0.00060 -0.00060 -3.14060 D77 -3.14154 0.00000 0.00000 -0.00017 -0.00017 3.14147 D78 0.00050 0.00000 0.00000 0.00013 0.00013 0.00064 D79 -0.00104 0.00000 0.00000 0.00031 0.00031 -0.00073 D80 -3.14007 0.00000 0.00000 0.00046 0.00046 -3.13961 D81 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 D82 0.00107 0.00000 0.00000 0.00016 0.00016 0.00122 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.258945 0.001800 NO RMS Displacement 0.046528 0.001200 NO Predicted change in Energy=-2.475418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107361 0.085197 -0.184546 2 6 0 0.674887 0.875671 0.740746 3 6 0 1.641489 0.625453 1.882463 4 1 0 2.639709 0.927608 1.517893 5 6 0 1.789057 -0.827703 2.380569 6 1 0 2.272160 -1.471371 1.637802 7 1 0 2.410117 -0.865257 3.283014 8 1 0 0.817058 -1.269808 2.626285 9 14 0 1.257750 1.798536 3.361504 10 6 0 -0.362398 1.282383 4.192211 11 1 0 -0.619034 1.949028 5.023875 12 1 0 -1.184847 1.322137 3.468181 13 1 0 -0.321138 0.259538 4.583536 14 6 0 1.116763 3.595316 2.769473 15 1 0 1.007960 4.268538 3.628069 16 1 0 2.005859 3.915469 2.213010 17 1 0 0.246983 3.746434 2.119968 18 6 0 2.694016 1.688080 4.593950 19 6 0 3.975043 2.152932 4.237599 20 6 0 5.051118 2.081500 5.122551 21 6 0 4.870865 1.540223 6.397274 22 6 0 3.612196 1.072885 6.776449 23 6 0 2.540613 1.147259 5.883431 24 1 0 1.568622 0.778168 6.202705 25 1 0 3.463555 0.650948 7.767464 26 1 0 5.706684 1.483794 7.090067 27 1 0 6.028655 2.448980 4.819932 28 1 0 4.140249 2.583046 3.250942 29 6 0 0.154369 -1.402156 -0.409648 30 1 0 -0.863252 -1.814798 -0.450780 31 1 0 0.613186 -1.622247 -1.384129 32 1 0 0.707876 -1.951146 0.350141 33 1 0 -0.514896 0.604489 -0.916427 34 1 0 0.465951 1.937521 0.595886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342795 0.000000 3 C 2.630200 1.516723 0.000000 4 H 3.165555 2.113571 1.104831 0.000000 5 C 3.200203 2.613786 1.543226 2.132824 0.000000 6 H 3.229584 2.977348 2.203242 2.429933 1.095171 7 H 4.269663 3.536239 2.185074 2.526407 1.096145 8 H 3.200075 2.859816 2.196581 3.062552 1.095726 9 Si 4.102852 2.838976 1.926380 2.463174 2.853358 10 C 4.561790 3.626842 3.127628 4.036147 3.516144 11 H 5.579352 4.601253 4.090267 4.894345 4.527273 12 H 4.067215 3.331193 3.314822 4.311207 3.827377 13 H 4.790471 4.017303 3.358809 4.314059 3.238531 14 C 4.697451 3.421616 3.143598 3.316998 4.490693 15 H 5.731269 4.467563 4.089079 4.275191 5.304530 16 H 4.901382 3.630348 3.326595 3.132453 4.751080 17 H 4.328387 3.213509 3.426599 3.746119 4.834112 18 C 5.665160 4.425390 3.096635 3.169131 3.470903 19 C 6.228151 4.974979 3.650388 3.268232 4.136579 20 C 7.522714 6.309171 4.923800 4.487752 5.159745 21 C 8.253994 7.074191 5.625761 5.400159 5.589144 22 C 7.855880 6.715385 5.294807 5.349696 5.124435 23 C 6.623370 5.477400 4.133817 4.372184 4.090887 24 H 6.588814 5.535456 4.323554 4.808017 4.151643 25 H 8.649773 7.563197 6.160666 6.309707 5.831723 26 H 9.285930 8.124204 6.661959 6.384733 6.547534 27 H 8.105183 6.912156 5.585803 4.970210 5.887388 28 H 5.857133 4.607055 3.456690 2.827641 4.233068 29 C 1.505025 2.604388 3.402425 3.914094 3.284434 30 H 2.150105 3.320275 4.203876 4.864894 4.003203 31 H 2.147143 3.280014 4.096363 4.362372 4.023297 32 H 2.189338 2.853866 3.139826 3.658258 2.560023 33 H 1.092025 2.057995 3.533302 3.997730 4.269608 34 H 2.041755 1.091863 2.181443 2.568120 3.547135 6 7 8 9 10 6 H 0.000000 7 H 1.758729 0.000000 8 H 1.770606 1.769970 0.000000 9 Si 3.833076 2.903430 3.185826 0.000000 10 C 4.587926 3.622960 3.218217 1.892450 0.000000 11 H 5.614590 4.486263 4.262828 2.511661 1.096331 12 H 4.806753 4.212214 3.381507 2.490907 1.096459 13 H 4.289358 3.227426 2.732256 2.520866 1.095925 14 C 5.318547 4.672601 4.876449 1.897049 3.092209 15 H 6.205314 5.333007 5.631455 2.496871 3.333655 16 H 5.424005 4.915656 5.335835 2.521926 4.056971 17 H 5.617768 5.224894 5.073857 2.521382 3.276748 18 C 4.347286 2.884212 4.017932 1.895781 3.109285 19 C 4.774341 3.531245 4.927916 2.876947 4.424173 20 C 5.699910 4.363732 5.948939 4.191777 5.550700 21 C 6.202865 4.641145 6.208863 4.726227 5.684701 22 C 5.888516 4.171987 5.524932 4.210919 4.745479 23 C 4.995463 3.290808 4.407023 2.903449 3.362433 24 H 5.137483 3.454498 4.189252 3.034834 2.832871 25 H 6.595181 4.849629 6.093027 5.059152 5.274378 26 H 7.089157 5.556892 7.170504 5.813284 6.728439 27 H 6.293358 5.141994 6.767733 5.031066 6.526909 28 H 4.746607 3.858131 5.126234 2.989395 4.780328 29 C 2.946503 4.360323 3.110234 5.067885 5.352654 30 H 3.782979 5.055472 3.548068 5.664657 5.603637 31 H 3.450656 5.058084 4.031029 5.885427 6.362720 32 H 2.082124 3.560692 2.378440 4.840535 5.134462 33 H 4.312884 5.324581 4.223493 4.782124 5.155674 34 H 3.996064 4.342350 3.812185 2.880088 3.748189 11 12 13 14 15 11 H 0.000000 12 H 1.770119 0.000000 13 H 1.771162 1.766105 0.000000 14 C 3.287185 3.309524 4.060271 0.000000 15 H 3.158404 3.676309 4.330301 1.096473 0.000000 16 H 4.319481 4.299003 4.939650 1.096649 1.767159 17 H 3.523256 3.121704 4.307015 1.095998 1.768063 18 C 3.351005 4.055472 3.336465 3.074735 3.230244 19 C 4.665335 5.282679 4.707631 3.522163 3.694713 20 C 5.672557 6.496216 5.698352 4.827811 4.833605 21 C 5.673829 6.730438 5.646830 5.610493 5.480350 22 C 4.662879 5.832528 4.576190 5.352168 5.187152 23 C 3.371207 4.443317 3.266098 4.209164 4.144643 24 H 2.747070 3.918561 2.542023 4.464032 4.373303 25 H 5.087221 6.367258 4.961301 6.257527 6.020922 26 H 6.670855 7.787002 6.641999 6.647815 6.466703 27 H 6.669581 7.425067 6.720819 5.444736 5.471628 28 H 5.118207 5.476653 5.203698 3.224588 3.576918 29 C 6.430533 4.924716 5.283864 6.000644 7.013454 30 H 6.648148 5.030113 5.471846 6.599986 7.559459 31 H 7.438742 5.953758 6.326697 6.687971 7.744632 32 H 6.230236 4.900914 4.885451 6.064948 7.036997 33 H 6.091455 4.493177 5.514175 5.019284 6.032975 34 H 4.558992 3.369556 4.397328 2.810039 3.862841 16 17 18 19 20 16 H 0.000000 17 H 1.769428 0.000000 18 C 3.332221 4.042942 0.000000 19 C 3.329142 4.574062 1.408582 0.000000 20 C 4.593742 5.904847 2.447473 1.395055 0.000000 21 C 5.599832 6.674054 2.830638 2.417044 1.396564 22 C 5.611201 6.336824 2.446390 2.782790 2.413127 23 C 4.628275 5.116650 1.406692 2.403691 2.784669 24 H 5.094261 5.217861 2.163919 3.397422 3.872103 25 H 6.605598 7.198790 3.426226 3.870080 3.400352 26 H 6.587476 7.722031 3.917717 3.403366 2.158273 27 H 5.012935 6.511599 3.427806 2.155012 1.087290 28 H 2.721814 4.217830 2.167077 1.088937 2.141063 29 C 6.211560 5.737204 6.405884 6.988069 8.168184 30 H 6.939995 6.226449 7.097436 7.818752 9.012376 31 H 6.748722 6.421490 7.143216 7.560284 8.703439 32 H 6.290645 5.983906 5.932843 6.529179 7.609329 33 H 5.206742 4.435310 6.468039 7.008653 8.344538 34 H 2.983066 2.375487 4.583776 5.061838 6.444779 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.418373 1.396891 0.000000 24 H 3.394612 2.142950 1.087626 0.000000 25 H 2.156096 1.087306 2.155859 2.460777 0.000000 26 H 1.087079 2.157333 3.404884 4.290557 2.486790 27 H 2.157389 3.400128 3.871943 4.959392 4.301232 28 H 3.394213 3.871515 3.398576 4.310888 4.958819 29 C 8.788465 8.349993 7.196979 7.104726 9.057102 30 H 9.541075 8.977816 7.777037 7.543630 9.609407 31 H 9.416967 9.102353 8.012650 8.014668 9.851074 32 H 8.129450 7.673153 6.601238 6.514795 8.329547 33 H 9.130840 8.742575 7.474543 7.419788 9.551973 34 H 7.295013 6.988978 5.734707 5.830643 7.878606 26 27 28 29 30 26 H 0.000000 27 H 2.487723 0.000000 28 H 4.289634 2.458817 0.000000 29 C 9.767427 8.757111 6.720788 0.000000 30 H 10.531341 9.667398 7.620944 1.098871 0.000000 31 H 10.363552 9.186542 7.183909 1.099348 1.757294 32 H 9.067167 8.225013 6.383943 1.088595 1.768759 33 H 10.177681 8.895280 6.553779 2.175170 2.488198 34 H 8.357365 7.003415 4.578918 3.501660 4.116089 31 32 33 34 31 H 0.000000 32 H 1.767719 0.000000 33 H 2.539620 3.103326 0.000000 34 H 4.076038 3.903927 2.241902 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1103692 0.3120599 0.2970141 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.3445020646 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.005759 0.002355 -0.001410 Rot= 0.999999 -0.000535 -0.000025 -0.000949 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) = -796.932563956 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 -0.002928642 -0.000579062 0.002267704 2 6 0.004674327 0.001608056 -0.003545013 3 6 -0.001117822 -0.003982530 0.000081469 4 1 -0.000593978 0.003215600 0.001206366 5 6 -0.000211039 -0.000150994 -0.000074512 6 1 -0.000081593 -0.000053584 -0.000230456 7 1 0.000002008 0.000004527 -0.000013382 8 1 0.000043492 -0.000012195 0.000127154 9 14 0.000095744 -0.000019620 -0.000042570 10 6 0.000022013 -0.000003191 -0.000027655 11 1 -0.000001285 0.000003894 -0.000015871 12 1 -0.000006384 -0.000014335 -0.000006981 13 1 0.000001293 -0.000007233 -0.000005091 14 6 0.000001098 0.000016188 0.000015745 15 1 0.000004728 -0.000007829 0.000007505 16 1 -0.000004097 -0.000012360 0.000015810 17 1 -0.000003257 -0.000043132 -0.000023825 18 6 -0.000071897 -0.000012893 0.000063714 19 6 0.000016040 -0.000000073 0.000010014 20 6 -0.000026756 0.000078189 0.000018016 21 6 0.000004312 -0.000098727 -0.000003853 22 6 0.000062699 0.000056551 0.000024307 23 6 0.000006710 0.000015226 -0.000065330 24 1 0.000005656 -0.000008482 -0.000001099 25 1 0.000000353 0.000004849 0.000005012 26 1 0.000002618 0.000006854 -0.000002833 27 1 0.000005095 -0.000002539 0.000006675 28 1 -0.000002304 -0.000018910 -0.000005206 29 6 -0.000060990 0.000126194 -0.000061492 30 1 0.000067738 0.000014862 0.000043965 31 1 0.000020986 -0.000012685 -0.000004011 32 1 0.000177799 -0.000080327 0.000231485 33 1 0.000024404 -0.000023890 -0.000018453 34 1 -0.000129069 -0.000006396 0.000022693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674327 RMS 0.000889335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598456 RMS 0.000339877 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= -2.29D-04 DEPred=-2.48D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.7500D-01 7.4293D-01 Trust test= 9.27D-01 RLast= 2.48D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00091 0.00102 0.00135 0.00191 Eigenvalues --- 0.00318 0.00987 0.01375 0.01890 0.02003 Eigenvalues --- 0.02083 0.02134 0.02145 0.02205 0.02233 Eigenvalues --- 0.02312 0.02459 0.02528 0.02940 0.03046 Eigenvalues --- 0.03144 0.03633 0.04364 0.04811 0.05037 Eigenvalues --- 0.05267 0.05380 0.05470 0.05590 0.05692 Eigenvalues --- 0.06972 0.07123 0.08618 0.09742 0.12892 Eigenvalues --- 0.13010 0.13194 0.13827 0.14672 0.14950 Eigenvalues --- 0.15204 0.15785 0.15934 0.15967 0.16004 Eigenvalues --- 0.16009 0.16020 0.16045 0.16127 0.16292 Eigenvalues --- 0.16422 0.16626 0.16783 0.17185 0.17763 Eigenvalues --- 0.18549 0.18926 0.19794 0.20091 0.20246 Eigenvalues --- 0.20465 0.21997 0.22036 0.23526 0.28486 Eigenvalues --- 0.30923 0.33004 0.33804 0.33821 0.33885 Eigenvalues --- 0.34002 0.34053 0.34083 0.34101 0.34120 Eigenvalues --- 0.34183 0.34274 0.34480 0.34650 0.34698 Eigenvalues --- 0.34739 0.35011 0.35076 0.35124 0.35130 Eigenvalues --- 0.35141 0.35154 0.41352 0.41406 0.44098 Eigenvalues --- 0.45573 0.46046 0.46384 0.53197 0.68361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.38369102D-05 EMin= 8.38702198D-04 Quartic linear search produced a step of -0.02845. Iteration 1 RMS(Cart)= 0.01112800 RMS(Int)= 0.00007347 Iteration 2 RMS(Cart)= 0.00008536 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53751 -0.00023 -0.00001 -0.00002 -0.00004 2.53748 R2 2.84408 -0.00007 -0.00002 -0.00033 -0.00035 2.84374 R3 2.06363 -0.00001 0.00000 -0.00003 -0.00003 2.06360 R4 2.86619 -0.00020 0.00011 -0.00003 0.00008 2.86627 R5 2.06332 0.00002 0.00000 0.00005 0.00004 2.06337 R6 2.08783 -0.00006 -0.00001 -0.00009 -0.00010 2.08773 R7 2.91627 0.00012 0.00009 -0.00012 -0.00004 2.91624 R8 3.64033 -0.00010 -0.00005 -0.00003 -0.00009 3.64025 R9 2.06957 0.00015 -0.00001 0.00013 0.00011 2.06969 R10 2.07141 -0.00001 0.00000 -0.00013 -0.00013 2.07128 R11 2.07062 0.00000 0.00000 0.00013 0.00013 2.07075 R12 3.57621 -0.00004 0.00000 -0.00022 -0.00021 3.57600 R13 3.58490 -0.00004 0.00000 -0.00017 -0.00016 3.58474 R14 3.58251 0.00004 0.00000 0.00003 0.00003 3.58254 R15 2.07177 -0.00001 0.00000 -0.00002 -0.00002 2.07174 R16 2.07201 0.00001 0.00000 -0.00001 -0.00001 2.07200 R17 2.07100 0.00000 0.00000 0.00005 0.00005 2.07105 R18 2.07203 0.00000 0.00000 -0.00003 -0.00003 2.07200 R19 2.07237 -0.00001 0.00000 -0.00005 -0.00006 2.07231 R20 2.07114 0.00001 0.00000 0.00010 0.00010 2.07123 R21 2.66183 0.00002 0.00000 0.00018 0.00019 2.66202 R22 2.65826 -0.00003 0.00000 -0.00020 -0.00021 2.65806 R23 2.63627 0.00001 0.00000 -0.00007 -0.00007 2.63620 R24 2.05779 0.00000 0.00000 0.00002 0.00002 2.05781 R25 2.63912 0.00000 0.00000 0.00007 0.00007 2.63919 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63644 -0.00004 0.00000 -0.00015 -0.00015 2.63629 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63974 0.00006 0.00000 0.00017 0.00018 2.63992 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R31 2.05531 0.00000 0.00000 -0.00004 -0.00004 2.05527 R32 2.07656 -0.00007 0.00000 -0.00004 -0.00004 2.07653 R33 2.07747 0.00001 0.00000 -0.00002 -0.00003 2.07744 R34 2.05715 0.00029 0.00002 0.00028 0.00029 2.05744 A1 2.30720 -0.00069 -0.00012 -0.00063 -0.00075 2.30646 A2 2.00724 0.00037 0.00007 0.00061 0.00068 2.00792 A3 1.96872 0.00032 0.00005 0.00003 0.00007 1.96879 A4 2.33359 -0.00086 -0.00022 -0.00059 -0.00079 2.33279 A5 1.98253 0.00048 0.00005 -0.00016 -0.00010 1.98244 A6 1.96304 0.00048 0.00026 0.00099 0.00126 1.96429 A7 1.85698 0.00005 0.00019 0.00114 0.00135 1.85833 A8 2.04795 -0.00027 0.00006 -0.00123 -0.00116 2.04678 A9 1.92894 0.00000 -0.00030 0.00003 -0.00027 1.92867 A10 1.85213 0.00101 0.00093 -0.00065 0.00029 1.85242 A11 1.84086 -0.00109 -0.00098 0.00061 -0.00037 1.84049 A12 1.92266 0.00023 0.00001 0.00030 0.00031 1.92297 A13 1.95703 -0.00014 0.00007 0.00003 0.00010 1.95713 A14 1.93069 0.00001 0.00006 -0.00068 -0.00062 1.93007 A15 1.94710 0.00009 -0.00008 0.00062 0.00055 1.94765 A16 1.86325 0.00010 -0.00007 0.00049 0.00043 1.86368 A17 1.88206 0.00000 -0.00002 -0.00015 -0.00017 1.88189 A18 1.87986 -0.00006 0.00003 -0.00033 -0.00030 1.87956 A19 1.91928 -0.00004 0.00001 -0.00024 -0.00024 1.91904 A20 1.93047 -0.00003 -0.00005 -0.00138 -0.00144 1.92903 A21 1.88887 0.00005 0.00005 0.00138 0.00143 1.89030 A22 1.90889 0.00003 0.00005 0.00022 0.00026 1.90916 A23 1.92553 0.00000 -0.00002 0.00019 0.00016 1.92570 A24 1.89059 -0.00002 -0.00003 -0.00015 -0.00018 1.89041 A25 1.94717 -0.00001 0.00001 -0.00004 -0.00003 1.94714 A26 1.92029 0.00000 0.00005 0.00030 0.00034 1.92063 A27 1.95958 0.00000 -0.00004 -0.00021 -0.00025 1.95933 A28 1.87894 0.00000 -0.00001 0.00005 0.00004 1.87898 A29 1.88122 0.00001 0.00000 0.00009 0.00009 1.88131 A30 1.87325 0.00000 -0.00002 -0.00018 -0.00019 1.87306 A31 1.92254 0.00000 0.00002 0.00025 0.00027 1.92281 A32 1.95477 -0.00001 -0.00005 0.00002 -0.00002 1.95475 A33 1.95467 -0.00005 0.00005 -0.00074 -0.00070 1.95397 A34 1.87396 0.00001 0.00001 0.00004 0.00005 1.87401 A35 1.87616 0.00003 -0.00001 0.00037 0.00036 1.87652 A36 1.87805 0.00002 -0.00002 0.00010 0.00008 1.87813 A37 2.10054 -0.00002 0.00001 -0.00052 -0.00051 2.10003 A38 2.13615 0.00006 0.00000 0.00067 0.00067 2.13681 A39 2.04650 -0.00004 -0.00001 -0.00015 -0.00015 2.04634 A40 2.12248 0.00002 0.00000 0.00010 0.00010 2.12258 A41 2.09157 -0.00002 0.00000 -0.00013 -0.00013 2.09144 A42 2.06914 -0.00001 0.00000 0.00003 0.00003 2.06916 A43 2.09358 0.00001 0.00000 0.00001 0.00001 2.09359 A44 2.09397 0.00001 0.00000 0.00015 0.00015 2.09412 A45 2.09564 -0.00001 0.00000 -0.00016 -0.00016 2.09548 A46 2.08788 -0.00002 0.00000 -0.00009 -0.00009 2.08778 A47 2.09738 0.00000 0.00000 -0.00003 -0.00003 2.09735 A48 2.09793 0.00001 0.00000 0.00012 0.00012 2.09805 A49 2.09497 0.00001 0.00000 0.00007 0.00007 2.09504 A50 2.09559 -0.00001 0.00000 0.00004 0.00004 2.09563 A51 2.09263 0.00000 0.00000 -0.00011 -0.00011 2.09251 A52 2.12097 0.00002 0.00000 0.00006 0.00007 2.12104 A53 2.09096 -0.00001 0.00000 0.00004 0.00004 2.09099 A54 2.07126 -0.00001 0.00000 -0.00010 -0.00010 2.07115 A55 1.92600 0.00003 0.00006 0.00028 0.00033 1.92633 A56 1.92140 0.00004 -0.00003 -0.00040 -0.00043 1.92097 A57 1.99312 -0.00013 -0.00004 0.00004 0.00000 1.99312 A58 1.85265 0.00002 0.00002 0.00003 0.00006 1.85271 A59 1.88348 0.00003 0.00000 0.00011 0.00011 1.88359 A60 1.88127 0.00002 -0.00001 -0.00006 -0.00007 1.88120 D1 0.06661 -0.00072 -0.00120 -0.00425 -0.00545 0.06116 D2 3.10211 0.00068 0.00049 -0.00092 -0.00043 3.10169 D3 -3.08291 -0.00070 -0.00099 -0.00271 -0.00370 -3.08661 D4 -0.04740 0.00070 0.00070 0.00062 0.00132 -0.04608 D5 2.19267 -0.00004 -0.00058 -0.00932 -0.00989 2.18277 D6 -2.05125 0.00003 -0.00053 -0.00935 -0.00988 -2.06113 D7 0.06753 0.00000 -0.00059 -0.00970 -0.01030 0.05723 D8 -0.94114 -0.00005 -0.00078 -0.01083 -0.01162 -0.95275 D9 1.09813 0.00001 -0.00074 -0.01087 -0.01160 1.08653 D10 -3.06627 -0.00002 -0.00080 -0.01122 -0.01202 -3.07829 D11 1.74533 0.00260 0.00000 0.00000 0.00000 1.74533 D12 -0.32375 0.00143 -0.00139 0.00073 -0.00067 -0.32442 D13 -2.54780 0.00134 -0.00118 0.00134 0.00016 -2.54764 D14 -1.29105 0.00121 -0.00167 -0.00325 -0.00492 -1.29598 D15 2.92305 0.00005 -0.00307 -0.00252 -0.00559 2.91746 D16 0.69900 -0.00005 -0.00286 -0.00191 -0.00476 0.69423 D17 1.19050 0.00013 0.00161 -0.01124 -0.00964 1.18086 D18 -3.01490 0.00018 0.00161 -0.01106 -0.00945 -3.02435 D19 -0.92268 0.00016 0.00163 -0.01151 -0.00988 -0.93256 D20 -0.88118 -0.00052 0.00060 -0.01148 -0.01087 -0.89205 D21 1.19661 -0.00048 0.00061 -0.01129 -0.01068 1.18593 D22 -2.99436 -0.00049 0.00063 -0.01175 -0.01112 -3.00547 D23 -2.86561 0.00012 0.00125 -0.01198 -0.01074 -2.87634 D24 -0.78782 0.00016 0.00125 -0.01180 -0.01055 -0.79837 D25 1.30440 0.00015 0.00127 -0.01226 -0.01098 1.29342 D26 1.23523 0.00010 -0.00041 -0.01090 -0.01131 1.22391 D27 -0.87500 0.00011 -0.00044 -0.01012 -0.01056 -0.88555 D28 -2.94350 0.00011 -0.00040 -0.00997 -0.01037 -2.95387 D29 -3.04772 -0.00044 -0.00083 -0.00923 -0.01006 -3.05779 D30 1.12524 -0.00042 -0.00086 -0.00844 -0.00931 1.11593 D31 -0.94326 -0.00042 -0.00083 -0.00829 -0.00912 -0.95238 D32 -1.05610 0.00027 -0.00026 -0.00952 -0.00978 -1.06588 D33 3.11686 0.00028 -0.00029 -0.00873 -0.00902 3.10784 D34 1.04836 0.00028 -0.00025 -0.00859 -0.00884 1.03952 D35 -3.11709 0.00004 -0.00022 0.00581 0.00559 -3.11150 D36 -1.03291 0.00003 -0.00020 0.00604 0.00584 -1.02706 D37 1.05215 0.00003 -0.00021 0.00588 0.00567 1.05782 D38 -0.99395 -0.00001 -0.00025 0.00408 0.00382 -0.99012 D39 1.09024 -0.00001 -0.00023 0.00430 0.00408 1.09432 D40 -3.10789 -0.00001 -0.00024 0.00414 0.00391 -3.10399 D41 1.08389 -0.00001 -0.00027 0.00414 0.00387 1.08776 D42 -3.11511 -0.00001 -0.00025 0.00437 0.00412 -3.11099 D43 -1.03005 -0.00001 -0.00026 0.00421 0.00395 -1.02610 D44 -3.03385 -0.00003 -0.00024 -0.00804 -0.00828 -3.04213 D45 -0.94951 -0.00003 -0.00024 -0.00780 -0.00805 -0.95756 D46 1.16228 -0.00005 -0.00027 -0.00819 -0.00846 1.15382 D47 1.13295 0.00002 -0.00024 -0.00699 -0.00723 1.12571 D48 -3.06590 0.00002 -0.00025 -0.00676 -0.00701 -3.07290 D49 -0.95410 0.00001 -0.00028 -0.00714 -0.00742 -0.96152 D50 -0.96640 0.00001 -0.00022 -0.00726 -0.00748 -0.97388 D51 1.11794 0.00001 -0.00023 -0.00702 -0.00725 1.11069 D52 -3.05345 -0.00001 -0.00026 -0.00741 -0.00766 -3.06112 D53 1.15314 0.00000 0.00014 -0.00430 -0.00415 1.14899 D54 -1.98647 0.00000 0.00015 -0.00504 -0.00490 -1.99137 D55 -3.02948 -0.00002 0.00017 -0.00362 -0.00345 -3.03293 D56 0.11409 -0.00002 0.00017 -0.00437 -0.00420 0.10989 D57 -0.94054 0.00001 0.00020 -0.00334 -0.00315 -0.94368 D58 2.20303 0.00001 0.00020 -0.00409 -0.00389 2.19914 D59 -3.13889 0.00000 0.00000 -0.00062 -0.00061 -3.13950 D60 0.00584 -0.00001 0.00000 -0.00097 -0.00097 0.00487 D61 0.00083 0.00000 0.00000 0.00009 0.00010 0.00093 D62 -3.13764 -0.00001 0.00000 -0.00026 -0.00026 -3.13789 D63 3.13987 0.00000 -0.00001 0.00066 0.00066 3.14052 D64 -0.00446 0.00000 0.00000 0.00086 0.00086 -0.00360 D65 0.00019 0.00000 -0.00001 -0.00006 -0.00007 0.00012 D66 3.13905 0.00000 0.00000 0.00014 0.00013 3.13919 D67 -0.00132 0.00001 0.00001 0.00052 0.00053 -0.00079 D68 -3.14084 -0.00001 -0.00001 -0.00034 -0.00035 -3.14119 D69 3.13718 0.00002 0.00002 0.00086 0.00088 3.13806 D70 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00234 D71 0.00076 -0.00003 -0.00003 -0.00115 -0.00118 -0.00042 D72 -3.14047 -0.00001 -0.00001 -0.00028 -0.00029 -3.14076 D73 3.14028 -0.00001 -0.00001 -0.00029 -0.00030 3.13998 D74 -0.00095 0.00001 0.00001 0.00058 0.00059 -0.00036 D75 0.00024 0.00003 0.00003 0.00118 0.00121 0.00145 D76 -3.14060 0.00002 0.00002 0.00056 0.00058 -3.14002 D77 3.14147 0.00001 0.00000 0.00031 0.00032 -3.14139 D78 0.00064 0.00000 0.00000 -0.00031 -0.00031 0.00032 D79 -0.00073 -0.00001 -0.00001 -0.00058 -0.00059 -0.00131 D80 -3.13961 -0.00001 -0.00001 -0.00077 -0.00079 -3.14040 D81 3.14011 0.00000 0.00000 0.00005 0.00004 3.14016 D82 0.00122 0.00000 0.00000 -0.00015 -0.00016 0.00107 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.048617 0.001800 NO RMS Displacement 0.011126 0.001200 NO Predicted change in Energy=-7.138114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097817 0.080911 -0.178795 2 6 0 0.665683 0.875309 0.742891 3 6 0 1.640815 0.630547 1.878579 4 1 0 2.635478 0.938506 1.509330 5 6 0 1.798387 -0.822262 2.374570 6 1 0 2.271293 -1.465341 1.624676 7 1 0 2.432993 -0.857924 3.267533 8 1 0 0.831217 -1.266437 2.635446 9 14 0 1.258489 1.800725 3.360225 10 6 0 -0.363627 1.286026 4.187731 11 1 0 -0.622536 1.954374 5.017304 12 1 0 -1.184381 1.323730 3.461676 13 1 0 -0.322905 0.263994 4.581306 14 6 0 1.121559 3.598300 2.769933 15 1 0 1.005074 4.270299 3.628456 16 1 0 2.015070 3.919723 2.221391 17 1 0 0.257135 3.749226 2.113187 18 6 0 2.692873 1.686727 4.594565 19 6 0 3.975878 2.146549 4.238416 20 6 0 5.050935 2.073426 5.124407 21 6 0 4.867960 1.534877 6.399939 22 6 0 3.607271 1.073318 6.779191 23 6 0 2.536641 1.149335 5.885021 24 1 0 1.563242 0.784035 6.204292 25 1 0 3.456249 0.654018 7.770965 26 1 0 5.703089 1.476911 7.093435 27 1 0 6.030083 2.436663 4.821869 28 1 0 4.143396 2.573702 3.250851 29 6 0 0.158737 -1.405344 -0.406568 30 1 0 -0.854198 -1.830707 -0.429026 31 1 0 0.601749 -1.618346 -1.389882 32 1 0 0.733603 -1.948311 0.341825 33 1 0 -0.535257 0.594806 -0.905164 34 1 0 0.444775 1.935277 0.601885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342775 0.000000 3 C 2.629777 1.516765 0.000000 4 H 3.166222 2.114596 1.104780 0.000000 5 C 3.198020 2.612879 1.543208 2.132994 0.000000 6 H 3.219845 2.972234 2.203343 2.434013 1.095232 7 H 4.267509 3.535718 2.184557 2.521793 1.096075 8 H 3.205179 2.862907 2.197008 3.063539 1.095795 9 Si 4.102388 2.838706 1.926335 2.462790 2.853606 10 C 4.553217 3.618714 3.127239 4.035992 3.522319 11 H 5.570299 4.592875 4.089850 4.894132 4.533721 12 H 4.054832 3.318978 3.311862 4.307131 3.831969 13 H 4.782164 4.010541 3.360846 4.317873 3.248002 14 C 4.702666 3.425114 3.141926 3.309921 4.489518 15 H 5.733171 4.468516 4.088280 4.271974 5.304314 16 H 4.916628 3.643525 3.328103 3.127234 4.749404 17 H 4.328406 3.209988 3.419908 3.731127 4.831385 18 C 5.665503 4.427561 3.098213 3.175185 3.467493 19 C 6.230407 4.979171 3.649605 3.271689 4.126649 20 C 7.525122 6.313764 4.924046 4.493469 5.150310 21 C 8.255181 7.077878 5.628053 5.409038 5.584083 22 C 7.855871 6.717817 5.298962 5.360409 5.125034 23 C 6.622633 5.478785 4.138022 4.381882 4.093346 24 H 6.586779 5.535417 4.329131 4.818321 4.159598 25 H 8.649058 7.565055 6.165758 6.321604 5.835152 26 H 9.287261 8.128149 6.664318 6.393930 6.542216 27 H 8.108514 6.917564 5.584863 4.974006 5.875127 28 H 5.860306 4.611821 3.452810 2.824991 4.218946 29 C 1.504841 2.603771 3.400485 3.911335 3.280726 30 H 2.150171 3.317521 4.196177 4.858354 3.989150 31 H 2.146661 3.281938 4.101220 4.367948 4.029489 32 H 2.189295 2.852769 3.136104 3.648823 2.556130 33 H 1.092008 2.058403 3.533523 4.000184 4.267391 34 H 2.041693 1.091886 2.182379 2.572195 3.546646 6 7 8 9 10 6 H 0.000000 7 H 1.759000 0.000000 8 H 1.770604 1.769775 0.000000 9 Si 3.834722 2.908001 3.180463 0.000000 10 C 4.591522 3.642028 3.217500 1.892337 0.000000 11 H 5.619487 4.506327 4.261487 2.511529 1.096319 12 H 4.805744 4.228794 3.384413 2.491071 1.096455 13 H 4.296758 3.252641 2.731407 2.520592 1.095951 14 C 5.317327 4.671766 4.875248 1.896964 3.092336 15 H 6.206127 5.335531 5.627765 2.496991 3.330468 16 H 5.424080 4.908665 5.335654 2.521807 4.057222 17 H 5.611345 5.224242 5.075352 2.520808 3.279700 18 C 4.351265 2.881631 4.003134 1.895797 3.109383 19 C 4.773154 3.514252 4.909876 2.876633 4.424293 20 C 5.700650 4.346772 5.929219 4.191581 5.551112 21 C 6.208633 4.633199 6.189836 4.726395 5.685534 22 C 5.899038 4.176167 5.509225 4.211321 4.746466 23 C 5.005745 3.300163 4.393651 2.903890 3.363188 24 H 5.151108 3.475205 4.180545 3.035663 2.833961 25 H 6.608531 4.859416 6.078857 5.059616 5.275458 26 H 7.095167 5.548199 7.150858 5.813448 6.729383 27 H 6.290960 5.119504 6.746970 5.030798 6.527299 28 H 4.739524 3.834295 5.108417 2.988669 4.780074 29 C 2.931288 4.355563 3.118553 5.067254 5.350133 30 H 3.757643 5.041476 3.542599 5.657665 5.591881 31 H 3.449398 5.061937 4.047191 5.889386 6.362161 32 H 2.059965 3.554804 2.394823 4.841644 5.143524 33 H 4.303606 5.322813 4.226984 4.781768 5.142452 34 H 3.993304 4.342886 3.812568 2.879006 3.732738 11 12 13 14 15 11 H 0.000000 12 H 1.770130 0.000000 13 H 1.771231 1.765998 0.000000 14 C 3.285580 3.312030 4.060190 0.000000 15 H 3.153018 3.674751 4.326884 1.096455 0.000000 16 H 4.317024 4.302787 4.939603 1.096619 1.767152 17 H 3.525509 3.127207 4.309860 1.096049 1.768324 18 C 3.352951 4.055651 3.334555 3.074479 3.233710 19 C 4.667870 5.282862 4.705435 3.522948 3.702438 20 C 5.675731 6.496606 5.696241 4.827917 4.840776 21 C 5.677430 6.731182 5.645144 5.609828 5.485028 22 C 4.666024 5.833399 4.575149 5.350556 5.188376 23 C 3.373636 4.443987 3.265043 4.207572 4.144659 24 H 2.748865 3.919521 2.542061 4.462061 4.370414 25 H 5.090193 6.368197 4.960650 6.255389 6.020475 26 H 6.674716 7.787836 6.640374 6.647058 6.471510 27 H 6.672941 7.425446 6.718543 5.445499 5.480619 28 H 5.120355 5.476503 5.201221 3.226853 3.587491 29 C 6.427790 4.920887 5.281813 6.004468 7.015029 30 H 6.636492 5.019667 5.456507 6.603868 7.559254 31 H 7.437421 5.948419 6.328765 6.692358 7.747420 32 H 6.239405 4.911047 4.897315 6.067216 7.038945 33 H 6.077143 4.474593 5.500534 5.027162 6.036189 34 H 4.542626 3.347618 4.383869 2.814981 3.863470 16 17 18 19 20 16 H 0.000000 17 H 1.769495 0.000000 18 C 3.328309 4.042766 0.000000 19 C 3.325252 4.573207 1.408680 0.000000 20 C 4.588332 5.903921 2.447597 1.395018 0.000000 21 C 5.593454 6.673776 2.830801 2.417050 1.396601 22 C 5.604521 6.336836 2.446423 2.782666 2.413025 23 C 4.622691 5.116866 1.406583 2.403570 2.784629 24 H 5.089223 5.218756 2.163825 3.397341 3.872039 25 H 6.598454 7.198965 3.426186 3.869957 3.400296 26 H 6.580701 7.721704 3.917879 3.403352 2.158287 27 H 5.008222 6.510508 3.427980 2.155074 1.087291 28 H 2.720538 4.216534 2.167097 1.088948 2.141056 29 C 6.221614 5.738330 6.402662 6.983007 8.162545 30 H 6.951608 6.231658 7.084526 7.805973 8.997415 31 H 6.760841 6.418806 7.149119 7.565508 8.709788 32 H 6.293548 5.985538 5.927734 6.516414 7.595184 33 H 5.228249 4.437194 6.469940 7.015316 8.351503 34 H 3.004439 2.368471 4.588814 5.073232 6.456703 21 22 23 24 25 21 C 0.000000 22 C 1.395065 0.000000 23 C 2.418436 1.396985 0.000000 24 H 3.394585 2.142954 1.087605 0.000000 25 H 2.156051 1.087307 2.155876 2.460660 0.000000 26 H 1.087078 2.157334 3.404991 4.290570 2.486864 27 H 2.157325 3.399976 3.871905 4.959329 4.301118 28 H 3.394246 3.871404 3.398432 4.310791 4.958709 29 C 8.783520 8.346933 7.194784 7.104188 9.054646 30 H 9.523918 8.960829 7.761806 7.528731 9.591333 31 H 9.424684 9.111090 8.020479 8.022928 9.860676 32 H 8.119498 7.669934 6.601013 6.520930 8.329288 33 H 9.134715 8.742930 7.473331 7.415110 9.550437 34 H 7.303582 6.993101 5.736300 5.827803 7.880756 26 27 28 29 30 26 H 0.000000 27 H 2.487581 0.000000 28 H 4.289644 2.458957 0.000000 29 C 9.762033 8.750445 6.714687 0.000000 30 H 10.513124 9.652755 7.610273 1.098852 0.000000 31 H 10.371641 9.192157 7.186997 1.099334 1.757306 32 H 9.056057 8.206795 6.366924 1.088750 1.768941 33 H 10.181977 8.904776 6.563405 2.175046 2.492297 34 H 8.366612 7.018214 4.593953 3.501220 4.114941 31 32 33 34 31 H 0.000000 32 H 1.767787 0.000000 33 H 2.534912 3.103616 0.000000 34 H 4.076764 3.902986 2.242436 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1103496 0.3122535 0.2969573 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4056491231 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000777 0.000964 -0.000256 Rot= 1.000000 0.000088 0.000134 0.000327 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) = -796.932570483 A.U. after 10 cycles NFock= 10 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 -0.002700582 -0.000580126 0.002249216 2 6 0.004380787 0.001714192 -0.003416733 3 6 -0.001056930 -0.004086474 0.000087144 4 1 -0.000572591 0.003145049 0.001110838 5 6 -0.000046667 -0.000148622 -0.000031219 6 1 0.000007620 0.000036721 -0.000036532 7 1 0.000002527 0.000001134 0.000023371 8 1 0.000020670 -0.000017231 0.000009286 9 14 0.000061212 0.000012358 -0.000069288 10 6 -0.000000691 -0.000026061 0.000003112 11 1 -0.000006508 -0.000008035 0.000002644 12 1 0.000013479 -0.000000979 -0.000013347 13 1 -0.000004078 0.000000677 0.000002970 14 6 -0.000055252 -0.000011214 -0.000003815 15 1 -0.000013479 0.000007917 0.000003819 16 1 -0.000003086 -0.000025169 -0.000000118 17 1 0.000018170 0.000029952 0.000020243 18 6 0.000038325 0.000030699 -0.000032874 19 6 -0.000015668 0.000003370 -0.000012335 20 6 0.000012445 -0.000015595 0.000014213 21 6 -0.000003080 0.000028819 -0.000002733 22 6 -0.000010395 -0.000022616 -0.000011846 23 6 0.000010073 -0.000006500 0.000013078 24 1 -0.000014930 -0.000003621 0.000001244 25 1 0.000002131 0.000001606 0.000001989 26 1 -0.000000963 0.000001457 0.000000118 27 1 -0.000004425 0.000008118 -0.000008421 28 1 0.000003720 0.000002943 0.000010463 29 6 -0.000042665 -0.000022189 -0.000050922 30 1 0.000027150 -0.000016666 0.000018234 31 1 0.000014094 -0.000014616 0.000005131 32 1 -0.000012674 -0.000022409 0.000076496 33 1 0.000010447 0.000007502 0.000006526 34 1 -0.000058187 -0.000004391 0.000030046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380787 RMS 0.000862277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627304 RMS 0.000318998 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= -6.53D-06 DEPred=-7.14D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 1.2495D+00 1.7836D-01 Trust test= 9.14D-01 RLast= 5.95D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00088 0.00095 0.00101 0.00134 0.00185 Eigenvalues --- 0.00325 0.01071 0.01377 0.01933 0.02003 Eigenvalues --- 0.02083 0.02134 0.02146 0.02207 0.02233 Eigenvalues --- 0.02312 0.02478 0.02556 0.02917 0.03114 Eigenvalues --- 0.03185 0.03630 0.04369 0.04809 0.05045 Eigenvalues --- 0.05266 0.05390 0.05472 0.05596 0.05698 Eigenvalues --- 0.06980 0.07121 0.08617 0.09755 0.12964 Eigenvalues --- 0.13028 0.13138 0.13816 0.14661 0.14941 Eigenvalues --- 0.15216 0.15785 0.15925 0.15976 0.16004 Eigenvalues --- 0.16005 0.16025 0.16044 0.16125 0.16301 Eigenvalues --- 0.16395 0.16629 0.16788 0.17171 0.17768 Eigenvalues --- 0.18547 0.19142 0.19792 0.20084 0.20261 Eigenvalues --- 0.20468 0.21996 0.22047 0.23557 0.28534 Eigenvalues --- 0.30581 0.33140 0.33803 0.33821 0.33883 Eigenvalues --- 0.33995 0.34052 0.34084 0.34101 0.34119 Eigenvalues --- 0.34200 0.34273 0.34477 0.34649 0.34695 Eigenvalues --- 0.34739 0.35012 0.35076 0.35125 0.35130 Eigenvalues --- 0.35142 0.35154 0.41349 0.41407 0.44093 Eigenvalues --- 0.45572 0.46041 0.46386 0.48909 0.63735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.03315374D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92662 0.07338 Iteration 1 RMS(Cart)= 0.00381453 RMS(Int)= 0.00002151 Iteration 2 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 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 2.53748 -0.00005 0.00000 0.00002 0.00003 2.53750 R2 2.84374 0.00006 0.00003 0.00007 0.00009 2.84383 R3 2.06360 -0.00001 0.00000 -0.00001 -0.00001 2.06359 R4 2.86627 -0.00006 -0.00001 0.00003 0.00003 2.86630 R5 2.06337 0.00000 0.00000 0.00004 0.00003 2.06340 R6 2.08773 -0.00001 0.00001 -0.00001 0.00000 2.08773 R7 2.91624 0.00011 0.00000 0.00018 0.00018 2.91642 R8 3.64025 -0.00007 0.00001 -0.00047 -0.00047 3.63978 R9 2.06969 0.00000 -0.00001 0.00000 -0.00001 2.06968 R10 2.07128 0.00002 0.00001 0.00001 0.00002 2.07130 R11 2.07075 -0.00001 -0.00001 -0.00001 -0.00002 2.07073 R12 3.57600 0.00000 0.00002 0.00003 0.00005 3.57605 R13 3.58474 0.00000 0.00001 -0.00007 -0.00006 3.58468 R14 3.58254 0.00000 0.00000 -0.00001 -0.00001 3.58253 R15 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R16 2.07200 0.00000 0.00000 -0.00001 0.00000 2.07200 R17 2.07105 0.00000 0.00000 0.00003 0.00002 2.07107 R18 2.07200 0.00001 0.00000 0.00001 0.00001 2.07201 R19 2.07231 0.00000 0.00000 -0.00003 -0.00003 2.07228 R20 2.07123 -0.00002 -0.00001 -0.00003 -0.00003 2.07120 R21 2.66202 -0.00001 -0.00001 0.00004 0.00003 2.66205 R22 2.65806 0.00001 0.00002 -0.00003 -0.00002 2.65804 R23 2.63620 0.00001 0.00001 -0.00001 -0.00001 2.63620 R24 2.05781 -0.00001 0.00000 -0.00002 -0.00002 2.05780 R25 2.63919 0.00000 -0.00001 0.00002 0.00001 2.63921 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63629 0.00000 0.00001 -0.00002 0.00000 2.63629 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63992 -0.00002 -0.00001 0.00000 -0.00001 2.63991 R30 2.05471 0.00000 0.00000 0.00001 0.00000 2.05472 R31 2.05527 0.00002 0.00000 0.00003 0.00003 2.05531 R32 2.07653 -0.00002 0.00000 -0.00010 -0.00009 2.07644 R33 2.07744 0.00000 0.00000 0.00008 0.00009 2.07753 R34 2.05744 0.00006 -0.00002 0.00008 0.00006 2.05750 A1 2.30646 -0.00011 0.00005 -0.00007 -0.00001 2.30644 A2 2.00792 0.00004 -0.00005 0.00010 0.00005 2.00797 A3 1.96879 0.00007 -0.00001 -0.00003 -0.00004 1.96875 A4 2.33279 -0.00019 0.00006 -0.00031 -0.00025 2.33254 A5 1.98244 0.00020 0.00001 0.00002 0.00003 1.98247 A6 1.96429 0.00010 -0.00009 0.00022 0.00013 1.96442 A7 1.85833 -0.00001 -0.00010 -0.00057 -0.00067 1.85766 A8 2.04678 0.00016 0.00009 -0.00017 -0.00008 2.04670 A9 1.92867 -0.00028 0.00002 0.00017 0.00019 1.92886 A10 1.85242 0.00087 -0.00002 -0.00032 -0.00034 1.85208 A11 1.84049 -0.00096 0.00003 0.00011 0.00014 1.84062 A12 1.92297 0.00013 -0.00002 0.00071 0.00069 1.92366 A13 1.95713 -0.00008 -0.00001 -0.00041 -0.00041 1.95672 A14 1.93007 0.00001 0.00005 -0.00024 -0.00020 1.92987 A15 1.94765 0.00005 -0.00004 0.00036 0.00032 1.94797 A16 1.86368 0.00003 -0.00003 0.00028 0.00025 1.86392 A17 1.88189 0.00001 0.00001 0.00016 0.00018 1.88207 A18 1.87956 -0.00002 0.00002 -0.00014 -0.00012 1.87943 A19 1.91904 -0.00003 0.00002 -0.00042 -0.00040 1.91864 A20 1.92903 0.00003 0.00011 -0.00003 0.00008 1.92911 A21 1.89030 -0.00001 -0.00010 0.00039 0.00028 1.89058 A22 1.90916 0.00000 -0.00002 -0.00008 -0.00010 1.90906 A23 1.92570 0.00001 -0.00001 0.00001 0.00000 1.92570 A24 1.89041 0.00000 0.00001 0.00014 0.00015 1.89057 A25 1.94714 0.00001 0.00000 0.00021 0.00021 1.94734 A26 1.92063 -0.00003 -0.00003 -0.00003 -0.00005 1.92057 A27 1.95933 0.00001 0.00002 -0.00013 -0.00011 1.95922 A28 1.87898 0.00001 0.00000 0.00003 0.00003 1.87901 A29 1.88131 -0.00001 -0.00001 -0.00004 -0.00004 1.88127 A30 1.87306 0.00001 0.00001 -0.00005 -0.00003 1.87303 A31 1.92281 0.00001 -0.00002 -0.00009 -0.00011 1.92270 A32 1.95475 -0.00005 0.00000 0.00006 0.00006 1.95481 A33 1.95397 0.00006 0.00005 -0.00008 -0.00003 1.95394 A34 1.87401 0.00001 0.00000 0.00007 0.00006 1.87407 A35 1.87652 -0.00003 -0.00003 0.00003 0.00000 1.87653 A36 1.87813 -0.00001 -0.00001 0.00002 0.00001 1.87814 A37 2.10003 0.00006 0.00004 0.00000 0.00003 2.10006 A38 2.13681 -0.00006 -0.00005 0.00002 -0.00002 2.13679 A39 2.04634 0.00001 0.00001 -0.00002 -0.00001 2.04633 A40 2.12258 -0.00001 -0.00001 0.00000 -0.00001 2.12257 A41 2.09144 0.00001 0.00001 0.00002 0.00003 2.09147 A42 2.06916 0.00000 0.00000 -0.00002 -0.00002 2.06914 A43 2.09359 0.00000 0.00000 0.00001 0.00000 2.09359 A44 2.09412 -0.00001 -0.00001 0.00000 -0.00001 2.09411 A45 2.09548 0.00001 0.00001 0.00000 0.00001 2.09548 A46 2.08778 0.00000 0.00001 -0.00001 0.00000 2.08778 A47 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A48 2.09805 -0.00001 -0.00001 0.00001 0.00000 2.09806 A49 2.09504 -0.00001 -0.00001 0.00000 0.00000 2.09504 A50 2.09563 0.00000 0.00000 0.00003 0.00003 2.09566 A51 2.09251 0.00000 0.00001 -0.00004 -0.00003 2.09249 A52 2.12104 0.00000 0.00000 0.00002 0.00002 2.12105 A53 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A54 2.07115 0.00000 0.00001 -0.00004 -0.00004 2.07112 A55 1.92633 0.00002 -0.00002 -0.00044 -0.00046 1.92587 A56 1.92097 0.00004 0.00003 0.00050 0.00054 1.92151 A57 1.99312 -0.00004 0.00000 -0.00001 -0.00001 1.99311 A58 1.85271 0.00000 0.00000 0.00011 0.00011 1.85282 A59 1.88359 -0.00003 -0.00001 -0.00025 -0.00026 1.88333 A60 1.88120 0.00001 0.00001 0.00009 0.00009 1.88129 D1 0.06116 -0.00060 0.00040 0.00260 0.00300 0.06416 D2 3.10169 0.00075 0.00003 0.00172 0.00176 3.10344 D3 -3.08661 -0.00062 0.00027 0.00202 0.00229 -3.08432 D4 -0.04608 0.00072 -0.00010 0.00114 0.00105 -0.04503 D5 2.18277 -0.00002 0.00073 0.01074 0.01146 2.19424 D6 -2.06113 0.00001 0.00073 0.01092 0.01165 -2.04948 D7 0.05723 0.00003 0.00076 0.01141 0.01216 0.06940 D8 -0.95275 0.00000 0.00085 0.01131 0.01216 -0.94059 D9 1.08653 0.00003 0.00085 0.01149 0.01234 1.09887 D10 -3.07829 0.00005 0.00088 0.01198 0.01286 -3.06543 D11 1.74533 0.00263 0.00000 0.00000 0.00000 1.74533 D12 -0.32442 0.00141 0.00005 0.00094 0.00098 -0.32344 D13 -2.54764 0.00135 -0.00001 -0.00009 -0.00010 -2.54775 D14 -1.29598 0.00129 0.00036 0.00088 0.00124 -1.29474 D15 2.91746 0.00007 0.00041 0.00181 0.00222 2.91968 D16 0.69423 0.00001 0.00035 0.00078 0.00113 0.69537 D17 1.18086 0.00030 0.00071 -0.00379 -0.00308 1.17778 D18 -3.02435 0.00029 0.00069 -0.00387 -0.00318 -3.02753 D19 -0.93256 0.00030 0.00073 -0.00398 -0.00325 -0.93581 D20 -0.89205 -0.00045 0.00080 -0.00272 -0.00193 -0.89397 D21 1.18593 -0.00045 0.00078 -0.00280 -0.00202 1.18391 D22 -3.00547 -0.00044 0.00082 -0.00291 -0.00209 -3.00757 D23 -2.87634 0.00016 0.00079 -0.00303 -0.00224 -2.87858 D24 -0.79837 0.00015 0.00077 -0.00311 -0.00233 -0.80070 D25 1.29342 0.00016 0.00081 -0.00321 -0.00240 1.29101 D26 1.22391 0.00024 0.00083 -0.00179 -0.00096 1.22296 D27 -0.88555 0.00025 0.00077 -0.00139 -0.00062 -0.88617 D28 -2.95387 0.00024 0.00076 -0.00178 -0.00102 -2.95489 D29 -3.05779 -0.00042 0.00074 -0.00231 -0.00157 -3.05936 D30 1.11593 -0.00041 0.00068 -0.00192 -0.00123 1.11470 D31 -0.95238 -0.00042 0.00067 -0.00231 -0.00164 -0.95402 D32 -1.06588 0.00015 0.00072 -0.00228 -0.00157 -1.06745 D33 3.10784 0.00016 0.00066 -0.00189 -0.00123 3.10661 D34 1.03952 0.00015 0.00065 -0.00228 -0.00163 1.03789 D35 -3.11150 0.00000 -0.00041 0.00194 0.00153 -3.10997 D36 -1.02706 -0.00001 -0.00043 0.00210 0.00167 -1.02539 D37 1.05782 -0.00001 -0.00042 0.00194 0.00152 1.05934 D38 -0.99012 0.00001 -0.00028 0.00159 0.00131 -0.98881 D39 1.09432 0.00000 -0.00030 0.00175 0.00145 1.09576 D40 -3.10399 0.00000 -0.00029 0.00158 0.00130 -3.10269 D41 1.08776 0.00001 -0.00028 0.00172 0.00144 1.08920 D42 -3.11099 0.00001 -0.00030 0.00188 0.00157 -3.10941 D43 -1.02610 0.00000 -0.00029 0.00171 0.00142 -1.02468 D44 -3.04213 0.00000 0.00061 -0.00031 0.00029 -3.04183 D45 -0.95756 -0.00001 0.00059 -0.00025 0.00034 -0.95722 D46 1.15382 -0.00001 0.00062 -0.00024 0.00038 1.15420 D47 1.12571 0.00002 0.00053 0.00028 0.00081 1.12652 D48 -3.07290 0.00001 0.00051 0.00034 0.00086 -3.07204 D49 -0.96152 0.00001 0.00054 0.00035 0.00090 -0.96062 D50 -0.97388 0.00000 0.00055 0.00023 0.00078 -0.97311 D51 1.11069 0.00000 0.00053 0.00029 0.00082 1.11151 D52 -3.06112 0.00000 0.00056 0.00030 0.00086 -3.06026 D53 1.14899 0.00001 0.00030 -0.00063 -0.00033 1.14866 D54 -1.99137 0.00002 0.00036 -0.00049 -0.00013 -1.99151 D55 -3.03293 -0.00001 0.00025 -0.00090 -0.00064 -3.03357 D56 0.10989 -0.00001 0.00031 -0.00076 -0.00045 0.10944 D57 -0.94368 -0.00001 0.00023 -0.00090 -0.00067 -0.94435 D58 2.19914 -0.00001 0.00029 -0.00076 -0.00048 2.19866 D59 -3.13950 0.00000 0.00004 0.00010 0.00014 -3.13935 D60 0.00487 0.00000 0.00007 0.00009 0.00017 0.00503 D61 0.00093 0.00000 -0.00001 -0.00003 -0.00004 0.00089 D62 -3.13789 0.00000 0.00002 -0.00004 -0.00002 -3.13791 D63 3.14052 0.00000 -0.00005 -0.00009 -0.00014 3.14038 D64 -0.00360 0.00000 -0.00006 -0.00016 -0.00022 -0.00383 D65 0.00012 0.00000 0.00001 0.00004 0.00005 0.00017 D66 3.13919 0.00000 -0.00001 -0.00003 -0.00004 3.13915 D67 -0.00079 0.00000 -0.00004 -0.00005 -0.00009 -0.00088 D68 -3.14119 0.00000 0.00003 0.00002 0.00004 -3.14114 D69 3.13806 0.00000 -0.00006 -0.00005 -0.00011 3.13795 D70 -0.00234 0.00000 0.00000 0.00002 0.00002 -0.00231 D71 -0.00042 0.00001 0.00009 0.00013 0.00022 -0.00020 D72 -3.14076 0.00000 0.00002 0.00003 0.00005 -3.14071 D73 3.13998 0.00000 0.00002 0.00006 0.00008 3.14006 D74 -0.00036 0.00000 -0.00004 -0.00004 -0.00009 -0.00045 D75 0.00145 -0.00001 -0.00009 -0.00012 -0.00021 0.00124 D76 -3.14002 0.00000 -0.00004 -0.00001 -0.00005 -3.14007 D77 -3.14139 0.00000 -0.00002 -0.00002 -0.00004 -3.14144 D78 0.00032 0.00000 0.00002 0.00009 0.00011 0.00044 D79 -0.00131 0.00000 0.00004 0.00003 0.00008 -0.00123 D80 -3.14040 0.00000 0.00006 0.00010 0.00016 -3.14024 D81 3.14016 0.00000 0.00000 -0.00008 -0.00008 3.14008 D82 0.00107 0.00000 0.00001 -0.00001 0.00001 0.00107 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.025278 0.001800 NO RMS Displacement 0.003815 0.001200 NO Predicted change in Energy=-1.149821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097295 0.080677 -0.178441 2 6 0 0.664843 0.875701 0.742921 3 6 0 1.640797 0.631601 1.878063 4 1 0 2.634707 0.940613 1.507670 5 6 0 1.800752 -0.821465 2.372836 6 1 0 2.271562 -1.463568 1.620795 7 1 0 2.438401 -0.857041 3.263644 8 1 0 0.834861 -1.266514 2.636896 9 14 0 1.258752 1.801109 3.359991 10 6 0 -0.363404 1.285633 4.186992 11 1 0 -0.623533 1.954256 5.015962 12 1 0 -1.183722 1.321977 3.460380 13 1 0 -0.321916 0.263904 4.581303 14 6 0 1.121257 3.598848 2.770429 15 1 0 1.005212 4.270440 3.629337 16 1 0 2.014341 3.920616 2.221420 17 1 0 0.256377 3.749888 2.114340 18 6 0 2.692955 1.686836 4.594506 19 6 0 3.976125 2.146405 4.238557 20 6 0 5.051060 2.072898 5.124659 21 6 0 4.867788 1.534315 6.400141 22 6 0 3.606982 1.072869 6.779130 23 6 0 2.536479 1.149263 5.884848 24 1 0 1.562948 0.784168 6.204006 25 1 0 3.455705 0.653492 7.770837 26 1 0 5.702813 1.476093 7.093739 27 1 0 6.030316 2.435982 4.822286 28 1 0 4.143875 2.573675 3.251092 29 6 0 0.156920 -1.405995 -0.404145 30 1 0 -0.856988 -1.828071 -0.438923 31 1 0 0.611814 -1.621711 -1.381474 32 1 0 0.720227 -1.949974 0.352307 33 1 0 -0.534862 0.594143 -0.905906 34 1 0 0.443848 1.935582 0.601260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342789 0.000000 3 C 2.629663 1.516780 0.000000 4 H 3.165584 2.114101 1.104779 0.000000 5 C 3.197599 2.612907 1.543304 2.132817 0.000000 6 H 3.217046 2.970588 2.203131 2.434083 1.095228 7 H 4.267088 3.535809 2.184505 2.520623 1.096084 8 H 3.207031 2.864460 2.197317 3.063659 1.095784 9 Si 4.102362 2.838691 1.926089 2.462682 2.854144 10 C 4.552051 3.617591 3.126617 4.035650 3.523435 11 H 5.568816 4.591522 4.089379 4.894049 4.535185 12 H 4.052511 3.316766 3.310326 4.305684 3.831995 13 H 4.781681 4.010133 3.360796 4.318191 3.249780 14 C 4.703388 3.425585 3.141781 3.309276 4.489873 15 H 5.733899 4.468949 4.088041 4.271355 5.304637 16 H 4.917268 3.643983 3.327919 3.126454 4.749303 17 H 4.329580 3.210698 3.419965 3.730487 4.832099 18 C 5.665529 4.427853 3.098324 3.176286 3.467480 19 C 6.230765 4.979834 3.649701 3.272779 4.125702 20 C 7.525397 6.314413 4.924186 4.494824 5.149211 21 C 8.255205 7.078324 5.628281 5.410675 5.583511 22 C 7.855581 6.717952 5.299156 5.362005 5.125076 23 C 6.622309 5.478802 4.138181 4.383249 4.093812 24 H 6.586249 5.535199 4.329333 4.819618 4.160826 25 H 8.648587 7.565044 6.165967 6.323269 5.835476 26 H 9.287283 8.128623 6.664564 6.395637 6.541543 27 H 8.108975 6.918381 5.584990 4.975235 5.873668 28 H 5.861019 4.612776 3.452862 2.825597 4.217645 29 C 1.504889 2.603820 3.400318 3.911654 3.279555 30 H 2.149843 3.320107 4.202065 4.862795 3.997853 31 H 2.147125 3.279167 4.093997 4.359444 4.018558 32 H 2.189357 2.853084 3.136864 3.654530 2.554134 33 H 1.092005 2.058445 3.533466 3.998945 4.267223 34 H 2.041740 1.091904 2.182494 2.571266 3.546967 6 7 8 9 10 6 H 0.000000 7 H 1.759165 0.000000 8 H 1.770707 1.769695 0.000000 9 Si 3.835193 2.909746 3.180073 0.000000 10 C 4.592006 3.646057 3.217467 1.892362 0.000000 11 H 5.620522 4.511037 4.261482 2.511711 1.096319 12 H 4.804407 4.231619 3.384241 2.491049 1.096453 13 H 4.298244 3.257620 2.731489 2.520538 1.095962 14 C 5.317228 4.672588 4.875613 1.896932 3.092221 15 H 6.206185 5.336556 5.627772 2.496883 3.330640 16 H 5.423684 4.908367 5.335739 2.521818 4.057127 17 H 5.611122 5.225507 5.076613 2.520742 3.279111 18 C 4.352651 2.882239 4.000878 1.895791 3.109399 19 C 4.773900 3.512227 4.907226 2.876669 4.424375 20 C 5.701690 4.344411 5.925957 4.191602 5.551164 21 C 6.210462 4.632291 6.186369 4.726398 5.685529 22 C 5.901295 4.177174 5.505949 4.211298 4.746410 23 C 5.007915 3.302361 4.390976 2.903859 3.363129 24 H 5.153667 3.479327 4.178479 3.035643 2.833840 25 H 6.611138 4.861214 6.075573 5.059564 5.275333 26 H 7.097056 5.547029 7.147188 5.813449 6.729371 27 H 6.291603 5.116173 6.743675 5.030825 6.527370 28 H 4.739489 3.831268 5.106257 2.988754 4.780222 29 C 2.928380 4.354214 3.118812 5.066386 5.347349 30 H 3.763393 5.050890 3.555048 5.663838 5.598024 31 H 3.434151 5.049580 4.040200 5.883513 6.357006 32 H 2.062109 3.552816 2.387385 4.838057 5.133051 33 H 4.300513 5.322723 4.229614 4.782436 5.142487 34 H 3.991768 4.343417 3.814462 2.879713 3.732501 11 12 13 14 15 11 H 0.000000 12 H 1.770149 0.000000 13 H 1.771212 1.765984 0.000000 14 C 3.285026 3.312568 4.060033 0.000000 15 H 3.152816 3.676060 4.326643 1.096461 0.000000 16 H 4.316759 4.302970 4.939503 1.096605 1.767186 17 H 3.523911 3.127373 4.309573 1.096031 1.768317 18 C 3.353839 4.055613 3.333820 3.074619 3.233425 19 C 4.668847 5.282922 4.704725 3.523530 3.702566 20 C 5.676874 6.496632 5.695311 4.828486 4.840875 21 C 5.678636 6.731127 5.644036 5.610134 5.484818 22 C 4.667211 5.833267 4.573959 5.350615 5.187954 23 C 3.374708 4.443847 3.263972 4.207485 4.144136 24 H 2.749774 3.919302 2.540975 4.461723 4.369678 25 H 5.091316 6.367982 4.959367 6.255305 6.019904 26 H 6.675961 7.787774 6.639209 6.647387 6.471315 27 H 6.674075 7.425507 6.717652 5.446213 5.480880 28 H 5.121194 5.476663 5.200749 3.227729 3.587936 29 C 6.424792 4.916676 5.279445 6.004691 7.015019 30 H 6.642009 5.023358 5.464919 6.607938 7.563754 31 H 7.432417 5.944140 6.323141 6.689699 7.744704 32 H 6.228835 4.898041 4.885870 6.066100 7.036597 33 H 6.076701 4.473837 5.501261 5.028560 6.037832 34 H 4.541943 3.346649 4.384250 2.816138 3.864705 16 17 18 19 20 16 H 0.000000 17 H 1.769477 0.000000 18 C 3.328938 4.042811 0.000000 19 C 3.326449 4.573837 1.408697 0.000000 20 C 4.589611 5.904516 2.447604 1.395015 0.000000 21 C 5.594489 6.673977 2.830809 2.417057 1.396608 22 C 5.605256 6.336659 2.446423 2.782671 2.413026 23 C 4.623173 5.116527 1.406575 2.403569 2.784619 24 H 5.089406 5.218045 2.163843 3.397367 3.872046 25 H 6.599064 7.198564 3.426174 3.869964 3.400313 26 H 6.581794 7.721932 3.917885 3.403356 2.158294 27 H 5.009661 6.511352 3.427985 2.155063 1.087291 28 H 2.722020 4.217621 2.167120 1.088939 2.141032 29 C 6.222249 5.738971 6.401842 6.982876 8.162290 30 H 6.954808 6.234770 7.091691 7.812443 9.004223 31 H 6.757612 6.418811 7.140726 7.556589 8.699817 32 H 6.295406 5.984007 5.925731 6.517985 7.597036 33 H 5.229151 4.439219 6.470496 7.015983 8.352063 34 H 3.005283 2.369866 4.589811 5.074580 6.458049 21 22 23 24 25 21 C 0.000000 22 C 1.395062 0.000000 23 C 2.418428 1.396979 0.000000 24 H 3.394577 2.142939 1.087621 0.000000 25 H 2.156069 1.087310 2.155856 2.460602 0.000000 26 H 1.087076 2.157331 3.404982 4.290555 2.486891 27 H 2.157337 3.399981 3.871896 4.959337 4.301145 28 H 3.394235 3.871399 3.398432 4.310826 4.958706 29 C 8.782711 8.345486 7.193266 7.102210 9.052833 30 H 9.531606 8.968990 7.769828 7.537135 9.599877 31 H 9.414210 9.100948 8.011371 8.014513 9.850333 32 H 8.119041 7.666485 6.596442 6.513685 8.324389 33 H 9.135145 8.743217 7.473663 7.415374 9.550603 34 H 7.304744 6.993981 5.737047 5.828285 7.881489 26 27 28 29 30 26 H 0.000000 27 H 2.487599 0.000000 28 H 4.289628 2.458917 0.000000 29 C 9.761231 8.750608 6.715232 0.000000 30 H 10.520907 9.659059 7.615787 1.098802 0.000000 31 H 10.360690 9.182139 7.178954 1.099380 1.757375 32 H 9.055993 8.210625 6.370849 1.088783 1.768760 33 H 10.182375 8.905398 6.564279 2.175058 2.487762 34 H 8.367803 7.019693 4.595538 3.501328 4.115730 31 32 33 34 31 H 0.000000 32 H 1.767911 0.000000 33 H 2.539891 3.103367 0.000000 34 H 4.076001 3.903320 2.242516 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1103606 0.3122851 0.2969644 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4134739717 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000384 0.000265 0.000139 Rot= 1.000000 -0.000010 -0.000025 0.000010 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) = -796.932572001 A.U. after 9 cycles NFock= 9 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 -0.002776947 -0.000588198 0.002293842 2 6 0.004399776 0.001688149 -0.003448532 3 6 -0.001067844 -0.004153363 0.000039679 4 1 -0.000560180 0.003149237 0.001121308 5 6 -0.000011443 -0.000058893 -0.000012241 6 1 0.000002912 0.000019346 -0.000027491 7 1 -0.000001274 0.000001106 0.000012815 8 1 0.000010545 -0.000007367 0.000011625 9 14 -0.000001030 0.000001108 -0.000002676 10 6 0.000007296 -0.000030582 0.000019151 11 1 -0.000004016 -0.000006741 0.000001623 12 1 0.000013249 0.000002408 -0.000015239 13 1 -0.000008408 0.000002863 -0.000000083 14 6 -0.000044006 -0.000011247 0.000002726 15 1 -0.000010997 0.000008727 -0.000002493 16 1 0.000004575 -0.000017662 -0.000000930 17 1 0.000008901 0.000027747 0.000009527 18 6 0.000055234 0.000031100 -0.000051221 19 6 -0.000024940 -0.000002243 -0.000004046 20 6 0.000010474 -0.000002914 0.000024736 21 6 0.000003674 0.000011378 -0.000013720 22 6 -0.000013135 -0.000007032 -0.000004550 23 6 -0.000007540 -0.000010204 0.000021337 24 1 -0.000004541 -0.000003344 -0.000007099 25 1 0.000005832 0.000001567 0.000000404 26 1 0.000000106 0.000002483 0.000000643 27 1 -0.000004134 0.000006807 -0.000007098 28 1 0.000001986 0.000003484 0.000001950 29 6 -0.000016239 -0.000037977 -0.000046464 30 1 0.000026313 -0.000006759 0.000012009 31 1 0.000004446 -0.000020213 0.000004569 32 1 0.000002161 -0.000003635 0.000033456 33 1 0.000011182 0.000017312 0.000013764 34 1 -0.000011991 -0.000006446 0.000018721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399776 RMS 0.000870701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002635048 RMS 0.000318563 Search for a local minimum. Step number 4 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 4 DE= -1.52D-06 DEPred=-1.15D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.2495D+00 9.5365D-02 Trust test= 1.32D+00 RLast= 3.18D-02 DXMaxT set to 7.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00085 0.00091 0.00100 0.00134 0.00175 Eigenvalues --- 0.00325 0.01049 0.01369 0.01887 0.02003 Eigenvalues --- 0.02083 0.02134 0.02145 0.02208 0.02232 Eigenvalues --- 0.02311 0.02442 0.02508 0.02903 0.03105 Eigenvalues --- 0.03157 0.03618 0.04357 0.04829 0.04998 Eigenvalues --- 0.05267 0.05390 0.05476 0.05596 0.05688 Eigenvalues --- 0.06941 0.07104 0.08609 0.09755 0.12599 Eigenvalues --- 0.13017 0.13182 0.13844 0.14726 0.15020 Eigenvalues --- 0.15234 0.15797 0.15879 0.15970 0.16003 Eigenvalues --- 0.16011 0.16029 0.16043 0.16131 0.16257 Eigenvalues --- 0.16416 0.16644 0.16710 0.17287 0.17589 Eigenvalues --- 0.18557 0.18868 0.19798 0.20079 0.20240 Eigenvalues --- 0.20503 0.21997 0.22032 0.23570 0.28253 Eigenvalues --- 0.30492 0.33063 0.33800 0.33822 0.33879 Eigenvalues --- 0.33976 0.34060 0.34084 0.34101 0.34120 Eigenvalues --- 0.34173 0.34277 0.34491 0.34647 0.34683 Eigenvalues --- 0.34739 0.35000 0.35083 0.35124 0.35129 Eigenvalues --- 0.35146 0.35154 0.41354 0.41405 0.44121 Eigenvalues --- 0.45558 0.46008 0.46145 0.46425 0.62076 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.18569394D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50798 -0.46932 -0.03865 Iteration 1 RMS(Cart)= 0.00295121 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 -0.00004 0.00001 -0.00005 -0.00003 2.53747 R2 2.84383 0.00007 0.00003 0.00020 0.00023 2.84406 R3 2.06359 -0.00001 0.00000 -0.00002 -0.00002 2.06357 R4 2.86630 -0.00005 0.00002 -0.00007 -0.00006 2.86624 R5 2.06340 -0.00001 0.00002 -0.00001 0.00000 2.06340 R6 2.08773 0.00000 -0.00001 0.00004 0.00003 2.08776 R7 2.91642 0.00004 0.00009 -0.00003 0.00006 2.91648 R8 3.63978 -0.00002 -0.00024 -0.00001 -0.00025 3.63953 R9 2.06968 0.00001 0.00000 -0.00001 -0.00001 2.06968 R10 2.07130 0.00001 0.00000 0.00001 0.00001 2.07131 R11 2.07073 0.00000 -0.00001 0.00001 0.00001 2.07074 R12 3.57605 0.00000 0.00002 -0.00002 0.00000 3.57604 R13 3.58468 0.00001 -0.00004 0.00007 0.00004 3.58472 R14 3.58253 0.00000 0.00000 -0.00003 -0.00004 3.58249 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R17 2.07107 -0.00001 0.00001 -0.00002 -0.00001 2.07106 R18 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R19 2.07228 0.00000 -0.00002 0.00003 0.00001 2.07230 R20 2.07120 -0.00001 -0.00001 -0.00003 -0.00004 2.07116 R21 2.66205 -0.00002 0.00002 -0.00007 -0.00005 2.66200 R22 2.65804 0.00001 -0.00002 0.00006 0.00005 2.65809 R23 2.63620 0.00002 -0.00001 0.00005 0.00004 2.63624 R24 2.05780 0.00000 -0.00001 0.00000 -0.00001 2.05779 R25 2.63921 -0.00001 0.00001 -0.00003 -0.00002 2.63918 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63629 0.00001 -0.00001 0.00003 0.00002 2.63631 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63991 -0.00001 0.00000 -0.00004 -0.00004 2.63987 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05531 0.00000 0.00001 0.00000 0.00001 2.05532 R32 2.07644 -0.00002 -0.00005 -0.00004 -0.00009 2.07634 R33 2.07753 0.00000 0.00004 -0.00002 0.00003 2.07755 R34 2.05750 0.00003 0.00004 0.00000 0.00004 2.05755 A1 2.30644 -0.00006 -0.00004 0.00001 -0.00003 2.30642 A2 2.00797 0.00000 0.00005 -0.00015 -0.00010 2.00787 A3 1.96875 0.00006 -0.00002 0.00014 0.00012 1.96888 A4 2.33254 -0.00007 -0.00016 -0.00003 -0.00019 2.33236 A5 1.98247 0.00015 0.00001 0.00011 0.00012 1.98259 A6 1.96442 0.00002 0.00011 -0.00010 0.00001 1.96443 A7 1.85766 -0.00002 -0.00029 -0.00026 -0.00055 1.85711 A8 2.04670 0.00023 -0.00009 0.00008 -0.00001 2.04669 A9 1.92886 -0.00030 0.00009 -0.00016 -0.00008 1.92879 A10 1.85208 0.00087 -0.00016 0.00004 -0.00012 1.85196 A11 1.84062 -0.00095 0.00006 -0.00007 -0.00001 1.84061 A12 1.92366 0.00007 0.00036 0.00034 0.00071 1.92437 A13 1.95672 -0.00004 -0.00021 -0.00011 -0.00031 1.95641 A14 1.92987 0.00001 -0.00012 0.00003 -0.00009 1.92978 A15 1.94797 0.00002 0.00019 0.00003 0.00022 1.94819 A16 1.86392 0.00002 0.00014 0.00010 0.00024 1.86417 A17 1.88207 0.00001 0.00008 0.00005 0.00014 1.88221 A18 1.87943 -0.00001 -0.00007 -0.00012 -0.00019 1.87924 A19 1.91864 -0.00001 -0.00021 -0.00002 -0.00023 1.91841 A20 1.92911 0.00001 -0.00002 -0.00023 -0.00024 1.92886 A21 1.89058 -0.00001 0.00020 -0.00003 0.00017 1.89075 A22 1.90906 0.00000 -0.00004 0.00022 0.00018 1.90924 A23 1.92570 0.00001 0.00001 0.00011 0.00012 1.92581 A24 1.89057 0.00000 0.00007 -0.00006 0.00001 1.89057 A25 1.94734 0.00001 0.00010 0.00019 0.00029 1.94764 A26 1.92057 -0.00004 -0.00001 -0.00040 -0.00041 1.92016 A27 1.95922 0.00002 -0.00007 0.00014 0.00008 1.95930 A28 1.87901 0.00001 0.00002 0.00002 0.00004 1.87904 A29 1.88127 -0.00001 -0.00002 0.00004 0.00003 1.88129 A30 1.87303 0.00001 -0.00002 0.00000 -0.00002 1.87300 A31 1.92270 0.00001 -0.00004 0.00012 0.00008 1.92278 A32 1.95481 -0.00004 0.00003 -0.00044 -0.00041 1.95440 A33 1.95394 0.00005 -0.00004 0.00047 0.00043 1.95437 A34 1.87407 0.00001 0.00003 -0.00003 0.00000 1.87408 A35 1.87653 -0.00003 0.00002 -0.00008 -0.00007 1.87646 A36 1.87814 -0.00001 0.00001 -0.00004 -0.00003 1.87811 A37 2.10006 0.00005 0.00000 0.00037 0.00037 2.10044 A38 2.13679 -0.00006 0.00001 -0.00039 -0.00038 2.13641 A39 2.04633 0.00001 -0.00001 0.00002 0.00001 2.04634 A40 2.12257 -0.00001 0.00000 -0.00003 -0.00003 2.12255 A41 2.09147 0.00001 0.00001 0.00006 0.00007 2.09154 A42 2.06914 0.00000 -0.00001 -0.00003 -0.00004 2.06910 A43 2.09359 0.00000 0.00000 0.00002 0.00002 2.09362 A44 2.09411 -0.00001 0.00000 -0.00007 -0.00007 2.09403 A45 2.09548 0.00001 0.00000 0.00005 0.00005 2.09554 A46 2.08778 0.00000 -0.00001 0.00000 0.00000 2.08778 A47 2.09735 0.00000 0.00000 0.00002 0.00002 2.09738 A48 2.09806 0.00000 0.00001 -0.00003 -0.00002 2.09803 A49 2.09504 0.00000 0.00000 -0.00002 -0.00002 2.09502 A50 2.09566 0.00000 0.00002 -0.00002 0.00000 2.09566 A51 2.09249 0.00001 -0.00002 0.00003 0.00002 2.09250 A52 2.12105 0.00000 0.00001 0.00000 0.00001 2.12107 A53 2.09101 -0.00001 0.00001 -0.00005 -0.00004 2.09097 A54 2.07112 0.00001 -0.00002 0.00005 0.00003 2.07114 A55 1.92587 0.00001 -0.00022 0.00004 -0.00018 1.92569 A56 1.92151 0.00004 0.00026 0.00026 0.00052 1.92202 A57 1.99311 -0.00003 0.00000 -0.00017 -0.00018 1.99293 A58 1.85282 -0.00001 0.00006 0.00002 0.00007 1.85289 A59 1.88333 -0.00001 -0.00013 -0.00011 -0.00024 1.88309 A60 1.88129 0.00000 0.00004 -0.00002 0.00002 1.88131 D1 0.06416 -0.00065 0.00131 0.00029 0.00160 0.06576 D2 3.10344 0.00070 0.00088 0.00003 0.00090 3.10434 D3 -3.08432 -0.00066 0.00102 0.00015 0.00117 -3.08315 D4 -0.04503 0.00069 0.00058 -0.00011 0.00047 -0.04457 D5 2.19424 -0.00002 0.00544 -0.00099 0.00445 2.19868 D6 -2.04948 0.00000 0.00553 -0.00080 0.00474 -2.04475 D7 0.06940 0.00001 0.00578 -0.00075 0.00503 0.07443 D8 -0.94059 -0.00001 0.00573 -0.00085 0.00488 -0.93572 D9 1.09887 0.00001 0.00582 -0.00066 0.00517 1.10404 D10 -3.06543 0.00002 0.00607 -0.00061 0.00546 -3.05997 D11 1.74533 0.00264 0.00000 0.00000 0.00000 1.74533 D12 -0.32344 0.00139 0.00047 0.00010 0.00057 -0.32286 D13 -2.54775 0.00137 -0.00005 -0.00030 -0.00035 -2.54810 D14 -1.29474 0.00129 0.00044 0.00025 0.00069 -1.29405 D15 2.91968 0.00005 0.00091 0.00035 0.00127 2.92094 D16 0.69537 0.00003 0.00039 -0.00005 0.00034 0.69571 D17 1.17778 0.00031 -0.00194 -0.00017 -0.00211 1.17567 D18 -3.02753 0.00031 -0.00198 -0.00008 -0.00206 -3.02959 D19 -0.93581 0.00031 -0.00203 -0.00019 -0.00222 -0.93803 D20 -0.89397 -0.00046 -0.00140 0.00009 -0.00130 -0.89528 D21 1.18391 -0.00046 -0.00144 0.00018 -0.00126 1.18265 D22 -3.00757 -0.00046 -0.00149 0.00007 -0.00142 -3.00898 D23 -2.87858 0.00015 -0.00155 -0.00001 -0.00156 -2.88014 D24 -0.80070 0.00015 -0.00159 0.00007 -0.00152 -0.80222 D25 1.29101 0.00015 -0.00165 -0.00003 -0.00168 1.28934 D26 1.22296 0.00026 -0.00092 -0.00194 -0.00286 1.22010 D27 -0.88617 0.00026 -0.00072 -0.00206 -0.00278 -0.88895 D28 -2.95489 0.00026 -0.00092 -0.00183 -0.00275 -2.95764 D29 -3.05936 -0.00041 -0.00119 -0.00236 -0.00354 -3.06290 D30 1.11470 -0.00041 -0.00099 -0.00248 -0.00346 1.11123 D31 -0.95402 -0.00041 -0.00118 -0.00225 -0.00344 -0.95746 D32 -1.06745 0.00014 -0.00117 -0.00219 -0.00336 -1.07081 D33 3.10661 0.00014 -0.00097 -0.00231 -0.00328 3.10333 D34 1.03789 0.00014 -0.00117 -0.00208 -0.00325 1.03464 D35 -3.10997 0.00000 0.00100 -0.00072 0.00028 -3.10969 D36 -1.02539 -0.00001 0.00107 -0.00084 0.00024 -1.02516 D37 1.05934 -0.00001 0.00099 -0.00101 -0.00002 1.05932 D38 -0.98881 0.00001 0.00081 -0.00087 -0.00006 -0.98887 D39 1.09576 0.00000 0.00089 -0.00099 -0.00009 1.09567 D40 -3.10269 0.00000 0.00081 -0.00116 -0.00035 -3.10304 D41 1.08920 0.00001 0.00088 -0.00074 0.00014 1.08934 D42 -3.10941 0.00000 0.00096 -0.00086 0.00010 -3.10931 D43 -1.02468 0.00000 0.00088 -0.00104 -0.00016 -1.02484 D44 -3.04183 0.00001 -0.00017 -0.00018 -0.00035 -3.04219 D45 -0.95722 0.00000 -0.00014 -0.00043 -0.00056 -0.95778 D46 1.15420 0.00000 -0.00013 -0.00046 -0.00060 1.15361 D47 1.12652 0.00001 0.00013 -0.00016 -0.00003 1.12650 D48 -3.07204 0.00000 0.00016 -0.00040 -0.00024 -3.07228 D49 -0.96062 0.00000 0.00017 -0.00044 -0.00027 -0.96090 D50 -0.97311 0.00000 0.00011 -0.00039 -0.00028 -0.97339 D51 1.11151 -0.00001 0.00014 -0.00063 -0.00049 1.11102 D52 -3.06026 -0.00001 0.00014 -0.00067 -0.00052 -3.06078 D53 1.14866 0.00000 -0.00033 -0.00023 -0.00056 1.14810 D54 -1.99151 0.00001 -0.00026 -0.00009 -0.00035 -1.99185 D55 -3.03357 -0.00001 -0.00046 -0.00021 -0.00067 -3.03424 D56 0.10944 0.00000 -0.00039 -0.00007 -0.00046 0.10899 D57 -0.94435 0.00000 -0.00046 0.00009 -0.00037 -0.94472 D58 2.19866 0.00000 -0.00039 0.00024 -0.00016 2.19851 D59 -3.13935 0.00000 0.00005 0.00016 0.00021 -3.13915 D60 0.00503 0.00000 0.00005 0.00011 0.00016 0.00519 D61 0.00089 0.00000 -0.00002 0.00002 0.00000 0.00089 D62 -3.13791 0.00000 -0.00002 -0.00002 -0.00004 -3.13795 D63 3.14038 0.00000 -0.00005 -0.00014 -0.00019 3.14019 D64 -0.00383 0.00000 -0.00008 -0.00004 -0.00012 -0.00395 D65 0.00017 0.00000 0.00002 -0.00001 0.00002 0.00019 D66 3.13915 0.00000 -0.00001 0.00010 0.00009 3.13923 D67 -0.00088 0.00000 -0.00003 0.00000 -0.00003 -0.00091 D68 -3.14114 0.00000 0.00001 -0.00006 -0.00005 -3.14119 D69 3.13795 0.00000 -0.00002 0.00004 0.00002 3.13797 D70 -0.00231 0.00000 0.00001 -0.00001 0.00000 -0.00232 D71 -0.00020 0.00000 0.00007 -0.00003 0.00004 -0.00016 D72 -3.14071 0.00000 0.00001 -0.00003 -0.00002 -3.14073 D73 3.14006 0.00000 0.00003 0.00003 0.00006 3.14012 D74 -0.00045 0.00000 -0.00002 0.00002 0.00000 -0.00045 D75 0.00124 0.00000 -0.00006 0.00004 -0.00002 0.00122 D76 -3.14007 0.00000 -0.00001 0.00001 0.00000 -3.14007 D77 -3.14144 0.00000 -0.00001 0.00005 0.00004 -3.14140 D78 0.00044 0.00000 0.00005 0.00001 0.00006 0.00049 D79 -0.00123 0.00000 0.00002 -0.00003 -0.00001 -0.00124 D80 -3.14024 0.00000 0.00005 -0.00013 -0.00008 -3.14032 D81 3.14008 0.00000 -0.00004 0.00001 -0.00003 3.14005 D82 0.00107 0.00000 0.00000 -0.00009 -0.00010 0.00098 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014024 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-3.536862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095032 0.079400 -0.176817 2 6 0 0.662297 0.875592 0.743684 3 6 0 1.640607 0.633287 1.877143 4 1 0 2.633025 0.944620 1.504647 5 6 0 1.804987 -0.819701 2.370795 6 1 0 2.274336 -1.460382 1.616636 7 1 0 2.445822 -0.854338 3.259357 8 1 0 0.840976 -1.266799 2.638264 9 14 0 1.258852 1.802072 3.359548 10 6 0 -0.363591 1.286382 4.185846 11 1 0 -0.624188 1.954516 5.015057 12 1 0 -1.183403 1.323255 3.458687 13 1 0 -0.322478 0.264397 4.579518 14 6 0 1.121959 3.600030 2.770450 15 1 0 1.005700 4.271464 3.629462 16 1 0 2.015608 3.921438 2.222137 17 1 0 0.257643 3.751832 2.113828 18 6 0 2.692835 1.687031 4.594217 19 6 0 3.976451 2.145764 4.238897 20 6 0 5.050984 2.071226 5.125438 21 6 0 4.866816 1.532467 6.400703 22 6 0 3.605518 1.071818 6.779070 23 6 0 2.535457 1.149215 5.884375 24 1 0 1.561531 0.784673 6.202982 25 1 0 3.453541 0.652305 7.770613 26 1 0 5.701513 1.473427 7.094626 27 1 0 6.030610 2.433657 4.823481 28 1 0 4.144973 2.573149 3.251617 29 6 0 0.156187 -1.407462 -0.401664 30 1 0 -0.857422 -1.829818 -0.440014 31 1 0 0.615043 -1.623963 -1.376982 32 1 0 0.716477 -1.950766 0.357545 33 1 0 -0.538488 0.591767 -0.903855 34 1 0 0.439373 1.935090 0.602170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342771 0.000000 3 C 2.629514 1.516750 0.000000 4 H 3.165018 2.113670 1.104797 0.000000 5 C 3.197289 2.612900 1.543336 2.132765 0.000000 6 H 3.215085 2.969426 2.202937 2.434181 1.095225 7 H 4.266776 3.535849 2.184472 2.519981 1.096090 8 H 3.208327 2.865518 2.197507 3.063805 1.095788 9 Si 4.102189 2.838483 1.925959 2.462566 2.854748 10 C 4.549722 3.615200 3.126252 4.035509 3.526007 11 H 5.566767 4.589526 4.089186 4.894109 4.537542 12 H 4.049501 3.313344 3.309436 4.304273 3.834872 13 H 4.778206 4.007114 3.360448 4.318858 3.252665 14 C 4.704870 3.426607 3.141426 3.307080 4.490019 15 H 5.735021 4.469629 4.087793 4.269767 5.305003 16 H 4.919842 3.646155 3.327398 3.123689 4.748142 17 H 4.331311 3.211510 3.419639 3.727463 4.833137 18 C 5.665317 4.428106 3.098395 3.178080 3.466350 19 C 6.231677 4.981312 3.649882 3.274700 4.122989 20 C 7.526137 6.315844 4.924405 4.497320 5.146068 21 C 8.255004 7.078935 5.628458 5.413570 5.581007 22 C 7.854474 6.717659 5.299252 5.364835 5.123733 23 C 6.621044 5.478166 4.138218 4.385590 4.093343 24 H 6.584062 5.533609 4.329210 4.821622 4.161603 25 H 8.646932 7.564299 6.166042 6.326217 5.834600 26 H 9.287078 8.129303 6.664752 6.398681 6.538802 27 H 8.110278 6.920340 5.585192 4.977497 5.869915 28 H 5.863017 4.615243 3.453129 2.826658 4.214595 29 C 1.505010 2.603902 3.400165 3.911654 3.278800 30 H 2.149780 3.321133 4.204313 4.864405 4.001176 31 H 2.147615 3.278297 4.091001 4.355876 4.013557 32 H 2.189363 2.853127 3.136961 3.656810 2.552908 33 H 1.091994 2.058355 3.533289 3.997985 4.267019 34 H 2.041807 1.091906 2.182478 2.570526 3.547085 6 7 8 9 10 6 H 0.000000 7 H 1.759327 0.000000 8 H 1.770796 1.769579 0.000000 9 Si 3.835695 2.911262 3.180069 0.000000 10 C 4.593933 3.651557 3.219430 1.892360 0.000000 11 H 5.622476 4.516315 4.262947 2.511930 1.096314 12 H 4.806012 4.237089 3.388154 2.490724 1.096454 13 H 4.300812 3.264641 2.732518 2.520591 1.095957 14 C 5.316675 4.672583 4.876725 1.896953 3.092437 15 H 6.206043 5.337113 5.628673 2.496965 3.330950 16 H 5.421951 4.906011 5.335796 2.521526 4.057124 17 H 5.610832 5.226583 5.079563 2.521072 3.279883 18 C 4.352854 2.881219 3.997529 1.895771 3.109506 19 C 4.772603 3.507554 4.902939 2.876929 4.424626 20 C 5.700327 4.339130 5.920524 4.191787 5.551256 21 C 6.210104 4.628833 6.180551 4.726384 5.685359 22 C 5.902102 4.176523 5.500736 4.211086 4.746017 23 C 5.009170 3.303479 4.386984 2.903566 3.362781 24 H 5.155864 3.483282 4.175518 3.035100 2.833134 25 H 6.612519 4.861779 6.070376 5.059260 5.274761 26 H 7.096559 5.543221 7.140926 5.813437 6.729151 27 H 6.289435 5.109609 6.738015 5.031071 6.527529 28 H 4.737280 3.825552 5.102725 2.989298 4.780764 29 C 2.926241 4.353326 3.119275 5.065934 5.345298 30 H 3.764864 5.054536 3.560525 5.666207 5.599388 31 H 3.426625 5.043780 4.037426 5.881064 6.353966 32 H 2.062210 3.551521 2.384322 4.836319 5.128505 33 H 4.298392 5.322562 4.231287 4.782455 5.139857 34 H 3.990672 4.343661 3.815633 2.879648 3.729384 11 12 13 14 15 11 H 0.000000 12 H 1.770170 0.000000 13 H 1.771221 1.765965 0.000000 14 C 3.285575 3.312412 4.060243 0.000000 15 H 3.153515 3.676040 4.327037 1.096467 0.000000 16 H 4.317141 4.302706 4.939417 1.096612 1.767200 17 H 3.524926 3.127818 4.310263 1.096010 1.768262 18 C 3.354295 4.055488 3.334099 3.074629 3.233647 19 C 4.669569 5.282929 4.704929 3.524109 3.703427 20 C 5.677445 6.496546 5.695328 4.829125 4.841830 21 C 5.678843 6.730853 5.643890 5.610481 5.485444 22 C 4.667045 5.832833 4.573742 5.350603 5.188143 23 C 3.374549 4.443442 3.263947 4.207256 4.144060 24 H 2.749012 3.918660 2.540830 4.461136 4.369173 25 H 5.090846 6.367427 4.959020 6.255156 6.019914 26 H 6.676118 7.787470 6.638976 6.647800 6.472020 27 H 6.674775 7.425473 6.717659 5.447037 5.482056 28 H 5.122238 5.476925 5.201133 3.228718 3.589161 29 C 6.422830 4.914634 5.276021 6.005831 7.015828 30 H 6.643296 5.024739 5.465126 6.611223 7.566868 31 H 7.429627 5.941733 6.318602 6.689414 7.744233 32 H 6.224229 4.893449 4.879696 6.066124 7.035995 33 H 6.074369 4.470209 5.497382 5.030631 6.039507 34 H 4.539286 3.341771 4.380745 2.817692 3.865729 16 17 18 19 20 16 H 0.000000 17 H 1.769445 0.000000 18 C 3.328359 4.043005 0.000000 19 C 3.326446 4.574374 1.408672 0.000000 20 C 4.589766 5.905112 2.447584 1.395039 0.000000 21 C 5.594370 6.674380 2.830808 2.417082 1.396596 22 C 5.604801 6.336815 2.446438 2.782702 2.413024 23 C 4.622495 5.116550 1.406600 2.403574 2.784595 24 H 5.088478 5.217791 2.163845 3.397357 3.872028 25 H 6.598520 7.198614 3.426196 3.869996 3.400310 26 H 6.581778 7.722383 3.917884 3.403390 2.158299 27 H 5.010063 6.512062 3.427938 2.155039 1.087291 28 H 2.722482 4.218435 2.167138 1.088935 2.141024 29 C 6.224062 5.740759 6.400726 6.982452 8.161443 30 H 6.958325 6.238613 7.093379 7.814332 9.005646 31 H 6.757714 6.419709 7.136884 7.553012 8.695600 32 H 6.296604 5.984537 5.923592 6.517199 7.595866 33 H 5.232775 4.441425 6.470691 7.017655 8.353644 34 H 3.009050 2.370377 4.590868 5.077508 6.461071 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418410 1.396961 0.000000 24 H 3.394583 2.142945 1.087627 0.000000 25 H 2.156080 1.087311 2.155850 2.460627 0.000000 26 H 1.087077 2.157327 3.404957 4.290555 2.486881 27 H 2.157357 3.400001 3.871871 4.959319 4.301172 28 H 3.394232 3.871425 3.398462 4.310844 4.958733 29 C 8.780967 8.343120 7.191092 7.099422 9.049933 30 H 9.532432 8.969532 7.770725 7.537658 9.599986 31 H 9.409197 9.095678 8.006610 8.009570 9.844641 32 H 8.116525 7.662803 6.592755 6.508908 8.319920 33 H 9.135578 8.742458 7.472614 7.413126 9.549154 34 H 7.306664 6.994556 5.736973 5.826817 7.881454 26 27 28 29 30 26 H 0.000000 27 H 2.487658 0.000000 28 H 4.289629 2.458829 0.000000 29 C 9.759330 8.750153 6.715813 0.000000 30 H 10.521495 9.660569 7.618282 1.098753 0.000000 31 H 10.355392 9.178147 7.176356 1.099394 1.757395 32 H 9.053394 8.210223 6.371503 1.088807 1.768583 33 H 10.182860 8.907749 6.567240 2.175244 2.486149 34 H 8.369901 7.023530 4.599801 3.501504 4.116109 31 32 33 34 31 H 0.000000 32 H 1.767957 0.000000 33 H 2.542428 3.103311 0.000000 34 H 4.076120 3.903397 2.242508 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1101600 0.3123758 0.2969769 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4318267703 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000552 0.000277 0.000068 Rot= 1.000000 0.000017 0.000006 0.000067 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) = -796.932572407 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 -0.002819596 -0.000638176 0.002277388 2 6 0.004411596 0.001671951 -0.003452347 3 6 -0.001041888 -0.004173856 0.000012584 4 1 -0.000552418 0.003138154 0.001142648 5 6 0.000005797 -0.000006616 0.000012236 6 1 0.000002985 0.000005895 -0.000007649 7 1 0.000001440 0.000004702 -0.000003424 8 1 0.000003046 -0.000003578 -0.000000430 9 14 -0.000016366 0.000004209 0.000014865 10 6 0.000004889 -0.000019222 0.000009509 11 1 -0.000000420 -0.000004215 0.000000747 12 1 0.000003564 -0.000001855 -0.000005068 13 1 -0.000004941 -0.000002099 0.000000885 14 6 -0.000021408 -0.000007961 0.000012411 15 1 -0.000005812 0.000003639 -0.000002809 16 1 0.000000727 -0.000005469 -0.000000385 17 1 -0.000003176 0.000009271 0.000000875 18 6 0.000031601 0.000014354 -0.000026002 19 6 -0.000010914 0.000000325 0.000001083 20 6 0.000001577 0.000002689 0.000007548 21 6 0.000001457 0.000005296 -0.000007469 22 6 -0.000005225 -0.000000881 -0.000001223 23 6 -0.000008932 -0.000009020 0.000012245 24 1 0.000002574 -0.000000598 -0.000005374 25 1 0.000006365 0.000000704 -0.000000620 26 1 0.000001434 0.000004805 -0.000001121 27 1 -0.000001745 0.000006435 -0.000001002 28 1 -0.000003616 0.000003847 -0.000001701 29 6 0.000005151 -0.000009882 -0.000005106 30 1 0.000005754 -0.000000628 0.000001060 31 1 0.000001159 -0.000000610 0.000002333 32 1 0.000004979 0.000004900 0.000002634 33 1 0.000001247 0.000006875 0.000005869 34 1 -0.000000885 -0.000003383 0.000004810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004411596 RMS 0.000872742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641839 RMS 0.000318830 Search for a local minimum. Step number 5 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 4 5 DE= -4.06D-07 DEPred=-3.54D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.67D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00084 0.00091 0.00100 0.00133 0.00167 Eigenvalues --- 0.00324 0.01046 0.01365 0.01884 0.02004 Eigenvalues --- 0.02083 0.02134 0.02145 0.02208 0.02231 Eigenvalues --- 0.02310 0.02434 0.02508 0.02922 0.03128 Eigenvalues --- 0.03157 0.03627 0.04326 0.04811 0.04985 Eigenvalues --- 0.05267 0.05370 0.05476 0.05596 0.05678 Eigenvalues --- 0.06929 0.07082 0.08611 0.09745 0.12350 Eigenvalues --- 0.13024 0.13210 0.13846 0.14703 0.14971 Eigenvalues --- 0.15152 0.15774 0.15850 0.15967 0.16000 Eigenvalues --- 0.16010 0.16026 0.16040 0.16116 0.16145 Eigenvalues --- 0.16432 0.16635 0.16709 0.17264 0.17360 Eigenvalues --- 0.18566 0.18761 0.19798 0.20090 0.20270 Eigenvalues --- 0.20594 0.21998 0.22015 0.23500 0.28287 Eigenvalues --- 0.30498 0.33103 0.33799 0.33824 0.33878 Eigenvalues --- 0.33999 0.34059 0.34082 0.34101 0.34120 Eigenvalues --- 0.34187 0.34276 0.34487 0.34649 0.34699 Eigenvalues --- 0.34740 0.35004 0.35083 0.35126 0.35129 Eigenvalues --- 0.35149 0.35154 0.41356 0.41407 0.44081 Eigenvalues --- 0.45572 0.46044 0.46384 0.46900 0.62247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.76940443D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37737 -0.53191 0.14380 0.01073 Iteration 1 RMS(Cart)= 0.00094773 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53747 0.00000 -0.00002 0.00001 -0.00001 2.53746 R2 2.84406 0.00000 0.00008 -0.00006 0.00002 2.84407 R3 2.06357 0.00000 -0.00001 0.00000 0.00000 2.06357 R4 2.86624 0.00000 -0.00003 0.00003 0.00000 2.86625 R5 2.06340 0.00000 0.00000 0.00000 -0.00001 2.06340 R6 2.08776 0.00000 0.00001 0.00000 0.00002 2.08778 R7 2.91648 0.00000 0.00000 0.00000 0.00000 2.91648 R8 3.63953 0.00000 -0.00002 0.00004 0.00002 3.63956 R9 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R10 2.07131 0.00000 0.00000 -0.00002 -0.00002 2.07129 R11 2.07074 0.00000 0.00001 0.00001 0.00001 2.07075 R12 3.57604 0.00000 -0.00001 0.00000 -0.00001 3.57604 R13 3.58472 0.00000 0.00003 -0.00001 0.00002 3.58474 R14 3.58249 0.00000 -0.00001 0.00001 -0.00001 3.58248 R15 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R16 2.07200 0.00000 0.00000 0.00000 0.00001 2.07200 R17 2.07106 0.00000 -0.00001 0.00000 -0.00001 2.07105 R18 2.07202 0.00000 0.00000 -0.00001 0.00000 2.07202 R19 2.07230 0.00000 0.00001 0.00001 0.00002 2.07232 R20 2.07116 0.00000 -0.00001 0.00001 0.00000 2.07116 R21 2.66200 -0.00001 -0.00002 -0.00001 -0.00004 2.66197 R22 2.65809 0.00001 0.00002 0.00001 0.00003 2.65812 R23 2.63624 0.00001 0.00002 0.00000 0.00002 2.63626 R24 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R25 2.63918 0.00000 -0.00001 0.00000 -0.00002 2.63917 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63631 0.00000 0.00001 0.00000 0.00001 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63987 0.00000 -0.00001 0.00000 -0.00001 2.63986 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05532 0.00000 0.00000 -0.00001 -0.00001 2.05531 R32 2.07634 0.00000 -0.00002 0.00000 -0.00002 2.07633 R33 2.07755 0.00000 0.00000 -0.00001 -0.00001 2.07754 R34 2.05755 0.00000 0.00000 0.00000 0.00001 2.05756 A1 2.30642 -0.00002 0.00000 -0.00008 -0.00008 2.30633 A2 2.00787 0.00000 -0.00005 0.00003 -0.00003 2.00784 A3 1.96888 0.00002 0.00005 0.00006 0.00011 1.96899 A4 2.33236 0.00004 -0.00002 0.00007 0.00005 2.33240 A5 1.98259 0.00009 0.00004 -0.00004 0.00000 1.98259 A6 1.96443 -0.00003 -0.00003 -0.00003 -0.00006 1.96437 A7 1.85711 -0.00002 -0.00012 0.00006 -0.00006 1.85705 A8 2.04669 0.00028 0.00002 0.00003 0.00005 2.04674 A9 1.92879 -0.00032 -0.00006 -0.00007 -0.00012 1.92866 A10 1.85196 0.00086 0.00000 0.00001 0.00001 1.85197 A11 1.84061 -0.00093 -0.00002 0.00002 0.00000 1.84061 A12 1.92437 0.00003 0.00016 -0.00004 0.00011 1.92448 A13 1.95641 -0.00001 -0.00005 -0.00002 -0.00008 1.95633 A14 1.92978 0.00000 0.00000 -0.00003 -0.00003 1.92975 A15 1.94819 0.00000 0.00003 0.00002 0.00005 1.94824 A16 1.86417 0.00001 0.00005 0.00001 0.00006 1.86423 A17 1.88221 0.00000 0.00003 -0.00001 0.00001 1.88222 A18 1.87924 0.00000 -0.00005 0.00004 -0.00001 1.87924 A19 1.91841 0.00000 -0.00002 -0.00001 -0.00003 1.91838 A20 1.92886 0.00000 -0.00009 -0.00004 -0.00013 1.92874 A21 1.89075 -0.00001 0.00001 -0.00003 -0.00002 1.89073 A22 1.90924 0.00000 0.00008 0.00002 0.00010 1.90934 A23 1.92581 0.00001 0.00004 0.00006 0.00010 1.92591 A24 1.89057 0.00000 -0.00002 0.00000 -0.00002 1.89055 A25 1.94764 0.00000 0.00008 -0.00003 0.00005 1.94769 A26 1.92016 -0.00001 -0.00015 -0.00005 -0.00020 1.91996 A27 1.95930 0.00001 0.00005 0.00008 0.00013 1.95942 A28 1.87904 0.00000 0.00001 -0.00001 0.00000 1.87905 A29 1.88129 0.00000 0.00002 0.00001 0.00003 1.88132 A30 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A31 1.92278 0.00001 0.00004 0.00009 0.00013 1.92291 A32 1.95440 -0.00002 -0.00017 -0.00010 -0.00027 1.95413 A33 1.95437 0.00002 0.00017 0.00005 0.00022 1.95459 A34 1.87408 0.00000 -0.00001 -0.00001 -0.00002 1.87405 A35 1.87646 -0.00001 -0.00003 0.00000 -0.00003 1.87643 A36 1.87811 0.00000 -0.00002 -0.00003 -0.00004 1.87807 A37 2.10044 0.00002 0.00014 0.00004 0.00018 2.10061 A38 2.13641 -0.00003 -0.00015 -0.00005 -0.00020 2.13621 A39 2.04634 0.00001 0.00001 0.00002 0.00002 2.04636 A40 2.12255 0.00000 -0.00001 -0.00001 -0.00002 2.12253 A41 2.09154 0.00000 0.00002 -0.00001 0.00001 2.09155 A42 2.06910 0.00000 -0.00001 0.00002 0.00001 2.06911 A43 2.09362 0.00000 0.00001 0.00000 0.00001 2.09362 A44 2.09403 0.00000 -0.00003 0.00002 -0.00001 2.09402 A45 2.09554 0.00000 0.00002 -0.00002 0.00000 2.09554 A46 2.08778 0.00000 0.00000 0.00001 0.00001 2.08779 A47 2.09738 0.00000 0.00001 -0.00001 0.00000 2.09738 A48 2.09803 0.00000 -0.00001 0.00000 -0.00001 2.09802 A49 2.09502 0.00000 -0.00001 -0.00001 -0.00001 2.09501 A50 2.09566 0.00000 0.00000 -0.00001 -0.00002 2.09564 A51 2.09250 0.00000 0.00001 0.00002 0.00003 2.09253 A52 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12106 A53 2.09097 0.00000 -0.00002 -0.00001 -0.00003 2.09094 A54 2.07114 0.00001 0.00002 0.00002 0.00004 2.07118 A55 1.92569 0.00000 0.00000 -0.00003 -0.00003 1.92566 A56 1.92202 0.00001 0.00012 -0.00003 0.00008 1.92211 A57 1.99293 -0.00001 -0.00007 -0.00003 -0.00009 1.99284 A58 1.85289 0.00000 0.00001 0.00003 0.00004 1.85293 A59 1.88309 0.00000 -0.00005 0.00004 -0.00001 1.88308 A60 1.88131 0.00000 0.00000 0.00002 0.00002 1.88133 D1 0.06576 -0.00067 0.00020 0.00004 0.00024 0.06600 D2 3.10434 0.00068 0.00007 0.00003 0.00010 3.10444 D3 -3.08315 -0.00067 0.00013 0.00001 0.00014 -3.08301 D4 -0.04457 0.00068 0.00000 0.00000 0.00000 -0.04456 D5 2.19868 0.00000 0.00001 0.00026 0.00028 2.19896 D6 -2.04475 0.00000 0.00009 0.00026 0.00035 -2.04439 D7 0.07443 0.00000 0.00013 0.00025 0.00037 0.07480 D8 -0.93572 0.00000 0.00009 0.00029 0.00037 -0.93535 D9 1.10404 0.00000 0.00017 0.00028 0.00045 1.10449 D10 -3.05997 0.00000 0.00020 0.00027 0.00047 -3.05950 D11 1.74533 0.00264 0.00000 0.00000 0.00000 1.74533 D12 -0.32286 0.00137 0.00007 -0.00008 0.00000 -0.32287 D13 -2.54810 0.00139 -0.00012 0.00002 -0.00010 -2.54819 D14 -1.29405 0.00130 0.00012 0.00001 0.00014 -1.29391 D15 2.92094 0.00003 0.00019 -0.00006 0.00013 2.92108 D16 0.69571 0.00004 0.00001 0.00003 0.00004 0.69575 D17 1.17567 0.00032 -0.00022 -0.00008 -0.00030 1.17537 D18 -3.02959 0.00032 -0.00019 -0.00011 -0.00030 -3.02988 D19 -0.93803 0.00032 -0.00023 -0.00006 -0.00029 -0.93833 D20 -0.89528 -0.00047 -0.00008 -0.00019 -0.00027 -0.89555 D21 1.18265 -0.00047 -0.00005 -0.00021 -0.00026 1.18238 D22 -3.00898 -0.00047 -0.00009 -0.00017 -0.00026 -3.00924 D23 -2.88014 0.00015 -0.00013 -0.00019 -0.00032 -2.88047 D24 -0.80222 0.00014 -0.00010 -0.00022 -0.00032 -0.80254 D25 1.28934 0.00015 -0.00014 -0.00017 -0.00031 1.28902 D26 1.22010 0.00027 -0.00081 -0.00027 -0.00108 1.21901 D27 -0.88895 0.00027 -0.00084 -0.00027 -0.00111 -0.89006 D28 -2.95764 0.00027 -0.00077 -0.00023 -0.00100 -2.95864 D29 -3.06290 -0.00040 -0.00099 -0.00023 -0.00121 -3.06412 D30 1.11123 -0.00040 -0.00102 -0.00022 -0.00124 1.10999 D31 -0.95746 -0.00040 -0.00095 -0.00018 -0.00113 -0.95858 D32 -1.07081 0.00013 -0.00092 -0.00023 -0.00115 -1.07196 D33 3.10333 0.00013 -0.00095 -0.00022 -0.00117 3.10215 D34 1.03464 0.00013 -0.00088 -0.00018 -0.00106 1.03357 D35 -3.10969 0.00000 -0.00019 0.00012 -0.00007 -3.10976 D36 -1.02516 0.00000 -0.00023 0.00006 -0.00017 -1.02533 D37 1.05932 0.00000 -0.00030 0.00007 -0.00023 1.05909 D38 -0.98887 0.00000 -0.00026 0.00008 -0.00018 -0.98905 D39 1.09567 0.00000 -0.00030 0.00002 -0.00028 1.09539 D40 -3.10304 0.00000 -0.00038 0.00003 -0.00034 -3.10339 D41 1.08934 0.00001 -0.00021 0.00013 -0.00008 1.08925 D42 -3.10931 0.00000 -0.00025 0.00007 -0.00018 -3.10950 D43 -1.02484 0.00000 -0.00032 0.00008 -0.00025 -1.02508 D44 -3.04219 0.00001 -0.00009 0.00014 0.00005 -3.04213 D45 -0.95778 0.00000 -0.00018 0.00012 -0.00006 -0.95784 D46 1.15361 0.00000 -0.00019 0.00005 -0.00015 1.15346 D47 1.12650 0.00001 -0.00006 0.00017 0.00011 1.12660 D48 -3.07228 0.00000 -0.00015 0.00014 -0.00001 -3.07229 D49 -0.96090 0.00000 -0.00016 0.00007 -0.00009 -0.96099 D50 -0.97339 0.00000 -0.00015 0.00009 -0.00006 -0.97345 D51 1.11102 0.00000 -0.00024 0.00006 -0.00017 1.11085 D52 -3.06078 -0.00001 -0.00025 -0.00001 -0.00026 -3.06104 D53 1.14810 0.00000 -0.00012 -0.00008 -0.00020 1.14791 D54 -1.99185 0.00000 -0.00006 -0.00010 -0.00016 -1.99201 D55 -3.03424 0.00000 -0.00012 -0.00008 -0.00019 -3.03443 D56 0.10899 0.00000 -0.00006 -0.00009 -0.00015 0.10883 D57 -0.94472 0.00000 0.00000 -0.00002 -0.00002 -0.94474 D58 2.19851 0.00000 0.00006 -0.00004 0.00002 2.19853 D59 -3.13915 0.00000 0.00006 -0.00003 0.00003 -3.13912 D60 0.00519 0.00000 0.00004 -0.00003 0.00002 0.00521 D61 0.00089 0.00000 0.00001 -0.00001 -0.00001 0.00088 D62 -3.13795 0.00000 -0.00001 -0.00001 -0.00002 -3.13797 D63 3.14019 0.00000 -0.00006 0.00003 -0.00003 3.14017 D64 -0.00395 0.00000 -0.00002 -0.00001 -0.00003 -0.00398 D65 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D66 3.13923 0.00000 0.00004 -0.00003 0.00001 3.13924 D67 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00092 D68 -3.14119 0.00000 -0.00002 0.00001 -0.00001 -3.14120 D69 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D70 -0.00232 0.00000 0.00000 0.00001 0.00000 -0.00231 D71 -0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00016 D72 -3.14073 0.00000 -0.00001 0.00002 0.00001 -3.14072 D73 3.14012 0.00000 0.00001 0.00000 0.00001 3.14013 D74 -0.00045 0.00000 0.00001 0.00001 0.00002 -0.00043 D75 0.00122 0.00000 0.00001 -0.00001 0.00001 0.00123 D76 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14006 D77 -3.14140 0.00000 0.00002 -0.00002 0.00000 -3.14140 D78 0.00049 0.00000 0.00001 0.00000 0.00000 0.00050 D79 -0.00124 0.00000 -0.00001 0.00000 -0.00001 -0.00126 D80 -3.14032 0.00000 -0.00005 0.00004 -0.00001 -3.14033 D81 3.14005 0.00000 0.00000 -0.00002 -0.00002 3.14003 D82 0.00098 0.00000 -0.00004 0.00002 -0.00002 0.00096 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004396 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-2.563544D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094109 0.078950 -0.176206 2 6 0 0.661391 0.875439 0.744022 3 6 0 1.640615 0.633780 1.876833 4 1 0 2.632537 0.945919 1.503666 5 6 0 1.806466 -0.819097 2.370313 6 1 0 2.275562 -1.459378 1.615653 7 1 0 2.448148 -0.853267 3.258271 8 1 0 0.843033 -1.266917 2.638682 9 14 0 1.258849 1.802370 3.359406 10 6 0 -0.363719 1.286661 4.185440 11 1 0 -0.624359 1.954592 5.014799 12 1 0 -1.183343 1.323965 3.458085 13 1 0 -0.322937 0.264535 4.578769 14 6 0 1.122274 3.600380 2.770369 15 1 0 1.006058 4.271907 3.629312 16 1 0 2.016184 3.921445 2.222261 17 1 0 0.258198 3.752536 2.113513 18 6 0 2.692804 1.687073 4.594079 19 6 0 3.976566 2.145517 4.239000 20 6 0 5.050936 2.070638 5.125728 21 6 0 4.866423 1.531827 6.400911 22 6 0 3.604950 1.071450 6.779047 23 6 0 2.535067 1.149175 5.884180 24 1 0 1.560987 0.784852 6.202549 25 1 0 3.452732 0.651913 7.770542 26 1 0 5.700989 1.472535 7.094972 27 1 0 6.030702 2.432846 4.823957 28 1 0 4.145360 2.572930 3.251777 29 6 0 0.156068 -1.407893 -0.401020 30 1 0 -0.857310 -1.830801 -0.439122 31 1 0 0.614887 -1.624254 -1.376380 32 1 0 0.716781 -1.950777 0.358183 33 1 0 -0.540140 0.590988 -0.902838 34 1 0 0.437717 1.934803 0.602705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342768 0.000000 3 C 2.629541 1.516752 0.000000 4 H 3.165000 2.113632 1.104805 0.000000 5 C 3.197407 2.612943 1.543335 2.132780 0.000000 6 H 3.214957 2.969286 2.202881 2.434219 1.095227 7 H 4.266868 3.535869 2.184443 2.519863 1.096081 8 H 3.208713 2.865732 2.197544 3.063858 1.095795 9 Si 4.102115 2.838377 1.925972 2.462580 2.854869 10 C 4.548860 3.614320 3.126224 4.035538 3.526841 11 H 5.566036 4.588818 4.089191 4.894165 4.538234 12 H 4.048459 3.312153 3.309297 4.303907 3.836003 13 H 4.776835 4.005919 3.360407 4.319186 3.253597 14 C 4.705306 3.426923 3.141305 3.306297 4.489983 15 H 5.735373 4.469864 4.087763 4.269192 5.305097 16 H 4.920547 3.646753 3.327028 3.122503 4.747488 17 H 4.331856 3.211815 3.419610 3.726460 4.833519 18 C 5.665235 4.428128 3.098379 3.178615 3.465778 19 C 6.232031 4.981802 3.649911 3.275286 4.121925 20 C 7.526450 6.316324 4.924446 4.498108 5.144849 21 C 8.254956 7.079091 5.628464 5.414475 5.579956 22 C 7.854082 6.717475 5.299233 5.365723 5.123051 23 C 6.620569 5.477847 4.138176 4.386310 4.092947 24 H 6.583202 5.532901 4.329086 4.822205 4.161604 25 H 8.646354 7.563962 6.166028 6.327155 5.834084 26 H 9.287046 8.129492 6.664768 6.399643 6.537683 27 H 8.110831 6.921046 5.585252 4.978233 5.868532 28 H 5.863756 4.616096 3.453190 2.826958 4.213461 29 C 1.505019 2.603859 3.400136 3.911670 3.278838 30 H 2.149761 3.321147 4.204454 4.864528 4.001521 31 H 2.147680 3.278221 4.090750 4.355613 4.013209 32 H 2.189311 2.852970 3.136830 3.656925 2.552798 33 H 1.091993 2.058334 3.533283 3.997889 4.267132 34 H 2.041803 1.091903 2.182435 2.570381 3.547094 6 7 8 9 10 6 H 0.000000 7 H 1.759361 0.000000 8 H 1.770810 1.769574 0.000000 9 Si 3.835802 2.911540 3.180073 0.000000 10 C 4.594599 3.653154 3.220167 1.892357 0.000000 11 H 5.623071 4.517717 4.263484 2.511965 1.096313 12 H 4.806826 4.238867 3.389733 2.490564 1.096457 13 H 4.301643 3.266819 2.732905 2.520680 1.095952 14 C 5.316446 4.672362 4.877079 1.896961 3.092555 15 H 6.205972 5.337107 5.629076 2.497072 3.331255 16 H 5.421117 4.904874 5.335616 2.521337 4.057105 17 H 5.610852 5.226832 5.080624 2.521250 3.280275 18 C 4.352616 2.880550 3.996409 1.895768 3.109606 19 C 4.771858 3.505795 4.901505 2.877051 4.424769 20 C 5.699503 4.337179 5.918709 4.191871 5.551329 21 C 6.209554 4.627409 6.178592 4.726367 5.685315 22 C 5.901949 4.175954 5.498978 4.210983 4.745887 23 C 5.009212 3.303441 4.385628 2.903425 3.362674 24 H 5.156239 3.484144 4.174489 3.034813 2.832849 25 H 6.612559 4.861620 6.068643 5.059130 5.274577 26 H 7.095957 5.541715 7.138827 5.813421 6.729087 27 H 6.288377 5.107308 6.736139 5.031202 6.527638 28 H 4.736301 3.823532 5.101536 2.989531 4.781006 29 C 2.926068 4.353350 3.119549 5.065838 5.344756 30 H 3.764963 5.054933 3.561181 5.666292 5.598997 31 H 3.425973 5.043338 4.037383 5.880825 6.353341 32 H 2.062160 3.551432 2.384173 4.836040 5.128000 33 H 4.298252 5.322646 4.231707 4.782314 5.138643 34 H 3.990514 4.343639 3.815822 2.879443 3.728053 11 12 13 14 15 11 H 0.000000 12 H 1.770172 0.000000 13 H 1.771234 1.765962 0.000000 14 C 3.285850 3.312233 4.060395 0.000000 15 H 3.154010 3.676024 4.327438 1.096465 0.000000 16 H 4.317320 4.302457 4.939394 1.096623 1.767193 17 H 3.525474 3.127918 4.310609 1.096010 1.768244 18 C 3.354421 4.055470 3.334447 3.074610 3.233768 19 C 4.669779 5.282938 4.705238 3.524271 3.703670 20 C 5.677565 6.496520 5.695584 4.829307 4.842095 21 C 5.678797 6.730757 5.644084 5.610562 5.485638 22 C 4.666858 5.832692 4.573907 5.350576 5.188255 23 C 3.374388 4.443316 3.264180 4.207161 4.144123 24 H 2.748596 3.918427 2.540976 4.460888 4.369102 25 H 5.090557 6.367270 4.959149 6.255096 6.019997 26 H 6.676042 7.787365 6.639144 6.647899 6.472223 27 H 6.674952 7.425473 6.717917 5.447295 5.482369 28 H 5.122579 5.477002 5.201469 3.229003 3.589467 29 C 6.422341 4.914241 5.274918 6.006169 7.016138 30 H 6.642945 5.024646 5.463993 6.611907 7.567518 31 H 7.429067 5.941185 6.317503 6.689527 7.744332 32 H 6.223715 4.893240 4.878726 6.066170 7.036033 33 H 6.073296 4.468626 5.495613 5.031154 6.039890 34 H 4.538167 3.339783 4.379209 2.818073 3.865930 16 17 18 19 20 16 H 0.000000 17 H 1.769427 0.000000 18 C 3.328026 4.043099 0.000000 19 C 3.326297 4.574545 1.408651 0.000000 20 C 4.589698 5.905299 2.447562 1.395050 0.000000 21 C 5.594217 6.674509 2.830789 2.417090 1.396587 22 C 5.604547 6.336890 2.446444 2.782725 2.413030 23 C 4.622161 5.116595 1.406618 2.403588 2.784590 24 H 5.088037 5.217722 2.163836 3.397346 3.872019 25 H 6.598253 7.198672 3.426217 3.870019 3.400305 26 H 6.581662 7.722520 3.917866 3.403399 2.158291 27 H 5.010100 6.512287 3.427912 2.155042 1.087291 28 H 2.722460 4.218666 2.167127 1.088936 2.141041 29 C 6.224426 5.741371 6.400380 6.982314 8.161180 30 H 6.959042 6.239708 7.093085 7.814236 9.005340 31 H 6.757857 6.420004 7.136456 7.552784 8.695296 32 H 6.296525 5.984919 5.922958 6.516637 7.595140 33 H 5.233831 4.441971 6.470659 7.018240 8.354226 34 H 3.010194 2.370426 4.591062 5.078434 6.462041 21 22 23 24 25 21 C 0.000000 22 C 1.395080 0.000000 23 C 2.418400 1.396953 0.000000 24 H 3.394588 2.142959 1.087622 0.000000 25 H 2.156075 1.087310 2.155862 2.460686 0.000000 26 H 1.087077 2.157327 3.404944 4.290565 2.486860 27 H 2.157351 3.400007 3.871866 4.959310 4.301164 28 H 3.394242 3.871450 3.398480 4.310831 4.958758 29 C 8.780414 8.342379 7.190408 7.098525 9.049045 30 H 9.531759 8.968656 7.769982 7.536683 9.598902 31 H 9.408648 9.094959 8.005918 8.008687 9.843804 32 H 8.115579 7.661779 6.591851 6.507915 8.318803 33 H 9.135691 8.742080 7.472086 7.412074 9.548521 34 H 7.307189 6.994565 5.736729 5.826008 7.881244 26 27 28 29 30 26 H 0.000000 27 H 2.487653 0.000000 28 H 4.289639 2.458838 0.000000 29 C 9.758736 8.750027 6.715976 0.000000 30 H 10.520736 9.660403 7.618549 1.098744 0.000000 31 H 10.354823 9.177978 7.176380 1.099388 1.757408 32 H 9.052388 8.209570 6.371182 1.088812 1.768574 33 H 10.183015 8.908680 6.568320 2.175328 2.486099 34 H 8.370499 7.024848 4.601239 3.501487 4.116099 31 32 33 34 31 H 0.000000 32 H 1.767968 0.000000 33 H 2.542759 3.103319 0.000000 34 H 4.076157 3.903255 2.242477 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1101012 0.3124079 0.2969829 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4393856620 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000175 0.000053 0.000011 Rot= 1.000000 0.000007 0.000005 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) = -796.932572441 A.U. after 6 cycles NFock= 6 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 -0.002817556 -0.000645145 0.002284769 2 6 0.004418008 0.001678986 -0.003455876 3 6 -0.001045634 -0.004169035 0.000016216 4 1 -0.000555576 0.003132900 0.001146596 5 6 0.000004175 -0.000000733 0.000003081 6 1 0.000003334 0.000001276 -0.000002026 7 1 0.000003377 0.000002860 -0.000002929 8 1 0.000004555 -0.000001734 -0.000002226 9 14 -0.000006411 0.000001338 0.000004448 10 6 0.000001862 -0.000009848 0.000002295 11 1 -0.000000367 -0.000004532 0.000001483 12 1 0.000000240 -0.000004625 0.000000601 13 1 -0.000000255 -0.000004086 0.000001229 14 6 -0.000010652 -0.000002306 0.000006549 15 1 -0.000005007 -0.000000265 0.000001114 16 1 -0.000004190 -0.000000178 0.000001325 17 1 -0.000004747 -0.000000903 0.000001993 18 6 0.000007377 0.000004163 -0.000005248 19 6 -0.000002007 0.000002983 0.000000310 20 6 -0.000000977 0.000004593 -0.000001394 21 6 0.000000432 0.000004182 -0.000001957 22 6 -0.000000499 0.000000702 -0.000001205 23 6 -0.000001460 -0.000002028 0.000003356 24 1 0.000002199 -0.000002512 -0.000001341 25 1 0.000004229 -0.000000358 -0.000001091 26 1 0.000001485 0.000004753 -0.000001913 27 1 -0.000001499 0.000006654 -0.000000419 28 1 -0.000003629 0.000003910 -0.000000708 29 6 0.000006051 -0.000001581 0.000004108 30 1 0.000002195 -0.000003870 -0.000001578 31 1 0.000001428 0.000000947 -0.000000939 32 1 0.000003416 0.000002885 -0.000003066 33 1 -0.000000581 -0.000000166 0.000002870 34 1 -0.000003316 0.000000771 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418008 RMS 0.000873183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642021 RMS 0.000318817 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.44D-08 DEPred=-2.56D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.80D-03 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00085 0.00094 0.00100 0.00132 0.00161 Eigenvalues --- 0.00324 0.01050 0.01364 0.01897 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02208 0.02235 Eigenvalues --- 0.02312 0.02456 0.02520 0.02912 0.03103 Eigenvalues --- 0.03171 0.03625 0.04220 0.04622 0.05004 Eigenvalues --- 0.05260 0.05317 0.05474 0.05579 0.05652 Eigenvalues --- 0.06941 0.07034 0.08615 0.09654 0.11929 Eigenvalues --- 0.12990 0.13042 0.13799 0.13907 0.14777 Eigenvalues --- 0.15121 0.15717 0.15839 0.15935 0.15975 Eigenvalues --- 0.16005 0.16014 0.16039 0.16093 0.16152 Eigenvalues --- 0.16402 0.16600 0.16709 0.16973 0.17337 Eigenvalues --- 0.18445 0.18755 0.19801 0.20072 0.20151 Eigenvalues --- 0.20299 0.21982 0.22014 0.23326 0.28265 Eigenvalues --- 0.30451 0.33228 0.33809 0.33816 0.33881 Eigenvalues --- 0.33988 0.34044 0.34083 0.34101 0.34119 Eigenvalues --- 0.34188 0.34281 0.34509 0.34667 0.34688 Eigenvalues --- 0.34740 0.35011 0.35080 0.35124 0.35129 Eigenvalues --- 0.35143 0.35154 0.41337 0.41406 0.44030 Eigenvalues --- 0.45564 0.46031 0.46340 0.46643 0.62388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.66426151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33985 -0.40863 0.07330 -0.00495 0.00043 Iteration 1 RMS(Cart)= 0.00013493 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00000 0.00000 0.00000 0.00000 2.53747 R2 2.84407 0.00000 -0.00001 0.00001 0.00000 2.84407 R3 2.06357 0.00000 0.00000 -0.00001 0.00000 2.06356 R4 2.86625 0.00000 0.00001 0.00000 0.00001 2.86625 R5 2.06340 0.00000 0.00000 0.00001 0.00001 2.06340 R6 2.08778 0.00000 0.00000 -0.00001 -0.00001 2.08777 R7 2.91648 0.00000 0.00000 0.00001 0.00001 2.91649 R8 3.63956 0.00000 0.00002 0.00000 0.00003 3.63958 R9 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R10 2.07129 0.00000 -0.00001 0.00000 -0.00001 2.07129 R11 2.07075 0.00000 0.00000 -0.00001 0.00000 2.07075 R12 3.57604 0.00000 0.00000 0.00000 0.00000 3.57603 R13 3.58474 0.00000 0.00000 0.00000 0.00000 3.58474 R14 3.58248 0.00000 0.00000 0.00000 0.00000 3.58249 R15 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R16 2.07200 0.00000 0.00000 0.00000 0.00000 2.07201 R17 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R18 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R19 2.07232 0.00000 0.00001 0.00000 0.00001 2.07232 R20 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R21 2.66197 0.00000 -0.00001 0.00000 -0.00001 2.66196 R22 2.65812 0.00000 0.00001 0.00000 0.00001 2.65813 R23 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R24 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63986 0.00000 0.00000 0.00000 0.00000 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R32 2.07633 0.00000 0.00000 0.00001 0.00001 2.07633 R33 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 R34 2.05756 0.00000 0.00000 -0.00001 -0.00001 2.05755 A1 2.30633 -0.00001 -0.00003 -0.00002 -0.00005 2.30629 A2 2.00784 0.00000 0.00000 0.00000 0.00000 2.00785 A3 1.96899 0.00000 0.00003 0.00002 0.00005 1.96903 A4 2.33240 0.00004 0.00003 0.00001 0.00003 2.33244 A5 1.98259 0.00009 -0.00001 0.00000 -0.00001 1.98258 A6 1.96437 -0.00003 -0.00002 0.00000 -0.00002 1.96435 A7 1.85705 -0.00002 0.00001 -0.00001 0.00000 1.85705 A8 2.04674 0.00028 0.00002 0.00001 0.00003 2.04676 A9 1.92866 -0.00031 -0.00004 0.00000 -0.00004 1.92863 A10 1.85197 0.00086 0.00001 -0.00001 0.00000 1.85197 A11 1.84061 -0.00093 0.00000 0.00002 0.00002 1.84063 A12 1.92448 0.00003 -0.00001 0.00000 -0.00001 1.92447 A13 1.95633 0.00000 -0.00001 0.00001 0.00000 1.95633 A14 1.92975 0.00000 0.00000 -0.00001 -0.00002 1.92973 A15 1.94824 0.00000 0.00000 0.00000 0.00001 1.94825 A16 1.86423 0.00000 0.00000 0.00000 0.00000 1.86423 A17 1.88222 0.00000 0.00000 0.00000 -0.00001 1.88221 A18 1.87924 0.00000 0.00001 0.00000 0.00001 1.87925 A19 1.91838 0.00000 0.00000 0.00000 0.00000 1.91838 A20 1.92874 0.00000 -0.00003 0.00001 -0.00001 1.92872 A21 1.89073 0.00000 -0.00002 0.00000 -0.00002 1.89071 A22 1.90934 0.00000 0.00002 -0.00002 0.00000 1.90935 A23 1.92591 0.00000 0.00002 0.00001 0.00003 1.92594 A24 1.89055 0.00000 -0.00001 0.00000 -0.00001 1.89055 A25 1.94769 0.00000 0.00000 -0.00002 -0.00002 1.94767 A26 1.91996 0.00000 -0.00004 -0.00001 -0.00005 1.91990 A27 1.95942 0.00000 0.00004 0.00003 0.00007 1.95949 A28 1.87905 0.00000 0.00000 -0.00001 -0.00001 1.87904 A29 1.88132 0.00000 0.00001 0.00000 0.00001 1.88133 A30 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A31 1.92291 0.00000 0.00004 0.00001 0.00004 1.92295 A32 1.95413 0.00000 -0.00006 0.00000 -0.00007 1.95407 A33 1.95459 0.00000 0.00005 0.00000 0.00004 1.95463 A34 1.87405 0.00000 -0.00001 0.00000 -0.00001 1.87404 A35 1.87643 0.00000 0.00000 0.00001 0.00000 1.87644 A36 1.87807 0.00000 -0.00001 0.00000 -0.00001 1.87805 A37 2.10061 0.00000 0.00003 0.00000 0.00004 2.10065 A38 2.13621 -0.00001 -0.00004 -0.00001 -0.00005 2.13616 A39 2.04636 0.00000 0.00001 0.00000 0.00001 2.04637 A40 2.12253 0.00000 -0.00001 0.00000 -0.00001 2.12252 A41 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 A42 2.06911 0.00000 0.00001 0.00000 0.00001 2.06912 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09402 0.00000 0.00000 0.00001 0.00001 2.09403 A45 2.09554 0.00000 0.00000 0.00000 -0.00001 2.09553 A46 2.08779 0.00000 0.00000 0.00000 0.00001 2.08780 A47 2.09738 0.00000 0.00000 0.00000 -0.00001 2.09737 A48 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09564 0.00000 -0.00001 0.00000 -0.00001 2.09564 A51 2.09253 0.00000 0.00001 0.00000 0.00001 2.09255 A52 2.12106 0.00000 0.00000 0.00000 -0.00001 2.12106 A53 2.09094 0.00000 -0.00001 0.00000 -0.00001 2.09093 A54 2.07118 0.00000 0.00001 0.00000 0.00001 2.07120 A55 1.92566 0.00000 0.00000 0.00002 0.00002 1.92568 A56 1.92211 0.00000 0.00000 0.00001 0.00000 1.92211 A57 1.99284 0.00000 -0.00002 -0.00001 -0.00003 1.99281 A58 1.85293 0.00000 0.00001 -0.00001 -0.00001 1.85292 A59 1.88308 0.00000 0.00001 -0.00001 0.00001 1.88309 A60 1.88133 0.00000 0.00000 0.00000 0.00000 1.88133 D1 0.06600 -0.00068 -0.00001 0.00002 0.00001 0.06601 D2 3.10444 0.00068 -0.00002 0.00003 0.00001 3.10446 D3 -3.08301 -0.00068 -0.00002 -0.00001 -0.00003 -3.08303 D4 -0.04456 0.00068 -0.00003 0.00000 -0.00003 -0.04459 D5 2.19896 0.00000 -0.00016 -0.00009 -0.00025 2.19871 D6 -2.04439 0.00000 -0.00015 -0.00009 -0.00024 -2.04463 D7 0.07480 0.00000 -0.00016 -0.00009 -0.00025 0.07455 D8 -0.93535 0.00000 -0.00015 -0.00006 -0.00021 -0.93555 D9 1.10449 0.00000 -0.00014 -0.00006 -0.00020 1.10429 D10 -3.05950 0.00000 -0.00015 -0.00006 -0.00021 -3.05971 D11 1.74533 0.00264 0.00000 0.00000 0.00000 1.74533 D12 -0.32287 0.00138 -0.00004 0.00002 -0.00002 -0.32288 D13 -2.54819 0.00139 -0.00001 0.00002 0.00001 -2.54819 D14 -1.29391 0.00130 0.00001 -0.00001 0.00000 -1.29391 D15 2.92108 0.00003 -0.00003 0.00001 -0.00002 2.92106 D16 0.69575 0.00004 0.00000 0.00001 0.00001 0.69575 D17 1.17537 0.00032 0.00003 0.00000 0.00003 1.17540 D18 -3.02988 0.00032 0.00003 0.00000 0.00003 -3.02986 D19 -0.93833 0.00032 0.00004 -0.00001 0.00003 -0.93829 D20 -0.89555 -0.00047 0.00000 0.00001 0.00001 -0.89554 D21 1.18238 -0.00047 -0.00001 0.00001 0.00001 1.18239 D22 -3.00924 -0.00047 0.00001 0.00001 0.00001 -3.00923 D23 -2.88047 0.00015 -0.00001 0.00000 -0.00001 -2.88048 D24 -0.80254 0.00015 -0.00001 0.00000 -0.00001 -0.80255 D25 1.28902 0.00015 0.00000 -0.00001 -0.00001 1.28902 D26 1.21901 0.00027 -0.00017 0.00006 -0.00012 1.21890 D27 -0.89006 0.00027 -0.00018 0.00007 -0.00011 -0.89017 D28 -2.95864 0.00027 -0.00015 0.00006 -0.00009 -2.95873 D29 -3.06412 -0.00040 -0.00017 0.00005 -0.00012 -3.06423 D30 1.10999 -0.00040 -0.00018 0.00007 -0.00012 1.10988 D31 -0.95858 -0.00040 -0.00015 0.00006 -0.00009 -0.95867 D32 -1.07196 0.00013 -0.00016 0.00005 -0.00011 -1.07207 D33 3.10215 0.00013 -0.00017 0.00007 -0.00011 3.10204 D34 1.03357 0.00013 -0.00014 0.00006 -0.00008 1.03349 D35 -3.10976 0.00000 -0.00004 0.00011 0.00007 -3.10970 D36 -1.02533 0.00000 -0.00007 0.00008 0.00001 -1.02532 D37 1.05909 0.00000 -0.00007 0.00010 0.00002 1.05911 D38 -0.98905 0.00000 -0.00005 0.00011 0.00006 -0.98900 D39 1.09539 0.00000 -0.00008 0.00008 0.00000 1.09538 D40 -3.10339 0.00000 -0.00009 0.00010 0.00001 -3.10338 D41 1.08925 0.00000 -0.00003 0.00010 0.00007 1.08932 D42 -3.10950 0.00000 -0.00006 0.00008 0.00001 -3.10948 D43 -1.02508 0.00000 -0.00007 0.00009 0.00003 -1.02506 D44 -3.04213 0.00000 0.00005 0.00003 0.00008 -3.04206 D45 -0.95784 0.00000 0.00002 0.00003 0.00005 -0.95779 D46 1.15346 0.00000 0.00000 0.00002 0.00002 1.15348 D47 1.12660 0.00000 0.00005 0.00003 0.00008 1.12668 D48 -3.07229 0.00000 0.00002 0.00003 0.00005 -3.07224 D49 -0.96099 0.00000 -0.00001 0.00002 0.00002 -0.96097 D50 -0.97345 0.00000 0.00001 0.00004 0.00004 -0.97340 D51 1.11085 0.00000 -0.00002 0.00003 0.00002 1.11086 D52 -3.06104 0.00000 -0.00004 0.00003 -0.00002 -3.06105 D53 1.14791 0.00000 -0.00003 -0.00005 -0.00008 1.14783 D54 -1.99201 0.00000 -0.00003 -0.00004 -0.00007 -1.99207 D55 -3.03443 0.00000 -0.00002 -0.00005 -0.00007 -3.03450 D56 0.10883 0.00000 -0.00002 -0.00003 -0.00006 0.10878 D57 -0.94474 0.00000 0.00002 -0.00006 -0.00005 -0.94479 D58 2.19853 0.00000 0.00002 -0.00005 -0.00004 2.19849 D59 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D60 0.00521 0.00000 0.00000 0.00000 -0.00001 0.00520 D61 0.00088 0.00000 0.00000 -0.00001 -0.00001 0.00088 D62 -3.13797 0.00000 0.00000 -0.00001 -0.00002 -3.13799 D63 3.14017 0.00000 0.00000 -0.00001 -0.00001 3.14016 D64 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00396 D65 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D66 3.13924 0.00000 0.00000 0.00002 0.00002 3.13926 D67 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D68 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D69 3.13798 0.00000 0.00000 0.00001 0.00001 3.13799 D70 -0.00231 0.00000 0.00000 0.00001 0.00001 -0.00230 D71 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D72 -3.14072 0.00000 0.00001 -0.00001 0.00000 -3.14072 D73 3.14013 0.00000 0.00000 0.00001 0.00001 3.14014 D74 -0.00043 0.00000 0.00001 -0.00001 0.00000 -0.00043 D75 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00121 D76 -3.14006 0.00000 0.00000 -0.00002 -0.00002 -3.14008 D77 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D78 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D79 -0.00126 0.00000 0.00000 0.00001 0.00001 -0.00125 D80 -3.14033 0.00000 0.00000 -0.00001 -0.00001 -3.14034 D81 3.14003 0.00000 -0.00001 0.00002 0.00001 3.14004 D82 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.383869D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,29) 1.505 -DE/DX = 0.0 ! ! R3 R(1,33) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5168 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1048 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5433 -DE/DX = 0.0 ! ! R8 R(3,9) 1.926 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0952 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0958 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8924 -DE/DX = 0.0 ! ! R13 R(9,14) 1.897 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -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) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -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) 1.0889 -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) 1.397 -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) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0994 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.1431 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.041 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.8147 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.637 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.5941 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 112.5501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4011 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.2695 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 110.5043 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.1102 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 105.459 -DE/DX = -0.0009 ! ! A12 A(5,3,9) 110.2646 -DE/DX = 0.0 ! ! A13 A(3,5,6) 112.0893 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.5666 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6259 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.8123 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.8432 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6723 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9149 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.5085 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.331 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3974 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.3464 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.3207 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5944 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0054 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2667 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6614 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7917 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.315 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1745 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9636 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.9899 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3754 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5118 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6052 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3563 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3958 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2479 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6117 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8368 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5513 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9558 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9785 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0656 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6214 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1708 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2078 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0351 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0716 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8933 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.528 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8018 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6701 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.3322 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1287 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.1812 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1648 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8926 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7923 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 3.7816 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) 177.8715 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) -176.6432 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) -2.5533 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 125.9911 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -117.1351 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.2858 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.5913 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.2824 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.2966 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 100.0001 -DE/DX = 0.0026 ! ! D12 D(1,2,3,5) -18.4989 -DE/DX = 0.0014 ! ! D13 D(1,2,3,9) -146.0008 -DE/DX = 0.0014 ! ! D14 D(34,2,3,4) -74.1356 -DE/DX = 0.0013 ! ! D15 D(34,2,3,5) 167.3653 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 39.8634 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 67.3438 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) -173.5996 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -53.7621 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -51.311 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 67.7456 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -172.4169 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -165.0385 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -45.9819 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 73.8556 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.8444 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -50.9968 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -169.5176 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -175.5609 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 63.598 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -54.9228 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -61.4186 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.7403 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 59.2194 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -178.1764 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.7469 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.6811 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.6685 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.761 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.811 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.4095 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.161 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.733 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -174.3015 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -54.8803 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.0884 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 64.5496 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.0292 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.0605 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -55.7744 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.6468 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -175.3845 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.7702 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.1337 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.8603 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.2358 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.1297 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.9663 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8581 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2986 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0507 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7927 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9184 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2278 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0116 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8654 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0524 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9777 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7928 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1324 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0092 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9499 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.916 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0247 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0702 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9122 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9891 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0284 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.072 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9274 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9105 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01006914 RMS(Int)= 0.00513703 Iteration 2 RMS(Cart)= 0.00010458 RMS(Int)= 0.00513688 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00513688 Iteration 1 RMS(Cart)= 0.00616787 RMS(Int)= 0.00313341 Iteration 2 RMS(Cart)= 0.00377243 RMS(Int)= 0.00348637 Iteration 3 RMS(Cart)= 0.00230530 RMS(Int)= 0.00398422 Iteration 4 RMS(Cart)= 0.00140798 RMS(Int)= 0.00435854 Iteration 5 RMS(Cart)= 0.00085966 RMS(Int)= 0.00460654 Iteration 6 RMS(Cart)= 0.00052477 RMS(Int)= 0.00476394 Iteration 7 RMS(Cart)= 0.00032030 RMS(Int)= 0.00486202 Iteration 8 RMS(Cart)= 0.00019548 RMS(Int)= 0.00492258 Iteration 9 RMS(Cart)= 0.00011930 RMS(Int)= 0.00495979 Iteration 10 RMS(Cart)= 0.00007281 RMS(Int)= 0.00498259 Iteration 11 RMS(Cart)= 0.00004443 RMS(Int)= 0.00499653 Iteration 12 RMS(Cart)= 0.00002711 RMS(Int)= 0.00500505 Iteration 13 RMS(Cart)= 0.00001655 RMS(Int)= 0.00501026 Iteration 14 RMS(Cart)= 0.00001010 RMS(Int)= 0.00501344 Iteration 15 RMS(Cart)= 0.00000616 RMS(Int)= 0.00501538 Iteration 16 RMS(Cart)= 0.00000376 RMS(Int)= 0.00501656 Iteration 17 RMS(Cart)= 0.00000229 RMS(Int)= 0.00501728 Iteration 18 RMS(Cart)= 0.00000140 RMS(Int)= 0.00501772 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.00501799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090184 0.091338 -0.168245 2 6 0 0.692009 0.883177 0.733956 3 6 0 1.665679 0.627165 1.868413 4 1 0 2.652415 0.978687 1.516903 5 6 0 1.832039 -0.826567 2.359214 6 1 0 2.313814 -1.462124 1.608546 7 1 0 2.462423 -0.860680 3.255237 8 1 0 0.867359 -1.279795 2.613696 9 14 0 1.267824 1.792500 3.349342 10 6 0 -0.356462 1.266307 4.165334 11 1 0 -0.626203 1.932176 4.993446 12 1 0 -1.171889 1.299002 3.433052 13 1 0 -0.311798 0.244231 4.558367 14 6 0 1.123697 3.589983 2.760491 15 1 0 0.998267 4.260322 3.619068 16 1 0 2.018898 3.916794 2.217899 17 1 0 0.262654 3.737243 2.098553 18 6 0 2.695076 1.685319 4.592492 19 6 0 3.978116 2.151800 4.245361 20 6 0 5.047585 2.082995 5.138489 21 6 0 4.858719 1.542351 6.412258 22 6 0 3.597838 1.074048 6.782575 23 6 0 2.532886 1.145735 5.881342 24 1 0 1.559156 0.775272 6.193647 25 1 0 3.442259 0.653019 7.772915 26 1 0 5.689458 1.487774 7.111284 27 1 0 6.026918 2.451352 4.842803 28 1 0 4.150209 2.580778 3.259386 29 6 0 0.112711 -1.398809 -0.378469 30 1 0 -0.911021 -1.797622 -0.394842 31 1 0 0.549331 -1.636014 -1.359200 32 1 0 0.673363 -1.947295 0.376740 33 1 0 -0.543963 0.611181 -0.889405 34 1 0 0.475034 1.944998 0.600814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342821 0.000000 3 C 2.630071 1.516763 0.000000 4 H 3.192513 2.113130 1.104886 0.000000 5 C 3.203851 2.619992 1.543340 2.154401 0.000000 6 H 3.242648 2.982549 2.202893 2.465888 1.095236 7 H 4.272481 3.540094 2.184437 2.537946 1.096086 8 H 3.197375 2.870997 2.197558 3.080604 1.095803 9 Si 4.080956 2.828193 1.925992 2.436640 2.856256 10 C 4.512201 3.608385 3.126245 4.018738 3.525866 11 H 5.526749 4.580539 4.089207 4.872866 4.537928 12 H 4.002577 3.306380 3.309268 4.289467 3.833374 13 H 4.746138 4.005247 3.360492 4.310045 3.252525 14 C 4.678265 3.408812 3.141312 3.271446 4.490956 15 H 5.705154 4.452278 4.087795 4.233726 5.306491 16 H 4.903849 3.628437 3.326945 3.086295 4.749143 17 H 4.296597 3.192517 3.419654 3.695796 4.833144 18 C 5.656046 4.420861 3.098379 3.156009 3.470149 19 C 6.232290 4.973718 3.649898 3.252408 4.127210 20 C 7.530203 6.309558 4.924441 4.480203 5.150695 21 C 8.255143 7.073832 5.628463 5.399073 5.585672 22 C 7.847500 6.713126 5.299238 5.350721 5.128011 23 C 6.608786 5.472966 4.138184 4.369270 4.097139 24 H 6.565007 5.529179 4.329080 4.807132 4.164520 25 H 8.637935 7.560675 6.166040 6.314079 5.838676 26 H 9.289427 8.124676 6.664768 6.385914 6.543548 27 H 8.119426 6.913975 5.585253 4.961615 5.874519 28 H 5.867689 4.606387 3.453158 2.801131 4.218320 29 C 1.505072 2.603946 3.400700 3.961693 3.283056 30 H 2.149867 3.321231 4.200155 4.905174 4.006514 31 H 2.147774 3.278411 4.097035 4.419456 4.015862 32 H 2.189322 2.852985 3.136499 3.711871 2.555145 33 H 1.091994 2.058375 3.533884 4.017737 4.273878 34 H 2.043432 1.091911 2.182001 2.552247 3.551761 6 7 8 9 10 6 H 0.000000 7 H 1.759378 0.000000 8 H 1.770820 1.769594 0.000000 9 Si 3.836279 2.911234 3.184422 0.000000 10 C 4.594766 3.646706 3.223035 1.892360 0.000000 11 H 5.623390 4.512319 4.267399 2.511957 1.096317 12 H 4.806534 4.231320 3.388226 2.490531 1.096461 13 H 4.301968 3.258110 2.737666 2.520731 1.095951 14 C 5.316685 4.673902 4.878729 1.896962 3.092560 15 H 6.206388 5.338613 5.632123 2.497111 3.331340 16 H 5.421351 4.908874 5.337344 2.521290 4.057083 17 H 5.610774 5.226643 5.079539 2.521283 3.280308 18 C 4.353813 2.885219 4.006006 1.895774 3.109650 19 C 4.773168 3.514642 4.910701 2.877087 4.424825 20 C 5.701041 4.346829 5.929353 4.191901 5.551373 21 C 6.211204 4.635037 6.190681 4.726369 5.685331 22 C 5.903512 4.180245 5.511410 4.210965 4.745882 23 C 5.010559 3.305616 4.397123 2.903397 3.362671 24 H 5.157383 3.482310 4.185443 3.034749 2.832801 25 H 6.614126 4.864234 6.081399 5.059110 5.274566 26 H 7.097675 5.549602 7.151250 5.813426 6.729102 27 H 6.289900 5.118158 6.746215 5.031251 6.527697 28 H 4.737370 3.833050 5.108625 2.989585 4.781073 29 C 2.965989 4.360568 3.088157 5.041360 5.288583 30 H 3.811258 5.057773 3.532999 5.626300 5.521812 31 H 3.457045 5.055106 4.001492 5.868671 6.305902 32 H 2.108037 3.559103 2.342470 4.814126 5.073581 33 H 4.324957 5.327551 4.223665 4.758682 5.100464 34 H 4.000640 4.343675 3.821637 2.864643 3.722609 11 12 13 14 15 11 H 0.000000 12 H 1.770173 0.000000 13 H 1.771243 1.765965 0.000000 14 C 3.285813 3.312197 4.060426 0.000000 15 H 3.154059 3.676084 4.327533 1.096468 0.000000 16 H 4.317283 4.302389 4.939398 1.096629 1.767194 17 H 3.525442 3.127910 4.310663 1.096012 1.768249 18 C 3.354489 4.055485 3.334545 3.074607 3.233784 19 C 4.669863 5.282960 4.705333 3.524332 3.703729 20 C 5.677645 6.496539 5.695664 4.829367 4.842145 21 C 5.678852 6.730759 5.644137 5.610578 5.485651 22 C 4.666892 5.832683 4.573942 5.350556 5.188245 23 C 3.374417 4.443307 3.264231 4.207122 4.144103 24 H 2.748582 3.918391 2.540987 4.460805 4.369053 25 H 5.090587 6.367265 4.959171 6.255069 6.019982 26 H 6.676099 7.787368 6.639191 6.647921 6.472238 27 H 6.675047 7.425505 6.718006 5.447392 5.482447 28 H 5.122671 5.477028 5.201568 3.229112 3.589565 29 C 6.363877 4.843148 5.220358 5.980235 6.985004 30 H 6.559433 4.930508 5.390966 6.566772 7.513691 31 H 7.380377 5.877295 6.268529 6.679281 7.729908 32 H 6.168723 4.825396 4.822793 6.045371 7.010903 33 H 6.029903 4.421654 5.465050 4.997609 6.001753 34 H 4.528588 3.339347 4.378806 2.791227 3.839839 16 17 18 19 20 16 H 0.000000 17 H 1.769428 0.000000 18 C 3.327971 4.043118 0.000000 19 C 3.326310 4.574611 1.408651 0.000000 20 C 4.589729 5.905363 2.447562 1.395054 0.000000 21 C 5.594212 6.674535 2.830784 2.417092 1.396586 22 C 5.604509 6.336885 2.446445 2.782735 2.413040 23 C 4.622096 5.116577 1.406624 2.403600 2.784601 24 H 5.087936 5.217661 2.163838 3.397354 3.872033 25 H 6.598211 7.198661 3.426225 3.870030 3.400310 26 H 6.581669 7.722550 3.917864 3.403401 2.158289 27 H 5.010176 6.512385 3.427919 2.155054 1.087294 28 H 2.722521 4.218771 2.167125 1.088937 2.141051 29 C 6.215329 5.704135 6.394600 6.994854 8.180022 30 H 6.932921 6.182982 7.071656 7.812367 9.010102 31 H 6.766752 6.396103 7.145496 7.583878 8.734144 32 H 6.291889 5.953763 5.920791 6.533774 7.619141 33 H 5.210631 4.398953 6.457271 7.013453 8.352674 34 H 2.981017 2.345308 4.574879 5.059355 6.443428 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418404 1.396954 0.000000 24 H 3.394601 2.142971 1.087624 0.000000 25 H 2.156076 1.087311 2.155870 2.460713 0.000000 26 H 1.087080 2.157335 3.404951 4.290584 2.486861 27 H 2.157349 3.400016 3.871880 4.959326 4.301165 28 H 3.394248 3.871461 3.398491 4.310835 4.958770 29 C 8.791415 8.339165 7.177548 7.071884 9.041070 30 H 9.527956 8.949392 7.740436 7.491979 9.574390 31 H 9.437605 9.106389 8.006127 7.992468 9.849072 32 H 8.131563 7.662623 6.582197 6.483318 8.314555 33 H 9.130736 8.730867 7.456257 7.390512 9.535592 34 H 7.290521 6.980303 5.723422 5.815786 7.868461 26 27 28 29 30 26 H 0.000000 27 H 2.487643 0.000000 28 H 4.289646 2.458861 0.000000 29 C 9.773887 8.778568 6.735911 0.000000 30 H 10.521506 9.675831 7.624948 1.098794 0.000000 31 H 10.388843 9.229049 7.216578 1.099425 1.757479 32 H 9.072761 8.243444 6.395432 1.088810 1.768619 33 H 10.180127 8.911841 6.567118 2.175394 2.486294 34 H 8.353771 7.005304 4.580299 3.503044 4.113354 31 32 33 34 31 H 0.000000 32 H 1.767984 0.000000 33 H 2.542811 3.103354 0.000000 34 H 4.082991 3.903779 2.244588 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1186897 0.3121699 0.2975061 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8602127458 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.009213 -0.002955 -0.004503 Rot= 1.000000 0.000101 0.000382 -0.000061 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) = -796.932965609 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 -0.002555596 -0.000360266 0.002050057 2 6 0.002885249 0.000190557 -0.001786477 3 6 -0.002409744 -0.000813244 0.000745502 4 1 0.000175018 -0.000036473 0.000429372 5 6 0.001178006 0.001009484 -0.001252244 6 1 -0.000099435 -0.000253664 -0.000320108 7 1 0.000028569 0.000026033 -0.000054816 8 1 0.000080322 0.000457472 -0.000000181 9 14 -0.001039176 -0.000424288 0.000905724 10 6 -0.000029462 0.000230050 0.000229184 11 1 -0.000089193 -0.000046442 0.000046530 12 1 0.000050750 -0.000003074 -0.000026225 13 1 0.000019974 -0.000015011 0.000010357 14 6 0.000057741 -0.000017256 -0.000067082 15 1 0.000037206 -0.000047874 0.000018502 16 1 0.000007201 0.000072629 -0.000017068 17 1 0.000020905 0.000036666 0.000088304 18 6 0.000037030 0.000029293 -0.000058889 19 6 -0.000000666 -0.000018357 0.000033416 20 6 0.000014083 0.000006857 -0.000009636 21 6 0.000001750 0.000005965 -0.000007384 22 6 -0.000002420 0.000001407 -0.000010197 23 6 -0.000005551 -0.000025474 0.000008797 24 1 0.000002765 0.000007624 -0.000002276 25 1 0.000001963 0.000001422 -0.000002897 26 1 -0.000000758 0.000006691 -0.000005049 27 1 -0.000004098 0.000004730 0.000000633 28 1 0.000009552 0.000018841 -0.000001710 29 6 0.000356505 0.000102356 -0.000211031 30 1 0.000032819 0.000074429 0.000048729 31 1 -0.000017795 -0.000086303 0.000025124 32 1 0.000221492 -0.000013070 0.000103391 33 1 -0.000004225 0.000003297 0.000013440 34 1 0.001039220 -0.000125008 -0.000923794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885249 RMS 0.000614180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673752 RMS 0.000326001 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 --- 0.00085 0.00094 0.00100 0.00132 0.00160 Eigenvalues --- 0.00324 0.01047 0.01364 0.01898 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02208 0.02234 Eigenvalues --- 0.02312 0.02458 0.02519 0.02903 0.03103 Eigenvalues --- 0.03168 0.03583 0.04220 0.04623 0.05023 Eigenvalues --- 0.05261 0.05320 0.05481 0.05579 0.05673 Eigenvalues --- 0.06942 0.07034 0.08614 0.09657 0.11929 Eigenvalues --- 0.13004 0.13038 0.13799 0.13902 0.14774 Eigenvalues --- 0.15111 0.15711 0.15838 0.15935 0.15975 Eigenvalues --- 0.16005 0.16013 0.16038 0.16091 0.16146 Eigenvalues --- 0.16401 0.16613 0.16703 0.16974 0.17339 Eigenvalues --- 0.18469 0.18751 0.19802 0.20069 0.20149 Eigenvalues --- 0.20300 0.21982 0.22014 0.23326 0.28264 Eigenvalues --- 0.30448 0.33228 0.33809 0.33816 0.33880 Eigenvalues --- 0.33988 0.34044 0.34083 0.34101 0.34119 Eigenvalues --- 0.34188 0.34280 0.34509 0.34667 0.34688 Eigenvalues --- 0.34740 0.35012 0.35080 0.35124 0.35129 Eigenvalues --- 0.35143 0.35154 0.41337 0.41406 0.44030 Eigenvalues --- 0.45564 0.46031 0.46339 0.46644 0.62385 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.14482637D-04 EMin= 8.54239561D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03799160 RMS(Int)= 0.00065982 Iteration 2 RMS(Cart)= 0.00089570 RMS(Int)= 0.00005496 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005496 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000263 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53756 -0.00032 0.00000 0.00033 0.00033 2.53790 R2 2.84417 -0.00007 0.00000 0.00045 0.00045 2.84463 R3 2.06357 0.00000 0.00000 -0.00008 -0.00008 2.06349 R4 2.86627 -0.00078 0.00000 -0.00357 -0.00357 2.86270 R5 2.06341 -0.00021 0.00000 0.00020 0.00020 2.06361 R6 2.08793 0.00001 0.00000 -0.00004 -0.00004 2.08789 R7 2.91649 -0.00156 0.00000 -0.00250 -0.00250 2.91399 R8 3.63960 0.00095 0.00000 0.00127 0.00127 3.64087 R9 2.06970 0.00032 0.00000 0.00051 0.00051 2.07021 R10 2.07130 -0.00003 0.00000 -0.00020 -0.00020 2.07110 R11 2.07077 -0.00026 0.00000 -0.00003 -0.00003 2.07074 R12 3.57604 0.00010 0.00000 -0.00034 -0.00034 3.57570 R13 3.58474 0.00003 0.00000 -0.00032 -0.00032 3.58442 R14 3.58249 0.00001 0.00000 -0.00010 -0.00010 3.58239 R15 2.07174 0.00003 0.00000 -0.00004 -0.00004 2.07170 R16 2.07201 -0.00002 0.00000 0.00001 0.00001 2.07202 R17 2.07105 0.00002 0.00000 -0.00001 -0.00001 2.07104 R18 2.07202 -0.00002 0.00000 0.00000 0.00000 2.07203 R19 2.07233 0.00004 0.00000 0.00003 0.00003 2.07236 R20 2.07116 -0.00007 0.00000 -0.00003 -0.00003 2.07114 R21 2.66196 0.00001 0.00000 0.00000 0.00000 2.66196 R22 2.65813 0.00000 0.00000 0.00000 0.00000 2.65814 R23 2.63627 -0.00001 0.00000 0.00001 0.00001 2.63629 R24 2.05779 0.00001 0.00000 0.00002 0.00002 2.05781 R25 2.63917 -0.00001 0.00000 0.00000 0.00000 2.63916 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63986 -0.00001 0.00000 -0.00004 -0.00004 2.63982 R30 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05531 0.00000 0.00000 0.00001 0.00001 2.05533 R32 2.07642 -0.00006 0.00000 -0.00014 -0.00014 2.07628 R33 2.07761 -0.00001 0.00000 0.00001 0.00001 2.07762 R34 2.05755 0.00019 0.00000 -0.00010 -0.00010 2.05745 A1 2.30632 -0.00075 0.00000 0.00245 0.00245 2.30876 A2 2.00783 0.00037 0.00000 -0.00139 -0.00140 2.00644 A3 1.96902 0.00039 0.00000 -0.00108 -0.00108 1.96793 A4 2.33325 -0.00100 0.00000 0.00510 0.00485 2.33809 A5 1.98499 0.00041 0.00000 -0.00111 -0.00137 1.98362 A6 1.96373 0.00060 0.00000 -0.00590 -0.00615 1.95758 A7 1.85630 0.00019 0.00000 -0.00457 -0.00505 1.85125 A8 2.05561 -0.00057 0.00000 -0.00390 -0.00401 2.05159 A9 1.91811 0.00059 0.00000 0.00928 0.00925 1.92736 A10 1.88030 -0.00044 0.00000 -0.02977 -0.02988 1.85042 A11 1.80967 0.00024 0.00000 0.03138 0.03143 1.84110 A12 1.92588 0.00005 0.00000 0.00099 0.00107 1.92695 A13 1.95633 0.00013 0.00000 -0.00246 -0.00246 1.95386 A14 1.92973 0.00006 0.00000 -0.00252 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0.00103 1.12771 D48 -3.07224 -0.00012 0.00000 0.00131 0.00131 -3.07093 D49 -0.96097 -0.00006 0.00000 0.00142 0.00142 -0.95954 D50 -0.97340 -0.00002 0.00000 -0.00020 -0.00020 -0.97360 D51 1.11086 -0.00005 0.00000 0.00008 0.00008 1.11094 D52 -3.06105 0.00001 0.00000 0.00020 0.00020 -3.06086 D53 1.14783 -0.00008 0.00000 -0.00459 -0.00459 1.14324 D54 -1.99208 -0.00008 0.00000 -0.00440 -0.00440 -1.99647 D55 -3.03450 0.00010 0.00000 -0.00481 -0.00481 -3.03931 D56 0.10878 0.00011 0.00000 -0.00461 -0.00461 0.10417 D57 -0.94479 0.00000 0.00000 -0.00502 -0.00502 -0.94981 D58 2.19849 0.00000 0.00000 -0.00482 -0.00482 2.19367 D59 -3.13912 0.00000 0.00000 0.00001 0.00001 -3.13911 D60 0.00520 0.00001 0.00000 -0.00015 -0.00015 0.00505 D61 0.00088 0.00000 0.00000 -0.00018 -0.00018 0.00069 D62 -3.13799 0.00000 0.00000 -0.00034 -0.00034 -3.13833 D63 3.14016 0.00000 0.00000 0.00003 0.00003 3.14019 D64 -0.00396 -0.00001 0.00000 0.00009 0.00009 -0.00388 D65 0.00021 0.00000 0.00000 0.00022 0.00022 0.00043 D66 3.13926 0.00000 0.00000 0.00028 0.00028 3.13955 D67 -0.00091 0.00000 0.00000 0.00005 0.00005 -0.00086 D68 -3.14120 0.00000 0.00000 -0.00004 -0.00004 -3.14125 D69 3.13799 0.00000 0.00000 0.00021 0.00021 3.13820 D70 -0.00230 0.00000 0.00000 0.00011 0.00011 -0.00219 D71 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00011 D72 -3.14072 0.00000 0.00000 -0.00006 -0.00006 -3.14078 D73 3.14014 0.00000 0.00000 0.00014 0.00014 3.14028 D74 -0.00043 0.00000 0.00000 0.00004 0.00004 -0.00039 D75 0.00121 0.00000 0.00000 -0.00001 -0.00001 0.00121 D76 -3.14008 0.00000 0.00000 -0.00002 -0.00002 -3.14010 D77 -3.14140 0.00000 0.00000 0.00009 0.00009 -3.14131 D78 0.00049 0.00000 0.00000 0.00008 0.00008 0.00057 D79 -0.00125 0.00000 0.00000 -0.00013 -0.00013 -0.00138 D80 -3.14034 0.00000 0.00000 -0.00019 -0.00019 -3.14053 D81 3.14004 0.00000 0.00000 -0.00012 -0.00012 3.13993 D82 0.00096 0.00000 0.00000 -0.00018 -0.00018 0.00078 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.164472 0.001800 NO RMS Displacement 0.037985 0.001200 NO Predicted change in Energy=-2.173447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098360 0.091363 -0.171121 2 6 0 0.714372 0.888652 0.716855 3 6 0 1.681295 0.643259 1.856894 4 1 0 2.671577 0.972767 1.494282 5 6 0 1.865529 -0.811067 2.335234 6 1 0 2.306954 -1.444838 1.558309 7 1 0 2.539337 -0.847116 3.198864 8 1 0 0.914543 -1.263460 2.638090 9 14 0 1.270146 1.793512 3.346831 10 6 0 -0.354280 1.249223 4.150155 11 1 0 -0.638327 1.912161 4.975801 12 1 0 -1.162796 1.273845 3.409927 13 1 0 -0.302839 0.227590 4.543495 14 6 0 1.114077 3.594480 2.772386 15 1 0 0.980141 4.256669 3.635989 16 1 0 2.008280 3.933424 2.235590 17 1 0 0.253798 3.738958 2.108866 18 6 0 2.693474 1.685758 4.594339 19 6 0 3.975904 2.158974 4.254140 20 6 0 5.042437 2.089834 5.150759 21 6 0 4.851147 1.542000 6.421087 22 6 0 3.590811 1.066829 6.784473 23 6 0 2.528836 1.138862 5.879793 24 1 0 1.555504 0.762801 6.186624 25 1 0 3.433347 0.640155 7.772099 26 1 0 5.679596 1.487091 7.122790 27 1 0 6.021377 2.463444 4.860427 28 1 0 4.149848 2.593436 3.270885 29 6 0 0.063957 -1.404510 -0.335864 30 1 0 -0.975139 -1.760669 -0.360739 31 1 0 0.508277 -1.690171 -1.300085 32 1 0 0.586328 -1.952403 0.446650 33 1 0 -0.504890 0.612433 -0.917401 34 1 0 0.553602 1.953356 0.535036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342997 0.000000 3 C 2.631181 1.514875 0.000000 4 H 3.189339 2.107634 1.104863 0.000000 5 C 3.196729 2.614069 1.542016 2.130487 0.000000 6 H 3.198238 2.947801 2.200171 2.445784 1.095507 7 H 4.265667 3.536065 2.181362 2.497010 1.095981 8 H 3.223874 2.891850 2.198580 3.065318 1.095789 9 Si 4.079998 2.836271 1.926665 2.463649 2.856858 10 C 4.496549 3.613804 3.125669 4.035580 3.530763 11 H 5.508977 4.584320 4.088807 4.894783 4.545092 12 H 3.976517 3.305264 3.301272 4.296831 3.830479 13 H 4.733617 4.014337 3.365619 4.324366 3.264513 14 C 4.686976 3.421473 3.141587 3.306469 4.490504 15 H 5.711515 4.464921 4.088219 4.269881 5.306395 16 H 4.919501 3.640246 3.327990 3.123298 4.747684 17 H 4.304352 3.205319 3.418273 3.724941 4.832354 18 C 5.655645 4.425732 3.099180 3.181067 3.467446 19 C 6.236449 4.976313 3.648207 3.274930 4.117891 20 C 7.533936 6.311457 4.923353 4.498737 5.141513 21 C 8.255334 7.076583 5.629170 5.417375 5.580774 22 C 7.844044 6.717264 5.301575 5.370284 5.128237 23 C 6.604395 5.478213 4.140974 4.390976 4.099525 24 H 6.557058 5.535495 4.333206 4.827812 4.172095 25 H 8.632384 7.565120 6.169226 6.332606 5.841541 26 H 9.289747 8.126966 6.665443 6.402563 6.538298 27 H 8.125600 6.914728 5.583064 4.977370 5.862602 28 H 5.875570 4.607803 3.449104 2.822795 4.205259 29 C 1.505311 2.605734 3.408420 3.974992 3.276064 30 H 2.149041 3.321830 4.213479 4.920499 4.029815 31 H 2.148593 3.280373 4.097241 4.424883 3.978756 32 H 2.190144 2.856746 3.150428 3.741980 2.550637 33 H 1.091951 2.057593 3.532289 4.004497 4.269059 34 H 2.042773 1.092017 2.176087 2.523396 3.550197 6 7 8 9 10 6 H 0.000000 7 H 1.761447 0.000000 8 H 1.771336 1.768549 0.000000 9 Si 3.841965 2.933540 3.158140 0.000000 10 C 4.588878 3.697650 3.195283 1.892179 0.000000 11 H 5.623467 4.568224 4.238027 2.511950 1.096294 12 H 4.781097 4.271863 3.368826 2.488622 1.096468 13 H 4.303414 3.322799 2.708472 2.521587 1.095946 14 C 5.318991 4.684125 4.863891 1.896795 3.091044 15 H 6.211632 5.354512 5.609985 2.496970 3.330132 16 H 5.428961 4.905454 5.325962 2.521690 4.056129 17 H 5.602705 5.238689 5.073544 2.519976 3.276492 18 C 4.378071 2.895955 3.960984 1.895719 3.110735 19 C 4.800038 3.494840 4.867916 2.877133 4.425942 20 C 5.734324 4.324474 5.881972 4.191913 5.552692 21 C 6.248258 4.629801 6.138284 4.726296 5.686768 22 C 5.938817 4.198258 5.457577 4.210811 4.747278 23 C 5.039838 3.336405 4.345772 2.903233 3.363955 24 H 5.182629 3.533619 4.136261 3.034504 2.833917 25 H 6.650350 4.891391 6.027120 5.058919 5.275942 26 H 7.136833 5.541384 7.098155 5.813347 6.730588 27 H 6.322626 5.083817 6.701369 5.031299 6.528999 28 H 4.757818 3.799517 5.073783 2.989704 4.781966 29 C 2.936077 4.351149 3.096416 5.024389 5.228919 30 H 3.815053 5.084968 3.579258 5.605318 5.458304 31 H 3.386124 5.007643 3.982004 5.857501 6.252132 32 H 2.110440 3.551139 2.320511 4.786495 4.985088 33 H 4.274104 5.323649 4.263247 4.767534 5.109629 34 H 3.958415 4.345316 3.860184 2.906059 3.793302 11 12 13 14 15 11 H 0.000000 12 H 1.770446 0.000000 13 H 1.771220 1.766113 0.000000 14 C 3.279658 3.312998 4.059609 0.000000 15 H 3.148215 3.679745 4.324706 1.096469 0.000000 16 H 4.312632 4.302110 4.939727 1.096646 1.767109 17 H 3.514597 3.126703 4.308940 1.095998 1.768531 18 C 3.361201 4.055037 3.332676 3.075261 3.234739 19 C 4.676841 5.282271 4.703362 3.527935 3.709048 20 C 5.686234 6.496249 5.692864 4.832456 4.846850 21 C 5.688603 6.731010 5.640620 5.611719 5.487339 22 C 4.676697 5.833283 4.570209 5.349773 5.186871 23 C 3.383211 4.443716 3.261057 4.205661 4.141719 24 H 2.756813 3.919230 2.537668 4.457610 4.363931 25 H 5.100570 6.368252 4.955116 6.253334 6.017043 26 H 6.686285 7.787757 6.635408 6.649141 6.474043 27 H 6.683478 7.425054 6.715296 5.451674 5.488986 28 H 5.128109 5.475841 5.200306 3.235196 3.598151 29 C 6.301373 4.765444 5.158143 5.979454 6.975956 30 H 6.487048 4.843698 5.334480 6.546672 7.483670 31 H 7.326544 5.810515 6.203479 6.699220 7.742893 32 H 6.078474 4.716897 4.725159 6.037837 6.991391 33 H 6.036301 4.426745 5.478167 5.012802 6.018234 34 H 4.598129 3.416541 4.447416 2.830751 3.886270 16 17 18 19 20 16 H 0.000000 17 H 1.769769 0.000000 18 C 3.329443 4.042923 0.000000 19 C 3.330880 4.577404 1.408650 0.000000 20 C 4.593815 5.907942 2.447551 1.395062 0.000000 21 C 5.596354 6.675140 2.830764 2.417099 1.396584 22 C 5.604829 6.335395 2.446420 2.782744 2.413044 23 C 4.621772 5.114312 1.406625 2.403619 2.784606 24 H 5.086111 5.213449 2.163838 3.397371 3.872045 25 H 6.597679 7.196132 3.426201 3.870041 3.400318 26 H 6.583907 7.723317 3.917838 3.403403 2.158282 27 H 5.015532 6.516363 3.427905 2.155051 1.087290 28 H 2.730149 4.223945 2.167126 1.088946 2.141088 29 C 6.235889 5.698071 6.385219 7.004990 8.191382 30 H 6.932850 6.152652 7.063241 7.821351 9.022982 31 H 6.809980 6.415695 7.135560 7.595378 8.744165 32 H 6.313890 5.938444 5.905895 6.549017 7.637095 33 H 5.223635 4.416906 6.462263 7.015279 8.353329 34 H 2.988083 2.398999 4.596586 5.058276 6.439966 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418398 1.396934 0.000000 24 H 3.394612 2.142973 1.087632 0.000000 25 H 2.156088 1.087314 2.155845 2.460705 0.000000 26 H 1.087074 2.157337 3.404937 4.290587 2.486873 27 H 2.157349 3.400020 3.871881 4.959335 4.301176 28 H 3.394276 3.871479 3.398510 4.310845 4.958791 29 C 8.789510 8.321383 7.153934 7.033121 9.015127 30 H 9.531338 8.938495 7.722006 7.459223 9.557289 31 H 9.429949 9.080921 7.977264 7.947613 9.812796 32 H 8.129786 7.636142 6.545861 6.423311 8.275812 33 H 9.132613 8.734993 7.462069 7.398310 9.540329 34 H 7.299568 7.004714 5.755986 5.861883 7.898893 26 27 28 29 30 26 H 0.000000 27 H 2.487643 0.000000 28 H 4.289674 2.458895 0.000000 29 C 9.773857 8.800759 6.759195 0.000000 30 H 10.527899 9.698193 7.642801 1.098721 0.000000 31 H 10.381828 9.251956 7.245971 1.099429 1.757232 32 H 9.074268 8.277734 6.429590 1.088754 1.768282 33 H 10.181236 8.910763 6.567549 2.174818 2.482462 34 H 8.360127 6.990405 4.563721 3.503354 4.115027 31 32 33 34 31 H 0.000000 32 H 1.768033 0.000000 33 H 2.544590 3.103188 0.000000 34 H 4.079830 3.906896 2.242332 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1209143 0.3121280 0.2977695 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8513971021 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.003866 0.003739 -0.002020 Rot= 1.000000 -0.000367 0.000171 -0.000367 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) = -796.933181067 A.U. after 11 cycles NFock= 11 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 -0.002959279 -0.000376435 0.002393675 2 6 0.004587512 0.001368335 -0.003733723 3 6 -0.001025735 -0.004040445 0.000068526 4 1 -0.000610614 0.003165685 0.001258180 5 6 -0.000014119 -0.000045271 -0.000037555 6 1 -0.000068835 -0.000054036 -0.000070726 7 1 0.000010373 -0.000022854 -0.000005323 8 1 0.000033012 -0.000020179 0.000003672 9 14 0.000007685 0.000032787 -0.000025667 10 6 -0.000004334 -0.000027463 -0.000017681 11 1 -0.000000536 -0.000002705 -0.000001118 12 1 -0.000014735 -0.000010211 0.000027275 13 1 -0.000004203 -0.000007831 0.000005148 14 6 -0.000008655 -0.000007567 -0.000000870 15 1 -0.000002900 -0.000001867 0.000002358 16 1 -0.000003905 0.000002694 0.000000071 17 1 0.000006369 -0.000007683 -0.000015468 18 6 -0.000016124 -0.000032685 0.000027705 19 6 -0.000004055 0.000007814 -0.000002082 20 6 -0.000002836 -0.000000706 -0.000010122 21 6 0.000000247 0.000001921 -0.000000713 22 6 -0.000001784 0.000005553 0.000002605 23 6 -0.000000978 -0.000004032 -0.000005167 24 1 0.000006878 0.000006679 -0.000001865 25 1 0.000005496 -0.000000716 -0.000003414 26 1 0.000002331 0.000006871 -0.000001110 27 1 -0.000001581 0.000007974 0.000000031 28 1 -0.000002146 0.000005123 -0.000007889 29 6 0.000035813 0.000012139 0.000000958 30 1 -0.000002180 0.000029147 0.000046380 31 1 0.000011008 0.000007991 0.000018503 32 1 0.000093202 0.000012206 0.000129892 33 1 0.000003537 -0.000002635 -0.000018606 34 1 -0.000053930 -0.000007600 -0.000025881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587512 RMS 0.000890621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002706836 RMS 0.000338506 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= -2.15D-04 DEPred=-2.17D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.2495D+00 6.6942D-01 Trust test= 9.91D-01 RLast= 2.23D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00095 0.00100 0.00132 0.00161 Eigenvalues --- 0.00328 0.01065 0.01365 0.01905 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02207 0.02235 Eigenvalues --- 0.02311 0.02448 0.02515 0.02906 0.03097 Eigenvalues --- 0.03177 0.03595 0.04218 0.04625 0.05001 Eigenvalues --- 0.05253 0.05320 0.05480 0.05587 0.05646 Eigenvalues --- 0.06937 0.07029 0.08617 0.09656 0.11926 Eigenvalues --- 0.12979 0.13051 0.13794 0.13904 0.14776 Eigenvalues --- 0.15121 0.15718 0.15837 0.15935 0.15975 Eigenvalues --- 0.16005 0.16014 0.16039 0.16094 0.16154 Eigenvalues --- 0.16410 0.16592 0.16693 0.16973 0.17345 Eigenvalues --- 0.18460 0.18807 0.19801 0.20072 0.20158 Eigenvalues --- 0.20297 0.21982 0.22015 0.23327 0.28435 Eigenvalues --- 0.30327 0.33227 0.33810 0.33816 0.33867 Eigenvalues --- 0.33989 0.34044 0.34083 0.34101 0.34118 Eigenvalues --- 0.34188 0.34280 0.34503 0.34666 0.34687 Eigenvalues --- 0.34738 0.35015 0.35080 0.35124 0.35129 Eigenvalues --- 0.35143 0.35154 0.41337 0.41406 0.44030 Eigenvalues --- 0.45546 0.45944 0.46118 0.46443 0.62168 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.47234509D-06 EMin= 8.56921793D-04 Quartic linear search produced a step of 0.03243. Iteration 1 RMS(Cart)= 0.00520431 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53790 -0.00022 0.00001 -0.00013 -0.00012 2.53777 R2 2.84463 -0.00009 0.00001 -0.00020 -0.00019 2.84444 R3 2.06349 0.00001 0.00000 0.00002 0.00001 2.06350 R4 2.86270 -0.00002 -0.00012 0.00049 0.00037 2.86307 R5 2.06361 0.00001 0.00001 -0.00001 0.00000 2.06361 R6 2.08789 -0.00002 0.00000 -0.00006 -0.00006 2.08782 R7 2.91399 0.00010 -0.00008 0.00047 0.00039 2.91438 R8 3.64087 -0.00004 0.00004 -0.00031 -0.00027 3.64060 R9 2.07021 0.00005 0.00002 -0.00004 -0.00002 2.07019 R10 2.07110 0.00000 -0.00001 -0.00001 -0.00001 2.07109 R11 2.07074 -0.00002 0.00000 -0.00004 -0.00004 2.07070 R12 3.57570 0.00003 -0.00001 0.00019 0.00018 3.57588 R13 3.58442 -0.00001 -0.00001 -0.00004 -0.00005 3.58438 R14 3.58239 -0.00001 0.00000 -0.00005 -0.00005 3.58234 R15 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R16 2.07202 -0.00001 0.00000 -0.00004 -0.00004 2.07198 R17 2.07104 0.00001 0.00000 0.00004 0.00004 2.07107 R18 2.07203 0.00000 0.00000 -0.00002 -0.00002 2.07201 R19 2.07236 0.00000 0.00000 0.00002 0.00002 2.07238 R20 2.07114 0.00000 0.00000 -0.00002 -0.00002 2.07111 R21 2.66196 0.00000 0.00000 0.00003 0.00003 2.66200 R22 2.65814 -0.00001 0.00000 -0.00006 -0.00006 2.65808 R23 2.63629 -0.00001 0.00000 -0.00004 -0.00004 2.63625 R24 2.05781 0.00001 0.00000 0.00003 0.00003 2.05784 R25 2.63916 0.00000 0.00000 0.00003 0.00003 2.63919 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63634 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63982 0.00000 0.00000 0.00001 0.00001 2.63983 R30 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R31 2.05533 -0.00001 0.00000 -0.00002 -0.00002 2.05531 R32 2.07628 -0.00001 0.00000 0.00005 0.00005 2.07633 R33 2.07762 -0.00001 0.00000 -0.00011 -0.00011 2.07751 R34 2.05745 0.00013 0.00000 0.00007 0.00007 2.05751 A1 2.30876 -0.00055 0.00008 -0.00138 -0.00130 2.30746 A2 2.00644 0.00028 -0.00005 0.00070 0.00066 2.00710 A3 1.96793 0.00027 -0.00004 0.00066 0.00063 1.96856 A4 2.33809 -0.00061 0.00016 -0.00133 -0.00118 2.33691 A5 1.98362 0.00037 -0.00004 0.00027 0.00022 1.98384 A6 1.95758 0.00035 -0.00020 0.00112 0.00091 1.95849 A7 1.85125 0.00005 -0.00016 0.00058 0.00040 1.85165 A8 2.05159 0.00004 -0.00013 -0.00029 -0.00042 2.05117 A9 1.92736 -0.00024 0.00030 -0.00072 -0.00042 1.92694 A10 1.85042 0.00090 -0.00097 -0.00028 -0.00125 1.84917 A11 1.84110 -0.00099 0.00102 0.00061 0.00163 1.84273 A12 1.92695 0.00016 0.00003 0.00025 0.00029 1.92724 A13 1.95386 -0.00001 -0.00008 0.00003 -0.00005 1.95381 A14 1.92721 0.00004 -0.00008 -0.00007 -0.00015 1.92706 A15 1.95133 0.00003 0.00010 0.00038 0.00048 1.95181 A16 1.86720 0.00001 0.00010 0.00014 0.00024 1.86744 A17 1.88269 -0.00004 0.00002 -0.00043 -0.00041 1.88228 A18 1.87778 -0.00003 -0.00005 -0.00007 -0.00012 1.87767 A19 1.91748 0.00000 -0.00003 -0.00041 -0.00044 1.91705 A20 1.92859 -0.00002 0.00000 -0.00038 -0.00038 1.92821 A21 1.89098 0.00001 0.00001 0.00029 0.00030 1.89128 A22 1.90822 0.00002 -0.00004 0.00067 0.00063 1.90885 A23 1.92713 -0.00002 0.00004 -0.00025 -0.00022 1.92691 A24 1.89130 0.00001 0.00002 0.00008 0.00010 1.89140 A25 1.94790 -0.00001 0.00001 -0.00004 -0.00003 1.94787 A26 1.91768 0.00004 -0.00007 0.00051 0.00043 1.91811 A27 1.96083 0.00000 0.00004 -0.00021 -0.00016 1.96067 A28 1.87948 -0.00002 0.00001 -0.00009 -0.00008 1.87940 A29 1.88133 0.00000 0.00000 -0.00009 -0.00009 1.88124 A30 1.87323 -0.00002 0.00001 -0.00009 -0.00008 1.87315 A31 1.92297 0.00000 0.00000 0.00027 0.00027 1.92324 A32 1.95477 0.00000 0.00002 -0.00051 -0.00048 1.95429 A33 1.95314 0.00000 -0.00005 0.00023 0.00018 1.95332 A34 1.87389 0.00000 0.00000 -0.00002 -0.00003 1.87387 A35 1.87689 0.00001 0.00001 0.00015 0.00016 1.87705 A36 1.87858 -0.00001 0.00002 -0.00011 -0.00009 1.87849 A37 2.10077 -0.00003 0.00000 -0.00020 -0.00019 2.10058 A38 2.13601 0.00002 0.00000 0.00014 0.00014 2.13615 A39 2.04640 0.00001 0.00000 0.00005 0.00005 2.04645 A40 2.12250 0.00000 0.00000 -0.00003 -0.00003 2.12246 A41 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A42 2.06915 0.00000 0.00000 0.00003 0.00003 2.06918 A43 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09362 A44 2.09402 0.00000 0.00000 0.00004 0.00004 2.09406 A45 2.09554 0.00000 0.00000 -0.00003 -0.00003 2.09551 A46 2.08779 0.00000 0.00000 0.00002 0.00002 2.08781 A47 2.09737 0.00000 0.00000 -0.00003 -0.00003 2.09734 A48 2.09802 0.00000 0.00000 0.00001 0.00001 2.09804 A49 2.09501 0.00000 0.00000 -0.00001 -0.00001 2.09500 A50 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12104 0.00000 0.00000 -0.00002 -0.00002 2.12102 A53 2.09092 0.00000 0.00000 -0.00001 -0.00001 2.09091 A54 2.07122 0.00000 0.00000 0.00003 0.00003 2.07125 A55 1.92433 -0.00002 -0.00004 -0.00021 -0.00025 1.92408 A56 1.92297 0.00003 0.00003 0.00035 0.00038 1.92335 A57 1.99374 -0.00013 0.00003 -0.00076 -0.00073 1.99301 A58 1.85264 0.00004 -0.00001 0.00047 0.00046 1.85309 A59 1.88273 0.00005 -0.00001 -0.00003 -0.00004 1.88268 A60 1.88145 0.00004 0.00000 0.00028 0.00028 1.88173 D1 0.07408 -0.00069 0.00099 0.00138 0.00237 0.07645 D2 3.11108 0.00073 -0.00051 0.00223 0.00172 3.11280 D3 -3.07960 -0.00070 0.00084 -0.00025 0.00059 -3.07901 D4 -0.04260 0.00072 -0.00066 0.00060 -0.00006 -0.04266 D5 2.19965 -0.00005 0.00003 -0.00592 -0.00589 2.19377 D6 -2.04433 0.00001 0.00001 -0.00526 -0.00525 -2.04958 D7 0.07632 -0.00001 0.00006 -0.00518 -0.00512 0.07120 D8 -0.93006 -0.00004 0.00018 -0.00432 -0.00414 -0.93420 D9 1.10914 0.00002 0.00016 -0.00366 -0.00351 1.10564 D10 -3.05340 0.00000 0.00020 -0.00358 -0.00337 -3.05677 D11 1.83260 0.00271 0.00000 0.00000 0.00000 1.83260 D12 -0.23225 0.00149 0.00146 0.00010 0.00156 -0.23069 D13 -2.46410 0.00145 0.00124 0.00068 0.00192 -2.46218 D14 -1.20555 0.00130 0.00148 -0.00081 0.00067 -1.20488 D15 3.01279 0.00009 0.00294 -0.00071 0.00223 3.01502 D16 0.78094 0.00005 0.00272 -0.00013 0.00259 0.78353 D17 1.12354 0.00026 -0.00203 -0.00248 -0.00451 1.11903 D18 -3.08128 0.00029 -0.00202 -0.00232 -0.00434 -3.08561 D19 -0.99122 0.00030 -0.00207 -0.00221 -0.00427 -0.99550 D20 -0.94175 -0.00051 -0.00099 -0.00284 -0.00383 -0.94558 D21 1.13662 -0.00047 -0.00098 -0.00268 -0.00366 1.13296 D22 -3.05651 -0.00046 -0.00102 -0.00257 -0.00360 -3.06011 D23 -2.92760 0.00010 -0.00169 -0.00352 -0.00521 -2.93281 D24 -0.84923 0.00013 -0.00167 -0.00337 -0.00504 -0.85427 D25 1.24083 0.00014 -0.00172 -0.00326 -0.00498 1.23585 D26 1.22290 0.00020 -0.00015 -0.00370 -0.00385 1.21905 D27 -0.88410 0.00019 -0.00009 -0.00402 -0.00411 -0.88821 D28 -2.95365 0.00018 -0.00012 -0.00407 -0.00419 -2.95785 D29 -3.06736 -0.00038 0.00032 -0.00303 -0.00271 -3.07007 D30 1.10883 -0.00040 0.00039 -0.00336 -0.00297 1.10586 D31 -0.96072 -0.00040 0.00035 -0.00341 -0.00305 -0.96378 D32 -1.07559 0.00021 -0.00025 -0.00291 -0.00316 -1.07875 D33 3.10060 0.00020 -0.00019 -0.00324 -0.00342 3.09718 D34 1.03105 0.00019 -0.00022 -0.00329 -0.00351 1.02754 D35 -3.09841 0.00000 0.00037 0.00049 0.00086 -3.09755 D36 -1.01480 0.00000 0.00034 0.00069 0.00103 -1.01377 D37 1.06928 0.00001 0.00033 0.00079 0.00111 1.07039 D38 -0.97915 -0.00001 0.00032 0.00019 0.00051 -0.97864 D39 1.10446 -0.00001 0.00029 0.00039 0.00068 1.10514 D40 -3.09466 -0.00001 0.00028 0.00049 0.00077 -3.09389 D41 1.10011 0.00000 0.00035 0.00055 0.00090 1.10101 D42 -3.09947 0.00000 0.00032 0.00074 0.00107 -3.09840 D43 -1.01540 0.00001 0.00031 0.00084 0.00116 -1.01424 D44 -3.04296 0.00000 -0.00003 -0.00427 -0.00429 -3.04725 D45 -0.95841 0.00000 -0.00002 -0.00444 -0.00446 -0.96287 D46 1.15297 -0.00001 -0.00002 -0.00478 -0.00480 1.14818 D47 1.12771 0.00000 0.00003 -0.00395 -0.00392 1.12379 D48 -3.07093 0.00000 0.00004 -0.00413 -0.00409 -3.07502 D49 -0.95954 -0.00001 0.00005 -0.00447 -0.00442 -0.96397 D50 -0.97360 0.00000 -0.00001 -0.00409 -0.00409 -0.97769 D51 1.11094 0.00000 0.00000 -0.00426 -0.00426 1.10668 D52 -3.06086 -0.00001 0.00001 -0.00460 -0.00459 -3.06545 D53 1.14324 0.00000 -0.00015 -0.00199 -0.00214 1.14110 D54 -1.99647 0.00000 -0.00014 -0.00199 -0.00213 -1.99861 D55 -3.03931 -0.00001 -0.00016 -0.00246 -0.00262 -3.04193 D56 0.10417 -0.00001 -0.00015 -0.00246 -0.00261 0.10155 D57 -0.94981 0.00001 -0.00016 -0.00175 -0.00191 -0.95172 D58 2.19367 0.00001 -0.00016 -0.00175 -0.00191 2.19176 D59 -3.13911 0.00000 0.00000 0.00004 0.00004 -3.13906 D60 0.00505 0.00000 0.00000 -0.00003 -0.00004 0.00501 D61 0.00069 0.00000 -0.00001 0.00005 0.00004 0.00073 D62 -3.13833 0.00000 -0.00001 -0.00003 -0.00004 -3.13838 D63 3.14019 0.00000 0.00000 0.00003 0.00003 3.14022 D64 -0.00388 0.00000 0.00000 -0.00004 -0.00004 -0.00391 D65 0.00043 0.00000 0.00001 0.00003 0.00003 0.00046 D66 3.13955 0.00000 0.00001 -0.00004 -0.00003 3.13952 D67 -0.00086 0.00000 0.00000 -0.00015 -0.00014 -0.00100 D68 -3.14125 0.00000 0.00000 0.00003 0.00003 -3.14122 D69 3.13820 0.00000 0.00001 -0.00007 -0.00006 3.13814 D70 -0.00219 0.00000 0.00000 0.00010 0.00011 -0.00208 D71 -0.00011 0.00000 0.00000 0.00017 0.00017 0.00006 D72 -3.14078 0.00000 0.00000 0.00012 0.00011 -3.14066 D73 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D74 -0.00039 0.00000 0.00000 -0.00006 -0.00006 -0.00045 D75 0.00121 0.00000 0.00000 -0.00010 -0.00010 0.00110 D76 -3.14010 0.00000 0.00000 -0.00011 -0.00011 -3.14021 D77 -3.14131 0.00000 0.00000 -0.00005 -0.00004 -3.14135 D78 0.00057 0.00000 0.00000 -0.00006 -0.00005 0.00052 D79 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D80 -3.14053 0.00000 -0.00001 0.00007 0.00006 -3.14047 D81 3.13993 0.00000 0.00000 0.00001 0.00001 3.13993 D82 0.00078 0.00000 -0.00001 0.00008 0.00007 0.00085 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.028747 0.001800 NO RMS Displacement 0.005205 0.001200 NO Predicted change in Energy=-2.439660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095882 0.090659 -0.169214 2 6 0 0.712160 0.890407 0.716263 3 6 0 1.682380 0.646827 1.854151 4 1 0 2.671427 0.977545 1.489378 5 6 0 1.871122 -0.807703 2.330769 6 1 0 2.308170 -1.440679 1.550743 7 1 0 2.550369 -0.843259 3.190141 8 1 0 0.922775 -1.261659 2.639422 9 14 0 1.270496 1.794819 3.345443 10 6 0 -0.354374 1.248579 4.146768 11 1 0 -0.639664 1.910571 4.972744 12 1 0 -1.162462 1.272972 3.406097 13 1 0 -0.302303 0.226686 4.539402 14 6 0 1.115083 3.596426 2.772910 15 1 0 0.976306 4.257421 3.636653 16 1 0 2.011720 3.936752 2.241048 17 1 0 0.258131 3.740987 2.105138 18 6 0 2.692721 1.685323 4.594015 19 6 0 3.976005 2.156696 4.254408 20 6 0 5.041902 2.086288 5.151653 21 6 0 4.849056 1.539170 6.422073 22 6 0 3.587866 1.065799 6.784834 23 6 0 2.526538 1.139012 5.879486 24 1 0 1.552498 0.764414 6.185819 25 1 0 3.429225 0.639606 7.772476 26 1 0 5.677010 1.483386 7.124294 27 1 0 6.021538 2.458482 4.861851 28 1 0 4.151114 2.590613 3.271104 29 6 0 0.063498 -1.405715 -0.328831 30 1 0 -0.975111 -1.763846 -0.345527 31 1 0 0.502421 -1.694040 -1.294662 32 1 0 0.591826 -1.949319 0.452722 33 1 0 -0.509990 0.608840 -0.915391 34 1 0 0.549253 1.954585 0.533281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342932 0.000000 3 C 2.630647 1.515072 0.000000 4 H 3.189189 2.108086 1.104829 0.000000 5 C 3.195066 2.614077 1.542222 2.129680 0.000000 6 H 3.193347 2.945770 2.200307 2.446125 1.095495 7 H 4.264033 3.536195 2.181429 2.494509 1.095975 8 H 3.225051 2.893836 2.199085 3.065032 1.095767 9 Si 4.078810 2.835892 1.926522 2.464857 2.857173 10 C 4.491237 3.610283 3.125150 4.036167 3.532559 11 H 5.503894 4.581026 4.088345 4.895682 4.546767 12 H 3.970408 3.300874 3.300564 4.296486 3.832515 13 H 4.727380 4.010742 3.365421 4.325448 3.266772 14 C 4.688846 3.422672 3.141031 3.305782 4.490372 15 H 5.711539 4.464889 4.088061 4.271043 5.306742 16 H 4.926685 3.646100 3.328928 3.123640 4.747386 17 H 4.303940 3.203268 3.415451 3.720184 4.831484 18 C 5.654633 4.426225 3.099374 3.184364 3.465903 19 C 6.236369 4.977413 3.647143 3.276844 4.113220 20 C 7.533743 6.312644 4.922596 4.501191 5.136771 21 C 8.254448 7.077504 5.629390 5.421159 5.578053 22 C 7.842426 6.717738 5.302646 5.374896 5.127954 23 C 6.602568 5.478379 4.142242 4.395464 4.100324 24 H 6.554550 5.535168 4.335211 4.832596 4.175462 25 H 8.630351 7.565414 6.170745 6.337648 5.842479 26 H 9.288915 8.127989 6.665681 6.406378 6.535422 27 H 8.125984 6.916231 5.581814 4.978955 5.856646 28 H 5.876263 4.609155 3.446840 2.822411 4.198946 29 C 1.505211 2.604834 3.405748 3.973299 3.270871 30 H 2.148790 3.319539 4.208585 4.917249 4.022165 31 H 2.148734 3.281338 4.097192 4.426380 3.975260 32 H 2.189583 2.854466 3.145359 3.737102 2.543019 33 H 1.091958 2.057967 3.532462 4.005031 4.267768 34 H 2.042857 1.092015 2.176902 2.524351 3.550850 6 7 8 9 10 6 H 0.000000 7 H 1.761589 0.000000 8 H 1.771042 1.768450 0.000000 9 Si 3.842676 2.936265 3.156174 0.000000 10 C 4.589182 3.705193 3.194448 1.892274 0.000000 11 H 5.624117 4.575759 4.236585 2.512015 1.096295 12 H 4.780327 4.279041 3.370513 2.489033 1.096446 13 H 4.304272 3.332121 2.706642 2.521562 1.095965 14 C 5.318795 4.684542 4.863723 1.896770 3.091792 15 H 6.212345 5.356677 5.608707 2.497151 3.329273 16 H 5.429656 4.903002 5.326161 2.521305 4.056654 17 H 5.599971 5.238979 5.074809 2.520082 3.279560 18 C 4.379643 2.895662 3.954472 1.895691 3.110556 19 C 4.799227 3.487812 4.859583 2.876969 4.425883 20 C 5.734051 4.317118 5.872586 4.191760 5.552597 21 C 6.250237 4.626588 6.129338 4.726215 5.686575 22 C 5.942707 4.200324 5.450158 4.210830 4.747005 23 C 5.043858 3.341040 4.339735 2.903291 3.363625 24 H 5.188199 3.543226 4.132609 3.034633 2.833427 25 H 6.655397 4.895822 6.020411 5.058977 5.275626 26 H 7.138887 5.537754 7.088872 5.813267 6.730407 27 H 6.321076 5.073966 6.691490 5.031138 6.528971 28 H 4.754723 3.789514 5.065688 2.989444 4.781972 29 C 2.927896 4.345578 3.093483 5.020015 5.220237 30 H 3.805287 5.077148 3.572685 5.597330 5.444330 31 H 3.379534 5.003137 3.980033 5.855993 6.245179 32 H 2.100048 3.542982 2.316044 4.779853 4.976727 33 H 4.269001 5.322573 4.264772 4.767744 5.104795 34 H 3.956872 4.346412 3.862586 2.907571 3.791077 11 12 13 14 15 11 H 0.000000 12 H 1.770377 0.000000 13 H 1.771176 1.766060 0.000000 14 C 3.280323 3.314601 4.060127 0.000000 15 H 3.147096 3.678916 4.323960 1.096460 0.000000 16 H 4.312472 4.304474 4.939810 1.096657 1.767094 17 H 3.518470 3.130763 4.311617 1.095986 1.768621 18 C 3.361392 4.055073 3.331782 3.075334 3.237022 19 C 4.677711 5.282466 4.702136 3.528815 3.713874 20 C 5.687097 6.496351 5.691529 4.833098 4.851609 21 C 5.688984 6.730923 5.639465 5.611706 5.490505 22 C 4.676464 5.833044 4.569409 5.349230 5.188231 23 C 3.382650 4.443458 3.260446 4.204985 4.142221 24 H 2.755140 3.918736 2.537741 4.456408 4.362494 25 H 5.099971 6.367889 4.954551 6.252495 6.017511 26 H 6.686705 7.787659 6.634240 6.649109 6.477309 27 H 6.684618 7.425262 6.713856 5.452696 5.494694 28 H 5.129288 5.476175 5.199005 3.236872 3.604342 29 C 6.292765 4.756893 5.147644 5.978967 6.973478 30 H 6.472857 4.830326 5.317652 6.544164 7.478065 31 H 7.319697 5.802769 6.194600 6.701458 7.743535 32 H 6.070084 4.709895 4.715444 6.034266 6.986334 33 H 6.031704 4.420639 5.472106 5.016981 6.020160 34 H 4.596117 3.412863 4.445198 2.834033 3.887974 16 17 18 19 20 16 H 0.000000 17 H 1.769709 0.000000 18 C 3.327033 4.043203 0.000000 19 C 3.328759 4.577328 1.408667 0.000000 20 C 4.591061 5.907939 2.447526 1.395042 0.000000 21 C 5.592839 6.675367 2.830713 2.417091 1.396602 22 C 5.601125 6.335876 2.446382 2.782762 2.413068 23 C 4.618508 5.114846 1.406594 2.403645 2.784623 24 H 5.082897 5.214148 2.163798 3.397379 3.872053 25 H 6.593724 7.196744 3.426161 3.870056 3.400343 26 H 6.580232 7.723532 3.917789 3.403382 2.158278 27 H 5.013236 6.516222 3.427906 2.155057 1.087291 28 H 2.729490 4.223524 2.167154 1.088960 2.141101 29 C 6.240336 5.696545 6.379792 7.000326 8.186226 30 H 6.936018 6.150596 7.053285 7.813040 9.013710 31 H 6.817994 6.415437 7.134005 7.595139 8.743726 32 H 6.313481 5.934763 5.897007 6.539483 7.626877 33 H 5.234226 4.418591 6.462950 7.017609 8.355560 34 H 2.997376 2.397231 4.599621 5.062634 6.444424 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418391 1.396937 0.000000 24 H 3.394607 2.142983 1.087621 0.000000 25 H 2.156090 1.087311 2.155844 2.460724 0.000000 26 H 1.087075 2.157344 3.404939 4.290601 2.486894 27 H 2.157347 3.400028 3.871900 4.959343 4.301179 28 H 3.394299 3.871512 3.398536 4.310844 4.958821 29 C 8.783429 8.314673 7.147405 7.026183 9.007921 30 H 9.520044 8.925789 7.709664 7.445763 9.543413 31 H 9.428409 9.078268 7.974436 7.943819 9.809439 32 H 8.119527 7.626456 6.536870 6.415266 8.266327 33 H 9.133634 8.734684 7.461363 7.396300 9.539256 34 H 7.303338 7.007498 5.758187 5.862951 7.901225 26 27 28 29 30 26 H 0.000000 27 H 2.487601 0.000000 28 H 4.289683 2.458948 0.000000 29 C 9.767676 8.796217 6.755647 0.000000 30 H 10.516342 9.690095 7.636721 1.098747 0.000000 31 H 10.380329 9.252392 7.246891 1.099370 1.757506 32 H 9.063797 8.267461 6.420497 1.088789 1.768302 33 H 10.182354 8.913953 6.571153 2.175172 2.484094 34 H 8.364052 6.995451 4.568764 3.502971 4.113723 31 32 33 34 31 H 0.000000 32 H 1.768195 0.000000 33 H 2.544029 3.103210 0.000000 34 H 4.081181 3.904967 2.243140 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1208235 0.3123534 0.2979141 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9563331591 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000092 0.001108 -0.000826 Rot= 1.000000 -0.000009 0.000068 0.000119 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) = -796.933183473 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 -0.002988506 -0.000398895 0.002451065 2 6 0.004707344 0.001344585 -0.003750594 3 6 -0.001063181 -0.004188972 0.000012765 4 1 -0.000648958 0.003284991 0.001250788 5 6 -0.000001750 -0.000001957 0.000027738 6 1 0.000009332 -0.000002163 -0.000021064 7 1 0.000000298 0.000001994 -0.000004405 8 1 0.000004460 -0.000009671 0.000017337 9 14 0.000014346 0.000007410 -0.000010574 10 6 0.000002413 -0.000007954 -0.000008374 11 1 0.000001570 -0.000000053 0.000003194 12 1 -0.000003325 -0.000003732 0.000006257 13 1 0.000002692 -0.000001334 0.000000729 14 6 0.000004760 -0.000013305 -0.000006431 15 1 -0.000009014 -0.000000056 0.000005081 16 1 -0.000009654 0.000001711 0.000001869 17 1 -0.000010470 -0.000000124 0.000001823 18 6 -0.000002212 -0.000001055 0.000000940 19 6 -0.000011937 -0.000000974 -0.000004343 20 6 0.000003113 0.000010090 0.000013729 21 6 0.000007287 -0.000003330 -0.000009830 22 6 -0.000001790 0.000009986 0.000000039 23 6 0.000001691 -0.000001906 0.000002924 24 1 0.000003975 0.000000015 -0.000001103 25 1 0.000005648 0.000001168 -0.000000701 26 1 0.000001100 0.000004286 -0.000000795 27 1 -0.000001756 0.000006190 -0.000002653 28 1 -0.000001131 0.000001687 -0.000000719 29 6 -0.000007149 -0.000037381 0.000019846 30 1 0.000007590 0.000005020 -0.000003173 31 1 0.000001574 -0.000002676 -0.000005395 32 1 -0.000010537 -0.000001340 -0.000008737 33 1 0.000000580 -0.000003984 -0.000001118 34 1 -0.000008402 0.000001730 0.000023886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707344 RMS 0.000910685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791566 RMS 0.000337200 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= -2.41D-06 DEPred=-2.44D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.2495D+00 7.7125D-02 Trust test= 9.86D-01 RLast= 2.57D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00096 0.00103 0.00133 0.00161 Eigenvalues --- 0.00298 0.01063 0.01365 0.01914 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02209 0.02235 Eigenvalues --- 0.02314 0.02456 0.02528 0.02887 0.03130 Eigenvalues --- 0.03163 0.03605 0.04210 0.04626 0.05014 Eigenvalues --- 0.05257 0.05319 0.05480 0.05591 0.05641 Eigenvalues --- 0.06947 0.07044 0.08614 0.09635 0.11931 Eigenvalues --- 0.12988 0.13012 0.13796 0.13910 0.14775 Eigenvalues --- 0.15122 0.15700 0.15836 0.15935 0.15977 Eigenvalues --- 0.16004 0.16014 0.16038 0.16092 0.16156 Eigenvalues --- 0.16418 0.16642 0.16711 0.16998 0.17345 Eigenvalues --- 0.18452 0.18785 0.19802 0.20074 0.20136 Eigenvalues --- 0.20298 0.21982 0.22015 0.23329 0.28320 Eigenvalues --- 0.30587 0.33347 0.33807 0.33820 0.33921 Eigenvalues --- 0.33994 0.34042 0.34085 0.34101 0.34126 Eigenvalues --- 0.34196 0.34279 0.34533 0.34649 0.34698 Eigenvalues --- 0.34747 0.35028 0.35088 0.35124 0.35129 Eigenvalues --- 0.35148 0.35155 0.41337 0.41407 0.44025 Eigenvalues --- 0.45580 0.46048 0.46402 0.47763 0.63212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.60978118D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98541 0.01459 Iteration 1 RMS(Cart)= 0.00155299 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53777 0.00002 0.00000 0.00001 0.00001 2.53779 R2 2.84444 0.00003 0.00000 0.00010 0.00011 2.84454 R3 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R4 2.86307 0.00002 -0.00001 0.00004 0.00003 2.86311 R5 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R6 2.08782 -0.00001 0.00000 -0.00001 -0.00001 2.08781 R7 2.91438 0.00002 -0.00001 0.00002 0.00001 2.91439 R8 3.64060 -0.00001 0.00000 -0.00008 -0.00007 3.64053 R9 2.07019 0.00002 0.00000 0.00007 0.00007 2.07026 R10 2.07109 0.00000 0.00000 -0.00002 -0.00002 2.07107 R11 2.07070 0.00001 0.00000 0.00003 0.00003 2.07073 R12 3.57588 0.00000 0.00000 0.00000 0.00000 3.57588 R13 3.58438 -0.00001 0.00000 -0.00003 -0.00002 3.58435 R14 3.58234 0.00000 0.00000 0.00000 0.00000 3.58234 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07170 R16 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R19 2.07238 0.00000 0.00000 -0.00001 -0.00001 2.07237 R20 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66199 R22 2.65808 0.00000 0.00000 0.00000 0.00000 2.65807 R23 2.63625 0.00001 0.00000 0.00001 0.00001 2.63626 R24 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R25 2.63919 -0.00001 0.00000 -0.00001 -0.00001 2.63919 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 0.00000 0.00000 0.00001 0.00001 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05531 0.00000 0.00000 -0.00001 -0.00001 2.05529 R32 2.07633 -0.00001 0.00000 -0.00007 -0.00007 2.07626 R33 2.07751 0.00001 0.00000 0.00004 0.00004 2.07754 R34 2.05751 -0.00001 0.00000 0.00000 0.00000 2.05751 A1 2.30746 0.00003 0.00002 -0.00001 0.00001 2.30747 A2 2.00710 -0.00001 -0.00001 -0.00003 -0.00003 2.00706 A3 1.96856 -0.00002 -0.00001 0.00003 0.00002 1.96858 A4 2.33691 0.00008 0.00002 0.00013 0.00015 2.33706 A5 1.98384 0.00010 0.00000 0.00001 0.00001 1.98385 A6 1.95849 -0.00006 -0.00001 -0.00019 -0.00021 1.95828 A7 1.85165 -0.00002 -0.00001 -0.00025 -0.00025 1.85140 A8 2.05117 0.00031 0.00001 0.00022 0.00023 2.05140 A9 1.92694 -0.00034 0.00001 0.00001 0.00002 1.92696 A10 1.84917 0.00091 0.00002 -0.00032 -0.00030 1.84888 A11 1.84273 -0.00099 -0.00002 0.00019 0.00017 1.84290 A12 1.92724 0.00003 0.00000 0.00010 0.00010 1.92734 A13 1.95381 -0.00002 0.00000 -0.00018 -0.00018 1.95363 A14 1.92706 0.00000 0.00000 -0.00019 -0.00018 1.92688 A15 1.95181 0.00002 -0.00001 0.00029 0.00028 1.95209 A16 1.86744 0.00001 0.00000 0.00012 0.00012 1.86756 A17 1.88228 0.00000 0.00001 0.00006 0.00007 1.88234 A18 1.87767 -0.00001 0.00000 -0.00011 -0.00011 1.87756 A19 1.91705 0.00000 0.00001 -0.00008 -0.00007 1.91698 A20 1.92821 0.00000 0.00001 -0.00001 0.00000 1.92821 A21 1.89128 0.00001 0.00000 0.00014 0.00014 1.89141 A22 1.90885 0.00000 -0.00001 -0.00012 -0.00013 1.90872 A23 1.92691 -0.00001 0.00000 -0.00004 -0.00004 1.92687 A24 1.89140 0.00001 0.00000 0.00011 0.00011 1.89151 A25 1.94787 -0.00001 0.00000 -0.00005 -0.00005 1.94782 A26 1.91811 0.00001 -0.00001 0.00002 0.00001 1.91812 A27 1.96067 0.00000 0.00000 0.00005 0.00005 1.96072 A28 1.87940 0.00000 0.00000 -0.00002 -0.00002 1.87938 A29 1.88124 0.00000 0.00000 0.00000 0.00000 1.88124 A30 1.87315 0.00000 0.00000 0.00000 0.00000 1.87315 A31 1.92324 0.00000 0.00000 -0.00005 -0.00006 1.92318 A32 1.95429 0.00001 0.00001 0.00010 0.00011 1.95439 A33 1.95332 0.00000 0.00000 -0.00005 -0.00005 1.95327 A34 1.87387 0.00000 0.00000 0.00001 0.00001 1.87387 A35 1.87705 0.00000 0.00000 -0.00002 -0.00003 1.87703 A36 1.87849 0.00000 0.00000 0.00002 0.00002 1.87851 A37 2.10058 0.00000 0.00000 -0.00001 -0.00001 2.10057 A38 2.13615 0.00000 0.00000 0.00002 0.00001 2.13617 A39 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A40 2.12246 0.00000 0.00000 0.00000 0.00000 2.12247 A41 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A42 2.06918 0.00000 0.00000 0.00000 0.00000 2.06918 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09406 0.00000 0.00000 0.00001 0.00001 2.09406 A45 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A47 2.09734 0.00000 0.00000 0.00001 0.00001 2.09734 A48 2.09804 0.00000 0.00000 0.00000 0.00000 2.09803 A49 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A50 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09564 A51 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254 A52 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A53 2.09091 0.00000 0.00000 -0.00001 -0.00001 2.09090 A54 2.07125 0.00000 0.00000 0.00002 0.00002 2.07126 A55 1.92408 -0.00001 0.00000 -0.00028 -0.00028 1.92380 A56 1.92335 0.00000 -0.00001 0.00023 0.00022 1.92357 A57 1.99301 0.00001 0.00001 0.00001 0.00002 1.99303 A58 1.85309 0.00000 -0.00001 0.00004 0.00003 1.85313 A59 1.88268 0.00000 0.00000 -0.00005 -0.00005 1.88264 A60 1.88173 0.00000 0.00000 0.00005 0.00005 1.88178 D1 0.07645 -0.00070 -0.00003 0.00157 0.00154 0.07799 D2 3.11280 0.00073 -0.00003 0.00090 0.00087 3.11367 D3 -3.07901 -0.00070 -0.00001 0.00108 0.00107 -3.07794 D4 -0.04266 0.00073 0.00000 0.00040 0.00040 -0.04225 D5 2.19377 0.00000 0.00009 0.00327 0.00336 2.19712 D6 -2.04958 -0.00001 0.00008 0.00329 0.00336 -2.04622 D7 0.07120 0.00000 0.00007 0.00353 0.00361 0.07481 D8 -0.93420 0.00001 0.00006 0.00376 0.00382 -0.93038 D9 1.10564 0.00000 0.00005 0.00378 0.00383 1.10947 D10 -3.05677 0.00001 0.00005 0.00402 0.00407 -3.05269 D11 1.83260 0.00279 0.00000 0.00000 0.00000 1.83260 D12 -0.23069 0.00145 -0.00002 0.00046 0.00043 -0.23026 D13 -2.46218 0.00146 -0.00003 0.00010 0.00007 -2.46210 D14 -1.20488 0.00137 -0.00001 0.00066 0.00065 -1.20423 D15 3.01502 0.00003 -0.00003 0.00112 0.00108 3.01610 D16 0.78353 0.00004 -0.00004 0.00076 0.00072 0.78425 D17 1.11903 0.00034 0.00007 -0.00291 -0.00284 1.11619 D18 -3.08561 0.00034 0.00006 -0.00300 -0.00293 -3.08855 D19 -0.99550 0.00034 0.00006 -0.00307 -0.00301 -0.99850 D20 -0.94558 -0.00050 0.00006 -0.00249 -0.00244 -0.94802 D21 1.13296 -0.00050 0.00005 -0.00258 -0.00252 1.13043 D22 -3.06011 -0.00050 0.00005 -0.00265 -0.00260 -3.06271 D23 -2.93281 0.00016 0.00008 -0.00260 -0.00252 -2.93533 D24 -0.85427 0.00015 0.00007 -0.00268 -0.00261 -0.85688 D25 1.23585 0.00015 0.00007 -0.00276 -0.00268 1.23316 D26 1.21905 0.00029 0.00006 -0.00007 -0.00002 1.21903 D27 -0.88821 0.00030 0.00006 0.00013 0.00019 -0.88802 D28 -2.95785 0.00029 0.00006 -0.00009 -0.00002 -2.95787 D29 -3.07007 -0.00042 0.00004 -0.00025 -0.00021 -3.07028 D30 1.10586 -0.00042 0.00004 -0.00005 -0.00001 1.10585 D31 -0.96378 -0.00043 0.00004 -0.00026 -0.00022 -0.96400 D32 -1.07875 0.00013 0.00005 -0.00047 -0.00042 -1.07917 D33 3.09718 0.00013 0.00005 -0.00027 -0.00022 3.09696 D34 1.02754 0.00013 0.00005 -0.00048 -0.00043 1.02711 D35 -3.09755 0.00000 -0.00001 0.00032 0.00030 -3.09724 D36 -1.01377 0.00000 -0.00001 0.00028 0.00026 -1.01351 D37 1.07039 0.00000 -0.00002 0.00032 0.00030 1.07070 D38 -0.97864 0.00000 -0.00001 0.00018 0.00017 -0.97847 D39 1.10514 0.00000 -0.00001 0.00014 0.00013 1.10527 D40 -3.09389 0.00000 -0.00001 0.00019 0.00017 -3.09371 D41 1.10101 0.00000 -0.00001 0.00022 0.00021 1.10121 D42 -3.09840 0.00000 -0.00002 0.00018 0.00016 -3.09824 D43 -1.01424 0.00000 -0.00002 0.00022 0.00021 -1.01403 D44 -3.04725 -0.00001 0.00006 -0.00031 -0.00025 -3.04750 D45 -0.96287 0.00000 0.00007 -0.00027 -0.00021 -0.96308 D46 1.14818 0.00000 0.00007 -0.00021 -0.00014 1.14803 D47 1.12379 0.00000 0.00006 -0.00013 -0.00007 1.12372 D48 -3.07502 0.00000 0.00006 -0.00009 -0.00003 -3.07505 D49 -0.96397 0.00000 0.00006 -0.00003 0.00003 -0.96394 D50 -0.97769 0.00000 0.00006 -0.00008 -0.00002 -0.97771 D51 1.10668 0.00001 0.00006 -0.00004 0.00002 1.10671 D52 -3.06545 0.00001 0.00007 0.00002 0.00009 -3.06536 D53 1.14110 0.00000 0.00003 -0.00050 -0.00047 1.14063 D54 -1.99861 0.00000 0.00003 -0.00060 -0.00057 -1.99917 D55 -3.04193 0.00000 0.00004 -0.00054 -0.00050 -3.04243 D56 0.10155 0.00000 0.00004 -0.00063 -0.00060 0.10096 D57 -0.95172 0.00000 0.00003 -0.00064 -0.00061 -0.95233 D58 2.19176 0.00000 0.00003 -0.00073 -0.00071 2.19105 D59 -3.13906 0.00000 0.00000 -0.00009 -0.00009 -3.13916 D60 0.00501 0.00000 0.00000 -0.00012 -0.00012 0.00490 D61 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D62 -3.13838 0.00000 0.00000 -0.00003 -0.00003 -3.13840 D63 3.14022 0.00000 0.00000 0.00008 0.00008 3.14029 D64 -0.00391 0.00000 0.00000 0.00010 0.00010 -0.00381 D65 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D66 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D67 -0.00100 0.00000 0.00000 0.00009 0.00009 -0.00091 D68 -3.14122 0.00000 0.00000 -0.00001 -0.00001 -3.14123 D69 3.13814 0.00000 0.00000 0.00011 0.00012 3.13825 D70 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D71 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D72 -3.14066 0.00000 0.00000 -0.00005 -0.00006 -3.14072 D73 3.14028 0.00000 0.00000 -0.00006 -0.00006 3.14022 D74 -0.00045 0.00000 0.00000 0.00005 0.00005 -0.00040 D75 0.00110 0.00000 0.00000 0.00014 0.00014 0.00125 D76 -3.14021 0.00000 0.00000 0.00004 0.00004 -3.14017 D77 -3.14135 0.00000 0.00000 0.00004 0.00004 -3.14132 D78 0.00052 0.00000 0.00000 -0.00007 -0.00007 0.00045 D79 -0.00138 0.00000 0.00000 -0.00005 -0.00005 -0.00143 D80 -3.14047 0.00000 0.00000 -0.00007 -0.00007 -3.14054 D81 3.13993 0.00000 0.00000 0.00005 0.00005 3.13998 D82 0.00085 0.00000 0.00000 0.00003 0.00003 0.00088 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010436 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-1.310107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096029 0.090939 -0.169518 2 6 0 0.712354 0.890506 0.716101 3 6 0 1.682635 0.646903 1.853955 4 1 0 2.671525 0.977806 1.488945 5 6 0 1.872184 -0.807621 2.330292 6 1 0 2.306970 -1.440723 1.549053 7 1 0 2.553792 -0.843072 3.187782 8 1 0 0.924679 -1.261446 2.641766 9 14 0 1.270648 1.794594 3.345401 10 6 0 -0.354154 1.247938 4.146576 11 1 0 -0.639690 1.909938 4.972467 12 1 0 -1.162181 1.272082 3.405830 13 1 0 -0.301887 0.226095 4.539306 14 6 0 1.114654 3.596207 2.773088 15 1 0 0.975564 4.256999 3.636943 16 1 0 2.011151 3.937008 2.241305 17 1 0 0.257635 3.740520 2.105336 18 6 0 2.692779 1.685232 4.594090 19 6 0 3.976141 2.156348 4.254427 20 6 0 5.041963 2.086140 5.151788 21 6 0 4.848980 1.539388 6.422341 22 6 0 3.587689 1.066358 6.785188 23 6 0 2.526433 1.139388 5.879736 24 1 0 1.552329 0.765004 6.186106 25 1 0 3.428948 0.640486 7.772952 26 1 0 5.676880 1.483710 7.124636 27 1 0 6.021667 2.458116 4.861938 28 1 0 4.151385 2.589883 3.270976 29 6 0 0.062244 -1.405534 -0.328428 30 1 0 -0.976844 -1.761942 -0.349263 31 1 0 0.504803 -1.695261 -1.292201 32 1 0 0.586303 -1.949450 0.455774 33 1 0 -0.509019 0.609371 -0.916187 34 1 0 0.549995 1.954738 0.532960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342939 0.000000 3 C 2.630752 1.515091 0.000000 4 H 3.189076 2.107903 1.104822 0.000000 5 C 3.195495 2.614279 1.542228 2.129451 0.000000 6 H 3.191823 2.944696 2.200214 2.446589 1.095532 7 H 4.264322 3.536297 2.181292 2.493092 1.095963 8 H 3.227836 2.895542 2.199304 3.065080 1.095783 9 Si 4.078826 2.835892 1.926483 2.464960 2.857239 10 C 4.491100 3.610174 3.125038 4.036174 3.532817 11 H 5.503639 4.580820 4.088223 4.895706 4.547057 12 H 3.970051 3.300625 3.300325 4.296318 3.832665 13 H 4.727539 4.010864 3.365490 4.325616 3.267246 14 C 4.688648 3.422551 3.140987 3.305888 4.490392 15 H 5.711285 4.464736 4.088005 4.271216 5.306754 16 H 4.926662 3.646134 3.329077 3.123942 4.747498 17 H 4.303547 3.203018 3.415302 3.720133 4.831456 18 C 5.654807 4.426339 3.099493 3.184782 3.465902 19 C 6.236382 4.977390 3.647034 3.277022 4.112669 20 C 7.533882 6.312715 4.922620 4.501534 5.136360 21 C 8.254765 7.077704 5.629602 5.421723 5.578049 22 C 7.842899 6.718057 5.303040 5.375630 5.128436 23 C 6.602998 5.478682 4.142638 4.396159 4.100907 24 H 6.555084 5.535545 4.335719 4.833343 4.176453 25 H 8.630944 7.565814 6.171238 6.338472 5.843208 26 H 9.289261 8.128205 6.665906 6.406958 6.535414 27 H 8.126024 6.916225 5.581725 4.979142 5.855978 28 H 5.876021 4.608926 3.446424 2.822129 4.197937 29 C 1.505267 2.604896 3.406019 3.973852 3.271418 30 H 2.148612 3.320222 4.210646 4.918925 4.025879 31 H 2.148959 3.280631 4.095280 4.424335 3.972416 32 H 2.189646 2.854647 3.146094 3.739575 2.543832 33 H 1.091957 2.057949 3.532485 4.004530 4.268211 34 H 2.042867 1.092013 2.176772 2.523726 3.550946 6 7 8 9 10 6 H 0.000000 7 H 1.761687 0.000000 8 H 1.771127 1.768384 0.000000 9 Si 3.842929 2.937445 3.155024 0.000000 10 C 4.588856 3.707797 3.193254 1.892272 0.000000 11 H 5.624010 4.578481 4.235220 2.511979 1.096298 12 H 4.779324 4.281341 3.370095 2.489041 1.096446 13 H 4.304187 3.335362 2.705162 2.521600 1.095963 14 C 5.318885 4.685114 4.863140 1.896757 3.091639 15 H 6.212564 5.357543 5.607691 2.497100 3.329012 16 H 5.430167 4.903003 5.325853 2.521371 4.056577 17 H 5.599509 5.239594 5.074679 2.520036 3.279315 18 C 4.380947 2.896436 3.952298 1.895691 3.110514 19 C 4.800427 3.486736 4.857305 2.876958 4.425866 20 C 5.735734 4.316085 5.870142 4.191760 5.552577 21 C 6.252344 4.626702 6.126790 4.726220 5.686533 22 C 5.944981 4.201928 5.447774 4.210837 4.746933 23 C 5.045785 3.343279 4.337519 2.903299 3.363542 24 H 5.190084 3.546658 4.130713 3.034634 2.833299 25 H 6.657866 4.898023 6.018121 5.058996 5.275554 26 H 7.141128 5.537726 7.086284 5.813273 6.730364 27 H 6.322588 5.072159 6.689065 5.031136 6.528964 28 H 4.755278 3.787401 5.063622 2.989426 4.781984 29 C 2.926597 4.346023 3.096225 5.019769 5.219192 30 H 3.806602 5.081378 3.579461 5.599171 5.446071 31 H 3.374214 4.999483 3.980023 5.854311 6.243438 32 H 2.101132 3.543861 2.316551 4.778717 4.972904 33 H 4.267328 5.322872 4.267842 4.767924 5.105225 34 H 3.955827 4.346381 3.864103 2.907716 3.791473 11 12 13 14 15 11 H 0.000000 12 H 1.770369 0.000000 13 H 1.771176 1.766059 0.000000 14 C 3.280014 3.314498 4.060021 0.000000 15 H 3.146643 3.678735 4.323694 1.096466 0.000000 16 H 4.312217 4.304415 4.939821 1.096652 1.767099 17 H 3.518048 3.130551 4.311434 1.095992 1.768613 18 C 3.361400 4.055043 3.331683 3.075444 3.237119 19 C 4.677841 5.282461 4.701974 3.529259 3.714496 20 C 5.687212 6.496342 5.691365 4.833454 4.852111 21 C 5.689019 6.730888 5.639326 5.611840 5.490647 22 C 4.676357 5.832980 4.569336 5.349111 5.187951 23 C 3.382487 4.443388 3.260407 4.204800 4.141837 24 H 2.754766 3.918625 2.537812 4.456003 4.361756 25 H 5.099808 6.367821 4.954526 6.252271 6.017045 26 H 6.686744 7.787622 6.634092 6.649250 6.477461 27 H 6.684788 7.425268 6.713669 5.453194 5.495430 28 H 5.129502 5.476200 5.198826 3.237640 3.605419 29 C 6.291626 4.755369 5.146809 5.978661 6.972991 30 H 6.474348 4.831188 5.320335 6.544708 7.478595 31 H 7.318017 5.801332 6.192643 6.700606 7.742575 32 H 6.066172 4.705136 4.711381 6.033524 6.985082 33 H 6.031981 4.421045 5.472861 5.016797 6.019981 34 H 4.596366 3.413349 4.445753 2.833978 3.887959 16 17 18 19 20 16 H 0.000000 17 H 1.769721 0.000000 18 C 3.327268 4.043270 0.000000 19 C 3.329353 4.577715 1.408666 0.000000 20 C 4.591562 5.908268 2.447533 1.395049 0.000000 21 C 5.593113 6.675474 2.830720 2.417093 1.396597 22 C 5.601159 6.335725 2.446381 2.782755 2.413060 23 C 4.618482 5.114629 1.406592 2.403641 2.784625 24 H 5.082675 5.213694 2.163784 3.397365 3.872048 25 H 6.593658 7.196479 3.426165 3.870049 3.400328 26 H 6.580513 7.723650 3.917796 3.403389 2.158279 27 H 5.013888 6.516708 3.427913 2.155067 1.087291 28 H 2.730488 4.224212 2.167154 1.088962 2.141108 29 C 6.240555 5.695899 6.379948 7.000582 8.186706 30 H 6.936656 6.150292 7.055912 7.815307 9.016393 31 H 6.817419 6.414987 7.131858 7.592770 8.741270 32 H 6.314167 5.933367 5.896933 6.540515 7.628331 33 H 5.233945 4.418309 6.463138 7.017481 8.355511 34 H 2.997134 2.397260 4.599667 5.062454 6.444270 21 22 23 24 25 21 C 0.000000 22 C 1.395088 0.000000 23 C 2.418397 1.396940 0.000000 24 H 3.394612 2.142990 1.087615 0.000000 25 H 2.156077 1.087310 2.155853 2.460749 0.000000 26 H 1.087077 2.157342 3.404944 4.290606 2.486873 27 H 2.157340 3.400019 3.871901 4.959338 4.301160 28 H 3.394301 3.871508 3.398534 4.310831 4.958816 29 C 8.783980 8.315200 7.147738 7.026432 9.008511 30 H 9.523320 8.929425 7.713047 7.449378 9.547411 31 H 9.425974 9.076064 7.972384 7.941995 9.807311 32 H 8.120488 7.626592 6.536390 6.413905 8.266166 33 H 9.133843 8.735161 7.461867 7.397023 9.539901 34 H 7.303328 7.007650 5.758396 5.863293 7.901463 26 27 28 29 30 26 H 0.000000 27 H 2.487599 0.000000 28 H 4.289691 2.458959 0.000000 29 C 9.768318 8.796728 6.755749 0.000000 30 H 10.519765 9.692506 7.638275 1.098710 0.000000 31 H 10.377831 9.249852 7.244487 1.099389 1.757513 32 H 9.065003 8.269468 6.421893 1.088787 1.768240 33 H 10.182566 8.913723 6.570702 2.175235 2.482618 34 H 8.364030 6.995187 4.568386 3.503045 4.113790 31 32 33 34 31 H 0.000000 32 H 1.768239 0.000000 33 H 2.545692 3.103156 0.000000 34 H 4.081145 3.905120 2.243112 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1209940 0.3123293 0.2979020 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.9480292549 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000080 -0.000010 -0.000004 Rot= 1.000000 -0.000006 0.000000 -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) = -796.933183579 A.U. after 7 cycles NFock= 7 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 -0.003008557 -0.000416932 0.002481299 2 6 0.004729238 0.001341061 -0.003757459 3 6 -0.001074318 -0.004209694 0.000020130 4 1 -0.000648637 0.003300311 0.001247604 5 6 0.000001774 -0.000008787 -0.000004147 6 1 0.000000590 0.000001396 0.000003344 7 1 0.000000299 0.000000972 0.000000521 8 1 0.000000600 -0.000005901 -0.000005225 9 14 0.000005339 0.000000173 -0.000005247 10 6 -0.000000507 -0.000004805 -0.000004036 11 1 0.000000503 -0.000002554 0.000003173 12 1 -0.000002175 -0.000003468 0.000005002 13 1 0.000003649 -0.000002014 0.000001677 14 6 0.000001429 -0.000005002 -0.000000567 15 1 -0.000006870 0.000000122 0.000002196 16 1 -0.000006914 0.000000269 0.000001436 17 1 -0.000006868 -0.000001245 0.000002802 18 6 0.000001220 0.000003515 -0.000003098 19 6 -0.000005577 0.000001590 -0.000001901 20 6 0.000003440 0.000001044 0.000004217 21 6 0.000004082 0.000009148 -0.000004155 22 6 -0.000002866 -0.000000590 -0.000004012 23 6 0.000004878 -0.000000003 0.000003664 24 1 0.000000814 -0.000000930 0.000001872 25 1 0.000003279 0.000001502 -0.000000475 26 1 0.000000681 0.000004350 -0.000001631 27 1 -0.000001917 0.000006554 -0.000003623 28 1 -0.000001595 0.000003926 0.000000755 29 6 0.000003929 -0.000002567 0.000007973 30 1 -0.000001564 -0.000005058 -0.000002834 31 1 -0.000001110 -0.000002934 -0.000000663 32 1 0.000005985 0.000001330 0.000002141 33 1 -0.000002060 -0.000007007 0.000001649 34 1 -0.000000197 0.000002230 0.000007618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729238 RMS 0.000915077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002800499 RMS 0.000338205 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= -1.06D-07 DEPred=-1.31D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.25D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00085 0.00097 0.00109 0.00133 0.00160 Eigenvalues --- 0.00351 0.01049 0.01361 0.01873 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02217 0.02235 Eigenvalues --- 0.02313 0.02458 0.02521 0.02850 0.03065 Eigenvalues --- 0.03138 0.03588 0.04177 0.04624 0.04994 Eigenvalues --- 0.05259 0.05316 0.05479 0.05590 0.05643 Eigenvalues --- 0.06951 0.07033 0.08610 0.09573 0.11927 Eigenvalues --- 0.12961 0.13035 0.13800 0.13909 0.14786 Eigenvalues --- 0.15130 0.15680 0.15854 0.15943 0.15986 Eigenvalues --- 0.16006 0.16012 0.16038 0.16106 0.16166 Eigenvalues --- 0.16417 0.16518 0.16744 0.16969 0.17354 Eigenvalues --- 0.18438 0.18786 0.19793 0.20062 0.20132 Eigenvalues --- 0.20299 0.21982 0.22014 0.23326 0.28106 Eigenvalues --- 0.30592 0.33339 0.33805 0.33820 0.33889 Eigenvalues --- 0.34016 0.34038 0.34083 0.34102 0.34132 Eigenvalues --- 0.34223 0.34286 0.34524 0.34609 0.34733 Eigenvalues --- 0.34743 0.35013 0.35095 0.35127 0.35129 Eigenvalues --- 0.35153 0.35160 0.41337 0.41404 0.44007 Eigenvalues --- 0.45577 0.46044 0.46394 0.48179 0.63504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.40990447D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83916 0.16138 -0.00054 Iteration 1 RMS(Cart)= 0.00027443 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53779 -0.00001 0.00000 0.00000 0.00000 2.53778 R2 2.84454 0.00000 -0.00002 0.00002 0.00001 2.84455 R3 2.06350 0.00000 0.00000 -0.00001 0.00000 2.06349 R4 2.86311 -0.00001 -0.00001 0.00002 0.00001 2.86312 R5 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R6 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780 R7 2.91439 0.00001 0.00000 0.00004 0.00004 2.91443 R8 3.64053 0.00000 0.00001 -0.00003 -0.00002 3.64051 R9 2.07026 0.00000 -0.00001 0.00000 -0.00001 2.07024 R10 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R11 2.07073 0.00000 0.00000 0.00000 0.00000 2.07073 R12 3.57588 0.00000 0.00000 0.00000 0.00000 3.57588 R13 3.58435 0.00000 0.00000 -0.00001 -0.00001 3.58434 R14 3.58234 0.00000 0.00000 0.00002 0.00002 3.58235 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07202 0.00000 0.00000 0.00001 0.00000 2.07203 R19 2.07237 0.00000 0.00000 -0.00001 -0.00001 2.07237 R20 2.07112 0.00000 0.00000 0.00000 0.00000 2.07113 R21 2.66199 0.00000 0.00000 -0.00001 0.00000 2.66199 R22 2.65807 0.00000 0.00000 0.00001 0.00001 2.65808 R23 2.63626 0.00000 0.00000 0.00001 0.00001 2.63627 R24 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R25 2.63919 0.00000 0.00000 -0.00001 -0.00001 2.63918 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 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 -0.00001 -0.00001 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05530 R32 2.07626 0.00000 0.00001 0.00000 0.00001 2.07627 R33 2.07754 0.00000 -0.00001 0.00000 0.00000 2.07754 R34 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 A1 2.30747 -0.00002 0.00000 -0.00004 -0.00004 2.30743 A2 2.00706 0.00001 0.00001 0.00004 0.00004 2.00710 A3 1.96858 0.00000 0.00000 0.00000 0.00000 1.96858 A4 2.33706 0.00002 -0.00002 -0.00002 -0.00005 2.33701 A5 1.98385 0.00012 0.00000 0.00007 0.00007 1.98391 A6 1.95828 -0.00003 0.00003 -0.00004 -0.00001 1.95827 A7 1.85140 -0.00001 0.00004 -0.00004 0.00000 1.85140 A8 2.05140 0.00027 -0.00004 -0.00003 -0.00007 2.05133 A9 1.92696 -0.00032 0.00000 -0.00001 -0.00001 1.92694 A10 1.84888 0.00093 0.00005 0.00006 0.00011 1.84898 A11 1.84290 -0.00100 -0.00003 -0.00003 -0.00005 1.84284 A12 1.92734 0.00004 -0.00002 0.00005 0.00004 1.92737 A13 1.95363 0.00000 0.00003 -0.00001 0.00001 1.95365 A14 1.92688 0.00000 0.00003 0.00000 0.00003 1.92690 A15 1.95209 0.00000 -0.00005 0.00001 -0.00004 1.95205 A16 1.86756 0.00000 -0.00002 0.00002 0.00000 1.86756 A17 1.88234 0.00000 -0.00001 -0.00001 -0.00002 1.88232 A18 1.87756 0.00000 0.00002 0.00000 0.00001 1.87757 A19 1.91698 0.00000 0.00001 0.00003 0.00004 1.91701 A20 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A21 1.89141 0.00000 -0.00002 0.00008 0.00006 1.89147 A22 1.90872 0.00000 0.00002 -0.00006 -0.00004 1.90869 A23 1.92687 0.00000 0.00001 -0.00008 -0.00008 1.92680 A24 1.89151 0.00000 -0.00002 0.00003 0.00002 1.89153 A25 1.94782 0.00000 0.00001 -0.00004 -0.00004 1.94779 A26 1.91812 0.00001 0.00000 0.00007 0.00007 1.91819 A27 1.96072 0.00000 -0.00001 -0.00001 -0.00002 1.96070 A28 1.87938 0.00000 0.00000 -0.00001 -0.00001 1.87937 A29 1.88124 0.00000 0.00000 -0.00002 -0.00001 1.88122 A30 1.87315 0.00000 0.00000 0.00002 0.00002 1.87317 A31 1.92318 0.00000 0.00001 -0.00002 -0.00001 1.92317 A32 1.95439 0.00000 -0.00002 0.00004 0.00003 1.95442 A33 1.95327 0.00000 0.00001 -0.00002 -0.00001 1.95325 A34 1.87387 0.00000 0.00000 0.00001 0.00001 1.87388 A35 1.87703 0.00000 0.00000 -0.00002 -0.00002 1.87701 A36 1.87851 0.00000 0.00000 0.00001 0.00001 1.87852 A37 2.10057 0.00001 0.00000 0.00004 0.00004 2.10061 A38 2.13617 0.00000 0.00000 -0.00003 -0.00003 2.13614 A39 2.04645 0.00000 0.00000 -0.00001 -0.00001 2.04644 A40 2.12247 0.00000 0.00000 0.00001 0.00001 2.12247 A41 2.09153 0.00000 0.00000 0.00000 0.00000 2.09154 A42 2.06918 0.00000 0.00000 -0.00001 -0.00001 2.06917 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09406 0.00000 0.00000 -0.00001 -0.00001 2.09405 A45 2.09551 0.00000 0.00000 0.00001 0.00001 2.09551 A46 2.08781 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09734 0.00000 0.00000 0.00001 0.00001 2.09735 A48 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12102 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09090 0.00000 0.00000 0.00000 0.00001 2.09090 A54 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 A55 1.92380 0.00000 0.00004 -0.00001 0.00003 1.92383 A56 1.92357 0.00000 -0.00004 0.00002 -0.00001 1.92356 A57 1.99303 -0.00001 0.00000 -0.00002 -0.00002 1.99301 A58 1.85313 0.00000 0.00000 -0.00002 -0.00003 1.85310 A59 1.88264 0.00000 0.00001 0.00002 0.00003 1.88267 A60 1.88178 0.00000 -0.00001 0.00001 0.00000 1.88178 D1 0.07799 -0.00072 -0.00025 0.00018 -0.00007 0.07792 D2 3.11367 0.00072 -0.00014 0.00017 0.00003 3.11371 D3 -3.07794 -0.00072 -0.00017 0.00006 -0.00011 -3.07805 D4 -0.04225 0.00072 -0.00006 0.00005 -0.00001 -0.04227 D5 2.19712 0.00000 -0.00054 0.00012 -0.00042 2.19670 D6 -2.04622 0.00000 -0.00054 0.00010 -0.00044 -2.04666 D7 0.07481 0.00000 -0.00058 0.00012 -0.00047 0.07434 D8 -0.93038 0.00000 -0.00062 0.00024 -0.00037 -0.93075 D9 1.10947 0.00000 -0.00062 0.00022 -0.00040 1.10907 D10 -3.05269 0.00000 -0.00066 0.00024 -0.00042 -3.05311 D11 1.83260 0.00280 0.00000 0.00000 0.00000 1.83260 D12 -0.23026 0.00146 -0.00007 -0.00002 -0.00010 -0.23035 D13 -2.46210 0.00147 -0.00001 -0.00006 -0.00007 -2.46218 D14 -1.20423 0.00137 -0.00010 0.00000 -0.00010 -1.20433 D15 3.01610 0.00003 -0.00017 -0.00003 -0.00020 3.01590 D16 0.78425 0.00004 -0.00012 -0.00006 -0.00018 0.78408 D17 1.11619 0.00034 0.00045 0.00019 0.00065 1.11684 D18 -3.08855 0.00034 0.00047 0.00021 0.00067 -3.08787 D19 -0.99850 0.00034 0.00048 0.00021 0.00069 -0.99782 D20 -0.94802 -0.00050 0.00039 0.00022 0.00061 -0.94741 D21 1.13043 -0.00050 0.00040 0.00023 0.00064 1.13107 D22 -3.06271 -0.00049 0.00042 0.00023 0.00065 -3.06206 D23 -2.93533 0.00016 0.00040 0.00020 0.00060 -2.93473 D24 -0.85688 0.00016 0.00042 0.00021 0.00063 -0.85625 D25 1.23316 0.00016 0.00043 0.00021 0.00064 1.23380 D26 1.21903 0.00028 0.00000 -0.00004 -0.00004 1.21899 D27 -0.88802 0.00028 -0.00003 0.00002 -0.00002 -0.88804 D28 -2.95787 0.00028 0.00000 -0.00007 -0.00007 -2.95794 D29 -3.07028 -0.00042 0.00003 -0.00011 -0.00007 -3.07036 D30 1.10585 -0.00042 0.00000 -0.00005 -0.00005 1.10580 D31 -0.96400 -0.00042 0.00003 -0.00014 -0.00011 -0.96411 D32 -1.07917 0.00014 0.00007 -0.00003 0.00004 -1.07913 D33 3.09696 0.00014 0.00003 0.00003 0.00006 3.09702 D34 1.02711 0.00014 0.00007 -0.00006 0.00000 1.02712 D35 -3.09724 0.00000 -0.00005 -0.00017 -0.00021 -3.09746 D36 -1.01351 0.00000 -0.00004 -0.00016 -0.00021 -1.01372 D37 1.07070 0.00000 -0.00005 -0.00011 -0.00015 1.07054 D38 -0.97847 0.00000 -0.00003 -0.00018 -0.00021 -0.97868 D39 1.10527 0.00000 -0.00002 -0.00018 -0.00020 1.10507 D40 -3.09371 0.00000 -0.00003 -0.00012 -0.00015 -3.09386 D41 1.10121 0.00000 -0.00003 -0.00023 -0.00026 1.10095 D42 -3.09824 0.00000 -0.00003 -0.00023 -0.00025 -3.09849 D43 -1.01403 0.00000 -0.00003 -0.00017 -0.00020 -1.01423 D44 -3.04750 0.00000 0.00004 -0.00002 0.00002 -3.04748 D45 -0.96308 0.00000 0.00003 0.00001 0.00004 -0.96304 D46 1.14803 0.00000 0.00002 0.00004 0.00006 1.14809 D47 1.12372 0.00000 0.00001 -0.00002 -0.00001 1.12371 D48 -3.07505 0.00000 0.00000 0.00001 0.00001 -3.07503 D49 -0.96394 0.00000 -0.00001 0.00005 0.00004 -0.96390 D50 -0.97771 0.00000 0.00000 0.00010 0.00010 -0.97761 D51 1.10671 0.00000 -0.00001 0.00012 0.00012 1.10683 D52 -3.06536 0.00000 -0.00002 0.00016 0.00014 -3.06522 D53 1.14063 0.00000 0.00007 -0.00016 -0.00008 1.14054 D54 -1.99917 0.00000 0.00009 -0.00024 -0.00015 -1.99933 D55 -3.04243 0.00000 0.00008 -0.00012 -0.00005 -3.04247 D56 0.10096 0.00000 0.00009 -0.00021 -0.00012 0.10084 D57 -0.95233 0.00000 0.00010 -0.00022 -0.00013 -0.95246 D58 2.19105 0.00000 0.00011 -0.00031 -0.00020 2.19086 D59 -3.13916 0.00000 0.00002 -0.00010 -0.00009 -3.13924 D60 0.00490 0.00000 0.00002 -0.00007 -0.00006 0.00484 D61 0.00073 0.00000 0.00000 -0.00002 -0.00002 0.00071 D62 -3.13840 0.00000 0.00000 0.00001 0.00001 -3.13839 D63 3.14029 0.00000 -0.00001 0.00009 0.00008 3.14037 D64 -0.00381 0.00000 -0.00002 0.00007 0.00005 -0.00376 D65 0.00044 0.00000 0.00000 0.00001 0.00001 0.00045 D66 3.13952 0.00000 0.00000 -0.00002 -0.00002 3.13950 D67 -0.00091 0.00000 -0.00001 0.00001 0.00000 -0.00091 D68 -3.14123 0.00000 0.00000 0.00002 0.00002 -3.14121 D69 3.13825 0.00000 -0.00002 -0.00001 -0.00003 3.13822 D70 -0.00207 0.00000 0.00000 0.00000 -0.00001 -0.00207 D71 -0.00010 0.00000 0.00003 0.00000 0.00003 -0.00007 D72 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14071 D73 3.14022 0.00000 0.00001 -0.00001 0.00000 3.14023 D74 -0.00040 0.00000 -0.00001 -0.00001 -0.00002 -0.00042 D75 0.00125 0.00000 -0.00002 -0.00001 -0.00004 0.00121 D76 -3.14017 0.00000 -0.00001 0.00000 -0.00001 -3.14018 D77 -3.14132 0.00000 -0.00001 -0.00001 -0.00002 -3.14133 D78 0.00045 0.00000 0.00001 0.00000 0.00001 0.00046 D79 -0.00143 0.00000 0.00001 0.00001 0.00002 -0.00142 D80 -3.14054 0.00000 0.00001 0.00003 0.00004 -3.14049 D81 3.13998 0.00000 -0.00001 0.00000 -0.00001 3.13997 D82 0.00088 0.00000 0.00000 0.00002 0.00002 0.00089 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.034234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3429 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5053 -DE/DX = 0.0 ! ! R3 R(1,33) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,34) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1048 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5422 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9265 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R10 R(5,7) 1.096 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0958 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8923 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8968 -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) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -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) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0994 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.2083 -DE/DX = 0.0 ! ! A2 A(2,1,33) 114.9961 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.7913 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.9035 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.6661 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 112.2013 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.0774 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.5364 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 110.4065 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.9327 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 105.5903 -DE/DX = -0.001 ! ! A12 A(5,3,9) 110.4282 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.935 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.4018 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.8466 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.0034 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.8503 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5763 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.8346 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.4783 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.37 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3617 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.4016 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.3756 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6019 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9002 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3412 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6807 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7869 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3236 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1902 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9785 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.914 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.365 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5457 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6305 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3538 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3934 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2528 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6083 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8361 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5554 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9554 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9809 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0637 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6226 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1688 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2085 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0353 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0711 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5256 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7996 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6747 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2258 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2127 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.1925 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1763 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8672 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8182 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 4.4683 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) 178.4003 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) -176.3529 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) -2.421 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 125.8858 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -117.2396 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.2862 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.3068 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.5677 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.9065 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 105.0002 -DE/DX = 0.0028 ! ! D12 D(1,2,3,5) -13.1928 -DE/DX = 0.0015 ! ! D13 D(1,2,3,9) -141.0682 -DE/DX = 0.0015 ! ! D14 D(34,2,3,4) -68.9972 -DE/DX = 0.0014 ! ! D15 D(34,2,3,5) 172.8098 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 44.9344 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 63.9529 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) -176.9607 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -57.2099 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -54.3173 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 64.7691 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -175.4802 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -168.182 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -49.0957 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 70.6551 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 69.8452 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -50.8799 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -169.4735 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -175.9142 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 63.3607 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -55.2329 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -61.8321 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.4427 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 58.8491 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -177.459 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.0698 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.3463 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.062 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.3272 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.2567 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.0949 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.5159 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.0998 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -174.6088 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.1805 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 65.7774 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 64.3844 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.1873 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.2295 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.0186 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.4097 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -175.6325 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.353 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.5442 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.3183 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.7845 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.5646 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.5382 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8605 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2805 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0419 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8171 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9256 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2186 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0253 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8812 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0522 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9793 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8086 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1185 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0055 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.95 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9216 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0229 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0714 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9186 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9842 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0258 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0822 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9396 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9078 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01022980 RMS(Int)= 0.00513938 Iteration 2 RMS(Cart)= 0.00010272 RMS(Int)= 0.00513924 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00513924 Iteration 1 RMS(Cart)= 0.00627099 RMS(Int)= 0.00313781 Iteration 2 RMS(Cart)= 0.00383865 RMS(Int)= 0.00349109 Iteration 3 RMS(Cart)= 0.00234779 RMS(Int)= 0.00398995 Iteration 4 RMS(Cart)= 0.00143521 RMS(Int)= 0.00436545 Iteration 5 RMS(Cart)= 0.00087708 RMS(Int)= 0.00461449 Iteration 6 RMS(Cart)= 0.00053590 RMS(Int)= 0.00477272 Iteration 7 RMS(Cart)= 0.00032739 RMS(Int)= 0.00487141 Iteration 8 RMS(Cart)= 0.00020000 RMS(Int)= 0.00493240 Iteration 9 RMS(Cart)= 0.00012217 RMS(Int)= 0.00496991 Iteration 10 RMS(Cart)= 0.00007463 RMS(Int)= 0.00499291 Iteration 11 RMS(Cart)= 0.00004558 RMS(Int)= 0.00500700 Iteration 12 RMS(Cart)= 0.00002784 RMS(Int)= 0.00501561 Iteration 13 RMS(Cart)= 0.00001701 RMS(Int)= 0.00502088 Iteration 14 RMS(Cart)= 0.00001039 RMS(Int)= 0.00502410 Iteration 15 RMS(Cart)= 0.00000635 RMS(Int)= 0.00502607 Iteration 16 RMS(Cart)= 0.00000388 RMS(Int)= 0.00502727 Iteration 17 RMS(Cart)= 0.00000237 RMS(Int)= 0.00502800 Iteration 18 RMS(Cart)= 0.00000145 RMS(Int)= 0.00502845 Iteration 19 RMS(Cart)= 0.00000088 RMS(Int)= 0.00502872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092052 0.103898 -0.160944 2 6 0 0.742861 0.896416 0.706227 3 6 0 1.707831 0.639124 1.845598 4 1 0 2.690735 1.009331 1.502596 5 6 0 1.898075 -0.816049 2.319743 6 1 0 2.346440 -1.444460 1.542398 7 1 0 2.568218 -0.851047 3.186252 8 1 0 0.948663 -1.275477 2.616896 9 14 0 1.279719 1.783750 3.334854 10 6 0 -0.346332 1.226640 4.126252 11 1 0 -0.640788 1.886502 4.950730 12 1 0 -1.150183 1.246065 3.380838 13 1 0 -0.289975 0.204982 4.518899 14 6 0 1.115697 3.584500 2.762084 15 1 0 0.967307 4.244141 3.625279 16 1 0 2.013129 3.931148 2.235686 17 1 0 0.261716 3.723563 2.089338 18 6 0 2.694989 1.683048 4.592060 19 6 0 3.977408 2.162263 4.260250 20 6 0 5.038190 2.098626 5.164063 21 6 0 4.840937 1.550497 6.433363 22 6 0 3.580465 1.069470 6.788481 23 6 0 2.524284 1.135966 5.876614 24 1 0 1.550705 0.755437 6.177041 25 1 0 3.418409 0.642464 7.775218 26 1 0 5.664888 1.499929 7.140674 27 1 0 6.017274 2.476814 4.880204 28 1 0 4.155893 2.597057 3.277939 29 6 0 0.019228 -1.392777 -0.304679 30 1 0 -1.028430 -1.723980 -0.303861 31 1 0 0.437499 -1.702183 -1.273213 32 1 0 0.543833 -1.941954 0.475483 33 1 0 -0.513124 0.629946 -0.902164 34 1 0 0.586976 1.962995 0.531260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342989 0.000000 3 C 2.631239 1.515102 0.000000 4 H 3.215637 2.107408 1.104899 0.000000 5 C 3.203409 2.621162 1.542250 2.151291 0.000000 6 H 3.221963 2.958098 2.200244 2.478147 1.095535 7 H 4.271655 3.540633 2.181336 2.512114 1.095972 8 H 3.217585 2.900023 2.199304 3.081693 1.095791 9 Si 4.056237 2.825820 1.926482 2.438824 2.858631 10 C 4.453401 3.604436 3.125083 4.019274 3.531772 11 H 5.462961 4.572807 4.088252 4.874228 4.546614 12 H 3.923253 3.295363 3.300543 4.282112 3.830159 13 H 4.696498 4.010150 3.365449 4.316213 3.265938 14 C 4.659027 3.404607 3.140988 3.270863 4.491393 15 H 5.678306 4.447303 4.088005 4.235561 5.308133 16 H 4.907363 3.628006 3.329083 3.087650 4.749335 17 H 4.265504 3.183906 3.415321 3.689370 4.831028 18 C 5.644470 4.419196 3.099566 3.162072 3.470445 19 C 6.235368 4.969482 3.647119 3.254142 4.118197 20 C 7.536505 6.306145 4.922767 4.483687 5.142549 21 C 8.254056 7.072633 5.629790 5.406357 5.584161 22 C 7.835551 6.713849 5.303211 5.360580 5.133736 23 C 6.590373 5.473916 4.142769 4.379015 4.105342 24 H 6.536224 5.531935 4.335852 4.818150 4.179592 25 H 8.621912 7.562651 6.171424 6.325338 5.848153 26 H 9.290803 8.123588 6.666116 6.393293 6.541713 27 H 8.133397 6.909354 5.581866 4.962621 5.862313 28 H 5.878483 4.599421 3.446463 2.796320 4.202996 29 C 1.505324 2.604991 3.406420 4.021606 3.278760 30 H 2.148731 3.320275 4.206134 4.956457 4.033865 31 H 2.149047 3.280875 4.101518 4.487148 3.978422 32 H 2.189670 2.854679 3.145484 3.791336 2.550083 33 H 1.091958 2.058015 3.533118 4.023868 4.276151 34 H 2.044587 1.092019 2.176336 2.505747 3.555382 6 7 8 9 10 6 H 0.000000 7 H 1.761698 0.000000 8 H 1.771125 1.768408 0.000000 9 Si 3.843453 2.936745 3.159736 0.000000 10 C 4.589346 3.700674 3.196210 1.892279 0.000000 11 H 5.624550 4.572229 4.239250 2.511963 1.096305 12 H 4.779661 4.273436 3.368522 2.489105 1.096447 13 H 4.304753 3.325720 2.709907 2.521589 1.095963 14 C 5.319097 4.686557 4.865014 1.896753 3.091599 15 H 6.212936 5.358787 5.611004 2.497093 3.328953 16 H 5.430369 4.907249 5.327979 2.521385 4.056557 17 H 5.599435 5.239296 5.073521 2.520022 3.279232 18 C 4.382149 2.900691 3.962802 1.895704 3.110452 19 C 4.801586 3.495616 4.867440 2.877005 4.425841 20 C 5.737197 4.325860 5.881909 4.191808 5.552520 21 C 6.254104 4.634264 6.140143 4.726250 5.686423 22 C 5.946768 4.205840 5.461436 4.210839 4.746777 23 C 5.047341 3.344877 4.350104 2.903293 3.363395 24 H 5.191595 3.544142 4.142668 3.034615 2.833111 25 H 6.659761 4.900206 6.032117 5.058988 5.275366 26 H 7.142983 5.545621 7.100016 5.813306 6.730244 27 H 6.323951 5.083318 6.700229 5.031190 6.528924 28 H 4.756057 3.797175 5.071472 2.989496 4.782019 29 C 2.971579 4.356308 3.068095 4.992530 5.160245 30 H 3.857013 5.087119 3.555401 5.556255 5.366313 31 H 3.411472 5.015099 3.946684 5.839122 6.192464 32 H 2.152951 3.554782 2.278975 4.753777 4.915332 33 H 4.296062 5.329461 4.260428 4.743193 5.066442 34 H 3.965963 4.346624 3.868902 2.893469 3.786456 11 12 13 14 15 11 H 0.000000 12 H 1.770368 0.000000 13 H 1.771174 1.766068 0.000000 14 C 3.280032 3.314415 4.059982 0.000000 15 H 3.146625 3.678583 4.323670 1.096472 0.000000 16 H 4.312229 4.304368 4.939805 1.096652 1.767110 17 H 3.518077 3.130403 4.311327 1.095996 1.768607 18 C 3.361167 4.055041 3.331673 3.075466 3.237089 19 C 4.677664 5.282516 4.701958 3.529398 3.714581 20 C 5.686941 6.496361 5.691350 4.833557 4.852131 21 C 5.688621 6.730833 5.639312 5.611851 5.490543 22 C 4.675879 5.832859 4.569316 5.349049 5.187772 23 C 3.382048 4.443279 3.260395 4.204727 4.141671 24 H 2.754232 3.918452 2.537822 4.455869 4.361525 25 H 5.099259 6.367649 4.954505 6.252166 6.016808 26 H 6.686317 7.787555 6.634077 6.649258 6.477343 27 H 6.684551 7.425313 6.713654 5.453334 5.495493 28 H 5.129451 5.476332 5.198822 3.237892 3.605636 29 C 6.229656 4.681244 5.090711 5.948156 6.936733 30 H 6.387219 4.734237 5.246449 6.494402 7.418866 31 H 7.264904 5.733506 6.141258 6.685252 7.722350 32 H 6.007348 4.634031 4.653362 6.008099 6.954733 33 H 5.987621 4.373735 5.442272 4.980880 5.979283 34 H 4.587480 3.413474 4.445326 2.808095 3.862801 16 17 18 19 20 16 H 0.000000 17 H 1.769733 0.000000 18 C 3.327369 4.043282 0.000000 19 C 3.329596 4.577868 1.408667 0.000000 20 C 4.591788 5.908388 2.447546 1.395057 0.000000 21 C 5.593254 6.675479 2.830735 2.417097 1.396594 22 C 5.601222 6.335633 2.446388 2.782753 2.413060 23 C 4.618515 5.114521 1.406598 2.403640 2.784630 24 H 5.082643 5.213500 2.163796 3.397372 3.872057 25 H 6.593684 7.196326 3.426171 3.870048 3.400328 26 H 6.580659 7.723652 3.917814 3.403397 2.158282 27 H 5.014154 6.516882 3.427925 2.155072 1.087294 28 H 2.730848 4.224500 2.167156 1.088962 2.141108 29 C 6.226819 5.653941 6.371691 7.010284 8.202866 30 H 6.905133 6.088317 7.031482 7.809764 9.017449 31 H 6.821246 6.385637 7.138450 7.621294 8.777871 32 H 6.304797 5.897643 5.891885 6.554273 7.649072 33 H 5.208262 4.372634 6.448838 7.011662 8.353036 34 H 2.968603 2.373394 4.583905 5.043819 6.426085 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418406 1.396940 0.000000 24 H 3.394620 2.142988 1.087619 0.000000 25 H 2.156082 1.087311 2.155853 2.460741 0.000000 26 H 1.087079 2.157349 3.404953 4.290612 2.486878 27 H 2.157344 3.400026 3.871909 4.959351 4.301168 28 H 3.394300 3.871504 3.398535 4.310842 4.958814 29 C 8.792778 8.310114 7.132898 6.998067 8.998965 30 H 9.516400 8.907671 7.681103 7.402806 9.520817 31 H 9.453121 9.085769 7.970557 7.923724 9.811080 32 H 8.133797 7.625205 6.524415 6.387290 8.260056 33 H 9.128162 8.723341 7.445384 7.374977 9.526493 34 H 7.287055 6.993725 5.745429 5.853360 7.888964 26 27 28 29 30 26 H 0.000000 27 H 2.487610 0.000000 28 H 4.289694 2.458953 0.000000 29 C 9.781334 8.822318 6.772439 0.000000 30 H 10.517376 9.703770 7.640541 1.098764 0.000000 31 H 10.410216 9.298518 7.281683 1.099428 1.757574 32 H 9.082759 8.299736 6.442310 1.088788 1.768305 33 H 10.178995 8.915873 6.568296 2.175269 2.482836 34 H 8.347693 6.976063 4.547906 3.504617 4.111053 31 32 33 34 31 H 0.000000 32 H 1.768257 0.000000 33 H 2.545621 3.103182 0.000000 34 H 4.088031 3.905586 2.245428 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1296335 0.3121655 0.2985060 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3944042072 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.009212 -0.003572 -0.004611 Rot= 1.000000 0.000125 0.000383 -0.000059 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) = -796.933607372 A.U. after 11 cycles NFock= 11 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 -0.002749788 -0.000143241 0.002208690 2 6 0.003204089 0.000066167 -0.002051319 3 6 -0.002421696 -0.000905416 0.000725751 4 1 0.000118313 0.000097546 0.000536814 5 6 0.001133867 0.001032125 -0.001239764 6 1 -0.000141668 -0.000264307 -0.000301337 7 1 0.000028943 0.000006795 -0.000056584 8 1 0.000098866 0.000462172 0.000018236 9 14 -0.001069523 -0.000426675 0.000878074 10 6 -0.000033514 0.000221920 0.000222001 11 1 -0.000088208 -0.000047103 0.000047541 12 1 0.000049829 0.000001439 -0.000020769 13 1 0.000019550 -0.000013289 0.000013157 14 6 0.000062802 -0.000013635 -0.000064507 15 1 0.000038029 -0.000045076 0.000016665 16 1 0.000008720 0.000071249 -0.000017145 17 1 0.000015963 0.000023690 0.000077967 18 6 0.000040693 0.000031059 -0.000064544 19 6 -0.000003115 -0.000017547 0.000032880 20 6 0.000017406 0.000005886 -0.000005896 21 6 0.000004126 0.000008931 -0.000009888 22 6 -0.000004943 0.000000686 -0.000013081 23 6 -0.000005981 -0.000024673 0.000013242 24 1 0.000004386 0.000009238 -0.000006188 25 1 0.000001875 0.000002919 -0.000002730 26 1 -0.000001001 0.000006555 -0.000005038 27 1 -0.000003972 0.000003671 -0.000001752 28 1 0.000014492 0.000020461 0.000000872 29 6 0.000404437 0.000095531 -0.000258969 30 1 0.000035764 0.000069763 0.000069546 31 1 -0.000021579 -0.000088445 0.000038756 32 1 0.000239969 -0.000030797 0.000105951 33 1 -0.000008826 -0.000000287 0.000019370 34 1 0.001011694 -0.000217314 -0.000906002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204089 RMS 0.000651001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692633 RMS 0.000330341 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 --- 0.00085 0.00097 0.00109 0.00133 0.00160 Eigenvalues --- 0.00351 0.01046 0.01361 0.01873 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02217 0.02234 Eigenvalues --- 0.02313 0.02460 0.02520 0.02841 0.03062 Eigenvalues --- 0.03136 0.03549 0.04177 0.04624 0.05012 Eigenvalues --- 0.05261 0.05319 0.05486 0.05590 0.05663 Eigenvalues --- 0.06952 0.07032 0.08608 0.09576 0.11926 Eigenvalues --- 0.12966 0.13043 0.13800 0.13904 0.14784 Eigenvalues --- 0.15121 0.15675 0.15853 0.15943 0.15986 Eigenvalues --- 0.16005 0.16012 0.16037 0.16103 0.16163 Eigenvalues --- 0.16415 0.16538 0.16738 0.16968 0.17354 Eigenvalues --- 0.18460 0.18786 0.19793 0.20060 0.20129 Eigenvalues --- 0.20299 0.21982 0.22014 0.23326 0.28105 Eigenvalues --- 0.30587 0.33338 0.33805 0.33820 0.33888 Eigenvalues --- 0.34016 0.34038 0.34083 0.34102 0.34132 Eigenvalues --- 0.34223 0.34286 0.34524 0.34609 0.34733 Eigenvalues --- 0.34743 0.35014 0.35095 0.35127 0.35129 Eigenvalues --- 0.35153 0.35160 0.41337 0.41404 0.44007 Eigenvalues --- 0.45577 0.46044 0.46394 0.48172 0.63498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.93603865D-04 EMin= 8.48922720D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03613047 RMS(Int)= 0.00054244 Iteration 2 RMS(Cart)= 0.00076588 RMS(Int)= 0.00005094 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005094 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000200 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53788 -0.00034 0.00000 0.00013 0.00013 2.53802 R2 2.84465 -0.00008 0.00000 0.00038 0.00038 2.84503 R3 2.06350 -0.00001 0.00000 -0.00012 -0.00012 2.06338 R4 2.86313 -0.00080 0.00000 -0.00301 -0.00301 2.86012 R5 2.06362 -0.00021 0.00000 0.00019 0.00019 2.06380 R6 2.08796 -0.00003 0.00000 -0.00040 -0.00040 2.08755 R7 2.91443 -0.00152 0.00000 -0.00164 -0.00164 2.91279 R8 3.64052 0.00094 0.00000 0.00110 0.00110 3.64163 R9 2.07026 0.00031 0.00000 0.00039 0.00039 2.07065 R10 2.07109 -0.00003 0.00000 -0.00018 -0.00018 2.07091 R11 2.07074 -0.00027 0.00000 -0.00015 -0.00015 2.07060 R12 3.57589 0.00010 0.00000 -0.00009 -0.00009 3.57580 R13 3.58434 0.00002 0.00000 -0.00056 -0.00056 3.58378 R14 3.58236 0.00001 0.00000 0.00011 0.00011 3.58247 R15 2.07172 0.00003 0.00000 0.00005 0.00005 2.07177 R16 2.07199 -0.00002 0.00000 -0.00007 -0.00007 2.07191 R17 2.07107 0.00002 0.00000 0.00001 0.00001 2.07108 R18 2.07203 -0.00002 0.00000 0.00004 0.00004 2.07208 R19 2.07237 0.00004 0.00000 -0.00005 -0.00005 2.07233 R20 2.07113 -0.00006 0.00000 0.00001 0.00001 2.07114 R21 2.66200 0.00002 0.00000 -0.00003 -0.00003 2.66196 R22 2.65809 0.00000 0.00000 0.00007 0.00007 2.65816 R23 2.63628 0.00000 0.00000 0.00009 0.00009 2.63637 R24 2.05784 0.00001 0.00000 0.00000 0.00000 2.05784 R25 2.63918 -0.00001 0.00000 -0.00007 -0.00007 2.63911 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63635 0.00001 0.00000 0.00006 0.00006 2.63641 R28 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05426 R29 2.63983 -0.00001 0.00000 -0.00011 -0.00011 2.63972 R30 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05530 -0.00001 0.00000 0.00001 0.00001 2.05532 R32 2.07636 -0.00005 0.00000 0.00005 0.00005 2.07642 R33 2.07762 -0.00002 0.00000 -0.00017 -0.00017 2.07745 R34 2.05751 0.00020 0.00000 -0.00007 -0.00007 2.05744 A1 2.30746 -0.00082 0.00000 0.00045 0.00044 2.30791 A2 2.00709 0.00040 0.00000 -0.00008 -0.00008 2.00701 A3 1.96855 0.00042 0.00000 -0.00042 -0.00042 1.96813 A4 2.33783 -0.00106 0.00000 0.00280 0.00260 2.34043 A5 1.98639 0.00045 0.00000 0.00030 0.00010 1.98649 A6 1.95764 0.00063 0.00000 -0.00488 -0.00508 1.95257 A7 1.85066 0.00021 0.00000 -0.00352 -0.00400 1.84666 A8 2.06008 -0.00057 0.00000 -0.00516 -0.00527 2.05481 A9 1.91655 0.00056 0.00000 0.00865 0.00862 1.92517 A10 1.87743 -0.00038 0.00000 -0.02881 -0.02892 1.84851 A11 1.81171 0.00019 0.00000 0.03152 0.03156 1.84327 A12 1.92875 0.00006 0.00000 0.00101 0.00109 1.92984 A13 1.95365 0.00016 0.00000 -0.00192 -0.00192 1.95172 A14 1.92690 0.00008 0.00000 -0.00203 -0.00203 1.92487 A15 1.95205 -0.00055 0.00000 0.00279 0.00279 1.95484 A16 1.86756 0.00004 0.00000 0.00292 0.00292 1.87049 A17 1.88233 0.00014 0.00000 -0.00019 -0.00019 1.88213 A18 1.87758 0.00015 0.00000 -0.00151 -0.00151 1.87607 A19 1.91701 0.00025 0.00000 -0.00051 -0.00051 1.91650 A20 1.92822 0.00000 0.00000 -0.00029 -0.00029 1.92793 A21 1.89147 -0.00016 0.00000 0.00083 0.00083 1.89230 A22 1.90868 -0.00008 0.00000 -0.00113 -0.00113 1.90756 A23 1.92680 -0.00002 0.00000 -0.00009 -0.00009 1.92671 A24 1.89152 0.00002 0.00000 0.00122 0.00122 1.89274 A25 1.94778 0.00017 0.00000 -0.00038 -0.00038 1.94741 A26 1.91819 -0.00009 0.00000 -0.00078 -0.00078 1.91741 A27 1.96070 -0.00004 0.00000 0.00096 0.00096 1.96166 A28 1.87937 -0.00002 0.00000 0.00020 0.00020 1.87957 A29 1.88122 -0.00006 0.00000 -0.00033 -0.00033 1.88089 A30 1.87316 0.00004 0.00000 0.00034 0.00034 1.87351 A31 1.92317 -0.00010 0.00000 0.00008 0.00008 1.92325 A32 1.95442 0.00010 0.00000 0.00092 0.00092 1.95533 A33 1.95325 0.00004 0.00000 -0.00181 -0.00181 1.95144 A34 1.87388 -0.00002 0.00000 0.00002 0.00002 1.87390 A35 1.87701 0.00001 0.00000 0.00034 0.00034 1.87735 A36 1.87852 -0.00003 0.00000 0.00051 0.00051 1.87903 A37 2.10061 0.00005 0.00000 0.00039 0.00039 2.10100 A38 2.13614 -0.00004 0.00000 -0.00030 -0.00030 2.13583 A39 2.04644 -0.00001 0.00000 -0.00008 -0.00008 2.04635 A40 2.12247 0.00001 0.00000 0.00004 0.00004 2.12251 A41 2.09154 0.00001 0.00000 0.00006 0.00006 2.09160 A42 2.06917 -0.00003 0.00000 -0.00010 -0.00010 2.06907 A43 2.09362 -0.00001 0.00000 0.00001 0.00001 2.09362 A44 2.09406 0.00000 0.00000 -0.00011 -0.00011 2.09395 A45 2.09551 0.00001 0.00000 0.00010 0.00010 2.09561 A46 2.08780 0.00000 0.00000 -0.00006 -0.00006 2.08775 A47 2.09735 0.00000 0.00000 0.00009 0.00009 2.09743 A48 2.09803 0.00000 0.00000 -0.00003 -0.00003 2.09800 A49 2.09502 0.00001 0.00000 0.00005 0.00005 2.09506 A50 2.09563 0.00000 0.00000 -0.00002 -0.00002 2.09561 A51 2.09254 0.00000 0.00000 -0.00003 -0.00003 2.09251 A52 2.12102 0.00000 0.00000 0.00004 0.00004 2.12107 A53 2.09090 -0.00001 0.00000 0.00005 0.00005 2.09095 A54 2.07126 0.00001 0.00000 -0.00009 -0.00009 2.07117 A55 1.92384 -0.00007 0.00000 -0.00102 -0.00102 1.92282 A56 1.92359 0.00017 0.00000 0.00081 0.00081 1.92439 A57 1.99299 -0.00015 0.00000 0.00003 0.00003 1.99303 A58 1.85311 0.00001 0.00000 -0.00006 -0.00006 1.85304 A59 1.88267 0.00010 0.00000 -0.00009 -0.00009 1.88258 A60 1.88176 -0.00006 0.00000 0.00033 0.00033 1.88209 D1 0.05551 -0.00070 0.00000 0.02655 0.02658 0.08209 D2 3.13612 -0.00012 0.00000 -0.01473 -0.01476 3.12136 D3 -3.10047 -0.00053 0.00000 0.02153 0.02156 -3.07891 D4 -0.01985 0.00005 0.00000 -0.01975 -0.01978 -0.03963 D5 2.19670 -0.00001 0.00000 -0.01344 -0.01344 2.18326 D6 -2.04663 0.00006 0.00000 -0.01365 -0.01365 -2.06028 D7 0.07435 0.00001 0.00000 -0.01258 -0.01258 0.06177 D8 -0.93075 -0.00018 0.00000 -0.00851 -0.00851 -0.93926 D9 1.10910 -0.00011 0.00000 -0.00871 -0.00871 1.10038 D10 -3.05311 -0.00016 0.00000 -0.00765 -0.00765 -3.06076 D11 1.91986 0.00099 0.00000 0.00000 0.00001 1.91987 D12 -0.18479 0.00169 0.00000 0.04374 0.04374 -0.14104 D13 -2.41632 0.00157 0.00000 0.03854 0.03855 -2.37777 D14 -1.16150 0.00042 0.00000 0.04065 0.04063 -1.12087 D15 3.01704 0.00112 0.00000 0.08439 0.08436 3.10141 D16 0.78551 0.00100 0.00000 0.07919 0.07917 0.86468 D17 1.12762 -0.00047 0.00000 -0.05619 -0.05612 1.07150 D18 -3.07708 -0.00026 0.00000 -0.05512 -0.05504 -3.13212 D19 -0.98703 -0.00037 0.00000 -0.05656 -0.05649 -1.04351 D20 -0.96313 -0.00006 0.00000 -0.02520 -0.02530 -0.98842 D21 1.11535 0.00015 0.00000 -0.02412 -0.02422 1.09113 D22 -3.07778 0.00003 0.00000 -0.02557 -0.02566 -3.10344 D23 -2.92982 -0.00011 0.00000 -0.04737 -0.04735 -2.97717 D24 -0.85135 0.00010 0.00000 -0.04629 -0.04627 -0.89762 D25 1.23871 -0.00001 0.00000 -0.04773 -0.04771 1.19100 D26 1.22761 -0.00028 0.00000 -0.00574 -0.00580 1.22181 D27 -0.87942 -0.00035 0.00000 -0.00382 -0.00389 -0.88331 D28 -2.94932 -0.00027 0.00000 -0.00564 -0.00571 -2.95503 D29 -3.08324 0.00029 0.00000 0.00950 0.00957 -3.07367 D30 1.09291 0.00023 0.00000 0.01141 0.01148 1.10440 D31 -0.97699 0.00031 0.00000 0.00959 0.00966 -0.96732 D32 -1.07485 -0.00002 0.00000 -0.00676 -0.00676 -1.08161 D33 3.10131 -0.00009 0.00000 -0.00484 -0.00485 3.09646 D34 1.03141 -0.00001 0.00000 -0.00666 -0.00667 1.02474 D35 -3.09746 -0.00005 0.00000 0.00588 0.00588 -3.09158 D36 -1.01371 -0.00003 0.00000 0.00537 0.00537 -1.00835 D37 1.07054 -0.00007 0.00000 0.00590 0.00590 1.07644 D38 -0.97867 0.00005 0.00000 0.00448 0.00448 -0.97419 D39 1.10507 0.00007 0.00000 0.00397 0.00397 1.10904 D40 -3.09386 0.00003 0.00000 0.00450 0.00450 -3.08936 D41 1.10095 0.00001 0.00000 0.00523 0.00523 1.10618 D42 -3.09849 0.00003 0.00000 0.00472 0.00472 -3.09377 D43 -1.01423 -0.00001 0.00000 0.00525 0.00525 -1.00899 D44 -3.04748 0.00016 0.00000 -0.00403 -0.00403 -3.05151 D45 -0.96304 0.00014 0.00000 -0.00336 -0.00336 -0.96640 D46 1.14809 0.00019 0.00000 -0.00333 -0.00333 1.14476 D47 1.12371 -0.00009 0.00000 -0.00248 -0.00248 1.12123 D48 -3.07503 -0.00012 0.00000 -0.00181 -0.00181 -3.07685 D49 -0.96390 -0.00006 0.00000 -0.00179 -0.00179 -0.96569 D50 -0.97761 -0.00003 0.00000 -0.00244 -0.00244 -0.98005 D51 1.10683 -0.00005 0.00000 -0.00177 -0.00177 1.10506 D52 -3.06522 0.00000 0.00000 -0.00175 -0.00175 -3.06697 D53 1.14054 -0.00008 0.00000 -0.00302 -0.00302 1.13753 D54 -1.99933 -0.00008 0.00000 -0.00311 -0.00311 -2.00244 D55 -3.04247 0.00010 0.00000 -0.00318 -0.00318 -3.04565 D56 0.10084 0.00011 0.00000 -0.00327 -0.00327 0.09757 D57 -0.95246 0.00000 0.00000 -0.00385 -0.00385 -0.95631 D58 2.19085 0.00001 0.00000 -0.00395 -0.00395 2.18691 D59 -3.13924 0.00001 0.00000 -0.00043 -0.00043 -3.13967 D60 0.00484 0.00001 0.00000 -0.00028 -0.00028 0.00456 D61 0.00071 0.00000 0.00000 -0.00034 -0.00034 0.00037 D62 -3.13839 0.00001 0.00000 -0.00019 -0.00019 -3.13858 D63 3.14037 -0.00001 0.00000 0.00038 0.00038 3.14076 D64 -0.00376 -0.00001 0.00000 0.00014 0.00014 -0.00362 D65 0.00045 0.00000 0.00000 0.00029 0.00029 0.00074 D66 3.13950 0.00000 0.00000 0.00005 0.00005 3.13955 D67 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00090 D68 -3.14121 0.00000 0.00000 0.00026 0.00026 -3.14095 D69 3.13822 0.00000 0.00000 -0.00013 -0.00013 3.13809 D70 -0.00207 0.00000 0.00000 0.00011 0.00011 -0.00196 D71 -0.00007 0.00000 0.00000 0.00036 0.00036 0.00030 D72 -3.14071 0.00000 0.00000 0.00005 0.00005 -3.14065 D73 3.14023 0.00000 0.00000 0.00012 0.00012 3.14035 D74 -0.00042 0.00000 0.00000 -0.00019 -0.00019 -0.00060 D75 0.00121 0.00000 0.00000 -0.00041 -0.00041 0.00080 D76 -3.14018 0.00000 0.00000 -0.00017 -0.00017 -3.14035 D77 -3.14133 0.00000 0.00000 -0.00010 -0.00010 -3.14144 D78 0.00046 0.00000 0.00000 0.00014 0.00014 0.00060 D79 -0.00142 0.00000 0.00000 0.00008 0.00008 -0.00134 D80 -3.14049 0.00000 0.00000 0.00032 0.00032 -3.14017 D81 3.13997 0.00000 0.00000 -0.00016 -0.00016 3.13981 D82 0.00089 0.00000 0.00000 0.00008 0.00008 0.00098 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.135937 0.001800 NO RMS Displacement 0.036136 0.001200 NO Predicted change in Energy=-2.048511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098344 0.103033 -0.162241 2 6 0 0.763196 0.901780 0.688516 3 6 0 1.723247 0.655312 1.832313 4 1 0 2.709799 1.003259 1.477377 5 6 0 1.929785 -0.800619 2.294329 6 1 0 2.340594 -1.427322 1.494874 7 1 0 2.637576 -0.837236 3.130174 8 1 0 0.994875 -1.260048 2.634113 9 14 0 1.282975 1.785036 3.330133 10 6 0 -0.342783 1.211227 4.110004 11 1 0 -0.647230 1.865706 4.935183 12 1 0 -1.141996 1.227450 3.359598 13 1 0 -0.281027 0.188664 4.499491 14 6 0 1.107574 3.588725 2.771127 15 1 0 0.948130 4.240073 3.638668 16 1 0 2.004713 3.947827 2.252688 17 1 0 0.255941 3.724398 2.094713 18 6 0 2.693515 1.682775 4.592607 19 6 0 3.975442 2.169103 4.269429 20 6 0 5.032375 2.104775 5.177769 21 6 0 4.831620 1.548733 6.443031 22 6 0 3.571608 1.060121 6.789449 23 6 0 2.519369 1.127421 5.873184 24 1 0 1.546058 0.741124 6.167074 25 1 0 3.406833 0.626759 7.772967 26 1 0 5.652461 1.497610 7.153895 27 1 0 6.011061 2.488828 4.900507 28 1 0 4.156683 2.610268 3.290468 29 6 0 -0.024548 -1.394420 -0.257807 30 1 0 -1.083078 -1.689008 -0.249085 31 1 0 0.384254 -1.749639 -1.214491 32 1 0 0.479265 -1.935353 0.541533 33 1 0 -0.480955 0.624188 -0.927119 34 1 0 0.658910 1.966097 0.466989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343060 0.000000 3 C 2.631267 1.513511 0.000000 4 H 3.212235 2.102823 1.104686 0.000000 5 C 3.194604 2.614905 1.541380 2.128335 0.000000 6 H 3.180519 2.926280 2.198260 2.458525 1.095741 7 H 4.262839 3.535416 2.179022 2.474747 1.095877 8 H 3.237492 2.917623 2.200457 3.066197 1.095712 9 Si 4.053290 2.833452 1.927066 2.465707 2.859522 10 C 4.435624 3.609090 3.124964 4.036364 3.536774 11 H 5.444871 4.577404 4.088033 4.895904 4.552406 12 H 3.899501 3.297044 3.296902 4.292942 3.831932 13 H 4.677927 4.015279 3.368785 4.329178 3.275532 14 C 4.666180 3.416948 3.140913 3.305382 4.491070 15 H 5.681913 4.458900 4.088304 4.272191 5.308434 16 H 4.924283 3.642307 3.331155 3.125498 4.749220 17 H 4.270007 3.194036 3.411910 3.715793 4.828807 18 C 5.642612 4.424704 3.101020 3.188521 3.468806 19 C 6.240211 4.974693 3.647394 3.279726 4.111568 20 C 7.541043 6.310822 4.923753 4.505618 5.136302 21 C 8.253700 7.077080 5.631954 5.427466 5.581383 22 C 7.829787 6.718157 5.305988 5.381826 5.134592 23 C 6.583091 5.478671 4.145520 4.401681 4.107694 24 H 6.524052 5.536540 4.339229 4.839036 4.185973 25 H 8.613240 7.566630 6.174678 6.345239 5.851030 26 H 9.290797 8.127795 6.668390 6.412995 6.538774 27 H 8.141477 6.913731 5.582199 4.982275 5.854011 28 H 5.888763 4.604871 3.445240 2.821922 4.193509 29 C 1.505523 2.605494 3.409515 4.029440 3.268855 30 H 2.148188 3.316626 4.207555 4.961340 4.041724 31 H 2.149737 3.285583 4.106057 4.498084 3.949825 32 H 2.189843 2.855090 3.150420 3.806117 2.542424 33 H 1.091892 2.057971 3.531846 4.013254 4.268427 34 H 2.044791 1.092117 2.171423 2.480743 3.550917 6 7 8 9 10 6 H 0.000000 7 H 1.763691 0.000000 8 H 1.771103 1.767290 0.000000 9 Si 3.847854 2.958249 3.136874 0.000000 10 C 4.582724 3.746840 3.174080 1.892232 0.000000 11 H 5.621996 4.621028 4.214470 2.511649 1.096334 12 H 4.759563 4.312856 3.358599 2.488424 1.096409 13 H 4.302561 3.383156 2.684460 2.522281 1.095969 14 C 5.320703 4.696695 4.852017 1.896456 3.090084 15 H 6.217248 5.375114 5.591300 2.496902 3.326036 16 H 5.438688 4.905845 5.318573 2.521797 4.055778 17 H 5.589794 5.249082 5.067709 2.518369 3.276568 18 C 4.403772 2.914154 3.921897 1.895764 3.110364 19 C 4.827542 3.482221 4.828780 2.877354 4.426061 20 C 5.769324 4.310815 5.838974 4.192134 5.552555 21 C 6.288591 4.634835 6.092431 4.726400 5.686068 22 C 5.977900 4.226425 5.411982 4.210726 4.746021 23 C 5.072304 3.376085 4.302983 2.903142 3.362698 24 H 5.211803 3.592407 4.097597 3.034336 2.832005 25 H 6.691081 4.928546 5.982090 5.058770 5.274326 26 H 7.179708 5.543588 7.051682 5.813448 6.729803 27 H 6.356642 5.057389 6.659785 5.031520 6.529050 28 H 4.777496 3.770764 5.040553 2.990113 4.782692 29 C 2.943955 4.344626 3.069281 4.969091 5.095924 30 H 3.851156 5.097860 3.579767 5.520688 5.287822 31 H 3.357352 4.978559 3.927380 5.827112 6.135598 32 H 2.152092 3.544747 2.258491 4.718425 4.828117 33 H 4.246867 5.321900 4.290780 4.752179 5.073097 34 H 3.924271 4.343540 3.900937 2.935955 3.852892 11 12 13 14 15 11 H 0.000000 12 H 1.770488 0.000000 13 H 1.770988 1.766267 0.000000 14 C 3.275862 3.313983 4.059047 0.000000 15 H 3.140660 3.677282 4.320388 1.096496 0.000000 16 H 4.308574 4.304356 4.940044 1.096628 1.767121 17 H 3.512652 3.128724 4.309606 1.096002 1.768853 18 C 3.363242 4.054476 3.330005 3.076628 3.239775 19 C 4.680211 5.282299 4.700276 3.533398 3.721746 20 C 5.689807 6.496021 5.688917 4.837157 4.858949 21 C 5.691386 6.730147 5.636160 5.613641 5.494475 22 C 4.678233 5.831804 4.565757 5.349039 5.188656 23 C 3.384119 4.442264 3.257378 4.204038 4.141311 24 H 2.755495 3.917150 2.534617 4.453488 4.358096 25 H 5.101317 6.366357 4.950543 6.251259 6.016119 26 H 6.689117 7.786805 6.630647 6.651122 6.481409 27 H 6.687475 7.425072 6.711329 5.457858 5.503850 28 H 5.131962 5.476583 5.197997 3.244096 3.615566 29 C 6.163059 4.605270 5.020341 5.940360 6.919257 30 H 6.300999 4.640237 5.168938 6.463366 7.375258 31 H 7.207854 5.666991 6.070355 6.701229 7.729667 32 H 5.917870 4.535780 4.555757 5.990099 6.924446 33 H 5.994630 4.379137 5.447729 4.998892 5.996942 34 H 4.656268 3.486553 4.505976 2.853642 3.913331 16 17 18 19 20 16 H 0.000000 17 H 1.770051 0.000000 18 C 3.328683 4.043447 0.000000 19 C 3.333898 4.580723 1.408651 0.000000 20 C 4.595614 5.911237 2.447604 1.395107 0.000000 21 C 5.595179 6.676693 2.830818 2.417115 1.396558 22 C 5.601447 6.335027 2.446398 2.782701 2.413018 23 C 4.618176 5.113144 1.406635 2.403598 2.784604 24 H 5.080918 5.210417 2.163865 3.397365 3.872038 25 H 6.593096 7.194863 3.426176 3.870002 3.400290 26 H 6.582664 7.725046 3.917888 3.403445 2.158294 27 H 5.019008 6.520776 3.427920 2.155047 1.087289 28 H 2.738069 4.229290 2.167180 1.088963 2.141089 29 C 6.241802 5.640507 6.354802 7.013878 8.207455 30 H 6.896900 6.049077 7.005252 7.803244 9.013451 31 H 6.863551 6.397841 7.129975 7.637182 8.793322 32 H 6.314020 5.873246 5.865573 6.554924 7.651674 33 H 5.228412 4.391558 6.454861 7.017859 8.358145 34 H 2.987835 2.429710 4.608754 5.049668 6.429453 21 22 23 24 25 21 C 0.000000 22 C 1.395127 0.000000 23 C 2.418416 1.396882 0.000000 24 H 3.394600 2.142887 1.087627 0.000000 25 H 2.156104 1.087318 2.155790 2.460581 0.000000 26 H 1.087070 2.157352 3.404927 4.290529 2.486861 27 H 2.157368 3.400034 3.871878 4.959326 4.301201 28 H 3.394267 3.871452 3.398537 4.310908 4.958768 29 C 8.783265 8.283775 7.100722 6.950284 8.963976 30 H 9.500055 8.874952 7.641471 7.347448 9.480263 31 H 9.449654 9.061845 7.941746 7.876623 9.775359 32 H 8.118468 7.587615 6.478357 6.320465 8.211498 33 H 9.132215 8.726896 7.449786 7.379026 9.529239 34 H 7.300601 7.019836 5.778549 5.897335 7.919736 26 27 28 29 30 26 H 0.000000 27 H 2.487743 0.000000 28 H 4.289689 2.458799 0.000000 29 C 9.773720 8.838348 6.790469 0.000000 30 H 10.503625 9.710789 7.646391 1.098792 0.000000 31 H 10.408099 9.328385 7.316738 1.099338 1.757483 32 H 9.070310 8.317139 6.460860 1.088752 1.768241 33 H 10.182556 8.921008 6.575730 2.175100 2.484584 34 H 8.358812 6.969566 4.541079 3.505070 4.111822 31 32 33 34 31 H 0.000000 32 H 1.768371 0.000000 33 H 2.542877 3.103257 0.000000 34 H 4.087726 3.906294 2.245785 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1315364 0.3123107 0.2989612 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.4725569502 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.004331 0.004242 -0.003298 Rot= 1.000000 -0.000355 0.000249 -0.000256 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) = -796.933800459 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 -0.003062575 -0.000159812 0.002514681 2 6 0.004763230 0.001006017 -0.003852440 3 6 -0.001029199 -0.004041503 0.000052208 4 1 -0.000642661 0.003216242 0.001351046 5 6 -0.000065633 -0.000007121 0.000050008 6 1 -0.000038202 -0.000032033 -0.000089732 7 1 0.000011375 -0.000030075 -0.000017511 8 1 0.000021018 0.000014747 0.000052916 9 14 -0.000005540 -0.000007357 0.000017029 10 6 0.000007177 -0.000027159 0.000010466 11 1 0.000003506 -0.000004268 -0.000018077 12 1 0.000002942 -0.000011065 -0.000001105 13 1 -0.000010764 -0.000002749 0.000000656 14 6 -0.000033270 0.000015937 0.000014051 15 1 0.000011662 -0.000004301 -0.000012889 16 1 0.000012152 0.000005373 -0.000008730 17 1 0.000026355 0.000000061 -0.000025878 18 6 0.000000296 -0.000027364 0.000012883 19 6 0.000014251 0.000016915 0.000007153 20 6 -0.000024787 0.000029147 -0.000032805 21 6 -0.000011392 -0.000038588 0.000000867 22 6 0.000025148 0.000022806 0.000019343 23 6 -0.000027005 0.000005786 -0.000012752 24 1 0.000015183 0.000002336 -0.000023387 25 1 0.000004921 0.000002871 -0.000004875 26 1 0.000006599 0.000009440 -0.000003303 27 1 0.000003482 -0.000000416 0.000002566 28 1 -0.000002941 -0.000001013 -0.000022332 29 6 0.000064958 0.000112632 -0.000012481 30 1 0.000020280 -0.000018385 0.000043289 31 1 0.000010929 -0.000001069 0.000004639 32 1 0.000062303 -0.000042168 0.000058488 33 1 0.000012188 0.000029703 -0.000013436 34 1 -0.000145987 -0.000033568 -0.000060555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763230 RMS 0.000909330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714655 RMS 0.000333862 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= -1.93D-04 DEPred=-2.05D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.2495D+00 6.1317D-01 Trust test= 9.43D-01 RLast= 2.04D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00097 0.00110 0.00132 0.00160 Eigenvalues --- 0.00357 0.01137 0.01363 0.01862 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02218 0.02235 Eigenvalues --- 0.02313 0.02456 0.02515 0.02859 0.03034 Eigenvalues --- 0.03135 0.03572 0.04175 0.04632 0.04988 Eigenvalues --- 0.05259 0.05319 0.05486 0.05595 0.05641 Eigenvalues --- 0.06952 0.07029 0.08609 0.09573 0.11923 Eigenvalues --- 0.12961 0.13033 0.13805 0.13903 0.14790 Eigenvalues --- 0.15133 0.15681 0.15851 0.15943 0.15986 Eigenvalues --- 0.16006 0.16012 0.16038 0.16107 0.16164 Eigenvalues --- 0.16415 0.16514 0.16757 0.16972 0.17343 Eigenvalues --- 0.18453 0.18821 0.19793 0.20062 0.20132 Eigenvalues --- 0.20303 0.21982 0.22015 0.23328 0.28155 Eigenvalues --- 0.30506 0.33343 0.33805 0.33820 0.33879 Eigenvalues --- 0.34016 0.34038 0.34083 0.34102 0.34133 Eigenvalues --- 0.34223 0.34284 0.34521 0.34608 0.34731 Eigenvalues --- 0.34745 0.35015 0.35095 0.35127 0.35129 Eigenvalues --- 0.35153 0.35159 0.41337 0.41404 0.44007 Eigenvalues --- 0.45577 0.46044 0.46393 0.47789 0.63249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.64291873D-06 EMin= 8.49837741D-04 Quartic linear search produced a step of -0.02750. Iteration 1 RMS(Cart)= 0.00567200 RMS(Int)= 0.00002543 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53802 -0.00017 0.00000 -0.00014 -0.00014 2.53788 R2 2.84503 -0.00008 -0.00001 -0.00017 -0.00018 2.84485 R3 2.06338 0.00002 0.00000 0.00004 0.00005 2.06342 R4 2.86012 0.00005 0.00008 0.00036 0.00044 2.86056 R5 2.06380 -0.00001 -0.00001 -0.00006 -0.00006 2.06374 R6 2.08755 0.00001 0.00001 0.00001 0.00002 2.08757 R7 2.91279 0.00004 0.00005 -0.00018 -0.00013 2.91265 R8 3.64163 -0.00008 -0.00003 -0.00005 -0.00009 3.64154 R9 2.07065 0.00007 -0.00001 0.00008 0.00007 2.07072 R10 2.07091 -0.00001 0.00000 -0.00004 -0.00004 2.07087 R11 2.07060 -0.00001 0.00000 0.00006 0.00006 2.07066 R12 3.57580 0.00000 0.00000 -0.00003 -0.00003 3.57577 R13 3.58378 0.00003 0.00002 0.00014 0.00015 3.58394 R14 3.58247 -0.00003 0.00000 -0.00017 -0.00017 3.58230 R15 2.07177 -0.00002 0.00000 -0.00004 -0.00004 2.07173 R16 2.07191 0.00000 0.00000 -0.00001 -0.00001 2.07190 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07208 -0.00001 0.00000 -0.00004 -0.00004 2.07204 R19 2.07233 0.00002 0.00000 0.00005 0.00005 2.07238 R20 2.07114 -0.00001 0.00000 -0.00004 -0.00004 2.07110 R21 2.66196 0.00000 0.00000 0.00004 0.00004 2.66200 R22 2.65816 -0.00003 0.00000 -0.00009 -0.00010 2.65806 R23 2.63637 -0.00003 0.00000 -0.00006 -0.00006 2.63631 R24 2.05784 0.00002 0.00000 0.00004 0.00004 2.05789 R25 2.63911 0.00002 0.00000 0.00005 0.00006 2.63917 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63641 -0.00001 0.00000 -0.00003 -0.00004 2.63637 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63972 0.00002 0.00000 0.00004 0.00005 2.63977 R30 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05532 -0.00002 0.00000 -0.00004 -0.00004 2.05528 R32 2.07642 -0.00001 0.00000 0.00008 0.00008 2.07649 R33 2.07745 0.00000 0.00000 -0.00004 -0.00003 2.07741 R34 2.05744 0.00009 0.00000 0.00000 0.00000 2.05745 A1 2.30791 -0.00032 -0.00001 -0.00043 -0.00044 2.30746 A2 2.00701 0.00013 0.00000 0.00016 0.00017 2.00718 A3 1.96813 0.00019 0.00001 0.00030 0.00031 1.96844 A4 2.34043 -0.00041 -0.00007 -0.00093 -0.00100 2.33942 A5 1.98649 0.00016 0.00000 -0.00042 -0.00042 1.98607 A6 1.95257 0.00034 0.00014 0.00161 0.00175 1.95432 A7 1.84666 0.00004 0.00011 0.00128 0.00141 1.84807 A8 2.05481 0.00013 0.00014 -0.00007 0.00008 2.05489 A9 1.92517 -0.00027 -0.00024 -0.00044 -0.00067 1.92449 A10 1.84851 0.00094 0.00080 -0.00034 0.00046 1.84897 A11 1.84327 -0.00105 -0.00087 -0.00048 -0.00135 1.84193 A12 1.92984 0.00011 -0.00003 0.00005 0.00002 1.92986 A13 1.95172 -0.00005 0.00005 0.00008 0.00014 1.95186 A14 1.92487 0.00005 0.00006 0.00008 0.00013 1.92500 A15 1.95484 0.00000 -0.00008 0.00010 0.00002 1.95486 A16 1.87049 0.00001 -0.00008 -0.00003 -0.00011 1.87038 A17 1.88213 0.00001 0.00001 -0.00008 -0.00008 1.88206 A18 1.87607 -0.00003 0.00004 -0.00016 -0.00012 1.87595 A19 1.91650 -0.00001 0.00001 0.00012 0.00014 1.91664 A20 1.92793 -0.00002 0.00001 -0.00067 -0.00066 1.92727 A21 1.89230 -0.00001 -0.00002 -0.00020 -0.00023 1.89208 A22 1.90756 0.00004 0.00003 0.00080 0.00083 1.90839 A23 1.92671 0.00002 0.00000 0.00036 0.00037 1.92707 A24 1.89274 -0.00001 -0.00003 -0.00043 -0.00046 1.89228 A25 1.94741 -0.00001 0.00001 0.00003 0.00005 1.94745 A26 1.91741 -0.00001 0.00002 -0.00004 -0.00002 1.91739 A27 1.96166 0.00002 -0.00003 0.00001 -0.00001 1.96165 A28 1.87957 0.00000 -0.00001 0.00004 0.00004 1.87960 A29 1.88089 0.00000 0.00001 0.00008 0.00009 1.88098 A30 1.87351 -0.00001 -0.00001 -0.00013 -0.00014 1.87337 A31 1.92325 0.00001 0.00000 0.00017 0.00017 1.92342 A32 1.95533 -0.00001 -0.00003 -0.00057 -0.00059 1.95474 A33 1.95144 0.00002 0.00005 0.00057 0.00062 1.95206 A34 1.87390 -0.00001 0.00000 -0.00010 -0.00010 1.87379 A35 1.87735 0.00001 -0.00001 0.00015 0.00014 1.87749 A36 1.87903 -0.00001 -0.00001 -0.00023 -0.00024 1.87879 A37 2.10100 -0.00006 -0.00001 -0.00026 -0.00027 2.10073 A38 2.13583 0.00003 0.00001 0.00018 0.00019 2.13602 A39 2.04635 0.00002 0.00000 0.00008 0.00008 2.04643 A40 2.12251 -0.00001 0.00000 -0.00005 -0.00005 2.12247 A41 2.09160 0.00000 0.00000 0.00002 0.00002 2.09162 A42 2.06907 0.00001 0.00000 0.00003 0.00003 2.06910 A43 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09361 A44 2.09395 0.00001 0.00000 0.00002 0.00003 2.09397 A45 2.09561 -0.00001 0.00000 -0.00001 -0.00002 2.09560 A46 2.08775 0.00001 0.00000 0.00003 0.00003 2.08778 A47 2.09743 -0.00001 0.00000 -0.00004 -0.00004 2.09739 A48 2.09800 0.00000 0.00000 0.00001 0.00001 2.09801 A49 2.09506 -0.00001 0.00000 -0.00002 -0.00002 2.09504 A50 2.09561 0.00000 0.00000 0.00002 0.00002 2.09564 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12107 -0.00001 0.00000 -0.00003 -0.00004 2.12103 A53 2.09095 -0.00001 0.00000 -0.00010 -0.00010 2.09085 A54 2.07117 0.00002 0.00000 0.00013 0.00013 2.07130 A55 1.92282 0.00003 0.00003 0.00040 0.00042 1.92324 A56 1.92439 0.00000 -0.00002 -0.00028 -0.00030 1.92409 A57 1.99303 -0.00002 0.00000 0.00022 0.00022 1.99324 A58 1.85304 0.00001 0.00000 0.00000 0.00000 1.85305 A59 1.88258 -0.00001 0.00000 -0.00024 -0.00024 1.88234 A60 1.88209 -0.00001 -0.00001 -0.00011 -0.00012 1.88197 D1 0.08209 -0.00079 -0.00073 -0.00485 -0.00558 0.07650 D2 3.12136 0.00066 0.00041 -0.00125 -0.00085 3.12052 D3 -3.07891 -0.00076 -0.00059 -0.00287 -0.00346 -3.08237 D4 -0.03963 0.00069 0.00054 0.00073 0.00127 -0.03836 D5 2.18326 -0.00001 0.00037 -0.00686 -0.00649 2.17677 D6 -2.06028 0.00002 0.00038 -0.00678 -0.00641 -2.06669 D7 0.06177 -0.00001 0.00035 -0.00699 -0.00664 0.05512 D8 -0.93926 -0.00005 0.00023 -0.00881 -0.00857 -0.94784 D9 1.10038 -0.00001 0.00024 -0.00873 -0.00849 1.09189 D10 -3.06076 -0.00004 0.00021 -0.00894 -0.00873 -3.06949 D11 1.91987 0.00271 0.00000 0.00000 0.00000 1.91986 D12 -0.14104 0.00141 -0.00120 -0.00049 -0.00169 -0.14274 D13 -2.37777 0.00139 -0.00106 -0.00009 -0.00115 -2.37892 D14 -1.12087 0.00129 -0.00112 -0.00346 -0.00458 -1.12545 D15 3.10141 -0.00002 -0.00232 -0.00395 -0.00627 3.09513 D16 0.86468 -0.00003 -0.00218 -0.00355 -0.00573 0.85895 D17 1.07150 0.00029 0.00154 -0.00403 -0.00249 1.06901 D18 -3.13212 0.00031 0.00151 -0.00397 -0.00246 -3.13458 D19 -1.04351 0.00031 0.00155 -0.00406 -0.00251 -1.04602 D20 -0.98842 -0.00055 0.00070 -0.00539 -0.00469 -0.99311 D21 1.09113 -0.00053 0.00067 -0.00532 -0.00465 1.08648 D22 -3.10344 -0.00053 0.00071 -0.00541 -0.00470 -3.10814 D23 -2.97717 0.00013 0.00130 -0.00467 -0.00337 -2.98054 D24 -0.89762 0.00014 0.00127 -0.00460 -0.00333 -0.90095 D25 1.19100 0.00014 0.00131 -0.00469 -0.00338 1.18761 D26 1.22181 0.00023 0.00016 -0.00361 -0.00345 1.21836 D27 -0.88331 0.00021 0.00011 -0.00426 -0.00415 -0.88745 D28 -2.95503 0.00024 0.00016 -0.00322 -0.00306 -2.95809 D29 -3.07367 -0.00040 -0.00026 -0.00257 -0.00284 -3.07651 D30 1.10440 -0.00042 -0.00032 -0.00322 -0.00354 1.10086 D31 -0.96732 -0.00039 -0.00027 -0.00218 -0.00245 -0.96977 D32 -1.08161 0.00018 0.00019 -0.00320 -0.00301 -1.08463 D33 3.09646 0.00016 0.00013 -0.00384 -0.00371 3.09275 D34 1.02474 0.00019 0.00018 -0.00281 -0.00262 1.02211 D35 -3.09158 0.00001 -0.00016 0.00310 0.00294 -3.08864 D36 -1.00835 0.00001 -0.00015 0.00315 0.00300 -1.00535 D37 1.07644 0.00000 -0.00016 0.00297 0.00280 1.07924 D38 -0.97419 0.00000 -0.00012 0.00286 0.00273 -0.97146 D39 1.10904 -0.00001 -0.00011 0.00290 0.00279 1.11184 D40 -3.08936 -0.00001 -0.00012 0.00272 0.00260 -3.08676 D41 1.10618 0.00001 -0.00014 0.00305 0.00290 1.10908 D42 -3.09377 0.00001 -0.00013 0.00309 0.00296 -3.09081 D43 -1.00899 0.00001 -0.00014 0.00291 0.00277 -1.00622 D44 -3.05151 0.00001 0.00011 -0.00266 -0.00255 -3.05406 D45 -0.96640 0.00001 0.00009 -0.00305 -0.00296 -0.96936 D46 1.14476 -0.00001 0.00009 -0.00334 -0.00325 1.14151 D47 1.12123 0.00002 0.00007 -0.00291 -0.00284 1.11839 D48 -3.07685 0.00001 0.00005 -0.00329 -0.00324 -3.08009 D49 -0.96569 0.00000 0.00005 -0.00358 -0.00354 -0.96922 D50 -0.98005 -0.00002 0.00007 -0.00356 -0.00350 -0.98355 D51 1.10506 -0.00003 0.00005 -0.00395 -0.00390 1.10116 D52 -3.06697 -0.00004 0.00005 -0.00424 -0.00419 -3.07116 D53 1.13753 -0.00001 0.00008 -0.00122 -0.00114 1.13639 D54 -2.00244 -0.00001 0.00009 -0.00105 -0.00096 -2.00340 D55 -3.04565 -0.00002 0.00009 -0.00098 -0.00089 -3.04654 D56 0.09757 -0.00002 0.00009 -0.00080 -0.00071 0.09686 D57 -0.95631 0.00003 0.00011 -0.00005 0.00005 -0.95626 D58 2.18691 0.00003 0.00011 0.00012 0.00023 2.18714 D59 -3.13967 0.00001 0.00001 0.00035 0.00036 -3.13932 D60 0.00456 0.00000 0.00001 0.00011 0.00011 0.00467 D61 0.00037 0.00000 0.00001 0.00018 0.00019 0.00056 D62 -3.13858 0.00000 0.00001 -0.00006 -0.00006 -3.13864 D63 3.14076 0.00000 -0.00001 -0.00028 -0.00029 3.14047 D64 -0.00362 0.00000 0.00000 0.00000 -0.00001 -0.00363 D65 0.00074 0.00000 -0.00001 -0.00011 -0.00012 0.00062 D66 3.13955 0.00000 0.00000 0.00017 0.00017 3.13971 D67 -0.00090 0.00000 0.00000 0.00002 0.00002 -0.00088 D68 -3.14095 -0.00001 -0.00001 -0.00023 -0.00024 -3.14119 D69 3.13809 0.00001 0.00000 0.00025 0.00026 3.13835 D70 -0.00196 0.00000 0.00000 0.00001 0.00000 -0.00196 D71 0.00030 -0.00001 -0.00001 -0.00029 -0.00030 0.00000 D72 -3.14065 0.00000 0.00000 -0.00004 -0.00004 -3.14070 D73 3.14035 0.00000 0.00000 -0.00004 -0.00004 3.14031 D74 -0.00060 0.00001 0.00001 0.00021 0.00021 -0.00039 D75 0.00080 0.00001 0.00001 0.00036 0.00037 0.00116 D76 -3.14035 0.00000 0.00000 0.00012 0.00012 -3.14023 D77 -3.14144 0.00000 0.00000 0.00011 0.00011 -3.14133 D78 0.00060 0.00000 0.00000 -0.00013 -0.00013 0.00047 D79 -0.00134 0.00000 0.00000 -0.00016 -0.00016 -0.00150 D80 -3.14017 -0.00001 -0.00001 -0.00043 -0.00044 -3.14061 D81 3.13981 0.00000 0.00000 0.00008 0.00009 3.13990 D82 0.00098 0.00000 0.00000 -0.00019 -0.00019 0.00078 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.036601 0.001800 NO RMS Displacement 0.005671 0.001200 NO Predicted change in Energy=-2.951070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094913 0.101470 -0.159391 2 6 0 0.758921 0.902131 0.690106 3 6 0 1.721824 0.656967 1.832091 4 1 0 2.707546 1.007070 1.476940 5 6 0 1.930931 -0.798505 2.294166 6 1 0 2.338361 -1.425765 1.493373 7 1 0 2.642439 -0.834436 3.126854 8 1 0 0.997704 -1.258040 2.638507 9 14 0 1.282017 1.786467 3.330159 10 6 0 -0.344627 1.214140 4.109232 11 1 0 -0.650227 1.870326 4.932594 12 1 0 -1.142870 1.228576 3.357765 13 1 0 -0.283253 0.192386 4.500889 14 6 0 1.110119 3.590486 2.770853 15 1 0 0.948323 4.241963 3.637836 16 1 0 2.009784 3.948425 2.255942 17 1 0 0.261484 3.727568 2.091002 18 6 0 2.692353 1.682542 4.592589 19 6 0 3.974921 2.166856 4.268842 20 6 0 5.032037 2.101013 5.176808 21 6 0 4.830839 1.545428 6.442232 22 6 0 3.570129 1.059129 6.789291 23 6 0 2.517683 1.127861 5.873331 24 1 0 1.543876 0.743030 6.167422 25 1 0 3.404990 0.626256 7.772958 26 1 0 5.651874 1.493107 7.152788 27 1 0 6.011291 2.483298 4.899106 28 1 0 4.156543 2.607399 3.289645 29 6 0 -0.018358 -1.396451 -0.257952 30 1 0 -1.074492 -1.699125 -0.237852 31 1 0 0.381963 -1.745654 -1.220399 32 1 0 0.498633 -1.936255 0.533703 33 1 0 -0.490098 0.620792 -0.921198 34 1 0 0.647015 1.966188 0.471226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342986 0.000000 3 C 2.630859 1.513743 0.000000 4 H 3.213027 2.104105 1.104696 0.000000 5 C 3.193879 2.615106 1.541310 2.128636 0.000000 6 H 3.177599 2.925572 2.198322 2.460742 1.095776 7 H 4.262068 3.535682 2.179043 2.473378 1.095858 8 H 3.239063 2.918839 2.200433 3.066516 1.095744 9 Si 4.052825 2.832941 1.927021 2.464551 2.859450 10 C 4.433099 3.606326 3.125065 4.035789 3.538837 11 H 5.441728 4.574036 4.088029 4.895038 4.554814 12 H 3.895235 3.292381 3.295586 4.290952 3.832564 13 H 4.676482 4.013967 3.370260 4.330457 3.279345 14 C 4.667998 3.417616 3.140222 3.301518 4.490457 15 H 5.682511 4.458639 4.087935 4.269528 5.308228 16 H 4.929465 3.646423 3.331106 3.121744 4.747739 17 H 4.270902 3.192654 3.410017 3.709636 4.828422 18 C 5.641613 4.424542 3.100657 3.188065 3.466714 19 C 6.239353 4.974890 3.646089 3.278118 4.107384 20 C 7.539787 6.310890 4.922388 4.504330 5.131636 21 C 8.251996 7.076814 5.631051 5.427000 5.577628 22 C 7.828054 6.717707 5.305826 5.382177 5.132633 23 C 6.581568 5.478140 4.145691 4.402146 4.106773 24 H 6.522243 5.535562 4.339834 4.839882 4.186675 25 H 8.611282 7.566015 6.174778 6.345967 5.849782 26 H 9.288942 8.127515 6.667401 6.412531 6.534762 27 H 8.140333 6.913982 5.580465 4.980482 5.848528 28 H 5.888325 4.605364 3.443328 2.818962 4.188617 29 C 1.505427 2.605083 3.407791 4.027073 3.266584 30 H 2.148442 3.314972 4.201811 4.956593 4.031724 31 H 2.149420 3.286776 4.109199 4.501274 3.955827 32 H 2.189907 2.854584 3.147508 3.798968 2.538737 33 H 1.091917 2.058034 3.531927 4.015620 4.267828 34 H 2.044424 1.092085 2.172839 2.485389 3.551772 6 7 8 9 10 6 H 0.000000 7 H 1.763631 0.000000 8 H 1.771109 1.767224 0.000000 9 Si 3.848127 2.959935 3.135003 0.000000 10 C 4.583693 3.752905 3.174359 1.892216 0.000000 11 H 5.623532 4.627968 4.214877 2.511652 1.096311 12 H 4.758198 4.317164 3.358965 2.488389 1.096404 13 H 4.305395 3.391462 2.685713 2.522256 1.095967 14 C 5.320085 4.696241 4.851635 1.896538 3.091046 15 H 6.217240 5.375962 5.590271 2.497094 3.325906 16 H 5.437958 4.902499 5.317700 2.521437 4.056383 17 H 5.588150 5.249173 5.069326 2.518902 3.279930 18 C 4.403637 2.913082 3.916286 1.895674 3.110672 19 C 4.825814 3.476693 4.822004 2.877074 4.426244 20 C 5.767300 4.304573 5.831128 4.191862 5.552907 21 C 6.287419 4.630828 6.084462 4.726229 5.686659 22 C 5.978185 4.226067 5.405151 4.210709 4.746795 23 C 5.073184 3.377767 4.297319 2.903164 3.363378 24 H 5.213598 3.597261 4.093388 3.034368 2.832761 25 H 6.691911 4.929643 5.975633 5.058811 5.275237 26 H 7.178312 5.539160 7.043355 5.813279 6.730460 27 H 6.353755 5.049494 6.651614 5.031222 6.529345 28 H 4.774808 3.763673 5.034269 2.989728 4.782617 29 C 2.936345 4.341960 3.072623 4.969556 5.098424 30 H 3.836591 5.087682 3.572393 5.516628 5.283649 31 H 3.360712 4.983843 3.938028 5.830400 6.139485 32 H 2.136859 3.540388 2.266991 4.721495 4.839471 33 H 4.244847 5.321391 4.291277 4.751129 5.067390 34 H 3.925657 4.344834 3.900736 2.934114 3.844999 11 12 13 14 15 11 H 0.000000 12 H 1.770488 0.000000 13 H 1.771023 1.766172 0.000000 14 C 3.275805 3.316481 4.059753 0.000000 15 H 3.139495 3.678591 4.319805 1.096476 0.000000 16 H 4.307972 4.307066 4.940206 1.096654 1.767058 17 H 3.514998 3.133984 4.312981 1.095979 1.768911 18 C 3.365072 4.054603 3.329145 3.076107 3.240962 19 C 4.681932 5.282254 4.699407 3.532390 3.723511 20 C 5.692186 6.496117 5.687885 4.836175 4.860949 21 C 5.694440 6.730492 5.635022 5.612935 5.496351 22 C 4.681534 5.832361 4.564711 5.348575 5.189987 23 C 3.387018 4.442732 3.256372 4.203704 4.142217 24 H 2.758565 3.917720 2.533563 4.453407 4.358443 25 H 5.104915 6.367083 4.949527 6.250932 6.017291 26 H 6.692386 7.787216 6.629494 6.650406 6.483402 27 H 6.689744 7.425097 6.710301 5.456813 5.506119 28 H 5.132991 5.476274 5.197229 3.242886 3.617419 29 C 6.165457 4.607462 5.024056 5.942783 6.921225 30 H 6.297181 4.637302 5.163287 6.465664 7.376263 31 H 7.211107 5.668399 6.077142 6.703335 7.731415 32 H 5.929602 4.548188 4.569576 5.993632 6.928798 33 H 5.987809 4.370930 5.442916 5.001102 5.997226 34 H 4.647132 3.475610 4.499995 2.853261 3.911184 16 17 18 19 20 16 H 0.000000 17 H 1.769897 0.000000 18 C 3.325664 4.043413 0.000000 19 C 3.329792 4.579129 1.408671 0.000000 20 C 4.591122 5.909827 2.447560 1.395074 0.000000 21 C 5.590865 6.676372 2.830742 2.417105 1.396587 22 C 5.597674 6.335741 2.446351 2.782729 2.413048 23 C 4.615089 5.114188 1.406585 2.403630 2.784626 24 H 5.078513 5.212408 2.163742 3.397332 3.872041 25 H 6.589452 7.196137 3.426126 3.870026 3.400322 26 H 6.578185 7.724688 3.917815 3.403419 2.158297 27 H 5.014476 6.518737 3.427902 2.155034 1.087289 28 H 2.734131 4.226466 2.167228 1.088986 2.141097 29 C 6.245056 5.643710 6.352629 7.009657 8.202156 30 H 6.901201 6.054534 6.996996 7.794399 9.002737 31 H 6.867116 6.398129 7.133110 7.638642 8.794561 32 H 6.314994 5.878802 5.863672 6.547622 7.642625 33 H 5.236102 4.392070 6.454235 7.018776 8.358870 34 H 2.995265 2.423792 4.609718 5.053426 6.433436 21 22 23 24 25 21 C 0.000000 22 C 1.395108 0.000000 23 C 2.418408 1.396907 0.000000 24 H 3.394626 2.142975 1.087605 0.000000 25 H 2.156097 1.087314 2.155807 2.460717 0.000000 26 H 1.087073 2.157344 3.404933 4.290596 2.486872 27 H 2.157384 3.400048 3.871900 4.959329 4.301213 28 H 3.394298 3.871504 3.398577 4.310858 4.958816 29 C 8.778486 8.280745 7.099034 6.950063 8.961371 30 H 9.488075 8.863476 7.631653 7.338085 9.468169 31 H 9.451965 9.065669 7.946031 7.881845 9.779833 32 H 8.111771 7.585433 6.478966 6.325337 8.210980 33 H 9.131671 8.725206 7.447784 7.375671 9.526809 34 H 7.303036 7.020349 5.777970 5.894669 7.919416 26 27 28 29 30 26 H 0.000000 27 H 2.487718 0.000000 28 H 4.289701 2.458832 0.000000 29 C 9.768324 8.832007 6.785725 0.000000 30 H 10.490753 9.699964 7.638921 1.098833 0.000000 31 H 10.410178 9.328543 7.316900 1.099320 1.757505 32 H 9.062489 8.305335 6.451381 1.088754 1.768120 33 H 10.182044 8.922607 6.577924 2.175248 2.488070 34 H 8.361561 6.974882 4.546585 3.504535 4.111070 31 32 33 34 31 H 0.000000 32 H 1.768280 0.000000 33 H 2.539701 3.103678 0.000000 34 H 4.087741 3.905763 2.245431 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1306649 0.3125308 0.2990407 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5439763363 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000909 0.000501 -0.000098 Rot= 1.000000 0.000026 0.000035 0.000127 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) = -796.933803088 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 -0.002920569 -0.000217744 0.002390647 2 6 0.004615895 0.000918080 -0.003631599 3 6 -0.001024576 -0.003833208 0.000010968 4 1 -0.000659880 0.003143409 0.001238375 5 6 -0.000005104 -0.000069107 0.000009062 6 1 0.000017715 0.000016247 -0.000003133 7 1 -0.000001554 0.000013098 -0.000003764 8 1 -0.000001321 -0.000002982 -0.000007835 9 14 -0.000001824 0.000011318 -0.000004268 10 6 0.000003459 -0.000005992 -0.000000048 11 1 -0.000001719 -0.000006214 0.000000328 12 1 0.000002750 -0.000001078 -0.000003643 13 1 0.000000603 -0.000003200 0.000002012 14 6 -0.000016446 0.000002861 0.000007388 15 1 -0.000000501 0.000002010 -0.000004326 16 1 0.000003770 -0.000003559 -0.000001664 17 1 -0.000003601 -0.000000831 -0.000002817 18 6 0.000010148 -0.000004540 0.000005319 19 6 0.000006387 0.000008868 -0.000001625 20 6 -0.000008610 0.000002747 -0.000015267 21 6 -0.000004436 0.000001871 0.000002515 22 6 0.000006723 0.000002938 0.000005146 23 6 -0.000001452 -0.000003052 -0.000005373 24 1 0.000003741 0.000004235 -0.000002630 25 1 0.000006024 0.000002354 -0.000001787 26 1 0.000004667 0.000006465 -0.000003734 27 1 0.000002776 0.000003538 0.000004077 28 1 -0.000006436 -0.000001034 -0.000002770 29 6 -0.000029579 0.000023730 -0.000016960 30 1 0.000009769 -0.000004532 0.000009044 31 1 0.000009235 0.000008530 0.000005591 32 1 0.000000001 -0.000003795 0.000023939 33 1 -0.000001316 0.000003158 0.000002070 34 1 -0.000014738 -0.000014589 -0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615895 RMS 0.000870171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002699492 RMS 0.000326266 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= -2.63D-06 DEPred=-2.95D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 1.2495D+00 8.9805D-02 Trust test= 8.91D-01 RLast= 2.99D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.00097 0.00111 0.00136 0.00163 Eigenvalues --- 0.00363 0.01227 0.01361 0.01872 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02217 0.02234 Eigenvalues --- 0.02313 0.02457 0.02529 0.02895 0.02992 Eigenvalues --- 0.03140 0.03575 0.04169 0.04632 0.04988 Eigenvalues --- 0.05257 0.05320 0.05488 0.05604 0.05641 Eigenvalues --- 0.06945 0.07023 0.08608 0.09576 0.11913 Eigenvalues --- 0.12958 0.13035 0.13783 0.13924 0.14748 Eigenvalues --- 0.15098 0.15672 0.15794 0.15942 0.15984 Eigenvalues --- 0.16006 0.16012 0.16038 0.16098 0.16128 Eigenvalues --- 0.16393 0.16463 0.16734 0.16909 0.17356 Eigenvalues --- 0.18485 0.18775 0.19794 0.20062 0.20143 Eigenvalues --- 0.20306 0.21982 0.22014 0.23323 0.28056 Eigenvalues --- 0.30582 0.33220 0.33804 0.33819 0.33859 Eigenvalues --- 0.34016 0.34038 0.34082 0.34102 0.34134 Eigenvalues --- 0.34223 0.34281 0.34523 0.34620 0.34731 Eigenvalues --- 0.34742 0.35014 0.35096 0.35127 0.35129 Eigenvalues --- 0.35152 0.35159 0.41332 0.41405 0.44005 Eigenvalues --- 0.45577 0.46016 0.46366 0.46630 0.63089 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.28048081D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89793 0.10207 Iteration 1 RMS(Cart)= 0.00194254 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 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 2.53788 0.00003 0.00001 0.00004 0.00005 2.53793 R2 2.84485 -0.00003 0.00002 -0.00010 -0.00009 2.84476 R3 2.06342 0.00000 0.00000 0.00001 0.00000 2.06342 R4 2.86056 -0.00002 -0.00004 0.00001 -0.00003 2.86053 R5 2.06374 -0.00001 0.00001 -0.00004 -0.00004 2.06370 R6 2.08757 0.00001 0.00000 0.00002 0.00002 2.08759 R7 2.91265 0.00004 0.00001 0.00016 0.00017 2.91283 R8 3.64154 -0.00001 0.00001 -0.00009 -0.00008 3.64146 R9 2.07072 0.00000 -0.00001 0.00002 0.00001 2.07073 R10 2.07087 -0.00001 0.00000 -0.00001 0.00000 2.07087 R11 2.07066 0.00000 -0.00001 -0.00001 -0.00001 2.07064 R12 3.57577 0.00000 0.00000 -0.00002 -0.00002 3.57575 R13 3.58394 0.00000 -0.00002 0.00002 0.00000 3.58394 R14 3.58230 0.00001 0.00002 0.00000 0.00002 3.58232 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R19 2.07238 0.00001 -0.00001 0.00002 0.00002 2.07239 R20 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65806 0.00000 0.00001 -0.00002 -0.00001 2.65805 R23 2.63631 -0.00001 0.00001 -0.00002 -0.00001 2.63630 R24 2.05789 0.00000 0.00000 0.00001 0.00000 2.05789 R25 2.63917 0.00000 -0.00001 0.00001 0.00000 2.63917 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63637 0.00000 0.00000 -0.00001 0.00000 2.63637 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 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05528 0.00000 0.00000 -0.00001 -0.00001 2.05527 R32 2.07649 -0.00001 -0.00001 -0.00002 -0.00003 2.07646 R33 2.07741 0.00000 0.00000 0.00000 0.00000 2.07742 R34 2.05745 0.00002 0.00000 0.00004 0.00004 2.05748 A1 2.30746 -0.00001 0.00005 -0.00014 -0.00010 2.30737 A2 2.00718 0.00000 -0.00002 0.00002 0.00000 2.00718 A3 1.96844 0.00001 -0.00003 0.00012 0.00009 1.96853 A4 2.33942 0.00001 0.00010 -0.00018 -0.00008 2.33934 A5 1.98607 0.00009 0.00004 -0.00006 -0.00002 1.98605 A6 1.95432 0.00000 -0.00018 0.00026 0.00009 1.95440 A7 1.84807 -0.00001 -0.00014 0.00006 -0.00009 1.84798 A8 2.05489 0.00026 -0.00001 -0.00006 -0.00007 2.05482 A9 1.92449 -0.00031 0.00007 0.00028 0.00035 1.92484 A10 1.84897 0.00088 -0.00005 -0.00011 -0.00015 1.84881 A11 1.84193 -0.00097 0.00014 -0.00019 -0.00005 1.84187 A12 1.92986 0.00005 0.00000 -0.00002 -0.00002 1.92984 A13 1.95186 -0.00002 -0.00001 -0.00014 -0.00016 1.95170 A14 1.92500 -0.00001 -0.00001 -0.00004 -0.00006 1.92495 A15 1.95486 0.00001 0.00000 0.00005 0.00005 1.95491 A16 1.87038 0.00001 0.00001 -0.00001 0.00001 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0.00004 0.00003 1.87752 A36 1.87879 0.00000 0.00002 -0.00002 0.00001 1.87880 A37 2.10073 -0.00002 0.00003 -0.00016 -0.00013 2.10060 A38 2.13602 0.00001 -0.00002 0.00013 0.00011 2.13613 A39 2.04643 0.00000 -0.00001 0.00003 0.00002 2.04646 A40 2.12247 0.00000 0.00000 -0.00001 -0.00001 2.12246 A41 2.09162 0.00000 0.00000 -0.00002 -0.00003 2.09159 A42 2.06910 0.00001 0.00000 0.00004 0.00003 2.06913 A43 2.09361 0.00000 0.00000 -0.00001 0.00000 2.09361 A44 2.09397 0.00001 0.00000 0.00004 0.00004 2.09401 A45 2.09560 -0.00001 0.00000 -0.00003 -0.00003 2.09556 A46 2.08778 0.00000 0.00000 0.00002 0.00001 2.08779 A47 2.09739 0.00000 0.00000 -0.00003 -0.00002 2.09737 A48 2.09801 0.00000 0.00000 0.00001 0.00001 2.09802 A49 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09504 A50 2.09564 0.00000 0.00000 -0.00002 -0.00002 2.09562 A51 2.09251 0.00000 0.00000 0.00003 0.00003 2.09253 A52 2.12103 0.00000 0.00000 -0.00002 -0.00001 2.12102 A53 2.09085 0.00000 0.00001 -0.00003 -0.00002 2.09083 A54 2.07130 0.00000 -0.00001 0.00005 0.00003 2.07133 A55 1.92324 0.00001 -0.00004 0.00000 -0.00004 1.92320 A56 1.92409 -0.00001 0.00003 0.00002 0.00005 1.92414 A57 1.99324 -0.00001 -0.00002 -0.00006 -0.00008 1.99316 A58 1.85305 0.00001 0.00000 0.00010 0.00010 1.85314 A59 1.88234 -0.00001 0.00002 -0.00006 -0.00004 1.88230 A60 1.88197 0.00001 0.00001 0.00002 0.00003 1.88200 D1 0.07650 -0.00068 0.00057 -0.00003 0.00054 0.07705 D2 3.12052 0.00071 0.00009 0.00024 0.00033 3.12084 D3 -3.08237 -0.00068 0.00035 0.00004 0.00040 -3.08197 D4 -0.03836 0.00070 -0.00013 0.00031 0.00018 -0.03818 D5 2.17677 0.00000 0.00066 0.00138 0.00204 2.17882 D6 -2.06669 0.00001 0.00065 0.00151 0.00217 -2.06452 D7 0.05512 0.00000 0.00068 0.00151 0.00219 0.05731 D8 -0.94784 0.00000 0.00087 0.00132 0.00219 -0.94565 D9 1.09189 0.00001 0.00087 0.00145 0.00231 1.09420 D10 -3.06949 0.00001 0.00089 0.00144 0.00233 -3.06715 D11 1.91986 0.00270 0.00000 0.00000 0.00000 1.91986 D12 -0.14274 0.00142 0.00017 0.00014 0.00031 -0.14243 D13 -2.37892 0.00142 0.00012 -0.00005 0.00006 -2.37886 D14 -1.12545 0.00133 0.00047 -0.00025 0.00022 -1.12523 D15 3.09513 0.00005 0.00064 -0.00011 0.00053 3.09566 D16 0.85895 0.00005 0.00058 -0.00030 0.00028 0.85923 D17 1.06901 0.00034 0.00025 0.00036 0.00061 1.06963 D18 -3.13458 0.00033 0.00025 0.00023 0.00048 -3.13410 D19 -1.04602 0.00033 0.00026 0.00028 0.00054 -1.04548 D20 -0.99311 -0.00047 0.00048 0.00040 0.00088 -0.99223 D21 1.08648 -0.00048 0.00047 0.00028 0.00075 1.08723 D22 -3.10814 -0.00047 0.00048 0.00033 0.00081 -3.10733 D23 -2.98054 0.00017 0.00034 0.00069 0.00103 -2.97951 D24 -0.90095 0.00016 0.00034 0.00056 0.00090 -0.90005 D25 1.18761 0.00016 0.00035 0.00061 0.00096 1.18857 D26 1.21836 0.00027 0.00035 0.00166 0.00201 1.22036 D27 -0.88745 0.00027 0.00042 0.00149 0.00191 -0.88555 D28 -2.95809 0.00027 0.00031 0.00162 0.00194 -2.95615 D29 -3.07651 -0.00040 0.00029 0.00175 0.00204 -3.07447 D30 1.10086 -0.00040 0.00036 0.00158 0.00195 1.10281 D31 -0.96977 -0.00039 0.00025 0.00172 0.00197 -0.96780 D32 -1.08463 0.00013 0.00031 0.00152 0.00183 -1.08280 D33 3.09275 0.00013 0.00038 0.00135 0.00173 3.09448 D34 1.02211 0.00014 0.00027 0.00149 0.00176 1.02387 D35 -3.08864 0.00000 -0.00030 0.00007 -0.00023 -3.08887 D36 -1.00535 0.00000 -0.00031 0.00007 -0.00023 -1.00558 D37 1.07924 0.00000 -0.00029 0.00002 -0.00027 1.07897 D38 -0.97146 0.00000 -0.00028 0.00013 -0.00015 -0.97160 D39 1.11184 0.00000 -0.00029 0.00014 -0.00015 1.11169 D40 -3.08676 0.00000 -0.00027 0.00008 -0.00018 -3.08695 D41 1.10908 0.00000 -0.00030 0.00041 0.00011 1.10919 D42 -3.09081 0.00000 -0.00030 0.00041 0.00011 -3.09070 D43 -1.00622 0.00000 -0.00028 0.00035 0.00007 -1.00615 D44 -3.05406 0.00000 0.00026 -0.00014 0.00012 -3.05394 D45 -0.96936 0.00000 0.00030 -0.00017 0.00013 -0.96923 D46 1.14151 0.00000 0.00033 -0.00028 0.00005 1.14156 D47 1.11839 0.00001 0.00029 -0.00014 0.00015 1.11854 D48 -3.08009 0.00001 0.00033 -0.00017 0.00016 -3.07993 D49 -0.96922 0.00000 0.00036 -0.00028 0.00008 -0.96914 D50 -0.98355 0.00000 0.00036 -0.00050 -0.00014 -0.98369 D51 1.10116 -0.00001 0.00040 -0.00053 -0.00013 1.10103 D52 -3.07116 -0.00001 0.00043 -0.00064 -0.00021 -3.07137 D53 1.13639 0.00000 0.00012 -0.00077 -0.00066 1.13573 D54 -2.00340 0.00000 0.00010 -0.00073 -0.00064 -2.00404 D55 -3.04654 -0.00001 0.00009 -0.00098 -0.00089 -3.04743 D56 0.09686 -0.00001 0.00007 -0.00094 -0.00087 0.09599 D57 -0.95626 0.00000 -0.00001 -0.00062 -0.00063 -0.95689 D58 2.18714 0.00000 -0.00002 -0.00058 -0.00061 2.18653 D59 -3.13932 0.00000 -0.00004 0.00006 0.00003 -3.13929 D60 0.00467 0.00000 -0.00001 0.00000 -0.00001 0.00466 D61 0.00056 0.00000 -0.00002 0.00003 0.00001 0.00057 D62 -3.13864 0.00000 0.00001 -0.00004 -0.00003 -3.13867 D63 3.14047 0.00000 0.00003 -0.00004 -0.00001 3.14045 D64 -0.00363 0.00000 0.00000 -0.00007 -0.00007 -0.00370 D65 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D66 3.13971 0.00000 -0.00002 -0.00003 -0.00005 3.13967 D67 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00089 D68 -3.14119 0.00000 0.00002 -0.00002 0.00000 -3.14118 D69 3.13835 0.00000 -0.00003 0.00005 0.00003 3.13838 D70 -0.00196 0.00000 0.00000 0.00004 0.00004 -0.00192 D71 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 D72 -3.14070 0.00000 0.00000 0.00000 0.00001 -3.14069 D73 3.14031 0.00000 0.00000 -0.00002 -0.00002 3.14029 D74 -0.00039 0.00000 -0.00002 0.00002 -0.00001 -0.00040 D75 0.00116 0.00000 -0.00004 0.00006 0.00002 0.00118 D76 -3.14023 0.00000 -0.00001 0.00000 -0.00001 -3.14024 D77 -3.14133 0.00000 -0.00001 0.00002 0.00001 -3.14132 D78 0.00047 0.00000 0.00001 -0.00004 -0.00002 0.00045 D79 -0.00150 0.00000 0.00002 -0.00004 -0.00002 -0.00152 D80 -3.14061 0.00000 0.00004 -0.00001 0.00003 -3.14058 D81 3.13990 0.00000 -0.00001 0.00002 0.00001 3.13990 D82 0.00078 0.00000 0.00002 0.00004 0.00006 0.00084 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008287 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-1.304290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096740 0.102476 -0.160563 2 6 0 0.760455 0.902573 0.689740 3 6 0 1.721651 0.656441 1.832932 4 1 0 2.708147 1.005568 1.478941 5 6 0 1.928948 -0.799403 2.294955 6 1 0 2.337497 -1.426533 1.494621 7 1 0 2.638955 -0.836019 3.128891 8 1 0 0.994818 -1.258465 2.637449 9 14 0 1.281551 1.786031 3.330789 10 6 0 -0.344717 1.212957 4.110076 11 1 0 -0.650578 1.868903 4.933528 12 1 0 -1.143035 1.227098 3.358677 13 1 0 -0.282779 0.191196 4.501624 14 6 0 1.108870 3.589917 2.771290 15 1 0 0.947017 4.241543 3.638145 16 1 0 2.008327 3.948054 2.256135 17 1 0 0.260063 3.726525 2.091549 18 6 0 2.692344 1.682583 4.592764 19 6 0 3.974805 2.166565 4.268110 20 6 0 5.032353 2.101104 5.175593 21 6 0 4.831698 1.546258 6.441429 22 6 0 3.571101 1.060316 6.789390 23 6 0 2.518214 1.128646 5.873895 24 1 0 1.544485 0.744147 6.168659 25 1 0 3.406420 0.628018 7.773385 26 1 0 5.653084 1.494250 7.151605 27 1 0 6.011530 2.483109 4.897236 28 1 0 4.155976 2.606501 3.288556 29 6 0 -0.018244 -1.395298 -0.258682 30 1 0 -1.074860 -1.696451 -0.242237 31 1 0 0.385183 -1.745670 -1.219407 32 1 0 0.495043 -1.935289 0.535278 33 1 0 -0.486493 0.622302 -0.923389 34 1 0 0.650017 1.966689 0.470501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343015 0.000000 3 C 2.630824 1.513726 0.000000 4 H 3.212942 2.104032 1.104705 0.000000 5 C 3.193734 2.615112 1.541402 2.128603 0.000000 6 H 3.177813 2.925685 2.198295 2.460232 1.095782 7 H 4.261940 3.535664 2.179081 2.473573 1.095856 8 H 3.238452 2.918661 2.200546 3.066510 1.095737 9 Si 4.053107 2.833228 1.926976 2.464476 2.859466 10 C 4.434683 3.607831 3.124896 4.035575 3.537486 11 H 5.443208 4.575428 4.087937 4.894952 4.553667 12 H 3.897033 3.294210 3.295448 4.291164 3.830835 13 H 4.678450 4.015576 3.369883 4.329602 3.277562 14 C 4.667164 3.417025 3.140270 3.302531 4.490607 15 H 5.681992 4.458320 4.088008 4.270278 5.308435 16 H 4.927786 3.644961 3.331066 3.122820 4.748279 17 H 4.269943 3.192204 3.410064 3.711066 4.828102 18 C 5.641632 4.424275 3.100304 3.186612 3.467413 19 C 6.238028 4.973375 3.645171 3.275943 4.108021 20 C 7.538524 6.309395 4.921502 4.501929 5.132459 21 C 8.251704 7.076106 5.630489 5.424767 5.578649 22 C 7.828825 6.717913 5.305663 5.380387 5.133729 23 C 6.582647 5.478712 4.145706 4.400778 4.107727 24 H 6.524320 5.536999 4.340231 4.838998 4.187593 25 H 8.612648 7.566673 6.174807 6.344301 5.850953 26 H 9.288584 8.126722 6.666812 6.410194 6.535831 27 H 8.138396 6.911940 5.579403 4.977973 5.849293 28 H 5.885912 4.602910 3.442022 2.816719 4.188924 29 C 1.505382 2.605012 3.407596 4.026996 3.266145 30 H 2.148361 3.315402 4.202725 4.957268 4.032977 31 H 2.149417 3.286162 4.107683 4.499617 3.953400 32 H 2.189824 2.854429 3.147307 3.799601 2.538264 33 H 1.091917 2.058061 3.531907 4.015446 4.267708 34 H 2.044419 1.092064 2.172870 2.485277 3.551839 6 7 8 9 10 6 H 0.000000 7 H 1.763639 0.000000 8 H 1.771183 1.767248 0.000000 9 Si 3.848000 2.959468 3.135586 0.000000 10 C 4.582770 3.750110 3.173470 1.892208 0.000000 11 H 5.622684 4.625402 4.214231 2.511725 1.096307 12 H 4.757160 4.314244 3.356876 2.488333 1.096409 13 H 4.304063 3.387639 2.684943 2.522198 1.095966 14 C 5.320167 4.696589 4.851571 1.896540 3.091150 15 H 6.217332 5.376209 5.590507 2.497182 3.326203 16 H 5.438239 4.903748 5.317937 2.521394 4.056436 17 H 5.588028 5.249001 5.068333 2.518863 3.279975 18 C 4.403522 2.913611 3.918497 1.895684 3.110831 19 C 4.825284 3.478192 4.823921 2.876976 4.426354 20 C 5.766803 4.306278 5.833572 4.191788 5.553108 21 C 6.287243 4.632091 6.087560 4.726215 5.686964 22 C 5.978360 4.226611 5.408568 4.210775 4.747173 23 C 5.073425 3.377800 4.300421 2.903253 3.363709 24 H 5.214149 3.596523 4.096588 3.034495 2.833131 25 H 6.692283 4.929881 5.979338 5.058925 5.275700 26 H 7.178131 5.540520 7.046595 5.813267 6.730798 27 H 6.353079 5.051526 6.653827 5.031140 6.529531 28 H 4.773933 3.765341 5.035358 2.989527 4.782583 29 C 2.936760 4.341560 3.071252 4.969368 5.098590 30 H 3.838452 5.088936 3.573232 5.517868 5.285867 31 H 3.358471 4.981430 3.935017 5.829294 6.139187 32 H 2.138646 3.539998 2.264285 4.720350 4.836924 33 H 4.244928 5.321287 4.290820 4.751660 5.069984 34 H 3.925604 4.344891 3.900791 2.934743 3.847611 11 12 13 14 15 11 H 0.000000 12 H 1.770475 0.000000 13 H 1.771022 1.766200 0.000000 14 C 3.276099 3.316476 4.059809 0.000000 15 H 3.140023 3.678763 4.320105 1.096472 0.000000 16 H 4.308257 4.307004 4.940179 1.096663 1.767050 17 H 3.515234 3.133917 4.312968 1.095985 1.768929 18 C 3.365407 4.054697 3.329249 3.076212 3.241255 19 C 4.682473 5.282230 4.699323 3.532703 3.724230 20 C 5.692822 6.496190 5.687935 4.836420 4.861604 21 C 5.695017 6.730724 5.635327 5.613013 5.496700 22 C 4.681946 5.832726 4.565265 5.348513 5.190026 23 C 3.387257 4.443057 3.256916 4.203601 4.142145 24 H 2.758429 3.918163 2.534493 4.453121 4.358010 25 H 5.105274 6.367581 4.950296 6.250803 6.017179 26 H 6.693011 7.787484 6.629844 6.650479 6.483756 27 H 6.690460 7.425128 6.710268 5.457174 5.506967 28 H 5.133512 5.476056 5.196901 3.243382 3.618424 29 C 6.165541 4.607320 5.024684 5.941673 6.920329 30 H 6.299231 4.638790 5.166703 6.464960 7.375983 31 H 7.210863 5.668479 6.076826 6.702080 7.730342 32 H 5.926967 4.544841 4.567149 5.992032 6.927144 33 H 5.990360 4.374119 5.445926 5.000257 5.996786 34 H 4.649700 3.479022 4.502492 2.852901 3.911155 16 17 18 19 20 16 H 0.000000 17 H 1.769913 0.000000 18 C 3.325668 4.043484 0.000000 19 C 3.329982 4.579323 1.408668 0.000000 20 C 4.591208 5.909997 2.447548 1.395069 0.000000 21 C 5.590772 6.676441 2.830721 2.417098 1.396588 22 C 5.597472 6.335721 2.446344 2.782736 2.413056 23 C 4.614892 5.114133 1.406579 2.403639 2.784636 24 H 5.078190 5.212211 2.163721 3.397325 3.872045 25 H 6.589184 7.196080 3.426130 3.870031 3.400318 26 H 6.578072 7.724759 3.917796 3.403406 2.158287 27 H 5.014689 6.518998 3.427907 2.155052 1.087289 28 H 2.734602 4.226750 2.167211 1.088987 2.141114 29 C 6.243613 5.642172 6.352728 7.008791 8.201505 30 H 6.899880 6.052871 6.999066 7.795206 9.004018 31 H 6.865311 6.397109 7.131426 7.635693 8.791466 32 H 6.313883 5.876507 5.863474 6.547365 7.642785 33 H 5.233940 4.391286 6.454234 7.017092 8.357158 34 H 2.993209 2.424228 4.609215 5.051336 6.431237 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418409 1.396916 0.000000 24 H 3.394636 2.142999 1.087600 0.000000 25 H 2.156081 1.087312 2.155830 2.460779 0.000000 26 H 1.087075 2.157348 3.404941 4.290621 2.486859 27 H 2.157366 3.400041 3.871910 4.959334 4.301185 28 H 3.394308 3.871513 3.398573 4.310829 4.958823 29 C 8.778733 8.281833 7.100170 6.951981 8.963048 30 H 9.490731 8.867272 7.635341 7.342824 9.472868 31 H 9.449692 9.064462 7.945215 7.882048 9.779191 32 H 8.112358 7.586153 6.479333 6.325795 8.211994 33 H 9.131122 8.725989 7.449008 7.378134 9.528309 34 H 7.301725 7.020157 5.778333 5.896073 7.919716 26 27 28 29 30 26 H 0.000000 27 H 2.487670 0.000000 28 H 4.289707 2.458894 0.000000 29 C 9.768613 8.830838 6.783908 0.000000 30 H 10.493556 9.700507 7.638295 1.098818 0.000000 31 H 10.407771 9.324788 7.313139 1.099322 1.757558 32 H 9.063273 8.305453 6.450646 1.088773 1.768098 33 H 10.181367 8.920010 6.574956 2.175271 2.487320 34 H 8.360085 6.971979 4.543406 3.504460 4.111179 31 32 33 34 31 H 0.000000 32 H 1.768317 0.000000 33 H 2.540618 3.103610 0.000000 34 H 4.087486 3.905592 2.245431 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1306591 0.3125123 0.2990581 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5426377736 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000039 0.000018 0.000140 Rot= 1.000000 -0.000024 -0.000029 -0.000049 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) = -796.933803225 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 -0.002921996 -0.000169278 0.002424279 2 6 0.004603547 0.000885962 -0.003652987 3 6 -0.001018865 -0.003867723 0.000007225 4 1 -0.000664664 0.003148279 0.001241759 5 6 -0.000001715 -0.000020145 -0.000004518 6 1 0.000002486 0.000005576 -0.000000672 7 1 0.000004225 0.000006536 -0.000000320 8 1 0.000006867 0.000005921 0.000000417 9 14 -0.000001686 -0.000000672 -0.000006842 10 6 0.000004344 0.000000240 0.000004245 11 1 -0.000002131 -0.000003850 0.000001164 12 1 0.000001340 -0.000002843 -0.000001527 13 1 -0.000001029 -0.000002508 0.000002214 14 6 -0.000012473 0.000000556 0.000001882 15 1 -0.000001251 -0.000000551 -0.000000492 16 1 -0.000000533 -0.000003953 -0.000000192 17 1 -0.000000517 -0.000000358 -0.000000031 18 6 0.000001627 0.000000956 0.000002131 19 6 0.000007294 0.000007107 -0.000001560 20 6 -0.000004983 0.000004193 -0.000011581 21 6 -0.000002924 0.000003315 0.000002591 22 6 0.000004646 0.000000419 0.000000845 23 6 0.000002381 0.000003561 -0.000003544 24 1 0.000000143 -0.000000417 0.000001251 25 1 0.000002898 0.000001912 -0.000001082 26 1 0.000002704 0.000005358 -0.000003503 27 1 0.000001280 0.000003685 0.000000718 28 1 -0.000002934 0.000000562 -0.000000009 29 6 -0.000013906 0.000001661 -0.000011320 30 1 0.000007216 -0.000006426 0.000004122 31 1 0.000002297 -0.000001917 0.000001587 32 1 0.000001349 -0.000004327 0.000004102 33 1 -0.000000093 0.000001317 0.000001572 34 1 -0.000004945 -0.000002149 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603547 RMS 0.000872569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696060 RMS 0.000325758 Search for a local minimum. Step number 4 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 4 DE= -1.36D-07 DEPred=-1.30D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.54D-03 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00084 0.00097 0.00109 0.00138 0.00165 Eigenvalues --- 0.00375 0.01243 0.01361 0.01875 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02218 0.02234 Eigenvalues --- 0.02313 0.02398 0.02509 0.02906 0.02952 Eigenvalues --- 0.03177 0.03554 0.04125 0.04638 0.04990 Eigenvalues --- 0.05254 0.05336 0.05479 0.05570 0.05640 Eigenvalues --- 0.06929 0.06999 0.08605 0.09524 0.11936 Eigenvalues --- 0.12950 0.13030 0.13679 0.13876 0.14544 Eigenvalues --- 0.14993 0.15647 0.15685 0.15955 0.15978 Eigenvalues --- 0.16006 0.16011 0.16023 0.16095 0.16119 Eigenvalues --- 0.16376 0.16468 0.16709 0.16862 0.17337 Eigenvalues --- 0.18376 0.18788 0.19794 0.20069 0.20124 Eigenvalues --- 0.20305 0.21978 0.22011 0.23315 0.28221 Eigenvalues --- 0.30543 0.33531 0.33789 0.33821 0.33848 Eigenvalues --- 0.34009 0.34039 0.34083 0.34105 0.34131 Eigenvalues --- 0.34223 0.34281 0.34528 0.34601 0.34731 Eigenvalues --- 0.34761 0.35018 0.35094 0.35127 0.35129 Eigenvalues --- 0.35153 0.35162 0.41343 0.41404 0.43986 Eigenvalues --- 0.45577 0.45988 0.46404 0.46975 0.63313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.94377774D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05447 -0.05216 -0.00231 Iteration 1 RMS(Cart)= 0.00022582 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53793 0.00001 0.00000 0.00002 0.00002 2.53795 R2 2.84476 0.00000 -0.00001 0.00001 0.00000 2.84476 R3 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R4 2.86053 -0.00001 0.00000 -0.00004 -0.00004 2.86049 R5 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R6 2.08759 0.00000 0.00000 0.00002 0.00002 2.08761 R7 2.91283 0.00000 0.00001 0.00001 0.00002 2.91284 R8 3.64146 0.00000 0.00000 -0.00003 -0.00003 3.64142 R9 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 R10 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R11 2.07064 -0.00001 0.00000 -0.00002 -0.00002 2.07063 R12 3.57575 0.00000 0.00000 -0.00001 -0.00001 3.57575 R13 3.58394 0.00000 0.00000 0.00000 0.00000 3.58394 R14 3.58232 0.00000 0.00000 0.00001 0.00001 3.58233 R15 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R16 2.07191 0.00000 0.00000 0.00000 0.00001 2.07192 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R19 2.07239 0.00000 0.00000 0.00000 0.00001 2.07240 R20 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07111 R21 2.66200 0.00000 0.00000 0.00001 0.00001 2.66200 R22 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R23 2.63630 0.00000 0.00000 -0.00001 -0.00001 2.63629 R24 2.05789 0.00000 0.00000 -0.00001 -0.00001 2.05788 R25 2.63917 0.00000 0.00000 0.00001 0.00001 2.63918 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63979 0.00000 0.00000 0.00000 0.00000 2.63979 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05527 0.00000 0.00000 0.00001 0.00000 2.05527 R32 2.07646 -0.00001 0.00000 -0.00002 -0.00002 2.07645 R33 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 R34 2.05748 0.00000 0.00000 0.00001 0.00002 2.05750 A1 2.30737 0.00002 -0.00001 0.00005 0.00005 2.30741 A2 2.00718 -0.00001 0.00000 -0.00006 -0.00006 2.00712 A3 1.96853 0.00000 0.00001 0.00000 0.00001 1.96854 A4 2.33934 0.00004 -0.00001 0.00002 0.00002 2.33936 A5 1.98605 0.00008 0.00000 -0.00003 -0.00003 1.98601 A6 1.95440 -0.00002 0.00001 0.00001 0.00002 1.95442 A7 1.84798 -0.00001 0.00000 -0.00003 -0.00003 1.84796 A8 2.05482 0.00028 0.00000 0.00001 0.00001 2.05482 A9 1.92484 -0.00032 0.00002 0.00000 0.00002 1.92486 A10 1.84881 0.00088 -0.00001 -0.00008 -0.00009 1.84872 A11 1.84187 -0.00096 -0.00001 -0.00003 -0.00003 1.84184 A12 1.92984 0.00004 0.00000 0.00011 0.00011 1.92995 A13 1.95170 0.00000 -0.00001 -0.00003 -0.00004 1.95166 A14 1.92495 -0.00001 0.00000 -0.00006 -0.00006 1.92488 A15 1.95491 0.00000 0.00000 0.00002 0.00002 1.95493 A16 1.87038 0.00000 0.00000 0.00003 0.00003 1.87041 A17 1.88217 0.00001 0.00001 0.00004 0.00005 1.88222 A18 1.87600 0.00000 0.00000 0.00001 0.00001 1.87601 A19 1.91652 0.00000 -0.00001 0.00000 -0.00001 1.91652 A20 1.92734 0.00000 0.00000 -0.00005 -0.00004 1.92730 A21 1.89178 0.00000 -0.00002 0.00001 -0.00001 1.89177 A22 1.90849 0.00000 0.00001 0.00003 0.00003 1.90852 A23 1.92722 0.00000 0.00001 0.00006 0.00007 1.92729 A24 1.89237 0.00000 0.00000 -0.00005 -0.00004 1.89232 A25 1.94756 0.00000 0.00001 0.00004 0.00005 1.94761 A26 1.91733 -0.00001 0.00000 -0.00008 -0.00008 1.91725 A27 1.96159 0.00000 0.00000 0.00004 0.00004 1.96163 A28 1.87958 0.00000 0.00000 0.00000 0.00000 1.87958 A29 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A30 1.87341 0.00000 0.00000 -0.00001 -0.00001 1.87340 A31 1.92353 0.00000 0.00001 0.00002 0.00003 1.92356 A32 1.95467 -0.00001 -0.00001 -0.00011 -0.00011 1.95456 A33 1.95200 0.00000 0.00000 0.00007 0.00007 1.95207 A34 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A35 1.87752 0.00000 0.00000 0.00002 0.00002 1.87754 A36 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A37 2.10060 0.00000 -0.00001 0.00000 -0.00001 2.10059 A38 2.13613 0.00000 0.00001 -0.00001 0.00000 2.13613 A39 2.04646 0.00000 0.00000 0.00001 0.00001 2.04647 A40 2.12246 0.00000 0.00000 -0.00001 -0.00001 2.12245 A41 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A42 2.06913 0.00000 0.00000 0.00001 0.00001 2.06915 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09401 0.00000 0.00000 0.00002 0.00002 2.09403 A45 2.09556 0.00000 0.00000 -0.00002 -0.00003 2.09554 A46 2.08779 0.00000 0.00000 0.00001 0.00001 2.08780 A47 2.09737 0.00000 0.00000 -0.00002 -0.00002 2.09735 A48 2.09802 0.00000 0.00000 0.00001 0.00001 2.09803 A49 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254 A52 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A53 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A54 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 A55 1.92320 0.00001 0.00000 0.00003 0.00003 1.92323 A56 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A57 1.99316 0.00000 0.00000 -0.00001 -0.00002 1.99314 A58 1.85314 0.00000 0.00001 0.00001 0.00002 1.85316 A59 1.88230 0.00000 0.00000 -0.00003 -0.00004 1.88226 A60 1.88200 0.00000 0.00000 -0.00001 -0.00001 1.88199 D1 0.07705 -0.00069 0.00002 0.00004 0.00006 0.07710 D2 3.12084 0.00069 0.00002 0.00001 0.00002 3.12086 D3 -3.08197 -0.00069 0.00001 0.00007 0.00009 -3.08189 D4 -0.03818 0.00069 0.00001 0.00004 0.00005 -0.03813 D5 2.17882 0.00000 0.00010 0.00034 0.00044 2.17925 D6 -2.06452 0.00000 0.00010 0.00038 0.00049 -2.06403 D7 0.05731 0.00000 0.00010 0.00037 0.00048 0.05778 D8 -0.94565 0.00000 0.00010 0.00031 0.00041 -0.94524 D9 1.09420 0.00000 0.00011 0.00035 0.00046 1.09466 D10 -3.06715 0.00000 0.00011 0.00034 0.00045 -3.06671 D11 1.91986 0.00270 0.00000 0.00000 0.00000 1.91986 D12 -0.14243 0.00141 0.00001 0.00012 0.00014 -0.14229 D13 -2.37886 0.00142 0.00000 -0.00004 -0.00004 -2.37890 D14 -1.12523 0.00132 0.00000 0.00004 0.00004 -1.12520 D15 3.09566 0.00004 0.00001 0.00016 0.00017 3.09583 D16 0.85923 0.00004 0.00000 -0.00001 -0.00001 0.85922 D17 1.06963 0.00033 0.00003 -0.00032 -0.00029 1.06933 D18 -3.13410 0.00033 0.00002 -0.00035 -0.00033 -3.13443 D19 -1.04548 0.00033 0.00002 -0.00036 -0.00034 -1.04582 D20 -0.99223 -0.00048 0.00004 -0.00023 -0.00019 -0.99242 D21 1.08723 -0.00048 0.00003 -0.00026 -0.00023 1.08701 D22 -3.10733 -0.00048 0.00003 -0.00027 -0.00024 -3.10757 D23 -2.97951 0.00015 0.00005 -0.00020 -0.00016 -2.97966 D24 -0.90005 0.00015 0.00004 -0.00023 -0.00019 -0.90024 D25 1.18857 0.00015 0.00004 -0.00025 -0.00020 1.18837 D26 1.22036 0.00027 0.00010 -0.00008 0.00002 1.22038 D27 -0.88555 0.00027 0.00009 -0.00009 0.00001 -0.88554 D28 -2.95615 0.00027 0.00010 -0.00001 0.00009 -2.95606 D29 -3.07447 -0.00040 0.00010 -0.00013 -0.00002 -3.07449 D30 1.10281 -0.00040 0.00010 -0.00013 -0.00003 1.10278 D31 -0.96780 -0.00040 0.00010 -0.00005 0.00005 -0.96775 D32 -1.08280 0.00013 0.00009 -0.00019 -0.00010 -1.08289 D33 3.09448 0.00013 0.00009 -0.00019 -0.00011 3.09437 D34 1.02387 0.00013 0.00009 -0.00011 -0.00002 1.02385 D35 -3.08887 0.00000 -0.00001 0.00028 0.00027 -3.08860 D36 -1.00558 0.00000 -0.00001 0.00025 0.00025 -1.00533 D37 1.07897 0.00000 -0.00001 0.00022 0.00021 1.07918 D38 -0.97160 0.00000 0.00000 0.00024 0.00024 -0.97137 D39 1.11169 0.00000 0.00000 0.00021 0.00021 1.11190 D40 -3.08695 0.00000 0.00000 0.00018 0.00017 -3.08677 D41 1.10919 0.00000 0.00001 0.00023 0.00025 1.10944 D42 -3.09070 0.00000 0.00001 0.00021 0.00022 -3.09048 D43 -1.00615 0.00000 0.00001 0.00017 0.00018 -1.00597 D44 -3.05394 0.00000 0.00000 0.00004 0.00004 -3.05390 D45 -0.96923 0.00000 0.00000 -0.00002 -0.00002 -0.96925 D46 1.14156 0.00000 0.00000 -0.00005 -0.00005 1.14151 D47 1.11854 0.00000 0.00000 0.00005 0.00005 1.11859 D48 -3.07993 0.00000 0.00000 -0.00001 -0.00001 -3.07994 D49 -0.96914 0.00000 0.00000 -0.00004 -0.00004 -0.96918 D50 -0.98369 0.00000 -0.00002 -0.00001 -0.00002 -0.98371 D51 1.10103 0.00000 -0.00002 -0.00007 -0.00008 1.10094 D52 -3.07137 0.00000 -0.00002 -0.00010 -0.00012 -3.07149 D53 1.13573 0.00000 -0.00004 -0.00016 -0.00020 1.13553 D54 -2.00404 0.00000 -0.00004 -0.00017 -0.00021 -2.00424 D55 -3.04743 0.00000 -0.00005 -0.00012 -0.00017 -3.04761 D56 0.09599 0.00000 -0.00005 -0.00013 -0.00018 0.09581 D57 -0.95689 0.00000 -0.00003 -0.00008 -0.00012 -0.95701 D58 2.18653 0.00000 -0.00003 -0.00009 -0.00012 2.18641 D59 -3.13929 0.00000 0.00000 -0.00001 0.00000 -3.13929 D60 0.00466 0.00000 0.00000 -0.00003 -0.00003 0.00463 D61 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D62 -3.13867 0.00000 0.00000 -0.00002 -0.00002 -3.13869 D63 3.14045 0.00000 0.00000 0.00001 0.00000 3.14046 D64 -0.00370 0.00000 0.00000 0.00001 0.00001 -0.00369 D65 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D66 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D67 -0.00089 0.00000 0.00000 -0.00002 -0.00002 -0.00091 D68 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D69 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D70 -0.00192 0.00000 0.00000 0.00001 0.00002 -0.00190 D71 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D72 -3.14069 0.00000 0.00000 0.00001 0.00001 -3.14068 D73 3.14029 0.00000 0.00000 0.00003 0.00002 3.14031 D74 -0.00040 0.00000 0.00000 -0.00001 0.00000 -0.00040 D75 0.00118 0.00000 0.00000 -0.00004 -0.00004 0.00114 D76 -3.14024 0.00000 0.00000 -0.00002 -0.00003 -3.14026 D77 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14133 D78 0.00045 0.00000 0.00000 0.00001 0.00000 0.00045 D79 -0.00152 0.00000 0.00000 0.00002 0.00002 -0.00149 D80 -3.14058 0.00000 0.00000 0.00002 0.00002 -3.14056 D81 3.13990 0.00000 0.00000 0.00001 0.00001 3.13991 D82 0.00084 0.00000 0.00000 0.00000 0.00001 0.00085 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-8.201907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5054 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5137 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1047 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5414 -DE/DX = 0.0 ! ! R8 R(3,9) 1.927 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0958 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8922 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8965 -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) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -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) 1.3951 -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) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0993 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.2023 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.003 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.7884 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.0345 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.7921 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 111.979 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.8817 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.7324 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 110.2855 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.9291 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 105.5317 -DE/DX = -0.001 ! ! A12 A(5,3,9) 110.5719 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.8244 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.2913 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.0081 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.165 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.8406 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.4867 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.8087 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.4286 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.3912 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3482 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.4216 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.4246 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5869 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8547 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3905 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6921 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7723 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3385 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2104 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9946 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8414 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3595 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5737 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6472 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3554 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3912 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2533 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.608 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8393 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5526 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.955 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.978 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.067 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6217 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1705 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2078 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0368 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0699 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8933 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5252 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.796 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6786 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.1914 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2451 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.1997 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1774 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8477 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8309 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 4.4145 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) 178.811 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) -176.5839 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) -2.1874 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 124.837 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.2883 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 3.2836 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.1815 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 62.6931 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.7349 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 110.0001 -DE/DX = 0.0027 ! ! D12 D(1,2,3,5) -8.1606 -DE/DX = 0.0014 ! ! D13 D(1,2,3,9) -136.2986 -DE/DX = 0.0014 ! ! D14 D(34,2,3,4) -64.471 -DE/DX = 0.0013 ! ! D15 D(34,2,3,5) 177.3683 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 49.2303 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 61.285 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) -179.5707 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -59.9016 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -56.8505 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 62.2939 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -178.037 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -170.7133 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -51.5689 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 68.1002 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 69.9216 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -50.738 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -169.3752 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -176.1541 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 63.1863 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -55.4509 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -62.0397 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.3006 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 58.6635 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.9794 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.6156 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.8205 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.6688 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.695 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.8689 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.5521 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.0841 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.6481 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -174.9779 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.5326 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 65.4066 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 64.0876 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.4671 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.5279 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.3611 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.0842 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -175.9766 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.0726 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.8228 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.6051 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.4996 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.8258 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.2789 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.868 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2671 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0326 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8323 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9346 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.212 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0362 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8896 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0508 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9764 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8159 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1098 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0003 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9482 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9253 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0226 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0678 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9223 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9843 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0256 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0869 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9418 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9032 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01038539 RMS(Int)= 0.00514111 Iteration 2 RMS(Cart)= 0.00010135 RMS(Int)= 0.00514097 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00514097 Iteration 1 RMS(Cart)= 0.00636966 RMS(Int)= 0.00314088 Iteration 2 RMS(Cart)= 0.00390125 RMS(Int)= 0.00349437 Iteration 3 RMS(Cart)= 0.00238749 RMS(Int)= 0.00399393 Iteration 4 RMS(Cart)= 0.00146038 RMS(Int)= 0.00437025 Iteration 5 RMS(Cart)= 0.00089301 RMS(Int)= 0.00462001 Iteration 6 RMS(Cart)= 0.00054597 RMS(Int)= 0.00477880 Iteration 7 RMS(Cart)= 0.00033376 RMS(Int)= 0.00487791 Iteration 8 RMS(Cart)= 0.00020402 RMS(Int)= 0.00493920 Iteration 9 RMS(Cart)= 0.00012471 RMS(Int)= 0.00497691 Iteration 10 RMS(Cart)= 0.00007622 RMS(Int)= 0.00500006 Iteration 11 RMS(Cart)= 0.00004659 RMS(Int)= 0.00501424 Iteration 12 RMS(Cart)= 0.00002848 RMS(Int)= 0.00502293 Iteration 13 RMS(Cart)= 0.00001740 RMS(Int)= 0.00502824 Iteration 14 RMS(Cart)= 0.00001064 RMS(Int)= 0.00503148 Iteration 15 RMS(Cart)= 0.00000650 RMS(Int)= 0.00503347 Iteration 16 RMS(Cart)= 0.00000397 RMS(Int)= 0.00503468 Iteration 17 RMS(Cart)= 0.00000243 RMS(Int)= 0.00503543 Iteration 18 RMS(Cart)= 0.00000148 RMS(Int)= 0.00503588 Iteration 19 RMS(Cart)= 0.00000091 RMS(Int)= 0.00503616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092846 0.116177 -0.151278 2 6 0 0.790899 0.906795 0.680294 3 6 0 1.746901 0.647570 1.824928 4 1 0 2.726622 1.035826 1.493294 5 6 0 1.955453 -0.808685 2.285114 6 1 0 2.377229 -1.431288 1.488106 7 1 0 2.655004 -0.844364 3.127893 8 1 0 1.019325 -1.273358 2.614330 9 14 0 1.290453 1.774271 3.320052 10 6 0 -0.336729 1.190634 4.089534 11 1 0 -0.651994 1.844706 4.910932 12 1 0 -1.130467 1.199376 3.333209 13 1 0 -0.270494 0.169372 4.481683 14 6 0 1.109468 3.576979 2.759381 15 1 0 0.938202 4.227610 3.625178 16 1 0 2.009748 3.940817 2.249676 17 1 0 0.263964 3.708119 2.074468 18 6 0 2.694331 1.680081 4.590449 19 6 0 3.975582 2.172234 4.273349 20 6 0 5.028087 2.113710 5.187143 21 6 0 4.823433 1.557816 6.451883 22 6 0 3.563932 1.063830 6.792413 23 6 0 2.516109 1.125252 5.870631 24 1 0 1.543118 0.734559 6.159652 25 1 0 3.396163 0.630642 7.775494 26 1 0 5.640893 1.511214 7.166953 27 1 0 6.006454 2.501934 4.914584 28 1 0 4.159765 2.613140 3.294796 29 6 0 -0.061034 -1.379090 -0.233944 30 1 0 -1.124419 -1.653587 -0.197147 31 1 0 0.317316 -1.747782 -1.198060 32 1 0 0.451992 -1.924878 0.556227 33 1 0 -0.490410 0.643868 -0.908673 34 1 0 0.686845 1.973146 0.468915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343081 0.000000 3 C 2.631285 1.513711 0.000000 4 H 3.238387 2.103484 1.104798 0.000000 5 C 3.203229 2.621928 1.541410 2.150327 0.000000 6 H 3.209460 2.938645 2.198275 2.491737 1.095788 7 H 4.270861 3.540083 2.179045 2.492420 1.095865 8 H 3.230752 2.923310 2.200565 3.082842 1.095737 9 Si 4.029103 2.823187 1.926965 2.438222 2.860941 10 C 4.395848 3.602086 3.124880 4.018526 3.536567 11 H 5.400793 4.567265 4.087940 4.873355 4.553480 12 H 3.848567 3.288648 3.295246 4.276584 3.828017 13 H 4.647492 4.015085 3.370001 4.320176 3.276637 14 C 4.634934 3.399113 3.140217 3.267357 4.491622 15 H 5.646249 4.440929 4.087980 4.234485 5.309881 16 H 4.905809 3.626822 3.330912 3.086259 4.749945 17 H 4.229099 3.173136 3.410034 3.680163 4.827735 18 C 5.630053 4.417051 3.100293 3.163618 3.471955 19 C 6.235410 4.965238 3.645050 3.252696 4.113378 20 C 7.539594 6.302546 4.921407 4.483647 5.138409 21 C 8.249758 7.070813 5.630481 5.408946 5.584586 22 C 7.820571 6.713596 5.305732 5.364936 5.138994 23 C 6.569157 5.473908 4.145791 4.383309 4.112223 24 H 6.504884 5.533431 4.340383 4.823520 4.190903 25 H 8.602924 7.563433 6.174917 6.330759 5.855902 26 H 9.288888 8.121853 6.666805 6.396044 6.541922 27 H 8.144050 6.904759 5.579286 4.961048 5.855332 28 H 5.886432 4.593092 3.441787 2.790561 4.193726 29 C 1.505435 2.605167 3.408069 4.072616 3.276772 30 H 2.148465 3.315705 4.198640 4.992099 4.044884 31 H 2.149531 3.286226 4.113378 4.560331 3.962057 32 H 2.189852 2.854580 3.147043 3.849391 2.548594 33 H 1.091922 2.058081 3.532442 4.033903 4.276965 34 H 2.045925 1.092068 2.172474 2.467512 3.556197 6 7 8 9 10 6 H 0.000000 7 H 1.763672 0.000000 8 H 1.771222 1.767266 0.000000 9 Si 3.848728 2.959083 3.139998 0.000000 10 C 4.583391 3.743854 3.175904 1.892209 0.000000 11 H 5.623527 4.620234 4.217820 2.511765 1.096310 12 H 4.756966 4.306834 3.354520 2.488279 1.096415 13 H 4.305120 3.379194 2.689258 2.522230 1.095967 14 C 5.320347 4.698165 4.853342 1.896540 3.091187 15 H 6.217797 5.377697 5.593660 2.497210 3.326304 16 H 5.438248 4.907706 5.319918 2.521312 4.056419 17 H 5.587773 5.248988 5.067260 2.518914 3.280100 18 C 4.405190 2.917780 3.928548 1.895694 3.110916 19 C 4.826767 3.486526 4.833622 2.876989 4.426437 20 C 5.768616 4.315349 5.844806 4.191796 5.553203 21 C 6.289494 4.639123 6.100294 4.726221 5.687071 22 C 5.980765 4.230374 5.421609 4.210787 4.747293 23 C 5.075599 3.379540 4.312445 2.903259 3.363817 24 H 5.216318 3.594559 4.107967 3.034496 2.833234 25 H 6.694851 4.932054 5.992678 5.058939 5.275829 26 H 7.180467 5.547818 7.059681 5.813275 6.730916 27 H 6.354703 5.061836 6.664491 5.031172 6.529638 28 H 4.774825 3.774453 5.042842 2.989530 4.782634 29 C 2.985517 4.354853 3.048118 4.939746 5.037058 30 H 3.892433 5.098506 3.555927 5.472887 5.204391 31 H 3.399838 4.999482 3.905409 5.810782 6.084466 32 H 2.195124 3.554468 2.232070 4.693128 4.776271 33 H 4.274830 5.329383 4.285628 4.725611 5.030372 34 H 3.935266 4.345363 3.905527 2.921109 3.843035 11 12 13 14 15 11 H 0.000000 12 H 1.770479 0.000000 13 H 1.771028 1.766198 0.000000 14 C 3.276078 3.316562 4.059853 0.000000 15 H 3.140082 3.678972 4.320167 1.096475 0.000000 16 H 4.308229 4.307028 4.940158 1.096668 1.767051 17 H 3.515226 3.134112 4.313126 1.095984 1.768946 18 C 3.365666 4.054727 3.329304 3.076170 3.241241 19 C 4.682760 5.282239 4.699364 3.532706 3.724295 20 C 5.693152 6.496219 5.687977 4.836399 4.861632 21 C 5.695361 6.730790 5.635384 5.612942 5.496642 22 C 4.682283 5.832825 4.565343 5.348425 5.189927 23 C 3.387553 4.443144 3.256999 4.203508 4.142038 24 H 2.758667 3.918276 2.534601 4.453003 4.357853 25 H 5.105609 6.367710 4.950387 6.250701 6.017048 26 H 6.693375 7.787564 6.629910 6.650404 6.483693 27 H 6.690806 7.425163 6.710314 5.457205 5.507059 28 H 5.133752 5.476017 5.196913 3.243450 3.618582 29 C 6.100151 4.529542 4.967771 5.907004 6.879417 30 H 6.209163 4.539035 5.093507 6.410158 7.311159 31 H 7.152993 5.595911 6.023329 6.681462 7.704183 32 H 5.864470 4.469538 4.507447 5.962935 6.892603 33 H 5.944402 4.325716 5.415667 4.961590 5.953146 34 H 4.641174 3.479299 4.502490 2.827919 3.886873 16 17 18 19 20 16 H 0.000000 17 H 1.769917 0.000000 18 C 3.325478 4.043487 0.000000 19 C 3.329811 4.579315 1.408676 0.000000 20 C 4.591014 5.909971 2.447548 1.395067 0.000000 21 C 5.590533 6.676400 2.830716 2.417099 1.396592 22 C 5.597232 6.335697 2.446347 2.782750 2.413066 23 C 4.614665 5.114119 1.406579 2.403652 2.784644 24 H 5.077967 5.212199 2.163723 3.397341 3.872059 25 H 6.588936 7.196057 3.426135 3.870046 3.400328 26 H 6.577826 7.724711 3.917794 3.403403 2.158282 27 H 5.014557 6.518998 3.427923 2.155070 1.087293 28 H 2.734516 4.226754 2.167213 1.088985 2.141118 29 C 6.225586 5.595899 6.342345 7.015830 8.215047 30 H 6.863475 5.986295 6.972609 7.786671 9.002023 31 H 6.863772 6.362322 7.134935 7.660663 8.824585 32 H 6.300853 5.837043 5.856515 6.558888 7.661346 33 H 5.205365 4.342562 6.438685 7.009589 8.353036 34 H 2.965284 2.401408 4.593794 5.032807 6.413098 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418410 1.396921 0.000000 24 H 3.394645 2.143011 1.087605 0.000000 25 H 2.156084 1.087312 2.155838 2.460797 0.000000 26 H 1.087077 2.157359 3.404951 4.290642 2.486874 27 H 2.157356 3.400043 3.871922 4.959352 4.301181 28 H 3.394313 3.871524 3.398579 4.310836 4.958835 29 C 8.785427 8.275140 7.083731 6.922347 8.952226 30 H 9.481542 8.844147 7.602192 7.295744 9.445441 31 H 9.473843 9.071568 7.940744 7.861332 9.780638 32 H 8.123880 7.583309 6.465815 6.297740 8.204673 33 H 9.124144 8.713253 7.431679 7.355588 9.514220 34 H 7.285587 7.006506 5.765733 5.886577 7.907517 26 27 28 29 30 26 H 0.000000 27 H 2.487634 0.000000 28 H 4.289706 2.458930 0.000000 29 C 9.779525 8.853480 6.797430 0.000000 30 H 10.488821 9.708114 7.636833 1.098858 0.000000 31 H 10.437191 9.369674 7.346279 1.099365 1.757640 32 H 9.079269 8.333306 6.468458 1.088784 1.768118 33 H 10.176487 8.920312 6.570488 2.175312 2.487275 34 H 8.343841 6.952829 4.522873 3.505827 4.108224 31 32 33 34 31 H 0.000000 32 H 1.768339 0.000000 33 H 2.540897 3.103628 0.000000 34 H 4.093979 3.906069 2.247366 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1392485 0.3124333 0.2997477 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0190697026 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.009075 -0.004123 -0.004592 Rot= 1.000000 0.000139 0.000377 -0.000069 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) = -796.934203071 A.U. after 11 cycles NFock= 11 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 -0.002669957 0.000068735 0.002135048 2 6 0.003072676 -0.000188013 -0.001948607 3 6 -0.002321788 -0.000603301 0.000693797 4 1 0.000133195 -0.000051918 0.000531818 5 6 0.001104052 0.001034840 -0.001213435 6 1 -0.000166840 -0.000264007 -0.000280678 7 1 0.000031383 -0.000004796 -0.000058898 8 1 0.000113328 0.000465122 0.000017243 9 14 -0.001098603 -0.000439831 0.000858269 10 6 -0.000033833 0.000214721 0.000217536 11 1 -0.000087506 -0.000049300 0.000047383 12 1 0.000051565 0.000007049 -0.000021778 13 1 0.000018573 -0.000011318 0.000014585 14 6 0.000059280 -0.000008409 -0.000064405 15 1 0.000041620 -0.000044738 0.000014855 16 1 0.000011804 0.000070237 -0.000015838 17 1 0.000016844 0.000013105 0.000068488 18 6 0.000041317 0.000031165 -0.000062953 19 6 0.000003314 -0.000016232 0.000033850 20 6 0.000014985 0.000007494 -0.000011983 21 6 0.000001098 0.000006359 -0.000005470 22 6 -0.000000950 0.000001163 -0.000012316 23 6 -0.000008010 -0.000022931 0.000009602 24 1 0.000004898 0.000010451 -0.000008900 25 1 0.000001035 0.000003522 -0.000002856 26 1 -0.000000195 0.000006724 -0.000005796 27 1 -0.000002444 0.000001905 -0.000000184 28 1 0.000017965 0.000021159 0.000003220 29 6 0.000427629 0.000125484 -0.000274019 30 1 0.000045447 0.000046620 0.000052289 31 1 -0.000036773 -0.000102424 0.000036529 32 1 0.000243196 -0.000041857 0.000112441 33 1 -0.000009505 0.000000251 0.000021063 34 1 0.000981197 -0.000287030 -0.000879898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003072676 RMS 0.000627359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603835 RMS 0.000321204 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 --- 0.00084 0.00097 0.00109 0.00138 0.00164 Eigenvalues --- 0.00375 0.01240 0.01361 0.01875 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02218 0.02234 Eigenvalues --- 0.02313 0.02397 0.02508 0.02897 0.02950 Eigenvalues --- 0.03175 0.03520 0.04125 0.04637 0.05010 Eigenvalues --- 0.05255 0.05340 0.05487 0.05570 0.05660 Eigenvalues --- 0.06929 0.06999 0.08604 0.09526 0.11936 Eigenvalues --- 0.12958 0.13036 0.13678 0.13873 0.14538 Eigenvalues --- 0.14989 0.15648 0.15680 0.15954 0.15978 Eigenvalues --- 0.16006 0.16010 0.16023 0.16098 0.16115 Eigenvalues --- 0.16378 0.16473 0.16703 0.16863 0.17338 Eigenvalues --- 0.18399 0.18782 0.19795 0.20068 0.20122 Eigenvalues --- 0.20305 0.21978 0.22011 0.23315 0.28219 Eigenvalues --- 0.30540 0.33530 0.33789 0.33821 0.33848 Eigenvalues --- 0.34009 0.34039 0.34082 0.34105 0.34131 Eigenvalues --- 0.34223 0.34280 0.34528 0.34601 0.34731 Eigenvalues --- 0.34761 0.35019 0.35094 0.35127 0.35129 Eigenvalues --- 0.35153 0.35162 0.41343 0.41404 0.43986 Eigenvalues --- 0.45577 0.45989 0.46404 0.46973 0.63309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.56154643D-04 EMin= 8.39199970D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03046105 RMS(Int)= 0.00039245 Iteration 2 RMS(Cart)= 0.00054589 RMS(Int)= 0.00004022 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004022 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 2.53806 -0.00031 0.00000 0.00007 0.00007 2.53813 R2 2.84486 -0.00010 0.00000 -0.00010 -0.00010 2.84476 R3 2.06343 -0.00001 0.00000 -0.00008 -0.00008 2.06336 R4 2.86050 -0.00079 0.00000 -0.00240 -0.00240 2.85810 R5 2.06371 -0.00020 0.00000 0.00005 0.00005 2.06376 R6 2.08777 -0.00006 0.00000 -0.00047 -0.00047 2.08729 R7 2.91284 -0.00148 0.00000 -0.00157 -0.00157 2.91127 R8 3.64144 0.00092 0.00000 0.00122 0.00122 3.64266 R9 2.07074 0.00029 0.00000 0.00046 0.00046 2.07120 R10 2.07089 -0.00003 0.00000 -0.00022 -0.00022 2.07067 R11 2.07064 -0.00029 0.00000 -0.00013 -0.00013 2.07051 R12 3.57576 0.00010 0.00000 -0.00015 -0.00015 3.57560 R13 3.58394 0.00002 0.00000 -0.00037 -0.00037 3.58357 R14 3.58234 0.00001 0.00000 -0.00003 -0.00003 3.58231 R15 2.07173 0.00003 0.00000 0.00000 0.00000 2.07172 R16 2.07192 -0.00002 0.00000 -0.00008 -0.00008 2.07184 R17 2.07108 0.00002 0.00000 0.00000 0.00000 2.07108 R18 2.07204 -0.00002 0.00000 -0.00003 -0.00003 2.07201 R19 2.07240 0.00004 0.00000 0.00004 0.00004 2.07244 R20 2.07111 -0.00006 0.00000 0.00001 0.00001 2.07112 R21 2.66201 0.00003 0.00000 -0.00001 -0.00001 2.66200 R22 2.65805 0.00000 0.00000 -0.00005 -0.00005 2.65800 R23 2.63629 -0.00001 0.00000 0.00003 0.00003 2.63633 R24 2.05788 0.00001 0.00000 0.00006 0.00006 2.05794 R25 2.63918 -0.00001 0.00000 -0.00002 -0.00002 2.63916 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63637 0.00000 0.00000 0.00002 0.00002 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 -0.00001 0.00000 -0.00003 -0.00003 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05528 -0.00001 0.00000 -0.00006 -0.00006 2.05521 R32 2.07654 -0.00005 0.00000 0.00011 0.00011 2.07665 R33 2.07750 -0.00001 0.00000 -0.00015 -0.00015 2.07734 R34 2.05750 0.00021 0.00000 -0.00002 -0.00002 2.05749 A1 2.30744 -0.00083 0.00000 -0.00049 -0.00049 2.30695 A2 2.00712 0.00040 0.00000 0.00032 0.00032 2.00743 A3 1.96851 0.00043 0.00000 0.00017 0.00017 1.96869 A4 2.34009 -0.00105 0.00000 0.00127 0.00115 2.34123 A5 1.98825 0.00045 0.00000 0.00014 0.00002 1.98826 A6 1.95386 0.00062 0.00000 -0.00261 -0.00273 1.95112 A7 1.84719 0.00024 0.00000 -0.00130 -0.00171 1.84548 A8 2.06349 -0.00058 0.00000 -0.00532 -0.00539 2.05809 A9 1.91451 0.00053 0.00000 0.00788 0.00784 1.92235 A10 1.87722 -0.00042 0.00000 -0.02684 -0.02691 1.85031 A11 1.81057 0.00023 0.00000 0.02880 0.02881 1.83938 A12 1.93136 0.00008 0.00000 0.00040 0.00048 1.93185 A13 1.95166 0.00017 0.00000 -0.00154 -0.00154 1.95012 A14 1.92488 0.00010 0.00000 -0.00147 -0.00147 1.92341 A15 1.95493 -0.00055 0.00000 0.00228 0.00228 1.95721 A16 1.87041 0.00003 0.00000 0.00249 0.00249 1.87290 A17 1.88223 0.00013 0.00000 -0.00027 -0.00027 1.88196 A18 1.87601 0.00015 0.00000 -0.00144 -0.00144 1.87457 A19 1.91652 0.00025 0.00000 -0.00035 -0.00035 1.91617 A20 1.92730 -0.00002 0.00000 -0.00096 -0.00096 1.92634 A21 1.89177 -0.00016 0.00000 -0.00005 -0.00005 1.89172 A22 1.90852 -0.00007 0.00000 -0.00002 -0.00002 1.90850 A23 1.92729 -0.00003 0.00000 0.00046 0.00046 1.92775 A24 1.89232 0.00002 0.00000 0.00094 0.00094 1.89326 A25 1.94761 0.00017 0.00000 -0.00020 -0.00020 1.94741 A26 1.91725 -0.00010 0.00000 -0.00083 -0.00083 1.91642 A27 1.96162 -0.00004 0.00000 0.00076 0.00076 1.96238 A28 1.87958 -0.00002 0.00000 0.00022 0.00022 1.87980 A29 1.88099 -0.00006 0.00000 -0.00027 -0.00027 1.88072 A30 1.87340 0.00004 0.00000 0.00033 0.00033 1.87373 A31 1.92357 -0.00010 0.00000 0.00056 0.00056 1.92413 A32 1.95456 0.00010 0.00000 0.00036 0.00036 1.95492 A33 1.95207 0.00002 0.00000 -0.00151 -0.00151 1.95056 A34 1.87377 -0.00002 0.00000 -0.00008 -0.00009 1.87368 A35 1.87754 0.00002 0.00000 0.00054 0.00054 1.87808 A36 1.87880 -0.00003 0.00000 0.00019 0.00019 1.87898 A37 2.10059 0.00006 0.00000 -0.00003 -0.00003 2.10056 A38 2.13613 -0.00005 0.00000 0.00002 0.00002 2.13614 A39 2.04646 -0.00001 0.00000 0.00002 0.00002 2.04648 A40 2.12245 0.00001 0.00000 -0.00001 -0.00001 2.12244 A41 2.09159 0.00002 0.00000 0.00006 0.00006 2.09165 A42 2.06915 -0.00003 0.00000 -0.00006 -0.00006 2.06909 A43 2.09361 -0.00001 0.00000 0.00000 0.00000 2.09361 A44 2.09404 0.00001 0.00000 -0.00006 -0.00006 2.09397 A45 2.09554 0.00000 0.00000 0.00007 0.00007 2.09560 A46 2.08780 0.00000 0.00000 -0.00002 -0.00002 2.08778 A47 2.09735 0.00000 0.00000 0.00004 0.00004 2.09739 A48 2.09803 0.00000 0.00000 -0.00001 -0.00001 2.09802 A49 2.09503 0.00001 0.00000 0.00003 0.00003 2.09506 A50 2.09562 0.00000 0.00000 -0.00003 -0.00003 2.09558 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 A52 2.12101 0.00000 0.00000 -0.00001 -0.00001 2.12100 A53 2.09083 -0.00001 0.00000 -0.00012 -0.00012 2.09071 A54 2.07134 0.00001 0.00000 0.00013 0.00013 2.07147 A55 1.92324 -0.00004 0.00000 -0.00021 -0.00021 1.92303 A56 1.92419 0.00019 0.00000 0.00030 0.00030 1.92449 A57 1.99312 -0.00016 0.00000 0.00011 0.00011 1.99323 A58 1.85317 -0.00002 0.00000 -0.00016 -0.00016 1.85301 A59 1.88227 0.00009 0.00000 -0.00021 -0.00021 1.88205 A60 1.88197 -0.00006 0.00000 0.00015 0.00015 1.88212 D1 0.05465 -0.00070 0.00000 0.01555 0.01556 0.07021 D2 -3.13986 -0.00017 0.00000 -0.01672 -0.01673 3.12659 D3 -3.10434 -0.00051 0.00000 0.01523 0.01524 -3.08910 D4 -0.01567 0.00002 0.00000 -0.01704 -0.01705 -0.03272 D5 2.17925 0.00000 0.00000 -0.01336 -0.01336 2.16590 D6 -2.06401 0.00007 0.00000 -0.01350 -0.01350 -2.07751 D7 0.05779 0.00002 0.00000 -0.01299 -0.01299 0.04479 D8 -0.94524 -0.00018 0.00000 -0.01304 -0.01304 -0.95828 D9 1.09469 -0.00012 0.00000 -0.01319 -0.01319 1.08150 D10 -3.06670 -0.00016 0.00000 -0.01268 -0.01268 -3.07939 D11 2.00712 0.00088 0.00000 0.00000 0.00001 2.00713 D12 -0.09672 0.00160 0.00000 0.03952 0.03953 -0.05719 D13 -2.33301 0.00149 0.00000 0.03601 0.03603 -2.29699 D14 -1.08231 0.00036 0.00000 0.03174 0.03173 -1.05058 D15 3.09703 0.00108 0.00000 0.07127 0.07126 -3.11489 D16 0.86073 0.00097 0.00000 0.06776 0.06775 0.92849 D17 1.08012 -0.00046 0.00000 -0.05109 -0.05103 1.02910 D18 -3.12363 -0.00025 0.00000 -0.04994 -0.04988 3.10967 D19 -1.03503 -0.00036 0.00000 -0.05127 -0.05120 -1.08623 D20 -1.00818 -0.00006 0.00000 -0.02440 -0.02448 -1.03266 D21 1.07125 0.00015 0.00000 -0.02325 -0.02333 1.04792 D22 -3.12333 0.00004 0.00000 -0.02457 -0.02466 3.13520 D23 -2.97472 -0.00014 0.00000 -0.04407 -0.04406 -3.01878 D24 -0.89529 0.00007 0.00000 -0.04292 -0.04291 -0.93820 D25 1.19331 -0.00004 0.00000 -0.04425 -0.04423 1.14908 D26 1.22892 -0.00030 0.00000 -0.00564 -0.00569 1.22323 D27 -0.87700 -0.00036 0.00000 -0.00477 -0.00483 -0.88183 D28 -2.94752 -0.00028 0.00000 -0.00532 -0.00537 -2.95290 D29 -3.08731 0.00031 0.00000 0.01026 0.01033 -3.07698 D30 1.08996 0.00025 0.00000 0.01113 0.01119 1.10115 D31 -0.98056 0.00033 0.00000 0.01058 0.01064 -0.96992 D32 -1.07859 -0.00002 0.00000 -0.00536 -0.00536 -1.08396 D33 3.09867 -0.00008 0.00000 -0.00449 -0.00450 3.09417 D34 1.02815 -0.00001 0.00000 -0.00504 -0.00504 1.02310 D35 -3.08860 -0.00005 0.00000 0.00519 0.00519 -3.08341 D36 -1.00533 -0.00003 0.00000 0.00480 0.00480 -1.00054 D37 1.07918 -0.00007 0.00000 0.00514 0.00514 1.08432 D38 -0.97137 0.00004 0.00000 0.00377 0.00377 -0.96760 D39 1.11190 0.00006 0.00000 0.00338 0.00338 1.11528 D40 -3.08677 0.00002 0.00000 0.00372 0.00372 -3.08305 D41 1.10944 0.00001 0.00000 0.00519 0.00519 1.11463 D42 -3.09048 0.00003 0.00000 0.00480 0.00480 -3.08568 D43 -1.00597 -0.00001 0.00000 0.00514 0.00514 -1.00083 D44 -3.05390 0.00016 0.00000 -0.00583 -0.00583 -3.05973 D45 -0.96925 0.00013 0.00000 -0.00533 -0.00533 -0.97458 D46 1.14151 0.00019 0.00000 -0.00591 -0.00591 1.13560 D47 1.11859 -0.00009 0.00000 -0.00478 -0.00478 1.11381 D48 -3.07994 -0.00011 0.00000 -0.00428 -0.00428 -3.08422 D49 -0.96918 -0.00006 0.00000 -0.00486 -0.00486 -0.97404 D50 -0.98371 -0.00003 0.00000 -0.00589 -0.00589 -0.98960 D51 1.10094 -0.00005 0.00000 -0.00539 -0.00539 1.09556 D52 -3.07149 0.00000 0.00000 -0.00597 -0.00597 -3.07745 D53 1.13553 -0.00009 0.00000 -0.00227 -0.00227 1.13326 D54 -2.00424 -0.00008 0.00000 -0.00192 -0.00192 -2.00616 D55 -3.04761 0.00010 0.00000 -0.00245 -0.00245 -3.05006 D56 0.09581 0.00011 0.00000 -0.00210 -0.00210 0.09370 D57 -0.95701 0.00001 0.00000 -0.00162 -0.00162 -0.95863 D58 2.18640 0.00002 0.00000 -0.00127 -0.00127 2.18513 D59 -3.13929 0.00001 0.00000 0.00018 0.00018 -3.13911 D60 0.00463 0.00001 0.00000 0.00006 0.00006 0.00470 D61 0.00057 0.00000 0.00000 -0.00015 -0.00015 0.00042 D62 -3.13869 0.00001 0.00000 -0.00027 -0.00027 -3.13896 D63 3.14046 -0.00001 0.00000 -0.00013 -0.00013 3.14032 D64 -0.00369 -0.00001 0.00000 -0.00012 -0.00012 -0.00381 D65 0.00063 0.00000 0.00000 0.00021 0.00021 0.00083 D66 3.13967 0.00000 0.00000 0.00022 0.00022 3.13989 D67 -0.00091 0.00000 0.00000 0.00007 0.00007 -0.00084 D68 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14118 D69 3.13838 0.00000 0.00000 0.00019 0.00019 3.13857 D70 -0.00190 0.00000 0.00000 0.00013 0.00013 -0.00177 D71 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D72 -3.14068 0.00000 0.00000 -0.00002 -0.00002 -3.14070 D73 3.14031 0.00000 0.00000 0.00002 0.00002 3.14033 D74 -0.00040 0.00000 0.00000 0.00004 0.00004 -0.00036 D75 0.00114 0.00000 0.00000 0.00010 0.00010 0.00124 D76 -3.14026 0.00000 0.00000 -0.00003 -0.00003 -3.14029 D77 -3.14133 0.00000 0.00000 0.00007 0.00007 -3.14125 D78 0.00045 0.00000 0.00000 -0.00006 -0.00006 0.00039 D79 -0.00149 0.00000 0.00000 -0.00019 -0.00019 -0.00168 D80 -3.14056 0.00000 0.00000 -0.00020 -0.00020 -3.14076 D81 3.13991 0.00000 0.00000 -0.00006 -0.00006 3.13985 D82 0.00085 0.00000 0.00000 -0.00007 -0.00007 0.00078 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.112923 0.001800 NO RMS Displacement 0.030471 0.001200 NO Predicted change in Energy=-1.840565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097265 0.114944 -0.150254 2 6 0 0.808100 0.911239 0.664973 3 6 0 1.759474 0.662254 1.814047 4 1 0 2.743967 1.028679 1.472681 5 6 0 1.980935 -0.794239 2.264563 6 1 0 2.367176 -1.416911 1.449470 7 1 0 2.713622 -0.831337 3.078482 8 1 0 1.058659 -1.257433 2.632454 9 14 0 1.291895 1.776056 3.316215 10 6 0 -0.335214 1.178449 4.074851 11 1 0 -0.659508 1.827831 4.896453 12 1 0 -1.124276 1.184545 3.313683 13 1 0 -0.264636 0.156496 4.464432 14 6 0 1.103147 3.581042 2.766203 15 1 0 0.919578 4.225019 3.634429 16 1 0 2.004971 3.954858 2.266505 17 1 0 0.262557 3.709279 2.074717 18 6 0 2.691825 1.679680 4.590773 19 6 0 3.972349 2.178158 4.280723 20 6 0 5.022083 2.118030 5.197624 21 6 0 4.815288 1.554025 6.458406 22 6 0 3.556420 1.053632 6.791896 23 6 0 2.511428 1.116657 5.867039 24 1 0 1.538920 0.720737 6.150390 25 1 0 3.387008 0.614085 7.771866 26 1 0 5.630548 1.506113 7.175895 27 1 0 5.999926 2.511282 4.930471 28 1 0 4.158259 2.625295 3.305293 29 6 0 -0.093821 -1.377706 -0.190946 30 1 0 -1.163588 -1.624430 -0.142525 31 1 0 0.270753 -1.782349 -1.145813 32 1 0 0.408777 -1.914128 0.612222 33 1 0 -0.465900 0.634924 -0.927859 34 1 0 0.746601 1.971873 0.412102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343118 0.000000 3 C 2.630773 1.512441 0.000000 4 H 3.236334 2.100897 1.104547 0.000000 5 C 3.194709 2.615891 1.540578 2.128926 0.000000 6 H 3.171465 2.909715 2.196622 2.474555 1.096029 7 H 4.262101 3.534489 2.177156 2.457474 1.095751 8 H 3.248255 2.938861 2.201393 3.067841 1.095667 9 Si 4.025275 2.830380 1.927613 2.462865 2.861322 10 C 4.378310 3.606361 3.124966 4.034238 3.540224 11 H 5.382931 4.571591 4.087943 4.893313 4.557854 12 H 3.825581 3.290051 3.292068 4.286828 3.828652 13 H 4.629041 4.019489 3.373033 4.331624 3.284191 14 C 4.640189 3.410288 3.139536 3.298491 4.490572 15 H 5.647366 4.450982 4.088094 4.268272 5.309987 16 H 4.921891 3.641569 3.332601 3.120704 4.749158 17 H 4.230492 3.180255 3.404859 3.702088 4.823954 18 C 5.626497 4.421632 3.100748 3.185752 3.469422 19 C 6.237522 4.969025 3.644074 3.273427 4.106796 20 C 7.540953 6.305468 4.920619 4.500188 5.131543 21 C 8.246519 7.073514 5.630571 5.424373 5.579984 22 C 7.812831 6.716601 5.306710 5.380962 5.137463 23 C 6.560444 5.477684 4.147127 4.401386 4.112272 24 H 6.491800 5.537164 4.342342 4.840240 4.194065 25 H 8.592527 7.566175 6.176309 6.345480 5.855835 26 H 9.285743 8.124161 6.666838 6.409910 6.537008 27 H 8.148473 6.907219 5.577853 4.975510 5.846865 28 H 5.893585 4.597048 3.439697 2.812094 4.185340 29 C 1.505381 2.604866 3.408245 4.075707 3.267196 30 H 2.148309 3.311982 4.195401 4.991680 4.046148 31 H 2.149641 3.289849 4.117420 4.568936 3.941034 32 H 2.189872 2.853934 3.147461 3.854039 2.540878 33 H 1.091881 2.058285 3.531442 4.027516 4.268614 34 H 2.045988 1.092094 2.169439 2.450289 3.550573 6 7 8 9 10 6 H 0.000000 7 H 1.765390 0.000000 8 H 1.771187 1.766183 0.000000 9 Si 3.851753 2.979315 3.118330 0.000000 10 C 4.575089 3.785154 3.155457 1.892128 0.000000 11 H 5.618796 4.664140 4.194835 2.511536 1.096309 12 H 4.736360 4.341493 3.345524 2.487524 1.096373 13 H 4.300238 3.430261 2.665792 2.522730 1.095966 14 C 5.320817 4.707465 4.840527 1.896342 3.090938 15 H 6.221010 5.393923 5.574996 2.497459 3.324164 16 H 5.445608 4.906033 5.310123 2.521418 4.056480 17 H 5.576574 5.256658 5.060936 2.517579 3.280696 18 C 4.422901 2.931331 3.889586 1.895677 3.111330 19 C 4.849443 3.476613 4.796839 2.876942 4.426839 20 C 5.795946 4.303315 5.803669 4.191771 5.553743 21 C 6.317369 4.640134 6.054293 4.726200 5.687711 22 C 6.004949 4.248866 5.374085 4.210740 4.747918 23 C 5.094575 3.407582 4.267246 2.903235 3.364391 24 H 5.230124 3.636685 4.064440 3.034348 2.833679 25 H 6.718459 4.956868 5.944522 5.058903 5.276491 26 H 7.210104 5.546253 7.013003 5.813253 6.731578 27 H 6.383176 5.040115 6.625724 5.031097 6.530125 28 H 4.794944 3.753228 5.013563 2.989543 4.782979 29 C 2.957872 4.343893 3.051928 4.915953 4.978878 30 H 3.878635 5.102611 3.574014 5.436504 5.131140 31 H 3.356193 4.971589 3.895079 5.797816 6.032318 32 H 2.187130 3.545022 2.221471 4.659284 4.701846 33 H 4.229426 5.320718 4.310583 4.733306 5.033846 34 H 3.896955 4.340131 3.931382 2.961345 3.900715 11 12 13 14 15 11 H 0.000000 12 H 1.770590 0.000000 13 H 1.770854 1.766377 0.000000 14 C 3.273938 3.317280 4.059842 0.000000 15 H 3.135719 3.677595 4.317887 1.096459 0.000000 16 H 4.305848 4.308527 4.940602 1.096688 1.766998 17 H 3.514576 3.135702 4.314039 1.095988 1.769284 18 C 3.368505 4.054473 3.328170 3.077033 3.245645 19 C 4.685719 5.281858 4.698182 3.534710 3.731856 20 C 5.696964 6.496026 5.686350 4.838416 4.869654 21 C 5.699830 6.730841 5.633351 5.614370 5.503237 22 C 4.686805 5.833012 4.563158 5.349070 5.194250 23 C 3.391555 4.443263 3.255111 4.203764 4.144931 24 H 2.762445 3.918499 2.532516 4.452411 4.358169 25 H 5.110330 6.368085 4.948031 6.251041 6.020419 26 H 6.698072 7.787666 6.627721 6.651922 6.490583 27 H 6.694500 7.424857 6.708722 5.459569 5.516028 28 H 5.136012 5.475492 5.196207 3.246195 3.627190 29 C 6.039627 4.461994 4.904640 5.896324 6.859373 30 H 6.128907 4.453903 5.020345 6.379320 7.267807 31 H 7.099843 5.534950 5.959917 6.690494 7.704555 32 H 5.787756 4.387472 4.424984 5.942951 6.861762 33 H 5.948371 4.327380 5.417213 4.978716 5.968485 34 H 4.701840 3.541079 4.554072 2.873733 3.935732 16 17 18 19 20 16 H 0.000000 17 H 1.770056 0.000000 18 C 3.324218 4.043656 0.000000 19 C 3.329312 4.579667 1.408671 0.000000 20 C 4.590028 5.910813 2.447554 1.395085 0.000000 21 C 5.588731 6.677515 2.830713 2.417104 1.396581 22 C 5.594933 6.336700 2.446304 2.782723 2.413051 23 C 4.612562 5.114764 1.406554 2.403637 2.784645 24 H 5.075560 5.212638 2.163601 3.397250 3.872030 25 H 6.586334 7.197216 3.426095 3.870016 3.400300 26 H 6.575962 7.726013 3.917789 3.403423 2.158293 27 H 5.014010 6.519811 3.427899 2.155044 1.087288 28 H 2.735593 4.226799 2.167273 1.089017 2.141127 29 C 6.235402 5.580112 6.322362 7.012398 8.211536 30 H 6.853587 5.949664 6.941575 7.771914 8.988087 31 H 6.896882 6.366307 7.124300 7.670380 8.833305 32 H 6.303133 5.812312 5.827231 6.550095 7.652894 33 H 5.227918 4.358643 6.443449 7.014909 8.356979 34 H 2.992414 2.452991 4.618503 5.041254 6.418904 21 22 23 24 25 21 C 0.000000 22 C 1.395119 0.000000 23 C 2.418424 1.396904 0.000000 24 H 3.394677 2.143048 1.087572 0.000000 25 H 2.156072 1.087310 2.155825 2.460892 0.000000 26 H 1.087076 2.157359 3.404950 4.290675 2.486838 27 H 2.157382 3.400054 3.871919 4.959318 4.301188 28 H 3.394323 3.871529 3.398615 4.310783 4.958837 29 C 8.769736 8.245953 7.050415 6.876179 8.915703 30 H 9.456311 8.805492 7.558715 7.239070 9.399811 31 H 9.466169 9.046858 7.912330 7.817178 9.745714 32 H 8.100820 7.543449 6.420273 6.236268 8.156115 33 H 9.126478 8.714872 7.434191 7.357192 9.514754 34 H 7.299768 7.031360 5.796754 5.926302 7.936086 26 27 28 29 30 26 H 0.000000 27 H 2.487717 0.000000 28 H 4.289727 2.458849 0.000000 29 C 9.764996 8.859283 6.806459 0.000000 30 H 10.465173 9.703367 7.633457 1.098917 0.000000 31 H 10.430350 9.390417 7.372407 1.099283 1.757516 32 H 9.057965 8.336215 6.474381 1.088775 1.768021 33 H 10.178235 8.924554 6.577538 2.175354 2.491625 34 H 8.355763 6.950112 4.520723 3.505660 4.109723 31 32 33 34 31 H 0.000000 32 H 1.768363 0.000000 33 H 2.536409 3.103961 0.000000 34 H 4.092397 3.905787 2.247907 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1398832 0.3128201 0.3003736 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1866666082 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002880 0.004357 -0.002966 Rot= 1.000000 -0.000352 0.000202 -0.000208 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) = -796.934383649 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 -0.002673663 0.000110461 0.002276888 2 6 0.004225748 0.000488553 -0.003438798 3 6 -0.000901295 -0.003285023 0.000057877 4 1 -0.000656357 0.002824241 0.001208026 5 6 -0.000028639 -0.000115214 -0.000063905 6 1 -0.000034165 -0.000011322 -0.000028880 7 1 0.000007555 -0.000005430 -0.000005030 8 1 0.000026387 -0.000006468 -0.000008501 9 14 0.000018188 -0.000005969 -0.000033260 10 6 0.000017171 -0.000000212 -0.000003351 11 1 -0.000004545 0.000000479 -0.000000272 12 1 -0.000003522 -0.000002295 0.000003509 13 1 -0.000002794 0.000004970 0.000004435 14 6 -0.000020158 -0.000003579 -0.000011020 15 1 -0.000003125 0.000000616 0.000003473 16 1 -0.000000817 -0.000013949 0.000005379 17 1 0.000011461 0.000006448 -0.000000097 18 6 0.000001146 0.000003156 0.000001956 19 6 0.000021087 0.000012065 -0.000000375 20 6 -0.000010799 0.000001478 -0.000029900 21 6 -0.000012522 0.000008894 0.000013731 22 6 0.000010101 -0.000013277 -0.000002338 23 6 0.000010283 0.000013912 -0.000000607 24 1 -0.000007999 0.000000287 0.000006238 25 1 0.000000177 0.000001451 0.000000677 26 1 0.000001760 0.000006668 -0.000005293 27 1 0.000003864 0.000002126 0.000003410 28 1 -0.000001890 -0.000000161 0.000008138 29 6 -0.000008349 0.000029327 -0.000015183 30 1 0.000033970 -0.000021858 0.000002937 31 1 -0.000012100 -0.000026230 -0.000001257 32 1 0.000050011 -0.000005602 0.000079326 33 1 0.000009310 0.000010322 0.000001721 34 1 -0.000065479 -0.000008867 -0.000029657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225748 RMS 0.000790782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443964 RMS 0.000300207 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= -1.81D-04 DEPred=-1.84D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.2495D+00 5.4903D-01 Trust test= 9.81D-01 RLast= 1.83D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00097 0.00109 0.00138 0.00164 Eigenvalues --- 0.00386 0.01263 0.01360 0.01879 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02218 0.02233 Eigenvalues --- 0.02313 0.02395 0.02508 0.02901 0.02945 Eigenvalues --- 0.03172 0.03509 0.04124 0.04643 0.04991 Eigenvalues --- 0.05250 0.05334 0.05479 0.05577 0.05641 Eigenvalues --- 0.06927 0.06996 0.08608 0.09526 0.11936 Eigenvalues --- 0.12966 0.13030 0.13678 0.13877 0.14555 Eigenvalues --- 0.14992 0.15645 0.15685 0.15955 0.15978 Eigenvalues --- 0.16006 0.16012 0.16023 0.16096 0.16120 Eigenvalues --- 0.16383 0.16466 0.16697 0.16864 0.17349 Eigenvalues --- 0.18377 0.18803 0.19795 0.20074 0.20125 Eigenvalues --- 0.20301 0.21979 0.22012 0.23315 0.28317 Eigenvalues --- 0.30493 0.33529 0.33784 0.33820 0.33846 Eigenvalues --- 0.34007 0.34039 0.34083 0.34105 0.34130 Eigenvalues --- 0.34223 0.34280 0.34526 0.34598 0.34731 Eigenvalues --- 0.34762 0.35015 0.35094 0.35127 0.35129 Eigenvalues --- 0.35153 0.35162 0.41343 0.41404 0.43985 Eigenvalues --- 0.45575 0.45957 0.46404 0.46596 0.63106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.88072284D-06 EMin= 8.39192174D-04 Quartic linear search produced a step of 0.01053. Iteration 1 RMS(Cart)= 0.00435306 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 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 2.53813 -0.00011 0.00000 0.00000 0.00000 2.53812 R2 2.84476 0.00001 0.00000 0.00008 0.00008 2.84484 R3 2.06336 0.00000 0.00000 -0.00001 -0.00002 2.06334 R4 2.85810 -0.00003 -0.00003 0.00029 0.00026 2.85836 R5 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R6 2.08729 -0.00002 0.00000 -0.00005 -0.00006 2.08724 R7 2.91127 0.00010 -0.00002 0.00040 0.00039 2.91166 R8 3.64266 -0.00002 0.00001 -0.00032 -0.00030 3.64236 R9 2.07120 0.00002 0.00000 -0.00003 -0.00003 2.07117 R10 2.07067 0.00000 0.00000 -0.00003 -0.00003 2.07064 R11 2.07051 -0.00002 0.00000 -0.00003 -0.00003 2.07048 R12 3.57560 -0.00001 0.00000 -0.00004 -0.00004 3.57556 R13 3.58357 -0.00001 0.00000 -0.00002 -0.00002 3.58355 R14 3.58231 0.00001 0.00000 0.00006 0.00006 3.58237 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07184 0.00000 0.00000 0.00000 -0.00001 2.07184 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R19 2.07244 -0.00001 0.00000 -0.00001 -0.00001 2.07243 R20 2.07112 -0.00001 0.00000 -0.00004 -0.00004 2.07108 R21 2.66200 0.00001 0.00000 0.00003 0.00003 2.66203 R22 2.65800 0.00000 0.00000 0.00001 0.00001 2.65801 R23 2.63633 -0.00001 0.00000 -0.00003 -0.00003 2.63630 R24 2.05794 -0.00001 0.00000 -0.00002 -0.00002 2.05792 R25 2.63916 0.00001 0.00000 0.00003 0.00003 2.63919 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63639 -0.00001 0.00000 -0.00002 -0.00002 2.63637 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05521 0.00001 0.00000 0.00001 0.00001 2.05523 R32 2.07665 -0.00003 0.00000 -0.00007 -0.00007 2.07658 R33 2.07734 0.00001 0.00000 0.00003 0.00002 2.07737 R34 2.05749 0.00008 0.00000 0.00006 0.00006 2.05755 A1 2.30695 -0.00025 -0.00001 -0.00052 -0.00052 2.30643 A2 2.00743 0.00011 0.00000 0.00014 0.00015 2.00758 A3 1.96869 0.00014 0.00000 0.00038 0.00038 1.96907 A4 2.34123 -0.00037 0.00001 -0.00083 -0.00082 2.34041 A5 1.98826 0.00020 0.00000 -0.00001 -0.00001 1.98825 A6 1.95112 0.00025 -0.00003 0.00092 0.00089 1.95201 A7 1.84548 0.00006 -0.00002 0.00045 0.00042 1.84591 A8 2.05809 0.00004 -0.00006 -0.00060 -0.00066 2.05744 A9 1.92235 -0.00026 0.00008 -0.00052 -0.00043 1.92192 A10 1.85031 0.00081 -0.00028 -0.00051 -0.00079 1.84952 A11 1.83938 -0.00094 0.00030 -0.00006 0.00025 1.83962 A12 1.93185 0.00020 0.00001 0.00124 0.00124 1.93309 A13 1.95012 -0.00002 -0.00002 -0.00020 -0.00022 1.94990 A14 1.92341 0.00001 -0.00002 -0.00020 -0.00022 1.92319 A15 1.95721 0.00002 0.00002 0.00034 0.00037 1.95757 A16 1.87290 0.00001 0.00003 0.00018 0.00021 1.87311 A17 1.88196 -0.00002 0.00000 -0.00009 -0.00009 1.88187 A18 1.87457 -0.00001 -0.00002 -0.00004 -0.00005 1.87452 A19 1.91617 0.00000 0.00000 0.00002 0.00002 1.91619 A20 1.92634 -0.00002 -0.00001 -0.00062 -0.00063 1.92571 A21 1.89172 0.00003 0.00000 0.00074 0.00074 1.89246 A22 1.90850 0.00001 0.00000 0.00014 0.00014 1.90864 A23 1.92775 -0.00001 0.00000 -0.00007 -0.00006 1.92768 A24 1.89326 -0.00001 0.00001 -0.00022 -0.00021 1.89305 A25 1.94741 0.00000 0.00000 0.00000 0.00000 1.94740 A26 1.91642 0.00000 -0.00001 0.00002 0.00001 1.91643 A27 1.96238 0.00001 0.00001 0.00010 0.00011 1.96249 A28 1.87980 0.00000 0.00000 -0.00006 -0.00006 1.87975 A29 1.88072 0.00000 0.00000 -0.00004 -0.00004 1.88068 A30 1.87373 0.00000 0.00000 -0.00004 -0.00003 1.87370 A31 1.92413 0.00000 0.00001 0.00004 0.00004 1.92417 A32 1.95492 -0.00002 0.00000 -0.00051 -0.00050 1.95442 A33 1.95056 0.00002 -0.00002 0.00044 0.00043 1.95099 A34 1.87368 0.00001 0.00000 -0.00001 -0.00001 1.87368 A35 1.87808 0.00000 0.00001 0.00004 0.00005 1.87813 A36 1.87898 0.00000 0.00000 -0.00001 -0.00001 1.87897 A37 2.10056 0.00001 0.00000 0.00022 0.00022 2.10078 A38 2.13614 -0.00001 0.00000 -0.00023 -0.00023 2.13591 A39 2.04648 0.00000 0.00000 0.00001 0.00001 2.04649 A40 2.12244 0.00000 0.00000 -0.00004 -0.00004 2.12240 A41 2.09165 0.00000 0.00000 0.00002 0.00002 2.09167 A42 2.06909 0.00000 0.00000 0.00003 0.00003 2.06912 A43 2.09361 0.00000 0.00000 0.00002 0.00002 2.09363 A44 2.09397 0.00001 0.00000 0.00007 0.00007 2.09404 A45 2.09560 -0.00001 0.00000 -0.00009 -0.00009 2.09551 A46 2.08778 0.00000 0.00000 0.00002 0.00002 2.08780 A47 2.09739 -0.00001 0.00000 -0.00005 -0.00005 2.09734 A48 2.09802 0.00000 0.00000 0.00003 0.00003 2.09805 A49 2.09506 -0.00001 0.00000 -0.00004 -0.00004 2.09502 A50 2.09558 0.00001 0.00000 0.00002 0.00002 2.09561 A51 2.09255 0.00000 0.00000 0.00002 0.00002 2.09256 A52 2.12100 0.00000 0.00000 0.00002 0.00002 2.12103 A53 2.09071 0.00000 0.00000 -0.00002 -0.00002 2.09069 A54 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07146 A55 1.92303 0.00004 0.00000 0.00014 0.00014 1.92317 A56 1.92449 0.00005 0.00000 0.00037 0.00037 1.92486 A57 1.99323 -0.00008 0.00000 -0.00035 -0.00035 1.99288 A58 1.85301 -0.00003 0.00000 -0.00012 -0.00012 1.85289 A59 1.88205 0.00000 0.00000 -0.00010 -0.00010 1.88195 A60 1.88212 0.00001 0.00000 0.00006 0.00006 1.88218 D1 0.07021 -0.00065 0.00016 -0.00074 -0.00057 0.06963 D2 3.12659 0.00063 -0.00018 0.00059 0.00042 3.12701 D3 -3.08910 -0.00064 0.00016 -0.00047 -0.00031 -3.08941 D4 -0.03272 0.00064 -0.00018 0.00086 0.00068 -0.03204 D5 2.16590 -0.00001 -0.00014 0.00249 0.00235 2.16824 D6 -2.07751 0.00001 -0.00014 0.00265 0.00251 -2.07500 D7 0.04479 0.00000 -0.00014 0.00276 0.00262 0.04742 D8 -0.95828 -0.00002 -0.00014 0.00223 0.00209 -0.95620 D9 1.08150 0.00000 -0.00014 0.00239 0.00225 1.08375 D10 -3.07939 0.00000 -0.00013 0.00250 0.00237 -3.07702 D11 2.00713 0.00244 0.00000 0.00000 0.00000 2.00713 D12 -0.05719 0.00134 0.00042 0.00068 0.00109 -0.05609 D13 -2.29699 0.00126 0.00038 -0.00007 0.00031 -2.29668 D14 -1.05058 0.00118 0.00033 -0.00128 -0.00095 -1.05152 D15 -3.11489 0.00008 0.00075 -0.00060 0.00015 -3.11475 D16 0.92849 0.00000 0.00071 -0.00135 -0.00064 0.92785 D17 1.02910 0.00026 -0.00054 -0.00186 -0.00239 1.02670 D18 3.10967 0.00027 -0.00053 -0.00189 -0.00242 3.10725 D19 -1.08623 0.00028 -0.00054 -0.00185 -0.00239 -1.08862 D20 -1.03266 -0.00045 -0.00026 -0.00168 -0.00194 -1.03460 D21 1.04792 -0.00044 -0.00025 -0.00172 -0.00197 1.04595 D22 3.13520 -0.00042 -0.00026 -0.00168 -0.00194 3.13326 D23 -3.01878 0.00012 -0.00046 -0.00194 -0.00240 -3.02118 D24 -0.93820 0.00013 -0.00045 -0.00198 -0.00243 -0.94063 D25 1.14908 0.00014 -0.00047 -0.00193 -0.00240 1.14668 D26 1.22323 0.00018 -0.00006 -0.00423 -0.00429 1.21893 D27 -0.88183 0.00018 -0.00005 -0.00402 -0.00408 -0.88590 D28 -2.95290 0.00019 -0.00006 -0.00385 -0.00390 -2.95680 D29 -3.07698 -0.00036 0.00011 -0.00398 -0.00387 -3.08085 D30 1.10115 -0.00036 0.00012 -0.00377 -0.00366 1.09749 D31 -0.96992 -0.00036 0.00011 -0.00360 -0.00348 -0.97340 D32 -1.08396 0.00017 -0.00006 -0.00402 -0.00408 -1.08803 D33 3.09417 0.00017 -0.00005 -0.00381 -0.00386 3.09031 D34 1.02310 0.00018 -0.00005 -0.00364 -0.00369 1.01942 D35 -3.08341 0.00002 0.00005 0.00227 0.00233 -3.08108 D36 -1.00054 0.00001 0.00005 0.00221 0.00226 -0.99828 D37 1.08432 0.00002 0.00005 0.00224 0.00230 1.08662 D38 -0.96760 0.00000 0.00004 0.00161 0.00165 -0.96594 D39 1.11528 0.00000 0.00004 0.00155 0.00158 1.11686 D40 -3.08305 0.00000 0.00004 0.00159 0.00162 -3.08143 D41 1.11463 -0.00001 0.00005 0.00139 0.00144 1.11607 D42 -3.08568 -0.00001 0.00005 0.00132 0.00138 -3.08431 D43 -1.00083 -0.00001 0.00005 0.00136 0.00142 -0.99942 D44 -3.05973 0.00000 -0.00006 -0.00239 -0.00245 -3.06218 D45 -0.97458 -0.00001 -0.00006 -0.00270 -0.00275 -0.97733 D46 1.13560 -0.00001 -0.00006 -0.00276 -0.00282 1.13278 D47 1.11381 0.00000 -0.00005 -0.00212 -0.00217 1.11165 D48 -3.08422 -0.00001 -0.00005 -0.00243 -0.00247 -3.08669 D49 -0.97404 -0.00001 -0.00005 -0.00249 -0.00254 -0.97658 D50 -0.98960 0.00001 -0.00006 -0.00198 -0.00204 -0.99164 D51 1.09556 0.00001 -0.00006 -0.00229 -0.00235 1.09321 D52 -3.07745 0.00000 -0.00006 -0.00235 -0.00242 -3.07987 D53 1.13326 -0.00001 -0.00002 -0.00186 -0.00188 1.13138 D54 -2.00616 -0.00001 -0.00002 -0.00242 -0.00244 -2.00860 D55 -3.05006 0.00001 -0.00003 -0.00141 -0.00143 -3.05149 D56 0.09370 0.00000 -0.00002 -0.00197 -0.00199 0.09171 D57 -0.95863 0.00001 -0.00002 -0.00141 -0.00143 -0.96006 D58 2.18513 0.00000 -0.00001 -0.00198 -0.00199 2.18314 D59 -3.13911 -0.00001 0.00000 -0.00062 -0.00062 -3.13973 D60 0.00470 0.00000 0.00000 -0.00051 -0.00051 0.00419 D61 0.00042 0.00000 0.00000 -0.00008 -0.00008 0.00034 D62 -3.13896 0.00000 0.00000 0.00003 0.00002 -3.13893 D63 3.14032 0.00000 0.00000 0.00058 0.00058 3.14090 D64 -0.00381 0.00000 0.00000 0.00050 0.00049 -0.00332 D65 0.00083 0.00000 0.00000 0.00003 0.00003 0.00087 D66 3.13989 0.00000 0.00000 -0.00005 -0.00005 3.13984 D67 -0.00084 0.00000 0.00000 -0.00003 -0.00003 -0.00086 D68 -3.14118 0.00000 0.00000 0.00011 0.00011 -3.14107 D69 3.13857 0.00000 0.00000 -0.00014 -0.00013 3.13844 D70 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D71 -0.00001 0.00000 0.00000 0.00019 0.00019 0.00018 D72 -3.14070 0.00000 0.00000 0.00011 0.00011 -3.14058 D73 3.14033 0.00000 0.00000 0.00006 0.00006 3.14039 D74 -0.00036 0.00000 0.00000 -0.00002 -0.00002 -0.00038 D75 0.00124 -0.00001 0.00000 -0.00025 -0.00025 0.00100 D76 -3.14029 0.00000 0.00000 -0.00008 -0.00008 -3.14037 D77 -3.14125 0.00000 0.00000 -0.00017 -0.00017 -3.14142 D78 0.00039 0.00000 0.00000 0.00001 0.00000 0.00040 D79 -0.00168 0.00000 0.00000 0.00014 0.00013 -0.00155 D80 -3.14076 0.00001 0.00000 0.00022 0.00022 -3.14055 D81 3.13985 0.00000 0.00000 -0.00004 -0.00004 3.13982 D82 0.00078 0.00000 0.00000 0.00005 0.00005 0.00082 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.016188 0.001800 NO RMS Displacement 0.004353 0.001200 NO Predicted change in Energy=-9.578539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093118 0.113663 -0.147590 2 6 0 0.804056 0.912085 0.665459 3 6 0 1.759191 0.664721 1.811944 4 1 0 2.742118 1.033256 1.468437 5 6 0 1.985534 -0.792085 2.259711 6 1 0 2.369034 -1.412869 1.441906 7 1 0 2.722188 -0.828553 3.070049 8 1 0 1.066099 -1.257774 2.631494 9 14 0 1.292392 1.776808 3.315418 10 6 0 -0.335258 1.179540 4.073104 11 1 0 -0.660304 1.829451 4.894001 12 1 0 -1.123712 1.185092 3.311305 13 1 0 -0.265015 0.157859 4.463448 14 6 0 1.105054 3.582294 2.766605 15 1 0 0.919418 4.225530 3.634951 16 1 0 2.008445 3.956127 2.269772 17 1 0 0.266480 3.711594 2.072904 18 6 0 2.691745 1.679020 4.590547 19 6 0 3.973214 2.175416 4.280994 20 6 0 5.022107 2.114710 5.198795 21 6 0 4.813513 1.552256 6.459992 22 6 0 3.553759 1.053766 6.792930 23 6 0 2.509589 1.117410 5.867192 24 1 0 1.536282 0.723168 6.150166 25 1 0 3.382968 0.615375 7.773180 26 1 0 5.628142 1.504030 7.178172 27 1 0 6.000720 2.506400 4.932157 28 1 0 4.160489 2.621420 3.305319 29 6 0 -0.093099 -1.379676 -0.187123 30 1 0 -1.161937 -1.630023 -0.137672 31 1 0 0.272078 -1.784166 -1.141840 32 1 0 0.411833 -1.913561 0.616313 33 1 0 -0.473875 0.631791 -0.923637 34 1 0 0.738221 1.972567 0.413060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343116 0.000000 3 C 2.630445 1.512581 0.000000 4 H 3.236418 2.101319 1.104518 0.000000 5 C 3.193230 2.615670 1.540783 2.128475 0.000000 6 H 3.168058 2.908168 2.196638 2.474555 1.096016 7 H 4.260632 3.534276 2.177168 2.455991 1.095736 8 H 3.248205 2.939770 2.201823 3.067663 1.095650 9 Si 4.024517 2.829930 1.927453 2.462907 2.862547 10 C 4.374227 3.603001 3.124837 4.034344 3.544260 11 H 5.378588 4.567984 4.087741 4.893351 4.562060 12 H 3.820025 3.285014 3.290897 4.285307 3.831773 13 H 4.625136 4.017025 3.374136 4.333504 3.289957 14 C 4.641977 3.411074 3.138710 3.295878 4.490810 15 H 5.647817 4.450854 4.087534 4.266923 5.310777 16 H 4.927134 3.645623 3.332430 3.118267 4.748279 17 H 4.231520 3.179173 3.402900 3.696980 4.824228 18 C 5.626113 4.422429 3.101466 3.188591 3.469566 19 C 6.238456 4.971083 3.644216 3.275760 4.103964 20 C 7.542079 6.307884 4.921366 4.503716 5.129176 21 C 8.246929 7.075464 5.632136 5.429149 5.579944 22 C 7.812211 6.717651 5.308677 5.386038 5.139705 23 C 6.559302 5.478049 4.148862 4.405700 4.115182 24 H 6.489681 5.536593 4.344339 4.844459 4.199222 25 H 8.591474 7.566936 6.178627 6.350992 5.859361 26 H 9.286356 8.126355 6.668555 6.414970 6.536972 27 H 8.150386 6.910273 5.578358 4.978554 5.843261 28 H 5.895332 4.599601 3.438760 2.812148 4.180400 29 C 1.505423 2.604602 3.406876 4.074503 3.263889 30 H 2.148418 3.312471 4.195217 4.991422 4.044275 31 H 2.149956 3.289240 4.115020 4.566455 3.935823 32 H 2.189695 2.853162 3.145226 3.852282 2.536730 33 H 1.091873 2.058372 3.531440 4.028126 4.267296 34 H 2.045974 1.092090 2.170188 2.451882 3.550944 6 7 8 9 10 6 H 0.000000 7 H 1.765502 0.000000 8 H 1.771105 1.766123 0.000000 9 Si 3.852693 2.982017 3.118918 0.000000 10 C 4.577881 3.792959 3.159517 1.892106 0.000000 11 H 5.621965 4.672583 4.198853 2.511517 1.096316 12 H 4.737439 4.347863 3.350374 2.487510 1.096370 13 H 4.305243 3.440632 2.670568 2.522793 1.095963 14 C 5.320162 4.707735 4.842110 1.896331 3.091062 15 H 6.221123 5.395632 5.576295 2.497488 3.323288 16 H 5.444402 4.903370 5.310708 2.521020 4.056401 17 H 5.574856 5.257160 5.064191 2.517883 3.282406 18 C 4.424687 2.932705 3.886563 1.895707 3.111266 19 C 4.848671 3.472072 4.791551 2.877157 4.426954 20 C 5.796277 4.299300 5.797817 4.191903 5.553655 21 C 6.320494 4.640432 6.049528 4.726210 5.687355 22 C 6.010102 4.253760 5.371147 4.210659 4.747391 23 C 5.099532 3.414085 4.265548 2.903088 3.363891 24 H 5.236778 3.647099 4.065250 3.034046 2.832865 25 H 6.725093 4.963970 5.942517 5.058762 5.275799 26 H 7.213518 5.546367 7.008002 5.813261 6.731188 27 H 6.382137 5.033699 6.619104 5.031352 6.530172 28 H 4.791358 3.745180 5.007737 2.989891 4.783331 29 C 2.952446 4.340363 3.050115 4.914344 4.975718 30 H 3.874271 5.100810 3.573653 5.436365 5.129102 31 H 3.348257 4.965506 3.891735 5.795578 6.028935 32 H 2.182414 3.540594 2.217899 4.656112 4.698386 33 H 4.225939 5.319488 4.310560 4.732901 5.028585 34 H 3.896055 4.340735 3.932435 2.961268 3.895789 11 12 13 14 15 11 H 0.000000 12 H 1.770557 0.000000 13 H 1.770833 1.766352 0.000000 14 C 3.273341 3.318233 4.059941 0.000000 15 H 3.133995 3.677416 4.316855 1.096467 0.000000 16 H 4.304829 4.309737 4.940413 1.096681 1.766995 17 H 3.515676 3.138389 4.315811 1.095968 1.769307 18 C 3.369117 4.054397 3.327539 3.076817 3.246386 19 C 4.686679 5.282016 4.697490 3.535396 3.734436 20 C 5.697724 6.495991 5.685390 4.838663 4.871676 21 C 5.700162 6.730504 5.632227 5.613808 5.503747 22 C 4.686784 5.832469 4.562036 5.347981 5.193521 23 C 3.391507 4.442748 3.254176 4.202619 4.143905 24 H 2.761667 3.917662 2.531653 4.450735 4.355843 25 H 5.109961 6.367344 4.946861 6.249584 6.018907 26 H 6.698350 7.787292 6.626553 6.651273 6.490999 27 H 6.695443 7.424995 6.707814 5.460285 5.518857 28 H 5.137234 5.475934 5.195718 3.247949 3.631304 29 C 6.036393 4.458609 4.901161 5.897560 6.859429 30 H 6.126772 4.452165 5.017100 6.382971 7.269954 31 H 7.096403 5.531294 5.956440 6.690940 7.704104 32 H 5.784309 4.384350 4.421465 5.942115 6.859902 33 H 5.942563 4.320088 5.411923 4.981603 5.969669 34 H 4.696294 3.533657 4.550306 2.874884 3.935639 16 17 18 19 20 16 H 0.000000 17 H 1.770027 0.000000 18 C 3.322366 4.043735 0.000000 19 C 3.328103 4.579889 1.408685 0.000000 20 C 4.588263 5.910772 2.447524 1.395070 0.000000 21 C 5.586140 6.677185 2.830688 2.417119 1.396597 22 C 5.592017 6.336316 2.446324 2.782779 2.413071 23 C 4.609869 5.114484 1.406559 2.403664 2.784620 24 H 5.072714 5.212212 2.163599 3.397273 3.872011 25 H 6.583118 7.196681 3.426118 3.870075 3.400329 26 H 6.573233 7.725576 3.917761 3.403408 2.158273 27 H 5.012811 6.519918 3.427910 2.155074 1.087291 28 H 2.735890 4.227367 2.167288 1.089006 2.141120 29 C 6.238879 5.581940 6.319581 7.009825 8.208786 30 H 6.859460 5.954822 6.939502 7.770184 8.985728 31 H 6.899640 6.366945 7.121004 7.667061 8.829930 32 H 6.303677 5.812500 5.822300 6.544697 7.647270 33 H 5.235550 4.360341 6.443916 7.017661 8.359966 34 H 2.999226 2.449865 4.621019 5.046508 6.424573 21 22 23 24 25 21 C 0.000000 22 C 1.395106 0.000000 23 C 2.418382 1.396901 0.000000 24 H 3.394646 2.143047 1.087578 0.000000 25 H 2.156077 1.087312 2.155835 2.460903 0.000000 26 H 1.087073 2.157363 3.404926 4.290671 2.486875 27 H 2.157343 3.400035 3.871896 4.959301 4.301163 28 H 3.394336 3.871574 3.398633 4.310798 4.958885 29 C 8.766711 8.242715 7.047279 6.872996 8.912334 30 H 9.453152 8.801918 7.555586 7.235662 9.395720 31 H 9.462780 9.043443 7.908990 7.813980 9.742331 32 H 8.095386 7.538390 6.415535 6.232195 8.151313 33 H 9.128073 8.714660 7.433185 7.354439 9.513681 34 H 7.304112 7.033788 5.797981 5.925562 7.937759 26 27 28 29 30 26 H 0.000000 27 H 2.487598 0.000000 28 H 4.289704 2.458919 0.000000 29 C 9.761964 8.856819 6.804332 0.000000 30 H 10.461790 9.701383 7.632639 1.098879 0.000000 31 H 10.426997 9.387211 7.369271 1.099296 1.757417 32 H 9.052503 8.330560 6.469098 1.088806 1.767948 33 H 10.180114 8.928878 6.581794 2.175647 2.491380 34 H 8.360478 6.957091 4.527481 3.505544 4.110056 31 32 33 34 31 H 0.000000 32 H 1.768439 0.000000 33 H 2.537894 3.103988 0.000000 34 H 4.092437 3.905103 2.248025 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1398050 0.3129057 0.3003855 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2083018934 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000557 0.000515 -0.000101 Rot= 1.000000 0.000021 0.000033 0.000120 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) = -796.934384564 A.U. after 7 cycles NFock= 7 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 -0.002648712 0.000075512 0.002275729 2 6 0.004194417 0.000449862 -0.003399892 3 6 -0.000891008 -0.003391638 -0.000032579 4 1 -0.000666831 0.002878002 0.001171033 5 6 -0.000005722 -0.000014788 0.000009005 6 1 -0.000000805 0.000006375 -0.000002022 7 1 0.000004598 -0.000004983 0.000000192 8 1 0.000007159 0.000007905 0.000004264 9 14 0.000011302 -0.000013945 -0.000002040 10 6 -0.000001310 0.000004670 0.000004262 11 1 0.000001057 -0.000003547 0.000002084 12 1 0.000003000 -0.000002024 -0.000000596 13 1 0.000003749 -0.000003800 -0.000000724 14 6 0.000000819 0.000002190 -0.000000116 15 1 -0.000002753 -0.000001104 -0.000002307 16 1 -0.000001475 0.000000321 -0.000000708 17 1 -0.000003741 0.000001793 0.000005827 18 6 -0.000004591 -0.000001363 0.000000779 19 6 0.000001759 0.000006103 0.000001741 20 6 -0.000001364 0.000004581 -0.000006223 21 6 0.000001576 0.000000220 -0.000001302 22 6 0.000004277 0.000001967 -0.000000077 23 6 0.000003612 0.000008196 -0.000004775 24 1 -0.000000345 -0.000000800 0.000002121 25 1 0.000000620 0.000002278 -0.000001184 26 1 0.000002281 0.000003187 -0.000002633 27 1 0.000000075 0.000002382 -0.000004209 28 1 -0.000000391 0.000000866 -0.000000470 29 6 -0.000010825 0.000004699 -0.000006944 30 1 0.000007257 -0.000002556 0.000003062 31 1 -0.000002064 -0.000006727 -0.000003295 32 1 -0.000001951 -0.000004320 0.000000081 33 1 0.000002847 -0.000000522 -0.000001149 34 1 -0.000006518 -0.000008990 -0.000006934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194417 RMS 0.000791833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472824 RMS 0.000298912 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= -9.14D-07 DEPred=-9.58D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.83D-02 DXMaxT set to 7.43D-01 ITU= 0 1 0 Eigenvalues --- 0.00084 0.00100 0.00109 0.00141 0.00169 Eigenvalues --- 0.00375 0.01257 0.01361 0.01881 0.02004 Eigenvalues --- 0.02083 0.02134 0.02146 0.02220 0.02235 Eigenvalues --- 0.02312 0.02394 0.02508 0.02908 0.02956 Eigenvalues --- 0.03162 0.03509 0.04120 0.04645 0.05005 Eigenvalues --- 0.05250 0.05326 0.05478 0.05579 0.05661 Eigenvalues --- 0.06931 0.06994 0.08584 0.09565 0.11947 Eigenvalues --- 0.12935 0.13139 0.13658 0.13885 0.14604 Eigenvalues --- 0.14970 0.15545 0.15687 0.15954 0.15981 Eigenvalues --- 0.15994 0.16006 0.16023 0.16073 0.16138 Eigenvalues --- 0.16346 0.16461 0.16711 0.16870 0.17359 Eigenvalues --- 0.18475 0.18890 0.19804 0.19938 0.20103 Eigenvalues --- 0.20340 0.21979 0.22012 0.23316 0.28246 Eigenvalues --- 0.30648 0.33559 0.33751 0.33824 0.33845 Eigenvalues --- 0.34002 0.34039 0.34081 0.34105 0.34129 Eigenvalues --- 0.34210 0.34286 0.34527 0.34599 0.34730 Eigenvalues --- 0.34734 0.34996 0.35096 0.35127 0.35129 Eigenvalues --- 0.35153 0.35162 0.41343 0.41406 0.43962 Eigenvalues --- 0.45565 0.45804 0.46241 0.46425 0.62485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.10567184D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95593 0.04407 Iteration 1 RMS(Cart)= 0.00143438 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53812 -0.00001 0.00000 -0.00002 -0.00002 2.53810 R2 2.84484 0.00000 0.00000 0.00000 0.00000 2.84484 R3 2.06334 0.00000 0.00000 0.00000 0.00001 2.06335 R4 2.85836 -0.00002 -0.00001 -0.00005 -0.00006 2.85830 R5 2.06375 -0.00001 0.00000 -0.00002 -0.00002 2.06373 R6 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R7 2.91166 0.00001 -0.00002 0.00007 0.00005 2.91171 R8 3.64236 0.00000 0.00001 -0.00010 -0.00008 3.64228 R9 2.07117 0.00000 0.00000 -0.00002 -0.00002 2.07115 R10 2.07064 0.00000 0.00000 0.00001 0.00002 2.07066 R11 2.07048 -0.00001 0.00000 -0.00003 -0.00003 2.07045 R12 3.57556 0.00000 0.00000 -0.00002 -0.00002 3.57554 R13 3.58355 0.00000 0.00000 0.00002 0.00002 3.58356 R14 3.58237 0.00000 0.00000 -0.00003 -0.00003 3.58234 R15 2.07174 0.00000 0.00000 0.00000 0.00000 2.07173 R16 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R19 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R20 2.07108 0.00000 0.00000 -0.00001 0.00000 2.07108 R21 2.66203 0.00000 0.00000 0.00001 0.00001 2.66204 R22 2.65801 0.00000 0.00000 -0.00002 -0.00002 2.65799 R23 2.63630 0.00000 0.00000 -0.00002 -0.00001 2.63629 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63919 0.00000 0.00000 0.00001 0.00001 2.63920 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05523 0.00000 0.00000 0.00001 0.00001 2.05524 R32 2.07658 -0.00001 0.00000 -0.00002 -0.00001 2.07657 R33 2.07737 0.00001 0.00000 0.00001 0.00001 2.07738 R34 2.05755 0.00000 0.00000 0.00001 0.00000 2.05755 A1 2.30643 0.00003 0.00002 0.00013 0.00015 2.30658 A2 2.00758 -0.00002 -0.00001 -0.00007 -0.00008 2.00750 A3 1.96907 -0.00001 -0.00002 -0.00006 -0.00008 1.96899 A4 2.34041 0.00001 0.00004 -0.00017 -0.00014 2.34028 A5 1.98825 0.00007 0.00000 -0.00001 -0.00001 1.98824 A6 1.95201 0.00000 -0.00004 0.00018 0.00014 1.95215 A7 1.84591 -0.00003 -0.00002 -0.00010 -0.00011 1.84579 A8 2.05744 0.00025 0.00003 0.00000 0.00003 2.05747 A9 1.92192 -0.00027 0.00002 0.00030 0.00032 1.92223 A10 1.84952 0.00083 0.00003 -0.00003 0.00000 1.84952 A11 1.83962 -0.00089 -0.00001 -0.00019 -0.00020 1.83942 A12 1.93309 0.00002 -0.00005 -0.00003 -0.00008 1.93300 A13 1.94990 -0.00001 0.00001 -0.00008 -0.00007 1.94983 A14 1.92319 0.00001 0.00001 0.00003 0.00004 1.92323 A15 1.95757 0.00000 -0.00002 0.00001 -0.00001 1.95756 A16 1.87311 0.00000 -0.00001 0.00000 0.00000 1.87310 A17 1.88187 0.00001 0.00000 0.00005 0.00005 1.88192 A18 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87451 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.92571 0.00000 0.00003 0.00012 0.00015 1.92586 A21 1.89246 0.00000 -0.00003 -0.00007 -0.00010 1.89236 A22 1.90864 0.00000 -0.00001 -0.00001 -0.00002 1.90862 A23 1.92768 0.00000 0.00000 0.00002 0.00002 1.92770 A24 1.89305 -0.00001 0.00001 -0.00006 -0.00005 1.89300 A25 1.94740 0.00000 0.00000 0.00009 0.00009 1.94749 A26 1.91643 0.00000 0.00000 -0.00004 -0.00004 1.91639 A27 1.96249 0.00000 0.00000 -0.00007 -0.00008 1.96242 A28 1.87975 0.00000 0.00000 0.00000 0.00000 1.87975 A29 1.88068 0.00000 0.00000 0.00002 0.00002 1.88070 A30 1.87370 0.00000 0.00000 0.00001 0.00001 1.87371 A31 1.92417 0.00000 0.00000 -0.00006 -0.00007 1.92411 A32 1.95442 0.00000 0.00002 0.00003 0.00005 1.95446 A33 1.95099 0.00000 -0.00002 0.00003 0.00001 1.95100 A34 1.87368 0.00000 0.00000 0.00000 0.00000 1.87367 A35 1.87813 0.00000 0.00000 -0.00002 -0.00002 1.87811 A36 1.87897 0.00000 0.00000 0.00003 0.00003 1.87900 A37 2.10078 0.00000 -0.00001 -0.00004 -0.00005 2.10073 A38 2.13591 0.00000 0.00001 0.00004 0.00005 2.13596 A39 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 A40 2.12240 0.00000 0.00000 0.00001 0.00001 2.12241 A41 2.09167 0.00000 0.00000 0.00001 0.00001 2.09167 A42 2.06912 0.00000 0.00000 -0.00001 -0.00002 2.06910 A43 2.09363 0.00000 0.00000 -0.00001 -0.00001 2.09362 A44 2.09404 0.00000 0.00000 -0.00001 -0.00001 2.09403 A45 2.09551 0.00000 0.00000 0.00001 0.00002 2.09553 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A48 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09561 0.00000 0.00000 0.00002 0.00002 2.09562 A51 2.09256 0.00000 0.00000 -0.00002 -0.00002 2.09254 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09069 0.00000 0.00000 0.00001 0.00001 2.09070 A54 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A55 1.92317 0.00000 -0.00001 -0.00002 -0.00003 1.92314 A56 1.92486 0.00000 -0.00002 0.00006 0.00004 1.92491 A57 1.99288 0.00000 0.00002 0.00003 0.00005 1.99293 A58 1.85289 0.00000 0.00001 -0.00003 -0.00002 1.85287 A59 1.88195 0.00000 0.00000 -0.00006 -0.00006 1.88189 A60 1.88218 0.00000 0.00000 0.00001 0.00001 1.88219 D1 0.06963 -0.00063 0.00003 0.00022 0.00024 0.06988 D2 3.12701 0.00063 -0.00002 0.00013 0.00011 3.12712 D3 -3.08941 -0.00063 0.00001 0.00021 0.00022 -3.08919 D4 -0.03204 0.00064 -0.00003 0.00012 0.00009 -0.03194 D5 2.16824 0.00000 -0.00010 -0.00035 -0.00045 2.16779 D6 -2.07500 0.00000 -0.00011 -0.00035 -0.00046 -2.07546 D7 0.04742 0.00000 -0.00012 -0.00027 -0.00039 0.04703 D8 -0.95620 0.00000 -0.00009 -0.00034 -0.00043 -0.95662 D9 1.08375 0.00000 -0.00010 -0.00034 -0.00044 1.08331 D10 -3.07702 0.00000 -0.00010 -0.00026 -0.00037 -3.07739 D11 2.00713 0.00247 0.00000 0.00000 0.00000 2.00713 D12 -0.05609 0.00128 -0.00005 0.00011 0.00006 -0.05603 D13 -2.29668 0.00130 -0.00001 -0.00013 -0.00015 -2.29683 D14 -1.05152 0.00122 0.00004 0.00009 0.00013 -1.05139 D15 -3.11475 0.00003 -0.00001 0.00020 0.00020 -3.11455 D16 0.92785 0.00004 0.00003 -0.00004 -0.00001 0.92784 D17 1.02670 0.00029 0.00011 -0.00071 -0.00061 1.02609 D18 3.10725 0.00029 0.00011 -0.00074 -0.00063 3.10662 D19 -1.08862 0.00029 0.00011 -0.00073 -0.00062 -1.08924 D20 -1.03460 -0.00045 0.00009 -0.00057 -0.00048 -1.03508 D21 1.04595 -0.00045 0.00009 -0.00059 -0.00050 1.04545 D22 3.13326 -0.00045 0.00009 -0.00058 -0.00049 3.13277 D23 -3.02118 0.00015 0.00011 -0.00031 -0.00021 -3.02139 D24 -0.94063 0.00015 0.00011 -0.00034 -0.00023 -0.94086 D25 1.14668 0.00015 0.00011 -0.00032 -0.00022 1.14646 D26 1.21893 0.00025 0.00019 0.00137 0.00156 1.22050 D27 -0.88590 0.00025 0.00018 0.00131 0.00149 -0.88442 D28 -2.95680 0.00025 0.00017 0.00135 0.00152 -2.95528 D29 -3.08085 -0.00037 0.00017 0.00130 0.00147 -3.07938 D30 1.09749 -0.00037 0.00016 0.00124 0.00140 1.09889 D31 -0.97340 -0.00037 0.00015 0.00128 0.00143 -0.97197 D32 -1.08803 0.00012 0.00018 0.00115 0.00133 -1.08671 D33 3.09031 0.00012 0.00017 0.00108 0.00125 3.09157 D34 1.01942 0.00013 0.00016 0.00112 0.00129 1.02070 D35 -3.08108 0.00000 -0.00010 -0.00014 -0.00025 -3.08133 D36 -0.99828 0.00000 -0.00010 -0.00011 -0.00021 -0.99849 D37 1.08662 0.00000 -0.00010 -0.00018 -0.00028 1.08634 D38 -0.96594 0.00000 -0.00007 0.00000 -0.00007 -0.96602 D39 1.11686 0.00000 -0.00007 0.00003 -0.00004 1.11683 D40 -3.08143 0.00000 -0.00007 -0.00003 -0.00010 -3.08153 D41 1.11607 0.00000 -0.00006 -0.00007 -0.00013 1.11594 D42 -3.08431 0.00000 -0.00006 -0.00004 -0.00010 -3.08441 D43 -0.99942 0.00000 -0.00006 -0.00010 -0.00016 -0.99958 D44 -3.06218 0.00000 0.00011 0.00066 0.00076 -3.06142 D45 -0.97733 0.00000 0.00012 0.00062 0.00074 -0.97659 D46 1.13278 0.00000 0.00012 0.00070 0.00083 1.13361 D47 1.11165 0.00000 0.00010 0.00059 0.00068 1.11233 D48 -3.08669 0.00000 0.00011 0.00055 0.00066 -3.08603 D49 -0.97658 0.00000 0.00011 0.00063 0.00074 -0.97583 D50 -0.99164 0.00000 0.00009 0.00061 0.00070 -0.99095 D51 1.09321 0.00000 0.00010 0.00058 0.00068 1.09389 D52 -3.07987 0.00000 0.00011 0.00066 0.00076 -3.07911 D53 1.13138 0.00000 0.00008 -0.00102 -0.00093 1.13045 D54 -2.00860 0.00000 0.00011 -0.00113 -0.00102 -2.00962 D55 -3.05149 0.00000 0.00006 -0.00105 -0.00099 -3.05248 D56 0.09171 0.00000 0.00009 -0.00116 -0.00108 0.09064 D57 -0.96006 0.00000 0.00006 -0.00109 -0.00103 -0.96109 D58 2.18314 0.00000 0.00009 -0.00120 -0.00112 2.18202 D59 -3.13973 0.00000 0.00003 -0.00004 -0.00001 -3.13973 D60 0.00419 0.00000 0.00002 -0.00007 -0.00005 0.00414 D61 0.00034 0.00000 0.00000 0.00007 0.00008 0.00042 D62 -3.13893 0.00000 0.00000 0.00004 0.00004 -3.13890 D63 3.14090 0.00000 -0.00003 0.00004 0.00002 3.14092 D64 -0.00332 0.00000 -0.00002 0.00007 0.00005 -0.00327 D65 0.00087 0.00000 0.00000 -0.00007 -0.00007 0.00080 D66 3.13984 0.00000 0.00000 -0.00004 -0.00003 3.13980 D67 -0.00086 0.00000 0.00000 -0.00004 -0.00004 -0.00090 D68 -3.14107 0.00000 0.00000 -0.00005 -0.00005 -3.14112 D69 3.13844 0.00000 0.00001 0.00000 0.00000 3.13844 D70 -0.00177 0.00000 0.00000 -0.00001 -0.00001 -0.00178 D71 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00017 D72 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14060 D73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D74 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D75 0.00100 0.00000 0.00001 0.00001 0.00002 0.00102 D76 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14034 D77 -3.14142 0.00000 0.00001 0.00002 0.00002 -3.14140 D78 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D79 -0.00155 0.00000 -0.00001 0.00003 0.00002 -0.00153 D80 -3.14055 0.00000 -0.00001 0.00000 -0.00001 -3.14056 D81 3.13982 0.00000 0.00000 0.00001 0.00002 3.13983 D82 0.00082 0.00000 0.00000 -0.00001 -0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005147 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-4.984956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094595 0.114359 -0.148605 2 6 0 0.805174 0.912351 0.665160 3 6 0 1.759003 0.664215 1.812525 4 1 0 2.742459 1.032201 1.469923 5 6 0 1.984064 -0.792818 2.260291 6 1 0 2.367433 -1.413771 1.442564 7 1 0 2.720372 -0.829940 3.070925 8 1 0 1.064135 -1.257819 2.631664 9 14 0 1.292077 1.776321 3.315890 10 6 0 -0.335225 1.178582 4.073931 11 1 0 -0.660314 1.828290 4.894967 12 1 0 -1.123831 1.183971 3.312283 13 1 0 -0.264551 0.156873 4.464129 14 6 0 1.104067 3.581769 2.767150 15 1 0 0.919131 4.224970 3.635669 16 1 0 2.006967 3.955725 2.269515 17 1 0 0.264834 3.710968 2.074231 18 6 0 2.691734 1.679030 4.590699 19 6 0 3.973271 2.174759 4.280347 20 6 0 5.022435 2.114439 5.197853 21 6 0 4.814042 1.553094 6.459582 22 6 0 3.554213 1.055337 6.793331 23 6 0 2.509770 1.118580 5.867870 24 1 0 1.536412 0.724911 6.151485 25 1 0 3.383556 0.617829 7.774000 26 1 0 5.628884 1.505156 7.177538 27 1 0 6.001099 2.505557 4.930562 28 1 0 4.160403 2.619897 3.304248 29 6 0 -0.092765 -1.378829 -0.188394 30 1 0 -1.161833 -1.628312 -0.139701 31 1 0 0.272729 -1.783569 -1.142889 32 1 0 0.411125 -1.913219 0.615363 33 1 0 -0.471151 0.632889 -0.925298 34 1 0 0.740270 1.972851 0.412650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343103 0.000000 3 C 2.630328 1.512550 0.000000 4 H 3.236241 2.101210 1.104526 0.000000 5 C 3.193094 2.615689 1.540810 2.128507 0.000000 6 H 3.167459 2.907895 2.196607 2.474707 1.096007 7 H 4.260491 3.534299 2.177224 2.455864 1.095744 8 H 3.248504 2.940040 2.201828 3.067671 1.095633 9 Si 4.024775 2.830175 1.927410 2.462705 2.862449 10 C 4.375743 3.604318 3.124791 4.034157 3.543277 11 H 5.380062 4.569230 4.087740 4.893215 4.561191 12 H 3.821830 3.286654 3.290920 4.285502 3.830587 13 H 4.626890 4.018360 3.373895 4.332849 3.288629 14 C 4.641508 3.410791 3.138849 3.296577 4.490915 15 H 5.647806 4.450882 4.087568 4.267171 5.310739 16 H 4.925501 3.644227 3.332321 3.118859 4.748608 17 H 4.231499 3.179577 3.403489 3.698595 4.824361 18 C 5.626218 4.422303 3.101304 3.187507 3.470105 19 C 6.237387 4.969919 3.643471 3.273961 4.104155 20 C 7.541123 6.306791 4.920730 4.501887 5.129631 21 C 8.246895 7.075090 5.631919 5.427658 5.580871 22 C 7.813122 6.718046 5.308879 5.384993 5.140963 23 C 6.560450 5.478720 4.149208 4.404945 4.116362 24 H 6.491744 5.538014 4.345090 4.844171 4.200629 25 H 8.592928 7.567721 6.179038 6.350125 5.860843 26 H 9.286283 8.125926 6.668323 6.413423 6.537944 27 H 8.148776 6.908661 5.577462 4.976497 5.843474 28 H 5.893276 4.597615 3.437536 2.809997 4.180062 29 C 1.505423 2.604679 3.406867 4.074504 3.263846 30 H 2.148393 3.312383 4.195014 4.991264 4.044092 31 H 2.149992 3.289457 4.115231 4.566719 3.935975 32 H 2.189729 2.853349 3.145335 3.852388 2.536774 33 H 1.091875 2.058315 3.531322 4.027881 4.267165 34 H 2.045946 1.092078 2.170251 2.451817 3.551018 6 7 8 9 10 6 H 0.000000 7 H 1.765498 0.000000 8 H 1.771120 1.766113 0.000000 9 Si 3.852587 2.982052 3.118675 0.000000 10 C 4.576980 3.791683 3.158227 1.892097 0.000000 11 H 5.621147 4.671441 4.197659 2.511577 1.096314 12 H 4.736353 4.346492 3.348549 2.487469 1.096374 13 H 4.303965 3.438689 2.669211 2.522728 1.095965 14 C 5.320342 4.708280 4.841649 1.896340 3.091042 15 H 6.221148 5.395880 5.575843 2.497444 3.323546 16 H 5.444747 4.904467 5.310474 2.521065 4.056390 17 H 5.575202 5.257653 5.063444 2.517897 3.282049 18 C 4.425080 2.933506 3.887413 1.895690 3.111266 19 C 4.848636 3.472848 4.792059 2.877105 4.426976 20 C 5.796507 4.300312 5.798758 4.191858 5.553697 21 C 6.321285 4.641691 6.051115 4.726189 5.687401 22 C 6.011293 4.255099 5.373142 4.210662 4.747426 23 C 5.100627 3.415258 4.267337 2.903102 3.363899 24 H 5.238176 3.648174 4.067359 3.034099 2.832856 25 H 6.726587 4.965355 5.944862 5.058767 5.275820 26 H 7.214369 5.547647 7.009704 5.813239 6.731243 27 H 6.382067 5.034576 6.619785 5.031286 6.530213 28 H 4.790728 3.745597 5.007587 2.989824 4.783353 29 C 2.951918 4.340298 3.050539 4.914546 4.976600 30 H 3.873669 5.100690 3.573886 5.436387 5.129973 31 H 3.348001 4.965542 3.892298 5.795913 6.029856 32 H 2.181938 3.540607 2.218431 4.656354 4.698720 33 H 4.225298 5.319350 4.310899 4.733295 5.030760 34 H 3.895842 4.340837 3.932701 2.961742 3.897759 11 12 13 14 15 11 H 0.000000 12 H 1.770560 0.000000 13 H 1.770844 1.766363 0.000000 14 C 3.273428 3.318152 4.059897 0.000000 15 H 3.134414 3.677764 4.317043 1.096464 0.000000 16 H 4.305040 4.309511 4.940385 1.096683 1.766991 17 H 3.515242 3.137974 4.315490 1.095966 1.769291 18 C 3.369137 4.054376 3.327552 3.076757 3.245923 19 C 4.686994 5.281975 4.697316 3.535785 3.734534 20 C 5.698005 6.495978 5.685300 4.838902 4.871536 21 C 5.700204 6.730533 5.632350 5.613687 5.503066 22 C 4.686521 5.832524 4.562388 5.347542 5.192404 23 C 3.391115 4.442787 3.254571 4.202114 4.142766 24 H 2.760776 3.917740 2.532451 4.449975 4.354397 25 H 5.109494 6.367414 4.947364 6.248964 6.017527 26 H 6.698400 7.787331 6.626692 6.651151 6.490300 27 H 6.695848 7.424961 6.707626 5.460724 5.519015 28 H 5.137737 5.475863 5.195385 3.248825 3.632072 29 C 6.037241 4.459348 4.902434 5.897048 6.859296 30 H 6.127601 4.452704 5.018689 6.381929 7.269438 31 H 7.097310 5.532200 5.957570 6.690769 7.704220 32 H 5.784625 4.384296 4.422082 5.941822 6.859860 33 H 5.944766 4.322820 5.414350 4.981102 5.969786 34 H 4.698266 3.536252 4.552133 2.874828 3.935973 16 17 18 19 20 16 H 0.000000 17 H 1.770047 0.000000 18 C 3.322671 4.043665 0.000000 19 C 3.328910 4.580326 1.408689 0.000000 20 C 4.588959 5.911064 2.447526 1.395062 0.000000 21 C 5.586499 6.677051 2.830685 2.417111 1.396602 22 C 5.592060 6.335795 2.446314 2.782769 2.413074 23 C 4.609812 5.113894 1.406549 2.403660 2.784626 24 H 5.072403 5.211280 2.163599 3.397278 3.872022 25 H 6.583001 7.195922 3.426101 3.870065 3.400338 26 H 6.573604 7.725437 3.917757 3.403401 2.158277 27 H 5.013707 6.520458 3.427908 2.155062 1.087291 28 H 2.737224 4.228337 2.167297 1.089007 2.141104 29 C 6.237600 5.581522 6.320100 7.009300 8.208523 30 H 6.857629 5.953552 6.940112 7.769779 8.985701 31 H 6.898665 6.367093 7.121461 7.666412 8.829450 32 H 6.302970 5.812158 5.823119 6.544659 7.647576 33 H 5.233463 4.360438 6.443948 7.016338 8.358675 34 H 2.997375 2.451111 4.620674 5.045012 6.423017 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418386 1.396903 0.000000 24 H 3.394653 2.143051 1.087584 0.000000 25 H 2.156085 1.087312 2.155825 2.460886 0.000000 26 H 1.087073 2.157363 3.404930 4.290676 2.486889 27 H 2.157358 3.400044 3.871903 4.959313 4.301185 28 H 3.394326 3.871565 3.398632 4.310807 4.958876 29 C 8.767469 8.244398 7.049012 6.875609 8.914660 30 H 9.454256 8.803976 7.557578 7.238591 9.398530 31 H 9.463319 9.044950 7.910599 7.816474 9.744479 32 H 8.096659 7.540465 6.417550 6.234953 8.153994 33 H 9.127786 8.715460 7.434307 7.356604 9.515081 34 H 7.303232 7.033718 5.798304 5.926670 7.938042 26 27 28 29 30 26 H 0.000000 27 H 2.487619 0.000000 28 H 4.289693 2.458889 0.000000 29 C 9.762766 8.855921 6.802778 0.000000 30 H 10.463004 9.700723 7.631137 1.098871 0.000000 31 H 10.427542 9.386034 7.367601 1.099301 1.757401 32 H 9.053863 8.330326 6.468100 1.088809 1.767906 33 H 10.179746 8.926813 6.579403 2.175594 2.491431 34 H 8.359485 6.954971 4.525186 3.505561 4.109922 31 32 33 34 31 H 0.000000 32 H 1.768450 0.000000 33 H 2.537710 3.103983 0.000000 34 H 4.092553 3.905249 2.247920 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1398749 0.3128700 0.3003814 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2008890369 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000144 -0.000095 0.000048 Rot= 1.000000 -0.000009 -0.000007 -0.000034 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) = -796.934384612 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 -0.002668838 0.000082018 0.002241949 2 6 0.004191268 0.000420698 -0.003385794 3 6 -0.000861507 -0.003379732 -0.000023213 4 1 -0.000663722 0.002868383 0.001170196 5 6 0.000001643 0.000004350 -0.000002471 6 1 0.000002942 0.000001140 0.000000797 7 1 0.000001625 0.000001189 -0.000000652 8 1 -0.000001440 0.000000731 -0.000000229 9 14 -0.000000001 -0.000003852 0.000000893 10 6 -0.000000929 -0.000001018 0.000001621 11 1 0.000000611 -0.000001834 0.000000950 12 1 0.000000189 -0.000001502 0.000002061 13 1 0.000001306 -0.000001113 0.000001741 14 6 -0.000000443 -0.000001086 -0.000000947 15 1 -0.000001934 0.000000205 -0.000000375 16 1 -0.000001644 -0.000000524 -0.000000101 17 1 -0.000002651 -0.000000614 -0.000000190 18 6 0.000000535 0.000001411 -0.000002386 19 6 0.000001004 0.000002752 -0.000001126 20 6 -0.000000867 0.000003927 -0.000000676 21 6 0.000001943 0.000000092 -0.000002736 22 6 0.000003185 0.000003782 0.000001209 23 6 0.000001452 0.000002413 -0.000002479 24 1 0.000001870 -0.000000246 0.000001492 25 1 0.000002880 0.000002235 -0.000000923 26 1 0.000002257 0.000003241 -0.000002380 27 1 0.000000339 0.000002571 -0.000002077 28 1 -0.000001849 0.000000310 -0.000000717 29 6 -0.000005356 -0.000001515 0.000001888 30 1 0.000000083 -0.000002082 0.000001018 31 1 -0.000000292 -0.000000971 0.000000718 32 1 -0.000000197 -0.000002372 0.000000297 33 1 -0.000002593 -0.000001575 -0.000000059 34 1 -0.000000867 -0.000001409 0.000002700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191268 RMS 0.000789429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474589 RMS 0.000299085 Search for a local minimum. Step number 4 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 4 DE= -4.85D-08 DEPred=-4.98D-08 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.76D-03 DXMaxT set to 7.43D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00080 0.00102 0.00109 0.00136 0.00181 Eigenvalues --- 0.00401 0.01270 0.01362 0.01873 0.01999 Eigenvalues --- 0.02083 0.02134 0.02146 0.02208 0.02225 Eigenvalues --- 0.02301 0.02340 0.02504 0.02904 0.02948 Eigenvalues --- 0.03171 0.03505 0.04114 0.04664 0.05019 Eigenvalues --- 0.05250 0.05305 0.05481 0.05581 0.05627 Eigenvalues --- 0.06930 0.06981 0.08527 0.09664 0.11955 Eigenvalues --- 0.12706 0.13090 0.13599 0.13859 0.14603 Eigenvalues --- 0.14995 0.15568 0.15719 0.15956 0.15978 Eigenvalues --- 0.16005 0.16012 0.16020 0.16103 0.16139 Eigenvalues --- 0.16383 0.16439 0.16717 0.16866 0.17356 Eigenvalues --- 0.18559 0.18776 0.19554 0.19811 0.20081 Eigenvalues --- 0.20414 0.21979 0.22014 0.23323 0.28516 Eigenvalues --- 0.30718 0.33479 0.33737 0.33822 0.33834 Eigenvalues --- 0.34011 0.34038 0.34080 0.34105 0.34129 Eigenvalues --- 0.34213 0.34279 0.34531 0.34601 0.34724 Eigenvalues --- 0.34748 0.34975 0.35107 0.35127 0.35129 Eigenvalues --- 0.35153 0.35164 0.41344 0.41421 0.43965 Eigenvalues --- 0.45579 0.45903 0.46420 0.46462 0.63402 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.99040109D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96859 0.03033 0.00109 Iteration 1 RMS(Cart)= 0.00053806 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 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 2.53810 0.00001 0.00000 0.00001 0.00001 2.53811 R2 2.84484 0.00000 0.00000 0.00000 0.00000 2.84483 R3 2.06335 0.00000 0.00000 0.00001 0.00001 2.06335 R4 2.85830 -0.00001 0.00000 -0.00003 -0.00003 2.85828 R5 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R6 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R7 2.91171 -0.00001 0.00000 -0.00002 -0.00002 2.91168 R8 3.64228 0.00000 0.00000 -0.00001 -0.00001 3.64226 R9 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R10 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 R11 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R12 3.57554 0.00000 0.00000 0.00000 0.00000 3.57554 R13 3.58356 0.00000 0.00000 0.00001 0.00001 3.58357 R14 3.58234 0.00000 0.00000 0.00000 0.00000 3.58234 R15 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R16 2.07185 0.00000 0.00000 0.00000 0.00000 2.07184 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R19 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R22 2.65799 0.00000 0.00000 0.00000 0.00000 2.65799 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07657 0.00000 0.00000 0.00000 0.00000 2.07656 R33 2.07738 0.00000 0.00000 0.00001 0.00000 2.07738 R34 2.05755 0.00000 0.00000 0.00000 0.00000 2.05756 A1 2.30658 0.00001 0.00000 0.00006 0.00005 2.30664 A2 2.00750 -0.00001 0.00000 -0.00003 -0.00003 2.00748 A3 1.96899 -0.00001 0.00000 -0.00003 -0.00003 1.96896 A4 2.34028 0.00003 0.00001 -0.00001 0.00000 2.34027 A5 1.98824 0.00007 0.00000 0.00000 0.00000 1.98824 A6 1.95215 -0.00003 -0.00001 0.00000 0.00000 1.95215 A7 1.84579 -0.00002 0.00000 -0.00003 -0.00003 1.84576 A8 2.05747 0.00025 0.00000 -0.00001 -0.00001 2.05745 A9 1.92223 -0.00029 -0.00001 0.00002 0.00001 1.92225 A10 1.84952 0.00081 0.00000 0.00000 0.00000 1.84953 A11 1.83942 -0.00089 0.00001 -0.00005 -0.00004 1.83938 A12 1.93300 0.00003 0.00000 0.00006 0.00006 1.93306 A13 1.94983 0.00000 0.00000 -0.00001 -0.00001 1.94982 A14 1.92323 0.00000 0.00000 0.00001 0.00000 1.92323 A15 1.95756 0.00000 0.00000 -0.00001 -0.00001 1.95755 A16 1.87310 0.00000 0.00000 0.00001 0.00001 1.87311 A17 1.88192 0.00000 0.00000 0.00001 0.00001 1.88193 A18 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A19 1.91619 0.00000 0.00000 0.00002 0.00002 1.91621 A20 1.92586 0.00000 0.00000 -0.00006 -0.00007 1.92580 A21 1.89236 0.00000 0.00000 0.00003 0.00004 1.89239 A22 1.90862 0.00000 0.00000 0.00005 0.00005 1.90867 A23 1.92770 0.00000 0.00000 -0.00001 -0.00001 1.92769 A24 1.89300 0.00000 0.00000 -0.00003 -0.00003 1.89297 A25 1.94749 0.00000 0.00000 0.00002 0.00002 1.94751 A26 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A27 1.96242 0.00000 0.00000 -0.00003 -0.00003 1.96239 A28 1.87975 0.00000 0.00000 0.00000 0.00000 1.87974 A29 1.88070 0.00000 0.00000 0.00000 0.00000 1.88070 A30 1.87371 0.00000 0.00000 0.00001 0.00001 1.87372 A31 1.92411 0.00000 0.00000 0.00002 0.00002 1.92413 A32 1.95446 0.00000 0.00000 -0.00006 -0.00006 1.95441 A33 1.95100 0.00000 0.00000 0.00003 0.00003 1.95103 A34 1.87367 0.00000 0.00000 -0.00001 -0.00001 1.87366 A35 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A36 1.87900 0.00000 0.00000 0.00001 0.00001 1.87902 A37 2.10073 0.00000 0.00000 0.00001 0.00001 2.10074 A38 2.13596 0.00000 0.00000 0.00000 -0.00001 2.13595 A39 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 A40 2.12241 0.00000 0.00000 0.00000 0.00000 2.12241 A41 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09553 0.00000 0.00000 -0.00001 -0.00001 2.09552 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09734 0.00000 0.00000 0.00000 0.00000 2.09733 A48 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 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 0.00000 0.00000 2.09254 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09070 0.00000 0.00000 0.00001 0.00001 2.09071 A54 2.07146 0.00000 0.00000 -0.00001 -0.00001 2.07145 A55 1.92314 0.00000 0.00000 -0.00001 -0.00001 1.92313 A56 1.92491 0.00000 0.00000 0.00000 0.00000 1.92490 A57 1.99293 0.00000 0.00000 0.00002 0.00002 1.99295 A58 1.85287 0.00000 0.00000 -0.00001 -0.00001 1.85286 A59 1.88189 0.00000 0.00000 0.00000 0.00001 1.88189 A60 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 D1 0.06988 -0.00063 -0.00001 0.00013 0.00012 0.07000 D2 3.12712 0.00064 0.00000 0.00006 0.00006 3.12718 D3 -3.08919 -0.00063 -0.00001 0.00009 0.00008 -3.08911 D4 -0.03194 0.00064 0.00000 0.00002 0.00002 -0.03192 D5 2.16779 0.00000 0.00001 0.00010 0.00011 2.16791 D6 -2.07546 0.00000 0.00001 0.00008 0.00009 -2.07537 D7 0.04703 0.00000 0.00001 0.00009 0.00010 0.04713 D8 -0.95662 0.00000 0.00001 0.00014 0.00015 -0.95647 D9 1.08331 0.00000 0.00001 0.00012 0.00013 1.08344 D10 -3.07739 0.00000 0.00001 0.00013 0.00014 -3.07725 D11 2.00713 0.00247 0.00000 0.00000 0.00000 2.00713 D12 -0.05603 0.00129 0.00000 0.00003 0.00003 -0.05600 D13 -2.29683 0.00130 0.00000 -0.00006 -0.00006 -2.29688 D14 -1.05139 0.00122 0.00000 0.00006 0.00006 -1.05133 D15 -3.11455 0.00003 -0.00001 0.00009 0.00009 -3.11447 D16 0.92784 0.00004 0.00000 0.00000 0.00000 0.92784 D17 1.02609 0.00030 0.00002 -0.00005 -0.00003 1.02606 D18 3.10662 0.00030 0.00002 -0.00005 -0.00003 3.10659 D19 -1.08924 0.00030 0.00002 -0.00005 -0.00003 -1.08927 D20 -1.03508 -0.00044 0.00002 0.00000 0.00001 -1.03507 D21 1.04545 -0.00044 0.00002 0.00000 0.00002 1.04546 D22 3.13277 -0.00044 0.00002 0.00000 0.00002 3.13279 D23 -3.02139 0.00014 0.00001 0.00002 0.00003 -3.02136 D24 -0.94086 0.00014 0.00001 0.00002 0.00003 -0.94083 D25 1.14646 0.00014 0.00001 0.00002 0.00003 1.14650 D26 1.22050 0.00025 -0.00004 -0.00014 -0.00019 1.22031 D27 -0.88442 0.00024 -0.00004 -0.00018 -0.00022 -0.88463 D28 -2.95528 0.00025 -0.00004 -0.00012 -0.00016 -2.95544 D29 -3.07938 -0.00037 -0.00004 -0.00019 -0.00024 -3.07962 D30 1.09889 -0.00037 -0.00004 -0.00023 -0.00027 1.09862 D31 -0.97197 -0.00037 -0.00004 -0.00017 -0.00021 -0.97219 D32 -1.08671 0.00012 -0.00004 -0.00019 -0.00023 -1.08693 D33 3.09157 0.00012 -0.00004 -0.00022 -0.00026 3.09131 D34 1.02070 0.00012 -0.00004 -0.00017 -0.00020 1.02050 D35 -3.08133 0.00000 0.00001 0.00004 0.00005 -3.08128 D36 -0.99849 0.00000 0.00000 0.00005 0.00006 -0.99843 D37 1.08634 0.00000 0.00001 0.00005 0.00005 1.08639 D38 -0.96602 0.00000 0.00000 0.00001 0.00001 -0.96601 D39 1.11683 0.00000 0.00000 0.00002 0.00002 1.11684 D40 -3.08153 0.00000 0.00000 0.00001 0.00002 -3.08152 D41 1.11594 0.00000 0.00000 -0.00001 0.00000 1.11593 D42 -3.08441 0.00000 0.00000 0.00000 0.00001 -3.08440 D43 -0.99958 0.00000 0.00000 0.00000 0.00000 -0.99958 D44 -3.06142 0.00000 -0.00002 -0.00016 -0.00018 -3.06160 D45 -0.97659 0.00000 -0.00002 -0.00019 -0.00021 -0.97680 D46 1.13361 0.00000 -0.00002 -0.00019 -0.00021 1.13339 D47 1.11233 0.00000 -0.00002 -0.00017 -0.00019 1.11214 D48 -3.08603 0.00000 -0.00002 -0.00021 -0.00022 -3.08625 D49 -0.97583 0.00000 -0.00002 -0.00021 -0.00023 -0.97606 D50 -0.99095 0.00000 -0.00002 -0.00017 -0.00019 -0.99114 D51 1.09389 0.00000 -0.00002 -0.00021 -0.00023 1.09366 D52 -3.07911 0.00000 -0.00002 -0.00021 -0.00023 -3.07933 D53 1.13045 0.00000 0.00003 -0.00078 -0.00075 1.12970 D54 -2.00962 0.00000 0.00003 -0.00090 -0.00086 -2.01049 D55 -3.05248 0.00000 0.00003 -0.00074 -0.00071 -3.05318 D56 0.09064 0.00000 0.00004 -0.00086 -0.00082 0.08981 D57 -0.96109 0.00000 0.00003 -0.00070 -0.00067 -0.96176 D58 2.18202 0.00000 0.00004 -0.00082 -0.00078 2.18124 D59 -3.13973 0.00000 0.00000 -0.00008 -0.00008 -3.13982 D60 0.00414 0.00000 0.00000 -0.00011 -0.00011 0.00403 D61 0.00042 0.00000 0.00000 0.00003 0.00002 0.00044 D62 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D63 3.14092 0.00000 0.00000 0.00010 0.00010 3.14102 D64 -0.00327 0.00000 0.00000 0.00012 0.00011 -0.00315 D65 0.00080 0.00000 0.00000 -0.00001 -0.00001 0.00079 D66 3.13980 0.00000 0.00000 0.00000 0.00001 3.13981 D67 -0.00090 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D68 -3.14112 0.00000 0.00000 -0.00003 -0.00003 -3.14115 D69 3.13844 0.00000 0.00000 0.00002 0.00002 3.13846 D70 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D71 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D72 -3.14060 0.00000 0.00000 -0.00001 -0.00001 -3.14061 D73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D74 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D75 0.00102 0.00000 0.00000 0.00004 0.00004 0.00106 D76 -3.14034 0.00000 0.00000 0.00001 0.00001 -3.14033 D77 -3.14140 0.00000 0.00000 0.00002 0.00002 -3.14137 D78 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D79 -0.00153 0.00000 0.00000 -0.00002 -0.00002 -0.00155 D80 -3.14056 0.00000 0.00000 -0.00004 -0.00004 -3.14059 D81 3.13983 0.00000 0.00000 0.00001 0.00001 3.13984 D82 0.00080 0.00000 0.00000 -0.00001 -0.00001 0.00080 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-7.401930D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094455 0.114364 -0.148560 2 6 0 0.804935 0.912435 0.665221 3 6 0 1.758953 0.664393 1.812431 4 1 0 2.742270 1.032676 1.469727 5 6 0 1.984441 -0.792638 2.259945 6 1 0 2.367847 -1.413363 1.442062 7 1 0 2.720872 -0.829702 3.070470 8 1 0 1.064673 -1.257914 2.631374 9 14 0 1.292013 1.776256 3.315964 10 6 0 -0.335231 1.178346 4.073993 11 1 0 -0.660355 1.827947 4.895099 12 1 0 -1.123858 1.183743 3.312369 13 1 0 -0.264453 0.156605 4.464094 14 6 0 1.103971 3.581749 2.767376 15 1 0 0.918844 4.224868 3.635915 16 1 0 2.006969 3.955774 2.269968 17 1 0 0.264874 3.710988 2.074299 18 6 0 2.691699 1.678936 4.590740 19 6 0 3.973431 2.173997 4.280118 20 6 0 5.022585 2.113723 5.197637 21 6 0 4.813988 1.553109 6.459658 22 6 0 3.553958 1.056060 6.793693 23 6 0 2.509529 1.119234 5.868209 24 1 0 1.536022 0.726092 6.152045 25 1 0 3.383136 0.619132 7.774591 26 1 0 5.628828 1.505206 7.177620 27 1 0 6.001409 2.504289 4.930126 28 1 0 4.160729 2.618541 3.303781 29 6 0 -0.092692 -1.378845 -0.188492 30 1 0 -1.161730 -1.628467 -0.139894 31 1 0 0.272907 -1.783444 -1.143010 32 1 0 0.411220 -1.913258 0.615239 33 1 0 -0.471441 0.632870 -0.925163 34 1 0 0.739789 1.972944 0.412816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343108 0.000000 3 C 2.630318 1.512536 0.000000 4 H 3.236213 2.101179 1.104532 0.000000 5 C 3.193055 2.615656 1.540797 2.128503 0.000000 6 H 3.167387 2.907837 2.196587 2.474685 1.096008 7 H 4.260456 3.534272 2.177216 2.455868 1.095744 8 H 3.248462 2.940006 2.201808 3.067664 1.095634 9 Si 4.024792 2.830171 1.927403 2.462671 2.862490 10 C 4.375688 3.604222 3.124808 4.034159 3.543505 11 H 5.380019 4.569147 4.087757 4.893208 4.561408 12 H 3.821766 3.286525 3.290918 4.285452 3.830823 13 H 4.626789 4.018246 3.373920 4.332911 3.288899 14 C 4.641612 3.410824 3.138772 3.296315 4.490878 15 H 5.647841 4.450866 4.087525 4.267006 5.310759 16 H 4.925791 3.644449 3.332273 3.118582 4.748477 17 H 4.231530 3.179475 3.403320 3.698155 4.824316 18 C 5.626236 4.422341 3.101341 3.187622 3.470087 19 C 6.237125 4.969747 3.643116 3.273633 4.103426 20 C 7.540936 6.306699 4.920515 4.501757 5.129063 21 C 8.246971 7.075201 5.632031 5.427917 5.580901 22 C 7.813440 6.718328 5.309277 5.385537 5.141590 23 C 6.560781 5.479004 4.149648 4.405486 4.117103 24 H 6.492299 5.538451 4.345774 4.844908 4.201911 25 H 8.593401 7.568110 6.179594 6.350830 5.861806 26 H 9.286369 8.126048 6.668445 6.413700 6.537979 27 H 8.148429 6.908456 5.577067 4.976143 5.842571 28 H 5.892719 4.597189 3.436763 2.809047 4.178752 29 C 1.505421 2.604712 3.406920 4.074572 3.263888 30 H 2.148380 3.312426 4.195137 4.991370 4.044283 31 H 2.149989 3.289456 4.115200 4.566693 3.935880 32 H 2.189745 2.853428 3.145463 3.852593 2.536901 33 H 1.091879 2.058304 3.531299 4.027814 4.267124 34 H 2.045951 1.092076 2.170235 2.451753 3.550984 6 7 8 9 10 6 H 0.000000 7 H 1.765503 0.000000 8 H 1.771127 1.766117 0.000000 9 Si 3.852609 2.982100 3.118739 0.000000 10 C 4.577188 3.791976 3.158519 1.892097 0.000000 11 H 5.621349 4.671730 4.197941 2.511589 1.096313 12 H 4.736562 4.346772 3.348897 2.487472 1.096373 13 H 4.304239 3.439063 2.669513 2.522708 1.095967 14 C 5.320244 4.708199 4.841733 1.896343 3.091100 15 H 6.221113 5.395897 5.575954 2.497463 3.323539 16 H 5.444566 4.904207 5.310469 2.521026 4.056417 17 H 5.575051 5.257580 5.063595 2.517923 3.282253 18 C 4.425084 2.933485 3.887341 1.895692 3.111258 19 C 4.847846 3.471939 4.791372 2.877116 4.427006 20 C 5.795887 4.299589 5.798164 4.191867 5.553711 21 C 6.321379 4.641715 6.051031 4.726195 5.687381 22 C 6.012060 4.255881 5.373632 4.210663 4.747369 23 C 5.101460 3.416190 4.267966 2.903098 3.363832 24 H 5.239574 3.649721 4.068608 3.034096 2.832741 25 H 6.727761 4.966535 5.945692 5.058764 5.275737 26 H 7.214476 5.547674 7.009615 5.813246 6.731221 27 H 6.381016 5.033462 6.618897 5.031299 6.530245 28 H 4.789224 3.744061 5.006455 2.989837 4.783414 29 C 2.951975 4.340339 3.050535 4.914599 4.976629 30 H 3.873857 5.100889 3.574088 5.436538 5.130121 31 H 3.347885 4.965438 3.892179 5.795903 6.029856 32 H 2.182182 3.540727 2.218395 4.656417 4.698743 33 H 4.225208 5.319311 4.310878 4.733314 5.030672 34 H 3.895766 4.340811 3.932682 2.961740 3.897598 11 12 13 14 15 11 H 0.000000 12 H 1.770555 0.000000 13 H 1.770844 1.766369 0.000000 14 C 3.273511 3.318233 4.059932 0.000000 15 H 3.134429 3.677737 4.317040 1.096464 0.000000 16 H 4.305065 4.309621 4.940368 1.096684 1.766986 17 H 3.515510 3.138210 4.315663 1.095966 1.769292 18 C 3.369140 4.054371 3.327516 3.076725 3.245993 19 C 4.687209 5.281997 4.697167 3.536094 3.735180 20 C 5.698158 6.495988 5.685171 4.839092 4.872022 21 C 5.700159 6.730518 5.632323 5.613605 5.503087 22 C 4.686246 5.832485 4.562490 5.347221 5.191987 23 C 3.390779 4.442745 3.254715 4.201754 4.142267 24 H 2.760085 3.917673 2.532825 4.449430 4.353533 25 H 5.109064 6.367355 4.947548 6.248512 6.016868 26 H 6.698350 7.787315 6.626667 6.651062 6.490315 27 H 6.696101 7.424986 6.707446 5.461073 5.519769 28 H 5.138111 5.475909 5.195160 3.249503 3.633238 29 C 6.037272 4.459394 4.902414 5.897174 6.859365 30 H 6.127751 4.452874 5.018794 6.382161 7.269598 31 H 7.097315 5.532229 5.957530 6.690822 7.704231 32 H 5.784642 4.384335 4.422052 5.941945 6.859938 33 H 5.944691 4.322707 5.414219 4.981231 5.969822 34 H 4.698115 3.536018 4.551971 2.874863 3.935936 16 17 18 19 20 16 H 0.000000 17 H 1.770057 0.000000 18 C 3.322474 4.043661 0.000000 19 C 3.329025 4.580543 1.408690 0.000000 20 C 4.588937 5.911202 2.447528 1.395062 0.000000 21 C 5.586203 6.676995 2.830689 2.417112 1.396602 22 C 5.591566 6.335567 2.446317 2.782769 2.413071 23 C 4.609324 5.113650 1.406548 2.403657 2.784623 24 H 5.071801 5.210896 2.163602 3.397278 3.872020 25 H 6.582393 7.195587 3.426102 3.870064 3.400336 26 H 6.573295 7.725372 3.917762 3.403401 2.158276 27 H 5.013861 6.520714 3.427911 2.155064 1.087291 28 H 2.737817 4.228800 2.167296 1.089006 2.141105 29 C 6.237849 5.581619 6.320121 7.008889 8.208196 30 H 6.857976 5.953791 6.940226 7.769499 8.985487 31 H 6.898842 6.367097 7.121413 7.665869 8.828996 32 H 6.303180 5.812264 5.823148 6.544183 7.647197 33 H 5.233839 4.360475 6.443982 7.016190 8.358584 34 H 2.997728 2.450891 4.620762 5.045086 6.423136 21 22 23 24 25 21 C 0.000000 22 C 1.395103 0.000000 23 C 2.418386 1.396906 0.000000 24 H 3.394650 2.143049 1.087584 0.000000 25 H 2.156084 1.087311 2.155826 2.460880 0.000000 26 H 1.087073 2.157363 3.404932 4.290674 2.486892 27 H 2.157355 3.400039 3.871899 4.959310 4.301180 28 H 3.394327 3.871564 3.398628 4.310807 4.958874 29 C 8.767541 8.244861 7.049509 6.876473 8.915380 30 H 9.454403 8.804489 7.558128 7.239496 9.399287 31 H 9.463328 9.045405 7.911081 7.817356 9.745231 32 H 8.096746 7.541018 6.418146 6.235989 8.154852 33 H 9.127880 8.715715 7.434557 7.357002 9.515445 34 H 7.303401 7.033905 5.798457 5.926835 7.938251 26 27 28 29 30 26 H 0.000000 27 H 2.487612 0.000000 28 H 4.289693 2.458894 0.000000 29 C 9.762846 8.855341 6.801960 0.000000 30 H 10.463154 9.700275 7.630501 1.098870 0.000000 31 H 10.427560 9.385275 7.366585 1.099303 1.757397 32 H 9.053959 8.329657 6.467169 1.088811 1.767910 33 H 10.179851 8.926613 6.579047 2.175576 2.491343 34 H 8.359669 6.955075 4.525185 3.505579 4.109917 31 32 33 34 31 H 0.000000 32 H 1.768453 0.000000 33 H 2.537732 3.103981 0.000000 34 H 4.092557 3.905316 2.247902 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1399007 0.3128645 0.3003772 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1990924752 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000048 -0.000005 0.000034 Rot= 1.000000 0.000003 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) = -796.934384621 A.U. after 6 cycles NFock= 6 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 -0.002672641 0.000089722 0.002241600 2 6 0.004187961 0.000417575 -0.003392125 3 6 -0.000852975 -0.003375450 -0.000021198 4 1 -0.000665419 0.002865564 0.001171017 5 6 0.000001184 0.000001225 0.000000261 6 1 0.000001259 -0.000000146 0.000000736 7 1 0.000000844 0.000000645 -0.000001184 8 1 -0.000000490 -0.000000510 0.000000518 9 14 -0.000000463 -0.000001507 0.000000405 10 6 0.000000199 -0.000001235 0.000001158 11 1 0.000000323 -0.000001303 0.000001325 12 1 0.000000029 -0.000001791 0.000001671 13 1 0.000001290 -0.000000901 0.000001553 14 6 -0.000001331 -0.000001112 -0.000000363 15 1 -0.000002088 -0.000000285 0.000000100 16 1 -0.000002785 -0.000000445 -0.000000592 17 1 -0.000002462 -0.000000342 0.000000355 18 6 0.000000911 0.000001803 -0.000001026 19 6 0.000000492 0.000001037 -0.000001527 20 6 0.000000052 0.000002815 -0.000001408 21 6 0.000001712 0.000002472 -0.000002160 22 6 0.000002261 0.000001682 -0.000000576 23 6 0.000001391 0.000001253 -0.000001152 24 1 0.000001752 0.000000517 0.000001097 25 1 0.000002839 0.000002116 -0.000000707 26 1 0.000002018 0.000003232 -0.000002314 27 1 0.000000134 0.000003035 -0.000002487 28 1 -0.000001398 0.000001410 -0.000001025 29 6 -0.000000449 -0.000003083 0.000000959 30 1 -0.000000283 -0.000002162 0.000002323 31 1 -0.000000393 -0.000001080 0.000001903 32 1 0.000000362 -0.000001043 0.000000797 33 1 -0.000002548 -0.000002244 0.000001410 34 1 -0.000001287 -0.000001465 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187961 RMS 0.000789286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473751 RMS 0.000298978 Search for a local minimum. Step number 5 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 4 5 DE= -8.63D-09 DEPred=-7.40D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.15D-03 DXMaxT set to 7.43D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00056 0.00106 0.00109 0.00133 0.00179 Eigenvalues --- 0.00394 0.01276 0.01351 0.01900 0.01997 Eigenvalues --- 0.02083 0.02135 0.02145 0.02223 0.02233 Eigenvalues --- 0.02309 0.02481 0.02616 0.02896 0.02944 Eigenvalues --- 0.03171 0.03513 0.04107 0.04656 0.05026 Eigenvalues --- 0.05226 0.05250 0.05482 0.05569 0.05620 Eigenvalues --- 0.06950 0.06996 0.08460 0.09580 0.11947 Eigenvalues --- 0.12763 0.13094 0.13667 0.13854 0.14616 Eigenvalues --- 0.14983 0.15544 0.15659 0.15947 0.15979 Eigenvalues --- 0.16005 0.16010 0.16022 0.16086 0.16139 Eigenvalues --- 0.16384 0.16420 0.16725 0.16849 0.17356 Eigenvalues --- 0.18553 0.18704 0.19726 0.19834 0.20076 Eigenvalues --- 0.20408 0.21979 0.22014 0.23291 0.28450 Eigenvalues --- 0.31044 0.33489 0.33740 0.33825 0.33876 Eigenvalues --- 0.34018 0.34044 0.34086 0.34109 0.34134 Eigenvalues --- 0.34214 0.34300 0.34502 0.34598 0.34732 Eigenvalues --- 0.34786 0.34967 0.35103 0.35127 0.35130 Eigenvalues --- 0.35153 0.35161 0.41347 0.41401 0.43966 Eigenvalues --- 0.45577 0.45918 0.46407 0.46535 0.63209 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.97210198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31808 -0.30105 -0.01602 -0.00101 Iteration 1 RMS(Cart)= 0.00044312 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53811 0.00000 0.00000 0.00000 0.00000 2.53811 R2 2.84483 0.00000 0.00000 0.00000 0.00000 2.84483 R3 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 R4 2.85828 0.00000 -0.00001 0.00000 -0.00001 2.85827 R5 2.06373 0.00000 0.00000 0.00000 0.00000 2.06372 R6 2.08726 0.00000 0.00000 0.00000 0.00000 2.08727 R7 2.91168 0.00000 -0.00001 0.00000 -0.00001 2.91168 R8 3.64226 0.00000 -0.00001 0.00000 0.00000 3.64226 R9 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R10 2.07066 0.00000 0.00000 0.00000 0.00000 2.07065 R11 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R12 3.57554 0.00000 0.00000 0.00000 0.00000 3.57554 R13 3.58357 0.00000 0.00000 0.00000 0.00000 3.58357 R14 3.58234 0.00000 0.00000 0.00001 0.00001 3.58235 R15 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R16 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R19 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R22 2.65799 0.00000 0.00000 0.00000 0.00000 2.65799 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 R33 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 R34 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 A1 2.30664 0.00000 0.00002 0.00000 0.00002 2.30666 A2 2.00748 0.00000 -0.00001 0.00000 -0.00001 2.00747 A3 1.96896 0.00000 -0.00001 0.00000 -0.00001 1.96895 A4 2.34027 0.00002 0.00000 0.00000 -0.00001 2.34027 A5 1.98824 0.00007 0.00000 0.00000 0.00001 1.98825 A6 1.95215 -0.00002 0.00000 0.00000 0.00000 1.95215 A7 1.84576 -0.00002 -0.00001 0.00001 0.00000 1.84576 A8 2.05745 0.00025 0.00000 -0.00001 -0.00002 2.05743 A9 1.92225 -0.00029 0.00001 -0.00001 0.00000 1.92225 A10 1.84953 0.00082 0.00000 0.00002 0.00002 1.84955 A11 1.83938 -0.00089 -0.00002 0.00002 0.00000 1.83939 A12 1.93306 0.00003 0.00002 -0.00002 0.00000 1.93306 A13 1.94982 0.00000 -0.00001 0.00001 0.00000 1.94982 A14 1.92323 0.00000 0.00000 0.00000 0.00001 1.92324 A15 1.95755 0.00000 0.00000 -0.00001 -0.00001 1.95754 A16 1.87311 0.00000 0.00000 -0.00001 0.00000 1.87310 A17 1.88193 0.00000 0.00000 0.00000 0.00000 1.88194 A18 1.87452 0.00000 0.00000 0.00000 0.00001 1.87452 A19 1.91621 0.00000 0.00001 0.00000 0.00001 1.91621 A20 1.92580 0.00000 -0.00002 0.00001 -0.00001 1.92578 A21 1.89239 0.00000 0.00001 0.00001 0.00002 1.89242 A22 1.90867 0.00000 0.00002 0.00000 0.00001 1.90868 A23 1.92769 0.00000 0.00000 -0.00001 -0.00001 1.92768 A24 1.89297 0.00000 -0.00001 -0.00001 -0.00002 1.89295 A25 1.94751 0.00000 0.00001 0.00000 0.00001 1.94752 A26 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A27 1.96239 0.00000 -0.00001 -0.00001 -0.00002 1.96237 A28 1.87974 0.00000 0.00000 0.00000 -0.00001 1.87974 A29 1.88070 0.00000 0.00000 0.00000 0.00000 1.88070 A30 1.87372 0.00000 0.00000 0.00001 0.00001 1.87372 A31 1.92413 0.00000 0.00001 -0.00001 0.00000 1.92413 A32 1.95441 0.00000 -0.00002 -0.00001 -0.00003 1.95438 A33 1.95103 0.00000 0.00001 0.00002 0.00003 1.95106 A34 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A35 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A36 1.87902 0.00000 0.00000 0.00000 0.00001 1.87903 A37 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 A38 2.13595 0.00000 0.00000 0.00000 -0.00001 2.13595 A39 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 A40 2.12241 0.00000 0.00000 0.00000 0.00000 2.12241 A41 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A48 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 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 0.00000 0.00000 2.09254 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09071 0.00000 0.00000 0.00000 0.00001 2.09071 A54 2.07145 0.00000 0.00000 -0.00001 -0.00001 2.07144 A55 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A56 1.92490 0.00000 0.00000 -0.00001 -0.00001 1.92489 A57 1.99295 0.00000 0.00001 0.00000 0.00001 1.99296 A58 1.85286 0.00000 0.00000 0.00001 0.00000 1.85286 A59 1.88189 0.00000 0.00000 0.00000 0.00000 1.88190 A60 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 D1 0.07000 -0.00064 0.00004 -0.00004 0.00000 0.06999 D2 3.12718 0.00064 0.00002 -0.00003 -0.00001 3.12717 D3 -3.08911 -0.00064 0.00003 -0.00004 -0.00001 -3.08912 D4 -0.03192 0.00064 0.00001 -0.00002 -0.00002 -0.03194 D5 2.16791 0.00000 0.00003 -0.00009 -0.00006 2.16785 D6 -2.07537 0.00000 0.00002 -0.00008 -0.00006 -2.07543 D7 0.04713 0.00000 0.00003 -0.00009 -0.00006 0.04707 D8 -0.95647 0.00000 0.00004 -0.00009 -0.00005 -0.95652 D9 1.08344 0.00000 0.00004 -0.00009 -0.00005 1.08339 D10 -3.07725 0.00000 0.00004 -0.00010 -0.00006 -3.07730 D11 2.00713 0.00247 0.00000 0.00000 0.00000 2.00713 D12 -0.05600 0.00129 0.00001 -0.00002 -0.00001 -0.05602 D13 -2.29688 0.00130 -0.00002 0.00003 0.00001 -2.29688 D14 -1.05133 0.00122 0.00002 -0.00001 0.00001 -1.05133 D15 -3.11447 0.00003 0.00003 -0.00004 -0.00001 -3.11447 D16 0.92784 0.00005 0.00000 0.00001 0.00001 0.92785 D17 1.02606 0.00030 -0.00002 0.00008 0.00006 1.02612 D18 3.10659 0.00030 -0.00002 0.00008 0.00006 3.10665 D19 -1.08927 0.00030 -0.00002 0.00008 0.00006 -1.08921 D20 -1.03507 -0.00044 -0.00001 0.00006 0.00006 -1.03501 D21 1.04546 -0.00044 -0.00001 0.00006 0.00006 1.04552 D22 3.13279 -0.00044 0.00000 0.00006 0.00006 3.13284 D23 -3.02136 0.00014 0.00000 0.00004 0.00004 -3.02132 D24 -0.94083 0.00014 0.00000 0.00004 0.00004 -0.94078 D25 1.14650 0.00014 0.00000 0.00004 0.00004 1.14654 D26 1.22031 0.00024 -0.00004 0.00001 -0.00002 1.22029 D27 -0.88463 0.00024 -0.00005 0.00001 -0.00004 -0.88467 D28 -2.95544 0.00024 -0.00003 0.00001 -0.00002 -2.95546 D29 -3.07962 -0.00037 -0.00005 0.00003 -0.00002 -3.07964 D30 1.09862 -0.00037 -0.00007 0.00003 -0.00003 1.09859 D31 -0.97219 -0.00037 -0.00005 0.00003 -0.00002 -0.97220 D32 -1.08693 0.00012 -0.00005 0.00006 0.00001 -1.08693 D33 3.09131 0.00012 -0.00006 0.00006 -0.00001 3.09130 D34 1.02050 0.00012 -0.00005 0.00005 0.00001 1.02051 D35 -3.08128 0.00000 0.00001 0.00011 0.00013 -3.08115 D36 -0.99843 0.00000 0.00002 0.00011 0.00013 -0.99830 D37 1.08639 0.00000 0.00001 0.00012 0.00013 1.08653 D38 -0.96601 0.00000 0.00000 0.00012 0.00012 -0.96588 D39 1.11684 0.00000 0.00001 0.00012 0.00013 1.11697 D40 -3.08152 0.00000 0.00000 0.00013 0.00013 -3.08139 D41 1.11593 0.00000 0.00000 0.00010 0.00010 1.11604 D42 -3.08440 0.00000 0.00000 0.00010 0.00010 -3.08430 D43 -0.99958 0.00000 0.00000 0.00011 0.00011 -0.99947 D44 -3.06160 0.00000 -0.00005 0.00005 0.00000 -3.06159 D45 -0.97680 0.00000 -0.00006 0.00003 -0.00002 -0.97682 D46 1.13339 0.00000 -0.00006 0.00004 -0.00001 1.13338 D47 1.11214 0.00000 -0.00005 0.00004 -0.00001 1.11213 D48 -3.08625 0.00000 -0.00006 0.00003 -0.00003 -3.08628 D49 -0.97606 0.00000 -0.00006 0.00004 -0.00002 -0.97608 D50 -0.99114 0.00000 -0.00005 0.00006 0.00001 -0.99112 D51 1.09366 0.00000 -0.00006 0.00005 -0.00001 1.09365 D52 -3.07933 0.00000 -0.00006 0.00006 0.00000 -3.07934 D53 1.12970 0.00000 -0.00026 -0.00039 -0.00065 1.12905 D54 -2.01049 0.00000 -0.00029 -0.00044 -0.00073 -2.01122 D55 -3.05318 0.00000 -0.00024 -0.00039 -0.00063 -3.05382 D56 0.08981 0.00000 -0.00028 -0.00044 -0.00072 0.08910 D57 -0.96176 0.00000 -0.00023 -0.00040 -0.00063 -0.96239 D58 2.18124 0.00000 -0.00027 -0.00045 -0.00072 2.18052 D59 -3.13982 0.00000 -0.00003 -0.00005 -0.00008 -3.13990 D60 0.00403 0.00000 -0.00004 -0.00004 -0.00008 0.00395 D61 0.00044 0.00000 0.00001 -0.00001 0.00000 0.00044 D62 -3.13890 0.00000 0.00000 0.00001 0.00000 -3.13890 D63 3.14102 0.00000 0.00003 0.00005 0.00008 3.14110 D64 -0.00315 0.00000 0.00004 0.00004 0.00008 -0.00307 D65 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D66 3.13981 0.00000 0.00000 -0.00001 0.00000 3.13980 D67 -0.00091 0.00000 0.00000 0.00001 0.00000 -0.00091 D68 -3.14115 0.00000 -0.00001 0.00000 -0.00001 -3.14115 D69 3.13846 0.00000 0.00001 -0.00001 0.00000 3.13846 D70 -0.00178 0.00000 0.00000 -0.00001 -0.00001 -0.00179 D71 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D72 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14038 D74 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D75 0.00106 0.00000 0.00001 0.00000 0.00001 0.00107 D76 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14032 D77 -3.14137 0.00000 0.00001 0.00000 0.00001 -3.14137 D78 0.00042 0.00000 0.00000 0.00001 0.00000 0.00042 D79 -0.00155 0.00000 -0.00001 0.00000 -0.00001 -0.00156 D80 -3.14059 0.00000 -0.00001 0.00001 0.00000 -3.14060 D81 3.13984 0.00000 0.00000 -0.00001 0.00000 3.13984 D82 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002255 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-3.523439D-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) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5054 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5125 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1045 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5408 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9274 -DE/DX = 0.0 ! ! R9 R(5,6) 1.096 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8921 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8963 -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) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -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) 1.4065 -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) 1.0993 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.1605 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.0201 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.8131 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.0877 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.918 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 111.8499 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.7542 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.8833 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 110.1366 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.97 -DE/DX = 0.0008 ! ! A11 A(4,3,9) 105.3888 -DE/DX = -0.0009 ! ! A12 A(5,3,9) 110.7563 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.7166 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.193 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.1594 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.3212 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.8269 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.402 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7906 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.34 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.4262 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3587 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.4487 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.4591 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5841 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.801 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4367 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7014 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.756 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.356 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2446 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9793 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.7856 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3529 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6078 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6598 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3636 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3811 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2553 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6052 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8439 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5508 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9557 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9796 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0647 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.622 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1684 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2095 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0358 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0704 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8938 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.526 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7886 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6852 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.1871 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2888 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.1876 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1611 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8245 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8415 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 4.0105 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) 179.1742 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) -176.9928 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) -1.8291 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 124.2118 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.9099 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.7004 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.8019 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 62.0764 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -176.3133 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 115.0001 -DE/DX = 0.0025 ! ! D12 D(1,2,3,5) -3.2087 -DE/DX = 0.0013 ! ! D13 D(1,2,3,9) -131.6017 -DE/DX = 0.0013 ! ! D14 D(34,2,3,4) -60.2369 -DE/DX = 0.0012 ! ! D15 D(34,2,3,5) -178.4457 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 53.1613 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.789 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 177.9948 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -62.4104 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -59.3052 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 59.9005 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) 179.4954 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -173.111 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -53.9053 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 65.6895 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.9187 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -50.6858 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -169.3344 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -176.4491 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 62.9464 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -55.7022 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -62.2766 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.1189 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 58.4703 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.5444 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.2059 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.2457 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.3481 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.9904 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.558 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.9383 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.7231 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.2716 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.4165 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.9663 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.9387 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.7208 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.8291 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.9241 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.788 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 62.6622 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -176.4328 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.7271 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.1923 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.9346 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.146 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.1048 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.9759 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8983 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2308 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0252 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8458 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9671 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1806 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0454 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8977 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0521 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9746 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8204 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.102 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0085 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9434 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9309 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0211 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0606 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9278 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9874 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0241 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0889 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9428 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8996 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01053830 RMS(Int)= 0.00514222 Iteration 2 RMS(Cart)= 0.00010037 RMS(Int)= 0.00514207 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00514207 Iteration 1 RMS(Cart)= 0.00646542 RMS(Int)= 0.00314281 Iteration 2 RMS(Cart)= 0.00396127 RMS(Int)= 0.00349645 Iteration 3 RMS(Cart)= 0.00242511 RMS(Int)= 0.00399645 Iteration 4 RMS(Cart)= 0.00148395 RMS(Int)= 0.00437328 Iteration 5 RMS(Cart)= 0.00090778 RMS(Int)= 0.00462349 Iteration 6 RMS(Cart)= 0.00055521 RMS(Int)= 0.00478264 Iteration 7 RMS(Cart)= 0.00033954 RMS(Int)= 0.00488201 Iteration 8 RMS(Cart)= 0.00020764 RMS(Int)= 0.00494349 Iteration 9 RMS(Cart)= 0.00012697 RMS(Int)= 0.00498134 Iteration 10 RMS(Cart)= 0.00007764 RMS(Int)= 0.00500458 Iteration 11 RMS(Cart)= 0.00004747 RMS(Int)= 0.00501882 Iteration 12 RMS(Cart)= 0.00002903 RMS(Int)= 0.00502754 Iteration 13 RMS(Cart)= 0.00001775 RMS(Int)= 0.00503288 Iteration 14 RMS(Cart)= 0.00001085 RMS(Int)= 0.00503615 Iteration 15 RMS(Cart)= 0.00000664 RMS(Int)= 0.00503814 Iteration 16 RMS(Cart)= 0.00000406 RMS(Int)= 0.00503936 Iteration 17 RMS(Cart)= 0.00000248 RMS(Int)= 0.00504011 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.00504057 Iteration 19 RMS(Cart)= 0.00000093 RMS(Int)= 0.00504085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090470 0.128852 -0.138534 2 6 0 0.835028 0.915219 0.656044 3 6 0 1.784314 0.654643 1.804404 4 1 0 2.759911 1.061949 1.484257 5 6 0 2.011397 -0.802584 2.250462 6 1 0 2.408464 -1.418892 1.435751 7 1 0 2.737498 -0.838402 3.070319 8 1 0 1.089269 -1.273596 2.608601 9 14 0 1.300928 1.763649 3.304853 10 6 0 -0.326769 1.154974 4.053296 11 1 0 -0.661224 1.802615 4.872206 12 1 0 -1.110824 1.154789 3.286944 13 1 0 -0.251406 0.133859 4.444178 14 6 0 1.104064 3.567728 2.754699 15 1 0 0.909430 4.209773 3.621959 16 1 0 2.007520 3.947677 2.262637 17 1 0 0.268295 3.691217 2.056565 18 6 0 2.693577 1.676034 4.588026 19 6 0 3.974005 2.178945 4.284701 20 6 0 5.017998 2.126000 5.208543 21 6 0 4.805376 1.565040 6.469739 22 6 0 3.546520 1.060303 6.796613 23 6 0 2.507282 1.116170 5.864829 24 1 0 1.534588 0.717104 6.143146 25 1 0 3.372574 0.623059 7.776820 26 1 0 5.616184 1.522830 7.192611 27 1 0 5.995930 2.522533 4.946594 28 1 0 4.164348 2.623919 3.309149 29 6 0 -0.134757 -1.359481 -0.162772 30 1 0 -1.208735 -1.581687 -0.093367 31 1 0 0.203627 -1.780703 -1.120179 32 1 0 0.369778 -1.900086 0.636419 33 1 0 -0.475907 0.655306 -0.909425 34 1 0 0.775837 1.977889 0.411371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.630698 1.512539 0.000000 4 H 3.260373 2.100628 1.104618 0.000000 5 C 3.203878 2.622377 1.540794 2.150309 0.000000 6 H 3.201090 2.920910 2.196592 2.506081 1.096017 7 H 4.270723 3.538828 2.177220 2.475364 1.095751 8 H 3.242099 2.944151 2.201801 3.083823 1.095644 9 Si 3.999335 2.820121 1.927408 2.436305 2.863923 10 C 4.335718 3.598413 3.124823 4.016989 3.542494 11 H 5.336106 4.560949 4.087774 4.871441 4.561085 12 H 3.772208 3.281062 3.290880 4.270935 3.828037 13 H 4.595449 4.017564 3.373985 4.323252 3.287794 14 C 4.606955 3.393013 3.138768 3.261101 4.491897 15 H 5.609448 4.433539 4.087526 4.231175 5.312161 16 H 4.901442 3.626525 3.332247 3.082108 4.750278 17 H 4.188141 3.160508 3.403333 3.667252 4.823924 18 C 5.613404 4.415147 3.101379 3.164630 3.474639 19 C 6.232955 4.961585 3.642817 3.250260 4.108463 20 C 7.540581 6.299879 4.920342 4.483466 5.134831 21 C 8.243922 7.070006 5.632139 5.412214 5.586972 22 C 7.804367 6.714151 5.309622 5.370277 5.147275 23 C 6.546460 5.474327 4.150029 4.388185 4.122034 24 H 6.472326 5.535062 4.346371 4.829656 4.205922 25 H 8.583081 7.565048 6.180075 6.337533 5.867358 26 H 9.285600 8.121290 6.668564 6.399688 6.544224 27 H 8.152465 6.901245 5.576745 4.959123 5.848250 28 H 5.891380 4.587264 3.436112 2.782521 4.182934 29 C 1.505473 2.604842 3.407244 4.117661 3.277165 30 H 2.148469 3.312571 4.190591 5.022735 4.058299 31 H 2.150078 3.289625 4.121004 4.625835 3.947908 32 H 2.189784 2.853556 3.145113 3.899386 2.550403 33 H 1.091884 2.058349 3.531780 4.045441 4.277501 34 H 2.047208 1.092079 2.169918 2.434456 3.555263 6 7 8 9 10 6 H 0.000000 7 H 1.765515 0.000000 8 H 1.771147 1.766137 0.000000 9 Si 3.853407 2.981511 3.123207 0.000000 10 C 4.577972 3.785436 3.160738 1.892101 0.000000 11 H 5.622304 4.666163 4.201334 2.511603 1.096317 12 H 4.736680 4.339277 3.346283 2.487484 1.096375 13 H 4.305412 3.430209 2.673515 2.522700 1.095967 14 C 5.320476 4.709747 4.843551 1.896346 3.091120 15 H 6.221613 5.397241 5.579119 2.497469 3.323557 16 H 5.444682 4.908338 5.312681 2.521006 4.056422 17 H 5.574849 5.257577 5.062422 2.517950 3.282311 18 C 4.426815 2.937304 3.897723 1.895701 3.111258 19 C 4.848903 3.479663 4.801152 2.877137 4.427044 20 C 5.797403 4.308174 5.809636 4.191890 5.553739 21 C 6.323771 4.648517 6.064297 4.726215 5.687377 22 C 6.015016 4.259679 5.387450 4.210673 4.747328 23 C 5.104217 3.417988 4.280744 2.903101 3.363777 24 H 5.242681 3.648131 4.080956 3.034099 2.832640 25 H 6.731139 4.968938 5.959973 5.058770 5.275671 26 H 7.216968 5.554776 7.023255 5.813268 6.731218 27 H 6.382065 5.043181 6.629641 5.031328 6.530292 28 H 4.789266 3.752414 5.013732 2.989859 4.783480 29 C 3.004460 4.355944 3.030862 4.882577 4.912697 30 H 3.930501 5.112156 3.560390 5.388653 5.045989 31 H 3.394848 4.986854 3.865918 5.774722 5.971965 32 H 2.242034 3.557687 2.190812 4.627151 4.636121 33 H 4.256964 5.328743 4.306616 4.705923 4.990041 34 H 3.905502 4.341614 3.936777 2.948535 3.893141 11 12 13 14 15 11 H 0.000000 12 H 1.770557 0.000000 13 H 1.770848 1.766377 0.000000 14 C 3.273485 3.318326 4.059938 0.000000 15 H 3.134403 3.677851 4.317020 1.096468 0.000000 16 H 4.305037 4.309699 4.940353 1.096686 1.766990 17 H 3.515488 3.138355 4.315736 1.095970 1.769296 18 C 3.369194 4.054377 3.327450 3.076711 3.245967 19 C 4.687444 5.282036 4.697011 3.536409 3.735654 20 C 5.698356 6.496018 5.685024 4.839299 4.872340 21 C 5.700199 6.730521 5.632248 5.613555 5.502987 22 C 4.686094 5.832457 4.562510 5.346947 5.191516 23 C 3.390565 4.442710 3.254772 4.201436 4.141736 24 H 2.759567 3.917609 2.533069 4.448931 4.352694 25 H 5.108783 6.367306 4.947631 6.248114 6.016184 26 H 6.698388 7.787318 6.626593 6.651008 6.490205 27 H 6.696380 7.425033 6.707264 5.461428 5.520319 28 H 5.138465 5.475972 5.194957 3.250158 3.634181 29 C 5.968837 4.378904 4.844343 5.858644 6.814037 30 H 6.034085 4.350218 4.944582 6.322737 7.199394 31 H 7.035397 5.455972 5.902091 6.665672 7.672798 32 H 5.719689 4.306939 4.361402 5.909592 6.821660 33 H 5.897280 4.273420 5.383621 4.940073 5.923414 34 H 4.689873 3.536369 4.551836 2.850703 3.912419 16 17 18 19 20 16 H 0.000000 17 H 1.770069 0.000000 18 C 3.322420 4.043668 0.000000 19 C 3.329297 4.580813 1.408695 0.000000 20 C 4.589101 5.911391 2.447538 1.395066 0.000000 21 C 5.586114 6.676963 2.830699 2.417116 1.396603 22 C 5.591278 6.335339 2.446322 2.782769 2.413072 23 C 4.609011 5.113394 1.406548 2.403658 2.784629 24 H 5.071353 5.210469 2.163608 3.397286 3.872030 25 H 6.581997 7.195239 3.426106 3.870064 3.400338 26 H 6.573202 7.725334 3.917776 3.403407 2.158278 27 H 5.014187 6.521035 3.427925 2.155072 1.087294 28 H 2.738508 4.229340 2.167298 1.089006 2.141107 29 C 6.215939 5.531497 6.307448 7.013017 8.218910 30 H 6.816812 5.882801 6.910588 7.756973 8.979388 31 H 6.892882 6.327543 7.122674 7.688127 8.859640 32 H 6.286741 5.769730 5.814109 6.552778 7.662873 33 H 5.202797 4.309025 6.427245 7.007292 8.353171 34 H 2.970572 2.428942 4.605789 5.027066 6.405523 21 22 23 24 25 21 C 0.000000 22 C 1.395106 0.000000 23 C 2.418396 1.396911 0.000000 24 H 3.394660 2.143054 1.087588 0.000000 25 H 2.156087 1.087312 2.155830 2.460880 0.000000 26 H 1.087076 2.157372 3.404945 4.290688 2.486901 27 H 2.157356 3.400043 3.871909 4.959323 4.301184 28 H 3.394330 3.871564 3.398628 4.310814 4.958874 29 C 8.771998 8.236516 7.031443 6.845693 8.903312 30 H 9.441705 8.778633 7.522454 7.190574 9.369587 31 H 9.485618 9.051069 7.905001 7.795280 9.745609 32 H 8.106124 7.536815 6.403358 6.207294 8.146678 33 H 9.119848 8.702124 7.416355 7.333803 9.500669 34 H 7.287760 7.020681 5.786248 5.917645 7.926440 26 27 28 29 30 26 H 0.000000 27 H 2.487610 0.000000 28 H 4.289697 2.458902 0.000000 29 C 9.771525 8.874738 6.812049 0.000000 30 H 10.454809 9.703249 7.624583 1.098919 0.000000 31 H 10.455218 9.427319 7.396415 1.099345 1.757475 32 H 9.067788 8.354085 6.481424 1.088814 1.767957 33 H 10.173945 8.925479 6.572958 2.175601 2.491410 34 H 8.343935 6.936444 4.505161 3.506688 4.106565 31 32 33 34 31 H 0.000000 32 H 1.768473 0.000000 33 H 2.537779 3.104004 0.000000 34 H 4.098791 3.905665 2.249576 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1484392 0.3128670 0.3011483 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7102334865 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.009049 -0.004610 -0.004695 Rot= 1.000000 0.000159 0.000382 -0.000060 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) = -796.934731975 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 -0.002425577 0.000258657 0.001919515 2 6 0.002672667 -0.000432894 -0.001671497 3 6 -0.002155412 -0.000139098 0.000675188 4 1 0.000194165 -0.000348586 0.000450612 5 6 0.001084591 0.001047315 -0.001182859 6 1 -0.000195472 -0.000249754 -0.000259685 7 1 0.000033371 -0.000018353 -0.000062213 8 1 0.000115325 0.000454924 0.000028527 9 14 -0.001124359 -0.000462512 0.000846619 10 6 -0.000038185 0.000203092 0.000211022 11 1 -0.000083341 -0.000049083 0.000046533 12 1 0.000052695 0.000013672 -0.000021345 13 1 0.000020457 -0.000009286 0.000014927 14 6 0.000065655 -0.000008466 -0.000067352 15 1 0.000043270 -0.000043451 0.000015117 16 1 0.000010281 0.000072289 -0.000013165 17 1 0.000016605 0.000004897 0.000062312 18 6 0.000045714 0.000035326 -0.000068078 19 6 0.000000572 -0.000017639 0.000034613 20 6 0.000018386 0.000004667 -0.000008459 21 6 0.000002638 0.000008492 -0.000007225 22 6 -0.000002817 -0.000001079 -0.000015121 23 6 -0.000009941 -0.000025127 0.000015589 24 1 0.000005419 0.000011455 -0.000010375 25 1 0.000001350 0.000003085 -0.000002644 26 1 -0.000000504 0.000005169 -0.000005461 27 1 -0.000002234 0.000000521 -0.000001632 28 1 0.000021573 0.000022714 0.000005078 29 6 0.000420153 0.000081839 -0.000305939 30 1 0.000059952 0.000061215 0.000052784 31 1 -0.000039458 -0.000101008 0.000041620 32 1 0.000252733 -0.000046801 0.000106822 33 1 -0.000010503 0.000000071 0.000022917 34 1 0.000950230 -0.000336263 -0.000846740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672667 RMS 0.000575257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444514 RMS 0.000306067 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 --- 0.00056 0.00106 0.00109 0.00133 0.00179 Eigenvalues --- 0.00394 0.01274 0.01351 0.01901 0.01997 Eigenvalues --- 0.02083 0.02135 0.02145 0.02223 0.02233 Eigenvalues --- 0.02309 0.02481 0.02617 0.02885 0.02943 Eigenvalues --- 0.03169 0.03480 0.04107 0.04656 0.05041 Eigenvalues --- 0.05230 0.05252 0.05487 0.05573 0.05641 Eigenvalues --- 0.06950 0.06996 0.08458 0.09584 0.11948 Eigenvalues --- 0.12777 0.13093 0.13664 0.13851 0.14610 Eigenvalues --- 0.14979 0.15547 0.15650 0.15947 0.15979 Eigenvalues --- 0.16005 0.16009 0.16022 0.16087 0.16137 Eigenvalues --- 0.16385 0.16422 0.16715 0.16849 0.17357 Eigenvalues --- 0.18562 0.18710 0.19723 0.19834 0.20075 Eigenvalues --- 0.20408 0.21979 0.22014 0.23292 0.28446 Eigenvalues --- 0.31043 0.33488 0.33740 0.33825 0.33875 Eigenvalues --- 0.34018 0.34044 0.34086 0.34109 0.34134 Eigenvalues --- 0.34214 0.34300 0.34502 0.34598 0.34733 Eigenvalues --- 0.34786 0.34968 0.35103 0.35127 0.35130 Eigenvalues --- 0.35153 0.35161 0.41347 0.41401 0.43966 Eigenvalues --- 0.45577 0.45918 0.46407 0.46533 0.63205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.38820374D-04 EMin= 5.64629409D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02945757 RMS(Int)= 0.00035087 Iteration 2 RMS(Cart)= 0.00047951 RMS(Int)= 0.00003735 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003735 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53822 -0.00027 0.00000 0.00007 0.00007 2.53829 R2 2.84493 -0.00011 0.00000 -0.00007 -0.00007 2.84486 R3 2.06336 -0.00001 0.00000 -0.00009 -0.00009 2.06327 R4 2.85828 -0.00075 0.00000 -0.00210 -0.00210 2.85618 R5 2.06373 -0.00019 0.00000 0.00006 0.00006 2.06379 R6 2.08743 -0.00009 0.00000 -0.00058 -0.00058 2.08684 R7 2.91168 -0.00144 0.00000 -0.00124 -0.00124 2.91043 R8 3.64227 0.00091 0.00000 0.00103 0.00103 3.64330 R9 2.07117 0.00026 0.00000 0.00034 0.00034 2.07151 R10 2.07067 -0.00002 0.00000 -0.00016 -0.00016 2.07051 R11 2.07047 -0.00028 0.00000 -0.00025 -0.00025 2.07022 R12 3.57555 0.00009 0.00000 -0.00025 -0.00025 3.57530 R13 3.58357 0.00001 0.00000 -0.00038 -0.00038 3.58319 R14 3.58235 0.00002 0.00000 -0.00010 -0.00010 3.58226 R15 2.07174 0.00003 0.00000 -0.00001 -0.00001 2.07173 R16 2.07185 -0.00002 0.00000 -0.00007 -0.00007 2.07177 R17 2.07108 0.00001 0.00000 0.00000 0.00000 2.07108 R18 2.07202 -0.00002 0.00000 -0.00005 -0.00005 2.07197 R19 2.07244 0.00004 0.00000 0.00005 0.00005 2.07249 R20 2.07108 -0.00005 0.00000 -0.00004 -0.00004 2.07105 R21 2.66205 0.00003 0.00000 0.00002 0.00002 2.66207 R22 2.65799 0.00000 0.00000 -0.00005 -0.00005 2.65794 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05792 0.00001 0.00000 0.00005 0.00005 2.05797 R25 2.63920 -0.00001 0.00000 0.00002 0.00002 2.63922 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63637 0.00000 0.00000 0.00001 0.00001 2.63638 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63978 -0.00001 0.00000 -0.00006 -0.00006 2.63972 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05524 -0.00001 0.00000 -0.00005 -0.00005 2.05519 R32 2.07666 -0.00007 0.00000 -0.00001 -0.00001 2.07665 R33 2.07746 -0.00001 0.00000 -0.00008 -0.00008 2.07738 R34 2.05756 0.00022 0.00000 0.00008 0.00008 2.05764 A1 2.30669 -0.00082 0.00000 -0.00085 -0.00085 2.30583 A2 2.00746 0.00040 0.00000 0.00039 0.00039 2.00785 A3 1.96892 0.00042 0.00000 0.00048 0.00048 1.96940 A4 2.34086 -0.00102 0.00000 0.00033 0.00024 2.34110 A5 1.99008 0.00045 0.00000 0.00037 0.00028 1.99036 A6 1.95169 0.00058 0.00000 -0.00148 -0.00158 1.95012 A7 1.84496 0.00027 0.00000 -0.00050 -0.00089 1.84406 A8 2.06602 -0.00058 0.00000 -0.00570 -0.00578 2.06024 A9 1.91189 0.00051 0.00000 0.00733 0.00730 1.91919 A10 1.87808 -0.00050 0.00000 -0.02653 -0.02660 1.85148 A11 1.80798 0.00032 0.00000 0.02757 0.02758 1.83556 A12 1.93454 0.00007 0.00000 0.00144 0.00152 1.93605 A13 1.94982 0.00016 0.00000 -0.00168 -0.00168 1.94815 A14 1.92323 0.00011 0.00000 -0.00134 -0.00134 1.92189 A15 1.95753 -0.00053 0.00000 0.00238 0.00238 1.95992 A16 1.87311 0.00003 0.00000 0.00254 0.00254 1.87565 A17 1.88194 0.00013 0.00000 -0.00039 -0.00039 1.88155 A18 1.87453 0.00013 0.00000 -0.00148 -0.00148 1.87305 A19 1.91621 0.00024 0.00000 -0.00016 -0.00016 1.91605 A20 1.92579 -0.00003 0.00000 -0.00165 -0.00165 1.92413 A21 1.89242 -0.00015 0.00000 0.00034 0.00034 1.89275 A22 1.90868 -0.00006 0.00000 0.00020 0.00020 1.90888 A23 1.92768 -0.00003 0.00000 0.00055 0.00055 1.92823 A24 1.89295 0.00002 0.00000 0.00073 0.00073 1.89368 A25 1.94752 0.00017 0.00000 -0.00013 -0.00013 1.94739 A26 1.91640 -0.00010 0.00000 -0.00095 -0.00095 1.91545 A27 1.96237 -0.00004 0.00000 0.00082 0.00082 1.96319 A28 1.87974 -0.00002 0.00000 0.00024 0.00024 1.87998 A29 1.88070 -0.00006 0.00000 -0.00026 -0.00026 1.88043 A30 1.87372 0.00004 0.00000 0.00029 0.00029 1.87401 A31 1.92413 -0.00009 0.00000 0.00074 0.00074 1.92487 A32 1.95438 0.00010 0.00000 0.00013 0.00013 1.95450 A33 1.95106 0.00001 0.00000 -0.00147 -0.00147 1.94959 A34 1.87366 -0.00002 0.00000 -0.00009 -0.00009 1.87357 A35 1.87811 0.00002 0.00000 0.00063 0.00063 1.87874 A36 1.87903 -0.00002 0.00000 0.00011 0.00011 1.87914 A37 2.10075 0.00007 0.00000 0.00010 0.00010 2.10085 A38 2.13595 -0.00006 0.00000 -0.00015 -0.00015 2.13579 A39 2.04649 -0.00002 0.00000 0.00005 0.00005 2.04654 A40 2.12241 0.00001 0.00000 -0.00006 -0.00006 2.12236 A41 2.09167 0.00002 0.00000 0.00014 0.00014 2.09180 A42 2.06910 -0.00003 0.00000 -0.00008 -0.00008 2.06902 A43 2.09362 -0.00001 0.00000 0.00000 0.00000 2.09363 A44 2.09404 0.00000 0.00000 -0.00002 -0.00002 2.09402 A45 2.09552 0.00000 0.00000 0.00002 0.00002 2.09554 A46 2.08780 0.00000 0.00000 0.00001 0.00001 2.08780 A47 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A48 2.09806 0.00000 0.00000 0.00000 0.00000 2.09805 A49 2.09502 0.00001 0.00000 -0.00001 -0.00001 2.09501 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09254 -0.00001 0.00000 0.00001 0.00001 2.09255 A52 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 A53 2.09071 -0.00001 0.00000 -0.00020 -0.00020 2.09051 A54 2.07144 0.00001 0.00000 0.00020 0.00020 2.07165 A55 1.92314 -0.00005 0.00000 0.00004 0.00004 1.92318 A56 1.92492 0.00019 0.00000 0.00059 0.00059 1.92551 A57 1.99294 -0.00016 0.00000 -0.00021 -0.00021 1.99273 A58 1.85287 -0.00001 0.00000 -0.00037 -0.00037 1.85249 A59 1.88190 0.00010 0.00000 -0.00023 -0.00023 1.88167 A60 1.88217 -0.00006 0.00000 0.00015 0.00015 1.88231 D1 0.04751 -0.00066 0.00000 0.01139 0.01140 0.05890 D2 -3.13352 -0.00025 0.00000 -0.01656 -0.01656 3.13310 D3 -3.11161 -0.00047 0.00000 0.01288 0.01288 -3.09873 D4 -0.00945 -0.00005 0.00000 -0.01508 -0.01508 -0.02453 D5 2.16785 0.00000 0.00000 -0.01084 -0.01084 2.15700 D6 -2.07540 0.00007 0.00000 -0.01092 -0.01092 -2.08632 D7 0.04707 0.00002 0.00000 -0.01043 -0.01043 0.03664 D8 -0.95652 -0.00019 0.00000 -0.01230 -0.01230 -0.96882 D9 1.08341 -0.00012 0.00000 -0.01238 -0.01238 1.07103 D10 -3.07730 -0.00017 0.00000 -0.01189 -0.01189 -3.08919 D11 2.09439 0.00063 0.00000 0.00000 0.00000 2.09439 D12 -0.01044 0.00144 0.00000 0.03877 0.03878 0.02834 D13 -2.25098 0.00135 0.00000 0.03461 0.03463 -2.21636 D14 -1.00840 0.00022 0.00000 0.02747 0.02746 -0.98094 D15 -3.11323 0.00104 0.00000 0.06624 0.06624 -3.04699 D16 0.92941 0.00094 0.00000 0.06208 0.06209 0.99150 D17 1.03693 -0.00047 0.00000 -0.05013 -0.05006 0.98687 D18 3.11746 -0.00026 0.00000 -0.04890 -0.04883 3.06862 D19 -1.07840 -0.00037 0.00000 -0.05012 -0.05005 -1.12845 D20 -1.05081 -0.00003 0.00000 -0.02436 -0.02444 -1.07526 D21 1.02972 0.00018 0.00000 -0.02313 -0.02322 1.00650 D22 3.11705 0.00007 0.00000 -0.02435 -0.02444 3.09261 D23 -3.01635 -0.00017 0.00000 -0.04322 -0.04320 -3.05955 D24 -0.93582 0.00004 0.00000 -0.04200 -0.04198 -0.97780 D25 1.15151 -0.00007 0.00000 -0.04321 -0.04320 1.10831 D26 1.22874 -0.00033 0.00000 -0.00798 -0.00803 1.22071 D27 -0.87622 -0.00039 0.00000 -0.00707 -0.00712 -0.88333 D28 -2.94701 -0.00031 0.00000 -0.00720 -0.00725 -2.95425 D29 -3.09237 0.00034 0.00000 0.00777 0.00782 -3.08455 D30 1.08586 0.00028 0.00000 0.00868 0.00873 1.09458 D31 -0.98493 0.00036 0.00000 0.00855 0.00860 -0.97633 D32 -1.08263 -0.00003 0.00000 -0.00762 -0.00762 -1.09024 D33 3.09560 -0.00009 0.00000 -0.00670 -0.00671 3.08890 D34 1.02481 -0.00001 0.00000 -0.00683 -0.00684 1.01798 D35 -3.08115 -0.00004 0.00000 0.00367 0.00367 -3.07749 D36 -0.99830 -0.00002 0.00000 0.00326 0.00326 -0.99504 D37 1.08652 -0.00006 0.00000 0.00352 0.00352 1.09005 D38 -0.96588 0.00004 0.00000 0.00165 0.00165 -0.96423 D39 1.11697 0.00005 0.00000 0.00125 0.00125 1.11822 D40 -3.08139 0.00002 0.00000 0.00150 0.00150 -3.07988 D41 1.11603 0.00001 0.00000 0.00301 0.00301 1.11904 D42 -3.08430 0.00002 0.00000 0.00261 0.00261 -3.08169 D43 -0.99947 -0.00001 0.00000 0.00286 0.00286 -0.99661 D44 -3.06159 0.00015 0.00000 -0.00699 -0.00699 -3.06859 D45 -0.97682 0.00013 0.00000 -0.00653 -0.00653 -0.98335 D46 1.13338 0.00018 0.00000 -0.00733 -0.00733 1.12605 D47 1.11213 -0.00009 0.00000 -0.00588 -0.00588 1.10625 D48 -3.08628 -0.00011 0.00000 -0.00541 -0.00541 -3.09170 D49 -0.97608 -0.00006 0.00000 -0.00622 -0.00622 -0.98230 D50 -0.99113 -0.00003 0.00000 -0.00711 -0.00711 -0.99823 D51 1.09365 -0.00005 0.00000 -0.00664 -0.00664 1.08701 D52 -3.07934 0.00000 0.00000 -0.00744 -0.00744 -3.08678 D53 1.12905 -0.00009 0.00000 0.00129 0.00129 1.13035 D54 -2.01122 -0.00008 0.00000 0.00164 0.00164 -2.00958 D55 -3.05382 0.00010 0.00000 0.00164 0.00164 -3.05217 D56 0.08910 0.00010 0.00000 0.00199 0.00199 0.09108 D57 -0.96240 0.00002 0.00000 0.00266 0.00266 -0.95973 D58 2.18052 0.00002 0.00000 0.00301 0.00301 2.18353 D59 -3.13990 0.00001 0.00000 0.00025 0.00025 -3.13965 D60 0.00395 0.00001 0.00000 0.00004 0.00004 0.00399 D61 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00036 D62 -3.13890 0.00001 0.00000 -0.00029 -0.00029 -3.13919 D63 3.14110 -0.00001 0.00000 -0.00016 -0.00016 3.14094 D64 -0.00307 -0.00001 0.00000 -0.00002 -0.00002 -0.00309 D65 0.00079 0.00000 0.00000 0.00017 0.00017 0.00096 D66 3.13980 0.00000 0.00000 0.00031 0.00031 3.14011 D67 -0.00091 0.00000 0.00000 -0.00012 -0.00012 -0.00103 D68 -3.14115 0.00000 0.00000 -0.00002 -0.00002 -3.14118 D69 3.13846 -0.00001 0.00000 0.00008 0.00008 3.13854 D70 -0.00179 0.00000 0.00000 0.00018 0.00018 -0.00161 D71 0.00014 0.00000 0.00000 0.00024 0.00024 0.00038 D72 -3.14061 0.00000 0.00000 0.00012 0.00012 -3.14049 D73 3.14038 0.00000 0.00000 0.00014 0.00014 3.14052 D74 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00035 D75 0.00107 0.00000 0.00000 -0.00015 -0.00015 0.00092 D76 -3.14032 0.00000 0.00000 -0.00022 -0.00022 -3.14054 D77 -3.14137 0.00000 0.00000 -0.00003 -0.00003 -3.14139 D78 0.00042 0.00000 0.00000 -0.00010 -0.00010 0.00033 D79 -0.00156 0.00000 0.00000 -0.00006 -0.00006 -0.00162 D80 -3.14060 0.00000 0.00000 -0.00020 -0.00020 -3.14080 D81 3.13984 0.00000 0.00000 0.00001 0.00001 3.13984 D82 0.00080 0.00000 0.00000 -0.00013 -0.00013 0.00067 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.109463 0.001800 NO RMS Displacement 0.029467 0.001200 NO Predicted change in Energy=-1.746317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091752 0.126194 -0.134865 2 6 0 0.848832 0.918227 0.642123 3 6 0 1.795387 0.668638 1.793709 4 1 0 2.775534 1.055226 1.463010 5 6 0 2.036636 -0.788603 2.229900 6 1 0 2.397539 -1.404698 1.398144 7 1 0 2.795424 -0.824911 3.019462 8 1 0 1.130367 -1.259125 2.626675 9 14 0 1.302571 1.765871 3.300431 10 6 0 -0.325768 1.146444 4.038248 11 1 0 -0.667362 1.789340 4.857940 12 1 0 -1.105344 1.146194 3.267396 13 1 0 -0.248303 0.124164 4.425664 14 6 0 1.100935 3.571816 2.758896 15 1 0 0.893798 4.208258 3.627353 16 1 0 2.006929 3.959785 2.277819 17 1 0 0.271516 3.693017 2.052863 18 6 0 2.690968 1.675429 4.587931 19 6 0 3.970026 2.186903 4.293202 20 6 0 5.010880 2.131763 5.220449 21 6 0 4.796343 1.560048 6.476493 22 6 0 3.538808 1.046562 6.794727 23 6 0 2.502770 1.104608 5.859562 24 1 0 1.531043 0.698480 6.130849 25 1 0 3.363441 0.600741 7.770807 26 1 0 5.604672 1.516195 7.202031 27 1 0 5.987820 2.535039 4.965189 28 1 0 4.161910 2.640273 3.321797 29 6 0 -0.164059 -1.357260 -0.118702 30 1 0 -1.241937 -1.555397 -0.037853 31 1 0 0.159817 -1.810906 -1.066213 32 1 0 0.333672 -1.886778 0.692153 33 1 0 -0.458467 0.642537 -0.924011 34 1 0 0.826436 1.972571 0.358281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343203 0.000000 3 C 2.629831 1.511427 0.000000 4 H 3.258679 2.098763 1.104310 0.000000 5 C 3.195550 2.616330 1.540135 2.129271 0.000000 6 H 3.163921 2.892410 2.194944 2.489641 1.096194 7 H 4.261949 3.532631 2.175599 2.440871 1.095666 8 H 3.259437 2.959488 2.202806 3.068698 1.095511 9 Si 3.994481 2.826832 1.927952 2.459828 2.865349 10 C 4.316261 3.600755 3.124988 4.032152 3.549011 11 H 5.316993 4.564077 4.087862 4.890604 4.567712 12 H 3.748175 3.280675 3.288473 4.280806 3.832998 13 H 4.573190 4.018635 3.376434 4.334488 3.297798 14 C 4.611357 3.403795 3.137243 3.288895 4.490950 15 H 5.608993 4.442739 4.087055 4.262268 5.312963 16 H 4.917862 3.642494 3.333280 3.113058 4.748723 17 H 4.188161 3.165903 3.396500 3.684559 4.819950 18 C 5.608997 4.419979 3.102155 3.186994 3.472738 19 C 6.236609 4.968074 3.644399 3.273757 4.104734 20 C 7.543176 6.305266 4.921654 4.502671 5.130112 21 C 8.240095 7.073517 5.632833 5.428952 5.582624 22 C 7.794133 6.716173 5.309663 5.386081 5.144122 23 C 6.534788 5.476488 4.149894 4.405282 4.120191 24 H 6.454320 5.535324 4.345291 4.844043 4.205288 25 H 8.569060 7.565857 6.179733 6.351417 5.864498 26 H 9.281941 8.124529 6.669254 6.415051 6.539500 27 H 8.159454 6.907400 5.578372 4.977337 5.842966 28 H 5.902142 4.595930 3.438434 2.808825 4.179261 29 C 1.505436 2.604351 3.406026 4.118630 3.268388 30 H 2.148462 3.309456 4.186442 5.020759 4.059523 31 H 2.150442 3.292616 4.123395 4.631809 3.928348 32 H 2.189644 2.852358 3.143277 3.900295 2.543765 33 H 1.091835 2.058595 3.530799 4.040662 4.268590 34 H 2.047452 1.092112 2.167847 2.420937 3.548468 6 7 8 9 10 6 H 0.000000 7 H 1.767239 0.000000 8 H 1.770933 1.765003 0.000000 9 Si 3.856184 3.003282 3.103900 0.000000 10 C 4.571091 3.829622 3.146367 1.891970 0.000000 11 H 5.618334 4.712239 4.183720 2.511378 1.096311 12 H 4.719252 4.377523 3.345816 2.486593 1.096336 13 H 4.301601 3.484598 2.655293 2.523204 1.095969 14 C 5.319635 4.719152 4.832839 1.896143 3.091060 15 H 6.223815 5.414656 5.563236 2.497845 3.321277 16 H 5.450144 4.905616 5.303497 2.520935 4.056534 17 H 5.561953 5.264608 5.058715 2.516624 3.283830 18 C 4.443874 2.953423 3.859223 1.895648 3.111699 19 C 4.873773 3.474641 4.766139 2.877182 4.427347 20 C 5.826330 4.300525 5.769243 4.191885 5.554121 21 C 6.350874 4.652180 6.017326 4.726116 5.687893 22 C 6.036081 4.278745 5.337549 4.210494 4.747957 23 C 5.119759 3.445992 4.233471 2.902912 3.364455 24 H 5.250968 3.687833 4.033856 3.033610 2.833266 25 H 6.750228 4.993036 5.908283 5.058554 5.276367 26 H 7.245855 5.555766 6.975363 5.813165 6.731742 27 H 6.413692 5.026581 6.592357 5.031361 6.530605 28 H 4.814066 3.737137 4.987860 2.990127 4.783731 29 C 2.977391 4.346263 3.036818 4.857512 4.855401 30 H 3.915429 5.116744 3.579849 5.352522 4.975331 31 H 3.353425 4.960982 3.857960 5.759063 5.919226 32 H 2.233914 3.550232 2.184273 4.591702 4.564170 33 H 4.211929 5.319040 4.329906 4.712647 4.989544 34 H 3.867250 4.334132 3.960031 2.987588 3.943630 11 12 13 14 15 11 H 0.000000 12 H 1.770677 0.000000 13 H 1.770673 1.766536 0.000000 14 C 3.272626 3.318115 4.060156 0.000000 15 H 3.130930 3.674558 4.315265 1.096441 0.000000 16 H 4.303450 4.310661 4.940778 1.096713 1.766930 17 H 3.517661 3.139609 4.317072 1.095951 1.769669 18 C 3.371092 4.054120 3.327471 3.077314 3.250808 19 C 4.688534 5.281546 4.697524 3.536066 3.740642 20 C 5.700096 6.495688 5.685168 4.839490 4.878540 21 C 5.703013 6.730489 5.631706 5.614604 5.510033 22 C 4.689853 5.832678 4.561303 5.348651 5.198524 23 C 3.394384 4.442920 3.253572 4.203140 4.147793 24 H 2.764644 3.917952 2.530527 4.450969 4.357994 25 H 5.113211 6.367752 4.945887 6.250238 6.023415 26 H 6.701327 7.787334 6.625955 6.652118 6.497527 27 H 6.697687 7.424578 6.707654 5.461161 5.526167 28 H 5.138647 5.475326 5.196085 3.248722 3.637650 29 C 5.909431 4.314969 4.780479 5.846073 6.791685 30 H 5.957030 4.271057 4.871471 6.292787 7.156453 31 H 6.981518 5.396781 5.837103 6.670147 7.668026 32 H 5.645325 4.231024 4.280384 5.886966 6.788122 33 H 5.898284 4.270833 5.378838 4.957440 5.937836 34 H 4.744675 3.588541 4.595136 2.897566 3.961019 16 17 18 19 20 16 H 0.000000 17 H 1.770149 0.000000 18 C 3.320061 4.043635 0.000000 19 C 3.325451 4.578916 1.408708 0.000000 20 C 4.585243 5.910388 2.447511 1.395065 0.000000 21 C 5.582869 6.677733 2.830650 2.417128 1.396614 22 C 5.588915 6.337523 2.446273 2.782796 2.413092 23 C 4.607252 5.115595 1.406521 2.403682 2.784624 24 H 5.070347 5.213793 2.163435 3.397203 3.872001 25 H 6.579986 7.198407 3.426058 3.870090 3.400355 26 H 6.569836 7.726257 3.917722 3.403411 2.158282 27 H 5.009925 6.519102 3.427898 2.155054 1.087290 28 H 2.734034 4.225355 2.167416 1.089032 2.141078 29 C 6.223140 5.514592 6.284964 7.008327 8.213392 30 H 6.806960 5.848717 6.877780 7.741279 8.963404 31 H 6.920639 6.327265 7.108488 7.695680 8.865640 32 H 6.284618 5.743649 5.781284 6.541062 7.650517 33 H 5.228195 4.324359 6.431742 7.015406 8.359781 34 H 3.004532 2.477797 4.631923 5.041002 6.416821 21 22 23 24 25 21 C 0.000000 22 C 1.395112 0.000000 23 C 2.418368 1.396881 0.000000 24 H 3.394695 2.143131 1.087561 0.000000 25 H 2.156091 1.087310 2.155805 2.461035 0.000000 26 H 1.087072 2.157371 3.404912 4.290751 2.486902 27 H 2.157374 3.400064 3.871900 4.959291 4.301205 28 H 3.394333 3.871617 3.398715 4.310777 4.958925 29 C 8.752878 8.202749 6.993741 6.793845 8.861229 30 H 9.412945 8.735552 7.475157 7.128975 9.318456 31 H 9.473812 9.020925 7.871214 7.744352 9.704234 32 H 8.078034 7.491248 6.352597 6.139762 8.091637 33 H 9.122626 8.701745 7.416151 7.330234 9.497820 34 H 7.304988 7.045729 5.816146 5.953346 7.953858 26 27 28 29 30 26 H 0.000000 27 H 2.487630 0.000000 28 H 4.289677 2.458813 0.000000 29 C 9.753365 8.879277 6.821386 0.000000 30 H 10.427208 9.696984 7.621841 1.098916 0.000000 31 H 10.444133 9.446199 7.421885 1.099303 1.757192 32 H 9.041138 8.353484 6.485724 1.088858 1.767843 33 H 10.176320 8.934140 6.585265 2.175865 2.496000 34 H 8.359231 6.941171 4.511501 3.506618 4.108728 31 32 33 34 31 H 0.000000 32 H 1.768568 0.000000 33 H 2.534143 3.104337 0.000000 34 H 4.097348 3.904979 2.250386 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1485271 0.3133622 0.3018275 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9000824929 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002259 0.004274 -0.002870 Rot= 1.000000 -0.000335 0.000199 -0.000158 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) = -796.934907316 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 -0.002304421 0.000293916 0.001939166 2 6 0.003554856 0.000095865 -0.003022230 3 6 -0.000638599 -0.002660530 0.000009109 4 1 -0.000616526 0.002442635 0.001080265 5 6 -0.000026178 -0.000077630 -0.000048651 6 1 -0.000017439 -0.000028333 -0.000017196 7 1 0.000004114 -0.000023125 -0.000030105 8 1 -0.000020665 -0.000022372 0.000020701 9 14 0.000006485 -0.000009148 0.000001152 10 6 0.000001960 -0.000010523 -0.000012412 11 1 0.000001921 0.000003640 0.000002510 12 1 -0.000009072 -0.000004493 0.000007210 13 1 -0.000003538 0.000000807 -0.000001070 14 6 0.000005719 -0.000004229 -0.000008141 15 1 -0.000010462 0.000003414 0.000004608 16 1 -0.000011443 -0.000015722 0.000002814 17 1 -0.000002428 0.000012034 0.000000082 18 6 0.000008289 0.000015582 -0.000007073 19 6 0.000005859 -0.000015281 -0.000004186 20 6 -0.000006933 0.000005779 0.000005176 21 6 0.000002155 0.000001552 -0.000003445 22 6 0.000008864 -0.000008951 0.000002251 23 6 0.000002921 0.000000071 -0.000006717 24 1 -0.000003509 0.000006368 0.000012638 25 1 0.000002634 0.000004871 0.000002848 26 1 0.000002275 0.000003042 -0.000002206 27 1 0.000001762 0.000002390 -0.000000679 28 1 -0.000007760 0.000002228 0.000009565 29 6 0.000008793 -0.000025154 -0.000023949 30 1 0.000012273 0.000026338 0.000044477 31 1 0.000011475 0.000013320 0.000025491 32 1 0.000067303 0.000007064 0.000067745 33 1 -0.000008985 0.000003499 0.000003380 34 1 -0.000021698 -0.000038923 -0.000053129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554856 RMS 0.000671348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129223 RMS 0.000264657 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= -1.75D-04 DEPred=-1.75D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.2495D+00 5.2420D-01 Trust test= 1.00D+00 RLast= 1.75D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00106 0.00109 0.00133 0.00179 Eigenvalues --- 0.00398 0.01282 0.01351 0.01904 0.01997 Eigenvalues --- 0.02083 0.02135 0.02145 0.02223 0.02233 Eigenvalues --- 0.02309 0.02480 0.02601 0.02889 0.02937 Eigenvalues --- 0.03171 0.03495 0.04105 0.04659 0.05034 Eigenvalues --- 0.05224 0.05249 0.05480 0.05574 0.05617 Eigenvalues --- 0.06947 0.06993 0.08461 0.09582 0.11948 Eigenvalues --- 0.12766 0.13098 0.13671 0.13850 0.14617 Eigenvalues --- 0.14981 0.15540 0.15656 0.15947 0.15980 Eigenvalues --- 0.16005 0.16010 0.16022 0.16086 0.16139 Eigenvalues --- 0.16388 0.16415 0.16712 0.16849 0.17368 Eigenvalues --- 0.18564 0.18716 0.19728 0.19834 0.20078 Eigenvalues --- 0.20406 0.21979 0.22014 0.23291 0.28544 Eigenvalues --- 0.31020 0.33488 0.33728 0.33824 0.33885 Eigenvalues --- 0.34017 0.34045 0.34086 0.34110 0.34133 Eigenvalues --- 0.34215 0.34299 0.34507 0.34598 0.34732 Eigenvalues --- 0.34787 0.34963 0.35104 0.35127 0.35130 Eigenvalues --- 0.35153 0.35162 0.41347 0.41401 0.43961 Eigenvalues --- 0.45572 0.45766 0.46243 0.46408 0.63000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.28451755D-06 EMin= 5.64401277D-04 Quartic linear search produced a step of 0.03723. Iteration 1 RMS(Cart)= 0.00530573 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53829 -0.00013 0.00000 -0.00004 -0.00004 2.53825 R2 2.84486 -0.00004 0.00000 -0.00005 -0.00005 2.84481 R3 2.06327 0.00000 0.00000 0.00003 0.00003 2.06330 R4 2.85618 0.00002 -0.00008 0.00035 0.00028 2.85646 R5 2.06379 -0.00002 0.00000 -0.00010 -0.00010 2.06370 R6 2.08684 -0.00002 -0.00002 -0.00003 -0.00005 2.08679 R7 2.91043 0.00011 -0.00005 0.00060 0.00056 2.91099 R8 3.64330 0.00000 0.00004 -0.00033 -0.00030 3.64301 R9 2.07151 0.00002 0.00001 -0.00003 -0.00002 2.07149 R10 2.07051 -0.00002 -0.00001 -0.00006 -0.00006 2.07044 R11 2.07022 0.00003 -0.00001 0.00008 0.00007 2.07029 R12 3.57530 0.00001 -0.00001 0.00004 0.00003 3.57533 R13 3.58319 0.00000 -0.00001 0.00001 0.00000 3.58319 R14 3.58226 0.00002 0.00000 0.00007 0.00007 3.58233 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07177 0.00000 0.00000 0.00000 -0.00001 2.07177 R17 2.07108 0.00000 0.00000 0.00001 0.00001 2.07109 R18 2.07197 0.00001 0.00000 0.00002 0.00002 2.07199 R19 2.07249 -0.00002 0.00000 -0.00003 -0.00003 2.07246 R20 2.07105 0.00000 0.00000 0.00001 0.00001 2.07106 R21 2.66207 -0.00001 0.00000 0.00000 0.00001 2.66208 R22 2.65794 0.00001 0.00000 0.00000 0.00000 2.65794 R23 2.63629 0.00000 0.00000 -0.00001 -0.00001 2.63628 R24 2.05797 -0.00001 0.00000 -0.00002 -0.00002 2.05795 R25 2.63922 -0.00001 0.00000 0.00000 0.00000 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63638 0.00000 0.00000 -0.00003 -0.00003 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63972 0.00001 0.00000 0.00004 0.00004 2.63976 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05519 0.00001 0.00000 0.00002 0.00002 2.05521 R32 2.07665 -0.00001 0.00000 -0.00001 -0.00001 2.07664 R33 2.07738 -0.00002 0.00000 -0.00011 -0.00011 2.07727 R34 2.05764 0.00008 0.00000 0.00002 0.00002 2.05766 A1 2.30583 -0.00035 -0.00003 -0.00045 -0.00048 2.30535 A2 2.00785 0.00017 0.00001 0.00020 0.00021 2.00806 A3 1.96940 0.00018 0.00002 0.00023 0.00025 1.96966 A4 2.34110 -0.00044 0.00001 -0.00102 -0.00102 2.34008 A5 1.99036 0.00022 0.00001 0.00006 0.00006 1.99043 A6 1.95012 0.00028 -0.00006 0.00098 0.00092 1.95103 A7 1.84406 0.00005 -0.00003 0.00050 0.00045 1.84452 A8 2.06024 0.00000 -0.00022 -0.00063 -0.00085 2.05939 A9 1.91919 -0.00016 0.00027 -0.00029 -0.00002 1.91916 A10 1.85148 0.00073 -0.00099 0.00018 -0.00081 1.85067 A11 1.83556 -0.00080 0.00103 0.00024 0.00126 1.83682 A12 1.93605 0.00011 0.00006 0.00015 0.00021 1.93626 A13 1.94815 0.00001 -0.00006 -0.00010 -0.00016 1.94799 A14 1.92189 0.00003 -0.00005 -0.00006 -0.00011 1.92178 A15 1.95992 0.00001 0.00009 0.00022 0.00031 1.96023 A16 1.87565 -0.00002 0.00009 -0.00020 -0.00010 1.87555 A17 1.88155 -0.00002 -0.00001 0.00010 0.00009 1.88164 A18 1.87305 -0.00001 -0.00005 0.00002 -0.00004 1.87301 A19 1.91605 -0.00001 -0.00001 -0.00030 -0.00030 1.91575 A20 1.92413 0.00000 -0.00006 -0.00017 -0.00023 1.92390 A21 1.89275 0.00001 0.00001 0.00053 0.00055 1.89330 A22 1.90888 0.00000 0.00001 0.00015 0.00016 1.90903 A23 1.92823 0.00000 0.00002 -0.00014 -0.00012 1.92812 A24 1.89368 0.00000 0.00003 -0.00007 -0.00005 1.89363 A25 1.94739 -0.00001 0.00000 0.00007 0.00007 1.94746 A26 1.91545 0.00002 -0.00004 0.00015 0.00011 1.91556 A27 1.96319 0.00000 0.00003 -0.00012 -0.00009 1.96310 A28 1.87998 0.00000 0.00001 -0.00008 -0.00007 1.87991 A29 1.88043 0.00000 -0.00001 -0.00002 -0.00003 1.88041 A30 1.87401 -0.00001 0.00001 -0.00001 0.00001 1.87402 A31 1.92487 0.00000 0.00003 0.00006 0.00009 1.92496 A32 1.95450 -0.00002 0.00000 -0.00047 -0.00047 1.95403 A33 1.94959 0.00002 -0.00005 0.00039 0.00034 1.94993 A34 1.87357 0.00001 0.00000 0.00005 0.00005 1.87361 A35 1.87874 -0.00001 0.00002 -0.00007 -0.00004 1.87870 A36 1.87914 0.00000 0.00000 0.00004 0.00004 1.87918 A37 2.10085 0.00001 0.00000 0.00011 0.00012 2.10097 A38 2.13579 0.00000 -0.00001 -0.00007 -0.00008 2.13572 A39 2.04654 -0.00001 0.00000 -0.00004 -0.00004 2.04650 A40 2.12236 0.00001 0.00000 0.00001 0.00001 2.12237 A41 2.09180 -0.00001 0.00001 -0.00004 -0.00003 2.09177 A42 2.06902 0.00000 0.00000 0.00003 0.00002 2.06904 A43 2.09363 0.00001 0.00000 0.00002 0.00002 2.09365 A44 2.09402 0.00000 0.00000 0.00003 0.00003 2.09405 A45 2.09554 0.00000 0.00000 -0.00005 -0.00005 2.09549 A46 2.08780 0.00000 0.00000 -0.00001 -0.00001 2.08779 A47 2.09733 0.00000 0.00000 -0.00002 -0.00002 2.09731 A48 2.09805 0.00000 0.00000 0.00003 0.00003 2.09809 A49 2.09501 0.00000 0.00000 -0.00001 -0.00001 2.09500 A50 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12103 0.00000 0.00000 0.00003 0.00003 2.12106 A53 2.09051 0.00001 -0.00001 0.00004 0.00004 2.09054 A54 2.07165 -0.00001 0.00001 -0.00007 -0.00007 2.07158 A55 1.92318 -0.00002 0.00000 -0.00014 -0.00014 1.92304 A56 1.92551 0.00001 0.00002 0.00004 0.00006 1.92558 A57 1.99273 -0.00008 -0.00001 -0.00029 -0.00030 1.99243 A58 1.85249 0.00004 -0.00001 0.00039 0.00038 1.85287 A59 1.88167 0.00003 -0.00001 -0.00010 -0.00010 1.88157 A60 1.88231 0.00002 0.00001 0.00014 0.00015 1.88246 D1 0.05890 -0.00057 0.00042 0.00103 0.00145 0.06036 D2 3.13310 0.00055 -0.00062 0.00133 0.00071 3.13381 D3 -3.09873 -0.00058 0.00048 -0.00057 -0.00009 -3.09882 D4 -0.02453 0.00054 -0.00056 -0.00027 -0.00083 -0.02536 D5 2.15700 -0.00004 -0.00040 -0.00714 -0.00755 2.14946 D6 -2.08632 0.00001 -0.00041 -0.00672 -0.00713 -2.09345 D7 0.03664 -0.00001 -0.00039 -0.00671 -0.00710 0.02954 D8 -0.96882 -0.00003 -0.00046 -0.00557 -0.00603 -0.97485 D9 1.07103 0.00001 -0.00046 -0.00515 -0.00561 1.06542 D10 -3.08919 0.00000 -0.00044 -0.00514 -0.00558 -3.09477 D11 2.09439 0.00213 0.00000 0.00000 0.00000 2.09439 D12 0.02834 0.00115 0.00144 -0.00024 0.00121 0.02955 D13 -2.21636 0.00115 0.00129 0.00040 0.00169 -2.21467 D14 -0.98094 0.00104 0.00102 -0.00027 0.00075 -0.98019 D15 -3.04699 0.00006 0.00247 -0.00051 0.00196 -3.04503 D16 0.99150 0.00006 0.00231 0.00012 0.00244 0.99393 D17 0.98687 0.00023 -0.00186 -0.00023 -0.00209 0.98478 D18 3.06862 0.00023 -0.00182 -0.00058 -0.00239 3.06623 D19 -1.12845 0.00024 -0.00186 -0.00045 -0.00231 -1.13076 D20 -1.07526 -0.00039 -0.00091 -0.00063 -0.00155 -1.07680 D21 1.00650 -0.00038 -0.00086 -0.00098 -0.00185 1.00465 D22 3.09261 -0.00037 -0.00091 -0.00085 -0.00177 3.09084 D23 -3.05955 0.00010 -0.00161 -0.00108 -0.00269 -3.06224 D24 -0.97780 0.00011 -0.00156 -0.00143 -0.00299 -0.98079 D25 1.10831 0.00012 -0.00161 -0.00131 -0.00291 1.10540 D26 1.22071 0.00013 -0.00030 -0.00273 -0.00303 1.21768 D27 -0.88333 0.00013 -0.00026 -0.00262 -0.00289 -0.88622 D28 -2.95425 0.00012 -0.00027 -0.00275 -0.00302 -2.95727 D29 -3.08455 -0.00030 0.00029 -0.00216 -0.00187 -3.08643 D30 1.09458 -0.00030 0.00032 -0.00205 -0.00172 1.09286 D31 -0.97633 -0.00031 0.00032 -0.00218 -0.00186 -0.97819 D32 -1.09024 0.00017 -0.00028 -0.00175 -0.00203 -1.09228 D33 3.08890 0.00017 -0.00025 -0.00164 -0.00188 3.08701 D34 1.01798 0.00016 -0.00025 -0.00177 -0.00202 1.01596 D35 -3.07749 0.00000 0.00014 0.00047 0.00061 -3.07688 D36 -0.99504 0.00000 0.00012 0.00052 0.00064 -0.99440 D37 1.09005 0.00000 0.00013 0.00053 0.00066 1.09071 D38 -0.96423 0.00000 0.00006 0.00017 0.00023 -0.96400 D39 1.11822 0.00000 0.00005 0.00021 0.00026 1.11848 D40 -3.07988 0.00000 0.00006 0.00023 0.00028 -3.07960 D41 1.11904 0.00000 0.00011 0.00009 0.00020 1.11924 D42 -3.08169 0.00000 0.00010 0.00013 0.00023 -3.08146 D43 -0.99661 0.00000 0.00011 0.00014 0.00025 -0.99636 D44 -3.06859 -0.00001 -0.00026 -0.00119 -0.00145 -3.07003 D45 -0.98335 -0.00001 -0.00024 -0.00139 -0.00163 -0.98498 D46 1.12605 -0.00001 -0.00027 -0.00140 -0.00167 1.12438 D47 1.10625 0.00000 -0.00022 -0.00080 -0.00102 1.10523 D48 -3.09170 0.00000 -0.00020 -0.00101 -0.00121 -3.09291 D49 -0.98230 0.00000 -0.00023 -0.00102 -0.00125 -0.98355 D50 -0.99823 0.00001 -0.00026 -0.00068 -0.00095 -0.99918 D51 1.08701 0.00001 -0.00025 -0.00089 -0.00114 1.08587 D52 -3.08678 0.00001 -0.00028 -0.00090 -0.00117 -3.08795 D53 1.13035 0.00000 0.00005 -0.00568 -0.00563 1.12471 D54 -2.00958 0.00000 0.00006 -0.00633 -0.00627 -2.01585 D55 -3.05217 0.00000 0.00006 -0.00579 -0.00573 -3.05791 D56 0.09108 -0.00001 0.00007 -0.00645 -0.00637 0.08471 D57 -0.95973 0.00000 0.00010 -0.00574 -0.00564 -0.96537 D58 2.18353 -0.00001 0.00011 -0.00639 -0.00628 2.17725 D59 -3.13965 0.00000 0.00001 -0.00061 -0.00060 -3.14025 D60 0.00399 0.00000 0.00000 -0.00049 -0.00049 0.00350 D61 0.00036 0.00000 0.00000 0.00001 0.00000 0.00036 D62 -3.13919 0.00000 -0.00001 0.00013 0.00012 -3.13907 D63 3.14094 0.00000 -0.00001 0.00055 0.00054 3.14148 D64 -0.00309 -0.00001 0.00000 0.00047 0.00047 -0.00262 D65 0.00096 0.00000 0.00001 -0.00008 -0.00008 0.00089 D66 3.14011 -0.00001 0.00001 -0.00016 -0.00015 3.13996 D67 -0.00103 0.00000 0.00000 0.00014 0.00013 -0.00090 D68 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14117 D69 3.13854 0.00000 0.00000 0.00002 0.00002 3.13856 D70 -0.00161 0.00000 0.00001 -0.00011 -0.00010 -0.00171 D71 0.00038 0.00000 0.00001 -0.00020 -0.00019 0.00018 D72 -3.14049 0.00000 0.00000 -0.00007 -0.00007 -3.14056 D73 3.14052 0.00000 0.00001 -0.00007 -0.00007 3.14045 D74 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00029 D75 0.00092 0.00000 -0.00001 0.00013 0.00012 0.00104 D76 -3.14054 0.00000 -0.00001 0.00019 0.00018 -3.14036 D77 -3.14139 0.00000 0.00000 0.00000 -0.00001 -3.14140 D78 0.00033 0.00000 0.00000 0.00006 0.00005 0.00038 D79 -0.00162 0.00000 0.00000 0.00002 0.00002 -0.00160 D80 -3.14080 0.00001 -0.00001 0.00009 0.00009 -3.14071 D81 3.13984 0.00000 0.00000 -0.00004 -0.00004 3.13980 D82 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.026535 0.001800 NO RMS Displacement 0.005306 0.001200 NO Predicted change in Energy=-1.378320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090125 0.125791 -0.133595 2 6 0 0.847062 0.920060 0.641212 3 6 0 1.796235 0.671905 1.791142 4 1 0 2.775376 1.059740 1.459017 5 6 0 2.040894 -0.785754 2.225079 6 1 0 2.399539 -1.400426 1.391308 7 1 0 2.802779 -0.821822 3.011615 8 1 0 1.136839 -1.258023 2.624921 9 14 0 1.302852 1.766236 3.299587 10 6 0 -0.325395 1.144504 4.035706 11 1 0 -0.667987 1.785961 4.856118 12 1 0 -1.104639 1.144628 3.264522 13 1 0 -0.247212 0.121765 4.421775 14 6 0 1.100476 3.572893 2.760713 15 1 0 0.891516 4.207819 3.629854 16 1 0 2.007129 3.962014 2.281848 17 1 0 0.272202 3.694876 2.053463 18 6 0 2.690611 1.674705 4.587752 19 6 0 3.971446 2.181244 4.292204 20 6 0 5.011565 2.125765 5.220248 21 6 0 4.794562 1.558541 6.477906 22 6 0 3.535233 1.050065 6.797023 23 6 0 2.499903 1.108491 5.861067 24 1 0 1.526727 0.706366 6.133154 25 1 0 3.357875 0.607906 7.774409 26 1 0 5.602362 1.514404 7.204017 27 1 0 5.989924 2.525179 4.964344 28 1 0 4.165274 2.631041 3.319537 29 6 0 -0.163349 -1.357998 -0.114107 30 1 0 -1.240219 -1.557505 -0.023812 31 1 0 0.153367 -1.812000 -1.063796 32 1 0 0.341917 -1.885823 0.693199 33 1 0 -0.462907 0.640126 -0.922110 34 1 0 0.822505 1.973972 0.356141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343185 0.000000 3 C 2.629386 1.511573 0.000000 4 H 3.258719 2.099217 1.104282 0.000000 5 C 3.193706 2.616041 1.540431 2.128888 0.000000 6 H 3.160390 2.890932 2.195085 2.489630 1.096185 7 H 4.260142 3.532392 2.175753 2.439588 1.095632 8 H 3.258829 2.960257 2.203318 3.068577 1.095549 9 Si 3.993559 2.826785 1.927795 2.460724 2.865646 10 C 4.312019 3.598280 3.124537 4.032529 3.550154 11 H 5.313016 4.561862 4.087492 4.891262 4.568821 12 H 3.743353 3.277396 3.287764 4.280371 3.834214 13 H 4.567845 4.015889 3.376175 4.335178 3.299166 14 C 4.613062 3.404999 3.136858 3.288714 4.491001 15 H 5.609700 4.443344 4.086816 4.262846 5.313213 16 H 4.921979 3.645672 3.333180 3.112948 4.748227 17 H 4.189839 3.166152 3.395563 3.682823 4.820142 18 C 5.608279 4.420785 3.102667 3.189726 3.472495 19 C 6.235162 4.968109 3.642109 3.273424 4.099160 20 C 7.542156 6.305901 4.920449 4.503755 5.125707 21 C 8.239930 7.075126 5.633989 5.432786 5.582557 22 C 7.794647 6.718420 5.312810 5.391826 5.148393 23 C 6.535190 5.478528 4.153317 4.410930 4.125441 24 H 6.455466 5.537963 4.350504 4.850934 4.214717 25 H 8.570132 7.568627 6.184035 6.358273 5.871268 26 H 9.281895 8.126287 6.670504 6.419003 6.539466 27 H 8.158043 6.907597 5.575917 4.976761 5.836153 28 H 5.899766 4.594716 3.433154 2.803986 4.169570 29 C 1.505409 2.604033 3.404475 4.117800 3.264650 30 H 2.148337 3.307163 4.181433 5.017345 4.052013 31 H 2.150420 3.294301 4.125466 4.635343 3.928439 32 H 2.189424 2.851466 3.140461 3.896735 2.538372 33 H 1.091851 2.058727 3.530789 4.041325 4.266960 34 H 2.047437 1.092062 2.168585 2.421953 3.548730 6 7 8 9 10 6 H 0.000000 7 H 1.767139 0.000000 8 H 1.771014 1.764982 0.000000 9 Si 3.856423 3.005121 3.103043 0.000000 10 C 4.571080 3.834145 3.146518 1.891985 0.000000 11 H 5.618513 4.716878 4.183476 2.511450 1.096318 12 H 4.718633 4.381644 3.347543 2.486692 1.096333 13 H 4.301870 3.490179 2.654824 2.523150 1.095973 14 C 5.319468 4.719566 4.832961 1.896141 3.091244 15 H 6.223956 5.415942 5.562868 2.497919 3.321067 16 H 5.450028 4.904151 5.303196 2.520564 4.056482 17 H 5.561126 5.265210 5.060175 2.516887 3.284937 18 C 4.445043 2.954562 3.855880 1.895686 3.111618 19 C 4.869749 3.467578 4.758507 2.877310 4.427580 20 C 5.823872 4.294772 5.761879 4.191987 5.554201 21 C 6.353353 4.652794 6.013107 4.726191 5.687682 22 C 6.042885 4.285995 5.337227 4.210520 4.747445 23 C 5.126741 3.455027 4.234498 2.902884 3.363859 24 H 5.261699 3.702387 4.039620 3.033570 2.832244 25 H 6.759865 5.003644 5.910323 5.058545 5.275634 26 H 7.248579 5.556244 6.971038 5.813242 6.731518 27 H 6.408418 5.017315 6.583156 5.031506 6.530841 28 H 4.805061 3.724711 4.977824 2.990276 4.784224 29 C 2.972620 4.342296 3.033605 4.854265 4.848682 30 H 3.908334 5.108902 3.571537 5.344103 4.961596 31 H 3.352942 4.960727 3.857556 5.758836 5.913970 32 H 2.226382 3.544432 2.181189 4.588485 4.560761 33 H 4.208248 5.317536 4.329386 4.712616 4.985303 34 H 3.865899 4.334685 3.961308 2.989609 3.942700 11 12 13 14 15 11 H 0.000000 12 H 1.770635 0.000000 13 H 1.770665 1.766540 0.000000 14 C 3.272813 3.318558 4.060255 0.000000 15 H 3.130682 3.674403 4.315052 1.096449 0.000000 16 H 4.303291 4.311196 4.940531 1.096698 1.766955 17 H 3.518918 3.141038 4.318080 1.095956 1.769652 18 C 3.371139 4.054115 3.327158 3.077291 3.251304 19 C 4.690265 5.281793 4.696309 3.539014 3.745888 20 C 5.701348 6.495802 5.684040 4.841498 4.882530 21 C 5.702750 6.730359 5.631295 5.614393 5.510339 22 C 4.687826 5.832316 4.561845 5.346447 5.195345 23 C 3.391816 4.442530 3.254509 4.200460 4.143797 24 H 2.759187 3.917296 2.533266 4.446575 4.350883 25 H 5.109970 6.367195 4.947033 6.246930 6.018275 26 H 6.701019 7.787183 6.625544 6.651865 6.497784 27 H 6.699696 7.424832 6.706164 5.464466 5.532260 28 H 5.141562 5.475805 5.194365 3.254590 3.646919 29 C 5.902734 4.308631 4.771892 5.845984 6.790309 30 H 5.943057 4.258292 4.854817 6.289150 7.150701 31 H 6.976054 5.390600 5.830214 6.672402 7.668991 32 H 5.641968 4.229405 4.275484 5.886222 6.786639 33 H 5.894312 4.265470 5.373297 4.960693 5.939972 34 H 4.744123 3.586137 4.593946 2.900996 3.963840 16 17 18 19 20 16 H 0.000000 17 H 1.770168 0.000000 18 C 3.319054 4.043812 0.000000 19 C 3.327343 4.581206 1.408711 0.000000 20 C 4.586135 5.912038 2.447515 1.395059 0.000000 21 C 5.581519 6.677676 2.830686 2.417141 1.396616 22 C 5.585816 6.335910 2.446311 2.782798 2.413070 23 C 4.603936 5.113696 1.406520 2.403657 2.784590 24 H 5.065825 5.210461 2.163464 3.397207 3.871975 25 H 6.575924 7.195831 3.426088 3.870092 3.400342 26 H 6.568427 7.726142 3.917758 3.403413 2.158273 27 H 5.012278 6.521791 3.427913 2.155067 1.087292 28 H 2.739686 4.229740 2.167390 1.089022 2.141078 29 C 6.225279 5.515397 6.280912 7.002738 8.208025 30 H 6.806352 5.847221 6.867688 7.730956 8.952734 31 H 6.925966 6.329069 7.108778 7.694833 8.865511 32 H 6.284420 5.744509 5.775922 6.532026 7.641507 33 H 5.234631 4.327346 6.432232 7.016238 8.360952 34 H 3.010646 2.478960 4.635290 5.044936 6.421121 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418366 1.396902 0.000000 24 H 3.394673 2.143116 1.087570 0.000000 25 H 2.156084 1.087310 2.155824 2.460999 0.000000 26 H 1.087073 2.157378 3.404928 4.290743 2.486928 27 H 2.157347 3.400027 3.871867 4.959266 4.301172 28 H 3.394341 3.871608 3.398675 4.310771 4.958916 29 C 8.748812 8.200121 6.991364 6.793101 8.859598 30 H 9.402162 8.725144 7.465108 7.119644 9.308261 31 H 9.475152 9.023353 7.873323 7.747540 9.707661 32 H 8.071712 7.488216 6.350565 6.141362 8.090626 33 H 9.123853 8.702768 7.416811 7.330742 9.498886 34 H 7.309297 7.049642 5.819530 5.956226 7.957696 26 27 28 29 30 26 H 0.000000 27 H 2.487570 0.000000 28 H 4.289672 2.458850 0.000000 29 C 9.749311 8.873133 6.814640 0.000000 30 H 10.416288 9.686329 7.611915 1.098911 0.000000 31 H 10.445729 9.445368 7.419543 1.099243 1.757389 32 H 9.034633 8.342637 6.474394 1.088869 1.767781 33 H 10.177710 8.935479 6.585998 2.176029 2.498146 34 H 8.363710 6.945615 4.515258 3.506432 4.107375 31 32 33 34 31 H 0.000000 32 H 1.768624 0.000000 33 H 2.532348 3.104413 0.000000 34 H 4.098482 3.904177 2.250635 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1485697 0.3134585 0.3019145 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9522515662 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000236 0.000651 -0.000645 Rot= 1.000000 0.000013 0.000078 0.000107 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) = -796.934908798 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 -0.002344730 0.000312412 0.001965159 2 6 0.003650034 0.000021232 -0.003033684 3 6 -0.000644823 -0.002845000 -0.000044633 4 1 -0.000649591 0.002519373 0.001074484 5 6 -0.000004242 0.000007241 0.000001910 6 1 0.000000076 -0.000009648 0.000001105 7 1 0.000005788 -0.000006339 -0.000002773 8 1 0.000003994 -0.000001205 0.000008164 9 14 -0.000007618 0.000012117 0.000010010 10 6 -0.000001209 -0.000009661 -0.000003621 11 1 0.000002777 0.000002592 0.000001576 12 1 0.000000862 -0.000001249 0.000001981 13 1 -0.000000715 0.000001013 0.000001801 14 6 0.000002446 -0.000000919 -0.000004178 15 1 -0.000002562 0.000000839 0.000001199 16 1 -0.000005797 0.000000446 0.000000390 17 1 -0.000002668 -0.000002270 0.000000588 18 6 0.000008934 0.000007372 -0.000004017 19 6 -0.000004099 -0.000006424 -0.000001437 20 6 0.000006215 -0.000005203 0.000001770 21 6 0.000003182 0.000012341 -0.000003903 22 6 -0.000004955 -0.000004194 -0.000005908 23 6 -0.000002426 -0.000005288 0.000006177 24 1 0.000001763 0.000004935 0.000003188 25 1 0.000002785 0.000001316 0.000000104 26 1 0.000000834 0.000001480 -0.000001889 27 1 -0.000000817 0.000003496 -0.000004579 28 1 -0.000001005 0.000003728 -0.000002467 29 6 0.000002696 -0.000028431 0.000016338 30 1 -0.000008938 0.000001962 0.000003026 31 1 0.000000474 0.000004838 0.000007612 32 1 -0.000000014 0.000006185 -0.000005111 33 1 -0.000001599 -0.000006254 0.000005785 34 1 -0.000005048 0.000007170 0.000005831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650034 RMS 0.000689005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198797 RMS 0.000265845 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= -1.48D-06 DEPred=-1.38D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2495D+00 7.4314D-02 Trust test= 1.08D+00 RLast= 2.48D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00052 0.00107 0.00111 0.00133 0.00174 Eigenvalues --- 0.00372 0.01282 0.01354 0.01925 0.01997 Eigenvalues --- 0.02083 0.02135 0.02145 0.02224 0.02233 Eigenvalues --- 0.02308 0.02479 0.02590 0.02884 0.02958 Eigenvalues --- 0.03172 0.03515 0.04107 0.04660 0.05037 Eigenvalues --- 0.05237 0.05251 0.05490 0.05575 0.05624 Eigenvalues --- 0.06956 0.06987 0.08472 0.09583 0.11945 Eigenvalues --- 0.12779 0.13091 0.13697 0.13852 0.14629 Eigenvalues --- 0.14992 0.15563 0.15700 0.15942 0.15980 Eigenvalues --- 0.16006 0.16007 0.16022 0.16089 0.16139 Eigenvalues --- 0.16399 0.16437 0.16696 0.16851 0.17381 Eigenvalues --- 0.18567 0.18696 0.19751 0.19832 0.20082 Eigenvalues --- 0.20397 0.21979 0.22018 0.23296 0.28465 Eigenvalues --- 0.30640 0.33476 0.33784 0.33821 0.33860 Eigenvalues --- 0.34005 0.34039 0.34086 0.34109 0.34137 Eigenvalues --- 0.34230 0.34291 0.34522 0.34598 0.34734 Eigenvalues --- 0.34780 0.34973 0.35104 0.35127 0.35130 Eigenvalues --- 0.35153 0.35163 0.41341 0.41400 0.43984 Eigenvalues --- 0.45577 0.46017 0.46400 0.47462 0.63719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.05632763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08491 -0.08491 Iteration 1 RMS(Cart)= 0.00345850 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 0.00000 0.00000 0.00000 0.00000 2.53825 R2 2.84481 0.00001 0.00000 0.00006 0.00006 2.84487 R3 2.06330 -0.00001 0.00000 -0.00002 -0.00002 2.06328 R4 2.85646 0.00003 0.00002 0.00007 0.00010 2.85655 R5 2.06370 0.00001 -0.00001 0.00001 0.00000 2.06370 R6 2.08679 -0.00001 0.00000 -0.00003 -0.00004 2.08675 R7 2.91099 0.00001 0.00005 0.00003 0.00007 2.91107 R8 3.64301 0.00001 -0.00003 0.00001 -0.00001 3.64299 R9 2.07149 0.00000 0.00000 0.00002 0.00002 2.07151 R10 2.07044 0.00000 -0.00001 -0.00001 -0.00001 2.07043 R11 2.07029 0.00000 0.00001 0.00001 0.00001 2.07030 R12 3.57533 0.00000 0.00000 -0.00001 -0.00001 3.57532 R13 3.58319 0.00000 0.00000 0.00001 0.00001 3.58320 R14 3.58233 0.00000 0.00001 -0.00001 -0.00001 3.58232 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R17 2.07109 0.00000 0.00000 -0.00001 0.00000 2.07108 R18 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R19 2.07246 0.00000 0.00000 -0.00001 -0.00001 2.07245 R20 2.07106 0.00000 0.00000 0.00001 0.00001 2.07106 R21 2.66208 -0.00001 0.00000 0.00000 0.00000 2.66208 R22 2.65794 0.00001 0.00000 -0.00001 -0.00001 2.65793 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05795 0.00000 0.00000 0.00002 0.00001 2.05797 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63635 0.00001 0.00000 0.00001 0.00001 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63976 -0.00001 0.00000 -0.00001 0.00000 2.63976 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R32 2.07664 0.00001 0.00000 0.00000 0.00000 2.07664 R33 2.07727 -0.00001 -0.00001 -0.00001 -0.00002 2.07725 R34 2.05766 -0.00001 0.00000 -0.00001 -0.00001 2.05765 A1 2.30535 -0.00002 -0.00004 -0.00008 -0.00012 2.30523 A2 2.00806 0.00001 0.00002 0.00003 0.00005 2.00811 A3 1.96966 0.00001 0.00002 0.00004 0.00007 1.96972 A4 2.34008 0.00003 -0.00009 0.00005 -0.00004 2.34005 A5 1.99043 0.00005 0.00001 0.00003 0.00003 1.99046 A6 1.95103 -0.00002 0.00008 -0.00009 -0.00002 1.95102 A7 1.84452 -0.00002 0.00004 -0.00014 -0.00010 1.84441 A8 2.05939 0.00023 -0.00007 0.00008 0.00001 2.05940 A9 1.91916 -0.00027 0.00000 -0.00014 -0.00014 1.91902 A10 1.85067 0.00072 -0.00007 -0.00005 -0.00012 1.85056 A11 1.83682 -0.00078 0.00011 0.00018 0.00029 1.83711 A12 1.93626 0.00003 0.00002 0.00007 0.00009 1.93635 A13 1.94799 0.00001 -0.00001 0.00001 0.00000 1.94798 A14 1.92178 0.00001 -0.00001 -0.00005 -0.00005 1.92173 A15 1.96023 0.00000 0.00003 0.00010 0.00012 1.96035 A16 1.87555 -0.00001 -0.00001 0.00001 0.00000 1.87555 A17 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0.00000 0.00000 2.07158 A55 1.92304 0.00000 -0.00001 -0.00010 -0.00011 1.92293 A56 1.92558 0.00000 0.00001 0.00009 0.00009 1.92567 A57 1.99243 0.00000 -0.00003 -0.00005 -0.00008 1.99235 A58 1.85287 0.00001 0.00003 0.00004 0.00008 1.85295 A59 1.88157 0.00001 -0.00001 0.00002 0.00001 1.88158 A60 1.88246 0.00000 0.00001 0.00001 0.00002 1.88248 D1 0.06036 -0.00056 0.00012 0.00098 0.00110 0.06146 D2 3.13381 0.00057 0.00006 0.00065 0.00071 3.13453 D3 -3.09882 -0.00056 -0.00001 0.00041 0.00041 -3.09841 D4 -0.02536 0.00057 -0.00007 0.00009 0.00002 -0.02534 D5 2.14946 0.00000 -0.00064 0.00057 -0.00007 2.14939 D6 -2.09345 0.00000 -0.00061 0.00062 0.00001 -2.09344 D7 0.02954 0.00000 -0.00060 0.00066 0.00006 0.02960 D8 -0.97485 0.00000 -0.00051 0.00113 0.00062 -0.97423 D9 1.06542 0.00000 -0.00048 0.00118 0.00070 1.06613 D10 -3.09477 0.00000 -0.00047 0.00122 0.00075 -3.09402 D11 2.09439 0.00220 0.00000 0.00000 0.00000 2.09439 D12 0.02955 0.00114 0.00010 0.00012 0.00022 0.02978 D13 -2.21467 0.00116 0.00014 0.00008 0.00022 -2.21444 D14 -0.98019 0.00108 0.00006 0.00032 0.00038 -0.97981 D15 -3.04503 0.00003 0.00017 0.00044 0.00060 -3.04443 D16 0.99393 0.00004 0.00021 0.00040 0.00061 0.99454 D17 0.98478 0.00027 -0.00018 -0.00138 -0.00156 0.98322 D18 3.06623 0.00027 -0.00020 -0.00139 -0.00159 3.06464 D19 -1.13076 0.00027 -0.00020 -0.00144 -0.00164 -1.13240 D20 -1.07680 -0.00040 -0.00013 -0.00121 -0.00134 -1.07815 D21 1.00465 -0.00040 -0.00016 -0.00122 -0.00138 1.00327 D22 3.09084 -0.00040 -0.00015 -0.00128 -0.00143 3.08942 D23 -3.06224 0.00012 -0.00023 -0.00144 -0.00166 -3.06391 D24 -0.98079 0.00012 -0.00025 -0.00145 -0.00170 -0.98249 D25 1.10540 0.00012 -0.00025 -0.00150 -0.00175 1.10365 D26 1.21768 0.00022 -0.00026 -0.00068 -0.00094 1.21674 D27 -0.88622 0.00022 -0.00025 -0.00065 -0.00090 -0.88712 D28 -2.95727 0.00022 -0.00026 -0.00073 -0.00098 -2.95826 D29 -3.08643 -0.00033 -0.00016 -0.00081 -0.00097 -3.08740 D30 1.09286 -0.00032 -0.00015 -0.00078 -0.00093 1.09193 D31 -0.97819 -0.00033 -0.00016 -0.00086 -0.00101 -0.97921 D32 -1.09228 0.00011 -0.00017 -0.00074 -0.00091 -1.09318 D33 3.08701 0.00011 -0.00016 -0.00071 -0.00087 3.08614 D34 1.01596 0.00010 -0.00017 -0.00078 -0.00095 1.01500 D35 -3.07688 0.00000 0.00005 0.00090 0.00095 -3.07592 D36 -0.99440 0.00000 0.00005 0.00086 0.00092 -0.99348 D37 1.09071 0.00000 0.00006 0.00092 0.00098 1.09168 D38 -0.96400 0.00000 0.00002 0.00082 0.00084 -0.96316 D39 1.11848 0.00000 0.00002 0.00078 0.00080 1.11928 D40 -3.07960 0.00000 0.00002 0.00084 0.00087 -3.07874 D41 1.11924 0.00000 0.00002 0.00089 0.00091 1.12015 D42 -3.08146 0.00000 0.00002 0.00085 0.00087 -3.08059 D43 -0.99636 0.00000 0.00002 0.00091 0.00093 -0.99543 D44 -3.07003 0.00000 -0.00012 -0.00043 -0.00055 -3.07059 D45 -0.98498 0.00000 -0.00014 -0.00053 -0.00067 -0.98565 D46 1.12438 0.00000 -0.00014 -0.00046 -0.00061 1.12377 D47 1.10523 0.00000 -0.00009 -0.00036 -0.00044 1.10478 D48 -3.09291 0.00000 -0.00010 -0.00045 -0.00056 -3.09346 D49 -0.98355 0.00000 -0.00011 -0.00039 -0.00050 -0.98404 D50 -0.99918 0.00000 -0.00008 -0.00036 -0.00044 -0.99962 D51 1.08587 0.00000 -0.00010 -0.00046 -0.00055 1.08532 D52 -3.08795 0.00000 -0.00010 -0.00039 -0.00049 -3.08845 D53 1.12471 0.00000 -0.00048 -0.00461 -0.00508 1.11963 D54 -2.01585 0.00000 -0.00053 -0.00488 -0.00542 -2.02127 D55 -3.05791 0.00000 -0.00049 -0.00465 -0.00514 -3.06305 D56 0.08471 0.00000 -0.00054 -0.00493 -0.00547 0.07924 D57 -0.96537 0.00000 -0.00048 -0.00460 -0.00508 -0.97045 D58 2.17725 0.00000 -0.00053 -0.00488 -0.00541 2.17184 D59 -3.14025 0.00000 -0.00005 -0.00027 -0.00032 -3.14058 D60 0.00350 0.00000 -0.00004 -0.00028 -0.00032 0.00318 D61 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00036 D62 -3.13907 0.00000 0.00001 -0.00001 0.00000 -3.13907 D63 3.14148 0.00000 0.00005 0.00030 0.00035 -3.14135 D64 -0.00262 0.00000 0.00004 0.00028 0.00032 -0.00230 D65 0.00089 0.00000 -0.00001 0.00003 0.00003 0.00091 D66 3.13996 0.00000 -0.00001 0.00001 0.00000 3.13996 D67 -0.00090 0.00000 0.00001 -0.00007 -0.00005 -0.00095 D68 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D69 3.13856 0.00000 0.00000 -0.00006 -0.00006 3.13850 D70 -0.00171 0.00000 -0.00001 0.00000 -0.00001 -0.00172 D71 0.00018 0.00000 -0.00002 0.00012 0.00010 0.00028 D72 -3.14056 0.00000 -0.00001 0.00001 0.00000 -3.14055 D73 3.14045 0.00000 -0.00001 0.00005 0.00005 3.14050 D74 -0.00029 0.00000 0.00000 -0.00005 -0.00005 -0.00034 D75 0.00104 0.00000 0.00001 -0.00009 -0.00008 0.00096 D76 -3.14036 0.00000 0.00002 -0.00007 -0.00005 -3.14041 D77 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D78 0.00038 0.00000 0.00000 0.00004 0.00004 0.00043 D79 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00158 D80 -3.14071 0.00000 0.00001 0.00004 0.00005 -3.14066 D81 3.13980 0.00000 0.00000 -0.00001 -0.00001 3.13979 D82 0.00070 0.00000 0.00000 0.00001 0.00002 0.00071 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.016270 0.001800 NO RMS Displacement 0.003458 0.001200 NO Predicted change in Energy=-1.031509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089640 0.126251 -0.133491 2 6 0 0.846237 0.920978 0.641180 3 6 0 1.796565 0.673238 1.790313 4 1 0 2.774962 1.062384 1.457594 5 6 0 2.043426 -0.784437 2.223084 6 1 0 2.400791 -1.398435 1.388258 7 1 0 2.807075 -0.820137 3.007917 8 1 0 1.140731 -1.257751 2.624778 9 14 0 1.302617 1.765974 3.299720 10 6 0 -0.325207 1.142531 4.035310 11 1 0 -0.668696 1.783583 4.855672 12 1 0 -1.104237 1.141948 3.263919 13 1 0 -0.246044 0.119854 4.421336 14 6 0 1.099080 3.572927 2.762252 15 1 0 0.889230 4.206979 3.631824 16 1 0 2.005756 3.963039 2.284249 17 1 0 0.271088 3.694972 2.054678 18 6 0 2.690376 1.674239 4.587866 19 6 0 3.972595 2.176268 4.290631 20 6 0 5.012613 2.120850 5.218791 21 6 0 4.794078 1.558297 6.478280 22 6 0 3.533370 1.054297 6.799063 23 6 0 2.498155 1.112603 5.862977 24 1 0 1.523882 0.714057 6.136400 25 1 0 3.354846 0.615751 7.777864 26 1 0 5.601791 1.514225 7.204492 27 1 0 5.992063 2.516720 4.961556 28 1 0 4.167613 2.622431 3.316521 29 6 0 -0.162970 -1.357713 -0.113700 30 1 0 -1.239730 -1.557713 -0.023188 31 1 0 0.153897 -1.811795 -1.063288 32 1 0 0.342671 -1.885006 0.693710 33 1 0 -0.464269 0.640270 -0.921584 34 1 0 0.820588 1.974965 0.356477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343185 0.000000 3 C 2.629413 1.511623 0.000000 4 H 3.258658 2.099168 1.104263 0.000000 5 C 3.193757 2.616127 1.540470 2.128818 0.000000 6 H 3.159400 2.890405 2.195124 2.490069 1.096193 7 H 4.260112 3.532394 2.175744 2.438938 1.095626 8 H 3.260108 2.961123 2.203445 3.068559 1.095556 9 Si 3.993363 2.826683 1.927788 2.460949 2.865753 10 C 4.310897 3.597428 3.124446 4.032628 3.550745 11 H 5.311645 4.560817 4.087395 4.891404 4.569557 12 H 3.741574 3.275963 3.287226 4.279874 3.834329 13 H 4.567185 4.015527 3.376503 4.335736 3.300262 14 C 4.613446 3.405248 3.136773 3.288395 4.491004 15 H 5.609749 4.443378 4.086777 4.262832 5.313280 16 H 4.923202 3.646683 3.333245 3.112689 4.748019 17 H 4.190081 3.166041 3.395268 3.681903 4.820233 18 C 5.608147 4.420926 3.102774 3.190631 3.472150 19 C 6.233199 4.966725 3.639477 3.271263 4.094168 20 C 7.540624 6.304990 4.918639 4.502670 5.121622 21 C 8.240025 7.075547 5.634310 5.434155 5.582219 22 C 7.796208 6.719969 5.315005 5.395048 5.151743 23 C 6.536931 5.480211 4.155943 4.414356 4.129692 24 H 6.458646 5.540709 4.354824 4.855693 4.222493 25 H 8.572673 7.570901 6.187270 6.362512 5.876727 26 H 9.282041 8.126764 6.670857 6.420433 6.539130 27 H 8.155516 6.905907 5.572917 4.974191 5.829973 28 H 5.896047 4.591725 3.427905 2.798005 4.161072 29 C 1.505441 2.603992 3.404381 4.117922 3.264566 30 H 2.148284 3.307045 4.181509 5.017507 4.052507 31 H 2.150505 3.294327 4.125141 4.635271 3.927598 32 H 2.189393 2.851295 3.140217 3.897008 2.538269 33 H 1.091843 2.058751 3.530842 4.041198 4.266997 34 H 2.047461 1.092064 2.168619 2.421743 3.548782 6 7 8 9 10 6 H 0.000000 7 H 1.767142 0.000000 8 H 1.771025 1.764938 0.000000 9 Si 3.856574 3.006080 3.102365 0.000000 10 C 4.571046 3.836509 3.146415 1.891979 0.000000 11 H 5.618715 4.719592 4.183375 2.511447 1.096324 12 H 4.717719 4.383341 3.347676 2.486691 1.096327 13 H 4.302384 3.493262 2.654912 2.523110 1.095971 14 C 5.319470 4.719811 4.832814 1.896148 3.091294 15 H 6.224072 5.416575 5.562434 2.497936 3.320919 16 H 5.450161 4.903527 5.302912 2.520452 4.056460 17 H 5.560805 5.265559 5.060708 2.516986 3.285336 18 C 4.445524 2.954957 3.853787 1.895683 3.111555 19 C 4.865474 3.461537 4.752579 2.877330 4.427742 20 C 5.820650 4.289728 5.756328 4.191997 5.554283 21 C 6.354401 4.652800 6.010536 4.726169 5.687534 22 C 6.047764 4.291130 5.338065 4.210480 4.747077 23 C 5.132047 3.461544 4.236402 2.902841 3.363426 24 H 5.270337 3.713186 4.045531 3.033519 2.831483 25 H 6.767144 5.011410 5.913257 5.058501 5.275130 26 H 7.249729 5.556161 6.968406 5.813219 6.731358 27 H 6.402665 5.009537 6.575909 5.031522 6.531020 28 H 4.796585 3.714509 4.969541 2.990319 4.784579 29 C 2.971600 4.342194 3.034616 4.853536 4.846837 30 H 3.907805 5.109623 3.573275 5.343420 4.959745 31 H 3.351041 4.959581 3.857802 5.758110 5.912131 32 H 2.225985 3.544402 2.181599 4.587204 4.558326 33 H 4.207167 5.317467 4.330727 4.712590 4.984216 34 H 3.865416 4.334612 3.962087 2.989768 3.942031 11 12 13 14 15 11 H 0.000000 12 H 1.770613 0.000000 13 H 1.770672 1.766575 0.000000 14 C 3.272490 3.319027 4.060251 0.000000 15 H 3.130141 3.674736 4.314716 1.096455 0.000000 16 H 4.302898 4.311654 4.940427 1.096693 1.766945 17 H 3.518831 3.141929 4.318562 1.095960 1.769644 18 C 3.371504 4.054042 3.326621 3.077354 3.251602 19 C 4.692020 5.281872 4.694980 3.541706 3.750327 20 C 5.702883 6.495816 5.682728 4.843434 4.885968 21 C 5.703114 6.730199 5.630539 5.614322 5.510505 22 C 4.686789 5.832009 4.561879 5.344633 5.192522 23 C 3.390254 4.442205 3.254920 4.198225 4.140271 24 H 2.755277 3.916790 2.535184 4.442799 4.344673 25 H 5.108026 6.366789 4.947586 6.244176 6.013803 26 H 6.701382 7.787009 6.624757 6.651778 6.497931 27 H 6.701821 7.424920 6.704534 5.467521 5.537514 28 H 5.144175 5.476039 5.192676 3.259839 3.654861 29 C 5.900692 4.306112 4.770394 5.845947 6.789836 30 H 5.940843 4.255772 4.853394 6.289053 7.150053 31 H 6.974058 5.388155 5.828578 6.672583 7.668796 32 H 5.639445 4.226342 4.273318 5.885581 6.785538 33 H 5.892847 4.263763 5.372640 4.961370 5.940278 34 H 4.743137 3.584981 4.593716 2.901516 3.964151 16 17 18 19 20 16 H 0.000000 17 H 1.770208 0.000000 18 C 3.318729 4.043930 0.000000 19 C 3.329650 4.583351 1.408711 0.000000 20 C 4.587634 5.913674 2.447511 1.395059 0.000000 21 C 5.580987 6.677655 2.830666 2.417133 1.396616 22 C 5.583720 6.334417 2.446294 2.782798 2.413079 23 C 4.601601 5.111908 1.406517 2.403669 2.784607 24 H 5.062326 5.207284 2.163472 3.397222 3.871991 25 H 6.572989 7.193471 3.426077 3.870093 3.400348 26 H 6.567872 7.726101 3.917738 3.403405 2.158271 27 H 5.015022 6.524398 3.427908 2.155063 1.087292 28 H 2.745258 4.233852 2.167399 1.089029 2.141084 29 C 6.226069 5.515424 6.280052 6.999289 8.205030 30 H 6.807066 5.847290 6.866809 7.727870 8.949969 31 H 6.927055 6.329292 7.107862 7.691004 8.862129 32 H 6.284529 5.743998 5.774461 6.527491 7.637513 33 H 5.236333 4.327827 6.432334 7.015143 8.360177 34 H 3.012203 2.478762 4.635860 5.045120 6.421562 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418368 1.396900 0.000000 24 H 3.394673 2.143112 1.087569 0.000000 25 H 2.156085 1.087311 2.155824 2.460995 0.000000 26 H 1.087072 2.157376 3.404926 4.290738 2.486920 27 H 2.157358 3.400041 3.871885 4.959283 4.301184 28 H 3.394342 3.871615 3.398692 4.310792 4.958925 29 C 8.748122 8.201648 6.993191 6.797166 8.862640 30 H 9.401353 8.726293 7.466545 7.123132 9.310772 31 H 9.474389 9.025070 7.875328 7.751922 9.711077 32 H 8.070478 7.489687 6.352408 6.145996 8.093962 33 H 9.124197 8.704076 7.418175 7.333030 9.500876 34 H 7.310178 7.050797 5.820605 5.957518 7.959077 26 27 28 29 30 26 H 0.000000 27 H 2.487583 0.000000 28 H 4.289674 2.458847 0.000000 29 C 9.748663 8.868702 6.808959 0.000000 30 H 10.415496 9.682329 7.607011 1.098910 0.000000 31 H 10.445005 9.440284 7.413164 1.099232 1.757431 32 H 9.033460 8.336985 6.467327 1.088863 1.767782 33 H 10.178113 8.934014 6.583679 2.176096 2.497916 34 H 8.364657 6.945819 4.514826 3.506451 4.107173 31 32 33 34 31 H 0.000000 32 H 1.768626 0.000000 33 H 2.532752 3.104408 0.000000 34 H 4.098751 3.904038 2.250713 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1486652 0.3134675 0.3019389 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9624183297 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000071 0.000208 -0.000098 Rot= 1.000000 0.000008 0.000024 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) = -796.934908935 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002368955 0.000297159 0.002004635 2 6 0.003679743 0.000018823 -0.003042473 3 6 -0.000666478 -0.002860593 -0.000044403 4 1 -0.000647663 0.002528888 0.001072122 5 6 -0.000001809 0.000005983 -0.000001188 6 1 0.000002891 -0.000001421 0.000006906 7 1 0.000002565 -0.000001044 -0.000000529 8 1 -0.000001036 -0.000000058 -0.000002006 9 14 -0.000007211 0.000006975 0.000005028 10 6 0.000000130 -0.000002671 0.000001439 11 1 -0.000000168 -0.000000922 0.000001053 12 1 0.000000374 -0.000000613 0.000000003 13 1 0.000000672 -0.000000497 0.000001195 14 6 -0.000001441 0.000001499 -0.000000432 15 1 -0.000000077 -0.000001622 0.000000355 16 1 -0.000003435 0.000001758 -0.000001509 17 1 -0.000001606 -0.000004412 0.000000478 18 6 0.000007525 0.000004594 -0.000006414 19 6 -0.000004926 -0.000002685 -0.000000427 20 6 0.000002834 0.000002232 0.000003231 21 6 0.000005178 0.000000135 -0.000005603 22 6 -0.000002103 0.000004855 -0.000001534 23 6 -0.000000987 -0.000002104 0.000003617 24 1 0.000002045 0.000002757 0.000001519 25 1 0.000003452 0.000001279 -0.000000527 26 1 0.000001255 0.000001799 -0.000001572 27 1 -0.000000495 0.000002450 -0.000002873 28 1 -0.000001132 0.000000450 -0.000002211 29 6 0.000012011 -0.000003917 0.000010357 30 1 -0.000005429 -0.000002227 -0.000000706 31 1 -0.000002151 0.000000343 0.000001026 32 1 -0.000001516 0.000002889 -0.000002237 33 1 -0.000002428 -0.000005409 0.000001945 34 1 0.000000372 0.000005329 0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679743 RMS 0.000693886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207386 RMS 0.000266855 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= -1.36D-07 DEPred=-1.03D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.45D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00025 0.00109 0.00111 0.00131 0.00180 Eigenvalues --- 0.00506 0.01279 0.01343 0.01944 0.02000 Eigenvalues --- 0.02082 0.02135 0.02147 0.02229 0.02254 Eigenvalues --- 0.02306 0.02474 0.02561 0.02878 0.02952 Eigenvalues --- 0.03183 0.03484 0.04109 0.04661 0.05028 Eigenvalues --- 0.05210 0.05243 0.05486 0.05579 0.05643 Eigenvalues --- 0.06958 0.06995 0.08468 0.09600 0.11970 Eigenvalues --- 0.12548 0.13103 0.13631 0.13864 0.14631 Eigenvalues --- 0.14975 0.15563 0.15687 0.15951 0.15980 Eigenvalues --- 0.16005 0.16008 0.16024 0.16110 0.16151 Eigenvalues --- 0.16396 0.16413 0.16661 0.16850 0.17357 Eigenvalues --- 0.18539 0.18621 0.19644 0.19818 0.20078 Eigenvalues --- 0.20378 0.21982 0.22011 0.23310 0.28580 Eigenvalues --- 0.31006 0.33450 0.33760 0.33824 0.33877 Eigenvalues --- 0.33994 0.34050 0.34086 0.34109 0.34137 Eigenvalues --- 0.34252 0.34291 0.34526 0.34594 0.34731 Eigenvalues --- 0.34771 0.34987 0.35116 0.35127 0.35129 Eigenvalues --- 0.35153 0.35179 0.41330 0.41398 0.43959 Eigenvalues --- 0.45584 0.46021 0.46420 0.48350 0.64158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.00330148D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51438 -0.48877 -0.02560 Iteration 1 RMS(Cart)= 0.00543241 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 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 2.53825 0.00000 0.00000 0.00000 0.00000 2.53825 R2 2.84487 0.00000 0.00003 0.00000 0.00003 2.84490 R3 2.06328 0.00000 -0.00001 0.00000 -0.00001 2.06327 R4 2.85655 0.00001 0.00006 0.00000 0.00006 2.85661 R5 2.06370 0.00001 0.00000 0.00001 0.00001 2.06371 R6 2.08675 -0.00001 -0.00002 -0.00001 -0.00003 2.08673 R7 2.91107 0.00000 0.00005 -0.00002 0.00003 2.91110 R8 3.64299 0.00001 -0.00001 0.00001 -0.00001 3.64298 R9 2.07151 0.00000 0.00001 -0.00001 0.00000 2.07151 R10 2.07043 0.00000 -0.00001 0.00000 -0.00001 2.07043 R11 2.07030 0.00000 0.00001 0.00000 0.00001 2.07031 R12 3.57532 0.00000 -0.00001 -0.00001 -0.00002 3.57531 R13 3.58320 0.00000 0.00001 0.00001 0.00002 3.58322 R14 3.58232 0.00000 0.00000 0.00000 0.00000 3.58232 R15 2.07175 0.00000 0.00001 0.00000 0.00001 2.07176 R16 2.07176 0.00000 -0.00001 0.00000 -0.00001 2.07175 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07200 0.00000 0.00001 0.00000 0.00001 2.07201 R19 2.07245 0.00000 -0.00001 0.00000 -0.00001 2.07244 R20 2.07106 0.00000 0.00000 0.00000 0.00001 2.07107 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65793 0.00000 0.00000 -0.00001 -0.00001 2.65792 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05797 0.00000 0.00001 0.00001 0.00002 2.05798 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63636 0.00000 0.00000 -0.00001 0.00000 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63976 0.00000 0.00000 0.00001 0.00001 2.63976 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R32 2.07664 0.00000 0.00000 0.00001 0.00001 2.07665 R33 2.07725 0.00000 -0.00001 0.00000 -0.00001 2.07724 R34 2.05765 -0.00001 -0.00001 -0.00001 -0.00001 2.05764 A1 2.30523 -0.00001 -0.00007 -0.00002 -0.00010 2.30514 A2 2.00811 0.00001 0.00003 0.00002 0.00005 2.00816 A3 1.96972 0.00000 0.00004 0.00000 0.00004 1.96976 A4 2.34005 0.00003 -0.00004 0.00001 -0.00004 2.34001 A5 1.99046 0.00005 0.00002 0.00003 0.00005 1.99051 A6 1.95102 -0.00003 0.00002 -0.00004 -0.00002 1.95100 A7 1.84441 -0.00002 -0.00004 -0.00004 -0.00008 1.84434 A8 2.05940 0.00023 -0.00002 -0.00005 -0.00006 2.05934 A9 1.91902 -0.00027 -0.00007 -0.00008 -0.00015 1.91887 A10 1.85056 0.00073 -0.00008 0.00009 0.00001 1.85057 A11 1.83711 -0.00079 0.00018 0.00010 0.00029 1.83740 A12 1.93635 0.00003 0.00005 -0.00001 0.00004 1.93639 A13 1.94798 0.00001 -0.00001 0.00004 0.00004 1.94802 A14 1.92173 0.00000 -0.00003 0.00004 0.00000 1.92173 A15 1.96035 0.00000 0.00007 -0.00006 0.00001 1.96036 A16 1.87555 0.00000 0.00000 -0.00004 -0.00004 1.87551 A17 1.88164 0.00000 0.00000 0.00000 0.00000 1.88164 A18 1.87295 0.00000 -0.00004 0.00001 -0.00002 1.87292 A19 1.91568 0.00000 -0.00005 0.00000 -0.00005 1.91563 A20 1.92382 0.00000 -0.00005 -0.00004 -0.00009 1.92374 A21 1.89340 0.00000 0.00007 0.00000 0.00006 1.89347 A22 1.90908 0.00000 0.00003 0.00005 0.00007 1.90915 A23 1.92806 0.00000 -0.00003 -0.00002 -0.00005 1.92802 A24 1.89368 0.00000 0.00003 0.00002 0.00004 1.89373 A25 1.94745 0.00000 0.00000 0.00008 0.00008 1.94753 A26 1.91557 0.00000 0.00001 -0.00003 -0.00002 1.91555 A27 1.96306 0.00000 -0.00002 -0.00009 -0.00012 1.96294 A28 1.87988 0.00000 -0.00002 -0.00005 -0.00007 1.87981 A29 1.88041 0.00000 0.00000 0.00001 0.00001 1.88042 A30 1.87408 0.00000 0.00003 0.00008 0.00011 1.87420 A31 1.92497 0.00000 0.00001 -0.00002 -0.00001 1.92496 A32 1.95388 0.00000 -0.00009 -0.00011 -0.00020 1.95368 A33 1.95004 -0.00001 0.00007 0.00007 0.00014 1.95018 A34 1.87360 0.00000 -0.00001 -0.00002 -0.00002 1.87357 A35 1.87867 0.00000 -0.00001 0.00001 0.00000 1.87868 A36 1.87925 0.00000 0.00003 0.00007 0.00011 1.87935 A37 2.10100 0.00000 0.00002 0.00002 0.00004 2.10104 A38 2.13567 0.00000 -0.00003 -0.00003 -0.00005 2.13561 A39 2.04652 0.00000 0.00001 0.00000 0.00001 2.04653 A40 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A41 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A42 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A43 2.09364 0.00000 -0.00001 -0.00001 -0.00001 2.09363 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09551 0.00000 0.00001 0.00001 0.00001 2.09552 A46 2.08780 0.00000 0.00001 0.00000 0.00000 2.08780 A47 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A48 2.09808 0.00000 0.00000 0.00000 -0.00001 2.09807 A49 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12104 0.00000 -0.00001 -0.00001 -0.00002 2.12103 A53 2.09056 0.00000 0.00001 0.00002 0.00003 2.09059 A54 2.07158 0.00000 0.00000 -0.00001 -0.00001 2.07157 A55 1.92293 0.00000 -0.00006 0.00001 -0.00005 1.92288 A56 1.92567 0.00000 0.00005 -0.00004 0.00001 1.92568 A57 1.99235 0.00000 -0.00005 0.00001 -0.00003 1.99232 A58 1.85295 0.00000 0.00005 -0.00003 0.00002 1.85297 A59 1.88158 0.00000 0.00000 0.00004 0.00004 1.88162 A60 1.88248 0.00000 0.00002 0.00000 0.00001 1.88250 D1 0.06146 -0.00057 0.00061 -0.00010 0.00050 0.06196 D2 3.13453 0.00057 0.00039 -0.00005 0.00033 3.13486 D3 -3.09841 -0.00057 0.00021 -0.00004 0.00017 -3.09824 D4 -0.02534 0.00057 -0.00001 0.00001 0.00000 -0.02535 D5 2.14939 0.00000 -0.00023 0.00008 -0.00014 2.14925 D6 -2.09344 0.00000 -0.00017 0.00004 -0.00014 -2.09358 D7 0.02960 0.00000 -0.00015 0.00001 -0.00014 0.02946 D8 -0.97423 0.00000 0.00016 0.00002 0.00018 -0.97405 D9 1.06613 0.00000 0.00022 -0.00003 0.00019 1.06632 D10 -3.09402 0.00000 0.00024 -0.00005 0.00019 -3.09383 D11 2.09439 0.00221 0.00000 0.00000 0.00000 2.09440 D12 0.02978 0.00115 0.00015 -0.00006 0.00008 0.02986 D13 -2.21444 0.00116 0.00016 0.00007 0.00023 -2.21422 D14 -0.97981 0.00109 0.00022 -0.00005 0.00017 -0.97964 D15 -3.04443 0.00003 0.00036 -0.00011 0.00025 -3.04418 D16 0.99454 0.00004 0.00037 0.00002 0.00039 0.99493 D17 0.98322 0.00027 -0.00085 0.00028 -0.00058 0.98264 D18 3.06464 0.00027 -0.00088 0.00028 -0.00060 3.06404 D19 -1.13240 0.00027 -0.00090 0.00029 -0.00062 -1.13302 D20 -1.07815 -0.00039 -0.00073 0.00028 -0.00045 -1.07859 D21 1.00327 -0.00039 -0.00076 0.00029 -0.00047 1.00280 D22 3.08942 -0.00039 -0.00078 0.00029 -0.00049 3.08893 D23 -3.06391 0.00012 -0.00093 0.00011 -0.00081 -3.06472 D24 -0.98249 0.00012 -0.00095 0.00012 -0.00083 -0.98333 D25 1.10365 0.00012 -0.00097 0.00012 -0.00085 1.10280 D26 1.21674 0.00022 -0.00056 -0.00010 -0.00066 1.21608 D27 -0.88712 0.00022 -0.00054 -0.00013 -0.00067 -0.88779 D28 -2.95826 0.00022 -0.00058 -0.00013 -0.00071 -2.95897 D29 -3.08740 -0.00033 -0.00055 -0.00013 -0.00067 -3.08807 D30 1.09193 -0.00033 -0.00052 -0.00016 -0.00068 1.09125 D31 -0.97921 -0.00033 -0.00057 -0.00015 -0.00072 -0.97993 D32 -1.09318 0.00011 -0.00052 0.00003 -0.00049 -1.09367 D33 3.08614 0.00011 -0.00050 0.00000 -0.00049 3.08565 D34 1.01500 0.00011 -0.00054 0.00001 -0.00053 1.01447 D35 -3.07592 0.00000 0.00051 0.00066 0.00116 -3.07476 D36 -0.99348 0.00000 0.00049 0.00063 0.00112 -0.99236 D37 1.09168 0.00000 0.00052 0.00065 0.00117 1.09286 D38 -0.96316 0.00000 0.00044 0.00064 0.00107 -0.96209 D39 1.11928 0.00000 0.00042 0.00061 0.00103 1.12031 D40 -3.07874 0.00000 0.00045 0.00063 0.00108 -3.07765 D41 1.12015 0.00000 0.00047 0.00067 0.00114 1.12129 D42 -3.08059 0.00000 0.00045 0.00065 0.00110 -3.07950 D43 -0.99543 0.00000 0.00048 0.00067 0.00115 -0.99428 D44 -3.07059 0.00000 -0.00032 0.00001 -0.00032 -3.07090 D45 -0.98565 0.00000 -0.00038 -0.00010 -0.00049 -0.98614 D46 1.12377 0.00000 -0.00035 -0.00004 -0.00040 1.12337 D47 1.10478 0.00000 -0.00025 0.00000 -0.00025 1.10453 D48 -3.09346 0.00000 -0.00032 -0.00011 -0.00042 -3.09389 D49 -0.98404 0.00000 -0.00029 -0.00005 -0.00033 -0.98438 D50 -0.99962 0.00000 -0.00025 -0.00001 -0.00026 -0.99988 D51 1.08532 0.00000 -0.00031 -0.00012 -0.00043 1.08488 D52 -3.08845 0.00000 -0.00028 -0.00006 -0.00035 -3.08879 D53 1.11963 0.00000 -0.00276 -0.00543 -0.00819 1.11144 D54 -2.02127 0.00000 -0.00295 -0.00587 -0.00881 -2.03008 D55 -3.06305 0.00000 -0.00279 -0.00545 -0.00824 -3.07129 D56 0.07924 0.00000 -0.00298 -0.00588 -0.00886 0.07038 D57 -0.97045 0.00000 -0.00276 -0.00539 -0.00815 -0.97860 D58 2.17184 0.00000 -0.00294 -0.00583 -0.00877 2.16306 D59 -3.14058 0.00000 -0.00018 -0.00034 -0.00052 -3.14110 D60 0.00318 0.00000 -0.00018 -0.00045 -0.00062 0.00256 D61 0.00036 0.00000 0.00000 0.00007 0.00006 0.00042 D62 -3.13907 0.00000 0.00000 -0.00003 -0.00003 -3.13910 D63 -3.14135 0.00000 0.00019 0.00039 0.00058 -3.14077 D64 -0.00230 0.00000 0.00018 0.00044 0.00062 -0.00168 D65 0.00091 0.00000 0.00001 -0.00003 -0.00002 0.00090 D66 3.13996 0.00000 0.00000 0.00002 0.00002 3.13998 D67 -0.00095 0.00000 -0.00002 0.00000 -0.00003 -0.00098 D68 -3.14117 0.00000 0.00000 -0.00008 -0.00009 -3.14126 D69 3.13850 0.00000 -0.00003 0.00010 0.00007 3.13857 D70 -0.00172 0.00000 -0.00001 0.00002 0.00001 -0.00171 D71 0.00028 0.00000 0.00005 -0.00010 -0.00005 0.00023 D72 -3.14055 0.00000 0.00000 -0.00006 -0.00006 -3.14062 D73 3.14050 0.00000 0.00002 -0.00002 0.00000 3.14050 D74 -0.00034 0.00000 -0.00002 0.00002 -0.00001 -0.00034 D75 0.00096 0.00000 -0.00004 0.00014 0.00010 0.00106 D76 -3.14041 0.00000 -0.00002 0.00001 -0.00002 -3.14043 D77 -3.14139 0.00000 0.00001 0.00010 0.00011 -3.14128 D78 0.00043 0.00000 0.00002 -0.00003 -0.00001 0.00042 D79 -0.00158 0.00000 0.00001 -0.00007 -0.00006 -0.00165 D80 -3.14066 0.00000 0.00003 -0.00012 -0.00010 -3.14076 D81 3.13979 0.00000 -0.00001 0.00006 0.00005 3.13984 D82 0.00071 0.00000 0.00001 0.00001 0.00002 0.00073 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.026660 0.001800 NO RMS Displacement 0.005433 0.001200 NO Predicted change in Energy=-7.852768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089250 0.127322 -0.133558 2 6 0 0.845327 0.922382 0.641276 3 6 0 1.796840 0.674846 1.789512 4 1 0 2.774425 1.065632 1.456375 5 6 0 2.046001 -0.782949 2.220613 6 1 0 2.403057 -1.395771 1.384788 7 1 0 2.810690 -0.818470 3.004435 8 1 0 1.144394 -1.257725 2.623035 9 14 0 1.302060 1.765328 3.300270 10 6 0 -0.324960 1.139280 4.035405 11 1 0 -0.669670 1.779617 4.855820 12 1 0 -1.103818 1.137695 3.263850 13 1 0 -0.244196 0.116659 4.421245 14 6 0 1.096580 3.572655 2.764768 15 1 0 0.885925 4.205505 3.635024 16 1 0 2.003036 3.964154 2.287489 17 1 0 0.268613 3.694696 2.057156 18 6 0 2.690075 1.673566 4.588141 19 6 0 3.974414 2.168309 4.287864 20 6 0 5.014467 2.113226 5.216008 21 6 0 4.793809 1.558401 6.478550 22 6 0 3.530950 1.061811 6.802406 23 6 0 2.495722 1.119666 5.866301 24 1 0 1.519785 0.726895 6.142134 25 1 0 3.350788 0.629298 7.783589 26 1 0 5.601551 1.514560 7.204743 27 1 0 5.995601 2.503298 4.956351 28 1 0 4.171130 2.608323 3.311291 29 6 0 -0.161671 -1.356953 -0.114460 30 1 0 -1.238163 -1.558174 -0.023426 31 1 0 0.155151 -1.810148 -1.064480 32 1 0 0.345047 -1.884094 0.692366 33 1 0 -0.465825 0.641223 -0.920900 34 1 0 0.818200 1.976581 0.357477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.629419 1.511653 0.000000 4 H 3.258600 2.099124 1.104248 0.000000 5 C 3.193680 2.616118 1.540486 2.128829 0.000000 6 H 3.158937 2.890183 2.195166 2.490289 1.096195 7 H 4.260019 3.532384 2.175759 2.438780 1.095623 8 H 3.260443 2.961363 2.203470 3.068563 1.095560 9 Si 3.993137 2.826555 1.927784 2.461175 2.865803 10 C 4.309975 3.596766 3.124384 4.032742 3.551041 11 H 5.310361 4.559874 4.087351 4.891604 4.570113 12 H 3.739873 3.274664 3.286598 4.279361 3.833873 13 H 4.567004 4.015521 3.376895 4.336251 3.301072 14 C 4.613602 3.405333 3.136684 3.288194 4.490968 15 H 5.609677 4.443318 4.086715 4.262834 5.313287 16 H 4.923954 3.647285 3.333173 3.112430 4.747769 17 H 4.190173 3.165919 3.395085 3.681305 4.820283 18 C 5.607994 4.420985 3.102843 3.191341 3.471957 19 C 6.229695 4.963982 3.635110 3.266987 4.086836 20 C 7.537866 6.303015 4.915581 4.500009 5.115859 21 C 8.240196 7.075930 5.634676 5.435345 5.582329 22 C 7.799113 6.722465 5.318458 5.399296 5.157620 23 C 6.540196 5.483029 4.160110 4.419054 4.136814 24 H 6.464536 5.545498 4.361742 4.862634 4.234957 25 H 8.577344 7.574686 6.192398 6.368377 5.885883 26 H 9.282271 8.127203 6.671257 6.421675 6.539269 27 H 8.150915 6.902499 5.567917 4.969175 5.820913 28 H 5.889320 4.586103 3.419268 2.787722 4.148069 29 C 1.505457 2.603949 3.404274 4.117899 3.264332 30 H 2.148267 3.306950 4.181431 5.017472 4.052458 31 H 2.150523 3.294339 4.124998 4.635236 3.927122 32 H 2.189379 2.851175 3.140002 3.896982 2.537972 33 H 1.091838 2.058778 3.530880 4.041135 4.266924 34 H 2.047496 1.092068 2.168634 2.421615 3.548771 6 7 8 9 10 6 H 0.000000 7 H 1.767116 0.000000 8 H 1.771030 1.764923 0.000000 9 Si 3.856658 3.006575 3.101991 0.000000 10 C 4.571032 3.837706 3.146334 1.891971 0.000000 11 H 5.618968 4.721291 4.183491 2.511505 1.096329 12 H 4.716726 4.383750 3.347109 2.486664 1.096321 13 H 4.302960 3.494874 2.655310 2.523014 1.095969 14 C 5.319444 4.719915 4.832695 1.896159 3.091377 15 H 6.224110 5.416890 5.562176 2.497938 3.320886 16 H 5.450108 4.903041 5.302629 2.520304 4.056438 17 H 5.560645 5.265754 5.060996 2.517103 3.285719 18 C 4.445748 2.955151 3.852692 1.895684 3.111497 19 C 4.857950 3.452867 4.745353 2.877362 4.428008 20 C 5.814703 4.282818 5.750155 4.192022 5.554446 21 C 6.355253 4.653144 6.009474 4.726160 5.687390 22 C 6.054952 4.298699 5.342569 4.210444 4.746613 23 C 5.140036 3.470713 4.242269 2.902795 3.362857 24 H 5.283770 3.728237 4.057547 3.033469 2.830450 25 H 6.778183 5.022753 5.921178 5.058458 5.274475 26 H 7.250674 5.556484 6.967342 5.813210 6.731201 27 H 6.392588 4.998777 6.566876 5.031554 6.531323 28 H 4.782287 3.699712 4.957938 2.990372 4.785107 29 C 2.971040 4.341935 3.034721 4.852992 4.845536 30 H 3.907418 5.109630 3.573598 5.342785 4.958257 31 H 3.350179 4.958970 3.857660 5.757645 5.910877 32 H 2.225603 3.544096 2.181462 4.586428 4.556930 33 H 4.206664 5.317379 4.331083 4.712463 4.983258 34 H 3.865216 4.334595 3.962308 2.989780 3.941452 11 12 13 14 15 11 H 0.000000 12 H 1.770570 0.000000 13 H 1.770681 1.766643 0.000000 14 C 3.272174 3.319618 4.060234 0.000000 15 H 3.129720 3.675364 4.314392 1.096458 0.000000 16 H 4.302544 4.312157 4.940261 1.096690 1.766930 17 H 3.518583 3.142918 4.319055 1.095965 1.769652 18 C 3.372060 4.053953 3.325922 3.077410 3.251785 19 C 4.694803 5.281971 4.692944 3.545975 3.757011 20 C 5.705299 6.495844 5.680797 4.846478 4.891012 21 C 5.703664 6.730029 5.629619 5.614169 5.510386 22 C 4.685045 5.831656 4.562342 5.341630 5.187608 23 C 3.387671 4.441820 3.255973 4.194551 4.134301 24 H 2.748916 3.916193 2.538794 4.436672 4.334525 25 H 5.104816 6.366319 4.948946 6.239661 6.006280 26 H 6.701933 7.786825 6.623801 6.651608 6.497785 27 H 6.705197 7.425038 6.702048 5.472382 5.545468 28 H 5.148365 5.476320 5.189941 3.268253 3.667201 29 C 5.899137 4.303939 4.769797 5.845869 6.789479 30 H 5.938946 4.253463 4.852642 6.288916 7.149546 31 H 6.972568 5.386022 5.827971 6.672631 7.668602 32 H 5.637977 4.224092 4.272559 5.885216 6.784910 33 H 5.891349 4.262118 5.372411 4.961709 5.940352 34 H 4.742114 3.583977 4.593713 2.901724 3.964216 16 17 18 19 20 16 H 0.000000 17 H 1.770278 0.000000 18 C 3.318405 4.044048 0.000000 19 C 3.333600 4.586815 1.408710 0.000000 20 C 4.590302 5.916293 2.447512 1.395061 0.000000 21 C 5.580417 6.677565 2.830654 2.417127 1.396615 22 C 5.580555 6.331850 2.446280 2.782790 2.413080 23 C 4.598016 5.108853 1.406511 2.403673 2.784622 24 H 5.056844 5.201953 2.163484 3.397234 3.872006 25 H 6.568471 7.189471 3.426066 3.870085 3.400345 26 H 6.567283 7.725987 3.917727 3.403402 2.158272 27 H 5.019712 6.528641 3.427906 2.155062 1.087291 28 H 2.754465 4.240601 2.167404 1.089039 2.141095 29 C 6.226516 5.515453 6.279407 6.993935 8.200514 30 H 6.807482 5.847379 6.865985 7.723008 8.945738 31 H 6.927694 6.329359 7.107336 7.685211 8.857220 32 H 6.284533 5.743813 5.773488 6.520880 7.631866 33 H 5.237452 4.328038 6.432338 7.012769 8.358351 34 H 3.013176 2.478482 4.636189 5.044442 6.421266 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418375 1.396903 0.000000 24 H 3.394674 2.143109 1.087569 0.000000 25 H 2.156077 1.087311 2.155827 2.460990 0.000000 26 H 1.087072 2.157370 3.404929 4.290731 2.486903 27 H 2.157365 3.400046 3.871899 4.959297 4.301184 28 H 3.394348 3.871617 3.398701 4.310810 4.958927 29 C 8.747791 8.205419 6.997491 6.805489 8.869145 30 H 9.400713 8.729304 7.470047 7.130354 9.316275 31 H 9.474258 9.029511 7.880216 7.761063 9.718607 32 H 8.069831 7.494059 6.357482 6.156074 8.101670 33 H 9.124517 8.706352 7.420631 7.337332 9.504462 34 H 7.310806 7.052158 5.821987 5.959547 7.960924 26 27 28 29 30 26 H 0.000000 27 H 2.487598 0.000000 28 H 4.289685 2.458852 0.000000 29 C 9.748387 8.861527 6.799437 0.000000 30 H 10.414884 9.675799 7.598716 1.098914 0.000000 31 H 10.444951 9.432236 7.402590 1.099227 1.757443 32 H 9.032870 8.328238 6.455965 1.088857 1.767805 33 H 10.178499 8.930814 6.578926 2.176135 2.497861 34 H 8.365343 6.944967 4.512899 3.506468 4.107092 31 32 33 34 31 H 0.000000 32 H 1.768626 0.000000 33 H 2.532873 3.104411 0.000000 34 H 4.098891 3.903951 2.250810 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1488705 0.3134566 0.3019568 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9725612542 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000151 0.000202 0.000022 Rot= 1.000000 0.000016 0.000026 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) = -796.934909038 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 -0.002379288 0.000283871 0.002028612 2 6 0.003697791 0.000032419 -0.003048365 3 6 -0.000685531 -0.002872024 -0.000043375 4 1 -0.000644711 0.002530430 0.001072213 5 6 0.000004682 0.000002634 0.000005339 6 1 0.000002740 0.000003703 0.000004995 7 1 0.000000233 0.000003909 0.000000810 8 1 0.000000165 0.000000843 -0.000003109 9 14 -0.000004626 0.000005095 -0.000001217 10 6 0.000003071 0.000003390 0.000004636 11 1 -0.000002501 -0.000003088 0.000000147 12 1 -0.000000567 -0.000001505 -0.000000794 13 1 0.000002085 -0.000001971 0.000000134 14 6 -0.000005621 0.000001670 0.000001977 15 1 0.000001063 -0.000002445 -0.000000069 16 1 -0.000001776 0.000001849 -0.000002886 17 1 -0.000000400 -0.000004103 0.000000366 18 6 0.000005297 0.000002427 -0.000006521 19 6 -0.000002492 0.000000092 -0.000000005 20 6 0.000000876 0.000002641 -0.000000109 21 6 0.000003388 0.000000376 -0.000003629 22 6 0.000000364 0.000003476 -0.000000967 23 6 0.000000509 -0.000000295 0.000002842 24 1 0.000001244 0.000002135 0.000000742 25 1 0.000003200 0.000001537 -0.000000730 26 1 0.000001494 0.000002504 -0.000001764 27 1 0.000000125 0.000002227 -0.000001606 28 1 -0.000001206 -0.000000470 0.000000493 29 6 0.000013378 0.000009087 -0.000001387 30 1 -0.000001596 -0.000004710 -0.000000806 31 1 -0.000003223 -0.000003634 -0.000001868 32 1 -0.000006000 0.000000748 -0.000002341 33 1 -0.000002451 -0.000003893 0.000000783 34 1 0.000000284 0.000001077 -0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697791 RMS 0.000696727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211150 RMS 0.000267344 Search for a local minimum. Step number 5 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 5 DE= -1.03D-07 DEPred=-7.85D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.14D-02 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00015 0.00109 0.00113 0.00130 0.00180 Eigenvalues --- 0.00490 0.01286 0.01344 0.01995 0.02059 Eigenvalues --- 0.02082 0.02136 0.02150 0.02230 0.02251 Eigenvalues --- 0.02304 0.02469 0.02545 0.02874 0.02995 Eigenvalues --- 0.03243 0.03501 0.04114 0.04693 0.05078 Eigenvalues --- 0.05190 0.05251 0.05483 0.05571 0.05638 Eigenvalues --- 0.06955 0.07013 0.08473 0.09614 0.11982 Eigenvalues --- 0.12408 0.13110 0.13588 0.13855 0.14633 Eigenvalues --- 0.14957 0.15548 0.15754 0.15954 0.15980 Eigenvalues --- 0.16006 0.16020 0.16038 0.16102 0.16141 Eigenvalues --- 0.16388 0.16456 0.16662 0.16858 0.17343 Eigenvalues --- 0.18460 0.18647 0.19609 0.19820 0.20080 Eigenvalues --- 0.20373 0.21983 0.22009 0.23332 0.28758 Eigenvalues --- 0.31686 0.33422 0.33773 0.33835 0.33900 Eigenvalues --- 0.34025 0.34071 0.34086 0.34109 0.34138 Eigenvalues --- 0.34266 0.34291 0.34519 0.34641 0.34735 Eigenvalues --- 0.34772 0.34970 0.35123 0.35127 0.35130 Eigenvalues --- 0.35153 0.35206 0.41326 0.41398 0.43937 Eigenvalues --- 0.45586 0.46018 0.46425 0.49819 0.64913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.04998630D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07767 -1.42983 0.27496 0.07720 Iteration 1 RMS(Cart)= 0.00526737 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 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 2.53825 0.00000 0.00000 -0.00001 -0.00001 2.53824 R2 2.84490 -0.00001 0.00001 -0.00003 -0.00001 2.84489 R3 2.06327 0.00000 -0.00001 0.00000 -0.00001 2.06327 R4 2.85661 0.00001 0.00001 0.00003 0.00003 2.85664 R5 2.06371 0.00000 0.00002 -0.00001 0.00001 2.06372 R6 2.08673 0.00000 -0.00001 0.00001 -0.00001 2.08672 R7 2.91110 -0.00001 -0.00004 0.00002 -0.00002 2.91108 R8 3.64298 0.00000 0.00002 -0.00001 0.00001 3.64299 R9 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R10 2.07043 0.00000 0.00000 -0.00001 -0.00001 2.07042 R11 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R12 3.57531 0.00000 -0.00002 0.00000 -0.00002 3.57529 R13 3.58322 0.00000 0.00002 0.00000 0.00002 3.58324 R14 3.58232 0.00000 0.00000 0.00001 0.00001 3.58234 R15 2.07176 0.00000 0.00001 0.00000 0.00000 2.07176 R16 2.07175 0.00000 -0.00001 0.00001 0.00000 2.07175 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07201 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07244 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07107 0.00000 0.00001 0.00000 0.00000 2.07108 R21 2.66208 0.00000 0.00000 -0.00001 -0.00001 2.66207 R22 2.65792 0.00000 -0.00001 0.00001 0.00000 2.65792 R23 2.63628 0.00000 0.00001 0.00000 0.00001 2.63629 R24 2.05798 0.00000 0.00002 -0.00001 0.00000 2.05799 R25 2.63922 0.00000 0.00000 0.00000 -0.00001 2.63921 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 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 2.63976 0.00000 0.00000 0.00000 0.00001 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R32 2.07665 0.00000 0.00001 0.00000 0.00000 2.07665 R33 2.07724 0.00000 0.00001 0.00000 0.00001 2.07725 R34 2.05764 -0.00001 -0.00001 0.00000 -0.00001 2.05763 A1 2.30514 0.00002 -0.00002 0.00000 -0.00003 2.30511 A2 2.00816 -0.00001 0.00002 0.00000 0.00003 2.00819 A3 1.96976 -0.00001 0.00000 0.00000 0.00000 1.96977 A4 2.34001 0.00006 0.00005 0.00003 0.00008 2.34009 A5 1.99051 0.00003 0.00004 -0.00006 -0.00003 1.99049 A6 1.95100 -0.00003 -0.00009 0.00004 -0.00005 1.95095 A7 1.84434 -0.00002 -0.00008 -0.00002 -0.00011 1.84423 A8 2.05934 0.00024 0.00000 0.00005 0.00004 2.05938 A9 1.91887 -0.00027 -0.00011 -0.00012 -0.00023 1.91864 A10 1.85057 0.00072 0.00011 -0.00004 0.00007 1.85064 A11 1.83740 -0.00079 0.00011 0.00017 0.00028 1.83768 A12 1.93639 0.00002 0.00000 -0.00001 -0.00001 1.93638 A13 1.94802 0.00000 0.00005 -0.00003 0.00003 1.94805 A14 1.92173 0.00000 0.00003 -0.00004 -0.00001 1.92172 A15 1.96036 0.00000 -0.00006 0.00003 -0.00002 1.96034 A16 1.87551 0.00000 -0.00003 0.00002 -0.00001 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0.00002 0.00003 1.87871 A36 1.87935 0.00000 0.00009 -0.00001 0.00008 1.87944 A37 2.10104 0.00000 0.00002 0.00006 0.00008 2.10112 A38 2.13561 0.00000 -0.00004 -0.00005 -0.00009 2.13553 A39 2.04653 0.00000 0.00001 -0.00001 0.00000 2.04654 A40 2.12236 0.00000 0.00000 0.00001 0.00001 2.12237 A41 2.09178 0.00000 0.00000 0.00000 -0.00001 2.09177 A42 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A43 2.09363 0.00000 -0.00001 0.00000 -0.00001 2.09362 A44 2.09404 0.00000 0.00000 0.00001 0.00000 2.09404 A45 2.09552 0.00000 0.00001 -0.00001 0.00001 2.09553 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09731 0.00000 0.00001 0.00000 0.00000 2.09731 A48 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09807 A49 2.09501 0.00000 0.00001 0.00000 0.00001 2.09502 A50 2.09562 0.00000 -0.00001 0.00000 -0.00001 2.09561 A51 2.09255 0.00000 0.00000 0.00000 0.00001 2.09255 A52 2.12103 0.00000 -0.00001 0.00000 -0.00001 2.12101 A53 2.09059 0.00000 0.00002 0.00000 0.00002 2.09061 A54 2.07157 0.00000 -0.00001 0.00000 -0.00001 2.07156 A55 1.92288 0.00000 0.00000 0.00002 0.00002 1.92290 A56 1.92568 0.00000 -0.00003 0.00002 0.00000 1.92568 A57 1.99232 0.00000 0.00001 -0.00002 -0.00001 1.99231 A58 1.85297 0.00000 -0.00003 0.00000 -0.00004 1.85293 A59 1.88162 0.00000 0.00005 -0.00003 0.00002 1.88164 A60 1.88250 0.00000 0.00000 0.00002 0.00001 1.88251 D1 0.06196 -0.00058 0.00004 -0.00031 -0.00026 0.06170 D2 3.13486 0.00056 0.00005 -0.00022 -0.00017 3.13469 D3 -3.09824 -0.00057 0.00004 -0.00012 -0.00007 -3.09832 D4 -0.02535 0.00057 0.00005 -0.00003 0.00002 -0.02532 D5 2.14925 0.00000 0.00045 0.00022 0.00067 2.14992 D6 -2.09358 0.00000 0.00039 0.00024 0.00063 -2.09294 D7 0.02946 0.00000 0.00038 0.00026 0.00064 0.03010 D8 -0.97405 0.00000 0.00045 0.00003 0.00048 -0.97357 D9 1.06632 0.00000 0.00039 0.00005 0.00045 1.06676 D10 -3.09383 0.00000 0.00038 0.00007 0.00045 -3.09338 D11 2.09440 0.00221 0.00000 0.00000 0.00000 2.09440 D12 0.02986 0.00115 -0.00008 0.00005 -0.00003 0.02983 D13 -2.21422 0.00116 0.00003 0.00013 0.00017 -2.21405 D14 -0.97964 0.00109 -0.00001 -0.00008 -0.00009 -0.97973 D15 -3.04418 0.00003 -0.00009 -0.00003 -0.00013 -3.04431 D16 0.99493 0.00004 0.00002 0.00005 0.00007 0.99500 D17 0.98264 0.00028 0.00009 -0.00003 0.00006 0.98270 D18 3.06404 0.00028 0.00010 -0.00005 0.00005 3.06409 D19 -1.13302 0.00028 0.00009 -0.00004 0.00005 -1.13297 D20 -1.07859 -0.00039 0.00011 0.00001 0.00011 -1.07848 D21 1.00280 -0.00039 0.00012 -0.00001 0.00011 1.00291 D22 3.08893 -0.00039 0.00011 -0.00001 0.00011 3.08904 D23 -3.06472 0.00012 -0.00008 -0.00017 -0.00025 -3.06497 D24 -0.98333 0.00012 -0.00007 -0.00019 -0.00026 -0.98358 D25 1.10280 0.00012 -0.00008 -0.00018 -0.00026 1.10255 D26 1.21608 0.00022 -0.00015 -0.00022 -0.00037 1.21571 D27 -0.88779 0.00023 -0.00018 -0.00017 -0.00035 -0.88814 D28 -2.95897 0.00022 -0.00019 -0.00026 -0.00045 -2.95941 D29 -3.08807 -0.00033 -0.00024 -0.00021 -0.00045 -3.08852 D30 1.09125 -0.00033 -0.00027 -0.00016 -0.00044 1.09081 D31 -0.97993 -0.00033 -0.00028 -0.00025 -0.00053 -0.98046 D32 -1.09367 0.00010 -0.00005 -0.00017 -0.00022 -1.09389 D33 3.08565 0.00010 -0.00008 -0.00012 -0.00021 3.08544 D34 1.01447 0.00010 -0.00008 -0.00021 -0.00030 1.01417 D35 -3.07476 0.00000 0.00087 0.00038 0.00125 -3.07351 D36 -0.99236 0.00000 0.00083 0.00040 0.00123 -0.99113 D37 1.09286 0.00000 0.00087 0.00034 0.00121 1.09407 D38 -0.96209 0.00000 0.00084 0.00033 0.00117 -0.96091 D39 1.12031 0.00000 0.00081 0.00035 0.00116 1.12147 D40 -3.07765 0.00000 0.00084 0.00029 0.00113 -3.07652 D41 1.12129 0.00000 0.00090 0.00034 0.00124 1.12253 D42 -3.07950 0.00000 0.00086 0.00036 0.00122 -3.07827 D43 -0.99428 0.00000 0.00090 0.00030 0.00120 -0.99308 D44 -3.07090 0.00000 -0.00003 0.00020 0.00017 -3.07074 D45 -0.98614 0.00000 -0.00017 0.00018 0.00001 -0.98612 D46 1.12337 0.00000 -0.00009 0.00016 0.00007 1.12344 D47 1.10453 0.00000 -0.00004 0.00034 0.00031 1.10484 D48 -3.09389 0.00000 -0.00017 0.00032 0.00015 -3.09374 D49 -0.98438 0.00000 -0.00009 0.00030 0.00021 -0.98417 D50 -0.99988 0.00000 -0.00005 0.00035 0.00030 -0.99959 D51 1.08488 0.00000 -0.00019 0.00033 0.00014 1.08502 D52 -3.08879 0.00000 -0.00011 0.00031 0.00020 -3.08859 D53 1.11144 0.00000 -0.00660 -0.00121 -0.00782 1.10362 D54 -2.03008 0.00000 -0.00711 -0.00138 -0.00849 -2.03857 D55 -3.07129 0.00000 -0.00663 -0.00132 -0.00795 -3.07923 D56 0.07038 0.00000 -0.00713 -0.00149 -0.00862 0.06176 D57 -0.97860 0.00000 -0.00656 -0.00130 -0.00786 -0.98646 D58 2.16306 0.00000 -0.00706 -0.00147 -0.00853 2.15453 D59 -3.14110 0.00000 -0.00041 -0.00016 -0.00057 3.14151 D60 0.00256 0.00000 -0.00052 -0.00015 -0.00067 0.00189 D61 0.00042 0.00000 0.00007 -0.00001 0.00007 0.00049 D62 -3.13910 0.00000 -0.00004 0.00001 -0.00003 -3.13914 D63 -3.14077 0.00000 0.00047 0.00016 0.00062 -3.14015 D64 -0.00168 0.00000 0.00052 0.00013 0.00064 -0.00104 D65 0.00090 0.00000 -0.00002 0.00000 -0.00003 0.00087 D66 3.13998 0.00000 0.00003 -0.00003 0.00000 3.13998 D67 -0.00098 0.00000 -0.00002 -0.00001 -0.00003 -0.00102 D68 -3.14126 0.00000 -0.00009 0.00001 -0.00008 -3.14134 D69 3.13857 0.00000 0.00009 -0.00003 0.00006 3.13863 D70 -0.00171 0.00000 0.00002 0.00000 0.00002 -0.00169 D71 0.00023 0.00000 -0.00008 0.00004 -0.00004 0.00019 D72 -3.14062 0.00000 -0.00006 0.00001 -0.00005 -3.14067 D73 3.14050 0.00000 -0.00001 0.00001 0.00000 3.14051 D74 -0.00034 0.00000 0.00001 -0.00001 -0.00001 -0.00035 D75 0.00106 0.00000 0.00013 -0.00005 0.00008 0.00114 D76 -3.14043 0.00000 -0.00001 0.00000 -0.00002 -3.14045 D77 -3.14128 0.00000 0.00011 -0.00002 0.00009 -3.14119 D78 0.00042 0.00000 -0.00003 0.00002 -0.00001 0.00041 D79 -0.00165 0.00000 -0.00008 0.00003 -0.00005 -0.00170 D80 -3.14076 0.00000 -0.00013 0.00006 -0.00007 -3.14083 D81 3.13984 0.00000 0.00006 -0.00001 0.00005 3.13989 D82 0.00073 0.00000 0.00001 0.00002 0.00003 0.00076 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.025951 0.001800 NO RMS Displacement 0.005267 0.001200 NO Predicted change in Energy=-4.186646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088678 0.128560 -0.133566 2 6 0 0.844464 0.923634 0.641529 3 6 0 1.797052 0.676068 1.788889 4 1 0 2.773931 1.068251 1.455337 5 6 0 2.048093 -0.781821 2.218546 6 1 0 2.405283 -1.393538 1.381969 7 1 0 2.813330 -0.817180 3.001837 8 1 0 1.147258 -1.257918 2.621135 9 14 0 1.301614 1.764573 3.300864 10 6 0 -0.324568 1.136000 4.035670 11 1 0 -0.670606 1.775705 4.856022 12 1 0 -1.103223 1.133215 3.263913 13 1 0 -0.242130 0.113497 4.421470 14 6 0 1.094165 3.572209 2.767130 15 1 0 0.883296 4.204022 3.638086 16 1 0 2.000173 3.964898 2.289974 17 1 0 0.265846 3.694217 2.059921 18 6 0 2.689932 1.672940 4.588428 19 6 0 3.976267 2.160646 4.285222 20 6 0 5.016343 2.106049 5.213373 21 6 0 4.793676 1.558857 6.478887 22 6 0 3.528794 1.069418 6.805708 23 6 0 2.493564 1.126680 5.869565 24 1 0 1.516051 0.739508 6.147732 25 1 0 3.347085 0.642860 7.789209 26 1 0 5.601437 1.515372 7.205081 27 1 0 5.999066 2.490521 4.951384 28 1 0 4.174592 2.594590 3.306259 29 6 0 -0.160442 -1.356029 -0.115905 30 1 0 -1.236672 -1.558660 -0.024873 31 1 0 0.156719 -1.807884 -1.066456 32 1 0 0.347088 -1.883356 0.690280 33 1 0 -0.467532 0.642643 -0.919982 34 1 0 0.815963 1.978096 0.358821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343178 0.000000 3 C 2.629475 1.511671 0.000000 4 H 3.258560 2.099057 1.104245 0.000000 5 C 3.193827 2.616158 1.540476 2.128871 0.000000 6 H 3.159159 2.890275 2.195176 2.490318 1.096195 7 H 4.260153 3.532410 2.175742 2.438865 1.095620 8 H 3.260566 2.961367 2.203445 3.068585 1.095559 9 Si 3.992877 2.826346 1.927789 2.461413 2.865793 10 C 4.309088 3.596100 3.124234 4.032791 3.550986 11 H 5.309010 4.558883 4.087277 4.891828 4.570398 12 H 3.738024 3.273272 3.285768 4.278725 3.832878 13 H 4.567057 4.015590 3.377163 4.336602 3.301453 14 C 4.613432 3.405214 3.136660 3.288194 4.490935 15 H 5.609472 4.443176 4.086678 4.262858 5.313236 16 H 4.923906 3.647235 3.332978 3.112215 4.747498 17 H 4.190070 3.165875 3.395184 3.681265 4.820424 18 C 5.607928 4.420998 3.102967 3.192016 3.471909 19 C 6.226428 4.961339 3.631064 3.263003 4.080088 20 C 7.535390 6.301146 4.912817 4.497586 5.110704 21 C 8.240588 7.076336 5.635171 5.436554 5.582786 22 C 7.802124 6.724878 5.321854 5.403359 5.163489 23 C 6.543493 5.485720 4.164144 4.423509 4.143761 24 H 6.470344 5.550064 4.368351 4.869179 4.246882 25 H 8.582080 7.578343 6.197382 6.373963 5.894861 26 H 9.282753 8.127679 6.671800 6.422948 6.539792 27 H 8.146671 6.899268 5.563320 4.964544 5.812642 28 H 5.882890 4.580681 3.411134 2.778035 4.135852 29 C 1.505449 2.603921 3.404327 4.117824 3.264507 30 H 2.148274 3.307114 4.181773 5.017631 4.052911 31 H 2.150518 3.294145 4.124767 4.634801 3.927001 32 H 2.189361 2.851131 3.140061 3.897032 2.538187 33 H 1.091834 2.058787 3.530926 4.041084 4.267063 34 H 2.047479 1.092074 2.168619 2.421529 3.548784 6 7 8 9 10 6 H 0.000000 7 H 1.767106 0.000000 8 H 1.771031 1.764930 0.000000 9 Si 3.856671 3.006685 3.101824 0.000000 10 C 4.570862 3.837985 3.146113 1.891960 0.000000 11 H 5.619095 4.722167 4.183565 2.511631 1.096330 12 H 4.715486 4.383163 3.345945 2.486608 1.096321 13 H 4.303314 3.495333 2.655633 2.522886 1.095970 14 C 5.319430 4.719889 4.832624 1.896168 3.091457 15 H 6.224081 5.416855 5.562073 2.497923 3.321110 16 H 5.449900 4.902677 5.302352 2.520181 4.056419 17 H 5.560760 5.265889 5.061175 2.517197 3.285825 18 C 4.445862 2.955198 3.852274 1.895691 3.111440 19 C 4.850679 3.444844 4.739099 2.877430 4.428246 20 C 5.808993 4.276614 5.745067 4.192077 5.554576 21 C 6.356070 4.653730 6.009396 4.726166 5.687226 22 C 6.061796 4.305877 5.347790 4.210404 4.746151 23 C 5.147602 3.479182 4.248664 2.902736 3.362310 24 H 5.296519 3.742040 4.069718 3.033380 2.829468 25 H 6.788714 5.033443 5.929687 5.058402 5.273830 26 H 7.251606 5.557122 6.967310 5.813217 6.731020 27 H 6.382939 4.989041 6.559031 5.031627 6.531585 28 H 4.768491 3.685904 4.947319 2.990479 4.785601 29 C 2.971192 4.342119 3.034979 4.852842 4.844866 30 H 3.907724 5.110116 3.574204 5.342968 4.957937 31 H 3.350001 4.958839 3.857715 5.757319 5.910143 32 H 2.225875 3.544344 2.181661 4.586246 4.556234 33 H 4.206908 5.317500 4.331189 4.712128 4.982202 34 H 3.865318 4.334579 3.962274 2.989493 3.940706 11 12 13 14 15 11 H 0.000000 12 H 1.770525 0.000000 13 H 1.770695 1.766704 0.000000 14 C 3.271897 3.320240 4.060198 0.000000 15 H 3.129649 3.676428 4.314240 1.096457 0.000000 16 H 4.302351 4.312546 4.940089 1.096692 1.766918 17 H 3.517927 3.143672 4.319317 1.095967 1.769676 18 C 3.372741 4.053846 3.325165 3.077470 3.251686 19 C 4.697597 5.282036 4.690869 3.550158 3.763062 20 C 5.707733 6.495836 5.678812 4.849454 4.895416 21 C 5.704305 6.729833 5.628621 5.614010 5.509820 22 C 4.683490 5.831292 4.562701 5.338679 5.182493 23 C 3.385332 4.441434 3.256921 4.190946 4.128256 24 H 2.742934 3.915612 2.542257 4.430649 4.324530 25 H 5.101840 6.365846 4.950188 6.235223 5.998662 26 H 6.702565 7.786611 6.622765 6.651427 6.497164 27 H 6.708545 7.425116 6.699520 5.477140 5.552651 28 H 5.152503 5.476563 5.187191 3.276497 3.678724 29 C 5.898142 4.302132 4.770110 5.845806 6.789404 30 H 5.938144 4.252072 4.853369 6.289189 7.149829 31 H 6.971536 5.384201 5.828217 6.672375 7.668354 32 H 5.637182 4.222166 4.272748 5.885118 6.784781 33 H 5.889592 4.260252 5.372329 4.961456 5.940046 34 H 4.740851 3.582829 4.593627 2.901473 3.963946 16 17 18 19 20 16 H 0.000000 17 H 1.770335 0.000000 18 C 3.318392 4.044144 0.000000 19 C 3.337856 4.590319 1.408705 0.000000 20 C 4.593349 5.918932 2.447515 1.395064 0.000000 21 C 5.580294 6.677445 2.830652 2.417121 1.396612 22 C 5.577843 6.329210 2.446274 2.782779 2.413076 23 C 4.594821 5.105718 1.406511 2.403672 2.784631 24 H 5.051713 5.196491 2.163497 3.397240 3.872016 25 H 6.564426 7.185371 3.426064 3.870074 3.400335 26 H 6.567157 7.725838 3.917724 3.403400 2.158271 27 H 5.024741 6.532936 3.427906 2.155065 1.087290 28 H 2.763815 4.247450 2.167398 1.089041 2.141098 29 C 6.226457 5.515516 6.279334 6.989226 8.196725 30 H 6.807744 5.847790 6.866149 7.719125 8.942568 31 H 6.927406 6.329238 7.107110 7.679755 8.852744 32 H 6.284408 5.743852 5.773362 6.515251 7.627297 33 H 5.237439 4.327790 6.432237 7.010409 8.356583 34 H 3.013153 2.478194 4.636212 5.043558 6.420767 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418381 1.396905 0.000000 24 H 3.394676 2.143107 1.087571 0.000000 25 H 2.156066 1.087311 2.155833 2.460991 0.000000 26 H 1.087072 2.157364 3.404932 4.290726 2.486882 27 H 2.157365 3.400043 3.871907 4.959306 4.301175 28 H 3.394345 3.871608 3.398699 4.310817 4.958918 29 C 8.748207 8.209871 7.002388 6.814327 8.876325 30 H 9.401219 8.733459 7.474631 7.138635 9.322951 31 H 9.474625 9.034419 7.885486 7.770553 9.726633 32 H 8.070250 7.499372 6.363384 6.166820 8.110274 33 H 9.124857 8.708562 7.422960 7.341428 9.507961 34 H 7.311168 7.053191 5.823020 5.961184 7.962419 26 27 28 29 30 26 H 0.000000 27 H 2.487604 0.000000 28 H 4.289687 2.458856 0.000000 29 C 9.748899 8.855106 6.790517 0.000000 30 H 10.415452 9.670310 7.591292 1.098916 0.000000 31 H 10.445444 9.424632 7.392274 1.099232 1.757426 32 H 9.033391 8.320616 6.445551 1.088851 1.767815 33 H 10.178934 8.927736 6.574232 2.176128 2.497706 34 H 8.365773 6.943974 4.510859 3.506439 4.107210 31 32 33 34 31 H 0.000000 32 H 1.768632 0.000000 33 H 2.533027 3.104388 0.000000 34 H 4.098738 3.903910 2.250806 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1491972 0.3134239 0.3019502 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9760354985 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000155 0.000125 0.000128 Rot= 1.000000 0.000020 0.000020 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) = -796.934909100 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 -0.002370741 0.000270349 0.002028870 2 6 0.003695524 0.000053141 -0.003048186 3 6 -0.000693300 -0.002862171 -0.000046961 4 1 -0.000643032 0.002526709 0.001078624 5 6 0.000005047 -0.000004748 0.000001486 6 1 0.000000938 0.000003072 0.000001994 7 1 -0.000000518 0.000003497 0.000000653 8 1 0.000001065 0.000000997 -0.000001161 9 14 -0.000002287 0.000003097 -0.000004467 10 6 0.000002364 0.000004113 0.000004059 11 1 -0.000002144 -0.000003078 0.000000842 12 1 -0.000000431 -0.000001947 0.000000213 13 1 0.000002458 -0.000001752 -0.000000061 14 6 -0.000004029 0.000000156 -0.000000115 15 1 -0.000000201 -0.000001285 -0.000000181 16 1 -0.000001150 0.000001018 -0.000001824 17 1 -0.000000934 -0.000002356 0.000001073 18 6 0.000001910 -0.000000634 -0.000002847 19 6 0.000000771 0.000001563 0.000000249 20 6 -0.000000575 0.000003453 -0.000003312 21 6 0.000001477 0.000000065 -0.000001238 22 6 0.000001347 0.000002593 -0.000000090 23 6 0.000000704 0.000001907 0.000000064 24 1 0.000001279 0.000000718 0.000000147 25 1 0.000002317 0.000001512 -0.000000940 26 1 0.000001907 0.000002965 -0.000001977 27 1 0.000000482 0.000002255 -0.000001453 28 1 -0.000000658 0.000000302 0.000000632 29 6 0.000005106 0.000007743 -0.000006434 30 1 0.000001037 -0.000004055 0.000002171 31 1 -0.000001628 -0.000003452 0.000000335 32 1 -0.000001947 -0.000002353 0.000002365 33 1 -0.000001508 -0.000001060 0.000000175 34 1 -0.000000651 -0.000002334 -0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695524 RMS 0.000695909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208532 RMS 0.000266991 Search for a local minimum. Step number 6 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 5 6 DE= -6.22D-08 DEPred=-4.19D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.06D-02 DXMaxT set to 7.43D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00016 0.00108 0.00113 0.00129 0.00179 Eigenvalues --- 0.00432 0.01279 0.01349 0.01996 0.02066 Eigenvalues --- 0.02079 0.02135 0.02148 0.02231 0.02247 Eigenvalues --- 0.02303 0.02464 0.02532 0.02874 0.03018 Eigenvalues --- 0.03229 0.03586 0.04114 0.04703 0.05000 Eigenvalues --- 0.05194 0.05254 0.05517 0.05595 0.05613 Eigenvalues --- 0.06968 0.07016 0.08497 0.09571 0.11943 Eigenvalues --- 0.12351 0.13103 0.13535 0.13848 0.14642 Eigenvalues --- 0.14948 0.15533 0.15839 0.15951 0.15979 Eigenvalues --- 0.16006 0.16022 0.16031 0.16094 0.16150 Eigenvalues --- 0.16388 0.16552 0.16660 0.16853 0.17313 Eigenvalues --- 0.18384 0.18636 0.19679 0.19821 0.20088 Eigenvalues --- 0.20366 0.21983 0.22012 0.23334 0.28674 Eigenvalues --- 0.30956 0.33348 0.33809 0.33842 0.33881 Eigenvalues --- 0.34022 0.34052 0.34085 0.34109 0.34139 Eigenvalues --- 0.34273 0.34294 0.34510 0.34651 0.34735 Eigenvalues --- 0.34778 0.34957 0.35107 0.35127 0.35129 Eigenvalues --- 0.35153 0.35177 0.41328 0.41395 0.43917 Eigenvalues --- 0.45566 0.45959 0.46346 0.46656 0.63644 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.98222364D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54548 -1.10490 0.52251 0.06973 -0.03281 Iteration 1 RMS(Cart)= 0.00026461 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 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 2.53824 0.00000 0.00000 0.00001 0.00000 2.53824 R2 2.84489 -0.00001 -0.00003 0.00001 -0.00002 2.84486 R3 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R4 2.85664 0.00000 -0.00001 -0.00001 -0.00002 2.85663 R5 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R6 2.08672 0.00000 0.00001 0.00000 0.00001 2.08673 R7 2.91108 0.00000 -0.00001 0.00001 0.00000 2.91108 R8 3.64299 0.00000 0.00000 0.00001 0.00001 3.64300 R9 2.07151 0.00000 0.00000 0.00000 -0.00001 2.07150 R10 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R11 2.07031 0.00000 0.00000 0.00000 -0.00001 2.07030 R12 3.57529 0.00000 0.00000 0.00000 0.00000 3.57529 R13 3.58324 0.00000 0.00000 0.00000 0.00000 3.58323 R14 3.58234 0.00000 0.00001 0.00000 0.00001 3.58234 R15 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R16 2.07175 0.00000 0.00001 0.00000 0.00000 2.07175 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07109 R18 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07107 R21 2.66207 0.00000 0.00000 0.00000 0.00000 2.66206 R22 2.65792 0.00000 0.00001 0.00000 0.00001 2.65793 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05798 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63921 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 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 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R32 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R33 2.07725 0.00000 0.00001 0.00000 0.00000 2.07725 R34 2.05763 0.00000 0.00000 0.00000 0.00001 2.05764 A1 2.30511 0.00001 0.00003 -0.00002 0.00001 2.30512 A2 2.00819 0.00000 -0.00001 0.00000 -0.00001 2.00818 A3 1.96977 0.00000 -0.00001 0.00002 0.00000 1.96977 A4 2.34009 0.00003 0.00003 0.00000 0.00004 2.34013 A5 1.99049 0.00004 -0.00004 0.00001 -0.00003 1.99046 A6 1.95095 -0.00002 0.00002 -0.00002 0.00000 1.95094 A7 1.84423 -0.00002 0.00000 0.00002 0.00002 1.84425 A8 2.05938 0.00023 0.00003 0.00001 0.00004 2.05942 A9 1.91864 -0.00026 -0.00004 -0.00003 -0.00007 1.91857 A10 1.85064 0.00072 0.00001 -0.00002 -0.00002 1.85062 A11 1.83768 -0.00079 0.00002 0.00003 0.00005 1.83773 A12 1.93638 0.00003 -0.00002 0.00000 -0.00002 1.93636 A13 1.94805 0.00000 -0.00001 0.00001 0.00000 1.94805 A14 1.92172 0.00000 -0.00001 0.00000 -0.00001 1.92171 A15 1.96034 0.00000 -0.00001 -0.00001 -0.00002 1.96032 A16 1.87550 0.00000 0.00001 0.00000 0.00001 1.87551 A17 1.88165 0.00000 0.00000 0.00000 0.00001 1.88165 A18 1.87294 0.00000 0.00002 -0.00001 0.00002 1.87295 A19 1.91550 0.00000 -0.00005 -0.00002 -0.00007 1.91542 A20 1.92370 0.00000 0.00003 0.00002 0.00004 1.92375 A21 1.89357 0.00000 0.00003 0.00000 0.00003 1.89360 A22 1.90923 0.00000 0.00000 0.00000 0.00000 1.90923 A23 1.92797 0.00000 0.00000 -0.00002 -0.00003 1.92794 A24 1.89377 0.00000 0.00000 0.00003 0.00003 1.89380 A25 1.94771 0.00001 0.00005 0.00002 0.00008 1.94779 A26 1.91549 0.00000 -0.00002 0.00000 -0.00002 1.91547 A27 1.96279 0.00000 -0.00002 -0.00002 -0.00004 1.96274 A28 1.87974 0.00000 0.00000 0.00001 0.00000 1.87974 A29 1.88044 0.00000 0.00000 0.00000 0.00000 1.88044 A30 1.87429 0.00000 -0.00002 0.00000 -0.00002 1.87427 A31 1.92493 0.00000 -0.00001 -0.00001 -0.00001 1.92492 A32 1.95351 0.00000 0.00001 0.00003 0.00004 1.95354 A33 1.95029 0.00000 -0.00001 -0.00002 -0.00003 1.95025 A34 1.87356 0.00000 0.00001 0.00000 0.00001 1.87356 A35 1.87871 0.00000 0.00002 0.00000 0.00001 1.87872 A36 1.87944 0.00000 -0.00002 0.00001 -0.00001 1.87943 A37 2.10112 0.00001 0.00003 0.00002 0.00005 2.10117 A38 2.13553 0.00000 -0.00002 -0.00002 -0.00004 2.13549 A39 2.04654 0.00000 -0.00001 0.00000 -0.00001 2.04653 A40 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A41 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A42 2.06904 0.00000 0.00000 0.00000 -0.00001 2.06904 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09553 0.00000 -0.00001 0.00000 0.00000 2.09552 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A48 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12101 0.00000 0.00000 0.00000 0.00000 2.12102 A53 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A54 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A55 1.92290 0.00000 0.00003 0.00001 0.00004 1.92294 A56 1.92568 0.00000 -0.00001 0.00000 -0.00001 1.92567 A57 1.99231 0.00000 0.00001 0.00000 0.00000 1.99231 A58 1.85293 0.00000 -0.00002 0.00000 -0.00002 1.85292 A59 1.88164 0.00000 -0.00002 -0.00001 -0.00002 1.88162 A60 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 D1 0.06170 -0.00057 -0.00042 0.00001 -0.00041 0.06128 D2 3.13469 0.00057 -0.00028 0.00001 -0.00027 3.13442 D3 -3.09832 -0.00057 -0.00015 0.00001 -0.00014 -3.09846 D4 -0.02532 0.00057 -0.00001 0.00002 0.00001 -0.02532 D5 2.14992 0.00000 0.00020 -0.00001 0.00019 2.15011 D6 -2.09294 0.00000 0.00019 0.00000 0.00019 -2.09275 D7 0.03010 0.00000 0.00019 -0.00001 0.00018 0.03028 D8 -0.97357 0.00000 -0.00006 -0.00002 -0.00008 -0.97364 D9 1.06676 0.00000 -0.00007 -0.00001 -0.00008 1.06668 D10 -3.09338 0.00000 -0.00007 -0.00001 -0.00009 -3.09347 D11 2.09440 0.00221 0.00000 0.00000 0.00000 2.09440 D12 0.02983 0.00115 -0.00003 0.00001 -0.00002 0.02980 D13 -2.21405 0.00116 0.00001 0.00003 0.00004 -2.21401 D14 -0.97973 0.00109 -0.00013 -0.00001 -0.00014 -0.97988 D15 -3.04431 0.00003 -0.00017 0.00000 -0.00016 -3.04447 D16 0.99500 0.00004 -0.00012 0.00002 -0.00010 0.99490 D17 0.98270 0.00027 0.00034 0.00003 0.00037 0.98307 D18 3.06409 0.00027 0.00034 0.00003 0.00038 3.06447 D19 -1.13297 0.00027 0.00036 0.00002 0.00037 -1.13259 D20 -1.07848 -0.00039 0.00031 0.00001 0.00033 -1.07815 D21 1.00291 -0.00039 0.00031 0.00002 0.00033 1.00325 D22 3.08904 -0.00039 0.00033 0.00001 0.00033 3.08937 D23 -3.06497 0.00013 0.00029 0.00000 0.00029 -3.06469 D24 -0.98358 0.00012 0.00029 0.00000 0.00029 -0.98329 D25 1.10255 0.00012 0.00030 -0.00001 0.00029 1.10284 D26 1.21571 0.00022 0.00011 -0.00002 0.00009 1.21580 D27 -0.88814 0.00022 0.00012 -0.00002 0.00010 -0.88804 D28 -2.95941 0.00022 0.00009 -0.00006 0.00003 -2.95939 D29 -3.08852 -0.00032 0.00011 0.00000 0.00011 -3.08841 D30 1.09081 -0.00032 0.00012 0.00001 0.00013 1.09094 D31 -0.98046 -0.00033 0.00009 -0.00004 0.00005 -0.98041 D32 -1.09389 0.00011 0.00012 -0.00001 0.00011 -1.09378 D33 3.08544 0.00011 0.00013 -0.00001 0.00013 3.08557 D34 1.01417 0.00010 0.00010 -0.00005 0.00005 1.01422 D35 -3.07351 0.00000 0.00002 -0.00011 -0.00010 -3.07361 D36 -0.99113 0.00000 0.00004 -0.00009 -0.00006 -0.99119 D37 1.09407 0.00000 -0.00001 -0.00011 -0.00012 1.09394 D38 -0.96091 0.00000 0.00002 -0.00010 -0.00009 -0.96100 D39 1.12147 0.00000 0.00003 -0.00008 -0.00005 1.12142 D40 -3.07652 0.00000 -0.00001 -0.00010 -0.00011 -3.07663 D41 1.12253 0.00000 0.00001 -0.00008 -0.00007 1.12246 D42 -3.07827 0.00000 0.00003 -0.00006 -0.00003 -3.07830 D43 -0.99308 0.00000 -0.00002 -0.00008 -0.00010 -0.99317 D44 -3.07074 0.00000 0.00024 0.00004 0.00028 -3.07045 D45 -0.98612 0.00000 0.00025 0.00006 0.00031 -0.98582 D46 1.12344 0.00000 0.00023 0.00007 0.00030 1.12374 D47 1.10484 0.00000 0.00029 0.00006 0.00035 1.10518 D48 -3.09374 0.00000 0.00030 0.00007 0.00037 -3.09337 D49 -0.98417 0.00000 0.00028 0.00008 0.00036 -0.98381 D50 -0.99959 0.00000 0.00029 0.00007 0.00036 -0.99922 D51 1.08502 0.00000 0.00030 0.00008 0.00039 1.08541 D52 -3.08859 0.00000 0.00028 0.00009 0.00038 -3.08822 D53 1.10362 0.00000 0.00032 0.00004 0.00036 1.10398 D54 -2.03857 0.00000 0.00029 0.00005 0.00034 -2.03823 D55 -3.07923 0.00000 0.00028 0.00000 0.00027 -3.07896 D56 0.06176 0.00000 0.00025 0.00000 0.00025 0.06202 D57 -0.98646 0.00000 0.00027 0.00000 0.00027 -0.98619 D58 2.15453 0.00000 0.00025 0.00001 0.00025 2.15479 D59 3.14151 0.00000 -0.00003 0.00002 0.00000 3.14151 D60 0.00189 0.00000 -0.00002 0.00001 -0.00001 0.00188 D61 0.00049 0.00000 0.00000 0.00002 0.00002 0.00050 D62 -3.13914 0.00000 0.00000 0.00000 0.00001 -3.13913 D63 -3.14015 0.00000 0.00002 -0.00002 -0.00001 -3.14015 D64 -0.00104 0.00000 0.00001 0.00000 0.00001 -0.00103 D65 0.00087 0.00000 -0.00001 -0.00001 -0.00002 0.00085 D66 3.13998 0.00000 -0.00002 0.00001 -0.00001 3.13997 D67 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D68 -3.14134 0.00000 0.00001 -0.00001 0.00000 -3.14134 D69 3.13863 0.00000 0.00000 0.00001 0.00001 3.13865 D70 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D71 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00016 D72 -3.14067 0.00000 0.00000 -0.00001 -0.00001 -3.14068 D73 3.14051 0.00000 0.00000 -0.00001 -0.00001 3.14049 D74 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D75 0.00114 0.00000 0.00000 0.00002 0.00002 0.00116 D76 -3.14045 0.00000 0.00001 -0.00001 0.00000 -3.14045 D77 -3.14119 0.00000 -0.00001 0.00001 0.00000 -3.14119 D78 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D79 -0.00170 0.00000 0.00001 0.00000 0.00001 -0.00169 D80 -3.14083 0.00000 0.00002 -0.00003 -0.00001 -3.14084 D81 3.13989 0.00000 0.00000 0.00002 0.00002 3.13992 D82 0.00076 0.00000 0.00001 0.00000 0.00001 0.00077 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.470236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5054 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5117 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1042 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5405 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9278 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0962 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,10) 1.892 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8962 -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) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -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) 1.4065 -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) 1.0992 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.0729 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.0607 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.8593 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.0773 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.0465 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6667 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.9938 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 109.9299 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.0336 -DE/DX = 0.0007 ! ! A11 A(4,3,9) 105.2914 -DE/DX = -0.0008 ! ! A12 A(5,3,9) 110.9466 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.6148 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.1066 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.3192 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.4583 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.8103 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.3115 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7499 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.22 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.4935 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3907 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.4643 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.505 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5955 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.7496 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4593 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7012 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7413 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.389 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2904 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9276 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.7433 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3468 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6422 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6837 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3852 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3567 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.258 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6028 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8496 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5475 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9556 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9795 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0649 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6224 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1672 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2104 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.036 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0695 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8945 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5252 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7831 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6916 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.174 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.3331 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.1508 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1653 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8099 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8598 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 3.535 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) 179.6046 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) -177.5205 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) -1.451 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 123.1811 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.9167 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.7247 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -55.7812 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 61.1209 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -177.2377 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 120.0001 -DE/DX = 0.0022 ! ! D12 D(1,2,3,5) 1.709 -DE/DX = 0.0012 ! ! D13 D(1,2,3,9) -126.8558 -DE/DX = 0.0012 ! ! D14 D(34,2,3,4) -56.1347 -DE/DX = 0.0011 ! ! D15 D(34,2,3,5) -174.4258 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 57.0094 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.3045 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 175.5595 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -64.9142 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -61.7924 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 57.4627 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) 176.989 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -175.6101 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.355 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.1713 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.655 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -50.8869 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -169.562 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -176.9593 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 62.4989 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -56.1762 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -62.6753 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.7828 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 58.1077 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.0993 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.7875 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.6855 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.0563 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.2555 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.2715 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.3162 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.372 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.899 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.9402 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.5008 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.3686 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.3024 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.2581 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.3887 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.2721 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 62.1673 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -176.9633 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.2327 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.8013 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.4272 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.5388 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.5202 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.4457 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.9955 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1083 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0279 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8593 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9171 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0595 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0498 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9074 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0582 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9854 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8304 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0968 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0107 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9471 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9379 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0199 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0655 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9344 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9768 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0233 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0972 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9562 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9027 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01069113 RMS(Int)= 0.00514288 Iteration 2 RMS(Cart)= 0.00009981 RMS(Int)= 0.00514273 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00514273 Iteration 1 RMS(Cart)= 0.00656042 RMS(Int)= 0.00314407 Iteration 2 RMS(Cart)= 0.00402030 RMS(Int)= 0.00349779 Iteration 3 RMS(Cart)= 0.00246179 RMS(Int)= 0.00399807 Iteration 4 RMS(Cart)= 0.00150674 RMS(Int)= 0.00437523 Iteration 5 RMS(Cart)= 0.00092194 RMS(Int)= 0.00462573 Iteration 6 RMS(Cart)= 0.00056401 RMS(Int)= 0.00478510 Iteration 7 RMS(Cart)= 0.00034501 RMS(Int)= 0.00488464 Iteration 8 RMS(Cart)= 0.00021103 RMS(Int)= 0.00494624 Iteration 9 RMS(Cart)= 0.00012907 RMS(Int)= 0.00498417 Iteration 10 RMS(Cart)= 0.00007894 RMS(Int)= 0.00500746 Iteration 11 RMS(Cart)= 0.00004828 RMS(Int)= 0.00502174 Iteration 12 RMS(Cart)= 0.00002953 RMS(Int)= 0.00503049 Iteration 13 RMS(Cart)= 0.00001806 RMS(Int)= 0.00503585 Iteration 14 RMS(Cart)= 0.00001105 RMS(Int)= 0.00503912 Iteration 15 RMS(Cart)= 0.00000676 RMS(Int)= 0.00504113 Iteration 16 RMS(Cart)= 0.00000413 RMS(Int)= 0.00504235 Iteration 17 RMS(Cart)= 0.00000253 RMS(Int)= 0.00504310 Iteration 18 RMS(Cart)= 0.00000155 RMS(Int)= 0.00504356 Iteration 19 RMS(Cart)= 0.00000095 RMS(Int)= 0.00504384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084463 0.143740 -0.122531 2 6 0 0.874143 0.924970 0.632698 3 6 0 1.822374 0.665316 1.780990 4 1 0 2.790635 1.095969 1.470239 5 6 0 2.075116 -0.792533 2.209780 6 1 0 2.446301 -1.400039 1.376225 7 1 0 2.830210 -0.826308 3.002933 8 1 0 1.171484 -1.274274 2.599185 9 14 0 1.310617 1.751360 3.289311 10 6 0 -0.315636 1.112155 4.014747 11 1 0 -0.670937 1.749847 4.832704 12 1 0 -1.089621 1.103708 3.238340 13 1 0 -0.228551 0.090403 4.401522 14 6 0 1.094095 3.557250 2.753278 15 1 0 0.874079 4.188143 3.622640 16 1 0 2.000118 3.955744 2.280977 17 1 0 0.268973 3.673254 2.041335 18 6 0 2.691774 1.669828 4.585242 19 6 0 3.976507 2.166363 4.289659 20 6 0 5.011300 2.119296 5.224112 21 6 0 4.784783 1.570970 6.488452 22 6 0 3.521364 1.072875 6.807791 23 6 0 2.491447 1.122647 5.865377 24 1 0 1.514975 0.728787 6.137762 25 1 0 3.336668 0.645377 7.790327 26 1 0 5.588419 1.533330 7.219537 27 1 0 5.992903 2.510501 4.967941 28 1 0 4.177747 2.601353 3.311759 29 6 0 -0.201914 -1.333877 -0.088904 30 1 0 -1.281174 -1.508369 0.022803 31 1 0 0.086591 -1.800669 -1.041417 32 1 0 0.306474 -1.868052 0.712226 33 1 0 -0.472498 0.666047 -0.902981 34 1 0 0.851358 1.981534 0.357402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343236 0.000000 3 C 2.629785 1.511668 0.000000 4 H 3.281314 2.098490 1.104336 0.000000 5 C 3.206085 2.622850 1.540475 2.150658 0.000000 6 H 3.194964 2.903477 2.195179 2.521400 1.096201 7 H 4.271843 3.537116 2.175734 2.458834 1.095627 8 H 3.255781 2.965157 2.203431 3.084513 1.095564 9 Si 3.965925 2.816207 1.927802 2.434957 2.867270 10 C 4.267901 3.590107 3.124167 4.015433 3.549850 11 H 5.263512 4.550576 4.087269 4.869929 4.569927 12 H 3.687203 3.267673 3.285692 4.264109 3.830042 13 H 4.535182 4.014532 3.376981 4.326553 3.300028 14 C 4.576208 3.387349 3.136721 3.253052 4.492038 15 H 5.568392 4.425839 4.086716 4.227003 5.314677 16 H 4.896729 3.629082 3.332941 3.075797 4.749403 17 H 4.144131 3.146991 3.395368 3.650661 4.820143 18 C 5.593759 4.413751 3.103019 3.168963 3.476536 19 C 6.221449 4.953694 3.631370 3.240550 4.086105 20 C 7.534131 6.294726 4.913084 4.479968 5.117238 21 C 8.236205 7.071087 5.635270 5.420766 5.588870 22 C 7.791337 6.720225 5.321785 5.387389 5.168470 23 C 6.527393 5.480481 4.164015 4.405390 4.147846 24 H 6.448248 5.545708 4.368064 4.852618 4.249377 25 H 8.569819 7.574554 6.197226 6.359615 5.899288 26 H 9.280648 8.122865 6.671905 6.408845 6.546036 27 H 8.150099 6.892746 5.563692 4.948670 5.819496 28 H 5.881256 4.571808 3.411637 2.753444 4.141723 29 C 1.505489 2.604035 3.404559 4.158176 3.280528 30 H 2.148383 3.307340 4.177097 5.045520 4.069394 31 H 2.150601 3.294239 4.130377 4.691565 3.942189 32 H 2.189387 2.851236 3.139772 3.940947 2.554898 33 H 1.091840 2.058833 3.531309 4.057715 4.278678 34 H 2.048402 1.092078 2.168388 2.404876 3.553074 6 7 8 9 10 6 H 0.000000 7 H 1.767126 0.000000 8 H 1.771047 1.764953 0.000000 9 Si 3.857589 3.005919 3.106460 0.000000 10 C 4.571784 3.831156 3.148077 1.891967 0.000000 11 H 5.620160 4.716213 4.186697 2.511697 1.096332 12 H 4.715820 4.375551 3.343039 2.486602 1.096327 13 H 4.304494 3.486033 2.659108 2.522861 1.095973 14 C 5.319723 4.721441 4.834600 1.896167 3.091461 15 H 6.224631 5.418044 5.565421 2.497916 3.321275 16 H 5.449960 4.906964 5.304807 2.520210 4.056436 17 H 5.560703 5.265991 5.060015 2.517169 3.285628 18 C 4.447710 2.958641 3.863087 1.895701 3.111427 19 C 4.852716 3.453367 4.750142 2.877481 4.428253 20 C 5.811298 4.285718 5.757669 4.192123 5.554561 21 C 6.358479 4.660058 6.023101 4.726190 5.687178 22 C 6.064073 4.308310 5.361289 4.210397 4.746073 23 C 5.149608 3.479478 4.260932 2.902715 3.362239 24 H 5.298254 3.738357 4.080658 3.033330 2.829363 25 H 6.790964 5.034034 5.943151 5.058382 5.273729 26 H 7.254092 5.563753 6.981376 5.813243 6.730968 27 H 6.385227 4.999817 6.571271 5.031689 6.531585 28 H 4.770255 3.695955 4.956396 2.990556 4.785644 29 C 3.027213 4.360144 3.019204 4.818586 4.778698 30 H 3.967058 5.123461 3.564838 5.292758 4.871861 31 H 3.402018 4.983332 3.835109 5.733268 5.849028 32 H 2.288841 3.563960 2.159034 4.555196 4.491692 33 H 4.240623 5.328337 4.328128 4.683238 4.940412 34 H 3.875162 4.335743 3.965899 2.976573 3.936225 11 12 13 14 15 11 H 0.000000 12 H 1.770534 0.000000 13 H 1.770700 1.766697 0.000000 14 C 3.272011 3.320206 4.060188 0.000000 15 H 3.129955 3.676621 4.314385 1.096459 0.000000 16 H 4.302538 4.312441 4.940095 1.096697 1.766928 17 H 3.517765 3.143432 4.319124 1.095968 1.769686 18 C 3.372754 4.053836 3.325152 3.077504 3.251542 19 C 4.697566 5.282061 4.690910 3.550118 3.762654 20 C 5.707672 6.495841 5.678829 4.849457 4.895042 21 C 5.704242 6.729798 5.628576 5.614090 5.509634 22 C 4.683444 5.831219 4.562592 5.338804 5.182489 23 C 3.385331 4.441365 3.256806 4.191067 4.128318 24 H 2.742982 3.915499 2.542035 4.430810 4.324781 25 H 5.101793 6.365744 4.950029 6.235384 5.998763 26 H 6.702491 7.786573 6.622717 6.651516 6.496976 27 H 6.708476 7.425141 6.699566 5.477110 5.552177 28 H 5.152482 5.476632 5.187283 3.276363 3.678148 29 C 5.826797 4.219052 4.710966 5.803513 6.739883 30 H 5.841533 4.147206 4.778835 6.225583 7.074898 31 H 6.905455 5.304262 5.770706 6.642445 7.631477 32 H 5.569817 4.142667 4.211021 5.849798 6.743158 33 H 5.840556 4.209861 5.341220 4.917469 5.890643 34 H 4.732799 3.582985 4.593199 2.877850 3.940991 16 17 18 19 20 16 H 0.000000 17 H 1.770337 0.000000 18 C 3.318650 4.044149 0.000000 19 C 3.338083 4.590369 1.408707 0.000000 20 C 4.593670 5.918997 2.447525 1.395068 0.000000 21 C 5.580712 6.677498 2.830665 2.417125 1.396612 22 C 5.578276 6.329227 2.446282 2.782780 2.413078 23 C 4.595189 5.105711 1.406515 2.403672 2.784635 24 H 5.052069 5.196453 2.163501 3.397242 3.872023 25 H 6.564894 7.185382 3.426071 3.870074 3.400337 26 H 6.567599 7.725901 3.917740 3.403406 2.158272 27 H 5.025021 6.533023 3.427920 2.155075 1.087294 28 H 2.763866 4.247524 2.167397 1.089037 2.141094 29 C 6.200433 5.461777 6.264448 6.991616 8.205495 30 H 6.761860 5.772923 6.833820 7.704085 8.933577 31 H 6.916371 6.284939 7.105675 7.699946 8.881202 32 H 6.264664 5.698597 5.762509 6.522552 7.641430 33 H 5.203223 4.273414 6.414109 7.000579 8.350165 34 H 2.986184 2.456973 4.621571 5.026267 6.403824 21 22 23 24 25 21 C 0.000000 22 C 1.395100 0.000000 23 C 2.418389 1.396908 0.000000 24 H 3.394687 2.143113 1.087574 0.000000 25 H 2.156070 1.087311 2.155834 2.460995 0.000000 26 H 1.087075 2.157375 3.404944 4.290743 2.486894 27 H 2.157365 3.400047 3.871915 4.959317 4.301178 28 H 3.394342 3.871605 3.398697 4.310818 4.958914 29 C 8.750250 8.198759 6.981558 6.780387 8.861224 30 H 9.385242 8.704209 7.435763 7.086327 9.289646 31 H 9.494203 9.036868 7.876097 7.744613 9.723469 32 H 8.077556 7.492695 6.346128 6.135184 8.099316 33 H 9.115436 8.693242 7.402981 7.316150 9.491248 34 H 7.295900 7.040036 5.810797 5.951665 7.950500 26 27 28 29 30 26 H 0.000000 27 H 2.487600 0.000000 28 H 4.289684 2.458858 0.000000 29 C 9.755108 8.872805 6.799409 0.000000 30 H 10.403663 9.670465 7.583327 1.098967 0.000000 31 H 10.470387 9.464834 7.420613 1.099277 1.757493 32 H 9.045078 8.343759 6.459095 1.088857 1.767852 33 H 10.171637 8.925870 6.567665 2.176152 2.497822 34 H 8.350420 6.926208 4.491911 3.507210 4.103544 31 32 33 34 31 H 0.000000 32 H 1.768659 0.000000 33 H 2.533068 3.104408 0.000000 34 H 4.104464 3.904115 2.252037 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1575382 0.3135036 0.3028240 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.5254262787 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008938 -0.005038 -0.004760 Rot= 1.000000 0.000177 0.000377 -0.000058 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) = -796.935197277 A.U. after 10 cycles NFock= 10 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 -0.002116051 0.000369788 0.001663500 2 6 0.002171420 -0.000588486 -0.001333701 3 6 -0.001991335 0.000342676 0.000680790 4 1 0.000290071 -0.000689311 0.000329251 5 6 0.001063385 0.001061843 -0.001153805 6 1 -0.000193037 -0.000239991 -0.000227794 7 1 0.000036366 -0.000029015 -0.000065482 8 1 0.000106519 0.000442741 0.000002231 9 14 -0.001144853 -0.000499570 0.000831152 10 6 -0.000041501 0.000194415 0.000208310 11 1 -0.000079610 -0.000050345 0.000044517 12 1 0.000049500 0.000017077 -0.000022334 13 1 0.000023771 -0.000009313 0.000013182 14 6 0.000068585 -0.000006825 -0.000072935 15 1 0.000045202 -0.000043084 0.000015385 16 1 0.000008138 0.000071706 -0.000008721 17 1 0.000017180 -0.000003143 0.000058774 18 6 0.000045741 0.000039582 -0.000067148 19 6 0.000000915 -0.000017820 0.000036788 20 6 0.000018795 0.000004198 -0.000009069 21 6 0.000001978 0.000007339 -0.000006435 22 6 -0.000001700 -0.000001699 -0.000015363 23 6 -0.000011495 -0.000025006 0.000016158 24 1 0.000005939 0.000012481 -0.000009400 25 1 0.000000563 0.000003159 -0.000002300 26 1 -0.000000726 0.000004773 -0.000005072 27 1 -0.000002044 -0.000000364 -0.000001107 28 1 0.000022945 0.000023733 0.000005853 29 6 0.000409735 0.000053292 -0.000348421 30 1 0.000065873 0.000067458 0.000067070 31 1 -0.000031152 -0.000093937 0.000055114 32 1 0.000242459 -0.000047536 0.000116942 33 1 -0.000008865 -0.000000402 0.000022987 34 1 0.000927287 -0.000370415 -0.000818917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171420 RMS 0.000522368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405733 RMS 0.000296877 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 --- 0.00016 0.00108 0.00113 0.00129 0.00179 Eigenvalues --- 0.00432 0.01277 0.01349 0.01996 0.02065 Eigenvalues --- 0.02079 0.02135 0.02148 0.02231 0.02246 Eigenvalues --- 0.02303 0.02466 0.02531 0.02862 0.03019 Eigenvalues --- 0.03225 0.03556 0.04114 0.04702 0.05025 Eigenvalues --- 0.05196 0.05254 0.05520 0.05600 0.05634 Eigenvalues --- 0.06968 0.07017 0.08496 0.09575 0.11946 Eigenvalues --- 0.12365 0.13104 0.13532 0.13845 0.14636 Eigenvalues --- 0.14944 0.15535 0.15834 0.15951 0.15979 Eigenvalues --- 0.16006 0.16022 0.16029 0.16093 0.16148 Eigenvalues --- 0.16386 0.16544 0.16663 0.16854 0.17313 Eigenvalues --- 0.18404 0.18633 0.19675 0.19820 0.20086 Eigenvalues --- 0.20365 0.21983 0.22012 0.23334 0.28672 Eigenvalues --- 0.30949 0.33347 0.33809 0.33842 0.33881 Eigenvalues --- 0.34022 0.34052 0.34085 0.34109 0.34139 Eigenvalues --- 0.34273 0.34293 0.34510 0.34651 0.34735 Eigenvalues --- 0.34778 0.34958 0.35107 0.35127 0.35129 Eigenvalues --- 0.35153 0.35177 0.41328 0.41395 0.43916 Eigenvalues --- 0.45565 0.45957 0.46342 0.46646 0.63634 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.39667637D-04 EMin= 1.63535129D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03403837 RMS(Int)= 0.00040240 Iteration 2 RMS(Cart)= 0.00055612 RMS(Int)= 0.00003845 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003845 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53835 -0.00025 0.00000 0.00010 0.00010 2.53844 R2 2.84496 -0.00012 0.00000 0.00031 0.00031 2.84527 R3 2.06328 -0.00001 0.00000 -0.00017 -0.00017 2.06311 R4 2.85664 -0.00070 0.00000 -0.00107 -0.00107 2.85556 R5 2.06373 -0.00017 0.00000 0.00007 0.00007 2.06380 R6 2.08689 -0.00011 0.00000 -0.00098 -0.00098 2.08591 R7 2.91108 -0.00141 0.00000 -0.00030 -0.00030 2.91078 R8 3.64302 0.00089 0.00000 0.00090 0.00090 3.64391 R9 2.07152 0.00024 0.00000 0.00037 0.00037 2.07189 R10 2.07044 -0.00002 0.00000 -0.00021 -0.00021 2.07023 R11 2.07032 -0.00028 0.00000 -0.00017 -0.00017 2.07015 R12 3.57530 0.00008 0.00000 -0.00024 -0.00024 3.57506 R13 3.58324 0.00000 0.00000 -0.00037 -0.00037 3.58287 R14 3.58235 0.00002 0.00000 -0.00011 -0.00011 3.58225 R15 2.07177 0.00003 0.00000 0.00008 0.00008 2.07185 R16 2.07176 -0.00002 0.00000 -0.00015 -0.00015 2.07161 R17 2.07109 0.00001 0.00000 -0.00003 -0.00003 2.07105 R18 2.07201 -0.00002 0.00000 0.00002 0.00002 2.07202 R19 2.07246 0.00004 0.00000 -0.00006 -0.00006 2.07240 R20 2.07108 -0.00005 0.00000 0.00001 0.00001 2.07109 R21 2.66207 0.00003 0.00000 0.00004 0.00004 2.66211 R22 2.65793 0.00000 0.00000 -0.00009 -0.00009 2.65784 R23 2.63630 0.00000 0.00000 -0.00001 -0.00001 2.63629 R24 2.05798 0.00001 0.00000 0.00014 0.00014 2.05813 R25 2.63921 -0.00001 0.00000 0.00003 0.00003 2.63924 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63636 0.00000 0.00000 0.00003 0.00003 2.63639 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63977 -0.00001 0.00000 -0.00006 -0.00006 2.63971 R30 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05522 -0.00001 0.00000 -0.00005 -0.00005 2.05517 R32 2.07675 -0.00007 0.00000 0.00000 0.00000 2.07675 R33 2.07733 -0.00002 0.00000 -0.00036 -0.00036 2.07698 R34 2.05764 0.00022 0.00000 0.00003 0.00003 2.05767 A1 2.30515 -0.00084 0.00000 -0.00240 -0.00240 2.30274 A2 2.00817 0.00041 0.00000 0.00104 0.00103 2.00921 A3 1.96974 0.00043 0.00000 0.00132 0.00132 1.97106 A4 2.34056 -0.00102 0.00000 -0.00105 -0.00114 2.33941 A5 1.99181 0.00046 0.00000 0.00133 0.00124 1.99305 A6 1.95062 0.00056 0.00000 -0.00075 -0.00085 1.94977 A7 1.84341 0.00031 0.00000 0.00011 -0.00029 1.84312 A8 2.06793 -0.00059 0.00000 -0.00653 -0.00660 2.06133 A9 1.90821 0.00049 0.00000 0.00625 0.00622 1.91443 A10 1.87918 -0.00061 0.00000 -0.02643 -0.02651 1.85268 A11 1.80619 0.00043 0.00000 0.02906 0.02907 1.83526 A12 1.93790 0.00009 0.00000 0.00166 0.00173 1.93963 A13 1.94804 0.00017 0.00000 -0.00140 -0.00140 1.94664 A14 1.92170 0.00013 0.00000 -0.00123 -0.00123 1.92048 A15 1.96032 -0.00053 0.00000 0.00281 0.00281 1.96313 A16 1.87552 0.00001 0.00000 0.00199 0.00199 1.87750 A17 1.88165 0.00012 0.00000 -0.00043 -0.00043 1.88122 A18 1.87296 0.00013 0.00000 -0.00175 -0.00175 1.87121 A19 1.91542 0.00024 0.00000 -0.00035 -0.00035 1.91507 A20 1.92375 -0.00004 0.00000 -0.00233 -0.00233 1.92142 A21 1.89360 -0.00013 0.00000 0.00095 0.00095 1.89455 A22 1.90923 -0.00005 0.00000 0.00043 0.00043 1.90966 A23 1.92794 -0.00004 0.00000 0.00027 0.00027 1.92821 A24 1.89379 0.00002 0.00000 0.00102 0.00102 1.89481 A25 1.94779 0.00016 0.00000 -0.00056 -0.00056 1.94723 A26 1.91547 -0.00010 0.00000 -0.00065 -0.00065 1.91482 A27 1.96274 -0.00004 0.00000 0.00082 0.00082 1.96356 A28 1.87974 -0.00002 0.00000 0.00010 0.00010 1.87984 A29 1.88044 -0.00005 0.00000 -0.00032 -0.00031 1.88013 A30 1.87427 0.00005 0.00000 0.00064 0.00064 1.87491 A31 1.92492 -0.00009 0.00000 0.00102 0.00102 1.92594 A32 1.95354 0.00010 0.00000 -0.00076 -0.00076 1.95278 A33 1.95025 0.00000 0.00000 -0.00093 -0.00093 1.94933 A34 1.87356 -0.00002 0.00000 -0.00009 -0.00009 1.87348 A35 1.87872 0.00003 0.00000 0.00041 0.00041 1.87914 A36 1.87943 -0.00002 0.00000 0.00040 0.00040 1.87983 A37 2.10117 0.00008 0.00000 0.00011 0.00011 2.10128 A38 2.13548 -0.00006 0.00000 -0.00027 -0.00027 2.13521 A39 2.04653 -0.00002 0.00000 0.00016 0.00016 2.04669 A40 2.12238 0.00001 0.00000 -0.00010 -0.00010 2.12228 A41 2.09177 0.00002 0.00000 0.00014 0.00014 2.09191 A42 2.06904 -0.00004 0.00000 -0.00004 -0.00004 2.06899 A43 2.09362 -0.00001 0.00000 -0.00004 -0.00004 2.09358 A44 2.09404 0.00000 0.00000 -0.00006 -0.00006 2.09398 A45 2.09552 0.00000 0.00000 0.00010 0.00010 2.09562 A46 2.08780 0.00000 0.00000 0.00006 0.00006 2.08786 A47 2.09731 0.00000 0.00000 -0.00003 -0.00003 2.09728 A48 2.09807 0.00000 0.00000 -0.00003 -0.00003 2.09805 A49 2.09502 0.00001 0.00000 0.00000 0.00000 2.09502 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09255 -0.00001 0.00000 0.00000 0.00000 2.09256 A52 2.12102 0.00000 0.00000 -0.00008 -0.00008 2.12094 A53 2.09060 -0.00001 0.00000 -0.00006 -0.00006 2.09055 A54 2.07156 0.00001 0.00000 0.00014 0.00014 2.07170 A55 1.92295 -0.00006 0.00000 -0.00069 -0.00069 1.92226 A56 1.92570 0.00020 0.00000 0.00099 0.00099 1.92668 A57 1.99229 -0.00018 0.00000 -0.00107 -0.00107 1.99122 A58 1.85292 0.00001 0.00000 0.00067 0.00067 1.85359 A59 1.88162 0.00010 0.00000 -0.00012 -0.00012 1.88150 A60 1.88249 -0.00005 0.00000 0.00034 0.00034 1.88282 D1 0.03877 -0.00058 0.00000 0.01730 0.01730 0.05607 D2 -3.12625 -0.00030 0.00000 -0.01107 -0.01107 -3.13732 D3 -3.12097 -0.00039 0.00000 0.01357 0.01357 -3.10740 D4 -0.00280 -0.00011 0.00000 -0.01480 -0.01480 -0.01760 D5 2.15010 -0.00001 0.00000 -0.01762 -0.01762 2.13248 D6 -2.09273 0.00008 0.00000 -0.01662 -0.01662 -2.10935 D7 0.03029 0.00003 0.00000 -0.01620 -0.01620 0.01409 D8 -0.97364 -0.00020 0.00000 -0.01396 -0.01396 -0.98760 D9 1.06671 -0.00011 0.00000 -0.01296 -0.01296 1.05375 D10 -3.09346 -0.00015 0.00000 -0.01253 -0.01253 -3.10600 D11 2.18166 0.00037 0.00000 0.00000 0.00000 2.18166 D12 0.07538 0.00130 0.00000 0.03872 0.03874 0.11412 D13 -2.16812 0.00122 0.00000 0.03601 0.03603 -2.13208 D14 -0.93692 0.00009 0.00000 0.02786 0.02784 -0.90908 D15 -3.04320 0.00102 0.00000 0.06658 0.06658 -2.97662 D16 0.99650 0.00094 0.00000 0.06386 0.06387 1.06037 D17 0.99389 -0.00046 0.00000 -0.05360 -0.05353 0.94036 D18 3.07529 -0.00026 0.00000 -0.05282 -0.05275 3.02254 D19 -1.12177 -0.00036 0.00000 -0.05403 -0.05396 -1.17573 D20 -1.09398 0.00002 0.00000 -0.02806 -0.02816 -1.12214 D21 0.98742 0.00022 0.00000 -0.02728 -0.02737 0.96004 D22 3.07354 0.00013 0.00000 -0.02849 -0.02859 3.04496 D23 -3.05970 -0.00020 0.00000 -0.04880 -0.04877 -3.10848 D24 -0.97830 0.00000 0.00000 -0.04802 -0.04799 -1.02630 D25 1.10782 -0.00010 0.00000 -0.04923 -0.04920 1.05862 D26 1.22416 -0.00036 0.00000 -0.01375 -0.01379 1.21037 D27 -0.87967 -0.00042 0.00000 -0.01258 -0.01263 -0.89230 D28 -2.95102 -0.00034 0.00000 -0.01303 -0.01308 -2.96410 D29 -3.10105 0.00039 0.00000 0.00274 0.00278 -3.09827 D30 1.07830 0.00033 0.00000 0.00391 0.00395 1.08224 D31 -0.99305 0.00041 0.00000 0.00345 0.00349 -0.98955 D32 -1.08948 -0.00005 0.00000 -0.01155 -0.01155 -1.10103 D33 3.08987 -0.00011 0.00000 -0.01039 -0.01038 3.07948 D34 1.01852 -0.00003 0.00000 -0.01084 -0.01084 1.00769 D35 -3.07361 -0.00003 0.00000 0.00511 0.00511 -3.06850 D36 -0.99119 -0.00001 0.00000 0.00444 0.00444 -0.98674 D37 1.09394 -0.00005 0.00000 0.00533 0.00533 1.09928 D38 -0.96100 0.00003 0.00000 0.00228 0.00228 -0.95872 D39 1.12142 0.00005 0.00000 0.00162 0.00162 1.12305 D40 -3.07663 0.00001 0.00000 0.00251 0.00251 -3.07412 D41 1.12246 0.00000 0.00000 0.00398 0.00398 1.12643 D42 -3.07830 0.00002 0.00000 0.00332 0.00332 -3.07499 D43 -0.99318 -0.00002 0.00000 0.00421 0.00421 -0.98897 D44 -3.07045 0.00015 0.00000 -0.00982 -0.00982 -3.08027 D45 -0.98582 0.00012 0.00000 -0.00974 -0.00974 -0.99555 D46 1.12374 0.00017 0.00000 -0.01041 -0.01041 1.11333 D47 1.10518 -0.00009 0.00000 -0.00820 -0.00820 1.09699 D48 -3.09337 -0.00011 0.00000 -0.00812 -0.00812 -3.10148 D49 -0.98381 -0.00006 0.00000 -0.00879 -0.00879 -0.99260 D50 -0.99922 -0.00002 0.00000 -0.00940 -0.00941 -1.00863 D51 1.08541 -0.00005 0.00000 -0.00932 -0.00933 1.07608 D52 -3.08822 0.00000 0.00000 -0.01000 -0.01000 -3.09822 D53 1.10398 -0.00010 0.00000 -0.01988 -0.01988 1.08410 D54 -2.03823 -0.00009 0.00000 -0.02060 -0.02060 -2.05883 D55 -3.07896 0.00009 0.00000 -0.01954 -0.01954 -3.09850 D56 0.06202 0.00010 0.00000 -0.02026 -0.02026 0.04175 D57 -0.98619 0.00002 0.00000 -0.01821 -0.01821 -1.00440 D58 2.15479 0.00003 0.00000 -0.01893 -0.01893 2.13585 D59 3.14151 0.00001 0.00000 -0.00082 -0.00082 3.14069 D60 0.00188 0.00001 0.00000 -0.00093 -0.00093 0.00095 D61 0.00050 0.00000 0.00000 -0.00013 -0.00013 0.00037 D62 -3.13913 0.00001 0.00000 -0.00024 -0.00024 -3.13937 D63 -3.14015 -0.00001 0.00000 0.00097 0.00097 -3.13918 D64 -0.00103 -0.00001 0.00000 0.00091 0.00091 -0.00012 D65 0.00085 0.00000 0.00000 0.00027 0.00027 0.00112 D66 3.13997 0.00000 0.00000 0.00020 0.00020 3.14017 D67 -0.00101 0.00000 0.00000 -0.00023 -0.00023 -0.00124 D68 -3.14134 0.00000 0.00000 -0.00004 -0.00004 -3.14138 D69 3.13865 -0.00001 0.00000 -0.00012 -0.00012 3.13852 D70 -0.00169 0.00000 0.00000 0.00007 0.00007 -0.00162 D71 0.00016 0.00000 0.00000 0.00047 0.00047 0.00063 D72 -3.14068 0.00000 0.00000 0.00005 0.00005 -3.14062 D73 3.14049 0.00000 0.00000 0.00027 0.00027 3.14077 D74 -0.00034 0.00000 0.00000 -0.00014 -0.00014 -0.00049 D75 0.00116 0.00000 0.00000 -0.00034 -0.00034 0.00083 D76 -3.14045 0.00000 0.00000 -0.00029 -0.00029 -3.14074 D77 -3.14119 0.00000 0.00000 0.00008 0.00008 -3.14110 D78 0.00039 0.00000 0.00000 0.00012 0.00012 0.00052 D79 -0.00169 0.00000 0.00000 -0.00004 -0.00004 -0.00173 D80 -3.14084 0.00000 0.00000 0.00003 0.00003 -3.14081 D81 3.13992 0.00000 0.00000 -0.00008 -0.00008 3.13984 D82 0.00077 0.00000 0.00000 -0.00002 -0.00002 0.00076 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.139236 0.001800 NO RMS Displacement 0.034067 0.001200 NO Predicted change in Energy=-1.763940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083518 0.142355 -0.117335 2 6 0 0.883622 0.932015 0.617981 3 6 0 1.835311 0.685929 1.765654 4 1 0 2.805052 1.101875 1.441613 5 6 0 2.111227 -0.771810 2.179708 6 1 0 2.441989 -1.376610 1.327126 7 1 0 2.903890 -0.803760 2.935237 8 1 0 1.230432 -1.257976 2.613197 9 14 0 1.311454 1.752674 3.284167 10 6 0 -0.313783 1.095893 3.995709 11 1 0 -0.678354 1.725606 4.815825 12 1 0 -1.082820 1.087558 3.214509 13 1 0 -0.221711 0.072359 4.376522 14 6 0 1.085782 3.561473 2.762605 15 1 0 0.848857 4.182916 3.634338 16 1 0 1.994575 3.971692 2.305999 17 1 0 0.269151 3.675966 2.040686 18 6 0 2.687650 1.666854 4.585009 19 6 0 3.976856 2.153192 4.291862 20 6 0 5.007738 2.103518 5.230489 21 6 0 4.772525 1.563067 6.496646 22 6 0 3.504577 1.074905 6.813441 23 6 0 2.478668 1.127054 5.866839 24 1 0 1.498516 0.741066 6.137161 25 1 0 3.313250 0.653349 7.797279 26 1 0 5.573075 1.523469 7.230998 27 1 0 5.992958 2.486739 4.976148 28 1 0 4.184881 2.582041 3.312586 29 6 0 -0.226997 -1.328787 -0.037843 30 1 0 -1.307550 -1.480888 0.092554 31 1 0 0.041622 -1.828286 -0.979301 32 1 0 0.282407 -1.847342 0.772865 33 1 0 -0.463843 0.650243 -0.913803 34 1 0 0.890060 1.978297 0.304990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343287 0.000000 3 C 2.628669 1.511100 0.000000 4 H 3.279901 2.097407 1.103817 0.000000 5 C 3.197454 2.617064 1.540317 2.129993 0.000000 6 H 3.155330 2.874220 2.194182 2.507551 1.096395 7 H 4.262373 3.530449 2.174617 2.423247 1.095517 8 H 3.275995 2.982821 2.205215 3.069353 1.095477 9 Si 3.958683 2.822245 1.928277 2.459548 2.869231 10 C 4.240779 3.587433 3.124071 4.031200 3.559052 11 H 5.236716 4.548785 4.086928 4.889628 4.579079 12 H 3.654440 3.260835 3.282678 4.273045 3.837969 13 H 4.504754 4.010910 3.380006 4.339918 3.313792 14 C 4.581371 3.399166 3.134399 3.278800 4.490952 15 H 5.566590 4.434858 4.085827 4.257646 5.315904 16 H 4.918181 3.650103 3.333702 3.104816 4.746616 17 H 4.144625 3.151338 3.386564 3.662734 4.816148 18 C 5.587274 4.419481 3.104425 3.195922 3.473444 19 C 6.216314 4.955479 3.622265 3.256119 4.061699 20 C 7.529497 6.297299 4.907029 4.495630 5.095542 21 C 8.231036 7.076757 5.637276 5.443988 5.583020 22 C 7.785175 6.728562 5.330845 5.417250 5.179118 23 C 6.520484 5.489328 4.174712 4.437318 4.163608 24 H 6.440450 5.556609 4.384809 4.887268 4.280846 25 H 8.563492 7.584396 6.210142 6.391708 5.918871 26 H 9.275813 8.128516 6.674004 6.430915 6.539742 27 H 8.146238 6.893192 5.553037 4.957169 5.788441 28 H 5.876870 4.569660 3.392450 2.755968 4.102654 29 C 1.505654 2.602846 3.400706 4.158152 3.270329 30 H 2.148031 3.301425 4.167965 5.040250 4.067806 31 H 2.151317 3.298414 4.131994 4.699278 3.921575 32 H 2.188813 2.847854 3.132827 3.938127 2.545695 33 H 1.091749 2.059471 3.530846 4.054335 4.268845 34 H 2.049282 1.092114 2.167315 2.393162 3.545266 6 7 8 9 10 6 H 0.000000 7 H 1.768482 0.000000 8 H 1.770853 1.763656 0.000000 9 Si 3.860121 3.031990 3.085576 0.000000 10 C 4.563867 3.884161 3.136342 1.891838 0.000000 11 H 5.615274 4.771455 4.170947 2.511184 1.096376 12 H 4.696660 4.421418 3.348767 2.485917 1.096248 13 H 4.300422 3.551658 2.643450 2.523350 1.095955 14 C 5.318323 4.731869 4.823933 1.895971 3.091668 15 H 6.226526 5.438643 5.549020 2.498537 3.318438 16 H 5.455520 4.901810 5.294120 2.519425 4.056335 17 H 5.546072 5.273520 5.059210 2.516285 3.289180 18 C 4.465067 2.978664 3.816563 1.895645 3.111571 19 C 4.858496 3.425676 4.690077 2.877539 4.428902 20 C 5.824998 4.259886 5.693671 4.192108 5.555050 21 C 6.387256 4.666616 5.965390 4.725990 5.687132 22 C 6.102350 4.350940 5.315649 4.210100 4.745517 23 C 5.184465 3.535980 4.222872 2.902411 3.361530 24 H 5.339582 3.822811 4.060340 3.032808 2.827746 25 H 6.836864 5.092170 5.904744 5.058052 5.272870 26 H 7.284906 5.567235 6.922360 5.813039 6.730900 27 H 6.391417 4.953286 6.502928 5.031712 6.532281 28 H 4.759269 3.639640 4.895267 2.990859 4.786781 29 C 2.998152 4.349404 3.026075 4.785184 4.707031 30 H 3.948934 5.125971 3.583948 5.244188 4.781421 31 H 3.359372 4.956394 3.826822 5.710771 5.781683 32 H 2.278725 3.554869 2.152424 4.508403 4.405088 33 H 4.192107 5.317035 4.353343 4.689348 4.931980 34 H 3.835186 4.325917 3.989629 3.017279 3.981116 11 12 13 14 15 11 H 0.000000 12 H 1.770568 0.000000 13 H 1.770518 1.767035 0.000000 14 C 3.270825 3.320739 4.060564 0.000000 15 H 3.125165 3.672720 4.312033 1.096468 0.000000 16 H 4.299846 4.314392 4.940018 1.096664 1.766853 17 H 3.521799 3.147308 4.322390 1.095975 1.769967 18 C 3.374420 4.053431 3.324193 3.078428 3.258144 19 C 4.704077 5.281722 4.686682 3.560925 3.786356 20 C 5.713703 6.495479 5.674680 4.857758 4.916084 21 C 5.706458 6.729309 5.626680 5.615048 5.518296 22 C 4.680897 5.830668 4.563868 5.333185 5.178734 23 C 3.380782 4.440790 3.259674 4.183635 4.120515 24 H 2.730204 3.914748 2.550725 4.417315 4.304940 25 H 5.096245 6.365199 4.953289 6.226294 5.988419 26 H 6.704796 7.786087 6.620672 6.652503 6.505909 27 H 6.716505 7.424804 6.694094 5.489554 5.580255 28 H 5.161808 5.476475 5.181555 3.296389 3.714213 29 C 5.752489 4.141129 4.631400 5.786237 6.709787 30 H 5.743412 4.048953 4.684444 6.187295 7.019473 31 H 6.836080 5.230158 5.689169 6.643917 7.620488 32 H 5.480378 4.054517 4.114090 5.818914 6.698724 33 H 5.833614 4.197301 5.327299 4.938884 5.906652 34 H 4.782406 3.626428 4.630984 2.929953 3.993319 16 17 18 19 20 16 H 0.000000 17 H 1.770573 0.000000 18 C 3.314592 4.044657 0.000000 19 C 3.343656 4.597141 1.408727 0.000000 20 C 4.595853 5.924663 2.447474 1.395064 0.000000 21 C 5.574944 6.678345 2.830518 2.417107 1.396627 22 C 5.566733 6.325559 2.446157 2.782824 2.413146 23 C 4.583219 5.100821 1.406466 2.403763 2.784712 24 H 5.035953 5.187108 2.163400 3.397263 3.872076 25 H 6.550150 7.179214 3.425967 3.870122 3.400396 26 H 6.561637 7.726849 3.917588 3.403378 2.158263 27 H 5.032082 6.541648 3.427866 2.155034 1.087293 28 H 2.782407 4.259969 2.167563 1.089113 2.141127 29 C 6.206774 5.441874 6.232158 6.967274 8.181594 30 H 6.747888 5.733616 6.786166 7.665877 8.895460 31 H 6.946003 6.282426 7.083714 7.689174 8.870337 32 H 6.256450 5.666963 5.715523 6.483561 7.603188 33 H 5.238603 4.292002 6.418905 7.005542 8.354791 34 H 3.032756 2.506042 4.652622 5.045200 6.421175 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 C 2.418376 1.396877 0.000000 24 H 3.394710 2.143149 1.087547 0.000000 25 H 2.156088 1.087314 2.155811 2.461086 0.000000 26 H 1.087070 2.157370 3.404912 4.290765 2.486884 27 H 2.157438 3.400141 3.871990 4.959369 4.301271 28 H 3.394388 3.871725 3.398876 4.310913 4.959038 29 C 8.721100 8.163484 6.943850 6.737386 8.823342 30 H 9.340523 8.652108 7.381001 7.024839 9.234152 31 H 9.474835 9.008186 7.844926 7.705073 9.689707 32 H 8.034533 7.443821 6.294376 6.079018 8.048718 33 H 9.119625 8.697069 7.406945 7.319508 9.494704 34 H 7.320010 7.071899 5.846577 5.992928 7.985095 26 27 28 29 30 26 H 0.000000 27 H 2.487677 0.000000 28 H 4.289709 2.458793 0.000000 29 C 9.726883 8.853597 6.781196 0.000000 30 H 10.359852 9.637892 7.552668 1.098969 0.000000 31 H 10.451806 9.460719 7.418752 1.099089 1.757788 32 H 9.003389 8.310369 6.426424 1.088870 1.767787 33 H 10.175691 8.930539 6.573039 2.177145 2.503261 34 H 8.372997 6.936699 4.501776 3.507443 4.103728 31 32 33 34 31 H 0.000000 32 H 1.768735 0.000000 33 H 2.530394 3.104781 0.000000 34 H 4.106011 3.901752 2.254383 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1573852 0.3142320 0.3038257 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.8495637036 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002210 0.005481 -0.004179 Rot= 1.000000 -0.000325 0.000345 0.000078 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) = -796.935372827 A.U. after 11 cycles NFock= 11 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 -0.002118095 0.000378128 0.001974247 2 6 0.003178778 -0.000216420 -0.002684110 3 6 -0.000677956 -0.002245947 0.000035140 4 1 -0.000552935 0.002103424 0.000933209 5 6 0.000013037 -0.000050089 -0.000067465 6 1 -0.000025502 0.000001175 0.000000162 7 1 0.000007386 0.000014233 0.000000954 8 1 -0.000007635 0.000009107 -0.000014003 9 14 -0.000015378 -0.000046185 -0.000003527 10 6 0.000017828 0.000038914 0.000030002 11 1 -0.000013800 -0.000020927 -0.000011606 12 1 -0.000015883 0.000002804 0.000004082 13 1 0.000011239 -0.000020019 -0.000014019 14 6 -0.000039348 0.000021210 0.000026223 15 1 0.000011947 -0.000012351 -0.000003348 16 1 0.000010843 0.000003829 -0.000019188 17 1 0.000008681 -0.000012597 -0.000003984 18 6 0.000000352 0.000010527 -0.000050764 19 6 -0.000005316 0.000006410 0.000002636 20 6 -0.000016344 0.000026466 0.000004277 21 6 0.000006005 -0.000038664 -0.000004479 22 6 0.000025688 0.000026314 0.000016754 23 6 0.000005745 0.000019912 -0.000002863 24 1 -0.000002637 -0.000006453 -0.000001675 25 1 0.000006772 0.000003214 -0.000001938 26 1 0.000002312 0.000004315 0.000000018 27 1 0.000002684 -0.000003117 0.000009190 28 1 -0.000012182 -0.000025285 0.000028850 29 6 0.000113387 0.000211096 -0.000086834 30 1 0.000028276 -0.000037026 -0.000000801 31 1 -0.000024889 -0.000041929 -0.000026098 32 1 0.000058666 -0.000024939 0.000063229 33 1 -0.000004439 -0.000001740 -0.000017213 34 1 0.000022712 -0.000077387 -0.000115058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178778 RMS 0.000603224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847567 RMS 0.000227886 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= -1.76D-04 DEPred=-1.76D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.2495D+00 5.8578D-01 Trust test= 9.95D-01 RLast= 1.95D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00108 0.00113 0.00129 0.00179 Eigenvalues --- 0.00455 0.01298 0.01349 0.01995 0.02028 Eigenvalues --- 0.02079 0.02135 0.02147 0.02231 0.02247 Eigenvalues --- 0.02304 0.02464 0.02527 0.02879 0.02991 Eigenvalues --- 0.03210 0.03519 0.04113 0.04699 0.05014 Eigenvalues --- 0.05194 0.05246 0.05516 0.05587 0.05618 Eigenvalues --- 0.06968 0.07016 0.08494 0.09574 0.11943 Eigenvalues --- 0.12360 0.13098 0.13535 0.13846 0.14640 Eigenvalues --- 0.14945 0.15533 0.15837 0.15953 0.15979 Eigenvalues --- 0.16006 0.16022 0.16035 0.16094 0.16150 Eigenvalues --- 0.16399 0.16528 0.16632 0.16855 0.17324 Eigenvalues --- 0.18386 0.18630 0.19680 0.19821 0.20090 Eigenvalues --- 0.20366 0.21983 0.22012 0.23331 0.28648 Eigenvalues --- 0.30950 0.33354 0.33796 0.33843 0.33877 Eigenvalues --- 0.34022 0.34052 0.34085 0.34109 0.34138 Eigenvalues --- 0.34270 0.34295 0.34510 0.34657 0.34729 Eigenvalues --- 0.34777 0.34952 0.35108 0.35127 0.35129 Eigenvalues --- 0.35153 0.35180 0.41329 0.41395 0.43911 Eigenvalues --- 0.45559 0.45900 0.46270 0.46516 0.63455 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.42438620D-06 EMin= 1.63589697D-04 Quartic linear search produced a step of 0.03289. Iteration 1 RMS(Cart)= 0.02895764 RMS(Int)= 0.00029544 Iteration 2 RMS(Cart)= 0.00049092 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53844 -0.00017 0.00000 -0.00015 -0.00015 2.53830 R2 2.84527 -0.00015 0.00001 -0.00040 -0.00039 2.84488 R3 2.06311 0.00001 -0.00001 0.00004 0.00003 2.06314 R4 2.85556 -0.00007 -0.00004 0.00009 0.00006 2.85562 R5 2.06380 -0.00004 0.00000 -0.00009 -0.00009 2.06371 R6 2.08591 0.00003 -0.00003 0.00008 0.00005 2.08596 R7 2.91078 0.00000 -0.00001 0.00021 0.00020 2.91098 R8 3.64391 -0.00001 0.00003 -0.00029 -0.00026 3.64365 R9 2.07189 -0.00001 0.00001 -0.00008 -0.00006 2.07182 R10 2.07023 0.00000 -0.00001 -0.00002 -0.00002 2.07020 R11 2.07015 0.00000 -0.00001 0.00000 0.00000 2.07015 R12 3.57506 0.00000 -0.00001 -0.00011 -0.00012 3.57494 R13 3.58287 0.00000 -0.00001 0.00014 0.00012 3.58299 R14 3.58225 0.00001 0.00000 0.00007 0.00006 3.58231 R15 2.07185 -0.00002 0.00000 -0.00003 -0.00003 2.07182 R16 2.07161 0.00001 0.00000 -0.00001 -0.00001 2.07160 R17 2.07105 0.00001 0.00000 0.00005 0.00005 2.07111 R18 2.07202 -0.00001 0.00000 -0.00004 -0.00004 2.07198 R19 2.07240 0.00002 0.00000 0.00008 0.00008 2.07247 R20 2.07109 -0.00001 0.00000 0.00003 0.00003 2.07113 R21 2.66211 -0.00002 0.00000 -0.00006 -0.00006 2.66205 R22 2.65784 0.00001 0.00000 0.00000 -0.00001 2.65783 R23 2.63629 0.00001 0.00000 0.00003 0.00003 2.63632 R24 2.05813 -0.00004 0.00000 -0.00006 -0.00006 2.05807 R25 2.63924 -0.00001 0.00000 -0.00002 -0.00002 2.63922 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63639 -0.00003 0.00000 -0.00008 -0.00008 2.63631 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63971 0.00003 0.00000 0.00009 0.00008 2.63980 R30 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R31 2.05517 0.00001 0.00000 0.00002 0.00002 2.05519 R32 2.07675 -0.00002 0.00000 0.00003 0.00004 2.07679 R33 2.07698 0.00003 -0.00001 0.00006 0.00005 2.07702 R34 2.05767 0.00008 0.00000 0.00006 0.00006 2.05773 A1 2.30274 -0.00018 -0.00008 -0.00007 -0.00015 2.30260 A2 2.00921 0.00009 0.00003 0.00015 0.00019 2.00939 A3 1.97106 0.00008 0.00004 -0.00004 0.00000 1.97106 A4 2.33941 -0.00027 -0.00004 -0.00054 -0.00058 2.33883 A5 1.99305 0.00009 0.00004 -0.00025 -0.00022 1.99283 A6 1.94977 0.00022 -0.00003 0.00084 0.00081 1.95059 A7 1.84312 0.00001 -0.00001 0.00003 0.00000 1.84313 A8 2.06133 0.00005 -0.00022 -0.00042 -0.00064 2.06069 A9 1.91443 -0.00013 0.00020 -0.00080 -0.00059 1.91384 A10 1.85268 0.00063 -0.00087 0.00021 -0.00067 1.85201 A11 1.83526 -0.00069 0.00096 0.00118 0.00213 1.83739 A12 1.93963 0.00006 0.00006 0.00008 0.00014 1.93977 A13 1.94664 0.00000 -0.00005 0.00016 0.00012 1.94676 A14 1.92048 -0.00001 -0.00004 -0.00007 -0.00011 1.92037 A15 1.96313 -0.00002 0.00009 -0.00022 -0.00013 1.96300 A16 1.87750 0.00001 0.00007 -0.00007 0.00000 1.87750 A17 1.88122 0.00000 -0.00001 0.00005 0.00003 1.88126 A18 1.87121 0.00002 -0.00006 0.00015 0.00009 1.87130 A19 1.91507 0.00000 -0.00001 -0.00044 -0.00045 1.91463 A20 1.92142 -0.00001 -0.00008 -0.00053 -0.00061 1.92081 A21 1.89455 0.00000 0.00003 0.00055 0.00058 1.89513 A22 1.90966 0.00000 0.00001 0.00068 0.00069 1.91035 A23 1.92821 -0.00001 0.00001 -0.00051 -0.00050 1.92771 A24 1.89481 0.00000 0.00003 0.00025 0.00029 1.89510 A25 1.94723 0.00003 -0.00002 0.00108 0.00106 1.94829 A26 1.91482 0.00001 -0.00002 -0.00014 -0.00016 1.91466 A27 1.96356 -0.00003 0.00003 -0.00109 -0.00106 1.96249 A28 1.87984 -0.00002 0.00000 -0.00046 -0.00046 1.87938 A29 1.88013 0.00000 -0.00001 0.00014 0.00013 1.88026 A30 1.87491 0.00000 0.00002 0.00048 0.00050 1.87541 A31 1.92594 -0.00001 0.00003 0.00013 0.00016 1.92610 A32 1.95278 0.00000 -0.00002 -0.00124 -0.00127 1.95151 A33 1.94933 -0.00001 -0.00003 0.00056 0.00053 1.94985 A34 1.87348 0.00000 0.00000 -0.00005 -0.00005 1.87342 A35 1.87914 0.00002 0.00001 0.00029 0.00030 1.87944 A36 1.87983 0.00000 0.00001 0.00035 0.00036 1.88019 A37 2.10128 0.00004 0.00000 0.00068 0.00068 2.10196 A38 2.13521 0.00000 -0.00001 -0.00059 -0.00060 2.13461 A39 2.04669 -0.00003 0.00001 -0.00009 -0.00008 2.04661 A40 2.12228 0.00002 0.00000 0.00008 0.00008 2.12236 A41 2.09191 -0.00002 0.00000 -0.00007 -0.00006 2.09185 A42 2.06899 0.00000 0.00000 -0.00001 -0.00002 2.06898 A43 2.09358 0.00001 0.00000 0.00000 0.00000 2.09358 A44 2.09398 0.00001 0.00000 0.00004 0.00004 2.09402 A45 2.09562 -0.00002 0.00000 -0.00004 -0.00004 2.09558 A46 2.08786 -0.00001 0.00000 -0.00005 -0.00005 2.08781 A47 2.09728 0.00001 0.00000 0.00002 0.00002 2.09730 A48 2.09805 0.00001 0.00000 0.00002 0.00002 2.09807 A49 2.09502 0.00000 0.00000 0.00004 0.00004 2.09506 A50 2.09561 -0.00001 0.00000 -0.00006 -0.00006 2.09555 A51 2.09256 0.00000 0.00000 0.00002 0.00002 2.09257 A52 2.12094 0.00002 0.00000 0.00002 0.00002 2.12095 A53 2.09055 -0.00001 0.00000 0.00007 0.00007 2.09061 A54 2.07170 -0.00001 0.00000 -0.00009 -0.00008 2.07162 A55 1.92226 0.00005 -0.00002 0.00066 0.00064 1.92290 A56 1.92668 0.00005 0.00003 -0.00026 -0.00022 1.92646 A57 1.99122 -0.00005 -0.00004 0.00001 -0.00003 1.99119 A58 1.85359 -0.00004 0.00002 -0.00040 -0.00038 1.85321 A59 1.88150 -0.00001 0.00000 -0.00005 -0.00005 1.88145 A60 1.88282 0.00000 0.00001 0.00000 0.00001 1.88283 D1 0.05607 -0.00059 0.00057 -0.00466 -0.00409 0.05198 D2 -3.13732 0.00037 -0.00036 -0.00333 -0.00369 -3.14101 D3 -3.10740 -0.00053 0.00045 -0.00186 -0.00141 -3.10881 D4 -0.01760 0.00043 -0.00049 -0.00053 -0.00101 -0.01862 D5 2.13248 0.00001 -0.00058 -0.00260 -0.00318 2.12930 D6 -2.10935 0.00002 -0.00055 -0.00284 -0.00339 -2.11274 D7 0.01409 0.00002 -0.00053 -0.00303 -0.00357 0.01052 D8 -0.98760 -0.00004 -0.00046 -0.00535 -0.00581 -0.99341 D9 1.05375 -0.00004 -0.00043 -0.00560 -0.00602 1.04773 D10 -3.10600 -0.00004 -0.00041 -0.00579 -0.00620 -3.11220 D11 2.18166 0.00185 0.00000 0.00000 0.00000 2.18166 D12 0.11412 0.00100 0.00127 -0.00003 0.00125 0.11537 D13 -2.13208 0.00100 0.00119 0.00101 0.00220 -2.12989 D14 -0.90908 0.00090 0.00092 -0.00129 -0.00037 -0.90945 D15 -2.97662 0.00006 0.00219 -0.00131 0.00088 -2.97574 D16 1.06037 0.00006 0.00210 -0.00028 0.00182 1.06219 D17 0.94036 0.00019 -0.00176 0.00101 -0.00075 0.93960 D18 3.02254 0.00020 -0.00173 0.00098 -0.00075 3.02179 D19 -1.17573 0.00021 -0.00177 0.00098 -0.00079 -1.17653 D20 -1.12214 -0.00033 -0.00093 0.00107 0.00014 -1.12199 D21 0.96004 -0.00032 -0.00090 0.00105 0.00015 0.96019 D22 3.04496 -0.00032 -0.00094 0.00105 0.00011 3.04506 D23 -3.10848 0.00010 -0.00160 -0.00046 -0.00206 -3.11054 D24 -1.02630 0.00012 -0.00158 -0.00048 -0.00206 -1.02836 D25 1.05862 0.00012 -0.00162 -0.00048 -0.00210 1.05652 D26 1.21037 0.00013 -0.00045 -0.00344 -0.00389 1.20648 D27 -0.89230 0.00013 -0.00042 -0.00367 -0.00408 -0.89638 D28 -2.96410 0.00013 -0.00043 -0.00399 -0.00442 -2.96852 D29 -3.09827 -0.00026 0.00009 -0.00317 -0.00308 -3.10135 D30 1.08224 -0.00026 0.00013 -0.00340 -0.00327 1.07898 D31 -0.98955 -0.00026 0.00011 -0.00372 -0.00361 -0.99316 D32 -1.10103 0.00013 -0.00038 -0.00225 -0.00263 -1.10366 D33 3.07948 0.00012 -0.00034 -0.00248 -0.00282 3.07666 D34 1.00769 0.00012 -0.00036 -0.00280 -0.00316 1.00453 D35 -3.06850 0.00000 0.00017 0.00206 0.00223 -3.06627 D36 -0.98674 0.00000 0.00015 0.00208 0.00222 -0.98452 D37 1.09928 -0.00001 0.00018 0.00188 0.00206 1.10133 D38 -0.95872 0.00000 0.00008 0.00156 0.00163 -0.95709 D39 1.12305 0.00000 0.00005 0.00157 0.00163 1.12467 D40 -3.07412 -0.00001 0.00008 0.00138 0.00146 -3.07266 D41 1.12643 0.00000 0.00013 0.00198 0.00211 1.12855 D42 -3.07499 0.00000 0.00011 0.00200 0.00211 -3.07288 D43 -0.98897 -0.00001 0.00014 0.00180 0.00194 -0.98703 D44 -3.08027 0.00001 -0.00032 0.00096 0.00063 -3.07964 D45 -0.99555 0.00001 -0.00032 0.00017 -0.00015 -0.99570 D46 1.11333 0.00000 -0.00034 0.00014 -0.00020 1.11313 D47 1.09699 0.00000 -0.00027 0.00140 0.00113 1.09812 D48 -3.10148 0.00000 -0.00027 0.00062 0.00035 -3.10113 D49 -0.99260 -0.00001 -0.00029 0.00059 0.00030 -0.99230 D50 -1.00863 0.00001 -0.00031 0.00146 0.00115 -1.00748 D51 1.07608 0.00001 -0.00031 0.00068 0.00037 1.07645 D52 -3.09822 0.00000 -0.00033 0.00065 0.00032 -3.09790 D53 1.08410 -0.00001 -0.00065 -0.04228 -0.04293 1.04117 D54 -2.05883 -0.00001 -0.00068 -0.04586 -0.04653 -2.10536 D55 -3.09850 -0.00001 -0.00064 -0.04278 -0.04342 3.14126 D56 0.04175 -0.00001 -0.00067 -0.04636 -0.04703 -0.00527 D57 -1.00440 -0.00001 -0.00060 -0.04210 -0.04269 -1.04710 D58 2.13585 -0.00001 -0.00062 -0.04568 -0.04630 2.08955 D59 3.14069 0.00000 -0.00003 -0.00301 -0.00304 3.13765 D60 0.00095 0.00000 -0.00003 -0.00372 -0.00376 -0.00281 D61 0.00037 0.00001 0.00000 0.00039 0.00039 0.00075 D62 -3.13937 0.00000 -0.00001 -0.00032 -0.00033 -3.13970 D63 -3.13918 0.00000 0.00003 0.00329 0.00332 -3.13586 D64 -0.00012 0.00000 0.00003 0.00376 0.00379 0.00367 D65 0.00112 0.00000 0.00001 -0.00018 -0.00017 0.00094 D66 3.14017 0.00000 0.00001 0.00029 0.00030 3.14047 D67 -0.00124 0.00000 -0.00001 -0.00006 -0.00007 -0.00131 D68 -3.14138 -0.00001 0.00000 -0.00058 -0.00059 3.14122 D69 3.13852 0.00001 0.00000 0.00064 0.00064 3.13916 D70 -0.00162 0.00000 0.00000 0.00012 0.00012 -0.00149 D71 0.00063 -0.00001 0.00002 -0.00049 -0.00047 0.00016 D72 -3.14062 0.00000 0.00000 -0.00040 -0.00040 -3.14103 D73 3.14077 0.00000 0.00001 0.00004 0.00005 3.14081 D74 -0.00049 0.00001 0.00000 0.00012 0.00012 -0.00037 D75 0.00083 0.00001 -0.00001 0.00069 0.00068 0.00151 D76 -3.14074 0.00000 -0.00001 -0.00005 -0.00006 -3.14080 D77 -3.14110 0.00000 0.00000 0.00061 0.00061 -3.14050 D78 0.00052 0.00000 0.00000 -0.00014 -0.00014 0.00038 D79 -0.00173 0.00000 0.00000 -0.00035 -0.00036 -0.00209 D80 -3.14081 -0.00001 0.00000 -0.00082 -0.00082 3.14155 D81 3.13984 0.00000 0.00000 0.00039 0.00039 3.14022 D82 0.00076 0.00000 0.00000 -0.00008 -0.00008 0.00067 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.143942 0.001800 NO RMS Displacement 0.028977 0.001200 NO Predicted change in Energy=-2.440160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079250 0.147335 -0.115573 2 6 0 0.877284 0.939788 0.618847 3 6 0 1.835616 0.695304 1.761363 4 1 0 2.801273 1.118692 1.434680 5 6 0 2.123328 -0.762718 2.166703 6 1 0 2.453922 -1.361072 1.309563 7 1 0 2.919896 -0.793031 2.918161 8 1 0 1.247887 -1.256829 2.602046 9 14 0 1.308587 1.750118 3.286921 10 6 0 -0.312150 1.080130 3.996251 11 1 0 -0.681205 1.703281 4.819349 12 1 0 -1.081341 1.070436 3.215228 13 1 0 -0.212429 0.055462 4.372134 14 6 0 1.073436 3.560684 2.775542 15 1 0 0.835230 4.176427 3.650935 16 1 0 1.980364 3.976667 2.320346 17 1 0 0.255549 3.675688 2.055101 18 6 0 2.686176 1.663457 4.586279 19 6 0 3.986258 2.110263 4.278759 20 6 0 5.017028 2.062033 5.217604 21 6 0 4.770737 1.563007 6.498563 22 6 0 3.491761 1.115121 6.829997 23 6 0 2.466057 1.165256 5.882998 24 1 0 1.477398 0.810368 6.164758 25 1 0 3.291812 0.725910 7.825375 26 1 0 5.571252 1.524326 7.233006 27 1 0 6.010935 2.413698 4.951754 28 1 0 4.203264 2.505870 3.287547 29 6 0 -0.217328 -1.326800 -0.042520 30 1 0 -1.295031 -1.490091 0.097716 31 1 0 0.046092 -1.817606 -0.990027 32 1 0 0.305132 -1.846011 0.759458 33 1 0 -0.476259 0.654335 -0.906975 34 1 0 0.874803 1.987145 0.309573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343210 0.000000 3 C 2.628304 1.511130 0.000000 4 H 3.279669 2.097456 1.103844 0.000000 5 C 3.196128 2.616679 1.540424 2.129593 0.000000 6 H 3.153628 2.873470 2.194335 2.507097 1.096361 7 H 4.261116 3.530124 2.174624 2.422700 1.095505 8 H 3.274575 2.982541 2.205220 3.069015 1.095476 9 Si 3.956911 2.821572 1.928138 2.461221 2.869326 10 C 4.234430 3.583477 3.123414 4.031939 3.560181 11 H 5.229982 4.544890 4.086769 4.891358 4.580730 12 H 3.646001 3.254915 3.280714 4.271694 3.837937 13 H 4.498115 4.007077 3.379351 4.340679 3.314982 14 C 4.582347 3.399839 3.133669 3.278210 4.490519 15 H 5.567016 4.435217 4.085274 4.257564 5.315758 16 H 4.920540 3.651645 3.331779 3.102630 4.744029 17 H 4.146346 3.151909 3.386086 3.661129 4.816690 18 C 5.585884 4.419988 3.104983 3.200405 3.472387 19 C 6.199029 4.942741 3.600647 3.236695 4.023097 20 C 7.516016 6.288520 4.892334 4.484415 5.065641 21 C 8.231705 7.079437 5.639938 5.451524 5.584154 22 C 7.798897 6.741262 5.348842 5.439323 5.210106 23 C 6.535738 5.503300 4.195972 4.461174 4.200642 24 H 6.468152 5.579786 4.419440 4.921519 4.344683 25 H 8.585683 7.603271 6.236480 6.421517 5.966736 26 H 9.276842 8.131550 6.676910 6.438781 6.541114 27 H 8.123983 6.877562 5.528541 4.934448 5.741047 28 H 5.843920 4.542765 3.348603 2.706097 4.033124 29 C 1.505447 2.602500 3.399629 4.156260 3.267648 30 H 2.148326 3.300733 4.164687 5.037154 4.061398 31 H 2.150991 3.298876 4.133674 4.700220 3.923345 32 H 2.188637 2.847421 3.131210 3.933969 2.541594 33 H 1.091767 2.059538 3.530789 4.054774 4.267714 34 H 2.049037 1.092068 2.167881 2.394027 3.545348 6 7 8 9 10 6 H 0.000000 7 H 1.768443 0.000000 8 H 1.770847 1.763704 0.000000 9 Si 3.860212 3.033135 3.084552 0.000000 10 C 4.563870 3.888076 3.136701 1.891777 0.000000 11 H 5.615859 4.776402 4.171340 2.511931 1.096362 12 H 4.694877 4.423873 3.349246 2.485731 1.096242 13 H 4.300620 3.556043 2.643452 2.522506 1.095982 14 C 5.317755 4.731236 4.823792 1.896037 3.092431 15 H 6.226241 5.438594 5.548938 2.498709 3.320057 16 H 5.453200 4.897971 5.292008 2.518546 4.056379 17 H 5.545955 5.273810 5.060989 2.516762 3.290482 18 C 4.465264 2.978519 3.812338 1.895678 3.111006 19 C 4.818127 3.378975 4.652672 2.878085 4.429142 20 C 5.793095 4.223362 5.662368 4.192537 5.554816 21 C 6.390899 4.668597 5.961945 4.726113 5.685989 22 C 6.138716 4.389821 5.341974 4.209853 4.743530 23 C 5.224824 3.582054 4.256181 2.901968 3.359389 24 H 5.407557 3.897702 4.125396 3.032091 2.824478 25 H 6.892993 5.150364 5.949121 5.057642 5.270313 26 H 7.289063 5.569354 6.918966 5.813165 6.729658 27 H 6.337727 4.896236 6.456045 5.032304 6.532441 28 H 4.682506 3.558964 4.833432 2.991708 4.787897 29 C 2.994140 4.346575 3.024149 4.783410 4.702550 30 H 3.942063 5.119220 3.576662 5.239160 4.771862 31 H 3.360681 4.958068 3.829069 5.710939 5.778250 32 H 2.270480 3.550459 2.151988 4.508562 4.406831 33 H 4.190568 5.316051 4.351833 4.687768 4.924415 34 H 3.834599 4.326260 3.989736 3.018104 3.977830 11 12 13 14 15 11 H 0.000000 12 H 1.770256 0.000000 13 H 1.770610 1.767374 0.000000 14 C 3.271980 3.322307 4.060682 0.000000 15 H 3.127493 3.675631 4.312780 1.096445 0.000000 16 H 4.300843 4.315209 4.939031 1.096706 1.766834 17 H 3.522636 3.149684 4.323619 1.095993 1.770157 18 C 3.375672 4.052855 3.321659 3.078826 3.258203 19 C 4.716257 5.281373 4.675458 3.584400 3.819971 20 C 5.723388 6.494835 5.664660 4.874582 4.940906 21 C 5.706409 6.728278 5.623730 5.614413 5.516083 22 C 4.669291 5.829392 4.570010 5.316736 5.151232 23 C 3.365424 4.439597 3.269349 4.163382 4.087646 24 H 2.695735 3.913375 2.576606 4.383401 4.249946 25 H 5.077037 6.363695 4.965287 6.201447 5.947000 26 H 6.704549 7.784956 6.617636 6.651773 6.503443 27 H 6.731044 7.424301 6.680381 5.516373 5.620255 28 H 5.181563 5.476564 5.165189 3.342246 3.777097 29 C 5.747551 4.135961 4.625996 5.787491 6.710811 30 H 5.733081 4.039906 4.672409 6.187949 7.019458 31 H 6.831870 5.224563 5.685770 6.645371 7.621659 32 H 5.482066 4.056941 4.115203 5.821275 6.701597 33 H 5.825210 4.187102 5.319515 4.940582 5.907595 34 H 4.779102 3.620730 4.627946 2.931977 3.994899 16 17 18 19 20 16 H 0.000000 17 H 1.770856 0.000000 18 C 3.314146 4.045230 0.000000 19 C 3.367857 4.616645 1.408694 0.000000 20 C 4.613162 5.939444 2.447510 1.395078 0.000000 21 C 5.573996 6.677926 2.830603 2.417110 1.396618 22 C 5.550651 6.311039 2.446204 2.782742 2.413067 23 C 4.564254 5.083445 1.406462 2.403670 2.784674 24 H 5.005789 5.156768 2.163447 3.397219 3.872047 25 H 6.526305 7.156545 3.426008 3.870035 3.400303 26 H 6.560692 7.726303 3.917676 3.403395 2.158271 27 H 5.060897 6.565644 3.427894 2.155066 1.087288 28 H 2.835490 4.297889 2.167468 1.089081 2.141104 29 C 6.208038 5.445045 6.228784 6.939524 8.157915 30 H 6.749350 5.737676 6.778057 7.637780 8.869776 31 H 6.947918 6.284342 7.083998 7.662452 8.848530 32 H 6.256704 5.671888 5.712293 6.448897 7.572968 33 H 5.242946 4.293951 6.418345 6.994686 8.346753 34 H 3.037049 2.506297 4.655756 5.044874 6.422804 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418403 1.396921 0.000000 24 H 3.394698 2.143146 1.087558 0.000000 25 H 2.156011 1.087309 2.155858 2.461073 0.000000 26 H 1.087072 2.157347 3.404950 4.290749 2.486808 27 H 2.157402 3.400050 3.871947 4.959335 4.301157 28 H 3.394354 3.871611 3.398749 4.310849 4.958919 29 C 8.718803 8.182408 6.965821 6.780109 8.856153 30 H 9.331976 8.661646 7.393655 7.056024 9.255619 31 H 9.477857 9.034727 7.873510 7.755374 9.732187 32 H 8.031211 7.468223 6.323605 6.135782 8.090872 33 H 9.121329 8.707367 7.417681 7.338292 9.510910 34 H 7.325421 7.079889 5.854115 6.002593 7.994994 26 27 28 29 30 26 H 0.000000 27 H 2.487652 0.000000 28 H 4.289692 2.458812 0.000000 29 C 9.724703 8.816198 6.732038 0.000000 30 H 10.351082 9.600958 7.508260 1.098987 0.000000 31 H 10.455341 9.422741 7.366964 1.099113 1.757573 32 H 8.999889 8.262969 6.365967 1.088905 1.767796 33 H 10.177846 8.916487 6.551346 2.176975 2.505664 34 H 8.378828 6.936256 4.496227 3.506986 4.104173 31 32 33 34 31 H 0.000000 32 H 1.768787 0.000000 33 H 2.527892 3.104722 0.000000 34 H 4.105101 3.901283 2.254271 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1583557 0.3142875 0.3038050 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9214862002 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001155 0.001288 0.000374 Rot= 1.000000 0.000121 0.000149 0.000377 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) = -796.935374684 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 -0.002030070 0.000344095 0.001803917 2 6 0.003172450 -0.000170134 -0.002672721 3 6 -0.000560316 -0.002368964 -0.000059781 4 1 -0.000604381 0.002172353 0.000960711 5 6 0.000013339 -0.000037802 0.000007881 6 1 0.000004499 0.000013600 -0.000003971 7 1 -0.000003740 0.000014441 0.000011360 8 1 0.000003189 0.000005693 0.000000628 9 14 0.000005037 -0.000003821 -0.000025754 10 6 0.000008921 0.000018058 0.000001683 11 1 -0.000008459 -0.000009581 0.000000233 12 1 -0.000013168 -0.000006438 0.000007696 13 1 0.000015679 -0.000000101 -0.000004040 14 6 -0.000016233 0.000002658 -0.000000238 15 1 -0.000001543 0.000001049 -0.000001412 16 1 -0.000005739 0.000003917 -0.000012270 17 1 -0.000000233 -0.000000879 0.000008762 18 6 0.000014986 0.000010268 -0.000032473 19 6 0.000008551 0.000013926 0.000006227 20 6 -0.000005967 0.000004183 -0.000001973 21 6 0.000004366 0.000003351 0.000006209 22 6 -0.000004923 0.000000731 0.000000493 23 6 0.000006938 0.000014228 0.000002593 24 1 -0.000009694 -0.000018358 -0.000009270 25 1 -0.000000872 0.000000238 -0.000002493 26 1 0.000000400 0.000006371 -0.000001864 27 1 0.000001739 0.000002096 0.000003273 28 1 -0.000006155 -0.000023139 0.000036598 29 6 0.000006764 0.000053338 -0.000025869 30 1 0.000012980 -0.000012417 0.000004866 31 1 -0.000000279 -0.000015323 -0.000008710 32 1 -0.000003677 -0.000009317 0.000014259 33 1 0.000003888 0.000008574 -0.000003208 34 1 -0.000008276 -0.000016894 -0.000011342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172450 RMS 0.000599687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923352 RMS 0.000232930 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= -1.86D-06 DEPred=-2.44D-06 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.2495D+00 3.3525D-01 Trust test= 7.61D-01 RLast= 1.12D-01 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00025 0.00109 0.00113 0.00126 0.00178 Eigenvalues --- 0.00457 0.01299 0.01353 0.01892 0.02017 Eigenvalues --- 0.02079 0.02135 0.02147 0.02228 0.02245 Eigenvalues --- 0.02304 0.02464 0.02521 0.02882 0.02965 Eigenvalues --- 0.03154 0.03478 0.04138 0.04685 0.05060 Eigenvalues --- 0.05198 0.05243 0.05492 0.05567 0.05618 Eigenvalues --- 0.06965 0.07004 0.08493 0.09568 0.11989 Eigenvalues --- 0.12356 0.13093 0.13544 0.13852 0.14664 Eigenvalues --- 0.14960 0.15530 0.15606 0.15952 0.15979 Eigenvalues --- 0.16005 0.16010 0.16025 0.16095 0.16174 Eigenvalues --- 0.16248 0.16425 0.16629 0.16892 0.17318 Eigenvalues --- 0.18400 0.18633 0.19664 0.19814 0.20089 Eigenvalues --- 0.20371 0.21983 0.22011 0.23290 0.28647 Eigenvalues --- 0.31012 0.33273 0.33746 0.33826 0.33874 Eigenvalues --- 0.34027 0.34051 0.34087 0.34110 0.34134 Eigenvalues --- 0.34263 0.34289 0.34510 0.34627 0.34720 Eigenvalues --- 0.34773 0.34926 0.35086 0.35127 0.35129 Eigenvalues --- 0.35153 0.35160 0.41332 0.41396 0.43892 Eigenvalues --- 0.45562 0.45777 0.46209 0.46447 0.63011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.01407803D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77570 0.22430 Iteration 1 RMS(Cart)= 0.01232075 RMS(Int)= 0.00005410 Iteration 2 RMS(Cart)= 0.00008971 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 2.53830 0.00000 0.00003 -0.00005 -0.00002 2.53828 R2 2.84488 -0.00003 0.00009 -0.00016 -0.00007 2.84481 R3 2.06314 0.00001 -0.00001 0.00002 0.00002 2.06316 R4 2.85562 -0.00001 -0.00001 -0.00007 -0.00008 2.85554 R5 2.06371 -0.00001 0.00002 -0.00004 -0.00002 2.06369 R6 2.08596 0.00002 -0.00001 0.00006 0.00004 2.08601 R7 2.91098 0.00001 -0.00005 0.00006 0.00001 2.91099 R8 3.64365 -0.00001 0.00006 -0.00008 -0.00002 3.64363 R9 2.07182 0.00000 0.00001 -0.00002 0.00000 2.07182 R10 2.07020 0.00000 0.00001 0.00002 0.00003 2.07023 R11 2.07015 0.00000 0.00000 -0.00001 -0.00001 2.07014 R12 3.57494 0.00000 0.00003 0.00005 0.00007 3.57501 R13 3.58299 0.00001 -0.00003 0.00003 0.00000 3.58299 R14 3.58231 0.00002 -0.00001 0.00006 0.00004 3.58236 R15 2.07182 0.00000 0.00001 -0.00002 -0.00002 2.07181 R16 2.07160 0.00000 0.00000 0.00001 0.00001 2.07161 R17 2.07111 0.00000 -0.00001 0.00002 0.00000 2.07111 R18 2.07198 0.00000 0.00001 -0.00003 -0.00002 2.07196 R19 2.07247 0.00000 -0.00002 0.00003 0.00001 2.07249 R20 2.07113 -0.00001 -0.00001 0.00000 -0.00001 2.07112 R21 2.66205 0.00000 0.00001 -0.00006 -0.00005 2.66200 R22 2.65783 0.00000 0.00000 0.00006 0.00006 2.65789 R23 2.63632 0.00000 -0.00001 0.00003 0.00002 2.63634 R24 2.05807 -0.00004 0.00001 -0.00012 -0.00011 2.05795 R25 2.63922 0.00000 0.00000 -0.00003 -0.00002 2.63920 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63631 0.00000 0.00002 0.00000 0.00002 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63980 0.00000 -0.00002 -0.00001 -0.00003 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05519 0.00001 0.00000 0.00001 0.00001 2.05520 R32 2.07679 -0.00001 -0.00001 -0.00001 -0.00001 2.07677 R33 2.07702 0.00001 -0.00001 0.00003 0.00002 2.07704 R34 2.05773 0.00001 -0.00001 0.00005 0.00003 2.05776 A1 2.30260 0.00002 0.00003 -0.00002 0.00001 2.30261 A2 2.00939 -0.00002 -0.00004 0.00001 -0.00003 2.00936 A3 1.97106 0.00000 0.00000 0.00003 0.00003 1.97109 A4 2.33883 0.00002 0.00013 -0.00022 -0.00009 2.33874 A5 1.99283 0.00001 0.00005 -0.00007 -0.00002 1.99281 A6 1.95059 0.00000 -0.00018 0.00030 0.00012 1.95070 A7 1.84313 -0.00003 0.00000 0.00010 0.00010 1.84323 A8 2.06069 0.00021 0.00014 -0.00010 0.00004 2.06073 A9 1.91384 -0.00022 0.00013 0.00028 0.00041 1.91425 A10 1.85201 0.00063 0.00015 -0.00020 -0.00005 1.85196 A11 1.83739 -0.00068 -0.00048 0.00001 -0.00046 1.83693 A12 1.93977 0.00000 -0.00003 -0.00009 -0.00012 1.93965 A13 1.94676 -0.00001 -0.00003 -0.00001 -0.00003 1.94672 A14 1.92037 -0.00002 0.00002 -0.00004 -0.00002 1.92035 A15 1.96300 0.00000 0.00003 -0.00008 -0.00005 1.96296 A16 1.87750 0.00002 0.00000 0.00007 0.00007 1.87757 A17 1.88126 0.00001 -0.00001 0.00005 0.00004 1.88130 A18 1.87130 0.00000 -0.00002 0.00002 0.00000 1.87130 A19 1.91463 0.00000 0.00010 0.00013 0.00023 1.91486 A20 1.92081 0.00001 0.00014 -0.00001 0.00012 1.92093 A21 1.89513 0.00000 -0.00013 0.00004 -0.00009 1.89504 A22 1.91035 0.00000 -0.00016 -0.00015 -0.00030 1.91005 A23 1.92771 -0.00003 0.00011 -0.00030 -0.00019 1.92752 A24 1.89510 0.00002 -0.00006 0.00030 0.00024 1.89534 A25 1.94829 0.00002 -0.00024 -0.00009 -0.00033 1.94796 A26 1.91466 0.00002 0.00004 0.00021 0.00025 1.91490 A27 1.96249 -0.00003 0.00024 0.00001 0.00024 1.96274 A28 1.87938 -0.00001 0.00010 0.00002 0.00012 1.87951 A29 1.88026 0.00000 -0.00003 -0.00003 -0.00006 1.88019 A30 1.87541 0.00000 -0.00011 -0.00012 -0.00023 1.87518 A31 1.92610 0.00000 -0.00004 0.00019 0.00016 1.92626 A32 1.95151 0.00001 0.00028 0.00028 0.00057 1.95208 A33 1.94985 0.00000 -0.00012 -0.00039 -0.00051 1.94934 A34 1.87342 0.00000 0.00001 0.00010 0.00011 1.87354 A35 1.87944 0.00000 -0.00007 0.00004 -0.00002 1.87941 A36 1.88019 0.00000 -0.00008 -0.00023 -0.00031 1.87988 A37 2.10196 0.00009 -0.00015 0.00045 0.00029 2.10226 A38 2.13461 -0.00007 0.00014 -0.00034 -0.00020 2.13440 A39 2.04661 -0.00002 0.00002 -0.00011 -0.00009 2.04652 A40 2.12236 0.00001 -0.00002 0.00005 0.00003 2.12239 A41 2.09185 0.00000 0.00001 -0.00004 -0.00002 2.09182 A42 2.06898 -0.00001 0.00000 -0.00002 -0.00001 2.06897 A43 2.09358 0.00000 0.00000 0.00004 0.00004 2.09362 A44 2.09402 0.00000 -0.00001 0.00000 -0.00001 2.09401 A45 2.09558 -0.00001 0.00001 -0.00003 -0.00003 2.09556 A46 2.08781 -0.00001 0.00001 -0.00005 -0.00004 2.08777 A47 2.09730 0.00000 -0.00001 0.00002 0.00002 2.09732 A48 2.09807 0.00001 -0.00001 0.00003 0.00003 2.09810 A49 2.09506 0.00000 -0.00001 0.00000 -0.00001 2.09505 A50 2.09555 0.00000 0.00001 0.00000 0.00001 2.09556 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12095 0.00002 0.00000 0.00007 0.00007 2.12102 A53 2.09061 -0.00002 -0.00002 -0.00007 -0.00009 2.09053 A54 2.07162 0.00000 0.00002 0.00000 0.00002 2.07164 A55 1.92290 0.00001 -0.00014 0.00027 0.00013 1.92303 A56 1.92646 0.00001 0.00005 -0.00005 0.00000 1.92646 A57 1.99119 0.00000 0.00001 -0.00002 -0.00001 1.99118 A58 1.85321 -0.00001 0.00008 -0.00013 -0.00004 1.85317 A59 1.88145 -0.00001 0.00001 -0.00009 -0.00008 1.88137 A60 1.88283 0.00000 0.00000 0.00000 0.00000 1.88283 D1 0.05198 -0.00050 0.00092 -0.00144 -0.00052 0.05146 D2 -3.14101 0.00049 0.00083 -0.00132 -0.00050 -3.14151 D3 -3.10881 -0.00050 0.00032 -0.00049 -0.00017 -3.10898 D4 -0.01862 0.00050 0.00023 -0.00037 -0.00014 -0.01876 D5 2.12930 0.00000 0.00071 -0.00173 -0.00102 2.12828 D6 -2.11274 0.00000 0.00076 -0.00176 -0.00100 -2.11374 D7 0.01052 0.00001 0.00080 -0.00181 -0.00101 0.00951 D8 -0.99341 -0.00001 0.00130 -0.00267 -0.00137 -0.99478 D9 1.04773 0.00000 0.00135 -0.00269 -0.00134 1.04638 D10 -3.11220 0.00000 0.00139 -0.00275 -0.00136 -3.11356 D11 2.18166 0.00192 0.00000 0.00000 0.00000 2.18166 D12 0.11537 0.00100 -0.00028 0.00025 -0.00003 0.11534 D13 -2.12989 0.00102 -0.00049 0.00020 -0.00029 -2.13018 D14 -0.90945 0.00095 0.00008 -0.00011 -0.00002 -0.90947 D15 -2.97574 0.00003 -0.00020 0.00014 -0.00005 -2.97579 D16 1.06219 0.00005 -0.00041 0.00009 -0.00032 1.06187 D17 0.93960 0.00024 0.00017 0.00061 0.00078 0.94038 D18 3.02179 0.00024 0.00017 0.00066 0.00083 3.02261 D19 -1.17653 0.00023 0.00018 0.00061 0.00078 -1.17574 D20 -1.12199 -0.00034 -0.00003 0.00069 0.00066 -1.12133 D21 0.96019 -0.00034 -0.00003 0.00074 0.00071 0.96090 D22 3.04506 -0.00034 -0.00002 0.00069 0.00067 3.04573 D23 -3.11054 0.00011 0.00046 0.00083 0.00130 -3.10924 D24 -1.02836 0.00012 0.00046 0.00088 0.00135 -1.02701 D25 1.05652 0.00011 0.00047 0.00083 0.00131 1.05782 D26 1.20648 0.00020 0.00087 0.00003 0.00091 1.20738 D27 -0.89638 0.00020 0.00092 0.00014 0.00106 -0.89532 D28 -2.96852 0.00017 0.00099 -0.00024 0.00076 -2.96776 D29 -3.10135 -0.00027 0.00069 0.00029 0.00098 -3.10037 D30 1.07898 -0.00027 0.00073 0.00040 0.00113 1.08011 D31 -0.99316 -0.00030 0.00081 0.00002 0.00083 -0.99233 D32 -1.10366 0.00010 0.00059 0.00001 0.00060 -1.10306 D33 3.07666 0.00010 0.00063 0.00012 0.00075 3.07742 D34 1.00453 0.00007 0.00071 -0.00026 0.00045 1.00498 D35 -3.06627 -0.00001 -0.00050 -0.00308 -0.00358 -3.06986 D36 -0.98452 0.00000 -0.00050 -0.00298 -0.00347 -0.98799 D37 1.10133 0.00000 -0.00046 -0.00298 -0.00344 1.09789 D38 -0.95709 -0.00001 -0.00037 -0.00311 -0.00348 -0.96056 D39 1.12467 0.00000 -0.00036 -0.00300 -0.00337 1.12130 D40 -3.07266 0.00000 -0.00033 -0.00301 -0.00334 -3.07600 D41 1.12855 0.00000 -0.00047 -0.00302 -0.00349 1.12505 D42 -3.07288 0.00001 -0.00047 -0.00291 -0.00338 -3.07626 D43 -0.98703 0.00001 -0.00044 -0.00292 -0.00335 -0.99038 D44 -3.07964 -0.00001 -0.00014 0.00236 0.00222 -3.07742 D45 -0.99570 0.00000 0.00003 0.00280 0.00284 -0.99287 D46 1.11313 0.00000 0.00004 0.00243 0.00248 1.11560 D47 1.09812 -0.00001 -0.00025 0.00230 0.00205 1.10016 D48 -3.10113 0.00000 -0.00008 0.00274 0.00267 -3.09847 D49 -0.99230 0.00000 -0.00007 0.00237 0.00230 -0.99000 D50 -1.00748 0.00001 -0.00026 0.00257 0.00232 -1.00516 D51 1.07645 0.00002 -0.00008 0.00302 0.00294 1.07939 D52 -3.09790 0.00002 -0.00007 0.00265 0.00258 -3.09532 D53 1.04117 0.00002 0.00963 0.00879 0.01842 1.05959 D54 -2.10536 0.00002 0.01044 0.00965 0.02009 -2.08527 D55 3.14126 0.00000 0.00974 0.00879 0.01853 -3.12339 D56 -0.00527 0.00000 0.01055 0.00965 0.02020 0.01492 D57 -1.04710 0.00000 0.00958 0.00862 0.01819 -1.02891 D58 2.08955 0.00000 0.01038 0.00947 0.01986 2.10941 D59 3.13765 0.00000 0.00068 0.00062 0.00130 3.13895 D60 -0.00281 0.00000 0.00084 0.00046 0.00130 -0.00151 D61 0.00075 0.00000 -0.00009 -0.00019 -0.00028 0.00047 D62 -3.13970 -0.00001 0.00007 -0.00036 -0.00028 -3.13998 D63 -3.13586 0.00000 -0.00074 -0.00069 -0.00144 -3.13730 D64 0.00367 0.00001 -0.00085 -0.00042 -0.00127 0.00240 D65 0.00094 0.00000 0.00004 0.00014 0.00018 0.00112 D66 3.14047 0.00001 -0.00007 0.00042 0.00035 3.14082 D67 -0.00131 0.00000 0.00002 0.00012 0.00014 -0.00117 D68 3.14122 0.00000 0.00013 0.00000 0.00013 3.14135 D69 3.13916 0.00000 -0.00014 0.00028 0.00014 3.13930 D70 -0.00149 0.00000 -0.00003 0.00016 0.00013 -0.00136 D71 0.00016 0.00000 0.00011 0.00001 0.00012 0.00027 D72 -3.14103 0.00000 0.00009 -0.00001 0.00008 -3.14094 D73 3.14081 0.00000 -0.00001 0.00013 0.00012 3.14094 D74 -0.00037 0.00000 -0.00003 0.00012 0.00009 -0.00028 D75 0.00151 0.00000 -0.00015 -0.00006 -0.00022 0.00129 D76 -3.14080 -0.00001 0.00001 -0.00011 -0.00010 -3.14090 D77 -3.14050 0.00000 -0.00014 -0.00005 -0.00019 -3.14068 D78 0.00038 0.00000 0.00003 -0.00010 -0.00007 0.00032 D79 -0.00209 0.00000 0.00008 -0.00001 0.00007 -0.00202 D80 3.14155 -0.00001 0.00018 -0.00029 -0.00010 3.14145 D81 3.14022 0.00000 -0.00009 0.00004 -0.00005 3.14017 D82 0.00067 -0.00001 0.00002 -0.00024 -0.00022 0.00045 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.061377 0.001800 NO RMS Displacement 0.012322 0.001200 NO Predicted change in Energy=-4.884568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079782 0.144505 -0.115215 2 6 0 0.878962 0.936649 0.618275 3 6 0 1.835236 0.692302 1.762485 4 1 0 2.802463 1.112377 1.436091 5 6 0 2.118636 -0.765514 2.171612 6 1 0 2.449440 -1.366533 1.316423 7 1 0 2.913647 -0.796060 2.924730 8 1 0 1.241132 -1.256499 2.606329 9 14 0 1.310059 1.752119 3.285195 10 6 0 -0.312465 1.087878 3.995942 11 1 0 -0.678034 1.712252 4.819658 12 1 0 -1.082657 1.081212 3.215864 13 1 0 -0.216413 0.062727 4.371467 14 6 0 1.078871 3.561930 2.769359 15 1 0 0.843967 4.180812 3.643414 16 1 0 1.985589 3.974574 2.310704 17 1 0 0.259696 3.676696 2.050353 18 6 0 2.686982 1.665272 4.585282 19 6 0 3.982888 2.128556 4.284706 20 6 0 5.013186 2.078991 5.224017 21 6 0 4.770680 1.561797 6.498462 22 6 0 3.495924 1.097049 6.822907 23 6 0 2.470684 1.148791 5.875512 24 1 0 1.485365 0.780469 6.151697 25 1 0 3.298894 0.693538 7.813159 26 1 0 5.570823 1.522096 7.233254 27 1 0 6.003802 2.443759 4.963592 28 1 0 4.196942 2.538350 3.298694 29 6 0 -0.220225 -1.328760 -0.039395 30 1 0 -1.298263 -1.489409 0.101255 31 1 0 0.041973 -1.821946 -0.986016 32 1 0 0.301109 -1.847697 0.763517 33 1 0 -0.473592 0.651104 -0.908380 34 1 0 0.879502 1.983259 0.306510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343201 0.000000 3 C 2.628205 1.511087 0.000000 4 H 3.279683 2.097513 1.103867 0.000000 5 C 3.196035 2.616678 1.540431 2.129574 0.000000 6 H 3.154061 2.873754 2.194315 2.506779 1.096360 7 H 4.261070 3.530150 2.174627 2.422919 1.095519 8 H 3.273889 2.982184 2.205189 3.069004 1.095471 9 Si 3.957373 2.821932 1.928126 2.460838 2.869206 10 C 4.236204 3.584830 3.123689 4.031900 3.559985 11 H 5.233077 4.547243 4.086947 4.891036 4.579610 12 H 3.650312 3.258269 3.282935 4.273490 3.840460 13 H 4.497192 4.006249 3.378227 4.339563 3.313276 14 C 4.582330 3.399887 3.133792 3.278519 4.490566 15 H 5.568039 4.435909 4.085366 4.257144 5.315743 16 H 4.917989 3.649374 3.331136 3.102323 4.743995 17 H 4.147099 3.153125 3.387005 3.663156 4.817010 18 C 5.586135 4.420065 3.104888 3.199442 3.472397 19 C 6.207254 4.949517 3.610655 3.246633 4.039337 20 C 7.522507 6.293617 4.899436 4.491104 5.078071 21 C 8.231280 7.079045 5.639356 5.450087 5.583131 22 C 7.791977 6.735850 5.341308 5.431289 5.196211 23 C 6.527926 5.497010 4.186785 4.451950 4.184182 24 H 6.454014 5.568741 4.404017 4.907326 4.316500 25 H 8.574569 7.594835 6.225187 6.410059 5.945493 26 H 9.276275 8.131067 6.676262 6.437296 6.539952 27 H 8.134794 6.886011 5.540003 4.946151 5.760998 28 H 5.859716 4.556214 3.368306 2.728966 4.062657 29 C 1.505411 2.602464 3.399468 4.156062 3.267425 30 H 2.148381 3.300511 4.163936 5.036570 4.060246 31 H 2.150966 3.299113 4.134186 4.700762 3.924180 32 H 2.188612 2.847383 3.130987 3.933340 2.541113 33 H 1.091776 2.059517 3.530708 4.054855 4.267645 34 H 2.049005 1.092058 2.167916 2.394195 3.545393 6 7 8 9 10 6 H 0.000000 7 H 1.768497 0.000000 8 H 1.770868 1.763714 0.000000 9 Si 3.860084 3.032267 3.085028 0.000000 10 C 4.564218 3.886453 3.137005 1.891815 0.000000 11 H 5.615396 4.773106 4.170792 2.511709 1.096353 12 H 4.698409 4.424856 3.352078 2.485963 1.096249 13 H 4.299169 3.553566 2.642065 2.522727 1.095984 14 C 5.317823 4.731027 4.823916 1.896035 3.092128 15 H 6.226193 5.437769 5.549562 2.498822 3.320821 16 H 5.452631 4.898701 5.292045 2.518984 4.056365 17 H 5.546872 5.273853 5.060508 2.516365 3.288565 18 C 4.464719 2.977745 3.813592 1.895701 3.110850 19 C 4.835061 3.397968 4.668272 2.878322 4.429046 20 C 5.806352 4.238006 5.675048 4.192734 5.554550 21 C 6.388803 4.666864 5.962315 4.726225 5.685558 22 C 6.122560 4.372492 5.329428 4.209813 4.742957 23 C 5.206976 3.561709 4.240846 2.901861 3.358930 24 H 5.377633 3.865067 4.096160 3.031776 2.823822 25 H 6.868264 5.124846 5.928584 5.057520 5.269588 26 H 7.286707 5.567567 6.919194 5.813276 6.729175 27 H 6.360319 4.919598 6.475463 5.032554 6.532227 28 H 4.715005 3.592350 4.859738 2.992061 4.787982 29 C 2.994458 4.346373 3.023349 4.783982 4.704529 30 H 3.941701 5.117903 3.574657 5.239115 4.773133 31 H 3.362220 4.959122 3.829184 5.711850 5.780364 32 H 2.269922 3.549949 2.151538 4.509492 4.409382 33 H 4.191028 5.316051 4.351138 4.688253 4.926369 34 H 3.834806 4.326365 3.989483 3.018505 3.979247 11 12 13 14 15 11 H 0.000000 12 H 1.770335 0.000000 13 H 1.770566 1.767232 0.000000 14 C 3.272881 3.320471 4.060657 0.000000 15 H 3.129509 3.674534 4.314290 1.096434 0.000000 16 H 4.302074 4.313350 4.939444 1.096712 1.766904 17 H 3.522418 3.145928 4.321460 1.095987 1.770127 18 C 3.373495 4.052975 3.323187 3.079108 3.257569 19 C 4.709954 5.281959 4.680737 3.575493 3.804712 20 C 5.717340 6.495193 5.669291 4.868602 4.929335 21 C 5.703464 6.728147 5.625160 5.615710 5.516304 22 C 4.670482 5.828757 4.567365 5.324381 5.162523 23 C 3.368492 4.438978 3.265299 4.172358 4.101417 24 H 2.706074 3.912070 2.565233 4.397951 4.273781 25 H 5.080824 6.362656 4.959894 6.212575 5.964437 26 H 6.701478 7.784766 6.619039 6.653188 6.503759 27 H 6.723299 7.424890 6.686629 5.506352 5.602153 28 H 5.173119 5.477616 5.172741 3.324196 3.749527 29 C 5.750455 4.141071 4.625143 5.787538 6.712002 30 H 5.735734 4.044177 4.670571 6.187533 7.020502 31 H 6.834824 5.229619 5.685189 6.645609 7.622856 32 H 5.484910 4.062921 4.115198 5.821716 6.703091 33 H 5.829087 4.191103 5.318750 4.940528 5.908776 34 H 4.782037 3.623272 4.627456 2.932163 3.995677 16 17 18 19 20 16 H 0.000000 17 H 1.770655 0.000000 18 C 3.316404 4.045171 0.000000 19 C 3.360606 4.609905 1.408669 0.000000 20 C 4.609444 5.934683 2.447523 1.395090 0.000000 21 C 5.578131 6.678880 2.830682 2.417136 1.396605 22 C 5.560687 6.317042 2.446269 2.782733 2.413036 23 C 4.574738 5.090246 1.406496 2.403614 2.784606 24 H 5.020534 5.168308 2.163427 3.397147 3.871985 25 H 6.539647 7.165604 3.426061 3.870026 3.400283 26 H 6.565063 7.727407 3.917753 3.403419 2.158268 27 H 5.052450 6.557579 3.427894 2.155072 1.087290 28 H 2.815839 4.284401 2.167384 1.089023 2.141059 29 C 6.205959 5.445361 6.229263 6.951045 8.167304 30 H 6.746885 5.737147 6.777956 7.647319 8.877531 31 H 6.945909 6.285062 7.084922 7.675792 8.859728 32 H 6.255406 5.672440 5.713076 6.462573 7.584102 33 H 5.239802 4.294883 6.418573 7.000801 8.351639 34 H 3.034066 2.508561 4.655748 5.047589 6.424825 21 22 23 24 25 21 C 0.000000 22 C 1.395084 0.000000 23 C 2.418393 1.396908 0.000000 24 H 3.394704 2.143150 1.087563 0.000000 25 H 2.156028 1.087309 2.155844 2.461077 0.000000 26 H 1.087071 2.157372 3.404949 4.290774 2.486857 27 H 2.157376 3.400020 3.871881 4.959274 4.301143 28 H 3.394311 3.871544 3.398651 4.310733 4.958852 29 C 8.718258 8.172239 6.954522 6.759253 8.839484 30 H 9.330927 8.651855 7.382893 7.036248 9.239728 31 H 9.477753 9.023834 7.861583 7.733233 9.713942 32 H 8.030648 7.456177 6.310189 6.110827 8.071062 33 H 9.121023 8.702225 7.411993 7.327955 9.502562 34 H 7.325242 7.077744 5.851665 5.998332 7.991659 26 27 28 29 30 26 H 0.000000 27 H 2.487629 0.000000 28 H 4.289648 2.458775 0.000000 29 C 9.723941 8.831777 6.753424 0.000000 30 H 10.349827 9.614171 7.526203 1.098980 0.000000 31 H 10.455008 9.441265 7.391528 1.099123 1.757547 32 H 8.999049 8.281179 6.390778 1.088922 1.767754 33 H 10.177415 8.924701 6.563158 2.176968 2.506240 34 H 8.378600 6.939663 4.501855 3.506924 4.104170 31 32 33 34 31 H 0.000000 32 H 1.768807 0.000000 33 H 2.527412 3.104739 0.000000 34 H 4.105078 3.901233 2.254209 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1576883 0.3142961 0.3038416 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9031143260 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000521 -0.000225 -0.000356 Rot= 1.000000 -0.000034 -0.000033 -0.000110 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) = -796.935375032 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 -0.002024398 0.000365502 0.001766662 2 6 0.003153692 -0.000198021 -0.002659028 3 6 -0.000527832 -0.002368193 -0.000072465 4 1 -0.000605045 0.002175460 0.000972868 5 6 0.000012286 -0.000015819 0.000014335 6 1 0.000005380 0.000011030 0.000002627 7 1 -0.000002025 0.000009034 -0.000000624 8 1 0.000005188 -0.000002103 -0.000000570 9 14 0.000003221 0.000011839 -0.000014955 10 6 0.000006971 0.000008289 -0.000002298 11 1 -0.000007646 -0.000003442 0.000000566 12 1 -0.000000707 -0.000007690 0.000001084 13 1 0.000005041 -0.000002194 -0.000004640 14 6 -0.000001733 -0.000002979 -0.000009946 15 1 -0.000003011 -0.000001480 0.000002499 16 1 -0.000001736 0.000000918 0.000004585 17 1 -0.000001898 -0.000001642 0.000005301 18 6 -0.000009296 -0.000021502 0.000009295 19 6 0.000014322 0.000004381 0.000005451 20 6 -0.000005952 0.000004976 -0.000015101 21 6 -0.000004790 -0.000001223 0.000002220 22 6 0.000000501 -0.000000562 0.000002791 23 6 -0.000000812 0.000000516 0.000001092 24 1 0.000002657 0.000007902 0.000004854 25 1 -0.000001127 0.000002197 -0.000000471 26 1 0.000000516 0.000006123 -0.000000828 27 1 -0.000000628 0.000004429 0.000001191 28 1 -0.000001255 0.000011526 -0.000009298 29 6 0.000006052 0.000023172 -0.000009772 30 1 0.000000567 -0.000007381 0.000002746 31 1 0.000002331 -0.000007126 -0.000001681 32 1 -0.000010800 -0.000005454 -0.000001418 33 1 0.000002329 0.000003258 -0.000000213 34 1 -0.000010364 -0.000003742 0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153692 RMS 0.000596970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926030 RMS 0.000233025 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= -3.48D-07 DEPred=-4.88D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 4.92D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00030 0.00110 0.00114 0.00128 0.00178 Eigenvalues --- 0.00451 0.01293 0.01350 0.01945 0.02023 Eigenvalues --- 0.02080 0.02136 0.02146 0.02242 0.02248 Eigenvalues --- 0.02308 0.02472 0.02529 0.02870 0.02996 Eigenvalues --- 0.03178 0.03446 0.04126 0.04596 0.05010 Eigenvalues --- 0.05198 0.05245 0.05457 0.05572 0.05616 Eigenvalues --- 0.06954 0.06990 0.08494 0.09657 0.12137 Eigenvalues --- 0.12347 0.13098 0.13632 0.13850 0.14675 Eigenvalues --- 0.15003 0.15110 0.15545 0.15952 0.15980 Eigenvalues --- 0.15991 0.16007 0.16024 0.16092 0.16215 Eigenvalues --- 0.16281 0.16409 0.16675 0.16872 0.17316 Eigenvalues --- 0.18399 0.18629 0.19634 0.19792 0.20084 Eigenvalues --- 0.20362 0.21984 0.22007 0.23300 0.28654 Eigenvalues --- 0.31035 0.33171 0.33736 0.33817 0.33873 Eigenvalues --- 0.34005 0.34050 0.34086 0.34105 0.34133 Eigenvalues --- 0.34259 0.34292 0.34510 0.34560 0.34725 Eigenvalues --- 0.34782 0.34984 0.35110 0.35128 0.35133 Eigenvalues --- 0.35153 0.35161 0.41327 0.41400 0.43903 Eigenvalues --- 0.45567 0.45990 0.46374 0.47355 0.64216 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.24447333D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75588 0.21495 0.02917 Iteration 1 RMS(Cart)= 0.00296761 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.53828 0.00002 0.00001 0.00001 0.00002 2.53830 R2 2.84481 -0.00001 0.00003 -0.00007 -0.00004 2.84477 R3 2.06316 0.00000 -0.00001 0.00001 0.00000 2.06316 R4 2.85554 0.00001 0.00002 -0.00002 0.00000 2.85554 R5 2.06369 0.00000 0.00001 -0.00001 0.00000 2.06369 R6 2.08601 0.00001 -0.00001 0.00004 0.00003 2.08604 R7 2.91099 0.00001 -0.00001 0.00003 0.00002 2.91102 R8 3.64363 -0.00001 0.00001 -0.00007 -0.00005 3.64358 R9 2.07182 -0.00001 0.00000 -0.00001 0.00000 2.07182 R10 2.07023 0.00000 -0.00001 -0.00001 -0.00002 2.07022 R11 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R12 3.57501 -0.00001 -0.00001 -0.00002 -0.00003 3.57498 R13 3.58299 0.00000 0.00000 0.00000 0.00000 3.58298 R14 3.58236 0.00000 -0.00001 0.00003 0.00002 3.58238 R15 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R16 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07196 0.00000 0.00001 0.00000 0.00001 2.07197 R19 2.07249 0.00000 -0.00001 0.00000 0.00000 2.07248 R20 2.07112 0.00000 0.00000 -0.00001 -0.00001 2.07111 R21 2.66200 0.00001 0.00001 0.00001 0.00003 2.66202 R22 2.65789 0.00000 -0.00002 0.00001 -0.00001 2.65789 R23 2.63634 -0.00001 -0.00001 -0.00001 -0.00002 2.63632 R24 2.05795 0.00001 0.00003 -0.00001 0.00002 2.05797 R25 2.63920 0.00001 0.00001 0.00001 0.00001 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63633 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R33 2.07704 0.00000 -0.00001 0.00002 0.00002 2.07706 R34 2.05776 -0.00001 -0.00001 0.00002 0.00001 2.05777 A1 2.30261 0.00004 0.00000 0.00004 0.00004 2.30265 A2 2.00936 -0.00003 0.00000 -0.00007 -0.00006 2.00930 A3 1.97109 -0.00002 -0.00001 0.00003 0.00002 1.97111 A4 2.33874 0.00006 0.00004 0.00004 0.00008 2.33882 A5 1.99281 0.00000 0.00001 -0.00008 -0.00007 1.99274 A6 1.95070 -0.00003 -0.00005 0.00004 -0.00001 1.95069 A7 1.84323 -0.00002 -0.00002 -0.00009 -0.00012 1.84311 A8 2.06073 0.00022 0.00001 0.00009 0.00010 2.06083 A9 1.91425 -0.00024 -0.00008 -0.00004 -0.00012 1.91413 A10 1.85196 0.00062 0.00003 -0.00004 -0.00001 1.85194 A11 1.83693 -0.00069 0.00005 0.00005 0.00010 1.83702 A12 1.93965 0.00002 0.00003 0.00003 0.00005 1.93970 A13 1.94672 -0.00001 0.00001 -0.00007 -0.00006 1.94666 A14 1.92035 -0.00001 0.00001 -0.00007 -0.00006 1.92029 A15 1.96296 0.00001 0.00002 0.00003 0.00004 1.96300 A16 1.87757 0.00001 -0.00002 0.00005 0.00004 1.87761 A17 1.88130 0.00000 -0.00001 0.00005 0.00003 1.88133 A18 1.87130 0.00000 0.00000 0.00002 0.00002 1.87132 A19 1.91486 -0.00001 -0.00004 -0.00015 -0.00019 1.91467 A20 1.92093 0.00001 -0.00001 0.00009 0.00008 1.92101 A21 1.89504 0.00000 0.00001 0.00004 0.00005 1.89508 A22 1.91005 0.00000 0.00005 0.00005 0.00010 1.91015 A23 1.92752 0.00001 0.00006 -0.00009 -0.00003 1.92750 A24 1.89534 0.00000 -0.00007 0.00006 -0.00001 1.89533 A25 1.94796 0.00001 0.00005 0.00017 0.00022 1.94818 A26 1.91490 0.00000 -0.00006 0.00007 0.00001 1.91492 A27 1.96274 -0.00001 -0.00003 -0.00020 -0.00022 1.96251 A28 1.87951 0.00000 -0.00002 -0.00002 -0.00003 1.87947 A29 1.88019 0.00000 0.00001 0.00001 0.00002 1.88021 A30 1.87518 0.00000 0.00004 -0.00003 0.00001 1.87519 A31 1.92626 0.00000 -0.00004 -0.00005 -0.00009 1.92617 A32 1.95208 0.00000 -0.00010 0.00002 -0.00009 1.95200 A33 1.94934 0.00000 0.00011 0.00001 0.00012 1.94946 A34 1.87354 0.00000 -0.00003 0.00000 -0.00003 1.87351 A35 1.87941 0.00000 0.00000 0.00000 0.00000 1.87941 A36 1.87988 0.00000 0.00007 0.00002 0.00009 1.87997 A37 2.10226 -0.00002 -0.00009 0.00008 -0.00001 2.10224 A38 2.13440 0.00002 0.00007 -0.00007 0.00000 2.13440 A39 2.04652 0.00000 0.00002 -0.00001 0.00001 2.04653 A40 2.12239 0.00000 -0.00001 0.00000 -0.00001 2.12239 A41 2.09182 0.00000 0.00001 -0.00001 0.00000 2.09182 A42 2.06897 0.00000 0.00000 0.00001 0.00001 2.06898 A43 2.09362 0.00000 -0.00001 0.00000 -0.00001 2.09361 A44 2.09401 0.00000 0.00000 0.00002 0.00002 2.09403 A45 2.09556 0.00000 0.00001 -0.00002 -0.00001 2.09554 A46 2.08777 0.00000 0.00001 0.00000 0.00001 2.08778 A47 2.09732 0.00000 0.00000 -0.00001 -0.00002 2.09730 A48 2.09810 0.00000 -0.00001 0.00001 0.00000 2.09810 A49 2.09505 0.00000 0.00000 -0.00001 -0.00001 2.09504 A50 2.09556 0.00000 0.00000 0.00001 0.00001 2.09557 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12102 0.00000 -0.00002 0.00001 -0.00001 2.12102 A53 2.09053 0.00000 0.00002 0.00000 0.00002 2.09055 A54 2.07164 0.00000 0.00000 -0.00001 -0.00001 2.07162 A55 1.92303 0.00000 -0.00005 0.00004 -0.00001 1.92302 A56 1.92646 0.00000 0.00001 0.00007 0.00008 1.92653 A57 1.99118 0.00001 0.00000 0.00001 0.00001 1.99119 A58 1.85317 0.00000 0.00002 -0.00004 -0.00001 1.85316 A59 1.88137 -0.00001 0.00002 -0.00009 -0.00007 1.88131 A60 1.88283 0.00000 0.00000 0.00000 0.00000 1.88282 D1 0.05146 -0.00049 0.00025 -0.00020 0.00005 0.05151 D2 -3.14151 0.00050 0.00023 -0.00009 0.00014 -3.14137 D3 -3.10898 -0.00049 0.00008 0.00000 0.00008 -3.10890 D4 -0.01876 0.00050 0.00006 0.00010 0.00017 -0.01859 D5 2.12828 0.00000 0.00034 0.00062 0.00096 2.12925 D6 -2.11374 0.00000 0.00034 0.00064 0.00098 -2.11275 D7 0.00951 0.00000 0.00035 0.00069 0.00104 0.01056 D8 -0.99478 0.00000 0.00050 0.00043 0.00093 -0.99385 D9 1.04638 0.00000 0.00050 0.00045 0.00095 1.04734 D10 -3.11356 0.00001 0.00051 0.00050 0.00102 -3.11254 D11 2.18166 0.00193 0.00000 0.00000 0.00000 2.18166 D12 0.11534 0.00100 -0.00003 0.00007 0.00004 0.11538 D13 -2.13018 0.00101 0.00001 -0.00001 0.00000 -2.13018 D14 -0.90947 0.00095 0.00002 -0.00010 -0.00008 -0.90955 D15 -2.97579 0.00003 -0.00001 -0.00003 -0.00004 -2.97583 D16 1.06187 0.00003 0.00002 -0.00011 -0.00008 1.06179 D17 0.94038 0.00024 -0.00017 0.00020 0.00003 0.94041 D18 3.02261 0.00024 -0.00018 0.00017 -0.00001 3.02260 D19 -1.17574 0.00024 -0.00017 0.00017 0.00000 -1.17574 D20 -1.12133 -0.00034 -0.00017 0.00029 0.00013 -1.12121 D21 0.96090 -0.00035 -0.00018 0.00027 0.00009 0.96099 D22 3.04573 -0.00035 -0.00017 0.00026 0.00010 3.04583 D23 -3.10924 0.00011 -0.00026 0.00025 -0.00001 -3.10925 D24 -1.02701 0.00011 -0.00027 0.00022 -0.00005 -1.02706 D25 1.05782 0.00011 -0.00026 0.00022 -0.00004 1.05778 D26 1.20738 0.00020 -0.00011 -0.00005 -0.00016 1.20722 D27 -0.89532 0.00020 -0.00014 -0.00008 -0.00022 -0.89554 D28 -2.96776 0.00020 -0.00006 -0.00022 -0.00028 -2.96804 D29 -3.10037 -0.00028 -0.00015 -0.00015 -0.00030 -3.10067 D30 1.08011 -0.00028 -0.00018 -0.00018 -0.00036 1.07975 D31 -0.99233 -0.00028 -0.00010 -0.00032 -0.00042 -0.99275 D32 -1.10306 0.00008 -0.00007 -0.00017 -0.00024 -1.10330 D33 3.07742 0.00008 -0.00010 -0.00019 -0.00029 3.07713 D34 1.00498 0.00008 -0.00002 -0.00034 -0.00035 1.00462 D35 -3.06986 0.00000 0.00081 0.00033 0.00114 -3.06871 D36 -0.98799 0.00000 0.00078 0.00046 0.00125 -0.98674 D37 1.09789 -0.00001 0.00078 0.00034 0.00112 1.09901 D38 -0.96056 0.00000 0.00080 0.00039 0.00119 -0.95938 D39 1.12130 0.00001 0.00078 0.00052 0.00129 1.12259 D40 -3.07600 0.00000 0.00077 0.00039 0.00117 -3.07483 D41 1.12505 0.00000 0.00079 0.00043 0.00122 1.12627 D42 -3.07626 0.00001 0.00076 0.00056 0.00132 -3.07494 D43 -0.99038 0.00000 0.00076 0.00044 0.00120 -0.98918 D44 -3.07742 0.00000 -0.00056 0.00053 -0.00003 -3.07745 D45 -0.99287 0.00000 -0.00069 0.00051 -0.00018 -0.99305 D46 1.11560 0.00000 -0.00060 0.00055 -0.00005 1.11556 D47 1.10016 0.00000 -0.00053 0.00062 0.00009 1.10026 D48 -3.09847 0.00000 -0.00066 0.00060 -0.00006 -3.09853 D49 -0.99000 0.00001 -0.00057 0.00064 0.00007 -0.98992 D50 -1.00516 0.00000 -0.00060 0.00067 0.00007 -1.00509 D51 1.07939 0.00000 -0.00073 0.00065 -0.00008 1.07931 D52 -3.09532 0.00000 -0.00064 0.00069 0.00005 -3.09527 D53 1.05959 0.00000 -0.00325 -0.00098 -0.00423 1.05537 D54 -2.08527 0.00000 -0.00355 -0.00121 -0.00475 -2.09003 D55 -3.12339 0.00000 -0.00326 -0.00119 -0.00445 -3.12784 D56 0.01492 -0.00001 -0.00356 -0.00142 -0.00498 0.00995 D57 -1.02891 0.00000 -0.00320 -0.00115 -0.00435 -1.03326 D58 2.10941 0.00000 -0.00350 -0.00138 -0.00488 2.10454 D59 3.13895 0.00000 -0.00023 -0.00015 -0.00038 3.13857 D60 -0.00151 0.00000 -0.00021 -0.00018 -0.00038 -0.00189 D61 0.00047 0.00000 0.00006 0.00006 0.00012 0.00059 D62 -3.13998 0.00000 0.00008 0.00004 0.00012 -3.13987 D63 -3.13730 0.00000 0.00025 0.00016 0.00041 -3.13688 D64 0.00240 0.00000 0.00020 0.00017 0.00037 0.00277 D65 0.00112 0.00000 -0.00004 -0.00006 -0.00010 0.00102 D66 3.14082 -0.00001 -0.00009 -0.00005 -0.00014 3.14068 D67 -0.00117 0.00000 -0.00003 -0.00002 -0.00005 -0.00122 D68 3.14135 0.00000 -0.00001 -0.00002 -0.00003 3.14132 D69 3.13930 0.00000 -0.00005 0.00000 -0.00005 3.13925 D70 -0.00136 0.00000 -0.00004 0.00000 -0.00003 -0.00139 D71 0.00027 0.00000 -0.00001 -0.00003 -0.00004 0.00023 D72 -3.14094 0.00000 -0.00001 0.00002 0.00002 -3.14093 D73 3.14094 0.00000 -0.00003 -0.00003 -0.00006 3.14088 D74 -0.00028 0.00000 -0.00003 0.00003 0.00000 -0.00028 D75 0.00129 0.00000 0.00003 0.00003 0.00006 0.00135 D76 -3.14090 0.00000 0.00003 0.00002 0.00005 -3.14085 D77 -3.14068 0.00000 0.00003 -0.00002 0.00000 -3.14068 D78 0.00032 0.00000 0.00002 -0.00003 -0.00001 0.00030 D79 -0.00202 0.00000 -0.00001 0.00001 0.00001 -0.00201 D80 3.14145 0.00000 0.00005 0.00000 0.00005 3.14150 D81 3.14017 0.00000 0.00000 0.00002 0.00002 3.14020 D82 0.00045 0.00000 0.00006 0.00001 0.00007 0.00052 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014614 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-6.048624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079447 0.145167 -0.115240 2 6 0 0.878437 0.937338 0.618448 3 6 0 1.835284 0.692975 1.762173 4 1 0 2.802087 1.113878 1.435537 5 6 0 2.119895 -0.764846 2.170486 6 1 0 2.450847 -1.365142 1.314849 7 1 0 2.915205 -0.795113 2.923287 8 1 0 1.242934 -1.256719 2.605285 9 14 0 1.309823 1.751711 3.285502 10 6 0 -0.312202 1.085976 3.995948 11 1 0 -0.678915 1.710110 4.819339 12 1 0 -1.082105 1.078082 3.215597 13 1 0 -0.214930 0.061058 4.371797 14 6 0 1.077613 3.561713 2.770804 15 1 0 0.842514 4.179862 3.645330 16 1 0 1.984141 3.975074 2.312420 17 1 0 0.258312 3.676609 2.051969 18 6 0 2.686900 1.664828 4.585439 19 6 0 3.983851 2.124199 4.283310 20 6 0 5.014170 2.074942 5.222598 21 6 0 4.770630 1.562070 6.498598 22 6 0 3.494815 1.101360 6.824630 23 6 0 2.469553 1.152736 5.877238 24 1 0 1.483387 0.787656 6.154701 25 1 0 3.296971 0.701271 7.816107 26 1 0 5.570798 1.522642 7.233377 27 1 0 6.005614 2.436593 4.960974 28 1 0 4.198702 2.530628 3.296069 29 6 0 -0.219757 -1.328277 -0.040211 30 1 0 -1.297792 -1.489589 0.099702 31 1 0 0.043310 -1.821006 -0.986840 32 1 0 0.301307 -1.847244 0.762863 33 1 0 -0.474412 0.651971 -0.907936 34 1 0 0.878150 1.984133 0.307312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343211 0.000000 3 C 2.628257 1.511085 0.000000 4 H 3.279646 2.097435 1.103884 0.000000 5 C 3.196262 2.616767 1.540443 2.129587 0.000000 6 H 3.154318 2.873824 2.194280 2.506687 1.096357 7 H 4.261255 3.530169 2.174585 2.422900 1.095511 8 H 3.274178 2.982325 2.205226 3.069039 1.095467 9 Si 3.957253 2.821786 1.928098 2.460905 2.869240 10 C 4.235608 3.584302 3.123443 4.031784 3.559909 11 H 5.232038 4.546428 4.086811 4.891113 4.579866 12 H 3.648836 3.257102 3.282058 4.272803 3.839459 13 H 4.497470 4.006364 3.378289 4.339637 3.313502 14 C 4.582398 3.399949 3.133857 3.278513 4.490640 15 H 5.568026 4.435907 4.085370 4.257155 5.315732 16 H 4.918290 3.649653 3.331232 3.102322 4.743988 17 H 4.147273 3.153276 3.387167 3.663110 4.817268 18 C 5.586104 4.420045 3.104928 3.199796 3.472292 19 C 6.205495 4.948075 3.608444 3.244553 4.035461 20 C 7.521172 6.292585 4.897927 4.489854 5.075098 21 C 8.231504 7.079239 5.639619 5.450746 5.583323 22 C 7.793641 6.737139 5.343154 5.433448 5.199442 23 C 6.529747 5.498447 4.188966 4.454301 4.188006 24 H 6.457244 5.571218 4.407618 4.910794 4.323121 25 H 8.577178 7.596798 6.227898 6.413020 5.950467 26 H 9.276558 8.131305 6.676562 6.437996 6.540199 27 H 8.132530 6.884276 5.537525 4.943771 5.756289 28 H 5.856253 4.553283 3.363859 2.723837 4.055678 29 C 1.505387 2.602474 3.399595 4.156140 3.267813 30 H 2.148352 3.300764 4.164560 5.037014 4.061278 31 H 2.151006 3.298916 4.133805 4.700245 3.923822 32 H 2.188604 2.847425 3.131201 3.933782 2.541702 33 H 1.091777 2.059486 3.530703 4.054710 4.267842 34 H 2.048968 1.092056 2.167906 2.394112 3.545453 6 7 8 9 10 6 H 0.000000 7 H 1.768512 0.000000 8 H 1.770885 1.763717 0.000000 9 Si 3.860076 3.032287 3.085097 0.000000 10 C 4.564068 3.886548 3.136975 1.891799 0.000000 11 H 5.615518 4.773768 4.171045 2.511865 1.096355 12 H 4.697226 4.424115 3.351057 2.485957 1.096248 13 H 4.299459 3.553724 2.642436 2.522542 1.095985 14 C 5.317845 4.730954 4.824108 1.896033 3.092222 15 H 6.226150 5.437626 5.549635 2.498754 3.320908 16 H 5.452603 4.898441 5.292147 2.518915 4.056395 17 H 5.547055 5.273953 5.060966 2.516449 3.288757 18 C 4.464661 2.977614 3.813330 1.895713 3.110817 19 C 4.830877 3.393236 4.664655 2.878332 4.429058 20 C 5.803043 4.234348 5.672082 4.192733 5.554545 21 C 6.389149 4.667094 5.962223 4.726218 5.685517 22 C 6.126271 4.376419 5.332390 4.209819 4.742896 23 C 5.211090 3.566308 4.244496 2.901869 3.358850 24 H 5.384672 3.872634 4.103126 3.031803 2.823713 25 H 6.874035 5.130751 5.933420 5.057526 5.269511 26 H 7.287137 5.567858 6.919140 5.813269 6.729139 27 H 6.354825 4.913932 6.470931 5.032567 6.532247 28 H 4.707149 3.584255 4.853632 2.992063 4.788016 29 C 2.994941 4.346788 3.023778 4.783963 4.704013 30 H 3.942634 5.119011 3.575956 5.239752 4.773432 31 H 3.361817 4.958763 3.828952 5.711503 5.779715 32 H 2.271042 3.550616 2.151720 4.509245 4.408289 33 H 4.191260 5.316185 4.351447 4.688053 4.925723 34 H 3.834860 4.326330 3.989595 3.018274 3.978650 11 12 13 14 15 11 H 0.000000 12 H 1.770313 0.000000 13 H 1.770579 1.767238 0.000000 14 C 3.272663 3.321242 4.060595 0.000000 15 H 3.129332 3.675577 4.313988 1.096437 0.000000 16 H 4.301927 4.313949 4.939278 1.096711 1.766889 17 H 3.521910 3.146918 4.321779 1.095984 1.770129 18 C 3.374236 4.052917 3.322399 3.079103 3.257447 19 C 4.711707 5.281882 4.679118 3.577756 3.807987 20 C 5.718999 6.495102 5.667723 4.870140 4.931651 21 C 5.704329 6.728064 5.624245 5.615460 5.515802 22 C 4.670310 5.828710 4.567365 5.322566 5.159441 23 C 3.367888 4.438939 3.265664 4.170204 4.097824 24 H 2.703640 3.912088 2.567289 4.394406 4.267871 25 H 5.079966 6.362624 4.960503 6.209892 5.959894 26 H 6.702361 7.784684 6.618120 6.652900 6.503197 27 H 6.725383 7.424800 6.684719 5.508896 5.606025 28 H 5.175399 5.477525 5.170698 3.328698 3.755789 29 C 5.749595 4.139383 4.625591 5.787657 6.712021 30 H 5.735508 4.043298 4.672033 6.188133 7.021044 31 H 6.833893 5.227977 5.685406 6.645550 7.622738 32 H 5.483667 4.060451 4.114915 5.821623 6.702800 33 H 5.827791 4.189795 5.319031 4.940497 5.908683 34 H 4.780996 3.622381 4.627427 2.932122 3.995605 16 17 18 19 20 16 H 0.000000 17 H 1.770707 0.000000 18 C 3.316281 4.045217 0.000000 19 C 3.362883 4.611779 1.408682 0.000000 20 C 4.610934 5.936027 2.447520 1.395079 0.000000 21 C 5.577741 6.678683 2.830666 2.417129 1.396613 22 C 5.558814 6.315470 2.446263 2.782745 2.413050 23 C 4.572652 5.088439 1.406493 2.403632 2.784617 24 H 5.017321 5.165199 2.163436 3.397171 3.871996 25 H 6.536962 7.163196 3.426054 3.870037 3.400299 26 H 6.564628 7.727165 3.917737 3.403405 2.158264 27 H 5.055098 6.559836 3.427902 2.155075 1.087290 28 H 2.821040 4.288092 2.167402 1.089032 2.141064 29 C 6.206253 5.445609 6.229283 6.948579 8.165357 30 H 6.747574 5.737806 6.778639 7.645770 8.876419 31 H 6.945969 6.285249 7.084483 7.672482 8.856917 32 H 6.255593 5.672442 5.712950 6.459647 7.581811 33 H 5.240057 4.294922 6.418484 6.999471 8.350618 34 H 3.034390 2.508486 4.655739 5.047134 6.424558 21 22 23 24 25 21 C 0.000000 22 C 1.395082 0.000000 23 C 2.418387 1.396909 0.000000 24 H 3.394694 2.143142 1.087562 0.000000 25 H 2.156032 1.087308 2.155842 2.461061 0.000000 26 H 1.087071 2.157373 3.404947 4.290766 2.486868 27 H 2.157374 3.400026 3.871893 4.959286 4.301148 28 H 3.394319 3.871565 3.398673 4.310761 4.958872 29 C 8.718606 8.174792 6.957300 6.764230 8.843539 30 H 9.331894 8.654869 7.386115 7.041578 9.244167 31 H 9.477581 9.026194 7.864182 7.738252 9.718028 32 H 8.030999 7.459074 6.313320 6.116530 8.075716 33 H 9.121156 8.703407 7.413250 7.330227 9.504456 34 H 7.325406 7.078253 5.852167 5.999152 7.992399 26 27 28 29 30 26 H 0.000000 27 H 2.487606 0.000000 28 H 4.289648 2.458798 0.000000 29 C 9.724369 8.828440 6.748680 0.000000 30 H 10.350864 9.611796 7.522656 1.098980 0.000000 31 H 10.454906 9.436775 7.385614 1.099132 1.757544 32 H 8.999513 8.277350 6.385341 1.088926 1.767715 33 H 10.177603 8.922989 6.560564 2.176965 2.505906 34 H 8.378800 6.939178 4.500821 3.506883 4.104213 31 32 33 34 31 H 0.000000 32 H 1.768816 0.000000 33 H 2.527820 3.104735 0.000000 34 H 4.104981 3.901246 2.254087 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1578889 0.3142842 0.3038275 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9048964449 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000138 0.000070 0.000082 Rot= 1.000000 0.000012 0.000008 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) = -796.935375100 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 -0.002016848 0.000380426 0.001770654 2 6 0.003138461 -0.000203744 -0.002665882 3 6 -0.000513074 -0.002354964 -0.000077650 4 1 -0.000610840 0.002168227 0.000977485 5 6 0.000005375 -0.000004897 0.000000120 6 1 0.000001953 0.000003157 0.000002159 7 1 0.000000370 0.000003443 0.000001035 8 1 0.000002712 -0.000000099 -0.000000157 9 14 -0.000002617 0.000003532 -0.000004240 10 6 0.000002065 0.000003578 0.000001743 11 1 -0.000003083 -0.000004015 0.000000263 12 1 -0.000000422 -0.000003272 0.000000107 13 1 0.000002783 -0.000002662 -0.000001288 14 6 -0.000000406 -0.000001964 -0.000005738 15 1 -0.000003222 -0.000000915 0.000000639 16 1 -0.000002673 0.000001264 0.000000816 17 1 -0.000002554 -0.000001669 0.000002274 18 6 -0.000003474 -0.000004473 0.000003328 19 6 0.000003000 0.000001983 0.000002150 20 6 -0.000002087 0.000003132 -0.000004157 21 6 -0.000002770 0.000002773 0.000002240 22 6 0.000002573 0.000001515 0.000000738 23 6 -0.000001326 0.000001886 -0.000002757 24 1 0.000001319 0.000001823 0.000000847 25 1 -0.000000164 0.000002002 -0.000000382 26 1 0.000000301 0.000004163 -0.000000600 27 1 -0.000001084 0.000003984 0.000000012 28 1 -0.000001394 0.000004096 -0.000001901 29 6 0.000004642 0.000006418 -0.000005546 30 1 0.000001515 -0.000004005 0.000001583 31 1 0.000002471 -0.000003616 0.000000736 32 1 0.000000348 -0.000003642 0.000000872 33 1 0.000000461 -0.000000792 -0.000000380 34 1 -0.000002311 -0.000002672 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138461 RMS 0.000595667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919861 RMS 0.000232124 Search for a local minimum. Step number 5 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 5 DE= -6.77D-08 DEPred=-6.05D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.22D-02 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00030 0.00109 0.00115 0.00130 0.00179 Eigenvalues --- 0.00432 0.01304 0.01355 0.01954 0.02016 Eigenvalues --- 0.02080 0.02135 0.02146 0.02241 0.02246 Eigenvalues --- 0.02310 0.02462 0.02533 0.02874 0.03014 Eigenvalues --- 0.03185 0.03442 0.04102 0.04339 0.05022 Eigenvalues --- 0.05186 0.05244 0.05452 0.05583 0.05617 Eigenvalues --- 0.06940 0.06986 0.08480 0.09633 0.11993 Eigenvalues --- 0.12297 0.13102 0.13635 0.13862 0.14673 Eigenvalues --- 0.14834 0.15027 0.15544 0.15953 0.15974 Eigenvalues --- 0.15987 0.16008 0.16023 0.16093 0.16211 Eigenvalues --- 0.16263 0.16398 0.16643 0.16871 0.17318 Eigenvalues --- 0.18399 0.18636 0.19604 0.19784 0.20075 Eigenvalues --- 0.20364 0.21985 0.22006 0.23299 0.28643 Eigenvalues --- 0.30692 0.33108 0.33726 0.33807 0.33873 Eigenvalues --- 0.33988 0.34051 0.34084 0.34107 0.34134 Eigenvalues --- 0.34256 0.34291 0.34500 0.34519 0.34730 Eigenvalues --- 0.34775 0.34947 0.35099 0.35126 0.35130 Eigenvalues --- 0.35153 0.35154 0.41323 0.41407 0.43909 Eigenvalues --- 0.45564 0.45996 0.46298 0.46763 0.63442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.00842192D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27430 -0.22563 -0.03564 -0.01303 Iteration 1 RMS(Cart)= 0.00052784 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 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 2.53830 0.00001 0.00000 0.00001 0.00001 2.53831 R2 2.84477 0.00000 -0.00002 0.00000 -0.00003 2.84474 R3 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R4 2.85554 0.00000 0.00000 0.00000 -0.00001 2.85553 R5 2.06369 0.00000 0.00000 0.00000 0.00000 2.06368 R6 2.08604 0.00000 0.00001 0.00000 0.00001 2.08605 R7 2.91102 0.00000 0.00001 -0.00001 0.00000 2.91102 R8 3.64358 0.00000 -0.00002 0.00001 -0.00001 3.64357 R9 2.07182 0.00000 0.00000 -0.00001 -0.00001 2.07181 R10 2.07022 0.00000 0.00000 0.00000 0.00000 2.07021 R11 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R12 3.57498 0.00000 -0.00001 0.00000 -0.00001 3.57497 R13 3.58298 0.00000 0.00000 0.00000 0.00000 3.58298 R14 3.58238 0.00000 0.00001 0.00000 0.00001 3.58239 R15 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R16 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07112 R18 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R19 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R20 2.07111 0.00000 0.00000 0.00000 0.00000 2.07110 R21 2.66202 0.00000 0.00000 0.00000 0.00001 2.66203 R22 2.65789 0.00000 0.00000 -0.00001 -0.00001 2.65788 R23 2.63632 0.00000 0.00000 0.00000 -0.00001 2.63631 R24 2.05797 0.00000 0.00000 0.00001 0.00000 2.05798 R25 2.63922 0.00000 0.00000 0.00000 0.00001 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R33 2.07706 0.00000 0.00001 0.00000 0.00000 2.07706 R34 2.05777 0.00000 0.00000 0.00000 0.00001 2.05778 A1 2.30265 0.00001 0.00001 0.00001 0.00002 2.30267 A2 2.00930 -0.00001 -0.00002 -0.00001 -0.00002 2.00927 A3 1.97111 0.00000 0.00001 0.00000 0.00000 1.97112 A4 2.33882 0.00002 0.00001 0.00000 0.00001 2.33884 A5 1.99274 0.00003 -0.00002 0.00001 -0.00001 1.99273 A6 1.95069 -0.00001 0.00001 -0.00001 0.00000 1.95069 A7 1.84311 -0.00001 -0.00003 0.00004 0.00001 1.84312 A8 2.06083 0.00020 0.00002 0.00001 0.00003 2.06086 A9 1.91413 -0.00023 -0.00002 0.00001 -0.00001 1.91412 A10 1.85194 0.00063 -0.00001 -0.00001 -0.00003 1.85192 A11 1.83702 -0.00069 0.00003 -0.00003 0.00000 1.83703 A12 1.93970 0.00003 0.00001 -0.00001 0.00000 1.93970 A13 1.94666 0.00000 -0.00002 0.00001 0.00000 1.94666 A14 1.92029 0.00000 -0.00002 0.00000 -0.00002 1.92027 A15 1.96300 0.00000 0.00001 -0.00001 0.00000 1.96300 A16 1.87761 0.00000 0.00001 0.00000 0.00001 1.87762 A17 1.88133 0.00000 0.00001 0.00000 0.00001 1.88134 A18 1.87132 0.00000 0.00001 0.00000 0.00000 1.87132 A19 1.91467 0.00000 -0.00005 0.00000 -0.00004 1.91462 A20 1.92101 0.00000 0.00002 0.00002 0.00004 1.92105 A21 1.89508 0.00000 0.00002 -0.00004 -0.00003 1.89506 A22 1.91015 0.00000 0.00002 0.00002 0.00004 1.91018 A23 1.92750 0.00000 -0.00002 0.00000 -0.00003 1.92747 A24 1.89533 0.00000 0.00001 0.00001 0.00002 1.89535 A25 1.94818 0.00001 0.00006 0.00004 0.00010 1.94828 A26 1.91492 0.00000 0.00001 0.00000 0.00001 1.91492 A27 1.96251 0.00000 -0.00006 -0.00003 -0.00010 1.96242 A28 1.87947 0.00000 -0.00001 0.00000 -0.00001 1.87947 A29 1.88021 0.00000 0.00000 0.00000 0.00000 1.88021 A30 1.87519 0.00000 0.00000 0.00000 0.00000 1.87518 A31 1.92617 0.00000 -0.00001 -0.00003 -0.00004 1.92613 A32 1.95200 0.00000 -0.00001 0.00003 0.00002 1.95202 A33 1.94946 0.00000 0.00001 -0.00001 0.00001 1.94946 A34 1.87351 0.00000 0.00000 0.00000 -0.00001 1.87350 A35 1.87941 0.00000 0.00000 -0.00001 -0.00001 1.87941 A36 1.87997 0.00000 0.00001 0.00002 0.00003 1.88000 A37 2.10224 0.00000 0.00002 -0.00002 0.00000 2.10224 A38 2.13440 0.00000 -0.00002 0.00002 0.00000 2.13441 A39 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A40 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09403 0.00000 0.00001 0.00000 0.00000 2.09404 A45 2.09554 0.00000 -0.00001 0.00000 0.00000 2.09554 A46 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A47 2.09730 0.00000 0.00000 0.00000 -0.00001 2.09729 A48 2.09810 0.00000 0.00000 0.00000 0.00001 2.09811 A49 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A50 2.09557 0.00000 0.00000 0.00000 0.00001 2.09558 A51 2.09257 0.00000 0.00000 0.00000 -0.00001 2.09256 A52 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A53 2.09055 0.00000 0.00000 0.00000 0.00001 2.09055 A54 2.07162 0.00000 0.00000 0.00000 -0.00001 2.07161 A55 1.92302 0.00000 0.00001 0.00000 0.00001 1.92302 A56 1.92653 0.00000 0.00002 0.00000 0.00002 1.92655 A57 1.99119 0.00000 0.00000 0.00001 0.00002 1.99121 A58 1.85316 0.00000 -0.00001 0.00000 -0.00001 1.85315 A59 1.88131 0.00000 -0.00002 0.00000 -0.00002 1.88128 A60 1.88282 0.00000 0.00000 -0.00001 -0.00001 1.88281 D1 0.05151 -0.00050 -0.00006 -0.00010 -0.00017 0.05134 D2 -3.14137 0.00050 -0.00003 0.00000 -0.00004 -3.14141 D3 -3.10890 -0.00050 0.00000 -0.00006 -0.00007 -3.10897 D4 -0.01859 0.00050 0.00003 0.00003 0.00006 -0.01853 D5 2.12925 0.00000 0.00017 0.00000 0.00017 2.12942 D6 -2.11275 0.00000 0.00018 0.00000 0.00018 -2.11258 D7 0.01056 0.00000 0.00019 -0.00001 0.00018 0.01074 D8 -0.99385 0.00000 0.00011 -0.00004 0.00007 -0.99378 D9 1.04734 0.00000 0.00012 -0.00004 0.00008 1.04742 D10 -3.11254 0.00000 0.00013 -0.00004 0.00009 -3.11245 D11 2.18166 0.00192 0.00000 0.00000 0.00000 2.18166 D12 0.11538 0.00100 0.00003 -0.00002 0.00001 0.11539 D13 -2.13018 0.00101 0.00001 -0.00001 0.00001 -2.13018 D14 -0.90955 0.00094 -0.00003 -0.00009 -0.00012 -0.90968 D15 -2.97583 0.00003 0.00000 -0.00011 -0.00011 -2.97595 D16 1.06179 0.00004 -0.00001 -0.00010 -0.00012 1.06167 D17 0.94041 0.00024 0.00004 0.00011 0.00014 0.94055 D18 3.02260 0.00024 0.00003 0.00012 0.00014 3.02275 D19 -1.17574 0.00024 0.00003 0.00011 0.00013 -1.17561 D20 -1.12121 -0.00034 0.00007 0.00006 0.00013 -1.12108 D21 0.96099 -0.00034 0.00006 0.00007 0.00013 0.96112 D22 3.04583 -0.00035 0.00006 0.00006 0.00012 3.04595 D23 -3.10925 0.00011 0.00003 0.00011 0.00014 -3.10911 D24 -1.02706 0.00011 0.00003 0.00012 0.00015 -1.02691 D25 1.05778 0.00011 0.00003 0.00011 0.00014 1.05792 D26 1.20722 0.00019 -0.00005 0.00014 0.00009 1.20731 D27 -0.89554 0.00019 -0.00006 0.00010 0.00004 -0.89549 D28 -2.96804 0.00019 -0.00010 0.00011 0.00001 -2.96803 D29 -3.10067 -0.00028 -0.00008 0.00017 0.00010 -3.10058 D30 1.07975 -0.00028 -0.00009 0.00014 0.00005 1.07980 D31 -0.99275 -0.00028 -0.00012 0.00014 0.00002 -0.99273 D32 -1.10330 0.00009 -0.00007 0.00014 0.00007 -1.10323 D33 3.07713 0.00009 -0.00008 0.00010 0.00002 3.07715 D34 1.00462 0.00009 -0.00012 0.00011 -0.00001 1.00461 D35 -3.06871 0.00000 0.00017 -0.00028 -0.00011 -3.06882 D36 -0.98674 0.00000 0.00020 -0.00025 -0.00005 -0.98679 D37 1.09901 0.00000 0.00017 -0.00028 -0.00011 1.09890 D38 -0.95938 0.00000 0.00018 -0.00024 -0.00006 -0.95943 D39 1.12259 0.00000 0.00021 -0.00021 0.00000 1.12259 D40 -3.07483 0.00000 0.00018 -0.00024 -0.00006 -3.07490 D41 1.12627 0.00000 0.00019 -0.00022 -0.00003 1.12624 D42 -3.07494 0.00000 0.00023 -0.00020 0.00003 -3.07491 D43 -0.98918 0.00000 0.00019 -0.00022 -0.00003 -0.98922 D44 -3.07745 0.00000 0.00011 -0.00004 0.00006 -3.07739 D45 -0.99305 0.00000 0.00009 -0.00005 0.00004 -0.99300 D46 1.11556 0.00000 0.00010 -0.00001 0.00010 1.11566 D47 1.10026 0.00000 0.00014 -0.00007 0.00007 1.10032 D48 -3.09853 0.00000 0.00012 -0.00007 0.00005 -3.09848 D49 -0.98992 0.00000 0.00014 -0.00003 0.00010 -0.98982 D50 -1.00509 0.00000 0.00015 -0.00008 0.00007 -1.00502 D51 1.07931 0.00000 0.00013 -0.00008 0.00005 1.07936 D52 -3.09527 0.00000 0.00014 -0.00004 0.00010 -3.09517 D53 1.05537 0.00000 -0.00082 0.00010 -0.00072 1.05464 D54 -2.09003 0.00000 -0.00093 0.00014 -0.00080 -2.09083 D55 -3.12784 0.00000 -0.00088 0.00007 -0.00081 -3.12865 D56 0.00995 0.00000 -0.00099 0.00011 -0.00089 0.00906 D57 -1.03326 0.00000 -0.00086 0.00009 -0.00077 -1.03403 D58 2.10454 0.00000 -0.00097 0.00013 -0.00085 2.10369 D59 3.13857 0.00000 -0.00008 0.00003 -0.00005 3.13852 D60 -0.00189 0.00000 -0.00009 0.00005 -0.00004 -0.00193 D61 0.00059 0.00000 0.00002 0.00000 0.00002 0.00061 D62 -3.13987 0.00000 0.00001 0.00002 0.00003 -3.13983 D63 -3.13688 0.00000 0.00009 -0.00004 0.00005 -3.13683 D64 0.00277 0.00000 0.00009 -0.00004 0.00004 0.00281 D65 0.00102 0.00000 -0.00002 0.00000 -0.00002 0.00100 D66 3.14068 0.00000 -0.00002 -0.00001 -0.00003 3.14065 D67 -0.00122 0.00000 -0.00001 -0.00001 -0.00002 -0.00124 D68 3.14132 0.00000 -0.00001 0.00001 0.00000 3.14131 D69 3.13925 0.00000 0.00000 -0.00003 -0.00003 3.13923 D70 -0.00139 0.00000 0.00000 -0.00001 -0.00001 -0.00141 D71 0.00023 0.00000 -0.00001 0.00002 0.00001 0.00024 D72 -3.14093 0.00000 0.00000 -0.00001 0.00000 -3.14093 D73 3.14088 0.00000 -0.00001 0.00001 0.00000 3.14087 D74 -0.00028 0.00000 0.00001 -0.00002 -0.00002 -0.00030 D75 0.00135 0.00000 0.00002 -0.00002 -0.00001 0.00134 D76 -3.14085 0.00000 0.00001 -0.00001 0.00000 -3.14086 D77 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14067 D78 0.00030 0.00000 -0.00001 0.00002 0.00001 0.00031 D79 -0.00201 0.00000 0.00000 0.00001 0.00002 -0.00199 D80 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D81 3.14020 0.00000 0.00001 0.00000 0.00001 3.14021 D82 0.00052 0.00000 0.00001 0.00001 0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002581 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-8.109140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079431 0.145290 -0.115258 2 6 0 0.878400 0.937445 0.618479 3 6 0 1.835272 0.693061 1.762174 4 1 0 2.802061 1.114030 1.435560 5 6 0 2.119995 -0.764760 2.170417 6 1 0 2.451116 -1.364953 1.314778 7 1 0 2.915215 -0.794972 2.923314 8 1 0 1.243038 -1.256756 2.605079 9 14 0 1.309755 1.751680 3.285561 10 6 0 -0.312149 1.085660 3.996005 11 1 0 -0.678966 1.709566 4.819521 12 1 0 -1.082088 1.077735 3.215691 13 1 0 -0.214637 0.060693 4.371667 14 6 0 1.077348 3.561702 2.771029 15 1 0 0.842283 4.179727 3.645653 16 1 0 1.983795 3.975201 2.312610 17 1 0 0.257950 3.676599 2.052307 18 6 0 2.686877 1.664787 4.585456 19 6 0 3.984016 2.123448 4.283032 20 6 0 5.014357 2.074220 5.222292 21 6 0 4.770652 1.562116 6.498572 22 6 0 3.494654 1.102129 6.824901 23 6 0 2.469367 1.153469 5.877530 24 1 0 1.483054 0.788978 6.155240 25 1 0 3.296677 0.702637 7.816591 26 1 0 5.570844 1.522714 7.233326 27 1 0 6.005947 2.435306 4.960440 28 1 0 4.198990 2.529293 3.295575 29 6 0 -0.219591 -1.328190 -0.040470 30 1 0 -1.297614 -1.489668 0.099353 31 1 0 0.043597 -1.820759 -0.987150 32 1 0 0.301472 -1.847226 0.762563 33 1 0 -0.474498 0.652162 -0.907863 34 1 0 0.877964 1.984281 0.307487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343216 0.000000 3 C 2.628266 1.511081 0.000000 4 H 3.279666 2.097445 1.103890 0.000000 5 C 3.196310 2.616787 1.540445 2.129573 0.000000 6 H 3.154477 2.873901 2.194276 2.506613 1.096353 7 H 4.261300 3.530177 2.174572 2.422912 1.095510 8 H 3.274133 2.982291 2.205225 3.069031 1.095465 9 Si 3.957240 2.821767 1.928095 2.460910 2.869235 10 C 4.235577 3.584279 3.123388 4.031748 3.559796 11 H 5.232033 4.546462 4.086814 4.891156 4.579762 12 H 3.648808 3.257101 3.282023 4.272798 3.839364 13 H 4.497346 4.006226 3.378087 4.339437 3.313213 14 C 4.582396 3.399967 3.133901 3.278599 4.490670 15 H 5.568041 4.435931 4.085384 4.257199 5.315715 16 H 4.918268 3.649649 3.331288 3.102431 4.744049 17 H 4.147330 3.153377 3.387273 3.663283 4.817347 18 C 5.586085 4.420014 3.104900 3.199757 3.472242 19 C 6.205146 4.947767 3.608023 3.244077 4.034781 20 C 7.520884 6.292336 4.897611 4.489494 5.074553 21 C 8.231506 7.079218 5.639608 5.450708 5.583302 22 C 7.793913 6.737327 5.343415 5.433675 5.199922 23 C 6.530063 5.498678 4.189297 4.454586 4.188598 24 H 6.457835 5.571658 4.408206 4.911294 4.324189 25 H 8.577618 7.597106 6.228303 6.413380 5.951228 26 H 9.276562 8.131284 6.676551 6.437956 6.540180 27 H 8.132064 6.883891 5.537044 4.943221 5.755457 28 H 5.855597 4.552707 3.363069 2.722873 4.054503 29 C 1.505374 2.602480 3.399624 4.156138 3.267894 30 H 2.148348 3.300820 4.164644 5.037066 4.061385 31 H 2.151007 3.298884 4.133785 4.700174 3.923875 32 H 2.188605 2.847455 3.131265 3.933815 2.541811 33 H 1.091779 2.059476 3.530695 4.054725 4.267888 34 H 2.048964 1.092054 2.167903 2.394167 3.545473 6 7 8 9 10 6 H 0.000000 7 H 1.768517 0.000000 8 H 1.770886 1.763716 0.000000 9 Si 3.860064 3.032188 3.085158 0.000000 10 C 4.564002 3.886299 3.136908 1.891794 0.000000 11 H 5.615452 4.773515 4.170962 2.511935 1.096354 12 H 4.697204 4.423906 3.350956 2.485960 1.096248 13 H 4.299218 3.553289 2.642219 2.522466 1.095987 14 C 5.317878 4.730914 4.824161 1.896031 3.092257 15 H 6.226139 5.437504 5.549663 2.498722 3.320951 16 H 5.452641 4.898474 5.292224 2.518930 4.056430 17 H 5.547177 5.273960 5.061022 2.516450 3.288760 18 C 4.464554 2.977460 3.813394 1.895717 3.110787 19 C 4.830036 3.392395 4.664147 2.878338 4.429042 20 C 5.802308 4.233670 5.671689 4.192736 5.554520 21 C 6.389029 4.667010 5.962331 4.726223 5.685482 22 C 6.126738 4.376885 5.333012 4.209825 4.742854 23 C 5.211668 3.566875 4.245233 2.901872 3.358804 24 H 5.385781 3.873671 4.104422 3.031812 2.823662 25 H 6.874843 5.131521 5.934350 5.057528 5.269460 26 H 7.287011 5.567786 6.919251 5.813274 6.729106 27 H 6.353711 4.912963 6.470267 5.032572 6.532229 28 H 4.705717 3.582931 4.852691 2.992067 4.788012 29 C 2.995117 4.346877 3.023791 4.784034 4.704080 30 H 3.942816 5.119110 3.576007 5.239908 4.773611 31 H 3.361961 4.958847 3.828951 5.711527 5.779764 32 H 2.271232 3.550736 2.151758 4.509354 4.408344 33 H 4.191433 5.316227 4.351398 4.687996 4.925668 34 H 3.834946 4.326337 3.989553 3.018190 3.978575 11 12 13 14 15 11 H 0.000000 12 H 1.770308 0.000000 13 H 1.770581 1.767237 0.000000 14 C 3.272823 3.321292 4.060583 0.000000 15 H 3.129515 3.675654 4.314003 1.096440 0.000000 16 H 4.302093 4.313989 4.939250 1.096711 1.766886 17 H 3.522003 3.146944 4.321753 1.095981 1.770123 18 C 3.374269 4.052898 3.322289 3.079126 3.257404 19 C 4.711954 5.281869 4.678835 3.578190 3.808546 20 C 5.719189 6.495081 5.667472 4.870455 4.932054 21 C 5.704321 6.728038 5.624153 5.615462 5.515716 22 C 4.670078 5.828684 4.567470 5.322287 5.158904 23 C 3.367585 4.438914 3.265832 4.169851 4.097184 24 H 2.702953 3.912069 2.567818 4.393800 4.266824 25 H 5.079574 6.362591 4.960738 6.209458 5.959105 26 H 6.702350 7.784658 6.618035 6.652900 6.503108 27 H 6.725668 7.424782 6.684393 5.509390 5.606701 28 H 5.175792 5.477517 5.170306 3.329514 3.756857 29 C 5.749652 4.139439 4.625578 5.787713 6.712096 30 H 5.735662 4.043460 4.672165 6.188266 7.021215 31 H 6.833939 5.228031 5.685373 6.645558 7.622769 32 H 5.483697 4.060476 4.114869 5.821719 6.702898 33 H 5.827765 4.189747 5.318910 4.940434 5.908650 34 H 4.780999 3.622331 4.627259 2.932073 3.995575 16 17 18 19 20 16 H 0.000000 17 H 1.770723 0.000000 18 C 3.316349 4.045234 0.000000 19 C 3.363397 4.612155 1.408687 0.000000 20 C 4.611321 5.936314 2.447521 1.395076 0.000000 21 C 5.577798 6.678682 2.830666 2.417128 1.396616 22 C 5.558597 6.315203 2.446262 2.782744 2.413051 23 C 4.572375 5.088112 1.406489 2.403631 2.784617 24 H 5.016828 5.164619 2.163435 3.397172 3.871994 25 H 6.536600 7.162770 3.426050 3.870036 3.400302 26 H 6.564683 7.727161 3.917738 3.403402 2.158262 27 H 5.055689 6.560298 3.427906 2.155074 1.087290 28 H 2.822049 4.288802 2.167407 1.089034 2.141063 29 C 6.206275 5.445702 6.229338 6.948149 8.165002 30 H 6.747662 5.737955 6.778782 7.645482 8.876192 31 H 6.945930 6.285316 7.084483 7.671929 8.856438 32 H 6.255677 5.672563 5.713046 6.459185 7.581437 33 H 5.239965 4.294916 6.418431 6.999173 8.350364 34 H 3.034327 2.508537 4.655670 5.046968 6.424418 21 22 23 24 25 21 C 0.000000 22 C 1.395080 0.000000 23 C 2.418387 1.396911 0.000000 24 H 3.394689 2.143138 1.087561 0.000000 25 H 2.156033 1.087308 2.155840 2.461051 0.000000 26 H 1.087071 2.157376 3.404950 4.290765 2.486877 27 H 2.157375 3.400025 3.871893 4.959284 4.301149 28 H 3.394322 3.871567 3.398674 4.310764 4.958874 29 C 8.718684 8.175291 6.957862 6.765221 8.844309 30 H 9.332055 8.655417 7.386722 7.042593 9.244971 31 H 9.477602 9.026695 7.864746 7.739283 9.718843 32 H 8.031125 7.459694 6.314018 6.117733 8.076655 33 H 9.121124 8.703578 7.413448 7.330631 9.504757 34 H 7.325352 7.078273 5.852196 5.999258 7.992461 26 27 28 29 30 26 H 0.000000 27 H 2.487599 0.000000 28 H 4.289647 2.458801 0.000000 29 C 9.724449 8.827815 6.747832 0.000000 30 H 10.351026 9.611327 7.522005 1.098982 0.000000 31 H 10.454927 9.435971 7.384578 1.099134 1.757543 32 H 8.999641 8.276671 6.384412 1.088930 1.767703 33 H 10.177573 8.922598 6.560031 2.176957 2.505882 34 H 8.378748 6.938992 4.500547 3.506874 4.104240 31 32 33 34 31 H 0.000000 32 H 1.768813 0.000000 33 H 2.527855 3.104738 0.000000 34 H 4.104946 3.901266 2.254056 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1579078 0.3142840 0.3038251 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9054666203 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000028 0.000011 0.000014 Rot= 1.000000 0.000004 0.000001 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) = -796.935375108 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 -0.002008166 0.000390203 0.001767066 2 6 0.003128881 -0.000207873 -0.002663794 3 6 -0.000505411 -0.002352730 -0.000079441 4 1 -0.000614498 0.002168608 0.000976981 5 6 0.000001755 -0.000000991 0.000000581 6 1 0.000001964 0.000000806 0.000000242 7 1 0.000001446 0.000001329 0.000000296 8 1 0.000001944 -0.000000639 0.000000302 9 14 -0.000001402 0.000000432 -0.000000430 10 6 0.000000406 -0.000000280 0.000000580 11 1 -0.000001026 -0.000002350 -0.000000052 12 1 -0.000000240 -0.000002887 -0.000000146 13 1 0.000000936 -0.000001648 0.000000124 14 6 -0.000001403 -0.000001436 -0.000001499 15 1 -0.000003066 -0.000000656 -0.000000342 16 1 -0.000002823 0.000000028 -0.000000286 17 1 -0.000002552 -0.000001119 -0.000000014 18 6 -0.000000577 0.000000998 0.000000581 19 6 -0.000000471 0.000002015 0.000000178 20 6 -0.000001305 0.000003882 -0.000000550 21 6 -0.000000782 0.000001919 0.000000229 22 6 0.000001209 0.000002728 0.000000423 23 6 -0.000000617 0.000001199 -0.000001663 24 1 0.000000213 0.000000109 0.000000203 25 1 0.000000195 0.000002113 0.000000080 26 1 -0.000000248 0.000003985 -0.000000279 27 1 -0.000001175 0.000003971 -0.000000251 28 1 -0.000001294 0.000001943 -0.000000143 29 6 0.000001171 -0.000003169 -0.000000816 30 1 0.000002428 -0.000002793 0.000000690 31 1 0.000002565 -0.000001854 0.000000895 32 1 0.000002451 -0.000001726 0.000000579 33 1 -0.000000004 -0.000002358 0.000000113 34 1 -0.000000504 -0.000001762 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128881 RMS 0.000594655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918451 RMS 0.000231946 Search for a local minimum. Step number 6 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 5 6 DE= -8.23D-09 DEPred=-8.11D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.11D-03 DXMaxT set to 7.43D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00030 0.00109 0.00115 0.00131 0.00184 Eigenvalues --- 0.00421 0.01319 0.01358 0.01952 0.02010 Eigenvalues --- 0.02079 0.02137 0.02146 0.02239 0.02258 Eigenvalues --- 0.02309 0.02478 0.02536 0.02869 0.03000 Eigenvalues --- 0.03180 0.03400 0.03978 0.04161 0.05037 Eigenvalues --- 0.05189 0.05243 0.05438 0.05577 0.05618 Eigenvalues --- 0.06933 0.06990 0.08455 0.09657 0.11993 Eigenvalues --- 0.12304 0.13108 0.13624 0.13880 0.14660 Eigenvalues --- 0.14703 0.15051 0.15544 0.15945 0.15973 Eigenvalues --- 0.15993 0.16008 0.16017 0.16094 0.16234 Eigenvalues --- 0.16249 0.16341 0.16637 0.16880 0.17314 Eigenvalues --- 0.18403 0.18635 0.19486 0.19787 0.20063 Eigenvalues --- 0.20381 0.21988 0.22007 0.23297 0.28603 Eigenvalues --- 0.30644 0.33190 0.33735 0.33816 0.33882 Eigenvalues --- 0.34005 0.34051 0.34080 0.34110 0.34133 Eigenvalues --- 0.34250 0.34288 0.34461 0.34518 0.34729 Eigenvalues --- 0.34782 0.34963 0.35099 0.35127 0.35131 Eigenvalues --- 0.35153 0.35157 0.41314 0.41409 0.43831 Eigenvalues --- 0.45532 0.46012 0.46062 0.46733 0.63552 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.99160098D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94745 0.09650 -0.02777 -0.01487 -0.00131 Iteration 1 RMS(Cart)= 0.00009950 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 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 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R2 2.84474 0.00000 0.00000 0.00000 0.00000 2.84474 R3 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R4 2.85553 0.00000 0.00000 0.00000 0.00000 2.85553 R5 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R6 2.08605 0.00000 0.00000 0.00000 0.00000 2.08605 R7 2.91102 0.00000 0.00000 0.00000 0.00000 2.91102 R8 3.64357 0.00000 0.00000 0.00001 0.00000 3.64357 R9 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R10 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 R11 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R12 3.57497 0.00000 0.00000 0.00000 0.00000 3.57497 R13 3.58298 0.00000 0.00000 0.00000 0.00000 3.58298 R14 3.58239 0.00000 0.00000 0.00000 0.00000 3.58239 R15 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R16 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R18 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R19 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R20 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 R21 2.66203 0.00000 0.00000 0.00000 0.00000 2.66203 R22 2.65788 0.00000 0.00000 0.00000 0.00000 2.65788 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63978 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R33 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 R34 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 A1 2.30267 0.00000 0.00000 0.00000 0.00000 2.30267 A2 2.00927 0.00000 0.00000 0.00000 0.00000 2.00927 A3 1.97112 0.00000 0.00000 0.00000 0.00000 1.97111 A4 2.33884 0.00001 0.00000 0.00000 0.00000 2.33883 A5 1.99273 0.00003 0.00000 0.00000 0.00000 1.99273 A6 1.95069 -0.00001 0.00000 0.00000 0.00000 1.95070 A7 1.84312 -0.00001 0.00000 0.00001 0.00000 1.84313 A8 2.06086 0.00019 0.00000 0.00000 0.00000 2.06086 A9 1.91412 -0.00022 0.00000 -0.00001 -0.00001 1.91411 A10 1.85192 0.00063 0.00000 0.00000 0.00000 1.85191 A11 1.83703 -0.00069 0.00000 0.00001 0.00001 1.83703 A12 1.93970 0.00003 0.00000 0.00000 0.00000 1.93970 A13 1.94666 0.00000 0.00000 0.00000 0.00000 1.94665 A14 1.92027 0.00000 0.00000 0.00000 0.00000 1.92026 A15 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A16 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A17 1.88134 0.00000 0.00000 0.00000 0.00000 1.88134 A18 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A19 1.91462 0.00000 0.00000 -0.00001 -0.00001 1.91461 A20 1.92105 0.00000 0.00000 0.00000 0.00000 1.92105 A21 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A22 1.91018 0.00000 0.00000 0.00001 0.00000 1.91019 A23 1.92747 0.00000 0.00000 0.00000 0.00000 1.92746 A24 1.89535 0.00000 0.00000 0.00000 0.00000 1.89535 A25 1.94828 0.00000 0.00000 0.00001 0.00001 1.94829 A26 1.91492 0.00000 0.00000 0.00000 0.00000 1.91493 A27 1.96242 0.00000 0.00000 0.00000 -0.00001 1.96241 A28 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A29 1.88021 0.00000 0.00000 0.00000 0.00000 1.88021 A30 1.87518 0.00000 0.00000 0.00000 -0.00001 1.87517 A31 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A32 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A33 1.94946 0.00000 0.00000 0.00000 0.00000 1.94947 A34 1.87350 0.00000 0.00000 0.00000 0.00000 1.87350 A35 1.87941 0.00000 0.00000 -0.00001 0.00000 1.87940 A36 1.88000 0.00000 0.00000 0.00000 0.00000 1.88000 A37 2.10224 0.00000 0.00001 0.00000 0.00000 2.10225 A38 2.13441 0.00000 0.00000 0.00000 0.00000 2.13441 A39 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A40 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A47 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A49 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A53 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A54 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A55 1.92302 0.00000 0.00000 0.00000 0.00000 1.92302 A56 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A57 1.99121 0.00000 0.00000 0.00000 0.00000 1.99121 A58 1.85315 0.00000 0.00000 0.00000 0.00000 1.85315 A59 1.88128 0.00000 0.00000 0.00000 0.00000 1.88128 A60 1.88281 0.00000 0.00000 0.00000 0.00000 1.88281 D1 0.05134 -0.00050 0.00000 -0.00001 -0.00001 0.05133 D2 -3.14141 0.00049 0.00000 -0.00001 -0.00001 -3.14143 D3 -3.10897 -0.00050 0.00000 -0.00001 -0.00001 -3.10897 D4 -0.01853 0.00049 0.00000 -0.00001 -0.00001 -0.01854 D5 2.12942 0.00000 0.00001 -0.00001 0.00000 2.12942 D6 -2.11258 0.00000 0.00001 -0.00001 0.00001 -2.11257 D7 0.01074 0.00000 0.00002 -0.00001 0.00000 0.01074 D8 -0.99378 0.00000 0.00001 -0.00001 0.00000 -0.99378 D9 1.04742 0.00000 0.00001 -0.00001 0.00000 1.04742 D10 -3.11245 0.00000 0.00001 -0.00001 0.00000 -3.11245 D11 2.18166 0.00192 0.00000 0.00000 0.00000 2.18166 D12 0.11539 0.00100 0.00000 0.00000 0.00000 0.11539 D13 -2.13018 0.00101 0.00000 0.00001 0.00001 -2.13017 D14 -0.90968 0.00095 0.00000 0.00000 0.00000 -0.90967 D15 -2.97595 0.00003 0.00000 0.00000 0.00001 -2.97594 D16 1.06167 0.00004 0.00000 0.00001 0.00001 1.06168 D17 0.94055 0.00024 0.00001 0.00001 0.00002 0.94057 D18 3.02275 0.00024 0.00000 0.00001 0.00002 3.02276 D19 -1.17561 0.00024 0.00000 0.00001 0.00002 -1.17559 D20 -1.12108 -0.00034 0.00001 0.00001 0.00002 -1.12106 D21 0.96112 -0.00034 0.00001 0.00001 0.00001 0.96114 D22 3.04595 -0.00034 0.00001 0.00001 0.00002 3.04597 D23 -3.10911 0.00011 0.00001 0.00000 0.00001 -3.10910 D24 -1.02691 0.00011 0.00001 0.00000 0.00001 -1.02690 D25 1.05792 0.00011 0.00001 0.00000 0.00001 1.05793 D26 1.20731 0.00019 0.00000 -0.00003 -0.00004 1.20727 D27 -0.89549 0.00019 0.00000 -0.00004 -0.00004 -0.89553 D28 -2.96803 0.00019 -0.00001 -0.00004 -0.00004 -2.96807 D29 -3.10058 -0.00028 -0.00001 -0.00003 -0.00003 -3.10061 D30 1.07980 -0.00028 0.00000 -0.00003 -0.00004 1.07977 D31 -0.99273 -0.00028 -0.00001 -0.00003 -0.00004 -0.99277 D32 -1.10323 0.00009 -0.00001 -0.00003 -0.00003 -1.10327 D33 3.07715 0.00009 -0.00001 -0.00003 -0.00004 3.07711 D34 1.00461 0.00009 -0.00001 -0.00003 -0.00004 1.00457 D35 -3.06882 0.00000 0.00000 0.00002 0.00002 -3.06880 D36 -0.98679 0.00000 0.00000 0.00003 0.00003 -0.98676 D37 1.09890 0.00000 0.00000 0.00002 0.00002 1.09892 D38 -0.95943 0.00000 0.00000 0.00002 0.00002 -0.95942 D39 1.12259 0.00000 0.00000 0.00002 0.00003 1.12262 D40 -3.07490 0.00000 0.00000 0.00001 0.00002 -3.07488 D41 1.12624 0.00000 0.00000 0.00002 0.00002 1.12626 D42 -3.07491 0.00000 0.00000 0.00003 0.00003 -3.07488 D43 -0.98922 0.00000 0.00000 0.00002 0.00002 -0.98920 D44 -3.07739 0.00000 0.00003 -0.00003 0.00000 -3.07738 D45 -0.99300 0.00000 0.00004 -0.00003 0.00001 -0.99300 D46 1.11566 0.00000 0.00003 -0.00002 0.00001 1.11567 D47 1.10032 0.00000 0.00003 -0.00002 0.00001 1.10034 D48 -3.09848 0.00000 0.00004 -0.00003 0.00001 -3.09847 D49 -0.98982 0.00000 0.00004 -0.00002 0.00002 -0.98980 D50 -1.00502 0.00000 0.00004 -0.00003 0.00001 -1.00501 D51 1.07936 0.00000 0.00004 -0.00003 0.00001 1.07937 D52 -3.09517 0.00000 0.00004 -0.00002 0.00002 -3.09515 D53 1.05464 0.00000 0.00009 0.00004 0.00014 1.05478 D54 -2.09083 0.00000 0.00010 0.00006 0.00015 -2.09067 D55 -3.12865 0.00000 0.00009 0.00004 0.00013 -3.12853 D56 0.00906 0.00000 0.00009 0.00005 0.00014 0.00921 D57 -1.03403 0.00000 0.00009 0.00005 0.00013 -1.03389 D58 2.10369 0.00000 0.00009 0.00006 0.00015 2.10384 D59 3.13852 0.00000 0.00000 0.00001 0.00002 3.13854 D60 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00191 D61 0.00061 0.00000 0.00000 0.00000 0.00000 0.00062 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.13683 0.00000 0.00000 -0.00001 -0.00002 -3.13685 D64 0.00281 0.00000 0.00000 -0.00002 -0.00002 0.00280 D65 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D66 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D67 -0.00124 0.00000 0.00000 0.00000 0.00001 -0.00123 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13923 0.00000 0.00000 0.00001 0.00001 3.13923 D70 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D71 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D72 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D73 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14087 D74 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D75 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D76 -3.14086 0.00000 0.00000 0.00001 0.00001 -3.14085 D77 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D78 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D79 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00200 D80 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D81 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D82 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.112546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5054 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5404 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9281 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8918 -DE/DX = 0.0 ! ! R13 R(9,14) 1.896 -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) 1.0962 -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) 1.096 -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) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0991 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.9333 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.1228 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.9366 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.0054 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.1752 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.7665 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6033 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.0784 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 109.6707 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 106.107 -DE/DX = 0.0006 ! ! A11 A(4,3,9) 105.2539 -DE/DX = -0.0007 ! ! A12 A(5,3,9) 111.1363 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.5353 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.0232 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.4714 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5797 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.7928 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.2189 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.6997 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.0683 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5788 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4455 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.4357 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5953 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6283 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.7171 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4382 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6854 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7283 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.44 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.359 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8424 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.696 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3439 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.682 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7158 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4496 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2925 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2575 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6038 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8524 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5438 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9551 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9794 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0655 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6211 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1661 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2128 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0371 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0678 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8951 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5253 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7798 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6948 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.1812 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.3831 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.0878 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1778 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7896 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8773 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 2.9417 -DE/DX = -0.0005 ! ! D2 D(29,1,2,34) -179.9896 -DE/DX = 0.0005 ! ! D3 D(33,1,2,3) -178.1307 -DE/DX = -0.0005 ! ! D4 D(33,1,2,34) -1.062 -DE/DX = 0.0005 ! ! D5 D(2,1,29,30) 122.0065 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.0417 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.6154 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -56.9392 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.0126 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -178.3303 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 125.0 -DE/DX = 0.0019 ! ! D12 D(1,2,3,5) 6.6113 -DE/DX = 0.001 ! ! D13 D(1,2,3,9) -122.0501 -DE/DX = 0.001 ! ! D14 D(34,2,3,4) -52.1205 -DE/DX = 0.0009 ! ! D15 D(34,2,3,5) -170.5093 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 60.8293 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.8896 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 173.1908 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -67.3573 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -64.2329 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 55.0683 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) 174.5202 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) -178.1388 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -58.8377 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 60.6143 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.1738 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -51.3081 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -170.0557 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -177.65 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 61.8682 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -56.8795 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -63.2105 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.3076 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 57.56 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -175.8306 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.539 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.9624 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.9716 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.3199 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.1786 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.529 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.1794 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.6779 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.3212 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.895 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.9223 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.0439 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.5299 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.7126 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.5836 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.8426 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.3401 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.4266 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.7955 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -179.2586 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.5193 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -59.2454 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 120.5325 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.824 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.1104 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0352 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8993 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.7273 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.1612 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0573 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9459 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0709 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9841 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8644 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0806 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0137 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.962 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9588 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.017 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.077 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9579 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9473 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0178 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1142 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9961 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9206 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01084412 RMS(Int)= 0.00514339 Iteration 2 RMS(Cart)= 0.00009966 RMS(Int)= 0.00514324 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00514324 Iteration 1 RMS(Cart)= 0.00665479 RMS(Int)= 0.00314486 Iteration 2 RMS(Cart)= 0.00407859 RMS(Int)= 0.00349863 Iteration 3 RMS(Cart)= 0.00249780 RMS(Int)= 0.00399909 Iteration 4 RMS(Cart)= 0.00152898 RMS(Int)= 0.00437646 Iteration 5 RMS(Cart)= 0.00093567 RMS(Int)= 0.00462713 Iteration 6 RMS(Cart)= 0.00057249 RMS(Int)= 0.00478664 Iteration 7 RMS(Cart)= 0.00035024 RMS(Int)= 0.00488628 Iteration 8 RMS(Cart)= 0.00021426 RMS(Int)= 0.00494795 Iteration 9 RMS(Cart)= 0.00013107 RMS(Int)= 0.00498593 Iteration 10 RMS(Cart)= 0.00008018 RMS(Int)= 0.00500926 Iteration 11 RMS(Cart)= 0.00004904 RMS(Int)= 0.00502357 Iteration 12 RMS(Cart)= 0.00003000 RMS(Int)= 0.00503233 Iteration 13 RMS(Cart)= 0.00001835 RMS(Int)= 0.00503769 Iteration 14 RMS(Cart)= 0.00001122 RMS(Int)= 0.00504098 Iteration 15 RMS(Cart)= 0.00000687 RMS(Int)= 0.00504299 Iteration 16 RMS(Cart)= 0.00000420 RMS(Int)= 0.00504422 Iteration 17 RMS(Cart)= 0.00000257 RMS(Int)= 0.00504497 Iteration 18 RMS(Cart)= 0.00000157 RMS(Int)= 0.00504543 Iteration 19 RMS(Cart)= 0.00000096 RMS(Int)= 0.00504571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075196 0.161146 -0.103342 2 6 0 0.907398 0.937806 0.609838 3 6 0 1.860463 0.681911 1.754201 4 1 0 2.817428 1.141155 1.450764 5 6 0 2.147525 -0.775658 2.161709 6 1 0 2.492533 -1.371561 1.308551 7 1 0 2.933317 -0.804058 2.924521 8 1 0 1.267689 -1.273456 2.583786 9 14 0 1.318584 1.737850 3.273721 10 6 0 -0.302897 1.061090 3.974934 11 1 0 -0.678937 1.682972 4.795821 12 1 0 -1.068092 1.047325 3.190042 13 1 0 -0.200542 0.037062 4.351871 14 6 0 1.076768 3.545900 2.756596 15 1 0 0.832241 4.162844 3.629393 16 1 0 1.983055 3.965356 2.303298 17 1 0 0.260884 3.654686 2.032938 18 6 0 2.688500 1.661286 4.581864 19 6 0 3.984189 2.128845 4.286926 20 6 0 5.009230 2.087309 5.232344 21 6 0 4.761497 1.574171 6.507434 22 6 0 3.486813 1.105454 6.826406 23 6 0 2.466860 1.149134 5.872906 24 1 0 1.481474 0.777905 6.144934 25 1 0 3.285715 0.705104 7.817122 26 1 0 5.557551 1.540743 7.246969 27 1 0 5.999822 2.455181 4.976210 28 1 0 4.202214 2.535669 3.300541 29 6 0 -0.260115 -1.303605 -0.011859 30 1 0 -1.339264 -1.436243 0.148508 31 1 0 -0.026807 -1.809685 -0.959299 32 1 0 0.261944 -1.830049 0.785692 33 1 0 -0.479837 0.676351 -0.889786 34 1 0 0.912189 1.986706 0.305907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343275 0.000000 3 C 2.628468 1.511086 0.000000 4 H 3.300834 2.096836 1.103975 0.000000 5 C 3.209768 2.623390 1.540447 2.151368 0.000000 6 H 3.191575 2.886872 2.194280 2.537621 1.096362 7 H 4.274159 3.534996 2.174573 2.443203 1.095518 8 H 3.271205 2.985960 2.205233 3.084765 1.095473 9 Si 3.928940 2.811657 1.928103 2.434287 2.870790 10 C 4.193470 3.578251 3.123389 4.014259 3.558932 11 H 5.185217 4.538081 4.086824 4.869039 4.579552 12 H 3.597054 3.251462 3.282012 4.258070 3.836786 13 H 4.465462 4.005206 3.378086 4.329386 3.312211 14 C 4.543011 3.382219 3.133912 3.243130 4.491801 15 H 5.524492 4.418623 4.085398 4.221137 5.317224 16 H 4.889157 3.631928 3.331298 3.065796 4.745978 17 H 4.099145 3.134426 3.387290 3.632174 4.817047 18 C 5.570542 4.412792 3.104916 3.176625 3.476852 19 C 6.198914 4.940263 3.608120 3.221907 4.040548 20 C 7.518267 6.286011 4.897689 4.472085 5.080820 21 C 8.225596 7.073944 5.639624 5.434779 5.589264 22 C 7.781533 6.732547 5.343376 5.417276 5.204966 23 C 6.512428 5.493311 4.189242 4.436023 4.192825 24 H 6.434203 5.567083 4.408105 4.894073 4.327039 25 H 8.563707 7.593120 6.228234 6.398433 5.955823 26 H 9.272895 8.126436 6.676568 6.423701 6.546286 27 H 8.134226 6.877529 5.537158 4.927784 5.761937 28 H 5.852953 4.544101 3.363240 2.698884 4.059997 29 C 1.505424 2.602599 3.399720 4.193732 3.286313 30 H 2.148436 3.300974 4.159697 5.061318 4.080080 31 H 2.151103 3.299036 4.139194 4.754528 3.941779 32 H 2.188633 2.847553 3.131009 3.975032 2.561363 33 H 1.091784 2.059527 3.530963 4.070157 4.280535 34 H 2.049563 1.092057 2.167780 2.378149 3.549748 6 7 8 9 10 6 H 0.000000 7 H 1.768534 0.000000 8 H 1.770901 1.763732 0.000000 9 Si 3.861151 3.031600 3.089752 0.000000 10 C 4.565284 3.880106 3.138812 1.891799 0.000000 11 H 5.616890 4.768171 4.174078 2.511950 1.096358 12 H 4.697773 4.416944 3.348051 2.485971 1.096252 13 H 4.301008 3.544838 2.645616 2.522465 1.095989 14 C 5.318143 4.732558 4.826231 1.896032 3.092265 15 H 6.226758 5.438885 5.553041 2.498725 3.320966 16 H 5.452685 4.902675 5.294863 2.518933 4.056440 17 H 5.546905 5.274203 5.060007 2.516453 3.288759 18 C 4.466670 2.980711 3.824099 1.895724 3.110797 19 C 4.832039 3.400353 4.675010 2.878352 4.429058 20 C 5.804627 4.242105 5.684076 4.192754 5.554538 21 C 6.391707 4.672845 5.975842 4.726239 5.685499 22 C 6.129512 4.379189 5.346358 4.209834 4.742864 23 C 5.214202 3.567284 4.257378 2.901876 3.358810 24 H 5.388232 3.870596 4.115284 3.031813 2.823663 25 H 6.877731 5.132182 5.947683 5.057534 5.269466 26 H 7.289764 5.573890 6.933102 5.813294 6.729125 27 H 6.355843 4.922957 6.482245 5.032595 6.532251 28 H 4.707173 3.592390 4.861544 2.992082 4.788028 29 C 3.053714 4.366908 3.012054 4.747397 4.635530 30 H 4.004067 5.134283 3.571174 5.187098 4.685325 31 H 3.417919 4.985748 3.810080 5.684501 5.715263 32 H 2.336476 3.572602 2.134118 4.476235 4.341543 33 H 4.226300 5.328243 4.349862 4.657885 4.883117 34 H 3.844572 4.327870 3.992965 3.005830 3.974287 11 12 13 14 15 11 H 0.000000 12 H 1.770315 0.000000 13 H 1.770586 1.767235 0.000000 14 C 3.272833 3.321321 4.060587 0.000000 15 H 3.129533 3.675697 4.314011 1.096444 0.000000 16 H 4.302110 4.314014 4.939255 1.096713 1.766891 17 H 3.521994 3.146966 4.321755 1.095984 1.770125 18 C 3.374297 4.052913 3.322283 3.079132 3.257405 19 C 4.711955 5.281893 4.678862 3.578136 3.808448 20 C 5.719202 6.495106 5.667492 4.870428 4.931990 21 C 5.704365 6.728058 5.624143 5.615491 5.515741 22 C 4.670146 5.828694 4.567425 5.322353 5.158999 23 C 3.367660 4.438920 3.265775 4.169920 4.097288 24 H 2.703077 3.912066 2.567704 4.393907 4.266996 25 H 5.079660 6.362595 4.960669 6.209549 5.959242 26 H 6.702397 7.784681 6.618027 6.652934 6.503139 27 H 6.725672 7.424813 6.684430 5.509339 5.606596 28 H 5.175770 5.477545 5.170357 3.329393 3.756669 29 C 5.675284 4.053625 4.565422 5.741890 6.658380 30 H 5.635873 3.936061 4.597344 6.120545 6.941309 31 H 6.763530 5.144300 5.625761 6.611206 7.580578 32 H 5.413660 3.978590 4.051867 5.783530 6.657825 33 H 5.777461 4.138679 5.287879 4.894224 5.856634 34 H 4.773182 3.622456 4.626997 2.909304 3.973353 16 17 18 19 20 16 H 0.000000 17 H 1.770730 0.000000 18 C 3.316362 4.045243 0.000000 19 C 3.363346 4.612121 1.408691 0.000000 20 C 4.611302 5.936300 2.447530 1.395079 0.000000 21 C 5.577837 6.678711 2.830676 2.417132 1.396617 22 C 5.558672 6.315262 2.446266 2.782745 2.413053 23 C 4.572447 5.088170 1.406489 2.403633 2.784625 24 H 5.016931 5.164709 2.163437 3.397178 3.872004 25 H 6.536698 7.162850 3.426053 3.870037 3.400305 26 H 6.564728 7.727196 3.917750 3.403408 2.158265 27 H 5.055641 6.560264 3.427919 2.155082 1.087293 28 H 2.821908 4.288718 2.167410 1.089035 2.141066 29 C 6.176870 5.388626 6.211860 6.948050 8.171044 30 H 6.697626 5.659426 6.743309 7.627288 8.863644 31 H 6.930742 6.236634 7.079903 7.689148 8.881704 32 H 6.233143 5.624761 5.699870 6.464256 7.593098 33 H 5.203765 4.238096 6.399017 6.988249 8.342729 34 H 3.008552 2.487769 4.641659 5.030498 6.408249 21 22 23 24 25 21 C 0.000000 22 C 1.395084 0.000000 23 C 2.418396 1.396916 0.000000 24 H 3.394701 2.143146 1.087564 0.000000 25 H 2.156036 1.087308 2.155844 2.461056 0.000000 26 H 1.087074 2.157384 3.404963 4.290781 2.486886 27 H 2.157377 3.400030 3.871904 4.959298 4.301154 28 H 3.394325 3.871568 3.398675 4.310769 4.958875 29 C 8.717762 8.161183 6.934175 6.728441 8.826141 30 H 9.312241 8.622387 7.344351 6.986855 9.207793 31 H 9.493706 9.025561 7.851880 7.709777 9.711979 32 H 8.035735 7.450314 6.294199 6.083597 8.062953 33 H 9.110243 8.686660 7.391925 7.303721 9.486330 34 H 7.310698 7.065565 5.840378 5.989952 7.980883 26 27 28 29 30 26 H 0.000000 27 H 2.487599 0.000000 28 H 4.289652 2.458808 0.000000 29 C 9.727597 8.842856 6.754584 0.000000 30 H 10.335214 9.607917 7.511283 1.099033 0.000000 31 H 10.476319 9.473099 7.410328 1.099178 1.757623 32 H 9.008540 8.297402 6.396068 1.088933 1.767754 33 H 10.168776 8.919648 6.552671 2.176985 2.505938 34 H 8.364008 6.922081 4.482573 3.507338 4.100048 31 32 33 34 31 H 0.000000 32 H 1.768837 0.000000 33 H 2.527933 3.104756 0.000000 34 H 4.110358 3.901362 2.254871 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1658731 0.3144343 0.3048387 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.4989655356 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008733 -0.005355 -0.004874 Rot= 1.000000 0.000187 0.000374 -0.000048 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) = -796.935593948 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 -0.001786745 0.000400868 0.001399119 2 6 0.001626321 -0.000652777 -0.000972505 3 6 -0.001848459 0.000813276 0.000725513 4 1 0.000418197 -0.001050839 0.000167097 5 6 0.001037094 0.001079162 -0.001132299 6 1 -0.000185179 -0.000231301 -0.000186198 7 1 0.000040162 -0.000037934 -0.000070101 8 1 0.000076420 0.000420484 -0.000028215 9 14 -0.001156157 -0.000548665 0.000811565 10 6 -0.000045461 0.000183711 0.000210942 11 1 -0.000076016 -0.000051040 0.000040161 12 1 0.000043811 0.000036389 0.000002137 13 1 0.000025281 -0.000009318 0.000012536 14 6 0.000067269 -0.000004794 -0.000076680 15 1 0.000045421 -0.000043345 0.000016020 16 1 0.000004483 0.000071085 -0.000002934 17 1 0.000017233 -0.000011395 0.000055370 18 6 0.000046058 0.000044995 -0.000065557 19 6 -0.000001998 -0.000017251 0.000038465 20 6 0.000018470 0.000004604 -0.000007372 21 6 0.000001882 0.000007636 -0.000007317 22 6 -0.000004175 -0.000000650 -0.000014686 23 6 -0.000013908 -0.000024694 0.000018373 24 1 0.000008510 0.000012603 -0.000007609 25 1 -0.000001162 0.000003387 -0.000001629 26 1 -0.000002628 0.000006059 -0.000003442 27 1 -0.000003565 0.000001256 0.000000514 28 1 0.000023430 0.000025681 0.000007601 29 6 0.000423805 0.000081287 -0.000361456 30 1 0.000065661 0.000038849 0.000037788 31 1 -0.000034138 -0.000102444 0.000058489 32 1 0.000260269 -0.000044103 0.000114368 33 1 -0.000002830 -0.000005227 0.000019525 34 1 0.000912646 -0.000395554 -0.000797581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848459 RMS 0.000480512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357375 RMS 0.000291832 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 --- 0.00030 0.00109 0.00115 0.00131 0.00184 Eigenvalues --- 0.00422 0.01317 0.01358 0.01952 0.02010 Eigenvalues --- 0.02079 0.02137 0.02146 0.02239 0.02258 Eigenvalues --- 0.02308 0.02478 0.02536 0.02853 0.03001 Eigenvalues --- 0.03178 0.03374 0.03975 0.04161 0.05057 Eigenvalues --- 0.05191 0.05244 0.05454 0.05582 0.05629 Eigenvalues --- 0.06933 0.06990 0.08455 0.09661 0.11995 Eigenvalues --- 0.12320 0.13108 0.13620 0.13876 0.14655 Eigenvalues --- 0.14699 0.15044 0.15544 0.15944 0.15973 Eigenvalues --- 0.15992 0.16007 0.16017 0.16094 0.16228 Eigenvalues --- 0.16250 0.16339 0.16628 0.16882 0.17315 Eigenvalues --- 0.18422 0.18632 0.19480 0.19788 0.20062 Eigenvalues --- 0.20380 0.21988 0.22007 0.23297 0.28601 Eigenvalues --- 0.30640 0.33189 0.33734 0.33816 0.33882 Eigenvalues --- 0.34005 0.34051 0.34080 0.34110 0.34133 Eigenvalues --- 0.34250 0.34288 0.34461 0.34518 0.34729 Eigenvalues --- 0.34782 0.34964 0.35099 0.35127 0.35131 Eigenvalues --- 0.35153 0.35157 0.41314 0.41409 0.43831 Eigenvalues --- 0.45530 0.46012 0.46056 0.46729 0.63545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.16600926D-04 EMin= 3.00001308D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02724852 RMS(Int)= 0.00028875 Iteration 2 RMS(Cart)= 0.00039836 RMS(Int)= 0.00003582 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003582 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53842 -0.00022 0.00000 0.00013 0.00013 2.53855 R2 2.84484 -0.00015 0.00000 -0.00040 -0.00040 2.84443 R3 2.06317 -0.00001 0.00000 -0.00012 -0.00012 2.06305 R4 2.85554 -0.00065 0.00000 -0.00116 -0.00116 2.85438 R5 2.06369 -0.00015 0.00000 -0.00001 -0.00001 2.06368 R6 2.08621 -0.00012 0.00000 -0.00064 -0.00064 2.08557 R7 2.91102 -0.00136 0.00000 -0.00030 -0.00030 2.91072 R8 3.64359 0.00091 0.00000 0.00061 0.00061 3.64420 R9 2.07182 0.00021 0.00000 0.00026 0.00026 2.07208 R10 2.07023 -0.00002 0.00000 -0.00010 -0.00010 2.07013 R11 2.07014 -0.00026 0.00000 -0.00023 -0.00023 2.06992 R12 3.57498 0.00008 0.00000 -0.00027 -0.00027 3.57471 R13 3.58298 0.00000 0.00000 -0.00023 -0.00023 3.58275 R14 3.58240 0.00002 0.00000 0.00008 0.00008 3.58248 R15 2.07182 0.00003 0.00000 0.00007 0.00007 2.07188 R16 2.07162 -0.00003 0.00000 -0.00019 -0.00019 2.07143 R17 2.07112 0.00001 0.00000 -0.00003 -0.00003 2.07108 R18 2.07198 -0.00002 0.00000 -0.00009 -0.00009 2.07189 R19 2.07249 0.00003 0.00000 0.00006 0.00006 2.07254 R20 2.07111 -0.00005 0.00000 -0.00001 -0.00001 2.07110 R21 2.66204 0.00003 0.00000 -0.00005 -0.00005 2.66199 R22 2.65788 0.00000 0.00000 0.00012 0.00012 2.65800 R23 2.63632 -0.00001 0.00000 0.00001 0.00001 2.63633 R24 2.05798 0.00001 0.00000 -0.00013 -0.00013 2.05785 R25 2.63922 -0.00002 0.00000 -0.00002 -0.00002 2.63920 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63633 0.00000 0.00000 0.00007 0.00007 2.63640 R28 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05426 R29 2.63979 -0.00001 0.00000 -0.00014 -0.00014 2.63965 R30 2.05471 0.00000 0.00000 -0.00002 -0.00002 2.05470 R31 2.05520 -0.00001 0.00000 -0.00002 -0.00002 2.05518 R32 2.07687 -0.00006 0.00000 0.00001 0.00001 2.07688 R33 2.07714 -0.00001 0.00000 -0.00008 -0.00008 2.07707 R34 2.05779 0.00023 0.00000 0.00021 0.00021 2.05800 A1 2.30271 -0.00087 0.00000 -0.00253 -0.00253 2.30018 A2 2.00927 0.00043 0.00000 0.00103 0.00103 2.01030 A3 1.97109 0.00044 0.00000 0.00153 0.00153 1.97261 A4 2.33909 -0.00104 0.00000 -0.00145 -0.00152 2.33757 A5 1.99357 0.00050 0.00000 0.00128 0.00121 1.99478 A6 1.95051 0.00054 0.00000 0.00007 0.00000 1.95051 A7 1.84225 0.00033 0.00000 0.00029 -0.00009 1.84215 A8 2.06929 -0.00064 0.00000 -0.00647 -0.00654 2.06276 A9 1.90374 0.00053 0.00000 0.00761 0.00758 1.91132 A10 1.88051 -0.00071 0.00000 -0.02550 -0.02556 1.85495 A11 1.80535 0.00053 0.00000 0.02691 0.02691 1.83226 A12 1.94130 0.00009 0.00000 0.00107 0.00114 1.94244 A13 1.94665 0.00018 0.00000 -0.00106 -0.00106 1.94559 A14 1.92026 0.00014 0.00000 -0.00099 -0.00099 1.91927 A15 1.96300 -0.00053 0.00000 0.00194 0.00194 1.96494 A16 1.87763 -0.00001 0.00000 0.00183 0.00183 1.87945 A17 1.88134 0.00010 0.00000 -0.00029 -0.00029 1.88105 A18 1.87133 0.00014 0.00000 -0.00142 -0.00142 1.86991 A19 1.91461 0.00029 0.00000 0.00113 0.00113 1.91574 A20 1.92106 -0.00007 0.00000 -0.00207 -0.00207 1.91899 A21 1.89506 -0.00014 0.00000 -0.00002 -0.00002 1.89505 A22 1.91019 -0.00006 0.00000 -0.00005 -0.00005 1.91014 A23 1.92747 -0.00005 0.00000 -0.00068 -0.00068 1.92679 A24 1.89535 0.00003 0.00000 0.00166 0.00166 1.89701 A25 1.94829 0.00015 0.00000 -0.00097 -0.00097 1.94732 A26 1.91493 -0.00008 0.00000 0.00028 0.00028 1.91521 A27 1.96241 -0.00004 0.00000 0.00043 0.00043 1.96284 A28 1.87947 -0.00003 0.00000 -0.00028 -0.00028 1.87919 A29 1.88021 -0.00005 0.00000 -0.00025 -0.00025 1.87997 A30 1.87517 0.00005 0.00000 0.00081 0.00081 1.87599 A31 1.92613 -0.00009 0.00000 0.00137 0.00137 1.92750 A32 1.95202 0.00010 0.00000 -0.00031 -0.00031 1.95171 A33 1.94946 -0.00001 0.00000 -0.00192 -0.00192 1.94754 A34 1.87350 -0.00002 0.00000 0.00006 0.00006 1.87356 A35 1.87940 0.00004 0.00000 0.00085 0.00085 1.88025 A36 1.88000 -0.00002 0.00000 0.00004 0.00003 1.88003 A37 2.10225 0.00006 0.00000 0.00096 0.00096 2.10321 A38 2.13440 -0.00004 0.00000 -0.00089 -0.00089 2.13351 A39 2.04653 -0.00002 0.00000 -0.00007 -0.00007 2.04646 A40 2.12239 0.00002 0.00000 0.00003 0.00003 2.12242 A41 2.09182 0.00002 0.00000 0.00006 0.00006 2.09187 A42 2.06898 -0.00004 0.00000 -0.00008 -0.00008 2.06890 A43 2.09361 -0.00001 0.00000 0.00000 0.00000 2.09361 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A47 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 A48 2.09811 0.00000 0.00000 0.00001 0.00001 2.09812 A49 2.09505 0.00001 0.00000 -0.00003 -0.00003 2.09501 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09256 -0.00001 0.00000 0.00004 0.00004 2.09260 A52 2.12102 0.00000 0.00000 0.00007 0.00007 2.12109 A53 2.09055 -0.00001 0.00000 -0.00020 -0.00020 2.09035 A54 2.07162 0.00001 0.00000 0.00013 0.00013 2.07175 A55 1.92303 -0.00002 0.00000 0.00073 0.00073 1.92376 A56 1.92658 0.00021 0.00000 0.00087 0.00087 1.92744 A57 1.99118 -0.00020 0.00000 -0.00111 -0.00111 1.99007 A58 1.85316 -0.00002 0.00000 -0.00021 -0.00021 1.85295 A59 1.88129 0.00010 0.00000 -0.00037 -0.00037 1.88093 A60 1.88279 -0.00005 0.00000 0.00011 0.00011 1.88290 D1 0.02880 -0.00052 0.00000 0.00796 0.00796 0.03676 D2 -3.11889 -0.00040 0.00000 -0.01629 -0.01629 -3.13518 D3 -3.13151 -0.00031 0.00000 0.01046 0.01046 -3.12105 D4 0.00399 -0.00019 0.00000 -0.01379 -0.01379 -0.00980 D5 2.12942 0.00001 0.00000 -0.01311 -0.01311 2.11631 D6 -2.11255 0.00010 0.00000 -0.01240 -0.01240 -2.12494 D7 0.01074 0.00004 0.00000 -0.01240 -0.01240 -0.00165 D8 -0.99378 -0.00020 0.00000 -0.01556 -0.01556 -1.00934 D9 1.04744 -0.00011 0.00000 -0.01485 -0.01485 1.03259 D10 -3.11245 -0.00017 0.00000 -0.01485 -0.01485 -3.12730 D11 2.26892 0.00004 0.00000 0.00000 0.00000 2.26892 D12 0.16095 0.00111 0.00000 0.03736 0.03738 0.19833 D13 -2.08428 0.00102 0.00000 0.03410 0.03412 -2.05016 D14 -0.86668 -0.00008 0.00000 0.02381 0.02380 -0.84289 D15 -2.97465 0.00100 0.00000 0.06117 0.06117 -2.91348 D16 1.06330 0.00090 0.00000 0.05791 0.05792 1.12121 D17 0.95140 -0.00049 0.00000 -0.04595 -0.04589 0.90552 D18 3.03360 -0.00030 0.00000 -0.04500 -0.04493 2.98867 D19 -1.16476 -0.00037 0.00000 -0.04619 -0.04613 -1.21088 D20 -1.13692 0.00008 0.00000 -0.02133 -0.02142 -1.15834 D21 0.94528 0.00027 0.00000 -0.02038 -0.02046 0.92482 D22 3.03011 0.00019 0.00000 -0.02158 -0.02166 3.00845 D23 -3.10410 -0.00020 0.00000 -0.03969 -0.03967 3.13941 D24 -1.02191 -0.00001 0.00000 -0.03874 -0.03872 -1.06062 D25 1.06292 -0.00009 0.00000 -0.03993 -0.03992 1.02301 D26 1.21556 -0.00039 0.00000 -0.00708 -0.00712 1.20844 D27 -0.88725 -0.00045 0.00000 -0.00643 -0.00647 -0.89372 D28 -2.95979 -0.00036 0.00000 -0.00723 -0.00728 -2.96707 D29 -3.11316 0.00044 0.00000 0.00891 0.00895 -3.10421 D30 1.06722 0.00038 0.00000 0.00955 0.00960 1.07682 D31 -1.00532 0.00047 0.00000 0.00875 0.00880 -0.99652 D32 -1.09898 -0.00005 0.00000 -0.00564 -0.00564 -1.10462 D33 3.08140 -0.00011 0.00000 -0.00499 -0.00499 3.07641 D34 1.00886 -0.00003 0.00000 -0.00579 -0.00580 1.00307 D35 -3.06880 -0.00003 0.00000 -0.00485 -0.00485 -3.07365 D36 -0.98676 -0.00002 0.00000 -0.00563 -0.00563 -0.99239 D37 1.09892 -0.00004 0.00000 -0.00413 -0.00413 1.09479 D38 -0.95942 0.00002 0.00000 -0.00672 -0.00672 -0.96614 D39 1.12262 0.00003 0.00000 -0.00750 -0.00750 1.11513 D40 -3.07488 0.00001 0.00000 -0.00600 -0.00600 -3.08088 D41 1.12626 0.00000 0.00000 -0.00512 -0.00512 1.12114 D42 -3.07488 0.00000 0.00000 -0.00590 -0.00590 -3.08078 D43 -0.98920 -0.00002 0.00000 -0.00440 -0.00440 -0.99360 D44 -3.07738 0.00017 0.00000 -0.00264 -0.00264 -3.08002 D45 -0.99300 0.00014 0.00000 -0.00185 -0.00185 -0.99485 D46 1.11567 0.00019 0.00000 -0.00337 -0.00337 1.11229 D47 1.10034 -0.00010 0.00000 -0.00271 -0.00271 1.09762 D48 -3.09847 -0.00013 0.00000 -0.00192 -0.00192 -3.10039 D49 -0.98980 -0.00009 0.00000 -0.00344 -0.00344 -0.99324 D50 -1.00501 -0.00003 0.00000 -0.00287 -0.00287 -1.00788 D51 1.07937 -0.00005 0.00000 -0.00207 -0.00208 1.07729 D52 -3.09515 -0.00001 0.00000 -0.00360 -0.00360 -3.09875 D53 1.05478 -0.00012 0.00000 -0.01356 -0.01356 1.04122 D54 -2.09067 -0.00012 0.00000 -0.01405 -0.01405 -2.10473 D55 -3.12853 0.00011 0.00000 -0.01260 -0.01260 -3.14112 D56 0.00921 0.00011 0.00000 -0.01309 -0.01309 -0.00388 D57 -1.03390 0.00003 0.00000 -0.01203 -0.01203 -1.04593 D58 2.10384 0.00003 0.00000 -0.01252 -0.01252 2.09132 D59 3.13854 0.00001 0.00000 -0.00080 -0.00080 3.13773 D60 -0.00191 0.00001 0.00000 -0.00116 -0.00116 -0.00307 D61 0.00062 0.00000 0.00000 -0.00034 -0.00034 0.00028 D62 -3.13983 0.00001 0.00000 -0.00069 -0.00069 -3.14053 D63 -3.13685 -0.00001 0.00000 0.00089 0.00089 -3.13596 D64 0.00280 -0.00001 0.00000 0.00136 0.00136 0.00415 D65 0.00100 0.00000 0.00000 0.00042 0.00042 0.00142 D66 3.14065 0.00000 0.00000 0.00088 0.00088 3.14153 D67 -0.00123 0.00000 0.00000 -0.00033 -0.00033 -0.00156 D68 3.14131 0.00000 0.00000 -0.00005 -0.00005 3.14126 D69 3.13923 -0.00001 0.00000 0.00002 0.00002 3.13925 D70 -0.00141 0.00000 0.00000 0.00030 0.00030 -0.00111 D71 0.00023 0.00000 0.00000 0.00093 0.00093 0.00116 D72 -3.14093 0.00000 0.00000 0.00029 0.00029 -3.14064 D73 3.14087 0.00000 0.00000 0.00065 0.00065 3.14152 D74 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D75 0.00135 0.00000 0.00000 -0.00085 -0.00085 0.00051 D76 -3.14085 0.00000 0.00000 -0.00073 -0.00073 -3.14159 D77 -3.14067 0.00000 0.00000 -0.00021 -0.00021 -3.14088 D78 0.00031 0.00000 0.00000 -0.00010 -0.00010 0.00021 D79 -0.00200 0.00000 0.00000 0.00017 0.00017 -0.00183 D80 3.14152 0.00000 0.00000 -0.00029 -0.00029 3.14123 D81 3.14021 0.00000 0.00000 0.00006 0.00006 3.14026 D82 0.00054 0.00000 0.00000 -0.00041 -0.00041 0.00013 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.107125 0.001800 NO RMS Displacement 0.027266 0.001200 NO Predicted change in Energy=-1.627697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076851 0.160746 -0.100384 2 6 0 0.918937 0.942774 0.595238 3 6 0 1.869995 0.698030 1.742897 4 1 0 2.831735 1.139341 1.429352 5 6 0 2.172393 -0.759395 2.139073 6 1 0 2.484358 -1.354451 1.272532 7 1 0 2.986214 -0.786668 2.871874 8 1 0 1.310681 -1.258813 2.594957 9 14 0 1.318202 1.738715 3.269768 10 6 0 -0.301044 1.048691 3.962780 11 1 0 -0.678323 1.660423 4.790744 12 1 0 -1.066482 1.042256 3.178168 13 1 0 -0.195728 0.020935 4.328535 14 6 0 1.067341 3.548272 2.762767 15 1 0 0.814319 4.159318 3.637230 16 1 0 1.973129 3.975875 2.316058 17 1 0 0.254633 3.654183 2.035127 18 6 0 2.685149 1.659060 4.580889 19 6 0 3.983598 2.120834 4.289112 20 6 0 5.005466 2.077275 5.237876 21 6 0 4.751562 1.568240 6.513386 22 6 0 3.474176 1.104584 6.829089 23 6 0 2.457538 1.150175 5.872250 24 1 0 1.469997 0.782699 6.141505 25 1 0 3.268456 0.706819 7.819889 26 1 0 5.545058 1.533512 7.255592 27 1 0 5.998330 2.440627 4.984087 28 1 0 4.206516 2.524350 3.302537 29 6 0 -0.278846 -1.295943 0.030740 30 1 0 -1.358012 -1.409301 0.205196 31 1 0 -0.062481 -1.829577 -0.905487 32 1 0 0.243817 -1.809143 0.836635 33 1 0 -0.466576 0.662335 -0.903473 34 1 0 0.953628 1.979866 0.254920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343342 0.000000 3 C 2.627114 1.510474 0.000000 4 H 3.299565 2.095992 1.103635 0.000000 5 C 3.202050 2.617624 1.540288 2.131580 0.000000 6 H 3.158609 2.861208 2.193482 2.522749 1.096498 7 H 4.265712 3.528126 2.173675 2.411274 1.095466 8 H 3.286693 2.999887 2.206371 3.069753 1.095352 9 Si 3.922864 2.818873 1.928428 2.457064 2.872050 10 C 4.176189 3.583282 3.124781 4.029985 3.565526 11 H 5.171311 4.546266 4.087725 4.887842 4.584045 12 H 3.582342 3.259342 3.286547 4.273626 3.849153 13 H 4.439501 4.003720 3.378046 4.338390 3.318231 14 C 4.544671 3.392466 3.131815 3.270173 4.490671 15 H 5.522879 4.428410 4.084539 4.250289 5.318137 16 H 4.897986 3.643109 3.329176 3.093441 4.742764 17 H 4.098306 3.141069 3.381365 3.651417 4.813344 18 C 5.564395 4.417916 3.105198 3.197465 3.474811 19 C 6.194538 4.942133 3.602069 3.235482 4.024780 20 C 7.514077 6.288155 4.893708 4.484382 5.067108 21 C 8.220458 7.078467 5.640768 5.451339 5.586109 22 C 7.774976 6.739163 5.348648 5.437932 5.212035 23 C 6.505306 5.500651 4.195378 4.458642 4.202901 24 H 6.425641 5.575873 4.417569 4.917917 4.346364 25 H 8.556592 7.600756 6.235832 6.420028 5.968485 26 H 9.268018 8.130822 6.677868 6.439143 6.543016 27 H 8.131028 6.877920 5.530380 4.935261 5.742128 28 H 5.849840 4.543019 3.350709 2.705012 4.034140 29 C 1.505210 2.600999 3.394839 4.190757 3.277426 30 H 2.148781 3.296800 4.150350 5.054515 4.077501 31 H 2.151509 3.301710 4.139711 4.758407 3.925468 32 H 2.187771 2.843783 3.122768 3.967643 2.552982 33 H 1.091721 2.060201 3.530455 4.067980 4.271130 34 H 2.050409 1.092053 2.167235 2.369190 3.541041 6 7 8 9 10 6 H 0.000000 7 H 1.769783 0.000000 8 H 1.770727 1.762673 0.000000 9 Si 3.862195 3.052563 3.072556 0.000000 10 C 4.557520 3.919781 3.129404 1.891655 0.000000 11 H 5.609798 4.806157 4.159273 2.511098 1.096394 12 H 4.688723 4.456806 3.359458 2.485994 1.096153 13 H 4.291119 3.591496 2.629128 2.522646 1.095970 14 C 5.316524 4.741906 4.816164 1.895910 3.091992 15 H 6.227558 5.455793 5.539752 2.499649 3.320545 16 H 5.455518 4.900723 5.283803 2.518606 4.056102 17 H 5.535308 5.280420 5.056300 2.514862 3.288345 18 C 4.479598 2.998826 3.787753 1.895766 3.109978 19 C 4.839947 3.384805 4.629974 2.879134 4.428786 20 C 5.818650 4.228181 5.636129 4.193327 5.553640 21 C 6.414740 4.682164 5.931777 4.726318 5.683692 22 C 6.156454 4.412991 5.309824 4.209408 4.740373 23 C 5.237488 3.610141 4.226009 2.901273 3.356509 24 H 5.413247 3.930943 4.095260 3.030492 2.820316 25 H 6.908801 5.176197 5.915785 5.056867 5.266451 26 H 7.314726 5.581030 6.888290 5.813365 6.727152 27 H 6.366023 4.893844 6.431784 5.033405 6.531666 28 H 4.704449 3.554918 4.816518 2.993435 4.788694 29 C 3.029978 4.357984 3.017148 4.717098 4.578071 30 H 3.988236 5.135284 3.585461 5.144291 4.612846 31 H 3.384657 4.964943 3.803216 5.663193 5.660509 32 H 2.327396 3.564883 2.129027 4.434155 4.270464 33 H 4.184547 5.317387 4.369034 4.664757 4.884371 34 H 3.807405 4.316661 4.011521 3.046370 4.023619 11 12 13 14 15 11 H 0.000000 12 H 1.770085 0.000000 13 H 1.770440 1.767669 0.000000 14 C 3.274754 3.317511 4.060675 0.000000 15 H 3.130983 3.669363 4.315590 1.096396 0.000000 16 H 4.302975 4.311448 4.939186 1.096742 1.766915 17 H 3.526885 3.142300 4.320074 1.095980 1.770634 18 C 3.370013 4.052507 3.323641 3.080908 3.262176 19 C 4.711382 5.282124 4.677382 3.587737 3.824225 20 C 5.716568 6.494784 5.666380 4.878404 4.945977 21 C 5.697337 6.726810 5.625247 5.617931 5.521580 22 C 4.659083 5.826722 4.571133 5.319722 5.156957 23 C 3.356133 4.437166 3.270789 4.165622 4.092729 24 H 2.685187 3.909279 2.577166 4.384791 4.254746 25 H 5.065782 6.360015 4.965941 6.204293 5.952914 26 H 6.694927 7.783263 6.619077 6.655424 6.509016 27 H 6.724864 7.424847 6.682141 5.520488 5.625113 28 H 5.179072 5.478739 5.167157 3.345771 3.780495 29 C 5.617590 3.999231 4.495789 5.722116 6.630358 30 H 5.559896 3.864413 4.516460 6.082848 6.892561 31 H 6.708682 5.092316 5.553120 6.607106 7.567822 32 H 5.340712 3.915371 3.966831 5.752396 6.617501 33 H 5.784905 4.142948 5.278130 4.911501 5.872611 34 H 4.831046 3.674960 4.663986 2.960088 4.026094 16 17 18 19 20 16 H 0.000000 17 H 1.770772 0.000000 18 C 3.317238 4.045841 0.000000 19 C 3.372848 4.619176 1.408665 0.000000 20 C 4.619175 5.942614 2.447531 1.395086 0.000000 21 C 5.579782 6.680444 2.830699 2.417131 1.396607 22 C 5.555620 6.312526 2.446305 2.782761 2.413077 23 C 4.567903 5.083932 1.406551 2.403615 2.784580 24 H 5.008349 5.156052 2.163360 3.397080 3.871953 25 H 6.531214 7.157762 3.426095 3.870045 3.400315 26 H 6.566796 7.729107 3.917764 3.403396 2.158243 27 H 5.067308 6.569561 3.427912 2.155087 1.087295 28 H 2.840438 4.301189 2.167364 1.088967 2.140966 29 C 6.171396 5.367114 6.182327 6.926509 8.149652 30 H 6.674755 5.620333 6.701395 7.594276 8.830512 31 H 6.944446 6.230521 7.058356 7.678566 8.870654 32 H 6.216561 5.593248 5.657559 6.430418 7.559660 33 H 5.224661 4.255192 6.403519 6.992439 8.346344 34 H 3.044950 2.541862 4.670663 5.047306 6.423140 21 22 23 24 25 21 C 0.000000 22 C 1.395120 0.000000 23 C 2.418343 1.396843 0.000000 24 H 3.394708 2.143155 1.087554 0.000000 25 H 2.156061 1.087300 2.155794 2.461136 0.000000 26 H 1.087065 2.157415 3.404903 4.290808 2.486919 27 H 2.157370 3.400059 3.871861 4.959248 4.301171 28 H 3.394227 3.871515 3.398634 4.310641 4.958815 29 C 8.690987 8.128054 6.898879 6.687350 8.790066 30 H 9.272859 8.575874 7.295536 6.931253 9.157824 31 H 9.474168 8.996717 7.820943 7.670240 9.677843 32 H 7.996998 7.405033 6.246242 6.030158 8.015257 33 H 9.113694 8.690087 7.395867 7.307292 9.489441 34 H 7.332267 7.094997 5.874056 6.029239 8.012979 26 27 28 29 30 26 H 0.000000 27 H 2.487578 0.000000 28 H 4.289533 2.458702 0.000000 29 C 9.701657 8.826128 6.739270 0.000000 30 H 10.296631 9.579953 7.485393 1.099038 0.000000 31 H 10.457441 9.468640 7.408676 1.099136 1.757455 32 H 8.971036 8.268997 6.368894 1.089045 1.767610 33 H 10.171972 8.923042 6.557088 2.177808 2.513062 34 H 8.383905 6.930103 4.490625 3.507160 4.102756 31 32 33 34 31 H 0.000000 32 H 1.768962 0.000000 33 H 2.524465 3.104969 0.000000 34 H 4.109852 3.898565 2.257153 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1649988 0.3150768 0.3057793 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.7709599382 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001811 0.004876 -0.003743 Rot= 1.000000 -0.000341 0.000262 -0.000040 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) = -796.935758267 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 -0.001514400 0.000507990 0.001449453 2 6 0.002239461 -0.000343884 -0.002171188 3 6 -0.000271590 -0.001559468 -0.000039206 4 1 -0.000531373 0.001594640 0.000841029 5 6 -0.000007809 -0.000014464 -0.000076022 6 1 -0.000032032 -0.000037681 -0.000003054 7 1 -0.000010544 -0.000024453 -0.000014494 8 1 0.000000834 -0.000042932 -0.000012900 9 14 -0.000026309 -0.000011008 0.000022474 10 6 0.000012039 0.000020137 0.000023008 11 1 -0.000010977 -0.000011155 -0.000006779 12 1 -0.000005966 -0.000000026 0.000000644 13 1 0.000000465 -0.000008209 -0.000000872 14 6 0.000042138 -0.000029059 -0.000029039 15 1 -0.000019072 -0.000003535 0.000007448 16 1 -0.000006913 -0.000008467 0.000014929 17 1 -0.000009809 0.000011341 0.000003027 18 6 -0.000020992 0.000001526 0.000052729 19 6 -0.000017628 -0.000021156 0.000012698 20 6 -0.000014936 0.000043470 0.000021729 21 6 -0.000005493 -0.000058677 -0.000010151 22 6 0.000046303 0.000044401 0.000021211 23 6 -0.000024422 -0.000008900 -0.000065206 24 1 0.000013017 0.000014683 0.000018059 25 1 -0.000000731 0.000004634 0.000007123 26 1 0.000002288 -0.000000724 0.000002092 27 1 -0.000005899 0.000005055 0.000000182 28 1 0.000001691 0.000023439 -0.000044067 29 6 0.000058076 -0.000005974 -0.000018537 30 1 -0.000003319 0.000002791 -0.000001161 31 1 0.000007114 0.000011308 0.000031221 32 1 0.000087410 -0.000018707 0.000040090 33 1 -0.000004407 -0.000008222 0.000003291 34 1 0.000033786 -0.000068713 -0.000079759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239461 RMS 0.000449492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434534 RMS 0.000184202 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= -1.64D-04 DEPred=-1.63D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.2495D+00 4.9907D-01 Trust test= 1.01D+00 RLast= 1.66D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00109 0.00115 0.00131 0.00184 Eigenvalues --- 0.00432 0.01319 0.01362 0.01930 0.02009 Eigenvalues --- 0.02079 0.02137 0.02146 0.02240 0.02259 Eigenvalues --- 0.02310 0.02477 0.02535 0.02877 0.02974 Eigenvalues --- 0.03158 0.03402 0.03968 0.04160 0.04994 Eigenvalues --- 0.05190 0.05242 0.05443 0.05581 0.05619 Eigenvalues --- 0.06934 0.06988 0.08454 0.09658 0.11990 Eigenvalues --- 0.12320 0.13108 0.13629 0.13874 0.14663 Eigenvalues --- 0.14701 0.15055 0.15541 0.15946 0.15973 Eigenvalues --- 0.15992 0.16008 0.16018 0.16094 0.16237 Eigenvalues --- 0.16248 0.16349 0.16639 0.16870 0.17331 Eigenvalues --- 0.18400 0.18625 0.19485 0.19787 0.20064 Eigenvalues --- 0.20377 0.21988 0.22006 0.23298 0.28622 Eigenvalues --- 0.30649 0.33190 0.33734 0.33808 0.33888 Eigenvalues --- 0.34004 0.34051 0.34080 0.34110 0.34129 Eigenvalues --- 0.34248 0.34288 0.34461 0.34521 0.34723 Eigenvalues --- 0.34782 0.34958 0.35098 0.35127 0.35131 Eigenvalues --- 0.35153 0.35156 0.41314 0.41409 0.43831 Eigenvalues --- 0.45438 0.45837 0.46012 0.46621 0.63323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.36410223D-06 EMin= 3.00456410D-04 Quartic linear search produced a step of 0.04084. Iteration 1 RMS(Cart)= 0.00278912 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53855 -0.00020 0.00001 -0.00017 -0.00016 2.53839 R2 2.84443 -0.00003 -0.00002 0.00003 0.00002 2.84445 R3 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R4 2.85438 0.00002 -0.00005 0.00037 0.00033 2.85471 R5 2.06368 -0.00004 0.00000 -0.00013 -0.00013 2.06355 R6 2.08557 -0.00006 -0.00003 -0.00019 -0.00022 2.08535 R7 2.91072 0.00008 -0.00001 0.00034 0.00032 2.91105 R8 3.64420 0.00004 0.00003 0.00000 0.00003 3.64423 R9 2.07208 0.00001 0.00001 -0.00001 0.00000 2.07208 R10 2.07013 -0.00002 0.00000 0.00000 0.00000 2.07013 R11 2.06992 0.00002 -0.00001 0.00003 0.00002 2.06994 R12 3.57471 0.00001 -0.00001 -0.00005 -0.00006 3.57465 R13 3.58275 -0.00003 -0.00001 -0.00011 -0.00012 3.58263 R14 3.58248 0.00000 0.00000 -0.00001 -0.00001 3.58247 R15 2.07188 -0.00001 0.00000 0.00000 0.00000 2.07188 R16 2.07143 0.00000 -0.00001 0.00000 -0.00001 2.07142 R17 2.07108 0.00001 0.00000 -0.00001 -0.00001 2.07107 R18 2.07189 0.00001 0.00000 0.00004 0.00004 2.07192 R19 2.07254 -0.00001 0.00000 -0.00004 -0.00004 2.07250 R20 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 R21 2.66199 -0.00001 0.00000 0.00003 0.00002 2.66202 R22 2.65800 -0.00002 0.00000 -0.00009 -0.00009 2.65791 R23 2.63633 0.00000 0.00000 -0.00001 -0.00001 2.63632 R24 2.05785 0.00005 -0.00001 0.00013 0.00012 2.05797 R25 2.63920 0.00000 0.00000 0.00001 0.00001 2.63922 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63640 -0.00003 0.00000 -0.00007 -0.00006 2.63633 R28 2.05426 0.00000 0.00000 0.00001 0.00001 2.05426 R29 2.63965 0.00004 -0.00001 0.00010 0.00010 2.63975 R30 2.05470 0.00001 0.00000 0.00001 0.00001 2.05471 R31 2.05518 -0.00001 0.00000 -0.00001 -0.00001 2.05517 R32 2.07688 0.00001 0.00000 0.00008 0.00008 2.07696 R33 2.07707 -0.00003 0.00000 -0.00011 -0.00011 2.07696 R34 2.05800 0.00008 0.00001 0.00001 0.00002 2.05801 A1 2.30018 -0.00029 -0.00010 -0.00018 -0.00029 2.29989 A2 2.01030 0.00015 0.00004 0.00020 0.00024 2.01054 A3 1.97261 0.00014 0.00006 -0.00001 0.00005 1.97267 A4 2.33757 -0.00043 -0.00006 -0.00099 -0.00106 2.33651 A5 1.99478 0.00019 0.00005 0.00011 0.00015 1.99493 A6 1.95051 0.00026 0.00000 0.00088 0.00088 1.95139 A7 1.84215 0.00006 0.00000 0.00075 0.00073 1.84288 A8 2.06276 -0.00010 -0.00027 -0.00076 -0.00103 2.06173 A9 1.91132 -0.00005 0.00031 0.00063 0.00094 1.91226 A10 1.85495 0.00051 -0.00104 0.00023 -0.00082 1.85414 A11 1.83226 -0.00059 0.00110 -0.00098 0.00012 1.83239 A12 1.94244 0.00012 0.00005 0.00008 0.00013 1.94257 A13 1.94559 0.00002 -0.00004 0.00015 0.00011 1.94570 A14 1.91927 0.00003 -0.00004 0.00026 0.00022 1.91949 A15 1.96494 0.00003 0.00008 0.00021 0.00029 1.96523 A16 1.87945 -0.00002 0.00007 -0.00023 -0.00015 1.87930 A17 1.88105 -0.00005 -0.00001 -0.00032 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1.88003 0.00000 0.00000 0.00014 0.00015 1.88018 A37 2.10321 -0.00008 0.00004 -0.00056 -0.00053 2.10268 A38 2.13351 0.00008 -0.00004 0.00055 0.00052 2.13403 A39 2.04646 0.00000 0.00000 0.00001 0.00001 2.04647 A40 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A41 2.09187 -0.00001 0.00000 -0.00001 -0.00001 2.09186 A42 2.06890 0.00000 0.00000 0.00001 0.00001 2.06890 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09404 0.00000 0.00000 -0.00002 -0.00002 2.09402 A45 2.09554 0.00000 0.00000 0.00002 0.00002 2.09555 A46 2.08778 -0.00001 0.00000 -0.00002 -0.00002 2.08776 A47 2.09728 0.00000 0.00000 0.00002 0.00002 2.09730 A48 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A49 2.09501 0.00001 0.00000 0.00003 0.00003 2.09504 A50 2.09558 -0.00001 0.00000 -0.00001 -0.00001 2.09556 A51 2.09260 0.00000 0.00000 -0.00002 -0.00002 2.09258 A52 2.12109 -0.00001 0.00000 -0.00003 -0.00003 2.12106 A53 2.09035 0.00002 -0.00001 0.00013 0.00012 2.09047 A54 2.07175 -0.00001 0.00001 -0.00010 -0.00009 2.07166 A55 1.92376 0.00001 0.00003 0.00018 0.00021 1.92398 A56 1.92744 0.00000 0.00004 -0.00037 -0.00034 1.92710 A57 1.99007 -0.00005 -0.00005 0.00013 0.00008 1.99016 A58 1.85295 0.00001 -0.00001 -0.00003 -0.00004 1.85291 A59 1.88093 0.00004 -0.00001 0.00023 0.00022 1.88114 A60 1.88290 0.00000 0.00000 -0.00015 -0.00014 1.88276 D1 0.03676 -0.00043 0.00033 -0.00131 -0.00099 0.03578 D2 -3.13518 0.00030 -0.00067 -0.00140 -0.00207 -3.13725 D3 -3.12105 -0.00040 0.00043 -0.00068 -0.00026 -3.12130 D4 -0.00980 0.00033 -0.00056 -0.00078 -0.00134 -0.01114 D5 2.11631 0.00000 -0.00054 -0.00266 -0.00320 2.11311 D6 -2.12494 0.00002 -0.00051 -0.00282 -0.00332 -2.12827 D7 -0.00165 -0.00001 -0.00051 -0.00320 -0.00370 -0.00535 D8 -1.00934 -0.00002 -0.00064 -0.00328 -0.00392 -1.01325 D9 1.03259 -0.00001 -0.00061 -0.00343 -0.00404 1.02855 D10 -3.12730 -0.00004 -0.00061 -0.00381 -0.00442 -3.13172 D11 2.26892 0.00143 0.00000 0.00000 0.00000 2.26893 D12 0.19833 0.00079 0.00153 -0.00041 0.00112 0.19945 D13 -2.05016 0.00076 0.00139 -0.00047 0.00093 -2.04923 D14 -0.84289 0.00071 0.00097 0.00010 0.00107 -0.84182 D15 -2.91348 0.00007 0.00250 -0.00031 0.00219 -2.91129 D16 1.12121 0.00004 0.00237 -0.00037 0.00200 1.12321 D17 0.90552 0.00013 -0.00187 0.00090 -0.00097 0.90455 D18 2.98867 0.00015 -0.00183 0.00088 -0.00095 2.98772 D19 -1.21088 0.00016 -0.00188 0.00105 -0.00083 -1.21171 D20 -1.15834 -0.00027 -0.00087 0.00022 -0.00066 -1.15900 D21 0.92482 -0.00026 -0.00084 0.00020 -0.00064 0.92418 D22 3.00845 -0.00024 -0.00088 0.00037 -0.00052 3.00793 D23 3.13941 0.00008 -0.00162 0.00121 -0.00041 3.13900 D24 -1.06062 0.00010 -0.00158 0.00119 -0.00039 -1.06102 D25 1.02301 0.00011 -0.00163 0.00136 -0.00027 1.02274 D26 1.20844 0.00006 -0.00029 0.00227 0.00198 1.21042 D27 -0.89372 0.00005 -0.00026 0.00167 0.00141 -0.89231 D28 -2.96707 0.00007 -0.00030 0.00252 0.00222 -2.96485 D29 -3.10421 -0.00019 0.00037 0.00293 0.00330 -3.10091 D30 1.07682 -0.00020 0.00039 0.00233 0.00272 1.07955 D31 -0.99652 -0.00017 0.00036 0.00317 0.00353 -0.99299 D32 -1.10462 0.00014 -0.00023 0.00270 0.00247 -1.10215 D33 3.07641 0.00013 -0.00020 0.00210 0.00190 3.07831 D34 1.00307 0.00016 -0.00024 0.00294 0.00270 1.00577 D35 -3.07365 0.00000 -0.00020 0.00021 0.00001 -3.07365 D36 -0.99239 0.00000 -0.00023 0.00013 -0.00010 -0.99249 D37 1.09479 0.00000 -0.00017 0.00034 0.00017 1.09496 D38 -0.96614 0.00000 -0.00027 0.00057 0.00029 -0.96584 D39 1.11513 0.00000 -0.00031 0.00049 0.00018 1.11531 D40 -3.08088 0.00000 -0.00025 0.00070 0.00046 -3.08042 D41 1.12114 0.00000 -0.00021 0.00035 0.00015 1.12129 D42 -3.08078 -0.00001 -0.00024 0.00028 0.00004 -3.08074 D43 -0.99360 -0.00001 -0.00018 0.00049 0.00031 -0.99329 D44 -3.08002 0.00001 -0.00011 -0.00236 -0.00246 -3.08249 D45 -0.99485 0.00001 -0.00008 -0.00266 -0.00274 -0.99759 D46 1.11229 0.00002 -0.00014 -0.00241 -0.00255 1.10975 D47 1.09762 -0.00001 -0.00011 -0.00320 -0.00331 1.09432 D48 -3.10039 -0.00001 -0.00008 -0.00350 -0.00358 -3.10397 D49 -0.99324 0.00000 -0.00014 -0.00325 -0.00339 -0.99663 D50 -1.00788 -0.00001 -0.00012 -0.00329 -0.00341 -1.01129 D51 1.07729 -0.00002 -0.00008 -0.00360 -0.00369 1.07361 D52 -3.09875 -0.00001 -0.00015 -0.00335 -0.00349 -3.10224 D53 1.04122 -0.00002 -0.00055 -0.00210 -0.00266 1.03856 D54 -2.10473 -0.00002 -0.00057 -0.00182 -0.00240 -2.10712 D55 -3.14112 0.00000 -0.00051 -0.00156 -0.00208 3.13999 D56 -0.00388 0.00001 -0.00053 -0.00128 -0.00182 -0.00570 D57 -1.04593 0.00001 -0.00049 -0.00141 -0.00190 -1.04783 D58 2.09132 0.00001 -0.00051 -0.00113 -0.00164 2.08967 D59 3.13773 0.00001 -0.00003 0.00057 0.00053 3.13827 D60 -0.00307 0.00001 -0.00005 0.00057 0.00052 -0.00255 D61 0.00028 0.00001 -0.00001 0.00030 0.00029 0.00057 D62 -3.14053 0.00001 -0.00003 0.00030 0.00027 -3.14025 D63 -3.13596 -0.00001 0.00004 -0.00062 -0.00058 -3.13654 D64 0.00415 -0.00001 0.00006 -0.00077 -0.00071 0.00344 D65 0.00142 -0.00001 0.00002 -0.00035 -0.00033 0.00108 D66 3.14153 -0.00001 0.00004 -0.00050 -0.00046 3.14107 D67 -0.00156 0.00001 -0.00001 0.00036 0.00034 -0.00122 D68 3.14126 0.00000 0.00000 -0.00013 -0.00013 3.14113 D69 3.13925 0.00001 0.00000 0.00036 0.00036 3.13961 D70 -0.00111 0.00000 0.00001 -0.00013 -0.00012 -0.00123 D71 0.00116 -0.00002 0.00004 -0.00097 -0.00094 0.00022 D72 -3.14064 -0.00001 0.00001 -0.00037 -0.00036 -3.14099 D73 3.14152 -0.00001 0.00003 -0.00048 -0.00046 3.14106 D74 -0.00028 0.00000 0.00000 0.00012 0.00012 -0.00015 D75 0.00051 0.00002 -0.00003 0.00092 0.00089 0.00140 D76 -3.14159 0.00001 -0.00003 0.00060 0.00057 -3.14101 D77 -3.14088 0.00001 -0.00001 0.00032 0.00031 -3.14057 D78 0.00021 0.00000 0.00000 0.00000 -0.00001 0.00020 D79 -0.00183 -0.00001 0.00001 -0.00026 -0.00025 -0.00208 D80 3.14123 0.00000 -0.00001 -0.00011 -0.00013 3.14110 D81 3.14026 0.00000 0.00000 0.00006 0.00006 3.14033 D82 0.00013 0.00000 -0.00002 0.00021 0.00019 0.00032 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009117 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-1.441626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079382 0.161686 -0.101739 2 6 0 0.920727 0.943978 0.594319 3 6 0 1.869510 0.698418 1.743912 4 1 0 2.832587 1.138176 1.432704 5 6 0 2.169646 -0.759942 2.139036 6 1 0 2.481807 -1.354643 1.272322 7 1 0 2.982600 -0.789207 2.872719 8 1 0 1.306921 -1.259019 2.593402 9 14 0 1.316643 1.738345 3.270929 10 6 0 -0.302176 1.047854 3.964390 11 1 0 -0.679308 1.659698 4.792339 12 1 0 -1.068005 1.041042 3.180168 13 1 0 -0.196316 0.020248 4.330393 14 6 0 1.065602 3.547862 2.764114 15 1 0 0.809494 4.158197 3.638201 16 1 0 1.972511 3.976296 2.320539 17 1 0 0.255010 3.653720 2.034110 18 6 0 2.684126 1.659200 4.581517 19 6 0 3.982736 2.119280 4.287725 20 6 0 5.005633 2.075772 5.235375 21 6 0 4.752758 1.568117 6.511646 22 6 0 3.475091 1.106838 6.829541 23 6 0 2.457352 1.152409 5.873799 24 1 0 1.469666 0.786666 6.144849 25 1 0 3.270021 0.710653 7.821116 26 1 0 5.547138 1.533120 7.252899 27 1 0 5.998606 2.437677 4.979972 28 1 0 4.204960 2.521416 3.300357 29 6 0 -0.276219 -1.294974 0.030061 30 1 0 -1.355038 -1.408446 0.206839 31 1 0 -0.061939 -1.828209 -0.906803 32 1 0 0.248439 -1.808488 0.834472 33 1 0 -0.462803 0.662512 -0.906141 34 1 0 0.957424 1.980392 0.252377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343256 0.000000 3 C 2.626607 1.510647 0.000000 4 H 3.299725 2.096619 1.103520 0.000000 5 C 3.199948 2.617115 1.540460 2.131021 0.000000 6 H 3.155779 2.860125 2.193710 2.522483 1.096497 7 H 4.263833 3.527940 2.173983 2.410592 1.095464 8 H 3.284668 2.999779 2.206739 3.069434 1.095363 9 Si 3.923208 2.819932 1.928443 2.457104 2.872322 10 C 4.179029 3.586595 3.125516 4.030426 3.565102 11 H 5.174133 4.549258 4.088207 4.888000 4.583799 12 H 3.586178 3.263601 3.287737 4.275240 3.848360 13 H 4.442950 4.007407 3.378970 4.338274 3.317909 14 C 4.544440 3.392524 3.131520 3.271311 4.490748 15 H 5.521984 4.428182 4.084365 4.251781 5.318421 16 H 4.899246 3.644317 3.329804 3.095627 4.743812 17 H 4.097193 3.139886 3.380035 3.651514 4.812198 18 C 5.564182 4.418016 3.104626 3.195079 3.476011 19 C 6.191585 4.939482 3.599383 3.230565 4.024187 20 C 7.511089 6.285445 4.891082 4.479009 5.066697 21 C 8.219206 7.077343 5.639219 5.446794 5.586775 22 C 7.776040 6.740126 5.348675 5.435039 5.214394 23 C 6.507175 5.502506 4.196145 4.456942 4.205748 24 H 6.429879 5.579827 4.419945 4.917868 4.350691 25 H 8.558807 7.602646 6.236505 6.417627 5.971559 26 H 9.266492 8.129420 6.676123 6.434240 6.543484 27 H 8.126569 6.873860 5.526893 4.929046 5.740786 28 H 5.844910 4.538407 3.346666 2.699053 4.032181 29 C 1.505219 2.600763 3.393383 4.189546 3.273573 30 H 2.148975 3.295928 4.147189 5.052151 4.071527 31 H 2.151229 3.302124 4.140125 4.759309 3.924067 32 H 2.187843 2.843538 3.120822 3.964660 2.548013 33 H 1.091721 2.060281 3.530404 4.068913 4.269223 34 H 2.050376 1.091982 2.167956 2.370387 3.540959 6 7 8 9 10 6 H 0.000000 7 H 1.769684 0.000000 8 H 1.770523 1.762566 0.000000 9 Si 3.862462 3.053278 3.073000 0.000000 10 C 4.557388 3.918711 3.128972 1.891624 0.000000 11 H 5.609761 4.805377 4.159247 2.510915 1.096394 12 H 4.688320 4.455528 3.357804 2.486165 1.096150 13 H 4.291208 3.589643 2.629331 2.522572 1.095965 14 C 5.316544 4.743084 4.815962 1.895847 3.092171 15 H 6.227794 5.457578 5.539429 2.499554 3.319103 16 H 5.456835 4.902571 5.284504 2.518298 4.056133 17 H 5.533773 5.280399 5.055129 2.515044 3.290437 18 C 4.480508 3.000628 3.790157 1.895762 3.110079 19 C 4.838758 3.385530 4.630725 2.878721 4.428653 20 C 5.817494 4.228819 5.637492 4.193036 5.553814 21 C 6.414847 4.683186 5.934570 4.726321 5.684324 22 C 6.158587 4.415199 5.314425 4.209682 4.741341 23 C 5.240181 3.612788 4.230777 2.901632 3.357346 24 H 5.417671 3.934359 4.101718 3.031258 2.821709 25 H 6.911833 5.178689 5.921348 5.057276 5.267697 26 H 7.314556 5.581759 6.891037 5.813371 6.727871 27 H 6.363665 4.893832 6.432199 5.032958 6.531682 28 H 4.701703 3.554893 4.815610 2.992731 4.788173 29 C 3.025471 4.353895 3.013029 4.716085 4.579133 30 H 3.982402 5.128886 3.578273 5.140897 4.610979 31 H 3.382824 4.963218 3.801210 5.663414 5.661977 32 H 2.320694 3.559357 2.125120 4.433668 4.272968 33 H 4.181548 5.315832 4.367037 4.666022 4.888391 34 H 3.806112 4.317199 4.012023 3.049472 4.029300 11 12 13 14 15 11 H 0.000000 12 H 1.770005 0.000000 13 H 1.770444 1.767733 0.000000 14 C 3.274687 3.318061 4.060755 0.000000 15 H 3.129068 3.667622 4.314327 1.096415 0.000000 16 H 4.302158 4.312704 4.938992 1.096722 1.766898 17 H 3.529434 3.144822 4.321890 1.095980 1.770610 18 C 3.370035 4.052701 3.323579 3.080523 3.263293 19 C 4.711741 5.281975 4.676776 3.587744 3.827339 20 C 5.717338 6.494892 5.666079 4.878322 4.949247 21 C 5.698398 6.727394 5.625575 5.617696 5.523996 22 C 4.659922 5.827691 4.572270 5.319016 5.157602 23 C 3.356417 4.438039 3.271979 4.164769 4.092444 24 H 2.685061 3.910731 2.579757 4.383702 4.252803 25 H 5.066693 6.361291 4.967625 6.203426 5.952860 26 H 6.696193 7.783919 6.619448 6.655264 6.511708 27 H 6.725696 7.424747 6.681540 5.520604 5.629158 28 H 5.179251 5.478148 5.166048 3.346150 3.784492 29 C 5.618884 4.000883 4.497671 5.720891 6.628312 30 H 5.558501 3.863038 4.515252 6.079815 6.888175 31 H 6.710206 5.093928 5.555455 6.606749 7.566606 32 H 5.343570 3.918562 3.970333 5.751675 6.616419 33 H 5.789122 4.148189 5.282500 4.912438 5.872785 34 H 4.836630 3.681942 4.669421 2.962683 4.028464 16 17 18 19 20 16 H 0.000000 17 H 1.770850 0.000000 18 C 3.314717 4.045739 0.000000 19 C 3.370360 4.618358 1.408678 0.000000 20 C 4.616068 5.941923 2.447541 1.395082 0.000000 21 C 5.576242 6.680405 2.830713 2.417135 1.396613 22 C 5.551813 6.312820 2.446292 2.782728 2.413039 23 C 4.564544 5.084298 1.406505 2.403594 2.784586 24 H 5.005191 5.156895 2.163385 3.397100 3.871951 25 H 6.527197 7.158309 3.426079 3.870019 3.400288 26 H 6.563172 7.729122 3.917782 3.403410 2.158264 27 H 5.064521 6.568544 3.427911 2.155068 1.087291 28 H 2.839110 4.299721 2.167424 1.089033 2.141021 29 C 6.171658 5.365444 6.181143 6.922682 8.145868 30 H 6.673512 5.617535 6.697992 7.588828 8.825196 31 H 6.946007 6.229043 7.058651 7.676275 8.868355 32 H 6.216474 5.592395 5.656657 6.426296 7.555549 33 H 5.227178 4.255309 6.403978 6.990081 8.343819 34 H 3.048168 2.543223 4.671843 5.045377 6.420853 21 22 23 24 25 21 C 0.000000 22 C 1.395087 0.000000 23 C 2.418377 1.396894 0.000000 24 H 3.394687 2.143139 1.087548 0.000000 25 H 2.156030 1.087307 2.155835 2.461083 0.000000 26 H 1.087070 2.157389 3.404943 4.290775 2.486883 27 H 2.157382 3.400024 3.871862 4.959241 4.301150 28 H 3.394296 3.871548 3.398664 4.310723 4.958855 29 C 8.689007 8.128589 6.900099 6.691186 8.791979 30 H 9.269072 8.574205 7.294294 6.932347 9.157454 31 H 9.473634 8.998673 7.823521 7.675233 9.681134 32 H 7.995039 7.406164 6.248281 6.035422 8.018056 33 H 9.112945 8.691675 7.398303 7.312066 9.492171 34 H 7.331642 7.096536 5.876710 6.033953 8.015369 26 27 28 29 30 26 H 0.000000 27 H 2.487618 0.000000 28 H 4.289611 2.458716 0.000000 29 C 9.699432 8.820869 6.733545 0.000000 30 H 10.292706 9.573481 7.478452 1.099080 0.000000 31 H 10.456626 9.464783 7.404449 1.099078 1.757414 32 H 8.968766 8.263142 6.362603 1.089054 1.767794 33 H 10.170904 8.918932 6.552722 2.177852 2.514691 34 H 8.382889 6.926239 4.486577 3.507038 4.102898 31 32 33 34 31 H 0.000000 32 H 1.768832 0.000000 33 H 2.522773 3.105066 0.000000 34 H 4.109531 3.898346 2.257436 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1645681 0.3151325 0.3058389 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.7840126536 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000260 0.000286 0.000054 Rot= 1.000000 -0.000038 -0.000018 -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) = -796.935759712 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 -0.001535780 0.000449519 0.001383020 2 6 0.002385458 -0.000382925 -0.002077318 3 6 -0.000331049 -0.001732173 -0.000080624 4 1 -0.000525600 0.001689923 0.000780467 5 6 0.000007863 -0.000021643 0.000011599 6 1 -0.000005321 0.000003541 -0.000006390 7 1 0.000000660 0.000008336 -0.000004376 8 1 0.000004447 -0.000005231 0.000002832 9 14 0.000004713 0.000001937 -0.000016462 10 6 0.000013839 0.000015181 0.000011783 11 1 -0.000009963 -0.000011432 -0.000002741 12 1 -0.000004286 -0.000006363 -0.000007042 13 1 -0.000002361 -0.000009212 -0.000002265 14 6 0.000011347 -0.000011412 -0.000004590 15 1 -0.000008911 -0.000003088 0.000000936 16 1 -0.000005687 0.000000064 -0.000000083 17 1 -0.000005196 0.000000952 -0.000001111 18 6 -0.000005516 0.000002666 0.000019328 19 6 -0.000003042 -0.000001377 0.000002808 20 6 -0.000001133 0.000000276 -0.000002477 21 6 -0.000007795 0.000009903 0.000005637 22 6 0.000013937 0.000001200 0.000002231 23 6 -0.000007261 0.000000971 -0.000020730 24 1 0.000002016 0.000003259 0.000005678 25 1 -0.000000718 0.000002048 0.000000771 26 1 0.000000473 0.000001993 -0.000000479 27 1 -0.000001796 0.000005914 0.000002026 28 1 -0.000004819 0.000006655 -0.000000232 29 6 -0.000011666 -0.000012065 -0.000005365 30 1 0.000012282 -0.000001235 0.000000257 31 1 0.000006881 -0.000001757 -0.000000290 32 1 0.000008044 0.000004005 -0.000000939 33 1 0.000001033 -0.000005461 -0.000000190 34 1 0.000004908 -0.000002969 0.000004330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385458 RMS 0.000458987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504303 RMS 0.000181943 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= -1.44D-06 DEPred=-1.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.2495D+00 5.2023D-02 Trust test= 1.00D+00 RLast= 1.73D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00030 0.00108 0.00115 0.00131 0.00191 Eigenvalues --- 0.00422 0.01318 0.01360 0.01927 0.02005 Eigenvalues --- 0.02079 0.02137 0.02146 0.02240 0.02262 Eigenvalues --- 0.02314 0.02477 0.02536 0.02873 0.02982 Eigenvalues --- 0.03150 0.03404 0.03971 0.04157 0.05032 Eigenvalues --- 0.05183 0.05242 0.05457 0.05590 0.05640 Eigenvalues --- 0.06935 0.06990 0.08455 0.09663 0.11965 Eigenvalues --- 0.12321 0.13104 0.13625 0.13896 0.14627 Eigenvalues --- 0.14704 0.15053 0.15541 0.15945 0.15974 Eigenvalues --- 0.15987 0.16008 0.16014 0.16111 0.16202 Eigenvalues --- 0.16286 0.16340 0.16643 0.16822 0.17315 Eigenvalues --- 0.18397 0.18645 0.19494 0.19790 0.20063 Eigenvalues --- 0.20354 0.21984 0.22005 0.23300 0.28636 Eigenvalues --- 0.30642 0.33191 0.33733 0.33798 0.33876 Eigenvalues --- 0.33971 0.34055 0.34077 0.34108 0.34118 Eigenvalues --- 0.34245 0.34289 0.34461 0.34517 0.34734 Eigenvalues --- 0.34791 0.34948 0.35092 0.35127 0.35131 Eigenvalues --- 0.35151 0.35153 0.41306 0.41410 0.43827 Eigenvalues --- 0.45559 0.45743 0.46022 0.46493 0.62837 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.94610150D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00233 -0.00233 Iteration 1 RMS(Cart)= 0.00114783 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000009 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 2.53839 -0.00001 0.00000 -0.00002 -0.00002 2.53836 R2 2.84445 0.00000 0.00000 -0.00001 -0.00001 2.84444 R3 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R4 2.85471 0.00000 0.00000 0.00005 0.00005 2.85476 R5 2.06355 0.00000 0.00000 -0.00001 -0.00001 2.06354 R6 2.08535 -0.00001 0.00000 -0.00003 -0.00003 2.08532 R7 2.91105 0.00002 0.00000 0.00006 0.00007 2.91111 R8 3.64423 -0.00001 0.00000 -0.00004 -0.00004 3.64419 R9 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R10 2.07013 0.00000 0.00000 -0.00002 -0.00002 2.07010 R11 2.06994 0.00000 0.00000 0.00002 0.00002 2.06995 R12 3.57465 0.00000 0.00000 0.00001 0.00001 3.57466 R13 3.58263 -0.00001 0.00000 -0.00004 -0.00004 3.58259 R14 3.58247 0.00001 0.00000 0.00001 0.00001 3.58248 R15 2.07188 0.00000 0.00000 -0.00001 -0.00001 2.07187 R16 2.07142 0.00001 0.00000 0.00002 0.00002 2.07144 R17 2.07107 0.00001 0.00000 0.00002 0.00002 2.07109 R18 2.07192 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07250 0.00000 0.00000 -0.00001 -0.00001 2.07250 R20 2.07110 0.00000 0.00000 0.00000 0.00000 2.07111 R21 2.66202 0.00000 0.00000 0.00000 0.00000 2.66201 R22 2.65791 -0.00001 0.00000 -0.00003 -0.00003 2.65788 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63922 0.00000 0.00000 -0.00001 -0.00001 2.63921 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63633 -0.00001 0.00000 -0.00001 -0.00001 2.63632 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00001 0.00000 0.00003 0.00003 2.63977 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05516 R32 2.07696 -0.00001 0.00000 -0.00002 -0.00002 2.07694 R33 2.07696 0.00000 0.00000 0.00000 -0.00001 2.07695 R34 2.05801 0.00000 0.00000 -0.00001 -0.00001 2.05800 A1 2.29989 0.00000 0.00000 -0.00005 -0.00005 2.29984 A2 2.01054 0.00000 0.00000 0.00004 0.00004 2.01058 A3 1.97267 0.00000 0.00000 0.00002 0.00002 1.97268 A4 2.33651 0.00000 0.00000 -0.00002 -0.00002 2.33650 A5 1.99493 0.00003 0.00000 0.00003 0.00003 1.99496 A6 1.95139 -0.00001 0.00000 -0.00001 -0.00001 1.95138 A7 1.84288 -0.00002 0.00000 -0.00010 -0.00010 1.84278 A8 2.06173 0.00015 0.00000 0.00001 0.00000 2.06173 A9 1.91226 -0.00019 0.00000 -0.00017 -0.00017 1.91209 A10 1.85414 0.00050 0.00000 -0.00001 -0.00002 1.85412 A11 1.83239 -0.00055 0.00000 0.00013 0.00013 1.83252 A12 1.94257 0.00003 0.00000 0.00016 0.00016 1.94273 A13 1.94570 -0.00001 0.00000 -0.00007 -0.00007 1.94563 A14 1.91949 -0.00001 0.00000 -0.00009 -0.00009 1.91940 A15 1.96523 0.00001 0.00000 0.00011 0.00011 1.96534 A16 1.87930 0.00001 0.00000 0.00007 0.00007 1.87937 A17 1.88072 0.00000 0.00000 -0.00004 -0.00004 1.88069 A18 1.86974 0.00000 0.00000 0.00001 0.00001 1.86975 A19 1.91642 -0.00001 0.00000 -0.00016 -0.00016 1.91626 A20 1.91876 -0.00001 0.00000 -0.00016 -0.00016 1.91860 A21 1.89453 0.00001 0.00000 0.00020 0.00020 1.89472 A22 1.91037 0.00001 0.00000 0.00010 0.00010 1.91047 A23 1.92691 0.00000 0.00000 0.00007 0.00007 1.92698 A24 1.89671 0.00000 0.00000 -0.00005 -0.00005 1.89666 A25 1.94712 0.00002 0.00000 0.00022 0.00022 1.94734 A26 1.91547 -0.00001 0.00000 -0.00012 -0.00012 1.91535 A27 1.96278 0.00000 0.00000 -0.00002 -0.00002 1.96276 A28 1.87907 -0.00001 0.00000 -0.00002 -0.00002 1.87904 A29 1.87998 -0.00001 0.00000 -0.00001 -0.00001 1.87997 A30 1.87610 0.00000 0.00000 -0.00006 -0.00006 1.87604 A31 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A32 1.95140 0.00000 0.00000 -0.00004 -0.00005 1.95136 A33 1.94785 0.00000 0.00000 0.00007 0.00007 1.94792 A34 1.87354 0.00000 0.00000 0.00002 0.00002 1.87356 A35 1.88019 0.00000 0.00000 -0.00004 -0.00004 1.88015 A36 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A37 2.10268 -0.00001 0.00000 -0.00006 -0.00006 2.10262 A38 2.13403 0.00001 0.00000 0.00006 0.00006 2.13409 A39 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 A40 2.12242 0.00000 0.00000 0.00001 0.00001 2.12243 A41 2.09186 0.00000 0.00000 -0.00002 -0.00002 2.09184 A42 2.06890 0.00000 0.00000 0.00001 0.00001 2.06892 A43 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09361 A44 2.09402 0.00000 0.00000 0.00001 0.00001 2.09403 A45 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09555 A46 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09812 0.00000 0.00000 0.00001 0.00001 2.09813 A49 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 A50 2.09556 0.00000 0.00000 -0.00001 -0.00001 2.09556 A51 2.09258 0.00000 0.00000 -0.00001 -0.00001 2.09257 A52 2.12106 0.00000 0.00000 -0.00001 -0.00001 2.12105 A53 2.09047 0.00001 0.00000 0.00003 0.00003 2.09050 A54 2.07166 0.00000 0.00000 -0.00002 -0.00002 2.07163 A55 1.92398 0.00000 0.00000 0.00000 0.00000 1.92398 A56 1.92710 0.00000 0.00000 0.00003 0.00003 1.92713 A57 1.99016 -0.00001 0.00000 -0.00010 -0.00010 1.99006 A58 1.85291 0.00000 0.00000 0.00004 0.00004 1.85295 A59 1.88114 0.00000 0.00000 0.00002 0.00002 1.88116 A60 1.88276 0.00000 0.00000 0.00001 0.00001 1.88277 D1 0.03578 -0.00039 0.00000 0.00007 0.00007 0.03584 D2 -3.13725 0.00038 0.00000 -0.00005 -0.00006 -3.13730 D3 -3.12130 -0.00039 0.00000 0.00007 0.00007 -3.12124 D4 -0.01114 0.00039 0.00000 -0.00006 -0.00006 -0.01120 D5 2.11311 0.00000 -0.00001 0.00004 0.00003 2.11314 D6 -2.12827 0.00000 -0.00001 0.00011 0.00010 -2.12817 D7 -0.00535 0.00000 -0.00001 0.00008 0.00007 -0.00528 D8 -1.01325 0.00000 -0.00001 0.00004 0.00003 -1.01322 D9 1.02855 0.00000 -0.00001 0.00011 0.00010 1.02866 D10 -3.13172 0.00000 -0.00001 0.00008 0.00007 -3.13164 D11 2.26893 0.00150 0.00000 0.00000 0.00000 2.26893 D12 0.19945 0.00078 0.00000 0.00009 0.00010 0.19955 D13 -2.04923 0.00078 0.00000 0.00002 0.00002 -2.04921 D14 -0.84182 0.00074 0.00000 0.00012 0.00012 -0.84169 D15 -2.91129 0.00002 0.00001 0.00021 0.00022 -2.91107 D16 1.12321 0.00002 0.00000 0.00014 0.00015 1.12336 D17 0.90455 0.00018 0.00000 -0.00068 -0.00068 0.90386 D18 2.98772 0.00018 0.00000 -0.00069 -0.00070 2.98703 D19 -1.21171 0.00018 0.00000 -0.00066 -0.00066 -1.21238 D20 -1.15900 -0.00027 0.00000 -0.00054 -0.00054 -1.15954 D21 0.92418 -0.00027 0.00000 -0.00055 -0.00056 0.92362 D22 3.00793 -0.00027 0.00000 -0.00052 -0.00053 3.00740 D23 3.13900 0.00008 0.00000 -0.00077 -0.00077 3.13823 D24 -1.06102 0.00008 0.00000 -0.00078 -0.00078 -1.06179 D25 1.02274 0.00008 0.00000 -0.00075 -0.00075 1.02199 D26 1.21042 0.00015 0.00000 -0.00121 -0.00121 1.20921 D27 -0.89231 0.00015 0.00000 -0.00113 -0.00113 -0.89344 D28 -2.96485 0.00015 0.00001 -0.00110 -0.00110 -2.96595 D29 -3.10091 -0.00023 0.00001 -0.00134 -0.00133 -3.10224 D30 1.07955 -0.00023 0.00001 -0.00126 -0.00126 1.07829 D31 -0.99299 -0.00022 0.00001 -0.00123 -0.00122 -0.99421 D32 -1.10215 0.00007 0.00001 -0.00121 -0.00121 -1.10335 D33 3.07831 0.00007 0.00000 -0.00113 -0.00113 3.07718 D34 1.00577 0.00008 0.00001 -0.00110 -0.00109 1.00468 D35 -3.07365 0.00001 0.00000 0.00014 0.00014 -3.07351 D36 -0.99249 0.00001 0.00000 0.00017 0.00017 -0.99232 D37 1.09496 0.00000 0.00000 0.00000 0.00000 1.09496 D38 -0.96584 0.00000 0.00000 -0.00010 -0.00010 -0.96594 D39 1.11531 0.00000 0.00000 -0.00006 -0.00006 1.11525 D40 -3.08042 -0.00001 0.00000 -0.00023 -0.00023 -3.08065 D41 1.12129 0.00000 0.00000 -0.00005 -0.00005 1.12124 D42 -3.08074 0.00000 0.00000 -0.00002 -0.00002 -3.08076 D43 -0.99329 -0.00001 0.00000 -0.00019 -0.00019 -0.99348 D44 -3.08249 -0.00001 -0.00001 -0.00059 -0.00060 -3.08308 D45 -0.99759 0.00000 -0.00001 -0.00060 -0.00061 -0.99820 D46 1.10975 0.00000 -0.00001 -0.00058 -0.00059 1.10916 D47 1.09432 0.00000 -0.00001 -0.00036 -0.00036 1.09395 D48 -3.10397 0.00000 -0.00001 -0.00036 -0.00037 -3.10434 D49 -0.99663 0.00000 -0.00001 -0.00035 -0.00035 -0.99699 D50 -1.01129 0.00000 -0.00001 -0.00047 -0.00048 -1.01177 D51 1.07361 0.00000 -0.00001 -0.00048 -0.00049 1.07312 D52 -3.10224 0.00000 -0.00001 -0.00046 -0.00047 -3.10272 D53 1.03856 0.00000 -0.00001 -0.00059 -0.00060 1.03796 D54 -2.10712 0.00000 -0.00001 -0.00054 -0.00055 -2.10767 D55 3.13999 0.00000 0.00000 -0.00062 -0.00063 3.13936 D56 -0.00570 0.00000 0.00000 -0.00057 -0.00058 -0.00627 D57 -1.04783 0.00000 0.00000 -0.00049 -0.00050 -1.04833 D58 2.08967 0.00000 0.00000 -0.00044 -0.00044 2.08923 D59 3.13827 0.00000 0.00000 0.00007 0.00008 3.13834 D60 -0.00255 0.00000 0.00000 0.00010 0.00010 -0.00245 D61 0.00057 0.00000 0.00000 0.00002 0.00003 0.00059 D62 -3.14025 0.00000 0.00000 0.00005 0.00005 -3.14020 D63 -3.13654 0.00000 0.00000 -0.00006 -0.00006 -3.13660 D64 0.00344 0.00000 0.00000 -0.00011 -0.00011 0.00333 D65 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00107 D66 3.14107 0.00000 0.00000 -0.00006 -0.00006 3.14101 D67 -0.00122 0.00000 0.00000 -0.00004 -0.00004 -0.00126 D68 3.14113 0.00000 0.00000 -0.00001 -0.00001 3.14112 D69 3.13961 0.00000 0.00000 -0.00006 -0.00006 3.13955 D70 -0.00123 0.00000 0.00000 -0.00003 -0.00003 -0.00126 D71 0.00022 0.00000 0.00000 0.00004 0.00003 0.00026 D72 -3.14099 0.00000 0.00000 -0.00007 -0.00007 -3.14106 D73 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D74 -0.00015 0.00000 0.00000 -0.00010 -0.00010 -0.00025 D75 0.00140 0.00000 0.00000 -0.00002 -0.00002 0.00138 D76 -3.14101 0.00000 0.00000 -0.00002 -0.00002 -3.14103 D77 -3.14057 0.00000 0.00000 0.00008 0.00008 -3.14049 D78 0.00020 0.00000 0.00000 0.00009 0.00009 0.00029 D79 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D80 3.14110 0.00000 0.00000 0.00006 0.00006 3.14116 D81 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D82 0.00032 0.00000 0.00000 0.00006 0.00006 0.00038 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-4.230150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078453 0.161279 -0.100991 2 6 0 0.919750 0.944094 0.594511 3 6 0 1.869496 0.699086 1.743459 4 1 0 2.832016 1.139515 1.431523 5 6 0 2.170963 -0.759133 2.138225 6 1 0 2.482302 -1.353619 1.271071 7 1 0 2.984904 -0.787836 2.870818 8 1 0 1.309168 -1.258789 2.593738 9 14 0 1.316732 1.738643 3.270737 10 6 0 -0.302322 1.048096 3.963604 11 1 0 -0.679791 1.659582 4.791655 12 1 0 -1.067874 1.041594 3.179092 13 1 0 -0.196650 0.020317 4.329208 14 6 0 1.066110 3.548268 2.764173 15 1 0 0.809456 4.158415 3.638234 16 1 0 1.973355 3.976718 2.321307 17 1 0 0.256005 3.654407 2.033665 18 6 0 2.683956 1.659137 4.581580 19 6 0 3.982811 2.118543 4.287828 20 6 0 5.005612 2.074718 5.235568 21 6 0 4.752376 1.567453 6.511920 22 6 0 3.474464 1.106849 6.829776 23 6 0 2.456819 1.152716 5.873928 24 1 0 1.468931 0.787543 6.145005 25 1 0 3.269112 0.710955 7.821410 26 1 0 5.546692 1.532151 7.253229 27 1 0 5.998784 2.436094 4.980189 28 1 0 4.205289 2.520417 3.300409 29 6 0 -0.276095 -1.295607 0.031106 30 1 0 -1.354715 -1.409791 0.208571 31 1 0 -0.061997 -1.828785 -0.905830 32 1 0 0.249430 -1.808629 0.835256 33 1 0 -0.464589 0.661723 -0.905046 34 1 0 0.955635 1.980519 0.252532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343244 0.000000 3 C 2.626608 1.510672 0.000000 4 H 3.299645 2.096554 1.103506 0.000000 5 C 3.199977 2.617169 1.540494 2.131029 0.000000 6 H 3.155307 2.859858 2.193690 2.522650 1.096495 7 H 4.263793 3.527891 2.173938 2.410317 1.095452 8 H 3.285243 3.000209 2.206857 3.069475 1.095372 9 Si 3.923005 2.819768 1.928421 2.457183 2.872486 10 C 4.177603 3.585396 3.125324 4.030368 3.565841 11 H 5.172797 4.548238 4.088144 4.888123 4.584503 12 H 3.584406 3.261934 3.287324 4.274661 3.849167 13 H 4.440970 4.005955 3.378726 4.338433 3.318665 14 C 4.544924 3.392725 3.131314 3.270545 4.490680 15 H 5.522071 4.428123 4.084215 4.251361 5.318458 16 H 4.900588 3.645369 3.329800 3.094953 4.743506 17 H 4.097587 3.139668 3.379570 3.650080 4.812206 18 C 5.564055 4.418193 3.104831 3.196058 3.475798 19 C 6.191658 4.939865 3.599274 3.231301 4.023009 20 C 7.511126 6.285857 4.891054 4.479942 5.065518 21 C 8.219093 7.077664 5.639439 5.448059 5.586224 22 C 7.775766 6.740296 5.349094 5.436446 5.214561 23 C 6.506860 5.502576 4.196606 4.458240 4.206228 24 H 6.429472 5.579794 4.420620 4.919227 4.351935 25 H 8.558440 7.602758 6.237031 6.419141 5.972075 26 H 9.266363 8.129756 6.676326 6.435518 6.542842 27 H 8.126715 6.874360 5.526720 4.929764 5.739202 28 H 5.845155 4.538882 3.346232 2.699167 4.030459 29 C 1.505215 2.600718 3.393304 4.189432 3.273507 30 H 2.148967 3.295893 4.147141 5.052058 4.071527 31 H 2.151243 3.302076 4.139991 4.759132 3.923842 32 H 2.187769 2.843373 3.120590 3.964447 2.547835 33 H 1.091716 2.060291 3.530429 4.068838 4.269247 34 H 2.050381 1.091977 2.167966 2.370255 3.540982 6 7 8 9 10 6 H 0.000000 7 H 1.769720 0.000000 8 H 1.770504 1.762572 0.000000 9 Si 3.862551 3.053822 3.072944 0.000000 10 C 4.557642 3.920546 3.129720 1.891628 0.000000 11 H 5.610055 4.807230 4.159770 2.511084 1.096388 12 H 4.688426 4.457225 3.359275 2.486085 1.096161 13 H 4.291467 3.591977 2.629726 2.522564 1.095975 14 C 5.316338 4.742883 4.816215 1.895827 3.092265 15 H 6.227711 5.457737 5.539565 2.499535 3.319036 16 H 5.456602 4.901649 5.284496 2.518243 4.056189 17 H 5.533377 5.280268 5.055920 2.515082 3.290783 18 C 4.480718 3.000826 3.788912 1.895767 3.110165 19 C 4.838208 3.383900 4.628681 2.878676 4.428696 20 C 5.817029 4.227236 5.635178 4.193011 5.553919 21 C 6.415013 4.682838 5.932577 4.726333 5.684507 22 C 6.159341 4.416203 5.313075 4.209718 4.741572 23 C 5.241055 3.614317 4.229906 2.901673 3.357550 24 H 5.419108 3.937041 4.101768 3.031365 2.822009 25 H 6.912921 5.180301 5.920290 5.057327 5.267967 26 H 7.314668 5.581275 6.888891 5.813384 6.728069 27 H 6.362792 4.891487 6.429604 5.032919 6.531763 28 H 4.700537 3.552243 4.813450 2.992626 4.788123 29 C 3.024836 4.353838 3.013552 4.715823 4.578009 30 H 3.981804 5.129003 3.578840 5.140635 4.609664 31 H 3.382031 4.962887 3.801574 5.663139 5.660882 32 H 2.320062 3.559262 2.125471 4.433266 4.272221 33 H 4.181059 5.315767 4.367617 4.665836 4.886652 34 H 3.805865 4.317076 4.012399 3.049337 4.027893 11 12 13 14 15 11 H 0.000000 12 H 1.769993 0.000000 13 H 1.770444 1.767711 0.000000 14 C 3.275055 3.318051 4.060829 0.000000 15 H 3.129281 3.667390 4.314342 1.096418 0.000000 16 H 4.302432 4.312751 4.938997 1.096719 1.766910 17 H 3.530092 3.145068 4.322155 1.095983 1.770586 18 C 3.370301 4.052722 3.323751 3.080456 3.263440 19 C 4.712149 5.281906 4.676768 3.587865 3.827953 20 C 5.717798 6.494895 5.666179 4.878403 4.949848 21 C 5.698793 6.727523 5.625897 5.617632 5.524289 22 C 4.660181 5.827914 4.572797 5.318817 5.157544 23 C 3.356568 4.438236 3.272520 4.164530 4.092231 24 H 2.684961 3.911081 2.580682 4.383365 4.252244 25 H 5.066868 6.361594 4.968296 6.203161 5.952634 26 H 6.696617 7.784068 6.619783 6.655220 6.512054 27 H 6.726208 7.424704 6.681554 5.520772 5.629951 28 H 5.179658 5.477945 5.165849 3.346411 3.785346 29 C 5.617734 3.999905 4.495736 5.721390 6.628435 30 H 5.557088 3.862067 4.512867 6.080612 6.888478 31 H 6.709076 5.092882 5.553641 6.607136 7.566671 32 H 5.342755 3.918243 3.968845 5.751872 6.616338 33 H 5.787438 4.145895 5.280209 4.913080 5.872941 34 H 4.835417 3.679800 4.667916 2.962834 4.028347 16 17 18 19 20 16 H 0.000000 17 H 1.770851 0.000000 18 C 3.314357 4.045728 0.000000 19 C 3.370153 4.618356 1.408676 0.000000 20 C 4.615745 5.941916 2.447549 1.395082 0.000000 21 C 5.575729 6.680381 2.830720 2.417130 1.396611 22 C 5.551195 6.312781 2.446285 2.782704 2.413024 23 C 4.563971 5.084255 1.406491 2.403578 2.784589 24 H 5.004592 5.156861 2.163391 3.397096 3.871951 25 H 6.526509 7.158262 3.426070 3.869996 3.400273 26 H 6.562659 7.729113 3.917791 3.403407 2.158263 27 H 5.064311 6.568546 3.427920 2.155075 1.087291 28 H 2.839187 4.299700 2.167408 1.089034 2.141029 29 C 6.172719 5.366192 6.180553 6.922022 8.145057 30 H 6.674892 5.618851 6.697193 7.588060 8.824186 31 H 6.947009 6.229538 7.058153 7.675673 8.867624 32 H 6.216953 5.592941 5.655729 6.425035 7.554098 33 H 5.228969 4.255753 6.404002 6.990539 8.344268 34 H 3.049655 2.542404 4.672370 5.046430 6.421981 21 22 23 24 25 21 C 0.000000 22 C 1.395080 0.000000 23 C 2.418393 1.396908 0.000000 24 H 3.394686 2.143135 1.087546 0.000000 25 H 2.156020 1.087308 2.155844 2.461067 0.000000 26 H 1.087071 2.157388 3.404961 4.290773 2.486877 27 H 2.157376 3.400008 3.871866 4.959242 4.301133 28 H 3.394297 3.871526 3.398640 4.310712 4.958834 29 C 8.688129 8.127755 6.899396 6.690620 8.791111 30 H 9.267834 8.572911 7.293181 6.931270 9.156018 31 H 9.472889 8.998005 7.822972 7.674841 9.680459 32 H 7.993683 7.405074 6.247427 6.034959 8.017053 33 H 9.113093 8.691476 7.397985 7.311467 9.491786 34 H 7.332517 7.097037 5.876980 6.033896 8.015727 26 27 28 29 30 26 H 0.000000 27 H 2.487611 0.000000 28 H 4.289618 2.458739 0.000000 29 C 9.698460 8.820041 6.732992 0.000000 30 H 10.291338 9.572519 7.477943 1.099069 0.000000 31 H 10.455789 9.464010 7.403900 1.099075 1.757432 32 H 8.967284 8.261551 6.361324 1.089048 1.767792 33 H 10.171067 8.919618 6.553500 2.177856 2.514685 34 H 8.383829 6.927600 4.487905 3.507020 4.102907 31 32 33 34 31 H 0.000000 32 H 1.768833 0.000000 33 H 2.522838 3.105015 0.000000 34 H 4.109522 3.898197 2.257487 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1644882 0.3151625 0.3058497 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.7927385740 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000140 0.000117 0.000001 Rot= 1.000000 0.000008 0.000010 0.000032 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) = -796.935759752 A.U. after 7 cycles NFock= 7 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 -0.001543129 0.000441252 0.001377801 2 6 0.002400442 -0.000382761 -0.002072918 3 6 -0.000339006 -0.001747466 -0.000090971 4 1 -0.000517007 0.001691008 0.000785777 5 6 0.000002957 -0.000006549 0.000000478 6 1 0.000003638 0.000002353 -0.000001306 7 1 0.000001844 0.000001229 0.000000479 8 1 0.000002520 0.000003303 0.000001731 9 14 -0.000002749 -0.000001113 -0.000006790 10 6 0.000003859 0.000005903 0.000004593 11 1 -0.000002761 -0.000006174 -0.000000082 12 1 -0.000000298 -0.000005451 -0.000001842 13 1 0.000001533 -0.000004547 -0.000001340 14 6 0.000000934 -0.000002318 -0.000001501 15 1 -0.000005357 -0.000001554 0.000000068 16 1 -0.000004847 0.000001884 0.000000082 17 1 -0.000004356 -0.000001308 0.000000128 18 6 -0.000003752 -0.000000007 0.000005962 19 6 0.000001793 0.000002708 0.000000374 20 6 -0.000001801 0.000005647 -0.000004409 21 6 -0.000003891 0.000001701 0.000003185 22 6 0.000003049 0.000001852 0.000001198 23 6 -0.000002429 0.000000911 -0.000005003 24 1 -0.000000334 -0.000000571 0.000001205 25 1 -0.000001515 0.000002293 0.000000356 26 1 -0.000001353 0.000004940 0.000000192 27 1 -0.000002202 0.000006038 0.000000625 28 1 -0.000001965 0.000003726 0.000000227 29 6 -0.000004367 -0.000006407 -0.000000019 30 1 0.000006802 -0.000003473 -0.000000457 31 1 0.000005307 -0.000001970 -0.000001560 32 1 0.000005969 -0.000003762 0.000001767 33 1 0.000001111 -0.000001726 -0.000002420 34 1 0.000001359 0.000000409 0.000004393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400442 RMS 0.000460199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507345 RMS 0.000182255 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= -4.09D-08 DEPred=-4.23D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 4.63D-03 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00031 0.00108 0.00116 0.00131 0.00212 Eigenvalues --- 0.00410 0.01319 0.01331 0.01930 0.01998 Eigenvalues --- 0.02079 0.02137 0.02146 0.02241 0.02260 Eigenvalues --- 0.02323 0.02472 0.02535 0.02906 0.02981 Eigenvalues --- 0.03146 0.03400 0.03971 0.04126 0.05021 Eigenvalues --- 0.05190 0.05216 0.05419 0.05508 0.05611 Eigenvalues --- 0.06946 0.06966 0.08489 0.09665 0.11908 Eigenvalues --- 0.12333 0.13130 0.13639 0.13859 0.14672 Eigenvalues --- 0.14724 0.15049 0.15494 0.15667 0.15952 Eigenvalues --- 0.15995 0.15997 0.16009 0.16054 0.16202 Eigenvalues --- 0.16251 0.16404 0.16583 0.16747 0.17423 Eigenvalues --- 0.18398 0.18611 0.19471 0.19802 0.20039 Eigenvalues --- 0.20407 0.21990 0.21999 0.23339 0.28523 Eigenvalues --- 0.30669 0.33235 0.33723 0.33801 0.33895 Eigenvalues --- 0.33950 0.34051 0.34068 0.34099 0.34129 Eigenvalues --- 0.34246 0.34292 0.34469 0.34483 0.34727 Eigenvalues --- 0.34799 0.34954 0.35089 0.35127 0.35131 Eigenvalues --- 0.35151 0.35154 0.41321 0.41406 0.43764 Eigenvalues --- 0.45576 0.45698 0.46022 0.46501 0.62684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.85689604D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96010 0.04194 -0.00204 Iteration 1 RMS(Cart)= 0.00062172 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 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 2.53836 0.00000 0.00000 0.00000 0.00000 2.53836 R2 2.84444 0.00001 0.00000 0.00001 0.00001 2.84446 R3 2.06304 0.00000 0.00000 0.00000 0.00001 2.06305 R4 2.85476 0.00000 0.00000 -0.00001 -0.00001 2.85475 R5 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R6 2.08532 0.00000 0.00000 0.00000 0.00000 2.08533 R7 2.91111 0.00000 0.00000 0.00000 0.00000 2.91111 R8 3.64419 0.00000 0.00000 -0.00002 -0.00001 3.64417 R9 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R10 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 R11 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 R12 3.57466 0.00000 0.00000 -0.00001 -0.00001 3.57465 R13 3.58259 0.00000 0.00000 -0.00001 0.00000 3.58259 R14 3.58248 0.00000 0.00000 0.00000 0.00000 3.58248 R15 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R16 2.07144 0.00000 0.00000 0.00001 0.00001 2.07145 R17 2.07109 0.00000 0.00000 0.00001 0.00001 2.07110 R18 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R20 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R21 2.66201 0.00000 0.00000 0.00001 0.00001 2.66202 R22 2.65788 0.00000 0.00000 -0.00001 -0.00001 2.65787 R23 2.63632 0.00000 0.00000 -0.00001 -0.00001 2.63632 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63921 0.00000 0.00000 0.00001 0.00001 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00001 0.00001 2.63978 R30 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07694 0.00000 0.00000 -0.00001 -0.00001 2.07693 R33 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 R34 2.05800 0.00000 0.00000 0.00001 0.00001 2.05801 A1 2.29984 0.00000 0.00000 0.00000 0.00001 2.29984 A2 2.01058 0.00000 0.00000 0.00000 0.00000 2.01058 A3 1.97268 0.00000 0.00000 0.00000 0.00000 1.97268 A4 2.33650 0.00000 0.00000 -0.00001 -0.00001 2.33648 A5 1.99496 0.00002 0.00000 0.00004 0.00004 1.99500 A6 1.95138 -0.00001 0.00000 -0.00003 -0.00002 1.95135 A7 1.84278 -0.00001 0.00001 -0.00002 -0.00002 1.84277 A8 2.06173 0.00015 0.00000 0.00002 0.00002 2.06175 A9 1.91209 -0.00018 0.00001 0.00003 0.00004 1.91213 A10 1.85412 0.00050 0.00000 0.00003 0.00003 1.85415 A11 1.83252 -0.00055 0.00000 -0.00009 -0.00010 1.83242 A12 1.94273 0.00002 -0.00001 0.00001 0.00000 1.94274 A13 1.94563 0.00000 0.00000 -0.00001 -0.00001 1.94562 A14 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A15 1.96534 0.00000 0.00000 -0.00002 -0.00002 1.96532 A16 1.87937 0.00000 0.00000 0.00001 0.00001 1.87938 A17 1.88069 0.00000 0.00000 0.00002 0.00002 1.88071 A18 1.86975 0.00000 0.00000 0.00000 0.00000 1.86975 A19 1.91626 0.00000 0.00001 0.00001 0.00002 1.91628 A20 1.91860 0.00000 0.00001 0.00002 0.00003 1.91863 A21 1.89472 0.00000 -0.00001 -0.00004 -0.00005 1.89467 A22 1.91047 0.00000 0.00000 0.00001 0.00001 1.91048 A23 1.92698 0.00000 0.00000 0.00001 0.00000 1.92698 A24 1.89666 0.00000 0.00000 -0.00001 -0.00001 1.89665 A25 1.94734 0.00001 -0.00001 0.00005 0.00004 1.94738 A26 1.91535 0.00000 0.00001 -0.00001 0.00000 1.91535 A27 1.96276 0.00000 0.00000 -0.00002 -0.00002 1.96274 A28 1.87904 0.00000 0.00000 0.00001 0.00001 1.87906 A29 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A30 1.87604 0.00000 0.00000 -0.00004 -0.00003 1.87600 A31 1.92743 0.00000 0.00000 -0.00003 -0.00003 1.92740 A32 1.95136 0.00000 0.00000 0.00006 0.00006 1.95141 A33 1.94792 0.00000 0.00000 -0.00001 -0.00001 1.94791 A34 1.87356 0.00000 0.00000 0.00000 0.00000 1.87356 A35 1.88015 0.00000 0.00000 -0.00002 -0.00002 1.88013 A36 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A37 2.10262 0.00000 0.00000 -0.00005 -0.00005 2.10257 A38 2.13409 0.00000 0.00000 0.00004 0.00004 2.13413 A39 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 A40 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A45 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A46 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09556 0.00000 0.00000 0.00001 0.00001 2.09556 A51 2.09257 0.00000 0.00000 -0.00001 -0.00001 2.09256 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09050 0.00000 0.00000 0.00001 0.00001 2.09051 A54 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07163 A55 1.92398 0.00000 0.00000 0.00000 0.00000 1.92398 A56 1.92713 0.00000 0.00000 -0.00001 -0.00001 1.92712 A57 1.99006 0.00000 0.00000 -0.00001 0.00000 1.99006 A58 1.85295 0.00000 0.00000 0.00001 0.00001 1.85296 A59 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A60 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 D1 0.03584 -0.00039 0.00000 0.00002 0.00002 0.03586 D2 -3.13730 0.00039 0.00000 0.00003 0.00003 -3.13727 D3 -3.12124 -0.00039 0.00000 0.00002 0.00002 -3.12122 D4 -0.01120 0.00039 0.00000 0.00003 0.00003 -0.01117 D5 2.11314 0.00000 -0.00001 -0.00012 -0.00012 2.11302 D6 -2.12817 0.00000 -0.00001 -0.00011 -0.00012 -2.12828 D7 -0.00528 0.00000 -0.00001 -0.00012 -0.00013 -0.00541 D8 -1.01322 0.00000 -0.00001 -0.00012 -0.00013 -1.01335 D9 1.02866 0.00000 -0.00001 -0.00011 -0.00012 1.02854 D10 -3.13164 0.00000 -0.00001 -0.00012 -0.00013 -3.13177 D11 2.26893 0.00151 0.00000 0.00000 0.00000 2.26893 D12 0.19955 0.00078 0.00000 -0.00004 -0.00004 0.19951 D13 -2.04921 0.00079 0.00000 -0.00010 -0.00010 -2.04931 D14 -0.84169 0.00074 0.00000 -0.00001 -0.00001 -0.84170 D15 -2.91107 0.00002 0.00000 -0.00005 -0.00005 -2.91112 D16 1.12336 0.00003 0.00000 -0.00011 -0.00011 1.12325 D17 0.90386 0.00018 0.00003 -0.00007 -0.00005 0.90381 D18 2.98703 0.00018 0.00003 -0.00007 -0.00004 2.98698 D19 -1.21238 0.00018 0.00002 -0.00008 -0.00005 -1.21243 D20 -1.15954 -0.00027 0.00002 -0.00008 -0.00006 -1.15960 D21 0.92362 -0.00027 0.00002 -0.00008 -0.00006 0.92357 D22 3.00740 -0.00027 0.00002 -0.00009 -0.00007 3.00734 D23 3.13823 0.00009 0.00003 0.00000 0.00003 3.13826 D24 -1.06179 0.00009 0.00003 0.00001 0.00004 -1.06175 D25 1.02199 0.00009 0.00003 0.00000 0.00003 1.02201 D26 1.20921 0.00015 0.00005 0.00020 0.00025 1.20946 D27 -0.89344 0.00015 0.00005 0.00017 0.00022 -0.89323 D28 -2.96595 0.00015 0.00005 0.00019 0.00024 -2.96571 D29 -3.10224 -0.00022 0.00006 0.00014 0.00020 -3.10204 D30 1.07829 -0.00022 0.00006 0.00011 0.00017 1.07846 D31 -0.99421 -0.00022 0.00006 0.00013 0.00019 -0.99402 D32 -1.10335 0.00008 0.00005 0.00014 0.00019 -1.10316 D33 3.07718 0.00007 0.00005 0.00011 0.00015 3.07734 D34 1.00468 0.00007 0.00005 0.00013 0.00018 1.00485 D35 -3.07351 0.00000 -0.00001 -0.00024 -0.00024 -3.07375 D36 -0.99232 0.00000 -0.00001 -0.00020 -0.00020 -0.99252 D37 1.09496 0.00000 0.00000 -0.00026 -0.00026 1.09470 D38 -0.96594 0.00000 0.00000 -0.00020 -0.00019 -0.96614 D39 1.11525 0.00000 0.00000 -0.00016 -0.00016 1.11509 D40 -3.08065 0.00000 0.00001 -0.00022 -0.00021 -3.08086 D41 1.12124 0.00000 0.00000 -0.00020 -0.00020 1.12104 D42 -3.08076 0.00000 0.00000 -0.00016 -0.00016 -3.08092 D43 -0.99348 0.00000 0.00001 -0.00022 -0.00021 -0.99369 D44 -3.08308 0.00000 0.00002 -0.00011 -0.00009 -3.08317 D45 -0.99820 0.00000 0.00002 -0.00009 -0.00007 -0.99826 D46 1.10916 0.00000 0.00002 -0.00006 -0.00004 1.10912 D47 1.09395 0.00000 0.00001 -0.00014 -0.00013 1.09382 D48 -3.10434 0.00000 0.00001 -0.00012 -0.00011 -3.10445 D49 -0.99699 0.00000 0.00001 -0.00009 -0.00008 -0.99707 D50 -1.01177 0.00000 0.00001 -0.00015 -0.00014 -1.01191 D51 1.07312 0.00000 0.00001 -0.00013 -0.00012 1.07300 D52 -3.10272 0.00000 0.00001 -0.00010 -0.00009 -3.10280 D53 1.03796 0.00000 0.00002 0.00085 0.00087 1.03883 D54 -2.10767 0.00000 0.00002 0.00098 0.00100 -2.10667 D55 3.13936 0.00000 0.00002 0.00084 0.00087 3.14022 D56 -0.00627 0.00000 0.00002 0.00097 0.00099 -0.00528 D57 -1.04833 0.00000 0.00002 0.00086 0.00087 -1.04745 D58 2.08923 0.00000 0.00001 0.00099 0.00100 2.09023 D59 3.13834 0.00000 0.00000 0.00012 0.00012 3.13846 D60 -0.00245 0.00000 0.00000 0.00015 0.00015 -0.00230 D61 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D62 -3.14020 0.00000 0.00000 0.00003 0.00003 -3.14018 D63 -3.13660 0.00000 0.00000 -0.00013 -0.00013 -3.13673 D64 0.00333 0.00000 0.00000 -0.00016 -0.00015 0.00318 D65 0.00107 0.00000 0.00000 0.00000 -0.00001 0.00107 D66 3.14101 0.00000 0.00000 -0.00003 -0.00003 3.14098 D67 -0.00126 0.00000 0.00000 0.00000 0.00001 -0.00125 D68 3.14112 0.00000 0.00000 0.00002 0.00002 3.14114 D69 3.13955 0.00000 0.00000 -0.00002 -0.00002 3.13953 D70 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00127 D71 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D72 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D73 3.14107 0.00000 0.00000 -0.00002 -0.00002 3.14105 D74 -0.00025 0.00000 0.00000 -0.00002 -0.00001 -0.00026 D75 0.00138 0.00000 0.00000 -0.00001 0.00000 0.00137 D76 -3.14103 0.00000 0.00000 0.00003 0.00003 -3.14100 D77 -3.14049 0.00000 0.00000 -0.00001 -0.00001 -3.14050 D78 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D79 -0.00207 0.00000 0.00000 0.00001 0.00001 -0.00207 D80 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D81 3.14033 0.00000 0.00000 -0.00002 -0.00002 3.14030 D82 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-7.200920D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078690 0.161217 -0.101111 2 6 0 0.919983 0.943935 0.594504 3 6 0 1.869439 0.698827 1.743666 4 1 0 2.832101 1.139060 1.431887 5 6 0 2.170522 -0.759413 2.138647 6 1 0 2.481866 -1.354062 1.271606 7 1 0 2.984335 -0.788216 2.871377 8 1 0 1.308533 -1.258805 2.594083 9 14 0 1.316718 1.738699 3.270736 10 6 0 -0.302405 1.048428 3.963708 11 1 0 -0.679742 1.659937 4.791800 12 1 0 -1.068003 1.042042 3.179236 13 1 0 -0.196877 0.020617 4.329268 14 6 0 1.066302 3.548273 2.763900 15 1 0 0.809587 4.158533 3.637865 16 1 0 1.973599 3.976641 2.321066 17 1 0 0.256263 3.654374 2.033312 18 6 0 2.683938 1.659250 4.581584 19 6 0 3.982559 2.119453 4.288030 20 6 0 5.005426 2.075582 5.235692 21 6 0 4.752494 1.567456 6.511767 22 6 0 3.474822 1.106051 6.829419 23 6 0 2.457104 1.151980 5.873647 24 1 0 1.469402 0.786197 6.144581 25 1 0 3.269697 0.709510 7.820842 26 1 0 5.546861 1.532119 7.253019 27 1 0 5.998405 2.437604 4.980479 28 1 0 4.204788 2.522021 3.300836 29 6 0 -0.276168 -1.295597 0.031036 30 1 0 -1.354823 -1.409553 0.208401 31 1 0 -0.062074 -1.828865 -0.905851 32 1 0 0.249178 -1.808681 0.835269 33 1 0 -0.464080 0.661694 -0.905332 34 1 0 0.956144 1.980336 0.252487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343243 0.000000 3 C 2.626596 1.510668 0.000000 4 H 3.299626 2.096540 1.103508 0.000000 5 C 3.199974 2.617178 1.540496 2.131056 0.000000 6 H 3.155261 2.859849 2.193687 2.522700 1.096496 7 H 4.263787 3.527896 2.173942 2.410333 1.095452 8 H 3.285276 3.000225 2.206841 3.069482 1.095371 9 Si 3.923074 2.819800 1.928414 2.457096 2.872485 10 C 4.177934 3.585623 3.125335 4.030318 3.565741 11 H 5.173196 4.548525 4.088176 4.888085 4.584374 12 H 3.584890 3.262293 3.287434 4.274746 3.849170 13 H 4.441167 4.006040 3.378605 4.338254 3.318410 14 C 4.544867 3.392679 3.131334 3.270568 4.490703 15 H 5.522019 4.428079 4.084219 4.251367 5.318458 16 H 4.900519 3.645330 3.329911 3.095082 4.743655 17 H 4.097492 3.139614 3.379570 3.650132 4.812173 18 C 5.564086 4.418147 3.104771 3.195801 3.475841 19 C 6.191885 4.939975 3.599617 3.231451 4.023829 20 C 7.511257 6.285865 4.891229 4.479883 5.066120 21 C 8.219008 7.077494 5.639265 5.447625 5.586151 22 C 7.775517 6.740004 5.348642 5.435765 5.213876 23 C 6.506627 5.502307 4.196123 4.457581 4.205446 24 H 6.429101 5.579435 4.419923 4.918429 4.350630 25 H 8.558065 7.602373 6.236418 6.418314 5.971035 26 H 9.266255 8.129562 6.676135 6.435060 6.542750 27 H 8.126962 6.874460 5.527085 4.929929 5.740176 28 H 5.845624 4.539222 3.347039 2.699967 4.031964 29 C 1.505222 2.600726 3.393296 4.189424 3.273501 30 H 2.148971 3.295865 4.147068 5.051998 4.071436 31 H 2.151243 3.302108 4.140037 4.759186 3.923924 32 H 2.187777 2.843386 3.120581 3.964420 2.547807 33 H 1.091718 2.060291 3.530422 4.068818 4.269248 34 H 2.050403 1.091976 2.167945 2.370221 3.540980 6 7 8 9 10 6 H 0.000000 7 H 1.769725 0.000000 8 H 1.770517 1.762571 0.000000 9 Si 3.862546 3.053806 3.072939 0.000000 10 C 4.557581 3.920346 3.129588 1.891624 0.000000 11 H 5.609966 4.806967 4.159597 2.511113 1.096386 12 H 4.688489 4.457136 3.359199 2.486080 1.096164 13 H 4.291235 3.591624 2.629457 2.522551 1.095978 14 C 5.316357 4.742947 4.816172 1.895825 3.092268 15 H 6.227713 5.457780 5.539493 2.499513 3.318953 16 H 5.456748 4.901866 5.284576 2.518283 4.056217 17 H 5.533348 5.280278 5.055795 2.515073 3.290819 18 C 4.480719 3.000856 3.789056 1.895765 3.110164 19 C 4.839029 3.384952 4.629525 2.878640 4.428679 20 C 5.817628 4.228018 5.635890 4.192984 5.553923 21 C 6.414851 4.682736 5.932695 4.726326 5.684540 22 C 6.158523 4.415306 5.312573 4.209736 4.741631 23 C 5.240195 3.613303 4.229260 2.901700 3.357600 24 H 5.417719 3.935436 4.100481 3.031428 2.822104 25 H 6.911693 5.178978 5.919412 5.057353 5.268041 26 H 7.314475 5.581154 6.889003 5.813378 6.728108 27 H 6.363845 4.892734 6.430648 5.032880 6.531757 28 H 4.702155 3.554098 4.814814 2.992565 4.788075 29 C 3.024761 4.353832 3.013609 4.715919 4.578324 30 H 3.981666 5.128917 3.578780 5.140673 4.609945 31 H 3.382068 4.962963 3.801719 5.663255 5.661200 32 H 2.319905 3.559237 2.125564 4.433401 4.272523 33 H 4.181020 5.315763 4.367651 4.665911 4.887049 34 H 3.805870 4.317062 4.012391 3.049300 4.028096 11 12 13 14 15 11 H 0.000000 12 H 1.770001 0.000000 13 H 1.770442 1.767694 0.000000 14 C 3.275189 3.317975 4.060833 0.000000 15 H 3.129321 3.667179 4.314321 1.096419 0.000000 16 H 4.302541 4.312734 4.939025 1.096717 1.766910 17 H 3.530317 3.145012 4.322146 1.095983 1.770575 18 C 3.370242 4.052726 3.323835 3.080443 3.263467 19 C 4.711899 5.281895 4.677018 3.587346 3.827312 20 C 5.717599 6.494902 5.666431 4.878040 4.949425 21 C 5.698774 6.727555 5.626036 5.617664 5.524446 22 C 4.660374 5.827966 4.572778 5.319198 5.158211 23 C 3.356816 4.438278 3.272416 4.164982 4.092969 24 H 2.685564 3.911156 2.580302 4.384125 4.253426 25 H 5.067196 6.361660 4.968178 6.203723 5.953587 26 H 6.696605 7.784105 6.619930 6.655259 6.512231 27 H 6.725921 7.424701 6.681873 5.520186 5.629213 28 H 5.179266 5.477905 5.166174 3.345383 3.784065 29 C 5.618089 4.000340 4.495943 5.721351 6.628395 30 H 5.557432 3.862441 4.513067 6.080499 6.888359 31 H 6.709432 5.093322 5.553848 6.607111 7.566643 32 H 5.343065 3.918644 3.969046 5.751893 6.616362 33 H 5.787945 4.146454 5.280475 4.913011 5.872883 34 H 4.835715 3.680139 4.667987 2.962728 4.028251 16 17 18 19 20 16 H 0.000000 17 H 1.770848 0.000000 18 C 3.314336 4.045716 0.000000 19 C 3.369572 4.617902 1.408679 0.000000 20 C 4.615306 5.941580 2.447549 1.395079 0.000000 21 C 5.575697 6.680410 2.830716 2.417128 1.396615 22 C 5.551505 6.313138 2.446281 2.782704 2.413028 23 C 4.564353 5.084668 1.406486 2.403580 2.784595 24 H 5.005238 5.157584 2.163395 3.397103 3.871958 25 H 6.526986 7.158806 3.426063 3.869996 3.400280 26 H 6.562625 7.729148 3.917787 3.403404 2.158266 27 H 5.063613 6.567992 3.427921 2.155073 1.087291 28 H 2.837969 4.298801 2.167412 1.089036 2.141028 29 C 6.172697 5.366080 6.180682 6.922523 8.145460 30 H 6.674791 5.618653 6.697304 7.588472 8.824545 31 H 6.947003 6.229441 7.058291 7.676241 8.868078 32 H 6.217007 5.592882 5.655924 6.425724 7.554675 33 H 5.228843 4.255662 6.404013 6.990613 8.344265 34 H 3.049503 2.542356 4.672200 5.046201 6.421689 21 22 23 24 25 21 C 0.000000 22 C 1.395078 0.000000 23 C 2.418394 1.396911 0.000000 24 H 3.394685 2.143133 1.087547 0.000000 25 H 2.156023 1.087308 2.155842 2.461056 0.000000 26 H 1.087070 2.157386 3.404962 4.290770 2.486882 27 H 2.157382 3.400013 3.871872 4.959249 4.301141 28 H 3.394297 3.871527 3.398642 4.310720 4.958835 29 C 8.688175 8.127475 6.899095 6.690015 8.790602 30 H 9.267919 8.572726 7.292960 6.930786 9.155648 31 H 9.472915 8.997653 7.822614 7.674148 9.679835 32 H 7.993797 7.404747 6.247056 6.034163 8.016424 33 H 9.112980 8.691305 7.397855 7.311301 9.491548 34 H 7.332211 7.096770 5.876776 6.033752 8.015455 26 27 28 29 30 26 H 0.000000 27 H 2.487616 0.000000 28 H 4.289618 2.458738 0.000000 29 C 9.698488 8.820660 6.733852 0.000000 30 H 10.291420 9.573052 7.478617 1.099064 0.000000 31 H 10.455788 9.464726 7.404899 1.099076 1.757435 32 H 8.967380 8.262404 6.362456 1.089052 1.767792 33 H 10.170926 8.919661 6.553701 2.177862 2.514734 34 H 8.383497 6.927294 4.487710 3.507046 4.102909 31 32 33 34 31 H 0.000000 32 H 1.768837 0.000000 33 H 2.522794 3.105025 0.000000 34 H 4.109566 3.898216 2.257521 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1644463 0.3151632 0.3058521 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.7919252905 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000013 -0.000034 0.000003 Rot= 1.000000 -0.000002 -0.000004 -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) = -796.935759760 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 -0.001545694 0.000441991 0.001374139 2 6 0.002399677 -0.000386888 -0.002067054 3 6 -0.000336162 -0.001743122 -0.000091649 4 1 -0.000515180 0.001686492 0.000785113 5 6 0.000002583 -0.000001532 -0.000000656 6 1 0.000003728 0.000001831 0.000000352 7 1 0.000002535 0.000001545 0.000000273 8 1 0.000002625 0.000000702 -0.000000080 9 14 -0.000002490 0.000000074 -0.000001573 10 6 0.000000705 0.000000362 0.000000936 11 1 -0.000001488 -0.000004198 -0.000000242 12 1 0.000000012 -0.000004697 -0.000000774 13 1 0.000001200 -0.000003085 -0.000000695 14 6 -0.000003031 -0.000001104 0.000000151 15 1 -0.000004327 -0.000001378 -0.000000027 16 1 -0.000003957 0.000000565 0.000000008 17 1 -0.000003444 -0.000001897 -0.000000392 18 6 -0.000001842 -0.000000123 0.000001496 19 6 0.000000160 0.000003150 0.000000559 20 6 -0.000002162 0.000005206 -0.000001199 21 6 -0.000002270 0.000002264 0.000001378 22 6 0.000000630 0.000002862 0.000000820 23 6 -0.000001169 0.000001092 -0.000001143 24 1 -0.000000235 -0.000000635 -0.000000248 25 1 -0.000000454 0.000001863 0.000000086 26 1 -0.000001166 0.000005000 0.000000415 27 1 -0.000002104 0.000005450 0.000000878 28 1 -0.000002078 0.000003230 0.000000149 29 6 0.000002896 -0.000003796 0.000000326 30 1 0.000003588 -0.000003910 -0.000000604 31 1 0.000004457 -0.000001889 -0.000000462 32 1 0.000004007 -0.000002417 0.000000015 33 1 0.000000764 -0.000002476 -0.000000634 34 1 -0.000000317 -0.000000532 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399677 RMS 0.000459539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505927 RMS 0.000182079 Search for a local minimum. Step number 5 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 5 DE= -7.50D-09 DEPred=-7.20D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.52D-03 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00030 0.00108 0.00116 0.00132 0.00219 Eigenvalues --- 0.00426 0.01311 0.01341 0.01936 0.01995 Eigenvalues --- 0.02080 0.02136 0.02147 0.02240 0.02272 Eigenvalues --- 0.02316 0.02476 0.02552 0.02908 0.02977 Eigenvalues --- 0.03162 0.03411 0.03706 0.04128 0.04990 Eigenvalues --- 0.05189 0.05203 0.05420 0.05469 0.05605 Eigenvalues --- 0.06936 0.06975 0.08517 0.09665 0.11892 Eigenvalues --- 0.12259 0.13139 0.13631 0.13832 0.14661 Eigenvalues --- 0.14738 0.15040 0.15277 0.15584 0.15952 Eigenvalues --- 0.15996 0.16001 0.16009 0.16055 0.16198 Eigenvalues --- 0.16240 0.16379 0.16600 0.16702 0.17368 Eigenvalues --- 0.18470 0.18613 0.19345 0.19800 0.20022 Eigenvalues --- 0.20407 0.21991 0.22009 0.23294 0.28566 Eigenvalues --- 0.30647 0.33084 0.33705 0.33804 0.33891 Eigenvalues --- 0.33960 0.34045 0.34070 0.34092 0.34122 Eigenvalues --- 0.34246 0.34292 0.34447 0.34496 0.34727 Eigenvalues --- 0.34774 0.34975 0.35091 0.35128 0.35132 Eigenvalues --- 0.35153 0.35155 0.41315 0.41382 0.43579 Eigenvalues --- 0.45535 0.45702 0.46004 0.46501 0.62549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.84408012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11087 -0.10351 -0.00973 0.00237 Iteration 1 RMS(Cart)= 0.00009675 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 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 2.53836 0.00000 0.00000 0.00000 0.00000 2.53836 R2 2.84446 0.00000 0.00000 0.00000 0.00000 2.84446 R3 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R4 2.85475 0.00000 0.00000 0.00000 0.00000 2.85475 R5 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R6 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 R7 2.91111 0.00000 0.00000 0.00000 0.00000 2.91112 R8 3.64417 0.00000 0.00000 0.00000 0.00000 3.64417 R9 2.07208 0.00000 0.00000 0.00000 0.00000 2.07207 R10 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 R11 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 R12 3.57465 0.00000 0.00000 0.00000 0.00000 3.57465 R13 3.58259 0.00000 0.00000 0.00000 0.00000 3.58259 R14 3.58248 0.00000 0.00000 0.00000 0.00000 3.58248 R15 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R16 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R17 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 R18 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R20 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R21 2.66202 0.00000 0.00000 0.00000 0.00000 2.66202 R22 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63631 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63978 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R33 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 R34 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 A1 2.29984 0.00000 0.00000 0.00000 0.00000 2.29984 A2 2.01058 0.00000 0.00000 0.00000 0.00000 2.01058 A3 1.97268 0.00000 0.00000 0.00000 0.00000 1.97268 A4 2.33648 0.00000 0.00000 0.00000 0.00000 2.33648 A5 1.99500 0.00002 0.00000 0.00000 0.00001 1.99501 A6 1.95135 0.00000 0.00000 0.00000 0.00000 1.95135 A7 1.84277 -0.00001 0.00000 0.00001 0.00000 1.84277 A8 2.06175 0.00015 0.00000 0.00000 0.00000 2.06175 A9 1.91213 -0.00018 0.00000 -0.00001 -0.00001 1.91212 A10 1.85415 0.00050 0.00001 0.00000 0.00001 1.85416 A11 1.83242 -0.00055 -0.00001 0.00000 -0.00001 1.83241 A12 1.94274 0.00002 0.00000 0.00000 0.00000 1.94274 A13 1.94562 0.00000 0.00000 0.00000 0.00000 1.94562 A14 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A15 1.96532 0.00000 0.00000 -0.00001 -0.00001 1.96531 A16 1.87938 0.00000 0.00000 0.00000 0.00000 1.87938 A17 1.88071 0.00000 0.00000 0.00001 0.00001 1.88072 A18 1.86975 0.00000 0.00000 0.00000 0.00000 1.86975 A19 1.91628 0.00000 0.00000 -0.00001 -0.00001 1.91627 A20 1.91863 0.00000 0.00000 0.00001 0.00001 1.91864 A21 1.89467 0.00000 0.00000 -0.00001 -0.00001 1.89467 A22 1.91048 0.00000 0.00000 0.00001 0.00001 1.91048 A23 1.92698 0.00000 0.00000 -0.00001 -0.00001 1.92698 A24 1.89665 0.00000 0.00000 0.00001 0.00001 1.89666 A25 1.94738 0.00000 0.00001 0.00002 0.00002 1.94741 A26 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A27 1.96274 0.00000 0.00000 -0.00001 -0.00001 1.96273 A28 1.87906 0.00000 0.00000 0.00001 0.00001 1.87906 A29 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A30 1.87600 0.00000 0.00000 -0.00001 -0.00001 1.87599 A31 1.92740 0.00000 0.00000 0.00000 -0.00001 1.92740 A32 1.95141 0.00000 0.00001 0.00000 0.00001 1.95142 A33 1.94791 0.00000 0.00000 0.00000 0.00000 1.94792 A34 1.87356 0.00000 0.00000 0.00000 0.00000 1.87356 A35 1.88013 0.00000 0.00000 0.00000 0.00000 1.88012 A36 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A37 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A38 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A39 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 A40 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A45 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A46 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A54 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A55 1.92398 0.00000 0.00000 0.00000 0.00000 1.92398 A56 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A57 1.99006 0.00000 0.00000 0.00001 0.00000 1.99006 A58 1.85296 0.00000 0.00000 0.00000 0.00000 1.85296 A59 1.88116 0.00000 0.00000 0.00000 0.00000 1.88117 A60 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 D1 0.03586 -0.00039 0.00000 -0.00001 0.00000 0.03586 D2 -3.13727 0.00039 0.00001 -0.00001 -0.00001 -3.13728 D3 -3.12122 -0.00039 0.00000 0.00000 0.00000 -3.12122 D4 -0.01117 0.00039 0.00001 0.00000 0.00000 -0.01117 D5 2.11302 0.00000 -0.00001 0.00005 0.00005 2.11307 D6 -2.12828 0.00000 0.00000 0.00005 0.00004 -2.12824 D7 -0.00541 0.00000 0.00000 0.00005 0.00004 -0.00537 D8 -1.01335 0.00000 0.00000 0.00004 0.00004 -1.01331 D9 1.02854 0.00000 0.00000 0.00004 0.00004 1.02857 D10 -3.13177 0.00000 0.00000 0.00004 0.00004 -3.13174 D11 2.26893 0.00151 0.00000 0.00000 0.00000 2.26893 D12 0.19951 0.00078 -0.00001 -0.00001 -0.00001 0.19949 D13 -2.04931 0.00079 -0.00001 0.00000 -0.00001 -2.04932 D14 -0.84170 0.00074 0.00000 0.00001 0.00000 -0.84170 D15 -2.91112 0.00002 -0.00001 0.00000 -0.00001 -2.91114 D16 1.12325 0.00003 -0.00002 0.00001 -0.00001 1.12324 D17 0.90381 0.00019 -0.00001 0.00003 0.00002 0.90383 D18 2.98698 0.00019 -0.00001 0.00003 0.00002 2.98701 D19 -1.21243 0.00019 -0.00001 0.00003 0.00002 -1.21242 D20 -1.15960 -0.00027 -0.00001 0.00002 0.00001 -1.15959 D21 0.92357 -0.00027 -0.00001 0.00002 0.00001 0.92358 D22 3.00734 -0.00027 -0.00001 0.00002 0.00001 3.00734 D23 3.13826 0.00009 0.00000 0.00001 0.00001 3.13827 D24 -1.06175 0.00009 0.00000 0.00001 0.00001 -1.06174 D25 1.02201 0.00009 0.00000 0.00001 0.00001 1.02202 D26 1.20946 0.00015 0.00001 -0.00003 -0.00002 1.20944 D27 -0.89323 0.00015 0.00001 -0.00004 -0.00003 -0.89325 D28 -2.96571 0.00014 0.00001 -0.00004 -0.00003 -2.96574 D29 -3.10204 -0.00022 0.00001 -0.00003 -0.00002 -3.10206 D30 1.07846 -0.00022 0.00000 -0.00004 -0.00003 1.07843 D31 -0.99402 -0.00022 0.00000 -0.00004 -0.00004 -0.99406 D32 -1.10316 0.00007 0.00001 -0.00002 -0.00001 -1.10318 D33 3.07734 0.00007 0.00000 -0.00003 -0.00002 3.07731 D34 1.00485 0.00007 0.00001 -0.00004 -0.00003 1.00482 D35 -3.07375 0.00000 -0.00003 0.00001 -0.00002 -3.07377 D36 -0.99252 0.00000 -0.00002 0.00003 0.00000 -0.99252 D37 1.09470 0.00000 -0.00003 0.00001 -0.00002 1.09468 D38 -0.96614 0.00000 -0.00002 0.00002 -0.00001 -0.96614 D39 1.11509 0.00000 -0.00002 0.00003 0.00002 1.11511 D40 -3.08086 0.00000 -0.00003 0.00001 -0.00001 -3.08088 D41 1.12104 0.00000 -0.00002 0.00002 0.00000 1.12104 D42 -3.08092 0.00000 -0.00002 0.00004 0.00002 -3.08089 D43 -0.99369 0.00000 -0.00003 0.00002 0.00000 -0.99369 D44 -3.08317 0.00000 -0.00001 -0.00003 -0.00004 -3.08321 D45 -0.99826 0.00000 -0.00001 -0.00003 -0.00004 -0.99830 D46 1.10912 0.00000 0.00000 -0.00003 -0.00003 1.10909 D47 1.09382 0.00000 -0.00001 -0.00003 -0.00004 1.09378 D48 -3.10445 0.00000 -0.00001 -0.00003 -0.00004 -3.10449 D49 -0.99707 0.00000 0.00000 -0.00003 -0.00004 -0.99711 D50 -1.01191 0.00000 -0.00001 -0.00003 -0.00004 -1.01195 D51 1.07300 0.00000 -0.00001 -0.00003 -0.00004 1.07296 D52 -3.10280 0.00000 0.00000 -0.00003 -0.00004 -3.10284 D53 1.03883 0.00000 0.00010 0.00004 0.00014 1.03897 D54 -2.10667 0.00000 0.00011 0.00005 0.00016 -2.10651 D55 3.14022 0.00000 0.00010 0.00002 0.00012 3.14034 D56 -0.00528 0.00000 0.00011 0.00003 0.00014 -0.00514 D57 -1.04745 0.00000 0.00010 0.00003 0.00013 -1.04732 D58 2.09023 0.00000 0.00011 0.00004 0.00015 2.09038 D59 3.13846 0.00000 0.00001 0.00001 0.00003 3.13849 D60 -0.00230 0.00000 0.00002 0.00001 0.00002 -0.00228 D61 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D62 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14017 D63 -3.13673 0.00000 -0.00001 -0.00001 -0.00003 -3.13676 D64 0.00318 0.00000 -0.00002 -0.00001 -0.00002 0.00315 D65 0.00107 0.00000 0.00000 0.00000 0.00000 0.00106 D66 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D67 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D68 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D69 3.13953 0.00000 0.00000 0.00001 0.00000 3.13953 D70 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D71 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D72 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D73 3.14105 0.00000 0.00000 -0.00001 -0.00001 3.14104 D74 -0.00026 0.00000 0.00000 0.00001 0.00000 -0.00026 D75 0.00137 0.00000 0.00000 0.00001 0.00001 0.00139 D76 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D77 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D78 0.00031 0.00000 0.00000 -0.00001 0.00000 0.00031 D79 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D80 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14119 D81 3.14030 0.00000 0.00000 0.00000 0.00000 3.14031 D82 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.065772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5052 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5107 -DE/DX = 0.0 ! ! R5 R(2,34) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1035 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5405 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9284 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0965 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0954 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8916 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8958 -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) 1.0962 -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) 1.096 -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) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0991 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.7713 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.1976 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.0262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.8705 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.305 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.8043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.5828 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.1296 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 109.5572 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 106.2351 -DE/DX = 0.0005 ! ! A11 A(4,3,9) 104.9898 -DE/DX = -0.0005 ! ! A12 A(5,3,9) 111.3107 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.476 -DE/DX = 0.0 ! ! A14 A(3,5,7) 109.9736 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.6046 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6806 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.7566 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.1288 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7948 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.9293 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5569 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4622 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.408 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6702 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5768 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.7414 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4568 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.662 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7144 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.487 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4321 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8078 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6073 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.347 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7233 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7262 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4686 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2768 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2542 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6065 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8534 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5401 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9548 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.979 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0661 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6194 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1665 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.214 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0378 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.067 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8951 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5271 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7774 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6954 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2362 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.4159 -DE/DX = 0.0 ! ! A57 A(1,29,32) 114.0219 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1667 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7828 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8749 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 2.0548 -DE/DX = -0.0004 ! ! D2 D(29,1,2,34) -179.7524 -DE/DX = 0.0004 ! ! D3 D(33,1,2,3) -178.8326 -DE/DX = -0.0004 ! ! D4 D(33,1,2,34) -0.6398 -DE/DX = 0.0004 ! ! D5 D(2,1,29,30) 121.0671 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.9416 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.3099 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.0604 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 58.9309 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.4374 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 130.0 -DE/DX = 0.0015 ! ! D12 D(1,2,3,5) 11.4309 -DE/DX = 0.0008 ! ! D13 D(1,2,3,9) -117.4166 -DE/DX = 0.0008 ! ! D14 D(34,2,3,4) -48.2261 -DE/DX = 0.0007 ! ! D15 D(34,2,3,5) -166.7952 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 64.3573 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 51.7847 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 171.1416 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -69.4673 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -66.4404 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 52.9165 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) 172.3076 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) 179.8091 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -60.8341 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 58.5571 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.2969 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -51.1781 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) -169.9226 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) -177.7337 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 61.7912 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -56.9532 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -63.2066 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.3183 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 57.5739 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.113 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.8674 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.7219 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.3555 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.8901 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.5205 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.2309 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.5235 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.9342 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.6528 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.1963 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.5478 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.6714 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.8721 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.128 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.9781 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.4784 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.7775 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 59.5206 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.7034 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) 179.9215 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.3025 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -60.0146 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 119.7613 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.8207 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.132 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0338 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.919 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.7215 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.182 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0612 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9647 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0717 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.974 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8817 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0726 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0144 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9693 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9686 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.015 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0788 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9659 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9376 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0178 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1183 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9771 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9262 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01099429 RMS(Int)= 0.00514358 Iteration 2 RMS(Cart)= 0.00009992 RMS(Int)= 0.00514343 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00514343 Iteration 1 RMS(Cart)= 0.00674664 RMS(Int)= 0.00314508 Iteration 2 RMS(Cart)= 0.00413484 RMS(Int)= 0.00349887 Iteration 3 RMS(Cart)= 0.00253225 RMS(Int)= 0.00399938 Iteration 4 RMS(Cart)= 0.00155009 RMS(Int)= 0.00437680 Iteration 5 RMS(Cart)= 0.00094861 RMS(Int)= 0.00462752 Iteration 6 RMS(Cart)= 0.00058042 RMS(Int)= 0.00478706 Iteration 7 RMS(Cart)= 0.00035510 RMS(Int)= 0.00488672 Iteration 8 RMS(Cart)= 0.00021724 RMS(Int)= 0.00494841 Iteration 9 RMS(Cart)= 0.00013289 RMS(Int)= 0.00498640 Iteration 10 RMS(Cart)= 0.00008129 RMS(Int)= 0.00500974 Iteration 11 RMS(Cart)= 0.00004973 RMS(Int)= 0.00502405 Iteration 12 RMS(Cart)= 0.00003042 RMS(Int)= 0.00503281 Iteration 13 RMS(Cart)= 0.00001861 RMS(Int)= 0.00503818 Iteration 14 RMS(Cart)= 0.00001138 RMS(Int)= 0.00504146 Iteration 15 RMS(Cart)= 0.00000696 RMS(Int)= 0.00504347 Iteration 16 RMS(Cart)= 0.00000426 RMS(Int)= 0.00504470 Iteration 17 RMS(Cart)= 0.00000261 RMS(Int)= 0.00504546 Iteration 18 RMS(Cart)= 0.00000159 RMS(Int)= 0.00504592 Iteration 19 RMS(Cart)= 0.00000097 RMS(Int)= 0.00504620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074454 0.177930 -0.088432 2 6 0 0.948438 0.943015 0.586296 3 6 0 1.894472 0.686823 1.735868 4 1 0 2.846317 1.165046 1.447394 5 6 0 2.198250 -0.770990 2.130366 6 1 0 2.523554 -1.361434 1.265569 7 1 0 3.002967 -0.797711 2.873163 8 1 0 1.333248 -1.276213 2.573510 9 14 0 1.325440 1.724139 3.258688 10 6 0 -0.292867 1.023110 3.942714 11 1 0 -0.679395 1.632655 4.768013 12 1 0 -1.053749 1.010641 3.153735 13 1 0 -0.182271 -0.003623 4.309814 14 6 0 1.065334 3.531470 2.748728 15 1 0 0.799136 4.140665 3.620601 16 1 0 1.972217 3.965831 2.310906 17 1 0 0.258926 3.631237 2.013242 18 6 0 2.685414 1.655430 4.577664 19 6 0 3.982454 2.124624 4.291413 20 6 0 4.999992 2.088735 5.245133 21 6 0 4.743136 1.579785 6.520098 22 6 0 3.466911 1.109566 6.830572 23 6 0 2.454553 1.147543 5.868770 24 1 0 1.467884 0.774960 6.134159 25 1 0 3.258748 0.712330 7.821083 26 1 0 5.533345 1.550649 7.266054 27 1 0 5.991872 2.457607 4.995501 28 1 0 4.207648 2.528014 3.305226 29 6 0 -0.315762 -1.268244 0.060435 30 1 0 -1.393659 -1.352774 0.258043 31 1 0 -0.132710 -1.813174 -0.876373 32 1 0 0.210630 -1.789538 0.858689 33 1 0 -0.469710 0.687083 -0.886248 34 1 0 0.989370 1.981459 0.251069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343302 0.000000 3 C 2.626692 1.510672 0.000000 4 H 3.319094 2.095885 1.103596 0.000000 5 C 3.214657 2.623737 1.540496 2.152830 0.000000 6 H 3.193908 2.872783 2.193691 2.553495 1.096504 7 H 4.277746 3.532843 2.173946 2.431002 1.095459 8 H 3.284057 3.003677 2.206836 3.085006 1.095379 9 Si 3.893449 2.809620 1.928420 2.430316 2.874122 10 C 4.135142 3.579497 3.125334 4.012636 3.564978 11 H 5.125386 4.540067 4.088190 4.865780 4.584271 12 H 3.532407 3.256542 3.287432 4.259807 3.846685 13 H 4.409471 4.004899 3.378576 4.327999 3.317488 14 C 4.503060 3.374889 3.131353 3.235016 4.491885 15 H 5.475890 4.410699 4.084239 4.215221 5.320026 16 H 4.868935 3.627647 3.329956 3.058447 4.745646 17 H 4.046776 3.120599 3.379574 3.618960 4.811891 18 C 5.547303 4.410855 3.104770 3.172531 3.480533 19 C 6.184265 4.932479 3.599688 3.209368 4.029652 20 C 7.507265 6.279533 4.891273 4.462548 5.072432 21 C 8.211849 7.072144 5.639248 5.431597 5.592167 22 C 7.762044 6.735089 5.348578 5.419116 5.218997 23 C 6.487933 5.496794 4.196050 4.438733 4.209766 24 H 6.404587 5.574661 4.419808 4.900817 4.353591 25 H 8.543169 7.598217 6.236324 6.403043 5.975714 26 H 9.261334 8.124639 6.676118 6.420717 6.548905 27 H 8.127677 6.868137 5.527166 4.914701 5.746686 28 H 5.841499 4.530701 3.347186 2.676274 4.037500 29 C 1.505273 2.600845 3.393301 4.224133 3.294257 30 H 2.149059 3.296030 4.141947 5.072610 4.092172 31 H 2.151340 3.302251 4.145269 4.810852 3.944617 32 H 2.187810 2.843484 3.120437 4.002872 2.570065 33 H 1.091724 2.060347 3.530559 4.082937 4.282983 34 H 2.050622 1.091979 2.167930 2.354990 3.545296 6 7 8 9 10 6 H 0.000000 7 H 1.769740 0.000000 8 H 1.770537 1.762588 0.000000 9 Si 3.863775 3.053269 3.077604 0.000000 10 C 4.559099 3.914313 3.131431 1.891627 0.000000 11 H 5.611646 4.801763 4.162703 2.511135 1.096389 12 H 4.689243 4.450370 3.356206 2.486088 1.096168 13 H 4.293316 3.583334 2.632686 2.522542 1.095980 14 C 5.316641 4.744651 4.818329 1.895826 3.092278 15 H 6.228394 5.459221 5.542946 2.499515 3.318943 16 H 5.456780 4.906110 5.287369 2.518291 4.056231 17 H 5.533020 5.280606 5.054813 2.515076 3.290846 18 C 4.483039 3.004008 3.799937 1.895771 3.110168 19 C 4.841149 3.392768 4.640601 2.878651 4.428690 20 C 5.820081 4.236263 5.648492 4.192997 5.553936 21 C 6.417740 4.688369 5.946395 4.726339 5.684551 22 C 6.161576 4.417469 5.326071 4.209745 4.741638 23 C 5.243013 3.613645 4.241540 2.901704 3.357602 24 H 5.420497 3.932412 4.111406 3.031429 2.822101 25 H 6.914895 5.179533 5.932864 5.057360 5.268045 26 H 7.317437 5.587047 6.903038 5.813394 6.728122 27 H 6.366058 4.902547 6.442843 5.032900 6.531775 28 H 4.703635 3.563480 4.823871 2.992574 4.788085 29 C 3.085894 4.375705 3.005801 4.677255 4.508094 30 H 4.044717 5.145606 3.578166 5.085741 4.520328 31 H 3.442052 4.992260 3.786695 5.633606 5.594083 32 H 2.387140 3.583151 2.112909 4.398718 4.204249 33 H 4.217388 5.328909 4.367507 4.634494 4.843868 34 H 3.815477 4.318997 4.015521 3.037256 4.023780 11 12 13 14 15 11 H 0.000000 12 H 1.770011 0.000000 13 H 1.770447 1.767688 0.000000 14 C 3.275224 3.317999 4.060835 0.000000 15 H 3.129333 3.667179 4.314313 1.096423 0.000000 16 H 4.302573 4.312769 4.939029 1.096720 1.766914 17 H 3.530374 3.145054 4.322164 1.095987 1.770578 18 C 3.370266 4.052735 3.323825 3.080453 3.263496 19 C 4.711902 5.281913 4.677040 3.587294 3.827260 20 C 5.717612 6.494922 5.666448 4.878017 4.949415 21 C 5.698811 6.727570 5.626026 5.617698 5.524520 22 C 4.660432 5.827974 4.572738 5.319271 5.158343 23 C 3.356878 4.438281 3.272364 4.165057 4.093098 24 H 2.685666 3.911151 2.580201 4.384237 4.253606 25 H 5.067268 6.361663 4.968120 6.203822 5.953757 26 H 6.696646 7.784123 6.619923 6.655299 6.512315 27 H 6.725927 7.424728 6.681905 5.520140 5.629169 28 H 5.179247 5.477925 5.166214 3.345257 3.783920 29 C 5.541546 3.912344 4.435572 5.672001 6.570698 30 H 5.455528 3.753172 4.438977 6.008826 6.803897 31 H 6.635639 5.006397 5.493038 6.568248 7.519263 32 H 5.271278 3.834957 3.905653 5.711032 6.568242 33 H 5.736614 4.094783 5.249643 4.864149 5.817979 34 H 4.827963 3.679985 4.667622 2.940511 4.006508 16 17 18 19 20 16 H 0.000000 17 H 1.770854 0.000000 18 C 3.314331 4.045728 0.000000 19 C 3.369495 4.617857 1.408686 0.000000 20 C 4.615257 5.941560 2.447558 1.395082 0.000000 21 C 5.575706 6.680445 2.830723 2.417131 1.396617 22 C 5.551553 6.313213 2.446283 2.782706 2.413033 23 C 4.564404 5.084743 1.406485 2.403585 2.784605 24 H 5.005323 5.157698 2.163395 3.397111 3.871970 25 H 6.527057 7.158908 3.426064 3.869999 3.400285 26 H 6.562638 7.729189 3.917797 3.403409 2.158268 27 H 5.063537 6.567948 3.427935 2.155082 1.087294 28 H 2.837805 4.298688 2.167417 1.089037 2.141031 29 C 6.139626 5.305528 6.161191 6.920071 8.149088 30 H 6.620493 5.536436 6.659373 7.567229 8.808735 31 H 6.927220 6.176153 7.051210 7.690699 8.890578 32 H 6.191639 5.542574 5.641200 6.428912 7.564382 33 H 5.189893 4.195949 6.383325 6.978285 8.335232 34 H 3.024343 2.522017 4.658571 5.030251 6.406034 21 22 23 24 25 21 C 0.000000 22 C 1.395081 0.000000 23 C 2.418403 1.396916 0.000000 24 H 3.394697 2.143143 1.087550 0.000000 25 H 2.156026 1.087309 2.155845 2.461063 0.000000 26 H 1.087074 2.157394 3.404975 4.290787 2.486891 27 H 2.157384 3.400019 3.871884 4.959264 4.301148 28 H 3.394302 3.871531 3.398646 4.310726 4.958839 29 C 8.685099 8.111556 6.873676 6.651781 8.770829 30 H 9.245187 8.537353 7.248488 6.873457 9.116420 31 H 9.486508 8.994258 7.807479 7.642506 9.670879 32 H 7.996718 7.394021 6.225957 5.998993 8.001581 33 H 9.100804 8.673222 7.375202 7.283412 9.472045 34 H 7.317979 7.084368 5.865214 6.024563 8.004116 26 27 28 29 30 26 H 0.000000 27 H 2.487615 0.000000 28 H 4.289624 2.458748 0.000000 29 C 9.699440 8.833067 6.738062 0.000000 30 H 10.272558 9.566011 7.464615 1.099116 0.000000 31 H 10.474665 9.498894 7.427678 1.099121 1.757515 32 H 8.974545 8.280954 6.372044 1.089057 1.767847 33 H 10.160828 8.915255 6.544857 2.177892 2.514776 34 H 8.369189 6.910961 4.470337 3.507175 4.098290 31 32 33 34 31 H 0.000000 32 H 1.768865 0.000000 33 H 2.522886 3.105047 0.000000 34 H 4.114539 3.898212 2.257834 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1721973 0.3153859 0.3069579 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.4271787148 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008598 -0.005772 -0.004892 Rot= 1.000000 0.000202 0.000370 -0.000047 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) = -796.935887212 A.U. after 10 cycles NFock= 10 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 -0.001340826 0.000362229 0.000983961 2 6 0.000899359 -0.000615403 -0.000422818 3 6 -0.001720763 0.001399766 0.000788420 4 1 0.000606016 -0.001547357 -0.000075095 5 6 0.001035706 0.001081334 -0.001110626 6 1 -0.000154574 -0.000206423 -0.000151557 7 1 0.000039932 -0.000041464 -0.000072350 8 1 0.000054360 0.000397756 -0.000070496 9 14 -0.001158681 -0.000576247 0.000775677 10 6 -0.000049880 0.000178192 0.000216766 11 1 -0.000075284 -0.000051342 0.000036863 12 1 0.000038570 0.000031851 0.000000986 13 1 0.000027638 -0.000007939 0.000013380 14 6 0.000064090 0.000000092 -0.000077211 15 1 0.000045797 -0.000044373 0.000018600 16 1 0.000002524 0.000073566 0.000002399 17 1 0.000017516 -0.000021029 0.000052294 18 6 0.000048022 0.000044858 -0.000062855 19 6 -0.000002630 -0.000016308 0.000039495 20 6 0.000017987 0.000005136 -0.000006756 21 6 0.000001265 0.000008727 -0.000006645 22 6 -0.000005056 -0.000001496 -0.000015346 23 6 -0.000014592 -0.000025548 0.000019654 24 1 0.000008003 0.000010885 -0.000006954 25 1 -0.000001643 0.000002998 -0.000001333 26 1 -0.000003555 0.000007066 -0.000002717 27 1 -0.000004390 0.000002673 0.000001447 28 1 0.000024344 0.000028994 0.000009263 29 6 0.000408904 0.000064061 -0.000374065 30 1 0.000068436 0.000046718 0.000048837 31 1 -0.000029811 -0.000102247 0.000060113 32 1 0.000242216 -0.000047288 0.000144094 33 1 0.000003498 -0.000010207 0.000010457 34 1 0.000907503 -0.000432228 -0.000765879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720763 RMS 0.000450867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331401 RMS 0.000296590 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 --- 0.00030 0.00108 0.00116 0.00132 0.00218 Eigenvalues --- 0.00427 0.01310 0.01340 0.01935 0.01995 Eigenvalues --- 0.02080 0.02136 0.02147 0.02240 0.02271 Eigenvalues --- 0.02316 0.02476 0.02552 0.02891 0.02978 Eigenvalues --- 0.03161 0.03383 0.03705 0.04128 0.05012 Eigenvalues --- 0.05191 0.05204 0.05432 0.05477 0.05607 Eigenvalues --- 0.06937 0.06975 0.08516 0.09669 0.11893 Eigenvalues --- 0.12284 0.13139 0.13627 0.13830 0.14652 Eigenvalues --- 0.14728 0.15038 0.15271 0.15584 0.15951 Eigenvalues --- 0.15996 0.16001 0.16009 0.16054 0.16194 Eigenvalues --- 0.16234 0.16373 0.16594 0.16704 0.17371 Eigenvalues --- 0.18484 0.18612 0.19337 0.19800 0.20021 Eigenvalues --- 0.20406 0.21991 0.22009 0.23294 0.28561 Eigenvalues --- 0.30643 0.33083 0.33705 0.33804 0.33891 Eigenvalues --- 0.33960 0.34045 0.34070 0.34092 0.34122 Eigenvalues --- 0.34246 0.34292 0.34447 0.34496 0.34727 Eigenvalues --- 0.34774 0.34975 0.35091 0.35128 0.35132 Eigenvalues --- 0.35153 0.35155 0.41315 0.41382 0.43579 Eigenvalues --- 0.45530 0.45700 0.46002 0.46501 0.62545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.25412351D-04 EMin= 2.98869330D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02587533 RMS(Int)= 0.00030291 Iteration 2 RMS(Cart)= 0.00045765 RMS(Int)= 0.00003923 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003923 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53847 -0.00019 0.00000 0.00008 0.00008 2.53856 R2 2.84455 -0.00016 0.00000 -0.00045 -0.00045 2.84410 R3 2.06306 -0.00001 0.00000 -0.00017 -0.00017 2.06289 R4 2.85476 -0.00060 0.00000 -0.00067 -0.00067 2.85409 R5 2.06354 -0.00014 0.00000 -0.00015 -0.00015 2.06339 R6 2.08549 -0.00013 0.00000 -0.00104 -0.00104 2.08446 R7 2.91112 -0.00133 0.00000 0.00012 0.00012 2.91124 R8 3.64419 0.00089 0.00000 0.00063 0.00063 3.64482 R9 2.07209 0.00018 0.00000 0.00029 0.00029 2.07238 R10 2.07012 -0.00002 0.00000 -0.00008 -0.00008 2.07004 R11 2.06997 -0.00025 0.00000 -0.00024 -0.00024 2.06973 R12 3.57466 0.00009 0.00000 -0.00015 -0.00015 3.57451 R13 3.58259 -0.00001 0.00000 -0.00044 -0.00044 3.58215 R14 3.58249 0.00003 0.00000 0.00004 0.00004 3.58253 R15 2.07187 0.00003 0.00000 0.00011 0.00011 2.07198 R16 2.07146 -0.00003 0.00000 -0.00017 -0.00017 2.07128 R17 2.07110 0.00001 0.00000 -0.00008 -0.00008 2.07102 R18 2.07194 -0.00002 0.00000 -0.00004 -0.00004 2.07190 R19 2.07250 0.00003 0.00000 -0.00001 -0.00001 2.07249 R20 2.07111 -0.00005 0.00000 -0.00004 -0.00004 2.07107 R21 2.66203 0.00003 0.00000 -0.00009 -0.00009 2.66194 R22 2.65787 0.00001 0.00000 0.00009 0.00009 2.65796 R23 2.63632 0.00000 0.00000 0.00004 0.00004 2.63636 R24 2.05798 0.00001 0.00000 0.00001 0.00001 2.05799 R25 2.63922 -0.00001 0.00000 -0.00008 -0.00008 2.63914 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63632 0.00000 0.00000 0.00007 0.00007 2.63639 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63979 -0.00001 0.00000 -0.00008 -0.00008 2.63971 R30 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05517 -0.00001 0.00000 -0.00004 -0.00004 2.05513 R32 2.07703 -0.00006 0.00000 0.00004 0.00004 2.07707 R33 2.07704 -0.00001 0.00000 -0.00016 -0.00016 2.07688 R34 2.05802 0.00024 0.00000 0.00024 0.00024 2.05826 A1 2.29987 -0.00090 0.00000 -0.00296 -0.00296 2.29692 A2 2.01058 0.00045 0.00000 0.00134 0.00134 2.01191 A3 1.97265 0.00045 0.00000 0.00165 0.00165 1.97430 A4 2.33655 -0.00105 0.00000 -0.00239 -0.00246 2.33409 A5 1.99525 0.00054 0.00000 0.00180 0.00173 1.99698 A6 1.95132 0.00051 0.00000 0.00082 0.00075 1.95208 A7 1.84182 0.00037 0.00000 0.00101 0.00058 1.84241 A8 2.07014 -0.00067 0.00000 -0.00746 -0.00754 2.06260 A9 1.90171 0.00054 0.00000 0.00899 0.00896 1.91067 A10 1.88277 -0.00088 0.00000 -0.02607 -0.02613 1.85663 A11 1.80064 0.00071 0.00000 0.02687 0.02685 1.82749 A12 1.94443 0.00010 0.00000 0.00082 0.00090 1.94533 A13 1.94562 0.00017 0.00000 -0.00104 -0.00104 1.94458 A14 1.91940 0.00015 0.00000 -0.00068 -0.00068 1.91872 A15 1.96531 -0.00052 0.00000 0.00254 0.00254 1.96785 A16 1.87939 -0.00003 0.00000 0.00152 0.00152 1.88090 A17 1.88072 0.00010 0.00000 -0.00090 -0.00090 1.87982 A18 1.86976 0.00015 0.00000 -0.00148 -0.00148 1.86828 A19 1.91627 0.00028 0.00000 0.00176 0.00175 1.91803 A20 1.91864 -0.00007 0.00000 -0.00212 -0.00212 1.91652 A21 1.89466 -0.00013 0.00000 -0.00034 -0.00034 1.89433 A22 1.91048 -0.00006 0.00000 -0.00012 -0.00012 1.91036 A23 1.92698 -0.00006 0.00000 -0.00018 -0.00018 1.92680 A24 1.89666 0.00003 0.00000 0.00097 0.00097 1.89763 A25 1.94741 0.00015 0.00000 -0.00182 -0.00182 1.94559 A26 1.91535 -0.00007 0.00000 0.00054 0.00054 1.91589 A27 1.96272 -0.00005 0.00000 0.00099 0.00098 1.96371 A28 1.87906 -0.00003 0.00000 -0.00050 -0.00050 1.87856 A29 1.87997 -0.00005 0.00000 -0.00023 -0.00023 1.87974 A30 1.87599 0.00005 0.00000 0.00106 0.00106 1.87705 A31 1.92740 -0.00009 0.00000 0.00126 0.00126 1.92866 A32 1.95142 0.00011 0.00000 -0.00030 -0.00030 1.95112 A33 1.94791 -0.00002 0.00000 -0.00187 -0.00187 1.94604 A34 1.87356 -0.00002 0.00000 0.00004 0.00004 1.87360 A35 1.88012 0.00004 0.00000 0.00077 0.00077 1.88089 A36 1.88018 -0.00001 0.00000 0.00018 0.00018 1.88036 A37 2.10257 0.00008 0.00000 -0.00003 -0.00003 2.10254 A38 2.13413 -0.00006 0.00000 0.00010 0.00010 2.13424 A39 2.04647 -0.00002 0.00000 -0.00007 -0.00007 2.04640 A40 2.12244 0.00001 0.00000 0.00006 0.00006 2.12249 A41 2.09183 0.00003 0.00000 0.00005 0.00005 2.09188 A42 2.06892 -0.00004 0.00000 -0.00010 -0.00010 2.06881 A43 2.09360 -0.00001 0.00000 0.00001 0.00001 2.09361 A44 2.09403 0.00000 0.00000 -0.00007 -0.00007 2.09396 A45 2.09555 0.00000 0.00000 0.00007 0.00007 2.09561 A46 2.08775 0.00000 0.00000 -0.00003 -0.00003 2.08772 A47 2.09730 0.00000 0.00000 0.00006 0.00006 2.09736 A48 2.09813 0.00000 0.00000 -0.00003 -0.00003 2.09811 A49 2.09506 0.00001 0.00000 0.00001 0.00001 2.09507 A50 2.09557 0.00000 0.00000 -0.00004 -0.00004 2.09552 A51 2.09256 -0.00001 0.00000 0.00004 0.00004 2.09260 A52 2.12105 0.00000 0.00000 0.00003 0.00003 2.12108 A53 2.09051 -0.00001 0.00000 -0.00001 -0.00001 2.09050 A54 2.07163 0.00001 0.00000 -0.00002 -0.00002 2.07161 A55 1.92399 -0.00004 0.00000 0.00076 0.00076 1.92475 A56 1.92715 0.00022 0.00000 0.00091 0.00091 1.92805 A57 1.99003 -0.00021 0.00000 -0.00130 -0.00130 1.98873 A58 1.85296 -0.00001 0.00000 -0.00005 -0.00006 1.85291 A59 1.88118 0.00009 0.00000 -0.00028 -0.00028 1.88090 A60 1.88275 -0.00004 0.00000 0.00000 0.00000 1.88275 D1 0.01332 -0.00036 0.00000 0.00775 0.00774 0.02106 D2 -3.11474 -0.00045 0.00000 -0.01681 -0.01681 -3.13155 D3 3.13943 -0.00017 0.00000 0.01054 0.01054 -3.13322 D4 0.01138 -0.00026 0.00000 -0.01402 -0.01402 -0.00264 D5 2.11307 0.00000 0.00000 -0.01392 -0.01392 2.09915 D6 -2.12821 0.00009 0.00000 -0.01298 -0.01297 -2.14119 D7 -0.00537 0.00006 0.00000 -0.01321 -0.01321 -0.01858 D8 -1.01331 -0.00019 0.00000 -0.01666 -0.01666 -1.02997 D9 1.02860 -0.00010 0.00000 -0.01572 -0.01572 1.01288 D10 -3.13174 -0.00013 0.00000 -0.01596 -0.01596 3.13549 D11 2.35619 -0.00036 0.00000 0.00000 0.00000 2.35619 D12 0.24505 0.00093 0.00000 0.03826 0.03828 0.28333 D13 -2.00345 0.00085 0.00000 0.03487 0.03490 -1.96855 D14 -0.79869 -0.00027 0.00000 0.02411 0.02410 -0.77459 D15 -2.90983 0.00102 0.00000 0.06237 0.06237 -2.84746 D16 1.12486 0.00094 0.00000 0.05898 0.05899 1.18385 D17 0.91469 -0.00050 0.00000 -0.04283 -0.04276 0.87193 D18 2.99786 -0.00033 0.00000 -0.04205 -0.04197 2.95589 D19 -1.20156 -0.00038 0.00000 -0.04272 -0.04265 -1.24421 D20 -1.17548 0.00018 0.00000 -0.01788 -0.01797 -1.19345 D21 0.90770 0.00036 0.00000 -0.01709 -0.01719 0.89051 D22 2.99146 0.00030 0.00000 -0.01777 -0.01786 2.97360 D23 -3.13992 -0.00022 0.00000 -0.03571 -0.03569 3.10757 D24 -1.05674 -0.00005 0.00000 -0.03492 -0.03491 -1.09165 D25 1.02702 -0.00010 0.00000 -0.03560 -0.03558 0.99144 D26 1.21766 -0.00043 0.00000 -0.00196 -0.00201 1.21565 D27 -0.88504 -0.00049 0.00000 -0.00158 -0.00163 -0.88667 D28 -2.95753 -0.00041 0.00000 -0.00133 -0.00138 -2.95890 D29 -3.11453 0.00052 0.00000 0.01513 0.01518 -3.09935 D30 1.06596 0.00046 0.00000 0.01550 0.01556 1.08151 D31 -1.00653 0.00054 0.00000 0.01576 0.01581 -0.99072 D32 -1.09889 -0.00007 0.00000 -0.00016 -0.00017 -1.09906 D33 3.08160 -0.00013 0.00000 0.00021 0.00021 3.08180 D34 1.00911 -0.00005 0.00000 0.00047 0.00046 1.00957 D35 -3.07377 -0.00003 0.00000 -0.00444 -0.00444 -3.07821 D36 -0.99252 -0.00002 0.00000 -0.00587 -0.00587 -0.99839 D37 1.09468 -0.00004 0.00000 -0.00352 -0.00352 1.09116 D38 -0.96614 0.00002 0.00000 -0.00603 -0.00603 -0.97217 D39 1.11511 0.00003 0.00000 -0.00746 -0.00746 1.10765 D40 -3.08088 0.00001 0.00000 -0.00511 -0.00511 -3.08599 D41 1.12104 -0.00001 0.00000 -0.00502 -0.00502 1.11602 D42 -3.08089 0.00000 0.00000 -0.00645 -0.00645 -3.08734 D43 -0.99369 -0.00002 0.00000 -0.00411 -0.00411 -0.99780 D44 -3.08321 0.00016 0.00000 -0.00540 -0.00540 -3.08861 D45 -0.99830 0.00013 0.00000 -0.00470 -0.00470 -1.00300 D46 1.10909 0.00018 0.00000 -0.00598 -0.00598 1.10310 D47 1.09378 -0.00011 0.00000 -0.00616 -0.00616 1.08762 D48 -3.10449 -0.00013 0.00000 -0.00546 -0.00546 -3.10996 D49 -0.99711 -0.00009 0.00000 -0.00675 -0.00675 -1.00385 D50 -1.01195 -0.00002 0.00000 -0.00646 -0.00646 -1.01841 D51 1.07296 -0.00004 0.00000 -0.00576 -0.00576 1.06720 D52 -3.10284 0.00000 0.00000 -0.00704 -0.00704 -3.10988 D53 1.03897 -0.00011 0.00000 -0.00390 -0.00390 1.03507 D54 -2.10651 -0.00011 0.00000 -0.00347 -0.00347 -2.10998 D55 3.14034 0.00011 0.00000 -0.00207 -0.00207 3.13828 D56 -0.00514 0.00011 0.00000 -0.00163 -0.00163 -0.00677 D57 -1.04733 0.00003 0.00000 -0.00172 -0.00172 -1.04904 D58 2.09038 0.00003 0.00000 -0.00128 -0.00128 2.08910 D59 3.13849 0.00000 0.00000 0.00020 0.00020 3.13868 D60 -0.00228 0.00001 0.00000 0.00024 0.00024 -0.00204 D61 0.00059 0.00000 0.00000 -0.00022 -0.00022 0.00038 D62 -3.14017 0.00001 0.00000 -0.00017 -0.00017 -3.14035 D63 -3.13676 0.00000 0.00000 -0.00028 -0.00028 -3.13704 D64 0.00315 0.00000 0.00000 -0.00034 -0.00034 0.00281 D65 0.00106 0.00000 0.00000 0.00014 0.00014 0.00121 D66 3.14098 0.00000 0.00000 0.00008 0.00008 3.14106 D67 -0.00125 0.00000 0.00000 -0.00013 -0.00013 -0.00138 D68 3.14114 0.00000 0.00000 0.00013 0.00013 3.14127 D69 3.13953 -0.00001 0.00000 -0.00017 -0.00017 3.13936 D70 -0.00127 -0.00001 0.00000 0.00009 0.00009 -0.00118 D71 0.00024 0.00000 0.00000 0.00055 0.00055 0.00079 D72 -3.14106 0.00000 0.00000 0.00011 0.00011 -3.14095 D73 3.14104 0.00000 0.00000 0.00029 0.00029 3.14133 D74 -0.00026 0.00000 0.00000 -0.00015 -0.00015 -0.00041 D75 0.00139 0.00000 0.00000 -0.00063 -0.00063 0.00076 D76 -3.14099 0.00000 0.00000 -0.00027 -0.00027 -3.14126 D77 -3.14050 0.00000 0.00000 -0.00018 -0.00018 -3.14068 D78 0.00031 0.00000 0.00000 0.00017 0.00017 0.00048 D79 -0.00207 0.00000 0.00000 0.00028 0.00028 -0.00179 D80 3.14119 0.00000 0.00000 0.00034 0.00034 3.14152 D81 3.14031 0.00000 0.00000 -0.00008 -0.00008 3.14023 D82 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.104314 0.001800 NO RMS Displacement 0.025909 0.001200 NO Predicted change in Energy=-1.668848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080977 0.179039 -0.088714 2 6 0 0.965420 0.945818 0.570370 3 6 0 1.903572 0.698049 1.727755 4 1 0 2.864053 1.153248 1.432826 5 6 0 2.214380 -0.760871 2.112821 6 1 0 2.510428 -1.351650 1.237610 7 1 0 3.041229 -0.789607 2.830761 8 1 0 1.363409 -1.265332 2.582865 9 14 0 1.324560 1.723053 3.255567 10 6 0 -0.292035 1.011716 3.932751 11 1 0 -0.678768 1.613993 4.763347 12 1 0 -1.053458 1.005614 3.144347 13 1 0 -0.179729 -0.017697 4.291608 14 6 0 1.056988 3.530906 2.752232 15 1 0 0.779527 4.135226 3.623958 16 1 0 1.964587 3.972747 2.323482 17 1 0 0.256222 3.626948 2.010148 18 6 0 2.681841 1.653765 4.577313 19 6 0 3.978097 2.127633 4.295478 20 6 0 4.993792 2.091261 5.251171 21 6 0 4.735755 1.577221 6.523806 22 6 0 3.460335 1.101792 6.829798 23 6 0 2.449870 1.140385 5.866096 24 1 0 1.463771 0.763978 6.128102 25 1 0 3.251335 0.700327 7.818433 26 1 0 5.524446 1.547761 7.271345 27 1 0 5.985066 2.463973 5.004853 28 1 0 4.204253 2.535216 3.311234 29 6 0 -0.335425 -1.254706 0.101308 30 1 0 -1.413139 -1.314106 0.308929 31 1 0 -0.169473 -1.828615 -0.821173 32 1 0 0.187412 -1.763410 0.910124 33 1 0 -0.446751 0.673894 -0.906205 34 1 0 1.042038 1.969076 0.197115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.625031 1.510318 0.000000 4 H 3.318084 2.095631 1.103047 0.000000 5 C 3.206493 2.617603 1.540560 2.132679 0.000000 6 H 3.162970 2.847915 2.193122 2.537257 1.096658 7 H 4.269040 3.525628 2.173477 2.400062 1.095419 8 H 3.296691 3.016242 2.208587 3.069863 1.095252 9 Si 3.887762 2.818397 1.928755 2.452978 2.875331 10 C 4.123672 3.590423 3.127472 4.028715 3.568799 11 H 5.116523 4.553117 4.089285 4.884285 4.586456 12 H 3.524607 3.271819 3.293229 4.277615 3.855292 13 H 4.392482 4.010903 3.380204 4.336861 3.321322 14 C 4.500954 3.384020 3.129111 3.264900 4.490852 15 H 5.470221 4.419421 4.083289 4.247176 5.321100 16 H 4.874310 3.637862 3.329003 3.090612 4.744883 17 H 4.040299 3.124802 3.372234 3.640506 4.806026 18 C 5.541762 4.416207 3.104686 3.189281 3.481768 19 C 6.181077 4.934506 3.597300 3.222623 4.027176 20 C 7.503780 6.280902 4.889269 4.471623 5.070407 21 C 8.206539 7.075132 5.638821 5.440689 5.592923 22 C 7.754827 6.740132 5.349520 5.430056 5.222240 23 C 6.480401 5.503287 4.197614 4.452594 4.213941 24 H 6.395551 5.582993 4.422762 4.915072 4.360168 25 H 8.534980 7.603952 6.238014 6.413353 5.980333 26 H 9.256091 8.127123 6.675637 6.428190 6.549556 27 H 8.125492 6.867771 5.524169 4.921188 5.742955 28 H 5.840601 4.530845 3.343010 2.689681 4.032366 29 C 1.505033 2.598946 3.386989 4.219934 3.285052 30 H 2.149415 3.291375 4.130667 5.064124 4.088886 31 H 2.151719 3.304822 4.144705 4.813969 3.928251 32 H 2.186805 2.839128 3.110066 3.993060 2.561282 33 H 1.091636 2.061175 3.530205 4.081945 4.272550 34 H 2.051724 1.091901 2.168089 2.347829 3.535099 6 7 8 9 10 6 H 0.000000 7 H 1.770811 0.000000 8 H 1.769976 1.761490 0.000000 9 Si 3.864225 3.072600 3.063411 0.000000 10 C 4.550063 3.945857 3.122120 1.891549 0.000000 11 H 5.603288 4.832242 4.149157 2.509705 1.096445 12 H 4.679062 4.481920 3.363584 2.486374 1.096076 13 H 4.282905 3.620012 2.618715 2.523188 1.095939 14 C 5.314690 4.755020 4.809000 1.895593 3.091894 15 H 6.228682 5.477083 5.530897 2.500270 3.316611 16 H 5.461343 4.908819 5.278842 2.517844 4.055835 17 H 5.519484 5.285417 5.048592 2.513410 3.291873 18 C 4.496167 3.024842 3.773224 1.895792 3.109924 19 C 4.859014 3.396087 4.613226 2.878604 4.428416 20 C 5.842038 4.239138 5.618386 4.193004 5.553703 21 C 6.440049 4.702326 5.914714 4.726405 5.684367 22 C 6.180151 4.443572 5.294980 4.209826 4.741442 23 C 5.257070 3.645248 4.212776 2.901842 3.357442 24 H 5.430312 3.971707 4.086182 3.031611 2.822019 25 H 6.933021 5.209694 5.902478 5.057487 5.267917 26 H 7.341447 5.598968 6.870922 5.813454 6.727927 27 H 6.389382 4.896799 6.413537 5.032820 6.531496 28 H 4.719818 3.554986 4.800529 2.992547 4.787895 29 C 3.065854 4.366694 3.007370 4.644561 4.451798 30 H 4.032150 5.145496 3.589203 5.040040 4.449540 31 H 3.412910 4.972400 3.775511 5.609482 5.539160 32 H 2.381848 3.575110 2.104546 4.353118 4.131279 33 H 4.176563 5.317213 4.383022 4.643126 4.853200 34 H 3.777039 4.306180 4.031933 3.081311 4.080596 11 12 13 14 15 11 H 0.000000 12 H 1.769655 0.000000 13 H 1.770308 1.768269 0.000000 14 C 3.275972 3.314338 4.061002 0.000000 15 H 3.127530 3.658460 4.314243 1.096400 0.000000 16 H 4.301627 4.311183 4.939156 1.096716 1.766920 17 H 3.536425 3.142143 4.321869 1.095965 1.771038 18 C 3.365990 4.052894 3.326259 3.081351 3.268843 19 C 4.708410 5.282099 4.678672 3.589382 3.835652 20 C 5.713466 6.495118 5.668667 4.880133 4.958392 21 C 5.693648 6.727738 5.629249 5.619161 5.532111 22 C 4.654541 5.828046 4.576650 5.320077 5.163900 23 C 3.350931 4.438398 3.276424 4.165436 4.097109 24 H 2.678723 3.911217 2.585501 4.383818 4.254907 25 H 5.061032 6.361722 4.972549 6.204331 5.958354 26 H 6.691361 7.784269 6.623224 6.656833 6.520174 27 H 6.722163 7.424898 6.683719 5.522553 5.638936 28 H 5.176986 5.478234 5.166991 3.348007 3.792964 29 C 5.484700 3.858070 4.371848 5.645202 6.534795 30 H 5.380976 3.681042 4.366201 5.961997 6.744807 31 H 6.580106 4.953749 5.424026 6.557278 7.498478 32 H 5.196581 3.768157 3.823185 5.672682 6.519923 33 H 5.751647 4.109149 5.250416 4.879336 5.831548 34 H 4.892621 3.742398 4.712204 2.994689 4.062557 16 17 18 19 20 16 H 0.000000 17 H 1.770951 0.000000 18 C 3.312384 4.045667 0.000000 19 C 3.368596 4.617688 1.408638 0.000000 20 C 4.613831 5.941981 2.447571 1.395101 0.000000 21 C 5.573207 6.681370 2.830769 2.417114 1.396574 22 C 5.548561 6.314411 2.446307 2.782661 2.413007 23 C 4.561567 5.085609 1.406532 2.403534 2.784571 24 H 5.002214 5.158712 2.163415 3.397043 3.871916 25 H 6.523721 7.160445 3.426109 3.869960 3.400248 26 H 6.560069 7.730291 3.917837 3.403414 2.158260 27 H 5.062647 6.568137 3.427903 2.155054 1.087295 28 H 2.838706 4.297866 2.167406 1.089040 2.140987 29 C 6.128163 5.274872 6.131698 6.902011 8.131245 30 H 6.589255 5.485885 6.617871 7.536814 8.779012 31 H 6.935335 6.161231 7.028557 7.683382 8.882460 32 H 6.169233 5.501887 5.598887 6.400792 7.536874 33 H 5.208441 4.209491 6.388834 6.982131 8.337968 34 H 3.063859 2.579368 4.687698 5.044023 6.416758 21 22 23 24 25 21 C 0.000000 22 C 1.395120 0.000000 23 C 2.418404 1.396872 0.000000 24 H 3.394676 2.143073 1.087529 0.000000 25 H 2.156039 1.087314 2.155833 2.461027 0.000000 26 H 1.087068 2.157407 3.404952 4.290734 2.486862 27 H 2.157389 3.400034 3.871852 4.959211 4.301158 28 H 3.394241 3.871488 3.398637 4.310716 4.958801 29 C 8.659397 8.076723 6.835723 6.605637 8.731610 30 H 9.208331 8.491704 7.199268 6.815997 9.066857 31 H 9.466239 8.961035 7.771453 7.594830 9.630174 32 H 7.959941 7.346016 6.173524 5.936673 7.948733 33 H 9.103814 8.677221 7.380521 7.289697 9.476067 34 H 7.336492 7.112864 5.899667 6.066855 8.035870 26 27 28 29 30 26 H 0.000000 27 H 2.487690 0.000000 28 H 4.289576 2.458601 0.000000 29 C 9.674778 8.821674 6.728730 0.000000 30 H 10.236972 9.542485 7.442191 1.099137 0.000000 31 H 10.455117 9.499854 7.432986 1.099037 1.757428 32 H 8.939403 8.261378 6.354410 1.089184 1.767787 33 H 10.163226 8.917021 6.548522 2.178755 2.522420 34 H 8.385358 6.913233 4.474131 3.507044 4.101180 31 32 33 34 31 H 0.000000 32 H 1.768900 0.000000 33 H 2.519258 3.105103 0.000000 34 H 4.114258 3.894897 2.260819 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1715262 0.3159160 0.3079571 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.6811150876 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002241 0.004198 -0.003577 Rot= 1.000000 -0.000435 0.000172 -0.000290 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) = -796.936060840 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 -0.001027850 0.000474582 0.001006024 2 6 0.001537147 -0.000417104 -0.001525896 3 6 -0.000223466 -0.001112227 0.000024114 4 1 -0.000355752 0.001184242 0.000600063 5 6 0.000020081 -0.000077791 -0.000071747 6 1 -0.000011108 0.000004848 -0.000004521 7 1 0.000009172 -0.000016466 -0.000013301 8 1 -0.000008533 0.000007832 -0.000008269 9 14 -0.000031835 -0.000015490 -0.000047165 10 6 0.000026975 0.000075688 0.000047909 11 1 -0.000009813 -0.000026876 -0.000002053 12 1 -0.000004258 -0.000052987 -0.000035882 13 1 0.000004540 -0.000010178 -0.000019814 14 6 0.000000802 -0.000005678 0.000010274 15 1 -0.000007813 -0.000007403 0.000002496 16 1 -0.000004407 0.000009020 -0.000004115 17 1 -0.000000758 0.000001385 -0.000012135 18 6 -0.000019413 -0.000030799 0.000035621 19 6 0.000027984 0.000006948 0.000004188 20 6 -0.000011379 0.000046655 -0.000022329 21 6 -0.000016755 -0.000060620 0.000010475 22 6 0.000028934 0.000040108 0.000020399 23 6 -0.000011929 0.000004799 -0.000030846 24 1 -0.000003561 -0.000006463 -0.000004916 25 1 -0.000002200 0.000001986 -0.000003302 26 1 0.000001180 0.000006807 -0.000000042 27 1 -0.000002074 0.000002373 0.000006689 28 1 -0.000001671 0.000004707 -0.000008649 29 6 0.000011265 -0.000026717 -0.000003510 30 1 0.000017691 0.000023386 0.000030286 31 1 0.000020292 0.000012610 0.000005542 32 1 0.000023140 -0.000003898 0.000091349 33 1 -0.000000715 0.000006810 -0.000017889 34 1 0.000026086 -0.000044087 -0.000059048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537147 RMS 0.000319305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098383 RMS 0.000142867 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= -1.74D-04 DEPred=-1.67D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.2495D+00 4.8072D-01 Trust test= 1.04D+00 RLast= 1.60D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00108 0.00117 0.00132 0.00219 Eigenvalues --- 0.00420 0.01297 0.01312 0.01939 0.01996 Eigenvalues --- 0.02079 0.02136 0.02147 0.02241 0.02274 Eigenvalues --- 0.02316 0.02474 0.02543 0.02878 0.02987 Eigenvalues --- 0.03190 0.03381 0.03740 0.04127 0.04996 Eigenvalues --- 0.05185 0.05204 0.05413 0.05463 0.05609 Eigenvalues --- 0.06934 0.06972 0.08521 0.09668 0.11891 Eigenvalues --- 0.12271 0.13140 0.13637 0.13832 0.14663 Eigenvalues --- 0.14735 0.15041 0.15273 0.15587 0.15953 Eigenvalues --- 0.15996 0.16001 0.16009 0.16056 0.16197 Eigenvalues --- 0.16241 0.16381 0.16601 0.16688 0.17361 Eigenvalues --- 0.18493 0.18647 0.19346 0.19800 0.20027 Eigenvalues --- 0.20407 0.21991 0.22009 0.23296 0.28604 Eigenvalues --- 0.30628 0.33085 0.33692 0.33803 0.33894 Eigenvalues --- 0.33959 0.34045 0.34070 0.34092 0.34121 Eigenvalues --- 0.34246 0.34293 0.34449 0.34498 0.34726 Eigenvalues --- 0.34775 0.34975 0.35091 0.35128 0.35132 Eigenvalues --- 0.35153 0.35155 0.41314 0.41382 0.43566 Eigenvalues --- 0.45272 0.45656 0.45980 0.46494 0.62383 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.33051709D-06 EMin= 2.98914874D-04 Quartic linear search produced a step of 0.07520. Iteration 1 RMS(Cart)= 0.00950867 RMS(Int)= 0.00003314 Iteration 2 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 -0.00019 0.00001 -0.00027 -0.00026 2.53830 R2 2.84410 -0.00002 -0.00003 0.00015 0.00012 2.84422 R3 2.06289 0.00002 -0.00001 0.00006 0.00005 2.06295 R4 2.85409 0.00000 -0.00005 0.00037 0.00032 2.85440 R5 2.06339 -0.00002 -0.00001 -0.00006 -0.00007 2.06332 R6 2.08446 0.00002 -0.00008 -0.00001 -0.00009 2.08437 R7 2.91124 0.00005 0.00001 0.00062 0.00063 2.91187 R8 3.64482 -0.00005 0.00005 -0.00067 -0.00063 3.64419 R9 2.07238 0.00000 0.00002 -0.00006 -0.00004 2.07235 R10 2.07004 0.00000 -0.00001 -0.00002 -0.00002 2.07002 R11 2.06973 0.00000 -0.00002 -0.00002 -0.00004 2.06968 R12 3.57451 -0.00002 -0.00001 -0.00005 -0.00006 3.57445 R13 3.58215 0.00000 -0.00003 -0.00012 -0.00015 3.58200 R14 3.58253 0.00000 0.00000 -0.00005 -0.00004 3.58248 R15 2.07198 -0.00001 0.00001 -0.00007 -0.00006 2.07192 R16 2.07128 0.00003 -0.00001 0.00014 0.00012 2.07141 R17 2.07102 0.00000 -0.00001 0.00004 0.00004 2.07106 R18 2.07190 0.00000 0.00000 0.00002 0.00001 2.07191 R19 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R20 2.07107 0.00001 0.00000 0.00001 0.00000 2.07108 R21 2.66194 0.00002 -0.00001 0.00009 0.00009 2.66203 R22 2.65796 -0.00002 0.00001 -0.00011 -0.00010 2.65786 R23 2.63636 -0.00001 0.00000 -0.00004 -0.00004 2.63632 R24 2.05799 0.00001 0.00000 0.00006 0.00006 2.05805 R25 2.63914 0.00002 -0.00001 0.00009 0.00008 2.63922 R26 2.05469 0.00000 0.00000 -0.00001 -0.00001 2.05468 R27 2.63639 -0.00002 0.00001 -0.00007 -0.00006 2.63633 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63971 0.00002 -0.00001 0.00007 0.00006 2.63977 R30 2.05473 0.00000 0.00000 -0.00001 0.00000 2.05472 R31 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R32 2.07707 -0.00001 0.00000 -0.00012 -0.00012 2.07695 R33 2.07688 -0.00001 -0.00001 0.00001 0.00000 2.07688 R34 2.05826 0.00008 0.00002 0.00008 0.00010 2.05836 A1 2.29692 -0.00027 -0.00022 -0.00078 -0.00100 2.29592 A2 2.01191 0.00013 0.00010 0.00034 0.00044 2.01235 A3 1.97430 0.00014 0.00012 0.00041 0.00053 1.97483 A4 2.33409 -0.00036 -0.00019 -0.00098 -0.00117 2.33292 A5 1.99698 0.00016 0.00013 0.00041 0.00053 1.99751 A6 1.95208 0.00021 0.00006 0.00054 0.00059 1.95267 A7 1.84241 0.00006 0.00004 0.00012 0.00013 1.84254 A8 2.06260 -0.00004 -0.00057 -0.00044 -0.00101 2.06159 A9 1.91067 -0.00011 0.00067 -0.00020 0.00047 1.91113 A10 1.85663 0.00034 -0.00197 -0.00001 -0.00198 1.85466 A11 1.82749 -0.00039 0.00202 0.00064 0.00265 1.83015 A12 1.94533 0.00011 0.00007 0.00005 0.00012 1.94546 A13 1.94458 -0.00002 -0.00008 -0.00039 -0.00047 1.94412 A14 1.91872 0.00003 -0.00005 -0.00013 -0.00018 1.91854 A15 1.96785 -0.00002 0.00019 0.00024 0.00043 1.96828 A16 1.88090 -0.00001 0.00011 0.00012 0.00023 1.88113 A17 1.87982 0.00001 -0.00007 0.00016 0.00009 1.87991 A18 1.86828 0.00000 -0.00011 0.00002 -0.00009 1.86819 A19 1.91803 -0.00005 0.00013 -0.00143 -0.00130 1.91673 A20 1.91652 0.00002 -0.00016 0.00054 0.00038 1.91690 A21 1.89433 0.00002 -0.00003 0.00040 0.00038 1.89471 A22 1.91036 0.00002 -0.00001 0.00047 0.00047 1.91083 A23 1.92680 0.00000 -0.00001 0.00022 0.00020 1.92700 A24 1.89763 -0.00001 0.00007 -0.00018 -0.00010 1.89752 A25 1.94559 0.00005 -0.00014 0.00084 0.00070 1.94629 A26 1.91589 -0.00001 0.00004 -0.00018 -0.00014 1.91575 A27 1.96371 -0.00003 0.00007 -0.00034 -0.00027 1.96344 A28 1.87856 0.00001 -0.00004 0.00039 0.00035 1.87891 A29 1.87974 0.00000 -0.00002 -0.00002 -0.00004 1.87970 A30 1.87705 -0.00001 0.00008 -0.00071 -0.00063 1.87642 A31 1.92866 -0.00001 0.00009 -0.00017 -0.00008 1.92858 A32 1.95112 0.00001 -0.00002 0.00013 0.00011 1.95123 A33 1.94604 0.00000 -0.00014 0.00022 0.00008 1.94612 A34 1.87360 0.00000 0.00000 0.00000 0.00001 1.87361 A35 1.88089 0.00000 0.00006 -0.00007 -0.00001 1.88088 A36 1.88036 -0.00001 0.00001 -0.00013 -0.00012 1.88025 A37 2.10254 0.00001 0.00000 -0.00048 -0.00048 2.10206 A38 2.13424 -0.00001 0.00001 0.00040 0.00040 2.13464 A39 2.04640 0.00001 -0.00001 0.00008 0.00008 2.04648 A40 2.12249 -0.00001 0.00000 -0.00005 -0.00005 2.12244 A41 2.09188 0.00000 0.00000 -0.00003 -0.00003 2.09185 A42 2.06881 0.00001 -0.00001 0.00008 0.00008 2.06889 A43 2.09361 0.00000 0.00000 -0.00002 -0.00002 2.09359 A44 2.09396 0.00001 -0.00001 0.00009 0.00008 2.09404 A45 2.09561 -0.00001 0.00001 -0.00006 -0.00006 2.09556 A46 2.08772 0.00000 0.00000 0.00004 0.00003 2.08776 A47 2.09736 0.00000 0.00000 -0.00004 -0.00003 2.09733 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09810 A49 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A50 2.09552 0.00000 0.00000 0.00003 0.00003 2.09555 A51 2.09260 0.00000 0.00000 -0.00004 -0.00004 2.09256 A52 2.12108 0.00000 0.00000 -0.00005 -0.00005 2.12103 A53 2.09050 0.00000 0.00000 0.00003 0.00003 2.09053 A54 2.07161 0.00000 0.00000 0.00002 0.00001 2.07162 A55 1.92475 -0.00003 0.00006 -0.00075 -0.00069 1.92406 A56 1.92805 0.00000 0.00007 0.00047 0.00053 1.92859 A57 1.98873 -0.00004 -0.00010 -0.00020 -0.00029 1.98844 A58 1.85291 0.00004 0.00000 0.00040 0.00040 1.85330 A59 1.88090 0.00000 -0.00002 -0.00020 -0.00022 1.88068 A60 1.88275 0.00003 0.00000 0.00032 0.00032 1.88308 D1 0.02106 -0.00022 0.00058 0.00566 0.00624 0.02731 D2 -3.13155 0.00032 -0.00126 0.00245 0.00118 -3.13036 D3 -3.13322 -0.00024 0.00079 0.00338 0.00417 -3.12905 D4 -0.00264 0.00030 -0.00105 0.00016 -0.00089 -0.00353 D5 2.09915 -0.00003 -0.00105 0.00559 0.00454 2.10369 D6 -2.14119 0.00000 -0.00098 0.00591 0.00493 -2.13626 D7 -0.01858 0.00002 -0.00099 0.00654 0.00554 -0.01303 D8 -1.02997 -0.00001 -0.00125 0.00784 0.00659 -1.02338 D9 1.01288 0.00002 -0.00118 0.00816 0.00697 1.01985 D10 3.13549 0.00004 -0.00120 0.00879 0.00759 -3.14011 D11 2.35619 0.00110 0.00000 0.00000 0.00000 2.35619 D12 0.28333 0.00064 0.00288 0.00018 0.00306 0.28639 D13 -1.96855 0.00063 0.00262 0.00070 0.00333 -1.96522 D14 -0.77459 0.00057 0.00181 0.00315 0.00496 -0.76963 D15 -2.84746 0.00011 0.00469 0.00333 0.00802 -2.83943 D16 1.18385 0.00010 0.00444 0.00385 0.00829 1.19214 D17 0.87193 0.00012 -0.00322 -0.00322 -0.00643 0.86550 D18 2.95589 0.00013 -0.00316 -0.00341 -0.00656 2.94933 D19 -1.24421 0.00014 -0.00321 -0.00331 -0.00651 -1.25072 D20 -1.19345 -0.00019 -0.00135 -0.00310 -0.00446 -1.19791 D21 0.89051 -0.00018 -0.00129 -0.00329 -0.00459 0.88592 D22 2.97360 -0.00017 -0.00134 -0.00320 -0.00455 2.96905 D23 3.10757 0.00003 -0.00268 -0.00387 -0.00656 3.10102 D24 -1.09165 0.00003 -0.00263 -0.00406 -0.00669 -1.09834 D25 0.99144 0.00004 -0.00268 -0.00397 -0.00664 0.98480 D26 1.21565 0.00005 -0.00015 0.00049 0.00033 1.21598 D27 -0.88667 0.00004 -0.00012 0.00047 0.00034 -0.88633 D28 -2.95890 0.00003 -0.00010 0.00014 0.00003 -2.95888 D29 -3.09935 -0.00013 0.00114 0.00086 0.00200 -3.09735 D30 1.08151 -0.00013 0.00117 0.00084 0.00201 1.08353 D31 -0.99072 -0.00015 0.00119 0.00050 0.00170 -0.98902 D32 -1.09906 0.00011 -0.00001 0.00122 0.00121 -1.09785 D33 3.08180 0.00010 0.00002 0.00120 0.00122 3.08302 D34 1.00957 0.00009 0.00003 0.00087 0.00090 1.01048 D35 -3.07821 -0.00001 -0.00033 0.00355 0.00321 -3.07500 D36 -0.99839 0.00002 -0.00044 0.00445 0.00401 -0.99438 D37 1.09116 -0.00002 -0.00027 0.00321 0.00294 1.09410 D38 -0.97217 0.00000 -0.00045 0.00361 0.00316 -0.96902 D39 1.10765 0.00003 -0.00056 0.00451 0.00395 1.11160 D40 -3.08599 -0.00001 -0.00038 0.00327 0.00289 -3.08310 D41 1.11602 0.00000 -0.00038 0.00382 0.00345 1.11946 D42 -3.08734 0.00004 -0.00049 0.00473 0.00424 -3.08310 D43 -0.99780 0.00000 -0.00031 0.00349 0.00318 -0.99462 D44 -3.08861 -0.00002 -0.00041 -0.00492 -0.00533 -3.09394 D45 -1.00300 -0.00002 -0.00035 -0.00495 -0.00530 -1.00830 D46 1.10310 -0.00002 -0.00045 -0.00487 -0.00532 1.09779 D47 1.08762 0.00001 -0.00046 -0.00378 -0.00425 1.08337 D48 -3.10996 0.00001 -0.00041 -0.00381 -0.00422 -3.11418 D49 -1.00385 0.00001 -0.00051 -0.00373 -0.00424 -1.00809 D50 -1.01841 0.00000 -0.00049 -0.00423 -0.00471 -1.02313 D51 1.06720 0.00000 -0.00043 -0.00425 -0.00469 1.06251 D52 -3.10988 0.00000 -0.00053 -0.00417 -0.00470 -3.11459 D53 1.03507 0.00003 -0.00029 0.01014 0.00984 1.04491 D54 -2.10998 0.00003 -0.00026 0.01115 0.01089 -2.09909 D55 3.13828 -0.00002 -0.00016 0.00876 0.00860 -3.13631 D56 -0.00677 -0.00002 -0.00012 0.00978 0.00966 0.00288 D57 -1.04904 0.00000 -0.00013 0.00936 0.00923 -1.03981 D58 2.08910 0.00000 -0.00010 0.01038 0.01028 2.09938 D59 3.13868 0.00000 0.00001 0.00131 0.00132 3.14001 D60 -0.00204 0.00000 0.00002 0.00123 0.00124 -0.00080 D61 0.00038 0.00000 -0.00002 0.00034 0.00032 0.00070 D62 -3.14035 0.00000 -0.00001 0.00026 0.00024 -3.14011 D63 -3.13704 0.00000 -0.00002 -0.00135 -0.00137 -3.13841 D64 0.00281 0.00000 -0.00003 -0.00132 -0.00134 0.00147 D65 0.00121 0.00000 0.00001 -0.00037 -0.00035 0.00085 D66 3.14106 0.00000 0.00001 -0.00033 -0.00032 3.14074 D67 -0.00138 0.00001 -0.00001 0.00030 0.00029 -0.00109 D68 3.14127 0.00000 0.00001 -0.00012 -0.00011 3.14115 D69 3.13936 0.00001 -0.00001 0.00038 0.00037 3.13973 D70 -0.00118 0.00000 0.00001 -0.00004 -0.00004 -0.00122 D71 0.00079 -0.00002 0.00004 -0.00092 -0.00088 -0.00009 D72 -3.14095 0.00000 0.00001 -0.00024 -0.00023 -3.14118 D73 3.14133 -0.00001 0.00002 -0.00050 -0.00047 3.14086 D74 -0.00041 0.00000 -0.00001 0.00018 0.00017 -0.00024 D75 0.00076 0.00002 -0.00005 0.00089 0.00085 0.00161 D76 -3.14126 0.00001 -0.00002 0.00052 0.00050 -3.14076 D77 -3.14068 0.00000 -0.00001 0.00021 0.00020 -3.14048 D78 0.00048 -0.00001 0.00001 -0.00016 -0.00015 0.00034 D79 -0.00179 0.00000 0.00002 -0.00025 -0.00022 -0.00202 D80 3.14152 -0.00001 0.00003 -0.00028 -0.00026 3.14127 D81 3.14023 0.00000 -0.00001 0.00013 0.00012 3.14035 D82 0.00036 0.00000 0.00000 0.00009 0.00009 0.00045 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.039011 0.001800 NO RMS Displacement 0.009510 0.001200 NO Predicted change in Energy=-3.011348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082562 0.178473 -0.088357 2 6 0 0.968538 0.945464 0.568136 3 6 0 1.905361 0.697958 1.726872 4 1 0 2.867429 1.149322 1.431394 5 6 0 2.213815 -0.761678 2.112447 6 1 0 2.503652 -1.354093 1.236287 7 1 0 3.044249 -0.791722 2.826164 8 1 0 1.364012 -1.263325 2.587540 9 14 0 1.325964 1.723807 3.253552 10 6 0 -0.291265 1.011759 3.928382 11 1 0 -0.681655 1.615088 4.756455 12 1 0 -1.050340 1.001759 3.137668 13 1 0 -0.178095 -0.016657 4.289877 14 6 0 1.059228 3.531586 2.749815 15 1 0 0.776238 4.135014 3.620388 16 1 0 1.968655 3.974773 2.326362 17 1 0 0.262518 3.627277 2.003330 18 6 0 2.681793 1.654608 4.576760 19 6 0 3.975244 2.138702 4.299225 20 6 0 4.990602 2.101439 5.255211 21 6 0 4.735128 1.575848 6.523685 22 6 0 3.462373 1.090830 6.825543 23 6 0 2.452174 1.130434 5.861556 24 1 0 1.468207 0.746201 6.120220 25 1 0 3.255259 0.680786 7.811045 26 1 0 5.523639 1.545459 7.271381 27 1 0 5.979719 2.482060 5.012360 28 1 0 4.199345 2.555051 3.318148 29 6 0 -0.341375 -1.251684 0.112251 30 1 0 -1.420908 -1.303844 0.311888 31 1 0 -0.170476 -1.835770 -0.802907 32 1 0 0.172446 -1.754134 0.930768 33 1 0 -0.441105 0.670043 -0.910465 34 1 0 1.051655 1.965812 0.188477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343209 0.000000 3 C 2.624408 1.510485 0.000000 4 H 3.317782 2.095844 1.103001 0.000000 5 C 3.204631 2.617240 1.540893 2.131424 0.000000 6 H 3.156758 2.844462 2.193066 2.537221 1.096639 7 H 4.267002 3.524923 2.173628 2.396727 1.095407 8 H 3.298685 3.018798 2.209172 3.068843 1.095229 9 Si 3.886188 2.818693 1.928424 2.454874 2.875420 10 C 4.119260 3.589256 3.125745 4.028798 3.566248 11 H 5.110782 4.551215 4.088050 4.885587 4.585144 12 H 3.516888 3.268262 3.289196 4.275752 3.849090 13 H 4.390325 4.011459 3.379416 4.336547 3.319260 14 C 4.500273 3.384668 3.129185 3.268487 4.491261 15 H 5.467192 4.418875 4.083341 4.251956 5.321476 16 H 4.878535 3.642569 3.331803 3.097085 4.747614 17 H 4.037547 3.122559 3.369907 3.640458 4.804414 18 C 5.540604 4.416695 3.104817 3.191097 3.482855 19 C 6.184363 4.938130 3.602382 3.229641 4.036934 20 C 7.506022 6.283466 4.892611 4.476155 5.077889 21 C 8.204762 7.074825 5.638057 5.440739 5.592859 22 C 7.749679 6.737617 5.345566 5.427174 5.215741 23 C 6.474778 5.500517 4.193047 4.449621 4.206272 24 H 6.386607 5.578084 4.415307 4.909727 4.346479 25 H 8.527537 7.599927 6.232149 6.408579 5.969869 26 H 9.254172 8.126649 6.674711 6.427893 6.549230 27 H 8.130209 6.871986 5.529724 4.928068 5.754422 28 H 5.848102 4.537780 3.353105 2.703685 4.049288 29 C 1.505097 2.598300 3.384661 4.219170 3.281750 30 H 2.148925 3.291580 4.132004 5.065684 4.092330 31 H 2.152159 3.303388 4.138679 4.809547 3.916351 32 H 2.186702 2.837797 3.106369 3.992946 2.559007 33 H 1.091664 2.061362 3.530189 4.081717 4.270412 34 H 2.051916 1.091861 2.168624 2.347027 3.534329 6 7 8 9 10 6 H 0.000000 7 H 1.770936 0.000000 8 H 1.770000 1.761405 0.000000 9 Si 3.863907 3.076208 3.060715 0.000000 10 C 4.544908 3.948808 3.116698 1.891517 0.000000 11 H 5.599446 4.837471 4.144178 2.510194 1.096411 12 H 4.668634 4.480990 3.355941 2.486283 1.096141 13 H 4.278424 3.623077 2.613470 2.522970 1.095958 14 C 5.314789 4.757850 4.807327 1.895511 3.092310 15 H 6.228820 5.481551 5.527596 2.500137 3.314988 16 H 5.465464 4.911841 5.279344 2.517852 4.056250 17 H 5.515894 5.286080 5.047037 2.513398 3.294456 18 C 4.499197 3.029933 3.769333 1.895769 3.110099 19 C 4.873067 3.409406 4.617595 2.878238 4.428388 20 C 5.854688 4.249581 5.620521 4.192710 5.553916 21 C 6.443649 4.704904 5.909192 4.726316 5.684929 22 C 6.175482 4.440030 5.282597 4.209991 4.742319 23 C 5.250584 3.641270 4.199209 2.902090 3.358228 24 H 5.416288 3.962313 4.065572 3.032117 2.823192 25 H 6.923373 5.202101 5.885693 5.057749 5.269008 26 H 7.345071 5.600870 6.865138 5.813366 6.728564 27 H 6.407639 4.910610 6.419689 5.032474 6.531618 28 H 4.742460 3.574519 4.811745 2.991898 4.787453 29 C 3.060739 4.363409 3.005917 4.636953 4.437177 30 H 4.032271 5.149901 3.596668 5.036404 4.440399 31 H 3.397247 4.959299 3.765300 5.600427 5.523415 32 H 2.384930 3.572956 2.098956 4.338433 4.104983 33 H 4.168605 5.314776 4.385476 4.644566 4.853212 34 H 3.771999 4.304860 4.034898 3.086826 4.086630 11 12 13 14 15 11 H 0.000000 12 H 1.769908 0.000000 13 H 1.770271 1.767927 0.000000 14 C 3.275705 3.316735 4.061131 0.000000 15 H 3.125080 3.658783 4.312231 1.096406 0.000000 16 H 4.300885 4.314089 4.939174 1.096716 1.766930 17 H 3.538370 3.147009 4.324430 1.095967 1.771040 18 C 3.368476 4.052902 3.324813 3.081151 3.270811 19 C 4.708496 5.281889 4.679303 3.583845 3.831413 20 C 5.714874 6.495095 5.668652 4.876272 4.956706 21 C 5.697910 6.728025 5.627230 5.619541 5.536359 22 C 4.661431 5.828630 4.572650 5.323904 5.172562 23 C 3.358127 4.438887 3.271743 4.169983 4.105983 24 H 2.690117 3.912033 2.577288 4.391499 4.267557 25 H 5.069786 6.362520 4.967189 6.210126 5.969828 26 H 6.695922 7.784625 6.621127 6.657343 6.524826 27 H 6.722428 7.424789 6.684627 5.516507 5.634364 28 H 5.174593 5.477634 5.169131 3.337208 3.782234 29 C 5.468345 3.838461 4.359416 5.638981 6.524768 30 H 5.368504 3.665810 4.361862 5.956169 6.734597 31 H 6.563249 4.934963 5.407928 6.553054 7.490799 32 H 5.168852 3.736383 3.798068 5.659872 6.502360 33 H 5.750214 4.107138 5.252075 4.882323 5.832374 34 H 4.898346 3.747734 4.718469 3.002025 4.069313 16 17 18 19 20 16 H 0.000000 17 H 1.770878 0.000000 18 C 3.309989 4.045598 0.000000 19 C 3.360021 4.612085 1.408684 0.000000 20 C 4.606484 5.937818 2.447561 1.395080 0.000000 21 C 5.570075 6.681782 2.830707 2.417116 1.396617 22 C 5.548959 6.318732 2.446257 2.782689 2.413039 23 C 4.563075 5.090651 1.406478 2.403586 2.784622 24 H 5.006744 5.167502 2.163391 3.397104 3.871973 25 H 6.525906 7.167138 3.426046 3.869985 3.400288 26 H 6.556881 7.730829 3.917777 3.403406 2.158282 27 H 5.052862 6.561416 3.427936 2.155082 1.087291 28 H 2.824044 4.286843 2.167457 1.089073 2.141043 29 C 6.128163 5.267364 6.125187 6.903526 8.131632 30 H 6.588706 5.478216 6.616171 7.541116 8.782930 31 H 6.937624 6.156894 7.018475 7.682133 8.879141 32 H 6.163962 5.487995 5.586555 6.400152 7.535308 33 H 5.215864 4.210763 6.389953 6.985841 8.340737 34 H 3.073656 2.583969 4.691613 5.047327 6.419150 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418406 1.396905 0.000000 24 H 3.394683 2.143116 1.087535 0.000000 25 H 2.156025 1.087312 2.155838 2.461041 0.000000 26 H 1.087070 2.157377 3.404960 4.290747 2.486854 27 H 2.157390 3.400027 3.871899 4.959264 4.301152 28 H 3.394314 3.871549 3.398686 4.310761 4.958860 29 C 8.652878 8.063756 6.821503 6.584969 8.714451 30 H 9.207379 8.485788 7.192029 6.803410 9.057740 31 H 9.454260 8.941802 7.751885 7.568457 9.605670 32 H 7.949061 7.325695 6.150655 5.904327 7.922802 33 H 9.103871 8.675253 7.378570 7.285726 9.472485 34 H 7.338590 7.115321 5.902807 6.070135 8.038079 26 27 28 29 30 26 H 0.000000 27 H 2.487650 0.000000 28 H 4.289648 2.458743 0.000000 29 C 9.668274 8.826559 6.736998 0.000000 30 H 10.236200 9.549701 7.450900 1.099075 0.000000 31 H 10.442690 9.501889 7.440278 1.099035 1.757638 32 H 8.928938 8.266145 6.362748 1.089237 1.767640 33 H 10.163027 8.921337 6.555013 2.179204 2.519997 34 H 8.387065 6.915358 4.477722 3.506940 4.101152 31 32 33 34 31 H 0.000000 32 H 1.769149 0.000000 33 H 2.522679 3.105353 0.000000 34 H 4.114423 3.893842 2.261642 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1716244 0.3160900 0.3082020 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.7993425464 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000399 0.000853 -0.000706 Rot= 1.000000 -0.000104 -0.000032 -0.000103 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) = -796.936064340 A.U. after 10 cycles NFock= 10 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 -0.001196627 0.000447566 0.001061743 2 6 0.001880644 -0.000487623 -0.001642434 3 6 -0.000187940 -0.001335210 -0.000044571 4 1 -0.000452759 0.001382797 0.000645060 5 6 -0.000025119 -0.000005834 -0.000025553 6 1 -0.000003900 -0.000004055 0.000009458 7 1 0.000006068 -0.000007732 0.000004877 8 1 0.000017099 -0.000018691 -0.000002236 9 14 0.000007162 0.000023277 -0.000004006 10 6 -0.000017488 0.000003651 0.000002076 11 1 0.000006544 -0.000007279 -0.000004201 12 1 0.000005995 -0.000008327 -0.000002450 13 1 0.000005920 -0.000002650 -0.000002819 14 6 -0.000008938 0.000011216 0.000003365 15 1 -0.000001232 -0.000003384 -0.000000305 16 1 -0.000003952 0.000002919 -0.000005179 17 1 -0.000004091 -0.000013552 -0.000006680 18 6 -0.000002574 -0.000003535 -0.000009252 19 6 0.000015540 -0.000002522 0.000005673 20 6 -0.000004131 -0.000005411 -0.000014371 21 6 -0.000013286 0.000019640 0.000015002 22 6 0.000009781 -0.000011278 -0.000002907 23 6 -0.000001065 0.000000196 0.000002495 24 1 -0.000000695 0.000002497 -0.000005828 25 1 0.000000285 0.000002362 0.000000450 26 1 0.000000740 0.000006890 -0.000000518 27 1 -0.000000648 0.000004880 0.000001204 28 1 -0.000002468 0.000004487 0.000002751 29 6 0.000015756 0.000018488 -0.000010532 30 1 -0.000007291 -0.000007087 0.000007361 31 1 0.000000776 -0.000001971 0.000002632 32 1 -0.000017542 0.000008275 0.000013902 33 1 -0.000005629 -0.000013054 0.000006607 34 1 -0.000014940 0.000000052 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880644 RMS 0.000365050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234958 RMS 0.000149607 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= -3.50D-06 DEPred=-3.01D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.2495D+00 1.2430D-01 Trust test= 1.16D+00 RLast= 4.14D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00030 0.00106 0.00109 0.00132 0.00219 Eigenvalues --- 0.00398 0.01205 0.01312 0.01988 0.01996 Eigenvalues --- 0.02080 0.02137 0.02149 0.02241 0.02292 Eigenvalues --- 0.02316 0.02478 0.02569 0.02822 0.03010 Eigenvalues --- 0.03146 0.03393 0.03706 0.04138 0.05036 Eigenvalues --- 0.05183 0.05207 0.05429 0.05484 0.05614 Eigenvalues --- 0.06922 0.06969 0.08538 0.09679 0.11893 Eigenvalues --- 0.12274 0.13135 0.13654 0.13830 0.14662 Eigenvalues --- 0.14743 0.15041 0.15323 0.15587 0.15956 Eigenvalues --- 0.15996 0.16002 0.16010 0.16057 0.16206 Eigenvalues --- 0.16241 0.16376 0.16609 0.16752 0.17421 Eigenvalues --- 0.18460 0.18633 0.19324 0.19800 0.20024 Eigenvalues --- 0.20407 0.21990 0.22008 0.23297 0.28640 Eigenvalues --- 0.30524 0.33079 0.33696 0.33806 0.33894 Eigenvalues --- 0.33955 0.34049 0.34071 0.34093 0.34120 Eigenvalues --- 0.34247 0.34292 0.34451 0.34503 0.34728 Eigenvalues --- 0.34778 0.34977 0.35092 0.35128 0.35132 Eigenvalues --- 0.35153 0.35155 0.41311 0.41383 0.43540 Eigenvalues --- 0.45378 0.45683 0.46008 0.46504 0.62851 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.89588924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19021 -0.19021 Iteration 1 RMS(Cart)= 0.00290999 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 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 2.53830 0.00001 -0.00005 0.00005 0.00000 2.53830 R2 2.84422 -0.00002 0.00002 -0.00003 -0.00001 2.84421 R3 2.06295 -0.00001 0.00001 -0.00003 -0.00002 2.06292 R4 2.85440 0.00003 0.00006 0.00008 0.00014 2.85454 R5 2.06332 0.00000 -0.00001 0.00000 -0.00001 2.06331 R6 2.08437 0.00000 -0.00002 -0.00001 -0.00003 2.08434 R7 2.91187 0.00003 0.00012 0.00005 0.00017 2.91204 R8 3.64419 -0.00002 -0.00012 -0.00008 -0.00020 3.64400 R9 2.07235 -0.00001 -0.00001 -0.00002 -0.00003 2.07232 R10 2.07002 0.00001 0.00000 0.00002 0.00002 2.07004 R11 2.06968 0.00000 -0.00001 -0.00002 -0.00003 2.06965 R12 3.57445 0.00000 -0.00001 0.00004 0.00003 3.57448 R13 3.58200 0.00000 -0.00003 0.00001 -0.00002 3.58198 R14 3.58248 0.00000 -0.00001 0.00000 0.00000 3.58248 R15 2.07192 -0.00001 -0.00001 -0.00002 -0.00004 2.07188 R16 2.07141 0.00000 0.00002 -0.00001 0.00001 2.07141 R17 2.07106 0.00000 0.00001 0.00000 0.00000 2.07106 R18 2.07191 0.00000 0.00000 -0.00002 -0.00001 2.07189 R19 2.07249 0.00000 0.00000 0.00001 0.00001 2.07250 R20 2.07108 0.00000 0.00000 0.00002 0.00002 2.07109 R21 2.66203 0.00001 0.00002 0.00000 0.00001 2.66204 R22 2.65786 0.00000 -0.00002 0.00003 0.00001 2.65787 R23 2.63632 -0.00001 -0.00001 0.00000 -0.00001 2.63631 R24 2.05805 0.00000 0.00001 -0.00001 0.00000 2.05805 R25 2.63922 0.00001 0.00002 0.00000 0.00001 2.63923 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R27 2.63633 -0.00001 -0.00001 0.00000 -0.00002 2.63632 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00001 0.00000 0.00001 2.63978 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 0.00000 -0.00001 -0.00001 2.05514 R32 2.07695 0.00001 -0.00002 0.00000 -0.00002 2.07693 R33 2.07688 0.00000 0.00000 0.00002 0.00002 2.07690 R34 2.05836 0.00000 0.00002 -0.00002 0.00000 2.05836 A1 2.29592 0.00000 -0.00019 0.00005 -0.00014 2.29577 A2 2.01235 0.00001 0.00008 0.00005 0.00014 2.01249 A3 1.97483 -0.00001 0.00010 -0.00011 -0.00001 1.97483 A4 2.33292 -0.00001 -0.00022 0.00003 -0.00019 2.33273 A5 1.99751 0.00001 0.00010 -0.00007 0.00003 1.99754 A6 1.95267 0.00002 0.00011 0.00003 0.00014 1.95280 A7 1.84254 -0.00001 0.00003 -0.00027 -0.00024 1.84230 A8 2.06159 0.00009 -0.00019 -0.00016 -0.00035 2.06124 A9 1.91113 -0.00014 0.00009 0.00026 0.00035 1.91148 A10 1.85466 0.00042 -0.00038 0.00008 -0.00030 1.85436 A11 1.83015 -0.00046 0.00050 -0.00018 0.00032 1.83047 A12 1.94546 0.00005 0.00002 0.00022 0.00025 1.94570 A13 1.94412 0.00000 -0.00009 -0.00002 -0.00010 1.94401 A14 1.91854 0.00001 -0.00004 -0.00002 -0.00006 1.91848 A15 1.96828 0.00003 0.00008 0.00024 0.00033 1.96861 A16 1.88113 -0.00001 0.00004 0.00002 0.00007 1.88120 A17 1.87991 -0.00002 0.00002 -0.00013 -0.00011 1.87980 A18 1.86819 -0.00002 -0.00002 -0.00012 -0.00013 1.86806 A19 1.91673 -0.00001 -0.00025 -0.00005 -0.00029 1.91643 A20 1.91690 0.00000 0.00007 -0.00010 -0.00003 1.91687 A21 1.89471 0.00000 0.00007 -0.00003 0.00004 1.89475 A22 1.91083 0.00000 0.00009 -0.00014 -0.00005 1.91078 A23 1.92700 0.00000 0.00004 0.00002 0.00006 1.92706 A24 1.89752 0.00001 -0.00002 0.00030 0.00028 1.89780 A25 1.94629 0.00000 0.00013 -0.00005 0.00008 1.94637 A26 1.91575 0.00000 -0.00003 -0.00009 -0.00011 1.91564 A27 1.96344 -0.00001 -0.00005 0.00004 -0.00001 1.96344 A28 1.87891 0.00001 0.00007 0.00004 0.00010 1.87901 A29 1.87970 0.00000 -0.00001 0.00001 0.00001 1.87971 A30 1.87642 0.00000 -0.00012 0.00005 -0.00007 1.87635 A31 1.92858 0.00000 -0.00002 0.00012 0.00010 1.92869 A32 1.95123 0.00001 0.00002 0.00010 0.00012 1.95134 A33 1.94612 -0.00002 0.00002 -0.00032 -0.00030 1.94582 A34 1.87361 0.00000 0.00000 0.00005 0.00005 1.87365 A35 1.88088 0.00001 0.00000 0.00010 0.00010 1.88098 A36 1.88025 0.00000 -0.00002 -0.00003 -0.00005 1.88019 A37 2.10206 0.00002 -0.00009 0.00014 0.00005 2.10211 A38 2.13464 -0.00002 0.00008 -0.00012 -0.00004 2.13460 A39 2.04648 0.00000 0.00002 -0.00003 -0.00001 2.04647 A40 2.12244 0.00000 -0.00001 0.00000 -0.00001 2.12244 A41 2.09185 0.00000 -0.00001 0.00001 0.00000 2.09186 A42 2.06889 0.00000 0.00001 -0.00001 0.00000 2.06889 A43 2.09359 0.00000 0.00000 0.00002 0.00001 2.09360 A44 2.09404 0.00000 0.00002 0.00000 0.00001 2.09405 A45 2.09556 0.00000 -0.00001 -0.00001 -0.00002 2.09553 A46 2.08776 0.00000 0.00001 -0.00001 0.00000 2.08776 A47 2.09733 0.00000 -0.00001 -0.00001 -0.00001 2.09732 A48 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A49 2.09507 0.00000 0.00000 -0.00001 -0.00001 2.09506 A50 2.09555 0.00000 0.00001 -0.00001 -0.00001 2.09554 A51 2.09256 0.00000 -0.00001 0.00002 0.00002 2.09258 A52 2.12103 0.00000 -0.00001 0.00002 0.00002 2.12105 A53 2.09053 -0.00001 0.00001 -0.00006 -0.00005 2.09048 A54 2.07162 0.00000 0.00000 0.00003 0.00004 2.07166 A55 1.92406 0.00000 -0.00013 -0.00019 -0.00033 1.92374 A56 1.92859 0.00001 0.00010 0.00030 0.00040 1.92899 A57 1.98844 0.00000 -0.00006 -0.00004 -0.00009 1.98835 A58 1.85330 0.00000 0.00008 -0.00002 0.00005 1.85336 A59 1.88068 -0.00001 -0.00004 -0.00015 -0.00019 1.88049 A60 1.88308 0.00001 0.00006 0.00010 0.00016 1.88324 D1 0.02731 -0.00028 0.00119 0.00138 0.00257 0.02987 D2 -3.13036 0.00035 0.00023 0.00087 0.00109 -3.12927 D3 -3.12905 -0.00030 0.00079 0.00071 0.00150 -3.12755 D4 -0.00353 0.00033 -0.00017 0.00020 0.00003 -0.00351 D5 2.10369 -0.00001 0.00086 0.00383 0.00470 2.10839 D6 -2.13626 -0.00001 0.00094 0.00387 0.00481 -2.13145 D7 -0.01303 0.00001 0.00105 0.00420 0.00526 -0.00778 D8 -1.02338 0.00001 0.00125 0.00449 0.00574 -1.01764 D9 1.01985 0.00001 0.00133 0.00453 0.00586 1.02571 D10 -3.14011 0.00002 0.00144 0.00486 0.00630 -3.13381 D11 2.35619 0.00123 0.00000 0.00000 0.00000 2.35619 D12 0.28639 0.00065 0.00058 0.00020 0.00078 0.28717 D13 -1.96522 0.00064 0.00063 -0.00023 0.00041 -1.96482 D14 -0.76963 0.00062 0.00094 0.00050 0.00145 -0.76818 D15 -2.83943 0.00003 0.00153 0.00071 0.00223 -2.83720 D16 1.19214 0.00002 0.00158 0.00028 0.00185 1.19400 D17 0.86550 0.00015 -0.00122 -0.00125 -0.00247 0.86303 D18 2.94933 0.00014 -0.00125 -0.00124 -0.00249 2.94684 D19 -1.25072 0.00015 -0.00124 -0.00125 -0.00248 -1.25321 D20 -1.19791 -0.00022 -0.00085 -0.00086 -0.00171 -1.19962 D21 0.88592 -0.00022 -0.00087 -0.00086 -0.00173 0.88419 D22 2.96905 -0.00021 -0.00086 -0.00086 -0.00172 2.96732 D23 3.10102 0.00007 -0.00125 -0.00080 -0.00205 3.09897 D24 -1.09834 0.00007 -0.00127 -0.00079 -0.00207 -1.10040 D25 0.98480 0.00007 -0.00126 -0.00080 -0.00206 0.98274 D26 1.21598 0.00012 0.00006 0.00120 0.00126 1.21724 D27 -0.88633 0.00012 0.00007 0.00146 0.00153 -0.88480 D28 -2.95888 0.00011 0.00001 0.00118 0.00118 -2.95769 D29 -3.09735 -0.00018 0.00038 0.00091 0.00129 -3.09606 D30 1.08353 -0.00018 0.00038 0.00118 0.00156 1.08508 D31 -0.98902 -0.00019 0.00032 0.00089 0.00121 -0.98781 D32 -1.09785 0.00007 0.00023 0.00101 0.00124 -1.09661 D33 3.08302 0.00008 0.00023 0.00127 0.00150 3.08453 D34 1.01048 0.00007 0.00017 0.00099 0.00116 1.01164 D35 -3.07500 0.00000 0.00061 -0.00019 0.00042 -3.07458 D36 -0.99438 0.00000 0.00076 -0.00024 0.00053 -0.99385 D37 1.09410 0.00000 0.00056 -0.00020 0.00036 1.09446 D38 -0.96902 -0.00001 0.00060 -0.00043 0.00017 -0.96884 D39 1.11160 0.00000 0.00075 -0.00048 0.00028 1.11188 D40 -3.08310 -0.00001 0.00055 -0.00044 0.00011 -3.08299 D41 1.11946 0.00000 0.00066 -0.00013 0.00052 1.11998 D42 -3.08310 0.00001 0.00081 -0.00018 0.00062 -3.08248 D43 -0.99462 0.00001 0.00060 -0.00015 0.00046 -0.99417 D44 -3.09394 -0.00001 -0.00101 0.00053 -0.00048 -3.09442 D45 -1.00830 0.00000 -0.00101 0.00073 -0.00028 -1.00858 D46 1.09779 -0.00001 -0.00101 0.00054 -0.00047 1.09731 D47 1.08337 0.00000 -0.00081 0.00074 -0.00007 1.08330 D48 -3.11418 0.00001 -0.00080 0.00094 0.00013 -3.11404 D49 -1.00809 0.00000 -0.00081 0.00074 -0.00006 -1.00815 D50 -1.02313 0.00000 -0.00090 0.00061 -0.00029 -1.02341 D51 1.06251 0.00000 -0.00089 0.00081 -0.00008 1.06243 D52 -3.11459 0.00000 -0.00089 0.00062 -0.00028 -3.11486 D53 1.04491 0.00001 0.00187 -0.00008 0.00179 1.04670 D54 -2.09909 0.00001 0.00207 -0.00012 0.00195 -2.09713 D55 -3.13631 -0.00001 0.00164 -0.00014 0.00149 -3.13481 D56 0.00288 0.00000 0.00184 -0.00018 0.00166 0.00454 D57 -1.03981 0.00000 0.00176 -0.00011 0.00164 -1.03817 D58 2.09938 0.00000 0.00196 -0.00015 0.00180 2.10118 D59 3.14001 0.00000 0.00025 -0.00030 -0.00005 3.13996 D60 -0.00080 0.00000 0.00024 -0.00007 0.00016 -0.00064 D61 0.00070 0.00000 0.00006 -0.00026 -0.00020 0.00050 D62 -3.14011 0.00000 0.00005 -0.00004 0.00001 -3.14010 D63 -3.13841 0.00000 -0.00026 0.00023 -0.00003 -3.13844 D64 0.00147 0.00000 -0.00026 0.00011 -0.00015 0.00133 D65 0.00085 0.00000 -0.00007 0.00019 0.00013 0.00098 D66 3.14074 0.00000 -0.00006 0.00007 0.00001 3.14074 D67 -0.00109 0.00000 0.00006 -0.00004 0.00001 -0.00108 D68 3.14115 0.00000 -0.00002 0.00018 0.00016 3.14131 D69 3.13973 0.00000 0.00007 -0.00027 -0.00020 3.13953 D70 -0.00122 0.00000 -0.00001 -0.00005 -0.00005 -0.00127 D71 -0.00009 0.00001 -0.00017 0.00043 0.00026 0.00018 D72 -3.14118 0.00000 -0.00004 0.00013 0.00009 -3.14109 D73 3.14086 0.00000 -0.00009 0.00021 0.00012 3.14098 D74 -0.00024 0.00000 0.00003 -0.00009 -0.00005 -0.00029 D75 0.00161 -0.00001 0.00016 -0.00050 -0.00034 0.00127 D76 -3.14076 0.00000 0.00010 -0.00020 -0.00011 -3.14087 D77 -3.14048 0.00000 0.00004 -0.00020 -0.00016 -3.14065 D78 0.00034 0.00000 -0.00003 0.00009 0.00007 0.00040 D79 -0.00202 0.00000 -0.00004 0.00019 0.00014 -0.00187 D80 3.14127 0.00000 -0.00005 0.00031 0.00026 3.14153 D81 3.14035 0.00000 0.00002 -0.00011 -0.00009 3.14026 D82 0.00045 0.00000 0.00002 0.00001 0.00003 0.00048 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.016207 0.001800 NO RMS Displacement 0.002911 0.001200 NO Predicted change in Energy=-2.984031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083842 0.179055 -0.089239 2 6 0 0.970028 0.945534 0.567571 3 6 0 1.905746 0.697402 1.727161 4 1 0 2.868380 1.147780 1.432071 5 6 0 2.212947 -0.762699 2.112344 6 1 0 2.500769 -1.355391 1.235725 7 1 0 3.044391 -0.793708 2.824858 8 1 0 1.363411 -1.263563 2.588703 9 14 0 1.326324 1.723413 3.253590 10 6 0 -0.290709 1.010801 3.928335 11 1 0 -0.681677 1.614214 4.756050 12 1 0 -1.049476 1.000020 3.137329 13 1 0 -0.177097 -0.017425 4.290237 14 6 0 1.058751 3.530912 2.749334 15 1 0 0.775236 4.134501 3.619617 16 1 0 1.967926 3.974523 2.325769 17 1 0 0.262106 3.625665 2.002647 18 6 0 2.682186 1.654690 4.576786 19 6 0 3.975000 2.140875 4.299897 20 6 0 4.990294 2.104026 5.255961 21 6 0 4.735423 1.576746 6.523861 22 6 0 3.463411 1.089342 6.824970 23 6 0 2.453239 1.128631 5.860934 24 1 0 1.469774 0.742754 6.119042 25 1 0 3.256803 0.677883 7.809990 26 1 0 5.523883 1.546759 7.271629 27 1 0 5.978875 2.486404 5.013682 28 1 0 4.198579 2.558740 3.319345 29 6 0 -0.343466 -1.249773 0.113629 30 1 0 -1.424377 -1.299340 0.306280 31 1 0 -0.167421 -1.837741 -0.798074 32 1 0 0.163870 -1.749784 0.937664 33 1 0 -0.437795 0.670179 -0.912886 34 1 0 1.055409 1.965219 0.186649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343211 0.000000 3 C 2.624372 1.510558 0.000000 4 H 3.317599 2.095711 1.102988 0.000000 5 C 3.204209 2.617103 1.540984 2.131265 0.000000 6 H 3.154614 2.843211 2.193061 2.537627 1.096625 7 H 4.266507 3.524669 2.173674 2.395873 1.095417 8 H 3.299973 3.019906 2.209471 3.068762 1.095214 9 Si 3.886298 2.818997 1.928320 2.455040 2.875638 10 C 4.119829 3.590050 3.125349 4.028640 3.565308 11 H 5.111020 4.551771 4.087722 4.885622 4.584511 12 H 3.516978 3.268796 3.288387 4.275434 3.847230 13 H 4.391640 4.012658 3.379138 4.336098 3.318277 14 C 4.499210 3.384102 3.129061 3.269443 4.491438 15 H 5.466186 4.418420 4.083270 4.252894 5.321790 16 H 4.877255 3.641680 3.331925 3.098385 4.748353 17 H 4.035702 3.121490 3.369299 3.641172 4.803702 18 C 5.540820 4.416808 3.104774 3.190745 3.483882 19 C 6.185012 4.938518 3.603388 3.230368 4.039922 20 C 7.506661 6.283761 4.893410 4.476501 5.080758 21 C 8.205111 7.074887 5.638143 5.440238 5.594405 22 C 7.749607 6.737410 5.344867 5.425941 5.215608 23 C 6.474589 5.500285 4.192111 4.448319 4.205568 24 H 6.386025 5.577607 4.413700 4.907936 4.344229 25 H 8.527270 7.599580 6.231095 6.406990 5.968926 26 H 9.254568 8.126713 6.674837 6.427388 6.550887 27 H 8.131118 6.872462 5.531015 4.928999 5.758181 28 H 5.849137 4.538528 3.355103 2.705927 4.053584 29 C 1.505091 2.598211 3.384365 4.219301 3.281363 30 H 2.148677 3.292553 4.134682 5.067895 4.096337 31 H 2.152452 3.302332 4.135430 4.806555 3.910550 32 H 2.186632 2.837534 3.105826 3.994332 2.559868 33 H 1.091651 2.061441 3.530265 4.081387 4.269846 34 H 2.051935 1.091856 2.168781 2.346518 3.534081 6 7 8 9 10 6 H 0.000000 7 H 1.770976 0.000000 8 H 1.769905 1.761314 0.000000 9 Si 3.863953 3.077575 3.060306 0.000000 10 C 4.543276 3.949280 3.115037 1.891532 0.000000 11 H 5.598143 4.838510 4.142629 2.510254 1.096392 12 H 4.665651 4.480497 3.353628 2.486210 1.096145 13 H 4.276817 3.623250 2.611751 2.522980 1.095960 14 C 5.314733 4.759286 4.806829 1.895500 3.092256 15 H 6.228909 5.483425 5.527008 2.500203 3.314974 16 H 5.466269 4.913643 5.279404 2.517936 4.056266 17 H 5.514590 5.286587 5.045878 2.513161 3.294146 18 C 4.500688 3.032342 3.769329 1.895767 3.110175 19 C 4.877129 3.413730 4.619392 2.878285 4.428477 20 C 5.858976 4.253665 5.622206 4.192736 5.553983 21 C 6.446355 4.707575 5.909592 4.726324 5.684985 22 C 6.176007 4.440986 5.281299 4.209982 4.742371 23 C 5.250256 3.641787 4.197358 2.902059 3.358285 24 H 5.414051 3.961286 4.062008 3.032010 2.823180 25 H 6.922915 5.202138 5.883534 5.057733 5.269053 26 H 7.348049 5.603520 6.865655 5.813376 6.728621 27 H 6.413234 4.915412 6.422248 5.032526 6.531697 28 H 4.748100 3.579885 4.814770 2.991980 4.787556 29 C 3.059399 4.363064 3.006595 4.635449 4.434519 30 H 4.034077 5.154492 3.603124 5.038852 4.443111 31 H 3.389430 4.952916 3.760770 5.597239 5.519814 32 H 2.388615 3.573931 2.097914 4.333349 4.095313 33 H 4.165887 5.314068 4.386893 4.645529 4.855418 34 H 3.770421 4.304401 4.036057 3.088364 4.089397 11 12 13 14 15 11 H 0.000000 12 H 1.769963 0.000000 13 H 1.770262 1.767890 0.000000 14 C 3.275627 3.316712 4.061083 0.000000 15 H 3.125048 3.658845 4.312210 1.096399 0.000000 16 H 4.300897 4.314048 4.939221 1.096721 1.766958 17 H 3.538063 3.146707 4.324126 1.095976 1.771103 18 C 3.368879 4.052892 3.324693 3.081449 3.271405 19 C 4.708512 5.281901 4.679559 3.583428 3.830903 20 C 5.714988 6.495095 5.668784 4.876086 4.956528 21 C 5.698379 6.728021 5.627016 5.619941 5.537131 22 C 4.662368 5.828621 4.571992 5.324891 5.174318 23 C 3.359205 4.438872 3.270964 4.171043 4.107852 24 H 2.691826 3.911958 2.575769 4.392914 4.270065 25 H 5.070985 6.362513 4.966265 6.211396 5.972069 26 H 6.696391 7.784626 6.620917 6.657733 6.525584 27 H 6.722354 7.424807 6.684948 5.515967 5.633604 28 H 5.174278 5.477666 5.169700 3.335948 3.780537 29 C 5.465243 3.834421 4.357799 5.636320 6.521798 30 H 5.370368 3.666394 4.367027 5.955315 6.733730 31 H 6.559631 4.931360 5.404124 6.550576 7.488142 32 H 5.158634 3.724535 3.789072 5.654088 6.495494 33 H 5.752175 4.109403 5.254831 4.882141 5.832371 34 H 4.901030 3.750822 4.721163 3.003125 4.070571 16 17 18 19 20 16 H 0.000000 17 H 1.770856 0.000000 18 C 3.310418 4.045704 0.000000 19 C 3.359731 4.611674 1.408691 0.000000 20 C 4.606462 5.937609 2.447559 1.395076 0.000000 21 C 5.570669 6.682066 2.830717 2.417126 1.396623 22 C 5.550095 6.319500 2.446276 2.782703 2.413037 23 C 4.564210 5.091426 1.406482 2.403587 2.784607 24 H 5.008133 5.168592 2.163360 3.397086 3.871955 25 H 6.527305 7.168184 3.426069 3.870000 3.400285 26 H 6.557469 7.731126 3.917789 3.403410 2.158282 27 H 5.052434 6.560922 3.427941 2.155085 1.087292 28 H 2.822667 4.285772 2.167466 1.089074 2.141042 29 C 6.126122 5.263555 6.124561 6.904382 8.132684 30 H 6.587843 5.475177 6.620225 7.545683 8.788074 31 H 6.935454 6.154458 7.014732 7.679737 8.876424 32 H 6.160288 5.480812 5.583509 6.400512 7.536174 33 H 5.214889 4.210118 6.390622 6.986331 8.341148 34 H 3.073406 2.585394 4.692135 5.047146 6.418762 21 22 23 24 25 21 C 0.000000 22 C 1.395078 0.000000 23 C 2.418396 1.396910 0.000000 24 H 3.394685 2.143140 1.087532 0.000000 25 H 2.156014 1.087313 2.155854 2.461095 0.000000 26 H 1.087072 2.157377 3.404958 4.290767 2.486851 27 H 2.157381 3.400015 3.871885 4.959247 4.301135 28 H 3.394324 3.871564 3.398691 4.310741 4.958876 29 C 8.653057 8.062622 6.819816 6.582020 8.712736 30 H 9.212672 8.490559 7.196189 6.806942 9.062479 31 H 9.450256 8.936530 7.746588 7.562133 9.599606 32 H 7.947987 7.321747 6.145330 5.896169 7.917617 33 H 9.104354 8.675801 7.379221 7.286432 9.473050 34 H 7.338506 7.115683 5.903501 6.071194 8.038575 26 27 28 29 30 26 H 0.000000 27 H 2.487624 0.000000 28 H 4.289648 2.458753 0.000000 29 C 9.668678 8.828450 6.738810 0.000000 30 H 10.241810 9.555084 7.455265 1.099063 0.000000 31 H 10.438673 9.500089 7.439365 1.099046 1.757673 32 H 8.928384 8.268826 6.365113 1.089236 1.767505 33 H 10.163478 8.921689 6.555487 2.179185 2.517680 34 H 8.386853 6.914651 4.477227 3.506902 4.101341 31 32 33 34 31 H 0.000000 32 H 1.769259 0.000000 33 H 2.525064 3.105279 0.000000 34 H 4.114305 3.893599 2.261806 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1719051 0.3160562 0.3082154 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.7985401570 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000231 0.000160 0.000013 Rot= 1.000000 -0.000039 -0.000023 -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) = -796.936064687 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 -0.001246105 0.000470425 0.001119100 2 6 0.001933674 -0.000516756 -0.001687157 3 6 -0.000212582 -0.001380654 -0.000079621 4 1 -0.000459566 0.001403871 0.000655879 5 6 -0.000011444 0.000013783 -0.000005658 6 1 0.000001638 -0.000003143 0.000002961 7 1 0.000005061 -0.000005175 0.000004256 8 1 0.000004617 -0.000008457 -0.000001806 9 14 0.000005818 0.000010507 -0.000001627 10 6 -0.000005803 -0.000004674 -0.000005514 11 1 -0.000000395 -0.000001330 -0.000000102 12 1 0.000000477 -0.000002611 0.000003266 13 1 0.000004938 -0.000000038 -0.000000563 14 6 -0.000000925 0.000004175 -0.000003679 15 1 -0.000003639 -0.000001433 -0.000000446 16 1 -0.000004753 0.000000554 -0.000000176 17 1 -0.000002733 -0.000007657 0.000000491 18 6 0.000000721 -0.000005761 -0.000005365 19 6 0.000005954 0.000006718 0.000006026 20 6 -0.000004864 0.000004334 -0.000007060 21 6 -0.000001464 0.000000183 0.000002315 22 6 -0.000001786 0.000003202 0.000001530 23 6 -0.000001788 0.000004460 0.000000951 24 1 0.000000310 -0.000001660 -0.000000643 25 1 -0.000001260 0.000001433 -0.000000821 26 1 -0.000000353 0.000006098 -0.000000870 27 1 -0.000001012 0.000004698 -0.000000840 28 1 -0.000001195 0.000000783 -0.000000047 29 6 0.000011386 0.000020244 -0.000000092 30 1 -0.000003687 -0.000007686 -0.000001346 31 1 0.000000973 -0.000004484 0.000000160 32 1 -0.000001536 -0.000003685 0.000003217 33 1 0.000000546 -0.000003062 -0.000001513 34 1 -0.000009223 0.000002798 0.000004792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933674 RMS 0.000376402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254939 RMS 0.000151772 Search for a local minimum. Step number 4 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 4 DE= -3.46D-07 DEPred=-2.98D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.67D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00030 0.00093 0.00108 0.00133 0.00219 Eigenvalues --- 0.00417 0.01213 0.01312 0.01926 0.01997 Eigenvalues --- 0.02080 0.02137 0.02148 0.02241 0.02306 Eigenvalues --- 0.02325 0.02480 0.02557 0.02790 0.02943 Eigenvalues --- 0.03146 0.03378 0.03694 0.04133 0.04986 Eigenvalues --- 0.05183 0.05209 0.05439 0.05482 0.05608 Eigenvalues --- 0.06930 0.06966 0.08544 0.09665 0.11893 Eigenvalues --- 0.12209 0.13113 0.13633 0.13791 0.14681 Eigenvalues --- 0.14752 0.15041 0.15271 0.15588 0.15950 Eigenvalues --- 0.15996 0.16002 0.16010 0.16057 0.16203 Eigenvalues --- 0.16244 0.16373 0.16600 0.16688 0.17380 Eigenvalues --- 0.18457 0.18627 0.19265 0.19808 0.20025 Eigenvalues --- 0.20407 0.21988 0.22006 0.23300 0.28567 Eigenvalues --- 0.30572 0.32987 0.33715 0.33803 0.33886 Eigenvalues --- 0.33954 0.34045 0.34070 0.34096 0.34118 Eigenvalues --- 0.34247 0.34292 0.34453 0.34505 0.34726 Eigenvalues --- 0.34781 0.34974 0.35091 0.35128 0.35132 Eigenvalues --- 0.35152 0.35154 0.41309 0.41385 0.43519 Eigenvalues --- 0.45393 0.45702 0.46007 0.46536 0.62995 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.34344871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29980 -0.35714 0.05734 Iteration 1 RMS(Cart)= 0.00072830 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000008 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 2.53830 0.00000 0.00002 -0.00002 -0.00001 2.53829 R2 2.84421 -0.00001 -0.00001 -0.00003 -0.00004 2.84417 R3 2.06292 0.00000 -0.00001 0.00001 0.00000 2.06292 R4 2.85454 0.00001 0.00002 0.00003 0.00005 2.85459 R5 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R6 2.08434 0.00000 0.00000 -0.00001 -0.00001 2.08434 R7 2.91204 0.00000 0.00002 -0.00004 -0.00002 2.91202 R8 3.64400 -0.00001 -0.00002 -0.00002 -0.00004 3.64395 R9 2.07232 0.00000 -0.00001 0.00001 0.00000 2.07232 R10 2.07004 0.00001 0.00001 0.00001 0.00002 2.07006 R11 2.06965 0.00000 -0.00001 0.00000 0.00000 2.06965 R12 3.57448 0.00000 0.00001 0.00000 0.00001 3.57449 R13 3.58198 0.00000 0.00000 -0.00001 -0.00001 3.58197 R14 3.58248 0.00000 0.00000 -0.00001 -0.00001 3.58247 R15 2.07188 0.00000 -0.00001 0.00001 0.00000 2.07188 R16 2.07141 0.00000 0.00000 0.00000 -0.00001 2.07141 R17 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R18 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R19 2.07250 0.00000 0.00000 -0.00001 -0.00001 2.07250 R20 2.07109 0.00000 0.00000 -0.00001 0.00000 2.07109 R21 2.66204 0.00000 0.00000 0.00001 0.00001 2.66205 R22 2.65787 0.00000 0.00001 -0.00001 0.00000 2.65787 R23 2.63631 -0.00001 0.00000 -0.00002 -0.00002 2.63629 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R25 2.63923 0.00000 0.00000 0.00001 0.00001 2.63924 R26 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63978 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07693 0.00001 0.00000 0.00000 0.00001 2.07693 R33 2.07690 0.00000 0.00001 0.00001 0.00002 2.07691 R34 2.05836 0.00000 -0.00001 0.00001 0.00001 2.05836 A1 2.29577 0.00001 0.00001 0.00001 0.00003 2.29580 A2 2.01249 0.00000 0.00002 -0.00002 -0.00001 2.01248 A3 1.97483 0.00000 -0.00003 0.00001 -0.00002 1.97481 A4 2.33273 0.00000 0.00001 -0.00005 -0.00004 2.33269 A5 1.99754 0.00001 -0.00002 0.00002 0.00000 1.99754 A6 1.95280 0.00000 0.00001 0.00003 0.00004 1.95284 A7 1.84230 -0.00001 -0.00008 -0.00005 -0.00013 1.84216 A8 2.06124 0.00012 -0.00005 -0.00001 -0.00006 2.06118 A9 1.91148 -0.00015 0.00008 -0.00003 0.00004 1.91152 A10 1.85436 0.00042 0.00002 0.00011 0.00013 1.85449 A11 1.83047 -0.00046 -0.00006 -0.00007 -0.00012 1.83034 A12 1.94570 0.00003 0.00007 0.00005 0.00011 1.94582 A13 1.94401 0.00000 0.00000 0.00000 0.00000 1.94401 A14 1.91848 0.00001 -0.00001 0.00006 0.00006 1.91854 A15 1.96861 0.00001 0.00007 -0.00002 0.00005 1.96866 A16 1.88120 0.00000 0.00001 -0.00002 -0.00001 1.88119 A17 1.87980 -0.00001 -0.00004 -0.00003 -0.00007 1.87972 A18 1.86806 -0.00001 -0.00003 0.00000 -0.00004 1.86802 A19 1.91643 0.00000 -0.00001 -0.00001 -0.00003 1.91640 A20 1.91687 0.00000 -0.00003 0.00001 -0.00002 1.91685 A21 1.89475 0.00000 -0.00001 -0.00001 -0.00002 1.89473 A22 1.91078 0.00000 -0.00004 0.00002 -0.00002 1.91076 A23 1.92706 0.00000 0.00001 -0.00005 -0.00004 1.92702 A24 1.89780 0.00000 0.00009 0.00004 0.00013 1.89793 A25 1.94637 0.00000 -0.00002 0.00004 0.00003 1.94640 A26 1.91564 0.00000 -0.00003 0.00007 0.00004 1.91568 A27 1.96344 -0.00001 0.00001 -0.00010 -0.00008 1.96335 A28 1.87901 0.00000 0.00001 -0.00001 0.00000 1.87901 A29 1.87971 0.00000 0.00000 0.00000 0.00000 1.87971 A30 1.87635 0.00000 0.00002 0.00000 0.00002 1.87637 A31 1.92869 0.00000 0.00004 -0.00002 0.00001 1.92870 A32 1.95134 0.00000 0.00003 0.00004 0.00007 1.95141 A33 1.94582 -0.00001 -0.00010 -0.00004 -0.00013 1.94569 A34 1.87365 0.00000 0.00001 0.00001 0.00002 1.87367 A35 1.88098 0.00000 0.00003 -0.00001 0.00002 1.88100 A36 1.88019 0.00000 -0.00001 0.00003 0.00002 1.88021 A37 2.10211 0.00001 0.00004 0.00001 0.00006 2.10217 A38 2.13460 -0.00001 -0.00004 -0.00002 -0.00006 2.13454 A39 2.04647 0.00000 -0.00001 0.00001 0.00000 2.04647 A40 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A41 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 A43 2.09360 0.00000 0.00001 0.00000 0.00000 2.09360 A44 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A45 2.09553 0.00000 0.00000 0.00001 0.00000 2.09554 A46 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A47 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09730 A48 2.09811 0.00000 0.00000 0.00001 0.00001 2.09813 A49 2.09506 0.00000 0.00000 0.00000 -0.00001 2.09505 A50 2.09554 0.00000 0.00000 0.00002 0.00002 2.09556 A51 2.09258 0.00000 0.00001 -0.00002 -0.00001 2.09257 A52 2.12105 0.00000 0.00001 0.00000 0.00000 2.12105 A53 2.09048 0.00000 -0.00002 0.00002 0.00000 2.09048 A54 2.07166 0.00000 0.00001 -0.00002 -0.00001 2.07165 A55 1.92374 0.00000 -0.00006 0.00000 -0.00006 1.92368 A56 1.92899 0.00000 0.00009 0.00000 0.00009 1.92908 A57 1.98835 0.00000 -0.00001 0.00005 0.00003 1.98838 A58 1.85336 0.00000 -0.00001 -0.00004 -0.00005 1.85331 A59 1.88049 0.00000 -0.00005 0.00001 -0.00004 1.88045 A60 1.88324 0.00000 0.00003 -0.00002 0.00001 1.88325 D1 0.02987 -0.00032 0.00041 -0.00005 0.00036 0.03023 D2 -3.12927 0.00033 0.00026 0.00003 0.00029 -3.12898 D3 -3.12755 -0.00032 0.00021 0.00009 0.00030 -3.12725 D4 -0.00351 0.00033 0.00006 0.00017 0.00023 -0.00328 D5 2.10839 0.00000 0.00115 0.00068 0.00183 2.11022 D6 -2.13145 0.00000 0.00116 0.00063 0.00179 -2.12966 D7 -0.00778 0.00000 0.00126 0.00064 0.00190 -0.00588 D8 -1.01764 0.00000 0.00134 0.00054 0.00189 -1.01576 D9 1.02571 0.00000 0.00136 0.00049 0.00185 1.02756 D10 -3.13381 0.00000 0.00145 0.00050 0.00196 -3.13185 D11 2.35619 0.00125 0.00000 0.00000 0.00000 2.35619 D12 0.28717 0.00065 0.00006 -0.00009 -0.00003 0.28714 D13 -1.96482 0.00065 -0.00007 -0.00012 -0.00019 -1.96501 D14 -0.76818 0.00062 0.00015 -0.00008 0.00007 -0.76811 D15 -2.83720 0.00002 0.00021 -0.00017 0.00004 -2.83716 D16 1.19400 0.00002 0.00008 -0.00020 -0.00012 1.19388 D17 0.86303 0.00015 -0.00037 0.00007 -0.00031 0.86272 D18 2.94684 0.00015 -0.00037 0.00009 -0.00028 2.94656 D19 -1.25321 0.00015 -0.00037 0.00012 -0.00025 -1.25346 D20 -1.19962 -0.00022 -0.00026 0.00006 -0.00020 -1.19982 D21 0.88419 -0.00022 -0.00026 0.00008 -0.00017 0.88402 D22 2.96732 -0.00022 -0.00026 0.00011 -0.00014 2.96718 D23 3.09897 0.00007 -0.00024 0.00006 -0.00018 3.09879 D24 -1.10040 0.00007 -0.00024 0.00008 -0.00015 -1.10056 D25 0.98274 0.00007 -0.00024 0.00011 -0.00013 0.98261 D26 1.21724 0.00012 0.00036 0.00005 0.00041 1.21765 D27 -0.88480 0.00012 0.00044 0.00003 0.00046 -0.88434 D28 -2.95769 0.00012 0.00035 -0.00002 0.00033 -2.95736 D29 -3.09606 -0.00019 0.00027 -0.00006 0.00022 -3.09584 D30 1.08508 -0.00018 0.00035 -0.00008 0.00027 1.08536 D31 -0.98781 -0.00019 0.00027 -0.00013 0.00014 -0.98767 D32 -1.09661 0.00007 0.00030 0.00005 0.00035 -1.09626 D33 3.08453 0.00007 0.00038 0.00003 0.00041 3.08494 D34 1.01164 0.00006 0.00030 -0.00002 0.00027 1.01191 D35 -3.07458 0.00000 -0.00006 0.00020 0.00014 -3.07444 D36 -0.99385 0.00000 -0.00007 0.00026 0.00018 -0.99367 D37 1.09446 0.00000 -0.00006 0.00024 0.00018 1.09464 D38 -0.96884 0.00000 -0.00013 0.00022 0.00009 -0.96876 D39 1.11188 0.00000 -0.00014 0.00027 0.00013 1.11201 D40 -3.08299 0.00000 -0.00013 0.00026 0.00012 -3.08287 D41 1.11998 0.00000 -0.00004 0.00024 0.00020 1.12019 D42 -3.08248 0.00000 -0.00006 0.00030 0.00025 -3.08223 D43 -0.99417 0.00000 -0.00004 0.00029 0.00024 -0.99392 D44 -3.09442 0.00000 0.00016 -0.00015 0.00001 -3.09441 D45 -1.00858 0.00000 0.00022 -0.00013 0.00009 -1.00849 D46 1.09731 0.00000 0.00016 -0.00010 0.00006 1.09738 D47 1.08330 0.00000 0.00022 -0.00015 0.00007 1.08337 D48 -3.11404 0.00000 0.00028 -0.00014 0.00014 -3.11390 D49 -1.00815 0.00000 0.00022 -0.00010 0.00012 -1.00803 D50 -1.02341 0.00000 0.00018 -0.00013 0.00006 -1.02336 D51 1.06243 0.00000 0.00024 -0.00011 0.00013 1.06256 D52 -3.11486 0.00000 0.00019 -0.00008 0.00011 -3.11475 D53 1.04670 0.00000 -0.00003 -0.00041 -0.00044 1.04627 D54 -2.09713 0.00000 -0.00004 -0.00048 -0.00052 -2.09765 D55 -3.13481 0.00000 -0.00005 -0.00046 -0.00051 -3.13532 D56 0.00454 0.00000 -0.00006 -0.00053 -0.00059 0.00395 D57 -1.03817 0.00000 -0.00004 -0.00044 -0.00048 -1.03865 D58 2.10118 0.00000 -0.00005 -0.00051 -0.00056 2.10062 D59 3.13996 0.00000 -0.00009 0.00006 -0.00004 3.13992 D60 -0.00064 0.00000 -0.00002 -0.00008 -0.00011 -0.00074 D61 0.00050 0.00000 -0.00008 0.00012 0.00004 0.00054 D62 -3.14010 0.00000 -0.00001 -0.00002 -0.00003 -3.14012 D63 -3.13844 0.00000 0.00007 -0.00002 0.00005 -3.13839 D64 0.00133 0.00000 0.00003 0.00008 0.00011 0.00144 D65 0.00098 0.00000 0.00006 -0.00009 -0.00003 0.00095 D66 3.14074 0.00000 0.00002 0.00001 0.00003 3.14078 D67 -0.00108 0.00000 -0.00001 -0.00001 -0.00002 -0.00110 D68 3.14131 0.00000 0.00005 -0.00009 -0.00004 3.14127 D69 3.13953 0.00000 -0.00008 0.00013 0.00005 3.13958 D70 -0.00127 0.00000 -0.00001 0.00005 0.00003 -0.00124 D71 0.00018 0.00000 0.00013 -0.00015 -0.00002 0.00016 D72 -3.14109 0.00000 0.00004 -0.00003 0.00001 -3.14108 D73 3.14098 0.00000 0.00006 -0.00007 0.00000 3.14097 D74 -0.00029 0.00000 -0.00003 0.00006 0.00003 -0.00026 D75 0.00127 0.00000 -0.00015 0.00019 0.00004 0.00130 D76 -3.14087 0.00000 -0.00006 0.00005 -0.00002 -3.14089 D77 -3.14065 0.00000 -0.00006 0.00006 0.00000 -3.14064 D78 0.00040 0.00000 0.00003 -0.00008 -0.00005 0.00035 D79 -0.00187 0.00000 0.00006 -0.00007 -0.00001 -0.00189 D80 3.14153 0.00000 0.00009 -0.00016 -0.00007 3.14145 D81 3.14026 0.00000 -0.00003 0.00007 0.00004 3.14030 D82 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004827 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-2.761093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084097 0.179320 -0.089473 2 6 0 0.970167 0.945709 0.567590 3 6 0 1.905710 0.697348 1.727306 4 1 0 2.868333 1.147814 1.432333 5 6 0 2.212745 -0.762846 2.112225 6 1 0 2.500365 -1.355447 1.235479 7 1 0 3.044264 -0.794146 2.824655 8 1 0 1.363213 -1.263721 2.588575 9 14 0 1.326315 1.723297 3.253759 10 6 0 -0.290529 1.010408 3.928680 11 1 0 -0.681613 1.613824 4.756338 12 1 0 -1.049347 0.999294 3.137733 13 1 0 -0.176571 -0.017728 4.290723 14 6 0 1.058313 3.530709 2.749434 15 1 0 0.774813 4.134307 3.619712 16 1 0 1.967277 3.974509 2.325622 17 1 0 0.261480 3.625121 2.002907 18 6 0 2.682298 1.654690 4.576828 19 6 0 3.975215 2.140491 4.299728 20 6 0 4.990534 2.103722 5.255755 21 6 0 4.735589 1.576935 6.523850 22 6 0 3.463465 1.089962 6.825190 23 6 0 2.453271 1.129152 5.861176 24 1 0 1.469737 0.743556 6.119445 25 1 0 3.256789 0.678873 7.810350 26 1 0 5.524078 1.547030 7.271589 27 1 0 5.979201 2.485765 5.013295 28 1 0 4.198869 2.557924 3.319011 29 6 0 -0.343527 -1.249401 0.113322 30 1 0 -1.424844 -1.298870 0.303725 31 1 0 -0.165596 -1.837964 -0.797641 32 1 0 0.162043 -1.748909 0.938752 33 1 0 -0.437207 0.670484 -0.913310 34 1 0 1.055640 1.965434 0.186798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343208 0.000000 3 C 2.624370 1.510584 0.000000 4 H 3.317506 2.095629 1.102983 0.000000 5 C 3.204106 2.617070 1.540973 2.131353 0.000000 6 H 3.154261 2.843045 2.193052 2.537808 1.096624 7 H 4.266423 3.524672 2.173714 2.395979 1.095426 8 H 3.300068 3.020008 2.209497 3.068841 1.095213 9 Si 3.886409 2.819040 1.928296 2.454912 2.875719 10 C 4.120268 3.590330 3.125303 4.028528 3.565154 11 H 5.111360 4.551963 4.087689 4.885519 4.584452 12 H 3.517373 3.269089 3.288287 4.275355 3.846823 13 H 4.392368 4.013096 3.379102 4.335933 3.318114 14 C 4.498922 3.383849 3.129019 3.269421 4.491476 15 H 5.465992 4.418231 4.083236 4.252834 5.321867 16 H 4.876732 3.641227 3.331900 3.098399 4.748507 17 H 4.035228 3.121157 3.369169 3.641193 4.803503 18 C 5.540915 4.416790 3.104734 3.190515 3.484140 19 C 6.184827 4.938286 3.603174 3.229945 4.039905 20 C 7.506525 6.283568 4.893258 4.476165 5.080856 21 C 8.205227 7.074877 5.638149 5.440068 5.594796 22 C 7.749966 6.737574 5.345014 5.425904 5.216248 23 C 6.474983 5.500482 4.192274 4.448289 4.206203 24 H 6.386629 5.577950 4.413965 4.908005 4.345011 25 H 8.527762 7.599829 6.231306 6.407019 5.969690 26 H 9.254689 8.126702 6.674850 6.427228 6.551296 27 H 8.130817 6.872152 5.530776 4.928580 5.758113 28 H 5.848665 4.538069 3.354676 2.705234 4.053213 29 C 1.505069 2.598204 3.384353 4.219298 3.281292 30 H 2.148616 3.292999 4.135705 5.068667 4.097566 31 H 2.152506 3.301916 4.134425 4.805453 3.908926 32 H 2.186638 2.837568 3.105859 3.994825 2.560223 33 H 1.091653 2.061435 3.530274 4.081235 4.269724 34 H 2.051933 1.091855 2.168831 2.346427 3.534073 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 H 1.769858 1.761297 0.000000 9 Si 3.864002 3.077823 3.060409 0.000000 10 C 4.543093 3.949193 3.114869 1.891537 0.000000 11 H 5.598036 4.838582 4.142557 2.510280 1.096392 12 H 4.665172 4.480189 3.353096 2.486244 1.096141 13 H 4.276680 3.622976 2.611654 2.522920 1.095958 14 C 5.314705 4.759624 4.806807 1.895496 3.092234 15 H 6.228924 5.483810 5.527039 2.500209 3.314990 16 H 5.466354 4.914163 5.279497 2.517981 4.056276 17 H 5.514310 5.286688 5.045553 2.513054 3.293940 18 C 4.500960 3.032808 3.769650 1.895762 3.110128 19 C 4.877129 3.413883 4.619443 2.878329 4.428469 20 C 5.859130 4.253922 5.622364 4.192757 5.553926 21 C 6.446856 4.708147 5.910045 4.726317 5.684867 22 C 6.176768 4.441833 5.282026 4.209946 4.742212 23 C 5.250954 3.642637 4.198093 2.902011 3.358136 24 H 5.414899 3.962234 4.062948 3.031933 2.822976 25 H 6.923839 5.203086 5.884406 5.057675 5.268846 26 H 7.348594 5.604088 6.866130 5.813368 6.728496 27 H 6.413197 4.915467 6.422247 5.032561 6.531660 28 H 4.747683 3.579647 4.814505 2.992061 4.787609 29 C 3.059119 4.362993 3.006667 4.635477 4.434693 30 H 4.034679 5.155847 3.604863 5.040343 4.445192 31 H 3.387292 4.951140 3.759451 5.596625 5.519687 32 H 2.389688 3.574269 2.097649 4.332551 4.093693 33 H 4.165456 5.313959 4.387010 4.645738 4.856123 34 H 3.770307 4.304439 4.036159 3.088389 4.089735 11 12 13 14 15 11 H 0.000000 12 H 1.769960 0.000000 13 H 1.770262 1.767896 0.000000 14 C 3.275585 3.316786 4.061024 0.000000 15 H 3.125049 3.658985 4.312167 1.096397 0.000000 16 H 4.300910 4.314099 4.939196 1.096718 1.766967 17 H 3.537814 3.146596 4.323926 1.095974 1.771113 18 C 3.368946 4.052865 3.324450 3.081582 3.271555 19 C 4.708707 5.281930 4.679243 3.583913 3.831488 20 C 5.715127 6.495070 5.668405 4.876504 4.957037 21 C 5.698380 6.727922 5.626644 5.620125 5.537320 22 C 4.662216 5.828467 4.571692 5.324828 5.174164 23 C 3.359029 4.438731 3.270738 4.170890 4.107595 24 H 2.691419 3.911750 2.575676 4.392546 4.269517 25 H 5.070713 6.362297 4.965983 6.211210 5.971740 26 H 6.696384 7.784516 6.620531 6.657922 6.525774 27 H 6.722556 7.424810 6.684543 5.516530 5.634307 28 H 5.174587 5.477770 5.169399 3.336738 3.781477 29 C 5.465341 3.834302 4.358390 5.635929 6.521485 30 H 5.372331 3.667990 4.369858 5.955870 6.734514 31 H 6.559558 4.931351 5.404149 6.549988 7.487683 32 H 5.156907 3.722311 3.787790 5.652984 6.494249 33 H 5.752784 4.110204 5.255808 4.881921 5.832268 34 H 4.901263 3.751322 4.721597 3.002865 4.070353 16 17 18 19 20 16 H 0.000000 17 H 1.770864 0.000000 18 C 3.310702 4.045742 0.000000 19 C 3.360436 4.612087 1.408695 0.000000 20 C 4.607125 5.937982 2.447555 1.395067 0.000000 21 C 5.571089 6.682189 2.830714 2.417123 1.396628 22 C 5.550252 6.319348 2.446277 2.782707 2.413043 23 C 4.564251 5.091174 1.406482 2.403589 2.784605 24 H 5.007963 5.168093 2.163362 3.397090 3.871954 25 H 6.527350 7.167890 3.426064 3.870004 3.400298 26 H 6.557902 7.731262 3.917785 3.403400 2.158278 27 H 5.053264 6.561471 3.427938 2.155076 1.087293 28 H 2.823746 4.286499 2.167470 1.089072 2.141030 29 C 6.125629 5.262844 6.124725 6.904266 8.132666 30 H 6.588101 5.475089 6.622050 7.547044 8.789613 31 H 6.934606 6.153923 7.013847 7.678384 8.875030 32 H 6.159528 5.479280 5.583169 6.400302 7.536153 33 H 5.214288 4.209794 6.390742 6.986140 8.340977 34 H 3.072789 2.585247 4.692009 5.046856 6.418476 21 22 23 24 25 21 C 0.000000 22 C 1.395079 0.000000 23 C 2.418392 1.396908 0.000000 24 H 3.394680 2.143135 1.087532 0.000000 25 H 2.156025 1.087312 2.155845 2.461077 0.000000 26 H 1.087071 2.157385 3.404959 4.290768 2.486878 27 H 2.157388 3.400023 3.871884 4.959247 4.301151 28 H 3.394319 3.871567 3.398692 4.310746 4.958878 29 C 8.653350 8.063187 6.820368 6.582804 8.713481 30 H 9.214724 8.493032 7.198634 6.809750 9.065239 31 H 9.449200 8.935905 7.746101 7.562052 9.599202 32 H 7.948074 7.321799 6.145179 5.895933 7.917729 33 H 9.104439 8.676150 7.379627 7.287071 9.473537 34 H 7.338337 7.115640 5.903500 6.071307 8.038585 26 27 28 29 30 26 H 0.000000 27 H 2.487620 0.000000 28 H 4.289634 2.458736 0.000000 29 C 9.669002 8.828255 6.738363 0.000000 30 H 10.243914 9.556327 7.456069 1.099066 0.000000 31 H 10.437578 9.498428 7.437689 1.099054 1.757651 32 H 8.928575 8.268838 6.364779 1.089240 1.767485 33 H 10.163553 8.921332 6.555011 2.179153 2.516934 34 H 8.386672 6.914280 4.476795 3.506884 4.101482 31 32 33 34 31 H 0.000000 32 H 1.769276 0.000000 33 H 2.525760 3.105269 0.000000 34 H 4.114168 3.893622 2.261796 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1719644 0.3160404 0.3082082 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.7944807056 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000007 0.000052 0.000071 Rot= 1.000000 -0.000004 -0.000006 -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) = -796.936064717 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 -0.001253502 0.000484704 0.001118093 2 6 0.001933667 -0.000522886 -0.001676907 3 6 -0.000230620 -0.001361271 -0.000092825 4 1 -0.000448450 0.001389897 0.000656614 5 6 -0.000000346 0.000006211 -0.000002102 6 1 0.000003066 -0.000000804 0.000000393 7 1 0.000002098 -0.000000250 0.000000523 8 1 0.000002403 -0.000001042 0.000000534 9 14 -0.000000900 0.000000354 0.000000697 10 6 -0.000000819 -0.000003040 -0.000001735 11 1 -0.000000902 -0.000001743 -0.000000306 12 1 -0.000000388 -0.000002274 0.000000783 13 1 0.000001514 -0.000001194 0.000000033 14 6 -0.000000679 -0.000000245 -0.000001676 15 1 -0.000003740 -0.000000653 -0.000000486 16 1 -0.000003425 0.000000036 -0.000000273 17 1 -0.000003252 -0.000002413 -0.000000444 18 6 0.000000221 0.000001390 -0.000001629 19 6 -0.000000676 0.000001595 0.000000000 20 6 -0.000001199 0.000002461 -0.000000197 21 6 -0.000002017 0.000005116 0.000001516 22 6 0.000001989 0.000000966 0.000000120 23 6 -0.000001639 0.000001267 -0.000000876 24 1 0.000000573 0.000000822 -0.000000074 25 1 0.000000159 0.000002623 0.000000104 26 1 -0.000000543 0.000004621 0.000000050 27 1 -0.000001647 0.000004440 0.000000209 28 1 -0.000002412 0.000002818 -0.000000335 29 6 0.000003781 0.000002988 0.000000375 30 1 0.000001795 -0.000004408 -0.000000188 31 1 0.000002653 -0.000004035 0.000000070 32 1 0.000002732 -0.000002574 -0.000000287 33 1 0.000000579 -0.000002529 -0.000000334 34 1 -0.000000074 -0.000000950 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933667 RMS 0.000375214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248550 RMS 0.000150963 Search for a local minimum. Step number 5 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 4 5 DE= -3.04D-08 DEPred=-2.76D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.00D-03 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00030 0.00095 0.00108 0.00133 0.00218 Eigenvalues --- 0.00406 0.01203 0.01313 0.01947 0.01998 Eigenvalues --- 0.02080 0.02137 0.02148 0.02241 0.02311 Eigenvalues --- 0.02341 0.02464 0.02524 0.02783 0.02942 Eigenvalues --- 0.03170 0.03394 0.03721 0.04101 0.04963 Eigenvalues --- 0.05185 0.05210 0.05337 0.05458 0.05607 Eigenvalues --- 0.06935 0.06942 0.08520 0.09608 0.11856 Eigenvalues --- 0.12132 0.13072 0.13580 0.13798 0.14674 Eigenvalues --- 0.14748 0.15035 0.15220 0.15573 0.15945 Eigenvalues --- 0.15996 0.16000 0.16006 0.16056 0.16158 Eigenvalues --- 0.16240 0.16395 0.16525 0.16680 0.17397 Eigenvalues --- 0.18473 0.18616 0.19178 0.19803 0.20028 Eigenvalues --- 0.20407 0.21991 0.22005 0.23307 0.28776 Eigenvalues --- 0.30563 0.32747 0.33699 0.33804 0.33882 Eigenvalues --- 0.33957 0.34034 0.34072 0.34096 0.34118 Eigenvalues --- 0.34248 0.34294 0.34454 0.34511 0.34731 Eigenvalues --- 0.34786 0.34967 0.35092 0.35127 0.35133 Eigenvalues --- 0.35154 0.35157 0.41311 0.41386 0.43523 Eigenvalues --- 0.45420 0.45686 0.46013 0.46542 0.63069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.26964045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02996 -0.01504 -0.02371 0.00878 Iteration 1 RMS(Cart)= 0.00009129 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 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 2.53829 0.00000 0.00000 0.00000 0.00000 2.53830 R2 2.84417 0.00000 0.00000 -0.00001 -0.00001 2.84416 R3 2.06292 0.00000 0.00000 0.00000 0.00000 2.06293 R4 2.85459 0.00000 0.00000 0.00001 0.00001 2.85460 R5 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R6 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 R7 2.91202 0.00000 0.00000 -0.00001 -0.00002 2.91200 R8 3.64395 0.00000 0.00000 -0.00001 -0.00001 3.64395 R9 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R10 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R11 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R12 3.57449 0.00000 0.00000 0.00000 0.00000 3.57449 R13 3.58197 0.00000 0.00000 0.00000 0.00000 3.58197 R14 3.58247 0.00000 0.00000 0.00000 0.00000 3.58247 R15 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R16 2.07141 0.00000 0.00000 0.00000 0.00000 2.07140 R17 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R18 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R19 2.07250 0.00000 0.00000 0.00000 0.00000 2.07249 R20 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07693 0.00000 0.00000 0.00000 0.00000 2.07694 R33 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 R34 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 A1 2.29580 0.00000 0.00001 0.00001 0.00001 2.29581 A2 2.01248 0.00000 0.00000 -0.00001 -0.00001 2.01248 A3 1.97481 0.00000 -0.00001 0.00000 0.00000 1.97480 A4 2.33269 0.00000 0.00001 0.00000 0.00001 2.33269 A5 1.99754 0.00001 0.00000 0.00001 0.00000 1.99755 A6 1.95284 0.00000 0.00000 -0.00001 -0.00001 1.95284 A7 1.84216 -0.00001 -0.00001 -0.00002 -0.00002 1.84214 A8 2.06118 0.00012 0.00000 -0.00002 -0.00001 2.06117 A9 1.91152 -0.00015 0.00000 0.00001 0.00001 1.91153 A10 1.85449 0.00041 0.00002 0.00000 0.00002 1.85451 A11 1.83034 -0.00045 -0.00002 0.00000 -0.00002 1.83032 A12 1.94582 0.00002 0.00001 0.00002 0.00002 1.94584 A13 1.94401 0.00000 0.00000 0.00000 0.00000 1.94402 A14 1.91854 0.00000 0.00000 0.00001 0.00002 1.91855 A15 1.96866 0.00000 0.00000 0.00000 0.00000 1.96866 A16 1.88119 0.00000 0.00000 -0.00001 -0.00001 1.88118 A17 1.87972 0.00000 0.00000 0.00000 -0.00001 1.87972 A18 1.86802 0.00000 0.00000 0.00000 -0.00001 1.86801 A19 1.91640 0.00000 0.00001 0.00000 0.00001 1.91641 A20 1.91685 0.00000 0.00000 0.00000 -0.00001 1.91684 A21 1.89473 0.00000 0.00000 -0.00001 -0.00002 1.89471 A22 1.91076 0.00000 -0.00001 0.00000 -0.00001 1.91075 A23 1.92702 0.00000 0.00000 0.00001 0.00000 1.92702 A24 1.89793 0.00000 0.00001 0.00001 0.00002 1.89795 A25 1.94640 0.00000 0.00000 0.00000 -0.00001 1.94639 A26 1.91568 0.00000 0.00000 0.00001 0.00001 1.91569 A27 1.96335 0.00000 0.00000 -0.00001 -0.00001 1.96334 A28 1.87901 0.00000 0.00000 -0.00001 -0.00001 1.87901 A29 1.87971 0.00000 0.00000 0.00000 0.00000 1.87971 A30 1.87637 0.00000 0.00001 0.00000 0.00001 1.87637 A31 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A32 1.95141 0.00000 0.00000 0.00001 0.00001 1.95142 A33 1.94569 0.00000 -0.00001 -0.00001 -0.00002 1.94567 A34 1.87367 0.00000 0.00000 0.00000 0.00000 1.87368 A35 1.88100 0.00000 0.00000 -0.00001 0.00000 1.88100 A36 1.88021 0.00000 0.00000 0.00000 0.00001 1.88022 A37 2.10217 0.00000 0.00001 0.00000 0.00000 2.10218 A38 2.13454 0.00000 -0.00001 0.00000 0.00000 2.13454 A39 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 A40 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A41 2.09186 0.00000 0.00000 -0.00001 0.00000 2.09185 A42 2.06889 0.00000 0.00000 0.00001 0.00000 2.06889 A43 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A44 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A45 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A54 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 A55 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A56 1.92908 0.00000 0.00000 0.00000 0.00001 1.92909 A57 1.98838 0.00000 0.00000 0.00001 0.00001 1.98839 A58 1.85331 0.00000 0.00000 -0.00001 -0.00001 1.85330 A59 1.88045 0.00000 0.00000 0.00000 0.00000 1.88045 A60 1.88325 0.00000 0.00000 -0.00001 -0.00001 1.88324 D1 0.03023 -0.00032 -0.00001 0.00000 -0.00001 0.03023 D2 -3.12898 0.00032 0.00001 -0.00002 0.00000 -3.12898 D3 -3.12725 -0.00032 -0.00001 0.00001 0.00000 -3.12724 D4 -0.00328 0.00032 0.00002 -0.00001 0.00001 -0.00327 D5 2.11022 0.00000 0.00008 -0.00005 0.00004 2.11025 D6 -2.12966 0.00000 0.00008 -0.00005 0.00003 -2.12962 D7 -0.00588 0.00000 0.00009 -0.00006 0.00003 -0.00585 D8 -1.01576 0.00000 0.00008 -0.00006 0.00003 -1.01573 D9 1.02756 0.00000 0.00008 -0.00006 0.00002 1.02758 D10 -3.13185 0.00000 0.00009 -0.00006 0.00002 -3.13183 D11 2.35619 0.00125 0.00000 0.00000 0.00000 2.35620 D12 0.28714 0.00065 -0.00002 0.00002 0.00000 0.28714 D13 -1.96501 0.00066 -0.00003 0.00000 -0.00003 -1.96503 D14 -0.76811 0.00062 -0.00002 0.00002 0.00000 -0.76811 D15 -2.83716 0.00002 -0.00004 0.00003 0.00000 -2.83716 D16 1.19388 0.00002 -0.00005 0.00001 -0.00003 1.19384 D17 0.86272 0.00015 0.00001 0.00000 0.00001 0.86273 D18 2.94656 0.00015 0.00001 -0.00001 0.00001 2.94657 D19 -1.25346 0.00015 0.00001 0.00000 0.00001 -1.25345 D20 -1.19982 -0.00022 0.00001 0.00002 0.00003 -1.19979 D21 0.88402 -0.00022 0.00001 0.00002 0.00003 0.88405 D22 2.96718 -0.00022 0.00001 0.00003 0.00004 2.96722 D23 3.09879 0.00007 0.00002 0.00001 0.00003 3.09882 D24 -1.10056 0.00007 0.00002 0.00001 0.00003 -1.10052 D25 0.98261 0.00007 0.00002 0.00001 0.00004 0.98264 D26 1.21765 0.00012 0.00003 0.00002 0.00005 1.21770 D27 -0.88434 0.00012 0.00003 0.00002 0.00005 -0.88428 D28 -2.95736 0.00012 0.00003 0.00002 0.00005 -2.95732 D29 -3.09584 -0.00018 0.00001 0.00001 0.00001 -3.09583 D30 1.08536 -0.00018 0.00001 0.00001 0.00002 1.08538 D31 -0.98767 -0.00018 0.00001 0.00001 0.00001 -0.98766 D32 -1.09626 0.00006 0.00002 0.00002 0.00004 -1.09622 D33 3.08494 0.00006 0.00002 0.00002 0.00004 3.08498 D34 1.01191 0.00006 0.00002 0.00002 0.00004 1.01195 D35 -3.07444 0.00000 -0.00002 -0.00001 -0.00002 -3.07446 D36 -0.99367 0.00000 -0.00002 -0.00001 -0.00003 -0.99370 D37 1.09464 0.00000 -0.00002 0.00000 -0.00002 1.09462 D38 -0.96876 0.00000 -0.00002 -0.00001 -0.00003 -0.96879 D39 1.11201 0.00000 -0.00003 -0.00001 -0.00004 1.11197 D40 -3.08287 0.00000 -0.00002 -0.00001 -0.00003 -3.08289 D41 1.12019 0.00000 -0.00002 0.00000 -0.00001 1.12017 D42 -3.08223 0.00000 -0.00002 0.00000 -0.00002 -3.08225 D43 -0.99392 0.00000 -0.00001 0.00001 0.00000 -0.99393 D44 -3.09441 0.00000 0.00004 -0.00004 0.00000 -3.09441 D45 -1.00849 0.00000 0.00004 -0.00003 0.00001 -1.00848 D46 1.09738 0.00000 0.00004 -0.00003 0.00001 1.09739 D47 1.08337 0.00000 0.00004 -0.00004 0.00000 1.08336 D48 -3.11390 0.00000 0.00004 -0.00004 0.00001 -3.11389 D49 -1.00803 0.00000 0.00004 -0.00003 0.00001 -1.00802 D50 -1.02336 0.00000 0.00004 -0.00005 -0.00002 -1.02337 D51 1.06256 0.00000 0.00004 -0.00005 0.00000 1.06256 D52 -3.11475 0.00000 0.00004 -0.00004 0.00000 -3.11475 D53 1.04627 0.00000 -0.00007 -0.00003 -0.00010 1.04616 D54 -2.09765 0.00000 -0.00008 -0.00002 -0.00010 -2.09776 D55 -3.13532 0.00000 -0.00007 -0.00003 -0.00010 -3.13542 D56 0.00395 0.00000 -0.00008 -0.00002 -0.00010 0.00385 D57 -1.03865 0.00000 -0.00007 -0.00002 -0.00009 -1.03874 D58 2.10062 0.00000 -0.00008 -0.00001 -0.00009 2.10053 D59 3.13992 0.00000 -0.00001 0.00000 -0.00001 3.13991 D60 -0.00074 0.00000 -0.00001 0.00002 0.00000 -0.00074 D61 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D62 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14012 D63 -3.13839 0.00000 0.00001 -0.00001 0.00001 -3.13838 D64 0.00144 0.00000 0.00001 -0.00001 0.00000 0.00144 D65 0.00095 0.00000 0.00000 0.00000 0.00001 0.00096 D66 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D67 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D68 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D69 3.13958 0.00000 0.00000 -0.00002 -0.00002 3.13956 D70 -0.00124 0.00000 0.00000 -0.00001 -0.00001 -0.00124 D71 0.00016 0.00000 0.00001 0.00001 0.00003 0.00018 D72 -3.14108 0.00000 0.00000 0.00000 0.00001 -3.14107 D73 3.14097 0.00000 0.00001 0.00001 0.00001 3.14099 D74 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D75 0.00130 0.00000 -0.00001 -0.00002 -0.00003 0.00127 D76 -3.14089 0.00000 -0.00001 0.00000 -0.00001 -3.14089 D77 -3.14064 0.00000 0.00000 -0.00001 -0.00001 -3.14066 D78 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D79 -0.00189 0.00000 0.00000 0.00001 0.00002 -0.00187 D80 3.14145 0.00000 0.00000 0.00002 0.00002 3.14148 D81 3.14030 0.00000 0.00000 -0.00001 -0.00001 3.14029 D82 0.00046 0.00000 0.00000 0.00000 0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.050273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5051 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5106 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.103 -DE/DX = 0.0 ! ! R7 R(3,5) 1.541 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9283 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8915 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8955 -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) 1.0961 -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) 1.096 -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) 1.0891 -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) 1.3969 -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) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0991 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.5396 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.3069 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.1482 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.6532 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.4507 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.8897 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.5483 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.0969 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 109.5222 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 106.2546 -DE/DX = 0.0004 ! ! A11 A(4,3,9) 104.8709 -DE/DX = -0.0005 ! ! A12 A(5,3,9) 111.4871 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.3837 -DE/DX = 0.0 ! ! A14 A(3,5,7) 109.9242 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.7958 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7843 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.7003 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.0296 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.8019 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.8275 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.56 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4782 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.4101 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7433 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5203 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.7603 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4917 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6595 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6994 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5079 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5065 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8076 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.4796 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3535 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7733 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7283 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4456 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3002 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2541 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6067 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8547 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5386 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9544 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9801 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0655 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6197 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1665 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2138 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0378 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0668 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8954 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5273 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7758 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6969 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2187 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.5284 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.9258 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.1868 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.742 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.902 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 1.7323 -DE/DX = -0.0003 ! ! D2 D(29,1,2,34) -179.2775 -DE/DX = 0.0003 ! ! D3 D(33,1,2,3) -179.178 -DE/DX = -0.0003 ! ! D4 D(33,1,2,34) -0.1878 -DE/DX = 0.0003 ! ! D5 D(2,1,29,30) 120.9065 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.0203 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.3369 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.1985 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 58.8747 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.4419 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 135.0 -DE/DX = 0.0012 ! ! D12 D(1,2,3,5) 16.452 -DE/DX = 0.0007 ! ! D13 D(1,2,3,9) -112.5865 -DE/DX = 0.0007 ! ! D14 D(34,2,3,4) -44.0093 -DE/DX = 0.0006 ! ! D15 D(34,2,3,5) -162.5573 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 68.4042 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 49.4304 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 168.8256 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -71.8178 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -68.7449 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 50.6504 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) 170.0069 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) 177.5476 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -63.0572 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 56.2994 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 69.7663 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -50.6689 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) -169.4445 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) -177.3786 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 62.1863 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -56.5893 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -62.811 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.7538 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 57.9782 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.1523 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.9331 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.7181 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.5057 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.7134 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.6354 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.182 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.5988 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.9476 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.2968 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.7822 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.8751 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.0723 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.4132 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.7559 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.6341 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.8805 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.4622 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 59.9466 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.1866 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -179.6406 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.2262 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -59.5101 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 120.3567 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.9043 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.0425 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0309 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9158 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.8164 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.0825 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0545 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9533 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0628 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9817 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8847 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0709 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.009 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9706 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9646 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0151 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0747 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9595 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9456 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0202 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.108 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9921 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9261 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01114727 RMS(Int)= 0.00514358 Iteration 2 RMS(Cart)= 0.00010050 RMS(Int)= 0.00514343 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00514343 Iteration 1 RMS(Cart)= 0.00683950 RMS(Int)= 0.00314509 Iteration 2 RMS(Cart)= 0.00419135 RMS(Int)= 0.00349887 Iteration 3 RMS(Cart)= 0.00256669 RMS(Int)= 0.00399938 Iteration 4 RMS(Cart)= 0.00157110 RMS(Int)= 0.00437679 Iteration 5 RMS(Cart)= 0.00096143 RMS(Int)= 0.00462750 Iteration 6 RMS(Cart)= 0.00058824 RMS(Int)= 0.00478704 Iteration 7 RMS(Cart)= 0.00035988 RMS(Int)= 0.00488669 Iteration 8 RMS(Cart)= 0.00022015 RMS(Int)= 0.00494837 Iteration 9 RMS(Cart)= 0.00013467 RMS(Int)= 0.00498636 Iteration 10 RMS(Cart)= 0.00008238 RMS(Int)= 0.00500969 Iteration 11 RMS(Cart)= 0.00005039 RMS(Int)= 0.00502400 Iteration 12 RMS(Cart)= 0.00003083 RMS(Int)= 0.00503276 Iteration 13 RMS(Cart)= 0.00001886 RMS(Int)= 0.00503813 Iteration 14 RMS(Cart)= 0.00001153 RMS(Int)= 0.00504141 Iteration 15 RMS(Cart)= 0.00000706 RMS(Int)= 0.00504342 Iteration 16 RMS(Cart)= 0.00000432 RMS(Int)= 0.00504465 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.00504540 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00504587 Iteration 19 RMS(Cart)= 0.00000099 RMS(Int)= 0.00504615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079970 0.197017 -0.076262 2 6 0 0.998036 0.943231 0.559894 3 6 0 1.930416 0.684211 1.719839 4 1 0 2.881462 1.172512 1.448108 5 6 0 2.240472 -0.775387 2.104563 6 1 0 2.542140 -1.364006 1.229844 7 1 0 3.063237 -0.804257 2.827199 8 1 0 1.387777 -1.282114 2.568941 9 14 0 1.334825 1.707791 3.241645 10 6 0 -0.280768 0.984138 3.908064 11 1 0 -0.680943 1.585714 4.732716 12 1 0 -1.034905 0.966664 3.112763 13 1 0 -0.161549 -0.042730 4.272009 14 6 0 1.056805 3.512632 2.733539 15 1 0 0.763933 4.115227 3.601411 16 1 0 1.965003 3.962442 2.314445 17 1 0 0.263649 3.600411 1.982296 18 6 0 2.683580 1.650466 4.572625 19 6 0 3.974611 2.145079 4.302385 20 6 0 4.984607 2.116725 5.264326 21 6 0 4.726052 1.589751 6.531613 22 6 0 3.455690 1.094121 6.826206 23 6 0 2.450845 1.124928 5.856306 24 1 0 1.468585 0.732688 6.109378 25 1 0 3.246224 0.682818 7.810687 26 1 0 5.510387 1.566394 7.283945 27 1 0 5.971932 2.505476 5.027101 28 1 0 4.200977 2.562862 3.322439 29 6 0 -0.381815 -1.218613 0.143073 30 1 0 -1.460468 -1.238062 0.353302 31 1 0 -0.236259 -1.816974 -0.767315 32 1 0 0.125253 -1.726733 0.962309 33 1 0 -0.443040 0.697223 -0.893559 34 1 0 1.087865 1.964997 0.185624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343271 0.000000 3 C 2.624403 1.510594 0.000000 4 H 3.335215 2.094944 1.103070 0.000000 5 C 3.220146 2.623604 1.540965 2.153163 0.000000 6 H 3.194525 2.855947 2.193056 2.568405 1.096635 7 H 4.281649 3.529793 2.173722 2.417137 1.095435 8 H 3.300802 3.023298 2.209494 3.084242 1.095221 9 Si 3.855595 2.808873 1.928299 2.428041 2.877382 10 C 4.077321 3.584307 3.125320 4.010807 3.564436 11 H 5.062978 4.543589 4.087705 4.863139 4.584393 12 H 3.464850 3.263516 3.288335 4.260444 3.844386 13 H 4.361568 4.012051 3.379103 4.325639 3.317276 14 C 4.454492 3.366007 3.129018 3.233863 4.492637 15 H 5.417145 4.400817 4.083242 4.216659 5.323423 16 H 4.842237 3.623411 3.331899 3.061723 4.750470 17 H 3.981770 3.102121 3.369157 3.610124 4.803165 18 C 5.522994 4.409450 3.104722 3.167050 3.488903 19 C 6.175414 4.930586 3.603112 3.207454 4.045588 20 C 7.500842 6.277062 4.893216 4.458506 5.087110 21 C 8.196939 7.069478 5.638152 5.423894 5.600960 22 C 7.735913 6.732718 5.345042 5.409235 5.221660 23 C 6.455807 5.495057 4.192307 4.429437 4.210823 24 H 6.362180 5.573375 4.414033 4.890511 4.348407 25 H 8.512646 7.595798 6.231355 6.391812 5.974759 26 H 9.248637 8.121731 6.674857 6.412752 6.557613 27 H 8.129485 6.865580 5.530718 4.912941 5.764467 28 H 5.842183 4.529204 3.354565 2.680916 4.058412 29 C 1.505112 2.598326 3.384279 4.250833 3.304586 30 H 2.148703 3.293169 4.130454 5.085453 4.120430 31 H 2.152606 3.302075 4.139606 4.854411 3.932783 32 H 2.186663 2.837675 3.105659 4.029679 2.585335 33 H 1.091659 2.061491 3.530342 4.094096 4.284688 34 H 2.051875 1.091857 2.168898 2.332143 3.538437 6 7 8 9 10 6 H 0.000000 7 H 1.770989 0.000000 8 H 1.769871 1.761309 0.000000 9 Si 3.865345 3.077265 3.065104 0.000000 10 C 4.544827 3.943222 3.116599 1.891542 0.000000 11 H 5.599931 4.833409 4.145596 2.510283 1.096396 12 H 4.666118 4.473530 3.349945 2.486262 1.096144 13 H 4.279074 3.614782 2.614751 2.522917 1.095959 14 C 5.314971 4.761310 4.808973 1.895500 3.092232 15 H 6.229635 5.485210 5.530503 2.500220 3.314990 16 H 5.466306 4.918380 5.282360 2.517991 4.056280 17 H 5.513905 5.287027 5.044489 2.513044 3.293913 18 C 4.503469 3.035839 3.780725 1.895768 3.110144 19 C 4.879155 3.421310 4.630571 2.878343 4.428490 20 C 5.861585 4.261853 5.635103 4.192776 5.553952 21 C 6.450031 4.713694 5.924057 4.726335 5.684895 22 C 6.180310 4.444088 5.295947 4.209957 4.742233 23 C 5.254263 3.643113 4.210787 2.902014 3.358151 24 H 5.418348 3.959522 4.074389 3.031931 2.822985 25 H 6.927677 5.203847 5.898362 5.057683 5.268864 26 H 7.351862 5.609913 6.880492 5.813390 6.728527 27 H 6.415257 4.924877 6.434505 5.032585 6.531690 28 H 4.748788 3.588482 4.823452 2.992073 4.787627 29 C 3.122776 4.386868 3.003386 4.594763 4.363196 30 H 4.099398 5.174191 3.608809 4.983397 4.355020 31 H 3.451568 4.983251 3.748890 5.564534 5.450447 32 H 2.458554 3.600073 2.091153 4.295858 4.023822 33 H 4.203428 5.328457 4.388459 4.613238 4.812924 34 H 3.779891 4.306829 4.039044 3.076753 4.085560 11 12 13 14 15 11 H 0.000000 12 H 1.769960 0.000000 13 H 1.770269 1.767902 0.000000 14 C 3.275590 3.316778 4.061019 0.000000 15 H 3.125053 3.658968 4.312172 1.096402 0.000000 16 H 4.300919 4.314099 4.939199 1.096719 1.766973 17 H 3.537806 3.146557 4.323894 1.095978 1.771117 18 C 3.368953 4.052890 3.324461 3.081607 3.271597 19 C 4.708743 5.281961 4.679236 3.584003 3.831619 20 C 5.715159 6.495105 5.668409 4.876584 4.957155 21 C 5.698390 6.727956 5.626673 5.620162 5.537373 22 C 4.662199 5.828494 4.571736 5.324826 5.174161 23 C 3.358999 4.438753 3.270783 4.170870 4.107568 24 H 2.691342 3.911765 2.575759 4.392487 4.269426 25 H 5.070677 6.362320 4.966042 6.211187 5.971700 26 H 6.696396 7.784554 6.620567 6.657961 6.525828 27 H 6.722601 7.424849 6.684542 5.516635 5.634460 28 H 5.174635 5.477798 5.169374 3.336868 3.781657 29 C 5.386888 3.744466 4.298760 5.582546 6.459311 30 H 5.268837 3.557604 4.297939 5.879735 6.644990 31 H 6.482775 4.841640 5.343062 6.506358 7.434861 32 H 5.083132 3.636592 3.724545 5.608564 6.442148 33 H 5.700963 4.058758 5.225883 4.830310 5.774452 34 H 4.893729 3.751128 4.721286 2.981276 4.049200 16 17 18 19 20 16 H 0.000000 17 H 1.770874 0.000000 18 C 3.310735 4.045759 0.000000 19 C 3.360542 4.612163 1.408699 0.000000 20 C 4.607220 5.938055 2.447564 1.395072 0.000000 21 C 5.571137 6.682222 2.830726 2.417128 1.396628 22 C 5.550262 6.319342 2.446283 2.782708 2.413043 23 C 4.564243 5.091150 1.406483 2.403589 2.784610 24 H 5.007920 5.168028 2.163363 3.397092 3.871961 25 H 6.527338 7.167862 3.426069 3.870004 3.400297 26 H 6.557952 7.731299 3.917800 3.403408 2.158280 27 H 5.053388 6.561571 3.427950 2.155084 1.087296 28 H 2.823908 4.286613 2.167469 1.089072 2.141036 29 C 6.088165 5.198304 6.103213 6.898750 8.133278 30 H 6.528797 5.388602 6.581749 7.522033 8.769934 31 H 6.909736 6.095763 7.004539 7.689678 8.894499 32 H 6.130226 5.425679 5.566408 6.400359 7.542734 33 H 5.172197 4.147101 6.368956 6.972070 8.330299 34 H 3.048120 2.565529 4.678784 5.031248 6.403189 21 22 23 24 25 21 C 0.000000 22 C 1.395082 0.000000 23 C 2.418402 1.396914 0.000000 24 H 3.394692 2.143143 1.087535 0.000000 25 H 2.156026 1.087313 2.155850 2.461085 0.000000 26 H 1.087074 2.157394 3.404973 4.290785 2.486885 27 H 2.157388 3.400026 3.871892 4.959257 4.301153 28 H 3.394325 3.871567 3.398691 4.310746 4.958879 29 C 8.648160 8.046084 6.793908 6.544338 8.693124 30 H 9.189183 8.456132 7.152982 6.752453 9.025260 31 H 9.460690 8.931210 7.729662 7.529686 9.589513 32 H 7.948809 7.309878 6.123035 5.860512 7.902320 33 H 9.091166 8.657505 7.356506 7.259248 9.453823 34 H 7.324533 7.103686 5.892374 6.062540 8.027707 26 27 28 29 30 26 H 0.000000 27 H 2.487618 0.000000 28 H 4.289643 2.458749 0.000000 29 C 9.667801 8.837006 6.738688 0.000000 30 H 10.222114 9.544582 7.437389 1.099121 0.000000 31 H 10.454373 9.528927 7.456414 1.099103 1.757728 32 H 8.933501 8.283585 6.370429 1.089244 1.767541 33 H 10.152356 8.914923 6.543863 2.179170 2.516973 34 H 8.372798 6.898270 4.459655 3.506728 4.096548 31 32 33 34 31 H 0.000000 32 H 1.769303 0.000000 33 H 2.525843 3.105281 0.000000 34 H 4.118823 3.893422 2.261760 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1795180 0.3163514 0.3093820 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.4736998688 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008432 -0.006301 -0.004861 Rot= 1.000000 0.000216 0.000366 -0.000051 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) = -796.936133841 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001050657 0.000348744 0.000716018 2 6 0.000443268 -0.000517968 -0.000072677 3 6 -0.001643806 0.001758001 0.000857744 4 1 0.000738379 -0.001875655 -0.000230933 5 6 0.001050288 0.001079872 -0.001109367 6 1 -0.000139610 -0.000161948 -0.000112429 7 1 0.000033534 -0.000040129 -0.000071109 8 1 0.000029505 0.000378727 -0.000090098 9 14 -0.001156334 -0.000586155 0.000723329 10 6 -0.000056322 0.000173897 0.000222702 11 1 -0.000075869 -0.000049918 0.000033537 12 1 0.000034930 0.000030238 0.000001585 13 1 0.000030287 -0.000005324 0.000012044 14 6 0.000064192 0.000004881 -0.000080034 15 1 0.000048582 -0.000044176 0.000020881 16 1 0.000002352 0.000076020 0.000006038 17 1 0.000019260 -0.000030202 0.000049095 18 6 0.000052863 0.000040954 -0.000059495 19 6 -0.000001742 -0.000015999 0.000040185 20 6 0.000018807 0.000004427 -0.000006987 21 6 0.000001834 0.000009104 -0.000006013 22 6 -0.000005408 -0.000002633 -0.000017129 23 6 -0.000013624 -0.000026054 0.000019526 24 1 0.000004639 0.000008873 -0.000005478 25 1 -0.000001411 0.000003167 -0.000001279 26 1 -0.000003195 0.000006700 -0.000003169 27 1 -0.000003417 0.000001660 0.000000451 28 1 0.000024571 0.000031028 0.000010931 29 6 0.000365782 -0.000002186 -0.000384847 30 1 0.000085934 0.000063350 0.000049190 31 1 -0.000013511 -0.000088862 0.000073058 32 1 0.000223847 -0.000069151 0.000146223 33 1 0.000007325 -0.000012919 0.000004840 34 1 0.000884728 -0.000490367 -0.000736333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875655 RMS 0.000452239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339041 RMS 0.000299618 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 --- 0.00030 0.00095 0.00108 0.00133 0.00218 Eigenvalues --- 0.00407 0.01203 0.01312 0.01946 0.01997 Eigenvalues --- 0.02080 0.02137 0.02148 0.02241 0.02311 Eigenvalues --- 0.02341 0.02464 0.02523 0.02772 0.02938 Eigenvalues --- 0.03167 0.03372 0.03717 0.04101 0.04994 Eigenvalues --- 0.05185 0.05210 0.05346 0.05457 0.05608 Eigenvalues --- 0.06935 0.06943 0.08519 0.09614 0.11859 Eigenvalues --- 0.12157 0.13070 0.13578 0.13795 0.14666 Eigenvalues --- 0.14737 0.15031 0.15217 0.15574 0.15944 Eigenvalues --- 0.15996 0.15999 0.16005 0.16055 0.16157 Eigenvalues --- 0.16231 0.16388 0.16526 0.16674 0.17401 Eigenvalues --- 0.18488 0.18611 0.19172 0.19803 0.20028 Eigenvalues --- 0.20406 0.21991 0.22005 0.23307 0.28771 Eigenvalues --- 0.30558 0.32747 0.33699 0.33804 0.33882 Eigenvalues --- 0.33957 0.34034 0.34071 0.34096 0.34118 Eigenvalues --- 0.34248 0.34293 0.34454 0.34511 0.34731 Eigenvalues --- 0.34786 0.34968 0.35092 0.35127 0.35133 Eigenvalues --- 0.35154 0.35157 0.41311 0.41386 0.43523 Eigenvalues --- 0.45412 0.45684 0.46010 0.46542 0.63063 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.40832198D-04 EMin= 3.00067973D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03399030 RMS(Int)= 0.00049053 Iteration 2 RMS(Cart)= 0.00074976 RMS(Int)= 0.00004644 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004644 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53841 -0.00016 0.00000 -0.00006 -0.00006 2.53835 R2 2.84425 -0.00013 0.00000 -0.00013 -0.00013 2.84412 R3 2.06294 -0.00001 0.00000 -0.00020 -0.00020 2.06274 R4 2.85461 -0.00055 0.00000 -0.00027 -0.00027 2.85434 R5 2.06331 -0.00013 0.00000 -0.00018 -0.00018 2.06313 R6 2.08450 -0.00014 0.00000 -0.00118 -0.00118 2.08332 R7 2.91200 -0.00134 0.00000 0.00117 0.00117 2.91318 R8 3.64396 0.00086 0.00000 -0.00015 -0.00015 3.64381 R9 2.07234 0.00014 0.00000 0.00006 0.00006 2.07240 R10 2.07007 -0.00002 0.00000 -0.00009 -0.00009 2.06999 R11 2.06967 -0.00023 0.00000 -0.00038 -0.00038 2.06929 R12 3.57450 0.00009 0.00000 -0.00012 -0.00012 3.57437 R13 3.58198 -0.00001 0.00000 -0.00063 -0.00063 3.58134 R14 3.58248 0.00004 0.00000 0.00006 0.00006 3.58254 R15 2.07189 0.00003 0.00000 -0.00003 -0.00003 2.07186 R16 2.07141 -0.00003 0.00000 -0.00003 -0.00003 2.07138 R17 2.07106 0.00001 0.00000 -0.00002 -0.00002 2.07105 R18 2.07190 -0.00002 0.00000 -0.00008 -0.00008 2.07182 R19 2.07250 0.00003 0.00000 0.00006 0.00006 2.07256 R20 2.07110 -0.00005 0.00000 -0.00002 -0.00002 2.07107 R21 2.66205 0.00004 0.00000 0.00004 0.00004 2.66210 R22 2.65787 0.00001 0.00000 0.00004 0.00004 2.65791 R23 2.63630 -0.00001 0.00000 -0.00003 -0.00003 2.63627 R24 2.05805 0.00001 0.00000 0.00006 0.00006 2.05811 R25 2.63924 -0.00002 0.00000 0.00000 0.00000 2.63924 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R27 2.63632 0.00000 0.00000 0.00005 0.00005 2.63637 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63978 -0.00001 0.00000 -0.00009 -0.00009 2.63970 R30 2.05472 0.00000 0.00000 0.00002 0.00002 2.05474 R31 2.05514 -0.00001 0.00000 -0.00001 -0.00001 2.05514 R32 2.07704 -0.00007 0.00000 -0.00015 -0.00015 2.07689 R33 2.07700 -0.00002 0.00000 -0.00021 -0.00021 2.07679 R34 2.05837 0.00024 0.00000 0.00032 0.00032 2.05869 A1 2.29584 -0.00085 0.00000 -0.00400 -0.00400 2.29185 A2 2.01248 0.00043 0.00000 0.00193 0.00193 2.01441 A3 1.97477 0.00042 0.00000 0.00206 0.00206 1.97683 A4 2.33263 -0.00101 0.00000 -0.00347 -0.00358 2.32905 A5 1.99737 0.00053 0.00000 0.00234 0.00224 1.99960 A6 1.95292 0.00048 0.00000 0.00171 0.00160 1.95453 A7 1.84118 0.00040 0.00000 0.00134 0.00085 1.84203 A8 2.06953 -0.00069 0.00000 -0.00855 -0.00863 2.06090 A9 1.90111 0.00054 0.00000 0.00935 0.00931 1.91042 A10 1.88318 -0.00100 0.00000 -0.02772 -0.02779 1.85538 A11 1.79849 0.00082 0.00000 0.02951 0.02949 1.82798 A12 1.94755 0.00012 0.00000 0.00075 0.00085 1.94840 A13 1.94402 0.00015 0.00000 -0.00179 -0.00179 1.94222 A14 1.91855 0.00015 0.00000 -0.00105 -0.00105 1.91750 A15 1.96866 -0.00051 0.00000 0.00324 0.00324 1.97189 A16 1.88118 -0.00003 0.00000 0.00187 0.00187 1.88305 A17 1.87972 0.00010 0.00000 -0.00080 -0.00079 1.87893 A18 1.86802 0.00015 0.00000 -0.00147 -0.00147 1.86654 A19 1.91641 0.00027 0.00000 -0.00033 -0.00033 1.91609 A20 1.91685 -0.00007 0.00000 -0.00142 -0.00142 1.91542 A21 1.89471 -0.00013 0.00000 0.00032 0.00032 1.89503 A22 1.91075 -0.00006 0.00000 0.00037 0.00037 1.91112 A23 1.92703 -0.00006 0.00000 -0.00006 -0.00006 1.92697 A24 1.89794 0.00004 0.00000 0.00112 0.00112 1.89906 A25 1.94639 0.00015 0.00000 -0.00086 -0.00086 1.94553 A26 1.91569 -0.00006 0.00000 0.00005 0.00005 1.91575 A27 1.96334 -0.00005 0.00000 0.00068 0.00068 1.96402 A28 1.87901 -0.00003 0.00000 0.00015 0.00015 1.87915 A29 1.87971 -0.00004 0.00000 -0.00025 -0.00025 1.87946 A30 1.87637 0.00005 0.00000 0.00025 0.00025 1.87662 A31 1.92871 -0.00009 0.00000 0.00130 0.00130 1.93000 A32 1.95142 0.00011 0.00000 -0.00014 -0.00014 1.95128 A33 1.94567 -0.00003 0.00000 -0.00207 -0.00207 1.94359 A34 1.87367 -0.00003 0.00000 0.00005 0.00005 1.87373 A35 1.88099 0.00005 0.00000 0.00104 0.00104 1.88203 A36 1.88022 -0.00001 0.00000 -0.00009 -0.00009 1.88013 A37 2.10218 0.00008 0.00000 -0.00034 -0.00034 2.10184 A38 2.13454 -0.00006 0.00000 0.00032 0.00032 2.13486 A39 2.04647 -0.00002 0.00000 0.00002 0.00002 2.04649 A40 2.12244 0.00001 0.00000 -0.00001 -0.00001 2.12243 A41 2.09185 0.00003 0.00000 0.00012 0.00012 2.09198 A42 2.06889 -0.00004 0.00000 -0.00011 -0.00011 2.06878 A43 2.09360 -0.00001 0.00000 -0.00003 -0.00003 2.09357 A44 2.09405 0.00000 0.00000 0.00002 0.00002 2.09407 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08775 0.00000 0.00000 0.00004 0.00004 2.08780 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09813 0.00000 0.00000 -0.00005 -0.00005 2.09808 A49 2.09506 0.00001 0.00000 -0.00002 -0.00002 2.09504 A50 2.09556 0.00000 0.00000 -0.00003 -0.00003 2.09553 A51 2.09257 -0.00001 0.00000 0.00005 0.00005 2.09262 A52 2.12105 0.00000 0.00000 -0.00001 -0.00001 2.12104 A53 2.09048 -0.00001 0.00000 -0.00009 -0.00009 2.09039 A54 2.07165 0.00001 0.00000 0.00010 0.00010 2.07176 A55 1.92369 -0.00007 0.00000 -0.00056 -0.00056 1.92313 A56 1.92912 0.00021 0.00000 0.00178 0.00178 1.93090 A57 1.98836 -0.00017 0.00000 -0.00158 -0.00158 1.98678 A58 1.85330 0.00001 0.00000 0.00073 0.00073 1.85403 A59 1.88046 0.00008 0.00000 -0.00081 -0.00081 1.87966 A60 1.88322 -0.00005 0.00000 0.00055 0.00055 1.88377 D1 0.00769 -0.00027 0.00000 0.01603 0.01603 0.02371 D2 -3.10644 -0.00050 0.00000 -0.01338 -0.01337 -3.11981 D3 3.13340 -0.00008 0.00000 0.01549 0.01549 -3.13430 D4 0.01927 -0.00031 0.00000 -0.01391 -0.01391 0.00536 D5 2.11025 0.00000 0.00000 -0.00163 -0.00163 2.10862 D6 -2.12960 0.00010 0.00000 0.00001 0.00001 -2.12960 D7 -0.00585 0.00007 0.00000 0.00093 0.00093 -0.00492 D8 -1.01573 -0.00019 0.00000 -0.00110 -0.00110 -1.01683 D9 1.02760 -0.00009 0.00000 0.00053 0.00053 1.02814 D10 -3.13183 -0.00012 0.00000 0.00146 0.00146 -3.13037 D11 2.44346 -0.00063 0.00000 0.00000 0.00000 2.44346 D12 0.33269 0.00080 0.00000 0.04082 0.04084 0.37353 D13 -1.91918 0.00071 0.00000 0.03812 0.03816 -1.88102 D14 -0.72508 -0.00041 0.00000 0.02886 0.02885 -0.69624 D15 -2.83585 0.00103 0.00000 0.06968 0.06968 -2.76616 D16 1.19546 0.00094 0.00000 0.06698 0.06700 1.26247 D17 0.87357 -0.00050 0.00000 -0.04595 -0.04587 0.82770 D18 2.95741 -0.00034 0.00000 -0.04545 -0.04536 2.91205 D19 -1.24261 -0.00038 0.00000 -0.04592 -0.04583 -1.28844 D20 -1.21566 0.00025 0.00000 -0.01941 -0.01952 -1.23518 D21 0.86818 0.00041 0.00000 -0.01890 -0.01901 0.84917 D22 2.95135 0.00037 0.00000 -0.01938 -0.01948 2.93187 D23 3.10382 -0.00023 0.00000 -0.03938 -0.03936 3.06446 D24 -1.09552 -0.00007 0.00000 -0.03887 -0.03885 -1.13437 D25 0.98764 -0.00011 0.00000 -0.03934 -0.03932 0.94832 D26 1.22588 -0.00046 0.00000 0.00016 0.00010 1.22598 D27 -0.87611 -0.00052 0.00000 0.00080 0.00075 -0.87536 D28 -2.94914 -0.00045 0.00000 0.00009 0.00003 -2.94911 D29 -3.10827 0.00057 0.00000 0.01888 0.01894 -3.08932 D30 1.07294 0.00051 0.00000 0.01953 0.01959 1.09252 D31 -1.00009 0.00059 0.00000 0.01881 0.01887 -0.98122 D32 -1.09194 -0.00008 0.00000 0.00315 0.00315 -1.08879 D33 3.08927 -0.00014 0.00000 0.00379 0.00379 3.09306 D34 1.01624 -0.00007 0.00000 0.00307 0.00307 1.01931 D35 -3.07446 -0.00003 0.00000 0.00052 0.00052 -3.07394 D36 -0.99370 -0.00002 0.00000 0.00019 0.00019 -0.99351 D37 1.09462 -0.00004 0.00000 0.00098 0.00098 1.09560 D38 -0.96879 0.00002 0.00000 -0.00121 -0.00121 -0.97000 D39 1.11197 0.00003 0.00000 -0.00153 -0.00153 1.11044 D40 -3.08289 0.00001 0.00000 -0.00074 -0.00074 -3.08363 D41 1.12017 0.00000 0.00000 0.00037 0.00037 1.12054 D42 -3.08225 0.00001 0.00000 0.00004 0.00004 -3.08220 D43 -0.99393 -0.00001 0.00000 0.00083 0.00083 -0.99310 D44 -3.09441 0.00015 0.00000 -0.00898 -0.00898 -3.10339 D45 -1.00848 0.00013 0.00000 -0.00813 -0.00813 -1.01661 D46 1.09739 0.00017 0.00000 -0.00979 -0.00979 1.08760 D47 1.08336 -0.00011 0.00000 -0.00792 -0.00792 1.07544 D48 -3.11389 -0.00013 0.00000 -0.00708 -0.00708 -3.12097 D49 -1.00802 -0.00009 0.00000 -0.00873 -0.00873 -1.01675 D50 -1.02337 -0.00002 0.00000 -0.00876 -0.00876 -1.03213 D51 1.06256 -0.00004 0.00000 -0.00791 -0.00791 1.05465 D52 -3.11475 0.00000 0.00000 -0.00957 -0.00957 -3.12432 D53 1.04616 -0.00010 0.00000 0.00923 0.00923 1.05540 D54 -2.09776 -0.00010 0.00000 0.01064 0.01064 -2.08711 D55 -3.13542 0.00011 0.00000 0.00899 0.00899 -3.12642 D56 0.00385 0.00011 0.00000 0.01040 0.01040 0.01425 D57 -1.03874 0.00003 0.00000 0.01011 0.01011 -1.02863 D58 2.10052 0.00003 0.00000 0.01153 0.01153 2.11205 D59 3.13991 0.00000 0.00000 0.00113 0.00113 3.14104 D60 -0.00074 0.00001 0.00000 0.00135 0.00135 0.00062 D61 0.00053 0.00000 0.00000 -0.00021 -0.00021 0.00032 D62 -3.14012 0.00001 0.00000 0.00001 0.00001 -3.14011 D63 -3.13838 0.00000 0.00000 -0.00136 -0.00136 -3.13974 D64 0.00144 0.00000 0.00000 -0.00146 -0.00146 -0.00002 D65 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D66 3.14078 0.00000 0.00000 -0.00009 -0.00009 3.14069 D67 -0.00110 0.00000 0.00000 0.00017 0.00017 -0.00093 D68 3.14128 0.00000 0.00000 0.00022 0.00022 3.14150 D69 3.13956 -0.00001 0.00000 -0.00005 -0.00005 3.13951 D70 -0.00124 -0.00001 0.00000 0.00000 0.00000 -0.00124 D71 0.00018 0.00000 0.00000 0.00008 0.00008 0.00026 D72 -3.14107 0.00000 0.00000 0.00002 0.00002 -3.14105 D73 3.14099 0.00000 0.00000 0.00002 0.00002 3.14101 D74 -0.00027 0.00000 0.00000 -0.00003 -0.00003 -0.00030 D75 0.00127 0.00000 0.00000 -0.00027 -0.00027 0.00100 D76 -3.14089 0.00000 0.00000 -0.00006 -0.00006 -3.14095 D77 -3.14066 0.00000 0.00000 -0.00021 -0.00021 -3.14087 D78 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D79 -0.00187 0.00000 0.00000 0.00023 0.00023 -0.00164 D80 3.14148 0.00000 0.00000 0.00033 0.00033 -3.14138 D81 3.14029 0.00000 0.00000 0.00001 0.00001 3.14031 D82 0.00045 0.00000 0.00000 0.00011 0.00011 0.00057 Item Value Threshold Converged? Maximum Force 0.001339 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.149048 0.001800 NO RMS Displacement 0.034070 0.001200 NO Predicted change in Energy=-1.755654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088755 0.198631 -0.076823 2 6 0 1.019637 0.943522 0.541954 3 6 0 1.941877 0.692454 1.711528 4 1 0 2.904123 1.152801 1.433041 5 6 0 2.254402 -0.769305 2.088458 6 1 0 2.522968 -1.359680 1.204145 7 1 0 3.099872 -0.801692 2.784165 8 1 0 1.415957 -1.272310 2.581476 9 14 0 1.336367 1.705879 3.236115 10 6 0 -0.277492 0.970507 3.893667 11 1 0 -0.683114 1.566865 4.719425 12 1 0 -1.028865 0.952655 3.095784 13 1 0 -0.154529 -0.057124 4.254171 14 6 0 1.050414 3.510469 2.732784 15 1 0 0.742785 4.108062 3.598953 16 1 0 1.959800 3.968705 2.325482 17 1 0 0.265688 3.593189 1.972191 18 6 0 2.680885 1.649495 4.571458 19 6 0 3.966904 2.162198 4.311110 20 6 0 4.974331 2.133923 5.275719 21 6 0 4.718212 1.588596 6.535715 22 6 0 3.452885 1.074554 6.820376 23 6 0 2.450555 1.105648 5.847952 24 1 0 1.472109 0.699177 6.093209 25 1 0 3.245427 0.648858 7.799157 26 1 0 5.500533 1.565239 7.290136 27 1 0 5.957732 2.537047 5.046294 28 1 0 4.191344 2.594553 3.337023 29 6 0 -0.409886 -1.195259 0.194430 30 1 0 -1.490293 -1.179183 0.395307 31 1 0 -0.271125 -1.834839 -0.688442 32 1 0 0.076935 -1.680222 1.039791 33 1 0 -0.412888 0.679820 -0.918432 34 1 0 1.152283 1.943409 0.124137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343238 0.000000 3 C 2.622236 1.510452 0.000000 4 H 3.334131 2.095024 1.102448 0.000000 5 C 3.211755 2.617269 1.541586 2.132182 0.000000 6 H 3.161425 2.829001 2.192341 2.551517 1.096667 7 H 4.272321 3.521458 2.173471 2.384092 1.095389 8 H 3.315371 3.037537 2.212171 3.068339 1.095021 9 Si 3.847583 2.817803 1.928222 2.452515 2.878618 10 C 4.061370 3.594058 3.124843 4.026237 3.563174 11 H 5.046964 4.554030 4.086884 4.882626 4.583523 12 H 3.447182 3.273911 3.287731 4.274713 3.841835 13 H 4.345355 4.020015 3.379619 4.333364 3.316695 14 C 4.448252 3.374893 3.127119 3.268664 4.492349 15 H 5.405806 4.408651 4.082471 4.253953 5.324968 16 H 4.846167 3.635466 3.333329 3.101211 4.753074 17 H 3.968978 3.103989 3.360329 3.634214 4.795815 18 C 5.516399 4.415320 3.105038 3.185310 3.492531 19 C 6.176536 4.937418 3.608145 3.229809 4.057901 20 C 7.500928 6.282134 4.896639 4.473761 5.097586 21 C 8.190820 7.072535 5.637720 5.433057 5.604298 22 C 7.723728 6.734720 5.341299 5.415777 5.217972 23 C 6.442340 5.497948 4.188017 4.438399 4.205677 24 H 6.342989 5.575022 4.406796 4.896284 4.336640 25 H 8.496961 7.596576 6.225782 6.395144 5.967026 26 H 9.242675 8.124219 6.674328 6.420047 6.560863 27 H 8.133843 6.871186 5.536269 4.929124 5.778876 28 H 5.850301 4.538507 3.364568 2.713067 4.077524 29 C 1.505042 2.595899 3.375772 4.246198 3.296544 30 H 2.148179 3.290461 4.124956 5.081923 4.130073 31 H 2.153740 3.301398 4.128492 4.848597 3.901900 32 H 2.185648 2.832060 3.091736 4.021649 2.582796 33 H 1.091555 2.062617 3.530123 4.093372 4.272678 34 H 2.053224 1.091760 2.169829 2.325346 3.525910 6 7 8 9 10 6 H 0.000000 7 H 1.772183 0.000000 8 H 1.769221 1.760152 0.000000 9 Si 3.864528 3.098729 3.050328 0.000000 10 C 4.528341 3.972187 3.101588 1.891477 0.000000 11 H 5.585769 4.864800 4.127692 2.509549 1.096380 12 H 4.641197 4.496811 3.345466 2.486235 1.096129 13 H 4.262429 3.647797 2.596347 2.523369 1.095951 14 C 5.312580 4.774688 4.799113 1.895166 3.092311 15 H 6.228993 5.506851 5.516958 2.500894 3.312411 16 H 5.474144 4.926139 5.275371 2.517598 4.056337 17 H 5.496919 5.292152 5.036608 2.511133 3.296297 18 C 4.518724 3.062398 3.754599 1.895798 3.110051 19 C 4.913432 3.444989 4.614631 2.878119 4.428237 20 C 5.898488 4.282438 5.614571 4.192612 5.553850 21 C 6.475883 4.733563 5.892850 4.726309 5.685025 22 C 6.191308 4.464965 5.255961 4.210125 4.742590 23 C 5.258139 3.666926 4.170725 2.902307 3.358531 24 H 5.407970 3.981455 4.027677 3.032303 2.823598 25 H 6.931836 5.222587 5.853379 5.057979 5.269465 26 H 7.379724 5.627549 6.848863 5.813359 6.728690 27 H 6.460975 4.942850 6.419832 5.032356 6.531509 28 H 4.792558 3.609909 4.819363 2.991792 4.787261 29 C 3.106153 4.379500 3.006264 4.551686 4.288639 30 H 4.097934 5.188330 3.637898 4.937994 4.281423 31 H 3.408023 4.948739 3.722237 5.524750 5.372684 32 H 2.472415 3.599001 2.082346 4.227965 3.911086 33 H 4.157420 5.314469 4.405092 4.623089 4.822772 34 H 3.735719 4.290039 4.055723 3.126454 4.147307 11 12 13 14 15 11 H 0.000000 12 H 1.770031 0.000000 13 H 1.770086 1.768044 0.000000 14 C 3.275585 3.316260 4.061308 0.000000 15 H 3.121911 3.653562 4.310830 1.096358 0.000000 16 H 4.299395 4.315327 4.939386 1.096749 1.766996 17 H 3.543093 3.148134 4.325367 1.095965 1.771743 18 C 3.368265 4.052832 3.324574 3.082593 3.278192 19 C 4.705721 5.281830 4.681330 3.579785 3.832557 20 C 5.712942 6.495066 5.670050 4.874272 4.961325 21 C 5.698570 6.728034 5.626495 5.622155 5.547638 22 C 4.665067 5.828682 4.569413 5.330474 5.188870 23 C 3.362465 4.438941 3.267818 4.177060 4.121767 24 H 2.699101 3.911991 2.569047 4.401550 4.286457 25 H 5.075521 6.362671 4.962362 6.218925 5.989241 26 H 6.696719 7.784657 6.620338 6.660100 6.536584 27 H 6.719295 7.424778 6.687071 5.511955 5.635472 28 H 5.169867 5.477647 5.172926 3.327078 3.775165 29 C 5.308442 3.662584 4.223986 5.542525 6.406609 30 H 5.185588 3.471344 4.234869 5.823386 6.573047 31 H 6.402059 4.760742 5.253884 6.482559 7.397827 32 H 4.965980 3.518798 3.608360 5.545913 6.363717 33 H 5.713607 4.070356 5.231220 4.846153 5.787503 34 H 4.962574 3.817026 4.771486 3.044847 4.114336 16 17 18 19 20 16 H 0.000000 17 H 1.770831 0.000000 18 C 3.308037 4.045653 0.000000 19 C 3.351814 4.606221 1.408720 0.000000 20 C 4.599753 5.934145 2.447561 1.395055 0.000000 21 C 5.567748 6.683495 2.830674 2.417095 1.396628 22 C 5.550630 6.325080 2.446257 2.782733 2.413095 23 C 4.565713 5.097355 1.406506 2.403643 2.784646 24 H 5.012327 5.178179 2.163323 3.397103 3.871996 25 H 6.529574 7.176451 3.426079 3.870038 3.400333 26 H 6.554481 7.732834 3.917745 3.403376 2.158278 27 H 5.043404 6.554762 3.427965 2.155087 1.087300 28 H 2.809146 4.274437 2.167592 1.089105 2.140979 29 C 6.068222 5.152287 6.066618 6.883013 8.117435 30 H 6.490722 5.324055 6.545257 7.501957 8.751370 31 H 6.909551 6.068824 6.965737 7.676765 8.879027 32 H 6.091680 5.358531 5.508198 6.371623 7.515004 33 H 5.193206 4.159794 6.375782 6.980554 8.336909 34 H 3.098359 2.631183 4.711866 5.049823 6.417410 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418373 1.396868 0.000000 24 H 3.394711 2.143164 1.087532 0.000000 25 H 2.156035 1.087321 2.155847 2.461188 0.000000 26 H 1.087071 2.157385 3.404921 4.290792 2.486837 27 H 2.157393 3.400075 3.871931 4.959295 4.301175 28 H 3.394285 3.871624 3.398816 4.310829 4.958944 29 C 8.617373 7.998513 6.740816 6.475058 8.636778 30 H 9.160281 8.414028 7.105074 6.691050 8.976958 31 H 9.423473 8.872157 7.666711 7.446535 9.517049 32 H 7.901380 7.238853 6.042644 5.757176 7.820037 33 H 9.094964 8.659628 7.359659 7.260626 9.454130 34 H 7.345072 7.133534 5.928694 6.105753 8.059965 26 27 28 29 30 26 H 0.000000 27 H 2.487623 0.000000 28 H 4.289588 2.458666 0.000000 29 C 9.638591 8.832737 6.738685 0.000000 30 H 10.195204 9.534943 7.428041 1.099041 0.000000 31 H 10.417787 9.528864 7.465757 1.098991 1.758058 32 H 8.889052 8.271711 6.362338 1.089412 1.767089 33 H 10.155447 8.922558 6.555460 2.180457 2.518453 34 H 8.390580 6.904519 4.470181 3.506644 4.099674 31 32 33 34 31 H 0.000000 32 H 1.769701 0.000000 33 H 2.529131 3.105538 0.000000 34 H 4.118439 3.889152 2.265693 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1798265 0.3169992 0.3106025 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.8613164085 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.003102 0.004615 -0.004220 Rot= 1.000000 -0.000567 0.000107 -0.000476 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) = -796.936299298 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 -0.000912476 0.000455945 0.000952794 2 6 0.001298705 -0.000514319 -0.001388651 3 6 -0.000126664 -0.000935925 0.000127228 4 1 -0.000358489 0.001026761 0.000516242 5 6 -0.000037235 0.000087101 -0.000109844 6 1 0.000009704 -0.000039329 -0.000013184 7 1 0.000024596 -0.000052302 -0.000016637 8 1 -0.000063646 0.000012590 -0.000033587 9 14 0.000004674 -0.000036078 -0.000002009 10 6 -0.000006854 -0.000007179 0.000001065 11 1 -0.000014200 0.000007331 -0.000002891 12 1 -0.000030594 0.000046513 0.000059711 13 1 0.000016124 0.000011176 -0.000010068 14 6 0.000044927 0.000001865 -0.000033447 15 1 -0.000019150 -0.000002381 0.000005479 16 1 -0.000015443 0.000005344 0.000005738 17 1 -0.000006627 0.000000571 0.000010987 18 6 0.000015873 -0.000004431 -0.000005833 19 6 -0.000008019 0.000005926 0.000008458 20 6 -0.000003308 0.000002465 0.000004815 21 6 -0.000007997 -0.000012105 0.000015455 22 6 0.000034323 0.000004942 0.000010930 23 6 -0.000019658 0.000003610 -0.000038390 24 1 0.000002509 0.000000586 0.000008574 25 1 -0.000001793 0.000005510 -0.000002373 26 1 0.000001038 0.000004590 0.000000087 27 1 -0.000003459 0.000001695 -0.000000277 28 1 -0.000009040 -0.000000595 -0.000000625 29 6 0.000049995 0.000108398 -0.000003740 30 1 0.000000297 -0.000032966 -0.000038456 31 1 0.000014653 -0.000026142 0.000012539 32 1 0.000107421 -0.000089310 0.000022210 33 1 -0.000001464 0.000005998 -0.000016877 34 1 0.000021275 -0.000045855 -0.000045424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388651 RMS 0.000284866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826946 RMS 0.000121623 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= -1.65D-04 DEPred=-1.76D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.2495D+00 5.2386D-01 Trust test= 9.42D-01 RLast= 1.75D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00095 0.00108 0.00133 0.00218 Eigenvalues --- 0.00434 0.01245 0.01313 0.01890 0.01998 Eigenvalues --- 0.02080 0.02137 0.02148 0.02241 0.02313 Eigenvalues --- 0.02342 0.02468 0.02529 0.02815 0.02922 Eigenvalues --- 0.03149 0.03396 0.03690 0.04106 0.04927 Eigenvalues --- 0.05183 0.05211 0.05357 0.05453 0.05612 Eigenvalues --- 0.06929 0.06960 0.08508 0.09608 0.11863 Eigenvalues --- 0.12200 0.13071 0.13570 0.13796 0.14672 Eigenvalues --- 0.14746 0.15038 0.15220 0.15575 0.15946 Eigenvalues --- 0.15996 0.16000 0.16005 0.16057 0.16164 Eigenvalues --- 0.16240 0.16385 0.16521 0.16636 0.17395 Eigenvalues --- 0.18464 0.18592 0.19169 0.19801 0.20025 Eigenvalues --- 0.20401 0.21991 0.22005 0.23307 0.28595 Eigenvalues --- 0.30563 0.32748 0.33689 0.33799 0.33884 Eigenvalues --- 0.33957 0.34034 0.34071 0.34096 0.34116 Eigenvalues --- 0.34247 0.34293 0.34454 0.34512 0.34727 Eigenvalues --- 0.34784 0.34964 0.35092 0.35127 0.35133 Eigenvalues --- 0.35154 0.35157 0.41312 0.41386 0.43502 Eigenvalues --- 0.45091 0.45655 0.45981 0.46536 0.62919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.25029299D-06 EMin= 2.99939316D-04 Quartic linear search produced a step of -0.02761. Iteration 1 RMS(Cart)= 0.01211512 RMS(Int)= 0.00004073 Iteration 2 RMS(Cart)= 0.00005510 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 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 2.53835 -0.00015 0.00000 -0.00006 -0.00006 2.53829 R2 2.84412 -0.00002 0.00000 -0.00001 -0.00001 2.84411 R3 2.06274 0.00002 0.00001 0.00005 0.00005 2.06280 R4 2.85434 0.00002 0.00001 0.00006 0.00007 2.85441 R5 2.06313 -0.00002 0.00001 -0.00002 -0.00002 2.06311 R6 2.08332 -0.00002 0.00003 0.00008 0.00011 2.08343 R7 2.91318 -0.00006 -0.00003 -0.00037 -0.00040 2.91277 R8 3.64381 0.00004 0.00000 0.00028 0.00029 3.64410 R9 2.07240 0.00003 0.00000 -0.00001 -0.00001 2.07239 R10 2.06999 0.00001 0.00000 -0.00006 -0.00006 2.06992 R11 2.06929 0.00003 0.00001 0.00012 0.00013 2.06942 R12 3.57437 0.00002 0.00000 -0.00003 -0.00002 3.57435 R13 3.58134 0.00001 0.00002 0.00002 0.00004 3.58138 R14 3.58254 0.00001 0.00000 0.00012 0.00011 3.58265 R15 2.07186 0.00001 0.00000 0.00004 0.00004 2.07190 R16 2.07138 -0.00002 0.00000 -0.00007 -0.00007 2.07131 R17 2.07105 -0.00001 0.00000 0.00000 0.00000 2.07105 R18 2.07182 0.00001 0.00000 0.00002 0.00002 2.07184 R19 2.07256 -0.00001 0.00000 -0.00003 -0.00003 2.07252 R20 2.07107 0.00000 0.00000 0.00001 0.00001 2.07108 R21 2.66210 -0.00001 0.00000 0.00000 0.00000 2.66210 R22 2.65791 -0.00001 0.00000 -0.00003 -0.00003 2.65788 R23 2.63627 0.00001 0.00000 -0.00001 -0.00001 2.63626 R24 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R25 2.63924 0.00000 0.00000 0.00003 0.00003 2.63928 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63637 -0.00002 0.00000 -0.00003 -0.00003 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63970 0.00003 0.00000 0.00005 0.00006 2.63975 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05514 0.00000 0.00000 -0.00001 -0.00001 2.05513 R32 2.07689 0.00000 0.00000 0.00002 0.00003 2.07691 R33 2.07679 0.00001 0.00001 -0.00001 -0.00001 2.07679 R34 2.05869 0.00010 -0.00001 0.00007 0.00007 2.05876 A1 2.29185 -0.00020 0.00011 0.00020 0.00030 2.29215 A2 2.01441 0.00010 -0.00005 0.00000 -0.00006 2.01435 A3 1.97683 0.00010 -0.00006 -0.00014 -0.00020 1.97664 A4 2.32905 -0.00043 0.00010 -0.00080 -0.00070 2.32835 A5 1.99960 0.00019 -0.00006 0.00013 0.00007 1.99967 A6 1.95453 0.00024 -0.00004 0.00068 0.00063 1.95516 A7 1.84203 0.00006 -0.00002 0.00115 0.00114 1.84317 A8 2.06090 -0.00027 0.00024 -0.00124 -0.00100 2.05990 A9 1.91042 0.00010 -0.00026 0.00085 0.00059 1.91102 A10 1.85538 0.00039 0.00077 -0.00019 0.00058 1.85597 A11 1.82798 -0.00048 -0.00081 -0.00207 -0.00289 1.82509 A12 1.94840 0.00016 -0.00002 0.00127 0.00125 1.94965 A13 1.94222 0.00003 0.00005 0.00015 0.00020 1.94242 A14 1.91750 0.00009 0.00003 0.00064 0.00066 1.91817 A15 1.97189 -0.00009 -0.00009 -0.00096 -0.00105 1.97084 A16 1.88305 -0.00005 -0.00005 -0.00016 -0.00021 1.88284 A17 1.87893 0.00000 0.00002 -0.00003 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0.00000 0.00000 -0.00013 -0.00013 1.88001 A37 2.10184 0.00001 0.00001 0.00001 0.00002 2.10186 A38 2.13486 0.00000 -0.00001 0.00003 0.00002 2.13488 A39 2.04649 -0.00001 0.00000 -0.00003 -0.00004 2.04645 A40 2.12243 0.00001 0.00000 0.00002 0.00002 2.12245 A41 2.09198 -0.00001 0.00000 -0.00003 -0.00003 2.09195 A42 2.06878 0.00001 0.00000 0.00001 0.00001 2.06879 A43 2.09357 0.00001 0.00000 0.00002 0.00002 2.09359 A44 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A45 2.09554 0.00000 0.00000 -0.00002 -0.00002 2.09552 A46 2.08780 -0.00001 0.00000 -0.00004 -0.00004 2.08776 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09808 0.00001 0.00000 0.00004 0.00004 2.09813 A49 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 A50 2.09553 0.00000 0.00000 0.00005 0.00005 2.09557 A51 2.09262 0.00000 0.00000 -0.00005 -0.00005 2.09257 A52 2.12104 0.00000 0.00000 0.00002 0.00002 2.12107 A53 2.09039 0.00001 0.00000 0.00009 0.00009 2.09048 A54 2.07176 -0.00001 0.00000 -0.00011 -0.00012 2.07164 A55 1.92313 0.00005 0.00002 0.00102 0.00104 1.92417 A56 1.93090 0.00000 -0.00005 -0.00107 -0.00112 1.92978 A57 1.98678 0.00000 0.00004 0.00046 0.00050 1.98728 A58 1.85403 -0.00003 -0.00002 -0.00029 -0.00031 1.85372 A59 1.87966 0.00002 0.00002 0.00053 0.00056 1.88021 A60 1.88377 -0.00005 -0.00002 -0.00069 -0.00071 1.88306 D1 0.02371 -0.00034 -0.00044 -0.00805 -0.00849 0.01522 D2 -3.11981 0.00009 0.00037 -0.00626 -0.00589 -3.12570 D3 -3.13430 -0.00027 -0.00043 -0.00302 -0.00345 -3.13775 D4 0.00536 0.00016 0.00038 -0.00123 -0.00085 0.00452 D5 2.10862 0.00005 0.00005 -0.00332 -0.00328 2.10535 D6 -2.12960 0.00005 0.00000 -0.00370 -0.00370 -2.13330 D7 -0.00492 -0.00002 -0.00003 -0.00509 -0.00511 -0.01003 D8 -1.01683 -0.00002 0.00003 -0.00826 -0.00823 -1.02506 D9 1.02814 -0.00002 -0.00001 -0.00865 -0.00866 1.01948 D10 -3.13037 -0.00009 -0.00004 -0.01003 -0.01007 -3.14044 D11 2.44346 0.00083 0.00000 0.00000 0.00000 2.44346 D12 0.37353 0.00044 -0.00113 0.00012 -0.00101 0.37253 D13 -1.88102 0.00036 -0.00105 -0.00144 -0.00249 -1.88351 D14 -0.69624 0.00041 -0.00080 -0.00176 -0.00255 -0.69879 D15 -2.76616 0.00002 -0.00192 -0.00164 -0.00356 -2.76973 D16 1.26247 -0.00007 -0.00185 -0.00319 -0.00505 1.25742 D17 0.82770 0.00003 0.00127 0.00208 0.00334 0.83104 D18 2.91205 0.00005 0.00125 0.00238 0.00364 2.91568 D19 -1.28844 0.00008 0.00127 0.00269 0.00396 -1.28449 D20 -1.23518 -0.00018 0.00054 0.00150 0.00204 -1.23314 D21 0.84917 -0.00016 0.00053 0.00181 0.00234 0.85151 D22 2.93187 -0.00013 0.00054 0.00212 0.00266 2.93452 D23 3.06446 0.00009 0.00109 0.00343 0.00452 3.06898 D24 -1.13437 0.00011 0.00107 0.00374 0.00481 -1.12956 D25 0.94832 0.00013 0.00109 0.00405 0.00513 0.95345 D26 1.22598 -0.00003 0.00000 -0.00741 -0.00741 1.21857 D27 -0.87536 -0.00002 -0.00002 -0.00798 -0.00799 -0.88335 D28 -2.94911 -0.00002 0.00000 -0.00668 -0.00668 -2.95579 D29 -3.08932 -0.00015 -0.00052 -0.00675 -0.00727 -3.09659 D30 1.09252 -0.00014 -0.00054 -0.00731 -0.00785 1.08467 D31 -0.98122 -0.00014 -0.00052 -0.00601 -0.00654 -0.98776 D32 -1.08879 0.00012 -0.00009 -0.00752 -0.00761 -1.09640 D33 3.09306 0.00012 -0.00010 -0.00809 -0.00819 3.08487 D34 1.01931 0.00013 -0.00008 -0.00679 -0.00688 1.01243 D35 -3.07394 -0.00001 -0.00001 -0.01215 -0.01216 -3.08610 D36 -0.99351 -0.00004 -0.00001 -0.01269 -0.01269 -1.00620 D37 1.09560 0.00000 -0.00003 -0.01190 -0.01193 1.08368 D38 -0.97000 -0.00001 0.00003 -0.01194 -0.01191 -0.98190 D39 1.11044 -0.00003 0.00004 -0.01248 -0.01244 1.09800 D40 -3.08363 0.00000 0.00002 -0.01169 -0.01167 -3.09531 D41 1.12054 0.00000 -0.00001 -0.01262 -0.01263 1.10792 D42 -3.08220 -0.00003 0.00000 -0.01316 -0.01316 -3.09536 D43 -0.99310 0.00001 -0.00002 -0.01237 -0.01239 -1.00549 D44 -3.10339 0.00005 0.00025 -0.00158 -0.00134 -3.10473 D45 -1.01661 0.00005 0.00022 -0.00133 -0.00111 -1.01772 D46 1.08760 0.00006 0.00027 -0.00131 -0.00104 1.08656 D47 1.07544 -0.00005 0.00022 -0.00416 -0.00395 1.07150 D48 -3.12097 -0.00005 0.00020 -0.00392 -0.00372 -3.12468 D49 -1.01675 -0.00004 0.00024 -0.00389 -0.00365 -1.02040 D50 -1.03213 -0.00002 0.00024 -0.00336 -0.00312 -1.03525 D51 1.05465 -0.00001 0.00022 -0.00311 -0.00289 1.05175 D52 -3.12432 0.00000 0.00026 -0.00309 -0.00283 -3.12715 D53 1.05540 -0.00005 -0.00025 0.00954 0.00928 1.06468 D54 -2.08711 -0.00005 -0.00029 0.01099 0.01069 -2.07642 D55 -3.12642 0.00005 -0.00025 0.01226 0.01201 -3.11441 D56 0.01425 0.00005 -0.00029 0.01371 0.01343 0.02768 D57 -1.02863 0.00000 -0.00028 0.01139 0.01111 -1.01752 D58 2.11205 0.00000 -0.00032 0.01284 0.01252 2.12457 D59 3.14104 0.00000 -0.00003 0.00138 0.00134 -3.14080 D60 0.00062 0.00000 -0.00004 0.00169 0.00165 0.00227 D61 0.00032 0.00000 0.00001 0.00000 0.00000 0.00032 D62 -3.14011 0.00000 0.00000 0.00031 0.00031 -3.13980 D63 -3.13974 0.00000 0.00004 -0.00142 -0.00138 -3.14112 D64 -0.00002 0.00000 0.00004 -0.00167 -0.00163 -0.00164 D65 0.00097 0.00000 0.00000 -0.00001 -0.00001 0.00096 D66 3.14069 0.00000 0.00000 -0.00026 -0.00026 3.14043 D67 -0.00093 0.00000 0.00000 -0.00002 -0.00003 -0.00096 D68 3.14150 0.00000 -0.00001 0.00018 0.00017 -3.14151 D69 3.13951 0.00000 0.00000 -0.00033 -0.00033 3.13918 D70 -0.00124 0.00000 0.00000 -0.00013 -0.00013 -0.00137 D71 0.00026 0.00000 0.00000 0.00006 0.00006 0.00032 D72 -3.14105 0.00000 0.00000 0.00010 0.00010 -3.14095 D73 3.14101 0.00000 0.00000 -0.00014 -0.00014 3.14087 D74 -0.00030 0.00000 0.00000 -0.00010 -0.00009 -0.00040 D75 0.00100 0.00000 0.00001 -0.00008 -0.00007 0.00093 D76 -3.14095 0.00000 0.00000 0.00024 0.00024 -3.14071 D77 -3.14087 0.00000 0.00001 -0.00012 -0.00011 -3.14098 D78 0.00036 0.00000 0.00000 0.00020 0.00020 0.00056 D79 -0.00164 0.00000 -0.00001 0.00005 0.00005 -0.00160 D80 -3.14138 0.00000 -0.00001 0.00030 0.00029 -3.14109 D81 3.14031 0.00000 0.00000 -0.00027 -0.00027 3.14004 D82 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.057484 0.001800 NO RMS Displacement 0.012107 0.001200 NO Predicted change in Energy=-4.775322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084007 0.190583 -0.072120 2 6 0 1.012775 0.940876 0.543230 3 6 0 1.938235 0.695284 1.711467 4 1 0 2.898610 1.158834 1.431607 5 6 0 2.255436 -0.764941 2.089563 6 1 0 2.527102 -1.355063 1.206037 7 1 0 3.099969 -0.794646 2.786477 8 1 0 1.417319 -1.269863 2.581326 9 14 0 1.334806 1.711586 3.235155 10 6 0 -0.282761 0.986443 3.894916 11 1 0 -0.677554 1.580135 4.727842 12 1 0 -1.038987 0.983074 3.101487 13 1 0 -0.168419 -0.045344 4.246273 14 6 0 1.057912 3.516929 2.729399 15 1 0 0.750230 4.116532 3.594172 16 1 0 1.970181 3.971193 2.324143 17 1 0 0.275591 3.602329 1.966623 18 6 0 2.679111 1.650537 4.570594 19 6 0 3.963719 2.168643 4.313988 20 6 0 4.971394 2.135680 5.278179 21 6 0 4.716979 1.580075 6.534043 22 6 0 3.453102 1.060469 6.814934 23 6 0 2.450495 1.096342 5.842918 24 1 0 1.473153 0.685588 6.085408 25 1 0 3.246826 0.626959 7.790528 26 1 0 5.499488 1.553136 7.288150 27 1 0 5.953622 2.543315 5.051731 28 1 0 4.186726 2.609291 3.343295 29 6 0 -0.401282 -1.208488 0.196640 30 1 0 -1.479756 -1.202903 0.408259 31 1 0 -0.266205 -1.841321 -0.691645 32 1 0 0.098466 -1.695195 1.033457 33 1 0 -0.423946 0.669122 -0.911489 34 1 0 1.138243 1.941454 0.124875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343206 0.000000 3 C 2.621844 1.510487 0.000000 4 H 3.334770 2.095971 1.102506 0.000000 5 C 3.209518 2.616327 1.541372 2.132484 0.000000 6 H 3.160920 2.829105 2.192293 2.551192 1.096661 7 H 4.270630 3.521445 2.173744 2.385855 1.095357 8 H 3.309290 3.033951 2.211292 3.068330 1.095088 9 Si 3.849158 2.818539 1.928373 2.450266 2.879779 10 C 4.062670 3.593646 3.128106 4.027248 3.573386 11 H 5.054747 4.558162 4.089478 4.881763 4.589371 12 H 3.458459 3.279663 3.298307 4.280661 3.864295 13 H 4.332194 4.010035 3.378130 4.333481 3.323296 14 C 4.456633 3.378968 3.126154 3.260835 4.491978 15 H 5.412820 4.411572 4.081773 4.247375 5.325248 16 H 4.857236 3.642953 3.332863 3.093212 4.750512 17 H 3.979094 3.106899 3.358631 3.624519 4.796660 18 C 5.515507 4.415876 3.104192 3.184837 3.488487 19 C 6.180843 4.943086 3.611992 3.234546 4.058596 20 C 7.503043 6.286332 4.898594 4.477363 5.094830 21 C 8.187583 7.072450 5.635735 5.433118 5.595685 22 C 7.716153 6.730808 5.336062 5.412703 5.205349 23 C 6.434931 5.493442 4.182361 4.434454 4.194054 24 H 6.331659 5.567123 4.398608 4.890169 4.322357 25 H 8.486170 7.590313 6.218686 6.390620 5.951574 26 H 9.238915 8.124002 6.672168 6.420213 6.551538 27 H 8.138893 6.877963 5.540389 4.935097 5.778890 28 H 5.860675 4.549499 3.373721 2.723531 4.084992 29 C 1.505037 2.596044 3.375261 4.244837 3.292118 30 H 2.148935 3.290397 4.121181 5.078891 4.119498 31 H 2.152927 3.301715 4.131449 4.850276 3.905431 32 H 2.186016 2.832870 3.091737 4.018060 2.575511 33 H 1.091584 2.062577 3.529941 4.095033 4.271059 34 H 2.053234 1.091751 2.170300 2.327860 3.526003 6 7 8 9 10 6 H 0.000000 7 H 1.772015 0.000000 8 H 1.769265 1.760464 0.000000 9 Si 3.865647 3.098114 3.053414 0.000000 10 C 4.539609 3.980425 3.115559 1.891465 0.000000 11 H 5.593596 4.866022 4.137453 2.508981 1.096402 12 H 4.666541 4.515582 3.373386 2.486663 1.096093 13 H 4.268985 3.657161 2.605007 2.523658 1.095952 14 C 5.311823 4.771052 4.802549 1.895184 3.091795 15 H 6.228869 5.503936 5.521242 2.500877 3.309830 16 H 5.470770 4.919695 5.276407 2.517830 4.056083 17 H 5.497593 5.289864 5.041791 2.511179 3.297413 18 C 4.514087 3.055996 3.752072 1.895859 3.109703 19 C 4.913220 3.443898 4.616232 2.878187 4.427845 20 C 5.894251 4.277571 5.612681 4.192681 5.553405 21 C 6.465157 4.722105 5.885056 4.726421 5.684610 22 C 6.176731 4.449115 5.243882 4.210220 4.742221 23 C 5.245562 3.652326 4.159851 2.902364 3.358196 24 H 5.392896 3.964917 4.013165 3.032449 2.823473 25 H 6.913895 5.204138 5.837878 5.058028 5.269061 26 H 7.367822 5.615588 6.840148 5.813471 6.728267 27 H 6.459703 4.941325 6.420380 5.032413 6.531045 28 H 4.799826 3.616334 4.826805 2.991825 4.786882 29 C 3.100934 4.374618 2.999633 4.557785 4.302210 30 H 4.088339 5.176532 3.622119 4.940379 4.287518 31 H 3.411774 4.952170 3.724668 5.532282 5.388234 32 H 2.458403 3.590695 2.077541 4.240539 3.940110 33 H 4.158116 5.313713 4.398827 4.623267 4.818937 34 H 3.736959 4.291706 4.052727 3.124951 4.140593 11 12 13 14 15 11 H 0.000000 12 H 1.769787 0.000000 13 H 1.770116 1.768069 0.000000 14 C 3.279754 3.309963 4.061353 0.000000 15 H 3.123633 3.641785 4.311655 1.096368 0.000000 16 H 4.301793 4.311405 4.939713 1.096733 1.767024 17 H 3.552757 3.142694 4.324288 1.095969 1.771611 18 C 3.361084 4.053152 3.330109 3.082483 3.279499 19 C 4.696704 5.282310 4.688378 3.573865 3.826083 20 C 5.702816 6.495473 5.677973 4.870264 4.957608 21 C 5.688880 6.728299 5.634093 5.622766 5.550815 22 C 4.657073 5.828769 4.575616 5.335047 5.197918 23 C 3.355911 4.439004 3.272833 4.182407 4.131502 24 H 2.696060 3.911921 2.571271 4.410409 4.301192 25 H 5.068466 6.362556 4.967659 6.225616 6.001625 26 H 6.686685 7.784907 6.628222 6.660803 6.540024 27 H 6.708585 7.425254 6.695470 5.505373 5.628034 28 H 5.161139 5.478242 5.179744 3.315140 3.760880 29 C 5.327714 3.694286 4.219794 5.556409 6.420673 30 H 5.200733 3.496605 4.217808 5.839886 6.589330 31 H 6.422337 4.791894 5.255296 6.493664 7.409276 32 H 4.997847 3.569828 3.621523 5.564440 6.384217 33 H 5.718069 4.071955 5.213278 4.854068 5.793471 34 H 4.961348 3.810386 4.758220 3.045015 4.113093 16 17 18 19 20 16 H 0.000000 17 H 1.770740 0.000000 18 C 3.306745 4.045623 0.000000 19 C 3.344078 4.600855 1.408722 0.000000 20 C 4.593769 5.930264 2.447570 1.395049 0.000000 21 C 5.566471 6.684069 2.830725 2.417118 1.396646 22 C 5.553249 6.329594 2.446284 2.782717 2.413070 23 C 4.569163 5.102533 1.406488 2.403603 2.784616 24 H 5.018899 5.187092 2.163360 3.397102 3.871961 25 H 6.534147 7.183240 3.426074 3.870020 3.400334 26 H 6.553195 7.733495 3.917796 3.403392 2.158292 27 H 5.034518 6.548240 3.427968 2.155078 1.087298 28 H 2.794015 4.263606 2.167573 1.089104 2.140978 29 C 6.081052 5.170585 6.065832 6.885550 8.116104 30 H 6.507223 5.347896 6.539368 7.500231 8.745261 31 H 6.919662 6.082208 6.968437 7.682996 8.881879 32 H 6.105501 5.382001 5.510444 6.374269 7.512569 33 H 5.206230 4.168523 6.375372 6.986113 8.341012 34 H 3.106242 2.625777 4.714162 5.058022 6.425520 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418389 1.396898 0.000000 24 H 3.394671 2.143116 1.087528 0.000000 25 H 2.156046 1.087319 2.155840 2.461054 0.000000 26 H 1.087071 2.157394 3.404955 4.290758 2.486900 27 H 2.157399 3.400047 3.871901 4.959259 4.301183 28 H 3.394308 3.871606 3.398769 4.310835 4.958924 29 C 8.610189 7.987882 6.732409 6.463637 8.622336 30 H 9.147116 8.396513 7.090058 6.672038 8.954712 31 H 9.420650 8.865798 7.662300 7.439024 9.506895 32 H 7.893954 7.229990 6.037850 5.751530 7.807854 33 H 9.093674 8.653455 7.353023 7.249539 9.444651 34 H 7.349516 7.133835 5.927245 6.100599 8.058303 26 27 28 29 30 26 H 0.000000 27 H 2.487622 0.000000 28 H 4.289602 2.458663 0.000000 29 C 9.629910 8.833614 6.747347 0.000000 30 H 10.180300 9.531584 7.433457 1.099055 0.000000 31 H 10.413581 9.534026 7.477786 1.098988 1.757860 32 H 8.879407 8.270088 6.370072 1.089447 1.767487 33 H 10.153947 8.930060 6.567019 2.180340 2.522092 34 H 8.395460 6.915491 4.483021 3.506768 4.101367 31 32 33 34 31 H 0.000000 32 H 1.769269 0.000000 33 H 2.524983 3.105757 0.000000 34 H 4.116864 3.889971 2.265682 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1762927 0.3174030 0.3105909 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.8250750154 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001923 0.000236 -0.000087 Rot= 1.000000 0.000057 0.000010 0.000154 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) = -796.936302978 A.U. after 10 cycles NFock= 10 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 -0.000752860 0.000344063 0.000728480 2 6 0.001207902 -0.000416370 -0.001158357 3 6 -0.000082521 -0.000915461 0.000006537 4 1 -0.000348990 0.000964668 0.000411798 5 6 -0.000047402 0.000056767 0.000014416 6 1 0.000008492 -0.000022121 -0.000016772 7 1 0.000011877 -0.000027518 0.000004752 8 1 0.000032421 -0.000003361 0.000026011 9 14 0.000037056 -0.000006305 0.000016144 10 6 -0.000020100 -0.000018086 -0.000034425 11 1 -0.000000109 0.000004049 0.000004784 12 1 0.000004226 -0.000018739 0.000005211 13 1 0.000020042 0.000000749 -0.000004843 14 6 0.000019774 0.000010329 -0.000020403 15 1 -0.000011554 0.000001810 0.000000913 16 1 -0.000011375 0.000006226 0.000007815 17 1 -0.000011536 0.000001780 0.000014696 18 6 -0.000003919 -0.000012295 -0.000015692 19 6 -0.000009201 0.000014900 -0.000000500 20 6 -0.000004847 0.000007758 0.000017374 21 6 0.000002507 -0.000010775 -0.000001372 22 6 0.000006036 0.000015642 0.000002004 23 6 -0.000003060 0.000003060 0.000001464 24 1 -0.000003825 -0.000006625 -0.000009202 25 1 0.000003335 -0.000000520 -0.000002335 26 1 -0.000000348 0.000005086 0.000000929 27 1 -0.000002070 0.000001396 -0.000002085 28 1 -0.000002620 -0.000004682 -0.000002414 29 6 -0.000023929 0.000041437 0.000012917 30 1 0.000000283 -0.000005487 -0.000003263 31 1 0.000005164 -0.000013367 -0.000006129 32 1 -0.000006635 0.000008249 -0.000016111 33 1 0.000007105 0.000000201 -0.000005894 34 1 -0.000019320 -0.000006457 0.000023553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207902 RMS 0.000248093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844392 RMS 0.000103319 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= -3.68D-06 DEPred=-4.78D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.2495D+00 1.7430D-01 Trust test= 7.71D-01 RLast= 5.81D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00031 0.00098 0.00109 0.00138 0.00216 Eigenvalues --- 0.00453 0.01258 0.01314 0.01919 0.01998 Eigenvalues --- 0.02080 0.02137 0.02149 0.02241 0.02314 Eigenvalues --- 0.02340 0.02459 0.02526 0.02857 0.02937 Eigenvalues --- 0.03193 0.03403 0.03788 0.04099 0.05006 Eigenvalues --- 0.05180 0.05207 0.05331 0.05461 0.05608 Eigenvalues --- 0.06924 0.06937 0.08543 0.09598 0.11818 Eigenvalues --- 0.12070 0.13071 0.13564 0.13792 0.14647 Eigenvalues --- 0.14762 0.15031 0.15231 0.15558 0.15945 Eigenvalues --- 0.15996 0.15998 0.16005 0.16053 0.16137 Eigenvalues --- 0.16254 0.16388 0.16530 0.16660 0.17398 Eigenvalues --- 0.18424 0.18675 0.19143 0.19791 0.20021 Eigenvalues --- 0.20464 0.21990 0.22005 0.23308 0.28550 Eigenvalues --- 0.30321 0.32742 0.33691 0.33802 0.33882 Eigenvalues --- 0.33959 0.34030 0.34071 0.34096 0.34118 Eigenvalues --- 0.34251 0.34293 0.34454 0.34512 0.34724 Eigenvalues --- 0.34778 0.34950 0.35092 0.35127 0.35133 Eigenvalues --- 0.35154 0.35156 0.41312 0.41385 0.43519 Eigenvalues --- 0.45509 0.45665 0.46043 0.46521 0.62910 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.91600212D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81478 0.18522 Iteration 1 RMS(Cart)= 0.00358723 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 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 2.53829 0.00000 0.00001 -0.00006 -0.00004 2.53825 R2 2.84411 -0.00002 0.00000 -0.00009 -0.00009 2.84402 R3 2.06280 0.00000 -0.00001 0.00003 0.00002 2.06281 R4 2.85441 0.00007 -0.00001 0.00026 0.00025 2.85466 R5 2.06311 -0.00002 0.00000 -0.00005 -0.00005 2.06306 R6 2.08343 0.00000 -0.00002 0.00000 -0.00002 2.08342 R7 2.91277 0.00001 0.00007 -0.00008 -0.00001 2.91276 R8 3.64410 -0.00004 -0.00005 -0.00021 -0.00027 3.64383 R9 2.07239 0.00003 0.00000 0.00006 0.00007 2.07246 R10 2.06992 0.00001 0.00001 0.00002 0.00003 2.06996 R11 2.06942 -0.00001 -0.00002 0.00001 -0.00001 2.06941 R12 3.57435 -0.00001 0.00000 0.00000 0.00001 3.57436 R13 3.58138 0.00002 -0.00001 0.00009 0.00008 3.58146 R14 3.58265 -0.00002 -0.00002 -0.00003 -0.00005 3.58260 R15 2.07190 0.00001 -0.00001 0.00002 0.00001 2.07191 R16 2.07131 -0.00001 0.00001 -0.00003 -0.00002 2.07129 R17 2.07105 0.00000 0.00000 0.00000 0.00000 2.07104 R18 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 R19 2.07252 -0.00001 0.00001 -0.00002 -0.00002 2.07251 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66210 0.00000 0.00000 -0.00001 -0.00001 2.66209 R22 2.65788 -0.00001 0.00001 -0.00003 -0.00002 2.65786 R23 2.63626 0.00001 0.00000 0.00002 0.00002 2.63628 R24 2.05811 0.00000 0.00000 -0.00001 -0.00001 2.05810 R25 2.63928 0.00000 -0.00001 0.00000 -0.00001 2.63927 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63634 -0.00001 0.00001 -0.00003 -0.00003 2.63631 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00001 -0.00001 0.00004 0.00003 2.63979 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R32 2.07691 0.00000 0.00000 -0.00002 -0.00002 2.07689 R33 2.07679 0.00001 0.00000 0.00005 0.00005 2.07684 R34 2.05876 -0.00002 -0.00001 0.00001 0.00000 2.05875 A1 2.29215 0.00006 -0.00006 0.00015 0.00009 2.29224 A2 2.01435 -0.00004 0.00001 -0.00006 -0.00005 2.01430 A3 1.97664 -0.00003 0.00004 -0.00008 -0.00005 1.97659 A4 2.32835 0.00005 0.00013 -0.00023 -0.00010 2.32825 A5 1.99967 -0.00002 -0.00001 0.00011 0.00009 1.99977 A6 1.95516 -0.00003 -0.00012 0.00012 0.00001 1.95517 A7 1.84317 -0.00005 -0.00021 -0.00049 -0.00070 1.84247 A8 2.05990 0.00011 0.00019 -0.00028 -0.00010 2.05981 A9 1.91102 -0.00008 -0.00011 0.00032 0.00021 1.91123 A10 1.85597 0.00031 -0.00011 0.00039 0.00028 1.85625 A11 1.82509 -0.00030 0.00053 -0.00030 0.00024 1.82533 A12 1.94965 -0.00004 -0.00023 0.00029 0.00006 1.94971 A13 1.94242 0.00001 -0.00004 0.00007 0.00003 1.94246 A14 1.91817 0.00003 -0.00012 0.00026 0.00013 1.91830 A15 1.97084 0.00002 0.00020 0.00000 0.00020 1.97104 A16 1.88284 -0.00002 0.00004 -0.00013 -0.00009 1.88274 A17 1.87892 -0.00001 0.00000 -0.00005 -0.00005 1.87887 A18 1.86698 -0.00003 -0.00008 -0.00016 -0.00024 1.86674 A19 1.91896 -0.00004 -0.00053 -0.00004 -0.00057 1.91839 A20 1.91442 0.00002 0.00019 -0.00004 0.00014 1.91456 A21 1.89412 0.00001 0.00017 -0.00001 0.00015 1.89427 A22 1.91064 0.00001 0.00009 0.00014 0.00023 1.91087 A23 1.92661 0.00001 0.00007 -0.00015 -0.00009 1.92652 A24 1.89890 -0.00001 0.00003 0.00011 0.00013 1.89904 A25 1.94478 0.00000 0.00014 0.00010 0.00024 1.94502 A26 1.91634 0.00002 -0.00011 0.00028 0.00017 1.91651 A27 1.96442 -0.00003 -0.00007 -0.00042 -0.00049 1.96393 A28 1.87879 0.00000 0.00007 -0.00003 0.00003 1.87883 A29 1.87948 0.00001 0.00000 0.00003 0.00002 1.87950 A30 1.87670 0.00000 -0.00002 0.00005 0.00004 1.87674 A31 1.92995 0.00000 0.00001 -0.00008 -0.00007 1.92988 A32 1.95157 0.00001 -0.00005 0.00010 0.00005 1.95162 A33 1.94363 0.00000 -0.00001 0.00000 -0.00001 1.94362 A34 1.87378 -0.00001 -0.00001 -0.00001 -0.00002 1.87376 A35 1.88181 -0.00001 0.00004 -0.00012 -0.00007 1.88174 A36 1.88001 0.00000 0.00002 0.00010 0.00012 1.88013 A37 2.10186 0.00001 0.00000 0.00012 0.00011 2.10197 A38 2.13488 -0.00001 0.00000 -0.00009 -0.00009 2.13478 A39 2.04645 0.00000 0.00001 -0.00003 -0.00002 2.04643 A40 2.12245 0.00000 0.00000 0.00001 0.00000 2.12245 A41 2.09195 0.00000 0.00001 -0.00003 -0.00002 2.09192 A42 2.06879 0.00000 0.00000 0.00002 0.00002 2.06881 A43 2.09359 0.00000 0.00000 0.00002 0.00002 2.09361 A44 2.09407 0.00000 0.00000 -0.00002 -0.00002 2.09405 A45 2.09552 0.00000 0.00000 -0.00001 0.00000 2.09552 A46 2.08776 0.00000 0.00001 -0.00004 -0.00003 2.08773 A47 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A48 2.09813 0.00000 -0.00001 0.00003 0.00002 2.09815 A49 2.09505 0.00000 0.00000 0.00002 0.00002 2.09507 A50 2.09557 0.00000 -0.00001 -0.00001 -0.00002 2.09556 A51 2.09257 0.00000 0.00001 -0.00001 0.00000 2.09256 A52 2.12107 0.00000 0.00000 0.00001 0.00001 2.12107 A53 2.09048 -0.00001 -0.00002 -0.00001 -0.00003 2.09044 A54 2.07164 0.00001 0.00002 0.00000 0.00002 2.07166 A55 1.92417 0.00000 -0.00019 0.00002 -0.00017 1.92400 A56 1.92978 0.00001 0.00021 0.00008 0.00029 1.93007 A57 1.98728 0.00000 -0.00009 0.00005 -0.00004 1.98724 A58 1.85372 0.00000 0.00006 -0.00010 -0.00004 1.85368 A59 1.88021 0.00000 -0.00010 0.00006 -0.00004 1.88017 A60 1.88306 0.00000 0.00013 -0.00013 0.00001 1.88307 D1 0.01522 -0.00018 0.00157 0.00049 0.00207 0.01729 D2 -3.12570 0.00025 0.00109 0.00014 0.00123 -3.12447 D3 -3.13775 -0.00019 0.00064 0.00067 0.00130 -3.13644 D4 0.00452 0.00023 0.00016 0.00031 0.00047 0.00498 D5 2.10535 -0.00001 0.00061 0.00221 0.00282 2.10817 D6 -2.13330 0.00000 0.00069 0.00215 0.00284 -2.13046 D7 -0.01003 0.00000 0.00095 0.00209 0.00303 -0.00700 D8 -1.02506 0.00001 0.00152 0.00205 0.00357 -1.02149 D9 1.01948 0.00001 0.00160 0.00199 0.00359 1.02307 D10 -3.14044 0.00001 0.00187 0.00192 0.00378 -3.13666 D11 2.44346 0.00084 0.00000 0.00000 0.00000 2.44346 D12 0.37253 0.00042 0.00019 0.00004 0.00023 0.37275 D13 -1.88351 0.00044 0.00046 -0.00044 0.00002 -1.88349 D14 -0.69879 0.00042 0.00047 0.00035 0.00082 -0.69797 D15 -2.76973 0.00000 0.00066 0.00039 0.00105 -2.76868 D16 1.25742 0.00002 0.00093 -0.00009 0.00084 1.25826 D17 0.83104 0.00009 -0.00062 -0.00194 -0.00256 0.82848 D18 2.91568 0.00009 -0.00067 -0.00189 -0.00257 2.91311 D19 -1.28449 0.00008 -0.00073 -0.00192 -0.00266 -1.28714 D20 -1.23314 -0.00015 -0.00038 -0.00143 -0.00180 -1.23494 D21 0.85151 -0.00015 -0.00043 -0.00138 -0.00182 0.84969 D22 2.93452 -0.00016 -0.00049 -0.00141 -0.00190 2.93262 D23 3.06898 0.00005 -0.00084 -0.00144 -0.00228 3.06670 D24 -1.12956 0.00005 -0.00089 -0.00140 -0.00229 -1.13185 D25 0.95345 0.00004 -0.00095 -0.00143 -0.00238 0.95108 D26 1.21857 0.00011 0.00137 -0.00035 0.00102 1.21959 D27 -0.88335 0.00010 0.00148 -0.00047 0.00101 -0.88235 D28 -2.95579 0.00010 0.00124 -0.00057 0.00067 -2.95512 D29 -3.09659 -0.00013 0.00135 -0.00092 0.00043 -3.09617 D30 1.08467 -0.00014 0.00145 -0.00104 0.00041 1.08508 D31 -0.98776 -0.00014 0.00121 -0.00114 0.00008 -0.98769 D32 -1.09640 0.00004 0.00141 -0.00049 0.00092 -1.09548 D33 3.08487 0.00004 0.00152 -0.00061 0.00091 3.08577 D34 1.01243 0.00004 0.00127 -0.00070 0.00057 1.01300 D35 -3.08610 -0.00001 0.00225 0.00037 0.00262 -3.08348 D36 -1.00620 0.00000 0.00235 0.00058 0.00293 -1.00327 D37 1.08368 0.00000 0.00221 0.00056 0.00277 1.08644 D38 -0.98190 0.00000 0.00221 0.00038 0.00259 -0.97931 D39 1.09800 0.00001 0.00230 0.00059 0.00289 1.10089 D40 -3.09531 0.00001 0.00216 0.00057 0.00273 -3.09257 D41 1.10792 0.00000 0.00234 0.00051 0.00285 1.11076 D42 -3.09536 0.00001 0.00244 0.00071 0.00315 -3.09221 D43 -1.00549 0.00001 0.00230 0.00069 0.00299 -1.00250 D44 -3.10473 -0.00002 0.00025 -0.00015 0.00009 -3.10463 D45 -1.01772 -0.00002 0.00021 -0.00015 0.00006 -1.01767 D46 1.08656 -0.00001 0.00019 0.00005 0.00024 1.08680 D47 1.07150 0.00001 0.00073 -0.00017 0.00056 1.07206 D48 -3.12468 0.00001 0.00069 -0.00017 0.00052 -3.12416 D49 -1.02040 0.00002 0.00068 0.00003 0.00071 -1.01970 D50 -1.03525 0.00000 0.00058 -0.00013 0.00044 -1.03481 D51 1.05175 0.00000 0.00054 -0.00013 0.00041 1.05216 D52 -3.12715 0.00001 0.00052 0.00007 0.00059 -3.12656 D53 1.06468 0.00002 -0.00172 -0.00278 -0.00450 1.06018 D54 -2.07642 0.00002 -0.00198 -0.00302 -0.00500 -2.08141 D55 -3.11441 -0.00002 -0.00223 -0.00292 -0.00515 -3.11956 D56 0.02768 -0.00002 -0.00249 -0.00316 -0.00565 0.02203 D57 -1.01752 0.00000 -0.00206 -0.00278 -0.00483 -1.02235 D58 2.12457 0.00000 -0.00232 -0.00302 -0.00534 2.11923 D59 -3.14080 0.00000 -0.00025 -0.00012 -0.00037 -3.14117 D60 0.00227 0.00000 -0.00031 -0.00037 -0.00068 0.00159 D61 0.00032 0.00000 0.00000 0.00010 0.00010 0.00043 D62 -3.13980 0.00000 -0.00006 -0.00014 -0.00020 -3.14000 D63 -3.14112 0.00000 0.00026 0.00019 0.00045 -3.14067 D64 -0.00164 0.00000 0.00030 0.00031 0.00061 -0.00104 D65 0.00096 0.00000 0.00000 -0.00004 -0.00004 0.00092 D66 3.14043 0.00000 0.00005 0.00007 0.00012 3.14055 D67 -0.00096 0.00000 0.00001 -0.00002 -0.00001 -0.00097 D68 -3.14151 0.00000 -0.00003 -0.00021 -0.00024 3.14143 D69 3.13918 0.00001 0.00006 0.00023 0.00029 3.13947 D70 -0.00137 0.00000 0.00002 0.00004 0.00006 -0.00131 D71 0.00032 0.00000 -0.00001 -0.00013 -0.00014 0.00018 D72 -3.14095 0.00000 -0.00002 -0.00006 -0.00007 -3.14102 D73 3.14087 0.00000 0.00003 0.00006 0.00008 3.14095 D74 -0.00040 0.00000 0.00002 0.00013 0.00015 -0.00025 D75 0.00093 0.00000 0.00001 0.00019 0.00021 0.00114 D76 -3.14071 0.00000 -0.00004 0.00002 -0.00002 -3.14073 D77 -3.14098 0.00000 0.00002 0.00012 0.00014 -3.14085 D78 0.00056 0.00000 -0.00004 -0.00005 -0.00009 0.00047 D79 -0.00160 0.00000 -0.00001 -0.00011 -0.00011 -0.00171 D80 -3.14109 -0.00001 -0.00005 -0.00022 -0.00027 -3.14137 D81 3.14004 0.00000 0.00005 0.00006 0.00011 3.14016 D82 0.00054 0.00000 0.00000 -0.00005 -0.00005 0.00050 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.015576 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-3.855211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084754 0.191810 -0.073050 2 6 0 1.013146 0.942033 0.542899 3 6 0 1.938467 0.695914 1.711308 4 1 0 2.898480 1.160095 1.431296 5 6 0 2.256093 -0.764510 2.088260 6 1 0 2.525720 -1.354470 1.203957 7 1 0 3.102122 -0.794804 2.783357 8 1 0 1.419056 -1.269515 2.581762 9 14 0 1.334753 1.710856 3.235610 10 6 0 -0.281755 0.983034 3.895025 11 1 0 -0.678845 1.576921 4.726727 12 1 0 -1.037283 0.976394 3.100967 13 1 0 -0.164834 -0.047895 4.248041 14 6 0 1.055744 3.516247 2.731029 15 1 0 0.747954 4.114986 3.596368 16 1 0 1.967301 3.971713 2.325545 17 1 0 0.272799 3.601297 1.968855 18 6 0 2.679280 1.650222 4.570803 19 6 0 3.965080 2.164540 4.312581 20 6 0 4.972739 2.132117 5.276822 21 6 0 4.717119 1.580911 6.534375 22 6 0 3.451999 1.065294 6.816939 23 6 0 2.449425 1.100517 5.844841 24 1 0 1.471159 0.692689 6.088564 25 1 0 3.244772 0.635202 7.793839 26 1 0 5.499638 1.554352 7.288488 27 1 0 5.955963 2.536572 5.049006 28 1 0 4.189127 2.601479 3.340457 29 6 0 -0.401864 -1.206661 0.196155 30 1 0 -1.481170 -1.200321 0.403406 31 1 0 -0.263447 -1.841314 -0.690351 32 1 0 0.094305 -1.691905 1.035945 33 1 0 -0.422251 0.670255 -0.913057 34 1 0 1.139040 1.942590 0.124690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.621890 1.510620 0.000000 4 H 3.334319 2.095539 1.102496 0.000000 5 C 3.209442 2.616361 1.541368 2.132690 0.000000 6 H 3.159121 2.828216 2.192338 2.552190 1.096696 7 H 4.270477 3.521374 2.173849 2.385617 1.095373 8 H 3.311173 3.035238 2.211422 3.068432 1.095082 9 Si 3.849316 2.818725 1.928231 2.450333 2.879708 10 C 4.062756 3.593772 3.127370 4.026812 3.571972 11 H 5.053660 4.557448 4.088917 4.881687 4.588863 12 H 3.456722 3.278590 3.296196 4.279226 3.860394 13 H 4.334926 4.011941 3.378186 4.333265 3.322510 14 C 4.456183 3.378802 3.126229 3.261354 4.492089 15 H 5.412557 4.411534 4.081768 4.247785 5.325256 16 H 4.856430 3.642417 3.333014 3.093861 4.750949 17 H 3.978610 3.106951 3.358874 3.625277 4.796663 18 C 5.515787 4.416056 3.104227 3.185087 3.488988 19 C 6.179187 4.941552 3.609798 3.232391 4.055560 20 C 7.501887 6.285276 4.897180 4.476097 5.092891 21 C 8.188192 7.072861 5.636143 5.433779 5.596927 22 C 7.718372 6.732516 5.338042 5.414843 5.209489 23 C 6.437301 5.495325 4.184600 4.436731 4.198524 24 H 6.335494 5.570129 4.402130 4.893451 4.329200 25 H 8.489420 7.592788 6.221519 6.393543 5.957374 26 H 9.239574 8.124439 6.672615 6.420916 6.552867 27 H 8.136612 6.875972 5.537917 4.932618 5.775136 28 H 5.856997 4.546091 3.369091 2.718134 4.078541 29 C 1.504988 2.596030 3.375296 4.244924 3.292460 30 H 2.148757 3.291010 4.123133 5.080300 4.122596 31 H 2.153114 3.301154 4.129639 4.848466 3.902341 32 H 2.185942 2.832841 3.091719 4.019154 2.576966 33 H 1.091593 2.062531 3.530005 4.094287 4.270829 34 H 2.053253 1.091724 2.170401 2.327046 3.525876 6 7 8 9 10 6 H 0.000000 7 H 1.771996 0.000000 8 H 1.769256 1.760313 0.000000 9 Si 3.865520 3.099429 3.052415 0.000000 10 C 4.537366 3.980847 3.113101 1.891468 0.000000 11 H 5.592155 4.868005 4.135730 2.509172 1.096408 12 H 4.661176 4.513612 3.368573 2.486788 1.096081 13 H 4.267630 3.657345 2.603372 2.523288 1.095949 14 C 5.311936 4.772374 4.801853 1.895226 3.092080 15 H 6.228887 5.505373 5.520205 2.500864 3.310381 16 H 5.471565 4.921087 5.276049 2.517898 4.056320 17 H 5.497304 5.290953 5.041267 2.511211 3.297417 18 C 4.515242 3.058089 3.750908 1.895830 3.109590 19 C 4.911082 3.441066 4.612017 2.878249 4.427857 20 C 5.893421 4.275914 5.609198 4.192725 5.553329 21 C 6.467770 4.724656 5.884327 4.726430 5.684398 22 C 6.182137 4.455577 5.246038 4.210155 4.741864 23 C 5.250770 3.659363 4.162499 2.902256 3.357816 24 H 5.400216 3.974552 4.018782 3.032262 2.822874 25 H 6.921154 5.212504 5.841826 5.057930 5.268599 26 H 7.370681 5.618079 6.839491 5.813482 6.728038 27 H 6.456870 4.937169 6.415381 5.032474 6.531025 28 H 4.793859 3.609249 4.820115 2.991932 4.787035 29 C 3.099719 4.375061 3.001803 4.556976 4.300096 30 H 4.088986 5.180268 3.627855 4.942241 4.289177 31 H 3.406593 4.948625 3.723506 5.530401 5.385439 32 H 2.460461 3.592381 2.079166 4.237454 3.933326 33 H 4.155935 5.313292 4.400782 4.623997 4.820293 34 H 3.736081 4.291331 4.053792 3.125673 4.141839 11 12 13 14 15 11 H 0.000000 12 H 1.769804 0.000000 13 H 1.770134 1.768081 0.000000 14 C 3.279115 3.311868 4.061311 0.000000 15 H 3.123339 3.644620 4.311316 1.096373 0.000000 16 H 4.301488 4.312858 4.939559 1.096724 1.767010 17 H 3.550998 3.144536 4.324675 1.095968 1.771566 18 C 3.362542 4.053061 3.328177 3.082643 3.279422 19 C 4.699239 5.282360 4.685640 3.576681 3.829765 20 C 5.705370 6.495413 5.674989 4.872342 4.960292 21 C 5.690697 6.728066 5.631501 5.622867 5.550468 22 C 4.657749 5.828379 4.573829 5.333279 5.194667 23 C 3.356070 4.438623 3.271539 4.180181 4.127670 24 H 2.694250 3.911330 2.571471 4.406596 4.294903 25 H 5.068410 6.362032 4.966359 6.222885 5.996813 26 H 6.688555 7.784645 6.625538 6.660904 6.539656 27 H 6.711592 7.425261 6.692173 5.508622 5.632487 28 H 5.164167 5.478469 5.176859 3.320586 3.768006 29 C 5.324578 3.688823 4.220983 5.554824 6.418992 30 H 5.200760 3.494561 4.223984 5.839501 6.589119 31 H 6.418849 4.786689 5.254883 6.492270 7.407861 32 H 4.990476 3.558739 3.617662 5.560802 6.379891 33 H 5.717958 4.072392 5.217177 4.854225 5.794002 34 H 4.961569 3.811580 4.760687 3.045708 4.113976 16 17 18 19 20 16 H 0.000000 17 H 1.770812 0.000000 18 C 3.307177 4.045736 0.000000 19 C 3.347433 4.603288 1.408716 0.000000 20 C 4.596390 5.932164 2.447578 1.395058 0.000000 21 C 5.567018 6.684154 2.830761 2.417138 1.396643 22 C 5.551957 6.327918 2.446296 2.782697 2.413032 23 C 4.567455 5.100477 1.406478 2.403575 2.784593 24 H 5.015822 5.183442 2.163336 3.397072 3.871943 25 H 6.531958 7.180584 3.426077 3.869996 3.400294 26 H 6.553765 7.733584 3.917833 3.403413 2.158295 27 H 5.038481 6.551284 3.427965 2.155075 1.087297 28 H 2.800732 4.268320 2.167552 1.089100 2.140994 29 C 6.079704 5.168568 6.065705 6.883324 8.114614 30 H 6.506651 5.346267 6.542334 7.501038 8.746900 31 H 6.918321 6.081196 6.966363 7.678322 8.877665 32 H 6.103094 5.377747 5.508823 6.371138 7.510479 33 H 5.205587 4.168875 6.375936 6.984901 8.340117 34 H 3.105982 2.627285 4.714419 5.057093 6.424767 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418403 1.396915 0.000000 24 H 3.394694 2.143151 1.087534 0.000000 25 H 2.156020 1.087315 2.155850 2.461092 0.000000 26 H 1.087072 2.157396 3.404979 4.290795 2.486893 27 H 2.157393 3.400013 3.871875 4.959240 4.301148 28 H 3.394326 3.871583 3.398734 4.310792 4.958898 29 C 8.610899 7.990546 6.735026 6.468093 8.626425 30 H 9.151111 8.402534 7.095959 6.679876 8.962264 31 H 9.418829 8.866359 7.663079 7.442023 9.509060 32 H 7.893952 7.231608 6.039014 5.754213 7.810890 33 H 9.094321 8.655560 7.355326 7.253150 9.447662 34 H 7.349662 7.134818 5.928433 6.102487 8.059728 26 27 28 29 30 26 H 0.000000 27 H 2.487623 0.000000 28 H 4.289623 2.458671 0.000000 29 C 9.630789 8.830850 6.742830 0.000000 30 H 10.184510 9.531889 7.431838 1.099042 0.000000 31 H 10.411799 9.528230 7.470692 1.099016 1.757847 32 H 8.879758 8.267025 6.364863 1.089446 1.767450 33 H 10.154591 8.928099 6.564054 2.180270 2.520602 34 H 8.395567 6.914076 4.480884 3.506746 4.101349 31 32 33 34 31 H 0.000000 32 H 1.769296 0.000000 33 H 2.526420 3.105678 0.000000 34 H 4.116939 3.889911 2.265697 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767345 0.3173284 0.3106014 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.8263475357 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000101 0.000273 0.000048 Rot= 1.000000 -0.000009 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) = -796.936303399 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 -0.000811493 0.000392511 0.000723727 2 6 0.001249915 -0.000467164 -0.001113779 3 6 -0.000112820 -0.000863365 -0.000062476 4 1 -0.000321243 0.000934616 0.000441165 5 6 -0.000011685 0.000017833 -0.000005573 6 1 0.000003701 -0.000004048 -0.000002487 7 1 0.000007185 -0.000007130 0.000001404 8 1 0.000005476 0.000001251 0.000005182 9 14 0.000001229 -0.000005431 0.000005333 10 6 -0.000006961 -0.000008923 -0.000009739 11 1 0.000000547 -0.000001390 0.000001465 12 1 0.000000586 -0.000003594 0.000002597 13 1 0.000005188 -0.000001566 -0.000000875 14 6 0.000006056 -0.000001665 -0.000003539 15 1 -0.000006992 0.000000785 0.000002234 16 1 -0.000006767 0.000002467 0.000002591 17 1 -0.000006328 0.000000074 0.000005358 18 6 0.000003913 -0.000001228 -0.000004543 19 6 -0.000000946 0.000003770 -0.000000439 20 6 -0.000000524 0.000000498 0.000000846 21 6 -0.000000409 0.000007085 -0.000002899 22 6 -0.000007379 -0.000001540 -0.000003189 23 6 -0.000001361 -0.000003045 0.000011696 24 1 0.000002497 -0.000000858 -0.000001647 25 1 0.000000479 -0.000000323 0.000000287 26 1 -0.000001881 0.000004507 0.000000209 27 1 -0.000002359 0.000005696 -0.000000751 28 1 -0.000002182 0.000003927 -0.000001075 29 6 -0.000000160 0.000005195 0.000006067 30 1 0.000002662 -0.000001383 -0.000000065 31 1 0.000005577 -0.000005031 -0.000000755 32 1 0.000009215 -0.000003468 -0.000002626 33 1 0.000002665 0.000002868 0.000000309 34 1 -0.000005403 -0.000001928 0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249915 RMS 0.000248382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836621 RMS 0.000101229 Search for a local minimum. Step number 4 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 4 DE= -4.21D-07 DEPred=-3.86D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.90D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00029 0.00103 0.00109 0.00140 0.00214 Eigenvalues --- 0.00420 0.01270 0.01313 0.01901 0.01998 Eigenvalues --- 0.02080 0.02137 0.02149 0.02241 0.02314 Eigenvalues --- 0.02352 0.02457 0.02530 0.02861 0.02933 Eigenvalues --- 0.03184 0.03392 0.03760 0.04098 0.04983 Eigenvalues --- 0.05162 0.05217 0.05321 0.05454 0.05607 Eigenvalues --- 0.06911 0.06936 0.08567 0.09599 0.11785 Eigenvalues --- 0.12020 0.13073 0.13562 0.13792 0.14395 Eigenvalues --- 0.14715 0.15027 0.15215 0.15547 0.15946 Eigenvalues --- 0.15984 0.15998 0.16005 0.16035 0.16088 Eigenvalues --- 0.16215 0.16400 0.16539 0.16666 0.17399 Eigenvalues --- 0.18265 0.18572 0.19167 0.19787 0.20016 Eigenvalues --- 0.20342 0.21995 0.22012 0.23303 0.28574 Eigenvalues --- 0.30157 0.32671 0.33696 0.33798 0.33870 Eigenvalues --- 0.33953 0.34024 0.34070 0.34095 0.34118 Eigenvalues --- 0.34251 0.34297 0.34451 0.34511 0.34722 Eigenvalues --- 0.34769 0.34942 0.35083 0.35128 0.35133 Eigenvalues --- 0.35154 0.35156 0.41313 0.41386 0.43515 Eigenvalues --- 0.45641 0.45807 0.46331 0.46655 0.63007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.41085896D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17669 -0.15181 -0.02488 Iteration 1 RMS(Cart)= 0.00173160 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 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 2.53825 0.00000 -0.00001 0.00001 0.00000 2.53825 R2 2.84402 0.00000 -0.00002 0.00000 -0.00001 2.84400 R3 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R4 2.85466 0.00001 0.00005 0.00002 0.00007 2.85473 R5 2.06306 0.00000 -0.00001 0.00000 -0.00001 2.06305 R6 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 R7 2.91276 0.00000 -0.00001 -0.00001 -0.00002 2.91274 R8 3.64383 -0.00001 -0.00004 -0.00002 -0.00006 3.64377 R9 2.07246 0.00000 0.00001 0.00000 0.00001 2.07247 R10 2.06996 0.00001 0.00000 0.00001 0.00001 2.06997 R11 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 R12 3.57436 0.00000 0.00000 0.00000 0.00000 3.57435 R13 3.58146 0.00000 0.00001 0.00001 0.00003 3.58149 R14 3.58260 0.00000 -0.00001 0.00000 -0.00001 3.58259 R15 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R16 2.07129 0.00000 -0.00001 -0.00001 -0.00001 2.07128 R17 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R18 2.07185 0.00000 0.00000 0.00001 0.00001 2.07186 R19 2.07251 0.00000 0.00000 0.00000 -0.00001 2.07250 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66209 0.00000 0.00000 0.00000 0.00000 2.66209 R22 2.65786 0.00001 0.00000 0.00001 0.00001 2.65787 R23 2.63628 0.00000 0.00000 -0.00001 0.00000 2.63628 R24 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R25 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63631 0.00000 -0.00001 0.00001 0.00001 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63979 -0.00001 0.00001 -0.00002 -0.00001 2.63977 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05514 0.00000 0.00000 -0.00001 0.00000 2.05514 R32 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R33 2.07684 0.00000 0.00001 -0.00001 0.00000 2.07684 R34 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.29224 -0.00001 0.00002 -0.00005 -0.00002 2.29221 A2 2.01430 0.00000 -0.00001 -0.00001 -0.00002 2.01428 A3 1.97659 0.00001 -0.00001 0.00006 0.00004 1.97664 A4 2.32825 -0.00002 -0.00004 -0.00002 -0.00006 2.32819 A5 1.99977 0.00001 0.00002 0.00002 0.00004 1.99981 A6 1.95517 0.00001 0.00002 0.00000 0.00002 1.95519 A7 1.84247 -0.00001 -0.00010 -0.00002 -0.00011 1.84235 A8 2.05981 0.00007 -0.00004 -0.00001 -0.00006 2.05975 A9 1.91123 -0.00008 0.00005 -0.00002 0.00004 1.91127 A10 1.85625 0.00029 0.00006 0.00005 0.00011 1.85636 A11 1.82533 -0.00031 -0.00003 0.00012 0.00009 1.82542 A12 1.94971 0.00000 0.00004 -0.00009 -0.00005 1.94965 A13 1.94246 0.00000 0.00001 0.00003 0.00004 1.94250 A14 1.91830 0.00001 0.00004 0.00003 0.00007 1.91837 A15 1.97104 0.00000 0.00001 -0.00003 -0.00002 1.97102 A16 1.88274 -0.00001 -0.00002 -0.00004 -0.00006 1.88269 A17 1.87887 0.00000 -0.00001 0.00002 0.00001 1.87888 A18 1.86674 -0.00001 -0.00003 -0.00002 -0.00006 1.86668 A19 1.91839 0.00000 -0.00003 -0.00004 -0.00007 1.91832 A20 1.91456 0.00001 0.00000 0.00004 0.00004 1.91460 A21 1.89427 0.00000 0.00000 -0.00001 0.00000 1.89427 A22 1.91087 0.00000 0.00003 0.00001 0.00003 1.91090 A23 1.92652 0.00000 -0.00002 0.00002 -0.00001 1.92651 A24 1.89904 0.00000 0.00002 -0.00001 0.00001 1.89904 A25 1.94502 0.00000 0.00002 0.00001 0.00003 1.94505 A26 1.91651 0.00000 0.00004 0.00000 0.00005 1.91655 A27 1.96393 -0.00001 -0.00008 -0.00005 -0.00012 1.96380 A28 1.87883 0.00000 0.00000 -0.00001 -0.00001 1.87882 A29 1.87950 0.00000 0.00000 0.00000 0.00001 1.87951 A30 1.87674 0.00000 0.00001 0.00005 0.00006 1.87679 A31 1.92988 0.00000 -0.00001 -0.00001 -0.00003 1.92986 A32 1.95162 0.00000 0.00002 -0.00001 0.00000 1.95162 A33 1.94362 0.00000 0.00000 0.00004 0.00004 1.94366 A34 1.87376 0.00000 0.00000 -0.00001 -0.00001 1.87375 A35 1.88174 0.00000 -0.00002 -0.00003 -0.00005 1.88169 A36 1.88013 0.00000 0.00002 0.00002 0.00004 1.88017 A37 2.10197 0.00000 0.00002 0.00000 0.00002 2.10199 A38 2.13478 0.00000 -0.00002 -0.00002 -0.00004 2.13475 A39 2.04643 0.00000 0.00000 0.00002 0.00002 2.04645 A40 2.12245 0.00000 0.00000 -0.00001 -0.00001 2.12245 A41 2.09192 0.00000 0.00000 0.00001 0.00000 2.09193 A42 2.06881 0.00000 0.00000 0.00000 0.00001 2.06881 A43 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09361 A44 2.09405 0.00000 0.00000 0.00000 -0.00001 2.09405 A45 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A46 2.08773 0.00000 -0.00001 0.00002 0.00001 2.08774 A47 2.09731 0.00000 0.00000 -0.00001 0.00000 2.09730 A48 2.09815 0.00000 0.00001 -0.00001 -0.00001 2.09814 A49 2.09507 0.00000 0.00000 -0.00001 0.00000 2.09506 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A51 2.09256 0.00000 0.00000 0.00001 0.00000 2.09257 A52 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12106 A53 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A54 2.07166 0.00000 0.00000 0.00001 0.00001 2.07168 A55 1.92400 0.00000 -0.00001 -0.00001 -0.00001 1.92398 A56 1.93007 0.00000 0.00002 0.00000 0.00003 1.93009 A57 1.98724 0.00000 0.00000 -0.00003 -0.00002 1.98721 A58 1.85368 0.00000 -0.00001 0.00003 0.00002 1.85370 A59 1.88017 0.00000 0.00001 0.00001 0.00002 1.88019 A60 1.88307 0.00000 -0.00002 -0.00001 -0.00002 1.88304 D1 0.01729 -0.00021 0.00015 0.00010 0.00025 0.01754 D2 -3.12447 0.00022 0.00007 0.00022 0.00029 -3.12418 D3 -3.13644 -0.00022 0.00014 -0.00014 0.00000 -3.13644 D4 0.00498 0.00022 0.00006 -0.00002 0.00004 0.00502 D5 2.10817 0.00000 0.00042 -0.00131 -0.00090 2.10727 D6 -2.13046 0.00000 0.00041 -0.00128 -0.00087 -2.13133 D7 -0.00700 0.00000 0.00041 -0.00130 -0.00090 -0.00789 D8 -1.02149 0.00000 0.00043 -0.00107 -0.00065 -1.02214 D9 1.02307 0.00000 0.00042 -0.00104 -0.00062 1.02245 D10 -3.13666 0.00000 0.00042 -0.00107 -0.00065 -3.13731 D11 2.44346 0.00084 0.00000 0.00000 0.00000 2.44346 D12 0.37275 0.00043 0.00002 -0.00004 -0.00002 0.37273 D13 -1.88349 0.00044 -0.00006 0.00013 0.00007 -1.88342 D14 -0.69797 0.00041 0.00008 -0.00012 -0.00003 -0.69801 D15 -2.76868 0.00001 0.00010 -0.00015 -0.00006 -2.76873 D16 1.25826 0.00002 0.00002 0.00001 0.00003 1.25830 D17 0.82848 0.00010 -0.00037 -0.00014 -0.00050 0.82798 D18 2.91311 0.00010 -0.00036 -0.00014 -0.00050 2.91261 D19 -1.28714 0.00010 -0.00037 -0.00017 -0.00054 -1.28768 D20 -1.23494 -0.00015 -0.00027 -0.00014 -0.00041 -1.23535 D21 0.84969 -0.00015 -0.00026 -0.00014 -0.00040 0.84929 D22 2.93262 -0.00015 -0.00027 -0.00017 -0.00044 2.93218 D23 3.06670 0.00005 -0.00029 -0.00026 -0.00055 3.06615 D24 -1.13185 0.00005 -0.00028 -0.00027 -0.00055 -1.13240 D25 0.95108 0.00005 -0.00029 -0.00030 -0.00059 0.95049 D26 1.21959 0.00008 0.00000 -0.00047 -0.00047 1.21912 D27 -0.88235 0.00008 -0.00002 -0.00047 -0.00049 -0.88284 D28 -2.95512 0.00008 -0.00005 -0.00047 -0.00052 -2.95564 D29 -3.09617 -0.00012 -0.00011 -0.00043 -0.00054 -3.09670 D30 1.08508 -0.00012 -0.00012 -0.00044 -0.00056 1.08452 D31 -0.98769 -0.00012 -0.00015 -0.00044 -0.00059 -0.98827 D32 -1.09548 0.00004 -0.00003 -0.00035 -0.00038 -1.09586 D33 3.08577 0.00004 -0.00004 -0.00036 -0.00040 3.08537 D34 1.01300 0.00005 -0.00007 -0.00036 -0.00043 1.01257 D35 -3.08348 0.00000 0.00016 0.00017 0.00033 -3.08315 D36 -1.00327 0.00000 0.00020 0.00016 0.00036 -1.00291 D37 1.08644 0.00000 0.00019 0.00019 0.00038 1.08683 D38 -0.97931 0.00000 0.00016 0.00019 0.00035 -0.97896 D39 1.10089 0.00000 0.00020 0.00019 0.00039 1.10128 D40 -3.09257 0.00000 0.00019 0.00022 0.00041 -3.09217 D41 1.11076 0.00000 0.00019 0.00019 0.00038 1.11114 D42 -3.09221 0.00000 0.00023 0.00018 0.00041 -3.09180 D43 -1.00250 0.00000 0.00022 0.00021 0.00043 -1.00206 D44 -3.10463 0.00000 -0.00002 0.00036 0.00035 -3.10429 D45 -1.01767 0.00000 -0.00002 0.00034 0.00032 -1.01735 D46 1.08680 0.00000 0.00002 0.00039 0.00040 1.08720 D47 1.07206 0.00000 0.00000 0.00038 0.00039 1.07244 D48 -3.12416 0.00000 0.00000 0.00036 0.00036 -3.12380 D49 -1.01970 0.00000 0.00003 0.00041 0.00044 -1.01926 D50 -1.03481 0.00000 0.00000 0.00037 0.00037 -1.03444 D51 1.05216 0.00000 0.00000 0.00034 0.00034 1.05250 D52 -3.12656 0.00000 0.00003 0.00039 0.00042 -3.12614 D53 1.06018 0.00000 -0.00056 -0.00189 -0.00245 1.05773 D54 -2.08141 0.00000 -0.00062 -0.00209 -0.00271 -2.08412 D55 -3.11956 0.00000 -0.00061 -0.00193 -0.00254 -3.12209 D56 0.02203 0.00000 -0.00066 -0.00213 -0.00280 0.01924 D57 -1.02235 0.00000 -0.00058 -0.00192 -0.00250 -1.02485 D58 2.11923 0.00000 -0.00063 -0.00212 -0.00276 2.11648 D59 -3.14117 0.00000 -0.00003 -0.00021 -0.00025 -3.14142 D60 0.00159 0.00000 -0.00008 -0.00022 -0.00030 0.00129 D61 0.00043 0.00000 0.00002 -0.00002 0.00000 0.00043 D62 -3.14000 0.00000 -0.00003 -0.00002 -0.00005 -3.14005 D63 -3.14067 0.00000 0.00004 0.00023 0.00028 -3.14039 D64 -0.00104 0.00000 0.00007 0.00025 0.00032 -0.00072 D65 0.00092 0.00000 -0.00001 0.00003 0.00003 0.00094 D66 3.14055 0.00000 0.00002 0.00005 0.00006 3.14062 D67 -0.00097 0.00000 0.00000 -0.00003 -0.00003 -0.00101 D68 3.14143 0.00000 -0.00004 0.00001 -0.00003 3.14141 D69 3.13947 0.00000 0.00004 -0.00003 0.00002 3.13948 D70 -0.00131 0.00000 0.00001 0.00001 0.00002 -0.00129 D71 0.00018 0.00000 -0.00002 0.00007 0.00004 0.00022 D72 -3.14102 0.00000 -0.00001 0.00003 0.00002 -3.14100 D73 3.14095 0.00000 0.00001 0.00003 0.00004 3.14099 D74 -0.00025 0.00000 0.00002 -0.00001 0.00001 -0.00023 D75 0.00114 0.00000 0.00003 -0.00005 -0.00002 0.00112 D76 -3.14073 0.00000 0.00000 -0.00006 -0.00005 -3.14078 D77 -3.14085 0.00000 0.00002 -0.00002 0.00000 -3.14084 D78 0.00047 0.00000 -0.00001 -0.00002 -0.00003 0.00044 D79 -0.00171 0.00000 -0.00002 0.00000 -0.00002 -0.00173 D80 -3.14137 0.00000 -0.00004 -0.00001 -0.00006 -3.14142 D81 3.14016 0.00000 0.00001 0.00000 0.00002 3.14017 D82 0.00050 0.00000 -0.00001 -0.00001 -0.00002 0.00048 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008335 0.001800 NO RMS Displacement 0.001732 0.001200 NO Predicted change in Energy=-2.573467D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084595 0.191832 -0.073003 2 6 0 1.012698 0.942537 0.542794 3 6 0 1.938506 0.696721 1.710927 4 1 0 2.898119 1.161563 1.430636 5 6 0 2.257022 -0.763609 2.087447 6 1 0 2.526234 -1.353385 1.202886 7 1 0 3.103586 -0.793719 2.781909 8 1 0 1.420565 -1.268997 2.581545 9 14 0 1.334603 1.710859 3.235649 10 6 0 -0.281682 0.982253 3.894742 11 1 0 -0.679149 1.575815 4.726501 12 1 0 -1.037126 0.975378 3.100616 13 1 0 -0.164231 -0.048663 4.247617 14 6 0 1.055119 3.516424 2.731897 15 1 0 0.747554 4.114745 3.597612 16 1 0 1.966457 3.972209 2.326287 17 1 0 0.271843 3.601706 1.970085 18 6 0 2.679164 1.649947 4.570787 19 6 0 3.965717 2.161985 4.311794 20 6 0 4.973311 2.129553 5.276100 21 6 0 4.716842 1.580678 6.534498 22 6 0 3.450965 1.067336 6.817830 23 6 0 2.448470 1.102520 5.845658 24 1 0 1.469619 0.696448 6.089953 25 1 0 3.243103 0.639024 7.795377 26 1 0 5.499301 1.554137 7.288671 27 1 0 5.957138 2.532195 5.047670 28 1 0 4.190430 2.597068 3.338990 29 6 0 -0.401241 -1.206881 0.196323 30 1 0 -1.480343 -1.200976 0.404647 31 1 0 -0.263459 -1.841286 -0.690461 32 1 0 0.095952 -1.692139 1.035498 33 1 0 -0.422943 0.670113 -0.912782 34 1 0 1.137846 1.943253 0.124763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.621889 1.510655 0.000000 4 H 3.334250 2.095483 1.102497 0.000000 5 C 3.209337 2.616339 1.541358 2.132767 0.000000 6 H 3.158668 2.828033 2.192365 2.552476 1.096704 7 H 4.270379 3.521369 2.173897 2.385641 1.095379 8 H 3.311414 3.035415 2.211399 3.068449 1.095084 9 Si 3.849304 2.818760 1.928199 2.450384 2.879621 10 C 4.062256 3.593404 3.127269 4.026799 3.572025 11 H 5.053113 4.557059 4.088840 4.881719 4.588966 12 H 3.456018 3.278004 3.295948 4.278978 3.860310 13 H 4.334456 4.011652 3.378150 4.333361 3.322641 14 C 4.456714 3.379182 3.126256 3.261181 4.492056 15 H 5.413149 4.411929 4.081769 4.247588 5.325169 16 H 4.856876 3.642721 3.332907 3.093528 4.750731 17 H 3.979511 3.107604 3.359146 3.625276 4.796945 18 C 5.515675 4.416137 3.104193 3.185437 3.488615 19 C 6.178273 4.940925 3.608475 3.231359 4.052957 20 C 7.501147 6.284875 4.896275 4.475603 5.090788 21 C 8.188142 7.073078 5.636256 5.434411 5.596665 22 C 7.718972 6.733261 5.339040 5.416307 5.210987 23 C 6.437997 5.496126 4.185778 4.438253 4.200385 24 H 6.336794 5.571383 4.404058 4.895527 4.332646 25 H 8.490439 7.593866 6.223009 6.395467 5.959883 26 H 9.239543 8.124686 6.672755 6.421591 6.552637 27 H 8.135438 6.875203 5.536445 4.931446 5.772010 28 H 5.855317 4.544686 3.366463 2.715245 4.074135 29 C 1.504982 2.596009 3.375224 4.244860 3.292294 30 H 2.148743 3.290743 4.122639 5.079880 4.122014 31 H 2.153129 3.301388 4.129987 4.848890 3.902689 32 H 2.185920 2.832790 3.091579 4.018941 2.576623 33 H 1.091594 2.062518 3.530014 4.094214 4.270731 34 H 2.053272 1.091717 2.170441 2.326995 3.525873 6 7 8 9 10 6 H 0.000000 7 H 1.771969 0.000000 8 H 1.769273 1.760283 0.000000 9 Si 3.865450 3.099693 3.052012 0.000000 10 C 4.537145 3.981522 3.112917 1.891467 0.000000 11 H 5.592008 4.868800 4.135527 2.509198 1.096412 12 H 4.660692 4.514064 3.368515 2.486818 1.096074 13 H 4.267468 3.658147 2.603188 2.523192 1.095948 14 C 5.311977 4.772427 4.801709 1.895242 3.092130 15 H 6.228873 5.505387 5.519965 2.500862 3.310607 16 H 5.471502 4.920846 5.275736 2.517912 4.056355 17 H 5.497617 5.291275 5.041546 2.511257 3.297306 18 C 4.515102 3.058059 3.749852 1.895824 3.109576 19 C 4.908691 3.438023 4.609034 2.878257 4.427877 20 C 5.891529 4.273450 5.606493 4.192725 5.553323 21 C 6.467888 4.724646 5.883190 4.726404 5.684336 22 C 6.184061 4.457898 5.246626 4.210123 4.741765 23 C 5.252889 3.662165 4.163545 2.902227 3.357718 24 H 5.403857 3.979146 4.021729 3.032212 2.822710 25 H 6.924199 5.216041 5.843477 5.057897 5.268479 26 H 7.370861 5.618076 6.838363 5.813455 6.727970 27 H 6.453774 4.933369 6.411811 5.032479 6.531036 28 H 4.789423 3.604026 4.815841 2.991955 4.787094 29 C 3.099152 4.374903 3.002020 4.556738 4.299407 30 H 4.088163 5.179734 3.627504 4.941384 4.287661 31 H 3.406640 4.948914 3.724175 5.530450 5.384867 32 H 2.459480 3.592071 2.079402 4.237371 3.933225 33 H 4.155507 5.313187 4.401022 4.624024 4.819717 34 H 3.736013 4.291337 4.053919 3.125753 4.141415 11 12 13 14 15 11 H 0.000000 12 H 1.769795 0.000000 13 H 1.770141 1.768111 0.000000 14 C 3.279039 3.312153 4.061288 0.000000 15 H 3.123466 3.645232 4.311360 1.096379 0.000000 16 H 4.301507 4.313014 4.939509 1.096721 1.767005 17 H 3.550556 3.144694 4.324639 1.095971 1.771540 18 C 3.362739 4.053056 3.327854 3.082657 3.279241 19 C 4.700038 5.282369 4.684821 3.578011 3.831436 20 C 5.706048 6.495399 5.674217 4.873254 4.961384 21 C 5.690835 6.728008 5.631115 5.622731 5.549960 22 C 4.657258 5.828302 4.573958 5.332257 5.192778 23 C 3.355372 4.438558 3.271874 4.178979 4.125571 24 H 2.692488 3.911229 2.572714 4.404613 4.291608 25 H 5.067509 6.361940 4.966834 6.221378 5.994134 26 H 6.688680 7.784578 6.625147 6.660744 6.539093 27 H 6.712534 7.425256 6.691193 5.510109 5.634439 28 H 5.165360 5.478507 5.175767 3.323244 3.771422 29 C 5.323827 3.688023 4.220263 5.555153 6.419361 30 H 5.199125 3.493023 4.222369 5.839394 6.589039 31 H 6.418166 4.785856 5.254328 6.492784 7.408375 32 H 4.990372 3.558683 3.617516 5.561196 6.380354 33 H 5.717294 4.071581 5.216636 4.854878 5.794757 34 H 4.961096 3.810904 4.760363 3.046122 4.114411 16 17 18 19 20 16 H 0.000000 17 H 1.770838 0.000000 18 C 3.307360 4.045764 0.000000 19 C 3.349058 4.604465 1.408715 0.000000 20 C 4.597602 5.933023 2.447569 1.395057 0.000000 21 C 5.567143 6.684044 2.830741 2.417131 1.396641 22 C 5.551217 6.326965 2.446286 2.782705 2.413043 23 C 4.566555 5.099382 1.406482 2.403590 2.784603 24 H 5.014244 5.181554 2.163337 3.397080 3.871951 25 H 6.530766 7.179130 3.426073 3.870005 3.400302 26 H 6.553878 7.733448 3.917812 3.403404 2.158289 27 H 5.040348 6.552706 3.427957 2.155070 1.087298 28 H 2.804039 4.270658 2.167552 1.089100 2.140997 29 C 6.079943 5.169311 6.065171 6.881619 8.113059 30 H 6.506533 5.346635 6.541100 7.498992 8.744892 31 H 6.918816 6.082040 6.966238 7.676891 8.876439 32 H 6.103258 5.378586 5.508248 6.368945 7.508439 33 H 5.206212 4.169878 6.375945 6.984426 8.339771 34 H 3.106439 2.627858 4.714744 5.057264 6.425089 21 22 23 24 25 21 C 0.000000 22 C 1.395078 0.000000 23 C 2.418398 1.396908 0.000000 24 H 3.394693 2.143151 1.087531 0.000000 25 H 2.156023 1.087316 2.155847 2.461100 0.000000 26 H 1.087071 2.157394 3.404969 4.290792 2.486888 27 H 2.157400 3.400026 3.871886 4.959248 4.301160 28 H 3.394323 3.871591 3.398747 4.310796 4.958906 29 C 8.610327 7.990989 6.735664 6.469749 8.627528 30 H 9.149742 8.401902 7.095510 6.680210 8.962111 31 H 9.418773 8.867438 7.664294 7.444304 9.510908 32 H 7.893223 7.232301 6.040041 5.756720 7.812480 33 H 9.094422 8.656057 7.355848 7.254019 9.448434 34 H 7.350196 7.135467 5.929014 6.103121 8.060486 26 27 28 29 30 26 H 0.000000 27 H 2.487629 0.000000 28 H 4.289619 2.458669 0.000000 29 C 9.630214 8.828660 6.740165 0.000000 30 H 10.183117 9.529447 7.429211 1.099043 0.000000 31 H 10.411765 9.526243 7.468105 1.099018 1.757858 32 H 8.879001 8.264141 6.361456 1.089445 1.767462 33 H 10.154719 8.927473 6.563073 2.180296 2.520851 34 H 8.396147 6.914292 4.480736 3.506744 4.101150 31 32 33 34 31 H 0.000000 32 H 1.769281 0.000000 33 H 2.526259 3.105685 0.000000 34 H 4.117157 3.889866 2.265712 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767045 0.3173360 0.3106244 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.8359295026 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000020 0.000115 -0.000097 Rot= 1.000000 0.000006 0.000016 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) = -796.936303430 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 -0.000816219 0.000403819 0.000727325 2 6 0.001251936 -0.000475544 -0.001093578 3 6 -0.000118602 -0.000854105 -0.000083860 4 1 -0.000316381 0.000925844 0.000446703 5 6 0.000002617 0.000003617 -0.000004239 6 1 0.000001727 0.000001024 -0.000000353 7 1 0.000002699 0.000000889 -0.000000046 8 1 0.000003797 -0.000000933 0.000000876 9 14 -0.000003761 -0.000000526 -0.000000810 10 6 -0.000001039 -0.000004000 -0.000000485 11 1 0.000000335 -0.000003684 -0.000000037 12 1 0.000000062 -0.000003264 0.000000365 13 1 0.000001204 -0.000002608 -0.000000111 14 6 -0.000001989 -0.000002117 0.000000834 15 1 -0.000004915 -0.000000777 0.000001466 16 1 -0.000004901 0.000000752 0.000001486 17 1 -0.000004084 -0.000001321 0.000001744 18 6 0.000002193 0.000001001 -0.000000431 19 6 -0.000003572 0.000001144 0.000000083 20 6 -0.000000761 0.000002955 0.000001668 21 6 -0.000000090 0.000004531 -0.000001010 22 6 -0.000001995 -0.000000333 -0.000000617 23 6 -0.000000755 -0.000000620 0.000002387 24 1 0.000001897 -0.000000682 -0.000000681 25 1 0.000000869 0.000000614 0.000000133 26 1 -0.000000824 0.000003819 0.000000727 27 1 -0.000002481 0.000005253 0.000000852 28 1 -0.000003111 0.000003931 -0.000000248 29 6 0.000005806 -0.000001733 0.000000174 30 1 0.000001423 -0.000003316 -0.000000524 31 1 0.000004481 -0.000001598 -0.000000271 32 1 0.000005244 -0.000002095 -0.000001124 33 1 0.000000860 -0.000000531 0.000000360 34 1 -0.000001669 0.000000594 0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251936 RMS 0.000247647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836022 RMS 0.000101076 Search for a local minimum. Step number 5 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 4 5 DE= -3.13D-08 DEPred=-2.57D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.26D-03 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00027 0.00105 0.00109 0.00138 0.00206 Eigenvalues --- 0.00392 0.01248 0.01314 0.01890 0.01998 Eigenvalues --- 0.02080 0.02137 0.02149 0.02241 0.02318 Eigenvalues --- 0.02353 0.02460 0.02539 0.02862 0.02928 Eigenvalues --- 0.03215 0.03397 0.03839 0.04093 0.05029 Eigenvalues --- 0.05104 0.05202 0.05358 0.05457 0.05603 Eigenvalues --- 0.06906 0.06945 0.08551 0.09602 0.11836 Eigenvalues --- 0.12067 0.13061 0.13563 0.13808 0.14252 Eigenvalues --- 0.14710 0.15026 0.15224 0.15528 0.15928 Eigenvalues --- 0.15981 0.15997 0.16004 0.16046 0.16095 Eigenvalues --- 0.16225 0.16395 0.16537 0.16659 0.17398 Eigenvalues --- 0.18126 0.18611 0.19182 0.19814 0.20015 Eigenvalues --- 0.20369 0.21996 0.22014 0.23311 0.28414 Eigenvalues --- 0.29755 0.32685 0.33693 0.33787 0.33868 Eigenvalues --- 0.33956 0.34025 0.34073 0.34096 0.34118 Eigenvalues --- 0.34252 0.34300 0.34451 0.34517 0.34713 Eigenvalues --- 0.34799 0.34972 0.35077 0.35128 0.35132 Eigenvalues --- 0.35149 0.35159 0.41307 0.41391 0.43509 Eigenvalues --- 0.45477 0.45658 0.46037 0.46607 0.62818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.74039609D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21083 -0.19700 -0.00363 -0.01020 Iteration 1 RMS(Cart)= 0.00050822 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 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 2.53825 0.00000 0.00000 0.00000 0.00000 2.53825 R2 2.84400 0.00000 0.00000 0.00000 0.00000 2.84400 R3 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R4 2.85473 0.00000 0.00002 0.00000 0.00002 2.85474 R5 2.06305 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 R7 2.91274 0.00000 -0.00001 0.00000 -0.00001 2.91274 R8 3.64377 0.00000 -0.00001 0.00000 -0.00001 3.64376 R9 2.07247 0.00000 0.00000 -0.00001 0.00000 2.07247 R10 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R11 2.06941 0.00000 0.00000 0.00000 0.00001 2.06941 R12 3.57435 0.00000 0.00000 0.00000 0.00000 3.57435 R13 3.58149 0.00000 0.00001 0.00000 0.00000 3.58149 R14 3.58259 0.00000 0.00000 0.00001 0.00001 3.58260 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R17 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 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 2.07108 0.00000 0.00000 0.00000 0.00000 2.07109 R21 2.66209 0.00000 0.00000 -0.00001 -0.00001 2.66208 R22 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R25 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05514 0.00000 0.00000 0.00000 -0.00001 2.05513 R32 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R33 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R34 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.29221 -0.00001 0.00000 -0.00003 -0.00003 2.29219 A2 2.01428 0.00000 -0.00001 0.00001 0.00000 2.01428 A3 1.97664 0.00000 0.00001 0.00002 0.00003 1.97666 A4 2.32819 -0.00001 -0.00002 0.00000 -0.00002 2.32817 A5 1.99981 0.00000 0.00001 0.00000 0.00001 1.99982 A6 1.95519 0.00000 0.00001 -0.00001 0.00000 1.95519 A7 1.84235 -0.00001 -0.00002 0.00001 -0.00001 1.84234 A8 2.05975 0.00008 -0.00002 0.00001 -0.00001 2.05973 A9 1.91127 -0.00009 0.00002 0.00001 0.00002 1.91129 A10 1.85636 0.00028 0.00003 -0.00002 0.00001 1.85637 A11 1.82542 -0.00031 -0.00001 -0.00001 -0.00002 1.82541 A12 1.94965 0.00001 0.00000 0.00000 0.00001 1.94966 A13 1.94250 0.00000 0.00001 0.00000 0.00001 1.94251 A14 1.91837 0.00000 0.00002 -0.00001 0.00001 1.91839 A15 1.97102 0.00000 -0.00001 0.00001 0.00000 1.97102 A16 1.88269 0.00000 -0.00002 0.00001 0.00000 1.88268 A17 1.87888 0.00000 0.00000 -0.00001 0.00000 1.87888 A18 1.86668 0.00000 -0.00001 -0.00001 -0.00002 1.86666 A19 1.91832 0.00000 0.00001 0.00004 0.00004 1.91837 A20 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A21 1.89427 0.00000 -0.00001 -0.00003 -0.00003 1.89424 A22 1.91090 0.00000 0.00001 -0.00003 -0.00002 1.91088 A23 1.92651 0.00000 -0.00001 0.00001 0.00000 1.92651 A24 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A25 1.94505 0.00000 0.00000 -0.00003 -0.00002 1.94503 A26 1.91655 0.00000 0.00002 -0.00001 0.00001 1.91656 A27 1.96380 0.00000 -0.00003 0.00003 0.00000 1.96380 A28 1.87882 0.00000 -0.00001 0.00000 -0.00001 1.87881 A29 1.87951 0.00000 0.00000 0.00000 0.00000 1.87951 A30 1.87679 0.00000 0.00001 0.00001 0.00002 1.87682 A31 1.92986 0.00000 -0.00001 0.00000 -0.00001 1.92985 A32 1.95162 0.00000 0.00000 0.00000 0.00000 1.95163 A33 1.94366 0.00000 0.00001 0.00000 0.00001 1.94367 A34 1.87375 0.00000 0.00000 0.00000 0.00000 1.87375 A35 1.88169 0.00000 -0.00001 0.00000 -0.00001 1.88167 A36 1.88017 0.00000 0.00001 0.00000 0.00001 1.88018 A37 2.10199 0.00000 0.00001 0.00000 0.00000 2.10199 A38 2.13475 0.00000 -0.00001 0.00000 0.00000 2.13474 A39 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A40 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A41 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A42 2.06881 0.00000 0.00000 0.00001 0.00001 2.06882 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A46 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09555 A51 2.09257 0.00000 0.00000 0.00001 0.00001 2.09257 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A54 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A55 1.92398 0.00000 0.00001 -0.00001 0.00000 1.92398 A56 1.93009 0.00000 0.00000 0.00001 0.00001 1.93010 A57 1.98721 0.00000 0.00000 -0.00001 -0.00001 1.98720 A58 1.85370 0.00000 0.00000 0.00001 0.00001 1.85370 A59 1.88019 0.00000 0.00001 0.00000 0.00001 1.88020 A60 1.88304 0.00000 -0.00001 0.00000 -0.00001 1.88303 D1 0.01754 -0.00022 0.00000 0.00000 -0.00001 0.01753 D2 -3.12418 0.00022 0.00002 0.00001 0.00003 -3.12415 D3 -3.13644 -0.00022 -0.00002 0.00000 -0.00002 -3.13646 D4 0.00502 0.00022 0.00001 0.00001 0.00002 0.00504 D5 2.10727 0.00000 -0.00018 0.00015 -0.00004 2.10724 D6 -2.13133 0.00000 -0.00018 0.00016 -0.00003 -2.13135 D7 -0.00789 0.00000 -0.00020 0.00016 -0.00004 -0.00793 D8 -1.02214 0.00000 -0.00017 0.00014 -0.00003 -1.02217 D9 1.02245 0.00000 -0.00017 0.00015 -0.00002 1.02243 D10 -3.13731 0.00000 -0.00019 0.00016 -0.00003 -3.13733 D11 2.44346 0.00084 0.00000 0.00000 0.00000 2.44346 D12 0.37273 0.00044 -0.00001 0.00002 0.00001 0.37274 D13 -1.88342 0.00044 -0.00001 0.00000 -0.00001 -1.88343 D14 -0.69801 0.00041 -0.00002 -0.00001 -0.00003 -0.69804 D15 -2.76873 0.00001 -0.00003 0.00001 -0.00003 -2.76876 D16 1.25830 0.00001 -0.00003 -0.00001 -0.00005 1.25825 D17 0.82798 0.00010 -0.00011 -0.00012 -0.00023 0.82775 D18 2.91261 0.00010 -0.00010 -0.00012 -0.00022 2.91239 D19 -1.28768 0.00010 -0.00011 -0.00013 -0.00024 -1.28792 D20 -1.23535 -0.00015 -0.00009 -0.00013 -0.00022 -1.23557 D21 0.84929 -0.00015 -0.00009 -0.00012 -0.00020 0.84908 D22 2.93218 -0.00015 -0.00009 -0.00013 -0.00022 2.93195 D23 3.06615 0.00005 -0.00010 -0.00010 -0.00021 3.06594 D24 -1.13240 0.00005 -0.00010 -0.00010 -0.00019 -1.13260 D25 0.95049 0.00005 -0.00010 -0.00011 -0.00021 0.95028 D26 1.21912 0.00008 -0.00016 0.00001 -0.00015 1.21897 D27 -0.88284 0.00008 -0.00017 0.00001 -0.00016 -0.88300 D28 -2.95564 0.00008 -0.00017 0.00002 -0.00015 -2.95578 D29 -3.09670 -0.00012 -0.00018 0.00002 -0.00016 -3.09687 D30 1.08452 -0.00012 -0.00019 0.00002 -0.00017 1.08435 D31 -0.98827 -0.00012 -0.00019 0.00003 -0.00016 -0.98843 D32 -1.09586 0.00004 -0.00015 -0.00001 -0.00016 -1.09602 D33 3.08537 0.00004 -0.00016 -0.00001 -0.00017 3.08520 D34 1.01257 0.00004 -0.00015 0.00000 -0.00015 1.01242 D35 -3.08315 0.00000 -0.00002 0.00000 -0.00002 -3.08317 D36 -1.00291 0.00000 -0.00001 -0.00002 -0.00003 -1.00294 D37 1.08683 0.00000 0.00000 0.00000 0.00000 1.08683 D38 -0.97896 0.00000 -0.00001 0.00002 0.00001 -0.97895 D39 1.10128 0.00000 -0.00001 -0.00001 -0.00001 1.10127 D40 -3.09217 0.00000 0.00000 0.00002 0.00002 -3.09214 D41 1.11114 0.00000 -0.00001 0.00001 0.00000 1.11114 D42 -3.09180 0.00000 0.00000 -0.00002 -0.00002 -3.09182 D43 -1.00206 0.00000 0.00001 0.00001 0.00001 -1.00205 D44 -3.10429 0.00000 0.00006 0.00006 0.00012 -3.10417 D45 -1.01735 0.00000 0.00006 0.00005 0.00011 -1.01724 D46 1.08720 0.00000 0.00008 0.00006 0.00013 1.08733 D47 1.07244 0.00000 0.00005 0.00002 0.00007 1.07252 D48 -3.12380 0.00000 0.00004 0.00002 0.00006 -3.12374 D49 -1.01926 0.00000 0.00007 0.00002 0.00009 -1.01917 D50 -1.03444 0.00000 0.00005 0.00003 0.00008 -1.03435 D51 1.05250 0.00000 0.00005 0.00003 0.00007 1.05257 D52 -3.12614 0.00000 0.00007 0.00003 0.00010 -3.12604 D53 1.05773 0.00000 -0.00048 -0.00023 -0.00072 1.05702 D54 -2.08412 0.00000 -0.00053 -0.00025 -0.00078 -2.08490 D55 -3.12209 0.00000 -0.00048 -0.00020 -0.00068 -3.12278 D56 0.01924 0.00000 -0.00053 -0.00022 -0.00075 0.01849 D57 -1.02485 0.00000 -0.00048 -0.00022 -0.00070 -1.02555 D58 2.11648 0.00000 -0.00053 -0.00024 -0.00077 2.11571 D59 -3.14142 0.00000 -0.00004 -0.00002 -0.00007 -3.14149 D60 0.00129 0.00000 -0.00006 -0.00001 -0.00006 0.00123 D61 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D62 -3.14005 0.00000 -0.00001 0.00001 0.00000 -3.14005 D63 -3.14039 0.00000 0.00005 0.00002 0.00007 -3.14033 D64 -0.00072 0.00000 0.00006 0.00002 0.00008 -0.00064 D65 0.00094 0.00000 0.00000 0.00000 0.00001 0.00095 D66 3.14062 0.00000 0.00001 0.00000 0.00001 3.14063 D67 -0.00101 0.00000 -0.00001 0.00001 0.00000 -0.00101 D68 3.14141 0.00000 -0.00001 0.00001 0.00001 3.14141 D69 3.13948 0.00000 0.00000 -0.00001 -0.00001 3.13948 D70 -0.00129 0.00000 0.00000 -0.00001 0.00000 -0.00129 D71 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 D72 -3.14100 0.00000 0.00000 0.00000 0.00001 -3.14100 D73 3.14099 0.00000 0.00001 -0.00001 0.00000 3.14099 D74 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D75 0.00112 0.00000 0.00000 -0.00001 -0.00001 0.00111 D76 -3.14078 0.00000 -0.00001 0.00000 -0.00001 -3.14079 D77 -3.14084 0.00000 0.00000 -0.00001 -0.00001 -3.14085 D78 0.00044 0.00000 -0.00001 0.00000 0.00000 0.00044 D79 -0.00173 0.00000 0.00000 0.00001 0.00000 -0.00173 D80 -3.14142 0.00000 -0.00001 0.00001 -0.00001 -3.14143 D81 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D82 0.00048 0.00000 -0.00001 0.00000 -0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002504 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-3.352086D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084555 0.191809 -0.073001 2 6 0 1.012541 0.942675 0.542778 3 6 0 1.938469 0.696962 1.710848 4 1 0 2.897973 1.162016 1.430524 5 6 0 2.257286 -0.763334 2.087230 6 1 0 2.526336 -1.353056 1.202584 7 1 0 3.104038 -0.793366 2.781468 8 1 0 1.421036 -1.268853 2.581551 9 14 0 1.334501 1.710880 3.235685 10 6 0 -0.281744 0.982159 3.894743 11 1 0 -0.679183 1.575636 4.726577 12 1 0 -1.037221 0.975362 3.100650 13 1 0 -0.164252 -0.048785 4.247517 14 6 0 1.054921 3.516494 2.732158 15 1 0 0.747432 4.114710 3.597975 16 1 0 1.966205 3.972349 2.326508 17 1 0 0.271554 3.601853 1.970447 18 6 0 2.679104 1.649860 4.570782 19 6 0 3.965873 2.161215 4.311537 20 6 0 4.973475 2.128759 5.275836 21 6 0 4.716792 1.580546 6.534478 22 6 0 3.450696 1.067879 6.818060 23 6 0 2.448197 1.103084 5.845895 24 1 0 1.469176 0.697542 6.090379 25 1 0 3.242674 0.640082 7.795798 26 1 0 5.499254 1.553992 7.288649 27 1 0 5.957474 2.530870 5.047212 28 1 0 4.190747 2.595778 3.338537 29 6 0 -0.400942 -1.207024 0.196307 30 1 0 -1.480024 -1.201369 0.404752 31 1 0 -0.263111 -1.841361 -0.690518 32 1 0 0.096461 -1.692208 1.035400 33 1 0 -0.423149 0.670035 -0.912711 34 1 0 1.137441 1.943455 0.124826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343184 0.000000 3 C 2.621887 1.510664 0.000000 4 H 3.334248 2.095484 1.102499 0.000000 5 C 3.209308 2.616332 1.541355 2.132772 0.000000 6 H 3.158483 2.827950 2.192372 2.552579 1.096703 7 H 4.270344 3.521354 2.173904 2.385589 1.095380 8 H 3.311549 3.035510 2.211400 3.068441 1.095087 9 Si 3.849330 2.818784 1.928195 2.450368 2.879621 10 C 4.062243 3.593383 3.127312 4.026826 3.572188 11 H 5.053139 4.557054 4.088862 4.881710 4.589094 12 H 3.456067 3.278003 3.296027 4.279009 3.860553 13 H 4.334359 4.011599 3.378205 4.333442 3.322840 14 C 4.456912 3.379308 3.126259 3.261083 4.492054 15 H 5.413374 4.412065 4.081766 4.247478 5.325159 16 H 4.857030 3.642814 3.332862 3.093372 4.750651 17 H 3.979830 3.107817 3.359224 3.625245 4.797044 18 C 5.515643 4.416148 3.104155 3.185455 3.488477 19 C 6.177974 4.940703 3.608044 3.230951 4.052135 20 C 7.500892 6.284714 4.895962 4.475347 5.090098 21 C 8.188100 7.073106 5.636241 5.434485 5.596513 22 C 7.719140 6.733457 5.339291 5.416633 5.211365 23 C 6.438210 5.496352 4.186093 4.438612 4.200896 24 H 6.337207 5.571758 4.404603 4.896065 4.333645 25 H 8.490740 7.594166 6.223408 6.395933 5.960564 26 H 9.239501 8.124719 6.672747 6.421677 6.552489 27 H 8.135046 6.874929 5.535968 4.930998 5.771020 28 H 5.854782 4.544228 3.365654 2.714305 4.072797 29 C 1.504981 2.595994 3.375181 4.244819 3.292208 30 H 2.148744 3.290724 4.122578 5.079828 4.121905 31 H 2.153132 3.301389 4.129964 4.848871 3.902619 32 H 2.185912 2.832753 3.091498 4.018854 2.576494 33 H 1.091594 2.062519 3.530018 4.094220 4.270706 34 H 2.053283 1.091716 2.170451 2.327008 3.525875 6 7 8 9 10 6 H 0.000000 7 H 1.771967 0.000000 8 H 1.769272 1.760270 0.000000 9 Si 3.865446 3.099810 3.051915 0.000000 10 C 4.537208 3.981883 3.113036 1.891465 0.000000 11 H 5.592058 4.869125 4.135599 2.509178 1.096412 12 H 4.660807 4.514456 3.368827 2.486823 1.096073 13 H 4.267552 3.658609 2.603296 2.523189 1.095947 14 C 5.311985 4.772443 4.801695 1.895244 3.092109 15 H 6.228873 5.505405 5.519928 2.500860 3.310612 16 H 5.471462 4.920741 5.275648 2.517915 4.056337 17 H 5.497707 5.291377 5.041680 2.511267 3.297249 18 C 4.515042 3.058034 3.749489 1.895828 3.109578 19 C 4.907948 3.437065 4.608081 2.878260 4.427883 20 C 5.890918 4.272644 5.605602 4.192729 5.553327 21 C 6.467860 4.724566 5.882748 4.726406 5.684333 22 C 6.184573 4.458529 5.246699 4.210124 4.741755 23 C 5.253481 3.662972 4.163783 2.902229 3.357707 24 H 5.404912 3.980512 4.022549 3.032205 2.822684 25 H 6.925042 5.217040 5.843866 5.057901 5.268469 26 H 7.370845 5.617991 6.837915 5.813458 6.727966 27 H 6.452810 4.932164 6.410667 5.032484 6.531044 28 H 4.788095 3.602438 4.814530 2.991950 4.787099 29 C 3.098851 4.374821 3.002136 4.556725 4.299437 30 H 4.087844 5.179660 3.627556 4.941349 4.287623 31 H 3.406361 4.948806 3.724319 5.530448 5.384908 32 H 2.459119 3.591962 2.079498 4.237334 3.933335 33 H 4.155338 5.313149 4.401156 4.624054 4.819651 34 H 3.735984 4.291322 4.053992 3.125759 4.141311 11 12 13 14 15 11 H 0.000000 12 H 1.769790 0.000000 13 H 1.770140 1.768123 0.000000 14 C 3.278987 3.312129 4.061270 0.000000 15 H 3.123439 3.645247 4.311353 1.096381 0.000000 16 H 4.301470 4.312980 4.939498 1.096719 1.767003 17 H 3.550452 3.144631 4.324596 1.095971 1.771533 18 C 3.362718 4.053062 3.327848 3.082666 3.279206 19 C 4.700182 5.282372 4.684670 3.578388 3.831928 20 C 5.706153 6.495401 5.674098 4.873518 4.961719 21 C 5.690789 6.728008 5.631119 5.622707 5.549851 22 C 4.657040 5.828302 4.574110 5.331984 5.192279 23 C 3.355098 4.438561 3.272079 4.178651 4.125001 24 H 2.691924 3.911226 2.573175 4.404061 4.290691 25 H 5.067183 6.361944 4.967090 6.220970 5.993412 26 H 6.688629 7.784578 6.625155 6.660714 6.538972 27 H 6.712712 7.425259 6.691014 5.510532 5.635013 28 H 5.165614 5.478503 5.175517 3.323977 3.772384 29 C 5.323905 3.688207 4.220172 5.555332 6.419577 30 H 5.199161 3.493151 4.222150 5.839607 6.589305 31 H 6.418248 4.786036 5.254265 6.492961 7.408587 32 H 4.990512 3.558992 3.617528 5.561314 6.380505 33 H 5.717275 4.071533 5.216482 4.855110 5.795026 34 H 4.961001 3.810760 4.760254 3.046218 4.114514 16 17 18 19 20 16 H 0.000000 17 H 1.770844 0.000000 18 C 3.307407 4.045777 0.000000 19 C 3.349510 4.604794 1.408711 0.000000 20 C 4.597938 5.933268 2.447567 1.395059 0.000000 21 C 5.567177 6.684026 2.830738 2.417131 1.396640 22 C 5.551008 6.326715 2.446286 2.782706 2.413043 23 C 4.566298 5.099090 1.406483 2.403589 2.784603 24 H 5.013793 5.181039 2.163333 3.397075 3.871948 25 H 6.530429 7.178743 3.426075 3.870006 3.400301 26 H 6.553908 7.733424 3.917810 3.403406 2.158290 27 H 5.040865 6.553104 3.427955 2.155072 1.087297 28 H 2.804949 4.271292 2.167546 1.089101 2.141004 29 C 6.080054 5.169635 6.065024 6.881078 8.112548 30 H 6.506689 5.346997 6.540923 7.498516 8.744420 31 H 6.918925 6.082367 6.966100 7.676293 8.875871 32 H 6.103287 5.378852 5.508030 6.368225 7.507753 33 H 5.206422 4.170224 6.375949 6.984260 8.339637 34 H 3.106552 2.627996 4.714812 5.057272 6.425139 21 22 23 24 25 21 C 0.000000 22 C 1.395079 0.000000 23 C 2.418397 1.396907 0.000000 24 H 3.394692 2.143150 1.087528 0.000000 25 H 2.156022 1.087316 2.155850 2.461108 0.000000 26 H 1.087071 2.157394 3.404968 4.290791 2.486883 27 H 2.157398 3.400026 3.871885 4.959245 4.301156 28 H 3.394327 3.871593 3.398744 4.310787 4.958908 29 C 8.610121 7.991115 6.735877 6.470302 8.627863 30 H 9.149488 8.401906 7.095595 6.680569 8.962276 31 H 9.418570 8.867626 7.664571 7.444959 9.511344 32 H 7.892924 7.232437 6.040296 5.757436 7.812888 33 H 9.094429 8.656199 7.356012 7.254303 9.448666 34 H 7.350313 7.135627 5.929160 6.103292 8.060683 26 27 28 29 30 26 H 0.000000 27 H 2.487628 0.000000 28 H 4.289625 2.458680 0.000000 29 C 9.629997 8.827944 6.739327 0.000000 30 H 10.182847 9.528821 7.428531 1.099045 0.000000 31 H 10.411551 9.525421 7.467151 1.099017 1.757863 32 H 8.878688 8.263202 6.360381 1.089445 1.767468 33 H 10.154729 8.927247 6.562746 2.180313 2.520882 34 H 8.396276 6.914309 4.480641 3.506744 4.101147 31 32 33 34 31 H 0.000000 32 H 1.769275 0.000000 33 H 2.526280 3.105692 0.000000 34 H 4.117180 3.889837 2.265727 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1766557 0.3173410 0.3106309 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.8374277617 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000037 0.000035 -0.000025 Rot= 1.000000 0.000001 0.000003 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) = -796.936303433 A.U. after 6 cycles NFock= 6 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 -0.000812918 0.000405796 0.000729720 2 6 0.001250065 -0.000475057 -0.001088451 3 6 -0.000119221 -0.000851867 -0.000088610 4 1 -0.000317060 0.000924136 0.000445490 5 6 0.000003527 -0.000000491 -0.000000225 6 1 0.000002950 0.000002058 -0.000000746 7 1 0.000002180 0.000002356 -0.000000622 8 1 0.000003140 -0.000000691 -0.000000802 9 14 -0.000001460 -0.000000598 -0.000000929 10 6 0.000000578 -0.000002956 0.000000407 11 1 -0.000000732 -0.000004081 0.000000099 12 1 -0.000000044 -0.000004077 -0.000000095 13 1 0.000001113 -0.000003341 -0.000000331 14 6 -0.000004081 -0.000001255 0.000001795 15 1 -0.000004312 -0.000001515 0.000000949 16 1 -0.000004092 0.000000499 0.000001023 17 1 -0.000003569 -0.000001624 0.000000838 18 6 -0.000000917 0.000000805 0.000000728 19 6 -0.000001967 0.000002833 0.000000488 20 6 -0.000001303 0.000003509 0.000000755 21 6 -0.000000478 0.000003698 -0.000000292 22 6 -0.000000950 0.000000745 -0.000000156 23 6 0.000000406 -0.000000033 0.000000593 24 1 0.000000315 -0.000001542 0.000000131 25 1 0.000000449 0.000000441 -0.000000165 26 1 -0.000000901 0.000003688 0.000000174 27 1 -0.000002191 0.000005283 0.000000524 28 1 -0.000002294 0.000003477 0.000000525 29 6 0.000004382 -0.000002216 -0.000000489 30 1 0.000002737 -0.000003788 -0.000000810 31 1 0.000003775 -0.000001331 -0.000001123 32 1 0.000003775 -0.000001499 -0.000000853 33 1 0.000000389 -0.000001802 0.000000131 34 1 -0.000001291 0.000000439 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250065 RMS 0.000247184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836418 RMS 0.000101118 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.40D-09 DEPred=-3.35D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.00D-03 DXMaxT set to 7.43D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00026 0.00107 0.00110 0.00138 0.00210 Eigenvalues --- 0.00397 0.01225 0.01314 0.01899 0.01998 Eigenvalues --- 0.02080 0.02137 0.02149 0.02241 0.02323 Eigenvalues --- 0.02351 0.02464 0.02548 0.02840 0.02934 Eigenvalues --- 0.03199 0.03391 0.03769 0.04096 0.05005 Eigenvalues --- 0.05154 0.05196 0.05350 0.05461 0.05591 Eigenvalues --- 0.06919 0.06949 0.08546 0.09613 0.11858 Eigenvalues --- 0.12148 0.13034 0.13581 0.13796 0.14309 Eigenvalues --- 0.14715 0.15026 0.15229 0.15535 0.15925 Eigenvalues --- 0.15987 0.15997 0.16008 0.16044 0.16086 Eigenvalues --- 0.16227 0.16397 0.16548 0.16672 0.17397 Eigenvalues --- 0.18045 0.18602 0.19151 0.19798 0.20016 Eigenvalues --- 0.20367 0.21996 0.22014 0.23317 0.28739 Eigenvalues --- 0.29830 0.32699 0.33699 0.33785 0.33874 Eigenvalues --- 0.33963 0.34025 0.34073 0.34097 0.34119 Eigenvalues --- 0.34250 0.34309 0.34468 0.34516 0.34705 Eigenvalues --- 0.34788 0.34971 0.35079 0.35128 0.35133 Eigenvalues --- 0.35151 0.35168 0.41291 0.41400 0.43498 Eigenvalues --- 0.44902 0.45651 0.45945 0.46627 0.62821 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.68753226D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05500 -0.05496 -0.01132 0.00939 0.00188 Iteration 1 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 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 2.53825 0.00000 0.00000 0.00000 0.00000 2.53825 R2 2.84400 0.00000 0.00000 0.00000 0.00000 2.84400 R3 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R4 2.85474 0.00000 0.00000 0.00000 -0.00001 2.85473 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06305 R6 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 R7 2.91274 0.00000 0.00000 0.00001 0.00001 2.91274 R8 3.64376 0.00000 0.00000 0.00000 0.00000 3.64376 R9 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R10 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R11 2.06941 0.00000 0.00000 0.00000 0.00000 2.06942 R12 3.57435 0.00000 0.00000 0.00000 0.00000 3.57435 R13 3.58149 0.00000 0.00000 0.00000 0.00000 3.58149 R14 3.58260 0.00000 0.00000 0.00000 0.00000 3.58260 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R17 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 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 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R25 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R33 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R34 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.29219 0.00000 0.00000 0.00000 0.00000 2.29219 A2 2.01428 0.00000 0.00000 0.00000 0.00000 2.01428 A3 1.97666 0.00000 0.00000 0.00000 0.00000 1.97666 A4 2.32817 0.00000 0.00000 0.00000 0.00000 2.32817 A5 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A6 1.95519 0.00000 0.00000 0.00000 0.00000 1.95519 A7 1.84234 -0.00001 0.00001 0.00000 0.00000 1.84235 A8 2.05973 0.00008 0.00000 0.00000 0.00000 2.05974 A9 1.91129 -0.00010 0.00000 0.00000 0.00000 1.91129 A10 1.85637 0.00028 0.00000 0.00000 0.00000 1.85637 A11 1.82541 -0.00030 0.00000 0.00000 0.00000 1.82541 A12 1.94966 0.00001 0.00000 0.00000 0.00000 1.94966 A13 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A14 1.91839 0.00000 0.00000 0.00000 0.00000 1.91838 A15 1.97102 0.00000 0.00000 0.00000 0.00000 1.97102 A16 1.88268 0.00000 0.00000 0.00000 0.00000 1.88269 A17 1.87888 0.00000 0.00000 0.00000 0.00000 1.87888 A18 1.86666 0.00000 0.00000 0.00000 0.00000 1.86666 A19 1.91837 0.00000 0.00000 0.00000 0.00000 1.91837 A20 1.91460 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A22 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A23 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A24 1.89905 0.00000 0.00000 0.00000 -0.00001 1.89904 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A27 1.96380 0.00000 0.00000 0.00000 0.00000 1.96381 A28 1.87881 0.00000 0.00000 0.00000 0.00000 1.87881 A29 1.87951 0.00000 0.00000 0.00000 0.00000 1.87951 A30 1.87682 0.00000 0.00000 0.00000 0.00000 1.87682 A31 1.92985 0.00000 0.00000 0.00000 0.00000 1.92985 A32 1.95163 0.00000 0.00000 -0.00001 -0.00001 1.95162 A33 1.94367 0.00000 0.00000 0.00000 0.00000 1.94367 A34 1.87375 0.00000 0.00000 0.00000 0.00000 1.87375 A35 1.88167 0.00000 0.00000 0.00000 0.00000 1.88167 A36 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A37 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A38 2.13474 0.00000 0.00000 0.00000 0.00000 2.13474 A39 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A40 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A41 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A42 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A46 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A54 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 A55 1.92398 0.00000 0.00000 0.00000 0.00000 1.92399 A56 1.93010 0.00000 0.00000 0.00000 0.00000 1.93010 A57 1.98720 0.00000 0.00000 0.00000 0.00000 1.98720 A58 1.85370 0.00000 0.00000 0.00000 0.00000 1.85370 A59 1.88020 0.00000 0.00000 0.00000 0.00000 1.88020 A60 1.88303 0.00000 0.00000 0.00000 0.00000 1.88303 D1 0.01753 -0.00022 -0.00001 -0.00001 -0.00002 0.01752 D2 -3.12415 0.00022 0.00000 0.00000 0.00000 -3.12416 D3 -3.13646 -0.00022 -0.00001 0.00000 -0.00001 -3.13647 D4 0.00504 0.00022 0.00000 0.00000 0.00000 0.00504 D5 2.10724 0.00000 -0.00003 0.00001 -0.00002 2.10721 D6 -2.13135 0.00000 -0.00003 0.00000 -0.00003 -2.13138 D7 -0.00793 0.00000 -0.00003 0.00000 -0.00002 -0.00796 D8 -1.02217 0.00000 -0.00003 0.00000 -0.00003 -1.02219 D9 1.02243 0.00000 -0.00003 0.00000 -0.00003 1.02240 D10 -3.13733 0.00000 -0.00003 0.00000 -0.00003 -3.13736 D11 2.44346 0.00084 0.00000 0.00000 0.00000 2.44346 D12 0.37274 0.00044 0.00000 0.00000 0.00000 0.37274 D13 -1.88343 0.00044 0.00000 0.00000 0.00000 -1.88343 D14 -0.69804 0.00041 -0.00001 0.00000 -0.00001 -0.69805 D15 -2.76876 0.00001 -0.00001 0.00000 -0.00001 -2.76877 D16 1.25825 0.00002 0.00000 0.00000 -0.00001 1.25824 D17 0.82775 0.00010 0.00001 0.00000 0.00001 0.82776 D18 2.91239 0.00010 0.00001 0.00000 0.00001 2.91240 D19 -1.28792 0.00010 0.00001 0.00000 0.00001 -1.28791 D20 -1.23557 -0.00015 0.00000 0.00000 0.00000 -1.23556 D21 0.84908 -0.00015 0.00000 0.00000 0.00000 0.84909 D22 2.93195 -0.00015 0.00000 0.00000 0.00000 2.93196 D23 3.06594 0.00005 0.00001 0.00000 0.00001 3.06595 D24 -1.13260 0.00005 0.00001 0.00000 0.00001 -1.13259 D25 0.95028 0.00005 0.00001 0.00000 0.00001 0.95028 D26 1.21897 0.00008 -0.00001 0.00001 0.00001 1.21897 D27 -0.88300 0.00008 -0.00001 0.00001 0.00000 -0.88300 D28 -2.95578 0.00008 0.00000 0.00001 0.00001 -2.95578 D29 -3.09687 -0.00012 0.00000 0.00001 0.00001 -3.09686 D30 1.08435 -0.00012 0.00000 0.00001 0.00001 1.08436 D31 -0.98843 -0.00012 0.00000 0.00001 0.00001 -0.98842 D32 -1.09602 0.00004 0.00000 0.00001 0.00000 -1.09601 D33 3.08520 0.00004 0.00000 0.00000 0.00000 3.08520 D34 1.01242 0.00004 0.00000 0.00001 0.00001 1.01242 D35 -3.08317 0.00000 -0.00001 0.00002 0.00001 -3.08316 D36 -1.00294 0.00000 -0.00001 0.00002 0.00001 -1.00293 D37 1.08683 0.00000 -0.00001 0.00002 0.00001 1.08684 D38 -0.97895 0.00000 -0.00001 0.00002 0.00002 -0.97894 D39 1.10127 0.00000 -0.00001 0.00002 0.00001 1.10129 D40 -3.09214 0.00000 -0.00001 0.00003 0.00002 -3.09212 D41 1.11114 0.00000 -0.00001 0.00002 0.00001 1.11115 D42 -3.09182 0.00000 -0.00001 0.00002 0.00001 -3.09181 D43 -1.00205 0.00000 -0.00001 0.00002 0.00001 -1.00204 D44 -3.10417 0.00000 0.00001 0.00000 0.00001 -3.10416 D45 -1.01724 0.00000 0.00001 0.00000 0.00000 -1.01723 D46 1.08733 0.00000 0.00001 0.00000 0.00000 1.08733 D47 1.07252 0.00000 0.00001 0.00000 0.00000 1.07252 D48 -3.12374 0.00000 0.00000 -0.00001 0.00000 -3.12374 D49 -1.01917 0.00000 0.00000 -0.00001 0.00000 -1.01917 D50 -1.03435 0.00000 0.00001 0.00000 0.00001 -1.03435 D51 1.05257 0.00000 0.00000 0.00000 0.00000 1.05258 D52 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D53 1.05702 0.00000 -0.00001 -0.00005 -0.00006 1.05696 D54 -2.08490 0.00000 -0.00001 -0.00006 -0.00006 -2.08497 D55 -3.12278 0.00000 0.00000 -0.00005 -0.00005 -3.12283 D56 0.01849 0.00000 0.00000 -0.00005 -0.00006 0.01843 D57 -1.02555 0.00000 -0.00001 -0.00005 -0.00006 -1.02561 D58 2.11571 0.00000 -0.00001 -0.00006 -0.00006 2.11565 D59 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D60 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00122 D61 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D62 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D63 -3.14033 0.00000 0.00000 0.00000 0.00001 -3.14032 D64 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00064 D65 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D66 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D67 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D68 3.14141 0.00000 0.00000 -0.00001 0.00000 3.14141 D69 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D70 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D71 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D72 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D74 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D76 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D77 -3.14085 0.00000 0.00000 0.00001 0.00000 -3.14085 D78 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D79 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D80 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D81 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D82 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.889933D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,29) 1.505 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5107 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1025 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5414 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9282 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0951 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8915 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8952 -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) 1.0961 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0959 -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) 1.096 -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) 1.0891 -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) 1.3969 -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) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.3327 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.4097 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.2543 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.3944 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.5814 -DE/DX = 0.0 ! ! A6 A(3,2,34) 112.0242 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.5584 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.0141 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 109.5088 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 106.3622 -DE/DX = 0.0003 ! ! A11 A(4,3,9) 104.5882 -DE/DX = -0.0003 ! ! A12 A(5,3,9) 111.7074 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.2978 -DE/DX = 0.0 ! ! A14 A(3,5,7) 109.9154 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.931 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8698 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.6518 -DE/DX = 0.0 ! ! A18 A(7,5,8) 106.9515 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9142 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.6987 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5318 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4855 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.3811 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8074 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.442 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8109 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5177 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6479 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6879 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5336 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5722 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8199 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.3639 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3578 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.812 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7266 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4354 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3117 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2529 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6072 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8582 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5347 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9548 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9802 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.065 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6188 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1666 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2146 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0382 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0662 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8955 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.528 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7733 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6986 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2362 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.5867 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.8583 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2093 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7273 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8898 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 1.0046 -DE/DX = -0.0002 ! ! D2 D(29,1,2,34) -179.0008 -DE/DX = 0.0002 ! ! D3 D(33,1,2,3) -179.7059 -DE/DX = -0.0002 ! ! D4 D(33,1,2,34) 0.2887 -DE/DX = 0.0002 ! ! D5 D(2,1,29,30) 120.7357 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.1175 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.4545 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.5659 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 58.5809 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.756 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 140.0 -DE/DX = 0.0008 ! ! D12 D(1,2,3,5) 21.3563 -DE/DX = 0.0004 ! ! D13 D(1,2,3,9) -107.9128 -DE/DX = 0.0004 ! ! D14 D(34,2,3,4) -39.9947 -DE/DX = 0.0004 ! ! D15 D(34,2,3,5) -158.6384 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 72.0925 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 47.4265 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) 166.8679 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -73.7923 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -70.7927 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 48.6488 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) 167.9886 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) 175.6655 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -64.893 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 54.4468 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 69.8416 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -50.5922 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) -169.354 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) -177.4374 -DE/DX = -0.0001 ! ! D30 D(4,3,9,14) 62.1289 -DE/DX = -0.0001 ! ! D31 D(4,3,9,18) -56.633 -DE/DX = -0.0001 ! ! D32 D(5,3,9,10) -62.7971 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 176.7692 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 58.0074 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -176.6525 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.4643 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.2707 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.09 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.0982 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.1667 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.6636 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.1482 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.4132 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.8557 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.2835 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.2995 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.4506 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.9771 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.3941 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.2641 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.3081 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.1089 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.5626 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.4562 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -178.9219 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 1.0593 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.7599 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 121.2214 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9938 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.0705 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.024 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9117 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9275 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0369 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0543 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9449 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0577 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9897 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8788 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0739 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0131 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9659 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9657 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0132 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0637 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9539 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9574 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.025 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0989 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9907 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9186 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01129280 RMS(Int)= 0.00514312 Iteration 2 RMS(Cart)= 0.00010154 RMS(Int)= 0.00514297 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00514297 Iteration 1 RMS(Cart)= 0.00692678 RMS(Int)= 0.00314425 Iteration 2 RMS(Cart)= 0.00424374 RMS(Int)= 0.00349796 Iteration 3 RMS(Cart)= 0.00259819 RMS(Int)= 0.00399827 Iteration 4 RMS(Cart)= 0.00159004 RMS(Int)= 0.00437545 Iteration 5 RMS(Cart)= 0.00097281 RMS(Int)= 0.00462595 Iteration 6 RMS(Cart)= 0.00059509 RMS(Int)= 0.00478532 Iteration 7 RMS(Cart)= 0.00036399 RMS(Int)= 0.00488485 Iteration 8 RMS(Cart)= 0.00022263 RMS(Int)= 0.00494644 Iteration 9 RMS(Cart)= 0.00013616 RMS(Int)= 0.00498437 Iteration 10 RMS(Cart)= 0.00008327 RMS(Int)= 0.00500766 Iteration 11 RMS(Cart)= 0.00005093 RMS(Int)= 0.00502193 Iteration 12 RMS(Cart)= 0.00003115 RMS(Int)= 0.00503068 Iteration 13 RMS(Cart)= 0.00001905 RMS(Int)= 0.00503603 Iteration 14 RMS(Cart)= 0.00001165 RMS(Int)= 0.00503931 Iteration 15 RMS(Cart)= 0.00000712 RMS(Int)= 0.00504131 Iteration 16 RMS(Cart)= 0.00000436 RMS(Int)= 0.00504254 Iteration 17 RMS(Cart)= 0.00000266 RMS(Int)= 0.00504329 Iteration 18 RMS(Cart)= 0.00000163 RMS(Int)= 0.00504374 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00504402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080494 0.210467 -0.059197 2 6 0 1.039700 0.938852 0.535525 3 6 0 1.962865 0.682890 1.703581 4 1 0 2.909890 1.185555 1.446355 5 6 0 2.285069 -0.776637 2.080077 6 1 0 2.568151 -1.362545 1.197268 7 1 0 3.123426 -0.803873 2.784555 8 1 0 1.445618 -1.288019 2.562823 9 14 0 1.342824 1.694574 3.223453 10 6 0 -0.271824 0.955051 3.874354 11 1 0 -0.678322 1.546827 4.703022 12 1 0 -1.022681 0.941603 3.075971 13 1 0 -0.148857 -0.074500 4.229329 14 6 0 1.053003 3.497385 2.715681 15 1 0 0.736231 4.094592 3.578848 16 1 0 1.963259 3.959274 2.314568 17 1 0 0.273402 3.575952 1.949385 18 6 0 2.680185 1.645270 4.566297 19 6 0 3.964684 2.165554 4.313622 20 6 0 4.966971 2.141829 5.283705 21 6 0 4.707070 1.593638 6.541695 22 6 0 3.443112 1.072228 6.818827 23 6 0 2.445955 1.098724 5.840903 24 1 0 1.468510 0.686459 6.080414 25 1 0 3.232605 0.644384 7.796013 26 1 0 5.485382 1.573871 7.300359 27 1 0 5.949328 2.550720 5.060088 28 1 0 4.191966 2.600293 3.341260 29 6 0 -0.437903 -1.173265 0.226569 30 1 0 -1.512493 -1.137107 0.454537 31 1 0 -0.333614 -1.815613 -0.659127 32 1 0 0.061398 -1.667623 1.059162 33 1 0 -0.429284 0.698138 -0.892198 34 1 0 1.168461 1.941698 0.123736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343248 0.000000 3 C 2.621811 1.510664 0.000000 4 H 3.350070 2.094776 1.102585 0.000000 5 C 3.226611 2.622878 1.541358 2.154577 0.000000 6 H 3.200236 2.840862 2.192380 2.582953 1.096711 7 H 4.286636 3.526633 2.173907 2.407114 1.095387 8 H 3.314213 3.038693 2.211408 3.083693 1.095095 9 Si 3.817308 2.808550 1.928202 2.423401 2.881322 10 C 4.018875 3.587219 3.127325 4.008942 3.571537 11 H 5.004037 4.548545 4.088875 4.859183 4.589119 12 H 3.403062 3.272199 3.296039 4.263834 3.858156 13 H 4.304098 4.010453 3.378225 4.323032 3.322089 14 C 4.410165 3.361451 3.126272 3.225489 4.493245 15 H 5.362070 4.394611 4.081785 4.211273 5.326734 16 H 4.820075 3.625039 3.332867 3.056702 4.752621 17 H 3.924042 3.088771 3.359243 3.594177 4.796761 18 C 5.496566 4.408779 3.104168 3.161983 3.493285 19 C 6.166915 4.932985 3.608030 3.208458 4.057871 20 C 7.493625 6.278202 4.895961 4.457722 5.096398 21 C 8.178639 7.067702 5.636263 5.418383 5.602707 22 C 7.704352 6.728600 5.339331 5.400057 5.216811 23 C 6.418379 5.490915 4.186135 4.419822 4.205553 24 H 6.312525 5.567169 4.404663 4.878644 4.337062 25 H 8.475164 7.590140 6.223459 6.380843 5.965656 26 H 9.232267 8.119748 6.672772 6.407285 6.558829 27 H 8.131856 6.868350 5.535956 4.915376 5.777419 28 H 5.846245 4.535340 3.365608 2.689956 4.078050 29 C 1.505028 2.596113 3.374991 4.273128 3.317737 30 H 2.148833 3.290874 4.117112 5.092733 4.146540 31 H 2.153231 3.301555 4.135061 4.894935 3.929404 32 H 2.185935 2.832840 3.091240 4.050241 2.604004 33 H 1.091599 2.062584 3.529969 4.105666 4.286852 34 H 2.052876 1.091719 2.170619 2.313796 3.530359 6 7 8 9 10 6 H 0.000000 7 H 1.771983 0.000000 8 H 1.769286 1.760285 0.000000 9 Si 3.866889 3.099260 3.056609 0.000000 10 C 4.539109 3.976079 3.114657 1.891469 0.000000 11 H 5.594135 4.864113 4.138590 2.509180 1.096416 12 H 4.661835 4.507973 3.365566 2.486831 1.096076 13 H 4.270197 3.650643 2.606189 2.523196 1.095948 14 C 5.312267 4.774120 4.803916 1.895246 3.092112 15 H 6.229623 5.506775 5.523409 2.500870 3.310622 16 H 5.471382 4.924881 5.278605 2.517912 4.056339 17 H 5.497300 5.291788 5.040695 2.511274 3.297256 18 C 4.517727 3.060943 3.760618 1.895836 3.109589 19 C 4.910137 3.444308 4.619324 2.878271 4.427897 20 C 5.893551 4.280370 5.618450 4.192746 5.553349 21 C 6.471236 4.729915 5.896816 4.726423 5.684354 22 C 6.188344 4.460640 5.260639 4.210136 4.741772 23 C 5.257007 3.663347 4.176485 2.902237 3.357719 24 H 5.408580 3.977753 4.033923 3.032214 2.822694 25 H 6.929120 5.217670 5.857797 5.057913 5.268486 26 H 7.374313 5.623610 6.852325 5.813478 6.727991 27 H 6.455028 4.941363 6.423057 5.032504 6.531069 28 H 4.789317 3.611100 4.823625 2.991958 4.787111 29 C 3.164561 4.400319 3.003148 4.514067 4.226541 30 H 4.153809 5.199208 3.635665 4.882432 4.196610 31 H 3.474438 4.983341 3.718196 5.496025 5.313460 32 H 2.529023 3.619262 2.078740 4.198877 3.861964 33 H 4.194867 5.328818 4.404231 4.590407 4.776068 34 H 3.745615 4.294183 4.056727 3.114436 4.137031 11 12 13 14 15 11 H 0.000000 12 H 1.769795 0.000000 13 H 1.770146 1.768125 0.000000 14 C 3.278977 3.312144 4.061275 0.000000 15 H 3.123434 3.645271 4.311361 1.096384 0.000000 16 H 4.301461 4.312994 4.939501 1.096722 1.767007 17 H 3.550443 3.144649 4.324609 1.095975 1.771539 18 C 3.362730 4.053077 3.327857 3.082666 3.279205 19 C 4.700209 5.282390 4.684673 3.578418 3.831969 20 C 5.706185 6.495426 5.674109 4.873543 4.961751 21 C 5.690813 6.728034 5.631141 5.622708 5.549846 22 C 4.657048 5.828323 4.574137 5.331962 5.192239 23 C 3.355097 4.438578 3.272105 4.178625 4.124957 24 H 2.691901 3.911241 2.573218 4.404019 4.290622 25 H 5.067183 6.361965 4.967124 6.220937 5.993354 26 H 6.688657 7.784607 6.625179 6.660718 6.538969 27 H 6.712752 7.425287 6.691024 5.510573 5.635068 28 H 5.165645 5.478519 5.175512 3.324036 3.772464 29 C 5.243599 3.596348 4.160879 5.498495 6.353478 30 H 5.094013 3.381252 4.151829 5.759606 6.495287 31 H 6.338570 4.693401 5.192554 6.445153 7.350887 32 H 4.915037 3.471427 3.554181 5.514041 6.325136 33 H 5.664696 4.019672 5.187065 4.801016 5.734508 34 H 4.953422 3.810116 4.759860 3.025173 4.093846 16 17 18 19 20 16 H 0.000000 17 H 1.770851 0.000000 18 C 3.307398 4.045783 0.000000 19 C 3.349530 4.604824 1.408715 0.000000 20 C 4.597952 5.933295 2.447578 1.395064 0.000000 21 C 5.567166 6.684033 2.830747 2.417134 1.396640 22 C 5.550977 6.326702 2.446288 2.782706 2.413046 23 C 4.566266 5.099074 1.406484 2.403592 2.784612 24 H 5.013750 5.181009 2.163336 3.397081 3.871960 25 H 6.530389 7.178721 3.426078 3.870006 3.400303 26 H 6.553901 7.733433 3.917822 3.403412 2.158291 27 H 5.040898 6.553145 3.427968 2.155081 1.087300 28 H 2.805007 4.271343 2.167548 1.089101 2.141007 29 C 6.038897 5.101873 6.041510 6.872735 8.110310 30 H 6.443110 5.257082 6.498210 7.469911 8.720994 31 H 6.889689 6.020115 6.954549 7.684614 8.892402 32 H 6.070839 5.322830 5.489380 6.365563 7.511546 33 H 5.161649 4.104896 6.353033 6.968560 8.327400 34 H 3.082541 2.608622 4.702076 5.042233 6.410460 21 22 23 24 25 21 C 0.000000 22 C 1.395084 0.000000 23 C 2.418407 1.396911 0.000000 24 H 3.394705 2.143158 1.087532 0.000000 25 H 2.156025 1.087316 2.155852 2.461114 0.000000 26 H 1.087075 2.157402 3.404981 4.290807 2.486890 27 H 2.157399 3.400032 3.871897 4.959260 4.301161 28 H 3.394329 3.871593 3.398747 4.310793 4.958909 29 C 8.602750 7.972602 6.708153 6.431211 8.606565 30 H 9.121042 8.363215 7.048488 6.622859 8.921151 31 H 9.427796 8.861326 7.646552 7.411439 9.500469 32 H 7.891531 7.219177 6.016962 5.721419 7.796608 33 H 9.080023 8.636857 7.332266 7.226277 9.428538 34 H 7.337104 7.124202 5.918496 6.094888 8.050313 26 27 28 29 30 26 H 0.000000 27 H 2.487628 0.000000 28 H 4.289631 2.458688 0.000000 29 C 9.626555 8.833328 6.736225 0.000000 30 H 10.157998 9.512620 7.405550 1.099100 0.000000 31 H 10.426061 9.552469 7.482259 1.099066 1.757946 32 H 8.881409 8.274633 6.362756 1.089450 1.767526 33 H 10.142395 8.918995 6.549528 2.180336 2.520945 34 H 8.383019 6.898925 4.464055 3.506276 4.095850 31 32 33 34 31 H 0.000000 32 H 1.769309 0.000000 33 H 2.526346 3.105705 0.000000 34 H 4.121468 3.889448 2.265249 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1839635 0.3177479 0.3118694 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.5654990986 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008268 -0.006748 -0.004858 Rot= 1.000000 0.000230 0.000363 -0.000052 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) = -796.936273480 A.U. after 11 cycles NFock= 11 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 -0.000643607 0.000193969 0.000326360 2 6 -0.000224049 -0.000253079 0.000452815 3 6 -0.001579970 0.002219192 0.000946948 4 1 0.000959227 -0.002353966 -0.000472665 5 6 0.001057488 0.001081965 -0.001114841 6 1 -0.000089629 -0.000138755 -0.000075674 7 1 0.000027825 -0.000034738 -0.000068816 8 1 -0.000030888 0.000373931 -0.000134320 9 14 -0.001145665 -0.000598673 0.000683042 10 6 -0.000065181 0.000175295 0.000235196 11 1 -0.000077003 -0.000051432 0.000032802 12 1 0.000027353 0.000049448 0.000027428 13 1 0.000033753 -0.000004703 0.000011001 14 6 0.000062659 0.000005845 -0.000084088 15 1 0.000049244 -0.000046054 0.000025235 16 1 0.000000229 0.000075342 0.000008152 17 1 0.000019593 -0.000033904 0.000049524 18 6 0.000054689 0.000037393 -0.000053666 19 6 -0.000001382 -0.000015616 0.000042058 20 6 0.000018816 0.000003587 -0.000006081 21 6 0.000002224 0.000009600 -0.000005008 22 6 -0.000005710 -0.000005409 -0.000018527 23 6 -0.000011162 -0.000027468 0.000018352 24 1 0.000001346 0.000004711 -0.000003992 25 1 -0.000000908 0.000001000 -0.000001249 26 1 -0.000003394 0.000005853 -0.000002796 27 1 -0.000003761 0.000002484 0.000000882 28 1 0.000022964 0.000032720 0.000012095 29 6 0.000383997 -0.000008721 -0.000395648 30 1 0.000070258 0.000028747 0.000021186 31 1 -0.000013682 -0.000086255 0.000078437 32 1 0.000218147 -0.000098655 0.000170324 33 1 0.000011760 -0.000015872 0.000001339 34 1 0.000874419 -0.000527779 -0.000705805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353966 RMS 0.000483498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349798 RMS 0.000319654 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 --- 0.00026 0.00107 0.00110 0.00138 0.00210 Eigenvalues --- 0.00397 0.01226 0.01314 0.01899 0.01998 Eigenvalues --- 0.02080 0.02137 0.02149 0.02241 0.02323 Eigenvalues --- 0.02351 0.02464 0.02546 0.02834 0.02930 Eigenvalues --- 0.03196 0.03365 0.03768 0.04096 0.05032 Eigenvalues --- 0.05154 0.05196 0.05363 0.05460 0.05592 Eigenvalues --- 0.06919 0.06950 0.08544 0.09619 0.11861 Eigenvalues --- 0.12179 0.13030 0.13580 0.13791 0.14298 Eigenvalues --- 0.14708 0.15020 0.15225 0.15537 0.15925 Eigenvalues --- 0.15987 0.15997 0.16007 0.16044 0.16079 Eigenvalues --- 0.16222 0.16391 0.16548 0.16667 0.17402 Eigenvalues --- 0.18065 0.18592 0.19145 0.19798 0.20016 Eigenvalues --- 0.20366 0.21997 0.22014 0.23317 0.28736 Eigenvalues --- 0.29828 0.32699 0.33699 0.33785 0.33874 Eigenvalues --- 0.33963 0.34025 0.34072 0.34097 0.34119 Eigenvalues --- 0.34250 0.34308 0.34468 0.34516 0.34705 Eigenvalues --- 0.34788 0.34971 0.35079 0.35128 0.35133 Eigenvalues --- 0.35151 0.35168 0.41291 0.41400 0.43498 Eigenvalues --- 0.44898 0.45651 0.45945 0.46627 0.62818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.12898922D-04 EMin= 2.60234071D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02827022 RMS(Int)= 0.00033394 Iteration 2 RMS(Cart)= 0.00050013 RMS(Int)= 0.00004152 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004152 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000269 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000295 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53837 -0.00011 0.00000 -0.00001 -0.00001 2.53836 R2 2.84409 -0.00010 0.00000 -0.00022 -0.00022 2.84387 R3 2.06282 -0.00001 0.00000 -0.00014 -0.00014 2.06268 R4 2.85474 -0.00050 0.00000 0.00005 0.00005 2.85479 R5 2.06305 -0.00012 0.00000 -0.00017 -0.00017 2.06288 R6 2.08358 -0.00014 0.00000 -0.00101 -0.00101 2.08257 R7 2.91274 -0.00135 0.00000 0.00045 0.00045 2.91319 R8 3.64377 0.00088 0.00000 0.00014 0.00014 3.64391 R9 2.07248 0.00011 0.00000 0.00009 0.00009 2.07258 R10 2.06998 -0.00002 0.00000 -0.00009 -0.00009 2.06989 R11 2.06943 -0.00021 0.00000 -0.00026 -0.00026 2.06917 R12 3.57436 0.00010 0.00000 -0.00008 -0.00008 3.57428 R13 3.58150 -0.00002 0.00000 -0.00054 -0.00054 3.58095 R14 3.58261 0.00004 0.00000 0.00026 0.00026 3.58287 R15 2.07193 0.00003 0.00000 0.00006 0.00006 2.07199 R16 2.07128 -0.00004 0.00000 -0.00018 -0.00018 2.07110 R17 2.07104 0.00001 0.00000 -0.00004 -0.00004 2.07101 R18 2.07187 -0.00002 0.00000 -0.00006 -0.00006 2.07180 R19 2.07250 0.00003 0.00000 0.00001 0.00001 2.07252 R20 2.07109 -0.00005 0.00000 -0.00003 -0.00003 2.07106 R21 2.66209 0.00004 0.00000 0.00003 0.00003 2.66212 R22 2.65787 0.00001 0.00000 0.00003 0.00003 2.65790 R23 2.63629 -0.00001 0.00000 -0.00003 -0.00003 2.63626 R24 2.05810 0.00001 0.00000 0.00004 0.00004 2.05814 R25 2.63927 -0.00002 0.00000 0.00001 0.00001 2.63927 R26 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R27 2.63633 0.00001 0.00000 0.00001 0.00001 2.63634 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63978 -0.00001 0.00000 -0.00002 -0.00002 2.63976 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05514 0.00000 0.00000 0.00001 0.00001 2.05515 R32 2.07700 -0.00006 0.00000 -0.00010 -0.00010 2.07690 R33 2.07693 -0.00002 0.00000 -0.00010 -0.00010 2.07684 R34 2.05876 0.00027 0.00000 0.00043 0.00043 2.05919 A1 2.29222 -0.00084 0.00000 -0.00329 -0.00330 2.28892 A2 2.01428 0.00042 0.00000 0.00161 0.00160 2.01588 A3 1.97663 0.00042 0.00000 0.00174 0.00174 1.97837 A4 2.32793 -0.00102 0.00000 -0.00396 -0.00403 2.32390 A5 1.99911 0.00057 0.00000 0.00260 0.00253 2.00164 A6 1.95543 0.00046 0.00000 0.00214 0.00207 1.95750 A7 1.84134 0.00044 0.00000 0.00202 0.00158 1.84291 A8 2.06809 -0.00079 0.00000 -0.00940 -0.00949 2.05860 A9 1.90081 0.00064 0.00000 0.01026 0.01023 1.91105 A10 1.88508 -0.00113 0.00000 -0.02567 -0.02573 1.85935 A11 1.79352 0.00094 0.00000 0.02506 0.02503 1.81855 A12 1.95143 0.00013 0.00000 0.00187 0.00197 1.95339 A13 1.94251 0.00016 0.00000 -0.00131 -0.00131 1.94120 A14 1.91838 0.00015 0.00000 0.00003 0.00003 1.91841 A15 1.97102 -0.00055 0.00000 0.00169 0.00169 1.97270 A16 1.88269 -0.00005 0.00000 0.00132 0.00132 1.88401 A17 1.87888 0.00011 0.00000 -0.00074 -0.00074 1.87814 A18 1.86666 0.00018 0.00000 -0.00099 -0.00099 1.86567 A19 1.91837 0.00033 0.00000 0.00293 0.00293 1.92129 A20 1.91461 -0.00008 0.00000 -0.00220 -0.00220 1.91241 A21 1.89424 -0.00016 0.00000 -0.00113 -0.00113 1.89311 A22 1.91088 -0.00008 0.00000 0.00000 0.00000 1.91088 A23 1.92652 -0.00008 0.00000 -0.00088 -0.00088 1.92563 A24 1.89904 0.00006 0.00000 0.00124 0.00124 1.90028 A25 1.94503 0.00014 0.00000 -0.00167 -0.00167 1.94336 A26 1.91656 -0.00004 0.00000 0.00121 0.00121 1.91777 A27 1.96381 -0.00006 0.00000 0.00047 0.00046 1.96427 A28 1.87881 -0.00005 0.00000 -0.00034 -0.00034 1.87847 A29 1.87951 -0.00004 0.00000 -0.00022 -0.00022 1.87929 A30 1.87681 0.00005 0.00000 0.00057 0.00057 1.87739 A31 1.92986 -0.00009 0.00000 0.00118 0.00118 1.93103 A32 1.95162 0.00011 0.00000 0.00019 0.00019 1.95181 A33 1.94367 -0.00004 0.00000 -0.00214 -0.00214 1.94153 A34 1.87375 -0.00003 0.00000 0.00007 0.00007 1.87381 A35 1.88167 0.00006 0.00000 0.00080 0.00080 1.88247 A36 1.88019 -0.00001 0.00000 -0.00002 -0.00003 1.88016 A37 2.10199 0.00008 0.00000 -0.00002 -0.00002 2.10197 A38 2.13474 -0.00006 0.00000 0.00009 0.00009 2.13483 A39 2.04645 -0.00002 0.00000 -0.00006 -0.00006 2.04639 A40 2.12245 0.00002 0.00000 0.00003 0.00003 2.12248 A41 2.09192 0.00003 0.00000 0.00007 0.00007 2.09199 A42 2.06882 -0.00004 0.00000 -0.00010 -0.00010 2.06872 A43 2.09360 -0.00001 0.00000 0.00002 0.00002 2.09362 A44 2.09405 0.00000 0.00000 0.00000 0.00000 2.09406 A45 2.09553 0.00000 0.00000 -0.00002 -0.00002 2.09551 A46 2.08774 0.00000 0.00000 -0.00002 -0.00002 2.08772 A47 2.09730 0.00000 0.00000 -0.00002 -0.00002 2.09729 A48 2.09814 0.00000 0.00000 0.00004 0.00004 2.09818 A49 2.09507 0.00001 0.00000 0.00000 0.00000 2.09507 A50 2.09555 -0.00001 0.00000 -0.00001 -0.00001 2.09554 A51 2.09257 -0.00001 0.00000 0.00000 0.00000 2.09257 A52 2.12106 0.00000 0.00000 0.00004 0.00004 2.12110 A53 2.09044 0.00000 0.00000 -0.00004 -0.00004 2.09040 A54 2.07168 0.00001 0.00000 0.00000 0.00000 2.07169 A55 1.92399 -0.00003 0.00000 0.00076 0.00076 1.92475 A56 1.93013 0.00019 0.00000 0.00068 0.00068 1.93081 A57 1.98717 -0.00014 0.00000 -0.00078 -0.00078 1.98639 A58 1.85370 -0.00001 0.00000 0.00004 0.00004 1.85374 A59 1.88021 0.00006 0.00000 -0.00025 -0.00025 1.87996 A60 1.88302 -0.00006 0.00000 -0.00043 -0.00043 1.88258 D1 -0.00501 -0.00017 0.00000 0.00510 0.00509 0.00008 D2 -3.10163 -0.00063 0.00000 -0.01949 -0.01948 -3.12111 D3 3.12418 0.00005 0.00000 0.01162 0.01162 3.13580 D4 0.02757 -0.00042 0.00000 -0.01297 -0.01296 0.01461 D5 2.10721 0.00004 0.00000 0.00486 0.00486 2.11207 D6 -2.13135 0.00012 0.00000 0.00577 0.00577 -2.12558 D7 -0.00796 0.00008 0.00000 0.00516 0.00516 -0.00280 D8 -1.02219 -0.00017 0.00000 -0.00156 -0.00156 -1.02375 D9 1.02243 -0.00009 0.00000 -0.00064 -0.00064 1.02179 D10 -3.13736 -0.00013 0.00000 -0.00125 -0.00125 -3.13861 D11 2.53072 -0.00110 0.00000 0.00000 0.00000 2.53072 D12 0.41828 0.00056 0.00000 0.03813 0.03815 0.45643 D13 -1.83762 0.00045 0.00000 0.03369 0.03374 -1.80388 D14 -0.65501 -0.00064 0.00000 0.02415 0.02413 -0.63088 D15 -2.76746 0.00101 0.00000 0.06228 0.06228 -2.70518 D16 1.25983 0.00090 0.00000 0.05784 0.05787 1.31770 D17 0.83859 -0.00053 0.00000 -0.03689 -0.03680 0.80179 D18 2.92323 -0.00039 0.00000 -0.03605 -0.03596 2.88727 D19 -1.27708 -0.00041 0.00000 -0.03618 -0.03609 -1.31317 D20 -1.25140 0.00035 0.00000 -0.01232 -0.01243 -1.26383 D21 0.83324 0.00049 0.00000 -0.01148 -0.01159 0.82166 D22 2.91611 0.00047 0.00000 -0.01161 -0.01172 2.90440 D23 3.07093 -0.00020 0.00000 -0.02868 -0.02865 3.04228 D24 -1.12760 -0.00006 0.00000 -0.02784 -0.02782 -1.15542 D25 0.95527 -0.00008 0.00000 -0.02797 -0.02795 0.92732 D26 1.22711 -0.00052 0.00000 -0.00404 -0.00408 1.22303 D27 -0.87486 -0.00058 0.00000 -0.00448 -0.00452 -0.87939 D28 -2.94764 -0.00051 0.00000 -0.00405 -0.00409 -2.95173 D29 -3.10925 0.00065 0.00000 0.01359 0.01363 -3.09562 D30 1.07196 0.00059 0.00000 0.01314 0.01319 1.08515 D31 -1.00081 0.00065 0.00000 0.01358 0.01362 -0.98719 D32 -1.09173 -0.00009 0.00000 -0.00164 -0.00164 -1.09337 D33 3.08949 -0.00015 0.00000 -0.00208 -0.00208 3.08741 D34 1.01671 -0.00009 0.00000 -0.00165 -0.00165 1.01506 D35 -3.08316 -0.00004 0.00000 -0.00989 -0.00989 -3.09304 D36 -1.00293 -0.00003 0.00000 -0.01058 -0.01058 -1.01352 D37 1.08684 -0.00004 0.00000 -0.00873 -0.00873 1.07811 D38 -0.97893 0.00002 0.00000 -0.01078 -0.01078 -0.98971 D39 1.10129 0.00002 0.00000 -0.01147 -0.01147 1.08982 D40 -3.09212 0.00001 0.00000 -0.00962 -0.00962 -3.10174 D41 1.11115 0.00000 0.00000 -0.00979 -0.00979 1.10136 D42 -3.09181 0.00000 0.00000 -0.01049 -0.01049 -3.10230 D43 -1.00204 -0.00001 0.00000 -0.00864 -0.00864 -1.01068 D44 -3.10416 0.00018 0.00000 -0.00652 -0.00652 -3.11068 D45 -1.01724 0.00016 0.00000 -0.00551 -0.00551 -1.02275 D46 1.08733 0.00020 0.00000 -0.00690 -0.00690 1.08044 D47 1.07252 -0.00013 0.00000 -0.00875 -0.00875 1.06377 D48 -3.12374 -0.00015 0.00000 -0.00774 -0.00774 -3.13148 D49 -1.01917 -0.00011 0.00000 -0.00913 -0.00913 -1.02830 D50 -1.03435 -0.00002 0.00000 -0.00843 -0.00843 -1.04277 D51 1.05258 -0.00005 0.00000 -0.00742 -0.00742 1.04516 D52 -3.12604 -0.00001 0.00000 -0.00881 -0.00881 -3.13485 D53 1.05696 -0.00012 0.00000 0.01165 0.01165 1.06861 D54 -2.08497 -0.00012 0.00000 0.01365 0.01365 -2.07132 D55 -3.12283 0.00014 0.00000 0.01399 0.01399 -3.10883 D56 0.01843 0.00014 0.00000 0.01600 0.01600 0.03443 D57 -1.02561 0.00003 0.00000 0.01423 0.01423 -1.01138 D58 2.11565 0.00004 0.00000 0.01623 0.01623 2.13188 D59 -3.14149 0.00001 0.00000 0.00177 0.00177 -3.13972 D60 0.00122 0.00001 0.00000 0.00202 0.00202 0.00324 D61 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00028 D62 -3.14005 0.00001 0.00000 0.00011 0.00011 -3.13994 D63 -3.14032 -0.00001 0.00000 -0.00200 -0.00200 3.14086 D64 -0.00064 -0.00001 0.00000 -0.00201 -0.00201 -0.00265 D65 0.00095 0.00000 0.00000 -0.00006 -0.00006 0.00089 D66 3.14063 0.00000 0.00000 -0.00007 -0.00007 3.14056 D67 -0.00101 0.00000 0.00000 0.00007 0.00007 -0.00095 D68 3.14141 0.00000 0.00000 0.00017 0.00017 3.14158 D69 3.13948 -0.00001 0.00000 -0.00018 -0.00018 3.13930 D70 -0.00129 -0.00001 0.00000 -0.00008 -0.00008 -0.00137 D71 0.00023 0.00000 0.00000 0.00021 0.00021 0.00044 D72 -3.14100 0.00000 0.00000 0.00007 0.00007 -3.14092 D73 3.14100 0.00000 0.00000 0.00011 0.00011 3.14110 D74 -0.00023 0.00000 0.00000 -0.00003 -0.00003 -0.00026 D75 0.00111 0.00000 0.00000 -0.00040 -0.00040 0.00071 D76 -3.14079 0.00000 0.00000 -0.00005 -0.00005 -3.14084 D77 -3.14085 0.00000 0.00000 -0.00027 -0.00027 -3.14111 D78 0.00044 0.00000 0.00000 0.00008 0.00008 0.00052 D79 -0.00173 0.00000 0.00000 0.00033 0.00033 -0.00140 D80 -3.14143 0.00000 0.00000 0.00034 0.00034 -3.14109 D81 3.14017 0.00000 0.00000 -0.00002 -0.00002 3.14016 D82 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.130356 0.001800 NO RMS Displacement 0.028276 0.001200 NO Predicted change in Energy=-1.600313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085568 0.206645 -0.057128 2 6 0 1.054477 0.936370 0.519946 3 6 0 1.969349 0.692521 1.697118 4 1 0 2.925947 1.171808 1.433072 5 6 0 2.297599 -0.767656 2.066778 6 1 0 2.556690 -1.353886 1.176782 7 1 0 3.152874 -0.796235 2.750489 8 1 0 1.470308 -1.278306 2.570517 9 14 0 1.341519 1.696659 3.218888 10 6 0 -0.273234 0.953920 3.865726 11 1 0 -0.674958 1.538870 4.701580 12 1 0 -1.027064 0.950871 3.070173 13 1 0 -0.152048 -0.079273 4.210526 14 6 0 1.050152 3.499571 2.713434 15 1 0 0.722374 4.094127 3.574276 16 1 0 1.962335 3.965872 2.321903 17 1 0 0.278080 3.575095 1.939270 18 6 0 2.676037 1.644850 4.564658 19 6 0 3.955531 2.181946 4.321868 20 6 0 4.956248 2.154969 5.293464 21 6 0 4.699842 1.586377 6.543092 22 6 0 3.440976 1.047726 6.810274 23 6 0 2.445304 1.077852 5.830961 24 1 0 1.471749 0.652179 6.062756 25 1 0 3.233205 0.603896 7.780896 26 1 0 5.476944 1.564086 7.302920 27 1 0 5.934653 2.577286 5.077595 28 1 0 4.180063 2.632914 3.356259 29 6 0 -0.454330 -1.159100 0.271530 30 1 0 -1.529940 -1.101143 0.489737 31 1 0 -0.351968 -1.833538 -0.590146 32 1 0 0.032144 -1.630826 1.124885 33 1 0 -0.408885 0.673374 -0.911006 34 1 0 1.217045 1.916828 0.068367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343241 0.000000 3 C 2.619558 1.510690 0.000000 4 H 3.349625 2.095622 1.102051 0.000000 5 C 3.217657 2.615673 1.541595 2.134930 0.000000 6 H 3.172417 2.816620 2.191689 2.565377 1.096761 7 H 4.277481 3.518595 2.174102 2.379133 1.095341 8 H 3.320708 3.046727 2.212697 3.068505 1.094955 9 Si 3.811802 2.818638 1.928275 2.444385 2.883452 10 C 4.009482 3.599635 3.130554 4.024927 3.578998 11 H 4.999853 4.565086 4.090899 4.876924 4.593293 12 H 3.401740 3.291911 3.306133 4.284298 3.874729 13 H 4.283816 4.013429 3.378344 4.330532 3.327206 14 C 4.410192 3.373634 3.123675 3.252140 4.492607 15 H 5.357717 4.405752 4.080391 4.240334 5.328304 16 H 4.828440 3.639937 3.332451 3.086319 4.752240 17 H 3.920347 3.095180 3.350859 3.611540 4.791054 18 C 5.489980 4.414873 3.103084 3.176957 3.493252 19 C 6.168796 4.941881 3.612841 3.228864 4.066242 20 C 7.493218 6.284526 4.898370 4.471169 5.101143 21 C 8.170562 7.070324 5.633652 5.425023 5.599074 22 C 7.689434 6.728745 5.332563 5.403235 5.206120 23 C 6.402886 5.491930 4.178956 4.425073 4.194853 24 H 6.290706 5.565754 4.394090 4.880438 4.320394 25 H 8.455770 7.588068 6.214301 6.380579 5.950433 26 H 9.223876 8.121636 6.669923 6.412221 6.554574 27 H 8.136161 6.876110 5.541084 4.930540 5.786348 28 H 5.856866 4.548871 3.377149 2.721449 4.095157 29 C 1.504913 2.594070 3.366752 4.267152 3.308966 30 H 2.149241 3.291137 4.113395 5.090296 4.153110 31 H 2.153577 3.298906 4.123235 4.885719 3.900712 32 H 2.185477 2.828712 3.078661 4.040276 2.600867 33 H 1.091525 2.063544 3.529684 4.106609 4.274204 34 H 2.054438 1.091627 2.172030 2.310373 3.516774 6 7 8 9 10 6 H 0.000000 7 H 1.772840 0.000000 8 H 1.768738 1.759492 0.000000 9 Si 3.866867 3.116877 3.047522 0.000000 10 C 4.534850 4.005623 3.114537 1.891425 0.000000 11 H 5.588898 4.889966 4.132805 2.507878 1.096448 12 H 4.662631 4.541636 3.384635 2.487670 1.095981 13 H 4.262101 3.683511 2.599875 2.523495 1.095930 14 C 5.309142 4.782966 4.798444 1.894959 3.091838 15 H 6.228445 5.522825 5.516337 2.501498 3.307125 16 H 5.473973 4.927346 5.273074 2.517801 4.056232 17 H 5.483456 5.294435 5.037398 2.509351 3.299354 18 C 4.525966 3.078552 3.738346 1.895975 3.108712 19 C 4.934615 3.461655 4.606182 2.878390 4.427027 20 C 5.917517 4.292841 5.599428 4.192872 5.552335 21 C 6.483481 4.738543 5.866656 4.726609 5.683289 22 C 6.187563 4.468228 5.222022 4.210332 4.740730 23 C 5.252346 3.674529 4.139154 2.902446 3.356777 24 H 5.392044 3.986878 3.990302 3.032406 2.821870 25 H 6.921336 5.222242 5.813651 5.058115 5.267464 26 H 7.387287 5.630013 6.821142 5.813660 6.726898 27 H 6.486994 4.953218 6.409479 5.032612 6.530069 28 H 4.824938 3.630584 4.822635 2.992119 4.786484 29 C 3.150185 4.391904 3.000630 4.479659 4.173236 30 H 4.151681 5.208907 3.655477 4.849870 4.147276 31 H 3.436916 4.951743 3.690360 5.462502 5.256513 32 H 2.540220 3.616363 2.069404 4.143847 3.779733 33 H 4.154909 5.315300 4.411510 4.600765 4.786886 34 H 3.704160 4.278074 4.066175 3.160656 4.191427 11 12 13 14 15 11 H 0.000000 12 H 1.769523 0.000000 13 H 1.770015 1.768404 0.000000 14 C 3.282237 3.307259 4.061366 0.000000 15 H 3.122930 3.632453 4.311229 1.096351 0.000000 16 H 4.302153 4.311224 4.939708 1.096728 1.767029 17 H 3.561580 3.141480 4.324121 1.095960 1.772015 18 C 3.355465 4.053154 3.331078 3.083914 3.285820 19 C 4.690326 5.282854 4.690173 3.572734 3.829965 20 C 5.695645 6.495606 5.679725 4.870534 4.964033 21 C 5.681716 6.727740 5.635255 5.625552 5.560839 22 C 4.650669 5.827617 4.575877 5.339634 5.209898 23 C 3.350234 4.437952 3.272764 4.186902 4.142346 24 H 2.692093 3.910094 2.569532 4.416259 4.312899 25 H 5.062617 6.360911 4.967313 6.231358 6.015117 26 H 6.679334 7.784235 6.629411 6.663781 6.550560 27 H 6.701243 7.425664 6.697541 5.504382 5.632817 28 H 5.155390 5.479534 5.181980 3.310689 3.760092 29 C 5.191633 3.551394 4.095496 5.470792 6.315786 30 H 5.043836 3.335010 4.097203 5.724357 6.448111 31 H 6.283297 4.648293 5.115063 6.428190 7.323513 32 H 4.831119 3.401651 3.458673 5.466333 6.265064 33 H 5.685156 4.038432 5.182907 4.822109 5.753177 34 H 5.018883 3.870392 4.797532 3.086957 4.156528 16 17 18 19 20 16 H 0.000000 17 H 1.770827 0.000000 18 C 3.305521 4.045826 0.000000 19 C 3.339923 4.597965 1.408731 0.000000 20 C 4.590540 5.928965 2.447598 1.395048 0.000000 21 C 5.565463 6.685967 2.830796 2.417134 1.396643 22 C 5.554047 6.333892 2.446320 2.782694 2.413037 23 C 4.570275 5.106696 1.406502 2.403575 2.784587 24 H 5.021476 5.193401 2.163331 3.397065 3.871940 25 H 6.535947 7.189254 3.426106 3.869996 3.400297 26 H 6.552220 7.735702 3.917867 3.403398 2.158282 27 H 5.030042 6.545344 3.427991 2.155073 1.087304 28 H 2.786573 4.256881 2.167624 1.089122 2.140948 29 C 6.025748 5.072512 6.007685 6.856727 8.091800 30 H 6.420862 5.218935 6.468053 7.453476 8.703372 31 H 6.889789 6.004017 6.916648 7.668543 8.871427 32 H 6.039994 5.274971 5.436200 6.336474 7.480380 33 H 5.187959 4.125042 6.359513 6.979032 8.335179 34 H 3.135676 2.670539 4.734899 5.065754 6.429618 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418402 1.396899 0.000000 24 H 3.394707 2.143152 1.087536 0.000000 25 H 2.156026 1.087318 2.155845 2.461110 0.000000 26 H 1.087071 2.157427 3.404986 4.290824 2.486924 27 H 2.157393 3.400023 3.871876 4.959244 4.301154 28 H 3.394306 3.871600 3.398788 4.310847 4.958917 29 C 8.569458 7.924561 6.657259 6.366224 8.549657 30 H 9.092637 8.323271 7.005659 6.568319 8.874441 31 H 9.386144 8.800815 7.584955 7.332519 9.427030 32 H 7.841860 7.149715 5.942005 5.627356 7.716427 33 H 9.082744 8.635956 7.332401 7.222920 9.424372 34 H 7.359425 7.152239 5.951469 6.131631 8.079095 26 27 28 29 30 26 H 0.000000 27 H 2.487598 0.000000 28 H 4.289572 2.458592 0.000000 29 C 9.593550 8.824848 6.735913 0.000000 30 H 10.130120 9.502601 7.400288 1.099049 0.000000 31 H 10.383668 9.544646 7.487497 1.099014 1.757887 32 H 8.832974 8.256618 6.353247 1.089678 1.767508 33 H 10.144206 8.929092 6.565652 2.181380 2.523442 34 H 8.402971 6.912626 4.483580 3.506579 4.102636 31 32 33 34 31 H 0.000000 32 H 1.769171 0.000000 33 H 2.528004 3.106236 0.000000 34 H 4.118336 3.886653 2.269139 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1811757 0.3186443 0.3129547 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.8632859274 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000617 0.004664 -0.003627 Rot= 1.000000 -0.000502 0.000069 -0.000327 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) = -796.936438794 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 -0.000251714 0.000234304 0.000278159 2 6 0.000331483 -0.000194946 -0.000493894 3 6 -0.000061058 -0.000214870 0.000085657 4 1 -0.000109220 0.000326688 0.000174592 5 6 0.000012326 -0.000021240 -0.000047399 6 1 0.000010177 -0.000017185 0.000013337 7 1 0.000018311 -0.000019482 -0.000011595 8 1 -0.000023265 -0.000012883 -0.000039058 9 14 0.000030699 -0.000058144 -0.000004375 10 6 -0.000000507 0.000018006 0.000026726 11 1 -0.000002633 -0.000011698 0.000000292 12 1 -0.000005196 -0.000009923 -0.000020098 13 1 -0.000003228 -0.000010576 -0.000008849 14 6 0.000019507 -0.000000465 0.000002259 15 1 -0.000014562 -0.000005274 0.000006528 16 1 -0.000012351 0.000002783 -0.000002809 17 1 -0.000004093 0.000016981 0.000007294 18 6 -0.000007963 0.000004158 0.000014341 19 6 -0.000009834 0.000006209 -0.000002625 20 6 -0.000000370 0.000009169 0.000006179 21 6 0.000000491 -0.000013574 -0.000003125 22 6 0.000002833 0.000011496 0.000003880 23 6 0.000002120 -0.000013470 -0.000013036 24 1 -0.000001576 -0.000002545 0.000002854 25 1 -0.000000407 -0.000000501 0.000001513 26 1 -0.000003430 0.000001892 0.000002876 27 1 -0.000004875 0.000006809 -0.000000512 28 1 -0.000004344 0.000005552 0.000009565 29 6 0.000034427 0.000037472 -0.000006377 30 1 0.000001213 -0.000012755 -0.000004533 31 1 0.000008528 -0.000003321 -0.000000238 32 1 0.000038716 0.000000233 0.000087957 33 1 -0.000006240 -0.000003939 -0.000003207 34 1 0.000016037 -0.000054962 -0.000062277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493894 RMS 0.000090133 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 0.000340061 RMS 0.000060659 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= -1.65D-04 DEPred=-1.60D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.2495D+00 4.5340D-01 Trust test= 1.03D+00 RLast= 1.51D-01 DXMaxT set to 7.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00106 0.00110 0.00139 0.00209 Eigenvalues --- 0.00401 0.01184 0.01313 0.01898 0.01999 Eigenvalues --- 0.02079 0.02137 0.02149 0.02241 0.02323 Eigenvalues --- 0.02351 0.02463 0.02545 0.02830 0.02953 Eigenvalues --- 0.03207 0.03364 0.03779 0.04094 0.04989 Eigenvalues --- 0.05157 0.05194 0.05345 0.05458 0.05594 Eigenvalues --- 0.06920 0.06944 0.08549 0.09619 0.11857 Eigenvalues --- 0.12157 0.13031 0.13585 0.13793 0.14305 Eigenvalues --- 0.14713 0.15027 0.15231 0.15536 0.15925 Eigenvalues --- 0.15987 0.15997 0.16008 0.16045 0.16087 Eigenvalues --- 0.16227 0.16400 0.16545 0.16666 0.17407 Eigenvalues --- 0.18046 0.18622 0.19152 0.19798 0.20015 Eigenvalues --- 0.20369 0.21996 0.22014 0.23318 0.28700 Eigenvalues --- 0.29844 0.32700 0.33690 0.33786 0.33876 Eigenvalues --- 0.33963 0.34025 0.34072 0.34097 0.34119 Eigenvalues --- 0.34250 0.34308 0.34470 0.34518 0.34706 Eigenvalues --- 0.34789 0.34970 0.35079 0.35128 0.35133 Eigenvalues --- 0.35151 0.35168 0.41290 0.41400 0.43495 Eigenvalues --- 0.44590 0.45651 0.45944 0.46627 0.62702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.51208128D-06 EMin= 2.59698044D-04 Quartic linear search produced a step of 0.06687. Iteration 1 RMS(Cart)= 0.02068586 RMS(Int)= 0.00015159 Iteration 2 RMS(Cart)= 0.00024249 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53836 -0.00015 0.00000 -0.00017 -0.00017 2.53819 R2 2.84387 -0.00003 -0.00001 -0.00002 -0.00004 2.84384 R3 2.06268 0.00000 -0.00001 0.00001 0.00000 2.06269 R4 2.85479 0.00006 0.00000 0.00054 0.00054 2.85533 R5 2.06288 -0.00002 -0.00001 -0.00002 -0.00003 2.06285 R6 2.08257 0.00000 -0.00007 -0.00003 -0.00009 2.08248 R7 2.91319 0.00006 0.00003 0.00038 0.00041 2.91360 R8 3.64391 -0.00001 0.00001 -0.00043 -0.00042 3.64349 R9 2.07258 0.00000 0.00001 -0.00005 -0.00005 2.07253 R10 2.06989 0.00001 -0.00001 0.00004 0.00003 2.06993 R11 2.06917 0.00001 -0.00002 -0.00002 -0.00004 2.06913 R12 3.57428 0.00001 -0.00001 0.00012 0.00012 3.57439 R13 3.58095 0.00001 -0.00004 -0.00011 -0.00015 3.58081 R14 3.58287 0.00000 0.00002 -0.00016 -0.00015 3.58273 R15 2.07199 0.00000 0.00000 -0.00004 -0.00004 2.07195 R16 2.07110 0.00002 -0.00001 0.00010 0.00008 2.07119 R17 2.07101 0.00000 0.00000 0.00003 0.00003 2.07103 R18 2.07180 0.00000 0.00000 0.00001 0.00000 2.07181 R19 2.07252 0.00000 0.00000 -0.00003 -0.00003 2.07249 R20 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R21 2.66212 -0.00001 0.00000 0.00006 0.00007 2.66218 R22 2.65790 0.00000 0.00000 -0.00003 -0.00003 2.65787 R23 2.63626 0.00000 0.00000 -0.00007 -0.00007 2.63618 R24 2.05814 -0.00001 0.00000 0.00002 0.00002 2.05816 R25 2.63927 0.00000 0.00000 0.00007 0.00007 2.63934 R26 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R27 2.63634 0.00000 0.00000 -0.00002 -0.00002 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63976 0.00000 0.00000 0.00002 0.00002 2.63978 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07690 0.00000 -0.00001 -0.00009 -0.00010 2.07680 R33 2.07684 0.00000 -0.00001 0.00010 0.00009 2.07693 R34 2.05919 0.00009 0.00003 0.00011 0.00014 2.05934 A1 2.28892 -0.00026 -0.00022 -0.00071 -0.00093 2.28799 A2 2.01588 0.00014 0.00011 0.00044 0.00055 2.01643 A3 1.97837 0.00012 0.00012 0.00027 0.00038 1.97875 A4 2.32390 -0.00034 -0.00027 -0.00086 -0.00113 2.32277 A5 2.00164 0.00012 0.00017 0.00026 0.00042 2.00205 A6 1.95750 0.00021 0.00014 0.00065 0.00078 1.95828 A7 1.84291 0.00004 0.00011 0.00002 0.00009 1.84300 A8 2.05860 -0.00013 -0.00063 -0.00063 -0.00128 2.05733 A9 1.91105 0.00006 0.00068 0.00041 0.00109 1.91214 A10 1.85935 0.00011 -0.00172 0.00023 -0.00150 1.85785 A11 1.81855 -0.00012 0.00167 -0.00052 0.00115 1.81970 A12 1.95339 0.00004 0.00013 0.00046 0.00059 1.95399 A13 1.94120 0.00003 -0.00009 -0.00009 -0.00017 1.94103 A14 1.91841 0.00003 0.00000 0.00004 0.00004 1.91845 A15 1.97270 -0.00002 0.00011 0.00020 0.00031 1.97301 A16 1.88401 -0.00003 0.00009 -0.00002 0.00006 1.88408 A17 1.87814 -0.00002 -0.00005 -0.00029 -0.00034 1.87781 A18 1.86567 0.00001 -0.00007 0.00016 0.00009 1.86576 A19 1.92129 -0.00002 0.00020 -0.00045 -0.00025 1.92104 A20 1.91241 0.00002 -0.00015 0.00003 -0.00012 1.91229 A21 1.89311 0.00001 -0.00008 0.00022 0.00015 1.89326 A22 1.91088 0.00000 0.00000 -0.00029 -0.00029 1.91059 A23 1.92563 0.00001 -0.00006 0.00064 0.00058 1.92621 A24 1.90028 -0.00002 0.00008 -0.00016 -0.00007 1.90021 A25 1.94336 0.00001 -0.00011 0.00004 -0.00007 1.94329 A26 1.91777 -0.00001 0.00008 -0.00043 -0.00035 1.91742 A27 1.96427 0.00000 0.00003 0.00066 0.00069 1.96496 A28 1.87847 0.00000 -0.00002 0.00029 0.00027 1.87873 A29 1.87929 0.00000 -0.00001 -0.00004 -0.00006 1.87923 A30 1.87739 0.00000 0.00004 -0.00055 -0.00051 1.87688 A31 1.93103 -0.00001 0.00008 0.00001 0.00009 1.93112 A32 1.95181 0.00001 0.00001 0.00063 0.00065 1.95246 A33 1.94153 0.00002 -0.00014 -0.00039 -0.00053 1.94100 A34 1.87381 0.00000 0.00000 0.00017 0.00018 1.87399 A35 1.88247 -0.00001 0.00005 -0.00009 -0.00004 1.88243 A36 1.88016 -0.00001 0.00000 -0.00035 -0.00035 1.87981 A37 2.10197 -0.00001 0.00000 -0.00054 -0.00054 2.10143 A38 2.13483 0.00001 0.00001 0.00047 0.00048 2.13531 A39 2.04639 0.00000 0.00000 0.00006 0.00006 2.04644 A40 2.12248 0.00000 0.00000 -0.00005 -0.00005 2.12243 A41 2.09199 0.00000 0.00000 -0.00001 -0.00001 2.09198 A42 2.06872 0.00000 -0.00001 0.00006 0.00006 2.06877 A43 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A44 2.09406 0.00000 0.00000 0.00002 0.00002 2.09408 A45 2.09551 0.00000 0.00000 -0.00003 -0.00003 2.09548 A46 2.08772 0.00000 0.00000 0.00003 0.00003 2.08775 A47 2.09729 0.00000 0.00000 -0.00004 -0.00004 2.09724 A48 2.09818 0.00000 0.00000 0.00001 0.00001 2.09820 A49 2.09507 0.00000 0.00000 -0.00003 -0.00003 2.09504 A50 2.09554 0.00000 0.00000 0.00006 0.00006 2.09560 A51 2.09257 0.00000 0.00000 -0.00003 -0.00003 2.09255 A52 2.12110 0.00000 0.00000 -0.00002 -0.00001 2.12109 A53 2.09040 0.00000 0.00000 0.00002 0.00001 2.09041 A54 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 A55 1.92475 0.00002 0.00005 -0.00038 -0.00032 1.92443 A56 1.93081 0.00002 0.00005 0.00056 0.00061 1.93142 A57 1.98639 -0.00005 -0.00005 -0.00021 -0.00026 1.98613 A58 1.85374 -0.00001 0.00000 -0.00003 -0.00003 1.85371 A59 1.87996 0.00000 -0.00002 -0.00014 -0.00015 1.87981 A60 1.88258 0.00002 -0.00003 0.00020 0.00017 1.88275 D1 0.00008 -0.00004 0.00034 0.00392 0.00426 0.00433 D2 -3.12111 0.00009 -0.00130 0.00073 -0.00058 -3.12169 D3 3.13580 -0.00005 0.00078 0.00332 0.00409 3.13989 D4 0.01461 0.00009 -0.00087 0.00013 -0.00074 0.01387 D5 2.11207 0.00000 0.00032 0.01348 0.01381 2.12587 D6 -2.12558 0.00001 0.00039 0.01356 0.01395 -2.11163 D7 -0.00280 0.00002 0.00035 0.01409 0.01443 0.01164 D8 -1.02375 0.00000 -0.00010 0.01407 0.01397 -1.00978 D9 1.02179 0.00002 -0.00004 0.01415 0.01411 1.03589 D10 -3.13861 0.00002 -0.00008 0.01468 0.01459 -3.12402 D11 2.53072 0.00030 0.00000 0.00000 0.00000 2.53072 D12 0.45643 0.00021 0.00255 0.00008 0.00263 0.45906 D13 -1.80388 0.00021 0.00226 -0.00041 0.00185 -1.80203 D14 -0.63088 0.00017 0.00161 0.00313 0.00474 -0.62614 D15 -2.70518 0.00007 0.00416 0.00321 0.00737 -2.69781 D16 1.31770 0.00008 0.00387 0.00272 0.00659 1.32429 D17 0.80179 0.00002 -0.00246 -0.00160 -0.00406 0.79773 D18 2.88727 0.00002 -0.00240 -0.00166 -0.00406 2.88321 D19 -1.31317 0.00004 -0.00241 -0.00131 -0.00372 -1.31689 D20 -1.26383 -0.00004 -0.00083 -0.00141 -0.00225 -1.26608 D21 0.82166 -0.00004 -0.00077 -0.00147 -0.00225 0.81941 D22 2.90440 -0.00002 -0.00078 -0.00111 -0.00190 2.90249 D23 3.04228 0.00002 -0.00192 -0.00114 -0.00306 3.03922 D24 -1.15542 0.00002 -0.00186 -0.00120 -0.00306 -1.15848 D25 0.92732 0.00004 -0.00187 -0.00085 -0.00271 0.92461 D26 1.22303 -0.00004 -0.00027 -0.00107 -0.00135 1.22168 D27 -0.87939 -0.00004 -0.00030 -0.00046 -0.00076 -0.88015 D28 -2.95173 -0.00004 -0.00027 -0.00042 -0.00069 -2.95242 D29 -3.09562 -0.00003 0.00091 -0.00113 -0.00022 -3.09584 D30 1.08515 -0.00003 0.00088 -0.00052 0.00037 1.08552 D31 -0.98719 -0.00003 0.00091 -0.00048 0.00043 -0.98676 D32 -1.09337 0.00005 -0.00011 -0.00094 -0.00105 -1.09442 D33 3.08741 0.00005 -0.00014 -0.00033 -0.00047 3.08694 D34 1.01506 0.00005 -0.00011 -0.00029 -0.00040 1.01466 D35 -3.09304 0.00000 -0.00066 -0.00404 -0.00470 -3.09774 D36 -1.01352 0.00000 -0.00071 -0.00393 -0.00464 -1.01815 D37 1.07811 -0.00001 -0.00058 -0.00448 -0.00507 1.07304 D38 -0.98971 0.00001 -0.00072 -0.00446 -0.00518 -0.99489 D39 1.08982 0.00001 -0.00077 -0.00435 -0.00512 1.08470 D40 -3.10174 0.00000 -0.00064 -0.00490 -0.00555 -3.10729 D41 1.10136 -0.00001 -0.00065 -0.00444 -0.00509 1.09626 D42 -3.10230 0.00000 -0.00070 -0.00433 -0.00503 -3.10733 D43 -1.01068 -0.00001 -0.00058 -0.00488 -0.00546 -1.01614 D44 -3.11068 -0.00001 -0.00044 -0.00371 -0.00415 -3.11483 D45 -1.02275 -0.00001 -0.00037 -0.00307 -0.00344 -1.02618 D46 1.08044 -0.00001 -0.00046 -0.00335 -0.00381 1.07662 D47 1.06377 0.00000 -0.00058 -0.00301 -0.00359 1.06018 D48 -3.13148 0.00000 -0.00052 -0.00236 -0.00288 -3.13436 D49 -1.02830 0.00001 -0.00061 -0.00264 -0.00325 -1.03155 D50 -1.04277 0.00000 -0.00056 -0.00352 -0.00408 -1.04686 D51 1.04516 0.00001 -0.00050 -0.00287 -0.00337 1.04179 D52 -3.13485 0.00001 -0.00059 -0.00315 -0.00374 -3.13859 D53 1.06861 0.00002 0.00078 0.02808 0.02886 1.09746 D54 -2.07132 0.00002 0.00091 0.03042 0.03133 -2.03999 D55 -3.10883 0.00001 0.00094 0.02806 0.02899 -3.07984 D56 0.03443 0.00000 0.00107 0.03040 0.03147 0.06590 D57 -1.01138 0.00000 0.00095 0.02800 0.02895 -0.98243 D58 2.13188 0.00000 0.00109 0.03034 0.03142 2.16331 D59 -3.13972 0.00000 0.00012 0.00218 0.00230 -3.13742 D60 0.00324 0.00000 0.00013 0.00276 0.00290 0.00614 D61 0.00028 0.00000 -0.00001 -0.00004 -0.00005 0.00023 D62 -3.13994 0.00000 0.00001 0.00054 0.00055 -3.13939 D63 3.14086 0.00000 -0.00013 -0.00233 -0.00247 3.13839 D64 -0.00265 0.00000 -0.00013 -0.00286 -0.00300 -0.00565 D65 0.00089 0.00000 0.00000 -0.00007 -0.00007 0.00082 D66 3.14056 0.00000 0.00000 -0.00059 -0.00060 3.13996 D67 -0.00095 0.00000 0.00000 0.00008 0.00009 -0.00086 D68 3.14158 0.00000 0.00001 0.00042 0.00043 -3.14118 D69 3.13930 0.00000 -0.00001 -0.00049 -0.00050 3.13879 D70 -0.00137 0.00000 -0.00001 -0.00015 -0.00016 -0.00153 D71 0.00044 0.00000 0.00001 -0.00002 0.00000 0.00043 D72 -3.14092 0.00000 0.00000 0.00024 0.00024 -3.14068 D73 3.14110 0.00000 0.00001 -0.00036 -0.00035 3.14075 D74 -0.00026 0.00000 0.00000 -0.00010 -0.00010 -0.00036 D75 0.00071 0.00001 -0.00003 -0.00009 -0.00011 0.00059 D76 -3.14084 0.00000 0.00000 0.00033 0.00033 -3.14051 D77 -3.14111 0.00000 -0.00002 -0.00035 -0.00036 -3.14148 D78 0.00052 0.00000 0.00001 0.00008 0.00008 0.00060 D79 -0.00140 0.00000 0.00002 0.00013 0.00015 -0.00124 D80 -3.14109 0.00000 0.00002 0.00065 0.00068 -3.14041 D81 3.14016 0.00000 0.00000 -0.00029 -0.00029 3.13987 D82 0.00046 0.00000 0.00000 0.00023 0.00023 0.00069 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.096227 0.001800 NO RMS Displacement 0.020693 0.001200 NO Predicted change in Energy=-2.859622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086158 0.201722 -0.055661 2 6 0 1.057096 0.931128 0.518187 3 6 0 1.969561 0.688940 1.697934 4 1 0 2.928519 1.162877 1.432999 5 6 0 2.292907 -0.771615 2.071305 6 1 0 2.547758 -1.361339 1.182427 7 1 0 3.149534 -0.801570 2.753288 8 1 0 1.464774 -1.277881 2.578032 9 14 0 1.343752 1.699442 3.216036 10 6 0 -0.275056 0.964713 3.862065 11 1 0 -0.673254 1.550606 4.698919 12 1 0 -1.028818 0.967257 3.066384 13 1 0 -0.160409 -0.069849 4.205035 14 6 0 1.059712 3.501903 2.705121 15 1 0 0.729067 4.099307 3.562892 16 1 0 1.974572 3.965339 2.316484 17 1 0 0.291522 3.577163 1.927083 18 6 0 2.676341 1.646662 4.563572 19 6 0 3.946832 2.209678 4.332295 20 6 0 4.947289 2.180561 5.304040 21 6 0 4.699756 1.583527 6.542181 22 6 0 3.449971 1.018763 6.797771 23 6 0 2.454418 1.051383 5.818399 24 1 0 1.487802 0.605597 6.041247 25 1 0 3.249009 0.552975 7.759501 26 1 0 5.476659 1.559699 7.302165 27 1 0 5.918504 2.623607 5.097432 28 1 0 4.164102 2.683463 3.375983 29 6 0 -0.461188 -1.158326 0.284021 30 1 0 -1.539834 -1.095190 0.484851 31 1 0 -0.347081 -1.845653 -0.565979 32 1 0 0.011121 -1.618215 1.151771 33 1 0 -0.403563 0.663338 -0.915029 34 1 0 1.227056 1.906634 0.058711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343152 0.000000 3 C 2.619100 1.510976 0.000000 4 H 3.349469 2.095903 1.102002 0.000000 5 C 3.215760 2.615098 1.541810 2.133939 0.000000 6 H 3.167885 2.814018 2.191735 2.565040 1.096736 7 H 4.275636 3.517985 2.174334 2.377197 1.095358 8 H 3.320564 3.047767 2.213089 3.067727 1.094934 9 Si 3.811654 2.819727 1.928052 2.445119 2.883994 10 C 4.007644 3.599621 3.130146 4.025236 3.579956 11 H 5.000223 4.566878 4.090580 4.877431 4.592948 12 H 3.402408 3.293273 3.307626 4.285642 3.879138 13 H 4.276457 4.009628 3.376105 4.329581 3.326265 14 C 4.411453 3.375139 3.123301 3.252964 4.492821 15 H 5.357091 4.406266 4.080134 4.242247 5.328818 16 H 4.833010 3.644457 3.334279 3.089393 4.753964 17 H 3.920084 3.093961 3.348158 3.609246 4.789385 18 C 5.489464 4.415776 3.103006 3.177756 3.493777 19 C 6.179875 4.953048 3.627961 3.246333 4.090922 20 C 7.501519 6.292779 4.908747 4.482864 5.119732 21 C 8.168610 7.069872 5.632138 5.423834 5.597173 22 C 7.678042 6.720618 5.320596 5.391982 5.184952 23 C 6.390240 5.482628 4.164695 4.412362 4.170146 24 H 6.268972 5.549384 4.370745 4.860266 4.278475 25 H 8.438232 7.575229 6.196617 6.363908 5.918127 26 H 9.221670 8.120959 6.668235 6.410740 6.552342 27 H 8.150838 6.889648 5.558208 4.949931 5.816350 28 H 5.879187 4.570684 3.407342 2.759354 4.140183 29 C 1.504893 2.593422 3.364533 4.265940 3.305899 30 H 2.148950 3.294104 4.119532 5.095491 4.160702 31 H 2.154034 3.295094 4.112942 4.876138 3.883087 32 H 2.185335 2.827479 3.075182 4.040392 2.601696 33 H 1.091526 2.063818 3.529865 4.106768 4.271795 34 H 2.054618 1.091612 2.172819 2.310155 3.515620 6 7 8 9 10 6 H 0.000000 7 H 1.772874 0.000000 8 H 1.768483 1.759547 0.000000 9 Si 3.866985 3.119302 3.047317 0.000000 10 C 4.534232 4.009608 3.115281 1.891486 0.000000 11 H 5.587491 4.892026 4.131544 2.507869 1.096429 12 H 4.665142 4.548121 3.390742 2.487485 1.096025 13 H 4.258906 3.687643 2.597633 2.524086 1.095943 14 C 5.308860 4.784303 4.798599 1.894882 3.091514 15 H 6.228395 5.525641 5.515919 2.501499 3.305064 16 H 5.476141 4.928970 5.274433 2.518217 4.056279 17 H 5.480322 5.293785 5.037034 2.508869 3.300009 18 C 4.527333 3.081376 3.736738 1.895898 3.109326 19 C 4.962987 3.492357 4.626134 2.877916 4.426669 20 C 5.940581 4.316406 5.614254 4.192459 5.552519 21 C 6.483078 4.737888 5.862357 4.726462 5.684603 22 C 6.165304 4.445415 5.198248 4.210500 4.743113 23 C 5.227062 3.648496 4.111550 2.902732 3.359284 24 H 5.347942 3.943621 3.942319 3.032996 2.825857 25 H 6.885801 5.187181 5.777815 5.058405 5.270538 26 H 7.386617 5.628798 6.816487 5.813509 6.728337 27 H 6.524491 4.989392 6.434648 5.032106 6.529797 28 H 4.876954 3.682737 4.859562 2.991363 4.785029 29 C 3.146761 4.388835 2.997684 4.474523 4.164653 30 H 4.155220 5.217489 3.666395 4.856378 4.153123 31 H 3.416369 4.932947 3.672873 5.452545 5.245085 32 H 2.549794 3.616823 2.064741 4.128431 3.754878 33 H 4.148365 5.312910 4.411405 4.603512 4.788316 34 H 3.699546 4.276802 4.067508 3.166267 4.196315 11 12 13 14 15 11 H 0.000000 12 H 1.769715 0.000000 13 H 1.769973 1.768120 0.000000 14 C 3.284198 3.304073 4.061508 0.000000 15 H 3.122969 3.625799 4.311076 1.096353 0.000000 16 H 4.303244 4.309431 4.940396 1.096714 1.767135 17 H 3.566623 3.138935 4.323656 1.095958 1.771990 18 C 3.353704 4.053562 3.334982 3.083706 3.287659 19 C 4.681237 5.282351 4.699134 3.557106 3.810078 20 C 5.688015 6.495619 5.688649 4.859380 4.950412 21 C 5.680487 6.728857 5.640665 5.626110 5.565221 22 C 4.657148 5.829705 4.576265 5.350618 5.230441 23 C 3.359284 4.440000 3.270692 4.200328 4.165813 24 H 2.713862 3.913309 2.558222 4.438647 4.350165 25 H 5.074109 6.363708 4.964501 6.247876 6.044676 26 H 6.678203 7.785503 6.635071 6.664412 6.555257 27 H 6.690397 7.425223 6.708521 5.486567 5.609168 28 H 5.141355 5.477922 5.193211 3.279807 3.720082 29 C 5.184072 3.547090 4.080392 5.467412 6.309548 30 H 5.050700 3.343522 4.098037 5.728918 6.450197 31 H 6.273764 4.644490 5.094203 6.424602 7.317665 32 H 4.805419 3.381106 3.427723 5.452342 6.246519 33 H 5.690026 4.041654 5.178006 4.827433 5.756780 34 H 5.026874 3.875241 4.798286 3.094571 4.163543 16 17 18 19 20 16 H 0.000000 17 H 1.770585 0.000000 18 C 3.304261 4.045401 0.000000 19 C 3.321995 4.584360 1.408767 0.000000 20 C 4.576895 5.918657 2.447559 1.395009 0.000000 21 C 5.563827 6.686273 2.830740 2.417138 1.396680 22 C 5.562468 6.343880 2.446305 2.782754 2.413082 23 C 4.580917 5.118596 1.406485 2.403633 2.784603 24 H 5.039710 5.214177 2.163323 3.397120 3.871955 25 H 6.549416 7.204828 3.426086 3.870059 3.400364 26 H 6.550475 7.736104 3.917810 3.403376 2.158287 27 H 5.008844 6.528653 3.427981 2.155055 1.087307 28 H 2.749506 4.230235 2.167661 1.089134 2.140957 29 C 6.026257 5.068637 6.002216 6.867504 8.099406 30 H 6.427665 5.221569 6.475326 7.471846 8.719970 31 H 6.889578 6.002509 6.902872 7.673102 8.871182 32 H 6.032227 5.260388 5.422472 6.344944 7.485839 33 H 5.196288 4.129301 6.361431 6.989386 8.343285 34 H 3.145565 2.675203 4.739386 5.074696 6.436508 21 22 23 24 25 21 C 0.000000 22 C 1.395079 0.000000 23 C 2.418384 1.396911 0.000000 24 H 3.394691 2.143162 1.087536 0.000000 25 H 2.156054 1.087321 2.155843 2.461100 0.000000 26 H 1.087070 2.157426 3.404979 4.290828 2.486980 27 H 2.157409 3.400049 3.871895 4.959262 4.301201 28 H 3.394348 3.871672 3.398838 4.310886 4.958992 29 C 8.562573 7.903532 6.634223 6.328952 8.519208 30 H 9.099409 8.319851 7.000611 6.552312 8.863972 31 H 9.367805 8.766260 7.549934 7.282229 9.380773 32 H 7.828855 7.117350 5.905410 5.570719 7.672032 33 H 9.082984 8.629215 7.325141 7.209049 9.412807 34 H 7.362026 7.151545 5.950788 6.127922 8.076066 26 27 28 29 30 26 H 0.000000 27 H 2.487564 0.000000 28 H 4.289587 2.458637 0.000000 29 C 9.586450 8.841516 6.761130 0.000000 30 H 10.136832 9.525343 7.427768 1.098997 0.000000 31 H 10.364365 9.555421 7.510175 1.099063 1.757867 32 H 8.820350 8.273963 6.379561 1.089753 1.767427 33 H 10.144099 8.942084 6.584622 2.181628 2.518571 34 H 8.405183 6.921881 4.498221 3.506410 4.104659 31 32 33 34 31 H 0.000000 32 H 1.769379 0.000000 33 H 2.533784 3.106301 0.000000 34 H 4.116771 3.885593 2.269994 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1802936 0.3191164 0.3128999 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.9270883076 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000006 0.000328 -0.000466 Rot= 1.000000 -0.000144 -0.000111 -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) = -796.936442745 A.U. after 10 cycles NFock= 10 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 -0.000335478 0.000251303 0.000319908 2 6 0.000579105 -0.000283304 -0.000565647 3 6 -0.000062584 -0.000373630 -0.000068788 4 1 -0.000175867 0.000470196 0.000209475 5 6 -0.000022460 -0.000013666 0.000025248 6 1 0.000016219 -0.000007880 -0.000000605 7 1 0.000002568 -0.000009032 -0.000001625 8 1 0.000006040 -0.000024429 -0.000011865 9 14 0.000064634 -0.000020544 0.000011517 10 6 -0.000018474 -0.000007997 -0.000007879 11 1 0.000008916 -0.000002472 0.000003724 12 1 0.000004478 -0.000011967 -0.000003681 13 1 0.000011879 -0.000006918 0.000000562 14 6 0.000006684 0.000004232 0.000002332 15 1 -0.000006879 0.000000592 0.000001186 16 1 -0.000009965 0.000007834 0.000000227 17 1 -0.000008656 0.000014778 0.000013631 18 6 -0.000003114 0.000016578 -0.000023788 19 6 -0.000033021 0.000003650 -0.000004097 20 6 0.000008875 -0.000002887 0.000040847 21 6 0.000018679 0.000005418 -0.000015315 22 6 -0.000018656 0.000008488 -0.000006740 23 6 0.000009979 0.000001179 0.000006548 24 1 -0.000020506 -0.000012056 -0.000004054 25 1 0.000004284 -0.000002647 -0.000000950 26 1 -0.000003389 -0.000001441 0.000004337 27 1 -0.000003526 0.000002796 -0.000003453 28 1 -0.000005076 -0.000001719 0.000040931 29 6 -0.000000906 0.000016497 0.000003468 30 1 0.000001445 -0.000006745 -0.000003161 31 1 0.000004241 -0.000004099 -0.000002110 32 1 0.000003988 0.000002961 0.000021903 33 1 -0.000002021 0.000001935 0.000008577 34 1 -0.000021437 -0.000015006 0.000009338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579105 RMS 0.000120284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423565 RMS 0.000054166 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= -3.95D-06 DEPred=-2.86D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.2495D+00 2.5677D-01 Trust test= 1.38D+00 RLast= 8.56D-02 DXMaxT set to 7.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00100 0.00113 0.00139 0.00208 Eigenvalues --- 0.00409 0.01116 0.01316 0.01946 0.02001 Eigenvalues --- 0.02079 0.02137 0.02148 0.02241 0.02323 Eigenvalues --- 0.02351 0.02458 0.02541 0.02795 0.02980 Eigenvalues --- 0.03204 0.03314 0.03795 0.04101 0.05013 Eigenvalues --- 0.05183 0.05279 0.05328 0.05462 0.05594 Eigenvalues --- 0.06918 0.06947 0.08594 0.09629 0.11900 Eigenvalues --- 0.12156 0.13033 0.13596 0.13785 0.14294 Eigenvalues --- 0.14714 0.15066 0.15250 0.15557 0.15916 Eigenvalues --- 0.15983 0.16001 0.16008 0.16022 0.16073 Eigenvalues --- 0.16254 0.16402 0.16627 0.16759 0.17410 Eigenvalues --- 0.18032 0.18648 0.19152 0.19798 0.20013 Eigenvalues --- 0.20382 0.21995 0.22014 0.23328 0.28915 Eigenvalues --- 0.29592 0.32711 0.33707 0.33788 0.33874 Eigenvalues --- 0.33966 0.34027 0.34071 0.34098 0.34125 Eigenvalues --- 0.34254 0.34309 0.34457 0.34519 0.34707 Eigenvalues --- 0.34790 0.34979 0.35098 0.35128 0.35135 Eigenvalues --- 0.35155 0.35176 0.41289 0.41399 0.43507 Eigenvalues --- 0.44881 0.45689 0.45950 0.46635 0.62638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.16268114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62719 -0.62719 Iteration 1 RMS(Cart)= 0.03094883 RMS(Int)= 0.00033909 Iteration 2 RMS(Cart)= 0.00056178 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000056 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 2.53819 -0.00004 -0.00011 -0.00003 -0.00013 2.53805 R2 2.84384 0.00000 -0.00002 0.00002 0.00000 2.84383 R3 2.06269 -0.00001 0.00000 -0.00002 -0.00002 2.06267 R4 2.85533 0.00002 0.00034 -0.00003 0.00031 2.85564 R5 2.06285 -0.00002 -0.00002 -0.00005 -0.00007 2.06278 R6 2.08248 0.00000 -0.00006 -0.00004 -0.00010 2.08238 R7 2.91360 0.00006 0.00025 0.00016 0.00041 2.91401 R8 3.64349 0.00002 -0.00027 0.00022 -0.00005 3.64344 R9 2.07253 0.00001 -0.00003 0.00002 -0.00001 2.07252 R10 2.06993 0.00000 0.00002 0.00002 0.00004 2.06997 R11 2.06913 0.00001 -0.00002 -0.00005 -0.00007 2.06905 R12 3.57439 0.00000 0.00007 0.00009 0.00017 3.57456 R13 3.58081 0.00003 -0.00009 0.00005 -0.00004 3.58077 R14 3.58273 -0.00001 -0.00009 -0.00016 -0.00025 3.58248 R15 2.07195 0.00000 -0.00002 -0.00002 -0.00004 2.07191 R16 2.07119 0.00000 0.00005 0.00000 0.00005 2.07124 R17 2.07103 0.00000 0.00002 0.00004 0.00005 2.07109 R18 2.07181 0.00000 0.00000 -0.00002 -0.00002 2.07179 R19 2.07249 0.00000 -0.00002 0.00000 -0.00001 2.07248 R20 2.07106 0.00000 0.00000 -0.00003 -0.00003 2.07103 R21 2.66218 -0.00002 0.00004 -0.00004 0.00001 2.66219 R22 2.65787 0.00000 -0.00002 0.00006 0.00004 2.65791 R23 2.63618 0.00002 -0.00005 0.00004 -0.00001 2.63618 R24 2.05816 -0.00004 0.00001 -0.00011 -0.00010 2.05806 R25 2.63934 -0.00003 0.00004 -0.00007 -0.00002 2.63932 R26 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R27 2.63632 0.00001 -0.00001 0.00004 0.00003 2.63635 R28 2.05426 0.00000 0.00000 0.00001 0.00000 2.05427 R29 2.63978 0.00000 0.00001 -0.00002 0.00000 2.63977 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05514 0.00002 0.00000 0.00007 0.00006 2.05521 R32 2.07680 0.00000 -0.00006 -0.00002 -0.00008 2.07672 R33 2.07693 0.00000 0.00006 0.00003 0.00009 2.07702 R34 2.05934 0.00002 0.00009 0.00003 0.00011 2.05945 A1 2.28799 -0.00005 -0.00059 0.00002 -0.00056 2.28742 A2 2.01643 0.00003 0.00034 0.00004 0.00039 2.01682 A3 1.97875 0.00003 0.00024 -0.00007 0.00017 1.97892 A4 2.32277 -0.00007 -0.00071 0.00007 -0.00064 2.32213 A5 2.00205 0.00002 0.00026 -0.00005 0.00021 2.00226 A6 1.95828 0.00005 0.00049 -0.00002 0.00046 1.95874 A7 1.84300 -0.00001 0.00006 0.00006 0.00012 1.84312 A8 2.05733 0.00002 -0.00080 0.00004 -0.00076 2.05657 A9 1.91214 -0.00001 0.00069 0.00034 0.00102 1.91316 A10 1.85785 0.00016 -0.00094 -0.00004 -0.00098 1.85687 A11 1.81970 -0.00015 0.00072 -0.00028 0.00043 1.82014 A12 1.95399 -0.00002 0.00037 -0.00016 0.00021 1.95420 A13 1.94103 0.00001 -0.00011 -0.00009 -0.00019 1.94084 A14 1.91845 0.00001 0.00003 -0.00006 -0.00003 1.91842 A15 1.97301 0.00003 0.00019 0.00031 0.00050 1.97352 A16 1.88408 -0.00001 0.00004 -0.00008 -0.00004 1.88403 A17 1.87781 -0.00002 -0.00021 -0.00016 -0.00037 1.87744 A18 1.86576 -0.00001 0.00006 0.00007 0.00012 1.86588 A19 1.92104 -0.00004 -0.00016 -0.00066 -0.00082 1.92022 A20 1.91229 0.00001 -0.00007 0.00040 0.00033 1.91262 A21 1.89326 0.00004 0.00009 0.00083 0.00093 1.89419 A22 1.91059 0.00002 -0.00018 -0.00011 -0.00029 1.91031 A23 1.92621 -0.00002 0.00036 -0.00020 0.00016 1.92638 A24 1.90021 -0.00002 -0.00005 -0.00025 -0.00030 1.89991 A25 1.94329 -0.00001 -0.00004 -0.00025 -0.00029 1.94300 A26 1.91742 0.00000 -0.00022 0.00004 -0.00018 1.91725 A27 1.96496 -0.00001 0.00043 0.00025 0.00069 1.96565 A28 1.87873 0.00001 0.00017 0.00041 0.00058 1.87931 A29 1.87923 0.00001 -0.00004 -0.00007 -0.00010 1.87913 A30 1.87688 0.00000 -0.00032 -0.00039 -0.00070 1.87617 A31 1.93112 0.00000 0.00006 -0.00010 -0.00004 1.93108 A32 1.95246 0.00001 0.00041 0.00073 0.00114 1.95360 A33 1.94100 0.00002 -0.00033 -0.00033 -0.00066 1.94034 A34 1.87399 0.00000 0.00011 0.00004 0.00015 1.87415 A35 1.88243 -0.00001 -0.00002 -0.00006 -0.00009 1.88235 A36 1.87981 -0.00001 -0.00022 -0.00031 -0.00053 1.87928 A37 2.10143 0.00006 -0.00034 0.00019 -0.00015 2.10128 A38 2.13531 -0.00005 0.00030 -0.00009 0.00021 2.13552 A39 2.04644 -0.00001 0.00004 -0.00011 -0.00007 2.04637 A40 2.12243 0.00001 -0.00003 0.00007 0.00003 2.12246 A41 2.09198 0.00000 0.00000 0.00004 0.00004 2.09202 A42 2.06877 -0.00002 0.00004 -0.00011 -0.00007 2.06870 A43 2.09363 0.00000 0.00001 0.00003 0.00004 2.09367 A44 2.09408 -0.00001 0.00002 -0.00007 -0.00005 2.09403 A45 2.09548 0.00001 -0.00002 0.00003 0.00001 2.09549 A46 2.08775 -0.00001 0.00002 -0.00008 -0.00006 2.08769 A47 2.09724 0.00001 -0.00003 0.00005 0.00002 2.09726 A48 2.09820 0.00000 0.00001 0.00003 0.00004 2.09823 A49 2.09504 0.00001 -0.00002 0.00004 0.00002 2.09506 A50 2.09560 -0.00001 0.00003 -0.00004 -0.00001 2.09559 A51 2.09255 0.00000 -0.00002 0.00000 -0.00002 2.09253 A52 2.12109 0.00000 -0.00001 0.00004 0.00003 2.12112 A53 2.09041 -0.00001 0.00001 -0.00009 -0.00008 2.09033 A54 2.07169 0.00001 0.00000 0.00005 0.00005 2.07173 A55 1.92443 0.00001 -0.00020 -0.00016 -0.00036 1.92406 A56 1.93142 0.00001 0.00038 0.00023 0.00061 1.93202 A57 1.98613 -0.00001 -0.00017 0.00004 -0.00013 1.98600 A58 1.85371 -0.00001 -0.00002 -0.00004 -0.00005 1.85366 A59 1.87981 -0.00001 -0.00010 -0.00013 -0.00023 1.87958 A60 1.88275 0.00000 0.00010 0.00006 0.00016 1.88291 D1 0.00433 -0.00008 0.00267 0.00121 0.00387 0.00821 D2 -3.12169 0.00014 -0.00036 0.00093 0.00057 -3.12112 D3 3.13989 -0.00010 0.00257 0.00043 0.00300 -3.14029 D4 0.01387 0.00012 -0.00046 0.00016 -0.00030 0.01356 D5 2.12587 -0.00001 0.00866 0.00270 0.01136 2.13724 D6 -2.11163 0.00000 0.00875 0.00270 0.01144 -2.10019 D7 0.01164 0.00000 0.00905 0.00296 0.01202 0.02365 D8 -1.00978 0.00001 0.00876 0.00346 0.01222 -0.99756 D9 1.03589 0.00001 0.00885 0.00345 0.01230 1.04819 D10 -3.12402 0.00002 0.00915 0.00372 0.01287 -3.11115 D11 2.53072 0.00042 0.00000 0.00000 0.00000 2.53073 D12 0.45906 0.00022 0.00165 -0.00001 0.00164 0.46070 D13 -1.80203 0.00024 0.00116 -0.00015 0.00101 -1.80102 D14 -0.62614 0.00021 0.00297 0.00027 0.00324 -0.62290 D15 -2.69781 0.00001 0.00462 0.00026 0.00488 -2.69293 D16 1.32429 0.00003 0.00413 0.00012 0.00425 1.32854 D17 0.79773 0.00005 -0.00255 0.00164 -0.00091 0.79682 D18 2.88321 0.00004 -0.00255 0.00144 -0.00110 2.88211 D19 -1.31689 0.00005 -0.00233 0.00169 -0.00064 -1.31753 D20 -1.26608 -0.00007 -0.00141 0.00157 0.00016 -1.26592 D21 0.81941 -0.00007 -0.00141 0.00137 -0.00004 0.81937 D22 2.90249 -0.00006 -0.00119 0.00162 0.00042 2.90292 D23 3.03922 0.00004 -0.00192 0.00201 0.00010 3.03932 D24 -1.15848 0.00003 -0.00192 0.00182 -0.00010 -1.15858 D25 0.92461 0.00004 -0.00170 0.00206 0.00036 0.92497 D26 1.22168 0.00004 -0.00084 0.00146 0.00062 1.22230 D27 -0.88015 0.00003 -0.00048 0.00176 0.00128 -0.87887 D28 -2.95242 0.00002 -0.00043 0.00134 0.00090 -2.95152 D29 -3.09584 -0.00005 -0.00014 0.00153 0.00140 -3.09444 D30 1.08552 -0.00006 0.00023 0.00183 0.00206 1.08758 D31 -0.98676 -0.00007 0.00027 0.00141 0.00168 -0.98508 D32 -1.09442 0.00004 -0.00066 0.00125 0.00059 -1.09383 D33 3.08694 0.00003 -0.00030 0.00154 0.00125 3.08818 D34 1.01466 0.00002 -0.00025 0.00112 0.00087 1.01553 D35 -3.09774 0.00000 -0.00295 -0.00144 -0.00439 -3.10214 D36 -1.01815 0.00001 -0.00291 -0.00106 -0.00397 -1.02212 D37 1.07304 0.00001 -0.00318 -0.00136 -0.00453 1.06851 D38 -0.99489 0.00001 -0.00325 -0.00143 -0.00468 -0.99957 D39 1.08470 0.00001 -0.00321 -0.00105 -0.00425 1.08045 D40 -3.10729 0.00001 -0.00348 -0.00134 -0.00482 -3.11211 D41 1.09626 -0.00002 -0.00319 -0.00193 -0.00512 1.09114 D42 -3.10733 -0.00001 -0.00315 -0.00154 -0.00470 -3.11203 D43 -1.01614 -0.00001 -0.00342 -0.00184 -0.00526 -1.02140 D44 -3.11483 -0.00002 -0.00260 0.00047 -0.00214 -3.11696 D45 -1.02618 -0.00003 -0.00216 0.00094 -0.00121 -1.02740 D46 1.07662 -0.00002 -0.00239 0.00083 -0.00156 1.07506 D47 1.06018 0.00000 -0.00225 0.00110 -0.00115 1.05903 D48 -3.13436 0.00000 -0.00180 0.00157 -0.00023 -3.13459 D49 -1.03155 0.00001 -0.00204 0.00146 -0.00058 -1.03214 D50 -1.04686 0.00003 -0.00256 0.00156 -0.00100 -1.04786 D51 1.04179 0.00003 -0.00211 0.00204 -0.00008 1.04171 D52 -3.13859 0.00003 -0.00235 0.00192 -0.00043 -3.13902 D53 1.09746 0.00003 0.01810 0.02785 0.04594 1.14341 D54 -2.03999 0.00003 0.01965 0.02938 0.04903 -1.99096 D55 -3.07984 0.00000 0.01819 0.02744 0.04562 -3.03422 D56 0.06590 -0.00001 0.01974 0.02897 0.04870 0.11460 D57 -0.98243 0.00000 0.01816 0.02702 0.04518 -0.93725 D58 2.16331 -0.00001 0.01971 0.02856 0.04827 2.21157 D59 -3.13742 0.00000 0.00144 0.00177 0.00321 -3.13421 D60 0.00614 0.00000 0.00182 0.00224 0.00405 0.01019 D61 0.00023 0.00001 -0.00003 0.00031 0.00028 0.00051 D62 -3.13939 0.00001 0.00034 0.00078 0.00112 -3.13827 D63 3.13839 0.00000 -0.00155 -0.00178 -0.00333 3.13506 D64 -0.00565 0.00000 -0.00188 -0.00208 -0.00396 -0.00961 D65 0.00082 0.00000 -0.00004 -0.00029 -0.00034 0.00048 D66 3.13996 0.00000 -0.00037 -0.00059 -0.00097 3.13900 D67 -0.00086 0.00000 0.00006 -0.00009 -0.00004 -0.00090 D68 -3.14118 0.00000 0.00027 0.00005 0.00032 -3.14086 D69 3.13879 0.00000 -0.00031 -0.00055 -0.00087 3.13792 D70 -0.00153 0.00000 -0.00010 -0.00041 -0.00051 -0.00204 D71 0.00043 0.00000 0.00000 -0.00016 -0.00016 0.00027 D72 -3.14068 0.00000 0.00015 0.00012 0.00027 -3.14041 D73 3.14075 0.00000 -0.00022 -0.00030 -0.00052 3.14024 D74 -0.00036 0.00000 -0.00006 -0.00003 -0.00009 -0.00045 D75 0.00059 0.00000 -0.00007 0.00018 0.00011 0.00070 D76 -3.14051 0.00000 0.00021 0.00025 0.00046 -3.14005 D77 -3.14148 0.00000 -0.00023 -0.00009 -0.00032 3.14138 D78 0.00060 0.00000 0.00005 -0.00002 0.00003 0.00063 D79 -0.00124 0.00000 0.00010 0.00005 0.00015 -0.00109 D80 -3.14041 0.00000 0.00042 0.00035 0.00077 -3.13964 D81 3.13987 0.00000 -0.00018 -0.00002 -0.00020 3.13966 D82 0.00069 0.00000 0.00015 0.00027 0.00042 0.00111 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.146687 0.001800 NO RMS Displacement 0.030977 0.001200 NO Predicted change in Energy=-1.658187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086869 0.195358 -0.054646 2 6 0 1.061598 0.921877 0.516265 3 6 0 1.969805 0.680391 1.699645 4 1 0 2.932733 1.145723 1.434070 5 6 0 2.282949 -0.780676 2.080528 6 1 0 2.535287 -1.376121 1.194756 7 1 0 3.138420 -0.813014 2.763887 8 1 0 1.450921 -1.279575 2.588098 9 14 0 1.348400 1.702578 3.211690 10 6 0 -0.275772 0.980131 3.858364 11 1 0 -0.669531 1.569881 4.694578 12 1 0 -1.029212 0.987007 3.062366 13 1 0 -0.169359 -0.054983 4.202412 14 6 0 1.074903 3.503971 2.691414 15 1 0 0.744819 4.107063 3.545399 16 1 0 1.992347 3.961737 2.302168 17 1 0 0.308846 3.578717 1.911248 18 6 0 2.678070 1.649919 4.561928 19 6 0 3.933423 2.253068 4.349958 20 6 0 4.933063 2.221962 5.322477 21 6 0 4.699984 1.582420 6.542042 22 6 0 3.465259 0.977552 6.778423 23 6 0 2.470411 1.012564 5.798420 24 1 0 1.515364 0.535658 6.006398 25 1 0 3.275379 0.478871 7.725801 26 1 0 5.476207 1.557118 7.302675 27 1 0 5.892277 2.696840 5.131041 28 1 0 4.138996 2.761087 3.408814 29 6 0 -0.472799 -1.156818 0.296193 30 1 0 -1.553722 -1.084653 0.480840 31 1 0 -0.350875 -1.857115 -0.542115 32 1 0 -0.015612 -1.606694 1.177264 33 1 0 -0.396303 0.653005 -0.919811 34 1 0 1.241441 1.891795 0.048870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343081 0.000000 3 C 2.618825 1.511140 0.000000 4 H 3.349389 2.096096 1.101950 0.000000 5 C 3.214713 2.614825 1.542028 2.133340 0.000000 6 H 3.166276 2.812989 2.191786 2.564163 1.096732 7 H 4.274682 3.517789 2.174518 2.376419 1.095379 8 H 3.319663 3.048026 2.213607 3.067510 1.094897 9 Si 3.812102 2.820827 1.928027 2.445430 2.884348 10 C 4.007370 3.600219 3.129301 4.024813 3.578854 11 H 5.001658 4.568919 4.089854 4.877205 4.590808 12 H 3.404130 3.295202 3.308341 4.286437 3.880608 13 H 4.272103 4.007143 3.373521 4.327631 3.323077 14 C 4.411799 3.376190 3.123629 3.254808 4.493413 15 H 5.356739 4.406973 4.080377 4.244315 5.329323 16 H 4.834359 3.646435 3.336281 3.093195 4.756475 17 H 3.919327 3.093769 3.347215 3.609977 4.788533 18 C 5.490248 4.417060 3.103914 3.178452 3.495891 19 C 6.199248 4.971584 3.654211 3.275667 4.132550 20 C 7.517058 6.306991 4.927702 4.503256 5.152588 21 C 8.168296 7.069948 5.631726 5.422662 5.597444 22 C 7.662648 6.707855 5.302704 5.373451 5.153585 23 C 6.372400 5.467554 4.142572 4.390789 4.132018 24 H 6.236397 5.522376 4.333080 4.825691 4.211220 25 H 8.413223 7.554766 6.169253 6.336243 5.868601 26 H 9.221145 8.120817 6.667642 6.409293 6.552327 27 H 8.176278 6.912461 5.588052 4.983218 5.867367 28 H 5.915931 4.606507 3.457736 2.822070 4.213470 29 C 1.504891 2.593025 3.363232 4.265455 3.304464 30 H 2.148653 3.296562 4.125059 5.100147 4.167908 31 H 2.154505 3.292119 4.104873 4.868719 3.869626 32 H 2.185290 2.826831 3.073356 4.041594 2.604146 33 H 1.091516 2.063996 3.529981 4.106824 4.270348 34 H 2.054665 1.091577 2.173263 2.309951 3.514894 6 7 8 9 10 6 H 0.000000 7 H 1.772859 0.000000 8 H 1.768211 1.759612 0.000000 9 Si 3.867184 3.119760 3.048380 0.000000 10 C 4.533076 4.008735 3.114694 1.891574 0.000000 11 H 5.585565 4.889402 4.129525 2.507711 1.096406 12 H 4.666689 4.549541 3.393138 2.487444 1.096053 13 H 4.255175 3.685834 2.594407 2.524707 1.095972 14 C 5.309238 4.785365 4.799415 1.894863 3.091256 15 H 6.228692 5.526956 5.516419 2.501443 3.304127 16 H 5.478492 4.932029 5.276955 2.519066 4.056610 17 H 5.479125 5.293466 5.036414 2.508330 3.299346 18 C 4.529365 3.083976 3.739497 1.895768 3.109469 19 C 5.008103 3.542387 4.663318 2.877678 4.424856 20 C 5.977760 4.356398 5.644724 4.192253 5.551372 21 C 6.483236 4.738253 5.863540 4.726394 5.685335 22 C 6.130413 4.407886 5.168269 4.210503 4.745742 23 C 5.186883 3.603799 4.074240 2.902792 3.362498 24 H 5.277030 3.868735 3.870918 3.033146 2.831921 25 H 6.829588 5.129163 5.728592 5.058449 5.274372 26 H 7.386446 5.628799 6.817404 5.813442 6.729150 27 H 6.584279 5.050368 6.481056 5.031827 6.527758 28 H 4.958873 3.767131 4.922019 2.991107 4.781639 29 C 3.147077 4.387325 2.994761 4.471357 4.158657 30 H 4.161085 5.225159 3.675107 4.862974 4.159826 31 H 3.402646 4.918838 3.657629 5.445182 5.236393 32 H 2.561358 3.618732 2.061111 4.117123 3.734654 33 H 4.145234 5.311601 4.410502 4.605963 4.790876 34 H 3.696805 4.276194 4.068065 3.170280 4.200632 11 12 13 14 15 11 H 0.000000 12 H 1.770093 0.000000 13 H 1.769910 1.767709 0.000000 14 C 3.285791 3.301517 4.061706 0.000000 15 H 3.123826 3.621499 4.311614 1.096342 0.000000 16 H 4.304671 4.307753 4.941451 1.096707 1.767221 17 H 3.569253 3.135671 4.322255 1.095942 1.771912 18 C 3.351184 4.053650 3.338232 3.083258 3.287605 19 C 4.666122 5.280961 4.709744 3.533647 3.775157 20 C 5.675256 6.494762 5.698573 4.842669 4.924733 21 C 5.678466 6.729513 5.644950 5.626803 5.567497 22 C 4.667949 5.831761 4.573009 5.366585 5.258048 23 C 3.374656 4.442297 3.264243 4.219957 4.198773 24 H 2.750319 3.917385 2.538014 4.471466 4.405132 25 H 5.093224 6.366736 4.956358 6.272031 6.086318 26 H 6.676259 7.786252 6.639497 6.665242 6.557848 27 H 6.672171 7.423608 6.721482 5.459884 5.567703 28 H 5.118016 5.475194 5.207876 3.233451 3.653867 29 C 5.178743 3.543626 4.069971 5.464011 6.304631 30 H 5.058056 3.351292 4.102046 5.731647 6.452033 31 H 6.266482 4.641277 5.078500 6.421043 7.312984 32 H 4.784322 3.362778 3.403376 5.440659 6.231640 33 H 5.695321 4.045969 5.175898 4.830466 5.759408 34 H 5.033691 3.880163 4.799189 3.099982 4.168905 16 17 18 19 20 16 H 0.000000 17 H 1.770226 0.000000 18 C 3.304729 4.044699 0.000000 19 C 3.298601 4.565327 1.408770 0.000000 20 C 4.560361 5.904291 2.447583 1.395006 0.000000 21 C 5.564978 6.686670 2.830821 2.417151 1.396668 22 C 5.577785 6.357546 2.446343 2.782726 2.413045 23 C 4.598907 5.134940 1.406505 2.403601 2.784569 24 H 5.068219 5.242723 2.163320 3.397101 3.871955 25 H 6.572086 7.226229 3.426109 3.870028 3.400331 26 H 6.551682 7.736664 3.917892 3.403391 2.158288 27 H 4.981159 6.505342 3.427982 2.155026 1.087312 28 H 2.697096 4.193002 2.167642 1.089080 2.140865 29 C 6.024988 5.064055 6.000186 6.890219 8.118068 30 H 6.431010 5.221326 6.483920 7.497947 8.743771 31 H 6.887646 6.000207 6.893841 7.692930 8.885511 32 H 6.025341 5.247141 5.414554 6.368565 7.505383 33 H 5.199472 4.131818 6.363573 7.005511 8.356430 34 H 3.150536 2.680278 4.742373 5.086909 6.445775 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418410 1.396909 0.000000 24 H 3.394765 2.143218 1.087570 0.000000 25 H 2.156062 1.087319 2.155829 2.461142 0.000000 26 H 1.087072 2.157464 3.405016 4.290920 2.487026 27 H 2.157410 3.400034 3.871866 4.959266 4.301200 28 H 3.394272 3.871587 3.398783 4.310849 4.958903 29 C 8.559891 7.879285 6.606300 6.278830 8.480765 30 H 9.108254 8.312786 6.990610 6.525066 8.846145 31 H 9.355579 8.728602 7.509800 7.217426 9.325501 32 H 7.822285 7.082921 5.864802 5.500372 7.619943 33 H 9.083788 8.618573 7.313136 7.186140 9.394582 34 H 7.363323 7.146195 5.944809 6.116068 8.066507 26 27 28 29 30 26 H 0.000000 27 H 2.487583 0.000000 28 H 4.289502 2.458494 0.000000 29 C 9.583679 8.873592 6.804927 0.000000 30 H 10.145753 9.558607 7.467917 1.098952 0.000000 31 H 10.351454 9.586457 7.556226 1.099110 1.757833 32 H 8.814218 8.309988 6.427914 1.089814 1.767291 33 H 10.144608 8.963053 6.614373 2.181737 2.514140 34 H 8.406126 6.935910 4.521141 3.506255 4.105944 31 32 33 34 31 H 0.000000 32 H 1.769569 0.000000 33 H 2.538783 3.106266 0.000000 34 H 4.115708 3.884955 2.270494 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1800947 0.3197208 0.3124145 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.9294257840 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001062 -0.000640 -0.000558 Rot= 1.000000 -0.000136 -0.000136 -0.000329 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) = -796.936444854 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436476 0.000273483 0.000378316 2 6 0.000739760 -0.000355269 -0.000598027 3 6 -0.000052915 -0.000500189 -0.000131248 4 1 -0.000207123 0.000541918 0.000223709 5 6 -0.000014072 0.000020523 0.000030402 6 1 0.000009771 0.000001090 -0.000010305 7 1 -0.000004821 -0.000005608 0.000002891 8 1 0.000007739 -0.000016202 0.000007539 9 14 0.000055496 0.000017745 0.000007272 10 6 -0.000030896 -0.000036315 -0.000023775 11 1 0.000009278 0.000000516 0.000005698 12 1 0.000000511 -0.000002424 0.000009528 13 1 0.000019903 0.000005282 0.000009916 14 6 0.000007388 -0.000008801 -0.000002107 15 1 -0.000008238 0.000006489 0.000002743 16 1 -0.000013733 0.000009188 -0.000000921 17 1 -0.000008656 0.000005880 0.000012288 18 6 0.000032588 0.000048972 -0.000066121 19 6 -0.000026449 -0.000003484 0.000001857 20 6 0.000020461 -0.000026603 0.000044192 21 6 0.000017709 0.000030427 -0.000016611 22 6 -0.000044598 -0.000010485 -0.000012810 23 6 -0.000005053 0.000009461 0.000031227 24 1 -0.000019771 -0.000013877 0.000001491 25 1 0.000001652 -0.000004557 -0.000000450 26 1 -0.000007199 -0.000004602 0.000003941 27 1 -0.000005185 0.000002930 -0.000002498 28 1 -0.000012081 -0.000010624 0.000078235 29 6 -0.000011867 -0.000000059 -0.000002017 30 1 0.000000223 -0.000000337 -0.000002290 31 1 0.000004978 -0.000001506 0.000000209 32 1 -0.000002163 -0.000000485 -0.000024626 33 1 0.000007153 0.000010146 0.000005930 34 1 -0.000023313 0.000017377 0.000036421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739760 RMS 0.000144613 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 0.000491805 RMS 0.000064119 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= -2.11D-06 DEPred=-1.66D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.2495D+00 3.6228D-01 Trust test= 1.27D+00 RLast= 1.21D-01 DXMaxT set to 7.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00017 0.00099 0.00118 0.00139 0.00207 Eigenvalues --- 0.00407 0.01077 0.01321 0.01852 0.02000 Eigenvalues --- 0.02079 0.02137 0.02148 0.02242 0.02323 Eigenvalues --- 0.02351 0.02455 0.02550 0.02763 0.02918 Eigenvalues --- 0.03212 0.03285 0.03735 0.04131 0.04981 Eigenvalues --- 0.05175 0.05262 0.05355 0.05456 0.05595 Eigenvalues --- 0.06918 0.06947 0.08518 0.09749 0.11934 Eigenvalues --- 0.12145 0.13075 0.13658 0.13809 0.14259 Eigenvalues --- 0.14720 0.15142 0.15195 0.15572 0.15891 Eigenvalues --- 0.15985 0.16001 0.16008 0.16012 0.16076 Eigenvalues --- 0.16250 0.16408 0.16646 0.16938 0.17457 Eigenvalues --- 0.18121 0.18721 0.19184 0.19797 0.20008 Eigenvalues --- 0.20366 0.21992 0.22015 0.23337 0.28666 Eigenvalues --- 0.30232 0.32741 0.33728 0.33785 0.33873 Eigenvalues --- 0.33972 0.34030 0.34070 0.34099 0.34121 Eigenvalues --- 0.34259 0.34309 0.34458 0.34515 0.34705 Eigenvalues --- 0.34788 0.34972 0.35126 0.35129 0.35151 Eigenvalues --- 0.35164 0.35220 0.41288 0.41405 0.43507 Eigenvalues --- 0.45398 0.45814 0.46038 0.46629 0.63420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.86761414D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14483 -0.43377 0.28894 Iteration 1 RMS(Cart)= 0.00287841 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 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 2.53805 0.00003 0.00003 -0.00003 0.00000 2.53806 R2 2.84383 0.00002 0.00001 -0.00001 0.00000 2.84384 R3 2.06267 0.00000 0.00000 0.00000 0.00000 2.06266 R4 2.85564 -0.00002 -0.00011 0.00010 -0.00001 2.85563 R5 2.06278 -0.00001 0.00000 -0.00003 -0.00003 2.06275 R6 2.08238 -0.00001 0.00001 -0.00003 -0.00002 2.08236 R7 2.91401 0.00001 -0.00006 0.00008 0.00002 2.91403 R8 3.64344 0.00005 0.00012 0.00013 0.00024 3.64369 R9 2.07252 0.00001 0.00001 0.00002 0.00003 2.07255 R10 2.06997 0.00000 0.00000 0.00001 0.00000 2.06997 R11 2.06905 0.00001 0.00000 0.00000 0.00001 2.06906 R12 3.57456 0.00001 -0.00001 0.00016 0.00015 3.57471 R13 3.58077 0.00001 0.00004 0.00008 0.00012 3.58089 R14 3.58248 0.00001 0.00001 0.00005 0.00006 3.58254 R15 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R16 2.07124 -0.00001 -0.00002 -0.00001 -0.00003 2.07121 R17 2.07109 0.00000 0.00000 0.00001 0.00001 2.07110 R18 2.07179 0.00001 0.00000 0.00001 0.00000 2.07179 R19 2.07248 0.00000 0.00001 -0.00001 0.00000 2.07247 R20 2.07103 0.00000 0.00000 -0.00001 -0.00002 2.07101 R21 2.66219 -0.00003 -0.00002 -0.00011 -0.00013 2.66206 R22 2.65791 0.00002 0.00001 0.00015 0.00016 2.65807 R23 2.63618 0.00002 0.00002 0.00005 0.00008 2.63625 R24 2.05806 -0.00007 -0.00002 -0.00019 -0.00021 2.05785 R25 2.63932 -0.00003 -0.00002 -0.00009 -0.00011 2.63921 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63635 0.00002 0.00001 0.00006 0.00007 2.63642 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63977 -0.00002 -0.00001 -0.00007 -0.00008 2.63969 R30 2.05473 0.00000 0.00000 0.00000 -0.00001 2.05473 R31 2.05521 0.00002 0.00001 0.00002 0.00003 2.05524 R32 2.07672 0.00001 0.00002 0.00000 0.00001 2.07673 R33 2.07702 0.00000 -0.00001 0.00002 0.00000 2.07702 R34 2.05945 -0.00002 -0.00002 0.00004 0.00001 2.05946 A1 2.28742 0.00005 0.00019 -0.00015 0.00004 2.28746 A2 2.01682 -0.00003 -0.00010 0.00005 -0.00005 2.01677 A3 1.97892 -0.00002 -0.00009 0.00010 0.00001 1.97894 A4 2.32213 0.00007 0.00024 -0.00014 0.00010 2.32222 A5 2.00226 -0.00003 -0.00009 0.00004 -0.00004 2.00222 A6 1.95874 -0.00004 -0.00016 0.00010 -0.00006 1.95868 A7 1.84312 -0.00003 -0.00001 -0.00012 -0.00013 1.84299 A8 2.05657 0.00009 0.00026 -0.00015 0.00011 2.05668 A9 1.91316 -0.00009 -0.00017 -0.00035 -0.00052 1.91265 A10 1.85687 0.00017 0.00029 -0.00006 0.00023 1.85709 A11 1.82014 -0.00016 -0.00027 0.00077 0.00050 1.82063 A12 1.95420 -0.00001 -0.00014 0.00005 -0.00010 1.95410 A13 1.94084 -0.00001 0.00002 -0.00003 -0.00001 1.94083 A14 1.91842 0.00001 -0.00002 0.00007 0.00005 1.91847 A15 1.97352 0.00002 -0.00002 0.00008 0.00007 1.97358 A16 1.88403 0.00000 -0.00002 -0.00005 -0.00007 1.88396 A17 1.87744 -0.00001 0.00004 -0.00008 -0.00004 1.87740 A18 1.86588 -0.00002 -0.00001 0.00000 -0.00001 1.86587 A19 1.92022 -0.00003 -0.00005 -0.00057 -0.00062 1.91961 A20 1.91262 -0.00001 0.00008 0.00013 0.00021 1.91283 A21 1.89419 0.00007 0.00009 0.00130 0.00139 1.89558 A22 1.91031 0.00003 0.00004 -0.00019 -0.00015 1.91016 A23 1.92638 -0.00006 -0.00014 -0.00082 -0.00097 1.92541 A24 1.89991 0.00000 -0.00002 0.00018 0.00016 1.90007 A25 1.94300 -0.00002 -0.00002 -0.00011 -0.00013 1.94287 A26 1.91725 0.00002 0.00007 0.00020 0.00028 1.91752 A27 1.96565 -0.00002 -0.00010 -0.00012 -0.00022 1.96543 A28 1.87931 0.00000 0.00001 0.00010 0.00010 1.87942 A29 1.87913 0.00001 0.00000 -0.00010 -0.00010 1.87903 A30 1.87617 0.00001 0.00005 0.00003 0.00008 1.87625 A31 1.93108 0.00000 -0.00003 -0.00008 -0.00012 1.93096 A32 1.95360 0.00002 -0.00002 0.00035 0.00033 1.95392 A33 1.94034 0.00000 0.00006 -0.00016 -0.00010 1.94024 A34 1.87415 -0.00001 -0.00003 0.00006 0.00003 1.87418 A35 1.88235 -0.00001 0.00000 -0.00008 -0.00008 1.88227 A36 1.87928 -0.00001 0.00003 -0.00010 -0.00007 1.87921 A37 2.10128 0.00015 0.00013 0.00097 0.00111 2.10238 A38 2.13552 -0.00012 -0.00011 -0.00084 -0.00094 2.13457 A39 2.04637 -0.00003 -0.00003 -0.00014 -0.00016 2.04621 A40 2.12246 0.00002 0.00002 0.00010 0.00012 2.12258 A41 2.09202 0.00000 0.00001 0.00002 0.00003 2.09204 A42 2.06870 -0.00002 -0.00003 -0.00012 -0.00015 2.06856 A43 2.09367 0.00000 0.00000 0.00001 0.00002 2.09368 A44 2.09403 -0.00001 -0.00001 -0.00010 -0.00011 2.09392 A45 2.09549 0.00001 0.00001 0.00008 0.00009 2.09558 A46 2.08769 -0.00001 -0.00002 -0.00005 -0.00007 2.08762 A47 2.09726 0.00001 0.00002 0.00005 0.00006 2.09732 A48 2.09823 0.00000 0.00000 0.00001 0.00001 2.09824 A49 2.09506 0.00000 0.00001 0.00002 0.00003 2.09509 A50 2.09559 -0.00001 -0.00002 -0.00003 -0.00004 2.09555 A51 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254 A52 2.12112 0.00001 0.00001 0.00006 0.00007 2.12118 A53 2.09033 -0.00001 -0.00002 0.00003 0.00002 2.09035 A54 2.07173 0.00000 0.00001 -0.00009 -0.00008 2.07165 A55 1.92406 0.00000 0.00004 0.00000 0.00004 1.92411 A56 1.93202 0.00001 -0.00009 0.00015 0.00007 1.93209 A57 1.98600 0.00001 0.00006 -0.00007 -0.00001 1.98599 A58 1.85366 0.00000 0.00000 -0.00004 -0.00004 1.85362 A59 1.87958 0.00000 0.00001 -0.00005 -0.00004 1.87953 A60 1.88291 -0.00001 -0.00002 0.00000 -0.00003 1.88288 D1 0.00821 -0.00013 -0.00067 0.00025 -0.00042 0.00779 D2 -3.12112 0.00014 0.00025 0.00013 0.00038 -3.12074 D3 -3.14029 -0.00014 -0.00075 0.00020 -0.00055 -3.14084 D4 0.01356 0.00013 0.00017 0.00008 0.00025 0.01382 D5 2.13724 -0.00001 -0.00234 0.00178 -0.00056 2.13667 D6 -2.10019 -0.00001 -0.00237 0.00183 -0.00054 -2.10073 D7 0.02365 -0.00001 -0.00243 0.00190 -0.00053 0.02312 D8 -0.99756 0.00000 -0.00227 0.00183 -0.00044 -0.99800 D9 1.04819 0.00000 -0.00229 0.00188 -0.00042 1.04778 D10 -3.11115 0.00000 -0.00235 0.00194 -0.00041 -3.11155 D11 2.53073 0.00049 0.00000 0.00000 0.00000 2.53073 D12 0.46070 0.00024 -0.00052 0.00026 -0.00026 0.46044 D13 -1.80102 0.00026 -0.00039 0.00067 0.00028 -1.80074 D14 -0.62290 0.00023 -0.00090 0.00012 -0.00078 -0.62369 D15 -2.69293 -0.00002 -0.00142 0.00038 -0.00104 -2.69397 D16 1.32854 -0.00001 -0.00129 0.00078 -0.00050 1.32804 D17 0.79682 0.00007 0.00104 0.00039 0.00143 0.79825 D18 2.88211 0.00007 0.00101 0.00036 0.00137 2.88348 D19 -1.31753 0.00006 0.00098 0.00046 0.00144 -1.31609 D20 -1.26592 -0.00008 0.00067 0.00068 0.00136 -1.26456 D21 0.81937 -0.00008 0.00064 0.00065 0.00130 0.82067 D22 2.90292 -0.00008 0.00061 0.00075 0.00136 2.90428 D23 3.03932 0.00002 0.00090 -0.00021 0.00069 3.04000 D24 -1.15858 0.00002 0.00087 -0.00024 0.00063 -1.15796 D25 0.92497 0.00002 0.00084 -0.00014 0.00069 0.92566 D26 1.22230 0.00008 0.00048 -0.00118 -0.00070 1.22160 D27 -0.87887 0.00007 0.00041 -0.00067 -0.00026 -0.87913 D28 -2.95152 0.00004 0.00033 -0.00172 -0.00139 -2.95291 D29 -3.09444 -0.00006 0.00027 -0.00109 -0.00082 -3.09526 D30 1.08758 -0.00007 0.00019 -0.00057 -0.00038 1.08719 D31 -0.98508 -0.00011 0.00012 -0.00163 -0.00151 -0.98659 D32 -1.09383 0.00004 0.00039 -0.00071 -0.00032 -1.09416 D33 3.08818 0.00003 0.00032 -0.00020 0.00012 3.08830 D34 1.01553 -0.00001 0.00024 -0.00126 -0.00101 1.01452 D35 -3.10214 0.00001 0.00072 0.00019 0.00091 -3.10122 D36 -1.02212 0.00001 0.00076 0.00038 0.00114 -1.02098 D37 1.06851 0.00003 0.00081 0.00048 0.00129 1.06979 D38 -0.99957 -0.00001 0.00082 -0.00013 0.00069 -0.99888 D39 1.08045 0.00000 0.00086 0.00006 0.00092 1.08137 D40 -3.11211 0.00001 0.00090 0.00016 0.00106 -3.11105 D41 1.09114 -0.00002 0.00073 -0.00054 0.00019 1.09133 D42 -3.11203 -0.00002 0.00077 -0.00035 0.00042 -3.11161 D43 -1.02140 0.00000 0.00081 -0.00025 0.00056 -1.02084 D44 -3.11696 -0.00003 0.00089 0.00127 0.00216 -3.11480 D45 -1.02740 -0.00003 0.00082 0.00152 0.00234 -1.02505 D46 1.07506 -0.00003 0.00088 0.00153 0.00240 1.07746 D47 1.05903 -0.00001 0.00087 0.00201 0.00288 1.06191 D48 -3.13459 -0.00001 0.00080 0.00227 0.00307 -3.13153 D49 -1.03214 0.00000 0.00086 0.00227 0.00313 -1.02901 D50 -1.04786 0.00004 0.00103 0.00303 0.00406 -1.04379 D51 1.04171 0.00005 0.00096 0.00328 0.00424 1.04595 D52 -3.13902 0.00005 0.00102 0.00328 0.00430 -3.13471 D53 1.14341 0.00002 -0.00168 0.00413 0.00245 1.14586 D54 -1.99096 0.00001 -0.00195 0.00361 0.00166 -1.98930 D55 -3.03422 0.00000 -0.00177 0.00375 0.00198 -3.03224 D56 0.11460 -0.00001 -0.00204 0.00322 0.00118 0.11578 D57 -0.93725 0.00000 -0.00182 0.00312 0.00130 -0.93595 D58 2.21157 -0.00001 -0.00209 0.00260 0.00051 2.21208 D59 -3.13421 0.00000 -0.00020 -0.00011 -0.00031 -3.13453 D60 0.01019 0.00001 -0.00025 0.00013 -0.00012 0.01006 D61 0.00051 0.00001 0.00006 0.00038 0.00044 0.00095 D62 -3.13827 0.00001 0.00000 0.00062 0.00063 -3.13765 D63 3.13506 0.00000 0.00023 0.00031 0.00054 3.13561 D64 -0.00961 0.00000 0.00029 0.00025 0.00054 -0.00906 D65 0.00048 -0.00001 -0.00003 -0.00020 -0.00023 0.00025 D66 3.13900 0.00000 0.00003 -0.00026 -0.00023 3.13877 D67 -0.00090 -0.00001 -0.00003 -0.00032 -0.00035 -0.00124 D68 -3.14086 0.00000 -0.00008 -0.00003 -0.00011 -3.14097 D69 3.13792 -0.00001 0.00002 -0.00055 -0.00053 3.13739 D70 -0.00204 -0.00001 -0.00003 -0.00027 -0.00030 -0.00233 D71 0.00027 0.00000 -0.00002 0.00006 0.00004 0.00032 D72 -3.14041 0.00000 -0.00003 0.00014 0.00010 -3.14031 D73 3.14024 0.00000 0.00003 -0.00022 -0.00020 3.14004 D74 -0.00045 0.00000 0.00002 -0.00015 -0.00013 -0.00058 D75 0.00070 0.00000 0.00005 0.00011 0.00016 0.00086 D76 -3.14005 0.00000 -0.00003 0.00004 0.00001 -3.14004 D77 3.14138 0.00000 0.00006 0.00004 0.00010 3.14148 D78 0.00063 0.00000 -0.00002 -0.00003 -0.00005 0.00058 D79 -0.00109 0.00000 -0.00002 -0.00004 -0.00006 -0.00115 D80 -3.13964 0.00000 -0.00008 0.00002 -0.00006 -3.13970 D81 3.13966 0.00000 0.00005 0.00004 0.00009 3.13975 D82 0.00111 0.00000 -0.00001 0.00010 0.00009 0.00120 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010942 0.001800 NO RMS Displacement 0.002878 0.001200 NO Predicted change in Energy=-4.361580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084337 0.194992 -0.053567 2 6 0 1.060184 0.921407 0.515568 3 6 0 1.970407 0.680061 1.697422 4 1 0 2.932876 1.145225 1.429944 5 6 0 2.283816 -0.780922 2.078451 6 1 0 2.535826 -1.376519 1.192669 7 1 0 3.139613 -0.813135 2.761410 8 1 0 1.452072 -1.279849 2.586464 9 14 0 1.350700 1.702724 3.210005 10 6 0 -0.273146 0.980048 3.857476 11 1 0 -0.666838 1.570248 4.693411 12 1 0 -1.026876 0.985833 3.061765 13 1 0 -0.165972 -0.054697 4.202415 14 6 0 1.076452 3.504118 2.689903 15 1 0 0.749476 4.107614 3.544799 16 1 0 1.992642 3.961498 2.297268 17 1 0 0.307715 3.578879 1.912392 18 6 0 2.679581 1.650280 4.561068 19 6 0 3.934616 2.254973 4.352093 20 6 0 4.932725 2.223689 5.326235 21 6 0 4.698226 1.582719 6.544709 22 6 0 3.463583 0.976541 6.778368 23 6 0 2.470440 1.011553 5.796699 24 1 0 1.515491 0.533532 6.002652 25 1 0 3.272561 0.476723 7.724913 26 1 0 5.473163 1.557331 7.306644 27 1 0 5.891738 2.699789 5.136832 28 1 0 4.141243 2.764562 3.412157 29 6 0 -0.474727 -1.157216 0.298121 30 1 0 -1.555197 -1.084974 0.485413 31 1 0 -0.354962 -1.857284 -0.540693 32 1 0 -0.015507 -1.607485 1.177943 33 1 0 -0.400537 0.652866 -0.917657 34 1 0 1.238866 1.891519 0.048165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343082 0.000000 3 C 2.618877 1.511137 0.000000 4 H 3.349317 2.095986 1.101939 0.000000 5 C 3.214905 2.614919 1.542037 2.133514 0.000000 6 H 3.167419 2.813618 2.191802 2.563814 1.096747 7 H 4.274942 3.518021 2.174569 2.377124 1.095381 8 H 3.318978 3.047575 2.213665 3.067785 1.094899 9 Si 3.811539 2.820434 1.928155 2.445956 2.884375 10 C 4.005042 3.598549 3.128794 4.024770 3.578268 11 H 4.998939 4.567053 4.089430 4.877377 4.590466 12 H 3.400811 3.292884 3.307360 4.285776 3.879305 13 H 4.270642 4.006130 3.373273 4.327732 3.322663 14 C 4.411489 3.376151 3.124015 3.255485 4.493681 15 H 5.357170 4.407346 4.080637 4.244479 5.329368 16 H 4.832662 3.645008 3.335886 3.093167 4.756386 17 H 3.919896 3.095074 3.348717 3.612049 4.789615 18 C 5.490720 4.418119 3.105595 3.181693 3.497250 19 C 6.203065 4.975910 3.658653 3.282373 4.136574 20 C 7.520954 6.311500 4.932180 4.510383 5.156792 21 C 8.170129 7.072710 5.634889 5.428506 5.600325 22 C 7.661949 6.708356 5.304101 5.377336 5.154585 23 C 6.370704 5.466928 4.142945 4.393207 4.131968 24 H 6.232223 5.519588 4.331677 4.826262 4.209212 25 H 8.411236 7.554272 6.169895 6.339473 5.868716 26 H 9.223238 8.123885 6.671002 6.415488 6.555407 27 H 8.181696 6.918283 5.593360 4.991247 5.872490 28 H 5.922197 4.613065 3.463811 2.830471 4.218917 29 C 1.504893 2.593050 3.363378 4.265445 3.304653 30 H 2.148694 3.296467 4.124827 5.099876 4.167522 31 H 2.154556 3.292332 4.105438 4.869122 3.870610 32 H 2.185293 2.826861 3.073529 4.041519 2.604037 33 H 1.091515 2.063965 3.529979 4.106737 4.270616 34 H 2.054626 1.091563 2.173207 2.309965 3.515099 6 7 8 9 10 6 H 0.000000 7 H 1.772826 0.000000 8 H 1.768201 1.759609 0.000000 9 Si 3.867286 3.119454 3.048741 0.000000 10 C 4.532651 4.007966 3.114318 1.891654 0.000000 11 H 5.585309 4.888989 4.129413 2.507689 1.096411 12 H 4.665519 4.548201 3.391814 2.487725 1.096038 13 H 4.255055 3.684918 2.594293 2.524619 1.095977 14 C 5.309623 4.785439 4.799805 1.894925 3.091209 15 H 6.228907 5.526321 5.516956 2.501411 3.305328 16 H 5.478103 4.932351 5.277079 2.519372 4.056733 17 H 5.480734 5.294362 5.036979 2.508301 3.297677 18 C 4.530815 3.085257 3.740520 1.895797 3.108513 19 C 5.012615 3.546208 4.666416 2.878535 4.424403 20 C 5.982724 4.360719 5.647660 4.192939 5.550224 21 C 6.486709 4.741597 5.865110 4.726583 5.683219 22 C 6.131693 4.409518 5.168126 4.210087 4.742865 23 C 5.186931 3.604200 4.073475 2.902158 3.359887 24 H 5.274971 3.867419 3.868166 3.032004 2.828495 25 H 6.829897 5.130085 5.727424 5.057769 5.270906 26 H 7.390272 5.632381 6.819007 5.813630 6.726818 27 H 6.590512 5.055438 6.484792 5.032675 6.526871 28 H 4.965082 3.771823 4.926527 2.992573 4.782220 29 C 3.148291 4.387441 2.994012 4.471075 4.156626 30 H 4.161932 5.224491 3.673698 4.861986 4.156775 31 H 3.404751 4.919979 3.657583 5.445243 5.234600 32 H 2.561808 3.618445 2.060356 4.117436 3.733845 33 H 4.146578 5.312002 4.409809 4.605065 4.788024 34 H 3.697575 4.276645 4.067676 3.169445 4.198548 11 12 13 14 15 11 H 0.000000 12 H 1.770151 0.000000 13 H 1.769855 1.767750 0.000000 14 C 3.285264 3.302125 4.061585 0.000000 15 H 3.124657 3.624123 4.312231 1.096343 0.000000 16 H 4.304928 4.307728 4.941560 1.096705 1.767242 17 H 3.566289 3.134657 4.321048 1.095933 1.771855 18 C 3.349992 4.053051 3.336578 3.083504 3.285818 19 C 4.664625 5.281294 4.708694 3.534451 3.772151 20 C 5.672968 6.494379 5.696554 4.843613 4.921612 21 C 5.675507 6.727850 5.641621 5.627482 5.564817 22 C 4.664752 5.829018 4.568660 5.366805 5.256041 23 C 3.372225 4.439791 3.260260 4.219985 4.197424 24 H 2.747991 3.913697 2.532624 4.471180 4.404757 25 H 5.089663 6.363121 4.951153 6.272109 6.084627 26 H 6.672988 7.784351 6.635866 6.665985 6.555047 27 H 6.669888 7.423662 6.719834 5.460896 5.564117 28 H 5.117191 5.476869 5.208150 3.234430 3.650406 29 C 5.176344 3.540516 4.068709 5.463956 6.305397 30 H 5.054367 3.347380 4.099698 5.731066 6.452468 31 H 6.264270 4.638155 5.077609 6.421085 7.313757 32 H 4.783381 3.361094 3.403120 5.441220 6.232942 33 H 5.691800 4.042149 5.174051 4.829661 5.759456 34 H 5.031225 3.877581 4.797824 3.099295 4.168577 16 17 18 19 20 16 H 0.000000 17 H 1.770171 0.000000 18 C 3.307326 4.044840 0.000000 19 C 3.302392 4.567196 1.408700 0.000000 20 C 4.564943 5.906064 2.447639 1.395046 0.000000 21 C 5.569518 6.687272 2.830958 2.417146 1.396608 22 C 5.581567 6.356838 2.446427 2.782638 2.412975 23 C 4.601791 5.133847 1.406591 2.403496 2.784504 24 H 5.070354 5.240524 2.163423 3.397039 3.871906 25 H 6.575802 7.224894 3.426190 3.869936 3.400249 26 H 6.556515 7.737343 3.918026 3.403411 2.158269 27 H 4.985778 6.507774 3.427962 2.154994 1.087313 28 H 2.700392 4.196230 2.167504 1.088970 2.140720 29 C 6.023764 5.064453 6.000368 6.893477 8.121144 30 H 6.429375 5.220942 6.482741 7.499634 8.744938 31 H 6.886471 6.000719 6.894884 7.697434 8.890153 32 H 6.024875 5.248071 5.414985 6.371600 7.508077 33 H 5.197123 4.131870 6.363835 7.009320 8.360464 34 H 3.148246 2.681337 4.743432 5.091460 6.450810 21 22 23 24 25 21 C 0.000000 22 C 1.395131 0.000000 23 C 2.418425 1.396866 0.000000 24 H 3.394763 2.143141 1.087588 0.000000 25 H 2.156068 1.087315 2.155795 2.461037 0.000000 26 H 1.087068 2.157499 3.405019 4.290888 2.487028 27 H 2.157414 3.400023 3.871801 4.959218 4.301194 28 H 3.394093 3.871385 3.398627 4.310769 4.958698 29 C 8.560756 7.877614 6.603932 6.273856 8.477568 30 H 9.106973 8.308988 6.986483 6.518330 8.840617 31 H 9.357951 8.728145 7.508372 7.213180 9.323452 32 H 7.822970 7.081386 5.862781 5.495974 7.616964 33 H 9.085644 8.617714 7.311207 7.181649 9.392375 34 H 7.366656 7.147180 5.944473 6.113638 8.066599 26 27 28 29 30 26 H 0.000000 27 H 2.487670 0.000000 28 H 4.289341 2.458238 0.000000 29 C 9.584652 8.878146 6.810634 0.000000 30 H 10.144398 9.561222 7.472228 1.098960 0.000000 31 H 10.354098 9.592834 7.563223 1.099112 1.757817 32 H 8.814904 8.313901 6.433123 1.089821 1.767275 33 H 10.146799 8.968804 6.620748 2.181747 2.514346 34 H 8.409903 6.942409 4.527961 3.506232 4.105786 31 32 33 34 31 H 0.000000 32 H 1.769559 0.000000 33 H 2.538707 3.106280 0.000000 34 H 4.115891 3.884954 2.270399 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806995 0.3196550 0.3122851 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.8969236027 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000799 -0.000066 -0.000427 Rot= 1.000000 0.000042 0.000050 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) = -796.936445500 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 -0.000439120 0.000266011 0.000375921 2 6 0.000701942 -0.000347732 -0.000571688 3 6 -0.000042026 -0.000486597 -0.000094961 4 1 -0.000187826 0.000532497 0.000250198 5 6 0.000001346 0.000021751 0.000010814 6 1 0.000002354 0.000003695 -0.000008366 7 1 0.000000383 0.000000495 0.000002888 8 1 0.000013349 0.000002477 0.000010467 9 14 -0.000006364 0.000022337 0.000004163 10 6 -0.000015675 -0.000022688 -0.000014744 11 1 0.000002559 -0.000000161 0.000000472 12 1 0.000003728 0.000000550 0.000005962 13 1 0.000006061 0.000003782 -0.000001920 14 6 0.000017662 -0.000019771 0.000000653 15 1 -0.000008118 0.000003598 0.000002874 16 1 -0.000004937 0.000005032 0.000006296 17 1 -0.000007212 0.000002395 0.000000472 18 6 0.000004551 0.000011696 0.000001917 19 6 -0.000005822 -0.000008943 0.000005433 20 6 0.000001911 0.000001787 0.000013374 21 6 -0.000006031 0.000007676 0.000001815 22 6 -0.000007515 -0.000014044 -0.000005203 23 6 -0.000013273 -0.000006218 0.000008693 24 1 0.000000827 -0.000004949 -0.000002548 25 1 -0.000003243 -0.000002098 0.000003034 26 1 -0.000005118 -0.000004475 0.000004943 27 1 -0.000004165 -0.000000012 0.000002918 28 1 -0.000002517 0.000009830 0.000002196 29 6 -0.000009997 -0.000013205 0.000004632 30 1 0.000002880 0.000005327 -0.000004059 31 1 0.000008845 0.000005023 -0.000001646 32 1 -0.000003934 0.000002174 -0.000034779 33 1 0.000009273 0.000005622 0.000001233 34 1 -0.000004781 0.000017138 0.000018545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701942 RMS 0.000139390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478843 RMS 0.000059137 Search for a local minimum. Step number 5 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 5 DE= -6.46D-07 DEPred=-4.36D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.23D-02 DXMaxT set to 7.43D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00013 0.00110 0.00117 0.00139 0.00208 Eigenvalues --- 0.00412 0.01203 0.01330 0.01906 0.01996 Eigenvalues --- 0.02072 0.02137 0.02152 0.02243 0.02325 Eigenvalues --- 0.02351 0.02461 0.02526 0.02824 0.02931 Eigenvalues --- 0.03219 0.03331 0.03708 0.04078 0.04971 Eigenvalues --- 0.05134 0.05195 0.05336 0.05463 0.05597 Eigenvalues --- 0.06922 0.06945 0.08334 0.09603 0.11704 Eigenvalues --- 0.12176 0.13016 0.13502 0.13795 0.14243 Eigenvalues --- 0.14725 0.14914 0.15185 0.15543 0.15855 Eigenvalues --- 0.15990 0.15997 0.16008 0.16048 0.16101 Eigenvalues --- 0.16196 0.16412 0.16523 0.16673 0.17402 Eigenvalues --- 0.18071 0.18681 0.19159 0.19797 0.20027 Eigenvalues --- 0.20386 0.21992 0.22012 0.23361 0.28726 Eigenvalues --- 0.30482 0.32719 0.33695 0.33787 0.33874 Eigenvalues --- 0.33964 0.34022 0.34074 0.34101 0.34124 Eigenvalues --- 0.34243 0.34307 0.34486 0.34524 0.34711 Eigenvalues --- 0.34787 0.34976 0.35123 0.35128 0.35142 Eigenvalues --- 0.35160 0.35200 0.41290 0.41401 0.43486 Eigenvalues --- 0.45656 0.45902 0.46010 0.46630 0.63832 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.37678112D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96867 0.45433 -0.90512 0.48212 Iteration 1 RMS(Cart)= 0.00653431 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 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 2.53806 0.00004 0.00002 0.00000 0.00002 2.53808 R2 2.84384 0.00001 0.00002 0.00002 0.00003 2.84387 R3 2.06266 0.00000 -0.00001 0.00000 -0.00001 2.06266 R4 2.85563 -0.00001 -0.00013 0.00002 -0.00011 2.85552 R5 2.06275 0.00000 -0.00001 0.00002 0.00001 2.06276 R6 2.08236 0.00000 0.00000 -0.00001 -0.00001 2.08236 R7 2.91403 -0.00001 -0.00002 -0.00008 -0.00011 2.91392 R8 3.64369 0.00001 0.00018 0.00013 0.00031 3.64399 R9 2.07255 0.00000 0.00002 0.00000 0.00002 2.07257 R10 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R11 2.06906 0.00000 -0.00001 0.00003 0.00001 2.06907 R12 3.57471 0.00000 0.00001 0.00007 0.00008 3.57479 R13 3.58089 -0.00001 0.00005 -0.00008 -0.00003 3.58086 R14 3.58254 0.00000 -0.00004 0.00004 0.00000 3.58254 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07121 -0.00001 -0.00002 -0.00001 -0.00003 2.07118 R17 2.07110 -0.00001 0.00001 -0.00002 -0.00001 2.07109 R18 2.07179 0.00000 -0.00001 0.00002 0.00001 2.07180 R19 2.07247 0.00000 0.00001 -0.00002 -0.00001 2.07246 R20 2.07101 0.00001 -0.00001 0.00001 0.00000 2.07101 R21 2.66206 0.00000 -0.00003 -0.00002 -0.00005 2.66201 R22 2.65807 0.00001 0.00003 0.00005 0.00008 2.65815 R23 2.63625 0.00000 0.00003 0.00000 0.00003 2.63629 R24 2.05785 0.00001 -0.00005 -0.00002 -0.00006 2.05779 R25 2.63921 0.00000 -0.00004 0.00000 -0.00004 2.63916 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63642 0.00000 0.00002 0.00002 0.00004 2.63645 R28 2.05426 0.00000 0.00000 -0.00001 0.00000 2.05426 R29 2.63969 0.00000 -0.00001 -0.00003 -0.00004 2.63965 R30 2.05473 0.00000 -0.00001 0.00001 0.00000 2.05473 R31 2.05524 0.00000 0.00003 -0.00003 0.00000 2.05524 R32 2.07673 0.00000 0.00001 0.00002 0.00003 2.07676 R33 2.07702 0.00000 -0.00001 -0.00003 -0.00004 2.07699 R34 2.05946 -0.00003 -0.00002 -0.00002 -0.00004 2.05942 A1 2.28746 0.00006 0.00021 -0.00004 0.00017 2.28763 A2 2.01677 -0.00004 -0.00010 0.00000 -0.00010 2.01667 A3 1.97894 -0.00003 -0.00011 0.00004 -0.00007 1.97887 A4 2.32222 0.00008 0.00027 0.00003 0.00030 2.32253 A5 2.00222 -0.00003 -0.00011 0.00002 -0.00009 2.00213 A6 1.95868 -0.00005 -0.00018 -0.00005 -0.00022 1.95846 A7 1.84299 -0.00002 0.00001 0.00004 0.00005 1.84304 A8 2.05668 0.00009 0.00029 0.00003 0.00032 2.05700 A9 1.91265 -0.00008 -0.00008 -0.00022 -0.00030 1.91235 A10 1.85709 0.00016 0.00030 -0.00011 0.00019 1.85728 A11 1.82063 -0.00017 -0.00039 0.00015 -0.00024 1.82039 A12 1.95410 -0.00001 -0.00019 0.00013 -0.00007 1.95404 A13 1.94083 -0.00001 0.00000 -0.00002 -0.00001 1.94082 A14 1.91847 0.00000 -0.00004 0.00007 0.00004 1.91851 A15 1.97358 0.00001 0.00006 -0.00005 0.00002 1.97360 A16 1.88396 0.00000 -0.00005 0.00002 -0.00002 1.88393 A17 1.87740 0.00000 0.00001 -0.00001 -0.00001 1.87739 A18 1.86587 -0.00001 0.00001 -0.00002 -0.00001 1.86586 A19 1.91961 0.00000 -0.00021 0.00004 -0.00017 1.91944 A20 1.91283 0.00000 0.00019 -0.00008 0.00011 1.91294 A21 1.89558 0.00000 0.00028 0.00023 0.00050 1.89608 A22 1.91016 0.00001 0.00002 -0.00007 -0.00005 1.91011 A23 1.92541 -0.00001 -0.00018 -0.00018 -0.00036 1.92505 A24 1.90007 0.00000 -0.00009 0.00006 -0.00003 1.90003 A25 1.94287 -0.00001 -0.00009 -0.00017 -0.00025 1.94262 A26 1.91752 0.00001 0.00008 0.00011 0.00020 1.91772 A27 1.96543 -0.00001 -0.00004 0.00007 0.00003 1.96546 A28 1.87942 0.00000 0.00011 0.00003 0.00014 1.87956 A29 1.87903 0.00001 -0.00001 -0.00004 -0.00005 1.87898 A30 1.87625 0.00000 -0.00005 0.00000 -0.00006 1.87619 A31 1.93096 0.00000 -0.00006 0.00000 -0.00005 1.93091 A32 1.95392 0.00001 0.00016 0.00022 0.00038 1.95430 A33 1.94024 0.00000 -0.00002 -0.00010 -0.00012 1.94012 A34 1.87418 0.00000 -0.00002 0.00003 0.00001 1.87419 A35 1.88227 0.00000 -0.00002 -0.00009 -0.00010 1.88216 A36 1.87921 0.00000 -0.00005 -0.00008 -0.00013 1.87908 A37 2.10238 0.00001 0.00016 0.00015 0.00032 2.10270 A38 2.13457 -0.00001 -0.00011 -0.00016 -0.00027 2.13431 A39 2.04621 0.00000 -0.00005 0.00000 -0.00005 2.04616 A40 2.12258 0.00000 0.00004 0.00001 0.00004 2.12262 A41 2.09204 0.00000 0.00002 0.00000 0.00002 2.09206 A42 2.06856 0.00000 -0.00005 -0.00001 -0.00006 2.06849 A43 2.09368 0.00000 0.00001 -0.00001 0.00000 2.09368 A44 2.09392 0.00000 -0.00003 -0.00004 -0.00007 2.09385 A45 2.09558 0.00000 0.00002 0.00005 0.00007 2.09565 A46 2.08762 0.00000 -0.00004 0.00002 -0.00002 2.08760 A47 2.09732 0.00000 0.00003 0.00001 0.00004 2.09736 A48 2.09824 0.00000 0.00001 -0.00003 -0.00002 2.09822 A49 2.09509 0.00000 0.00002 -0.00001 0.00001 2.09510 A50 2.09555 0.00000 -0.00003 0.00000 -0.00003 2.09552 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09256 A52 2.12118 0.00000 0.00002 0.00000 0.00001 2.12120 A53 2.09035 0.00000 -0.00004 0.00006 0.00002 2.09036 A54 2.07165 0.00000 0.00002 -0.00005 -0.00003 2.07162 A55 1.92411 -0.00001 0.00000 0.00004 0.00005 1.92416 A56 1.93209 0.00000 -0.00004 -0.00005 -0.00009 1.93200 A57 1.98599 0.00001 0.00007 -0.00005 0.00002 1.98601 A58 1.85362 0.00000 -0.00001 0.00005 0.00004 1.85366 A59 1.87953 0.00000 -0.00002 0.00005 0.00003 1.87957 A60 1.88288 -0.00001 -0.00001 -0.00004 -0.00005 1.88284 D1 0.00779 -0.00012 -0.00040 -0.00009 -0.00049 0.00730 D2 -3.12074 0.00013 0.00051 -0.00012 0.00039 -3.12035 D3 -3.14084 -0.00013 -0.00069 -0.00007 -0.00075 3.14159 D4 0.01382 0.00012 0.00022 -0.00009 0.00013 0.01395 D5 2.13667 0.00000 -0.00183 -0.00145 -0.00328 2.13339 D6 -2.10073 0.00000 -0.00187 -0.00139 -0.00326 -2.10399 D7 0.02312 -0.00001 -0.00186 -0.00151 -0.00337 0.01975 D8 -0.99800 0.00000 -0.00155 -0.00148 -0.00303 -1.00103 D9 1.04778 0.00000 -0.00159 -0.00142 -0.00300 1.04478 D10 -3.11155 0.00000 -0.00158 -0.00154 -0.00312 -3.11467 D11 2.53073 0.00048 0.00000 0.00000 0.00000 2.53073 D12 0.46044 0.00024 -0.00057 0.00009 -0.00047 0.45996 D13 -1.80074 0.00024 -0.00047 0.00009 -0.00038 -1.80112 D14 -0.62369 0.00023 -0.00089 0.00003 -0.00086 -0.62455 D15 -2.69397 -0.00001 -0.00146 0.00012 -0.00134 -2.69531 D16 1.32804 0.00000 -0.00136 0.00012 -0.00125 1.32679 D17 0.79825 0.00006 0.00153 -0.00038 0.00114 0.79940 D18 2.88348 0.00006 0.00145 -0.00032 0.00113 2.88461 D19 -1.31609 0.00005 0.00147 -0.00032 0.00115 -1.31494 D20 -1.26456 -0.00009 0.00111 -0.00037 0.00074 -1.26382 D21 0.82067 -0.00009 0.00103 -0.00030 0.00072 0.82139 D22 2.90428 -0.00010 0.00105 -0.00031 0.00075 2.90503 D23 3.04000 0.00003 0.00149 -0.00055 0.00095 3.04095 D24 -1.15796 0.00003 0.00141 -0.00048 0.00093 -1.15702 D25 0.92566 0.00002 0.00144 -0.00049 0.00095 0.92661 D26 1.22160 0.00007 0.00093 -0.00104 -0.00010 1.22150 D27 -0.87913 0.00006 0.00092 -0.00093 -0.00001 -0.87914 D28 -2.95291 0.00006 0.00076 -0.00109 -0.00033 -2.95325 D29 -3.09526 -0.00007 0.00072 -0.00101 -0.00029 -3.09555 D30 1.08719 -0.00007 0.00071 -0.00091 -0.00020 1.08699 D31 -0.98659 -0.00008 0.00055 -0.00107 -0.00052 -0.98711 D32 -1.09416 0.00002 0.00077 -0.00100 -0.00023 -1.09439 D33 3.08830 0.00001 0.00075 -0.00089 -0.00014 3.08816 D34 1.01452 0.00001 0.00059 -0.00105 -0.00046 1.01406 D35 -3.10122 0.00000 0.00038 -0.00140 -0.00102 -3.10225 D36 -1.02098 0.00000 0.00052 -0.00140 -0.00088 -1.02186 D37 1.06979 0.00000 0.00048 -0.00128 -0.00079 1.06900 D38 -0.99888 0.00000 0.00050 -0.00152 -0.00102 -0.99990 D39 1.08137 0.00000 0.00064 -0.00152 -0.00088 1.08049 D40 -3.11105 0.00000 0.00060 -0.00139 -0.00079 -3.11184 D41 1.09133 0.00000 0.00028 -0.00160 -0.00131 1.09002 D42 -3.11161 0.00000 0.00042 -0.00159 -0.00117 -3.11278 D43 -1.02084 0.00000 0.00039 -0.00147 -0.00108 -1.02192 D44 -3.11480 0.00000 0.00103 -0.00111 -0.00008 -3.11488 D45 -1.02505 0.00000 0.00107 -0.00092 0.00015 -1.02491 D46 1.07746 0.00000 0.00110 -0.00094 0.00016 1.07762 D47 1.06191 0.00000 0.00115 -0.00106 0.00009 1.06200 D48 -3.13153 0.00000 0.00119 -0.00088 0.00032 -3.13121 D49 -1.02901 0.00000 0.00122 -0.00090 0.00033 -1.02868 D50 -1.04379 0.00000 0.00142 -0.00084 0.00057 -1.04322 D51 1.04595 0.00000 0.00146 -0.00066 0.00080 1.04675 D52 -3.13471 0.00000 0.00149 -0.00068 0.00081 -3.13390 D53 1.14586 0.00000 0.00545 0.00456 0.01001 1.15586 D54 -1.98930 0.00000 0.00558 0.00508 0.01066 -1.97864 D55 -3.03224 0.00000 0.00526 0.00464 0.00989 -3.02235 D56 0.11578 0.00000 0.00539 0.00515 0.01055 0.12633 D57 -0.93595 0.00000 0.00511 0.00449 0.00960 -0.92635 D58 2.21208 0.00001 0.00525 0.00500 0.01025 2.22233 D59 -3.13453 0.00000 0.00026 0.00054 0.00080 -3.13372 D60 0.01006 0.00000 0.00032 0.00078 0.00110 0.01116 D61 0.00095 0.00000 0.00013 0.00005 0.00018 0.00113 D62 -3.13765 0.00000 0.00019 0.00029 0.00048 -3.13717 D63 3.13561 0.00000 -0.00023 -0.00056 -0.00079 3.13482 D64 -0.00906 0.00000 -0.00025 -0.00057 -0.00081 -0.00988 D65 0.00025 0.00000 -0.00010 -0.00006 -0.00016 0.00009 D66 3.13877 0.00000 -0.00011 -0.00007 -0.00018 3.13859 D67 -0.00124 0.00000 -0.00005 -0.00006 -0.00011 -0.00136 D68 -3.14097 0.00000 -0.00007 0.00007 0.00000 -3.14097 D69 3.13739 0.00000 -0.00011 -0.00029 -0.00040 3.13699 D70 -0.00233 0.00000 -0.00013 -0.00016 -0.00029 -0.00263 D71 0.00032 0.00000 -0.00007 0.00008 0.00001 0.00032 D72 -3.14031 0.00000 -0.00001 0.00003 0.00002 -3.14029 D73 3.14004 0.00000 -0.00004 -0.00006 -0.00010 3.13994 D74 -0.00058 0.00000 0.00002 -0.00010 -0.00009 -0.00067 D75 0.00086 0.00000 0.00009 -0.00008 0.00002 0.00088 D76 -3.14004 0.00000 0.00003 0.00008 0.00012 -3.13993 D77 3.14148 0.00000 0.00004 -0.00003 0.00000 3.14149 D78 0.00058 0.00000 -0.00002 0.00013 0.00011 0.00068 D79 -0.00115 0.00000 -0.00001 0.00007 0.00006 -0.00109 D80 -3.13970 0.00000 0.00000 0.00008 0.00009 -3.13962 D81 3.13975 0.00000 0.00005 -0.00009 -0.00004 3.13971 D82 0.00120 0.00000 0.00006 -0.00008 -0.00002 0.00119 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.031174 0.001800 NO RMS Displacement 0.006534 0.001200 NO Predicted change in Energy=-2.062541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083546 0.193375 -0.052942 2 6 0 1.060387 0.918986 0.515541 3 6 0 1.970529 0.677840 1.697423 4 1 0 2.933485 1.141630 1.429330 5 6 0 2.282127 -0.782897 2.080647 6 1 0 2.534257 -1.379928 1.195853 7 1 0 3.137338 -0.815106 2.764340 8 1 0 1.449461 -1.280319 2.588644 9 14 0 1.352179 1.703575 3.208688 10 6 0 -0.272740 0.983864 3.856902 11 1 0 -0.665014 1.575248 4.692667 12 1 0 -1.026754 0.990341 3.061485 13 1 0 -0.167182 -0.050832 4.202475 14 6 0 1.080288 3.504628 2.686227 15 1 0 0.754070 4.109623 3.540362 16 1 0 1.996820 3.960586 2.292751 17 1 0 0.311486 3.579267 1.908768 18 6 0 2.680225 1.651334 4.560582 19 6 0 3.932054 2.264199 4.356405 20 6 0 4.929643 2.232279 5.331084 21 6 0 4.697768 1.582499 6.545360 22 6 0 3.466248 0.968181 6.774314 23 6 0 2.473654 1.003880 5.792146 24 1 0 1.521155 0.519471 5.994474 25 1 0 3.277243 0.461559 7.717641 26 1 0 5.472260 1.556577 7.307728 27 1 0 5.886130 2.714850 5.145325 28 1 0 4.136496 2.781058 3.420005 29 6 0 -0.477058 -1.158052 0.299369 30 1 0 -1.556795 -1.083897 0.490197 31 1 0 -0.361293 -1.857545 -0.540461 32 1 0 -0.015872 -1.610037 1.177251 33 1 0 -0.401211 0.651576 -0.916920 34 1 0 1.239655 1.888831 0.047800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343095 0.000000 3 C 2.619004 1.511076 0.000000 4 H 3.349399 2.095967 1.101935 0.000000 5 C 3.215442 2.615074 1.541981 2.133608 0.000000 6 H 3.168715 2.814271 2.191751 2.563621 1.096757 7 H 4.275482 3.518223 2.174544 2.377524 1.095380 8 H 3.318956 3.047306 2.213633 3.067926 1.094907 9 Si 3.811609 2.820241 1.928318 2.445900 2.884410 10 C 4.004833 3.598073 3.128778 4.024658 3.578249 11 H 4.999072 4.566845 4.089366 4.877150 4.590113 12 H 3.401113 3.292883 3.307873 4.286060 3.880091 13 H 4.269786 4.005116 3.372841 4.327405 3.322227 14 C 4.411455 3.376065 3.124259 3.255440 4.493775 15 H 5.357091 4.407213 4.080849 4.244442 5.329397 16 H 4.832678 3.645094 3.336395 3.093437 4.756787 17 H 3.919762 3.095001 3.348936 3.612038 4.789723 18 C 5.491173 4.418434 3.106290 3.182558 3.497719 19 C 6.208193 4.980793 3.665284 3.290147 4.145615 20 C 7.525258 6.315483 4.937219 4.516397 5.163910 21 C 8.170575 7.073153 5.635489 5.429624 5.600364 22 C 7.658617 6.705432 5.300594 5.374269 5.147710 23 C 6.366678 5.463249 4.138381 4.389144 4.123649 24 H 6.224492 5.512769 4.323386 4.818952 4.194435 25 H 8.405568 7.549432 6.164196 6.334313 5.857869 26 H 9.223666 8.124342 6.671568 6.416627 6.555338 27 H 8.188394 6.924436 5.600837 5.000175 5.883479 28 H 5.931599 4.622301 3.475950 2.845654 4.234896 29 C 1.504911 2.593175 3.363887 4.265813 3.305571 30 H 2.148754 3.295729 4.123484 5.098780 4.166228 31 H 2.154490 3.293242 4.107760 4.871416 3.874628 32 H 2.185304 2.827040 3.074207 4.041525 2.604052 33 H 1.091511 2.063909 3.529961 4.106731 4.271232 34 H 2.054582 1.091566 2.173000 2.309978 3.515302 6 7 8 9 10 6 H 0.000000 7 H 1.772818 0.000000 8 H 1.768211 1.759608 0.000000 9 Si 3.867403 3.118973 3.049187 0.000000 10 C 4.532982 4.007320 3.114639 1.891699 0.000000 11 H 5.585348 4.887752 4.129429 2.507534 1.096412 12 H 4.666857 4.548361 3.392803 2.487909 1.096024 13 H 4.254885 3.684047 2.594152 2.524681 1.095974 14 C 5.309815 4.785150 4.800159 1.894910 3.091184 15 H 6.229041 5.525860 5.517319 2.501361 3.305284 16 H 5.478423 4.932587 5.277711 2.519643 4.056888 17 H 5.481111 5.294144 5.037142 2.508198 3.297372 18 C 4.531143 3.085249 3.741378 1.895799 3.108164 19 C 5.022210 3.556454 4.674597 2.878769 4.423692 20 C 5.990497 4.368877 5.654289 4.193130 5.549463 21 C 6.486446 4.741262 5.865392 4.726627 5.682615 22 C 6.123843 4.400930 5.161687 4.209962 4.742527 23 C 5.178043 3.593995 4.065583 2.901988 3.359799 24 H 5.259360 3.850573 3.852800 3.031709 2.828946 25 H 6.817392 5.117093 5.716777 5.057582 5.270720 26 H 7.389854 5.631973 6.819138 5.813674 6.726159 27 H 6.603075 5.068091 6.494769 5.032888 6.525950 28 H 4.982753 3.789540 4.940253 2.993000 4.781437 29 C 3.149751 4.388342 2.994529 4.472041 4.157594 30 H 4.162006 5.222916 3.671462 4.860280 4.154411 31 H 3.409855 4.924307 3.661054 5.447355 5.236243 32 H 2.560558 3.618494 2.061054 4.120476 3.738292 33 H 4.148227 5.312641 4.409782 4.604532 4.787096 34 H 3.698487 4.276922 4.067360 3.168311 4.197089 11 12 13 14 15 11 H 0.000000 12 H 1.770234 0.000000 13 H 1.769820 1.767700 0.000000 14 C 3.285482 3.301830 4.061587 0.000000 15 H 3.124846 3.623614 4.312364 1.096350 0.000000 16 H 4.305206 4.307587 4.941804 1.096700 1.767250 17 H 3.566474 3.134036 4.320629 1.095933 1.771794 18 C 3.348711 4.052888 3.336666 3.083457 3.285439 19 C 4.660554 5.281033 4.710287 3.529976 3.764452 20 C 5.669167 6.494009 5.697717 4.840628 4.915945 21 C 5.673796 6.727421 5.641331 5.627935 5.564991 22 C 4.665738 5.828606 4.566679 5.370179 5.261465 23 C 3.374397 4.439544 3.257835 4.223973 4.203944 24 H 2.754760 3.913564 2.527249 4.477726 4.415911 25 H 5.092363 6.362687 4.948030 6.277102 6.092982 26 H 6.671209 7.783854 6.635485 6.666528 6.555334 27 H 6.664915 7.423226 6.721648 5.455917 5.555118 28 H 5.111570 5.476710 5.210903 3.225273 3.635983 29 C 5.177579 3.542180 4.068930 5.464705 6.306196 30 H 5.052433 3.345882 4.096249 5.729862 6.451066 31 H 6.265935 4.639752 5.079107 6.422037 7.314659 32 H 4.788066 3.366628 3.406757 5.444114 6.236314 33 H 5.691241 4.041505 5.172654 4.828810 5.758482 34 H 5.029999 3.876363 4.796124 3.097982 4.167217 16 17 18 19 20 16 H 0.000000 17 H 1.770084 0.000000 18 C 3.307982 4.044746 0.000000 19 C 3.298715 4.563863 1.408676 0.000000 20 C 4.562889 5.903727 2.447662 1.395063 0.000000 21 C 5.570915 6.687641 2.831000 2.417139 1.396584 22 C 5.585526 6.359546 2.446454 2.782611 2.412961 23 C 4.606001 5.136946 1.406634 2.403474 2.784497 24 H 5.076443 5.245822 2.163470 3.397026 3.871897 25 H 6.581193 7.229027 3.426225 3.869910 3.400225 26 H 6.558043 7.737805 3.918066 3.403420 2.158269 27 H 4.981543 6.503782 3.427947 2.154970 1.087313 28 H 2.690761 4.189472 2.167468 1.088937 2.140669 29 C 6.024459 5.064994 6.001585 6.900117 8.126802 30 H 6.428390 5.219954 6.480884 7.502318 8.746719 31 H 6.887556 6.000856 6.898094 7.707198 8.899196 32 H 6.027198 5.250825 5.417786 6.379878 7.515041 33 H 5.196353 4.130838 6.363787 7.013251 8.363861 34 H 3.147265 2.679977 4.743084 5.094506 6.453453 21 22 23 24 25 21 C 0.000000 22 C 1.395152 0.000000 23 C 2.418432 1.396842 0.000000 24 H 3.394757 2.143100 1.087586 0.000000 25 H 2.156070 1.087315 2.155782 2.460997 0.000000 26 H 1.087067 2.157504 3.405010 4.290857 2.487005 27 H 2.157434 3.400042 3.871794 4.959209 4.301212 28 H 3.394027 3.871323 3.398597 4.310763 4.958636 29 C 8.561650 7.873718 6.599337 6.264276 8.470459 30 H 9.104627 8.302536 6.979542 6.507045 8.831325 31 H 9.361456 8.725865 7.505104 7.204109 9.317373 32 H 7.824786 7.078098 5.858973 5.486611 7.610047 33 H 9.085803 8.614670 7.307567 7.174977 9.387373 34 H 7.366863 7.145019 5.941667 6.108790 8.063208 26 27 28 29 30 26 H 0.000000 27 H 2.487744 0.000000 28 H 4.289290 2.458116 0.000000 29 C 9.585441 8.886666 6.822011 0.000000 30 H 10.141915 9.565450 7.478985 1.098975 0.000000 31 H 10.357636 9.605480 7.578392 1.099093 1.757843 32 H 8.816449 8.323695 6.446226 1.089798 1.767289 33 H 10.146995 8.974328 6.628302 2.181712 2.515396 34 H 8.410225 6.946712 4.534261 3.506264 4.105235 31 32 33 34 31 H 0.000000 32 H 1.769494 0.000000 33 H 2.537519 3.106273 0.000000 34 H 4.116359 3.885111 2.270225 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1807501 0.3197580 0.3120995 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.8703910746 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000557 -0.000465 -0.000213 Rot= 1.000000 0.000014 0.000004 -0.000040 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) = -796.936445683 A.U. after 9 cycles NFock= 9 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 -0.000438113 0.000257892 0.000378573 2 6 0.000662177 -0.000328581 -0.000559229 3 6 -0.000032037 -0.000449770 -0.000051167 4 1 -0.000175078 0.000513638 0.000248855 5 6 0.000000968 0.000008756 -0.000010362 6 1 -0.000000254 0.000002451 -0.000003584 7 1 0.000003695 0.000003191 0.000000591 8 1 0.000005437 0.000008998 0.000005615 9 14 -0.000018118 0.000011441 0.000002515 10 6 -0.000006181 -0.000011037 -0.000009286 11 1 -0.000002448 -0.000003109 -0.000000555 12 1 0.000003494 -0.000001009 -0.000000820 13 1 0.000000516 -0.000001012 -0.000004751 14 6 0.000006224 -0.000009011 -0.000000283 15 1 -0.000005165 0.000000292 0.000002561 16 1 -0.000001439 0.000002319 0.000005873 17 1 -0.000003931 -0.000001328 -0.000000363 18 6 0.000000499 -0.000003749 0.000008748 19 6 0.000001829 -0.000001870 0.000007027 20 6 -0.000007020 0.000002863 0.000003156 21 6 -0.000008470 -0.000002112 0.000006858 22 6 0.000000353 -0.000006160 0.000002314 23 6 -0.000007977 -0.000005972 -0.000004770 24 1 -0.000001460 -0.000003044 -0.000002222 25 1 -0.000004726 -0.000003528 0.000001891 26 1 -0.000004161 -0.000001826 0.000005224 27 1 -0.000003407 0.000000003 0.000008847 28 1 -0.000001183 0.000002694 -0.000008429 29 6 0.000008526 0.000003304 -0.000001950 30 1 0.000003887 0.000001988 -0.000006564 31 1 0.000007390 0.000003339 -0.000006540 32 1 0.000003016 -0.000001151 -0.000014076 33 1 0.000007580 0.000004964 -0.000003826 34 1 0.000005577 0.000006135 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662177 RMS 0.000133800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459006 RMS 0.000055659 Search for a local minimum. Step number 6 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 5 6 DE= -1.83D-07 DEPred=-2.06D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.67D-02 DXMaxT set to 7.43D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00035 0.00088 0.00113 0.00140 0.00206 Eigenvalues --- 0.00422 0.01035 0.01332 0.01926 0.01999 Eigenvalues --- 0.02073 0.02137 0.02151 0.02242 0.02323 Eigenvalues --- 0.02350 0.02408 0.02494 0.02815 0.03008 Eigenvalues --- 0.03208 0.03345 0.03657 0.04005 0.04866 Eigenvalues --- 0.05151 0.05200 0.05329 0.05467 0.05610 Eigenvalues --- 0.06907 0.06944 0.08298 0.09442 0.11482 Eigenvalues --- 0.12178 0.12929 0.13341 0.13787 0.14242 Eigenvalues --- 0.14654 0.14744 0.15187 0.15534 0.15836 Eigenvalues --- 0.15986 0.15995 0.16007 0.16049 0.16081 Eigenvalues --- 0.16148 0.16376 0.16448 0.16687 0.17382 Eigenvalues --- 0.18043 0.18712 0.19143 0.19798 0.20034 Eigenvalues --- 0.20381 0.21996 0.22012 0.23361 0.28831 Eigenvalues --- 0.29674 0.32701 0.33652 0.33789 0.33875 Eigenvalues --- 0.33953 0.34016 0.34073 0.34100 0.34126 Eigenvalues --- 0.34230 0.34308 0.34459 0.34524 0.34709 Eigenvalues --- 0.34790 0.34985 0.35120 0.35128 0.35143 Eigenvalues --- 0.35158 0.35186 0.41291 0.41397 0.43464 Eigenvalues --- 0.44536 0.45659 0.45940 0.46630 0.62399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.61194141D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85642 -0.03122 0.02743 0.13837 0.00899 Iteration 1 RMS(Cart)= 0.00576504 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 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 2.53808 0.00002 0.00002 0.00001 0.00003 2.53811 R2 2.84387 0.00000 0.00000 -0.00001 -0.00002 2.84385 R3 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R4 2.85552 0.00000 -0.00003 0.00001 -0.00003 2.85549 R5 2.06276 0.00000 0.00001 0.00000 0.00001 2.06277 R6 2.08236 0.00000 0.00002 0.00000 0.00002 2.08237 R7 2.91392 -0.00002 -0.00005 -0.00001 -0.00006 2.91386 R8 3.64399 -0.00001 -0.00008 -0.00001 -0.00009 3.64391 R9 2.07257 0.00000 -0.00001 0.00000 0.00000 2.07257 R10 2.06997 0.00000 -0.00001 0.00000 -0.00001 2.06996 R11 2.06907 0.00000 0.00001 0.00001 0.00001 2.06909 R12 3.57479 0.00000 -0.00006 0.00001 -0.00006 3.57474 R13 3.58086 -0.00001 -0.00001 -0.00001 -0.00002 3.58084 R14 3.58254 0.00000 0.00003 -0.00001 0.00002 3.58256 R15 2.07192 0.00000 0.00000 0.00000 0.00001 2.07193 R16 2.07118 0.00000 0.00000 -0.00001 -0.00001 2.07117 R17 2.07109 0.00000 -0.00001 0.00000 -0.00001 2.07108 R18 2.07180 0.00000 0.00000 0.00000 0.00000 2.07181 R19 2.07246 0.00000 0.00000 0.00000 0.00000 2.07247 R20 2.07101 0.00000 0.00001 0.00001 0.00002 2.07103 R21 2.66201 0.00000 0.00003 -0.00001 0.00002 2.66203 R22 2.65815 0.00000 -0.00005 0.00000 -0.00004 2.65811 R23 2.63629 0.00000 -0.00002 0.00001 -0.00001 2.63628 R24 2.05779 0.00001 0.00006 0.00001 0.00007 2.05786 R25 2.63916 0.00000 0.00003 -0.00001 0.00002 2.63918 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63645 0.00000 -0.00002 0.00000 -0.00002 2.63644 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63965 0.00000 0.00002 0.00000 0.00002 2.63967 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05524 0.00000 -0.00002 0.00000 -0.00001 2.05523 R32 2.07676 0.00000 0.00001 0.00000 0.00001 2.07677 R33 2.07699 0.00000 -0.00001 0.00000 -0.00001 2.07698 R34 2.05942 -0.00001 -0.00001 0.00000 -0.00002 2.05940 A1 2.28763 0.00002 0.00006 -0.00001 0.00005 2.28768 A2 2.01667 -0.00001 -0.00004 -0.00001 -0.00005 2.01662 A3 1.97887 0.00000 -0.00002 0.00002 0.00000 1.97887 A4 2.32253 0.00002 0.00004 -0.00002 0.00002 2.32255 A5 2.00213 -0.00001 -0.00001 0.00002 0.00000 2.00213 A6 1.95846 -0.00001 -0.00003 0.00001 -0.00003 1.95843 A7 1.84304 -0.00001 0.00000 0.00001 0.00001 1.84305 A8 2.05700 0.00005 0.00006 0.00000 0.00005 2.05706 A9 1.91235 -0.00006 -0.00003 -0.00001 -0.00004 1.91231 A10 1.85728 0.00015 0.00009 0.00004 0.00013 1.85742 A11 1.82039 -0.00017 -0.00013 0.00004 -0.00009 1.82031 A12 1.95404 0.00000 -0.00001 -0.00006 -0.00007 1.95397 A13 1.94082 0.00000 0.00003 0.00003 0.00006 1.94088 A14 1.91851 0.00000 -0.00001 -0.00001 -0.00002 1.91849 A15 1.97360 -0.00001 -0.00009 0.00000 -0.00009 1.97351 A16 1.88393 0.00000 0.00002 0.00000 0.00003 1.88396 A17 1.87739 0.00000 0.00006 0.00001 0.00007 1.87747 A18 1.86586 0.00000 -0.00002 -0.00004 -0.00005 1.86581 A19 1.91944 0.00000 0.00026 -0.00009 0.00017 1.91960 A20 1.91294 0.00000 -0.00010 0.00002 -0.00008 1.91286 A21 1.89608 -0.00001 -0.00045 -0.00001 -0.00046 1.89562 A22 1.91011 0.00000 0.00008 0.00006 0.00013 1.91024 A23 1.92505 0.00001 0.00019 -0.00002 0.00017 1.92523 A24 1.90003 0.00000 0.00002 0.00004 0.00006 1.90010 A25 1.94262 0.00000 0.00010 0.00000 0.00011 1.94273 A26 1.91772 0.00000 -0.00005 0.00001 -0.00003 1.91769 A27 1.96546 0.00000 -0.00007 -0.00006 -0.00013 1.96533 A28 1.87956 0.00000 -0.00013 0.00003 -0.00010 1.87946 A29 1.87898 0.00000 0.00004 0.00000 0.00004 1.87902 A30 1.87619 0.00000 0.00010 0.00001 0.00012 1.87631 A31 1.93091 0.00000 0.00003 0.00002 0.00005 1.93097 A32 1.95430 0.00000 -0.00028 0.00003 -0.00025 1.95405 A33 1.94012 0.00000 0.00014 -0.00001 0.00013 1.94025 A34 1.87419 0.00000 -0.00003 -0.00001 -0.00004 1.87415 A35 1.88216 0.00000 0.00004 -0.00004 0.00000 1.88217 A36 1.87908 0.00000 0.00011 0.00000 0.00011 1.87919 A37 2.10270 -0.00001 -0.00021 0.00003 -0.00018 2.10252 A38 2.13431 0.00000 0.00017 -0.00004 0.00013 2.13444 A39 2.04616 0.00001 0.00005 0.00001 0.00005 2.04621 A40 2.12262 0.00000 -0.00003 0.00000 -0.00003 2.12259 A41 2.09206 0.00000 -0.00001 -0.00001 -0.00002 2.09204 A42 2.06849 0.00001 0.00004 0.00001 0.00005 2.06855 A43 2.09368 0.00000 -0.00001 0.00000 -0.00001 2.09367 A44 2.09385 0.00000 0.00004 0.00000 0.00004 2.09389 A45 2.09565 0.00000 -0.00003 0.00000 -0.00003 2.09562 A46 2.08760 0.00000 0.00002 0.00000 0.00002 2.08763 A47 2.09736 0.00000 -0.00002 0.00000 -0.00002 2.09734 A48 2.09822 0.00000 0.00000 0.00000 -0.00001 2.09822 A49 2.09510 0.00000 -0.00001 0.00000 -0.00001 2.09510 A50 2.09552 0.00000 0.00001 -0.00001 0.00000 2.09552 A51 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A52 2.12120 0.00000 -0.00002 -0.00001 -0.00003 2.12117 A53 2.09036 0.00000 0.00001 -0.00001 0.00000 2.09036 A54 2.07162 0.00000 0.00001 0.00002 0.00003 2.07165 A55 1.92416 0.00000 0.00004 -0.00002 0.00002 1.92418 A56 1.93200 0.00000 -0.00009 0.00001 -0.00008 1.93192 A57 1.98601 0.00001 0.00002 0.00001 0.00003 1.98604 A58 1.85366 0.00000 0.00001 0.00000 0.00000 1.85367 A59 1.87957 0.00000 0.00004 0.00000 0.00004 1.87961 A60 1.88284 0.00000 -0.00001 0.00000 -0.00002 1.88282 D1 0.00730 -0.00012 -0.00046 0.00018 -0.00029 0.00701 D2 -3.12035 0.00011 -0.00020 0.00013 -0.00007 -3.12042 D3 3.14159 -0.00012 -0.00028 0.00004 -0.00023 3.14136 D4 0.01395 0.00012 -0.00001 0.00000 -0.00001 0.01394 D5 2.13339 0.00000 -0.00123 -0.00014 -0.00137 2.13202 D6 -2.10399 0.00000 -0.00125 -0.00015 -0.00140 -2.10539 D7 0.01975 0.00000 -0.00132 -0.00014 -0.00146 0.01829 D8 -1.00103 0.00000 -0.00141 -0.00001 -0.00143 -1.00246 D9 1.04478 0.00000 -0.00144 -0.00002 -0.00145 1.04332 D10 -3.11467 0.00000 -0.00151 -0.00001 -0.00152 -3.11619 D11 2.53073 0.00046 0.00000 0.00000 0.00000 2.53073 D12 0.45996 0.00023 -0.00015 -0.00006 -0.00021 0.45975 D13 -1.80112 0.00024 -0.00016 0.00005 -0.00011 -1.80123 D14 -0.62455 0.00023 -0.00026 0.00004 -0.00022 -0.62477 D15 -2.69531 0.00000 -0.00041 -0.00002 -0.00043 -2.69574 D16 1.32679 0.00001 -0.00042 0.00009 -0.00033 1.32646 D17 0.79940 0.00006 -0.00024 -0.00044 -0.00069 0.79871 D18 2.88461 0.00006 -0.00020 -0.00042 -0.00062 2.88398 D19 -1.31494 0.00005 -0.00029 -0.00047 -0.00076 -1.31570 D20 -1.26382 -0.00009 -0.00035 -0.00048 -0.00083 -1.26465 D21 0.82139 -0.00008 -0.00030 -0.00046 -0.00077 0.82062 D22 2.90503 -0.00009 -0.00039 -0.00051 -0.00090 2.90412 D23 3.04095 0.00002 -0.00024 -0.00052 -0.00076 3.04019 D24 -1.15702 0.00002 -0.00020 -0.00050 -0.00070 -1.15773 D25 0.92661 0.00002 -0.00029 -0.00055 -0.00084 0.92577 D26 1.22150 0.00005 0.00006 -0.00023 -0.00017 1.22133 D27 -0.87914 0.00005 -0.00013 -0.00025 -0.00038 -0.87952 D28 -2.95325 0.00005 0.00016 -0.00030 -0.00014 -2.95338 D29 -3.09555 -0.00007 -0.00002 -0.00020 -0.00022 -3.09577 D30 1.08699 -0.00007 -0.00021 -0.00022 -0.00043 1.08656 D31 -0.98711 -0.00007 0.00009 -0.00028 -0.00019 -0.98730 D32 -1.09439 0.00002 0.00001 -0.00016 -0.00014 -1.09453 D33 3.08816 0.00002 -0.00018 -0.00018 -0.00036 3.08780 D34 1.01406 0.00002 0.00012 -0.00023 -0.00012 1.01394 D35 -3.10225 0.00000 0.00068 -0.00012 0.00056 -3.10169 D36 -1.02186 0.00000 0.00055 -0.00007 0.00048 -1.02138 D37 1.06900 0.00000 0.00060 -0.00008 0.00052 1.06952 D38 -0.99990 0.00000 0.00076 -0.00012 0.00064 -0.99926 D39 1.08049 0.00000 0.00064 -0.00007 0.00057 1.08106 D40 -3.11184 0.00000 0.00069 -0.00008 0.00061 -3.11123 D41 1.09002 0.00001 0.00096 -0.00004 0.00091 1.09093 D42 -3.11278 0.00001 0.00083 0.00000 0.00084 -3.11194 D43 -1.02192 0.00001 0.00088 -0.00001 0.00087 -1.02105 D44 -3.11488 0.00000 -0.00001 -0.00003 -0.00005 -3.11493 D45 -1.02491 0.00000 -0.00022 -0.00001 -0.00023 -1.02514 D46 1.07762 0.00000 -0.00018 0.00001 -0.00017 1.07745 D47 1.06200 0.00000 -0.00031 0.00003 -0.00029 1.06172 D48 -3.13121 0.00000 -0.00052 0.00005 -0.00047 -3.13168 D49 -1.02868 0.00000 -0.00048 0.00007 -0.00041 -1.02909 D50 -1.04322 -0.00001 -0.00061 -0.00001 -0.00062 -1.04384 D51 1.04675 -0.00001 -0.00081 0.00002 -0.00080 1.04596 D52 -3.13390 -0.00001 -0.00077 0.00003 -0.00074 -3.13464 D53 1.15586 0.00000 -0.00889 0.00009 -0.00880 1.14706 D54 -1.97864 0.00000 -0.00933 0.00018 -0.00915 -1.98780 D55 -3.02235 0.00000 -0.00875 -0.00003 -0.00878 -3.03113 D56 0.12633 0.00000 -0.00918 0.00005 -0.00913 0.11720 D57 -0.92635 0.00000 -0.00852 0.00005 -0.00847 -0.93482 D58 2.22233 0.00000 -0.00896 0.00014 -0.00882 2.21351 D59 -3.13372 0.00000 -0.00055 0.00005 -0.00050 -3.13422 D60 0.01116 0.00000 -0.00076 0.00002 -0.00074 0.01042 D61 0.00113 0.00000 -0.00014 -0.00002 -0.00017 0.00096 D62 -3.13717 0.00000 -0.00035 -0.00006 -0.00041 -3.13758 D63 3.13482 0.00000 0.00053 -0.00006 0.00047 3.13529 D64 -0.00988 0.00000 0.00063 -0.00006 0.00058 -0.00930 D65 0.00009 0.00000 0.00011 0.00002 0.00013 0.00023 D66 3.13859 0.00000 0.00021 0.00003 0.00024 3.13883 D67 -0.00136 0.00000 0.00008 0.00002 0.00010 -0.00126 D68 -3.14097 0.00000 -0.00003 -0.00003 -0.00006 -3.14103 D69 3.13699 0.00000 0.00028 0.00005 0.00033 3.13732 D70 -0.00263 0.00000 0.00017 0.00001 0.00018 -0.00245 D71 0.00032 0.00000 0.00002 0.00000 0.00001 0.00034 D72 -3.14029 0.00000 -0.00006 -0.00002 -0.00009 -3.14037 D73 3.13994 0.00000 0.00013 0.00004 0.00017 3.14011 D74 -0.00067 0.00000 0.00005 0.00002 0.00007 -0.00060 D75 0.00088 0.00000 -0.00004 0.00000 -0.00005 0.00083 D76 -3.13993 0.00000 -0.00009 0.00000 -0.00009 -3.14001 D77 3.14149 0.00000 0.00003 0.00002 0.00005 3.14154 D78 0.00068 0.00000 -0.00001 0.00002 0.00001 0.00069 D79 -0.00109 0.00000 -0.00002 -0.00001 -0.00003 -0.00112 D80 -3.13962 0.00000 -0.00012 -0.00001 -0.00013 -3.13975 D81 3.13971 0.00000 0.00002 -0.00001 0.00001 3.13972 D82 0.00119 0.00000 -0.00008 -0.00002 -0.00009 0.00109 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.027374 0.001800 NO RMS Displacement 0.005765 0.001200 NO Predicted change in Energy=-5.589131D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083897 0.194439 -0.053237 2 6 0 1.059797 0.920823 0.515909 3 6 0 1.970429 0.679729 1.697405 4 1 0 2.932701 1.145169 1.429680 5 6 0 2.283968 -0.780914 2.079278 6 1 0 2.536052 -1.377058 1.193874 7 1 0 3.139730 -0.812653 2.762296 8 1 0 1.452239 -1.279542 2.587644 9 14 0 1.350902 1.703155 3.209694 10 6 0 -0.273106 0.981054 3.857442 11 1 0 -0.666309 1.571482 4.693453 12 1 0 -1.027058 0.986996 3.061971 13 1 0 -0.166104 -0.053663 4.202488 14 6 0 1.077225 3.504443 2.689018 15 1 0 0.750253 4.108284 3.543684 16 1 0 1.993526 3.961566 2.296351 17 1 0 0.308560 3.579202 1.911424 18 6 0 2.679586 1.650696 4.560968 19 6 0 3.934391 2.256075 4.352692 20 6 0 4.932379 2.224403 5.326965 21 6 0 4.697949 1.582347 6.544866 22 6 0 3.463516 0.975450 6.777833 23 6 0 2.470506 1.010865 5.796061 24 1 0 1.515753 0.532232 6.001461 25 1 0 3.272573 0.474812 7.723962 26 1 0 5.472785 1.556584 7.306891 27 1 0 5.891230 2.701017 5.138044 28 1 0 4.140936 2.766573 3.413229 29 6 0 -0.474589 -1.158279 0.297443 30 1 0 -1.554133 -1.085770 0.490016 31 1 0 -0.359240 -1.856032 -0.543884 32 1 0 -0.011525 -1.611376 1.173750 33 1 0 -0.401733 0.653022 -0.916524 34 1 0 1.237499 1.891515 0.049315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343109 0.000000 3 C 2.619018 1.511063 0.000000 4 H 3.349420 2.095967 1.101944 0.000000 5 C 3.215470 2.615077 1.541951 2.133689 0.000000 6 H 3.168273 2.814112 2.191767 2.564091 1.096756 7 H 4.275462 3.518141 2.174502 2.377350 1.095377 8 H 3.319523 3.047573 2.213546 3.067878 1.094915 9 Si 3.811593 2.820153 1.928272 2.445790 2.884277 10 C 4.004950 3.598070 3.128899 4.024694 3.578411 11 H 4.999012 4.566692 4.089489 4.877175 4.590405 12 H 3.401013 3.292685 3.307776 4.285918 3.879959 13 H 4.270275 4.005412 3.373140 4.327615 3.322614 14 C 4.411665 3.376063 3.124120 3.254981 4.493585 15 H 5.357243 4.407170 4.080756 4.244072 5.329261 16 H 4.833062 3.645263 3.336124 3.092776 4.756322 17 H 3.920074 3.094963 3.348814 3.611469 4.789679 18 C 5.490827 4.418024 3.105749 3.181916 3.496860 19 C 6.203939 4.976655 3.659585 3.283519 4.137102 20 C 7.521643 6.312090 4.932836 4.511351 5.156887 21 C 8.170112 7.072630 5.634888 5.428845 5.599445 22 C 7.661288 6.707649 5.303538 5.377111 5.152919 23 C 6.369987 5.466097 4.142307 4.392829 4.130345 24 H 6.230866 5.518169 4.330518 4.825414 4.206903 25 H 8.410178 7.553233 6.169032 6.338997 5.866570 26 H 9.223180 8.123799 6.670961 6.415833 6.554418 27 H 8.182753 6.919246 5.594308 4.992547 5.873009 28 H 5.923835 4.614615 3.465555 2.832534 4.220476 29 C 1.504902 2.593209 3.363967 4.265848 3.305597 30 H 2.148768 3.295409 4.122780 5.098210 4.165298 31 H 2.154423 3.293593 4.108627 4.872272 3.876003 32 H 2.185309 2.827105 3.074332 4.041350 2.603639 33 H 1.091512 2.063892 3.529942 4.106742 4.271298 34 H 2.054600 1.091572 2.172973 2.310011 3.515355 6 7 8 9 10 6 H 0.000000 7 H 1.772830 0.000000 8 H 1.768263 1.759578 0.000000 9 Si 3.867276 3.119193 3.048557 0.000000 10 C 4.532842 4.008014 3.114401 1.891669 0.000000 11 H 5.585343 4.888701 4.129287 2.507593 1.096416 12 H 4.666293 4.548699 3.392505 2.487851 1.096017 13 H 4.254971 3.684936 2.594134 2.524551 1.095968 14 C 5.309678 4.785041 4.799732 1.894899 3.091295 15 H 6.228937 5.525919 5.516834 2.501394 3.305340 16 H 5.478201 4.931942 5.277031 2.519440 4.056856 17 H 5.480977 5.294138 5.037128 2.508293 3.297832 18 C 4.530476 3.084646 3.739878 1.895810 3.108338 19 C 5.013296 3.546539 4.666590 2.878642 4.424250 20 C 5.982921 4.360599 5.647379 4.193032 5.550000 21 C 6.485752 4.740454 5.863842 4.726594 5.682886 22 C 6.129851 4.407572 5.166034 4.210025 4.742474 23 C 5.185228 3.602334 4.071458 2.902081 3.359544 24 H 5.272503 3.864998 3.865321 3.031865 2.828123 25 H 6.827439 5.127703 5.724783 5.057693 5.270493 26 H 7.389156 5.631144 6.817602 5.813642 6.726456 27 H 6.591235 5.055770 6.484908 5.032777 6.526657 28 H 4.966977 3.773193 4.927649 2.992753 4.782172 29 C 3.148875 4.388423 2.995394 4.472295 4.158236 30 H 4.160515 5.222087 3.670948 4.859422 4.153594 31 H 3.410563 4.925673 3.663368 5.448096 5.237189 32 H 2.558410 3.618266 2.061993 4.121577 3.740497 33 H 4.147962 5.312615 4.410352 4.604366 4.786951 34 H 3.698625 4.276830 4.067533 3.168017 4.196748 11 12 13 14 15 11 H 0.000000 12 H 1.770169 0.000000 13 H 1.769845 1.767765 0.000000 14 C 3.285424 3.302218 4.061598 0.000000 15 H 3.124737 3.623993 4.312254 1.096352 0.000000 16 H 4.305034 4.307920 4.941601 1.096702 1.767228 17 H 3.566650 3.134831 4.321109 1.095942 1.771806 18 C 3.349455 4.052987 3.336360 3.083527 3.285868 19 C 4.663822 5.281336 4.708663 3.534067 3.771460 20 C 5.672121 6.494326 5.696364 4.843499 4.921309 21 C 5.674779 6.727608 5.641123 5.627758 5.565227 22 C 4.664264 5.828638 4.567890 5.367365 5.257011 23 C 3.371890 4.439456 3.259510 4.220530 4.198389 24 H 2.748149 3.913222 2.531447 4.471982 4.406223 25 H 5.089348 6.362650 4.950208 6.272868 6.085962 26 H 6.672239 7.784070 6.635306 6.666323 6.555548 27 H 6.668946 7.423656 6.719734 5.460574 5.563455 28 H 5.116329 5.477083 5.208383 3.233459 3.648827 29 C 5.178151 3.542603 4.069977 5.465230 6.306742 30 H 5.051544 3.345013 4.095646 5.729722 6.450836 31 H 6.266725 4.640148 5.080736 6.422600 7.315207 32 H 4.790369 3.368712 3.409342 5.445459 6.237901 33 H 5.690818 4.041162 5.172930 4.828857 5.758417 34 H 5.029405 3.875882 4.796108 3.097621 4.166783 16 17 18 19 20 16 H 0.000000 17 H 1.770164 0.000000 18 C 3.307459 4.044871 0.000000 19 C 3.302150 4.566958 1.408686 0.000000 20 C 4.564999 5.906023 2.447645 1.395059 0.000000 21 C 5.569961 6.687522 2.830956 2.417138 1.396595 22 C 5.582244 6.357296 2.446425 2.782631 2.412978 23 C 4.602403 5.134274 1.406610 2.403502 2.784519 24 H 5.071138 5.241159 2.163444 3.397041 3.871915 25 H 6.576653 7.225525 3.426203 3.869930 3.400238 26 H 6.557034 7.737653 3.918024 3.403416 2.158270 27 H 4.985609 6.507572 3.427951 2.154987 1.087312 28 H 2.699406 4.195580 2.167493 1.088972 2.140728 29 C 6.024951 5.065765 6.001400 6.895068 8.122434 30 H 6.428401 5.220344 6.479605 7.497472 8.742320 31 H 6.888170 6.001355 6.898632 7.702022 8.894833 32 H 6.028113 5.252496 5.418159 6.374410 7.510299 33 H 5.196758 4.130900 6.363396 7.009736 8.360810 34 H 3.147357 2.679302 4.742638 5.091678 6.451088 21 22 23 24 25 21 C 0.000000 22 C 1.395143 0.000000 23 C 2.418430 1.396854 0.000000 24 H 3.394761 2.143123 1.087581 0.000000 25 H 2.156060 1.087316 2.155798 2.461040 0.000000 26 H 1.087068 2.157495 3.405011 4.290868 2.486989 27 H 2.157427 3.400042 3.871815 4.959225 4.301200 28 H 3.394084 3.871380 3.398637 4.310778 4.958693 29 C 8.561336 7.877622 6.604056 6.273365 8.477109 30 H 9.103218 8.304340 6.981956 6.512922 8.835297 31 H 9.362050 8.731454 7.511422 7.215327 9.326316 32 H 7.824826 7.083314 5.865355 5.498585 7.618580 33 H 9.085304 8.616684 7.310035 7.179824 9.390968 34 H 7.366307 7.146138 5.943142 6.111719 8.065282 26 27 28 29 30 26 H 0.000000 27 H 2.487714 0.000000 28 H 4.289348 2.458214 0.000000 29 C 9.585098 8.879709 6.812903 0.000000 30 H 10.140483 9.559150 7.471247 1.098980 0.000000 31 H 10.358240 9.597884 7.568276 1.099089 1.757846 32 H 8.816409 8.315942 6.436197 1.089788 1.767312 33 H 10.146475 8.969586 6.621911 2.181705 2.515906 34 H 8.409652 6.943174 4.528972 3.506288 4.105076 31 32 33 34 31 H 0.000000 32 H 1.769471 0.000000 33 H 2.536931 3.106285 0.000000 34 H 4.116500 3.885185 2.270196 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806066 0.3196692 0.3122458 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.8864215993 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000363 0.000238 0.000115 Rot= 1.000000 0.000012 0.000017 0.000054 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) = -796.936445674 A.U. after 9 cycles NFock= 9 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 -0.000420354 0.000266938 0.000376200 2 6 0.000649180 -0.000327506 -0.000561549 3 6 -0.000040972 -0.000433539 -0.000055432 4 1 -0.000174671 0.000503701 0.000240964 5 6 0.000000716 0.000000859 -0.000003809 6 1 0.000003042 0.000002873 -0.000001997 7 1 0.000003561 0.000001973 -0.000000224 8 1 0.000003615 0.000001892 -0.000001725 9 14 -0.000003917 0.000002403 0.000001906 10 6 -0.000001988 -0.000004305 -0.000003365 11 1 -0.000002573 -0.000004101 -0.000001490 12 1 0.000001702 -0.000002621 -0.000003073 13 1 0.000000354 -0.000003103 -0.000004164 14 6 -0.000000469 -0.000001840 -0.000000093 15 1 -0.000003861 -0.000001500 0.000003275 16 1 -0.000001585 0.000000932 0.000005256 17 1 -0.000001719 0.000000025 0.000001924 18 6 -0.000003731 -0.000002718 0.000004983 19 6 -0.000000716 -0.000000182 0.000004604 20 6 -0.000005605 0.000002390 0.000001065 21 6 -0.000006803 -0.000002727 0.000006897 22 6 -0.000001126 -0.000004259 0.000001414 23 6 -0.000003251 -0.000004544 -0.000000937 24 1 -0.000003098 -0.000003694 -0.000001360 25 1 -0.000004550 -0.000004388 0.000001334 26 1 -0.000005095 -0.000001050 0.000004707 27 1 -0.000003600 0.000001785 0.000007018 28 1 -0.000002405 0.000006007 0.000003367 29 6 0.000006559 0.000002310 -0.000005838 30 1 0.000004082 -0.000000318 -0.000005805 31 1 0.000006816 0.000002524 -0.000005764 32 1 0.000004973 -0.000000266 -0.000005020 33 1 0.000005072 0.000003361 -0.000002641 34 1 0.000002421 0.000002691 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649180 RMS 0.000131716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453299 RMS 0.000054801 Search for a local minimum. Step number 7 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 5 6 7 DE= 8.69D-09 DEPred=-5.59D-09 R=-1.55D+00 Trust test=-1.55D+00 RLast= 2.23D-02 DXMaxT set to 3.71D-01 ITU= -1 0 0 1 1 1 0 Eigenvalues --- 0.00048 0.00087 0.00110 0.00140 0.00208 Eigenvalues --- 0.00372 0.01011 0.01310 0.01898 0.01993 Eigenvalues --- 0.02071 0.02137 0.02150 0.02242 0.02327 Eigenvalues --- 0.02351 0.02462 0.02509 0.02786 0.02912 Eigenvalues --- 0.03158 0.03288 0.03714 0.04086 0.04881 Eigenvalues --- 0.05095 0.05192 0.05336 0.05429 0.05562 Eigenvalues --- 0.06916 0.06944 0.08401 0.09566 0.11758 Eigenvalues --- 0.12158 0.13018 0.13505 0.13798 0.14287 Eigenvalues --- 0.14720 0.14925 0.15191 0.15550 0.15892 Eigenvalues --- 0.15980 0.15995 0.16007 0.16026 0.16090 Eigenvalues --- 0.16188 0.16354 0.16503 0.16660 0.17320 Eigenvalues --- 0.18053 0.18642 0.19127 0.19793 0.19998 Eigenvalues --- 0.20353 0.21994 0.22012 0.23324 0.28507 Eigenvalues --- 0.29681 0.32715 0.33670 0.33784 0.33876 Eigenvalues --- 0.33951 0.34012 0.34074 0.34099 0.34118 Eigenvalues --- 0.34241 0.34307 0.34441 0.34515 0.34701 Eigenvalues --- 0.34791 0.34966 0.35095 0.35127 0.35132 Eigenvalues --- 0.35159 0.35184 0.41286 0.41401 0.43502 Eigenvalues --- 0.45611 0.45745 0.45954 0.46636 0.61975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.84972656D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64361 0.59725 -0.35402 0.11662 -0.00345 Iteration 1 RMS(Cart)= 0.00385395 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 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 2.53811 0.00000 0.00000 0.00001 0.00001 2.53812 R2 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R3 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R4 2.85549 0.00000 -0.00002 0.00000 -0.00002 2.85548 R5 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R6 2.08237 0.00000 -0.00001 -0.00001 -0.00001 2.08236 R7 2.91386 0.00000 -0.00001 -0.00001 -0.00002 2.91385 R8 3.64391 0.00000 0.00008 -0.00001 0.00007 3.64398 R9 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R10 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R11 2.06909 0.00000 0.00000 0.00001 0.00000 2.06909 R12 3.57474 0.00000 0.00002 0.00000 0.00003 3.57476 R13 3.58084 0.00000 -0.00001 -0.00001 -0.00002 3.58082 R14 3.58256 0.00000 -0.00001 0.00000 -0.00002 3.58254 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07117 0.00000 0.00000 -0.00001 -0.00001 2.07117 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R19 2.07247 0.00000 0.00000 0.00000 0.00000 2.07246 R20 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R21 2.66203 0.00000 0.00000 0.00000 -0.00001 2.66202 R22 2.65811 0.00000 0.00002 0.00000 0.00002 2.65813 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05786 0.00000 -0.00002 0.00000 -0.00002 2.05784 R25 2.63918 0.00000 -0.00001 0.00000 -0.00001 2.63917 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63644 0.00000 0.00001 0.00000 0.00001 2.63645 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63967 0.00000 -0.00001 0.00000 -0.00001 2.63966 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R32 2.07677 0.00000 0.00000 0.00000 0.00001 2.07678 R33 2.07698 0.00000 -0.00001 0.00000 0.00000 2.07698 R34 2.05940 0.00000 -0.00001 0.00000 0.00000 2.05940 A1 2.28768 0.00000 0.00002 -0.00001 0.00001 2.28769 A2 2.01662 0.00000 0.00000 -0.00001 -0.00001 2.01662 A3 1.97887 0.00000 -0.00002 0.00001 0.00000 1.97886 A4 2.32255 0.00000 0.00005 -0.00003 0.00002 2.32257 A5 2.00213 0.00000 -0.00002 0.00001 0.00000 2.00213 A6 1.95843 0.00000 -0.00004 0.00002 -0.00002 1.95841 A7 1.84305 0.00000 0.00002 0.00004 0.00007 1.84311 A8 2.05706 0.00004 0.00004 -0.00003 0.00002 2.05707 A9 1.91231 -0.00005 0.00000 -0.00005 -0.00005 1.91226 A10 1.85742 0.00015 -0.00003 0.00002 -0.00001 1.85741 A11 1.82031 -0.00016 -0.00008 0.00009 0.00001 1.82031 A12 1.95397 0.00001 0.00002 -0.00005 -0.00003 1.95394 A13 1.94088 0.00000 -0.00003 0.00003 0.00000 1.94088 A14 1.91849 0.00000 0.00001 -0.00002 -0.00001 1.91848 A15 1.97351 0.00000 0.00003 -0.00003 0.00001 1.97351 A16 1.88396 0.00000 -0.00001 0.00001 0.00001 1.88397 A17 1.87747 0.00000 -0.00002 0.00001 -0.00001 1.87746 A18 1.86581 0.00000 0.00002 -0.00001 0.00000 1.86581 A19 1.91960 0.00000 -0.00003 -0.00008 -0.00012 1.91949 A20 1.91286 0.00000 0.00003 0.00000 0.00003 1.91289 A21 1.89562 0.00000 0.00013 0.00000 0.00013 1.89576 A22 1.91024 0.00000 -0.00004 0.00003 -0.00001 1.91024 A23 1.92523 0.00000 -0.00004 0.00000 -0.00004 1.92519 A24 1.90010 0.00000 -0.00005 0.00006 0.00001 1.90010 A25 1.94273 0.00000 -0.00009 0.00002 -0.00007 1.94266 A26 1.91769 0.00000 0.00003 -0.00001 0.00002 1.91770 A27 1.96533 0.00000 0.00008 -0.00002 0.00006 1.96539 A28 1.87946 0.00000 0.00006 0.00002 0.00008 1.87954 A29 1.87902 0.00000 -0.00002 0.00000 -0.00002 1.87900 A30 1.87631 0.00000 -0.00007 0.00000 -0.00007 1.87624 A31 1.93097 0.00000 -0.00002 0.00003 0.00001 1.93097 A32 1.95405 0.00000 0.00015 0.00002 0.00016 1.95421 A33 1.94025 0.00000 -0.00006 -0.00003 -0.00009 1.94015 A34 1.87415 0.00000 0.00001 0.00000 0.00001 1.87416 A35 1.88217 0.00000 -0.00002 -0.00001 -0.00003 1.88214 A36 1.87919 0.00000 -0.00006 0.00000 -0.00007 1.87912 A37 2.10252 0.00000 0.00001 0.00004 0.00005 2.10257 A38 2.13444 0.00000 0.00000 -0.00004 -0.00004 2.13439 A39 2.04621 0.00000 -0.00001 0.00000 -0.00001 2.04620 A40 2.12259 0.00000 0.00001 0.00000 0.00001 2.12260 A41 2.09204 0.00000 0.00001 -0.00001 0.00000 2.09205 A42 2.06855 0.00000 -0.00002 0.00001 -0.00001 2.06854 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09389 0.00000 -0.00002 0.00000 -0.00001 2.09388 A45 2.09562 0.00000 0.00002 -0.00001 0.00001 2.09563 A46 2.08763 0.00000 0.00000 0.00000 0.00000 2.08762 A47 2.09734 0.00000 0.00001 0.00000 0.00000 2.09735 A48 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A49 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A50 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A51 2.09257 0.00000 0.00000 0.00001 0.00000 2.09257 A52 2.12117 0.00000 0.00001 0.00000 0.00000 2.12118 A53 2.09036 0.00000 0.00000 -0.00001 0.00000 2.09036 A54 2.07165 0.00000 -0.00001 0.00001 0.00000 2.07165 A55 1.92418 0.00000 0.00000 0.00001 0.00000 1.92418 A56 1.93192 0.00000 0.00000 -0.00001 -0.00001 1.93191 A57 1.98604 0.00000 0.00000 0.00002 0.00001 1.98605 A58 1.85367 0.00000 0.00001 -0.00001 0.00000 1.85367 A59 1.87961 0.00000 0.00000 0.00000 0.00000 1.87961 A60 1.88282 0.00000 0.00000 0.00000 -0.00001 1.88281 D1 0.00701 -0.00012 0.00004 -0.00003 0.00001 0.00702 D2 -3.12042 0.00012 0.00008 -0.00006 0.00002 -3.12040 D3 3.14136 -0.00012 -0.00003 -0.00001 -0.00003 3.14133 D4 0.01394 0.00012 0.00001 -0.00003 -0.00003 0.01391 D5 2.13202 0.00000 -0.00020 -0.00010 -0.00030 2.13172 D6 -2.10539 0.00000 -0.00019 -0.00012 -0.00030 -2.10569 D7 0.01829 0.00000 -0.00019 -0.00012 -0.00031 0.01798 D8 -1.00246 0.00000 -0.00013 -0.00013 -0.00026 -1.00271 D9 1.04332 0.00000 -0.00012 -0.00014 -0.00026 1.04306 D10 -3.11619 0.00000 -0.00012 -0.00015 -0.00027 -3.11645 D11 2.53073 0.00045 0.00000 0.00000 0.00000 2.53073 D12 0.45975 0.00023 0.00000 -0.00005 -0.00005 0.45970 D13 -1.80123 0.00024 -0.00008 0.00010 0.00002 -1.80121 D14 -0.62477 0.00022 -0.00003 0.00002 -0.00001 -0.62478 D15 -2.69574 0.00001 -0.00004 -0.00003 -0.00006 -2.69580 D16 1.32646 0.00001 -0.00011 0.00012 0.00001 1.32647 D17 0.79871 0.00006 0.00035 -0.00033 0.00002 0.79874 D18 2.88398 0.00006 0.00034 -0.00031 0.00003 2.88401 D19 -1.31570 0.00006 0.00038 -0.00035 0.00003 -1.31567 D20 -1.26465 -0.00008 0.00032 -0.00039 -0.00007 -1.26472 D21 0.82062 -0.00008 0.00030 -0.00037 -0.00006 0.82056 D22 2.90412 -0.00008 0.00035 -0.00041 -0.00006 2.90406 D23 3.04019 0.00002 0.00042 -0.00048 -0.00006 3.04013 D24 -1.15773 0.00002 0.00040 -0.00046 -0.00005 -1.15778 D25 0.92577 0.00002 0.00045 -0.00050 -0.00005 0.92572 D26 1.22133 0.00004 0.00012 -0.00031 -0.00020 1.22113 D27 -0.87952 0.00004 0.00017 -0.00030 -0.00013 -0.87965 D28 -2.95338 0.00004 0.00013 -0.00036 -0.00023 -2.95362 D29 -3.09577 -0.00007 0.00011 -0.00024 -0.00014 -3.09591 D30 1.08656 -0.00007 0.00016 -0.00023 -0.00007 1.08649 D31 -0.98730 -0.00007 0.00012 -0.00029 -0.00017 -0.98747 D32 -1.09453 0.00002 0.00003 -0.00019 -0.00015 -1.09468 D33 3.08780 0.00002 0.00009 -0.00017 -0.00009 3.08771 D34 1.01394 0.00002 0.00005 -0.00024 -0.00019 1.01375 D35 -3.10169 0.00000 -0.00056 -0.00009 -0.00065 -3.10234 D36 -1.02138 0.00000 -0.00053 -0.00006 -0.00059 -1.02196 D37 1.06952 0.00000 -0.00054 -0.00008 -0.00062 1.06890 D38 -0.99926 0.00000 -0.00057 -0.00012 -0.00069 -0.99995 D39 1.08106 0.00000 -0.00053 -0.00010 -0.00063 1.08043 D40 -3.11123 0.00000 -0.00054 -0.00012 -0.00066 -3.11190 D41 1.09093 0.00000 -0.00068 -0.00004 -0.00072 1.09021 D42 -3.11194 0.00000 -0.00064 -0.00001 -0.00065 -3.11259 D43 -1.02105 0.00000 -0.00065 -0.00003 -0.00069 -1.02173 D44 -3.11493 0.00000 -0.00025 -0.00001 -0.00026 -3.11519 D45 -1.02514 0.00000 -0.00015 0.00002 -0.00013 -1.02527 D46 1.07745 0.00000 -0.00018 0.00001 -0.00017 1.07728 D47 1.06172 0.00000 -0.00021 0.00007 -0.00013 1.06158 D48 -3.13168 0.00000 -0.00011 0.00011 0.00000 -3.13168 D49 -1.02909 0.00000 -0.00013 0.00009 -0.00004 -1.02913 D50 -1.04384 0.00000 -0.00010 0.00002 -0.00008 -1.04392 D51 1.04596 0.00000 0.00000 0.00006 0.00005 1.04601 D52 -3.13464 0.00000 -0.00003 0.00004 0.00001 -3.13463 D53 1.14706 0.00000 0.00543 0.00041 0.00583 1.15289 D54 -1.98780 0.00000 0.00581 0.00047 0.00628 -1.98151 D55 -3.03113 0.00000 0.00545 0.00030 0.00575 -3.02538 D56 0.11720 0.00000 0.00583 0.00037 0.00620 0.12340 D57 -0.93482 0.00000 0.00534 0.00038 0.00572 -0.92910 D58 2.21351 0.00000 0.00572 0.00044 0.00617 2.21968 D59 -3.13422 0.00000 0.00042 0.00005 0.00047 -3.13375 D60 0.01042 0.00000 0.00056 0.00005 0.00061 0.01103 D61 0.00096 0.00000 0.00006 -0.00001 0.00005 0.00101 D62 -3.13758 0.00000 0.00019 -0.00001 0.00018 -3.13740 D63 3.13529 0.00000 -0.00043 -0.00005 -0.00048 3.13480 D64 -0.00930 0.00000 -0.00048 -0.00008 -0.00056 -0.00986 D65 0.00023 0.00000 -0.00006 0.00001 -0.00005 0.00018 D66 3.13883 0.00000 -0.00011 -0.00002 -0.00012 3.13870 D67 -0.00126 0.00000 -0.00002 -0.00001 -0.00003 -0.00129 D68 -3.14103 0.00000 0.00003 0.00000 0.00004 -3.14099 D69 3.13732 0.00000 -0.00016 0.00000 -0.00016 3.13716 D70 -0.00245 0.00000 -0.00010 0.00001 -0.00009 -0.00255 D71 0.00034 0.00000 -0.00001 0.00002 0.00001 0.00035 D72 -3.14037 0.00000 0.00002 0.00001 0.00004 -3.14034 D73 3.14011 0.00000 -0.00007 0.00001 -0.00006 3.14005 D74 -0.00060 0.00000 -0.00003 0.00000 -0.00003 -0.00063 D75 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D76 -3.14001 0.00000 0.00006 0.00000 0.00006 -3.13996 D77 3.14154 0.00000 -0.00003 -0.00001 -0.00004 3.14150 D78 0.00069 0.00000 0.00003 0.00000 0.00003 0.00073 D79 -0.00112 0.00000 0.00003 0.00000 0.00003 -0.00109 D80 -3.13975 0.00000 0.00008 0.00003 0.00010 -3.13965 D81 3.13972 0.00000 -0.00002 -0.00001 -0.00004 3.13969 D82 0.00109 0.00000 0.00002 0.00002 0.00004 0.00113 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.018326 0.001800 NO RMS Displacement 0.003854 0.001200 NO Predicted change in Energy=-5.910118D-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) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R7 R(3,5) 1.542 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9283 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0949 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8917 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8949 -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) 1.096 -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) 1.0959 -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) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0991 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.0741 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.5441 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.3807 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.0723 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.7137 -DE/DX = 0.0 ! ! A6 A(3,2,34) 112.2099 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.5987 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.8606 -DE/DX = 0.0 ! ! A9 A(2,3,9) 109.5675 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 106.4222 -DE/DX = 0.0002 ! ! A11 A(4,3,9) 104.2959 -DE/DX = -0.0002 ! ! A12 A(5,3,9) 111.954 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.2044 -DE/DX = 0.0 ! ! A14 A(3,5,7) 109.9214 -DE/DX = 0.0 ! ! A15 A(3,5,8) 113.0736 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9429 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.571 -DE/DX = 0.0 ! ! A18 A(7,5,8) 106.9031 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9851 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.5987 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6111 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4489 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.3074 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8675 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.31 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8753 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6053 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6852 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.66 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5045 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.6362 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9586 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.1679 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3809 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8403 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6697 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4654 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2942 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2393 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6155 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8653 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.519 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9585 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.971 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0704 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6122 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1688 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2189 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0402 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0645 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8953 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5342 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.769 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6966 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2474 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.6908 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.7915 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2073 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6935 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8775 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 0.4015 -DE/DX = -0.0001 ! ! D2 D(29,1,2,34) -178.7867 -DE/DX = 0.0001 ! ! D3 D(33,1,2,3) 179.9867 -DE/DX = -0.0001 ! ! D4 D(33,1,2,34) 0.7984 -DE/DX = 0.0001 ! ! D5 D(2,1,29,30) 122.1557 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.6297 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.0477 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -57.4365 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.7781 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -178.5445 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 145.0 -DE/DX = 0.0005 ! ! D12 D(1,2,3,5) 26.342 -DE/DX = 0.0002 ! ! D13 D(1,2,3,9) -103.203 -DE/DX = 0.0002 ! ! D14 D(34,2,3,4) -35.7965 -DE/DX = 0.0002 ! ! D15 D(34,2,3,5) -154.4546 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 76.0005 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 45.7628 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) 165.24 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -75.3842 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -72.459 -DE/DX = -0.0001 ! ! D21 D(4,3,5,7) 47.0182 -DE/DX = -0.0001 ! ! D22 D(4,3,5,8) 166.3941 -DE/DX = -0.0001 ! ! D23 D(9,3,5,6) 174.1899 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -66.333 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 53.0429 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 69.977 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -50.3929 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -169.2164 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -177.3747 -DE/DX = -0.0001 ! ! D30 D(4,3,9,14) 62.2554 -DE/DX = -0.0001 ! ! D31 D(4,3,9,18) -56.5681 -DE/DX = -0.0001 ! ! D32 D(5,3,9,10) -62.712 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 176.918 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 58.0945 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -177.7136 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.5205 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.279 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.2531 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.9399 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.2605 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.5058 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.3012 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.5017 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.4724 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.7361 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.7333 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.8318 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.4318 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.9625 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.8075 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.9289 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.6017 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.7216 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.8923 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.6709 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.7152 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.5611 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.825 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5777 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5971 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0552 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7699 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6387 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5329 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.013 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8414 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0721 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9679 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7553 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1405 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0194 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.93 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9151 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0343 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0474 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9096 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9968 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0398 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0642 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8944 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8929 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01143385 RMS(Int)= 0.00514229 Iteration 2 RMS(Cart)= 0.00010289 RMS(Int)= 0.00514214 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00514214 Iteration 1 RMS(Cart)= 0.00700975 RMS(Int)= 0.00314267 Iteration 2 RMS(Cart)= 0.00429284 RMS(Int)= 0.00349624 Iteration 3 RMS(Cart)= 0.00262724 RMS(Int)= 0.00399618 Iteration 4 RMS(Cart)= 0.00160722 RMS(Int)= 0.00437294 Iteration 5 RMS(Cart)= 0.00098297 RMS(Int)= 0.00462306 Iteration 6 RMS(Cart)= 0.00060108 RMS(Int)= 0.00478214 Iteration 7 RMS(Cart)= 0.00036753 RMS(Int)= 0.00488145 Iteration 8 RMS(Cart)= 0.00022471 RMS(Int)= 0.00494288 Iteration 9 RMS(Cart)= 0.00013738 RMS(Int)= 0.00498069 Iteration 10 RMS(Cart)= 0.00008399 RMS(Int)= 0.00500390 Iteration 11 RMS(Cart)= 0.00005135 RMS(Int)= 0.00501813 Iteration 12 RMS(Cart)= 0.00003139 RMS(Int)= 0.00502684 Iteration 13 RMS(Cart)= 0.00001919 RMS(Int)= 0.00503217 Iteration 14 RMS(Cart)= 0.00001173 RMS(Int)= 0.00503543 Iteration 15 RMS(Cart)= 0.00000717 RMS(Int)= 0.00503742 Iteration 16 RMS(Cart)= 0.00000439 RMS(Int)= 0.00503864 Iteration 17 RMS(Cart)= 0.00000268 RMS(Int)= 0.00503938 Iteration 18 RMS(Cart)= 0.00000164 RMS(Int)= 0.00503984 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00504012 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.00504029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080087 0.213377 -0.038819 2 6 0 1.086544 0.914024 0.509148 3 6 0 1.994401 0.663297 1.690769 4 1 0 2.944094 1.165580 1.445309 5 6 0 2.310506 -0.796361 2.074257 6 1 0 2.576229 -1.389906 1.191088 7 1 0 3.158091 -0.824921 2.767548 8 1 0 1.475151 -1.299862 2.571779 9 14 0 1.359495 1.686425 3.196924 10 6 0 -0.263439 0.955119 3.837049 11 1 0 -0.665000 1.544628 4.669734 12 1 0 -1.012978 0.954651 3.037396 13 1 0 -0.151773 -0.078234 4.184705 14 6 0 1.076868 3.484547 2.670156 15 1 0 0.740786 4.088285 3.521359 16 1 0 1.992287 3.946953 2.281638 17 1 0 0.312272 3.552148 1.887904 18 6 0 2.680546 1.646167 4.556072 19 6 0 3.930008 2.265308 4.356304 20 6 0 4.922595 2.242354 5.336331 21 6 0 4.687943 1.595450 6.551617 22 6 0 3.458710 0.974972 6.776208 23 6 0 2.471108 1.001740 5.788723 24 1 0 1.520295 0.512639 5.987667 25 1 0 3.267596 0.470519 7.720274 26 1 0 5.458552 1.576473 7.318121 27 1 0 5.877370 2.729581 5.153935 28 1 0 4.136516 2.779950 3.419106 29 6 0 -0.510827 -1.120992 0.328807 30 1 0 -1.584224 -1.016348 0.540359 31 1 0 -0.430906 -1.825741 -0.510865 32 1 0 -0.045248 -1.583235 1.198989 33 1 0 -0.407491 0.681684 -0.895772 34 1 0 1.268423 1.886375 0.047640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.618874 1.511058 0.000000 4 H 3.363311 2.095273 1.102023 0.000000 5 C 3.234104 2.621653 1.541943 2.155510 0.000000 6 H 3.211528 2.827065 2.191768 2.594313 1.096764 7 H 4.292769 3.523578 2.174493 2.399209 1.095385 8 H 3.324352 3.050697 2.213548 3.083040 1.094924 9 Si 3.778463 2.809847 1.928315 2.418758 2.886006 10 C 3.961129 3.591527 3.128821 4.006617 3.577752 11 H 4.949530 4.558074 4.089425 4.854498 4.590246 12 H 3.347742 3.286591 3.307963 4.270556 3.878044 13 H 4.239923 4.003464 3.372781 4.316915 3.321523 14 C 4.362645 3.358219 3.124183 3.219378 4.494790 15 H 5.303424 4.389635 4.080828 4.207940 5.330844 16 H 4.793810 3.627774 3.336395 3.056374 4.758498 17 H 3.861808 3.075737 3.348713 3.580235 4.789279 18 C 5.470676 4.410722 3.105929 3.158681 3.501754 19 C 6.192691 4.971103 3.663071 3.264249 4.147812 20 C 7.513912 6.307253 4.935369 4.495994 5.167003 21 C 8.159431 7.067237 5.634885 5.412964 5.605329 22 C 7.644588 6.701263 5.301230 5.359072 5.154060 23 C 6.348129 5.458812 4.139448 4.372163 4.129917 24 H 6.203410 5.510301 4.325600 4.804847 4.201511 25 H 8.392249 7.546788 6.165478 6.321625 5.865024 26 H 9.214688 8.118829 6.670931 6.401659 6.560384 27 H 8.179515 6.915367 5.598259 4.980373 5.885508 28 H 5.916008 4.609974 3.472179 2.814948 4.234729 29 C 1.504949 2.593340 3.363747 4.290859 3.333452 30 H 2.148861 3.295499 4.117184 5.107387 4.191677 31 H 2.154517 3.293842 4.113954 4.915816 3.906126 32 H 2.185336 2.827214 3.073910 4.068516 2.633409 33 H 1.091518 2.063959 3.529818 4.116788 4.288729 34 H 2.053908 1.091574 2.173208 2.298020 3.519969 6 7 8 9 10 6 H 0.000000 7 H 1.772850 0.000000 8 H 1.768273 1.759597 0.000000 9 Si 3.868802 3.118681 3.053210 0.000000 10 C 4.534750 4.002404 3.115853 1.891688 0.000000 11 H 5.587310 4.883554 4.131923 2.507560 1.096420 12 H 4.667784 4.542852 3.389751 2.487884 1.096018 13 H 4.257255 3.677101 2.596303 2.524611 1.095970 14 C 5.309992 4.786699 4.801966 1.894890 3.091290 15 H 6.229735 5.527313 5.520247 2.501398 3.305278 16 H 5.478353 4.936192 5.280216 2.519556 4.056930 17 H 5.480415 5.294449 5.036067 2.508212 3.297752 18 C 4.533403 3.087579 3.750932 1.895806 3.108309 19 C 5.021145 3.559427 4.682018 2.878681 4.423937 20 C 5.990141 4.372676 5.663472 4.193066 5.549753 21 C 6.488987 4.745295 5.877413 4.726607 5.682876 22 C 6.129028 4.404469 5.175578 4.210006 4.742725 23 C 5.183558 3.596684 4.078975 2.902052 3.359903 24 H 5.267053 3.852351 3.867233 3.031811 2.828896 25 H 6.824180 5.120512 5.731850 5.057664 5.270908 26 H 7.392409 5.636180 6.831438 5.813658 6.726449 27 H 6.600898 5.071864 6.502575 5.032819 6.526288 28 H 4.978580 3.791693 4.944259 2.992826 4.781661 29 C 3.216482 4.415436 3.001170 4.427842 4.084018 30 H 4.227572 5.242763 3.683316 4.798729 4.061936 31 H 3.482737 4.962916 3.662280 5.411889 5.163873 32 H 2.628608 3.646478 2.067962 4.081142 3.667453 33 H 4.189159 5.329460 4.415288 4.569672 4.742901 34 H 3.708348 4.280171 4.070149 3.156938 4.192071 11 12 13 14 15 11 H 0.000000 12 H 1.770222 0.000000 13 H 1.769840 1.767722 0.000000 14 C 3.285682 3.301923 4.061628 0.000000 15 H 3.124931 3.623475 4.312374 1.096357 0.000000 16 H 4.305270 4.307744 4.941739 1.096703 1.767241 17 H 3.567040 3.134423 4.320914 1.095945 1.771791 18 C 3.349016 4.052985 3.336691 3.083521 3.285915 19 C 4.661729 5.281141 4.709838 3.531295 3.767162 20 C 5.670308 6.494175 5.697419 4.841606 4.918243 21 C 5.674334 6.727620 5.641484 5.627992 5.565675 22 C 4.665483 5.828818 4.567354 5.369432 5.260596 23 C 3.373728 4.439693 3.258638 4.222997 4.202585 24 H 2.752720 3.913687 2.528956 4.476019 4.413112 25 H 5.091642 6.362942 4.949087 6.275933 6.091295 26 H 6.671796 7.784084 6.635668 6.666594 6.556059 27 H 6.666422 7.423409 6.721146 5.457468 5.558406 28 H 5.113184 5.476742 5.210065 3.227821 3.640492 29 C 5.096366 3.449189 4.010513 5.404969 6.236626 30 H 4.945231 3.232082 4.026566 5.645840 6.352111 31 H 6.184884 4.545277 5.017975 6.371141 7.253096 32 H 4.713140 3.279803 3.345277 5.394988 6.178786 33 H 5.637893 3.988851 5.143356 4.772338 5.695132 34 H 5.021819 3.874472 4.794992 3.077083 4.146509 16 17 18 19 20 16 H 0.000000 17 H 1.770127 0.000000 18 C 3.307623 4.044824 0.000000 19 C 3.299535 4.564753 1.408686 0.000000 20 C 4.563279 5.904429 2.447657 1.395066 0.000000 21 C 5.570355 6.687704 2.830974 2.417142 1.396591 22 C 5.584285 6.359043 2.446436 2.782629 2.412978 23 C 4.604694 5.136297 1.406620 2.403502 2.784523 24 H 5.074638 5.244616 2.163454 3.397044 3.871924 25 H 6.579572 7.228202 3.426215 3.869929 3.400235 26 H 6.557464 7.737877 3.918046 3.403425 2.158272 27 H 4.982566 6.504913 3.427960 2.154991 1.087315 28 H 2.693223 4.191147 2.167488 1.088963 2.140720 29 C 5.980234 4.994648 5.975935 6.885403 8.118465 30 H 6.360648 5.126766 6.434532 7.465752 8.715456 31 H 6.855212 5.935326 6.885429 7.709967 8.910616 32 H 5.992217 5.193706 5.397129 6.370446 7.512137 33 H 5.149452 4.062816 6.339464 6.993287 8.347731 34 H 3.124213 2.659999 4.730512 5.078603 6.438163 21 22 23 24 25 21 C 0.000000 22 C 1.395151 0.000000 23 C 2.418441 1.396854 0.000000 24 H 3.394777 2.143129 1.087586 0.000000 25 H 2.156064 1.087316 2.155800 2.461048 0.000000 26 H 1.087072 2.157508 3.405025 4.290887 2.486996 27 H 2.157430 3.400050 3.871823 4.959238 4.301206 28 H 3.394074 3.871369 3.398632 4.310779 4.958682 29 C 8.551586 7.856162 6.573326 6.230322 8.452406 30 H 9.071758 8.263314 6.932801 6.453605 8.792162 31 H 9.369409 8.722073 7.490070 7.176777 9.311465 32 H 7.820343 7.065941 5.837791 5.456653 7.597368 33 H 9.069841 8.596093 7.285001 7.150292 9.369477 34 H 7.353874 7.134538 5.932037 6.102009 8.054231 26 27 28 29 30 26 H 0.000000 27 H 2.487723 0.000000 28 H 4.289341 2.458199 0.000000 29 C 9.579160 8.883571 6.809192 0.000000 30 H 10.112441 9.538996 7.444859 1.099039 0.000000 31 H 10.370814 9.624722 7.584089 1.099139 1.757933 32 H 8.815857 8.325827 6.438436 1.089793 1.767371 33 H 10.133071 8.960598 6.608244 2.181722 2.516045 34 H 8.397208 6.930197 4.515663 3.505573 4.099532 31 32 33 34 31 H 0.000000 32 H 1.769503 0.000000 33 H 2.536903 3.106300 0.000000 34 H 4.120613 3.884524 2.269360 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1876244 0.3203828 0.3133444 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.6673726636 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.008274 -0.007437 -0.004888 Rot= 1.000000 0.000237 0.000354 -0.000087 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) = -796.936333877 A.U. after 11 cycles NFock= 11 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 -0.000278823 -0.000013629 -0.000047922 2 6 -0.000807219 0.000124658 0.000912169 3 6 -0.001519602 0.002605031 0.001014250 4 1 0.001151006 -0.002797112 -0.000658225 5 6 0.001086548 0.001068259 -0.001141691 6 1 -0.000042913 -0.000118595 -0.000040163 7 1 0.000024487 -0.000031234 -0.000063492 8 1 -0.000069825 0.000314243 -0.000171641 9 14 -0.001147230 -0.000593338 0.000664418 10 6 -0.000076678 0.000186964 0.000241501 11 1 -0.000081591 -0.000051835 0.000032280 12 1 0.000020183 0.000041268 0.000018720 13 1 0.000032573 -0.000005007 0.000008140 14 6 0.000063058 0.000007255 -0.000091664 15 1 0.000051455 -0.000046532 0.000030251 16 1 0.000001118 0.000072026 0.000008061 17 1 0.000024586 -0.000033016 0.000052428 18 6 0.000046244 0.000032825 -0.000045111 19 6 0.000007910 -0.000018361 0.000046496 20 6 0.000015375 -0.000000866 -0.000004171 21 6 0.000001168 -0.000000154 -0.000003032 22 6 -0.000011510 -0.000004303 -0.000013383 23 6 -0.000009968 -0.000028032 0.000013963 24 1 -0.000003684 0.000002334 -0.000000254 25 1 -0.000006286 -0.000004174 0.000000248 26 1 -0.000008150 0.000000616 0.000001742 27 1 -0.000005786 -0.000000177 0.000008676 28 1 0.000017969 0.000022853 0.000008370 29 6 0.000403753 -0.000041545 -0.000392262 30 1 0.000064910 0.000035648 0.000029823 31 1 -0.000027045 -0.000076779 0.000074760 32 1 0.000204349 -0.000048977 0.000185787 33 1 0.000020994 -0.000016879 -0.000004631 34 1 0.000858623 -0.000583435 -0.000674437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797112 RMS 0.000535754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447844 RMS 0.000341983 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 --- 0.00048 0.00087 0.00110 0.00140 0.00208 Eigenvalues --- 0.00373 0.01012 0.01310 0.01899 0.01993 Eigenvalues --- 0.02071 0.02137 0.02150 0.02242 0.02327 Eigenvalues --- 0.02351 0.02463 0.02508 0.02779 0.02905 Eigenvalues --- 0.03152 0.03273 0.03713 0.04085 0.04907 Eigenvalues --- 0.05094 0.05193 0.05345 0.05430 0.05564 Eigenvalues --- 0.06916 0.06945 0.08399 0.09571 0.11764 Eigenvalues --- 0.12187 0.13015 0.13505 0.13793 0.14274 Eigenvalues --- 0.14712 0.14922 0.15184 0.15552 0.15892 Eigenvalues --- 0.15981 0.15995 0.16007 0.16025 0.16081 Eigenvalues --- 0.16183 0.16348 0.16499 0.16658 0.17325 Eigenvalues --- 0.18071 0.18634 0.19120 0.19793 0.19998 Eigenvalues --- 0.20352 0.21994 0.22012 0.23324 0.28505 Eigenvalues --- 0.29678 0.32715 0.33670 0.33784 0.33876 Eigenvalues --- 0.33951 0.34012 0.34074 0.34099 0.34118 Eigenvalues --- 0.34241 0.34306 0.34441 0.34515 0.34701 Eigenvalues --- 0.34791 0.34967 0.35095 0.35127 0.35132 Eigenvalues --- 0.35159 0.35184 0.41286 0.41401 0.43502 Eigenvalues --- 0.45609 0.45742 0.45954 0.46636 0.61972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.58028953D-04 EMin= 4.80793753D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03124276 RMS(Int)= 0.00053632 Iteration 2 RMS(Cart)= 0.00076733 RMS(Int)= 0.00005917 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005917 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000260 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000285 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53824 -0.00013 0.00000 -0.00050 -0.00050 2.53774 R2 2.84394 -0.00014 0.00000 0.00000 0.00000 2.84394 R3 2.06267 -0.00002 0.00000 -0.00027 -0.00027 2.06240 R4 2.85549 -0.00044 0.00000 0.00100 0.00100 2.85649 R5 2.06278 -0.00010 0.00000 -0.00025 -0.00025 2.06253 R6 2.08252 -0.00014 0.00000 -0.00105 -0.00105 2.08148 R7 2.91385 -0.00131 0.00000 0.00149 0.00149 2.91534 R8 3.64399 0.00087 0.00000 0.00000 0.00000 3.64399 R9 2.07258 0.00008 0.00000 0.00020 0.00020 2.07278 R10 2.06998 -0.00002 0.00000 0.00001 0.00001 2.06999 R11 2.06911 -0.00017 0.00000 -0.00054 -0.00054 2.06857 R12 3.57477 0.00012 0.00000 0.00022 0.00022 3.57499 R13 3.58082 -0.00002 0.00000 -0.00006 -0.00006 3.58077 R14 3.58255 0.00004 0.00000 0.00040 0.00040 3.58295 R15 2.07193 0.00003 0.00000 0.00000 0.00000 2.07194 R16 2.07117 -0.00003 0.00000 0.00001 0.00001 2.07118 R17 2.07108 0.00001 0.00000 0.00002 0.00002 2.07111 R18 2.07181 -0.00002 0.00000 -0.00007 -0.00007 2.07174 R19 2.07247 0.00003 0.00000 -0.00002 -0.00002 2.07245 R20 2.07104 -0.00005 0.00000 -0.00016 -0.00016 2.07088 R21 2.66203 0.00004 0.00000 -0.00001 -0.00001 2.66202 R22 2.65813 0.00001 0.00000 0.00014 0.00014 2.65827 R23 2.63629 -0.00001 0.00000 0.00001 0.00001 2.63630 R24 2.05784 0.00001 0.00000 -0.00019 -0.00019 2.05765 R25 2.63917 -0.00001 0.00000 -0.00007 -0.00007 2.63910 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63645 0.00001 0.00000 0.00005 0.00005 2.63650 R28 2.05427 0.00000 0.00000 -0.00004 -0.00004 2.05423 R29 2.63967 -0.00001 0.00000 -0.00010 -0.00010 2.63957 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05524 0.00000 0.00000 -0.00002 -0.00002 2.05522 R32 2.07688 -0.00005 0.00000 -0.00022 -0.00022 2.07667 R33 2.07707 -0.00001 0.00000 -0.00015 -0.00015 2.07692 R34 2.05941 0.00026 0.00000 0.00050 0.00050 2.05991 A1 2.28772 -0.00093 0.00000 -0.00496 -0.00496 2.28276 A2 2.01662 0.00047 0.00000 0.00256 0.00256 2.01918 A3 1.97882 0.00046 0.00000 0.00242 0.00242 1.98124 A4 2.32219 -0.00104 0.00000 -0.00461 -0.00472 2.31747 A5 2.00097 0.00061 0.00000 0.00309 0.00297 2.00394 A6 1.95877 0.00045 0.00000 0.00283 0.00272 1.96149 A7 1.84207 0.00048 0.00000 0.00045 -0.00017 1.84190 A8 2.06545 -0.00081 0.00000 -0.01083 -0.01098 2.05447 A9 1.90173 0.00058 0.00000 0.01265 0.01263 1.91436 A10 1.88619 -0.00131 0.00000 -0.03043 -0.03056 1.85563 A11 1.78839 0.00110 0.00000 0.02839 0.02840 1.81680 A12 1.95574 0.00021 0.00000 0.00414 0.00427 1.96001 A13 1.94088 0.00017 0.00000 -0.00226 -0.00226 1.93862 A14 1.91848 0.00013 0.00000 0.00065 0.00065 1.91913 A15 1.97351 -0.00050 0.00000 0.00330 0.00330 1.97681 A16 1.88397 -0.00006 0.00000 0.00056 0.00056 1.88453 A17 1.87746 0.00009 0.00000 -0.00163 -0.00163 1.87583 A18 1.86582 0.00019 0.00000 -0.00069 -0.00069 1.86513 A19 1.91949 0.00034 0.00000 0.00400 0.00400 1.92349 A20 1.91289 -0.00011 0.00000 -0.00219 -0.00219 1.91070 A21 1.89575 -0.00014 0.00000 0.00112 0.00112 1.89688 A22 1.91023 -0.00007 0.00000 -0.00101 -0.00101 1.90922 A23 1.92519 -0.00008 0.00000 -0.00209 -0.00210 1.92309 A24 1.90010 0.00006 0.00000 0.00013 0.00013 1.90023 A25 1.94266 0.00015 0.00000 -0.00204 -0.00204 1.94062 A26 1.91771 -0.00004 0.00000 0.00181 0.00181 1.91952 A27 1.96539 -0.00006 0.00000 0.00049 0.00049 1.96588 A28 1.87954 -0.00005 0.00000 -0.00070 -0.00070 1.87884 A29 1.87901 -0.00004 0.00000 -0.00038 -0.00038 1.87863 A30 1.87624 0.00004 0.00000 0.00081 0.00081 1.87704 A31 1.93098 -0.00010 0.00000 0.00038 0.00038 1.93136 A32 1.95421 0.00011 0.00000 0.00004 0.00004 1.95425 A33 1.94015 -0.00004 0.00000 -0.00169 -0.00169 1.93846 A34 1.87416 -0.00002 0.00000 0.00018 0.00018 1.87435 A35 1.88214 0.00006 0.00000 0.00116 0.00116 1.88329 A36 1.87913 -0.00001 0.00000 0.00003 0.00003 1.87916 A37 2.10257 0.00005 0.00000 0.00040 0.00040 2.10297 A38 2.13439 -0.00004 0.00000 -0.00006 -0.00006 2.13433 A39 2.04620 -0.00002 0.00000 -0.00032 -0.00033 2.04587 A40 2.12260 0.00002 0.00000 0.00025 0.00025 2.12285 A41 2.09205 0.00002 0.00000 0.00017 0.00017 2.09222 A42 2.06854 -0.00003 0.00000 -0.00042 -0.00043 2.06811 A43 2.09367 -0.00001 0.00000 -0.00003 -0.00003 2.09364 A44 2.09388 0.00000 0.00000 -0.00020 -0.00020 2.09368 A45 2.09563 0.00000 0.00000 0.00023 0.00023 2.09586 A46 2.08762 0.00000 0.00000 -0.00010 -0.00010 2.08752 A47 2.09734 0.00000 0.00000 0.00011 0.00011 2.09745 A48 2.09822 0.00000 0.00000 -0.00001 -0.00001 2.09821 A49 2.09510 0.00001 0.00000 0.00006 0.00006 2.09517 A50 2.09551 -0.00001 0.00000 0.00003 0.00003 2.09554 A51 2.09257 -0.00001 0.00000 -0.00009 -0.00009 2.09248 A52 2.12118 0.00000 0.00000 0.00014 0.00014 2.12132 A53 2.09036 0.00000 0.00000 0.00010 0.00010 2.09045 A54 2.07165 0.00000 0.00000 -0.00024 -0.00024 2.07141 A55 1.92419 -0.00003 0.00000 0.00030 0.00030 1.92449 A56 1.93194 0.00022 0.00000 0.00225 0.00225 1.93419 A57 1.98601 -0.00019 0.00000 -0.00206 -0.00206 1.98395 A58 1.85367 -0.00001 0.00000 0.00038 0.00038 1.85404 A59 1.87962 0.00006 0.00000 -0.00085 -0.00085 1.87877 A60 1.88280 -0.00003 0.00000 0.00007 0.00007 1.88287 D1 -0.01549 -0.00002 0.00000 0.01374 0.01373 -0.00176 D2 -3.09788 -0.00067 0.00000 -0.01722 -0.01722 -3.11510 D3 3.11881 0.00017 0.00000 0.01736 0.01736 3.13617 D4 0.03642 -0.00048 0.00000 -0.01360 -0.01359 0.02283 D5 2.13172 0.00001 0.00000 0.01721 0.01721 2.14893 D6 -2.10567 0.00011 0.00000 0.01923 0.01923 -2.08644 D7 0.01798 0.00009 0.00000 0.01953 0.01953 0.03751 D8 -1.00271 -0.00017 0.00000 0.01365 0.01365 -0.98907 D9 1.04309 -0.00008 0.00000 0.01567 0.01567 1.05875 D10 -3.11645 -0.00010 0.00000 0.01597 0.01597 -3.10048 D11 2.61799 -0.00145 0.00000 0.00000 0.00000 2.61799 D12 0.50522 0.00041 0.00000 0.04650 0.04651 0.55173 D13 -1.75545 0.00026 0.00000 0.03773 0.03779 -1.71766 D14 -0.58173 -0.00080 0.00000 0.03041 0.03040 -0.55133 D15 -2.69450 0.00106 0.00000 0.07691 0.07691 -2.61759 D16 1.32801 0.00091 0.00000 0.06815 0.06818 1.39620 D17 0.80954 -0.00052 0.00000 -0.02835 -0.02822 0.78132 D18 2.89482 -0.00040 0.00000 -0.02866 -0.02853 2.86629 D19 -1.30486 -0.00040 0.00000 -0.02691 -0.02678 -1.33165 D20 -1.28051 0.00046 0.00000 0.00305 0.00289 -1.27762 D21 0.80476 0.00057 0.00000 0.00274 0.00258 0.80734 D22 2.88827 0.00057 0.00000 0.00448 0.00432 2.89259 D23 3.04509 -0.00021 0.00000 -0.01571 -0.01568 3.02941 D24 -1.15282 -0.00010 0.00000 -0.01602 -0.01599 -1.16881 D25 0.93068 -0.00010 0.00000 -0.01428 -0.01425 0.91644 D26 1.22925 -0.00055 0.00000 0.00345 0.00341 1.23266 D27 -0.87154 -0.00061 0.00000 0.00358 0.00354 -0.86800 D28 -2.94550 -0.00053 0.00000 0.00403 0.00399 -2.94151 D29 -3.10828 0.00071 0.00000 0.02163 0.02168 -3.08661 D30 1.07412 0.00065 0.00000 0.02175 0.02180 1.09592 D31 -0.99985 0.00073 0.00000 0.02220 0.02226 -0.97759 D32 -1.09040 -0.00012 0.00000 0.00376 0.00375 -1.08664 D33 3.09200 -0.00018 0.00000 0.00389 0.00388 3.09589 D34 1.01804 -0.00010 0.00000 0.00434 0.00433 1.02237 D35 -3.10234 -0.00002 0.00000 -0.00414 -0.00414 -3.10648 D36 -1.02196 -0.00002 0.00000 -0.00512 -0.00513 -1.02709 D37 1.06890 -0.00003 0.00000 -0.00253 -0.00253 1.06637 D38 -0.99995 0.00001 0.00000 -0.00499 -0.00499 -1.00493 D39 1.08043 0.00002 0.00000 -0.00597 -0.00597 1.07446 D40 -3.11190 0.00001 0.00000 -0.00337 -0.00338 -3.11527 D41 1.09021 -0.00001 0.00000 -0.00675 -0.00675 1.08346 D42 -3.11259 0.00000 0.00000 -0.00774 -0.00774 -3.12033 D43 -1.02174 -0.00001 0.00000 -0.00514 -0.00514 -1.02688 D44 -3.11519 0.00018 0.00000 -0.00268 -0.00268 -3.11787 D45 -1.02527 0.00016 0.00000 -0.00216 -0.00216 -1.02743 D46 1.07728 0.00020 0.00000 -0.00327 -0.00327 1.07401 D47 1.06158 -0.00013 0.00000 -0.00561 -0.00561 1.05597 D48 -3.13168 -0.00015 0.00000 -0.00509 -0.00510 -3.13677 D49 -1.02912 -0.00011 0.00000 -0.00620 -0.00620 -1.03533 D50 -1.04392 -0.00002 0.00000 -0.00252 -0.00252 -1.04644 D51 1.04601 -0.00004 0.00000 -0.00201 -0.00200 1.04400 D52 -3.13463 0.00000 0.00000 -0.00311 -0.00311 -3.13774 D53 1.15289 -0.00014 0.00000 -0.00422 -0.00422 1.14868 D54 -1.98151 -0.00015 0.00000 -0.00625 -0.00625 -1.98776 D55 -3.02538 0.00013 0.00000 0.00013 0.00013 -3.02525 D56 0.12340 0.00013 0.00000 -0.00190 -0.00190 0.12150 D57 -0.92910 0.00003 0.00000 -0.00230 -0.00230 -0.93141 D58 2.21968 0.00003 0.00000 -0.00433 -0.00433 2.21534 D59 -3.13375 0.00000 0.00000 -0.00159 -0.00159 -3.13534 D60 0.01103 0.00001 0.00000 -0.00135 -0.00135 0.00968 D61 0.00101 0.00000 0.00000 0.00034 0.00034 0.00135 D62 -3.13740 0.00001 0.00000 0.00059 0.00059 -3.13681 D63 3.13480 0.00000 0.00000 0.00157 0.00157 3.13637 D64 -0.00986 0.00000 0.00000 0.00222 0.00222 -0.00763 D65 0.00018 0.00000 0.00000 -0.00040 -0.00040 -0.00022 D66 3.13870 0.00000 0.00000 0.00025 0.00025 3.13896 D67 -0.00129 0.00000 0.00000 -0.00003 -0.00003 -0.00131 D68 -3.14099 0.00000 0.00000 -0.00005 -0.00005 -3.14105 D69 3.13716 -0.00001 0.00000 -0.00027 -0.00027 3.13689 D70 -0.00255 0.00000 0.00000 -0.00030 -0.00030 -0.00284 D71 0.00035 0.00000 0.00000 -0.00023 -0.00023 0.00011 D72 -3.14034 0.00000 0.00000 -0.00005 -0.00005 -3.14038 D73 3.14005 0.00000 0.00000 -0.00021 -0.00021 3.13984 D74 -0.00063 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D75 0.00082 0.00000 0.00000 0.00017 0.00017 0.00099 D76 -3.13996 0.00000 0.00000 -0.00004 -0.00004 -3.14000 D77 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14148 D78 0.00073 0.00000 0.00000 -0.00023 -0.00023 0.00050 D79 -0.00109 0.00000 0.00000 0.00016 0.00016 -0.00093 D80 -3.13965 0.00000 0.00000 -0.00049 -0.00049 -3.14014 D81 3.13969 0.00000 0.00000 0.00037 0.00037 3.14005 D82 0.00113 0.00000 0.00000 -0.00028 -0.00028 0.00085 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.149534 0.001800 NO RMS Displacement 0.031361 0.001200 NO Predicted change in Energy=-1.834837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089173 0.217779 -0.044129 2 6 0 1.106559 0.912988 0.489755 3 6 0 2.001911 0.669510 1.683055 4 1 0 2.963279 1.145099 1.432414 5 6 0 2.324903 -0.793478 2.050979 6 1 0 2.579429 -1.377723 1.158231 7 1 0 3.181688 -0.827158 2.732642 8 1 0 1.498428 -1.305281 2.554199 9 14 0 1.358474 1.679202 3.194645 10 6 0 -0.260247 0.937969 3.834356 11 1 0 -0.659351 1.521421 4.672473 12 1 0 -1.013878 0.941127 3.038557 13 1 0 -0.144414 -0.097063 4.175629 14 6 0 1.064672 3.477388 2.674355 15 1 0 0.720873 4.075352 3.526504 16 1 0 1.978006 3.948008 2.290858 17 1 0 0.302921 3.540788 1.889098 18 6 0 2.677897 1.642257 4.555762 19 6 0 3.924748 2.267817 4.359758 20 6 0 4.915212 2.248948 5.342022 21 6 0 4.681042 1.599715 6.556115 22 6 0 3.454274 0.973099 6.777266 23 6 0 2.468862 0.995930 5.787571 24 1 0 1.520247 0.501585 5.983958 25 1 0 3.263422 0.466715 7.720348 26 1 0 5.449904 1.583786 7.324411 27 1 0 5.867864 2.741207 5.162053 28 1 0 4.131087 2.784670 3.423860 29 6 0 -0.533689 -1.088087 0.370142 30 1 0 -1.609652 -0.956284 0.550604 31 1 0 -0.445906 -1.834557 -0.431735 32 1 0 -0.096924 -1.514245 1.273386 33 1 0 -0.376904 0.662471 -0.925108 34 1 0 1.330674 1.855689 -0.012574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342915 0.000000 3 C 2.616446 1.511589 0.000000 4 H 3.361635 2.095207 1.101470 0.000000 5 C 3.226547 2.614156 1.542733 2.132658 0.000000 6 H 3.192596 2.804205 2.190920 2.566545 1.096870 7 H 4.285557 3.516363 2.175666 2.372360 1.095390 8 H 3.325210 3.055521 2.216345 3.067337 1.094638 9 Si 3.773133 2.822583 1.928314 2.442565 2.890693 10 C 3.960229 3.613190 3.133293 4.025339 3.586272 11 H 4.950363 4.580803 4.092027 4.874736 4.597473 12 H 3.353044 3.315636 3.317551 4.294075 3.889939 13 H 4.237929 4.021294 3.377465 4.327349 3.331164 14 C 4.355089 3.369032 3.121742 3.253721 4.496341 15 H 5.294273 4.401266 4.079108 4.242638 5.334379 16 H 4.788993 3.635208 3.334448 3.092569 4.760207 17 H 3.850382 3.083719 3.342643 3.609071 4.785445 18 C 5.467140 4.419655 3.107352 3.175517 3.511602 19 C 6.189387 4.975407 3.662871 3.279369 4.154695 20 C 7.511785 6.311507 4.936597 4.507057 5.176584 21 C 8.158322 7.074549 5.638238 5.423070 5.619165 22 C 7.643680 6.711794 5.305894 5.370112 5.170500 23 C 6.346429 5.470796 4.143868 4.385669 4.145458 24 H 6.202125 5.525094 4.331047 4.817988 4.218174 25 H 8.391956 7.558617 6.171016 6.331540 5.883081 26 H 9.214054 8.125709 6.674538 6.410256 6.574656 27 H 8.177120 6.916848 5.598299 4.989427 5.892823 28 H 5.912101 4.610849 3.469538 2.831576 4.236774 29 C 1.504946 2.590178 3.352932 4.283028 3.329197 30 H 2.148985 3.297830 4.119349 5.109315 4.214066 31 H 2.156069 3.287598 4.090782 4.896524 3.863301 32 H 2.184121 2.820268 3.056423 4.057369 2.643748 33 H 1.091377 2.065251 3.530061 4.116755 4.275120 34 H 2.055497 1.091442 2.175485 2.293104 3.502118 6 7 8 9 10 6 H 0.000000 7 H 1.773304 0.000000 8 H 1.767070 1.758922 0.000000 9 Si 3.870724 3.133592 3.055634 0.000000 10 C 4.537382 4.021985 3.124726 1.891802 0.000000 11 H 5.589689 4.902280 4.139243 2.506090 1.096421 12 H 4.671675 4.563244 3.404796 2.489412 1.096023 13 H 4.261936 3.698405 2.605332 2.525098 1.095982 14 C 5.307092 4.797319 4.803801 1.894860 3.090253 15 H 6.228882 5.542601 5.522787 2.501639 3.301597 16 H 5.477952 4.944313 5.281703 2.519549 4.056168 17 H 5.468858 5.298851 5.035472 2.506820 3.297856 18 C 4.546778 3.110559 3.753049 1.896018 3.106306 19 C 5.034841 3.574705 4.681250 2.879187 4.422525 20 C 6.009387 4.390489 5.663824 4.193594 5.547711 21 C 6.512992 4.770400 5.880761 4.727077 5.679983 22 C 6.153477 4.435563 5.181761 4.210242 4.739158 23 C 5.203579 3.628272 4.085585 2.902256 3.356552 24 H 5.285954 3.885487 3.876659 3.032033 2.825133 25 H 6.850633 5.153445 5.739709 5.057761 5.266807 26 H 7.418352 5.660548 6.834895 5.814110 6.723347 27 H 6.618911 5.084369 6.501303 5.033205 6.524430 28 H 4.986606 3.797952 4.941144 2.993657 4.781488 29 C 3.224357 4.410614 2.991117 4.383604 4.022494 30 H 4.253847 5.266394 3.714345 4.769330 4.023943 31 H 3.448092 4.918087 3.602274 5.362175 5.091258 32 H 2.682306 3.653877 2.056526 4.000940 3.549450 33 H 4.152421 5.316175 4.415258 4.584500 4.768858 34 H 3.658569 4.261470 4.075315 3.212191 4.262876 11 12 13 14 15 11 H 0.000000 12 H 1.769777 0.000000 13 H 1.769606 1.768260 0.000000 14 C 3.284896 3.299339 4.061086 0.000000 15 H 3.121030 3.615359 4.310352 1.096320 0.000000 16 H 4.303030 4.307175 4.941622 1.096691 1.767320 17 H 3.570853 3.132643 4.319988 1.095862 1.772440 18 C 3.341474 4.052493 3.336941 3.083812 3.287745 19 C 4.654983 5.281639 4.710057 3.533225 3.771778 20 C 5.661567 6.493879 5.697723 4.842744 4.921822 21 C 5.663394 6.725999 5.641878 5.627774 5.566889 22 C 4.653249 5.826093 4.567747 5.368011 5.259554 23 C 3.362336 4.437293 3.259172 4.221552 4.201277 24 H 2.740566 3.910291 2.529729 4.473972 4.410203 25 H 5.078395 6.359209 4.949366 6.273811 6.088936 26 H 6.660305 7.782162 6.635998 6.666259 6.557113 27 H 6.658236 7.423470 6.721331 5.459053 5.562956 28 H 5.109122 5.478848 5.210513 3.231797 3.647732 29 C 5.033426 3.386551 3.951632 5.357959 6.180425 30 H 4.902234 3.185125 4.003248 5.596408 6.293226 31 H 6.112371 4.479949 4.933314 6.336119 7.208055 32 H 4.591881 3.159981 3.230119 5.313042 6.081852 33 H 5.670139 4.024180 5.162215 4.791454 5.715743 34 H 5.101137 3.955091 4.850790 3.149643 4.221828 16 17 18 19 20 16 H 0.000000 17 H 1.770070 0.000000 18 C 3.306981 4.044259 0.000000 19 C 3.300483 4.565331 1.408680 0.000000 20 C 4.563287 5.904640 2.447827 1.395069 0.000000 21 C 5.568958 6.687059 2.831220 2.417090 1.396553 22 C 5.581873 6.357534 2.446552 2.782443 2.412893 23 C 4.602467 5.134754 1.406694 2.403321 2.784456 24 H 5.072116 5.242759 2.163569 3.396944 3.871840 25 H 6.576553 7.226200 3.426272 3.869740 3.400176 26 H 6.555934 7.737178 3.918273 3.403405 2.158287 27 H 4.983084 6.505395 3.427998 2.154873 1.087315 28 H 2.696813 4.193097 2.167503 1.088861 2.140373 29 C 5.946428 4.943038 5.940411 6.859795 8.096043 30 H 6.320748 5.066869 6.416914 7.452118 8.706610 31 H 6.835636 5.902655 6.835313 7.674015 8.874282 32 H 5.931002 5.108065 5.332647 6.324834 7.472411 33 H 5.165539 4.082478 6.350727 7.000797 8.354659 34 H 3.178464 2.740837 4.767625 5.100623 6.455638 21 22 23 24 25 21 C 0.000000 22 C 1.395175 0.000000 23 C 2.418461 1.396801 0.000000 24 H 3.394684 2.142924 1.087573 0.000000 25 H 2.156101 1.087314 2.155695 2.460676 0.000000 26 H 1.087052 2.157509 3.405006 4.290709 2.487030 27 H 2.157535 3.400079 3.871754 4.959154 4.301314 28 H 3.393758 3.871072 3.398487 4.310808 4.958384 29 C 8.525489 7.823272 6.535058 6.185519 8.417897 30 H 9.064884 8.254525 6.918905 6.437623 8.785044 31 H 9.322546 8.663951 7.428815 7.105240 9.247239 32 H 7.773862 7.006467 5.767330 5.372923 7.535213 33 H 9.079094 8.608193 7.298606 7.166608 9.382655 34 H 7.378221 7.168721 5.972967 6.150441 8.090911 26 27 28 29 30 26 H 0.000000 27 H 2.487992 0.000000 28 H 4.289021 2.457560 0.000000 29 C 9.555321 8.865991 6.788489 0.000000 30 H 10.108103 9.531535 7.430102 1.098924 0.000000 31 H 10.324895 9.596446 7.559877 1.099059 1.758027 32 H 8.773825 8.295137 6.401663 1.090057 1.766940 33 H 10.141750 8.965033 6.613565 2.183279 2.513516 34 H 8.418630 6.938804 4.529281 3.505444 4.107296 31 32 33 34 31 H 0.000000 32 H 1.769697 0.000000 33 H 2.546238 3.106422 0.000000 34 H 4.117020 3.879199 2.274272 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1878087 0.3205869 0.3143326 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.7995069711 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001750 0.003824 -0.003296 Rot= 1.000000 -0.000566 0.000059 -0.000487 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) = -796.936505892 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 -0.000191274 -0.000125094 0.000116667 2 6 0.000022622 0.000063408 -0.000140717 3 6 0.000240878 -0.000125133 0.000119430 4 1 -0.000049061 0.000277806 0.000185653 5 6 -0.000126900 -0.000120822 -0.000121917 6 1 -0.000002905 0.000010430 0.000023149 7 1 0.000015431 0.000052012 0.000011560 8 1 -0.000136070 -0.000007656 0.000014651 9 14 0.000001546 0.000045631 -0.000062025 10 6 -0.000015994 -0.000053821 -0.000065778 11 1 -0.000009769 0.000010761 0.000016804 12 1 0.000015841 0.000000975 0.000037202 13 1 -0.000000162 -0.000003734 -0.000041208 14 6 0.000073091 -0.000084230 0.000022359 15 1 -0.000022211 0.000014944 -0.000006562 16 1 0.000003458 -0.000002549 0.000001115 17 1 -0.000030876 0.000012750 -0.000018455 18 6 0.000033209 -0.000041506 0.000059626 19 6 0.000014460 -0.000006127 0.000031135 20 6 -0.000021170 -0.000015565 -0.000022555 21 6 -0.000031594 -0.000009552 0.000024066 22 6 0.000040700 -0.000010249 0.000009720 23 6 -0.000008776 -0.000056136 -0.000080353 24 1 -0.000021709 0.000011279 0.000001559 25 1 -0.000000521 -0.000000232 0.000008660 26 1 0.000004953 -0.000001754 0.000010868 27 1 0.000000092 -0.000004624 0.000026903 28 1 -0.000015808 0.000017879 -0.000072892 29 6 0.000093115 0.000168606 0.000042005 30 1 -0.000003217 0.000016732 -0.000023866 31 1 0.000021674 0.000006745 -0.000037967 32 1 0.000100894 -0.000038747 0.000040427 33 1 0.000000933 0.000025884 -0.000027234 34 1 0.000005121 -0.000028312 -0.000082032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277806 RMS 0.000069034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508210 RMS 0.000076155 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= -1.72D-04 DEPred=-1.83D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 6.2473D-01 4.7492D-01 Trust test= 9.37D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00088 0.00110 0.00140 0.00207 Eigenvalues --- 0.00375 0.01045 0.01308 0.01888 0.01993 Eigenvalues --- 0.02072 0.02137 0.02151 0.02244 0.02326 Eigenvalues --- 0.02350 0.02457 0.02502 0.02799 0.02900 Eigenvalues --- 0.03194 0.03339 0.03710 0.04084 0.04862 Eigenvalues --- 0.05082 0.05185 0.05331 0.05430 0.05560 Eigenvalues --- 0.06918 0.06944 0.08390 0.09569 0.11770 Eigenvalues --- 0.12193 0.13021 0.13543 0.13798 0.14283 Eigenvalues --- 0.14719 0.14925 0.15191 0.15553 0.15891 Eigenvalues --- 0.15982 0.15995 0.16008 0.16026 0.16095 Eigenvalues --- 0.16190 0.16354 0.16512 0.16634 0.17359 Eigenvalues --- 0.18054 0.18695 0.19127 0.19792 0.20005 Eigenvalues --- 0.20354 0.21994 0.22012 0.23328 0.28427 Eigenvalues --- 0.29597 0.32720 0.33662 0.33784 0.33882 Eigenvalues --- 0.33951 0.34012 0.34074 0.34099 0.34116 Eigenvalues --- 0.34240 0.34310 0.34444 0.34521 0.34703 Eigenvalues --- 0.34794 0.34974 0.35096 0.35127 0.35132 Eigenvalues --- 0.35159 0.35184 0.41285 0.41402 0.43503 Eigenvalues --- 0.45210 0.45675 0.45953 0.46636 0.61861 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.05266071D-06 EMin= 4.81087979D-04 Quartic linear search produced a step of -0.03394. Iteration 1 RMS(Cart)= 0.00519461 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53774 -0.00007 0.00002 0.00011 0.00012 2.53787 R2 2.84394 -0.00018 0.00000 -0.00046 -0.00046 2.84348 R3 2.06240 0.00003 0.00001 0.00006 0.00007 2.06248 R4 2.85649 0.00005 -0.00003 0.00022 0.00018 2.85667 R5 2.06253 0.00001 0.00001 -0.00002 -0.00001 2.06252 R6 2.08148 0.00003 0.00004 0.00002 0.00005 2.08153 R7 2.91534 0.00000 -0.00005 -0.00018 -0.00023 2.91512 R8 3.64399 -0.00021 0.00000 -0.00061 -0.00061 3.64337 R9 2.07278 -0.00003 -0.00001 -0.00005 -0.00006 2.07273 R10 2.06999 0.00002 0.00000 0.00006 0.00006 2.07005 R11 2.06857 0.00012 0.00002 0.00024 0.00026 2.06882 R12 3.57499 0.00001 -0.00001 0.00000 0.00000 3.57498 R13 3.58077 -0.00006 0.00000 -0.00037 -0.00037 3.58040 R14 3.58295 -0.00001 -0.00001 -0.00002 -0.00004 3.58292 R15 2.07194 0.00002 0.00000 0.00008 0.00008 2.07201 R16 2.07118 -0.00004 0.00000 -0.00014 -0.00014 2.07105 R17 2.07111 -0.00001 0.00000 -0.00004 -0.00004 2.07106 R18 2.07174 0.00001 0.00000 -0.00001 -0.00001 2.07173 R19 2.07245 0.00000 0.00000 0.00003 0.00004 2.07248 R20 2.07088 0.00004 0.00001 0.00013 0.00014 2.07101 R21 2.66202 -0.00001 0.00000 0.00001 0.00001 2.66203 R22 2.65827 -0.00004 0.00000 -0.00015 -0.00016 2.65811 R23 2.63630 -0.00001 0.00000 0.00000 0.00000 2.63629 R24 2.05765 0.00007 0.00001 0.00021 0.00021 2.05786 R25 2.63910 0.00001 0.00000 0.00001 0.00002 2.63912 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R27 2.63650 -0.00001 0.00000 -0.00003 -0.00004 2.63646 R28 2.05423 0.00001 0.00000 0.00004 0.00004 2.05427 R29 2.63957 0.00004 0.00000 0.00012 0.00012 2.63970 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05522 0.00001 0.00000 0.00005 0.00005 2.05526 R32 2.07667 0.00001 0.00001 0.00009 0.00010 2.07677 R33 2.07692 0.00002 0.00001 0.00002 0.00003 2.07695 R34 2.05991 0.00010 -0.00002 -0.00002 -0.00003 2.05988 A1 2.28276 -0.00031 0.00017 -0.00019 -0.00002 2.28274 A2 2.01918 0.00015 -0.00009 0.00010 0.00002 2.01920 A3 1.98124 0.00017 -0.00008 0.00009 0.00000 1.98124 A4 2.31747 -0.00051 0.00016 -0.00098 -0.00081 2.31666 A5 2.00394 0.00019 -0.00010 0.00018 0.00008 2.00403 A6 1.96149 0.00032 -0.00009 0.00082 0.00073 1.96222 A7 1.84190 0.00008 0.00001 0.00175 0.00177 1.84368 A8 2.05447 -0.00023 0.00037 -0.00073 -0.00035 2.05411 A9 1.91436 0.00013 -0.00043 0.00046 0.00003 1.91439 A10 1.85563 0.00020 0.00104 0.00072 0.00176 1.85739 A11 1.81680 -0.00017 -0.00096 -0.00040 -0.00137 1.81543 A12 1.96001 0.00000 -0.00014 -0.00151 -0.00166 1.95835 A13 1.93862 0.00004 0.00008 0.00045 0.00053 1.93916 A14 1.91913 -0.00006 -0.00002 -0.00035 -0.00037 1.91876 A15 1.97681 -0.00009 -0.00011 -0.00079 -0.00090 1.97591 A16 1.88453 0.00002 -0.00002 0.00006 0.00004 1.88458 A17 1.87583 0.00002 0.00006 0.00036 0.00042 1.87625 A18 1.86513 0.00007 0.00002 0.00030 0.00032 1.86545 A19 1.92349 -0.00001 -0.00014 0.00010 -0.00004 1.92345 A20 1.91070 0.00001 0.00007 -0.00025 -0.00018 1.91052 A21 1.89688 -0.00007 -0.00004 -0.00167 -0.00171 1.89517 A22 1.90922 0.00001 0.00003 0.00092 0.00095 1.91017 A23 1.92309 0.00005 0.00007 0.00059 0.00066 1.92375 A24 1.90023 0.00002 0.00000 0.00030 0.00030 1.90053 A25 1.94062 0.00000 0.00007 0.00010 0.00017 1.94078 A26 1.91952 0.00002 -0.00006 0.00030 0.00024 1.91976 A27 1.96588 -0.00002 -0.00002 -0.00041 -0.00043 1.96545 A28 1.87884 -0.00001 0.00002 -0.00003 0.00000 1.87884 A29 1.87863 0.00002 0.00001 0.00015 0.00016 1.87879 A30 1.87704 -0.00001 -0.00003 -0.00011 -0.00013 1.87691 A31 1.93136 0.00003 -0.00001 0.00075 0.00074 1.93209 A32 1.95425 -0.00001 0.00000 -0.00029 -0.00029 1.95396 A33 1.93846 0.00000 0.00006 -0.00014 -0.00008 1.93838 A34 1.87435 0.00000 -0.00001 0.00002 0.00001 1.87436 A35 1.88329 -0.00002 -0.00004 -0.00019 -0.00023 1.88306 A36 1.87916 0.00000 0.00000 -0.00017 -0.00017 1.87899 A37 2.10297 -0.00010 -0.00001 -0.00085 -0.00086 2.10211 A38 2.13433 0.00006 0.00000 0.00066 0.00067 2.13499 A39 2.04587 0.00004 0.00001 0.00018 0.00019 2.04606 A40 2.12285 -0.00002 -0.00001 -0.00008 -0.00009 2.12276 A41 2.09222 -0.00003 -0.00001 -0.00020 -0.00020 2.09202 A42 2.06811 0.00005 0.00001 0.00028 0.00029 2.06840 A43 2.09364 0.00000 0.00000 -0.00002 -0.00002 2.09362 A44 2.09368 0.00002 0.00001 0.00013 0.00014 2.09382 A45 2.09586 -0.00002 -0.00001 -0.00011 -0.00012 2.09574 A46 2.08752 0.00001 0.00000 0.00004 0.00004 2.08756 A47 2.09745 -0.00001 0.00000 -0.00004 -0.00004 2.09741 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09822 A49 2.09517 0.00000 0.00000 0.00002 0.00002 2.09519 A50 2.09554 -0.00001 0.00000 -0.00010 -0.00011 2.09544 A51 2.09248 0.00001 0.00000 0.00008 0.00008 2.09256 A52 2.12132 -0.00003 0.00000 -0.00014 -0.00014 2.12118 A53 2.09045 0.00001 0.00000 -0.00003 -0.00004 2.09042 A54 2.07141 0.00002 0.00001 0.00017 0.00017 2.07159 A55 1.92449 0.00001 -0.00001 0.00044 0.00043 1.92492 A56 1.93419 -0.00004 -0.00008 -0.00084 -0.00092 1.93327 A57 1.98395 -0.00003 0.00007 0.00019 0.00026 1.98421 A58 1.85404 0.00002 -0.00001 -0.00005 -0.00007 1.85398 A59 1.87877 0.00005 0.00003 0.00047 0.00050 1.87926 A60 1.88287 0.00001 0.00000 -0.00021 -0.00021 1.88266 D1 -0.00176 -0.00006 -0.00047 -0.00165 -0.00212 -0.00388 D2 -3.11510 -0.00004 0.00058 -0.00277 -0.00218 -3.11729 D3 3.13617 -0.00004 -0.00059 -0.00093 -0.00152 3.13464 D4 0.02283 -0.00002 0.00046 -0.00205 -0.00159 0.02124 D5 2.14893 0.00001 -0.00058 -0.00992 -0.01050 2.13843 D6 -2.08644 0.00001 -0.00065 -0.01022 -0.01087 -2.09731 D7 0.03751 -0.00003 -0.00066 -0.01098 -0.01165 0.02586 D8 -0.98907 -0.00001 -0.00046 -0.01062 -0.01109 -1.00015 D9 1.05875 -0.00001 -0.00053 -0.01093 -0.01146 1.04729 D10 -3.10048 -0.00005 -0.00054 -0.01169 -0.01223 -3.11272 D11 2.61799 0.00012 0.00000 0.00000 0.00000 2.61799 D12 0.55173 -0.00005 -0.00158 -0.00179 -0.00337 0.54837 D13 -1.71766 0.00003 -0.00128 0.00060 -0.00068 -1.71835 D14 -0.55133 0.00011 -0.00103 0.00109 0.00006 -0.55128 D15 -2.61759 -0.00007 -0.00261 -0.00070 -0.00331 -2.62090 D16 1.39620 0.00001 -0.00231 0.00169 -0.00063 1.39557 D17 0.78132 0.00005 0.00096 0.00320 0.00415 0.78548 D18 2.86629 0.00006 0.00097 0.00334 0.00430 2.87059 D19 -1.33165 0.00005 0.00091 0.00296 0.00386 -1.32779 D20 -1.27762 -0.00007 -0.00010 0.00086 0.00077 -1.27686 D21 0.80734 -0.00005 -0.00009 0.00100 0.00092 0.80826 D22 2.89259 -0.00006 -0.00015 0.00062 0.00048 2.89307 D23 3.02941 0.00002 0.00053 0.00168 0.00221 3.03162 D24 -1.16881 0.00004 0.00054 0.00182 0.00236 -1.16645 D25 0.91644 0.00003 0.00048 0.00143 0.00192 0.91835 D26 1.23266 -0.00009 -0.00012 0.00175 0.00163 1.23429 D27 -0.86800 -0.00009 -0.00012 0.00071 0.00059 -0.86741 D28 -2.94151 -0.00008 -0.00014 0.00148 0.00134 -2.94017 D29 -3.08661 -0.00002 -0.00074 0.00373 0.00300 -3.08361 D30 1.09592 -0.00002 -0.00074 0.00270 0.00196 1.09788 D31 -0.97759 -0.00001 -0.00076 0.00347 0.00271 -0.97488 D32 -1.08664 0.00012 -0.00013 0.00365 0.00353 -1.08312 D33 3.09589 0.00011 -0.00013 0.00262 0.00249 3.09837 D34 1.02237 0.00013 -0.00015 0.00338 0.00324 1.02561 D35 -3.10648 -0.00003 0.00014 -0.00618 -0.00604 -3.11252 D36 -1.02709 -0.00003 0.00017 -0.00596 -0.00579 -1.03288 D37 1.06637 -0.00004 0.00009 -0.00616 -0.00607 1.06029 D38 -1.00493 -0.00002 0.00017 -0.00585 -0.00568 -1.01062 D39 1.07446 -0.00002 0.00020 -0.00563 -0.00543 1.06903 D40 -3.11527 -0.00003 0.00011 -0.00583 -0.00571 -3.12099 D41 1.08346 0.00003 0.00023 -0.00455 -0.00432 1.07915 D42 -3.12033 0.00003 0.00026 -0.00432 -0.00406 -3.12439 D43 -1.02688 0.00003 0.00017 -0.00452 -0.00435 -1.03122 D44 -3.11787 0.00001 0.00009 0.00043 0.00052 -3.11735 D45 -1.02743 0.00003 0.00007 0.00077 0.00085 -1.02659 D46 1.07401 0.00002 0.00011 0.00027 0.00038 1.07439 D47 1.05597 0.00002 0.00019 -0.00011 0.00008 1.05606 D48 -3.13677 0.00003 0.00017 0.00024 0.00041 -3.13636 D49 -1.03533 0.00002 0.00021 -0.00027 -0.00006 -1.03539 D50 -1.04644 -0.00005 0.00009 -0.00156 -0.00148 -1.04792 D51 1.04400 -0.00004 0.00007 -0.00122 -0.00115 1.04285 D52 -3.13774 -0.00005 0.00011 -0.00173 -0.00162 -3.13936 D53 1.14868 0.00000 0.00014 0.00235 0.00249 1.15117 D54 -1.98776 0.00001 0.00021 0.00354 0.00375 -1.98401 D55 -3.02525 -0.00003 0.00000 0.00178 0.00177 -3.02347 D56 0.12150 -0.00002 0.00006 0.00297 0.00304 0.12454 D57 -0.93141 0.00002 0.00008 0.00345 0.00353 -0.92788 D58 2.21534 0.00003 0.00015 0.00464 0.00479 2.22013 D59 -3.13534 0.00000 0.00005 0.00083 0.00088 -3.13446 D60 0.00968 0.00000 0.00005 0.00070 0.00074 0.01043 D61 0.00135 -0.00001 -0.00001 -0.00031 -0.00032 0.00103 D62 -3.13681 -0.00001 -0.00002 -0.00043 -0.00045 -3.13726 D63 3.13637 0.00001 -0.00005 -0.00065 -0.00071 3.13566 D64 -0.00763 -0.00001 -0.00008 -0.00163 -0.00170 -0.00933 D65 -0.00022 0.00001 0.00001 0.00051 0.00052 0.00030 D66 3.13896 -0.00001 -0.00001 -0.00047 -0.00048 3.13848 D67 -0.00131 0.00000 0.00000 -0.00020 -0.00019 -0.00151 D68 -3.14105 0.00001 0.00000 0.00009 0.00009 -3.14095 D69 3.13689 0.00000 0.00001 -0.00007 -0.00006 3.13683 D70 -0.00284 0.00001 0.00001 0.00022 0.00023 -0.00261 D71 0.00011 0.00001 0.00001 0.00051 0.00052 0.00063 D72 -3.14038 0.00001 0.00000 0.00030 0.00030 -3.14008 D73 3.13984 0.00000 0.00001 0.00022 0.00023 3.14007 D74 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00064 D75 0.00099 -0.00001 -0.00001 -0.00032 -0.00032 0.00066 D76 -3.14000 0.00000 0.00000 0.00016 0.00016 -3.13983 D77 3.14148 0.00000 0.00000 -0.00010 -0.00010 3.14138 D78 0.00050 0.00000 0.00001 0.00038 0.00038 0.00088 D79 -0.00093 -0.00001 -0.00001 -0.00020 -0.00021 -0.00114 D80 -3.14014 0.00001 0.00002 0.00076 0.00078 -3.13936 D81 3.14005 -0.00002 -0.00001 -0.00068 -0.00069 3.13936 D82 0.00085 0.00001 0.00001 0.00028 0.00029 0.00114 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.021903 0.001800 NO RMS Displacement 0.005194 0.001200 NO Predicted change in Energy=-3.228420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091967 0.217721 -0.044444 2 6 0 1.108604 0.913317 0.490526 3 6 0 2.001730 0.669486 1.685542 4 1 0 2.964500 1.144116 1.438360 5 6 0 2.319416 -0.793798 2.056393 6 1 0 2.577318 -1.379869 1.165852 7 1 0 3.172510 -0.828426 2.742673 8 1 0 1.488614 -1.302413 2.556002 9 14 0 1.356822 1.680260 3.195368 10 6 0 -0.262197 0.939087 3.834388 11 1 0 -0.659198 1.519574 4.675611 12 1 0 -1.017063 0.946548 3.039888 13 1 0 -0.147176 -0.097550 4.170959 14 6 0 1.064772 3.478012 2.673310 15 1 0 0.720560 4.077597 3.524145 16 1 0 1.978883 3.947311 2.289991 17 1 0 0.303837 3.541160 1.887142 18 6 0 2.676799 1.642790 4.555908 19 6 0 3.922464 2.270538 4.359306 20 6 0 4.914356 2.251021 5.340113 21 6 0 4.682713 1.599137 6.553279 22 6 0 3.457307 0.970016 6.774749 23 6 0 2.470457 0.993285 5.786406 24 1 0 1.522586 0.497605 5.983161 25 1 0 3.268512 0.461731 7.717221 26 1 0 5.452621 1.582944 7.320551 27 1 0 5.866074 2.745015 5.159980 28 1 0 4.126522 2.789485 3.423935 29 6 0 -0.529739 -1.088931 0.368206 30 1 0 -1.603898 -0.956459 0.558955 31 1 0 -0.450368 -1.830453 -0.439138 32 1 0 -0.085334 -1.521580 1.264591 33 1 0 -0.373873 0.662634 -0.925485 34 1 0 1.333489 1.855733 -0.011984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342981 0.000000 3 C 2.616131 1.511686 0.000000 4 H 3.362791 2.096666 1.101498 0.000000 5 C 3.224626 2.613857 1.542613 2.133919 0.000000 6 H 3.192817 2.805689 2.191172 2.568009 1.096839 7 H 4.283945 3.516467 2.175314 2.373905 1.095421 8 H 3.320203 3.052877 2.215711 3.068040 1.094774 9 Si 3.772965 2.822408 1.927989 2.441137 2.888739 10 C 3.961205 3.614025 3.132985 4.024247 3.581743 11 H 4.953584 4.583406 4.091907 4.873597 4.591746 12 H 3.357714 3.319460 3.320261 4.296134 3.889493 13 H 4.233936 4.018013 3.373935 4.323350 3.322683 14 C 4.354543 3.368105 3.121121 3.252866 4.494783 15 H 5.294205 4.400692 4.078857 4.241589 5.333022 16 H 4.787471 3.633260 3.333169 3.091054 4.759059 17 H 3.849827 3.082815 3.342154 3.609203 4.783624 18 C 5.465842 4.417998 3.105163 3.170261 3.508882 19 C 6.187066 4.972657 3.660819 3.273904 4.154916 20 C 7.508875 6.308066 4.933611 4.500094 5.175659 21 C 8.155563 7.071179 5.634428 5.414951 5.615451 22 C 7.641522 6.709030 5.301797 5.361923 5.164176 23 C 6.344882 5.468765 4.140246 4.378622 4.138777 24 H 6.201374 5.523879 4.327661 4.811685 4.209770 25 H 8.390080 7.556075 6.166770 6.323146 5.875552 26 H 9.211059 8.122077 6.670560 6.401835 6.570939 27 H 8.173956 6.913208 5.595774 4.983218 5.893575 28 H 5.909421 4.607898 3.468593 2.828434 4.239778 29 C 1.504705 2.590005 3.351976 4.282690 3.324871 30 H 2.149127 3.295210 4.112597 5.104511 4.202519 31 H 2.155209 3.289824 4.095943 4.902487 3.869629 32 H 2.184073 2.820175 3.055128 4.054333 2.634281 33 H 1.091415 2.065349 3.530014 4.118776 4.273943 34 H 2.055606 1.091438 2.176080 2.295668 3.502891 6 7 8 9 10 6 H 0.000000 7 H 1.773331 0.000000 8 H 1.767426 1.759265 0.000000 9 Si 3.869487 3.129722 3.053276 0.000000 10 C 4.534478 4.014120 3.118322 1.891800 0.000000 11 H 5.585715 4.891967 4.131518 2.506248 1.096462 12 H 4.673735 4.559757 3.401527 2.489546 1.095951 13 H 4.254160 3.687071 2.595301 2.524757 1.095960 14 C 5.306528 4.795079 4.800611 1.894664 3.091131 15 H 6.228405 5.540020 5.520119 2.502029 3.303378 16 H 5.477285 4.943412 5.279273 2.519163 4.056724 17 H 5.468592 5.296650 5.031030 2.506628 3.298931 18 C 4.542999 3.104909 3.753082 1.895999 3.107006 19 C 5.033193 3.574844 4.684176 2.878489 4.422634 20 C 6.005793 4.389045 5.666910 4.193059 5.548430 21 C 6.506268 4.763874 5.882132 4.726912 5.681564 22 C 6.144596 4.424155 5.180493 4.210517 4.741455 23 C 5.195459 3.616051 4.082861 2.902688 3.358677 24 H 5.276726 3.870578 3.871258 3.032811 2.828000 25 H 6.840298 5.140025 5.737458 5.058313 5.269741 26 H 7.411204 5.654254 6.836634 5.813963 6.725104 27 H 6.616920 5.086073 6.505730 5.032569 6.524896 28 H 4.988234 3.803095 4.945249 2.992299 4.780512 29 C 3.220977 4.405974 2.984255 4.384105 4.024780 30 H 4.246195 5.253483 3.697500 4.761179 4.015186 31 H 3.456285 4.924756 3.606847 5.366626 5.095958 32 H 2.668248 3.644000 2.047704 4.007430 3.562306 33 H 4.153918 5.315587 4.410331 4.583917 4.769202 34 H 3.661083 4.263196 4.073389 3.212233 4.263922 11 12 13 14 15 11 H 0.000000 12 H 1.769750 0.000000 13 H 1.769726 1.768096 0.000000 14 C 3.288884 3.297989 4.061578 0.000000 15 H 3.126194 3.613490 4.313141 1.096314 0.000000 16 H 4.306339 4.306114 4.941565 1.096710 1.767339 17 H 3.576284 3.131392 4.319658 1.095933 1.772344 18 C 3.340417 4.053108 3.339432 3.083966 3.289330 19 C 4.653561 5.281358 4.712249 3.530861 3.770298 20 C 5.660484 6.494183 5.701036 4.841140 4.921589 21 C 5.662860 6.727349 5.646417 5.627950 5.569297 22 C 4.653387 5.828355 4.572933 5.369923 5.264340 23 C 3.362378 4.439407 3.263678 4.223882 4.206298 24 H 2.741221 3.913339 2.535033 4.477447 4.416599 25 H 5.079108 6.362283 4.955370 6.276581 6.094952 26 H 6.659884 7.783693 6.640912 6.666434 6.559602 27 H 6.656988 7.423399 6.724397 5.456492 5.561299 28 H 5.107101 5.477260 5.211287 3.226735 3.642780 29 C 5.037340 3.393898 3.948433 5.358446 6.181926 30 H 4.895922 3.181327 3.988275 5.590781 6.287859 31 H 6.117757 4.487371 4.934356 6.337412 7.209975 32 H 4.605757 3.179851 3.237076 5.320071 6.091456 33 H 5.673449 4.027218 5.157811 4.790343 5.714802 34 H 5.104640 3.957984 4.848164 3.148778 4.220968 16 17 18 19 20 16 H 0.000000 17 H 1.770035 0.000000 18 C 3.306401 4.044388 0.000000 19 C 3.297141 4.562953 1.408688 0.000000 20 C 4.560443 5.902910 2.447771 1.395067 0.000000 21 C 5.567785 6.687214 2.831092 2.417079 1.396561 22 C 5.582390 6.359549 2.446441 2.782462 2.412912 23 C 4.603567 5.137136 1.406612 2.403396 2.784550 24 H 5.074267 5.246518 2.163494 3.397001 3.871961 25 H 6.577784 7.229247 3.426211 3.869759 3.400148 26 H 6.554664 7.737345 3.918165 3.403401 2.158284 27 H 4.979217 6.502599 3.428014 2.154954 1.087311 28 H 2.690491 4.188038 2.167480 1.088974 2.140646 29 C 5.945601 4.943658 5.939784 6.858355 8.094029 30 H 6.315042 5.062817 6.407503 7.442906 8.696840 31 H 6.836077 5.902087 6.840546 7.678857 8.879100 32 H 5.934745 5.115698 5.336233 6.326126 7.472569 33 H 5.163705 4.081185 6.349250 6.998063 8.351410 34 H 3.176527 2.739987 4.766075 5.097356 6.451651 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418517 1.396867 0.000000 24 H 3.394821 2.143112 1.087599 0.000000 25 H 2.156020 1.087314 2.155804 2.460998 0.000000 26 H 1.087073 2.157512 3.405084 4.290891 2.486925 27 H 2.157466 3.400038 3.871845 4.959271 4.301186 28 H 3.393975 3.871211 3.398552 4.310781 4.958521 29 C 8.523526 7.821739 6.534041 6.185213 8.416608 30 H 9.054527 8.243980 6.908554 6.427380 8.774532 31 H 9.327620 8.669067 7.433849 7.110438 9.252587 32 H 7.774533 7.008581 5.770912 5.378422 7.537788 33 H 9.076233 8.606162 7.297193 7.166113 9.381029 34 H 7.374674 7.166230 5.971418 6.149962 8.088768 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289277 2.458022 0.000000 29 C 9.553149 8.863784 6.786778 0.000000 30 H 10.097633 9.522122 7.421449 1.098977 0.000000 31 H 10.330021 9.601170 7.564064 1.099072 1.758035 32 H 8.773920 8.294404 6.402169 1.090040 1.767292 33 H 10.138644 8.961368 6.610181 2.183096 2.517536 34 H 8.414733 6.934289 4.525314 3.505311 4.106414 31 32 33 34 31 H 0.000000 32 H 1.769560 0.000000 33 H 2.541233 3.106521 0.000000 34 H 4.117350 3.879296 2.274435 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875314 0.3208319 0.3144327 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.9339575645 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000187 0.000019 0.000009 Rot= 1.000000 -0.000018 -0.000028 -0.000058 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) = -796.936508785 A.U. after 9 cycles NFock= 9 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 -0.000057960 0.000014595 0.000061312 2 6 0.000110132 -0.000026629 -0.000110230 3 6 0.000016153 -0.000106647 0.000070095 4 1 -0.000054763 0.000135878 0.000043426 5 6 0.000003814 -0.000056563 -0.000040535 6 1 -0.000018664 -0.000001188 0.000011219 7 1 0.000002893 0.000003490 -0.000002475 8 1 0.000031506 -0.000001009 -0.000010197 9 14 0.000006552 0.000033085 -0.000016787 10 6 0.000006831 0.000006790 0.000002886 11 1 -0.000005577 -0.000009408 -0.000002363 12 1 -0.000005119 0.000002904 -0.000011798 13 1 -0.000004297 -0.000001078 -0.000001352 14 6 0.000004754 -0.000004103 -0.000010170 15 1 -0.000009754 0.000004186 0.000011468 16 1 -0.000006516 -0.000000170 0.000010033 17 1 0.000001934 -0.000003296 0.000008830 18 6 0.000012748 -0.000006271 -0.000003408 19 6 0.000031623 -0.000001290 0.000003215 20 6 -0.000021430 0.000010073 -0.000021058 21 6 -0.000008098 -0.000033413 0.000010273 22 6 -0.000011147 -0.000001714 0.000010250 23 6 -0.000014346 0.000006698 0.000006284 24 1 -0.000000368 -0.000013252 -0.000001842 25 1 -0.000006010 -0.000016208 0.000000080 26 1 -0.000007183 -0.000003200 0.000002218 27 1 -0.000001021 0.000000877 0.000014743 28 1 -0.000003168 -0.000007514 0.000015592 29 6 0.000007950 0.000044566 0.000000577 30 1 0.000000824 0.000001474 -0.000007356 31 1 0.000000621 0.000004488 -0.000015764 32 1 -0.000005943 0.000000659 -0.000004512 33 1 0.000010882 0.000016854 -0.000013261 34 1 -0.000007854 0.000006336 -0.000009393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135878 RMS 0.000029613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100750 RMS 0.000016708 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= -2.89D-06 DEPred=-3.23D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 7.9872D-01 1.0763D-01 Trust test= 8.96D-01 RLast= 3.59D-02 DXMaxT set to 4.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00048 0.00089 0.00110 0.00139 0.00213 Eigenvalues --- 0.00378 0.01066 0.01308 0.01908 0.01993 Eigenvalues --- 0.02072 0.02137 0.02152 0.02244 0.02331 Eigenvalues --- 0.02356 0.02463 0.02513 0.02892 0.02914 Eigenvalues --- 0.03227 0.03305 0.03715 0.04086 0.04907 Eigenvalues --- 0.05052 0.05187 0.05351 0.05430 0.05561 Eigenvalues --- 0.06924 0.06934 0.08349 0.09571 0.11699 Eigenvalues --- 0.12099 0.13073 0.13589 0.13794 0.14326 Eigenvalues --- 0.14706 0.14910 0.15204 0.15535 0.15893 Eigenvalues --- 0.15975 0.15995 0.16008 0.16025 0.16122 Eigenvalues --- 0.16199 0.16354 0.16573 0.16658 0.17274 Eigenvalues --- 0.18133 0.18683 0.19141 0.19792 0.19992 Eigenvalues --- 0.20362 0.22002 0.22015 0.23293 0.28551 Eigenvalues --- 0.29325 0.32580 0.33656 0.33785 0.33886 Eigenvalues --- 0.33953 0.34007 0.34073 0.34100 0.34105 Eigenvalues --- 0.34238 0.34317 0.34444 0.34528 0.34701 Eigenvalues --- 0.34807 0.34948 0.35115 0.35127 0.35139 Eigenvalues --- 0.35159 0.35190 0.41289 0.41399 0.43495 Eigenvalues --- 0.45052 0.45675 0.45960 0.46671 0.61817 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.56013179D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90752 0.09248 Iteration 1 RMS(Cart)= 0.00106254 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53787 0.00000 -0.00001 0.00000 -0.00002 2.53785 R2 2.84348 -0.00002 0.00004 -0.00011 -0.00007 2.84341 R3 2.06248 0.00001 -0.00001 0.00004 0.00003 2.06251 R4 2.85667 0.00003 -0.00002 0.00019 0.00017 2.85685 R5 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06251 R6 2.08153 0.00000 0.00000 0.00002 0.00001 2.08154 R7 2.91512 0.00006 0.00002 0.00018 0.00020 2.91531 R8 3.64337 -0.00001 0.00006 -0.00026 -0.00020 3.64317 R9 2.07273 -0.00001 0.00001 -0.00006 -0.00006 2.07267 R10 2.07005 0.00000 -0.00001 0.00001 0.00000 2.07005 R11 2.06882 -0.00002 -0.00002 -0.00001 -0.00004 2.06879 R12 3.57498 0.00000 0.00000 0.00001 0.00001 3.57499 R13 3.58040 -0.00001 0.00003 -0.00006 -0.00003 3.58037 R14 3.58292 0.00000 0.00000 -0.00002 -0.00002 3.58290 R15 2.07201 0.00000 -0.00001 0.00000 -0.00001 2.07201 R16 2.07105 0.00001 0.00001 0.00001 0.00002 2.07107 R17 2.07106 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07173 0.00001 0.00000 0.00003 0.00003 2.07176 R19 2.07248 -0.00001 0.00000 -0.00003 -0.00003 2.07245 R20 2.07101 0.00000 -0.00001 0.00001 0.00000 2.07101 R21 2.66203 0.00001 0.00000 0.00002 0.00002 2.66205 R22 2.65811 0.00000 0.00001 -0.00002 0.00000 2.65811 R23 2.63629 -0.00002 0.00000 -0.00005 -0.00005 2.63624 R24 2.05786 -0.00001 -0.00002 0.00001 -0.00001 2.05785 R25 2.63912 0.00002 0.00000 0.00004 0.00004 2.63916 R26 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63646 0.00000 0.00000 -0.00001 -0.00001 2.63645 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63970 -0.00001 -0.00001 0.00001 0.00000 2.63969 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07677 0.00000 -0.00001 0.00001 0.00000 2.07676 R33 2.07695 0.00001 0.00000 0.00002 0.00002 2.07697 R34 2.05988 0.00000 0.00000 0.00002 0.00003 2.05990 A1 2.28274 0.00003 0.00000 -0.00002 -0.00002 2.28272 A2 2.01920 -0.00002 0.00000 -0.00005 -0.00005 2.01915 A3 1.98124 0.00000 0.00000 0.00007 0.00007 1.98131 A4 2.31666 0.00001 0.00008 -0.00022 -0.00015 2.31651 A5 2.00403 -0.00002 -0.00001 -0.00001 -0.00002 2.00400 A6 1.96222 0.00001 -0.00007 0.00026 0.00019 1.96241 A7 1.84368 -0.00001 -0.00016 -0.00025 -0.00042 1.84326 A8 2.05411 -0.00001 0.00003 -0.00029 -0.00026 2.05385 A9 1.91439 -0.00004 0.00000 0.00014 0.00014 1.91453 A10 1.85739 0.00003 -0.00016 0.00023 0.00007 1.85745 A11 1.81543 -0.00005 0.00013 -0.00036 -0.00023 1.81520 A12 1.95835 0.00006 0.00015 0.00047 0.00062 1.95897 A13 1.93916 0.00001 -0.00005 0.00007 0.00002 1.93917 A14 1.91876 -0.00001 0.00003 -0.00010 -0.00006 1.91869 A15 1.97591 0.00002 0.00008 0.00008 0.00016 1.97607 A16 1.88458 0.00000 0.00000 0.00010 0.00009 1.88467 A17 1.87625 -0.00002 -0.00004 -0.00008 -0.00011 1.87613 A18 1.86545 -0.00001 -0.00003 -0.00007 -0.00010 1.86535 A19 1.92345 0.00000 0.00000 0.00008 0.00009 1.92354 A20 1.91052 0.00000 0.00002 -0.00009 -0.00008 1.91045 A21 1.89517 -0.00001 0.00016 -0.00022 -0.00006 1.89511 A22 1.91017 -0.00001 -0.00009 -0.00016 -0.00024 1.90993 A23 1.92375 0.00000 -0.00006 0.00013 0.00007 1.92382 A24 1.90053 0.00001 -0.00003 0.00025 0.00023 1.90075 A25 1.94078 0.00001 -0.00002 0.00008 0.00007 1.94085 A26 1.91976 -0.00001 -0.00002 -0.00009 -0.00011 1.91965 A27 1.96545 0.00000 0.00004 0.00006 0.00010 1.96555 A28 1.87884 0.00000 0.00000 -0.00003 -0.00003 1.87881 A29 1.87879 -0.00001 -0.00002 0.00000 -0.00001 1.87878 A30 1.87691 0.00000 0.00001 -0.00003 -0.00001 1.87690 A31 1.93209 0.00000 -0.00007 0.00006 -0.00001 1.93209 A32 1.95396 0.00000 0.00003 0.00014 0.00016 1.95412 A33 1.93838 -0.00001 0.00001 -0.00017 -0.00016 1.93821 A34 1.87436 0.00000 0.00000 0.00004 0.00004 1.87440 A35 1.88306 0.00000 0.00002 -0.00008 -0.00006 1.88300 A36 1.87899 0.00000 0.00002 0.00002 0.00003 1.87903 A37 2.10211 0.00002 0.00008 -0.00003 0.00005 2.10216 A38 2.13499 -0.00003 -0.00006 -0.00003 -0.00010 2.13490 A39 2.04606 0.00001 -0.00002 0.00007 0.00005 2.04611 A40 2.12276 -0.00001 0.00001 -0.00005 -0.00004 2.12272 A41 2.09202 0.00000 0.00002 -0.00002 0.00000 2.09201 A42 2.06840 0.00001 -0.00003 0.00007 0.00005 2.06845 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09382 0.00000 -0.00001 0.00005 0.00004 2.09386 A45 2.09574 0.00000 0.00001 -0.00005 -0.00004 2.09570 A46 2.08756 0.00001 0.00000 0.00004 0.00004 2.08760 A47 2.09741 -0.00001 0.00000 -0.00006 -0.00005 2.09736 A48 2.09822 0.00000 0.00000 0.00001 0.00001 2.09823 A49 2.09519 -0.00001 0.00000 -0.00004 -0.00004 2.09515 A50 2.09544 0.00001 0.00001 0.00002 0.00003 2.09547 A51 2.09256 0.00000 -0.00001 0.00002 0.00001 2.09257 A52 2.12118 0.00000 0.00001 -0.00002 -0.00001 2.12117 A53 2.09042 0.00000 0.00000 0.00001 0.00002 2.09043 A54 2.07159 0.00000 -0.00002 0.00001 -0.00001 2.07158 A55 1.92492 0.00000 -0.00004 -0.00010 -0.00014 1.92478 A56 1.93327 0.00000 0.00008 0.00007 0.00016 1.93343 A57 1.98421 0.00001 -0.00002 0.00007 0.00004 1.98425 A58 1.85398 0.00000 0.00001 -0.00004 -0.00004 1.85394 A59 1.87926 -0.00001 -0.00005 -0.00003 -0.00008 1.87919 A60 1.88266 0.00000 0.00002 0.00003 0.00005 1.88271 D1 -0.00388 0.00000 0.00020 0.00171 0.00190 -0.00198 D2 -3.11729 0.00004 0.00020 0.00059 0.00080 -3.11649 D3 3.13464 -0.00001 0.00014 0.00088 0.00102 3.13567 D4 0.02124 0.00003 0.00015 -0.00023 -0.00009 0.02115 D5 2.13843 0.00000 0.00097 -0.00066 0.00032 2.13874 D6 -2.09731 -0.00001 0.00101 -0.00073 0.00028 -2.09704 D7 0.02586 0.00000 0.00108 -0.00058 0.00049 0.02635 D8 -1.00015 0.00001 0.00103 0.00016 0.00118 -0.99897 D9 1.04729 0.00000 0.00106 0.00009 0.00115 1.04844 D10 -3.11272 0.00001 0.00113 0.00023 0.00136 -3.11136 D11 2.61799 0.00010 0.00000 0.00000 0.00000 2.61799 D12 0.54837 0.00006 0.00031 0.00008 0.00039 0.54876 D13 -1.71835 0.00002 0.00006 -0.00047 -0.00041 -1.71875 D14 -0.55128 0.00006 -0.00001 0.00109 0.00109 -0.55019 D15 -2.62090 0.00003 0.00031 0.00117 0.00147 -2.61943 D16 1.39557 -0.00002 0.00006 0.00062 0.00068 1.39625 D17 0.78548 0.00000 -0.00038 -0.00181 -0.00219 0.78328 D18 2.87059 0.00000 -0.00040 -0.00171 -0.00211 2.86848 D19 -1.32779 0.00000 -0.00036 -0.00182 -0.00217 -1.32996 D20 -1.27686 -0.00002 -0.00007 -0.00148 -0.00155 -1.27840 D21 0.80826 -0.00001 -0.00009 -0.00138 -0.00146 0.80680 D22 2.89307 -0.00002 -0.00004 -0.00148 -0.00153 2.89154 D23 3.03162 0.00000 -0.00020 -0.00141 -0.00162 3.03000 D24 -1.16645 0.00000 -0.00022 -0.00131 -0.00153 -1.16799 D25 0.91835 0.00000 -0.00018 -0.00142 -0.00160 0.91675 D26 1.23429 0.00001 -0.00015 -0.00022 -0.00037 1.23392 D27 -0.86741 0.00003 -0.00005 -0.00002 -0.00007 -0.86748 D28 -2.94017 0.00001 -0.00012 -0.00014 -0.00027 -2.94043 D29 -3.08361 -0.00003 -0.00028 -0.00062 -0.00090 -3.08451 D30 1.09788 -0.00002 -0.00018 -0.00042 -0.00060 1.09727 D31 -0.97488 -0.00003 -0.00025 -0.00055 -0.00080 -0.97568 D32 -1.08312 0.00001 -0.00033 -0.00034 -0.00066 -1.08378 D33 3.09837 0.00002 -0.00023 -0.00014 -0.00037 3.09800 D34 1.02561 0.00001 -0.00030 -0.00026 -0.00056 1.02505 D35 -3.11252 0.00000 0.00056 -0.00104 -0.00048 -3.11300 D36 -1.03288 0.00000 0.00054 -0.00108 -0.00055 -1.03342 D37 1.06029 0.00000 0.00056 -0.00114 -0.00057 1.05972 D38 -1.01062 0.00000 0.00053 -0.00120 -0.00067 -1.01129 D39 1.06903 0.00000 0.00050 -0.00124 -0.00074 1.06829 D40 -3.12099 0.00000 0.00053 -0.00130 -0.00077 -3.12176 D41 1.07915 0.00000 0.00040 -0.00090 -0.00050 1.07864 D42 -3.12439 0.00000 0.00038 -0.00095 -0.00057 -3.12496 D43 -1.03122 0.00000 0.00040 -0.00100 -0.00060 -1.03182 D44 -3.11735 -0.00001 -0.00005 -0.00072 -0.00077 -3.11812 D45 -1.02659 0.00000 -0.00008 -0.00054 -0.00062 -1.02721 D46 1.07439 0.00000 -0.00003 -0.00054 -0.00058 1.07381 D47 1.05606 0.00000 -0.00001 -0.00067 -0.00068 1.05538 D48 -3.13636 0.00000 -0.00004 -0.00049 -0.00053 -3.13689 D49 -1.03539 0.00000 0.00001 -0.00049 -0.00049 -1.03588 D50 -1.04792 0.00000 0.00014 -0.00089 -0.00076 -1.04867 D51 1.04285 0.00000 0.00011 -0.00071 -0.00061 1.04224 D52 -3.13936 0.00000 0.00015 -0.00071 -0.00056 -3.13993 D53 1.15117 0.00000 -0.00023 -0.00033 -0.00057 1.15060 D54 -1.98401 0.00000 -0.00035 -0.00024 -0.00059 -1.98460 D55 -3.02347 0.00000 -0.00016 -0.00029 -0.00045 -3.02393 D56 0.12454 0.00000 -0.00028 -0.00020 -0.00048 0.12406 D57 -0.92788 0.00000 -0.00033 -0.00024 -0.00057 -0.92845 D58 2.22013 -0.00001 -0.00044 -0.00015 -0.00059 2.21954 D59 -3.13446 0.00000 -0.00008 -0.00004 -0.00012 -3.13458 D60 0.01043 0.00000 -0.00007 0.00009 0.00002 0.01045 D61 0.00103 0.00000 0.00003 -0.00012 -0.00009 0.00094 D62 -3.13726 0.00000 0.00004 0.00000 0.00005 -3.13722 D63 3.13566 0.00000 0.00007 -0.00011 -0.00004 3.13562 D64 -0.00933 0.00000 0.00016 -0.00001 0.00015 -0.00919 D65 0.00030 0.00000 -0.00005 -0.00002 -0.00007 0.00023 D66 3.13848 0.00000 0.00004 0.00008 0.00012 3.13860 D67 -0.00151 0.00001 0.00002 0.00023 0.00024 -0.00126 D68 -3.14095 0.00000 -0.00001 0.00021 0.00020 -3.14075 D69 3.13683 0.00000 0.00001 0.00010 0.00011 3.13694 D70 -0.00261 0.00000 -0.00002 0.00009 0.00007 -0.00255 D71 0.00063 -0.00001 -0.00005 -0.00018 -0.00023 0.00040 D72 -3.14008 0.00000 -0.00003 0.00000 -0.00003 -3.14011 D73 3.14007 0.00000 -0.00002 -0.00017 -0.00019 3.13988 D74 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00063 D75 0.00066 0.00000 0.00003 0.00005 0.00008 0.00074 D76 -3.13983 0.00000 -0.00002 0.00001 0.00000 -3.13984 D77 3.14138 0.00000 0.00001 -0.00014 -0.00013 3.14125 D78 0.00088 -0.00001 -0.00004 -0.00017 -0.00021 0.00067 D79 -0.00114 0.00000 0.00002 0.00006 0.00008 -0.00106 D80 -3.13936 0.00000 -0.00007 -0.00004 -0.00011 -3.13947 D81 3.13936 0.00000 0.00006 0.00009 0.00015 3.13951 D82 0.00114 0.00000 -0.00003 -0.00001 -0.00003 0.00110 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004654 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-1.941437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092303 0.217227 -0.044555 2 6 0 1.108460 0.913457 0.490482 3 6 0 2.001712 0.669899 1.685578 4 1 0 2.964046 1.145294 1.438150 5 6 0 2.320473 -0.793484 2.055544 6 1 0 2.576755 -1.379324 1.164420 7 1 0 3.174868 -0.827982 2.740210 8 1 0 1.490871 -1.302528 2.556668 9 14 0 1.356760 1.680393 3.195437 10 6 0 -0.262357 0.939305 3.834316 11 1 0 -0.659129 1.519400 4.675912 12 1 0 -1.017296 0.947499 3.039874 13 1 0 -0.147680 -0.097579 4.170252 14 6 0 1.064390 3.478083 2.673397 15 1 0 0.719370 4.077439 3.524086 16 1 0 1.978445 3.947870 2.290589 17 1 0 0.303806 3.540874 1.886860 18 6 0 2.676757 1.642717 4.555937 19 6 0 3.922693 2.269911 4.359207 20 6 0 4.914463 2.250283 5.340096 21 6 0 4.682539 1.598604 6.553343 22 6 0 3.456878 0.970034 6.774933 23 6 0 2.470063 0.993572 5.786564 24 1 0 1.522016 0.498239 5.983342 25 1 0 3.267876 0.461919 7.717459 26 1 0 5.452405 1.582335 7.320648 27 1 0 5.866349 2.743981 5.160014 28 1 0 4.126961 2.788585 3.423737 29 6 0 -0.529869 -1.088799 0.369229 30 1 0 -1.604253 -0.955924 0.558412 31 1 0 -0.449589 -1.831616 -0.436850 32 1 0 -0.086708 -1.520074 1.266908 33 1 0 -0.373174 0.661480 -0.926141 34 1 0 1.333380 1.855556 -0.012597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342973 0.000000 3 C 2.616125 1.511778 0.000000 4 H 3.362533 2.096431 1.101503 0.000000 5 C 3.224390 2.613817 1.542717 2.134063 0.000000 6 H 3.191096 2.804804 2.191255 2.568778 1.096810 7 H 4.283641 3.516237 2.175360 2.373526 1.095422 8 H 3.321447 3.053842 2.215903 3.068088 1.094756 9 Si 3.773228 2.822520 1.927883 2.440851 2.889319 10 C 3.961416 3.614005 3.132995 4.024142 3.582959 11 H 4.954100 4.583597 4.091921 4.873444 4.592797 12 H 3.358305 3.319548 3.320480 4.296013 3.891096 13 H 4.233354 4.017560 3.373798 4.323419 3.323861 14 C 4.354927 3.368139 3.120938 3.252142 4.495083 15 H 5.294303 4.400560 4.078706 4.241129 5.333483 16 H 4.788331 3.633857 3.333417 3.090710 4.759482 17 H 3.849899 3.082314 3.341541 3.607911 4.783520 18 C 5.465889 4.418065 3.104999 3.170262 3.509128 19 C 6.186963 4.972616 3.660396 3.273582 4.154319 20 C 7.508728 6.308051 4.933278 4.500034 5.175092 21 C 8.155410 7.071191 5.634223 5.415156 5.615304 22 C 7.641498 6.709142 5.301804 5.362355 5.164692 23 C 6.344951 5.468900 4.140314 4.379012 4.139620 24 H 6.201499 5.524033 4.327858 4.812162 4.211137 25 H 8.390053 7.556200 6.166848 6.323689 5.876299 26 H 9.210887 8.122095 6.670371 6.402088 6.570756 27 H 8.173838 6.913237 5.595439 4.983115 5.892761 28 H 5.909263 4.607758 3.467955 2.827602 4.238699 29 C 1.504666 2.589953 3.351819 4.282663 3.324954 30 H 2.148989 3.295150 4.113002 5.104744 4.203720 31 H 2.155296 3.289816 4.095260 4.902094 3.868202 32 H 2.184077 2.820166 3.054957 4.054702 2.635223 33 H 1.091432 2.065321 3.530046 4.118371 4.273534 34 H 2.055581 1.091434 2.176292 2.295259 3.502710 6 7 8 9 10 6 H 0.000000 7 H 1.773367 0.000000 8 H 1.767313 1.759184 0.000000 9 Si 3.869791 3.131244 3.053495 0.000000 10 C 4.534858 4.016826 3.119617 1.891803 0.000000 11 H 5.586065 4.894556 4.132430 2.506299 1.096459 12 H 4.674253 4.562496 3.403970 2.489473 1.095964 13 H 4.254461 3.690235 2.596229 2.524834 1.095961 14 C 5.306473 4.795912 4.801016 1.894649 3.090855 15 H 6.228496 5.541398 5.520431 2.502021 3.302714 16 H 5.477703 4.943920 5.279698 2.519264 4.056569 17 H 5.467775 5.296990 5.031532 2.506487 3.298680 18 C 4.543690 3.106337 3.752049 1.895989 3.107076 19 C 5.033402 3.574540 4.682438 2.878525 4.422745 20 C 6.006263 4.388770 5.664884 4.193040 5.548469 21 C 6.507140 4.764596 5.880197 4.726841 5.681530 22 C 6.145889 4.426215 5.179139 4.210451 4.741401 23 C 5.196752 3.618713 4.082049 2.902604 3.358621 24 H 5.278231 3.874105 3.871153 3.032691 2.827869 25 H 6.841794 5.142519 5.736269 5.058234 5.269653 26 H 7.412148 5.654840 6.834596 5.813888 6.725066 27 H 6.617238 5.085119 6.503573 5.032611 6.524981 28 H 4.987897 3.801742 4.943479 2.992360 4.780641 29 C 3.219914 4.406206 2.985625 4.383519 4.023878 30 H 4.245861 5.255151 3.700399 4.761477 4.015485 31 H 3.453606 4.923178 3.606449 5.365688 5.094695 32 H 2.669147 3.645201 2.049283 4.005722 3.559632 33 H 4.151795 5.315000 4.411570 4.584567 4.769844 34 H 3.660027 4.262675 4.074239 3.212897 4.264344 11 12 13 14 15 11 H 0.000000 12 H 1.769738 0.000000 13 H 1.769716 1.768099 0.000000 14 C 3.288924 3.297207 4.061409 0.000000 15 H 3.125784 3.612062 4.312781 1.096330 0.000000 16 H 4.306277 4.305591 4.941578 1.096694 1.767363 17 H 3.576648 3.130550 4.319266 1.095933 1.772316 18 C 3.340320 4.053122 3.339884 3.084195 3.289978 19 C 4.653672 5.281373 4.712605 3.531506 3.771720 20 C 5.660412 6.494153 5.701428 4.841677 4.922926 21 C 5.662547 6.727296 5.646872 5.628270 5.570254 22 C 4.652871 5.828327 4.573510 5.370000 5.264782 23 C 3.361828 4.439380 3.264299 4.223804 4.206421 24 H 2.740354 3.913304 2.535780 4.477123 4.416205 25 H 5.078449 6.362255 4.955980 6.276556 6.095183 26 H 6.659538 7.783641 6.641390 6.666745 6.560569 27 H 6.657013 7.423402 6.724777 5.457195 5.562892 28 H 5.107389 5.477255 5.211504 3.227655 3.644570 29 C 5.036559 3.393589 3.946690 5.357916 6.180917 30 H 4.896355 3.182012 3.987951 5.590638 6.287224 31 H 6.116662 4.487025 4.931879 6.337087 7.209189 32 H 4.602975 3.177786 3.233669 5.318346 6.089069 33 H 5.674574 4.028148 5.157542 4.791295 5.715500 34 H 5.105409 3.958260 4.848144 3.149526 4.221599 16 17 18 19 20 16 H 0.000000 17 H 1.770044 0.000000 18 C 3.306535 4.044486 0.000000 19 C 3.297701 4.563353 1.408699 0.000000 20 C 4.560866 5.903272 2.447727 1.395039 0.000000 21 C 5.567967 6.687434 2.831031 2.417075 1.396583 22 C 5.582348 6.359586 2.446432 2.782516 2.412954 23 C 4.603413 5.137033 1.406611 2.403441 2.784556 24 H 5.073925 5.246221 2.163502 3.397041 3.871966 25 H 6.577645 7.229216 3.426212 3.869816 3.400199 26 H 6.554820 7.737571 3.918099 3.403368 2.158269 27 H 4.979834 6.503111 3.428000 2.154955 1.087315 28 H 2.691484 4.188608 2.167482 1.088968 2.140644 29 C 5.945696 4.942883 5.939036 6.857563 8.093190 30 H 6.315327 5.062278 6.407823 7.443063 8.697006 31 H 6.836426 5.901770 6.839076 7.677340 8.877390 32 H 5.933901 5.113711 5.334575 6.324682 7.471155 33 H 5.165057 4.081934 6.349652 6.998316 8.351594 34 H 3.177822 2.740120 4.766704 5.097932 6.452231 21 22 23 24 25 21 C 0.000000 22 C 1.395151 0.000000 23 C 2.418484 1.396865 0.000000 24 H 3.394791 2.143104 1.087597 0.000000 25 H 2.156035 1.087317 2.155810 2.460997 0.000000 26 H 1.087068 2.157510 3.405059 4.290875 2.486958 27 H 2.157467 3.400059 3.871855 4.959280 4.301209 28 H 3.393988 3.871259 3.398578 4.310800 4.958573 29 C 8.522593 7.820868 6.533252 6.184431 8.415704 30 H 9.054754 8.244361 6.908991 6.427909 8.774957 31 H 9.325661 8.667153 7.432156 7.108750 9.250547 32 H 7.772918 7.006852 5.769123 5.376461 7.535990 33 H 9.076404 8.606453 7.297581 7.166544 9.381305 34 H 7.375260 7.166865 5.972046 6.150543 8.089392 26 27 28 29 30 26 H 0.000000 27 H 2.487793 0.000000 28 H 4.289261 2.458072 0.000000 29 C 9.552214 8.863037 6.786029 0.000000 30 H 10.097872 9.522286 7.421472 1.098976 0.000000 31 H 10.327990 9.599586 7.562751 1.099084 1.758019 32 H 8.772371 8.293210 6.400895 1.090054 1.767251 33 H 10.138781 8.961570 6.610388 2.183120 2.517032 34 H 8.415314 6.934913 4.525819 3.505241 4.106112 31 32 33 34 31 H 0.000000 32 H 1.769614 0.000000 33 H 2.541804 3.106558 0.000000 34 H 4.117548 3.879260 2.274358 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1873186 0.3208403 0.3144635 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.9294426476 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000008 0.000099 -0.000021 Rot= 1.000000 -0.000006 0.000006 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) = -796.936508993 A.U. after 7 cycles NFock= 7 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 -0.000092544 0.000068838 0.000080512 2 6 0.000144151 -0.000075815 -0.000124960 3 6 0.000003882 -0.000101641 -0.000004398 4 1 -0.000041913 0.000113895 0.000056674 5 6 0.000000347 -0.000001454 -0.000012440 6 1 -0.000002113 0.000004659 -0.000004135 7 1 0.000002718 0.000001183 -0.000003717 8 1 -0.000000051 0.000003946 -0.000008082 9 14 -0.000004726 0.000008602 0.000002105 10 6 0.000000448 -0.000000242 -0.000001895 11 1 -0.000004730 -0.000006184 -0.000000960 12 1 -0.000001349 0.000000640 -0.000005743 13 1 -0.000000128 -0.000001460 -0.000001865 14 6 -0.000004295 0.000000522 -0.000000572 15 1 -0.000000751 -0.000001019 0.000006271 16 1 0.000000775 0.000001414 0.000007789 17 1 0.000002451 -0.000000027 0.000005199 18 6 0.000003558 -0.000003948 -0.000002283 19 6 0.000003434 0.000003256 0.000007980 20 6 -0.000005465 -0.000005721 0.000000159 21 6 -0.000006881 -0.000008012 0.000010399 22 6 -0.000004081 -0.000006776 0.000004273 23 6 -0.000006300 -0.000002220 -0.000002216 24 1 -0.000004437 -0.000007542 -0.000002705 25 1 -0.000004857 -0.000011970 -0.000000532 26 1 -0.000004479 -0.000007894 0.000004883 27 1 -0.000001925 -0.000004397 0.000011155 28 1 -0.000001407 -0.000004793 0.000011460 29 6 0.000008226 0.000017796 -0.000007422 30 1 0.000000680 0.000001393 -0.000007343 31 1 0.000004755 0.000006487 -0.000009931 32 1 0.000007906 0.000002378 -0.000003729 33 1 0.000007673 0.000008181 -0.000003224 34 1 0.000001431 0.000007924 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144151 RMS 0.000030201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101273 RMS 0.000013218 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= -2.08D-07 DEPred=-1.94D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.49D-03 DXMaxT set to 4.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00048 0.00089 0.00111 0.00140 0.00206 Eigenvalues --- 0.00357 0.01083 0.01311 0.01932 0.01992 Eigenvalues --- 0.02072 0.02137 0.02148 0.02244 0.02336 Eigenvalues --- 0.02363 0.02471 0.02572 0.02855 0.02925 Eigenvalues --- 0.03222 0.03307 0.03698 0.04085 0.04859 Eigenvalues --- 0.05090 0.05187 0.05315 0.05431 0.05560 Eigenvalues --- 0.06931 0.06934 0.08381 0.09554 0.11762 Eigenvalues --- 0.12044 0.12999 0.13559 0.13798 0.14141 Eigenvalues --- 0.14633 0.14960 0.15138 0.15522 0.15892 Eigenvalues --- 0.15971 0.15995 0.16008 0.16023 0.16121 Eigenvalues --- 0.16211 0.16354 0.16536 0.16680 0.17345 Eigenvalues --- 0.17797 0.18685 0.19056 0.19790 0.19992 Eigenvalues --- 0.20338 0.21974 0.22018 0.23295 0.28292 Eigenvalues --- 0.29488 0.32526 0.33650 0.33791 0.33885 Eigenvalues --- 0.33949 0.34003 0.34070 0.34082 0.34101 Eigenvalues --- 0.34236 0.34320 0.34452 0.34525 0.34703 Eigenvalues --- 0.34809 0.34964 0.35098 0.35127 0.35133 Eigenvalues --- 0.35160 0.35177 0.41286 0.41398 0.43468 Eigenvalues --- 0.45225 0.45729 0.46006 0.46792 0.61890 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.38633859D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07974 -0.07663 -0.00311 Iteration 1 RMS(Cart)= 0.00071596 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 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 2.53785 0.00000 0.00000 0.00001 0.00000 2.53785 R2 2.84341 -0.00001 -0.00001 -0.00002 -0.00003 2.84338 R3 2.06251 0.00000 0.00000 -0.00001 0.00000 2.06250 R4 2.85685 0.00000 0.00001 0.00002 0.00003 2.85688 R5 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R6 2.08154 0.00000 0.00000 -0.00001 -0.00001 2.08153 R7 2.91531 0.00000 0.00001 -0.00002 -0.00001 2.91530 R8 3.64317 0.00001 -0.00002 0.00004 0.00002 3.64319 R9 2.07267 0.00000 0.00000 -0.00001 -0.00001 2.07266 R10 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R11 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R12 3.57499 0.00000 0.00000 0.00001 0.00001 3.57500 R13 3.58037 0.00000 0.00000 -0.00001 -0.00001 3.58036 R14 3.58290 0.00000 0.00000 0.00001 0.00000 3.58290 R15 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R16 2.07107 0.00000 0.00000 0.00000 0.00000 2.07108 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65811 0.00000 0.00000 0.00001 0.00001 2.65812 R23 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R24 2.05785 -0.00001 0.00000 -0.00002 -0.00002 2.05784 R25 2.63916 0.00000 0.00000 0.00000 0.00001 2.63917 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 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 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 2.07676 0.00000 0.00000 0.00001 0.00001 2.07677 R33 2.07697 0.00000 0.00000 0.00001 0.00001 2.07697 R34 2.05990 0.00001 0.00000 0.00000 0.00000 2.05991 A1 2.28272 -0.00002 0.00000 -0.00004 -0.00004 2.28268 A2 2.01915 0.00001 0.00000 0.00001 0.00000 2.01915 A3 1.98131 0.00001 0.00001 0.00003 0.00004 1.98135 A4 2.31651 -0.00003 -0.00001 -0.00008 -0.00010 2.31641 A5 2.00400 0.00001 0.00000 0.00002 0.00002 2.00402 A6 1.96241 0.00002 0.00002 0.00006 0.00008 1.96249 A7 1.84326 0.00001 -0.00003 0.00003 0.00000 1.84326 A8 2.05385 0.00000 -0.00002 -0.00004 -0.00006 2.05379 A9 1.91453 -0.00002 0.00001 -0.00012 -0.00011 1.91442 A10 1.85745 0.00003 0.00001 -0.00001 0.00001 1.85746 A11 1.81520 -0.00004 -0.00002 0.00007 0.00004 1.81524 A12 1.95897 0.00002 0.00004 0.00009 0.00014 1.95911 A13 1.93917 0.00000 0.00000 -0.00001 0.00000 1.93917 A14 1.91869 0.00000 -0.00001 0.00001 0.00000 1.91870 A15 1.97607 0.00000 0.00001 -0.00002 -0.00001 1.97606 A16 1.88467 0.00000 0.00001 0.00002 0.00002 1.88469 A17 1.87613 0.00000 -0.00001 -0.00001 -0.00001 1.87612 A18 1.86535 0.00000 -0.00001 0.00001 0.00000 1.86535 A19 1.92354 0.00000 0.00001 -0.00004 -0.00004 1.92350 A20 1.91045 0.00000 -0.00001 -0.00004 -0.00005 1.91040 A21 1.89511 0.00000 -0.00001 0.00011 0.00010 1.89521 A22 1.90993 0.00000 -0.00002 -0.00002 -0.00004 1.90989 A23 1.92382 0.00000 0.00001 -0.00007 -0.00006 1.92376 A24 1.90075 0.00000 0.00002 0.00006 0.00008 1.90083 A25 1.94085 0.00001 0.00001 0.00002 0.00003 1.94088 A26 1.91965 0.00000 -0.00001 0.00000 0.00000 1.91964 A27 1.96555 0.00000 0.00001 -0.00001 -0.00001 1.96554 A28 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A29 1.87878 0.00000 0.00000 -0.00002 -0.00002 1.87875 A30 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A31 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A32 1.95412 0.00000 0.00001 0.00004 0.00005 1.95418 A33 1.93821 0.00000 -0.00001 -0.00004 -0.00005 1.93816 A34 1.87440 0.00000 0.00000 0.00000 0.00001 1.87440 A35 1.88300 0.00000 -0.00001 -0.00001 -0.00002 1.88298 A36 1.87903 0.00000 0.00000 0.00000 0.00000 1.87903 A37 2.10216 0.00002 0.00000 0.00013 0.00013 2.10229 A38 2.13490 -0.00002 -0.00001 -0.00012 -0.00013 2.13477 A39 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A40 2.12272 0.00000 0.00000 0.00000 -0.00001 2.12271 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06845 0.00000 0.00000 0.00001 0.00001 2.06846 A43 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A44 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A45 2.09570 0.00000 0.00000 -0.00001 -0.00002 2.09569 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09736 0.00000 0.00000 -0.00001 -0.00001 2.09735 A48 2.09823 0.00000 0.00000 0.00001 0.00001 2.09824 A49 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 A50 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A51 2.09257 0.00000 0.00000 0.00000 0.00001 2.09257 A52 2.12117 0.00000 0.00000 0.00001 0.00001 2.12118 A53 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09043 A54 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 A55 1.92478 0.00001 -0.00001 0.00005 0.00004 1.92482 A56 1.93343 0.00000 0.00001 -0.00001 0.00000 1.93343 A57 1.98425 0.00000 0.00000 -0.00002 -0.00001 1.98424 A58 1.85394 0.00000 0.00000 -0.00002 -0.00002 1.85392 A59 1.87919 0.00000 0.00000 0.00001 0.00000 1.87919 A60 1.88271 0.00000 0.00000 -0.00001 -0.00001 1.88270 D1 -0.00198 -0.00003 0.00015 -0.00008 0.00007 -0.00191 D2 -3.11649 0.00002 0.00006 -0.00001 0.00004 -3.11645 D3 3.13567 -0.00003 0.00008 -0.00004 0.00004 3.13570 D4 0.02115 0.00003 -0.00001 0.00003 0.00001 0.02117 D5 2.13874 0.00000 -0.00001 -0.00037 -0.00037 2.13837 D6 -2.09704 0.00000 -0.00001 -0.00036 -0.00037 -2.09741 D7 0.02635 0.00000 0.00000 -0.00040 -0.00040 0.02596 D8 -0.99897 0.00000 0.00006 -0.00040 -0.00034 -0.99931 D9 1.04844 0.00000 0.00006 -0.00040 -0.00034 1.04810 D10 -3.11136 0.00000 0.00007 -0.00044 -0.00037 -3.11172 D11 2.61799 0.00010 0.00000 0.00000 0.00000 2.61799 D12 0.54876 0.00006 0.00002 0.00001 0.00003 0.54879 D13 -1.71875 0.00005 -0.00003 0.00004 0.00000 -1.71875 D14 -0.55019 0.00005 0.00009 -0.00006 0.00002 -0.55017 D15 -2.61943 0.00000 0.00011 -0.00005 0.00005 -2.61938 D16 1.39625 0.00000 0.00005 -0.00003 0.00002 1.39627 D17 0.78328 0.00001 -0.00016 -0.00029 -0.00045 0.78283 D18 2.86848 0.00001 -0.00015 -0.00027 -0.00043 2.86806 D19 -1.32996 0.00001 -0.00016 -0.00027 -0.00043 -1.33039 D20 -1.27840 -0.00002 -0.00012 -0.00030 -0.00042 -1.27882 D21 0.80680 -0.00002 -0.00011 -0.00028 -0.00039 0.80641 D22 2.89154 -0.00002 -0.00012 -0.00027 -0.00039 2.89114 D23 3.03000 0.00000 -0.00012 -0.00042 -0.00054 3.02945 D24 -1.16799 0.00000 -0.00011 -0.00040 -0.00052 -1.16850 D25 0.91675 0.00000 -0.00012 -0.00040 -0.00052 0.91624 D26 1.23392 0.00001 -0.00002 -0.00043 -0.00046 1.23347 D27 -0.86748 0.00001 0.00000 -0.00036 -0.00036 -0.86784 D28 -2.94043 0.00000 -0.00002 -0.00047 -0.00049 -2.94092 D29 -3.08451 -0.00002 -0.00006 -0.00042 -0.00048 -3.08499 D30 1.09727 -0.00001 -0.00004 -0.00034 -0.00038 1.09689 D31 -0.97568 -0.00002 -0.00006 -0.00046 -0.00051 -0.97620 D32 -1.08378 0.00001 -0.00004 -0.00034 -0.00039 -1.08417 D33 3.09800 0.00001 -0.00002 -0.00027 -0.00029 3.09771 D34 1.02505 0.00001 -0.00003 -0.00038 -0.00042 1.02463 D35 -3.11300 0.00000 -0.00006 0.00017 0.00011 -3.11289 D36 -1.03342 0.00000 -0.00006 0.00020 0.00014 -1.03328 D37 1.05972 0.00000 -0.00006 0.00020 0.00013 1.05985 D38 -1.01129 0.00000 -0.00007 0.00008 0.00001 -1.01128 D39 1.06829 0.00000 -0.00008 0.00011 0.00004 1.06833 D40 -3.12176 0.00000 -0.00008 0.00011 0.00003 -3.12173 D41 1.07864 0.00000 -0.00005 0.00010 0.00005 1.07869 D42 -3.12496 0.00000 -0.00006 0.00013 0.00008 -3.12488 D43 -1.03182 0.00000 -0.00006 0.00013 0.00007 -1.03176 D44 -3.11812 0.00000 -0.00006 -0.00010 -0.00016 -3.11828 D45 -1.02721 0.00000 -0.00005 -0.00007 -0.00011 -1.02732 D46 1.07381 0.00000 -0.00004 -0.00006 -0.00010 1.07370 D47 1.05538 0.00000 -0.00005 -0.00001 -0.00006 1.05531 D48 -3.13689 0.00000 -0.00004 0.00002 -0.00002 -3.13691 D49 -1.03588 0.00000 -0.00004 0.00003 -0.00001 -1.03589 D50 -1.04867 0.00000 -0.00006 0.00005 -0.00001 -1.04869 D51 1.04224 0.00000 -0.00005 0.00008 0.00003 1.04228 D52 -3.13993 0.00000 -0.00005 0.00009 0.00004 -3.13989 D53 1.15060 0.00000 -0.00004 0.00061 0.00058 1.15118 D54 -1.98460 0.00000 -0.00004 0.00061 0.00057 -1.98402 D55 -3.02393 0.00000 -0.00003 0.00059 0.00056 -3.02337 D56 0.12406 0.00000 -0.00003 0.00059 0.00056 0.12461 D57 -0.92845 0.00000 -0.00003 0.00056 0.00053 -0.92792 D58 2.21954 0.00000 -0.00003 0.00056 0.00052 2.22006 D59 -3.13458 0.00000 -0.00001 0.00002 0.00001 -3.13457 D60 0.01045 0.00000 0.00000 -0.00002 -0.00002 0.01043 D61 0.00094 0.00000 -0.00001 0.00002 0.00001 0.00095 D62 -3.13722 0.00000 0.00000 -0.00002 -0.00001 -3.13723 D63 3.13562 0.00000 -0.00001 -0.00001 -0.00001 3.13561 D64 -0.00919 0.00000 0.00001 0.00002 0.00003 -0.00916 D65 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D66 3.13860 0.00000 0.00001 0.00001 0.00002 3.13863 D67 -0.00126 0.00000 0.00002 -0.00004 -0.00002 -0.00128 D68 -3.14075 0.00000 0.00002 -0.00002 0.00000 -3.14075 D69 3.13694 0.00000 0.00001 0.00000 0.00001 3.13694 D70 -0.00255 0.00000 0.00001 0.00002 0.00003 -0.00252 D71 0.00040 0.00000 -0.00002 0.00005 0.00003 0.00043 D72 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D73 3.13988 0.00000 -0.00001 0.00003 0.00001 3.13989 D74 -0.00063 0.00000 0.00000 -0.00002 -0.00002 -0.00064 D75 0.00074 0.00000 0.00001 -0.00004 -0.00003 0.00071 D76 -3.13984 0.00000 0.00000 -0.00006 -0.00006 -3.13990 D77 3.14125 0.00000 -0.00001 0.00001 -0.00001 3.14124 D78 0.00067 0.00000 -0.00002 -0.00002 -0.00004 0.00064 D79 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00104 D80 -3.13947 0.00000 -0.00001 -0.00001 -0.00001 -3.13949 D81 3.13951 0.00000 0.00001 0.00005 0.00006 3.13957 D82 0.00110 0.00000 0.00000 0.00002 0.00002 0.00112 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-1.543552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091881 0.216894 -0.044133 2 6 0 1.108094 0.913408 0.490434 3 6 0 2.001778 0.670072 1.685273 4 1 0 2.963956 1.145592 1.437501 5 6 0 2.320859 -0.793262 2.055141 6 1 0 2.576489 -1.379175 1.163885 7 1 0 3.175752 -0.827667 2.739192 8 1 0 1.491636 -1.302282 2.556913 9 14 0 1.356993 1.680663 3.195153 10 6 0 -0.262260 0.939798 3.833970 11 1 0 -0.659050 1.519974 4.675502 12 1 0 -1.017132 0.948004 3.039462 13 1 0 -0.147712 -0.097071 4.169996 14 6 0 1.064801 3.478346 2.673013 15 1 0 0.719724 4.077759 3.523642 16 1 0 1.978888 3.948094 2.290239 17 1 0 0.304268 3.541107 1.886428 18 6 0 2.676842 1.642796 4.555795 19 6 0 3.922693 2.270328 4.359619 20 6 0 4.914241 2.250461 5.340725 21 6 0 4.682170 1.598218 6.553645 22 6 0 3.456591 0.969294 6.774679 23 6 0 2.469997 0.993079 5.786098 24 1 0 1.522013 0.497452 5.982431 25 1 0 3.267495 0.460687 7.716921 26 1 0 5.451875 1.581773 7.321107 27 1 0 5.866074 2.744426 5.161088 28 1 0 4.127070 2.789430 3.424421 29 6 0 -0.529871 -1.089159 0.370147 30 1 0 -1.604148 -0.956427 0.560065 31 1 0 -0.450061 -1.832017 -0.435946 32 1 0 -0.086029 -1.520335 1.267539 33 1 0 -0.373991 0.660909 -0.925628 34 1 0 1.332663 1.855477 -0.012857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342975 0.000000 3 C 2.616089 1.511795 0.000000 4 H 3.362519 2.096442 1.101497 0.000000 5 C 3.224238 2.613777 1.542712 2.134058 0.000000 6 H 3.190614 2.804578 2.191244 2.568939 1.096804 7 H 4.283487 3.516172 2.175358 2.373395 1.095422 8 H 3.321544 3.053969 2.215894 3.068044 1.094755 9 Si 3.773076 2.822434 1.927896 2.440896 2.889458 10 C 3.960769 3.613558 3.132974 4.024162 3.583327 11 H 4.953471 4.583178 4.091921 4.873498 4.593170 12 H 3.357529 3.318935 3.320376 4.295857 3.891412 13 H 4.232595 4.017125 3.373821 4.323565 3.324325 14 C 4.355058 3.368150 3.120891 3.251926 4.495118 15 H 5.294288 4.400489 4.078676 4.241010 5.333570 16 H 4.788731 3.634130 3.333457 3.090556 4.759482 17 H 3.850009 3.082165 3.341384 3.607488 4.783499 18 C 5.465762 4.418160 3.105125 3.170710 3.509183 19 C 6.187467 4.973309 3.660993 3.274597 4.154765 20 C 7.509144 6.308708 4.933802 4.501056 5.175417 21 C 8.155334 7.071458 5.634448 5.415908 5.615291 22 C 7.640915 6.708972 5.301705 5.362764 5.164351 23 C 6.344249 5.468563 4.140088 4.379218 4.139238 24 H 6.200280 5.523259 4.327303 4.812035 4.210428 25 H 8.389155 7.555799 6.166577 6.323951 5.875735 26 H 9.210820 8.122392 6.670607 6.402876 6.570726 27 H 8.174598 6.914189 5.596161 4.984342 5.893274 28 H 5.910292 4.608899 3.468887 2.828938 4.239458 29 C 1.504653 2.589918 3.351671 4.282544 3.324669 30 H 2.149013 3.295056 4.112700 5.104503 4.203280 31 H 2.155285 3.289891 4.095306 4.902190 3.868143 32 H 2.184056 2.820094 3.054722 4.054438 2.634780 33 H 1.091430 2.065324 3.530038 4.118396 4.273385 34 H 2.055595 1.091433 2.176360 2.295342 3.502708 6 7 8 9 10 6 H 0.000000 7 H 1.773378 0.000000 8 H 1.767299 1.759185 0.000000 9 Si 3.869862 3.131693 3.053431 0.000000 10 C 4.534919 4.017760 3.119928 1.891811 0.000000 11 H 5.586165 4.895551 4.132675 2.506329 1.096459 12 H 4.674149 4.563271 3.404492 2.489477 1.095966 13 H 4.254617 3.691393 2.596542 2.524836 1.095962 14 C 5.306428 4.796065 4.801050 1.894642 3.090815 15 H 6.228496 5.541718 5.520440 2.502016 3.302635 16 H 5.477736 4.943878 5.279676 2.519298 4.056561 17 H 5.467562 5.297057 5.031681 2.506440 3.298588 18 C 4.543945 3.106790 3.751497 1.895991 3.107017 19 C 5.034269 3.575092 4.682236 2.878630 4.422720 20 C 6.007108 4.389213 5.664435 4.193110 5.548361 21 C 6.507555 4.764899 5.879309 4.726846 5.681332 22 C 6.145804 4.426409 5.177901 4.210389 4.741149 23 C 5.196516 3.618955 4.080870 2.902507 3.358403 24 H 5.277503 3.874196 3.869644 3.032514 2.827576 25 H 6.841409 5.142573 5.734755 5.058137 5.269348 26 H 7.412587 5.655094 6.833653 5.813892 6.724850 27 H 6.618390 5.085593 6.503328 5.032724 6.524906 28 H 4.989148 3.802359 4.943702 2.992533 4.780699 29 C 3.219254 4.405950 2.985609 4.383244 4.023227 30 H 4.245120 5.254771 3.700122 4.760913 4.014323 31 H 3.453191 4.923082 3.606662 5.365561 5.094155 32 H 2.668271 3.644828 2.049161 4.005546 3.559478 33 H 4.151306 5.314832 4.411664 4.584434 4.769071 34 H 3.659891 4.262629 4.074363 3.212861 4.263839 11 12 13 14 15 11 H 0.000000 12 H 1.769745 0.000000 13 H 1.769700 1.768101 0.000000 14 C 3.288898 3.297175 4.061373 0.000000 15 H 3.125710 3.611989 4.312705 1.096332 0.000000 16 H 4.306270 4.305579 4.941586 1.096692 1.767368 17 H 3.576576 3.130458 4.319179 1.095931 1.772306 18 C 3.340298 4.053078 3.339773 3.084280 3.290090 19 C 4.653514 5.281404 4.712615 3.531501 3.771562 20 C 5.660187 6.494105 5.701306 4.841754 4.922884 21 C 5.662347 6.727131 5.646552 5.628458 5.570459 22 C 4.652773 5.828078 4.573020 5.370258 5.265192 23 C 3.361841 4.439156 3.263834 4.224030 4.206829 24 H 2.740557 3.912968 2.535027 4.477390 4.416776 25 H 5.078393 6.361928 4.955342 6.276873 6.095731 26 H 6.659313 7.783457 6.641039 6.666948 6.560789 27 H 6.656750 7.423406 6.724730 5.457232 5.562727 28 H 5.107217 5.477395 5.211673 3.227493 3.644124 29 C 5.035906 3.393038 3.945774 5.358011 6.180863 30 H 4.895161 3.181016 3.986389 5.590622 6.286987 31 H 6.116079 4.486486 4.931141 6.337223 7.209174 32 H 4.602831 3.177950 3.233225 5.318513 6.089163 33 H 5.673792 4.027157 5.156657 4.791481 5.715512 34 H 5.104918 3.957486 4.847701 3.149500 4.221499 16 17 18 19 20 16 H 0.000000 17 H 1.770043 0.000000 18 C 3.306702 4.044528 0.000000 19 C 3.297819 4.563393 1.408697 0.000000 20 C 4.561110 5.903371 2.447719 1.395038 0.000000 21 C 5.568328 6.687582 2.831030 2.417082 1.396586 22 C 5.582747 6.359746 2.446439 2.782527 2.412957 23 C 4.603730 5.137144 1.406614 2.403442 2.784546 24 H 5.074243 5.246330 2.163501 3.397039 3.871956 25 H 6.578100 7.229409 3.426219 3.869827 3.400202 26 H 6.555208 7.737738 3.918098 3.403368 2.158265 27 H 4.980041 6.503214 3.427998 2.154959 1.087316 28 H 2.691385 4.188586 2.167472 1.088959 2.140642 29 C 5.945969 4.943103 5.938538 6.857651 8.093088 30 H 6.315535 5.062520 6.406926 7.442751 8.696450 31 H 6.836780 5.901940 6.838810 7.677738 8.877629 32 H 5.934098 5.114055 5.333993 6.324552 7.470774 33 H 5.165600 4.082063 6.349620 6.998969 8.352201 34 H 3.178192 2.739750 4.767035 5.098913 6.453259 21 22 23 24 25 21 C 0.000000 22 C 1.395151 0.000000 23 C 2.418477 1.396863 0.000000 24 H 3.394785 2.143102 1.087597 0.000000 25 H 2.156037 1.087317 2.155812 2.460999 0.000000 26 H 1.087067 2.157516 3.405057 4.290877 2.486970 27 H 2.157460 3.400056 3.871846 4.959270 4.301204 28 H 3.393990 3.871262 3.398571 4.310789 4.958576 29 C 8.521913 7.819664 6.532032 6.182661 8.414102 30 H 9.053563 8.242628 6.907290 6.425629 8.772783 31 H 9.325271 8.666163 7.431133 7.107114 9.249106 32 H 7.772002 7.005498 5.767833 5.374707 7.534262 33 H 9.076499 8.605997 7.296976 7.165391 9.380521 34 H 7.375929 7.167080 5.972029 6.150087 8.089406 26 27 28 29 30 26 H 0.000000 27 H 2.487771 0.000000 28 H 4.289255 2.458084 0.000000 29 C 9.551493 8.863273 6.786689 0.000000 30 H 10.096614 9.522077 7.421782 1.098981 0.000000 31 H 10.327569 9.600218 7.563751 1.099088 1.758014 32 H 8.771383 8.293096 6.401283 1.090055 1.767257 33 H 10.138903 8.962565 6.611586 2.183133 2.517210 34 H 8.416047 6.936264 4.527235 3.505225 4.106081 31 32 33 34 31 H 0.000000 32 H 1.769612 0.000000 33 H 2.541704 3.106562 0.000000 34 H 4.117611 3.879202 2.274381 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1872491 0.3208675 0.3144636 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.9345696529 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000048 0.000070 -0.000086 Rot= 1.000000 0.000003 0.000009 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) = -796.936509012 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 -0.000089528 0.000078254 0.000079932 2 6 0.000143467 -0.000085750 -0.000121721 3 6 -0.000002317 -0.000091751 -0.000016531 4 1 -0.000039445 0.000117054 0.000056339 5 6 -0.000000169 0.000001824 -0.000002160 6 1 0.000002096 0.000004185 -0.000005741 7 1 0.000001415 0.000000481 -0.000003330 8 1 0.000000636 0.000002762 -0.000005156 9 14 -0.000002550 0.000001337 0.000001744 10 6 -0.000000811 -0.000002176 -0.000002801 11 1 -0.000002782 -0.000004457 -0.000001640 12 1 0.000000558 0.000000526 -0.000003995 13 1 -0.000001164 -0.000002796 -0.000003997 14 6 -0.000004359 0.000002688 0.000003114 15 1 0.000000392 -0.000001634 0.000005582 16 1 0.000001988 0.000001314 0.000007237 17 1 0.000001997 0.000001328 0.000003683 18 6 -0.000002080 -0.000004088 0.000002021 19 6 0.000000581 -0.000001158 0.000006636 20 6 -0.000004447 -0.000004523 0.000004916 21 6 -0.000005698 -0.000008547 0.000006663 22 6 -0.000002377 -0.000006738 0.000003588 23 6 -0.000003263 -0.000005306 -0.000001656 24 1 -0.000004204 -0.000006252 -0.000001698 25 1 -0.000005813 -0.000010111 0.000000241 26 1 -0.000004912 -0.000008337 0.000005618 27 1 -0.000002608 -0.000004196 0.000009819 28 1 -0.000000784 -0.000001232 0.000007589 29 6 0.000003914 0.000005547 -0.000009142 30 1 0.000003209 0.000004067 -0.000007808 31 1 0.000005078 0.000008323 -0.000008577 32 1 0.000004314 0.000003819 -0.000006546 33 1 0.000005051 0.000007910 -0.000003444 34 1 0.000004617 0.000007631 0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143467 RMS 0.000030081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102773 RMS 0.000012485 Search for a local minimum. Step number 5 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 5 DE= -1.92D-08 DEPred=-1.54D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.54D-03 DXMaxT set to 4.75D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00049 0.00085 0.00111 0.00140 0.00183 Eigenvalues --- 0.00339 0.01114 0.01307 0.01928 0.01992 Eigenvalues --- 0.02071 0.02137 0.02147 0.02246 0.02337 Eigenvalues --- 0.02363 0.02473 0.02553 0.02876 0.02950 Eigenvalues --- 0.03241 0.03293 0.03716 0.04096 0.04795 Eigenvalues --- 0.05081 0.05188 0.05310 0.05432 0.05565 Eigenvalues --- 0.06930 0.06943 0.08391 0.09545 0.11760 Eigenvalues --- 0.12073 0.12973 0.13413 0.13803 0.14046 Eigenvalues --- 0.14663 0.14949 0.15202 0.15518 0.15862 Eigenvalues --- 0.15982 0.15994 0.16008 0.16032 0.16136 Eigenvalues --- 0.16234 0.16363 0.16486 0.16672 0.17360 Eigenvalues --- 0.17590 0.18692 0.19028 0.19796 0.19997 Eigenvalues --- 0.20326 0.21951 0.22023 0.23325 0.28362 Eigenvalues --- 0.29345 0.32588 0.33623 0.33790 0.33885 Eigenvalues --- 0.33960 0.34006 0.34074 0.34101 0.34136 Eigenvalues --- 0.34240 0.34320 0.34422 0.34532 0.34703 Eigenvalues --- 0.34807 0.34968 0.35088 0.35128 0.35136 Eigenvalues --- 0.35156 0.35171 0.41253 0.41401 0.43088 Eigenvalues --- 0.44070 0.45685 0.45985 0.46712 0.61546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.53075003D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34446 -0.35429 0.01317 -0.00334 Iteration 1 RMS(Cart)= 0.00037709 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 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 2.53785 0.00000 0.00000 0.00000 0.00000 2.53786 R2 2.84338 0.00000 -0.00001 0.00000 0.00000 2.84338 R3 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R4 2.85688 0.00000 0.00001 -0.00001 0.00000 2.85688 R5 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R6 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 R7 2.91530 0.00000 -0.00001 0.00000 -0.00001 2.91530 R8 3.64319 0.00000 0.00001 0.00001 0.00001 3.64321 R9 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 R10 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R11 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R12 3.57500 0.00000 0.00000 0.00000 0.00000 3.57501 R13 3.58036 0.00000 -0.00001 0.00000 0.00000 3.58035 R14 3.58290 0.00000 0.00000 0.00000 0.00000 3.58291 R15 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R16 2.07108 0.00000 0.00000 0.00000 0.00000 2.07107 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65812 0.00000 0.00000 0.00000 0.00000 2.65811 R23 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R24 2.05784 0.00000 0.00000 0.00000 0.00000 2.05783 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 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 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 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 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R33 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R34 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 A1 2.28268 -0.00001 -0.00001 -0.00001 -0.00002 2.28266 A2 2.01915 0.00000 0.00000 0.00001 0.00001 2.01916 A3 1.98135 0.00000 0.00001 0.00000 0.00001 1.98136 A4 2.31641 -0.00001 -0.00003 0.00001 -0.00002 2.31639 A5 2.00402 0.00000 0.00001 0.00001 0.00001 2.00404 A6 1.96249 0.00000 0.00003 -0.00002 0.00001 1.96249 A7 1.84326 0.00000 0.00001 0.00000 0.00001 1.84327 A8 2.05379 0.00001 -0.00002 0.00001 -0.00001 2.05378 A9 1.91442 -0.00001 -0.00004 -0.00004 -0.00008 1.91434 A10 1.85746 0.00003 0.00001 0.00002 0.00003 1.85748 A11 1.81524 -0.00004 0.00001 0.00002 0.00003 1.81527 A12 1.95911 0.00000 0.00004 -0.00001 0.00003 1.95914 A13 1.93917 0.00000 0.00000 0.00000 0.00000 1.93917 A14 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A15 1.97606 0.00000 -0.00001 -0.00001 -0.00001 1.97605 A16 1.88469 0.00000 0.00001 0.00000 0.00001 1.88470 A17 1.87612 0.00000 0.00000 0.00001 0.00001 1.87613 A18 1.86535 0.00000 0.00000 0.00000 0.00000 1.86535 A19 1.92350 0.00000 -0.00001 -0.00001 -0.00002 1.92348 A20 1.91040 0.00000 -0.00002 -0.00001 -0.00003 1.91037 A21 1.89521 0.00000 0.00003 0.00000 0.00003 1.89523 A22 1.90989 0.00000 -0.00001 0.00001 0.00001 1.90990 A23 1.92376 0.00000 -0.00002 0.00001 -0.00001 1.92375 A24 1.90083 0.00000 0.00003 0.00000 0.00003 1.90086 A25 1.94088 0.00000 0.00001 0.00001 0.00002 1.94090 A26 1.91964 0.00000 0.00000 -0.00002 -0.00002 1.91962 A27 1.96554 0.00000 0.00000 0.00001 0.00000 1.96554 A28 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A29 1.87875 0.00000 -0.00001 0.00000 -0.00001 1.87874 A30 1.87690 0.00000 0.00000 0.00001 0.00001 1.87690 A31 1.93209 0.00000 0.00000 0.00001 0.00001 1.93210 A32 1.95418 0.00000 0.00002 -0.00003 -0.00002 1.95416 A33 1.93816 0.00000 -0.00002 0.00001 0.00000 1.93816 A34 1.87440 0.00000 0.00000 -0.00001 0.00000 1.87440 A35 1.88298 0.00000 -0.00001 0.00001 0.00001 1.88299 A36 1.87903 0.00000 0.00000 0.00001 0.00001 1.87904 A37 2.10229 0.00000 0.00004 0.00001 0.00005 2.10233 A38 2.13477 0.00000 -0.00004 -0.00001 -0.00005 2.13472 A39 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06846 0.00000 0.00000 0.00000 0.00001 2.06846 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A45 2.09569 0.00000 -0.00001 0.00000 -0.00001 2.09568 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09735 0.00000 0.00000 0.00000 -0.00001 2.09734 A48 2.09824 0.00000 0.00000 0.00000 0.00001 2.09825 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 A53 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09042 A54 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 A55 1.92482 0.00000 0.00002 0.00001 0.00003 1.92485 A56 1.93343 0.00000 -0.00001 -0.00001 -0.00002 1.93341 A57 1.98424 0.00000 0.00000 -0.00001 -0.00002 1.98422 A58 1.85392 0.00000 -0.00001 0.00001 0.00000 1.85392 A59 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A60 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 D1 -0.00191 -0.00003 0.00000 -0.00007 -0.00008 -0.00199 D2 -3.11645 0.00002 0.00000 -0.00004 -0.00003 -3.11648 D3 3.13570 -0.00003 0.00000 -0.00004 -0.00004 3.13566 D4 0.02117 0.00003 0.00000 0.00000 0.00000 0.02117 D5 2.13837 0.00000 -0.00017 -0.00008 -0.00025 2.13812 D6 -2.09741 0.00000 -0.00017 -0.00007 -0.00024 -2.09765 D7 0.02596 0.00000 -0.00018 -0.00009 -0.00027 0.02569 D8 -0.99931 0.00000 -0.00017 -0.00012 -0.00029 -0.99960 D9 1.04810 0.00000 -0.00017 -0.00011 -0.00028 1.04782 D10 -3.11172 0.00000 -0.00018 -0.00012 -0.00031 -3.11203 D11 2.61799 0.00010 0.00000 0.00000 0.00000 2.61799 D12 0.54879 0.00005 0.00000 -0.00003 -0.00004 0.54875 D13 -1.71875 0.00005 0.00000 0.00000 0.00001 -1.71875 D14 -0.55017 0.00005 0.00000 -0.00004 -0.00004 -0.55021 D15 -2.61938 0.00000 -0.00001 -0.00007 -0.00008 -2.61945 D16 1.39627 0.00000 0.00000 -0.00003 -0.00004 1.39623 D17 0.78283 0.00001 -0.00012 -0.00013 -0.00025 0.78257 D18 2.86806 0.00001 -0.00011 -0.00014 -0.00025 2.86781 D19 -1.33039 0.00001 -0.00011 -0.00014 -0.00026 -1.33065 D20 -1.27882 -0.00002 -0.00013 -0.00016 -0.00029 -1.27911 D21 0.80641 -0.00002 -0.00012 -0.00016 -0.00028 0.80613 D22 2.89114 -0.00002 -0.00012 -0.00017 -0.00029 2.89086 D23 3.02945 0.00000 -0.00016 -0.00018 -0.00035 3.02911 D24 -1.16850 0.00000 -0.00015 -0.00019 -0.00034 -1.16884 D25 0.91624 0.00000 -0.00016 -0.00019 -0.00035 0.91589 D26 1.23347 0.00001 -0.00015 -0.00017 -0.00032 1.23315 D27 -0.86784 0.00001 -0.00012 -0.00017 -0.00029 -0.86813 D28 -2.94092 0.00001 -0.00016 -0.00017 -0.00033 -2.94125 D29 -3.08499 -0.00002 -0.00015 -0.00017 -0.00032 -3.08531 D30 1.09689 -0.00001 -0.00012 -0.00018 -0.00030 1.09659 D31 -0.97620 -0.00002 -0.00016 -0.00017 -0.00033 -0.97653 D32 -1.08417 0.00001 -0.00011 -0.00015 -0.00026 -1.08443 D33 3.09771 0.00001 -0.00009 -0.00015 -0.00024 3.09748 D34 1.02463 0.00001 -0.00013 -0.00015 -0.00027 1.02435 D35 -3.11289 0.00000 0.00002 -0.00006 -0.00003 -3.11292 D36 -1.03328 0.00000 0.00003 -0.00007 -0.00003 -1.03331 D37 1.05985 0.00000 0.00003 -0.00007 -0.00004 1.05981 D38 -1.01128 0.00000 -0.00001 -0.00007 -0.00008 -1.01135 D39 1.06833 0.00000 0.00000 -0.00008 -0.00008 1.06825 D40 -3.12173 0.00000 0.00000 -0.00008 -0.00008 -3.12181 D41 1.07869 0.00000 0.00001 -0.00005 -0.00004 1.07865 D42 -3.12488 0.00000 0.00002 -0.00006 -0.00004 -3.12493 D43 -1.03176 0.00000 0.00001 -0.00006 -0.00005 -1.03180 D44 -3.11828 0.00000 -0.00004 -0.00001 -0.00006 -3.11834 D45 -1.02732 0.00000 -0.00003 -0.00003 -0.00006 -1.02738 D46 1.07370 0.00000 -0.00003 -0.00004 -0.00007 1.07364 D47 1.05531 0.00000 -0.00001 0.00000 -0.00001 1.05530 D48 -3.13691 0.00000 0.00000 -0.00002 -0.00002 -3.13693 D49 -1.03589 0.00000 0.00000 -0.00003 -0.00002 -1.03591 D50 -1.04869 0.00000 0.00000 -0.00002 -0.00002 -1.04871 D51 1.04228 0.00000 0.00001 -0.00004 -0.00003 1.04224 D52 -3.13989 0.00000 0.00001 -0.00005 -0.00003 -3.13992 D53 1.15118 0.00000 0.00021 -0.00024 -0.00003 1.15116 D54 -1.98402 0.00000 0.00022 -0.00025 -0.00003 -1.98405 D55 -3.02337 0.00000 0.00020 -0.00025 -0.00005 -3.02341 D56 0.12461 0.00000 0.00021 -0.00026 -0.00005 0.12456 D57 -0.92792 0.00000 0.00020 -0.00022 -0.00003 -0.92795 D58 2.22006 0.00000 0.00020 -0.00023 -0.00003 2.22003 D59 -3.13457 0.00000 0.00001 -0.00001 -0.00001 -3.13458 D60 0.01043 0.00000 0.00000 -0.00001 -0.00002 0.01042 D61 0.00095 0.00000 0.00000 -0.00001 0.00000 0.00095 D62 -3.13723 0.00000 -0.00001 -0.00001 -0.00001 -3.13725 D63 3.13561 0.00000 -0.00001 0.00002 0.00001 3.13562 D64 -0.00916 0.00000 0.00000 0.00000 0.00001 -0.00915 D65 0.00021 0.00000 0.00000 0.00001 0.00000 0.00022 D66 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D67 -0.00128 0.00000 -0.00001 0.00001 0.00000 -0.00128 D68 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D69 3.13694 0.00000 0.00000 0.00001 0.00001 3.13695 D70 -0.00252 0.00000 0.00001 0.00000 0.00001 -0.00251 D71 0.00043 0.00000 0.00001 -0.00001 0.00000 0.00043 D72 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D73 3.13989 0.00000 0.00001 -0.00001 0.00000 3.13989 D74 -0.00064 0.00000 -0.00001 0.00001 0.00000 -0.00064 D75 0.00071 0.00000 -0.00001 0.00001 0.00000 0.00071 D76 -3.13990 0.00000 -0.00002 0.00001 -0.00001 -3.13991 D77 3.14124 0.00000 0.00000 0.00000 0.00000 3.14125 D78 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D79 -0.00104 0.00000 0.00001 -0.00001 0.00000 -0.00104 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 3.13957 0.00000 0.00002 -0.00001 0.00001 3.13958 D82 0.00112 0.00000 0.00001 0.00000 0.00001 0.00113 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001800 0.001800 NO RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.518351D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091617 0.216733 -0.043878 2 6 0 1.107826 0.913442 0.490446 3 6 0 2.001800 0.670268 1.685101 4 1 0 2.963853 1.145937 1.437136 5 6 0 2.321149 -0.793012 2.054943 6 1 0 2.576410 -1.378981 1.163618 7 1 0 3.176350 -0.827303 2.738611 8 1 0 1.492181 -1.302035 2.557137 9 14 0 1.357048 1.680822 3.195031 10 6 0 -0.262258 0.939988 3.833750 11 1 0 -0.659050 1.520093 4.675331 12 1 0 -1.017099 0.948321 3.039215 13 1 0 -0.147777 -0.096922 4.169675 14 6 0 1.064950 3.478529 2.672925 15 1 0 0.719840 4.077936 3.523544 16 1 0 1.979088 3.948245 2.290232 17 1 0 0.304477 3.541334 1.886287 18 6 0 2.676837 1.642812 4.555731 19 6 0 3.922766 2.270233 4.359689 20 6 0 4.914224 2.250227 5.340883 21 6 0 4.681985 1.597957 6.553757 22 6 0 3.456328 0.969142 6.774659 23 6 0 2.469825 0.993062 5.785988 24 1 0 1.521774 0.497519 5.982213 25 1 0 3.267102 0.460507 7.716859 26 1 0 5.451626 1.581410 7.321282 27 1 0 5.866122 2.744104 5.161357 28 1 0 4.127276 2.789344 3.424526 29 6 0 -0.529734 -1.089462 0.370550 30 1 0 -1.603942 -0.956947 0.561017 31 1 0 -0.450189 -1.832201 -0.435677 32 1 0 -0.085366 -1.520673 1.267665 33 1 0 -0.374559 0.660653 -0.925260 34 1 0 1.332103 1.855560 -0.012884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342977 0.000000 3 C 2.616078 1.511795 0.000000 4 H 3.362523 2.096452 1.101496 0.000000 5 C 3.224197 2.613769 1.542710 2.134075 0.000000 6 H 3.190383 2.804479 2.191242 2.569073 1.096804 7 H 4.283437 3.516138 2.175355 2.373325 1.095421 8 H 3.321673 3.054058 2.215882 3.068027 1.094756 9 Si 3.772983 2.822368 1.927903 2.440926 2.889488 10 C 3.960344 3.613241 3.132954 4.024173 3.583495 11 H 4.953098 4.582918 4.091919 4.873534 4.593307 12 H 3.357072 3.318545 3.320344 4.295775 3.891648 13 H 4.231987 4.016727 3.373776 4.323622 3.324488 14 C 4.355193 3.368193 3.120868 3.251767 4.495108 15 H 5.294341 4.400481 4.078664 4.240909 5.333583 16 H 4.789029 3.634331 3.333442 3.090383 4.759400 17 H 3.850171 3.082135 3.341318 3.607207 4.783509 18 C 5.465662 4.418180 3.105162 3.170946 3.509087 19 C 6.187566 4.973511 3.661068 3.274886 4.154576 20 C 7.509213 6.308914 4.933885 4.501404 5.175204 21 C 8.155246 7.071556 5.634519 5.416282 5.615122 22 C 7.640670 6.708941 5.301752 5.363110 5.164255 23 C 6.343965 5.468468 4.140110 4.379492 4.139186 24 H 6.199836 5.523029 4.327290 4.812252 4.210453 25 H 8.388812 7.555704 6.166611 6.324295 5.875664 26 H 9.210734 8.122505 6.670683 6.403267 6.570547 27 H 8.174778 6.914486 5.596261 4.984690 5.893033 28 H 5.910558 4.609220 3.468967 2.829145 4.239236 29 C 1.504650 2.589903 3.351620 4.282495 3.324544 30 H 2.149033 3.294999 4.112514 5.104357 4.202979 31 H 2.155270 3.289934 4.095400 4.902287 3.868257 32 H 2.184043 2.820051 3.054625 4.054290 2.634504 33 H 1.091430 2.065330 3.530037 4.118423 4.273358 34 H 2.055607 1.091435 2.176366 2.295372 3.502722 6 7 8 9 10 6 H 0.000000 7 H 1.773381 0.000000 8 H 1.767306 1.759184 0.000000 9 Si 3.869868 3.131911 3.053293 0.000000 10 C 4.534894 4.018293 3.120010 1.891811 0.000000 11 H 5.586140 4.896065 4.132668 2.506347 1.096460 12 H 4.674131 4.563794 3.404847 2.489460 1.095965 13 H 4.254556 3.692048 2.596543 2.524837 1.095963 14 C 5.306404 4.796094 4.801012 1.894642 3.090823 15 H 6.228487 5.541835 5.520375 2.502022 3.302645 16 H 5.477718 4.943718 5.279560 2.519287 4.056562 17 H 5.467488 5.297084 5.031789 2.506437 3.298606 18 C 4.543980 3.106913 3.750988 1.895993 3.107008 19 C 5.034314 3.574880 4.681671 2.878670 4.422736 20 C 6.007168 4.388988 5.663760 4.193137 5.548346 21 C 6.507627 4.764888 5.878586 4.726850 5.681276 22 C 6.145870 4.426656 5.177220 4.210368 4.741063 23 C 5.196562 3.619312 4.080287 2.902472 3.358322 24 H 5.277535 3.874756 3.869163 3.032445 2.827445 25 H 6.841472 5.142922 5.734076 5.058103 5.269233 26 H 7.412666 5.655056 6.832901 5.813897 6.724788 27 H 6.618456 5.085226 6.502659 5.032768 6.524908 28 H 4.989171 3.801957 4.943225 2.992599 4.780752 29 C 3.218837 4.405848 2.985714 4.383162 4.022930 30 H 4.244595 5.254514 3.699940 4.760600 4.013634 31 H 3.453035 4.923181 3.607050 5.365582 5.093953 32 H 2.667574 3.644617 2.049193 4.005604 3.559626 33 H 4.151112 5.314783 4.411796 4.584321 4.768523 34 H 3.659879 4.262597 4.074437 3.212768 4.263432 11 12 13 14 15 11 H 0.000000 12 H 1.769745 0.000000 13 H 1.769696 1.768105 0.000000 14 C 3.288963 3.297127 4.061381 0.000000 15 H 3.125782 3.611928 4.312735 1.096331 0.000000 16 H 4.306320 4.305538 4.941582 1.096693 1.767366 17 H 3.576670 3.130419 4.319178 1.095930 1.772309 18 C 3.340286 4.053061 3.339784 3.084314 3.290148 19 C 4.653534 5.281417 4.712626 3.531609 3.771693 20 C 5.660162 6.494091 5.701287 4.841862 4.923017 21 C 5.662261 6.727078 5.646508 5.628530 5.570555 22 C 4.652640 5.827995 4.572964 5.370282 5.265237 23 C 3.361722 4.439077 3.263797 4.224024 4.206845 24 H 2.740364 3.912843 2.534967 4.477331 4.416734 25 H 5.078216 6.361815 4.955263 6.276878 6.095755 26 H 6.659217 7.783399 6.640989 6.667023 6.560888 27 H 6.656748 7.423413 6.724719 5.457374 5.562892 28 H 5.107291 5.477446 5.211703 3.227649 3.644296 29 C 5.035637 3.392912 3.945171 5.358217 6.181004 30 H 4.894499 3.180549 3.985282 5.590759 6.287016 31 H 6.115873 4.486375 4.930711 6.337421 7.209308 32 H 4.602995 3.178435 3.233052 5.318834 6.089480 33 H 5.673287 4.026496 5.155939 4.791612 5.715539 34 H 5.104566 3.956910 4.847271 3.149440 4.221391 16 17 18 19 20 16 H 0.000000 17 H 1.770048 0.000000 18 C 3.306714 4.044553 0.000000 19 C 3.297918 4.563489 1.408697 0.000000 20 C 4.561223 5.903469 2.447716 1.395037 0.000000 21 C 5.568406 6.687643 2.831031 2.417085 1.396587 22 C 5.582775 6.359758 2.446442 2.782532 2.412955 23 C 4.603720 5.137128 1.406614 2.403442 2.784541 24 H 5.074187 5.246259 2.163497 3.397037 3.871950 25 H 6.578114 7.229399 3.426221 3.869832 3.400202 26 H 6.555295 7.737804 3.918098 3.403369 2.158263 27 H 4.980196 6.503350 3.427998 2.154961 1.087316 28 H 2.691540 4.188730 2.167471 1.088958 2.140644 29 C 5.946248 4.943444 5.938279 6.857517 8.092861 30 H 6.315790 5.062898 6.406368 7.442386 8.695951 31 H 6.837070 5.902196 6.838725 7.677776 8.877600 32 H 5.934364 5.114546 5.333740 6.324295 7.470387 33 H 5.165976 4.082182 6.349560 6.999174 8.352395 34 H 3.178406 2.739471 4.767160 5.099303 6.453695 21 22 23 24 25 21 C 0.000000 22 C 1.395149 0.000000 23 C 2.418474 1.396865 0.000000 24 H 3.394783 2.143104 1.087597 0.000000 25 H 2.156036 1.087316 2.155813 2.461003 0.000000 26 H 1.087068 2.157518 3.405058 4.290881 2.486977 27 H 2.157455 3.400051 3.871840 4.959265 4.301199 28 H 3.393993 3.871265 3.398569 4.310784 4.958579 29 C 8.521518 7.819153 6.531556 6.182067 8.413478 30 H 9.052808 8.241692 6.906405 6.424558 8.771677 31 H 9.325094 8.665872 7.430862 7.106726 9.248708 32 H 7.771503 7.004981 5.767418 5.374288 7.533672 33 H 9.076500 8.605789 7.296702 7.164906 9.380190 34 H 7.376236 7.167204 5.972038 6.149915 8.089458 26 27 28 29 30 26 H 0.000000 27 H 2.487758 0.000000 28 H 4.289255 2.458092 0.000000 29 C 9.551068 8.863128 6.786726 0.000000 30 H 10.095815 9.521700 7.421673 1.098982 0.000000 31 H 10.327370 9.600268 7.563929 1.099086 1.758015 32 H 8.770831 8.292730 6.401144 1.090055 1.767261 33 H 10.138918 8.962911 6.611995 2.183141 2.517346 34 H 8.416390 6.936831 4.527774 3.505226 4.106083 31 32 33 34 31 H 0.000000 32 H 1.769610 0.000000 33 H 2.541600 3.106562 0.000000 34 H 4.117633 3.879172 2.274407 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1871979 0.3208812 0.3144706 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.9390546212 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000009 0.000045 -0.000041 Rot= 1.000000 0.000002 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) = -796.936509015 A.U. after 6 cycles NFock= 6 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 -0.000086591 0.000078983 0.000078749 2 6 0.000141675 -0.000085581 -0.000122011 3 6 -0.000004405 -0.000087875 -0.000017385 4 1 -0.000039678 0.000116455 0.000055854 5 6 0.000000802 0.000002697 -0.000001458 6 1 0.000003062 0.000004121 -0.000004644 7 1 0.000000878 0.000000391 -0.000002357 8 1 0.000001299 0.000001120 -0.000005087 9 14 0.000000492 -0.000001359 0.000001167 10 6 -0.000001111 -0.000001982 -0.000002280 11 1 -0.000001845 -0.000003707 -0.000002023 12 1 0.000000337 -0.000000297 -0.000003691 13 1 -0.000001381 -0.000002796 -0.000004845 14 6 -0.000001832 0.000002878 0.000004368 15 1 -0.000000227 -0.000001602 0.000005530 16 1 0.000001144 0.000001410 0.000006931 17 1 0.000001662 0.000002040 0.000003813 18 6 -0.000003462 -0.000004061 0.000003134 19 6 -0.000000992 -0.000002332 0.000005856 20 6 -0.000003557 -0.000004223 0.000005657 21 6 -0.000005081 -0.000007536 0.000005736 22 6 -0.000003160 -0.000007761 0.000002521 23 6 -0.000002985 -0.000005394 -0.000000089 24 1 -0.000003625 -0.000006241 -0.000001311 25 1 -0.000006014 -0.000009927 0.000000675 26 1 -0.000005236 -0.000008617 0.000005868 27 1 -0.000002755 -0.000004001 0.000009036 28 1 -0.000000662 -0.000000126 0.000006973 29 6 0.000003788 0.000003626 -0.000008334 30 1 0.000003556 0.000005106 -0.000008256 31 1 0.000004716 0.000007755 -0.000008713 32 1 0.000002565 0.000003983 -0.000007467 33 1 0.000004615 0.000008282 -0.000003217 34 1 0.000004008 0.000006568 0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141675 RMS 0.000029751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102520 RMS 0.000012392 Search for a local minimum. Step number 6 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 5 6 DE= -2.77D-09 DEPred=-2.52D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.46D-03 DXMaxT set to 4.75D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00048 0.00084 0.00111 0.00141 0.00165 Eigenvalues --- 0.00345 0.01067 0.01305 0.01914 0.01993 Eigenvalues --- 0.02072 0.02137 0.02148 0.02246 0.02338 Eigenvalues --- 0.02365 0.02468 0.02532 0.02896 0.02916 Eigenvalues --- 0.03229 0.03288 0.03734 0.04075 0.04797 Eigenvalues --- 0.05059 0.05189 0.05320 0.05431 0.05562 Eigenvalues --- 0.06926 0.06941 0.08384 0.09616 0.11750 Eigenvalues --- 0.12082 0.13093 0.13530 0.13804 0.14166 Eigenvalues --- 0.14707 0.14988 0.15178 0.15498 0.15756 Eigenvalues --- 0.15978 0.15994 0.16007 0.16028 0.16118 Eigenvalues --- 0.16206 0.16348 0.16554 0.16673 0.17326 Eigenvalues --- 0.17982 0.18690 0.19239 0.19797 0.20001 Eigenvalues --- 0.20374 0.21938 0.22015 0.23302 0.28254 Eigenvalues --- 0.29715 0.32616 0.33621 0.33786 0.33885 Eigenvalues --- 0.33961 0.34009 0.34074 0.34100 0.34129 Eigenvalues --- 0.34238 0.34324 0.34414 0.34532 0.34702 Eigenvalues --- 0.34808 0.34967 0.35110 0.35128 0.35135 Eigenvalues --- 0.35159 0.35173 0.41225 0.41403 0.42846 Eigenvalues --- 0.44549 0.45686 0.46074 0.46702 0.61522 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.03364458D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10578 -0.10631 -0.00878 0.00876 0.00055 Iteration 1 RMS(Cart)= 0.00014627 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 2.53786 0.00000 0.00000 0.00000 0.00000 2.53786 R2 2.84338 0.00000 0.00000 0.00000 0.00000 2.84338 R3 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R4 2.85688 0.00000 0.00000 0.00000 0.00000 2.85687 R5 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R6 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 R7 2.91530 0.00000 0.00000 0.00000 0.00000 2.91530 R8 3.64321 0.00000 0.00000 0.00000 0.00000 3.64321 R9 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 R10 2.07005 0.00000 0.00000 0.00000 0.00000 2.07004 R11 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R12 3.57501 0.00000 0.00000 0.00000 0.00000 3.57501 R13 3.58035 0.00000 0.00000 0.00000 0.00000 3.58036 R14 3.58291 0.00000 0.00000 0.00000 0.00000 3.58291 R15 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R16 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R17 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65811 0.00000 0.00000 0.00000 0.00000 2.65811 R23 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R24 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 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 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 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 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R33 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R34 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 A1 2.28266 0.00000 0.00000 0.00000 0.00000 2.28266 A2 2.01916 0.00000 0.00000 0.00000 0.00000 2.01916 A3 1.98136 0.00000 0.00000 0.00000 0.00000 1.98136 A4 2.31639 0.00000 0.00000 0.00000 0.00000 2.31639 A5 2.00404 0.00000 0.00000 0.00000 0.00000 2.00404 A6 1.96249 0.00000 0.00000 0.00000 0.00000 1.96249 A7 1.84327 0.00000 0.00000 0.00000 0.00000 1.84328 A8 2.05378 0.00001 0.00000 0.00000 0.00001 2.05378 A9 1.91434 -0.00001 -0.00001 0.00000 -0.00001 1.91433 A10 1.85748 0.00003 0.00000 0.00001 0.00001 1.85749 A11 1.81527 -0.00004 0.00001 0.00000 0.00000 1.81527 A12 1.95914 0.00000 0.00000 0.00000 -0.00001 1.95913 A13 1.93917 0.00000 0.00000 0.00000 0.00000 1.93917 A14 1.91870 0.00000 0.00000 0.00000 0.00000 1.91870 A15 1.97605 0.00000 0.00000 0.00000 0.00000 1.97605 A16 1.88470 0.00000 0.00000 0.00000 0.00000 1.88469 A17 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A18 1.86535 0.00000 0.00000 0.00000 0.00000 1.86535 A19 1.92348 0.00000 0.00000 0.00000 -0.00001 1.92348 A20 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A21 1.89523 0.00000 0.00000 0.00001 0.00001 1.89524 A22 1.90990 0.00000 0.00000 0.00000 0.00000 1.90990 A23 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A24 1.90086 0.00000 0.00000 0.00000 0.00000 1.90086 A25 1.94090 0.00000 0.00000 0.00000 0.00000 1.94090 A26 1.91962 0.00000 0.00000 0.00000 -0.00001 1.91962 A27 1.96554 0.00000 0.00000 0.00001 0.00001 1.96555 A28 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A29 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A30 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A31 1.93210 0.00000 0.00000 0.00000 0.00000 1.93209 A32 1.95416 0.00000 0.00000 0.00000 -0.00001 1.95415 A33 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A34 1.87440 0.00000 0.00000 0.00000 0.00000 1.87440 A35 1.88299 0.00000 0.00000 0.00000 0.00001 1.88299 A36 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A37 2.10233 0.00000 0.00001 0.00000 0.00000 2.10234 A38 2.13472 0.00000 0.00000 0.00000 0.00000 2.13472 A39 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A45 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 A53 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A54 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 A55 1.92485 0.00000 0.00000 0.00000 0.00000 1.92486 A56 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A57 1.98422 0.00000 0.00000 0.00000 0.00000 1.98422 A58 1.85392 0.00000 0.00000 0.00000 0.00000 1.85393 A59 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A60 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 D1 -0.00199 -0.00003 -0.00002 -0.00001 -0.00004 -0.00202 D2 -3.11648 0.00003 -0.00001 -0.00001 -0.00002 -3.11650 D3 3.13566 -0.00003 -0.00001 -0.00001 -0.00002 3.13564 D4 0.02117 0.00003 0.00000 -0.00001 0.00000 0.02117 D5 2.13812 0.00000 -0.00002 0.00000 -0.00003 2.13809 D6 -2.09765 0.00000 -0.00002 0.00000 -0.00002 -2.09767 D7 0.02569 0.00000 -0.00003 0.00000 -0.00003 0.02566 D8 -0.99960 0.00000 -0.00004 -0.00001 -0.00004 -0.99964 D9 1.04782 0.00000 -0.00003 -0.00001 -0.00004 1.04778 D10 -3.11203 0.00000 -0.00004 0.00000 -0.00004 -3.11207 D11 2.61799 0.00010 0.00000 0.00000 0.00000 2.61799 D12 0.54875 0.00005 -0.00001 -0.00001 -0.00002 0.54873 D13 -1.71875 0.00005 0.00000 -0.00001 0.00000 -1.71875 D14 -0.55021 0.00005 -0.00001 0.00000 -0.00002 -0.55023 D15 -2.61945 0.00000 -0.00002 -0.00001 -0.00003 -2.61949 D16 1.39623 0.00000 -0.00001 -0.00001 -0.00002 1.39622 D17 0.78257 0.00001 -0.00001 -0.00003 -0.00003 0.78254 D18 2.86781 0.00001 -0.00001 -0.00003 -0.00004 2.86777 D19 -1.33065 0.00001 -0.00001 -0.00003 -0.00004 -1.33068 D20 -1.27911 -0.00002 -0.00002 -0.00003 -0.00005 -1.27916 D21 0.80613 -0.00002 -0.00002 -0.00003 -0.00005 0.80608 D22 2.89086 -0.00002 -0.00002 -0.00003 -0.00005 2.89081 D23 3.02911 0.00001 -0.00002 -0.00003 -0.00005 3.02906 D24 -1.16884 0.00001 -0.00002 -0.00003 -0.00005 -1.16890 D25 0.91589 0.00001 -0.00002 -0.00003 -0.00005 0.91583 D26 1.23315 0.00001 -0.00003 -0.00006 -0.00009 1.23306 D27 -0.86813 0.00001 -0.00003 -0.00006 -0.00009 -0.86822 D28 -2.94125 0.00001 -0.00003 -0.00005 -0.00009 -2.94134 D29 -3.08531 -0.00001 -0.00003 -0.00006 -0.00009 -3.08540 D30 1.09659 -0.00002 -0.00003 -0.00006 -0.00009 1.09651 D31 -0.97653 -0.00001 -0.00003 -0.00006 -0.00009 -0.97661 D32 -1.08443 0.00000 -0.00002 -0.00006 -0.00008 -1.08451 D33 3.09748 0.00000 -0.00002 -0.00006 -0.00008 3.09739 D34 1.02435 0.00001 -0.00003 -0.00005 -0.00008 1.02427 D35 -3.11292 0.00000 0.00000 -0.00002 -0.00001 -3.11293 D36 -1.03331 0.00000 0.00000 -0.00002 -0.00001 -1.03332 D37 1.05981 0.00000 0.00000 -0.00002 -0.00001 1.05980 D38 -1.01135 0.00000 0.00000 -0.00002 -0.00002 -1.01137 D39 1.06825 0.00000 0.00000 -0.00002 -0.00002 1.06824 D40 -3.12181 0.00000 0.00000 -0.00002 -0.00002 -3.12183 D41 1.07865 0.00000 0.00000 -0.00002 -0.00002 1.07863 D42 -3.12493 0.00000 0.00000 -0.00002 -0.00002 -3.12495 D43 -1.03180 0.00000 0.00000 -0.00002 -0.00002 -1.03183 D44 -3.11834 0.00000 0.00000 0.00000 0.00000 -3.11834 D45 -1.02738 0.00000 0.00000 0.00000 0.00000 -1.02739 D46 1.07364 0.00000 0.00000 -0.00001 -0.00001 1.07363 D47 1.05530 0.00000 0.00000 0.00000 0.00001 1.05531 D48 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D49 -1.03591 0.00000 0.00000 0.00000 0.00000 -1.03591 D50 -1.04871 0.00000 0.00001 0.00000 0.00001 -1.04870 D51 1.04224 0.00000 0.00000 0.00000 0.00000 1.04225 D52 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D53 1.15116 0.00000 0.00000 0.00018 0.00018 1.15134 D54 -1.98405 0.00000 0.00000 0.00019 0.00019 -1.98386 D55 -3.02341 0.00000 0.00000 0.00018 0.00018 -3.02323 D56 0.12456 0.00000 0.00000 0.00019 0.00019 0.12475 D57 -0.92795 0.00000 0.00000 0.00018 0.00018 -0.92777 D58 2.22003 0.00000 0.00000 0.00019 0.00019 2.22022 D59 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D60 0.01042 0.00000 0.00000 0.00002 0.00001 0.01043 D61 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D62 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D63 3.13562 0.00000 0.00000 -0.00001 -0.00001 3.13561 D64 -0.00915 0.00000 0.00000 -0.00001 -0.00001 -0.00917 D65 0.00022 0.00000 0.00000 0.00000 0.00000 0.00021 D66 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D67 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D68 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D69 3.13695 0.00000 0.00000 -0.00001 -0.00001 3.13695 D70 -0.00251 0.00000 0.00000 -0.00001 -0.00001 -0.00252 D71 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D72 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14010 D73 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D76 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D77 3.14125 0.00000 0.00000 0.00000 0.00000 3.14124 D78 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D79 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D80 -3.13949 0.00000 0.00000 0.00001 0.00001 -3.13948 D81 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D82 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.129059D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5047 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5118 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5427 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9279 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0948 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8918 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8946 -DE/DX = 0.0 ! ! R14 R(9,18) 1.896 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0959 -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) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0991 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.7868 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.6892 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.5237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.7194 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.8229 -DE/DX = 0.0 ! ! A6 A(3,2,34) 112.4425 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6118 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.6729 -DE/DX = 0.0 ! ! A9 A(2,3,9) 109.6836 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.4259 -DE/DX = 0.0 ! ! A11 A(4,3,9) 104.0074 -DE/DX = 0.0 ! ! A12 A(5,3,9) 112.2503 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.1062 -DE/DX = 0.0 ! ! A14 A(3,5,7) 109.9332 -DE/DX = 0.0 ! ! A15 A(3,5,8) 113.2192 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9852 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.4941 -DE/DX = 0.0 ! ! A18 A(7,5,8) 106.8766 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2073 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.4563 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5888 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4291 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2229 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9115 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2055 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9862 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6173 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6483 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6441 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5386 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7009 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9652 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0483 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3952 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8873 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6609 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4549 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3105 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2336 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6222 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8634 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5141 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9563 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9701 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0735 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6105 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1688 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2207 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0426 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0617 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8957 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5347 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7724 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6927 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2859 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.7762 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.6874 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.222 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6698 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8709 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.1138 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -178.5612 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 179.6603 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 1.213 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 122.505 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.1865 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.4719 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -57.273 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.0355 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -178.3061 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 150.0 -DE/DX = 0.0001 ! ! D12 D(1,2,3,5) 31.441 -DE/DX = 0.0001 ! ! D13 D(1,2,3,9) -98.477 -DE/DX = 0.0001 ! ! D14 D(34,2,3,4) -31.5247 -DE/DX = 0.0001 ! ! D15 D(34,2,3,5) -150.0837 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 79.9984 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 44.8382 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 164.3134 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -76.2404 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -73.2875 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 46.1877 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 165.6339 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) 173.5551 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -66.9697 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 52.4765 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 70.6541 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -49.7403 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -168.5214 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -176.7753 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 62.8302 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -55.9509 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -62.1333 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 177.4722 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 58.6912 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -178.3572 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.2044 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.7226 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.9463 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.2065 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.8666 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.8022 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.045 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.118 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.6676 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.8647 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.5148 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.4643 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.7328 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.3533 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.0867 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.7162 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.9043 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.9563 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.6779 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.2288 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.137 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.1674 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.1984 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.598 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5968 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0543 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7509 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6577 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5245 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0123 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8301 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0735 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9516 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7343 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1439 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0246 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9149 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9027 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0368 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0406 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9036 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9801 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0359 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0597 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8794 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8847 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01157908 RMS(Int)= 0.00514128 Iteration 2 RMS(Cart)= 0.00010460 RMS(Int)= 0.00514112 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00514112 Iteration 1 RMS(Cart)= 0.00709497 RMS(Int)= 0.00314079 Iteration 2 RMS(Cart)= 0.00434297 RMS(Int)= 0.00349419 Iteration 3 RMS(Cart)= 0.00265671 RMS(Int)= 0.00399370 Iteration 4 RMS(Cart)= 0.00162452 RMS(Int)= 0.00436994 Iteration 5 RMS(Cart)= 0.00099312 RMS(Int)= 0.00461962 Iteration 6 RMS(Cart)= 0.00060703 RMS(Int)= 0.00477833 Iteration 7 RMS(Cart)= 0.00037100 RMS(Int)= 0.00487737 Iteration 8 RMS(Cart)= 0.00022674 RMS(Int)= 0.00493861 Iteration 9 RMS(Cart)= 0.00013856 RMS(Int)= 0.00497629 Iteration 10 RMS(Cart)= 0.00008468 RMS(Int)= 0.00499941 Iteration 11 RMS(Cart)= 0.00005175 RMS(Int)= 0.00501358 Iteration 12 RMS(Cart)= 0.00003162 RMS(Int)= 0.00502224 Iteration 13 RMS(Cart)= 0.00001932 RMS(Int)= 0.00502754 Iteration 14 RMS(Cart)= 0.00001181 RMS(Int)= 0.00503078 Iteration 15 RMS(Cart)= 0.00000722 RMS(Int)= 0.00503277 Iteration 16 RMS(Cart)= 0.00000441 RMS(Int)= 0.00503398 Iteration 17 RMS(Cart)= 0.00000269 RMS(Int)= 0.00503472 Iteration 18 RMS(Cart)= 0.00000165 RMS(Int)= 0.00503517 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00503545 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.00503561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088136 0.237568 -0.029352 2 6 0 1.133331 0.906466 0.484372 3 6 0 2.025165 0.653820 1.678662 4 1 0 2.973418 1.167004 1.452961 5 6 0 2.348498 -0.808371 2.049354 6 1 0 2.617588 -1.391061 1.159937 7 1 0 3.195777 -0.839187 2.742990 8 1 0 1.516590 -1.323129 2.540738 9 14 0 1.364757 1.662755 3.182908 10 6 0 -0.252465 0.911271 3.814438 11 1 0 -0.658103 1.490186 4.652619 12 1 0 -1.003024 0.912337 3.015809 13 1 0 -0.132136 -0.124058 4.153193 14 6 0 1.062183 3.457143 2.655360 15 1 0 0.708030 4.055773 3.502807 16 1 0 1.974887 3.932816 2.276614 17 1 0 0.305548 3.512641 1.864478 18 6 0 2.677383 1.637427 4.550820 19 6 0 3.919596 2.273853 4.360269 20 6 0 4.905832 2.263280 5.346863 21 6 0 4.671931 1.611681 6.559779 22 6 0 3.449866 0.974064 6.775303 23 6 0 2.468595 0.988573 5.781250 24 1 0 1.523251 0.486277 5.973336 25 1 0 3.259360 0.465884 7.717491 26 1 0 5.437496 1.602473 7.331497 27 1 0 5.854944 2.763978 5.171503 28 1 0 4.125262 2.792645 3.425183 29 6 0 -0.563004 -1.048958 0.400743 30 1 0 -1.629453 -0.885001 0.609766 31 1 0 -0.519197 -1.796228 -0.404102 32 1 0 -0.115247 -1.489971 1.291392 33 1 0 -0.380744 0.691944 -0.903954 34 1 0 1.360535 1.850748 -0.013566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343045 0.000000 3 C 2.615848 1.511796 0.000000 4 H 3.374309 2.095702 1.101582 0.000000 5 C 3.244109 2.620394 1.542711 2.155995 0.000000 6 H 3.234961 2.817453 2.191251 2.599265 1.096814 7 H 4.301478 3.521696 2.175360 2.395500 1.095428 8 H 3.328907 3.057224 2.215885 3.083240 1.094763 9 Si 3.738922 2.812050 1.927912 2.413768 2.891220 10 C 3.917219 3.606909 3.132957 4.006032 3.582973 11 H 4.903751 4.574302 4.091925 4.850793 4.593473 12 H 3.304383 3.312434 3.320350 4.280121 3.889418 13 H 4.203924 4.015424 3.373773 4.313068 3.323849 14 C 4.303732 3.350255 3.120881 3.216103 4.496272 15 H 5.238235 4.382918 4.078681 4.204621 5.335125 16 H 4.746806 3.616510 3.333451 3.053716 4.761311 17 H 3.789454 3.063015 3.341327 3.576155 4.783196 18 C 5.444427 4.410714 3.105184 3.147326 3.513890 19 C 6.172141 4.965440 3.661201 3.251585 4.160382 20 C 7.497826 6.302105 4.933994 4.483136 5.181559 21 C 8.143464 7.066087 5.634551 5.400210 5.621292 22 C 7.625417 6.704231 5.301705 5.347106 5.169592 23 C 6.324056 5.463203 4.140038 4.361280 4.143727 24 H 6.176866 5.518815 4.327148 4.795848 4.213642 25 H 8.373910 7.551961 6.166524 6.310124 5.880576 26 H 9.201126 8.117474 6.670719 6.388935 6.576862 27 H 8.166255 6.907473 5.596420 4.968004 5.899547 28 H 5.895814 4.599750 3.469195 2.803410 4.244656 29 C 1.504697 2.590024 3.351291 4.303944 3.354496 30 H 2.149126 3.295156 4.106914 5.109611 4.231121 31 H 2.155369 3.290105 4.100539 4.942448 3.901152 32 H 2.184061 2.820131 3.054044 4.077435 2.666295 33 H 1.091436 2.065403 3.529838 4.126879 4.292054 34 H 2.054653 1.091437 2.176696 2.284644 3.507509 6 7 8 9 10 6 H 0.000000 7 H 1.773393 0.000000 8 H 1.767321 1.759197 0.000000 9 Si 3.871407 3.131433 3.057930 0.000000 10 C 4.536994 4.012789 3.121603 1.891816 0.000000 11 H 5.588431 4.891324 4.135706 2.506350 1.096463 12 H 4.675333 4.557653 3.401684 2.489465 1.095969 13 H 4.257448 3.684439 2.599246 2.524845 1.095965 14 C 5.306662 4.797745 4.803189 1.894647 3.090830 15 H 6.229242 5.543180 5.523761 2.502032 3.302660 16 H 5.477564 4.947736 5.282495 2.519287 4.056567 17 H 5.467010 5.297510 5.030767 2.506443 3.298613 18 C 4.546802 3.109759 3.762015 1.895999 3.107020 19 C 5.036759 3.581971 4.692910 2.878684 4.422743 20 C 6.010043 4.396560 5.676585 4.193154 5.548359 21 C 6.511150 4.770080 5.892535 4.726867 5.681298 22 C 6.149702 4.428543 5.190972 4.210378 4.741089 23 C 5.200134 3.619465 4.092822 2.902475 3.358347 24 H 5.281172 3.871606 3.880299 3.032443 2.827477 25 H 6.845556 5.143240 5.747746 5.058109 5.269261 26 H 7.416285 5.660513 6.847190 5.813917 6.724814 27 H 6.620988 5.094275 6.515111 5.032791 6.524921 28 H 4.990773 3.810450 4.952474 2.992614 4.780752 29 C 3.287792 4.433798 2.996575 4.337060 3.948702 30 H 4.312325 5.275945 3.717284 4.698661 3.923342 31 H 3.528427 4.961970 3.611141 5.327334 5.019738 32 H 2.737783 3.673356 2.061940 3.963323 3.485764 33 H 4.193870 5.332547 4.418857 4.548811 4.725228 34 H 3.669690 4.266434 4.077047 3.202000 4.258873 11 12 13 14 15 11 H 0.000000 12 H 1.769753 0.000000 13 H 1.769703 1.768107 0.000000 14 C 3.288974 3.297126 4.061392 0.000000 15 H 3.125800 3.611933 4.312756 1.096334 0.000000 16 H 4.306330 4.305537 4.941591 1.096696 1.767369 17 H 3.576685 3.130416 4.319185 1.095933 1.772317 18 C 3.340285 4.053074 3.339811 3.084317 3.290149 19 C 4.653486 5.281428 4.712684 3.531530 3.771557 20 C 5.660125 6.494108 5.701347 4.841811 4.922917 21 C 5.662268 6.727103 5.646548 5.628544 5.570564 22 C 4.652696 5.828021 4.572972 5.370349 5.265342 23 C 3.361794 4.439100 3.263789 4.224100 4.206971 24 H 2.740516 3.912870 2.534903 4.477454 4.416945 25 H 5.078302 6.361843 4.955250 6.276973 6.095913 26 H 6.659228 7.783428 6.641034 6.667041 6.560900 27 H 6.656693 7.423430 6.724793 5.457290 5.562734 28 H 5.107208 5.477450 5.211774 3.227483 3.644036 29 C 4.953256 3.298313 3.888698 5.294288 6.107095 30 H 4.788496 3.067879 3.921335 5.503051 6.184235 31 H 6.032432 4.389329 4.869795 6.281638 7.142545 32 H 4.524807 3.087531 3.171106 5.265044 6.026892 33 H 5.620464 3.974965 5.128586 4.732555 5.649807 34 H 5.096880 3.955267 4.846628 3.129326 4.201521 16 17 18 19 20 16 H 0.000000 17 H 1.770055 0.000000 18 C 3.306709 4.044559 0.000000 19 C 3.297829 4.563432 1.408702 0.000000 20 C 4.561164 5.903433 2.447726 1.395041 0.000000 21 C 5.568413 6.687660 2.831042 2.417090 1.396588 22 C 5.582829 6.359820 2.446447 2.782532 2.412956 23 C 4.603780 5.137197 1.406613 2.403442 2.784546 24 H 5.074284 5.246369 2.163497 3.397040 3.871959 25 H 6.578194 7.229488 3.426224 3.869832 3.400203 26 H 6.555304 7.737825 3.918113 3.403376 2.158265 27 H 4.980101 6.503284 3.428011 2.154970 1.087319 28 H 2.691341 4.188605 2.167473 1.088958 2.140646 29 C 5.897276 4.868787 5.911000 6.841975 8.083514 30 H 6.243478 4.965661 6.359512 7.405172 8.663816 31 H 6.799165 5.831873 6.823442 7.679041 8.887302 32 H 5.894569 5.052883 5.310676 6.313821 7.466256 33 H 5.115492 4.011426 6.324606 6.979069 8.336047 34 H 3.155528 2.720649 4.755335 5.085100 6.439992 21 22 23 24 25 21 C 0.000000 22 C 1.395152 0.000000 23 C 2.418483 1.396870 0.000000 24 H 3.394796 2.143113 1.087600 0.000000 25 H 2.156039 1.087317 2.155816 2.461010 0.000000 26 H 1.087071 2.157527 3.405072 4.290899 2.486987 27 H 2.157456 3.400054 3.871849 4.959276 4.301203 28 H 3.393996 3.871266 3.398569 4.310786 4.958579 29 C 8.509834 7.799408 6.503228 6.145177 8.392855 30 H 9.019064 8.201796 6.859193 6.370858 8.731846 31 H 9.330449 8.658628 7.412192 7.074824 9.238772 32 H 7.764871 6.989620 5.742669 5.339554 7.517187 33 H 9.059953 8.586277 7.273147 7.138950 9.361131 34 H 7.364194 7.156998 5.962468 6.142576 8.080385 26 27 28 29 30 26 H 0.000000 27 H 2.487756 0.000000 28 H 4.289260 2.458099 0.000000 29 C 9.543136 8.859384 6.773846 0.000000 30 H 10.065335 9.494245 7.387043 1.099039 0.000000 31 H 10.337933 9.618343 7.569160 1.099139 1.758105 32 H 8.768070 8.294247 6.393418 1.090061 1.767321 33 H 10.124407 8.949207 6.592303 2.183161 2.517415 34 H 8.404356 6.922329 4.511749 3.504276 4.100353 31 32 33 34 31 H 0.000000 32 H 1.769651 0.000000 33 H 2.541657 3.106571 0.000000 34 H 4.121450 3.878306 2.273251 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1938926 0.3216136 0.3156917 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.7724826569 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007856 -0.007765 -0.004731 Rot= 1.000000 0.000255 0.000354 -0.000062 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) = -796.936311660 A.U. after 11 cycles NFock= 11 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 0.000022135 -0.000284373 -0.000341146 2 6 -0.001269156 0.000574410 0.001260741 3 6 -0.001547907 0.002888601 0.001142228 4 1 0.001368424 -0.003179493 -0.000866702 5 6 0.001124469 0.001101561 -0.001145274 6 1 -0.000013261 -0.000100126 -0.000014325 7 1 0.000015123 -0.000027346 -0.000057184 8 1 -0.000153051 0.000325922 -0.000187324 9 14 -0.001130995 -0.000608683 0.000620633 10 6 -0.000094873 0.000197992 0.000249674 11 1 -0.000079717 -0.000050739 0.000034953 12 1 0.000045782 0.000061216 0.000056874 13 1 0.000031295 -0.000003040 0.000001394 14 6 0.000066178 0.000010333 -0.000087080 15 1 0.000055691 -0.000044996 0.000034690 16 1 0.000001435 0.000066880 0.000008012 17 1 0.000030643 -0.000032656 0.000056075 18 6 0.000045681 0.000029220 -0.000038214 19 6 0.000007128 -0.000023499 0.000049164 20 6 0.000018820 -0.000006218 -0.000000771 21 6 0.000003024 -0.000005050 -0.000003982 22 6 -0.000013146 -0.000009511 -0.000014489 23 6 -0.000008819 -0.000029744 0.000015384 24 1 -0.000003011 -0.000000507 0.000000614 25 1 -0.000007040 -0.000009181 0.000000463 26 1 -0.000008078 -0.000007147 0.000002986 27 1 -0.000004804 -0.000005541 0.000009944 28 1 0.000019231 0.000021365 0.000009104 29 6 0.000376009 -0.000108638 -0.000377065 30 1 0.000087767 0.000039834 -0.000002647 31 1 -0.000027435 -0.000055571 0.000071587 32 1 0.000178339 -0.000072216 0.000175861 33 1 0.000025567 -0.000019412 -0.000009535 34 1 0.000838550 -0.000633648 -0.000654645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179493 RMS 0.000598977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001864666 RMS 0.000367222 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 --- 0.00048 0.00084 0.00111 0.00141 0.00165 Eigenvalues --- 0.00345 0.01068 0.01305 0.01914 0.01993 Eigenvalues --- 0.02072 0.02137 0.02148 0.02246 0.02337 Eigenvalues --- 0.02364 0.02468 0.02532 0.02891 0.02914 Eigenvalues --- 0.03226 0.03266 0.03734 0.04075 0.04826 Eigenvalues --- 0.05058 0.05189 0.05327 0.05432 0.05563 Eigenvalues --- 0.06927 0.06941 0.08382 0.09623 0.11755 Eigenvalues --- 0.12107 0.13088 0.13530 0.13799 0.14148 Eigenvalues --- 0.14699 0.14983 0.15168 0.15497 0.15757 Eigenvalues --- 0.15979 0.15994 0.16007 0.16028 0.16114 Eigenvalues --- 0.16198 0.16342 0.16547 0.16672 0.17329 Eigenvalues --- 0.17994 0.18682 0.19235 0.19797 0.20001 Eigenvalues --- 0.20372 0.21938 0.22015 0.23302 0.28252 Eigenvalues --- 0.29707 0.32617 0.33620 0.33786 0.33885 Eigenvalues --- 0.33961 0.34009 0.34074 0.34100 0.34128 Eigenvalues --- 0.34238 0.34324 0.34414 0.34532 0.34702 Eigenvalues --- 0.34808 0.34968 0.35110 0.35128 0.35135 Eigenvalues --- 0.35159 0.35173 0.41225 0.41403 0.42843 Eigenvalues --- 0.44541 0.45686 0.46072 0.46702 0.61518 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.30806397D-04 EMin= 4.77623281D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02908918 RMS(Int)= 0.00047903 Iteration 2 RMS(Cart)= 0.00070793 RMS(Int)= 0.00005145 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005145 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000347 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53799 -0.00006 0.00000 -0.00030 -0.00030 2.53769 R2 2.84347 -0.00010 0.00000 -0.00042 -0.00042 2.84304 R3 2.06252 -0.00002 0.00000 -0.00013 -0.00013 2.06238 R4 2.85688 -0.00035 0.00000 0.00124 0.00124 2.85812 R5 2.06252 -0.00008 0.00000 -0.00019 -0.00019 2.06232 R6 2.08169 -0.00013 0.00000 -0.00081 -0.00081 2.08088 R7 2.91530 -0.00136 0.00000 0.00106 0.00106 2.91636 R8 3.64323 0.00089 0.00000 -0.00065 -0.00065 3.64257 R9 2.07268 0.00006 0.00000 0.00005 0.00005 2.07273 R10 2.07006 -0.00002 0.00000 0.00010 0.00010 2.07015 R11 2.06880 -0.00012 0.00000 -0.00023 -0.00023 2.06857 R12 3.57501 0.00012 0.00000 0.00016 0.00016 3.57517 R13 3.58036 -0.00003 0.00000 -0.00049 -0.00049 3.57987 R14 3.58292 0.00005 0.00000 0.00039 0.00039 3.58331 R15 2.07202 0.00003 0.00000 0.00009 0.00009 2.07211 R16 2.07108 -0.00008 0.00000 -0.00022 -0.00022 2.07086 R17 2.07107 0.00001 0.00000 -0.00004 -0.00004 2.07103 R18 2.07177 -0.00002 0.00000 -0.00006 -0.00006 2.07171 R19 2.07245 0.00003 0.00000 -0.00003 -0.00003 2.07242 R20 2.07101 -0.00006 0.00000 0.00000 0.00000 2.07101 R21 2.66206 0.00004 0.00000 0.00001 0.00001 2.66207 R22 2.65811 0.00001 0.00000 0.00002 0.00002 2.65813 R23 2.63625 -0.00001 0.00000 -0.00002 -0.00002 2.63623 R24 2.05783 0.00001 0.00000 0.00005 0.00005 2.05788 R25 2.63917 -0.00002 0.00000 -0.00007 -0.00007 2.63910 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63646 0.00001 0.00000 0.00003 0.00003 2.63649 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63970 -0.00001 0.00000 0.00000 0.00000 2.63970 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05527 0.00000 0.00000 0.00002 0.00002 2.05529 R32 2.07688 -0.00008 0.00000 -0.00022 -0.00022 2.07667 R33 2.07707 -0.00002 0.00000 -0.00008 -0.00008 2.07699 R34 2.05992 0.00025 0.00000 0.00048 0.00048 2.06040 A1 2.28269 -0.00081 0.00000 -0.00381 -0.00382 2.27887 A2 2.01917 0.00041 0.00000 0.00205 0.00205 2.02121 A3 1.98132 0.00040 0.00000 0.00178 0.00177 1.98310 A4 2.31588 -0.00094 0.00000 -0.00448 -0.00459 2.31129 A5 2.00247 0.00059 0.00000 0.00273 0.00263 2.00510 A6 1.96296 0.00039 0.00000 0.00329 0.00319 1.96615 A7 1.84221 0.00049 0.00000 0.00206 0.00152 1.84373 A8 2.06219 -0.00092 0.00000 -0.01124 -0.01135 2.05084 A9 1.90376 0.00075 0.00000 0.01428 0.01424 1.91800 A10 1.88637 -0.00140 0.00000 -0.02748 -0.02755 1.85882 A11 1.78333 0.00119 0.00000 0.02416 0.02412 1.80744 A12 1.96095 0.00016 0.00000 0.00218 0.00230 1.96325 A13 1.93917 0.00019 0.00000 -0.00146 -0.00146 1.93771 A14 1.91870 0.00014 0.00000 0.00048 0.00048 1.91918 A15 1.97604 -0.00058 0.00000 0.00166 0.00166 1.97770 A16 1.88470 -0.00007 0.00000 0.00051 0.00051 1.88521 A17 1.87613 0.00012 0.00000 -0.00120 -0.00120 1.87493 A18 1.86535 0.00023 0.00000 0.00000 0.00000 1.86535 A19 1.92347 0.00039 0.00000 0.00518 0.00518 1.92865 A20 1.91038 -0.00011 0.00000 -0.00196 -0.00197 1.90841 A21 1.89524 -0.00017 0.00000 -0.00184 -0.00184 1.89340 A22 1.90990 -0.00009 0.00000 -0.00037 -0.00037 1.90953 A23 1.92375 -0.00010 0.00000 -0.00138 -0.00138 1.92238 A24 1.90086 0.00008 0.00000 0.00031 0.00030 1.90116 A25 1.94090 0.00014 0.00000 -0.00220 -0.00220 1.93870 A26 1.91962 -0.00004 0.00000 0.00224 0.00224 1.92186 A27 1.96555 -0.00006 0.00000 0.00020 0.00020 1.96575 A28 1.87882 -0.00005 0.00000 -0.00077 -0.00077 1.87805 A29 1.87875 -0.00004 0.00000 -0.00007 -0.00007 1.87868 A30 1.87690 0.00005 0.00000 0.00059 0.00058 1.87748 A31 1.93210 -0.00010 0.00000 0.00106 0.00106 1.93316 A32 1.95415 0.00010 0.00000 0.00004 0.00004 1.95419 A33 1.93816 -0.00004 0.00000 -0.00196 -0.00196 1.93620 A34 1.87440 -0.00002 0.00000 0.00028 0.00028 1.87468 A35 1.88299 0.00006 0.00000 0.00087 0.00087 1.88387 A36 1.87904 0.00000 0.00000 -0.00023 -0.00023 1.87881 A37 2.10234 0.00005 0.00000 -0.00101 -0.00101 2.10133 A38 2.13472 -0.00003 0.00000 0.00115 0.00115 2.13587 A39 2.04611 -0.00002 0.00000 -0.00014 -0.00014 2.04597 A40 2.12271 0.00002 0.00000 0.00020 0.00020 2.12291 A41 2.09201 0.00001 0.00000 -0.00001 -0.00001 2.09200 A42 2.06846 -0.00003 0.00000 -0.00019 -0.00019 2.06827 A43 2.09363 -0.00001 0.00000 -0.00009 -0.00009 2.09354 A44 2.09388 0.00000 0.00000 -0.00009 -0.00009 2.09378 A45 2.09567 0.00001 0.00000 0.00019 0.00019 2.09586 A46 2.08759 0.00000 0.00000 -0.00004 -0.00004 2.08755 A47 2.09734 0.00000 0.00000 0.00010 0.00010 2.09744 A48 2.09825 0.00000 0.00000 -0.00006 -0.00006 2.09820 A49 2.09514 0.00001 0.00000 0.00010 0.00010 2.09524 A50 2.09547 -0.00001 0.00000 -0.00009 -0.00009 2.09538 A51 2.09257 -0.00001 0.00000 -0.00001 -0.00001 2.09256 A52 2.12118 0.00000 0.00000 -0.00003 -0.00003 2.12115 A53 2.09042 0.00000 0.00000 0.00014 0.00014 2.09056 A54 2.07158 0.00000 0.00000 -0.00012 -0.00012 2.07147 A55 1.92486 -0.00005 0.00000 0.00036 0.00036 1.92522 A56 1.93344 0.00018 0.00000 0.00099 0.00099 1.93443 A57 1.98418 -0.00013 0.00000 -0.00090 -0.00090 1.98327 A58 1.85393 -0.00001 0.00000 0.00010 0.00010 1.85403 A59 1.87921 0.00006 0.00000 -0.00031 -0.00031 1.87890 A60 1.88269 -0.00005 0.00000 -0.00022 -0.00022 1.88247 D1 -0.02451 0.00007 0.00000 0.00975 0.00973 -0.01478 D2 -3.09401 -0.00080 0.00000 -0.01988 -0.01987 -3.11389 D3 3.11315 0.00028 0.00000 0.01526 0.01525 3.12841 D4 0.04365 -0.00059 0.00000 -0.01436 -0.01435 0.02930 D5 2.13809 0.00005 0.00000 0.01132 0.01132 2.14940 D6 -2.09765 0.00012 0.00000 0.01227 0.01227 -2.08538 D7 0.02566 0.00010 0.00000 0.01208 0.01208 0.03774 D8 -0.99965 -0.00016 0.00000 0.00589 0.00589 -0.99375 D9 1.04780 -0.00010 0.00000 0.00685 0.00685 1.05465 D10 -3.11207 -0.00011 0.00000 0.00666 0.00666 -3.10541 D11 2.70526 -0.00186 0.00000 0.00000 0.00000 2.70526 D12 0.59424 0.00017 0.00000 0.04148 0.04149 0.63574 D13 -1.67304 0.00002 0.00000 0.03432 0.03438 -1.63865 D14 -0.50719 -0.00100 0.00000 0.02911 0.02909 -0.47810 D15 -2.61820 0.00103 0.00000 0.07059 0.07059 -2.54761 D16 1.39770 0.00089 0.00000 0.06343 0.06348 1.46118 D17 0.79329 -0.00057 0.00000 -0.01582 -0.01571 0.77758 D18 2.87853 -0.00046 0.00000 -0.01580 -0.01569 2.86283 D19 -1.31993 -0.00045 0.00000 -0.01437 -0.01426 -1.33419 D20 -1.29488 0.00052 0.00000 0.01112 0.01100 -1.28388 D21 0.79036 0.00064 0.00000 0.01114 0.01102 0.80137 D22 2.87508 0.00064 0.00000 0.01257 0.01245 2.88754 D23 3.03400 -0.00017 0.00000 -0.00317 -0.00315 3.03085 D24 -1.16396 -0.00006 0.00000 -0.00314 -0.00313 -1.16708 D25 0.92077 -0.00006 0.00000 -0.00171 -0.00170 0.91908 D26 1.24116 -0.00059 0.00000 0.01115 0.01111 1.25227 D27 -0.86012 -0.00065 0.00000 0.00962 0.00958 -0.85054 D28 -2.93324 -0.00058 0.00000 0.01146 0.01142 -2.92182 D29 -3.09777 0.00078 0.00000 0.02972 0.02978 -3.06800 D30 1.08414 0.00072 0.00000 0.02818 0.02824 1.11238 D31 -0.98898 0.00079 0.00000 0.03003 0.03009 -0.95890 D32 -1.08022 -0.00012 0.00000 0.01215 0.01213 -1.06809 D33 3.10169 -0.00018 0.00000 0.01061 0.01060 3.11229 D34 1.02857 -0.00011 0.00000 0.01246 0.01244 1.04101 D35 -3.11293 -0.00004 0.00000 -0.01206 -0.01206 -3.12499 D36 -1.03332 -0.00004 0.00000 -0.01296 -0.01296 -1.04629 D37 1.05979 -0.00004 0.00000 -0.01054 -0.01054 1.04925 D38 -1.01137 0.00001 0.00000 -0.01149 -0.01149 -1.02286 D39 1.06824 0.00001 0.00000 -0.01239 -0.01239 1.05585 D40 -3.12183 0.00001 0.00000 -0.00997 -0.00997 -3.13179 D41 1.07863 -0.00001 0.00000 -0.01219 -0.01219 1.06644 D42 -3.12495 -0.00001 0.00000 -0.01310 -0.01310 -3.13804 D43 -1.03183 -0.00001 0.00000 -0.01067 -0.01067 -1.04250 D44 -3.11834 0.00020 0.00000 -0.00018 -0.00018 -3.11851 D45 -1.02739 0.00019 0.00000 0.00093 0.00093 -1.02646 D46 1.07363 0.00022 0.00000 -0.00069 -0.00069 1.07294 D47 1.05531 -0.00015 0.00000 -0.00509 -0.00509 1.05022 D48 -3.13693 -0.00017 0.00000 -0.00398 -0.00398 -3.14091 D49 -1.03591 -0.00014 0.00000 -0.00560 -0.00560 -1.04151 D50 -1.04870 -0.00002 0.00000 -0.00336 -0.00336 -1.05207 D51 1.04225 -0.00004 0.00000 -0.00226 -0.00226 1.03999 D52 -3.13992 -0.00001 0.00000 -0.00387 -0.00387 3.13939 D53 1.15134 -0.00016 0.00000 0.00119 0.00119 1.15253 D54 -1.98386 -0.00016 0.00000 0.00087 0.00087 -1.98299 D55 -3.02323 0.00016 0.00000 0.00555 0.00555 -3.01768 D56 0.12475 0.00016 0.00000 0.00523 0.00523 0.12998 D57 -0.92777 0.00003 0.00000 0.00445 0.00445 -0.92332 D58 2.22022 0.00003 0.00000 0.00412 0.00412 2.22434 D59 -3.13457 0.00000 0.00000 -0.00040 -0.00040 -3.13497 D60 0.01043 0.00001 0.00000 0.00010 0.00010 0.01053 D61 0.00095 0.00000 0.00000 -0.00008 -0.00009 0.00086 D62 -3.13724 0.00001 0.00000 0.00042 0.00042 -3.13682 D63 3.13561 0.00000 0.00000 0.00030 0.00030 3.13591 D64 -0.00917 0.00000 0.00000 0.00009 0.00009 -0.00907 D65 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D66 3.13862 0.00000 0.00000 -0.00022 -0.00022 3.13840 D67 -0.00128 0.00000 0.00000 0.00011 0.00011 -0.00117 D68 -3.14075 0.00000 0.00000 0.00035 0.00035 -3.14040 D69 3.13695 -0.00001 0.00000 -0.00038 -0.00038 3.13657 D70 -0.00252 0.00000 0.00000 -0.00015 -0.00015 -0.00266 D71 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D72 -3.14010 0.00000 0.00000 0.00022 0.00022 -3.13988 D73 3.13989 0.00000 0.00000 -0.00028 -0.00028 3.13962 D74 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00066 D75 0.00071 0.00000 0.00000 -0.00006 -0.00006 0.00065 D76 -3.13991 0.00000 0.00000 0.00035 0.00035 -3.13956 D77 3.14124 0.00000 0.00000 -0.00032 -0.00032 3.14093 D78 0.00063 0.00000 0.00000 0.00009 0.00009 0.00072 D79 -0.00104 0.00000 0.00000 0.00008 0.00008 -0.00096 D80 -3.13948 0.00000 0.00000 0.00028 0.00028 -3.13920 D81 3.13958 0.00000 0.00000 -0.00032 -0.00032 3.13925 D82 0.00114 0.00000 0.00000 -0.00012 -0.00012 0.00101 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.134219 0.001800 NO RMS Displacement 0.029218 0.001200 NO Predicted change in Energy=-1.689923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104641 0.243844 -0.039858 2 6 0 1.159064 0.902549 0.467724 3 6 0 2.030423 0.654684 1.678845 4 1 0 2.993760 1.139108 1.455574 5 6 0 2.350088 -0.811580 2.038807 6 1 0 2.621527 -1.386033 1.144724 7 1 0 3.194593 -0.850037 2.735517 8 1 0 1.516051 -1.330911 2.521421 9 14 0 1.360263 1.654170 3.184643 10 6 0 -0.252191 0.894886 3.819273 11 1 0 -0.650823 1.466422 4.665899 12 1 0 -1.009881 0.903254 3.027611 13 1 0 -0.128689 -0.143244 4.148096 14 6 0 1.047614 3.447031 2.658713 15 1 0 0.687373 4.043186 3.505299 16 1 0 1.957950 3.928723 2.281931 17 1 0 0.292890 3.496542 1.865611 18 6 0 2.673906 1.634410 4.551961 19 6 0 3.910182 2.282510 4.362101 20 6 0 4.897799 2.277598 5.347344 21 6 0 4.671339 1.619856 6.558313 22 6 0 3.455303 0.970558 6.773172 23 6 0 2.472581 0.979598 5.780487 24 1 0 1.531990 0.468344 5.972348 25 1 0 3.270514 0.457804 7.714025 26 1 0 5.437793 1.615084 7.329185 27 1 0 5.841979 2.787674 5.172396 28 1 0 4.109930 2.806625 3.428670 29 6 0 -0.581427 -1.011519 0.425777 30 1 0 -1.648585 -0.819205 0.604167 31 1 0 -0.534911 -1.791963 -0.346727 32 1 0 -0.161877 -1.424175 1.343646 33 1 0 -0.338143 0.676580 -0.938614 34 1 0 1.431561 1.814270 -0.066618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342885 0.000000 3 C 2.613688 1.512454 0.000000 4 H 3.374141 2.097121 1.101152 0.000000 5 C 3.236788 2.612485 1.543273 2.135336 0.000000 6 H 3.224043 2.799060 2.190712 2.571288 1.096841 7 H 4.295007 3.515370 2.176243 2.373876 1.095479 8 H 3.321458 3.055071 2.217454 3.069308 1.094640 9 Si 3.736712 2.826139 1.927566 2.433779 2.893548 10 C 3.929895 3.636562 3.138384 4.022800 3.585240 11 H 4.920323 4.606335 4.095179 4.867886 4.593079 12 H 3.329617 3.355197 3.335326 4.307676 3.899715 13 H 4.212272 4.036971 3.375744 4.317846 3.322666 14 C 4.293238 3.359649 3.118213 3.249852 4.496276 15 H 5.229026 4.394651 4.076967 4.237271 5.337038 16 H 4.733265 3.617637 3.329909 3.088321 4.762705 17 H 3.774426 3.071342 3.336174 3.608369 4.777235 18 C 5.442389 4.417166 3.103019 3.152022 3.521885 19 C 6.165675 4.963780 3.658302 3.255011 4.171928 20 C 7.492161 6.299174 4.930881 4.479665 5.194255 21 C 8.141498 7.067239 5.631625 5.392897 5.632586 22 C 7.627085 6.710888 5.299266 5.340251 5.178005 23 C 6.326523 5.473273 4.138181 4.359123 4.150120 24 H 6.183392 5.534301 4.326352 4.794574 4.216662 25 H 8.378020 7.560747 6.164412 6.301506 5.887837 26 H 9.199218 8.117566 6.667749 6.379589 6.588682 27 H 8.158168 6.900531 5.593076 4.964362 5.913317 28 H 5.885650 4.593508 3.466567 2.814171 4.256780 29 C 1.504474 2.587417 3.341882 4.297400 3.351957 30 H 2.149103 3.296354 4.106383 5.109918 4.248251 31 H 2.155853 3.285312 4.082886 4.928588 3.869772 32 H 2.183438 2.815275 3.039769 4.067063 2.677404 33 H 1.091366 2.066513 3.530110 4.128879 4.278579 34 H 2.056130 1.091334 2.179430 2.283282 3.488781 6 7 8 9 10 6 H 0.000000 7 H 1.773787 0.000000 8 H 1.766469 1.759141 0.000000 9 Si 3.872324 3.136484 3.061837 0.000000 10 C 4.540272 4.012431 3.124944 1.891898 0.000000 11 H 5.589585 4.886674 4.137536 2.504763 1.096511 12 H 4.687561 4.564750 3.409993 2.491208 1.095852 13 H 4.257753 3.679556 2.600345 2.525058 1.095944 14 C 5.303572 4.804187 4.802813 1.894387 3.090281 15 H 6.228137 5.551787 5.525906 2.502598 3.300477 16 H 5.475419 4.956973 5.283596 2.519069 4.056145 17 H 5.457268 5.298053 5.022998 2.504688 3.298867 18 C 4.553580 3.121388 3.775824 1.896208 3.105764 19 C 5.046816 3.601485 4.709222 2.878073 4.421031 20 C 6.022095 4.416408 5.695911 4.192863 5.547008 21 C 6.522580 4.784863 5.912644 4.727160 5.680587 22 C 6.158582 4.436800 5.209111 4.211183 4.740966 23 C 5.206602 3.625011 4.107908 2.903568 3.358262 24 H 5.285051 3.870329 3.891846 3.034299 2.828599 25 H 6.853950 5.147985 5.765481 5.059214 5.269685 26 H 7.428702 5.675434 6.868299 5.814207 6.724142 27 H 6.634251 5.116637 6.534834 5.032074 6.523228 28 H 5.001014 3.832686 4.966942 2.991382 4.778642 29 C 3.303946 4.429368 2.982139 4.299698 3.906225 30 H 4.341354 5.291501 3.735322 4.672217 3.901914 31 H 3.514584 4.929163 3.556021 5.285649 4.965344 32 H 2.790765 3.678700 2.052145 3.896459 3.393366 33 H 4.165851 5.320716 4.409071 4.565251 4.763668 34 H 3.622887 4.249562 4.073972 3.255981 4.333640 11 12 13 14 15 11 H 0.000000 12 H 1.769200 0.000000 13 H 1.769681 1.768373 0.000000 14 C 3.291853 3.292442 4.061037 0.000000 15 H 3.126895 3.601115 4.313391 1.096304 0.000000 16 H 4.307195 4.303199 4.941412 1.096678 1.767511 17 H 3.585191 3.126116 4.316887 1.095934 1.772855 18 C 3.330920 4.053210 3.343306 3.084608 3.293024 19 C 4.643389 5.281120 4.716202 3.528730 3.771019 20 C 5.648857 6.493895 5.706510 4.839446 4.923222 21 C 5.650680 6.727230 5.653135 5.628217 5.573634 22 C 4.641848 5.828518 4.580019 5.372026 5.270813 23 C 3.351859 4.439785 3.269874 4.226610 4.212958 24 H 2.732698 3.914298 2.541611 4.481893 4.424838 25 H 5.068063 6.362599 4.963031 6.279565 6.102536 26 H 6.647288 7.783491 6.648064 6.666559 6.563860 27 H 6.645203 7.422878 6.729661 5.453374 5.561068 28 H 5.098201 5.476872 5.213942 3.221914 3.639896 29 C 4.911583 3.258753 3.848966 5.245803 6.053376 30 H 4.766266 3.041035 3.914900 5.448984 6.125041 31 H 5.979709 4.344645 4.804864 6.243725 7.097960 32 H 4.430800 2.995292 3.083315 5.188538 5.940203 33 H 5.668526 4.029089 5.156608 4.747261 5.668693 34 H 5.182088 4.045348 4.902046 3.200117 4.275567 16 17 18 19 20 16 H 0.000000 17 H 1.769895 0.000000 18 C 3.305980 4.043915 0.000000 19 C 3.293681 4.559730 1.408708 0.000000 20 C 4.556938 5.900295 2.447862 1.395033 0.000000 21 C 5.566039 6.686869 2.831148 2.416985 1.396551 22 C 5.582478 6.361259 2.446439 2.782337 2.412910 23 C 4.604572 5.139291 1.406623 2.403351 2.784619 24 H 5.076893 5.250775 2.163603 3.397041 3.872041 25 H 6.578583 7.232158 3.426221 3.869641 3.400131 26 H 6.552634 7.736960 3.918216 3.403328 2.158289 27 H 4.974180 6.498439 3.428067 2.154903 1.087317 28 H 2.684238 4.181977 2.167495 1.088985 2.140542 29 C 5.856598 4.812501 5.884176 6.820544 8.066105 30 H 6.193934 4.897575 6.347380 7.392063 8.656967 31 H 6.771295 5.792061 6.784812 7.650701 8.859916 32 H 5.833316 4.969177 5.262119 6.279511 7.438620 33 H 5.120585 4.026669 6.335321 6.980319 8.336163 34 H 3.203697 2.803590 4.786130 5.096701 6.445189 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418570 1.396871 0.000000 24 H 3.394826 2.143052 1.087613 0.000000 25 H 2.156003 1.087321 2.155814 2.460897 0.000000 26 H 1.087069 2.157506 3.405112 4.290841 2.486865 27 H 2.157535 3.400090 3.871919 4.959356 4.301232 28 H 3.393857 3.871095 3.398527 4.310873 4.958412 29 C 8.492566 7.779026 6.477996 6.117269 8.373465 30 H 9.018998 8.204240 6.856675 6.371123 8.739472 31 H 9.296511 8.616628 7.366770 7.022234 9.193390 32 H 7.734265 6.949712 5.692456 5.279744 7.476957 33 H 9.065792 8.599320 7.289603 7.162552 9.377549 34 H 7.377239 7.182625 5.997419 6.187948 8.109263 26 27 28 29 30 26 H 0.000000 27 H 2.487985 0.000000 28 H 4.289173 2.457831 0.000000 29 C 9.528226 8.844456 6.753105 0.000000 30 H 10.068187 9.486140 7.367833 1.098924 0.000000 31 H 10.305376 9.596797 7.548190 1.099098 1.758046 32 H 8.741858 8.273167 6.363595 1.090316 1.767234 33 H 10.129103 8.943996 6.587534 2.184131 2.516904 34 H 8.413528 6.917121 4.513919 3.504234 4.107609 31 32 33 34 31 H 0.000000 32 H 1.769683 0.000000 33 H 2.546125 3.106920 0.000000 34 H 4.117085 3.874973 2.277404 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1941929 0.3217711 0.3164943 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.8883961774 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001306 0.002444 -0.001903 Rot= 1.000000 -0.000588 -0.000088 -0.000715 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) = -796.936490726 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 0.000311114 -0.000294901 -0.000282322 2 6 -0.000472284 0.000391088 0.000325104 3 6 -0.000013922 0.000342342 0.000182740 4 1 0.000155117 -0.000402174 -0.000181220 5 6 0.000025568 -0.000015395 -0.000116538 6 1 0.000033974 -0.000001546 0.000016283 7 1 -0.000001944 -0.000009134 -0.000003769 8 1 -0.000101555 0.000064024 -0.000072793 9 14 -0.000013991 0.000002256 0.000026628 10 6 -0.000010802 0.000041668 0.000040451 11 1 -0.000011021 -0.000023204 0.000008214 12 1 0.000025452 0.000028575 0.000005207 13 1 0.000001223 0.000000007 -0.000005963 14 6 -0.000022684 0.000006292 -0.000021094 15 1 0.000002953 -0.000003061 0.000013280 16 1 0.000002115 0.000004863 0.000010115 17 1 0.000015714 0.000009267 0.000015001 18 6 0.000017500 -0.000003710 -0.000010766 19 6 0.000024579 0.000022585 0.000016438 20 6 -0.000010222 -0.000014561 -0.000019086 21 6 -0.000014109 -0.000022079 0.000026423 22 6 -0.000005028 -0.000001087 0.000014590 23 6 -0.000017360 0.000005088 -0.000016429 24 1 -0.000006872 -0.000011879 -0.000004974 25 1 -0.000004147 -0.000022351 -0.000005619 26 1 -0.000001461 -0.000012895 0.000001627 27 1 0.000002628 -0.000012327 0.000021075 28 1 -0.000001000 -0.000028265 0.000024028 29 6 -0.000006504 -0.000005391 -0.000002004 30 1 -0.000000477 -0.000003154 -0.000016060 31 1 0.000025456 0.000012417 -0.000002378 32 1 0.000015446 0.000003639 0.000096486 33 1 0.000012833 0.000008755 -0.000008059 34 1 0.000043710 -0.000055755 -0.000074617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472284 RMS 0.000107925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409133 RMS 0.000082966 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= -1.79D-04 DEPred=-1.69D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.9872D-01 4.4460D-01 Trust test= 1.06D+00 RLast= 1.48D-01 DXMaxT set to 4.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00083 0.00110 0.00141 0.00166 Eigenvalues --- 0.00350 0.00999 0.01303 0.01918 0.01993 Eigenvalues --- 0.02072 0.02137 0.02148 0.02246 0.02338 Eigenvalues --- 0.02365 0.02467 0.02532 0.02889 0.02953 Eigenvalues --- 0.03230 0.03289 0.03751 0.04076 0.04783 Eigenvalues --- 0.05061 0.05181 0.05314 0.05430 0.05558 Eigenvalues --- 0.06922 0.06946 0.08363 0.09612 0.11751 Eigenvalues --- 0.12166 0.13091 0.13513 0.13801 0.14159 Eigenvalues --- 0.14706 0.14994 0.15181 0.15493 0.15757 Eigenvalues --- 0.15979 0.15994 0.16008 0.16031 0.16121 Eigenvalues --- 0.16210 0.16342 0.16560 0.16622 0.17341 Eigenvalues --- 0.17980 0.18651 0.19231 0.19796 0.19997 Eigenvalues --- 0.20375 0.21938 0.22015 0.23303 0.28344 Eigenvalues --- 0.29440 0.32620 0.33612 0.33785 0.33886 Eigenvalues --- 0.33961 0.34008 0.34074 0.34100 0.34129 Eigenvalues --- 0.34235 0.34324 0.34415 0.34530 0.34701 Eigenvalues --- 0.34808 0.34966 0.35109 0.35128 0.35135 Eigenvalues --- 0.35159 0.35173 0.41219 0.41404 0.42713 Eigenvalues --- 0.44327 0.45684 0.46047 0.46696 0.61458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.27190511D-05 EMin= 4.77332894D-04 Quartic linear search produced a step of 0.09928. Iteration 1 RMS(Cart)= 0.01775130 RMS(Int)= 0.00023792 Iteration 2 RMS(Cart)= 0.00026547 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000648 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53769 -0.00005 -0.00003 -0.00013 -0.00016 2.53753 R2 2.84304 0.00004 -0.00004 0.00007 0.00003 2.84307 R3 2.06238 0.00000 -0.00001 0.00002 0.00001 2.06239 R4 2.85812 0.00000 0.00012 0.00046 0.00058 2.85871 R5 2.06232 0.00000 -0.00002 0.00001 -0.00001 2.06232 R6 2.08088 -0.00001 -0.00008 0.00004 -0.00005 2.08083 R7 2.91636 -0.00008 0.00011 0.00034 0.00044 2.91680 R8 3.64257 0.00009 -0.00006 -0.00019 -0.00025 3.64232 R9 2.07273 0.00000 0.00001 -0.00001 0.00000 2.07272 R10 2.07015 0.00000 0.00001 0.00000 0.00001 2.07017 R11 2.06857 0.00001 -0.00002 -0.00015 -0.00017 2.06840 R12 3.57517 0.00000 0.00002 0.00016 0.00017 3.57534 R13 3.57987 0.00001 -0.00005 -0.00003 -0.00008 3.57980 R14 3.58331 0.00001 0.00004 0.00006 0.00010 3.58342 R15 2.07211 0.00000 0.00001 -0.00004 -0.00004 2.07207 R16 2.07086 -0.00002 -0.00002 0.00002 0.00000 2.07086 R17 2.07103 0.00000 0.00000 0.00005 0.00005 2.07108 R18 2.07171 0.00001 -0.00001 -0.00002 -0.00002 2.07169 R19 2.07242 0.00000 0.00000 -0.00002 -0.00002 2.07240 R20 2.07101 -0.00002 0.00000 -0.00003 -0.00003 2.07099 R21 2.66207 0.00001 0.00000 -0.00008 -0.00007 2.66200 R22 2.65813 -0.00001 0.00000 0.00015 0.00015 2.65828 R23 2.63623 0.00000 0.00000 0.00002 0.00002 2.63625 R24 2.05788 -0.00003 0.00001 -0.00019 -0.00018 2.05770 R25 2.63910 0.00002 -0.00001 -0.00004 -0.00004 2.63906 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 -0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05426 0.00000 0.00000 -0.00001 -0.00001 2.05425 R29 2.63970 0.00000 0.00000 -0.00004 -0.00004 2.63966 R30 2.05474 0.00000 0.00000 -0.00001 0.00000 2.05473 R31 2.05529 0.00000 0.00000 0.00003 0.00003 2.05532 R32 2.07667 0.00000 -0.00002 -0.00026 -0.00029 2.07638 R33 2.07699 0.00000 -0.00001 0.00026 0.00025 2.07724 R34 2.06040 0.00009 0.00005 0.00021 0.00026 2.06066 A1 2.27887 -0.00021 -0.00038 -0.00038 -0.00076 2.27811 A2 2.02121 0.00010 0.00020 0.00028 0.00048 2.02169 A3 1.98310 0.00011 0.00018 0.00011 0.00028 1.98338 A4 2.31129 -0.00041 -0.00046 -0.00127 -0.00174 2.30955 A5 2.00510 0.00018 0.00026 0.00045 0.00069 2.00579 A6 1.96615 0.00024 0.00032 0.00098 0.00128 1.96743 A7 1.84373 0.00006 0.00015 -0.00047 -0.00038 1.84334 A8 2.05084 -0.00037 -0.00113 -0.00208 -0.00322 2.04761 A9 1.91800 0.00034 0.00141 0.00279 0.00421 1.92221 A10 1.85882 -0.00004 -0.00274 0.00050 -0.00224 1.85657 A11 1.80744 0.00007 0.00239 -0.00102 0.00137 1.80882 A12 1.96325 -0.00002 0.00023 0.00019 0.00043 1.96368 A13 1.93771 0.00004 -0.00015 -0.00029 -0.00044 1.93727 A14 1.91918 0.00004 0.00005 0.00041 0.00046 1.91963 A15 1.97770 -0.00017 0.00016 -0.00063 -0.00047 1.97724 A16 1.88521 -0.00003 0.00005 0.00005 0.00010 1.88531 A17 1.87493 0.00004 -0.00012 -0.00012 -0.00024 1.87469 A18 1.86535 0.00008 0.00000 0.00063 0.00063 1.86598 A19 1.92865 0.00004 0.00051 0.00004 0.00056 1.92921 A20 1.90841 0.00004 -0.00020 0.00083 0.00063 1.90904 A21 1.89340 -0.00006 -0.00018 -0.00010 -0.00028 1.89312 A22 1.90953 -0.00004 -0.00004 -0.00093 -0.00097 1.90856 A23 1.92238 -0.00003 -0.00014 -0.00065 -0.00079 1.92159 A24 1.90116 0.00005 0.00003 0.00085 0.00088 1.90204 A25 1.93870 0.00004 -0.00022 0.00027 0.00005 1.93875 A26 1.92186 -0.00003 0.00022 -0.00035 -0.00012 1.92173 A27 1.96575 -0.00001 0.00002 0.00037 0.00039 1.96614 A28 1.87805 0.00000 -0.00008 0.00006 -0.00002 1.87803 A29 1.87868 -0.00002 -0.00001 -0.00011 -0.00012 1.87856 A30 1.87748 0.00002 0.00006 -0.00026 -0.00020 1.87728 A31 1.93316 -0.00002 0.00011 -0.00009 0.00002 1.93318 A32 1.95419 0.00001 0.00000 0.00067 0.00067 1.95487 A33 1.93620 0.00001 -0.00019 -0.00067 -0.00086 1.93533 A34 1.87468 0.00000 0.00003 0.00016 0.00019 1.87486 A35 1.88387 0.00000 0.00009 0.00013 0.00021 1.88408 A36 1.87881 0.00000 -0.00002 -0.00019 -0.00021 1.87861 A37 2.10133 0.00011 -0.00010 0.00103 0.00093 2.10227 A38 2.13587 -0.00010 0.00011 -0.00088 -0.00077 2.13510 A39 2.04597 0.00000 -0.00001 -0.00016 -0.00017 2.04579 A40 2.12291 -0.00001 0.00002 0.00004 0.00006 2.12297 A41 2.09200 0.00000 0.00000 0.00002 0.00002 2.09201 A42 2.06827 0.00001 -0.00002 -0.00006 -0.00008 2.06819 A43 2.09354 0.00001 -0.00001 0.00009 0.00008 2.09362 A44 2.09378 0.00001 -0.00001 -0.00002 -0.00003 2.09375 A45 2.09586 -0.00002 0.00002 -0.00007 -0.00005 2.09581 A46 2.08755 0.00000 0.00000 -0.00007 -0.00008 2.08748 A47 2.09744 0.00000 0.00001 -0.00002 -0.00001 2.09743 A48 2.09820 0.00001 -0.00001 0.00009 0.00009 2.09828 A49 2.09524 -0.00001 0.00001 -0.00004 -0.00003 2.09522 A50 2.09538 0.00001 -0.00001 0.00005 0.00004 2.09542 A51 2.09256 0.00000 0.00000 -0.00002 -0.00002 2.09254 A52 2.12115 0.00002 0.00000 0.00014 0.00013 2.12129 A53 2.09056 -0.00001 0.00001 -0.00001 0.00001 2.09057 A54 2.07147 -0.00001 -0.00001 -0.00013 -0.00014 2.07133 A55 1.92522 0.00002 0.00004 -0.00074 -0.00070 1.92452 A56 1.93443 -0.00001 0.00010 0.00097 0.00107 1.93550 A57 1.98327 -0.00002 -0.00009 0.00000 -0.00009 1.98318 A58 1.85403 0.00001 0.00001 -0.00008 -0.00007 1.85396 A59 1.87890 -0.00001 -0.00003 -0.00034 -0.00037 1.87853 A60 1.88247 0.00002 -0.00002 0.00016 0.00014 1.88262 D1 -0.01478 0.00016 0.00097 0.00583 0.00679 -0.00798 D2 -3.11389 -0.00009 -0.00197 0.00046 -0.00151 -3.11539 D3 3.12841 0.00016 0.00151 0.00613 0.00764 3.13605 D4 0.02930 -0.00008 -0.00143 0.00076 -0.00066 0.02864 D5 2.14940 0.00002 0.00112 0.03120 0.03233 2.18173 D6 -2.08538 0.00003 0.00122 0.03125 0.03246 -2.05292 D7 0.03774 0.00003 0.00120 0.03219 0.03338 0.07113 D8 -0.99375 0.00001 0.00059 0.03091 0.03149 -0.96226 D9 1.05465 0.00002 0.00068 0.03095 0.03163 1.08628 D10 -3.10541 0.00003 0.00066 0.03189 0.03255 -3.07286 D11 2.70526 -0.00040 0.00000 0.00000 0.00000 2.70526 D12 0.63574 -0.00017 0.00412 0.00096 0.00508 0.64082 D13 -1.63865 -0.00014 0.00341 -0.00017 0.00325 -1.63540 D14 -0.47810 -0.00016 0.00289 0.00526 0.00815 -0.46994 D15 -2.54761 0.00007 0.00701 0.00623 0.01323 -2.53438 D16 1.46118 0.00010 0.00630 0.00509 0.01140 1.47258 D17 0.77758 -0.00010 -0.00156 0.00289 0.00134 0.77892 D18 2.86283 -0.00008 -0.00156 0.00303 0.00149 2.86432 D19 -1.33419 -0.00007 -0.00142 0.00371 0.00230 -1.33189 D20 -1.28388 0.00008 0.00109 0.00439 0.00547 -1.27841 D21 0.80137 0.00010 0.00109 0.00454 0.00562 0.80699 D22 2.88754 0.00012 0.00124 0.00521 0.00643 2.89397 D23 3.03085 0.00003 -0.00031 0.00522 0.00491 3.03575 D24 -1.16708 0.00005 -0.00031 0.00537 0.00506 -1.16203 D25 0.91908 0.00007 -0.00017 0.00604 0.00587 0.92495 D26 1.25227 -0.00015 0.00110 0.00254 0.00364 1.25591 D27 -0.85054 -0.00015 0.00095 0.00314 0.00409 -0.84645 D28 -2.92182 -0.00020 0.00113 0.00170 0.00283 -2.91898 D29 -3.06800 0.00009 0.00296 0.00266 0.00562 -3.06238 D30 1.11238 0.00009 0.00280 0.00325 0.00606 1.11844 D31 -0.95890 0.00004 0.00299 0.00182 0.00481 -0.95409 D32 -1.06809 0.00007 0.00120 0.00276 0.00396 -1.06413 D33 3.11229 0.00007 0.00105 0.00335 0.00440 3.11669 D34 1.04101 0.00002 0.00124 0.00192 0.00315 1.04416 D35 -3.12499 -0.00005 -0.00120 -0.00841 -0.00961 -3.13460 D36 -1.04629 -0.00004 -0.00129 -0.00839 -0.00968 -1.05597 D37 1.04925 -0.00005 -0.00105 -0.00872 -0.00977 1.03949 D38 -1.02286 0.00000 -0.00114 -0.00795 -0.00909 -1.03195 D39 1.05585 0.00001 -0.00123 -0.00794 -0.00917 1.04669 D40 -3.13179 0.00000 -0.00099 -0.00826 -0.00925 -3.14105 D41 1.06644 0.00002 -0.00121 -0.00790 -0.00911 1.05733 D42 -3.13804 0.00002 -0.00130 -0.00788 -0.00918 3.13597 D43 -1.04250 0.00002 -0.00106 -0.00820 -0.00926 -1.05176 D44 -3.11851 0.00002 -0.00002 -0.00363 -0.00365 -3.12216 D45 -1.02646 0.00001 0.00009 -0.00304 -0.00295 -1.02941 D46 1.07294 0.00002 -0.00007 -0.00329 -0.00336 1.06959 D47 1.05022 -0.00003 -0.00051 -0.00362 -0.00412 1.04610 D48 -3.14091 -0.00003 -0.00040 -0.00303 -0.00343 3.13885 D49 -1.04151 -0.00002 -0.00056 -0.00328 -0.00383 -1.04534 D50 -1.05207 0.00001 -0.00033 -0.00277 -0.00311 -1.05518 D51 1.03999 0.00000 -0.00022 -0.00219 -0.00241 1.03758 D52 3.13939 0.00001 -0.00038 -0.00244 -0.00282 3.13657 D53 1.15253 0.00002 0.00012 0.01781 0.01793 1.17046 D54 -1.98299 0.00003 0.00009 0.01954 0.01963 -1.96337 D55 -3.01768 0.00001 0.00055 0.01740 0.01795 -2.99973 D56 0.12998 0.00003 0.00052 0.01913 0.01965 0.14963 D57 -0.92332 -0.00003 0.00044 0.01639 0.01683 -0.90649 D58 2.22434 -0.00001 0.00041 0.01812 0.01853 2.24287 D59 -3.13497 0.00002 -0.00004 0.00192 0.00189 -3.13308 D60 0.01053 0.00001 0.00001 0.00174 0.00175 0.01228 D61 0.00086 0.00000 -0.00001 0.00028 0.00027 0.00113 D62 -3.13682 -0.00001 0.00004 0.00009 0.00013 -3.13669 D63 3.13591 -0.00002 0.00003 -0.00209 -0.00206 3.13385 D64 -0.00907 0.00000 0.00001 -0.00176 -0.00175 -0.01082 D65 0.00020 -0.00001 0.00000 -0.00041 -0.00041 -0.00021 D66 3.13840 0.00001 -0.00002 -0.00008 -0.00010 3.13830 D67 -0.00117 0.00000 0.00001 -0.00006 -0.00005 -0.00122 D68 -3.14040 0.00000 0.00003 0.00006 0.00009 -3.14031 D69 3.13657 0.00001 -0.00004 0.00012 0.00009 3.13665 D70 -0.00266 0.00001 -0.00001 0.00025 0.00023 -0.00243 D71 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00036 D72 -3.13988 -0.00001 0.00002 -0.00012 -0.00010 -3.13998 D73 3.13962 0.00000 -0.00003 -0.00015 -0.00018 3.13944 D74 -0.00066 0.00000 0.00000 -0.00024 -0.00025 -0.00090 D75 0.00065 0.00000 -0.00001 -0.00010 -0.00011 0.00054 D76 -3.13956 -0.00001 0.00003 -0.00035 -0.00031 -3.13987 D77 3.14093 0.00000 -0.00003 -0.00001 -0.00004 3.14088 D78 0.00072 -0.00001 0.00001 -0.00026 -0.00025 0.00047 D79 -0.00096 0.00000 0.00001 0.00033 0.00034 -0.00062 D80 -3.13920 -0.00001 0.00003 0.00001 0.00003 -3.13916 D81 3.13925 0.00001 -0.00003 0.00058 0.00054 3.13980 D82 0.00101 0.00000 -0.00001 0.00025 0.00024 0.00125 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.067791 0.001800 NO RMS Displacement 0.017763 0.001200 NO Predicted change in Energy=-7.718189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109128 0.240653 -0.042935 2 6 0 1.164573 0.898210 0.463790 3 6 0 2.029811 0.652303 1.680072 4 1 0 2.996346 1.130771 1.457896 5 6 0 2.343580 -0.815185 2.041242 6 1 0 2.618994 -1.389457 1.148262 7 1 0 3.183560 -0.856655 2.743240 8 1 0 1.504743 -1.332467 2.517492 9 14 0 1.361092 1.655567 3.183825 10 6 0 -0.251733 0.899550 3.821676 11 1 0 -0.644027 1.467931 4.673347 12 1 0 -1.012963 0.915758 3.033544 13 1 0 -0.131612 -0.141033 4.144021 14 6 0 1.048350 3.447498 2.654930 15 1 0 0.685416 4.044383 3.499834 16 1 0 1.958729 3.929880 2.279171 17 1 0 0.295373 3.494510 1.860039 18 6 0 2.675121 1.636446 4.550855 19 6 0 3.904192 2.300275 4.369023 20 6 0 4.892115 2.293759 5.353965 21 6 0 4.673294 1.618526 6.556657 22 6 0 3.464427 0.953439 6.763600 23 6 0 2.481326 0.964387 5.771342 24 1 0 1.546407 0.440589 5.957089 25 1 0 3.285587 0.426713 7.697858 26 1 0 5.440083 1.612408 7.327179 27 1 0 5.830581 2.816339 5.185285 28 1 0 4.098039 2.838083 3.442273 29 6 0 -0.587618 -1.004679 0.433698 30 1 0 -1.660487 -0.811547 0.571373 31 1 0 -0.513435 -1.806298 -0.314773 32 1 0 -0.197751 -1.390017 1.376357 33 1 0 -0.324763 0.664911 -0.950035 34 1 0 1.448107 1.801093 -0.079730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342802 0.000000 3 C 2.612897 1.512762 0.000000 4 H 3.373549 2.097075 1.101128 0.000000 5 C 3.232856 2.610389 1.543507 2.133809 0.000000 6 H 3.221123 2.795937 2.190603 2.567064 1.096838 7 H 4.291735 3.514506 2.176790 2.374241 1.095485 8 H 3.313341 3.051119 2.217268 3.068414 1.094551 9 Si 3.739168 2.830335 1.927433 2.434809 2.894027 10 C 3.936951 3.644355 3.138956 4.023796 3.584119 11 H 4.931203 4.616924 4.095651 4.868790 4.589814 12 H 3.343587 3.368324 3.340624 4.313172 3.904767 13 H 4.211204 4.037848 3.372266 4.314727 3.317037 14 C 4.294702 3.363550 3.118770 3.254966 4.497187 15 H 5.229884 4.398359 4.077394 4.242528 5.337827 16 H 4.735356 3.621783 3.332639 3.096151 4.766588 17 H 3.774067 3.073401 3.334488 3.611681 4.775087 18 C 5.443846 4.419371 3.102637 3.150442 3.523999 19 C 6.173324 4.972136 3.668729 3.265973 4.190485 20 C 7.497916 6.305231 4.938082 4.486183 5.209098 21 C 8.141545 7.067743 5.630512 5.389565 5.633781 22 C 7.622009 6.706712 5.290658 5.329263 5.165753 23 C 6.321149 5.468850 4.127923 4.347268 4.135154 24 H 6.173008 5.525535 4.309452 4.777175 4.188831 25 H 8.369252 7.553327 6.151554 6.286214 5.867452 26 H 9.198879 8.117645 6.666451 6.375916 6.589588 27 H 8.167219 6.909657 5.604946 4.976691 5.935668 28 H 5.899553 4.608653 3.487198 2.840139 4.288051 29 C 1.504488 2.586903 3.339157 4.295803 3.348436 30 H 2.148495 3.303908 4.121937 5.122950 4.265334 31 H 2.156731 3.276620 4.061062 4.907881 3.833490 32 H 2.183495 2.815083 3.037326 4.069801 2.689027 33 H 1.091369 2.066749 3.530105 4.128549 4.272993 34 H 2.056500 1.091331 2.180597 2.282689 3.485011 6 7 8 9 10 6 H 0.000000 7 H 1.773857 0.000000 8 H 1.766237 1.759485 0.000000 9 Si 3.872726 3.134767 3.064797 0.000000 10 C 4.541780 4.006060 3.125380 1.891989 0.000000 11 H 5.589114 4.876416 4.136079 2.504873 1.096492 12 H 4.696745 4.564704 3.414625 2.491192 1.095849 13 H 4.254288 3.669423 2.596684 2.525453 1.095969 14 C 5.304064 4.805481 4.803670 1.894347 3.089264 15 H 6.228582 5.552777 5.526917 2.502567 3.297242 16 H 5.478161 4.962508 5.287267 2.519537 4.055658 17 H 5.455179 5.296632 5.019415 2.503972 3.298661 18 C 4.553776 3.121142 3.784018 1.896262 3.105027 19 C 5.063512 3.623353 4.730998 2.878837 4.419653 20 C 6.034990 4.433977 5.715714 4.193438 5.545350 21 C 6.520647 4.784137 5.921395 4.727372 5.679166 22 C 6.142959 4.417988 5.205302 4.210914 4.740007 23 C 5.189643 3.602600 4.100828 2.903084 3.357828 24 H 5.255884 3.833005 3.869921 3.033398 2.829124 25 H 6.829350 5.119148 5.753461 5.058681 5.268870 26 H 7.426220 5.674562 6.876938 5.814414 6.722610 27 H 6.655867 5.144044 6.560685 5.032849 6.521354 28 H 5.032112 3.869884 4.997388 2.992660 4.777276 29 C 3.307720 4.424667 2.971130 4.293900 3.900936 30 H 4.356688 5.308844 3.751988 4.694837 3.934071 31 H 3.482289 4.890914 3.509883 5.266740 4.949779 32 H 2.825965 3.685934 2.050362 3.869434 3.350316 33 H 4.158002 5.316368 4.400040 4.572997 4.778034 34 H 3.613662 4.247891 4.070377 3.267956 4.350081 11 12 13 14 15 11 H 0.000000 12 H 1.769170 0.000000 13 H 1.769610 1.768261 0.000000 14 C 3.294971 3.286650 4.060450 0.000000 15 H 3.127724 3.590295 4.312797 1.096292 0.000000 16 H 4.309015 4.299415 4.941611 1.096667 1.767613 17 H 3.592242 3.120709 4.314634 1.095919 1.772970 18 C 3.325680 4.052602 3.347042 3.085583 3.295715 19 C 4.633758 5.280039 4.722110 3.522793 3.762702 20 C 5.638626 6.492549 5.712268 4.836365 4.919228 21 C 5.642999 6.726048 5.657205 5.631059 5.579616 22 C 4.638239 5.827672 4.581655 5.379491 5.284790 23 C 3.350668 4.439364 3.270714 4.234534 4.227460 24 H 2.738874 3.914496 2.537961 4.493752 4.445980 25 H 5.066919 6.361802 4.962795 6.289792 6.121424 26 H 6.639284 7.782186 6.652130 6.669691 6.570383 27 H 6.633313 7.421341 6.736321 5.447090 5.551717 28 H 5.087244 5.475831 5.220874 3.208098 3.620009 29 C 4.908320 3.260091 3.836707 5.237570 6.042751 30 H 4.801604 3.076549 3.943458 5.460629 6.136710 31 H 5.968163 4.344001 4.774907 6.233834 7.086533 32 H 4.386020 2.954223 3.037153 5.156459 5.901004 33 H 5.689393 4.050363 5.161033 4.756469 5.678259 34 H 5.203822 4.066099 4.909932 3.216958 4.292706 16 17 18 19 20 16 H 0.000000 17 H 1.769738 0.000000 18 C 3.306600 4.044267 0.000000 19 C 3.287540 4.554643 1.408669 0.000000 20 C 4.553680 5.897403 2.447879 1.395043 0.000000 21 C 5.568492 6.689075 2.831299 2.417032 1.396528 22 C 5.588956 6.367485 2.446578 2.782330 2.412845 23 C 4.611129 5.145698 1.406701 2.403257 2.784482 24 H 5.086476 5.260926 2.163692 3.396989 3.871919 25 H 6.587481 7.241056 3.426332 3.869632 3.400092 26 H 6.555371 7.739507 3.918363 3.403353 2.158259 27 H 4.967566 6.492743 3.428058 2.154897 1.087319 28 H 2.668609 4.170687 2.167390 1.088889 2.140424 29 C 5.851455 4.801752 5.879794 6.825383 8.069461 30 H 6.204549 4.901854 6.373887 7.421000 8.686352 31 H 6.763422 5.786411 6.759712 7.636578 8.841099 32 H 5.810920 4.933126 5.243120 6.276961 7.436283 33 H 5.128560 4.035804 6.340581 6.989338 8.343223 34 H 3.218211 2.821198 4.793223 5.106167 6.452050 21 22 23 24 25 21 C 0.000000 22 C 1.395179 0.000000 23 C 2.418541 1.396848 0.000000 24 H 3.394766 2.142960 1.087630 0.000000 25 H 2.156035 1.087319 2.155782 2.460735 0.000000 26 H 1.087064 2.157562 3.405114 4.290806 2.486992 27 H 2.157483 3.400024 3.871783 4.959235 4.301201 28 H 3.393763 3.870990 3.398391 4.310812 4.958305 29 C 8.488169 7.766657 6.464215 6.095138 8.355753 30 H 9.046859 8.229435 6.881005 6.392022 8.762632 31 H 9.265426 8.575716 7.327079 6.973356 9.144461 32 H 7.721004 6.922841 5.660085 5.232237 7.442817 33 H 9.068647 8.598917 7.289768 7.159606 9.374295 34 H 7.380839 7.184374 6.000221 6.189007 8.109015 26 27 28 29 30 26 H 0.000000 27 H 2.487901 0.000000 28 H 4.289039 2.457696 0.000000 29 C 9.523780 8.852741 6.765628 0.000000 30 H 10.096265 9.516609 7.397464 1.098773 0.000000 31 H 10.272845 9.584673 7.546612 1.099229 1.757985 32 H 8.729949 8.279019 6.371707 1.090453 1.766982 33 H 10.131311 8.953159 6.601228 2.184340 2.505747 34 H 8.416280 6.925113 4.527912 3.504303 4.112563 31 32 33 34 31 H 0.000000 32 H 1.769991 0.000000 33 H 2.558521 3.106600 0.000000 34 H 4.112927 3.874561 2.278466 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1935271 0.3220973 0.3163059 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.8669186341 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000418 0.001112 -0.000119 Rot= 1.000000 -0.000191 -0.000173 -0.000223 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) = -796.936499892 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 0.000226939 -0.000199929 -0.000255561 2 6 -0.000239602 0.000252941 0.000207773 3 6 0.000079702 0.000146671 0.000017986 4 1 0.000061795 -0.000180070 -0.000085122 5 6 -0.000062359 -0.000017562 -0.000012515 6 1 0.000031335 0.000010631 0.000015335 7 1 -0.000002322 -0.000012163 0.000009221 8 1 -0.000028426 0.000006670 -0.000049517 9 14 0.000015747 0.000047544 0.000037526 10 6 -0.000028453 -0.000008268 -0.000013304 11 1 0.000001100 0.000001525 0.000004652 12 1 0.000012571 0.000008222 -0.000003346 13 1 0.000004698 0.000019683 0.000005097 14 6 0.000041309 -0.000031566 -0.000032343 15 1 -0.000001682 0.000005818 0.000007687 16 1 -0.000001946 0.000008962 0.000005816 17 1 0.000000316 0.000021946 0.000009572 18 6 -0.000016001 -0.000016607 0.000036071 19 6 0.000028022 -0.000005747 0.000003288 20 6 -0.000003380 -0.000009026 -0.000007485 21 6 -0.000014708 -0.000023269 0.000013498 22 6 -0.000004381 -0.000000830 0.000013087 23 6 -0.000023200 -0.000008295 -0.000024951 24 1 -0.000002946 0.000000756 -0.000007304 25 1 -0.000009173 -0.000008603 0.000002075 26 1 -0.000003785 -0.000013836 0.000007757 27 1 0.000000885 -0.000012567 0.000015686 28 1 0.000004267 -0.000010299 -0.000014414 29 6 -0.000079114 -0.000061061 0.000033709 30 1 -0.000006735 0.000026562 0.000013167 31 1 0.000026869 0.000018558 0.000016680 32 1 0.000010845 0.000017328 0.000018317 33 1 0.000014742 0.000023754 0.000012649 34 1 -0.000032929 0.000002127 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255561 RMS 0.000065307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234411 RMS 0.000041286 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= -9.17D-06 DEPred=-7.72D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.9872D-01 3.0219D-01 Trust test= 1.19D+00 RLast= 1.01D-01 DXMaxT set to 4.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00050 0.00087 0.00108 0.00138 0.00173 Eigenvalues --- 0.00337 0.00862 0.01299 0.01991 0.02016 Eigenvalues --- 0.02073 0.02137 0.02148 0.02246 0.02337 Eigenvalues --- 0.02365 0.02469 0.02531 0.02871 0.02957 Eigenvalues --- 0.03225 0.03310 0.03759 0.04072 0.04723 Eigenvalues --- 0.05062 0.05149 0.05300 0.05432 0.05571 Eigenvalues --- 0.06929 0.06948 0.08312 0.09590 0.11750 Eigenvalues --- 0.11955 0.13099 0.13470 0.13796 0.14160 Eigenvalues --- 0.14700 0.14991 0.15186 0.15449 0.15757 Eigenvalues --- 0.15978 0.15993 0.16006 0.16031 0.16125 Eigenvalues --- 0.16164 0.16356 0.16523 0.16606 0.17345 Eigenvalues --- 0.17974 0.18630 0.19213 0.19797 0.19998 Eigenvalues --- 0.20376 0.21931 0.22015 0.23310 0.28101 Eigenvalues --- 0.28834 0.32633 0.33604 0.33784 0.33886 Eigenvalues --- 0.33960 0.34006 0.34074 0.34099 0.34130 Eigenvalues --- 0.34231 0.34325 0.34417 0.34525 0.34698 Eigenvalues --- 0.34810 0.34964 0.35114 0.35128 0.35136 Eigenvalues --- 0.35159 0.35174 0.41143 0.41400 0.42111 Eigenvalues --- 0.43889 0.45682 0.46010 0.46684 0.61294 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.31835418D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18991 -0.18991 Iteration 1 RMS(Cart)= 0.01193863 RMS(Int)= 0.00003979 Iteration 2 RMS(Cart)= 0.00006212 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 0.00001 -0.00003 0.00006 0.00003 2.53756 R2 2.84307 0.00008 0.00001 0.00025 0.00025 2.84332 R3 2.06239 -0.00001 0.00000 -0.00005 -0.00005 2.06234 R4 2.85871 0.00000 0.00011 0.00023 0.00034 2.85904 R5 2.06232 -0.00001 0.00000 0.00002 0.00002 2.06234 R6 2.08083 -0.00001 -0.00001 -0.00002 -0.00003 2.08080 R7 2.91680 -0.00001 0.00008 0.00022 0.00030 2.91711 R8 3.64232 0.00003 -0.00005 -0.00002 -0.00007 3.64225 R9 2.07272 -0.00001 0.00000 0.00000 0.00000 2.07272 R10 2.07017 0.00001 0.00000 -0.00006 -0.00006 2.07011 R11 2.06840 -0.00001 -0.00003 -0.00014 -0.00017 2.06823 R12 3.57534 0.00001 0.00003 -0.00004 -0.00001 3.57533 R13 3.57980 0.00000 -0.00001 0.00000 -0.00001 3.57979 R14 3.58342 -0.00001 0.00002 -0.00001 0.00001 3.58342 R15 2.07207 0.00000 -0.00001 0.00001 0.00001 2.07208 R16 2.07086 -0.00001 0.00000 -0.00006 -0.00006 2.07079 R17 2.07108 -0.00001 0.00001 0.00002 0.00003 2.07111 R18 2.07169 0.00001 0.00000 0.00000 0.00000 2.07169 R19 2.07240 -0.00001 0.00000 -0.00001 -0.00001 2.07239 R20 2.07099 0.00000 -0.00001 0.00002 0.00001 2.07100 R21 2.66200 0.00001 -0.00001 0.00004 0.00002 2.66202 R22 2.65828 -0.00002 0.00003 -0.00007 -0.00005 2.65823 R23 2.63625 0.00000 0.00000 -0.00002 -0.00002 2.63623 R24 2.05770 0.00001 -0.00003 0.00008 0.00004 2.05774 R25 2.63906 0.00002 -0.00001 0.00008 0.00007 2.63913 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63651 -0.00001 0.00000 -0.00003 -0.00003 2.63648 R28 2.05425 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63966 0.00000 -0.00001 0.00001 0.00000 2.63966 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05532 0.00000 0.00001 -0.00003 -0.00002 2.05530 R32 2.07638 0.00001 -0.00005 -0.00003 -0.00009 2.07629 R33 2.07724 -0.00002 0.00005 -0.00003 0.00002 2.07726 R34 2.06066 0.00002 0.00005 0.00001 0.00006 2.06071 A1 2.27811 -0.00013 -0.00014 -0.00049 -0.00063 2.27748 A2 2.02169 0.00004 0.00009 0.00009 0.00019 2.02188 A3 1.98338 0.00008 0.00005 0.00039 0.00045 1.98383 A4 2.30955 -0.00023 -0.00033 -0.00093 -0.00126 2.30829 A5 2.00579 0.00009 0.00013 0.00018 0.00031 2.00609 A6 1.96743 0.00015 0.00024 0.00081 0.00105 1.96848 A7 1.84334 0.00005 -0.00007 0.00004 -0.00004 1.84331 A8 2.04761 -0.00016 -0.00061 -0.00130 -0.00191 2.04570 A9 1.92221 0.00011 0.00080 0.00052 0.00132 1.92353 A10 1.85657 -0.00002 -0.00043 -0.00037 -0.00079 1.85578 A11 1.80882 0.00002 0.00026 0.00075 0.00101 1.80983 A12 1.96368 0.00002 0.00008 0.00053 0.00061 1.96429 A13 1.93727 0.00000 -0.00008 -0.00018 -0.00026 1.93701 A14 1.91963 0.00002 0.00009 0.00033 0.00041 1.92005 A15 1.97724 -0.00003 -0.00009 -0.00020 -0.00028 1.97695 A16 1.88531 -0.00002 0.00002 -0.00005 -0.00004 1.88528 A17 1.87469 0.00001 -0.00005 -0.00003 -0.00008 1.87461 A18 1.86598 0.00002 0.00012 0.00014 0.00026 1.86624 A19 1.92921 0.00001 0.00011 0.00028 0.00039 1.92960 A20 1.90904 0.00000 0.00012 -0.00040 -0.00028 1.90876 A21 1.89312 -0.00002 -0.00005 -0.00016 -0.00022 1.89290 A22 1.90856 0.00000 -0.00018 0.00021 0.00003 1.90859 A23 1.92159 -0.00003 -0.00015 -0.00039 -0.00054 1.92104 A24 1.90204 0.00003 0.00017 0.00046 0.00063 1.90266 A25 1.93875 0.00000 0.00001 0.00041 0.00042 1.93918 A26 1.92173 -0.00001 -0.00002 -0.00010 -0.00012 1.92161 A27 1.96614 -0.00001 0.00007 -0.00041 -0.00034 1.96579 A28 1.87803 0.00001 0.00000 -0.00001 -0.00002 1.87801 A29 1.87856 0.00000 -0.00002 -0.00005 -0.00007 1.87849 A30 1.87728 0.00001 -0.00004 0.00018 0.00014 1.87742 A31 1.93318 -0.00001 0.00000 0.00004 0.00004 1.93322 A32 1.95487 0.00002 0.00013 -0.00044 -0.00031 1.95456 A33 1.93533 0.00002 -0.00016 0.00033 0.00016 1.93550 A34 1.87486 0.00000 0.00004 -0.00003 0.00000 1.87487 A35 1.88408 -0.00001 0.00004 -0.00006 -0.00002 1.88406 A36 1.87861 -0.00001 -0.00004 0.00017 0.00013 1.87873 A37 2.10227 0.00005 0.00018 0.00035 0.00053 2.10280 A38 2.13510 -0.00007 -0.00015 -0.00046 -0.00061 2.13450 A39 2.04579 0.00002 -0.00003 0.00011 0.00007 2.04587 A40 2.12297 -0.00002 0.00001 -0.00013 -0.00011 2.12286 A41 2.09201 0.00000 0.00000 -0.00001 -0.00001 2.09201 A42 2.06819 0.00002 -0.00001 0.00014 0.00012 2.06832 A43 2.09362 0.00000 0.00002 0.00003 0.00005 2.09367 A44 2.09375 0.00001 -0.00001 0.00010 0.00009 2.09385 A45 2.09581 -0.00001 -0.00001 -0.00013 -0.00014 2.09566 A46 2.08748 0.00001 -0.00001 0.00004 0.00003 2.08750 A47 2.09743 0.00000 0.00000 -0.00006 -0.00006 2.09737 A48 2.09828 0.00000 0.00002 0.00002 0.00003 2.09831 A49 2.09522 -0.00001 0.00000 -0.00007 -0.00007 2.09515 A50 2.09542 0.00000 0.00001 0.00006 0.00007 2.09549 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 A52 2.12129 0.00000 0.00003 0.00001 0.00004 2.12132 A53 2.09057 -0.00001 0.00000 -0.00004 -0.00004 2.09052 A54 2.07133 0.00000 -0.00003 0.00003 0.00001 2.07133 A55 1.92452 0.00000 -0.00013 -0.00021 -0.00035 1.92417 A56 1.93550 0.00000 0.00020 0.00047 0.00067 1.93617 A57 1.98318 -0.00003 -0.00002 -0.00039 -0.00041 1.98277 A58 1.85396 0.00003 -0.00001 0.00033 0.00031 1.85427 A59 1.87853 0.00000 -0.00007 -0.00018 -0.00025 1.87827 A60 1.88262 0.00001 0.00003 0.00003 0.00006 1.88267 D1 -0.00798 0.00010 0.00129 0.00378 0.00507 -0.00291 D2 -3.11539 0.00000 -0.00029 0.00121 0.00093 -3.11447 D3 3.13605 0.00007 0.00145 0.00199 0.00344 3.13949 D4 0.02864 -0.00003 -0.00013 -0.00058 -0.00070 0.02793 D5 2.18173 -0.00003 0.00614 0.00450 0.01064 2.19237 D6 -2.05292 0.00000 0.00617 0.00505 0.01122 -2.04170 D7 0.07113 -0.00001 0.00634 0.00516 0.01150 0.08263 D8 -0.96226 0.00000 0.00598 0.00626 0.01224 -0.95002 D9 1.08628 0.00004 0.00601 0.00681 0.01282 1.09910 D10 -3.07286 0.00002 0.00618 0.00692 0.01310 -3.05976 D11 2.70526 -0.00019 0.00000 0.00000 0.00000 2.70526 D12 0.64082 -0.00010 0.00096 0.00121 0.00217 0.64299 D13 -1.63540 -0.00009 0.00062 0.00112 0.00174 -1.63367 D14 -0.46994 -0.00009 0.00155 0.00252 0.00407 -0.46588 D15 -2.53438 0.00000 0.00251 0.00373 0.00624 -2.52815 D16 1.47258 0.00001 0.00216 0.00364 0.00580 1.47838 D17 0.77892 -0.00001 0.00025 0.00252 0.00277 0.78169 D18 2.86432 -0.00001 0.00028 0.00255 0.00283 2.86715 D19 -1.33189 0.00000 0.00044 0.00282 0.00326 -1.32862 D20 -1.27841 0.00004 0.00104 0.00352 0.00456 -1.27385 D21 0.80699 0.00004 0.00107 0.00355 0.00462 0.81161 D22 2.89397 0.00005 0.00122 0.00383 0.00505 2.89902 D23 3.03575 0.00002 0.00093 0.00257 0.00350 3.03926 D24 -1.16203 0.00001 0.00096 0.00260 0.00356 -1.15847 D25 0.92495 0.00003 0.00112 0.00288 0.00399 0.92894 D26 1.25591 -0.00008 0.00069 -0.00855 -0.00786 1.24806 D27 -0.84645 -0.00009 0.00078 -0.00873 -0.00796 -0.85441 D28 -2.91898 -0.00012 0.00054 -0.00896 -0.00843 -2.92741 D29 -3.06238 0.00003 0.00107 -0.00791 -0.00684 -3.06922 D30 1.11844 0.00003 0.00115 -0.00810 -0.00695 1.11150 D31 -0.95409 0.00000 0.00091 -0.00833 -0.00741 -0.96150 D32 -1.06413 0.00003 0.00075 -0.00767 -0.00692 -1.07105 D33 3.11669 0.00002 0.00084 -0.00786 -0.00702 3.10967 D34 1.04416 -0.00001 0.00060 -0.00809 -0.00749 1.03667 D35 -3.13460 -0.00001 -0.00182 0.00124 -0.00059 -3.13519 D36 -1.05597 -0.00001 -0.00184 0.00142 -0.00042 -1.05639 D37 1.03949 -0.00001 -0.00185 0.00130 -0.00056 1.03893 D38 -1.03195 -0.00001 -0.00173 0.00106 -0.00067 -1.03262 D39 1.04669 0.00000 -0.00174 0.00124 -0.00050 1.04618 D40 -3.14105 0.00000 -0.00176 0.00111 -0.00064 3.14150 D41 1.05733 0.00001 -0.00173 0.00151 -0.00022 1.05712 D42 3.13597 0.00002 -0.00174 0.00169 -0.00005 3.13592 D43 -1.05176 0.00002 -0.00176 0.00157 -0.00019 -1.05195 D44 -3.12216 0.00000 -0.00069 -0.00033 -0.00102 -3.12318 D45 -1.02941 0.00000 -0.00056 -0.00064 -0.00120 -1.03060 D46 1.06959 0.00001 -0.00064 -0.00049 -0.00113 1.06846 D47 1.04610 -0.00001 -0.00078 -0.00056 -0.00134 1.04476 D48 3.13885 -0.00001 -0.00065 -0.00087 -0.00152 3.13733 D49 -1.04534 0.00000 -0.00073 -0.00072 -0.00145 -1.04679 D50 -1.05518 0.00000 -0.00059 -0.00049 -0.00108 -1.05625 D51 1.03758 0.00000 -0.00046 -0.00080 -0.00125 1.03632 D52 3.13657 0.00001 -0.00054 -0.00065 -0.00119 3.13538 D53 1.17046 -0.00001 0.00340 -0.01476 -0.01136 1.15910 D54 -1.96337 0.00000 0.00373 -0.01529 -0.01156 -1.97492 D55 -2.99973 -0.00002 0.00341 -0.01476 -0.01135 -3.01108 D56 0.14963 -0.00001 0.00373 -0.01528 -0.01155 0.13808 D57 -0.90649 -0.00002 0.00320 -0.01445 -0.01126 -0.91774 D58 2.24287 0.00000 0.00352 -0.01497 -0.01146 2.23142 D59 -3.13308 0.00001 0.00036 -0.00073 -0.00037 -3.13345 D60 0.01228 0.00000 0.00033 -0.00114 -0.00081 0.01147 D61 0.00113 0.00000 0.00005 -0.00023 -0.00018 0.00095 D62 -3.13669 -0.00001 0.00002 -0.00065 -0.00062 -3.13732 D63 3.13385 -0.00001 -0.00039 0.00070 0.00031 3.13416 D64 -0.01082 -0.00001 -0.00033 0.00100 0.00067 -0.01015 D65 -0.00021 0.00000 -0.00008 0.00019 0.00011 -0.00010 D66 3.13830 0.00001 -0.00002 0.00050 0.00048 3.13878 D67 -0.00122 0.00000 -0.00001 0.00018 0.00017 -0.00106 D68 -3.14031 0.00000 0.00002 0.00000 0.00002 -3.14028 D69 3.13665 0.00001 0.00002 0.00059 0.00060 3.13725 D70 -0.00243 0.00001 0.00004 0.00041 0.00046 -0.00197 D71 0.00036 0.00000 -0.00001 -0.00007 -0.00007 0.00028 D72 -3.13998 0.00000 -0.00002 -0.00011 -0.00012 -3.14011 D73 3.13944 0.00000 -0.00003 0.00011 0.00007 3.13951 D74 -0.00090 0.00000 -0.00005 0.00007 0.00002 -0.00088 D75 0.00054 0.00000 -0.00002 0.00003 0.00001 0.00055 D76 -3.13987 0.00000 -0.00006 -0.00023 -0.00029 -3.14016 D77 3.14088 0.00000 -0.00001 0.00006 0.00006 3.14094 D78 0.00047 0.00000 -0.00005 -0.00020 -0.00024 0.00023 D79 -0.00062 0.00000 0.00006 -0.00009 -0.00003 -0.00064 D80 -3.13916 0.00000 0.00001 -0.00039 -0.00039 -3.13955 D81 3.13980 0.00000 0.00010 0.00017 0.00027 3.14007 D82 0.00125 0.00000 0.00005 -0.00013 -0.00009 0.00117 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.045489 0.001800 NO RMS Displacement 0.011939 0.001200 NO Predicted change in Energy=-2.458487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105883 0.235415 -0.039865 2 6 0 1.159060 0.900782 0.461405 3 6 0 2.029631 0.661386 1.675400 4 1 0 2.992683 1.145073 1.449510 5 6 0 2.353784 -0.804768 2.033487 6 1 0 2.632940 -1.375016 1.139092 7 1 0 3.194129 -0.842264 2.735225 8 1 0 1.518443 -1.328734 2.508368 9 14 0 1.360037 1.659428 3.182189 10 6 0 -0.252456 0.900893 3.817872 11 1 0 -0.644973 1.465943 4.671658 12 1 0 -1.013755 0.919600 3.029907 13 1 0 -0.131675 -0.140773 4.136502 14 6 0 1.046597 3.452757 2.658495 15 1 0 0.682143 4.046763 3.504774 16 1 0 1.957289 3.936766 2.285611 17 1 0 0.294676 3.501852 1.862722 18 6 0 2.673676 1.635702 4.549525 19 6 0 3.908331 2.288551 4.365671 20 6 0 4.895318 2.278258 5.351507 21 6 0 4.670008 1.610089 6.556988 22 6 0 3.455578 0.955866 6.765877 23 6 0 2.473414 0.970585 5.772739 24 1 0 1.534210 0.455017 5.959810 25 1 0 3.271753 0.434472 7.702158 26 1 0 5.436179 1.601033 7.328098 27 1 0 5.838254 2.792267 5.181428 28 1 0 4.107465 2.820203 3.436469 29 6 0 -0.584051 -1.010283 0.446045 30 1 0 -1.659329 -0.824154 0.573845 31 1 0 -0.497835 -1.820322 -0.292016 32 1 0 -0.198032 -1.380862 1.396210 33 1 0 -0.332263 0.652944 -0.948011 34 1 0 1.437474 1.802175 -0.087234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342820 0.000000 3 C 2.612353 1.512940 0.000000 4 H 3.373326 2.097189 1.101112 0.000000 5 C 3.230144 2.609159 1.543667 2.133331 0.000000 6 H 3.220162 2.794788 2.190558 2.564493 1.096838 7 H 4.289496 3.514253 2.177211 2.375532 1.095455 8 H 3.306868 3.047943 2.217144 3.068271 1.094463 9 Si 3.739297 2.831713 1.927396 2.435626 2.894705 10 C 3.931081 3.641187 3.139343 4.024884 3.589680 11 H 4.927112 4.615211 4.096142 4.870086 4.594412 12 H 3.338443 3.364325 3.341192 4.312777 3.912368 13 H 4.199999 4.032018 3.372199 4.316821 3.322811 14 C 4.303182 3.369336 3.118427 3.251816 4.497321 15 H 5.236689 4.403037 4.077145 4.240579 5.338204 16 H 4.747161 3.630715 3.332523 3.092678 4.764758 17 H 3.784850 3.078378 3.333678 3.606161 4.776617 18 C 5.442138 4.421186 3.102367 3.154771 3.519755 19 C 6.171120 4.972694 3.662614 3.263427 4.174245 20 C 7.495251 6.306358 4.933579 4.486615 5.193621 21 C 8.138761 7.070077 5.630411 5.395924 5.626588 22 C 7.619556 6.709947 5.294620 5.339835 5.168104 23 C 6.319181 5.471989 4.132885 4.357798 4.141039 24 H 6.171260 5.529186 4.317893 4.790212 4.204138 25 H 8.366677 7.557077 6.157611 6.299083 5.874710 26 H 9.195860 8.120072 6.666371 6.382505 6.581941 27 H 8.164525 6.910223 5.598080 4.973705 5.915212 28 H 5.897345 4.607415 3.475522 2.827863 4.264291 29 C 1.504621 2.586667 3.337233 4.294826 3.345607 30 H 2.148325 3.306261 4.126582 5.126973 4.270364 31 H 2.157339 3.273737 4.051874 4.900020 3.817204 32 H 2.183352 2.814509 3.034997 4.069871 2.692540 33 H 1.091344 2.066863 3.530000 4.128627 4.269556 34 H 2.056724 1.091342 2.181497 2.282989 3.483279 6 7 8 9 10 6 H 0.000000 7 H 1.773809 0.000000 8 H 1.766116 1.759557 0.000000 9 Si 3.873291 3.134029 3.067286 0.000000 10 C 4.547652 4.011193 3.134026 1.891984 0.000000 11 H 5.594175 4.880194 4.143720 2.505198 1.096496 12 H 4.705192 4.571356 3.426228 2.491069 1.095817 13 H 4.260390 3.676498 2.604796 2.525202 1.095984 14 C 5.304005 4.802603 4.807062 1.894342 3.089289 15 H 6.228784 5.550213 5.530659 2.502592 3.296665 16 H 5.475951 4.956920 5.288450 2.519291 4.055530 17 H 5.456644 5.295228 5.024841 2.504099 3.299538 18 C 4.549411 3.114944 3.780049 1.896265 3.104434 19 C 5.045707 3.601450 4.716555 2.879276 4.420162 20 C 6.017409 4.413234 5.700625 4.193698 5.545156 21 C 6.512611 4.774738 5.912730 4.727326 5.677708 22 C 6.145768 4.421288 5.205601 4.210596 4.737434 23 C 5.195959 3.610034 4.105480 2.902597 3.355106 24 H 5.272149 3.851781 3.885161 3.032511 2.824692 25 H 6.837848 5.128987 5.758338 5.058192 5.265480 26 H 7.417467 5.664890 6.867459 5.814371 6.721046 27 H 6.631800 5.117140 6.541305 5.033360 6.521759 28 H 5.005201 3.839218 4.977760 2.993396 4.778926 29 C 3.310949 4.420772 2.962274 4.288743 3.889957 30 H 4.364233 5.312998 3.754359 4.699809 3.934308 31 H 3.471040 4.873539 3.485568 5.256467 4.935219 32 H 2.842631 3.686436 2.045947 3.854953 3.327734 33 H 4.154642 5.313880 4.393031 4.575526 4.772996 34 H 3.609371 4.247961 4.067714 3.273453 4.349485 11 12 13 14 15 11 H 0.000000 12 H 1.769135 0.000000 13 H 1.769578 1.768335 0.000000 14 C 3.295704 3.286318 4.060332 0.000000 15 H 3.127856 3.588971 4.312405 1.096292 0.000000 16 H 4.309286 4.299345 4.941244 1.096662 1.767612 17 H 3.594159 3.121271 4.315155 1.095924 1.772961 18 C 3.325232 4.052060 3.346110 3.086271 3.297108 19 C 4.637120 5.280646 4.719723 3.529780 3.773690 20 C 5.640644 6.492528 5.709519 4.841943 4.928374 21 C 5.641300 6.724748 5.655124 5.632298 5.581797 22 C 4.632543 5.825266 4.580897 5.376639 5.280188 23 C 3.343964 4.436900 3.270915 4.230308 4.220804 24 H 2.725829 3.910537 2.540589 4.485855 4.433267 25 H 5.058518 6.358527 4.962674 6.284895 6.113326 26 H 6.637419 7.780774 6.649901 6.671020 6.572691 27 H 6.637110 7.421991 6.733101 5.455403 5.565106 28 H 5.093660 5.477634 5.218020 3.220913 3.638948 29 C 4.898083 3.253527 3.818398 5.241439 6.044235 30 H 4.802659 3.080533 3.936147 5.473552 6.148061 31 H 5.954766 4.336878 4.750444 6.236677 7.087357 32 H 4.362639 2.937090 3.008558 5.148431 5.888961 33 H 5.686778 4.044672 5.150000 4.769392 5.689844 34 H 5.205448 4.062515 4.906854 3.227419 4.302467 16 17 18 19 20 16 H 0.000000 17 H 1.769822 0.000000 18 C 3.306570 4.044881 0.000000 19 C 3.293907 4.560192 1.408682 0.000000 20 C 4.558769 5.902093 2.447804 1.395034 0.000000 21 C 5.569284 6.690174 2.831237 2.417091 1.396567 22 C 5.586002 6.365083 2.446583 2.782449 2.412885 23 C 4.607024 5.142222 1.406677 2.403302 2.784432 24 H 5.079499 5.254120 2.163633 3.396995 3.871858 25 H 6.582770 7.236769 3.426332 3.869752 3.400158 26 H 6.556294 7.740704 3.918302 3.403377 2.158258 27 H 4.975693 6.499891 3.428046 2.154946 1.087318 28 H 2.682246 4.180752 2.167414 1.088910 2.140511 29 C 5.857961 4.810249 5.869632 6.813756 8.056150 30 H 6.219037 4.918705 6.374312 7.420627 8.684147 31 H 6.768741 5.796249 6.741150 7.615194 8.816678 32 H 5.806342 4.929634 5.223961 6.256557 7.414563 33 H 5.146052 4.050870 6.342270 6.992358 8.345848 34 H 3.233741 2.827936 4.801608 5.115668 6.462448 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418478 1.396848 0.000000 24 H 3.394708 2.142953 1.087617 0.000000 25 H 2.156063 1.087320 2.155787 2.460743 0.000000 26 H 1.087066 2.157571 3.405082 4.290796 2.487072 27 H 2.157431 3.399999 3.871734 4.959174 4.301187 28 H 3.393887 3.871132 3.398436 4.310800 4.958450 29 C 8.474380 7.754007 6.453341 6.085700 8.343004 30 H 9.043453 8.226300 6.879619 6.390899 8.758570 31 H 9.240301 8.552809 7.307444 6.956414 9.121442 32 H 7.699171 6.902354 5.640917 5.215128 7.422926 33 H 9.069942 8.599045 7.289802 7.158275 9.373478 34 H 7.391336 7.194033 6.008660 6.196042 8.118486 26 27 28 29 30 26 H 0.000000 27 H 2.487749 0.000000 28 H 4.289129 2.457904 0.000000 29 C 9.509196 8.839075 6.754672 0.000000 30 H 10.091962 9.514309 7.398099 1.098726 0.000000 31 H 10.246186 9.559319 7.526278 1.099240 1.758162 32 H 8.707660 8.257096 6.352079 1.090483 1.766804 33 H 10.132511 8.956674 6.605442 2.184746 2.501793 34 H 8.427173 6.935845 4.536708 3.504407 4.113978 31 32 33 34 31 H 0.000000 32 H 1.770060 0.000000 33 H 2.564135 3.106406 0.000000 34 H 4.112157 3.873914 2.278955 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1912637 0.3223306 0.3168184 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.9817708660 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001657 0.002338 -0.001132 Rot= 1.000000 -0.000044 0.000048 0.000244 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) = -796.936502060 A.U. after 9 cycles NFock= 9 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 0.000143974 -0.000110191 -0.000144140 2 6 -0.000149411 0.000131891 0.000109081 3 6 0.000065991 0.000050200 -0.000015682 4 1 0.000040061 -0.000084383 -0.000044024 5 6 -0.000064178 0.000009321 0.000032293 6 1 0.000005118 0.000014924 0.000000490 7 1 0.000001605 0.000001105 0.000015240 8 1 0.000002724 -0.000024332 0.000002108 9 14 0.000039197 0.000005124 0.000007336 10 6 -0.000025871 -0.000028484 -0.000021191 11 1 0.000011545 0.000015696 -0.000004031 12 1 0.000003353 0.000007972 -0.000004552 13 1 0.000004362 0.000018126 -0.000000052 14 6 0.000058560 -0.000034134 -0.000032755 15 1 -0.000004466 0.000008082 0.000003555 16 1 0.000004860 0.000008188 0.000006709 17 1 -0.000008931 0.000023021 0.000002558 18 6 -0.000019340 -0.000007502 0.000033317 19 6 0.000006466 -0.000016490 0.000002663 20 6 0.000004587 -0.000005482 0.000013139 21 6 -0.000016736 -0.000003648 0.000006173 22 6 0.000011392 -0.000006360 0.000003225 23 6 -0.000011629 -0.000024047 -0.000017032 24 1 -0.000005716 0.000007045 -0.000003627 25 1 -0.000008168 -0.000000902 0.000004763 26 1 -0.000004864 -0.000014768 0.000007525 27 1 0.000000848 -0.000013196 0.000003254 28 1 -0.000004061 0.000011759 -0.000005407 29 6 -0.000063449 -0.000033190 0.000025668 30 1 0.000001287 0.000025478 -0.000001774 31 1 0.000013936 0.000015737 0.000004440 32 1 -0.000006846 0.000026626 -0.000028972 33 1 0.000007702 0.000014168 0.000004292 34 1 -0.000033898 0.000012646 0.000035407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149411 RMS 0.000039118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088873 RMS 0.000016647 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= -2.17D-06 DEPred=-2.46D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 7.9872D-01 1.4830D-01 Trust test= 8.82D-01 RLast= 4.94D-02 DXMaxT set to 4.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00058 0.00077 0.00111 0.00148 0.00173 Eigenvalues --- 0.00307 0.00845 0.01299 0.01957 0.01995 Eigenvalues --- 0.02073 0.02138 0.02149 0.02246 0.02340 Eigenvalues --- 0.02365 0.02471 0.02528 0.02848 0.02928 Eigenvalues --- 0.03207 0.03262 0.03724 0.04068 0.04681 Eigenvalues --- 0.05063 0.05150 0.05293 0.05433 0.05572 Eigenvalues --- 0.06932 0.06952 0.08398 0.09578 0.11751 Eigenvalues --- 0.12010 0.13130 0.13523 0.13806 0.14167 Eigenvalues --- 0.14708 0.14999 0.15177 0.15478 0.15734 Eigenvalues --- 0.15980 0.15993 0.16003 0.16036 0.16125 Eigenvalues --- 0.16145 0.16369 0.16529 0.16664 0.17339 Eigenvalues --- 0.17970 0.18686 0.19270 0.19800 0.20001 Eigenvalues --- 0.20381 0.21940 0.22015 0.23291 0.28039 Eigenvalues --- 0.28734 0.32595 0.33611 0.33786 0.33888 Eigenvalues --- 0.33959 0.34009 0.34074 0.34098 0.34130 Eigenvalues --- 0.34242 0.34328 0.34424 0.34523 0.34693 Eigenvalues --- 0.34812 0.34965 0.35118 0.35128 0.35138 Eigenvalues --- 0.35160 0.35177 0.41169 0.41398 0.42422 Eigenvalues --- 0.44206 0.45682 0.46047 0.46680 0.61463 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10467721D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85631 0.25999 -0.11630 Iteration 1 RMS(Cart)= 0.00848406 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 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 2.53756 0.00002 -0.00002 0.00007 0.00004 2.53761 R2 2.84332 0.00002 -0.00003 0.00015 0.00011 2.84343 R3 2.06234 0.00000 0.00001 -0.00003 -0.00002 2.06232 R4 2.85904 0.00004 0.00002 0.00006 0.00008 2.85912 R5 2.06234 -0.00002 0.00000 -0.00002 -0.00003 2.06231 R6 2.08080 0.00001 0.00000 0.00000 0.00000 2.08080 R7 2.91711 0.00000 0.00001 -0.00011 -0.00010 2.91701 R8 3.64225 -0.00003 -0.00002 0.00012 0.00010 3.64235 R9 2.07272 -0.00001 0.00000 0.00001 0.00001 2.07273 R10 2.07011 0.00001 0.00001 0.00000 0.00001 2.07012 R11 2.06823 0.00001 0.00000 -0.00002 -0.00002 2.06822 R12 3.57533 0.00000 0.00002 0.00007 0.00009 3.57542 R13 3.57979 0.00000 -0.00001 -0.00004 -0.00005 3.57974 R14 3.58342 -0.00001 0.00001 -0.00006 -0.00005 3.58337 R15 2.07208 0.00000 -0.00001 0.00001 0.00000 2.07208 R16 2.07079 0.00000 0.00001 -0.00004 -0.00003 2.07076 R17 2.07111 -0.00001 0.00000 -0.00001 -0.00001 2.07110 R18 2.07169 0.00001 0.00000 0.00003 0.00003 2.07172 R19 2.07239 0.00000 0.00000 -0.00001 -0.00001 2.07238 R20 2.07100 0.00001 0.00000 0.00003 0.00002 2.07102 R21 2.66202 0.00000 -0.00001 0.00001 -0.00001 2.66202 R22 2.65823 -0.00001 0.00002 -0.00001 0.00001 2.65825 R23 2.63623 0.00000 0.00000 0.00001 0.00002 2.63625 R24 2.05774 0.00002 -0.00003 0.00001 -0.00002 2.05773 R25 2.63913 0.00000 -0.00002 0.00000 -0.00002 2.63911 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00001 0.00000 0.00001 2.63649 R28 2.05426 0.00000 0.00000 0.00001 0.00000 2.05426 R29 2.63966 0.00001 0.00000 0.00000 0.00000 2.63966 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05530 0.00000 0.00001 -0.00001 0.00000 2.05529 R32 2.07629 0.00000 -0.00002 0.00000 -0.00002 2.07628 R33 2.07726 -0.00001 0.00003 -0.00006 -0.00003 2.07723 R34 2.06071 -0.00003 0.00002 -0.00008 -0.00006 2.06066 A1 2.27748 0.00002 0.00000 -0.00009 -0.00009 2.27739 A2 2.02188 -0.00002 0.00003 -0.00006 -0.00003 2.02185 A3 1.98383 -0.00001 -0.00003 0.00015 0.00012 1.98394 A4 2.30829 0.00004 -0.00002 0.00003 0.00000 2.30829 A5 2.00609 -0.00003 0.00004 -0.00007 -0.00003 2.00606 A6 1.96848 -0.00002 0.00000 0.00004 0.00004 1.96851 A7 1.84331 0.00000 -0.00004 0.00019 0.00015 1.84346 A8 2.04570 0.00002 -0.00010 -0.00001 -0.00011 2.04559 A9 1.92353 0.00001 0.00030 -0.00043 -0.00013 1.92340 A10 1.85578 -0.00002 -0.00015 0.00042 0.00027 1.85605 A11 1.80983 0.00003 0.00001 -0.00024 -0.00023 1.80960 A12 1.96429 -0.00003 -0.00004 0.00009 0.00005 1.96435 A13 1.93701 -0.00002 -0.00001 -0.00015 -0.00016 1.93685 A14 1.92005 -0.00001 -0.00001 0.00004 0.00003 1.92008 A15 1.97695 0.00004 -0.00001 0.00015 0.00014 1.97709 A16 1.88528 0.00001 0.00002 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1.88406 -0.00002 0.00003 -0.00025 -0.00023 1.88383 A36 1.87873 -0.00001 -0.00004 -0.00007 -0.00012 1.87862 A37 2.10280 -0.00002 0.00003 0.00014 0.00017 2.10297 A38 2.13450 0.00001 0.00000 -0.00019 -0.00019 2.13431 A39 2.04587 0.00001 -0.00003 0.00004 0.00001 2.04587 A40 2.12286 0.00000 0.00002 -0.00003 -0.00001 2.12285 A41 2.09201 -0.00001 0.00000 -0.00003 -0.00003 2.09197 A42 2.06832 0.00001 -0.00003 0.00007 0.00004 2.06835 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09385 0.00000 -0.00002 0.00000 -0.00001 2.09384 A45 2.09566 0.00001 0.00001 -0.00001 0.00001 2.09567 A46 2.08750 0.00000 -0.00001 0.00002 0.00000 2.08751 A47 2.09737 0.00000 0.00001 0.00000 0.00000 2.09737 A48 2.09831 0.00000 0.00001 -0.00001 -0.00001 2.09831 A49 2.09515 0.00000 0.00001 -0.00001 0.00000 2.09515 A50 2.09549 0.00000 0.00000 -0.00002 -0.00002 2.09547 A51 2.09255 0.00000 0.00000 0.00002 0.00002 2.09257 A52 2.12132 -0.00001 0.00001 -0.00002 -0.00001 2.12132 A53 2.09052 0.00000 0.00001 -0.00003 -0.00003 2.09050 A54 2.07133 0.00001 -0.00002 0.00005 0.00003 2.07137 A55 1.92417 -0.00001 -0.00003 -0.00013 -0.00016 1.92401 A56 1.93617 0.00000 0.00003 0.00017 0.00020 1.93637 A57 1.98277 -0.00002 0.00005 -0.00028 -0.00023 1.98254 A58 1.85427 0.00002 -0.00005 0.00028 0.00023 1.85450 A59 1.87827 0.00001 -0.00001 -0.00001 -0.00002 1.87825 A60 1.88267 0.00001 0.00001 0.00000 0.00001 1.88268 D1 -0.00291 0.00006 0.00006 0.00164 0.00170 -0.00122 D2 -3.11447 0.00001 -0.00031 0.00177 0.00146 -3.11300 D3 3.13949 0.00003 0.00039 0.00004 0.00043 3.13992 D4 0.02793 -0.00001 0.00002 0.00017 0.00019 0.02813 D5 2.19237 -0.00002 0.00223 -0.00126 0.00097 2.19334 D6 -2.04170 0.00000 0.00216 -0.00089 0.00127 -2.04043 D7 0.08263 -0.00001 0.00223 -0.00096 0.00127 0.08390 D8 -0.95002 0.00001 0.00190 0.00031 0.00222 -0.94781 D9 1.09910 0.00002 0.00184 0.00068 0.00252 1.10162 D10 -3.05976 0.00001 0.00190 0.00062 0.00252 -3.05724 D11 2.70526 -0.00009 0.00000 0.00000 0.00000 2.70526 D12 0.64299 -0.00007 0.00028 -0.00067 -0.00039 0.64260 D13 -1.63367 -0.00005 0.00013 -0.00037 -0.00024 -1.63391 D14 -0.46588 -0.00005 0.00036 -0.00013 0.00023 -0.46565 D15 -2.52815 -0.00003 0.00064 -0.00080 -0.00016 -2.52830 D16 1.47838 -0.00001 0.00049 -0.00051 -0.00001 1.47837 D17 0.78169 0.00001 -0.00024 0.00177 0.00153 0.78323 D18 2.86715 0.00000 -0.00023 0.00166 0.00143 2.86858 D19 -1.32862 0.00000 -0.00020 0.00179 0.00159 -1.32703 D20 -1.27385 0.00002 -0.00002 0.00123 0.00121 -1.27265 D21 0.81161 0.00000 -0.00001 0.00111 0.00110 0.81271 D22 2.89902 0.00001 0.00002 0.00124 0.00127 2.90028 D23 3.03926 0.00001 0.00007 0.00123 0.00130 3.04055 D24 -1.15847 0.00000 0.00008 0.00112 0.00119 -1.15727 D25 0.92894 0.00000 0.00011 0.00125 0.00135 0.93030 D26 1.24806 0.00000 0.00155 -0.00398 -0.00242 1.24563 D27 -0.85441 -0.00001 0.00162 -0.00390 -0.00228 -0.85669 D28 -2.92741 -0.00001 0.00154 -0.00414 -0.00260 -2.93001 D29 -3.06922 0.00001 0.00164 -0.00406 -0.00242 -3.07164 D30 1.11150 0.00000 0.00170 -0.00398 -0.00228 1.10922 D31 -0.96150 0.00001 0.00162 -0.00422 -0.00259 -0.96409 D32 -1.07105 -0.00001 0.00145 -0.00366 -0.00221 -1.07325 D33 3.10967 -0.00001 0.00152 -0.00359 -0.00207 3.10761 D34 1.03667 -0.00001 0.00144 -0.00382 -0.00238 1.03429 D35 -3.13519 0.00000 -0.00103 0.00039 -0.00064 -3.13583 D36 -1.05639 0.00000 -0.00107 0.00068 -0.00039 -1.05678 D37 1.03893 0.00001 -0.00106 0.00067 -0.00039 1.03854 D38 -1.03262 0.00000 -0.00096 0.00008 -0.00088 -1.03351 D39 1.04618 0.00000 -0.00099 0.00036 -0.00063 1.04555 D40 3.14150 0.00000 -0.00098 0.00035 -0.00063 3.14086 D41 1.05712 0.00000 -0.00103 0.00016 -0.00086 1.05625 D42 3.13592 0.00000 -0.00106 0.00045 -0.00061 3.13530 D43 -1.05195 0.00001 -0.00105 0.00044 -0.00061 -1.05256 D44 -3.12318 -0.00001 -0.00028 -0.00013 -0.00041 -3.12359 D45 -1.03060 -0.00001 -0.00017 0.00002 -0.00015 -1.03075 D46 1.06846 0.00000 -0.00023 0.00020 -0.00003 1.06843 D47 1.04476 0.00000 -0.00029 0.00022 -0.00007 1.04469 D48 3.13733 0.00000 -0.00018 0.00037 0.00019 3.13753 D49 -1.04679 0.00001 -0.00024 0.00055 0.00031 -1.04648 D50 -1.05625 0.00000 -0.00021 0.00032 0.00011 -1.05614 D51 1.03632 0.00000 -0.00010 0.00048 0.00038 1.03670 D52 3.13538 0.00001 -0.00016 0.00065 0.00049 3.13588 D53 1.15910 0.00001 0.00372 0.00854 0.01226 1.17136 D54 -1.97492 0.00001 0.00394 0.00936 0.01330 -1.96163 D55 -3.01108 0.00000 0.00372 0.00835 0.01207 -2.99901 D56 0.13808 0.00000 0.00395 0.00916 0.01311 0.15119 D57 -0.91774 0.00002 0.00357 0.00850 0.01208 -0.90567 D58 2.23142 0.00002 0.00380 0.00931 0.01312 2.24453 D59 -3.13345 0.00000 0.00027 0.00074 0.00101 -3.13244 D60 0.01147 0.00001 0.00032 0.00102 0.00134 0.01281 D61 0.00095 0.00000 0.00006 -0.00004 0.00002 0.00097 D62 -3.13732 0.00001 0.00010 0.00025 0.00035 -3.13697 D63 3.13416 0.00000 -0.00028 -0.00070 -0.00098 3.13318 D64 -0.01015 0.00000 -0.00030 -0.00099 -0.00129 -0.01144 D65 -0.00010 0.00000 -0.00006 0.00009 0.00002 -0.00008 D66 3.13878 0.00000 -0.00008 -0.00020 -0.00028 3.13849 D67 -0.00106 0.00000 -0.00003 -0.00001 -0.00004 -0.00110 D68 -3.14028 0.00000 0.00001 0.00007 0.00008 -3.14020 D69 3.13725 -0.00001 -0.00008 -0.00029 -0.00037 3.13689 D70 -0.00197 -0.00001 -0.00004 -0.00021 -0.00024 -0.00222 D71 0.00028 0.00000 0.00001 0.00001 0.00002 0.00030 D72 -3.14011 0.00000 0.00001 0.00005 0.00006 -3.14005 D73 3.13951 0.00000 -0.00003 -0.00007 -0.00010 3.13941 D74 -0.00088 0.00000 -0.00003 -0.00003 -0.00006 -0.00094 D75 0.00055 0.00000 -0.00001 0.00004 0.00003 0.00058 D76 -3.14016 0.00000 0.00001 0.00015 0.00015 -3.14001 D77 3.14094 0.00000 -0.00001 0.00000 -0.00002 3.14092 D78 0.00023 0.00000 0.00001 0.00011 0.00011 0.00034 D79 -0.00064 0.00000 0.00004 -0.00009 -0.00005 -0.00069 D80 -3.13955 0.00000 0.00006 0.00019 0.00025 -3.13929 D81 3.14007 0.00000 0.00002 -0.00020 -0.00017 3.13989 D82 0.00117 0.00000 0.00004 0.00009 0.00013 0.00129 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.039375 0.001800 NO RMS Displacement 0.008483 0.001200 NO Predicted change in Energy=-6.267873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104418 0.231676 -0.038230 2 6 0 1.158109 0.897808 0.461002 3 6 0 2.029730 0.660399 1.674687 4 1 0 2.992691 1.143557 1.447286 5 6 0 2.353516 -0.805192 2.035170 6 1 0 2.633056 -1.376690 1.141690 7 1 0 3.193557 -0.841753 2.737331 8 1 0 1.517938 -1.328478 2.510364 9 14 0 1.361585 1.661540 3.180129 10 6 0 -0.252843 0.906801 3.815566 11 1 0 -0.644237 1.473203 4.668972 12 1 0 -1.013801 0.926591 3.027323 13 1 0 -0.134419 -0.134918 4.134892 14 6 0 1.052073 3.454844 2.654110 15 1 0 0.688110 4.050490 3.499465 16 1 0 1.963684 3.936979 2.281060 17 1 0 0.300584 3.504434 1.857943 18 6 0 2.673914 1.636668 4.548666 19 6 0 3.904409 2.299044 4.371141 20 6 0 4.890741 2.287054 5.357627 21 6 0 4.668914 1.607560 6.557400 22 6 0 3.458614 0.943757 6.759975 23 6 0 2.477105 0.960215 5.766221 24 1 0 1.541038 0.437244 5.948392 25 1 0 3.277477 0.413636 7.691867 26 1 0 5.434554 1.597186 7.329024 27 1 0 5.830392 2.808646 5.192534 28 1 0 4.100578 2.839868 3.446623 29 6 0 -0.586361 -1.012089 0.451600 30 1 0 -1.661632 -0.824947 0.577895 31 1 0 -0.499754 -1.824981 -0.283246 32 1 0 -0.201223 -1.379073 1.403483 33 1 0 -0.334182 0.647479 -0.946934 34 1 0 1.436251 1.798090 -0.089568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342844 0.000000 3 C 2.612415 1.512983 0.000000 4 H 3.373485 2.097341 1.101112 0.000000 5 C 3.229942 2.609063 1.543613 2.133490 0.000000 6 H 3.220724 2.795022 2.190393 2.564054 1.096841 7 H 4.289379 3.514370 2.177193 2.376136 1.095462 8 H 3.305670 3.047246 2.217187 3.068549 1.094453 9 Si 3.739360 2.831667 1.927447 2.435478 2.894758 10 C 3.928762 3.639226 3.139141 4.024710 3.590799 11 H 4.925406 4.613734 4.095911 4.869823 4.595054 12 H 3.336306 3.362146 3.341191 4.312258 3.914366 13 H 4.195996 4.029221 3.371746 4.317006 3.323841 14 C 4.305294 3.370371 3.118334 3.250303 4.497194 15 H 5.238255 4.403698 4.077066 4.239432 5.338107 16 H 4.750289 3.632923 3.332871 3.091479 4.764517 17 H 3.787466 3.079171 3.333476 3.604139 4.776905 18 C 5.442051 4.421829 3.102874 3.156475 3.518948 19 C 6.177095 4.979440 3.670211 3.273425 4.183099 20 C 7.499915 6.311852 4.939173 4.494546 5.199828 21 C 8.138182 7.070754 5.630567 5.397989 5.624323 22 C 7.614019 6.706079 5.289816 5.336822 5.157892 23 C 6.312849 5.467082 4.126824 4.353463 4.129489 24 H 6.160014 5.519982 4.307339 4.781854 4.185341 25 H 8.357979 7.550599 6.150139 6.293542 5.859818 26 H 9.195183 8.120766 6.666477 6.384615 6.579446 27 H 8.172420 6.918738 5.606715 4.985174 5.925998 28 H 5.908990 4.619919 3.489735 2.846442 4.281459 29 C 1.504680 2.586691 3.337228 4.295092 3.345650 30 H 2.148254 3.306432 4.127391 5.127726 4.271470 31 H 2.157521 3.273530 4.050791 4.899402 3.815255 32 H 2.183224 2.814293 3.034823 4.070218 2.693522 33 H 1.091332 2.066853 3.530034 4.128736 4.269299 34 H 2.056712 1.091328 2.181549 2.283164 3.483240 6 7 8 9 10 6 H 0.000000 7 H 1.773807 0.000000 8 H 1.766093 1.759579 0.000000 9 Si 3.873334 3.133476 3.068100 0.000000 10 C 4.548885 4.012195 3.136190 1.892033 0.000000 11 H 5.595022 4.880464 4.145360 2.505085 1.096496 12 H 4.707471 4.573074 3.429619 2.491176 1.095799 13 H 4.261476 3.678072 2.606522 2.525245 1.095980 14 C 5.303833 4.801420 4.808104 1.894316 3.089386 15 H 6.228660 5.549068 5.531747 2.502524 3.296678 16 H 5.475519 4.955508 5.289264 2.519617 4.055820 17 H 5.456998 5.294522 5.026395 2.504028 3.299434 18 C 4.548569 3.113444 3.779292 1.896238 3.104198 19 C 5.055365 3.610991 4.724051 2.879389 4.419247 20 C 6.024474 4.419934 5.705679 4.193770 5.544321 21 C 6.510022 4.771660 5.909947 4.727293 5.677359 22 C 6.134423 4.409077 5.195043 4.210468 4.737702 23 C 5.183796 3.596466 4.093742 2.902432 3.355670 24 H 5.252356 3.831131 3.865016 3.032225 2.826206 25 H 6.820950 5.111797 5.742727 5.058032 5.266126 26 H 7.414542 5.661637 6.864319 5.814340 6.720677 27 H 6.644497 5.128970 6.550351 5.033475 6.520644 28 H 5.024510 3.857475 4.992166 2.993586 4.777566 29 C 3.312674 4.420562 2.960859 4.288083 3.887112 30 H 4.366536 5.313785 3.754683 4.700434 3.932703 31 H 3.470722 4.871466 3.481645 5.255034 4.931923 32 H 2.846345 3.686787 2.045302 3.852813 3.323557 33 H 4.155010 5.313809 4.391772 4.575652 4.770248 34 H 3.609372 4.248324 4.067155 3.273398 4.347125 11 12 13 14 15 11 H 0.000000 12 H 1.769286 0.000000 13 H 1.769522 1.768283 0.000000 14 C 3.296064 3.286211 4.060402 0.000000 15 H 3.128147 3.588615 4.312535 1.096306 0.000000 16 H 4.309706 4.299391 4.941566 1.096656 1.767621 17 H 3.594506 3.120950 4.314928 1.095937 1.772836 18 C 3.324353 4.051905 3.346110 3.086337 3.297085 19 C 4.632592 5.279987 4.721453 3.524187 3.764567 20 C 5.636717 6.491901 5.710801 4.838193 4.921846 21 C 5.640372 6.724464 5.654801 5.632909 5.582622 22 C 4.635299 5.825417 4.578699 5.380997 5.287571 23 C 3.348117 4.437242 3.268119 4.235460 4.229477 24 H 2.735975 3.911433 2.534424 4.494139 4.447502 25 H 5.063637 6.358943 4.959235 6.291292 6.124357 26 H 6.636487 7.780463 6.649520 6.671720 6.573655 27 H 6.631618 7.421135 6.735142 5.449175 5.554433 28 H 5.086766 5.476615 5.220944 3.209308 3.621234 29 C 4.895534 3.252005 3.813177 5.242996 6.045119 30 H 4.801406 3.080141 3.932016 5.476448 6.150345 31 H 5.951753 4.335351 4.744442 6.238011 7.088095 32 H 4.358344 2.934831 3.002163 5.147968 5.887632 33 H 5.684748 4.041597 5.145582 4.771847 5.691751 34 H 5.203622 4.059221 4.904037 3.228033 4.302810 16 17 18 19 20 16 H 0.000000 17 H 1.769753 0.000000 18 C 3.307249 4.044902 0.000000 19 C 3.289026 4.555951 1.408679 0.000000 20 C 4.555785 5.899097 2.447803 1.395043 0.000000 21 C 5.570596 6.690690 2.831234 2.417094 1.396557 22 C 5.590606 6.368684 2.446583 2.782456 2.412885 23 C 4.612057 5.146351 1.406685 2.403311 2.784436 24 H 5.086856 5.261003 2.163622 3.396990 3.871861 25 H 6.589145 7.242209 3.426340 3.869758 3.400145 26 H 6.557706 7.741316 3.918301 3.403383 2.158253 27 H 4.970036 6.494798 3.428040 2.154946 1.087318 28 H 2.669927 4.171991 2.167385 1.088902 2.140536 29 C 5.860284 4.812843 5.867815 6.818609 8.059286 30 H 6.222510 4.922638 6.373659 7.424881 8.687000 31 H 6.770848 5.798957 6.738142 7.620208 8.819621 32 H 5.806667 4.930212 5.220468 6.260333 7.416457 33 H 5.149849 4.053697 6.342614 6.998232 8.350779 34 H 3.236188 2.827392 4.803236 5.122567 6.468733 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418481 1.396846 0.000000 24 H 3.394722 2.142970 1.087615 0.000000 25 H 2.156054 1.087318 2.155796 2.460789 0.000000 26 H 1.087067 2.157574 3.405083 4.290813 2.487052 27 H 2.157428 3.400002 3.871737 4.959176 4.301176 28 H 3.393894 3.871131 3.398425 4.310765 4.958446 29 C 8.471203 7.744853 6.443602 6.069688 8.329670 30 H 9.041426 8.219693 6.872749 6.379064 8.748570 31 H 9.235362 8.540583 7.294866 6.936556 9.103917 32 H 7.694224 6.890716 5.628428 5.195256 7.406682 33 H 9.070157 8.594738 7.284750 7.148858 9.366303 34 H 7.393821 7.192779 6.006302 6.190302 8.115266 26 27 28 29 30 26 H 0.000000 27 H 2.487752 0.000000 28 H 4.289147 2.457934 0.000000 29 C 9.505719 8.845858 6.765732 0.000000 30 H 10.089615 9.519891 7.406992 1.098718 0.000000 31 H 10.240796 9.566893 7.538952 1.099224 1.758293 32 H 8.702422 8.262826 6.362341 1.090453 1.766761 33 H 10.132706 8.964691 6.616419 2.184871 2.501054 34 H 8.429845 6.944804 4.548471 3.504416 4.113722 31 32 33 34 31 H 0.000000 32 H 1.770031 0.000000 33 H 2.565337 3.106292 0.000000 34 H 4.112453 3.873614 2.278906 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1907682 0.3226473 0.3166658 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.0072517030 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000153 -0.000018 -0.000509 Rot= 1.000000 -0.000017 -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) = -796.936502487 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 0.000103180 -0.000076135 -0.000076923 2 6 -0.000132460 0.000107593 0.000100547 3 6 0.000014709 0.000089305 0.000006973 4 1 0.000042528 -0.000108308 -0.000049473 5 6 -0.000020101 0.000003559 0.000012746 6 1 -0.000001090 0.000002782 0.000002930 7 1 -0.000001342 -0.000000069 0.000007376 8 1 0.000001063 -0.000011852 0.000005661 9 14 0.000015894 -0.000019670 0.000004143 10 6 -0.000008025 -0.000009276 -0.000006941 11 1 0.000004579 0.000012422 -0.000005766 12 1 -0.000000760 0.000009754 -0.000006138 13 1 -0.000003196 0.000009416 -0.000003956 14 6 0.000027788 -0.000009942 -0.000016032 15 1 0.000002284 0.000007627 0.000001485 16 1 0.000005834 0.000002533 0.000004259 17 1 0.000002317 0.000011691 0.000002204 18 6 -0.000006556 -0.000001795 0.000008710 19 6 0.000002686 -0.000009001 0.000001393 20 6 0.000004411 -0.000012114 0.000009393 21 6 -0.000009658 -0.000004791 0.000003009 22 6 0.000000294 -0.000004356 0.000002842 23 6 -0.000010039 -0.000003131 0.000000844 24 1 -0.000003954 0.000002606 -0.000001106 25 1 -0.000009550 -0.000004381 0.000003806 26 1 -0.000006530 -0.000013236 0.000007298 27 1 0.000000587 -0.000012068 0.000004290 28 1 0.000004441 -0.000005209 0.000000516 29 6 -0.000018334 -0.000008131 -0.000000291 30 1 0.000005426 0.000016440 -0.000010958 31 1 0.000000227 0.000008747 -0.000005040 32 1 -0.000005322 0.000016878 -0.000015412 33 1 0.000004905 0.000008350 -0.000003864 34 1 -0.000006233 0.000003759 0.000011477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132460 RMS 0.000030112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099258 RMS 0.000014218 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= -4.28D-07 DEPred=-6.27D-07 R= 6.82D-01 Trust test= 6.82D-01 RLast= 3.27D-02 DXMaxT set to 4.75D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00069 0.00096 0.00111 0.00156 0.00173 Eigenvalues --- 0.00292 0.00879 0.01298 0.01823 0.01996 Eigenvalues --- 0.02073 0.02138 0.02148 0.02246 0.02341 Eigenvalues --- 0.02366 0.02472 0.02523 0.02829 0.02901 Eigenvalues --- 0.03234 0.03287 0.03742 0.04067 0.04709 Eigenvalues --- 0.05064 0.05162 0.05292 0.05421 0.05547 Eigenvalues --- 0.06926 0.06956 0.08381 0.09578 0.11750 Eigenvalues --- 0.12093 0.13130 0.13516 0.13805 0.14159 Eigenvalues --- 0.14711 0.15002 0.15175 0.15487 0.15662 Eigenvalues --- 0.15981 0.15992 0.16003 0.16038 0.16115 Eigenvalues --- 0.16143 0.16337 0.16524 0.16616 0.17279 Eigenvalues --- 0.17940 0.18652 0.19247 0.19802 0.19999 Eigenvalues --- 0.20365 0.21943 0.22015 0.23285 0.28247 Eigenvalues --- 0.28841 0.32618 0.33610 0.33784 0.33878 Eigenvalues --- 0.33957 0.34009 0.34074 0.34098 0.34130 Eigenvalues --- 0.34239 0.34324 0.34418 0.34528 0.34696 Eigenvalues --- 0.34810 0.34966 0.35115 0.35128 0.35137 Eigenvalues --- 0.35159 0.35174 0.41192 0.41403 0.42605 Eigenvalues --- 0.44362 0.45683 0.46062 0.46684 0.61461 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.49717373D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83751 0.19741 -0.08230 0.04737 Iteration 1 RMS(Cart)= 0.00320187 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 0.00000 0.00000 -0.00001 -0.00001 2.53760 R2 2.84343 0.00000 -0.00001 0.00002 0.00001 2.84344 R3 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R4 2.85912 0.00002 -0.00003 0.00004 0.00001 2.85914 R5 2.06231 -0.00001 0.00001 -0.00003 -0.00003 2.06228 R6 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 R7 2.91701 0.00000 0.00001 -0.00007 -0.00006 2.91695 R8 3.64235 -0.00002 -0.00001 -0.00012 -0.00013 3.64222 R9 2.07273 0.00000 0.00000 -0.00001 -0.00001 2.07272 R10 2.07012 0.00001 0.00000 0.00003 0.00002 2.07015 R11 2.06822 0.00000 0.00000 0.00001 0.00002 2.06823 R12 3.57542 0.00000 -0.00002 -0.00001 -0.00004 3.57539 R13 3.57974 0.00000 0.00001 0.00002 0.00003 3.57977 R14 3.58337 0.00000 0.00000 -0.00001 -0.00001 3.58337 R15 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R16 2.07076 0.00000 0.00000 0.00000 0.00001 2.07077 R17 2.07110 0.00000 0.00000 -0.00002 -0.00002 2.07108 R18 2.07172 0.00001 0.00000 0.00002 0.00002 2.07174 R19 2.07238 0.00000 0.00000 -0.00001 -0.00001 2.07237 R20 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 R21 2.66202 0.00000 0.00001 0.00001 0.00001 2.66203 R22 2.65825 0.00000 -0.00001 -0.00002 -0.00003 2.65822 R23 2.63625 0.00000 0.00000 0.00001 0.00000 2.63625 R24 2.05773 0.00000 0.00001 0.00002 0.00003 2.05776 R25 2.63911 0.00000 0.00001 -0.00001 0.00000 2.63911 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 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63966 0.00000 0.00000 0.00001 0.00001 2.63967 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05529 0.00000 0.00000 -0.00001 -0.00001 2.05528 R32 2.07628 -0.00001 0.00001 -0.00004 -0.00002 2.07625 R33 2.07723 0.00000 -0.00001 0.00001 0.00000 2.07724 R34 2.06066 -0.00001 0.00000 -0.00003 -0.00003 2.06063 A1 2.27739 0.00003 0.00003 0.00006 0.00009 2.27749 A2 2.02185 -0.00002 -0.00001 -0.00004 -0.00005 2.02180 A3 1.98394 -0.00001 -0.00002 -0.00002 -0.00004 1.98390 A4 2.30829 0.00004 0.00004 0.00011 0.00015 2.30844 A5 2.00606 -0.00002 -0.00002 -0.00007 -0.00008 2.00598 A6 1.96851 -0.00002 -0.00003 -0.00005 -0.00008 1.96843 A7 1.84346 -0.00001 -0.00001 -0.00003 -0.00003 1.84343 A8 2.04559 0.00002 0.00010 0.00011 0.00021 2.04580 A9 1.92340 0.00001 -0.00013 0.00015 0.00002 1.92342 A10 1.85605 -0.00003 0.00003 0.00014 0.00017 1.85622 A11 1.80960 0.00004 0.00001 -0.00030 -0.00029 1.80931 A12 1.96435 -0.00002 -0.00001 -0.00012 -0.00013 1.96422 A13 1.93685 -0.00001 0.00004 -0.00006 -0.00002 1.93682 A14 1.92008 -0.00001 -0.00001 -0.00006 -0.00007 1.92001 A15 1.97709 0.00002 -0.00001 0.00014 0.00012 1.97722 A16 1.88526 0.00000 0.00000 -0.00002 -0.00002 1.88524 A17 1.87459 0.00000 0.00001 0.00000 0.00001 1.87460 A18 1.86627 -0.00001 -0.00003 0.00000 -0.00002 1.86625 A19 1.92934 0.00000 0.00003 0.00010 0.00013 1.92946 A20 1.90866 -0.00001 -0.00002 -0.00001 -0.00004 1.90862 A21 1.89334 0.00000 -0.00006 -0.00005 -0.00011 1.89323 A22 1.90866 0.00000 0.00004 0.00001 0.00005 1.90871 A23 1.92081 0.00000 0.00006 0.00008 0.00013 1.92094 A24 1.90276 0.00000 -0.00004 -0.00013 -0.00016 1.90260 A25 1.93897 -0.00001 0.00005 -0.00011 -0.00007 1.93890 A26 1.92171 0.00000 -0.00001 0.00004 0.00002 1.92173 A27 1.96580 0.00000 -0.00003 -0.00002 -0.00005 1.96575 A28 1.87827 0.00000 -0.00004 0.00000 -0.00004 1.87823 A29 1.87841 0.00001 0.00002 0.00003 0.00005 1.87846 A30 1.87736 0.00000 0.00002 0.00007 0.00009 1.87746 A31 1.93315 0.00000 0.00001 -0.00009 -0.00008 1.93307 A32 1.95502 0.00001 -0.00012 0.00005 -0.00007 1.95495 A33 1.93542 0.00001 0.00006 0.00014 0.00019 1.93562 A34 1.87487 0.00000 -0.00001 -0.00003 -0.00004 1.87483 A35 1.88383 -0.00001 0.00003 -0.00010 -0.00008 1.88375 A36 1.87862 0.00000 0.00003 0.00004 0.00007 1.87869 A37 2.10297 -0.00001 -0.00005 -0.00017 -0.00022 2.10275 A38 2.13431 0.00001 0.00005 0.00015 0.00020 2.13451 A39 2.04587 0.00000 0.00001 0.00001 0.00002 2.04590 A40 2.12285 0.00000 -0.00001 0.00001 0.00000 2.12285 A41 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09197 A42 2.06835 0.00000 0.00000 0.00000 0.00000 2.06836 A43 2.09367 0.00000 0.00000 -0.00002 -0.00002 2.09365 A44 2.09384 0.00000 0.00001 -0.00001 -0.00001 2.09383 A45 2.09567 0.00000 0.00000 0.00004 0.00003 2.09571 A46 2.08751 0.00000 0.00000 0.00001 0.00001 2.08752 A47 2.09737 0.00000 0.00000 0.00002 0.00001 2.09738 A48 2.09831 0.00000 0.00000 -0.00003 -0.00003 2.09828 A49 2.09515 0.00000 0.00000 0.00001 0.00001 2.09516 A50 2.09547 0.00000 0.00000 -0.00002 -0.00001 2.09545 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12132 0.00000 0.00000 -0.00002 -0.00003 2.12129 A53 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A54 2.07137 0.00000 0.00000 0.00002 0.00002 2.07139 A55 1.92401 -0.00001 0.00005 -0.00015 -0.00011 1.92391 A56 1.93637 0.00000 -0.00006 0.00011 0.00005 1.93642 A57 1.98254 -0.00001 0.00003 -0.00009 -0.00006 1.98248 A58 1.85450 0.00001 -0.00002 0.00007 0.00005 1.85455 A59 1.87825 0.00001 0.00001 0.00004 0.00005 1.87830 A60 1.88268 0.00001 -0.00001 0.00003 0.00003 1.88271 D1 -0.00122 0.00003 -0.00042 0.00027 -0.00015 -0.00137 D2 -3.11300 -0.00002 -0.00013 0.00048 0.00035 -3.11266 D3 3.13992 0.00003 -0.00031 0.00013 -0.00018 3.13974 D4 0.02813 -0.00002 -0.00003 0.00034 0.00032 0.02845 D5 2.19334 0.00000 -0.00132 0.00256 0.00124 2.19457 D6 -2.04043 0.00000 -0.00135 0.00262 0.00126 -2.03916 D7 0.08390 0.00000 -0.00139 0.00268 0.00129 0.08519 D8 -0.94781 0.00000 -0.00142 0.00269 0.00127 -0.94654 D9 1.10162 0.00000 -0.00146 0.00275 0.00129 1.10291 D10 -3.05724 0.00000 -0.00149 0.00281 0.00132 -3.05592 D11 2.70526 -0.00010 0.00000 0.00000 0.00000 2.70526 D12 0.64260 -0.00006 -0.00010 -0.00022 -0.00032 0.64228 D13 -1.63391 -0.00006 -0.00005 -0.00029 -0.00034 -1.63425 D14 -0.46565 -0.00005 -0.00028 -0.00021 -0.00049 -0.46614 D15 -2.52830 -0.00001 -0.00038 -0.00043 -0.00081 -2.52912 D16 1.47837 -0.00001 -0.00034 -0.00050 -0.00084 1.47753 D17 0.78323 -0.00001 -0.00022 0.00095 0.00074 0.78396 D18 2.86858 -0.00001 -0.00020 0.00085 0.00064 2.86923 D19 -1.32703 -0.00001 -0.00025 0.00090 0.00065 -1.32638 D20 -1.27265 0.00002 -0.00030 0.00082 0.00052 -1.27212 D21 0.81271 0.00001 -0.00028 0.00072 0.00043 0.81314 D22 2.90028 0.00001 -0.00033 0.00077 0.00044 2.90072 D23 3.04055 0.00000 -0.00032 0.00116 0.00084 3.04139 D24 -1.15727 0.00000 -0.00031 0.00105 0.00075 -1.15653 D25 0.93030 0.00000 -0.00036 0.00111 0.00075 0.93105 D26 1.24563 0.00000 -0.00005 0.00082 0.00076 1.24640 D27 -0.85669 0.00000 -0.00010 0.00075 0.00065 -0.85605 D28 -2.93001 0.00000 -0.00001 0.00094 0.00093 -2.92907 D29 -3.07164 0.00001 -0.00011 0.00070 0.00059 -3.07105 D30 1.10922 0.00001 -0.00016 0.00063 0.00047 1.10969 D31 -0.96409 0.00002 -0.00007 0.00082 0.00076 -0.96333 D32 -1.07325 -0.00002 -0.00007 0.00064 0.00057 -1.07269 D33 3.10761 -0.00002 -0.00012 0.00057 0.00045 3.10806 D34 1.03429 -0.00001 -0.00002 0.00076 0.00074 1.03503 D35 -3.13583 0.00000 0.00054 0.00060 0.00114 -3.13469 D36 -1.05678 0.00000 0.00051 0.00055 0.00106 -1.05572 D37 1.03854 0.00001 0.00051 0.00066 0.00116 1.03970 D38 -1.03351 0.00000 0.00055 0.00065 0.00120 -1.03230 D39 1.04555 0.00000 0.00052 0.00060 0.00112 1.04667 D40 3.14086 0.00000 0.00052 0.00071 0.00122 -3.14110 D41 1.05625 0.00000 0.00056 0.00055 0.00111 1.05736 D42 3.13530 0.00000 0.00053 0.00050 0.00103 3.13634 D43 -1.05256 0.00000 0.00053 0.00060 0.00113 -1.05143 D44 -3.12359 0.00000 0.00020 0.00044 0.00064 -3.12295 D45 -1.03075 0.00000 0.00012 0.00036 0.00049 -1.03026 D46 1.06843 0.00000 0.00012 0.00054 0.00066 1.06909 D47 1.04469 0.00000 0.00016 0.00032 0.00048 1.04517 D48 3.13753 0.00000 0.00008 0.00025 0.00032 3.13785 D49 -1.04648 0.00000 0.00008 0.00042 0.00050 -1.04598 D50 -1.05614 0.00000 0.00009 0.00030 0.00039 -1.05575 D51 1.03670 0.00000 0.00001 0.00022 0.00023 1.03693 D52 3.13588 0.00000 0.00001 0.00040 0.00041 3.13629 D53 1.17136 -0.00001 -0.00324 -0.00128 -0.00452 1.16684 D54 -1.96163 -0.00001 -0.00349 -0.00136 -0.00486 -1.96648 D55 -2.99901 0.00000 -0.00321 -0.00114 -0.00435 -3.00336 D56 0.15119 0.00000 -0.00346 -0.00123 -0.00469 0.14650 D57 -0.90567 0.00000 -0.00315 -0.00116 -0.00431 -0.90998 D58 2.24453 0.00000 -0.00341 -0.00124 -0.00465 2.23988 D59 -3.13244 0.00000 -0.00027 -0.00009 -0.00036 -3.13280 D60 0.01281 0.00000 -0.00033 -0.00006 -0.00039 0.01241 D61 0.00097 0.00000 -0.00002 -0.00002 -0.00004 0.00093 D62 -3.13697 0.00000 -0.00008 0.00002 -0.00007 -3.13704 D63 3.13318 0.00000 0.00027 0.00014 0.00041 3.13358 D64 -0.01144 0.00000 0.00032 0.00007 0.00039 -0.01105 D65 -0.00008 0.00000 0.00002 0.00006 0.00008 0.00000 D66 3.13849 0.00000 0.00007 -0.00001 0.00006 3.13855 D67 -0.00110 0.00000 0.00002 -0.00005 -0.00003 -0.00113 D68 -3.14020 0.00000 -0.00002 -0.00004 -0.00005 -3.14026 D69 3.13689 0.00000 0.00008 -0.00008 0.00000 3.13689 D70 -0.00222 0.00000 0.00004 -0.00007 -0.00002 -0.00224 D71 0.00030 0.00000 0.00000 0.00007 0.00006 0.00037 D72 -3.14005 0.00000 -0.00001 0.00000 -0.00001 -3.14006 D73 3.13941 0.00000 0.00003 0.00006 0.00009 3.13949 D74 -0.00094 0.00000 0.00002 -0.00001 0.00001 -0.00093 D75 0.00058 0.00000 0.00000 -0.00003 -0.00002 0.00055 D76 -3.14001 0.00000 -0.00002 -0.00001 -0.00003 -3.14003 D77 3.14092 0.00000 0.00001 0.00005 0.00005 3.14098 D78 0.00034 0.00000 -0.00001 0.00007 0.00005 0.00039 D79 -0.00069 0.00000 -0.00001 -0.00004 -0.00005 -0.00074 D80 -3.13929 0.00000 -0.00006 0.00003 -0.00003 -3.13932 D81 3.13989 0.00000 0.00001 -0.00006 -0.00005 3.13985 D82 0.00129 0.00000 -0.00003 0.00001 -0.00003 0.00126 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014630 0.001800 NO RMS Displacement 0.003202 0.001200 NO Predicted change in Energy=-1.109644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104928 0.232947 -0.039041 2 6 0 1.158226 0.898872 0.461281 3 6 0 2.029556 0.660672 1.675028 4 1 0 2.992404 1.144407 1.448340 5 6 0 2.353579 -0.805015 2.034771 6 1 0 2.634213 -1.375738 1.141142 7 1 0 3.193028 -0.841668 2.737657 8 1 0 1.517849 -1.329069 2.508870 9 14 0 1.360982 1.660620 3.180985 10 6 0 -0.252829 0.904659 3.816480 11 1 0 -0.644918 1.471210 4.669470 12 1 0 -1.013670 0.923310 3.028092 13 1 0 -0.133392 -0.136742 4.136434 14 6 0 1.050375 3.454008 2.655831 15 1 0 0.686756 4.049130 3.501716 16 1 0 1.961602 3.936635 2.282486 17 1 0 0.298315 3.503798 1.860209 18 6 0 2.673784 1.636145 4.549071 19 6 0 3.905770 2.295074 4.369014 20 6 0 4.892476 2.283797 5.355133 21 6 0 4.669500 1.608547 6.557087 22 6 0 3.457740 0.948195 6.762165 23 6 0 2.475874 0.963864 5.768740 24 1 0 1.538673 0.443622 5.952855 25 1 0 3.275741 0.421378 7.695762 26 1 0 5.435410 1.598711 7.328449 27 1 0 5.833301 2.802624 5.188028 28 1 0 4.102842 2.832570 3.442729 29 6 0 -0.585674 -1.011604 0.449055 30 1 0 -1.661223 -0.825179 0.573925 31 1 0 -0.497479 -1.824022 -0.286130 32 1 0 -0.201609 -1.378826 1.401263 33 1 0 -0.333501 0.649682 -0.947400 34 1 0 1.435955 1.800030 -0.088035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342839 0.000000 3 C 2.612504 1.512990 0.000000 4 H 3.373512 2.097327 1.101120 0.000000 5 C 3.230246 2.609209 1.543581 2.133600 0.000000 6 H 3.221488 2.795461 2.190344 2.563943 1.096838 7 H 4.289663 3.514510 2.177124 2.376359 1.095476 8 H 3.305766 3.047240 2.217252 3.068733 1.094462 9 Si 3.739584 2.831635 1.927380 2.435174 2.894548 10 C 3.929915 3.639844 3.139208 4.024563 3.590380 11 H 4.926017 4.613866 4.095909 4.869558 4.594978 12 H 3.336940 3.362477 3.340807 4.311976 3.913075 13 H 4.198578 4.030821 3.372348 4.317151 3.323943 14 C 4.304815 3.369925 3.118252 3.250195 4.497035 15 H 5.238200 4.403482 4.076954 4.239078 5.337879 16 H 4.749108 3.631832 3.332500 3.091098 4.764268 17 H 3.787217 3.079299 3.333895 3.604786 4.777075 18 C 5.442312 4.421596 3.102692 3.155608 3.519019 19 C 6.174926 4.976821 3.667289 3.269344 4.179538 20 C 7.498248 6.309709 4.937005 4.491271 5.197265 21 C 8.138580 7.070468 5.630476 5.396978 5.624954 22 C 7.616386 6.707558 5.291629 5.337769 5.161509 23 C 6.315532 5.468962 4.129117 4.354912 4.133572 24 H 6.164644 5.523530 4.311367 4.784882 4.192201 25 H 8.361623 7.553117 6.153005 6.295501 5.865257 26 H 9.195611 8.120472 6.666403 6.383600 6.580168 27 H 8.169440 6.915398 5.603356 4.980526 5.921702 28 H 5.904581 4.615082 3.484311 2.839111 4.274844 29 C 1.504685 2.586746 3.337506 4.295300 3.346099 30 H 2.148173 3.306711 4.128200 5.128364 4.272366 31 H 2.157561 3.273246 4.050402 4.898903 3.814904 32 H 2.183175 2.814361 3.035226 4.070706 2.694360 33 H 1.091331 2.066816 3.530055 4.128676 4.269647 34 H 2.056643 1.091314 2.181488 2.283161 3.483475 6 7 8 9 10 6 H 0.000000 7 H 1.773799 0.000000 8 H 1.766104 1.759581 0.000000 9 Si 3.873183 3.132790 3.068320 0.000000 10 C 4.548917 4.010915 3.136030 1.892013 0.000000 11 H 5.595258 4.879665 4.145759 2.505015 1.096497 12 H 4.706724 4.571193 3.428031 2.491180 1.095803 13 H 4.262220 3.676760 2.607145 2.525182 1.095971 14 C 5.303703 4.801092 4.808113 1.894334 3.089437 15 H 6.228490 5.548431 5.531861 2.502485 3.296907 16 H 5.475068 4.955377 5.289216 2.519581 4.055824 17 H 5.457412 5.294558 5.026393 2.504199 3.299435 18 C 4.548294 3.112939 3.780357 1.896235 3.104323 19 C 5.050829 3.606726 4.721940 2.879217 4.419557 20 C 6.020769 4.416767 5.704570 4.193653 5.544694 21 C 6.510054 4.771956 5.911899 4.727268 5.677649 22 C 6.137976 4.412521 5.199964 4.210557 4.737855 23 C 5.187820 3.600239 4.099038 2.902573 3.355688 24 H 5.259549 3.837494 3.873487 3.032478 2.825975 25 H 6.826728 5.117121 5.749617 5.058185 5.266231 26 H 7.414635 5.662075 6.866406 5.814315 6.720989 27 H 6.638535 5.124082 6.547664 5.033293 6.521073 28 H 5.016376 3.850313 4.987336 2.993288 4.777907 29 C 3.313495 4.420991 2.961153 4.288787 3.888753 30 H 4.367565 5.314674 3.755584 4.702093 3.935743 31 H 3.470672 4.871155 3.481171 5.255235 4.933251 32 H 2.847729 3.687553 2.045924 3.853223 3.324184 33 H 4.155919 5.314148 4.391896 4.575678 4.771381 34 H 3.610014 4.248577 4.067171 3.272850 4.347288 11 12 13 14 15 11 H 0.000000 12 H 1.769264 0.000000 13 H 1.769547 1.768339 0.000000 14 C 3.295490 3.286836 4.060415 0.000000 15 H 3.127728 3.589781 4.312428 1.096317 0.000000 16 H 4.309287 4.299802 4.941509 1.096653 1.767599 17 H 3.593473 3.121566 4.315217 1.095941 1.772800 18 C 3.324979 4.052016 3.345688 3.086169 3.296624 19 C 4.634414 5.280218 4.720450 3.525819 3.767090 20 C 5.638543 6.492196 5.709955 4.839149 4.923376 21 C 5.641365 6.724714 5.654499 5.632369 5.581575 22 C 4.635161 5.825584 4.579059 5.379264 5.284380 23 C 3.347408 4.437310 3.268643 4.233565 4.226016 24 H 2.733329 3.911368 2.536141 4.491239 4.442245 25 H 5.062821 6.359098 4.960091 6.288879 6.119922 26 H 6.637531 7.780738 6.649234 6.671133 6.572530 27 H 6.633920 7.421467 6.734029 5.450936 5.557369 28 H 5.089148 5.476851 5.219551 3.212934 3.626726 29 C 4.896915 3.252461 3.816635 5.242919 6.045565 30 H 4.804140 3.082121 3.936963 5.477092 6.151736 31 H 5.953005 4.335707 4.747478 6.237674 7.088308 32 H 4.358945 2.933572 3.004760 5.147590 5.887597 33 H 5.685167 4.042529 5.148191 4.771019 5.691380 34 H 5.203077 4.059501 4.905106 3.226936 4.301867 16 17 18 19 20 16 H 0.000000 17 H 1.769799 0.000000 18 C 3.307093 4.044868 0.000000 19 C 3.290609 4.557285 1.408687 0.000000 20 C 4.556650 5.899933 2.447812 1.395044 0.000000 21 C 5.570001 6.690283 2.831213 2.417078 1.396558 22 C 5.588982 6.367279 2.446558 2.782442 2.412890 23 C 4.610402 5.144866 1.406671 2.403322 2.784468 24 H 5.084448 5.258604 2.163607 3.396995 3.871887 25 H 6.586922 7.240169 3.426321 3.869745 3.400144 26 H 6.557055 7.740850 3.918281 3.403377 2.158262 27 H 4.971741 6.496314 3.428045 2.154940 1.087317 28 H 2.673954 4.174847 2.167403 1.088918 2.140552 29 C 5.859620 4.812655 5.868967 6.817130 8.058498 30 H 6.222452 4.922840 6.375906 7.424964 8.687730 31 H 6.769788 5.798769 6.738608 7.617475 8.817576 32 H 5.806045 4.929561 5.221746 6.259045 7.416036 33 H 5.148176 4.053127 6.342560 6.995926 8.348837 34 H 3.234309 2.827138 4.802274 5.119603 6.466038 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418491 1.396853 0.000000 24 H 3.394734 2.142987 1.087610 0.000000 25 H 2.156042 1.087319 2.155804 2.460817 0.000000 26 H 1.087067 2.157552 3.405081 4.290810 2.487007 27 H 2.157447 3.400016 3.871768 4.959202 4.301184 28 H 3.393900 3.871134 3.398443 4.310773 4.958451 29 C 8.472903 7.748894 6.447837 6.076377 8.335390 30 H 9.044296 8.224533 6.877670 6.386085 8.754888 31 H 9.236331 8.544437 7.298945 6.943563 9.109863 32 H 7.696403 6.895298 5.633114 5.202585 7.413057 33 H 9.070102 8.596511 7.286826 7.152693 9.369258 34 H 7.392572 7.192946 6.006865 6.192152 8.116218 26 27 28 29 30 26 H 0.000000 27 H 2.487795 0.000000 28 H 4.289168 2.457937 0.000000 29 C 9.507537 8.843610 6.761800 0.000000 30 H 10.092623 9.519390 7.404972 1.098705 0.000000 31 H 10.241879 9.563004 7.533339 1.099226 1.758318 32 H 8.704783 8.261008 6.358595 1.090439 1.766772 33 H 10.132653 8.961477 6.612062 2.184846 2.500499 34 H 8.428547 6.941087 4.543646 3.504388 4.113687 31 32 33 34 31 H 0.000000 32 H 1.770038 0.000000 33 H 2.565810 3.106197 0.000000 34 H 4.112318 3.873596 2.278767 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1910013 0.3225175 0.3167090 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.9948775866 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000168 -0.000073 0.000232 Rot= 1.000000 0.000005 -0.000007 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) = -796.936502586 A.U. after 7 cycles NFock= 7 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 0.000098885 -0.000079458 -0.000083712 2 6 -0.000139613 0.000118008 0.000128188 3 6 -0.000008125 0.000105488 0.000017818 4 1 0.000052333 -0.000133027 -0.000061069 5 6 -0.000000248 -0.000004768 0.000000788 6 1 -0.000001754 -0.000005018 0.000001491 7 1 -0.000004571 -0.000004752 0.000001326 8 1 -0.000004338 0.000002828 -0.000002081 9 14 -0.000000203 -0.000000794 -0.000000528 10 6 -0.000003106 0.000002721 -0.000003352 11 1 -0.000001192 0.000007158 -0.000004115 12 1 0.000001127 0.000009476 -0.000004120 13 1 -0.000004025 0.000005026 -0.000004171 14 6 0.000010000 -0.000001352 -0.000004094 15 1 0.000006521 0.000005953 -0.000000363 16 1 0.000008964 0.000000185 0.000002835 17 1 0.000008548 0.000004736 -0.000000634 18 6 -0.000000459 -0.000001320 0.000001244 19 6 0.000004585 -0.000006173 0.000004618 20 6 -0.000002089 -0.000007249 0.000003462 21 6 -0.000006241 -0.000011340 0.000005794 22 6 -0.000002816 -0.000005860 0.000003675 23 6 -0.000007306 -0.000000651 0.000000629 24 1 -0.000006126 -0.000000968 0.000000061 25 1 -0.000009609 -0.000005268 0.000002683 26 1 -0.000005481 -0.000011174 0.000006504 27 1 0.000001420 -0.000011911 0.000007130 28 1 0.000003200 -0.000006538 0.000006343 29 6 -0.000003079 0.000004241 -0.000007931 30 1 0.000001487 0.000010507 -0.000006290 31 1 -0.000002452 0.000007653 -0.000003799 32 1 -0.000001066 0.000003304 -0.000001553 33 1 0.000006377 0.000008404 -0.000005468 34 1 0.000010452 0.000001933 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139613 RMS 0.000033005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116614 RMS 0.000014165 Search for a local minimum. Step number 6 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 6 DE= -9.89D-08 DEPred=-1.11D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.26D-02 DXMaxT set to 4.75D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00083 0.00103 0.00111 0.00156 0.00173 Eigenvalues --- 0.00279 0.00875 0.01297 0.01895 0.01996 Eigenvalues --- 0.02074 0.02138 0.02147 0.02248 0.02341 Eigenvalues --- 0.02369 0.02472 0.02553 0.02845 0.02917 Eigenvalues --- 0.03235 0.03332 0.03747 0.04072 0.04742 Eigenvalues --- 0.05060 0.05156 0.05290 0.05410 0.05543 Eigenvalues --- 0.06922 0.06957 0.08336 0.09577 0.11747 Eigenvalues --- 0.12049 0.13135 0.13500 0.13807 0.14165 Eigenvalues --- 0.14707 0.14995 0.15174 0.15490 0.15546 Eigenvalues --- 0.15978 0.15993 0.16006 0.16032 0.16115 Eigenvalues --- 0.16148 0.16358 0.16529 0.16658 0.17294 Eigenvalues --- 0.17992 0.18598 0.19286 0.19803 0.20000 Eigenvalues --- 0.20358 0.21940 0.22015 0.23283 0.28203 Eigenvalues --- 0.28833 0.32638 0.33610 0.33783 0.33855 Eigenvalues --- 0.33955 0.34012 0.34075 0.34096 0.34122 Eigenvalues --- 0.34239 0.34335 0.34430 0.34527 0.34695 Eigenvalues --- 0.34827 0.34968 0.35118 0.35128 0.35140 Eigenvalues --- 0.35160 0.35175 0.41185 0.41402 0.42650 Eigenvalues --- 0.44238 0.45682 0.46003 0.46683 0.61495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.28616733D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80387 0.18574 0.00989 -0.02153 0.02202 Iteration 1 RMS(Cart)= 0.00053841 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 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 2.53760 0.00000 0.00000 -0.00001 0.00000 2.53760 R2 2.84344 0.00000 0.00000 0.00000 0.00000 2.84344 R3 2.06232 0.00000 0.00000 0.00001 0.00001 2.06232 R4 2.85914 -0.00001 -0.00002 -0.00001 -0.00003 2.85911 R5 2.06228 0.00000 0.00001 0.00000 0.00000 2.06229 R6 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 R7 2.91695 0.00001 0.00000 0.00001 0.00002 2.91696 R8 3.64222 0.00000 0.00003 0.00000 0.00003 3.64225 R9 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R10 2.07015 0.00000 -0.00001 0.00000 0.00000 2.07014 R11 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R12 3.57539 0.00000 0.00000 -0.00001 0.00000 3.57538 R13 3.57977 0.00000 0.00000 0.00001 0.00000 3.57978 R14 3.58337 0.00000 0.00000 0.00000 0.00000 3.58337 R15 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R16 2.07077 0.00000 0.00000 0.00000 0.00000 2.07076 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R19 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R20 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R21 2.66203 0.00000 0.00000 0.00000 0.00000 2.66203 R22 2.65822 0.00000 0.00000 0.00000 0.00000 2.65823 R23 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R24 2.05776 0.00000 0.00000 0.00000 -0.00001 2.05775 R25 2.63911 0.00000 0.00000 0.00000 0.00000 2.63911 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 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 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 2.05528 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07625 0.00000 0.00001 -0.00001 0.00000 2.07625 R33 2.07724 0.00000 -0.00001 0.00000 -0.00001 2.07723 R34 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 A1 2.27749 0.00000 0.00000 0.00001 0.00001 2.27750 A2 2.02180 0.00000 0.00000 -0.00001 -0.00002 2.02178 A3 1.98390 0.00000 0.00000 0.00000 0.00000 1.98390 A4 2.30844 0.00000 0.00001 0.00001 0.00002 2.30846 A5 2.00598 0.00000 0.00000 0.00000 0.00000 2.00598 A6 1.96843 0.00000 -0.00001 -0.00001 -0.00003 1.96841 A7 1.84343 0.00000 0.00001 -0.00001 0.00000 1.84343 A8 2.04580 -0.00001 0.00003 0.00003 0.00006 2.04587 A9 1.92342 0.00001 -0.00010 -0.00001 -0.00011 1.92331 A10 1.85622 -0.00004 0.00001 -0.00001 0.00000 1.85623 A11 1.80931 0.00005 0.00003 0.00002 0.00005 1.80936 A12 1.96422 0.00000 0.00002 -0.00002 0.00000 1.96421 A13 1.93682 0.00000 0.00002 0.00002 0.00004 1.93686 A14 1.92001 0.00000 0.00000 -0.00001 -0.00001 1.92000 A15 1.97722 0.00000 -0.00002 -0.00001 -0.00002 1.97720 A16 1.88524 0.00000 0.00000 -0.00001 0.00000 1.88523 A17 1.87460 0.00000 0.00000 0.00000 0.00001 1.87460 A18 1.86625 0.00000 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-0.00017 -0.00015 -0.00032 -1.07301 D33 3.10806 -0.00001 -0.00016 -0.00014 -0.00030 3.10775 D34 1.03503 -0.00001 -0.00019 -0.00013 -0.00032 1.03471 D35 -3.13469 0.00000 0.00000 -0.00023 -0.00023 -3.13492 D36 -1.05572 0.00000 0.00001 -0.00025 -0.00024 -1.05596 D37 1.03970 0.00000 -0.00001 -0.00024 -0.00024 1.03946 D38 -1.03230 0.00000 -0.00003 -0.00023 -0.00026 -1.03256 D39 1.04667 0.00000 -0.00001 -0.00026 -0.00027 1.04640 D40 -3.14110 0.00000 -0.00003 -0.00024 -0.00027 -3.14137 D41 1.05736 0.00000 -0.00001 -0.00027 -0.00027 1.05709 D42 3.13634 0.00000 0.00001 -0.00029 -0.00029 3.13605 D43 -1.05143 0.00000 -0.00001 -0.00027 -0.00029 -1.05172 D44 -3.12295 0.00000 -0.00004 -0.00011 -0.00015 -3.12310 D45 -1.03026 0.00000 -0.00003 -0.00012 -0.00015 -1.03042 D46 1.06909 0.00000 -0.00006 -0.00008 -0.00014 1.06895 D47 1.04517 0.00000 0.00000 -0.00010 -0.00011 1.04506 D48 3.13785 0.00000 0.00001 -0.00012 -0.00011 3.13774 D49 -1.04598 0.00000 -0.00002 -0.00008 -0.00010 -1.04608 D50 -1.05575 0.00000 -0.00001 -0.00008 -0.00009 -1.05584 D51 1.03693 0.00000 0.00000 -0.00010 -0.00010 1.03684 D52 3.13629 0.00000 -0.00002 -0.00006 -0.00008 3.13621 D53 1.16684 0.00000 0.00037 0.00003 0.00040 1.16724 D54 -1.96648 0.00000 0.00039 0.00006 0.00044 -1.96604 D55 -3.00336 0.00000 0.00034 0.00006 0.00039 -3.00297 D56 0.14650 0.00000 0.00036 0.00008 0.00044 0.14694 D57 -0.90998 0.00000 0.00036 0.00003 0.00039 -0.90960 D58 2.23988 0.00000 0.00037 0.00006 0.00043 2.24031 D59 -3.13280 0.00000 0.00002 0.00003 0.00005 -3.13275 D60 0.01241 0.00000 0.00002 0.00004 0.00007 0.01248 D61 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D62 -3.13704 0.00000 0.00001 0.00002 0.00003 -3.13701 D63 3.13358 0.00000 -0.00002 -0.00004 -0.00007 3.13352 D64 -0.01105 0.00000 -0.00002 -0.00001 -0.00003 -0.01109 D65 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D66 3.13855 0.00000 -0.00001 0.00001 0.00001 3.13856 D67 -0.00113 0.00000 0.00001 0.00000 0.00001 -0.00112 D68 -3.14026 0.00000 0.00001 -0.00001 0.00000 -3.14026 D69 3.13689 0.00000 0.00000 -0.00001 0.00000 3.13688 D70 -0.00224 0.00000 0.00000 -0.00002 -0.00002 -0.00226 D71 0.00037 0.00000 -0.00001 -0.00001 -0.00002 0.00034 D72 -3.14006 0.00000 0.00000 -0.00002 -0.00001 -3.14007 D73 3.13949 0.00000 -0.00001 0.00001 -0.00001 3.13949 D74 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D75 0.00055 0.00000 0.00001 0.00000 0.00001 0.00056 D76 -3.14003 0.00000 0.00001 0.00000 0.00001 -3.14002 D77 3.14098 0.00000 -0.00001 0.00001 0.00000 3.14097 D78 0.00039 0.00000 -0.00001 0.00001 0.00000 0.00040 D79 -0.00074 0.00000 0.00000 0.00002 0.00002 -0.00072 D80 -3.13932 0.00000 0.00000 -0.00002 -0.00001 -3.13934 D81 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D82 0.00126 0.00000 0.00000 -0.00002 -0.00002 0.00124 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003065 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-6.654344D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104618 0.232729 -0.038737 2 6 0 1.157974 0.898757 0.461325 3 6 0 2.029580 0.660719 1.674889 4 1 0 2.992339 1.144513 1.447957 5 6 0 2.353803 -0.804896 2.034782 6 1 0 2.634212 -1.375787 1.141189 7 1 0 3.193454 -0.841366 2.737432 8 1 0 1.518242 -1.328897 2.509237 9 14 0 1.361085 1.660799 3.180812 10 6 0 -0.252859 0.905048 3.816211 11 1 0 -0.644799 1.471517 4.669325 12 1 0 -1.013711 0.924033 3.027843 13 1 0 -0.133643 -0.136445 4.135947 14 6 0 1.050736 3.454213 2.655588 15 1 0 0.687025 4.049391 3.501400 16 1 0 1.962069 3.936758 2.282401 17 1 0 0.298813 3.504074 1.859844 18 6 0 2.673767 1.636215 4.549012 19 6 0 3.905670 2.295382 4.369257 20 6 0 4.892290 2.283964 5.355458 21 6 0 4.669316 1.608315 6.557189 22 6 0 3.457635 0.947730 6.761974 23 6 0 2.475846 0.963558 5.768475 24 1 0 1.538710 0.443115 5.952356 25 1 0 3.275633 0.420612 7.695401 26 1 0 5.435165 1.598359 7.328611 27 1 0 5.833052 2.802980 5.188585 28 1 0 4.102733 2.833191 3.443157 29 6 0 -0.585616 -1.012013 0.449390 30 1 0 -1.661011 -0.825552 0.575547 31 1 0 -0.498312 -1.823980 -0.286393 32 1 0 -0.200538 -1.379867 1.400947 33 1 0 -0.334128 0.649492 -0.946934 34 1 0 1.435437 1.799984 -0.088018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342839 0.000000 3 C 2.612503 1.512976 0.000000 4 H 3.373506 2.097315 1.101117 0.000000 5 C 3.230321 2.609254 1.543590 2.133609 0.000000 6 H 3.221551 2.795540 2.190382 2.564035 1.096839 7 H 4.289720 3.514523 2.177122 2.376323 1.095473 8 H 3.305931 3.047323 2.217245 3.068718 1.094461 9 Si 3.739464 2.831532 1.927395 2.435227 2.894568 10 C 3.929431 3.639471 3.139186 4.024585 3.590554 11 H 4.925655 4.613600 4.095894 4.869591 4.595050 12 H 3.336537 3.362123 3.340874 4.311970 3.913503 13 H 4.197743 4.030232 3.372212 4.317164 3.324019 14 C 4.304938 3.369962 3.118255 3.250063 4.497042 15 H 5.238194 4.403446 4.076971 4.239035 5.337904 16 H 4.749488 3.632125 3.332576 3.091017 4.764247 17 H 3.787351 3.079235 3.333832 3.604479 4.777113 18 C 5.442219 4.421613 3.102766 3.155916 3.518914 19 C 6.175188 4.977180 3.667623 3.269965 4.179687 20 C 7.498447 6.310027 4.937268 4.491851 5.197293 21 C 8.138486 7.070541 5.630542 5.397372 5.624709 22 C 7.616011 6.707385 5.291517 5.337978 5.161055 23 C 6.315104 5.468713 4.128960 4.355041 4.133132 24 H 6.163934 5.523042 4.311036 4.784831 4.191574 25 H 8.361072 7.552811 6.152793 6.295621 5.864661 26 H 9.195515 8.120555 6.666465 6.384001 6.579898 27 H 8.169825 6.915880 5.603725 4.981211 5.921859 28 H 5.905159 4.615729 3.484876 2.839970 4.275271 29 C 1.504684 2.586754 3.337534 4.295289 3.346125 30 H 2.148197 3.306504 4.127713 5.127954 4.271828 31 H 2.157523 3.273478 4.050999 4.899444 3.815880 32 H 2.183180 2.814352 3.035204 4.070524 2.693881 33 H 1.091335 2.066809 3.530043 4.128672 4.269759 34 H 2.056646 1.091316 2.181461 2.283157 3.483543 6 7 8 9 10 6 H 0.000000 7 H 1.773795 0.000000 8 H 1.766110 1.759572 0.000000 9 Si 3.873212 3.132888 3.068223 0.000000 10 C 4.548970 4.011334 3.136158 1.892011 0.000000 11 H 5.595248 4.879940 4.145726 2.505008 1.096498 12 H 4.707014 4.571783 3.428619 2.491160 1.095801 13 H 4.262108 3.677272 2.607077 2.525189 1.095971 14 C 5.303744 4.801035 4.808130 1.894336 3.089441 15 H 6.228539 5.548454 5.531843 2.502500 3.296874 16 H 5.475151 4.955182 5.289192 2.519586 4.055828 17 H 5.457436 5.294522 5.026562 2.504206 3.299492 18 C 4.548295 3.112926 3.779922 1.896236 3.104311 19 C 5.051189 3.606840 4.721745 2.879237 4.419531 20 C 6.021026 4.416762 5.704203 4.193665 5.544660 21 C 6.509960 4.771756 5.911209 4.727268 5.677619 22 C 6.137588 4.412210 5.199042 4.210547 4.737838 23 C 5.187426 3.599990 4.098168 2.902556 3.355680 24 H 5.258884 3.837161 3.872404 3.032451 2.825991 25 H 6.826139 5.116717 5.748521 5.058168 5.266218 26 H 7.414518 5.661842 6.865674 5.814315 6.720957 27 H 6.638982 5.124147 6.547434 5.033310 6.521033 28 H 5.017081 3.850611 4.987461 2.993319 4.777875 29 C 3.313339 4.421044 2.961352 4.288851 3.888616 30 H 4.367110 5.314115 3.755018 4.701320 3.934433 31 H 3.471537 4.872184 3.482405 5.255716 4.933476 32 H 2.846629 3.687188 2.045755 3.853860 3.325218 33 H 4.156087 5.314230 4.392086 4.575454 4.770688 34 H 3.610198 4.248590 4.067245 3.272637 4.346752 11 12 13 14 15 11 H 0.000000 12 H 1.769265 0.000000 13 H 1.769552 1.768341 0.000000 14 C 3.295611 3.286689 4.060423 0.000000 15 H 3.127817 3.589515 4.312467 1.096321 0.000000 16 H 4.309359 4.299705 4.941520 1.096652 1.767592 17 H 3.593727 3.121466 4.315211 1.095940 1.772790 18 C 3.324828 4.051994 3.345818 3.086163 3.296673 19 C 4.634173 5.280179 4.720621 3.525648 3.766882 20 C 5.638280 6.492153 5.710129 4.839041 4.923263 21 C 5.641149 6.724680 5.654645 5.632402 5.581697 22 C 4.635029 5.825567 4.579162 5.379407 5.284688 23 C 3.347323 4.437300 3.268728 4.233717 4.226331 24 H 2.733403 3.911383 2.536138 4.491492 4.442722 25 H 5.062739 6.359088 4.960160 6.289087 6.120341 26 H 6.637308 7.780702 6.649381 6.671173 6.572666 27 H 6.633624 7.421415 6.734219 5.450754 5.557133 28 H 5.088880 5.476802 5.219729 3.212572 3.626237 29 C 4.896864 3.252685 3.815967 5.243294 6.045841 30 H 4.802940 3.081201 3.934993 5.476909 6.151338 31 H 5.953225 4.336054 4.747404 6.238118 7.088644 32 H 4.360052 2.935302 3.005129 5.148606 5.888677 33 H 5.684594 4.041789 5.147191 4.771004 5.691199 34 H 5.202651 4.058842 4.904452 3.226739 4.301613 16 17 18 19 20 16 H 0.000000 17 H 1.769800 0.000000 18 C 3.307044 4.044865 0.000000 19 C 3.290391 4.557138 1.408686 0.000000 20 C 4.556490 5.899832 2.447810 1.395042 0.000000 21 C 5.569978 6.690311 2.831213 2.417077 1.396559 22 C 5.589059 6.367412 2.446561 2.782444 2.412891 23 C 4.610487 5.145006 1.406673 2.403322 2.784467 24 H 5.084618 5.258847 2.163612 3.396997 3.871886 25 H 6.587056 7.240368 3.426324 3.869747 3.400146 26 H 6.557038 7.740884 3.918280 3.403376 2.158263 27 H 4.971505 6.496141 3.428041 2.154937 1.087317 28 H 2.673510 4.174539 2.167397 1.088915 2.140549 29 C 5.860116 4.813174 5.868867 6.817322 8.058562 30 H 6.222512 4.923006 6.374875 7.424311 8.686909 31 H 6.770396 5.799129 6.739152 7.618351 8.818405 32 H 5.806921 4.930803 5.221945 6.259334 7.416112 33 H 5.148519 4.053056 6.342436 6.996194 8.349077 34 H 3.234506 2.826660 4.802326 5.120036 6.466490 21 22 23 24 25 21 C 0.000000 22 C 1.395163 0.000000 23 C 2.418490 1.396854 0.000000 24 H 3.394731 2.142985 1.087610 0.000000 25 H 2.156042 1.087320 2.155805 2.460815 0.000000 26 H 1.087068 2.157550 3.405080 4.290807 2.487007 27 H 2.157448 3.400016 3.871766 4.959201 4.301185 28 H 3.393897 3.871132 3.398439 4.310772 4.958449 29 C 8.472641 7.748367 6.447332 6.075591 8.334647 30 H 9.043052 8.222952 6.876117 6.384184 8.753039 31 H 9.236863 8.544668 7.299137 6.943426 9.109878 32 H 7.696203 6.894966 5.632936 5.202267 7.412533 33 H 9.070042 8.596143 7.286378 7.151945 9.368710 34 H 7.392800 7.192914 6.006710 6.191759 8.116070 26 27 28 29 30 26 H 0.000000 27 H 2.487797 0.000000 28 H 4.289166 2.457933 0.000000 29 C 9.507236 8.843836 6.762311 0.000000 30 H 10.091329 9.518788 7.404750 1.098707 0.000000 31 H 10.242404 9.564010 7.534479 1.099221 1.758314 32 H 8.704493 8.261151 6.359137 1.090441 1.766785 33 H 10.132608 8.961931 6.612652 2.184849 2.500864 34 H 8.428811 6.941725 4.544356 3.504396 4.113605 31 32 33 34 31 H 0.000000 32 H 1.770033 0.000000 33 H 2.565410 3.106234 0.000000 34 H 4.112401 3.873613 2.278756 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1909535 0.3225359 0.3167052 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.9972168291 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000019 -0.000019 -0.000039 Rot= 1.000000 0.000006 0.000006 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) = -796.936502592 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 0.000102439 -0.000084808 -0.000091009 2 6 -0.000145291 0.000121612 0.000128656 3 6 -0.000000282 0.000100862 0.000020554 4 1 0.000053799 -0.000131996 -0.000059169 5 6 -0.000002829 -0.000000369 0.000001148 6 1 -0.000003014 -0.000002226 0.000000893 7 1 -0.000004012 -0.000004168 0.000001876 8 1 -0.000004860 0.000000988 -0.000000411 9 14 0.000002339 -0.000000241 0.000000212 10 6 -0.000003112 0.000004039 -0.000003206 11 1 -0.000000814 0.000006561 -0.000004212 12 1 0.000000546 0.000007657 -0.000004971 13 1 -0.000004549 0.000005116 -0.000003775 14 6 0.000008771 0.000000989 -0.000001473 15 1 0.000007485 0.000003405 -0.000000975 16 1 0.000009434 0.000000067 0.000001545 17 1 0.000008443 0.000004416 -0.000001555 18 6 -0.000001503 -0.000003249 0.000002234 19 6 0.000002456 -0.000005850 0.000004517 20 6 -0.000000596 -0.000008943 0.000004584 21 6 -0.000004971 -0.000009505 0.000005687 22 6 -0.000005049 -0.000005313 0.000003341 23 6 -0.000004982 -0.000002860 -0.000000245 24 1 -0.000006470 0.000000105 -0.000000381 25 1 -0.000009508 -0.000005261 0.000002451 26 1 -0.000005407 -0.000011096 0.000006482 27 1 0.000001441 -0.000011753 0.000007497 28 1 0.000004065 -0.000006319 0.000004417 29 6 -0.000000934 0.000007096 -0.000004630 30 1 -0.000000358 0.000010296 -0.000006641 31 1 -0.000002272 0.000006896 -0.000004889 32 1 -0.000004329 0.000005768 -0.000003986 33 1 0.000005788 0.000006657 -0.000004015 34 1 0.000008138 0.000001426 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145291 RMS 0.000033591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117660 RMS 0.000014224 Search for a local minimum. Step number 7 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 6 7 DE= -6.15D-09 DEPred=-6.65D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 2.98D-03 DXMaxT set to 4.75D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00087 0.00103 0.00111 0.00158 0.00174 Eigenvalues --- 0.00296 0.00927 0.01298 0.01877 0.01994 Eigenvalues --- 0.02072 0.02138 0.02147 0.02252 0.02341 Eigenvalues --- 0.02372 0.02469 0.02537 0.02860 0.02906 Eigenvalues --- 0.03242 0.03298 0.03735 0.04057 0.04729 Eigenvalues --- 0.05054 0.05143 0.05286 0.05400 0.05541 Eigenvalues --- 0.06935 0.06956 0.08218 0.09584 0.11694 Eigenvalues --- 0.11876 0.13133 0.13498 0.13802 0.14172 Eigenvalues --- 0.14688 0.14979 0.15172 0.15453 0.15501 Eigenvalues --- 0.15962 0.15992 0.15996 0.16028 0.16113 Eigenvalues --- 0.16164 0.16346 0.16531 0.16668 0.17286 Eigenvalues --- 0.18012 0.18544 0.19319 0.19802 0.20001 Eigenvalues --- 0.20357 0.21936 0.22016 0.23284 0.28076 Eigenvalues --- 0.28754 0.32672 0.33614 0.33782 0.33836 Eigenvalues --- 0.33946 0.34018 0.34068 0.34088 0.34119 Eigenvalues --- 0.34242 0.34325 0.34450 0.34527 0.34702 Eigenvalues --- 0.34782 0.34973 0.35120 0.35129 0.35144 Eigenvalues --- 0.35160 0.35178 0.41180 0.41401 0.42799 Eigenvalues --- 0.44436 0.45681 0.45931 0.46682 0.61702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.26433748D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89736 0.08183 0.02159 -0.00511 0.00433 Iteration 1 RMS(Cart)= 0.00008623 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.53760 0.00000 0.00000 0.00000 0.00000 2.53760 R2 2.84344 0.00000 0.00000 0.00000 0.00000 2.84344 R3 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R4 2.85911 0.00000 0.00000 0.00000 0.00000 2.85911 R5 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R6 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 R7 2.91696 0.00000 0.00000 0.00000 0.00000 2.91696 R8 3.64225 0.00000 0.00000 -0.00001 -0.00001 3.64224 R9 2.07272 0.00000 0.00000 0.00000 0.00000 2.07273 R10 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R11 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R12 3.57538 0.00000 0.00000 0.00000 0.00000 3.57539 R13 3.57978 0.00000 0.00000 0.00000 0.00000 3.57978 R14 3.58337 0.00000 0.00000 0.00000 0.00000 3.58336 R15 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R16 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 R17 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R20 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R21 2.66203 0.00000 0.00000 0.00000 0.00000 2.66203 R22 2.65823 0.00000 0.00000 0.00000 0.00000 2.65823 R23 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R25 2.63911 0.00000 0.00000 0.00000 0.00000 2.63911 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 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 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 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R33 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 R34 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 A1 2.27750 0.00000 0.00000 0.00000 0.00000 2.27750 A2 2.02178 0.00000 0.00000 0.00000 0.00000 2.02178 A3 1.98390 0.00000 0.00000 0.00000 0.00000 1.98390 A4 2.30846 0.00000 0.00000 0.00000 0.00000 2.30846 A5 2.00598 0.00000 0.00000 0.00000 0.00000 2.00598 A6 1.96841 0.00000 0.00000 0.00000 0.00000 1.96841 A7 1.84343 0.00000 0.00000 0.00000 0.00000 1.84343 A8 2.04587 -0.00001 0.00000 0.00000 0.00000 2.04587 A9 1.92331 0.00001 0.00000 0.00000 0.00000 1.92332 A10 1.85623 -0.00004 0.00000 -0.00001 -0.00001 1.85622 A11 1.80936 0.00004 0.00000 0.00002 0.00002 1.80938 A12 1.96421 0.00000 0.00000 -0.00001 -0.00001 1.96421 A13 1.93686 0.00000 0.00000 0.00001 0.00000 1.93686 A14 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A15 1.97720 0.00000 0.00000 0.00000 0.00000 1.97720 A16 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A17 1.87460 0.00000 0.00000 0.00000 0.00000 1.87460 A18 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A19 1.92943 0.00000 0.00000 -0.00001 -0.00001 1.92942 A20 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A21 1.89328 0.00000 0.00000 0.00001 0.00001 1.89329 A22 1.90871 0.00000 0.00000 0.00000 0.00000 1.90872 A23 1.92093 0.00000 0.00000 0.00000 0.00001 1.92094 A24 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93889 A26 1.92171 0.00000 0.00000 -0.00001 -0.00001 1.92170 A27 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A28 1.87823 0.00000 0.00000 0.00000 0.00000 1.87824 A29 1.87846 0.00000 0.00000 0.00001 0.00000 1.87847 A30 1.87746 0.00000 0.00000 0.00000 0.00000 1.87746 A31 1.93308 0.00000 0.00000 0.00000 0.00000 1.93308 A32 1.95496 0.00000 0.00000 0.00000 0.00001 1.95496 A33 1.93563 0.00000 -0.00001 0.00000 0.00000 1.93562 A34 1.87481 0.00000 0.00000 -0.00001 0.00000 1.87481 A35 1.88374 0.00000 0.00000 -0.00001 -0.00001 1.88373 A36 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A37 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A38 2.13448 0.00000 0.00000 0.00000 0.00000 2.13448 A39 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A40 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A41 2.09197 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A45 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A47 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A48 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A53 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A54 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 A55 1.92394 0.00000 0.00000 -0.00001 -0.00001 1.92393 A56 1.93637 0.00000 0.00000 0.00000 0.00000 1.93637 A57 1.98249 0.00000 0.00000 0.00000 0.00000 1.98249 A58 1.85455 0.00000 0.00000 0.00000 0.00000 1.85455 A59 1.87832 0.00000 0.00000 0.00000 0.00000 1.87832 A60 1.88271 0.00000 0.00000 0.00000 0.00000 1.88271 D1 -0.00164 0.00003 0.00001 0.00002 0.00003 -0.00161 D2 -3.11278 -0.00003 0.00000 0.00000 0.00000 -3.11278 D3 3.13955 0.00003 0.00001 0.00002 0.00002 3.13958 D4 0.02842 -0.00003 0.00000 0.00000 0.00000 0.02841 D5 2.19367 0.00000 0.00002 0.00002 0.00004 2.19371 D6 -2.04008 0.00000 0.00002 0.00001 0.00003 -2.04005 D7 0.08424 0.00000 0.00002 0.00002 0.00004 0.08428 D8 -0.94754 0.00000 0.00002 0.00002 0.00004 -0.94749 D9 1.10190 0.00000 0.00002 0.00002 0.00004 1.10194 D10 -3.05697 0.00000 0.00002 0.00002 0.00005 -3.05692 D11 2.70526 -0.00012 0.00000 0.00000 0.00000 2.70526 D12 0.64224 -0.00006 0.00000 0.00002 0.00002 0.64225 D13 -1.63425 -0.00006 0.00000 0.00003 0.00003 -1.63422 D14 -0.46629 -0.00006 0.00001 0.00002 0.00003 -0.46626 D15 -2.52931 0.00000 0.00001 0.00003 0.00004 -2.52927 D16 1.47739 0.00000 0.00001 0.00004 0.00005 1.47744 D17 0.78388 -0.00001 -0.00002 -0.00003 -0.00005 0.78383 D18 2.86916 -0.00001 -0.00002 -0.00003 -0.00005 2.86911 D19 -1.32649 -0.00001 -0.00002 -0.00004 -0.00005 -1.32654 D20 -1.27225 0.00002 -0.00002 -0.00002 -0.00004 -1.27228 D21 0.81303 0.00002 -0.00002 -0.00002 -0.00004 0.81300 D22 2.90057 0.00002 -0.00001 -0.00002 -0.00004 2.90053 D23 3.04121 -0.00001 -0.00001 -0.00004 -0.00005 3.04116 D24 -1.15670 -0.00001 -0.00001 -0.00004 -0.00005 -1.15675 D25 0.93084 -0.00001 -0.00001 -0.00004 -0.00005 0.93079 D26 1.24606 -0.00001 0.00005 -0.00004 0.00001 1.24607 D27 -0.85636 -0.00001 0.00005 -0.00004 0.00001 -0.85635 D28 -2.92940 -0.00001 0.00005 -0.00004 0.00001 -2.92939 D29 -3.07141 0.00002 0.00005 -0.00003 0.00002 -3.07139 D30 1.10936 0.00002 0.00005 -0.00003 0.00002 1.10938 D31 -0.96368 0.00002 0.00005 -0.00003 0.00002 -0.96366 D32 -1.07301 -0.00001 0.00005 -0.00004 0.00001 -1.07300 D33 3.10775 -0.00001 0.00005 -0.00003 0.00002 3.10777 D34 1.03471 -0.00001 0.00005 -0.00003 0.00001 1.03473 D35 -3.13492 0.00000 0.00000 0.00001 0.00002 -3.13491 D36 -1.05596 0.00000 0.00000 0.00001 0.00001 -1.05595 D37 1.03946 0.00000 0.00000 0.00001 0.00001 1.03947 D38 -1.03256 0.00000 0.00000 0.00000 0.00001 -1.03256 D39 1.04640 0.00000 0.00001 0.00000 0.00000 1.04640 D40 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D41 1.05709 0.00000 0.00001 0.00000 0.00001 1.05710 D42 3.13605 0.00000 0.00001 0.00000 0.00001 3.13606 D43 -1.05172 0.00000 0.00001 0.00000 0.00001 -1.05171 D44 -3.12310 0.00000 0.00001 -0.00002 -0.00002 -3.12311 D45 -1.03042 0.00000 0.00001 -0.00002 -0.00001 -1.03043 D46 1.06895 0.00000 0.00001 -0.00002 -0.00001 1.06894 D47 1.04506 0.00000 0.00001 -0.00001 0.00000 1.04506 D48 3.13774 0.00000 0.00001 -0.00001 0.00000 3.13774 D49 -1.04608 0.00000 0.00001 0.00000 0.00000 -1.04607 D50 -1.05584 0.00000 0.00001 -0.00001 -0.00001 -1.05585 D51 1.03684 0.00000 0.00001 -0.00002 0.00000 1.03683 D52 3.13621 0.00000 0.00001 -0.00001 0.00000 3.13620 D53 1.16724 0.00000 0.00011 0.00000 0.00011 1.16735 D54 -1.96604 0.00000 0.00012 0.00000 0.00011 -1.96592 D55 -3.00297 0.00000 0.00011 -0.00001 0.00010 -3.00286 D56 0.14694 0.00000 0.00011 -0.00001 0.00011 0.14705 D57 -0.90960 0.00000 0.00011 0.00000 0.00011 -0.90949 D58 2.24031 0.00000 0.00011 0.00000 0.00011 2.24042 D59 -3.13275 0.00000 0.00000 0.00001 0.00001 -3.13274 D60 0.01248 0.00000 0.00001 0.00001 0.00001 0.01250 D61 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D62 -3.13701 0.00000 0.00000 0.00001 0.00001 -3.13700 D63 3.13352 0.00000 0.00000 0.00000 -0.00001 3.13351 D64 -0.01109 0.00000 -0.00001 -0.00001 -0.00002 -0.01110 D65 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D66 3.13856 0.00000 0.00000 -0.00001 -0.00001 3.13855 D67 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D68 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D69 3.13688 0.00000 0.00000 -0.00001 -0.00001 3.13687 D70 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D71 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D72 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D73 3.13949 0.00000 0.00000 0.00000 0.00000 3.13948 D74 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D75 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D76 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14002 D77 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D78 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D79 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D80 -3.13934 0.00000 0.00000 0.00000 0.00001 -3.13933 D81 3.13986 0.00000 0.00000 0.00000 -0.00001 3.13985 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.086775D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5047 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.513 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0913 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5436 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9274 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0945 -DE/DX = 0.0 ! ! R12 R(9,10) 1.892 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8943 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8962 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -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) 1.0959 -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) 1.395 -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) 1.3952 -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) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0992 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.4911 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.8395 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.6694 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.265 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.9341 -DE/DX = 0.0 ! ! A6 A(3,2,34) 112.7816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6206 -DE/DX = 0.0 ! ! A8 A(2,3,5) 117.2195 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.1976 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.354 -DE/DX = 0.0 ! ! A11 A(4,3,9) 103.6686 -DE/DX = 0.0 ! ! A12 A(5,3,9) 112.5412 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.974 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.008 -DE/DX = 0.0 ! ! A15 A(3,5,8) 113.2851 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0158 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.4069 -DE/DX = 0.0 ! ! A18 A(7,5,8) 106.9277 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5483 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.3553 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.4771 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3613 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0612 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0103 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0906 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1058 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6296 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6148 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.628 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5706 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7573 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0107 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9032 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4188 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9301 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6411 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4804 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2968 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2212 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6306 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8608 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5083 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9573 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9674 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0751 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6062 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1713 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2225 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0437 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0607 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8956 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.541 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7771 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6817 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2336 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.9458 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.5882 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2577 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6198 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8711 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.0942 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -178.3491 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 179.8831 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 1.6281 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 125.6878 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.8881 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.8264 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.2898 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.1343 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.1512 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 154.9999 -DE/DX = -0.0001 ! ! D12 D(1,2,3,5) 36.7974 -DE/DX = -0.0001 ! ! D13 D(1,2,3,9) -93.6354 -DE/DX = -0.0001 ! ! D14 D(34,2,3,4) -26.7163 -DE/DX = -0.0001 ! ! D15 D(34,2,3,5) -144.9189 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 84.6483 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 44.9131 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 164.3909 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -76.002 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -72.8943 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 46.5835 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 166.1905 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) 174.2484 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -66.2738 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 53.3333 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 71.3939 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -49.0658 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -167.8425 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -175.9786 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 63.5617 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -55.215 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -61.479 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 178.0612 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 59.2846 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -179.6178 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.5021 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.5565 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.1616 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.9541 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.9873 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.5668 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.6825 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.2589 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.9402 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.0385 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.2464 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.8776 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.7794 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.9357 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.4953 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.4065 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.6914 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.8782 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.6456 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.0573 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.4189 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.116 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.3602 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4933 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.7153 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0541 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7374 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5372 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6352 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0013 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8263 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0641 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9237 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7301 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1295 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0197 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9129 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8792 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0534 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0319 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9099 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9645 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0227 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0414 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8708 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9006 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01173236 RMS(Int)= 0.00513993 Iteration 2 RMS(Cart)= 0.00010654 RMS(Int)= 0.00513977 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00513977 Iteration 1 RMS(Cart)= 0.00718305 RMS(Int)= 0.00313822 Iteration 2 RMS(Cart)= 0.00439379 RMS(Int)= 0.00349143 Iteration 3 RMS(Cart)= 0.00268605 RMS(Int)= 0.00399033 Iteration 4 RMS(Cart)= 0.00164145 RMS(Int)= 0.00436588 Iteration 5 RMS(Cart)= 0.00100286 RMS(Int)= 0.00461494 Iteration 6 RMS(Cart)= 0.00061262 RMS(Int)= 0.00477317 Iteration 7 RMS(Cart)= 0.00037421 RMS(Int)= 0.00487184 Iteration 8 RMS(Cart)= 0.00022856 RMS(Int)= 0.00493282 Iteration 9 RMS(Cart)= 0.00013960 RMS(Int)= 0.00497032 Iteration 10 RMS(Cart)= 0.00008526 RMS(Int)= 0.00499331 Iteration 11 RMS(Cart)= 0.00005207 RMS(Int)= 0.00500739 Iteration 12 RMS(Cart)= 0.00003180 RMS(Int)= 0.00501600 Iteration 13 RMS(Cart)= 0.00001942 RMS(Int)= 0.00502127 Iteration 14 RMS(Cart)= 0.00001186 RMS(Int)= 0.00502448 Iteration 15 RMS(Cart)= 0.00000725 RMS(Int)= 0.00502645 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.00502765 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00502838 Iteration 18 RMS(Cart)= 0.00000165 RMS(Int)= 0.00502883 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00502910 Iteration 20 RMS(Cart)= 0.00000062 RMS(Int)= 0.00502927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101372 0.254726 -0.024214 2 6 0 1.182588 0.890217 0.455918 3 6 0 2.052303 0.642973 1.669003 4 1 0 3.000469 1.164076 1.463871 5 6 0 2.380687 -0.821384 2.030245 6 1 0 2.674689 -1.389165 1.139032 7 1 0 3.212340 -0.854268 2.742531 8 1 0 1.542682 -1.350931 2.494128 9 14 0 1.368458 1.641723 3.168909 10 6 0 -0.243050 0.875389 3.797797 11 1 0 -0.643700 1.441009 4.647426 12 1 0 -0.999891 0.886670 3.005426 13 1 0 -0.117659 -0.164378 4.120777 14 6 0 1.047353 3.431439 2.637557 15 1 0 0.674750 4.025961 3.479959 16 1 0 1.956961 3.919925 2.267903 17 1 0 0.299237 3.473644 1.837786 18 6 0 2.674133 1.630447 4.543977 19 6 0 3.901908 2.298552 4.369018 20 6 0 4.883435 2.297025 5.360359 21 6 0 4.659344 1.622591 6.562565 22 6 0 3.451669 0.953286 6.762663 23 6 0 2.474978 0.959238 5.764036 24 1 0 1.540878 0.432117 5.944318 25 1 0 3.268815 0.427049 7.696421 26 1 0 5.421217 1.620331 7.337981 27 1 0 5.821081 2.822795 5.197110 28 1 0 4.099696 2.835622 3.442643 29 6 0 -0.617019 -0.967962 0.478932 30 1 0 -1.684122 -0.749337 0.623079 31 1 0 -0.566570 -1.783754 -0.256153 32 1 0 -0.226649 -1.345099 1.424689 33 1 0 -0.340471 0.682460 -0.925794 34 1 0 1.462674 1.793658 -0.088436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342909 0.000000 3 C 2.612251 1.512980 0.000000 4 H 3.383206 2.096583 1.101202 0.000000 5 C 3.251784 2.616014 1.543592 2.155682 0.000000 6 H 3.267641 2.808663 2.190393 2.594358 1.096847 7 H 4.308465 3.520187 2.177126 2.398660 1.095480 8 H 3.316256 3.050690 2.217251 3.084126 1.094468 9 Si 3.704768 2.821281 1.927398 2.408062 2.896215 10 C 3.887367 3.633293 3.139176 4.006366 3.589885 11 H 4.877153 4.605153 4.095888 4.846822 4.595103 12 H 3.284944 3.356072 3.340854 4.296071 3.911104 13 H 4.171879 4.029145 3.372203 4.306584 3.323209 14 C 4.251048 3.351962 3.118262 3.214519 4.498123 15 H 5.179788 4.385842 4.076986 4.202851 5.339349 16 H 4.704328 3.614149 3.332594 3.054518 4.766135 17 H 3.723926 3.060060 3.333831 3.573594 4.776688 18 C 5.420340 4.414168 3.102782 3.132259 3.523696 19 C 6.158067 4.968950 3.667706 3.246460 4.185448 20 C 7.485502 6.303088 4.937338 4.473449 5.203641 21 C 8.125997 7.065079 5.630565 5.381336 5.630916 22 C 7.600933 6.702816 5.291493 5.322143 5.166453 23 C 6.295568 5.463620 4.128919 4.336993 4.137716 24 H 6.142233 5.519127 4.310956 4.768708 4.194820 25 H 8.346892 7.549288 6.152747 6.281711 5.869659 26 H 9.185181 8.115530 6.666492 6.369721 6.586262 27 H 8.159184 6.908645 5.603825 4.964299 5.928354 28 H 5.887845 4.605936 3.485014 2.813877 4.280602 29 C 1.504729 2.586879 3.337164 4.312994 3.378506 30 H 2.148283 3.306676 4.122300 5.129666 4.302090 31 H 2.157625 3.273640 4.056320 4.936796 3.852285 32 H 2.183200 2.814446 3.034097 4.088005 2.727486 33 H 1.091342 2.066882 3.529859 4.135740 4.290038 34 H 2.055622 1.091318 2.181818 2.273949 3.488553 6 7 8 9 10 6 H 0.000000 7 H 1.773807 0.000000 8 H 1.766122 1.759584 0.000000 9 Si 3.874652 3.132359 3.072729 0.000000 10 C 4.550872 4.005624 3.137657 1.892016 0.000000 11 H 5.597358 4.875035 4.148721 2.505011 1.096501 12 H 4.708014 4.565399 3.425341 2.491166 1.095804 13 H 4.264753 3.669388 2.609718 2.525193 1.095972 14 C 5.303963 4.802652 4.810092 1.894340 3.089447 15 H 6.229228 5.549756 5.534992 2.502513 3.296889 16 H 5.475027 4.959250 5.291950 2.519594 4.055838 17 H 5.456917 5.294861 5.025282 2.504208 3.299492 18 C 4.551012 3.115876 3.790868 1.896241 3.104329 19 C 5.053527 3.614034 4.732852 2.879246 4.419544 20 C 6.023800 4.424504 5.716948 4.193679 5.544682 21 C 6.513390 4.777166 5.925166 4.727283 5.677651 22 C 6.141336 4.414294 5.212873 4.210556 4.737874 23 C 5.190910 3.600278 4.110761 2.902560 3.355712 24 H 5.262450 3.834060 3.883694 3.032453 2.826030 25 H 6.830152 5.117225 5.762343 5.058177 5.266258 26 H 7.418049 5.667534 6.879996 5.814334 6.720994 27 H 6.641415 5.133350 6.559787 5.033328 6.521055 28 H 5.018575 3.859125 4.996521 2.993324 4.777875 29 C 3.383561 4.449808 2.978588 4.241291 3.814795 30 H 4.435630 5.336518 3.778227 4.638605 3.846460 31 H 3.550774 4.912861 3.492896 5.216251 4.859035 32 H 2.915699 3.715409 2.067429 3.808907 3.249997 33 H 4.200753 5.332974 4.401910 4.539518 4.728533 34 H 3.620224 4.252906 4.069948 3.262247 4.342294 11 12 13 14 15 11 H 0.000000 12 H 1.769272 0.000000 13 H 1.769561 1.768345 0.000000 14 C 3.295610 3.286697 4.060430 0.000000 15 H 3.127821 3.589533 4.312482 1.096326 0.000000 16 H 4.309361 4.299715 4.941531 1.096654 1.767594 17 H 3.593718 3.121466 4.315212 1.095944 1.772793 18 C 3.324847 4.052011 3.345833 3.086166 3.296688 19 C 4.634161 5.280192 4.720654 3.525603 3.766818 20 C 5.638286 6.492175 5.710168 4.839015 4.923226 21 C 5.641189 6.724712 5.654675 5.632415 5.581724 22 C 4.635100 5.825603 4.579174 5.379449 5.284767 23 C 3.347398 4.437331 3.268727 4.233764 4.226419 24 H 2.733528 3.911420 2.536110 4.491566 4.442855 25 H 5.062832 6.359130 4.960163 6.289146 6.120449 26 H 6.637354 7.780740 6.649416 6.671190 6.572696 27 H 6.633618 7.421436 6.734266 5.450710 5.557062 28 H 5.088836 5.476802 5.219765 3.212469 3.626094 29 C 4.814581 3.157440 3.762731 5.175377 5.967754 30 H 4.698453 2.969894 3.876838 5.384976 6.043964 31 H 5.869423 4.237551 4.688434 6.178717 7.017991 32 H 4.280462 2.842082 2.945313 5.090132 5.821077 33 H 5.632773 3.991370 5.121979 4.709609 5.623196 34 H 5.195148 4.056949 4.903961 3.207157 4.282224 16 17 18 19 20 16 H 0.000000 17 H 1.769808 0.000000 18 C 3.307047 4.044871 0.000000 19 C 3.290343 4.557107 1.408690 0.000000 20 C 4.556461 5.899816 2.447820 1.395046 0.000000 21 C 5.569986 6.690327 2.831223 2.417081 1.396559 22 C 5.589094 6.367452 2.446564 2.782444 2.412892 23 C 4.610526 5.145049 1.406672 2.403324 2.784474 24 H 5.084679 5.258913 2.163612 3.397001 3.871897 25 H 6.587105 7.240424 3.426327 3.869747 3.400146 26 H 6.557049 7.740904 3.918294 3.403384 2.158266 27 H 4.971455 6.496109 3.428054 2.154946 1.087319 28 H 2.673395 4.174462 2.167398 1.088914 2.140553 29 C 5.806654 4.734329 5.840206 6.798793 8.046332 30 H 6.145319 4.821078 6.327022 7.384133 8.651875 31 H 6.728375 5.724896 6.723108 7.617397 8.826127 32 H 5.761913 4.864925 5.195996 6.244218 7.407262 33 H 5.095006 3.979612 6.317034 6.974567 8.331371 34 H 3.212112 2.808251 4.790983 5.106239 6.453243 21 22 23 24 25 21 C 0.000000 22 C 1.395166 0.000000 23 C 2.418500 1.396860 0.000000 24 H 3.394745 2.142995 1.087613 0.000000 25 H 2.156043 1.087320 2.155810 2.460824 0.000000 26 H 1.087072 2.157559 3.405095 4.290825 2.487013 27 H 2.157450 3.400020 3.871777 4.959214 4.301188 28 H 3.393901 3.871132 3.398439 4.310773 4.958448 29 C 8.459407 7.728563 6.419257 6.040462 8.314920 30 H 9.007946 8.183505 6.829844 6.333407 8.714794 31 H 9.241660 8.538232 7.281325 6.913557 9.101717 32 H 7.686214 6.877976 5.607021 5.168142 7.395498 33 H 9.053040 8.577066 7.263414 7.127454 9.350657 34 H 7.381312 7.183306 5.997703 6.184985 8.107636 26 27 28 29 30 26 H 0.000000 27 H 2.487798 0.000000 28 H 4.289173 2.457943 0.000000 29 C 9.497689 8.836298 6.745238 0.000000 30 H 10.059377 9.487358 7.365760 1.098764 0.000000 31 H 10.252426 9.579168 7.536164 1.099278 1.758405 32 H 8.698228 8.256969 6.345693 1.090448 1.766844 33 H 10.117640 8.946269 6.590481 2.184864 2.500889 34 H 8.417349 6.927613 4.528586 3.503367 4.107968 31 32 33 34 31 H 0.000000 32 H 1.770083 0.000000 33 H 2.565493 3.106240 0.000000 34 H 4.116290 3.872358 2.277557 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1973798 0.3233620 0.3179389 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.8769861421 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007625 -0.008278 -0.004589 Rot= 1.000000 0.000263 0.000342 -0.000076 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) = -796.936247930 A.U. after 11 cycles NFock= 11 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 0.000141040 -0.000508357 -0.000483301 2 6 -0.001501025 0.000972965 0.001439794 3 6 -0.001635694 0.003000330 0.001255452 4 1 0.001525589 -0.003405903 -0.000987058 5 6 0.001174232 0.001147526 -0.001163550 6 1 0.000027646 -0.000102634 0.000013361 7 1 0.000005874 -0.000031925 -0.000045407 8 1 -0.000231696 0.000307904 -0.000225600 9 14 -0.001113788 -0.000619060 0.000581047 10 6 -0.000131334 0.000253325 0.000276551 11 1 -0.000072338 -0.000039069 0.000041793 12 1 0.000037204 0.000051071 0.000088940 13 1 0.000025357 0.000006863 0.000002406 14 6 0.000072450 0.000013836 -0.000092429 15 1 0.000065487 -0.000039682 0.000030177 16 1 0.000008311 0.000062187 0.000000733 17 1 0.000044623 -0.000035498 0.000050103 18 6 0.000043533 0.000028374 -0.000034691 19 6 0.000011497 -0.000029879 0.000047578 20 6 0.000022306 -0.000009895 -0.000002193 21 6 0.000003593 -0.000007732 -0.000004096 22 6 -0.000015259 -0.000006094 -0.000013991 23 6 -0.000009401 -0.000025138 0.000015973 24 1 -0.000004412 0.000005953 0.000003199 25 1 -0.000010545 -0.000004589 0.000002532 26 1 -0.000008184 -0.000009804 0.000003597 27 1 -0.000000459 -0.000013037 0.000008640 28 1 0.000022914 0.000016846 0.000008033 29 6 0.000420608 -0.000202208 -0.000363018 30 1 0.000066432 0.000019554 -0.000021471 31 1 -0.000035133 -0.000035436 0.000064222 32 1 0.000207809 -0.000015695 0.000159263 33 1 0.000030082 -0.000025105 -0.000009658 34 1 0.000812684 -0.000719992 -0.000646931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405903 RMS 0.000644848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162573 RMS 0.000397441 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 --- 0.00087 0.00103 0.00111 0.00158 0.00174 Eigenvalues --- 0.00296 0.00929 0.01297 0.01878 0.01994 Eigenvalues --- 0.02072 0.02138 0.02147 0.02251 0.02341 Eigenvalues --- 0.02372 0.02469 0.02536 0.02860 0.02900 Eigenvalues --- 0.03240 0.03276 0.03734 0.04057 0.04761 Eigenvalues --- 0.05053 0.05143 0.05289 0.05400 0.05543 Eigenvalues --- 0.06935 0.06956 0.08215 0.09592 0.11708 Eigenvalues --- 0.11888 0.13128 0.13497 0.13798 0.14151 Eigenvalues --- 0.14680 0.14974 0.15162 0.15453 0.15499 Eigenvalues --- 0.15962 0.15992 0.15996 0.16028 0.16113 Eigenvalues --- 0.16153 0.16339 0.16528 0.16663 0.17288 Eigenvalues --- 0.18022 0.18538 0.19312 0.19802 0.20001 Eigenvalues --- 0.20355 0.21936 0.22016 0.23284 0.28070 Eigenvalues --- 0.28752 0.32672 0.33613 0.33782 0.33836 Eigenvalues --- 0.33946 0.34018 0.34068 0.34087 0.34119 Eigenvalues --- 0.34242 0.34324 0.34451 0.34527 0.34702 Eigenvalues --- 0.34782 0.34974 0.35120 0.35129 0.35144 Eigenvalues --- 0.35160 0.35178 0.41180 0.41401 0.42798 Eigenvalues --- 0.44431 0.45681 0.45930 0.46682 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 RFO step: Lambda=-3.74777315D-04 EMin= 8.71271207D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03581174 RMS(Int)= 0.00098250 Iteration 2 RMS(Cart)= 0.00120288 RMS(Int)= 0.00007064 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00007063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007063 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000451 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000493 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000521 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53773 -0.00006 0.00000 -0.00017 -0.00017 2.53756 R2 2.84353 -0.00015 0.00000 -0.00009 -0.00009 2.84344 R3 2.06234 -0.00002 0.00000 -0.00028 -0.00028 2.06206 R4 2.85912 -0.00030 0.00000 0.00217 0.00217 2.86129 R5 2.06229 -0.00007 0.00000 -0.00012 -0.00012 2.06217 R6 2.08097 -0.00012 0.00000 -0.00063 -0.00063 2.08034 R7 2.91697 -0.00138 0.00000 0.00108 0.00108 2.91805 R8 3.64225 0.00094 0.00000 -0.00014 -0.00014 3.64211 R9 2.07274 0.00005 0.00000 0.00002 0.00002 2.07276 R10 2.07016 -0.00002 0.00000 -0.00003 -0.00003 2.07013 R11 2.06824 -0.00007 0.00000 -0.00046 -0.00046 2.06778 R12 3.57539 0.00015 0.00000 0.00030 0.00030 3.57569 R13 3.57978 -0.00003 0.00000 -0.00052 -0.00052 3.57926 R14 3.58338 0.00005 0.00000 0.00073 0.00073 3.58411 R15 2.07209 0.00004 0.00000 0.00013 0.00013 2.07222 R16 2.07077 -0.00009 0.00000 -0.00040 -0.00040 2.07037 R17 2.07109 0.00000 0.00000 0.00008 0.00008 2.07117 R18 2.07176 -0.00002 0.00000 -0.00014 -0.00014 2.07161 R19 2.07238 0.00003 0.00000 -0.00005 -0.00005 2.07233 R20 2.07103 -0.00006 0.00000 0.00000 0.00000 2.07103 R21 2.66204 0.00004 0.00000 -0.00004 -0.00004 2.66200 R22 2.65823 0.00001 0.00000 0.00014 0.00014 2.65836 R23 2.63625 0.00000 0.00000 0.00005 0.00005 2.63631 R24 2.05775 0.00001 0.00000 0.00000 0.00000 2.05775 R25 2.63911 -0.00001 0.00000 -0.00005 -0.00005 2.63907 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63648 0.00000 0.00000 0.00005 0.00005 2.63653 R28 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05425 R29 2.63968 -0.00001 0.00000 -0.00011 -0.00011 2.63957 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05529 0.00000 0.00000 -0.00002 -0.00002 2.05527 R32 2.07636 -0.00007 0.00000 -0.00041 -0.00041 2.07595 R33 2.07733 -0.00002 0.00000 0.00005 0.00005 2.07739 R34 2.06065 0.00022 0.00000 0.00046 0.00046 2.06111 A1 2.27754 -0.00088 0.00000 -0.00528 -0.00528 2.27225 A2 2.02179 0.00045 0.00000 0.00250 0.00249 2.02428 A3 1.98386 0.00044 0.00000 0.00278 0.00278 1.98664 A4 2.30790 -0.00098 0.00000 -0.00696 -0.00714 2.30077 A5 2.00430 0.00061 0.00000 0.00323 0.00305 2.00734 A6 1.96891 0.00042 0.00000 0.00584 0.00566 1.97458 A7 1.84239 0.00053 0.00000 0.00214 0.00143 1.84381 A8 2.05438 -0.00109 0.00000 -0.01647 -0.01666 2.03772 A9 1.91274 0.00085 0.00000 0.01928 0.01926 1.93200 A10 1.88530 -0.00146 0.00000 -0.02848 -0.02861 1.85669 A11 1.77751 0.00117 0.00000 0.02248 0.02244 1.79995 A12 1.96595 0.00025 0.00000 0.00475 0.00492 1.97086 A13 1.93686 0.00021 0.00000 -0.00217 -0.00217 1.93469 A14 1.92000 0.00015 0.00000 0.00191 0.00191 1.92191 A15 1.97720 -0.00062 0.00000 0.00012 0.00012 1.97731 A16 1.88523 -0.00009 0.00000 0.00044 0.00044 1.88567 A17 1.87461 0.00012 0.00000 -0.00140 -0.00140 1.87320 A18 1.86624 0.00026 0.00000 0.00117 0.00117 1.86741 A19 1.92942 0.00052 0.00000 0.00867 0.00867 1.93809 A20 1.90861 -0.00018 0.00000 -0.00278 -0.00279 1.90582 A21 1.89329 -0.00021 0.00000 -0.00343 -0.00342 1.88987 A22 1.90871 -0.00012 0.00000 -0.00087 -0.00087 1.90784 A23 1.92094 -0.00016 0.00000 -0.00373 -0.00372 1.91722 A24 1.90259 0.00013 0.00000 0.00206 0.00205 1.90464 A25 1.93889 0.00012 0.00000 -0.00201 -0.00201 1.93688 A26 1.92171 0.00001 0.00000 0.00297 0.00297 1.92468 A27 1.96576 -0.00006 0.00000 -0.00027 -0.00027 1.96549 A28 1.87824 -0.00006 0.00000 -0.00064 -0.00064 1.87759 A29 1.87847 -0.00004 0.00000 -0.00047 -0.00047 1.87800 A30 1.87746 0.00003 0.00000 0.00040 0.00040 1.87786 A31 1.93309 -0.00009 0.00000 0.00097 0.00097 1.93405 A32 1.95496 0.00010 0.00000 -0.00010 -0.00010 1.95486 A33 1.93562 -0.00005 0.00000 -0.00205 -0.00205 1.93357 A34 1.87481 -0.00002 0.00000 0.00055 0.00055 1.87535 A35 1.88373 0.00006 0.00000 0.00105 0.00105 1.88478 A36 1.87870 0.00000 0.00000 -0.00031 -0.00032 1.87838 A37 2.10278 0.00008 0.00000 0.00087 0.00087 2.10365 A38 2.13448 -0.00005 0.00000 -0.00066 -0.00066 2.13382 A39 2.04589 -0.00002 0.00000 -0.00021 -0.00021 2.04568 A40 2.12286 0.00002 0.00000 0.00006 0.00006 2.12292 A41 2.09196 0.00002 0.00000 0.00007 0.00007 2.09203 A42 2.06836 -0.00003 0.00000 -0.00013 -0.00013 2.06823 A43 2.09365 -0.00001 0.00000 0.00008 0.00008 2.09372 A44 2.09383 0.00001 0.00000 0.00003 0.00003 2.09386 A45 2.09570 0.00000 0.00000 -0.00010 -0.00010 2.09560 A46 2.08752 0.00000 0.00000 -0.00007 -0.00007 2.08745 A47 2.09738 0.00000 0.00000 0.00002 0.00002 2.09740 A48 2.09828 0.00000 0.00000 0.00005 0.00005 2.09834 A49 2.09516 0.00001 0.00000 -0.00005 -0.00005 2.09511 A50 2.09545 0.00000 0.00000 0.00003 0.00003 2.09548 A51 2.09257 -0.00001 0.00000 0.00002 0.00002 2.09259 A52 2.12129 0.00000 0.00000 0.00020 0.00020 2.12149 A53 2.09050 0.00000 0.00000 0.00002 0.00002 2.09052 A54 2.07139 0.00000 0.00000 -0.00021 -0.00022 2.07117 A55 1.92394 0.00000 0.00000 0.00031 0.00031 1.92426 A56 1.93640 0.00016 0.00000 0.00218 0.00218 1.93857 A57 1.98245 -0.00022 0.00000 -0.00230 -0.00230 1.98015 A58 1.85455 -0.00002 0.00000 0.00062 0.00062 1.85516 A59 1.87833 0.00010 0.00000 -0.00069 -0.00069 1.87764 A60 1.88270 -0.00001 0.00000 -0.00002 -0.00002 1.88269 D1 -0.02407 0.00008 0.00000 0.01787 0.01785 -0.00622 D2 -3.09032 -0.00095 0.00000 -0.02079 -0.02076 -3.11108 D3 3.11712 0.00034 0.00000 0.02326 0.02323 3.14035 D4 0.05087 -0.00069 0.00000 -0.01541 -0.01538 0.03549 D5 2.19370 0.00008 0.00000 0.04317 0.04317 2.23687 D6 -2.04003 0.00015 0.00000 0.04546 0.04547 -1.99456 D7 0.08428 0.00010 0.00000 0.04542 0.04542 0.12970 D8 -0.94750 -0.00018 0.00000 0.03788 0.03788 -0.90962 D9 1.10196 -0.00011 0.00000 0.04018 0.04018 1.14214 D10 -3.05692 -0.00015 0.00000 0.04013 0.04013 -3.01679 D11 2.79252 -0.00216 0.00000 0.00000 0.00000 2.79252 D12 0.68777 0.00000 0.00000 0.04567 0.04567 0.73343 D13 -1.58857 -0.00022 0.00000 0.03468 0.03478 -1.55380 D14 -0.42325 -0.00114 0.00000 0.03799 0.03798 -0.38527 D15 -2.52800 0.00103 0.00000 0.08366 0.08364 -2.44436 D16 1.47884 0.00080 0.00000 0.07267 0.07275 1.55159 D17 0.79446 -0.00060 0.00000 -0.00157 -0.00141 0.79305 D18 2.87973 -0.00049 0.00000 -0.00116 -0.00101 2.87873 D19 -1.31591 -0.00047 0.00000 0.00175 0.00191 -1.31400 D20 -1.28783 0.00057 0.00000 0.02898 0.02880 -1.25903 D21 0.79745 0.00069 0.00000 0.02938 0.02920 0.82665 D22 2.88499 0.00070 0.00000 0.03230 0.03212 2.91710 D23 3.04606 -0.00012 0.00000 0.01601 0.01603 3.06208 D24 -1.15185 -0.00001 0.00000 0.01641 0.01643 -1.13542 D25 0.93569 0.00001 0.00000 0.01933 0.01935 0.95503 D26 1.25425 -0.00064 0.00000 -0.00426 -0.00429 1.24996 D27 -0.84816 -0.00072 0.00000 -0.00685 -0.00687 -0.85503 D28 -2.92121 -0.00065 0.00000 -0.00573 -0.00575 -2.92696 D29 -3.08388 0.00081 0.00000 0.01562 0.01568 -3.06820 D30 1.09690 0.00074 0.00000 0.01304 0.01310 1.10999 D31 -0.97615 0.00080 0.00000 0.01416 0.01421 -0.96194 D32 -1.06867 -0.00012 0.00000 -0.00290 -0.00294 -1.07161 D33 3.11211 -0.00019 0.00000 -0.00549 -0.00552 3.10659 D34 1.03906 -0.00013 0.00000 -0.00437 -0.00440 1.03466 D35 -3.13491 -0.00004 0.00000 -0.01756 -0.01757 3.13071 D36 -1.05595 -0.00003 0.00000 -0.01772 -0.01773 -1.07367 D37 1.03947 -0.00003 0.00000 -0.01533 -0.01533 1.02413 D38 -1.03256 0.00000 0.00000 -0.01612 -0.01612 -1.04868 D39 1.04640 0.00000 0.00000 -0.01628 -0.01628 1.03012 D40 -3.14137 0.00000 0.00000 -0.01389 -0.01389 3.12793 D41 1.05710 -0.00001 0.00000 -0.01642 -0.01642 1.04068 D42 3.13606 0.00000 0.00000 -0.01658 -0.01658 3.11948 D43 -1.05171 0.00000 0.00000 -0.01419 -0.01418 -1.06590 D44 -3.12311 0.00026 0.00000 -0.00069 -0.00069 -3.12380 D45 -1.03043 0.00024 0.00000 0.00060 0.00060 -1.02984 D46 1.06894 0.00027 0.00000 -0.00129 -0.00129 1.06765 D47 1.04506 -0.00020 0.00000 -0.00907 -0.00907 1.03599 D48 3.13774 -0.00022 0.00000 -0.00779 -0.00779 3.12996 D49 -1.04607 -0.00019 0.00000 -0.00968 -0.00967 -1.05574 D50 -1.05585 -0.00002 0.00000 -0.00525 -0.00525 -1.06110 D51 1.03683 -0.00004 0.00000 -0.00397 -0.00397 1.03287 D52 3.13620 -0.00001 0.00000 -0.00586 -0.00585 3.13035 D53 1.16735 -0.00022 0.00000 -0.00176 -0.00176 1.16559 D54 -1.96592 -0.00022 0.00000 -0.00041 -0.00042 -1.96634 D55 -3.00286 0.00019 0.00000 0.00445 0.00446 -2.99841 D56 0.14705 0.00019 0.00000 0.00580 0.00580 0.15285 D57 -0.90949 0.00003 0.00000 0.00240 0.00240 -0.90709 D58 2.24042 0.00004 0.00000 0.00374 0.00374 2.24416 D59 -3.13274 0.00001 0.00000 0.00106 0.00106 -3.13168 D60 0.01250 0.00001 0.00000 0.00089 0.00089 0.01338 D61 0.00095 0.00000 0.00000 -0.00022 -0.00022 0.00073 D62 -3.13700 0.00001 0.00000 -0.00039 -0.00039 -3.13739 D63 3.13351 -0.00001 0.00000 -0.00142 -0.00142 3.13209 D64 -0.01110 -0.00001 0.00000 -0.00081 -0.00081 -0.01192 D65 -0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00015 D66 3.13855 0.00000 0.00000 0.00048 0.00048 3.13903 D67 -0.00112 0.00000 0.00000 0.00045 0.00045 -0.00067 D68 -3.14026 0.00000 0.00000 0.00043 0.00043 -3.13984 D69 3.13687 0.00000 0.00000 0.00063 0.00063 3.13750 D70 -0.00226 0.00000 0.00000 0.00060 0.00060 -0.00167 D71 0.00035 0.00000 0.00000 -0.00034 -0.00034 0.00000 D72 -3.14007 0.00000 0.00000 -0.00014 -0.00014 -3.14021 D73 3.13948 0.00000 0.00000 -0.00031 -0.00031 3.13917 D74 -0.00093 0.00000 0.00000 -0.00011 -0.00011 -0.00104 D75 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D76 -3.14002 0.00000 0.00000 -0.00030 -0.00030 -3.14032 D77 3.14097 0.00000 0.00000 -0.00020 -0.00020 3.14078 D78 0.00040 0.00000 0.00000 -0.00051 -0.00051 -0.00011 D79 -0.00072 0.00000 0.00000 0.00023 0.00023 -0.00050 D80 -3.13933 0.00000 0.00000 -0.00037 -0.00037 -3.13970 D81 3.13985 0.00000 0.00000 0.00054 0.00054 3.14039 D82 0.00125 0.00000 0.00000 -0.00006 -0.00006 0.00118 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.207486 0.001800 NO RMS Displacement 0.035847 0.001200 NO Predicted change in Energy=-1.946017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111904 0.244193 -0.029982 2 6 0 1.196936 0.884137 0.435145 3 6 0 2.053367 0.658169 1.663172 4 1 0 3.010416 1.160439 1.454137 5 6 0 2.397103 -0.806526 2.010967 6 1 0 2.710829 -1.357064 1.115657 7 1 0 3.218912 -0.839061 2.734580 8 1 0 1.559479 -1.354174 2.453451 9 14 0 1.360835 1.644211 3.167396 10 6 0 -0.247661 0.875384 3.801410 11 1 0 -0.634828 1.430716 4.664068 12 1 0 -1.014862 0.901443 3.019715 13 1 0 -0.123021 -0.169303 4.108568 14 6 0 1.034788 3.434413 2.641706 15 1 0 0.656297 4.024985 3.484162 16 1 0 1.943716 3.927453 2.276522 17 1 0 0.290098 3.474438 1.838633 18 6 0 2.667728 1.628293 4.541794 19 6 0 3.893795 2.300616 4.371228 20 6 0 4.875844 2.294189 5.362072 21 6 0 4.654317 1.609979 6.559189 22 6 0 3.448406 0.936163 6.754910 23 6 0 2.471115 0.947452 5.757001 24 1 0 1.538646 0.416319 5.933841 25 1 0 3.267562 0.402035 7.684575 26 1 0 5.416668 1.603801 7.334098 27 1 0 5.811979 2.823745 5.202424 28 1 0 4.090000 2.844861 3.448713 29 6 0 -0.627164 -0.943345 0.524635 30 1 0 -1.699638 -0.719739 0.605910 31 1 0 -0.542802 -1.810022 -0.146356 32 1 0 -0.278673 -1.249218 1.511855 33 1 0 -0.310367 0.631883 -0.958467 34 1 0 1.512861 1.745780 -0.155272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342820 0.000000 3 C 2.609104 1.514128 0.000000 4 H 3.382822 2.098428 1.100869 0.000000 5 C 3.239077 2.604219 1.544165 2.134282 0.000000 6 H 3.260511 2.788898 2.189336 2.557761 1.096857 7 H 4.297644 3.513574 2.179016 2.383486 1.095465 8 H 3.289026 3.035627 2.217655 3.070362 1.094223 9 Si 3.707169 2.840734 1.927322 2.427017 2.901257 10 C 3.899648 3.663151 3.148646 4.025669 3.609610 11 H 4.898933 4.640894 4.102268 4.864618 4.608340 12 H 3.316961 3.401816 3.363543 4.326775 3.946674 13 H 4.165785 4.043026 3.376587 4.316555 3.340211 14 C 4.262292 3.376257 3.114894 3.237960 4.498810 15 H 5.190371 4.410637 4.074710 4.227115 5.342677 16 H 4.716131 3.634573 3.328128 3.077423 4.763049 17 H 3.736035 3.082498 3.327353 3.592014 4.774497 18 C 5.417481 4.425106 3.099201 3.141648 3.522310 19 C 6.156478 4.977169 3.663111 3.254195 4.179145 20 C 7.481434 6.308504 4.932018 4.476290 5.195045 21 C 8.118871 7.069954 5.625111 5.382013 5.623241 22 C 7.592485 6.709042 5.286702 5.323564 5.162092 23 C 6.288849 5.472631 4.125244 4.341757 4.136990 24 H 6.134526 5.529130 4.308370 4.773633 4.197766 25 H 8.336515 7.554744 6.147941 6.281693 5.865846 26 H 9.177076 8.119089 6.660737 6.368717 6.577474 27 H 8.156164 6.912861 5.598499 4.966387 5.918246 28 H 5.889825 4.614743 3.481042 2.825087 4.273832 29 C 1.504682 2.583609 3.323606 4.303703 3.372550 30 H 2.148304 3.315376 4.135394 5.141903 4.331859 31 H 2.159163 3.259344 4.013284 4.900058 3.782074 32 H 2.181763 2.808545 3.016526 4.077730 2.757692 33 H 1.091193 2.068272 3.530003 4.138554 4.268132 34 H 2.057460 1.091252 2.186729 2.274971 3.462476 6 7 8 9 10 6 H 0.000000 7 H 1.774087 0.000000 8 H 1.765024 1.760139 0.000000 9 Si 3.878114 3.131521 3.088607 0.000000 10 C 4.577090 4.011804 3.170754 1.892175 0.000000 11 H 5.617505 4.870946 4.178208 2.503653 1.096572 12 H 4.754689 4.586447 3.469250 2.493482 1.095593 13 H 4.289405 3.674906 2.640859 2.525167 1.096017 14 C 5.300584 4.800167 4.820924 1.894064 3.088400 15 H 6.228753 5.548676 5.550987 2.502957 3.292076 16 H 5.464630 4.955361 5.298540 2.519246 4.054940 17 H 5.452160 5.290269 5.030391 2.502362 3.301024 18 C 4.544516 3.107678 3.805851 1.896627 3.100730 19 C 5.037536 3.604394 4.741771 2.880272 4.416744 20 C 6.004246 4.412073 5.724413 4.194564 5.540665 21 C 6.497117 4.762964 5.934755 4.727839 5.672245 22 C 6.132217 4.400811 5.226494 4.210646 4.731571 23 C 5.187517 3.589688 4.128196 2.902456 3.349816 24 H 5.266289 3.825512 3.904894 3.031923 2.819379 25 H 6.823127 5.103443 5.776372 5.058016 5.259261 26 H 7.399816 5.652722 6.888267 5.814879 6.715287 27 H 6.618002 5.121562 6.564725 5.034413 6.517528 28 H 5.000144 3.852281 5.002597 2.994836 4.776874 29 C 3.415065 4.437007 2.944575 4.199020 3.766836 30 H 4.485337 5.360747 3.799706 4.638531 3.855370 31 H 3.519086 4.836636 3.374371 5.151360 4.783657 32 H 3.017570 3.727785 2.067951 3.714934 3.123613 33 H 4.169596 5.315834 4.368288 4.565136 4.766514 34 H 3.560622 4.235949 4.051830 3.327695 4.417280 11 12 13 14 15 11 H 0.000000 12 H 1.768743 0.000000 13 H 1.769347 1.768468 0.000000 14 C 3.300359 3.280228 4.059431 0.000000 15 H 3.128804 3.572814 4.311528 1.096250 0.000000 16 H 4.310796 4.296773 4.940770 1.096630 1.767867 17 H 3.607682 3.117400 4.312786 1.095942 1.773406 18 C 3.310719 4.050494 3.347733 3.088511 3.302812 19 C 4.620704 5.280075 4.722743 3.528550 3.773821 20 C 5.621414 6.490516 5.712155 4.842956 4.932218 21 C 5.621270 6.720826 5.656355 5.637041 5.592156 22 C 4.614000 5.820107 4.580423 5.383795 5.294759 23 C 3.327901 4.432481 3.270170 4.237107 4.234449 24 H 2.713911 3.904853 2.536871 4.494544 4.449937 25 H 5.040862 6.352124 4.960878 6.293738 6.130900 26 H 6.616616 7.776360 6.651022 6.676118 6.583711 27 H 6.617527 7.420594 6.736400 5.454516 5.565649 28 H 5.079457 5.479099 5.222082 3.214522 3.631013 29 C 4.771911 3.127135 3.701064 5.138952 5.923713 30 H 4.714544 2.987240 3.880376 5.373874 6.028862 31 H 5.800951 4.195103 4.579580 6.145419 6.976088 32 H 4.152751 2.727812 2.816622 4.993810 5.708010 33 H 5.688261 4.049063 5.133405 4.756560 5.673142 34 H 5.285629 4.145218 4.952170 3.301987 4.378808 16 17 18 19 20 16 H 0.000000 17 H 1.769582 0.000000 18 C 3.307837 4.045795 0.000000 19 C 3.291990 4.558347 1.408670 0.000000 20 C 4.559117 5.902260 2.447867 1.395075 0.000000 21 C 5.573086 6.693748 2.831388 2.417136 1.396534 22 C 5.591767 6.370834 2.446709 2.782452 2.412843 23 C 4.612189 5.147436 1.406744 2.403214 2.784312 24 H 5.086072 5.261340 2.163678 3.396920 3.871719 25 H 6.590006 7.244308 3.426453 3.869760 3.400123 26 H 6.560474 7.744748 3.918447 3.403423 2.158243 27 H 4.974186 6.498434 3.428097 2.154989 1.087320 28 H 2.674429 4.174683 2.167423 1.088914 2.140498 29 C 5.779550 4.699443 5.797172 6.764512 8.010338 30 H 6.136886 4.803101 6.330744 7.388279 8.656893 31 H 6.706096 5.706087 6.641405 7.549126 8.749231 32 H 5.685213 4.768985 5.112913 6.179549 7.344994 33 H 5.138757 4.032921 6.333621 6.990372 8.343217 34 H 3.295293 2.908448 4.838383 5.144502 6.484712 21 22 23 24 25 21 C 0.000000 22 C 1.395190 0.000000 23 C 2.418434 1.396799 0.000000 24 H 3.394598 2.142796 1.087600 0.000000 25 H 2.156087 1.087325 2.155771 2.460574 0.000000 26 H 1.087060 2.157603 3.405042 4.290674 2.487113 27 H 2.157364 3.399949 3.871615 4.959037 4.301141 28 H 3.393884 3.871137 3.398403 4.310810 4.958460 29 C 8.416018 7.678486 6.368053 5.983221 8.260973 30 H 9.013427 8.188686 6.834358 6.337505 8.720032 31 H 9.147174 8.432007 7.178926 6.801310 8.985297 32 H 7.614787 6.793867 5.514341 5.062669 7.307865 33 H 9.062004 8.585869 7.275558 7.139274 9.357168 34 H 7.414256 7.221664 6.042397 6.232611 8.145418 26 27 28 29 30 26 H 0.000000 27 H 2.487684 0.000000 28 H 4.289113 2.457876 0.000000 29 C 9.454345 8.805409 6.719551 0.000000 30 H 10.065245 9.492555 7.369384 1.098548 0.000000 31 H 10.155129 9.511282 7.487010 1.099307 1.758662 32 H 8.629897 8.203984 6.292710 1.090692 1.766417 33 H 10.124731 8.957899 6.609368 2.186617 2.490830 34 H 8.446924 6.953368 4.564903 3.503337 4.120477 31 32 33 34 31 H 0.000000 32 H 1.770291 0.000000 33 H 2.583883 3.105163 0.000000 34 H 4.107257 3.867676 2.282553 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1912286 0.3242180 0.3193840 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.0777335682 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.003263 0.007092 -0.003902 Rot= 1.000000 -0.000740 -0.000107 -0.000323 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) = -796.936435998 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 0.000343824 -0.000349624 -0.000220414 2 6 -0.000703071 0.000546343 0.000435516 3 6 -0.000125079 0.000510679 0.000122863 4 1 0.000249066 -0.000513142 -0.000227999 5 6 0.000005043 0.000031925 -0.000061128 6 1 0.000057740 0.000003817 0.000036602 7 1 0.000003101 -0.000004432 0.000019777 8 1 -0.000152692 -0.000020388 -0.000097715 9 14 0.000081450 -0.000166570 -0.000003049 10 6 -0.000058633 0.000005734 0.000056309 11 1 0.000024077 0.000020731 -0.000001421 12 1 -0.000075814 0.000019404 0.000033467 13 1 -0.000008990 0.000005010 0.000007009 14 6 0.000080435 -0.000054533 -0.000065538 15 1 -0.000009939 0.000030711 0.000000078 16 1 0.000007400 0.000020722 0.000020980 17 1 -0.000012488 0.000037254 0.000011776 18 6 -0.000025127 0.000010904 0.000015146 19 6 0.000011473 0.000001131 0.000010326 20 6 0.000009621 -0.000013129 -0.000005751 21 6 -0.000037692 0.000004138 0.000017702 22 6 0.000049030 -0.000002214 0.000007461 23 6 -0.000019479 -0.000011091 -0.000036403 24 1 -0.000011894 0.000013049 0.000009448 25 1 -0.000012507 0.000004992 0.000005693 26 1 -0.000000711 -0.000015928 0.000009755 27 1 0.000002807 -0.000018398 -0.000006158 28 1 -0.000011579 0.000004254 0.000006569 29 6 0.000038309 -0.000063671 0.000026920 30 1 0.000023828 -0.000002020 -0.000031689 31 1 0.000016084 0.000031436 -0.000020299 32 1 0.000182704 0.000003987 -0.000032080 33 1 -0.000009810 0.000024941 -0.000014837 34 1 0.000089514 -0.000096022 -0.000028915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703071 RMS 0.000144249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593288 RMS 0.000113797 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= -1.88D-04 DEPred=-1.95D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 7.9872D-01 5.8957D-01 Trust test= 9.66D-01 RLast= 1.97D-01 DXMaxT set to 5.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00103 0.00111 0.00157 0.00174 Eigenvalues --- 0.00292 0.01017 0.01297 0.01790 0.01994 Eigenvalues --- 0.02072 0.02138 0.02147 0.02253 0.02341 Eigenvalues --- 0.02372 0.02463 0.02534 0.02811 0.02955 Eigenvalues --- 0.03176 0.03377 0.03705 0.04057 0.04658 Eigenvalues --- 0.05058 0.05141 0.05301 0.05399 0.05543 Eigenvalues --- 0.06925 0.06972 0.08176 0.09558 0.11696 Eigenvalues --- 0.11881 0.13129 0.13491 0.13810 0.14167 Eigenvalues --- 0.14689 0.14980 0.15166 0.15453 0.15495 Eigenvalues --- 0.15965 0.15991 0.15996 0.16027 0.16112 Eigenvalues --- 0.16168 0.16353 0.16515 0.16614 0.17307 Eigenvalues --- 0.18009 0.18526 0.19321 0.19797 0.19993 Eigenvalues --- 0.20346 0.21936 0.22016 0.23284 0.27893 Eigenvalues --- 0.28686 0.32660 0.33598 0.33785 0.33836 Eigenvalues --- 0.33948 0.34018 0.34069 0.34087 0.34119 Eigenvalues --- 0.34240 0.34328 0.34450 0.34532 0.34697 Eigenvalues --- 0.34786 0.34974 0.35120 0.35129 0.35144 Eigenvalues --- 0.35160 0.35178 0.41167 0.41401 0.42660 Eigenvalues --- 0.44191 0.45679 0.45922 0.46679 0.61615 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.47289036D-05 EMin= 9.30232151D-04 Quartic linear search produced a step of -0.00432. Iteration 1 RMS(Cart)= 0.01582445 RMS(Int)= 0.00012802 Iteration 2 RMS(Cart)= 0.00015633 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53756 -0.00020 0.00000 0.00001 0.00001 2.53757 R2 2.84344 -0.00010 0.00000 -0.00029 -0.00029 2.84315 R3 2.06206 0.00002 0.00000 0.00006 0.00006 2.06211 R4 2.86129 -0.00008 -0.00001 -0.00014 -0.00015 2.86114 R5 2.06217 -0.00004 0.00000 -0.00014 -0.00014 2.06203 R6 2.08034 0.00002 0.00000 0.00026 0.00026 2.08060 R7 2.91805 -0.00005 0.00000 -0.00068 -0.00068 2.91737 R8 3.64211 0.00002 0.00000 0.00002 0.00002 3.64213 R9 2.07276 -0.00002 0.00000 -0.00003 -0.00003 2.07272 R10 2.07013 0.00002 0.00000 0.00008 0.00008 2.07021 R11 2.06778 0.00009 0.00000 0.00020 0.00020 2.06798 R12 3.57569 0.00011 0.00000 0.00029 0.00029 3.57598 R13 3.57926 0.00003 0.00000 0.00030 0.00031 3.57957 R14 3.58411 -0.00001 0.00000 0.00018 0.00018 3.58428 R15 2.07222 0.00000 0.00000 0.00006 0.00006 2.07228 R16 2.07037 0.00003 0.00000 0.00004 0.00004 2.07041 R17 2.07117 0.00000 0.00000 -0.00002 -0.00002 2.07116 R18 2.07161 0.00002 0.00000 0.00006 0.00006 2.07167 R19 2.07233 0.00001 0.00000 0.00004 0.00004 2.07237 R20 2.07103 0.00000 0.00000 0.00001 0.00001 2.07104 R21 2.66200 0.00000 0.00000 0.00006 0.00006 2.66206 R22 2.65836 -0.00002 0.00000 -0.00013 -0.00013 2.65823 R23 2.63631 -0.00001 0.00000 -0.00002 -0.00002 2.63629 R24 2.05775 0.00000 0.00000 0.00006 0.00006 2.05781 R25 2.63907 0.00001 0.00000 0.00002 0.00002 2.63909 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63653 -0.00002 0.00000 -0.00006 -0.00006 2.63647 R28 2.05425 0.00001 0.00000 0.00001 0.00001 2.05426 R29 2.63957 0.00003 0.00000 0.00009 0.00009 2.63966 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05527 0.00000 0.00000 -0.00001 0.00000 2.05526 R32 2.07595 -0.00003 0.00000 0.00012 0.00012 2.07608 R33 2.07739 -0.00001 0.00000 -0.00015 -0.00015 2.07724 R34 2.06111 0.00003 0.00000 -0.00029 -0.00030 2.06081 A1 2.27225 -0.00041 0.00002 0.00015 0.00016 2.27242 A2 2.02428 0.00020 -0.00001 -0.00001 -0.00002 2.02426 A3 1.98664 0.00021 -0.00001 -0.00016 -0.00017 1.98647 A4 2.30077 -0.00048 0.00003 0.00023 0.00026 2.30103 A5 2.00734 0.00028 -0.00001 -0.00004 -0.00005 2.00730 A6 1.97458 0.00020 -0.00002 -0.00022 -0.00025 1.97433 A7 1.84381 0.00009 -0.00001 0.00100 0.00100 1.84482 A8 2.03772 -0.00033 0.00007 0.00002 0.00010 2.03782 A9 1.93200 0.00023 -0.00008 0.00142 0.00133 1.93334 A10 1.85669 -0.00009 0.00012 -0.00072 -0.00060 1.85609 A11 1.79995 0.00002 -0.00010 -0.00240 -0.00249 1.79746 A12 1.97086 0.00010 -0.00002 0.00025 0.00023 1.97109 A13 1.93469 0.00004 0.00001 0.00038 0.00039 1.93508 A14 1.92191 0.00003 -0.00001 0.00055 0.00054 1.92245 A15 1.97731 -0.00012 0.00000 -0.00108 -0.00108 1.97623 A16 1.88567 -0.00003 0.00000 -0.00035 -0.00036 1.88532 A17 1.87320 0.00001 0.00001 0.00012 0.00013 1.87333 A18 1.86741 0.00007 -0.00001 0.00040 0.00039 1.86781 A19 1.93809 0.00021 -0.00004 0.00468 0.00464 1.94273 A20 1.90582 -0.00012 0.00001 -0.00161 -0.00160 1.90422 A21 1.88987 -0.00004 0.00001 -0.00189 -0.00188 1.88799 A22 1.90784 -0.00002 0.00000 0.00036 0.00037 1.90821 A23 1.91722 -0.00007 0.00002 -0.00055 -0.00053 1.91669 A24 1.90464 0.00004 -0.00001 -0.00110 -0.00112 1.90352 A25 1.93688 -0.00008 0.00001 -0.00182 -0.00181 1.93507 A26 1.92468 0.00010 -0.00001 0.00172 0.00171 1.92639 A27 1.96549 0.00001 0.00000 0.00003 0.00003 1.96551 A28 1.87759 -0.00003 0.00000 -0.00033 -0.00032 1.87727 A29 1.87800 0.00001 0.00000 0.00006 0.00006 1.87806 A30 1.87786 -0.00003 0.00000 0.00034 0.00034 1.87820 A31 1.93405 0.00002 0.00000 0.00001 0.00000 1.93406 A32 1.95486 0.00001 0.00000 -0.00075 -0.00075 1.95411 A33 1.93357 0.00004 0.00001 0.00114 0.00115 1.93472 A34 1.87535 -0.00002 0.00000 -0.00040 -0.00040 1.87495 A35 1.88478 -0.00004 0.00000 -0.00031 -0.00031 1.88446 A36 1.87838 -0.00001 0.00000 0.00028 0.00028 1.87867 A37 2.10365 -0.00003 0.00000 -0.00069 -0.00069 2.10295 A38 2.13382 0.00003 0.00000 0.00071 0.00071 2.13453 A39 2.04568 0.00000 0.00000 -0.00001 -0.00001 2.04567 A40 2.12292 0.00001 0.00000 0.00008 0.00008 2.12300 A41 2.09203 -0.00001 0.00000 -0.00006 -0.00006 2.09197 A42 2.06823 0.00000 0.00000 -0.00002 -0.00002 2.06821 A43 2.09372 -0.00001 0.00000 -0.00008 -0.00008 2.09365 A44 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A45 2.09560 0.00001 0.00000 0.00007 0.00007 2.09567 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09740 0.00001 0.00000 0.00005 0.00005 2.09745 A48 2.09834 -0.00001 0.00000 -0.00005 -0.00005 2.09829 A49 2.09511 0.00001 0.00000 0.00007 0.00007 2.09518 A50 2.09548 0.00000 0.00000 -0.00002 -0.00002 2.09546 A51 2.09259 -0.00001 0.00000 -0.00005 -0.00005 2.09254 A52 2.12149 -0.00001 0.00000 -0.00005 -0.00005 2.12143 A53 2.09052 0.00001 0.00000 0.00005 0.00005 2.09057 A54 2.07117 0.00000 0.00000 0.00000 0.00000 2.07118 A55 1.92426 0.00006 0.00000 0.00166 0.00166 1.92591 A56 1.93857 -0.00004 -0.00001 -0.00192 -0.00193 1.93664 A57 1.98015 -0.00017 0.00001 -0.00044 -0.00043 1.97972 A58 1.85516 0.00001 0.00000 -0.00004 -0.00004 1.85512 A59 1.87764 0.00012 0.00000 0.00102 0.00102 1.87866 A60 1.88269 0.00004 0.00000 -0.00020 -0.00020 1.88249 D1 -0.00622 -0.00007 -0.00008 -0.01001 -0.01008 -0.01631 D2 -3.11108 -0.00038 0.00009 -0.00878 -0.00870 -3.11978 D3 3.14035 0.00003 -0.00010 -0.00497 -0.00507 3.13528 D4 0.03549 -0.00029 0.00007 -0.00375 -0.00368 0.03181 D5 2.23687 0.00003 -0.00019 -0.02128 -0.02146 2.21541 D6 -1.99456 0.00005 -0.00020 -0.02148 -0.02167 -2.01624 D7 0.12970 -0.00005 -0.00020 -0.02349 -0.02368 0.10601 D8 -0.90962 -0.00006 -0.00016 -0.02623 -0.02639 -0.93601 D9 1.14214 -0.00004 -0.00017 -0.02643 -0.02660 1.11554 D10 -3.01679 -0.00014 -0.00017 -0.02844 -0.02861 -3.04540 D11 2.79252 -0.00059 0.00000 0.00000 0.00000 2.79252 D12 0.73343 -0.00036 -0.00020 0.00017 -0.00002 0.73341 D13 -1.55380 -0.00042 -0.00015 -0.00163 -0.00178 -1.55558 D14 -0.38527 -0.00028 -0.00016 -0.00120 -0.00136 -0.38663 D15 -2.44436 -0.00005 -0.00036 -0.00103 -0.00139 -2.44575 D16 1.55159 -0.00011 -0.00031 -0.00283 -0.00314 1.54845 D17 0.79305 -0.00006 0.00001 0.01161 0.01161 0.80466 D18 2.87873 -0.00005 0.00000 0.01176 0.01177 2.89049 D19 -1.31400 -0.00002 -0.00001 0.01193 0.01192 -1.30208 D20 -1.25903 0.00009 -0.00012 0.01084 0.01072 -1.24831 D21 0.82665 0.00009 -0.00013 0.01100 0.01087 0.83752 D22 2.91710 0.00013 -0.00014 0.01117 0.01103 2.92813 D23 3.06208 0.00006 -0.00007 0.01399 0.01392 3.07601 D24 -1.13542 0.00007 -0.00007 0.01414 0.01407 -1.12135 D25 0.95503 0.00010 -0.00008 0.01432 0.01423 0.96927 D26 1.24996 -0.00014 0.00002 -0.00106 -0.00104 1.24892 D27 -0.85503 -0.00017 0.00003 -0.00342 -0.00339 -0.85842 D28 -2.92696 -0.00012 0.00002 -0.00009 -0.00007 -2.92703 D29 -3.06820 0.00007 -0.00007 -0.00055 -0.00062 -3.06882 D30 1.10999 0.00004 -0.00006 -0.00291 -0.00296 1.10703 D31 -0.96194 0.00009 -0.00006 0.00042 0.00036 -0.96158 D32 -1.07161 0.00003 0.00001 -0.00265 -0.00263 -1.07424 D33 3.10659 0.00000 0.00002 -0.00501 -0.00498 3.10161 D34 1.03466 0.00005 0.00002 -0.00168 -0.00166 1.03300 D35 3.13071 0.00001 0.00008 -0.00274 -0.00266 3.12805 D36 -1.07367 -0.00001 0.00008 -0.00319 -0.00311 -1.07679 D37 1.02413 0.00004 0.00007 -0.00154 -0.00147 1.02266 D38 -1.04868 -0.00002 0.00007 -0.00153 -0.00146 -1.05014 D39 1.03012 -0.00004 0.00007 -0.00199 -0.00192 1.02821 D40 3.12793 0.00001 0.00006 -0.00033 -0.00027 3.12766 D41 1.04068 -0.00003 0.00007 -0.00300 -0.00293 1.03776 D42 3.11948 -0.00005 0.00007 -0.00345 -0.00338 3.11610 D43 -1.06590 0.00000 0.00006 -0.00180 -0.00174 -1.06763 D44 -3.12380 0.00009 0.00000 0.00368 0.00368 -3.12012 D45 -1.02984 0.00008 0.00000 0.00268 0.00267 -1.02716 D46 1.06765 0.00010 0.00001 0.00332 0.00332 1.07097 D47 1.03599 -0.00008 0.00004 -0.00129 -0.00125 1.03474 D48 3.12996 -0.00009 0.00003 -0.00230 -0.00226 3.12769 D49 -1.05574 -0.00007 0.00004 -0.00166 -0.00162 -1.05736 D50 -1.06110 -0.00001 0.00002 -0.00017 -0.00015 -1.06125 D51 1.03287 -0.00002 0.00002 -0.00118 -0.00116 1.03171 D52 3.13035 0.00000 0.00003 -0.00054 -0.00051 3.12984 D53 1.16559 -0.00014 0.00001 -0.01722 -0.01722 1.14838 D54 -1.96634 -0.00013 0.00000 -0.01801 -0.01800 -1.98434 D55 -2.99841 0.00006 -0.00002 -0.01301 -0.01303 -3.01144 D56 0.15285 0.00006 -0.00003 -0.01379 -0.01382 0.13903 D57 -0.90709 0.00001 -0.00001 -0.01358 -0.01359 -0.92068 D58 2.24416 0.00002 -0.00002 -0.01436 -0.01438 2.22979 D59 -3.13168 0.00001 0.00000 -0.00052 -0.00052 -3.13220 D60 0.01338 0.00000 0.00000 -0.00063 -0.00064 0.01275 D61 0.00073 0.00001 0.00000 0.00023 0.00023 0.00096 D62 -3.13739 0.00000 0.00000 0.00011 0.00012 -3.13728 D63 3.13209 0.00000 0.00001 0.00097 0.00098 3.13306 D64 -0.01192 -0.00002 0.00000 0.00036 0.00037 -0.01155 D65 -0.00015 0.00000 0.00000 0.00022 0.00022 0.00007 D66 3.13903 -0.00001 0.00000 -0.00039 -0.00039 3.13864 D67 -0.00067 -0.00002 0.00000 -0.00045 -0.00045 -0.00112 D68 -3.13984 -0.00001 0.00000 -0.00049 -0.00049 -3.14032 D69 3.13750 -0.00001 0.00000 -0.00034 -0.00034 3.13716 D70 -0.00167 -0.00001 0.00000 -0.00037 -0.00037 -0.00204 D71 0.00000 0.00001 0.00000 0.00022 0.00022 0.00023 D72 -3.14021 0.00000 0.00000 0.00015 0.00015 -3.14006 D73 3.13917 0.00001 0.00000 0.00026 0.00026 3.13943 D74 -0.00104 0.00000 0.00000 0.00018 0.00018 -0.00086 D75 0.00057 0.00000 0.00000 0.00022 0.00022 0.00078 D76 -3.14032 0.00001 0.00000 0.00030 0.00030 -3.14001 D77 3.14078 0.00001 0.00000 0.00029 0.00029 3.14107 D78 -0.00011 0.00001 0.00000 0.00038 0.00038 0.00027 D79 -0.00050 -0.00001 0.00000 -0.00044 -0.00044 -0.00094 D80 -3.13970 0.00001 0.00000 0.00016 0.00016 -3.13955 D81 3.14039 -0.00001 0.00000 -0.00053 -0.00053 3.13986 D82 0.00118 0.00000 0.00000 0.00007 0.00007 0.00125 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.061452 0.001800 NO RMS Displacement 0.015829 0.001200 NO Predicted change in Energy=-1.246647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111740 0.244448 -0.031564 2 6 0 1.193674 0.887641 0.436308 3 6 0 2.049696 0.662632 1.664698 4 1 0 3.005395 1.169000 1.458678 5 6 0 2.399034 -0.800980 2.009860 6 1 0 2.727290 -1.345582 1.116154 7 1 0 3.212175 -0.831948 2.743333 8 1 0 1.559013 -1.355460 2.439361 9 14 0 1.355278 1.644316 3.170915 10 6 0 -0.252864 0.877799 3.809060 11 1 0 -0.634203 1.433506 4.674107 12 1 0 -1.024106 0.906792 3.031423 13 1 0 -0.129293 -0.167431 4.114773 14 6 0 1.031546 3.435738 2.647374 15 1 0 0.655461 4.026215 3.491013 16 1 0 1.941418 3.927134 2.282260 17 1 0 0.285995 3.479071 1.845268 18 6 0 2.664743 1.626877 4.542973 19 6 0 3.897462 2.284477 4.362937 20 6 0 4.881769 2.277626 5.351521 21 6 0 4.655630 1.608242 6.556149 22 6 0 3.443057 0.949448 6.761405 23 6 0 2.463721 0.960605 5.765431 24 1 0 1.525996 0.441453 5.949876 25 1 0 3.258507 0.427176 7.697060 26 1 0 5.419605 1.601833 7.329463 27 1 0 5.823217 2.795274 5.184230 28 1 0 4.097222 2.817284 3.434487 29 6 0 -0.616527 -0.954131 0.513082 30 1 0 -1.687301 -0.733674 0.621662 31 1 0 -0.545576 -1.805287 -0.178875 32 1 0 -0.246337 -1.281641 1.485174 33 1 0 -0.313880 0.635604 -0.957099 34 1 0 1.506025 1.752589 -0.151037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342827 0.000000 3 C 2.609187 1.514049 0.000000 4 H 3.383617 2.099223 1.101006 0.000000 5 C 3.239143 2.603920 1.543805 2.133612 0.000000 6 H 3.269030 2.793108 2.189283 2.552997 1.096839 7 H 4.297835 3.514783 2.179124 2.386816 1.095509 8 H 3.280210 3.029389 2.216657 3.070287 1.094328 9 Si 3.709702 2.841962 1.927332 2.424988 2.901197 10 C 3.909535 3.669881 3.153787 4.028070 3.617731 11 H 4.910563 4.647370 4.105375 4.863704 4.614289 12 H 3.333277 3.413728 3.372804 4.333493 3.959540 13 H 4.173709 4.049015 3.382287 4.320550 3.350295 14 C 4.266976 3.377558 3.113261 3.232209 4.497357 15 H 5.196724 4.412658 4.073452 4.220930 5.341879 16 H 4.718440 3.633892 3.324166 3.068816 4.758011 17 H 3.743748 3.086189 3.327998 3.589013 4.776071 18 C 5.418056 4.424389 3.097180 3.136650 3.518772 19 C 6.148581 4.967901 3.650358 3.236478 4.159604 20 C 7.474262 6.300272 4.921535 4.461396 5.177691 21 C 8.118179 7.068017 5.622398 5.375911 5.618302 22 C 7.598627 6.713450 5.291517 5.325286 5.170219 23 C 6.296813 5.478860 4.132338 4.345683 4.148696 24 H 6.149517 5.541566 4.322723 4.784224 4.222506 25 H 8.346686 7.562677 6.156790 6.287430 5.881437 26 H 9.176091 8.116905 6.657924 6.362536 6.572331 27 H 8.144458 6.900326 5.583433 4.946172 5.893615 28 H 5.875123 4.598173 3.459342 2.795129 4.243258 29 C 1.504528 2.583573 3.323986 4.303505 3.370075 30 H 2.149412 3.311047 4.123438 5.132462 4.316220 31 H 2.157586 3.264246 4.028005 4.912979 3.803935 32 H 2.181207 2.807052 3.014000 4.071868 2.739400 33 H 1.091224 2.068290 3.530020 4.139816 4.269253 34 H 2.057375 1.091179 2.186430 2.275932 3.462319 6 7 8 9 10 6 H 0.000000 7 H 1.773879 0.000000 8 H 1.765176 1.760514 0.000000 9 Si 3.878653 3.124544 3.094404 0.000000 10 C 4.590914 4.008180 3.185345 1.892327 0.000000 11 H 5.628677 4.863619 4.193164 2.502411 1.096602 12 H 4.776444 4.588277 3.484369 2.494969 1.095615 13 H 4.305790 3.672579 2.658721 2.525320 1.096008 14 C 5.299170 4.793484 4.824632 1.894226 3.089057 15 H 6.228053 5.540538 5.557410 2.503128 3.292223 16 H 5.457008 4.947350 5.298746 2.518834 4.055174 17 H 5.456080 5.287148 5.034502 2.503404 3.303553 18 C 4.536796 3.095837 3.813419 1.896720 3.100352 19 C 5.008816 3.578385 4.734727 2.879830 4.417095 20 C 5.975597 4.388581 5.720201 4.194313 5.541043 21 C 6.483604 4.751385 5.943106 4.727941 5.672156 22 C 6.135826 4.401316 5.248075 4.211090 4.730889 23 C 5.196514 3.592563 4.152758 2.903036 3.348743 24 H 5.291642 3.840139 3.943818 3.032927 2.817416 25 H 6.836168 5.111453 5.805986 5.058626 5.258263 26 H 7.385190 5.641686 6.896583 5.814987 6.715234 27 H 6.578807 5.092372 6.553345 5.033946 6.518172 28 H 4.957907 3.818101 4.984434 2.993924 4.777569 29 C 3.420240 4.432596 2.933358 4.207614 3.788362 30 H 4.484146 5.340038 3.772162 4.627182 3.848891 31 H 3.549659 4.858743 3.389218 5.170503 4.815419 32 H 2.997119 3.707626 2.043333 3.737394 3.172329 33 H 4.179975 5.317892 4.359817 4.565533 4.772699 34 H 3.563134 4.238886 4.046348 3.327133 4.420556 11 12 13 14 15 11 H 0.000000 12 H 1.768576 0.000000 13 H 1.769403 1.768697 0.000000 14 C 3.300196 3.281580 4.060003 0.000000 15 H 3.128111 3.572529 4.311795 1.096280 0.000000 16 H 4.309632 4.298609 4.940790 1.096652 1.767650 17 H 3.610183 3.120889 4.315100 1.095946 1.773231 18 C 3.307210 4.051039 3.348064 3.087492 3.301614 19 C 4.621360 5.281361 4.721037 3.532991 3.782125 20 C 5.621155 6.491641 5.711269 4.845394 4.937685 21 C 5.617379 6.721244 5.657634 5.634912 5.589544 22 C 4.605994 5.819805 4.584078 5.377943 5.285135 23 C 3.318397 4.432001 3.274272 4.230802 4.223831 24 H 2.697817 3.903450 2.545255 4.485169 4.433323 25 H 5.030322 6.351297 4.966239 6.285708 6.117169 26 H 6.612703 7.776737 6.652428 6.673846 6.580911 27 H 6.619132 7.422046 6.734518 5.459481 5.575652 28 H 5.083098 5.480916 5.218692 3.224965 3.648346 29 C 4.797422 3.157721 3.718665 5.151922 5.940528 30 H 4.714657 2.989633 3.866503 5.373977 6.031438 31 H 5.835158 4.229702 4.614247 6.159817 6.994068 32 H 4.206157 2.790170 2.858313 5.023680 5.745430 33 H 5.696467 4.060330 5.138367 4.758482 5.676405 34 H 5.288138 4.152708 4.955590 3.299883 4.376913 16 17 18 19 20 16 H 0.000000 17 H 1.769786 0.000000 18 C 3.305330 4.045575 0.000000 19 C 3.294487 4.561622 1.408704 0.000000 20 C 4.559266 5.904101 2.447944 1.395065 0.000000 21 C 5.568692 6.692242 2.831405 2.417083 1.396547 22 C 5.584288 6.366666 2.446656 2.782344 2.412825 23 C 4.604952 5.143232 1.406674 2.403173 2.784390 24 H 5.076805 5.254762 2.163643 3.396905 3.871793 25 H 6.580615 7.238325 3.426383 3.869652 3.400103 26 H 6.555842 7.743020 3.918471 3.403410 2.158291 27 H 4.977038 6.502081 3.428165 2.154987 1.087322 28 H 2.684565 4.181988 2.167443 1.088947 2.140505 29 C 5.787903 4.716201 5.802444 6.759147 8.005373 30 H 6.135822 4.810232 6.315788 7.368579 8.636676 31 H 6.715874 5.719537 6.661963 7.556111 8.758512 32 H 5.705519 4.803897 5.126792 6.178170 7.342649 33 H 5.139453 4.037130 6.332900 6.982619 8.336048 34 H 3.292285 2.907653 4.836544 5.135935 6.476839 21 22 23 24 25 21 C 0.000000 22 C 1.395160 0.000000 23 C 2.418498 1.396849 0.000000 24 H 3.394639 2.142840 1.087597 0.000000 25 H 2.156049 1.087326 2.155788 2.460580 0.000000 26 H 1.087067 2.157553 3.405087 4.290680 2.487024 27 H 2.157421 3.399958 3.871694 4.959112 4.301155 28 H 3.393873 3.871063 3.398365 4.310796 4.958386 29 C 8.419029 7.690603 6.382892 6.008060 8.278493 30 H 8.996415 8.176180 6.823484 6.332145 8.710330 31 H 9.168711 8.465533 7.213931 6.848418 9.026920 32 H 7.622039 6.813810 5.540098 5.103310 7.334270 33 H 9.060406 8.590017 7.281010 7.150464 9.364821 34 H 7.411287 7.223502 6.045578 6.240241 8.149879 26 27 28 29 30 26 H 0.000000 27 H 2.487816 0.000000 28 H 4.289155 2.457874 0.000000 29 C 9.456790 8.794769 6.706535 0.000000 30 H 10.047751 9.469867 7.347244 1.098612 0.000000 31 H 10.176787 9.512601 7.481987 1.099229 1.758622 32 H 8.635567 8.194128 6.282318 1.090535 1.767003 33 H 10.122922 8.946735 6.595725 2.186386 2.500738 34 H 8.443737 6.941931 4.550149 3.503229 4.120182 31 32 33 34 31 H 0.000000 32 H 1.769975 0.000000 33 H 2.572404 3.105655 0.000000 34 H 4.107106 3.867106 2.282422 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1893413 0.3238685 0.3196419 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.9461345832 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.002115 -0.000316 0.000612 Rot= 1.000000 0.000077 0.000020 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) = -796.936439881 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 0.000554817 -0.000515882 -0.000431910 2 6 -0.000742860 0.000647380 0.000543855 3 6 0.000007272 0.000346206 0.000108180 4 1 0.000205557 -0.000504960 -0.000308670 5 6 -0.000019877 -0.000111174 0.000118319 6 1 -0.000014980 -0.000012817 -0.000004976 7 1 -0.000006526 0.000007892 -0.000007120 8 1 0.000092805 -0.000000957 -0.000002862 9 14 0.000094209 0.000008196 -0.000046018 10 6 0.000037380 -0.000049187 -0.000055726 11 1 -0.000011930 -0.000003911 -0.000007539 12 1 0.000003482 -0.000008809 -0.000035492 13 1 -0.000004959 -0.000007817 -0.000014341 14 6 0.000015799 -0.000019591 0.000000593 15 1 -0.000012243 0.000018396 0.000001777 16 1 -0.000000020 -0.000001732 0.000005940 17 1 0.000000572 0.000007260 -0.000007679 18 6 -0.000007811 0.000023878 -0.000000596 19 6 0.000017438 -0.000001306 0.000004557 20 6 -0.000010783 0.000003630 -0.000004079 21 6 -0.000024717 -0.000005228 0.000020657 22 6 0.000021294 -0.000011890 0.000004554 23 6 -0.000020281 0.000012101 0.000003380 24 1 -0.000001524 -0.000013873 -0.000001254 25 1 -0.000006717 -0.000006211 0.000001644 26 1 -0.000001030 -0.000012673 0.000003946 27 1 -0.000001103 -0.000011652 0.000002430 28 1 -0.000007839 -0.000004525 0.000010450 29 6 -0.000058804 0.000082158 0.000071618 30 1 0.000009721 0.000019355 -0.000030170 31 1 0.000002377 0.000006619 -0.000014984 32 1 -0.000075902 0.000035515 0.000043429 33 1 0.000012336 0.000005254 -0.000031909 34 1 -0.000045149 0.000080355 0.000059994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742860 RMS 0.000161237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415384 RMS 0.000074935 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= -3.88D-06 DEPred=-1.25D-05 R= 3.11D-01 Trust test= 3.11D-01 RLast= 8.30D-02 DXMaxT set to 5.90D-01 ITU= 0 1 0 Eigenvalues --- 0.00100 0.00107 0.00111 0.00156 0.00175 Eigenvalues --- 0.00280 0.01021 0.01298 0.01871 0.01994 Eigenvalues --- 0.02072 0.02138 0.02147 0.02253 0.02341 Eigenvalues --- 0.02371 0.02471 0.02536 0.02906 0.03058 Eigenvalues --- 0.03283 0.03439 0.03823 0.04253 0.04710 Eigenvalues --- 0.05092 0.05137 0.05324 0.05409 0.05542 Eigenvalues --- 0.06936 0.06974 0.08472 0.09727 0.11722 Eigenvalues --- 0.11944 0.13120 0.13529 0.13811 0.14202 Eigenvalues --- 0.14691 0.14992 0.15157 0.15456 0.15509 Eigenvalues --- 0.15963 0.15994 0.15996 0.16028 0.16115 Eigenvalues --- 0.16173 0.16354 0.16554 0.16668 0.17307 Eigenvalues --- 0.18072 0.18712 0.19323 0.19800 0.20009 Eigenvalues --- 0.20358 0.21936 0.22016 0.23284 0.28035 Eigenvalues --- 0.28846 0.32636 0.33583 0.33785 0.33835 Eigenvalues --- 0.33948 0.34018 0.34070 0.34086 0.34116 Eigenvalues --- 0.34245 0.34341 0.34449 0.34532 0.34704 Eigenvalues --- 0.34799 0.34976 0.35120 0.35129 0.35144 Eigenvalues --- 0.35159 0.35178 0.41181 0.41403 0.42735 Eigenvalues --- 0.44369 0.45683 0.45946 0.46679 0.61440 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.76474977D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59329 0.40671 Iteration 1 RMS(Cart)= 0.00708620 RMS(Int)= 0.00005034 Iteration 2 RMS(Cart)= 0.00005407 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 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 2.53757 -0.00003 -0.00001 -0.00016 -0.00016 2.53741 R2 2.84315 -0.00001 0.00012 0.00001 0.00013 2.84328 R3 2.06211 0.00002 -0.00002 0.00005 0.00003 2.06214 R4 2.86114 0.00006 0.00006 0.00025 0.00031 2.86145 R5 2.06203 0.00001 0.00006 -0.00007 -0.00001 2.06201 R6 2.08060 0.00000 -0.00011 0.00003 -0.00008 2.08052 R7 2.91737 0.00015 0.00028 0.00018 0.00046 2.91782 R8 3.64213 -0.00017 -0.00001 -0.00050 -0.00051 3.64162 R9 2.07272 0.00001 0.00001 0.00001 0.00003 2.07275 R10 2.07021 -0.00001 -0.00003 0.00002 -0.00001 2.07020 R11 2.06798 -0.00007 -0.00008 -0.00013 -0.00021 2.06777 R12 3.57598 -0.00003 -0.00012 0.00017 0.00006 3.57604 R13 3.57957 0.00000 -0.00012 0.00016 0.00004 3.57961 R14 3.58428 0.00000 -0.00007 -0.00006 -0.00013 3.58415 R15 2.07228 0.00000 -0.00002 0.00000 -0.00002 2.07226 R16 2.07041 0.00002 -0.00002 0.00006 0.00004 2.07045 R17 2.07116 0.00001 0.00001 0.00002 0.00003 2.07118 R18 2.07167 0.00002 -0.00002 0.00006 0.00004 2.07171 R19 2.07237 -0.00001 -0.00002 0.00001 -0.00001 2.07236 R20 2.07104 0.00001 0.00000 0.00000 0.00000 2.07104 R21 2.66206 0.00000 -0.00003 0.00002 -0.00001 2.66206 R22 2.65823 0.00001 0.00005 -0.00004 0.00002 2.65825 R23 2.63629 -0.00001 0.00001 -0.00002 -0.00002 2.63627 R24 2.05781 -0.00001 -0.00003 -0.00001 -0.00003 2.05778 R25 2.63909 0.00001 -0.00001 0.00003 0.00002 2.63911 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63647 -0.00001 0.00002 -0.00005 -0.00002 2.63645 R28 2.05426 0.00000 -0.00001 0.00001 0.00000 2.05426 R29 2.63966 0.00001 -0.00004 0.00006 0.00002 2.63968 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05526 0.00000 0.00000 0.00001 0.00001 2.05527 R32 2.07608 -0.00001 -0.00005 -0.00014 -0.00019 2.07589 R33 2.07724 0.00001 0.00006 0.00001 0.00007 2.07731 R34 2.06081 0.00001 0.00012 0.00000 0.00012 2.06093 A1 2.27242 0.00011 -0.00007 -0.00050 -0.00057 2.27185 A2 2.02426 -0.00006 0.00001 0.00019 0.00020 2.02446 A3 1.98647 -0.00005 0.00007 0.00032 0.00039 1.98685 A4 2.30103 0.00016 -0.00011 -0.00043 -0.00054 2.30049 A5 2.00730 -0.00006 0.00002 0.00033 0.00035 2.00764 A6 1.97433 -0.00009 0.00010 0.00016 0.00026 1.97459 A7 1.84482 -0.00005 -0.00041 -0.00020 -0.00061 1.84421 A8 2.03782 0.00018 -0.00004 -0.00019 -0.00022 2.03759 A9 1.93334 -0.00014 -0.00054 0.00011 -0.00044 1.93290 A10 1.85609 -0.00022 0.00024 -0.00017 0.00007 1.85616 A11 1.79746 0.00029 0.00101 0.00023 0.00125 1.79870 A12 1.97109 -0.00006 -0.00009 0.00022 0.00013 1.97123 A13 1.93508 0.00000 -0.00016 -0.00002 -0.00018 1.93490 A14 1.92245 -0.00003 -0.00022 0.00006 -0.00016 1.92229 A15 1.97623 0.00008 0.00044 -0.00003 0.00041 1.97664 A16 1.88532 0.00001 0.00014 -0.00008 0.00007 1.88538 A17 1.87333 -0.00003 -0.00005 -0.00018 -0.00023 1.87310 A18 1.86781 -0.00003 -0.00016 0.00025 0.00009 1.86790 A19 1.94273 -0.00018 -0.00189 0.00023 -0.00166 1.94107 A20 1.90422 0.00004 0.00065 -0.00057 0.00008 1.90430 A21 1.88799 0.00010 0.00076 0.00060 0.00136 1.88935 A22 1.90821 0.00007 -0.00015 0.00033 0.00019 1.90840 A23 1.91669 0.00004 0.00022 -0.00017 0.00005 1.91673 A24 1.90352 -0.00006 0.00045 -0.00044 0.00002 1.90354 A25 1.93507 0.00003 0.00074 -0.00017 0.00057 1.93564 A26 1.92639 -0.00003 -0.00070 0.00028 -0.00042 1.92597 A27 1.96551 0.00000 -0.00001 -0.00007 -0.00008 1.96543 A28 1.87727 0.00001 0.00013 -0.00010 0.00003 1.87730 A29 1.87806 0.00000 -0.00002 -0.00002 -0.00004 1.87802 A30 1.87820 0.00000 -0.00014 0.00008 -0.00006 1.87814 A31 1.93406 0.00002 0.00000 0.00009 0.00009 1.93415 A32 1.95411 0.00000 0.00031 -0.00030 0.00000 1.95411 A33 1.93472 0.00000 -0.00047 0.00055 0.00008 1.93480 A34 1.87495 -0.00001 0.00016 -0.00017 -0.00001 1.87494 A35 1.88446 -0.00001 0.00013 -0.00024 -0.00011 1.88435 A36 1.87867 0.00000 -0.00012 0.00006 -0.00006 1.87861 A37 2.10295 0.00001 0.00028 -0.00009 0.00019 2.10315 A38 2.13453 -0.00001 -0.00029 0.00008 -0.00021 2.13432 A39 2.04567 0.00000 0.00001 0.00001 0.00002 2.04569 A40 2.12300 0.00000 -0.00003 0.00001 -0.00002 2.12298 A41 2.09197 -0.00001 0.00003 -0.00005 -0.00003 2.09194 A42 2.06821 0.00001 0.00001 0.00004 0.00004 2.06826 A43 2.09365 0.00000 0.00003 -0.00002 0.00001 2.09366 A44 2.09387 0.00000 0.00000 -0.00003 -0.00003 2.09384 A45 2.09567 0.00000 -0.00003 0.00005 0.00002 2.09569 A46 2.08745 0.00000 0.00000 0.00000 0.00001 2.08745 A47 2.09745 0.00000 -0.00002 0.00002 0.00000 2.09745 A48 2.09829 0.00000 0.00002 -0.00003 -0.00001 2.09828 A49 2.09518 0.00000 -0.00003 0.00002 -0.00001 2.09517 A50 2.09546 0.00000 0.00001 0.00001 0.00001 2.09548 A51 2.09254 0.00000 0.00002 -0.00003 -0.00001 2.09254 A52 2.12143 0.00000 0.00002 -0.00003 -0.00001 2.12142 A53 2.09057 0.00000 -0.00002 0.00003 0.00001 2.09058 A54 2.07118 0.00000 0.00000 0.00001 0.00000 2.07118 A55 1.92591 -0.00006 -0.00067 -0.00026 -0.00093 1.92498 A56 1.93664 0.00000 0.00079 0.00016 0.00094 1.93759 A57 1.97972 0.00005 0.00018 -0.00050 -0.00032 1.97940 A58 1.85512 0.00001 0.00002 0.00018 0.00020 1.85532 A59 1.87866 -0.00003 -0.00042 0.00028 -0.00013 1.87853 A60 1.88249 0.00002 0.00008 0.00018 0.00026 1.88275 D1 -0.01631 0.00032 0.00410 0.00237 0.00647 -0.00984 D2 -3.11978 0.00009 0.00354 0.00039 0.00392 -3.11585 D3 3.13528 0.00024 0.00206 0.00185 0.00392 3.13920 D4 0.03181 0.00001 0.00150 -0.00012 0.00137 0.03318 D5 2.21541 -0.00001 0.00873 0.00691 0.01564 2.23104 D6 -2.01624 -0.00004 0.00881 0.00707 0.01589 -2.00035 D7 0.10601 0.00003 0.00963 0.00707 0.01670 0.12272 D8 -0.93601 0.00007 0.01073 0.00741 0.01814 -0.91786 D9 1.11554 0.00004 0.01082 0.00758 0.01840 1.13393 D10 -3.04540 0.00011 0.01164 0.00757 0.01921 -3.02619 D11 2.79252 -0.00042 0.00000 0.00000 0.00000 2.79253 D12 0.73341 -0.00021 0.00001 0.00047 0.00048 0.73389 D13 -1.55558 -0.00017 0.00072 0.00021 0.00094 -1.55464 D14 -0.38663 -0.00019 0.00055 0.00195 0.00251 -0.38413 D15 -2.44575 0.00002 0.00056 0.00243 0.00299 -2.44276 D16 1.54845 0.00006 0.00128 0.00217 0.00345 1.55189 D17 0.80466 -0.00001 -0.00472 0.00520 0.00047 0.80513 D18 2.89049 -0.00002 -0.00479 0.00512 0.00034 2.89083 D19 -1.30208 -0.00003 -0.00485 0.00547 0.00062 -1.30146 D20 -1.24831 0.00010 -0.00436 0.00569 0.00133 -1.24698 D21 0.83752 0.00009 -0.00442 0.00561 0.00119 0.83871 D22 2.92813 0.00008 -0.00449 0.00596 0.00147 2.92960 D23 3.07601 -0.00009 -0.00566 0.00540 -0.00026 3.07575 D24 -1.12135 -0.00010 -0.00572 0.00533 -0.00040 -1.12174 D25 0.96927 -0.00011 -0.00579 0.00567 -0.00012 0.96915 D26 1.24892 0.00002 0.00042 -0.00260 -0.00218 1.24674 D27 -0.85842 0.00002 0.00138 -0.00279 -0.00141 -0.85983 D28 -2.92703 0.00002 0.00003 -0.00228 -0.00225 -2.92929 D29 -3.06882 0.00005 0.00025 -0.00267 -0.00242 -3.07124 D30 1.10703 0.00006 0.00121 -0.00286 -0.00165 1.10538 D31 -0.96158 0.00005 -0.00015 -0.00235 -0.00250 -0.96408 D32 -1.07424 -0.00006 0.00107 -0.00265 -0.00157 -1.07581 D33 3.10161 -0.00006 0.00203 -0.00283 -0.00081 3.10080 D34 1.03300 -0.00006 0.00067 -0.00232 -0.00165 1.03135 D35 3.12805 0.00002 0.00108 -0.00129 -0.00021 3.12785 D36 -1.07679 0.00003 0.00127 -0.00134 -0.00007 -1.07686 D37 1.02266 0.00001 0.00060 -0.00110 -0.00050 1.02216 D38 -1.05014 0.00000 0.00059 -0.00164 -0.00104 -1.05118 D39 1.02821 0.00001 0.00078 -0.00169 -0.00091 1.02730 D40 3.12766 -0.00001 0.00011 -0.00144 -0.00133 3.12632 D41 1.03776 -0.00001 0.00119 -0.00207 -0.00088 1.03688 D42 3.11610 0.00000 0.00137 -0.00212 -0.00075 3.11536 D43 -1.06763 -0.00002 0.00071 -0.00188 -0.00117 -1.06881 D44 -3.12012 -0.00009 -0.00150 -0.00153 -0.00303 -3.12315 D45 -1.02716 -0.00009 -0.00109 -0.00189 -0.00298 -1.03014 D46 1.07097 -0.00009 -0.00135 -0.00165 -0.00300 1.06797 D47 1.03474 0.00006 0.00051 -0.00167 -0.00116 1.03358 D48 3.12769 0.00007 0.00092 -0.00203 -0.00111 3.12659 D49 -1.05736 0.00007 0.00066 -0.00178 -0.00113 -1.05849 D50 -1.06125 0.00001 0.00006 -0.00140 -0.00133 -1.06259 D51 1.03171 0.00002 0.00047 -0.00176 -0.00129 1.03042 D52 3.12984 0.00001 0.00021 -0.00151 -0.00131 3.12853 D53 1.14838 0.00008 0.00700 -0.00378 0.00323 1.15160 D54 -1.98434 0.00007 0.00732 -0.00396 0.00336 -1.98098 D55 -3.01144 -0.00006 0.00530 -0.00322 0.00208 -3.00936 D56 0.13903 -0.00006 0.00562 -0.00340 0.00222 0.14125 D57 -0.92068 0.00001 0.00553 -0.00318 0.00234 -0.91834 D58 2.22979 0.00001 0.00585 -0.00337 0.00248 2.23227 D59 -3.13220 0.00000 0.00021 -0.00011 0.00010 -3.13210 D60 0.01275 0.00000 0.00026 -0.00011 0.00015 0.01290 D61 0.00096 0.00000 -0.00009 0.00006 -0.00004 0.00093 D62 -3.13728 0.00000 -0.00005 0.00006 0.00002 -3.13726 D63 3.13306 0.00000 -0.00040 0.00022 -0.00018 3.13289 D64 -0.01155 0.00001 -0.00015 0.00022 0.00007 -0.01148 D65 0.00007 0.00000 -0.00009 0.00005 -0.00004 0.00003 D66 3.13864 0.00001 0.00016 0.00004 0.00020 3.13884 D67 -0.00112 0.00000 0.00018 -0.00020 -0.00001 -0.00114 D68 -3.14032 0.00000 0.00020 -0.00029 -0.00009 -3.14041 D69 3.13716 0.00000 0.00014 -0.00020 -0.00007 3.13709 D70 -0.00204 0.00000 0.00015 -0.00029 -0.00014 -0.00218 D71 0.00023 0.00000 -0.00009 0.00023 0.00014 0.00037 D72 -3.14006 0.00000 -0.00006 -0.00008 -0.00014 -3.14020 D73 3.13943 0.00000 -0.00010 0.00032 0.00022 3.13964 D74 -0.00086 0.00000 -0.00007 0.00001 -0.00007 -0.00092 D75 0.00078 0.00000 -0.00009 -0.00013 -0.00022 0.00057 D76 -3.14001 0.00000 -0.00012 -0.00002 -0.00014 -3.14016 D77 3.14107 0.00000 -0.00012 0.00018 0.00006 3.14113 D78 0.00027 0.00000 -0.00015 0.00029 0.00014 0.00041 D79 -0.00094 0.00001 0.00018 -0.00001 0.00017 -0.00077 D80 -3.13955 0.00000 -0.00006 0.00000 -0.00007 -3.13961 D81 3.13986 0.00000 0.00022 -0.00012 0.00010 3.13996 D82 0.00125 0.00000 -0.00003 -0.00011 -0.00014 0.00111 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.042922 0.001800 NO RMS Displacement 0.007086 0.001200 NO Predicted change in Energy=-4.293601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110017 0.243264 -0.029853 2 6 0 1.192557 0.887335 0.435156 3 6 0 2.050871 0.663163 1.662301 4 1 0 3.005847 1.169758 1.453720 5 6 0 2.401506 -0.800481 2.007092 6 1 0 2.728924 -1.344757 1.112861 7 1 0 3.215676 -0.830817 2.739442 8 1 0 1.562632 -1.355772 2.437508 9 14 0 1.357439 1.644416 3.168909 10 6 0 -0.250948 0.876411 3.804734 11 1 0 -0.633557 1.430274 4.670389 12 1 0 -1.021320 0.906444 3.026244 13 1 0 -0.127248 -0.169348 4.108633 14 6 0 1.033454 3.436020 2.646073 15 1 0 0.654950 4.025600 3.489285 16 1 0 1.943746 3.928431 2.283395 17 1 0 0.289691 3.479492 1.842318 18 6 0 2.665454 1.626725 4.542250 19 6 0 3.897034 2.287256 4.365212 20 6 0 4.880181 2.280050 5.354935 21 6 0 4.653989 1.607357 6.557723 22 6 0 3.442594 0.945489 6.759938 23 6 0 2.464360 0.957099 5.762873 24 1 0 1.527546 0.435446 5.944905 25 1 0 3.258055 0.420517 7.694083 26 1 0 5.417122 1.600553 7.331868 27 1 0 5.820791 2.799940 5.189927 28 1 0 4.096739 2.822695 3.438286 29 6 0 -0.620419 -0.950763 0.522032 30 1 0 -1.693170 -0.732505 0.613120 31 1 0 -0.537228 -1.811875 -0.156162 32 1 0 -0.262132 -1.262154 1.503902 33 1 0 -0.315607 0.630904 -0.956881 34 1 0 1.505041 1.750475 -0.154757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342741 0.000000 3 C 2.608949 1.514212 0.000000 4 H 3.383077 2.098870 1.100965 0.000000 5 C 3.238746 2.604086 1.544046 2.133845 0.000000 6 H 3.268988 2.793195 2.189379 2.552578 1.096854 7 H 4.297414 3.514938 2.179215 2.387344 1.095504 8 H 3.279464 3.029505 2.217075 3.070669 1.094219 9 Si 3.708284 2.841437 1.927064 2.425783 2.901278 10 C 3.903233 3.665771 3.151803 4.027410 3.616489 11 H 4.904505 4.643993 4.104047 4.864163 4.613136 12 H 3.325577 3.408130 3.370146 4.331309 3.958282 13 H 4.165767 4.043872 3.379618 4.319497 3.348044 14 C 4.266967 3.377760 3.113147 3.232334 4.497533 15 H 5.194936 4.411965 4.073384 4.222094 5.342136 16 H 4.721666 3.637105 3.325539 3.070292 4.759044 17 H 3.743058 3.084567 3.326541 3.586556 4.775467 18 C 5.417412 4.425420 3.098431 3.140654 3.519662 19 C 6.151098 4.971852 3.654002 3.243425 4.163106 20 C 7.476557 6.304161 4.924923 4.468261 5.180883 21 C 8.118164 7.070061 5.624312 5.381330 5.619573 22 C 7.596082 6.713339 5.291740 5.328883 5.169315 23 C 6.293502 5.477857 4.131835 4.348244 4.147158 24 H 6.143620 5.538389 4.320466 4.784907 4.218731 25 H 8.342707 7.561496 6.156181 6.290239 5.879318 26 H 9.176194 8.119129 6.659905 6.368081 6.573594 27 H 8.148352 6.905538 5.587689 4.953852 5.897880 28 H 5.880086 4.604203 3.464575 2.803703 4.248475 29 C 1.504598 2.583221 3.322764 4.302843 3.370463 30 H 2.148725 3.314057 4.131163 5.138674 4.325985 31 H 2.158351 3.259992 4.016326 4.902574 3.786653 32 H 2.181097 2.806891 3.013622 4.073868 2.749783 33 H 1.091238 2.068353 3.530067 4.139253 4.268103 34 H 2.057518 1.091171 2.186750 2.275268 3.461880 6 7 8 9 10 6 H 0.000000 7 H 1.773930 0.000000 8 H 1.764950 1.760481 0.000000 9 Si 3.878590 3.124783 3.094864 0.000000 10 C 4.589052 4.008360 3.184496 1.892357 0.000000 11 H 5.626996 4.863916 4.191784 2.502870 1.096592 12 H 4.774230 4.588296 3.484400 2.494684 1.095637 13 H 4.302785 3.672514 2.656305 2.525295 1.096023 14 C 5.299168 4.793403 4.825433 1.894246 3.089301 15 H 6.228122 5.541152 5.557814 2.503232 3.292044 16 H 5.458311 4.947345 5.300170 2.518852 4.055365 17 H 5.454846 5.286302 5.035317 2.503484 3.304452 18 C 4.538110 3.097156 3.813324 1.896650 3.100371 19 C 5.013361 3.581865 4.736784 2.879918 4.417055 20 C 5.980160 4.391910 5.721600 4.194336 5.540922 21 C 6.485937 4.753179 5.942456 4.727862 5.672005 22 C 6.135473 4.401266 5.245327 4.210922 4.730778 23 C 5.195300 3.591970 4.149763 2.902814 3.348689 24 H 5.287824 3.837734 3.938468 3.032606 2.817415 25 H 6.834373 5.110391 5.801830 5.058406 5.258135 26 H 7.387645 5.643430 6.895774 5.814910 6.715064 27 H 6.584878 5.096460 6.555736 5.034011 6.518032 28 H 4.964491 3.822670 4.988270 2.994106 4.777519 29 C 3.423801 4.432484 2.932371 4.201528 3.775076 30 H 4.492161 5.350484 3.783795 4.635518 3.854220 31 H 3.535020 4.840587 3.368170 5.156725 4.795574 32 H 3.017640 3.715879 2.051865 3.720673 3.141244 33 H 4.178066 5.316897 4.358503 4.566008 4.768378 34 H 3.561629 4.238599 4.046224 3.328632 4.418716 11 12 13 14 15 11 H 0.000000 12 H 1.768607 0.000000 13 H 1.769381 1.768689 0.000000 14 C 3.301484 3.281064 4.060171 0.000000 15 H 3.129053 3.571194 4.311962 1.096302 0.000000 16 H 4.310570 4.298354 4.940881 1.096647 1.767656 17 H 3.612432 3.121059 4.315560 1.095945 1.773175 18 C 3.307338 4.050849 3.348594 3.087468 3.302342 19 C 4.621017 5.281068 4.721819 3.532023 3.781560 20 C 5.620678 6.491326 5.712019 4.844740 4.937628 21 C 5.617075 6.720994 5.658175 5.635006 5.590664 22 C 4.606109 5.819667 4.584326 5.378716 5.287269 23 C 3.318811 4.431893 3.274419 4.231664 4.225975 24 H 2.698970 3.903478 2.544801 4.486632 4.436293 25 H 5.030604 6.351212 4.966252 6.286853 6.119894 26 H 6.612351 7.776485 6.652956 6.673992 6.582141 27 H 6.618497 7.421680 6.735357 5.458424 5.574974 28 H 5.082579 5.480541 5.219554 3.222963 3.646299 29 C 4.783134 3.143408 3.703719 5.146912 5.932567 30 H 4.718244 2.993443 3.871418 5.379960 6.035359 31 H 5.815188 4.213231 4.588514 6.153045 6.984748 32 H 4.172981 2.756213 2.827905 5.005591 5.722162 33 H 5.692648 4.054533 5.131795 4.761293 5.677529 34 H 5.287548 4.148935 4.952432 3.302742 4.379258 16 17 18 19 20 16 H 0.000000 17 H 1.769744 0.000000 18 C 3.304715 4.045569 0.000000 19 C 3.292833 4.560630 1.408699 0.000000 20 C 4.557869 5.903367 2.447919 1.395056 0.000000 21 C 5.568006 6.692311 2.831392 2.417095 1.396559 22 C 5.584257 6.367492 2.446665 2.782367 2.412829 23 C 4.605065 5.144162 1.406683 2.403191 2.784385 24 H 5.077482 5.256398 2.163659 3.396925 3.871794 25 H 6.580913 7.239590 3.426392 3.869676 3.400114 26 H 6.555184 7.743134 3.918460 3.403421 2.158306 27 H 4.975229 6.500873 3.428130 2.154958 1.087318 28 H 2.681755 4.179966 2.167408 1.088930 2.140510 29 C 5.786525 4.711541 5.796771 6.757380 8.003231 30 H 6.143394 4.814934 6.324684 7.378857 8.646921 31 H 6.712509 5.716318 6.645014 7.543764 8.744390 32 H 5.693477 4.785629 5.113506 6.171229 7.336283 33 H 5.145653 4.039351 6.333942 6.986739 8.339959 34 H 3.298566 2.907729 4.839809 5.141973 6.482956 21 22 23 24 25 21 C 0.000000 22 C 1.395148 0.000000 23 C 2.418490 1.396859 0.000000 24 H 3.394638 2.142856 1.087602 0.000000 25 H 2.156047 1.087326 2.155793 2.460591 0.000000 26 H 1.087069 2.157538 3.405082 4.290681 2.487018 27 H 2.157440 3.399962 3.871687 4.959111 4.301171 28 H 3.393885 3.871069 3.398354 4.310783 4.958392 29 C 8.413853 7.682143 6.373556 5.995239 8.268088 30 H 9.005536 8.183833 6.830796 6.337591 8.716887 31 H 9.149652 8.442422 7.191086 6.821786 9.000783 32 H 7.612059 6.798868 5.522470 5.080089 7.317202 33 H 9.061987 8.589082 7.279403 7.146332 9.362398 34 H 7.415776 7.226003 6.047155 6.239847 8.151450 26 27 28 29 30 26 H 0.000000 27 H 2.487848 0.000000 28 H 4.289174 2.457868 0.000000 29 C 9.451718 8.794669 6.707839 0.000000 30 H 10.056888 9.480767 7.358265 1.098512 0.000000 31 H 10.157241 9.501259 7.474821 1.099265 1.758704 32 H 8.626367 8.190809 6.279139 1.090597 1.766887 33 H 10.124611 8.952282 6.602291 2.186724 2.494286 34 H 8.448456 6.949296 4.558126 3.503186 4.121089 31 32 33 34 31 H 0.000000 32 H 1.770221 0.000000 33 H 2.580201 3.105154 0.000000 34 H 4.106240 3.866521 2.282893 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1898149 0.3240503 0.3196879 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.0482638999 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000056 0.000591 -0.000427 Rot= 1.000000 -0.000044 -0.000013 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) = -796.936444234 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 0.000378491 -0.000413495 -0.000348021 2 6 -0.000569845 0.000528316 0.000492842 3 6 -0.000044337 0.000366035 0.000108093 4 1 0.000221876 -0.000499777 -0.000242378 5 6 0.000003471 -0.000010485 0.000001094 6 1 0.000005253 -0.000000704 0.000000806 7 1 -0.000002653 0.000000030 -0.000007883 8 1 -0.000006517 -0.000000294 -0.000009512 9 14 0.000007895 0.000006880 -0.000017341 10 6 -0.000002357 -0.000002215 -0.000018232 11 1 -0.000003023 0.000004188 -0.000002028 12 1 -0.000002376 0.000001444 0.000004874 13 1 -0.000001413 0.000001981 -0.000002629 14 6 0.000010162 -0.000006091 0.000011557 15 1 0.000001118 0.000008136 -0.000001650 16 1 0.000005455 0.000002162 0.000004528 17 1 -0.000000855 -0.000005257 -0.000006236 18 6 0.000002149 0.000004829 -0.000004343 19 6 0.000008072 -0.000003134 0.000008577 20 6 -0.000007346 0.000000151 0.000002257 21 6 -0.000004581 -0.000016005 0.000003905 22 6 -0.000001664 -0.000001996 0.000004803 23 6 -0.000005295 -0.000004250 0.000002893 24 1 -0.000001355 -0.000004074 -0.000001166 25 1 -0.000006489 -0.000004401 0.000001891 26 1 -0.000003424 -0.000006555 0.000004185 27 1 -0.000000295 -0.000007192 0.000007297 28 1 -0.000002391 -0.000002642 0.000003521 29 6 0.000022857 0.000037614 0.000005332 30 1 -0.000002545 -0.000000151 -0.000004887 31 1 -0.000003521 -0.000001095 -0.000009621 32 1 -0.000008070 -0.000003234 -0.000002383 33 1 0.000006858 0.000007619 -0.000000327 34 1 0.000006695 0.000023662 0.000010180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569845 RMS 0.000132585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467870 RMS 0.000056811 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= -4.35D-06 DEPred=-4.29D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.9154D-01 1.3587D-01 Trust test= 1.01D+00 RLast= 4.53D-02 DXMaxT set to 5.90D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00101 0.00107 0.00111 0.00157 0.00175 Eigenvalues --- 0.00280 0.01059 0.01299 0.01865 0.01994 Eigenvalues --- 0.02072 0.02138 0.02146 0.02254 0.02341 Eigenvalues --- 0.02372 0.02472 0.02539 0.02903 0.03047 Eigenvalues --- 0.03271 0.03436 0.03828 0.04290 0.04708 Eigenvalues --- 0.05082 0.05122 0.05329 0.05408 0.05540 Eigenvalues --- 0.06930 0.06974 0.08430 0.09790 0.11751 Eigenvalues --- 0.11927 0.13111 0.13511 0.13809 0.14166 Eigenvalues --- 0.14681 0.14996 0.15161 0.15467 0.15503 Eigenvalues --- 0.15961 0.15990 0.15996 0.16027 0.16111 Eigenvalues --- 0.16172 0.16359 0.16541 0.16670 0.17304 Eigenvalues --- 0.17943 0.18605 0.19342 0.19800 0.20004 Eigenvalues --- 0.20371 0.21936 0.22016 0.23284 0.28048 Eigenvalues --- 0.28799 0.32631 0.33586 0.33783 0.33836 Eigenvalues --- 0.33948 0.34019 0.34068 0.34086 0.34115 Eigenvalues --- 0.34241 0.34343 0.34450 0.34529 0.34702 Eigenvalues --- 0.34806 0.34972 0.35120 0.35129 0.35144 Eigenvalues --- 0.35159 0.35178 0.41183 0.41402 0.42765 Eigenvalues --- 0.44445 0.45683 0.45948 0.46679 0.61422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.55891999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02545 -0.01756 -0.00789 Iteration 1 RMS(Cart)= 0.00049462 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 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 2.53741 0.00000 0.00000 0.00001 0.00000 2.53742 R2 2.84328 -0.00001 0.00000 -0.00002 -0.00002 2.84326 R3 2.06214 0.00000 0.00000 -0.00001 -0.00001 2.06213 R4 2.86145 -0.00001 0.00001 -0.00002 -0.00001 2.86143 R5 2.06201 0.00001 0.00000 0.00002 0.00002 2.06204 R6 2.08052 0.00001 0.00000 0.00002 0.00002 2.08055 R7 2.91782 0.00001 0.00001 -0.00001 -0.00001 2.91782 R8 3.64162 -0.00002 -0.00001 -0.00005 -0.00007 3.64156 R9 2.07275 0.00000 0.00000 0.00001 0.00001 2.07276 R10 2.07020 -0.00001 0.00000 -0.00002 -0.00002 2.07019 R11 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R12 3.57604 0.00000 0.00000 0.00001 0.00001 3.57605 R13 3.57961 -0.00001 0.00000 -0.00002 -0.00002 3.57959 R14 3.58415 0.00000 0.00000 0.00000 0.00000 3.58415 R15 2.07226 0.00000 0.00000 0.00001 0.00001 2.07227 R16 2.07045 0.00000 0.00000 -0.00001 -0.00001 2.07044 R17 2.07118 0.00000 0.00000 0.00000 0.00000 2.07119 R18 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R19 2.07236 0.00000 0.00000 0.00001 0.00001 2.07237 R20 2.07104 0.00001 0.00000 0.00002 0.00002 2.07105 R21 2.66206 0.00000 0.00000 0.00001 0.00001 2.66206 R22 2.65825 0.00000 0.00000 0.00001 0.00001 2.65825 R23 2.63627 0.00000 0.00000 -0.00001 -0.00001 2.63626 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.63911 0.00000 0.00000 0.00001 0.00001 2.63912 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63645 0.00000 0.00000 -0.00001 -0.00001 2.63643 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63968 0.00000 0.00000 0.00001 0.00001 2.63969 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07589 0.00000 0.00000 0.00001 0.00000 2.07589 R33 2.07731 0.00001 0.00000 0.00002 0.00002 2.07733 R34 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 A1 2.27185 -0.00001 -0.00001 0.00003 0.00002 2.27187 A2 2.02446 0.00000 0.00000 -0.00002 -0.00002 2.02444 A3 1.98685 0.00001 0.00001 0.00000 0.00001 1.98686 A4 2.30049 -0.00001 -0.00001 0.00003 0.00002 2.30050 A5 2.00764 0.00002 0.00001 0.00004 0.00005 2.00769 A6 1.97459 -0.00001 0.00000 -0.00008 -0.00007 1.97452 A7 1.84421 0.00001 -0.00001 0.00000 0.00000 1.84420 A8 2.03759 -0.00005 0.00000 0.00006 0.00006 2.03765 A9 1.93290 0.00002 0.00000 -0.00021 -0.00021 1.93269 A10 1.85616 -0.00016 0.00000 0.00010 0.00010 1.85626 A11 1.79870 0.00016 0.00001 -0.00022 -0.00021 1.79850 A12 1.97123 0.00003 0.00001 0.00023 0.00023 1.97146 A13 1.93490 0.00000 0.00000 0.00002 0.00002 1.93492 A14 1.92229 0.00000 0.00000 0.00000 0.00000 1.92229 A15 1.97664 0.00000 0.00000 -0.00003 -0.00003 1.97661 A16 1.88538 0.00000 0.00000 -0.00004 -0.00004 1.88534 A17 1.87310 0.00000 0.00000 0.00000 -0.00001 1.87309 A18 1.86790 0.00001 0.00001 0.00005 0.00006 1.86796 A19 1.94107 0.00000 -0.00001 -0.00001 -0.00001 1.94106 A20 1.90430 -0.00001 -0.00001 -0.00016 -0.00017 1.90413 A21 1.88935 0.00001 0.00002 0.00010 0.00011 1.88946 A22 1.90840 0.00000 0.00001 0.00002 0.00002 1.90842 A23 1.91673 0.00000 0.00000 0.00002 0.00002 1.91675 A24 1.90354 0.00000 -0.00001 0.00003 0.00003 1.90356 A25 1.93564 0.00000 0.00000 -0.00004 -0.00004 1.93560 A26 1.92597 0.00001 0.00000 0.00008 0.00008 1.92605 A27 1.96543 0.00000 0.00000 -0.00001 -0.00002 1.96541 A28 1.87730 0.00000 0.00000 -0.00001 -0.00002 1.87729 A29 1.87802 0.00000 0.00000 0.00000 0.00000 1.87801 A30 1.87814 0.00000 0.00000 -0.00001 -0.00001 1.87812 A31 1.93415 0.00001 0.00000 0.00015 0.00015 1.93430 A32 1.95411 0.00000 -0.00001 0.00001 0.00001 1.95412 A33 1.93480 -0.00001 0.00001 -0.00015 -0.00014 1.93466 A34 1.87494 -0.00001 0.00000 -0.00001 -0.00001 1.87493 A35 1.88435 0.00000 -0.00001 0.00001 0.00000 1.88435 A36 1.87861 0.00000 0.00000 0.00000 0.00000 1.87860 A37 2.10315 0.00000 0.00000 0.00001 0.00001 2.10316 A38 2.13432 0.00000 0.00000 0.00000 0.00000 2.13432 A39 2.04569 0.00000 0.00000 -0.00001 -0.00001 2.04568 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09194 0.00000 0.00000 -0.00002 -0.00002 2.09192 A42 2.06826 0.00000 0.00000 0.00002 0.00002 2.06828 A43 2.09366 0.00000 0.00000 0.00001 0.00001 2.09366 A44 2.09384 0.00000 0.00000 0.00001 0.00001 2.09384 A45 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A48 2.09828 0.00000 0.00000 0.00001 0.00001 2.09829 A49 2.09517 0.00000 0.00000 -0.00001 0.00000 2.09517 A50 2.09548 0.00000 0.00000 0.00001 0.00001 2.09549 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12142 0.00000 0.00000 0.00001 0.00001 2.12143 A53 2.09058 0.00000 0.00000 0.00000 0.00000 2.09058 A54 2.07118 0.00000 0.00000 -0.00001 -0.00001 2.07117 A55 1.92498 0.00000 -0.00001 -0.00001 -0.00002 1.92496 A56 1.93759 0.00000 0.00001 0.00002 0.00003 1.93762 A57 1.97940 0.00001 -0.00001 0.00012 0.00011 1.97951 A58 1.85532 -0.00001 0.00000 -0.00008 -0.00007 1.85525 A59 1.87853 -0.00001 0.00000 -0.00006 -0.00005 1.87847 A60 1.88275 -0.00001 0.00001 -0.00001 -0.00001 1.88274 D1 -0.00984 0.00013 0.00009 0.00001 0.00010 -0.00974 D2 -3.11585 -0.00011 0.00003 0.00033 0.00036 -3.11549 D3 3.13920 0.00012 0.00006 -0.00016 -0.00010 3.13909 D4 0.03318 -0.00012 0.00001 0.00016 0.00016 0.03334 D5 2.23104 0.00000 0.00023 -0.00012 0.00010 2.23115 D6 -2.00035 0.00000 0.00023 -0.00021 0.00002 -2.00032 D7 0.12272 0.00000 0.00024 -0.00012 0.00012 0.12283 D8 -0.91786 0.00000 0.00025 0.00005 0.00030 -0.91756 D9 1.13393 0.00000 0.00026 -0.00004 0.00022 1.13415 D10 -3.02619 0.00000 0.00026 0.00005 0.00031 -3.02588 D11 2.79253 -0.00047 0.00000 0.00000 0.00000 2.79253 D12 0.73389 -0.00024 0.00001 -0.00017 -0.00015 0.73374 D13 -1.55464 -0.00026 0.00001 -0.00035 -0.00034 -1.55498 D14 -0.38413 -0.00023 0.00005 -0.00031 -0.00026 -0.38438 D15 -2.44276 -0.00001 0.00007 -0.00048 -0.00041 -2.44317 D16 1.55189 -0.00003 0.00006 -0.00066 -0.00059 1.55130 D17 0.80513 -0.00005 0.00010 0.00037 0.00047 0.80561 D18 2.89083 -0.00005 0.00010 0.00033 0.00043 2.89126 D19 -1.30146 -0.00005 0.00011 0.00038 0.00049 -1.30098 D20 -1.24698 0.00008 0.00012 0.00025 0.00037 -1.24661 D21 0.83871 0.00008 0.00012 0.00022 0.00033 0.83904 D22 2.92960 0.00009 0.00012 0.00026 0.00039 2.92999 D23 3.07575 -0.00003 0.00010 0.00035 0.00045 3.07620 D24 -1.12174 -0.00003 0.00010 0.00031 0.00041 -1.12133 D25 0.96915 -0.00003 0.00011 0.00036 0.00047 0.96961 D26 1.24674 -0.00004 -0.00006 -0.00008 -0.00014 1.24660 D27 -0.85983 -0.00004 -0.00006 0.00001 -0.00005 -0.85988 D28 -2.92929 -0.00004 -0.00006 0.00001 -0.00005 -2.92934 D29 -3.07124 0.00006 -0.00007 -0.00027 -0.00034 -3.07158 D30 1.10538 0.00007 -0.00007 -0.00018 -0.00025 1.10513 D31 -0.96408 0.00007 -0.00006 -0.00019 -0.00025 -0.96432 D32 -1.07581 -0.00002 -0.00006 -0.00018 -0.00024 -1.07605 D33 3.10080 -0.00002 -0.00006 -0.00009 -0.00015 3.10065 D34 1.03135 -0.00002 -0.00006 -0.00009 -0.00015 1.03120 D35 3.12785 0.00001 -0.00003 0.00030 0.00027 3.12812 D36 -1.07686 0.00000 -0.00003 0.00031 0.00028 -1.07658 D37 1.02216 0.00001 -0.00002 0.00033 0.00031 1.02247 D38 -1.05118 0.00000 -0.00004 0.00010 0.00006 -1.05111 D39 1.02730 0.00000 -0.00004 0.00011 0.00008 1.02737 D40 3.12632 0.00000 -0.00004 0.00014 0.00011 3.12643 D41 1.03688 0.00000 -0.00005 0.00017 0.00012 1.03700 D42 3.11536 0.00000 -0.00005 0.00018 0.00013 3.11549 D43 -1.06881 0.00000 -0.00004 0.00021 0.00016 -1.06864 D44 -3.12315 0.00000 -0.00005 -0.00037 -0.00042 -3.12357 D45 -1.03014 0.00000 -0.00005 -0.00027 -0.00032 -1.03047 D46 1.06797 0.00000 -0.00005 -0.00037 -0.00042 1.06755 D47 1.03358 0.00000 -0.00004 -0.00027 -0.00031 1.03327 D48 3.12659 0.00000 -0.00005 -0.00017 -0.00021 3.12637 D49 -1.05849 0.00000 -0.00004 -0.00027 -0.00031 -1.05880 D50 -1.06259 0.00000 -0.00004 -0.00033 -0.00036 -1.06295 D51 1.03042 0.00000 -0.00004 -0.00023 -0.00027 1.03015 D52 3.12853 0.00000 -0.00004 -0.00033 -0.00037 3.12816 D53 1.15160 0.00000 -0.00005 0.00065 0.00059 1.15220 D54 -1.98098 0.00000 -0.00006 0.00070 0.00064 -1.98034 D55 -3.00936 0.00000 -0.00005 0.00071 0.00066 -3.00870 D56 0.14125 0.00000 -0.00005 0.00076 0.00071 0.14195 D57 -0.91834 0.00000 -0.00005 0.00077 0.00072 -0.91762 D58 2.23227 0.00000 -0.00005 0.00082 0.00076 2.23303 D59 -3.13210 0.00000 0.00000 0.00007 0.00007 -3.13203 D60 0.01290 0.00000 0.00000 0.00009 0.00009 0.01299 D61 0.00093 0.00000 0.00000 0.00003 0.00003 0.00095 D62 -3.13726 0.00000 0.00000 0.00004 0.00005 -3.13722 D63 3.13289 0.00000 0.00000 -0.00006 -0.00005 3.13284 D64 -0.01148 0.00000 0.00000 -0.00005 -0.00004 -0.01153 D65 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D66 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D67 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D68 -3.14041 0.00000 -0.00001 -0.00001 -0.00002 -3.14043 D69 3.13709 0.00000 0.00000 0.00000 -0.00001 3.13709 D70 -0.00218 0.00000 -0.00001 -0.00003 -0.00004 -0.00222 D71 0.00037 0.00000 0.00001 -0.00007 -0.00007 0.00030 D72 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14018 D73 3.13964 0.00000 0.00001 -0.00004 -0.00004 3.13961 D74 -0.00092 0.00000 0.00000 0.00004 0.00004 -0.00088 D75 0.00057 0.00000 0.00000 0.00009 0.00009 0.00065 D76 -3.14016 0.00000 0.00000 0.00008 0.00008 -3.14007 D77 3.14113 0.00000 0.00000 0.00000 0.00001 3.14114 D78 0.00041 0.00000 0.00001 0.00000 0.00000 0.00041 D79 -0.00077 0.00000 0.00000 -0.00005 -0.00005 -0.00082 D80 -3.13961 0.00000 0.00000 -0.00006 -0.00006 -3.13967 D81 3.13996 0.00000 0.00000 -0.00004 -0.00005 3.13991 D82 0.00111 0.00000 0.00000 -0.00005 -0.00005 0.00106 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-3.605112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5046 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5142 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0912 -DE/DX = 0.0 ! ! R6 R(3,4) 1.101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.544 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9271 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8924 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8942 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8967 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0956 -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) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0959 -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) 1.0889 -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) 1.0985 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0993 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.1675 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.9931 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.8383 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.8083 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.0294 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.1357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6653 -DE/DX = 0.0 ! ! A8 A(2,3,5) 116.7455 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.747 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.3501 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 103.0582 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 112.9429 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8615 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.139 -DE/DX = 0.0 ! ! A15 A(3,5,8) 113.2531 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0244 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3207 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.0227 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.2152 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1086 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.2517 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3431 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8208 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0646 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.904 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.3499 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6109 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5615 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6024 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6093 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8184 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9622 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8557 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4262 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9653 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6362 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5015 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2873 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2093 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6377 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8595 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5025 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9577 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9679 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0742 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6022 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1752 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2226 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0445 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.062 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8935 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5486 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7813 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6699 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2933 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.0155 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.4114 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3021 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6317 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8735 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.5638 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -178.5252 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) 179.8626 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) 1.9013 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 127.8295 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -114.6114 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 7.0312 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -52.5896 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.9695 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -173.3879 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 159.9999 -DE/DX = -0.0005 ! ! D12 D(1,2,3,5) 42.049 -DE/DX = -0.0002 ! ! D13 D(1,2,3,9) -89.0743 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) -22.0088 -DE/DX = -0.0002 ! ! D15 D(34,2,3,5) -139.9598 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 88.917 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 46.1308 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 165.6325 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -74.5684 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -71.4469 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 48.0547 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 167.8539 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) 176.2272 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -64.2711 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 55.5281 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 71.4328 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -49.2648 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -167.8357 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -175.969 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 63.3334 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -55.2375 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -61.6396 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 177.6629 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 59.0919 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.2124 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.6996 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.5657 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.2281 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.8599 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.1251 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.4087 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.4967 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.2381 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.9433 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.0229 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.1901 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.2198 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.1402 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.6468 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.8818 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.0386 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.2516 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.982 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.5017 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.4236 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.0928 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.6169 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.8995 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4561 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.739 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0531 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7519 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5013 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6578 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0016 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8425 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0652 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9324 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7423 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1249 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0211 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.92 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8882 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0529 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0324 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9178 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9735 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0234 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.044 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8866 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9062 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01186395 RMS(Int)= 0.00513811 Iteration 2 RMS(Cart)= 0.00010857 RMS(Int)= 0.00513794 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00513794 Iteration 1 RMS(Cart)= 0.00725670 RMS(Int)= 0.00313481 Iteration 2 RMS(Cart)= 0.00443504 RMS(Int)= 0.00348776 Iteration 3 RMS(Cart)= 0.00270907 RMS(Int)= 0.00398588 Iteration 4 RMS(Cart)= 0.00165423 RMS(Int)= 0.00436051 Iteration 5 RMS(Cart)= 0.00100990 RMS(Int)= 0.00460876 Iteration 6 RMS(Cart)= 0.00061646 RMS(Int)= 0.00476635 Iteration 7 RMS(Cart)= 0.00037627 RMS(Int)= 0.00486455 Iteration 8 RMS(Cart)= 0.00022965 RMS(Int)= 0.00492519 Iteration 9 RMS(Cart)= 0.00014016 RMS(Int)= 0.00496245 Iteration 10 RMS(Cart)= 0.00008554 RMS(Int)= 0.00498528 Iteration 11 RMS(Cart)= 0.00005221 RMS(Int)= 0.00499925 Iteration 12 RMS(Cart)= 0.00003186 RMS(Int)= 0.00500779 Iteration 13 RMS(Cart)= 0.00001944 RMS(Int)= 0.00501300 Iteration 14 RMS(Cart)= 0.00001187 RMS(Int)= 0.00501619 Iteration 15 RMS(Cart)= 0.00000724 RMS(Int)= 0.00501813 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.00501932 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00502004 Iteration 18 RMS(Cart)= 0.00000165 RMS(Int)= 0.00502048 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00502075 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.00502092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106478 0.266193 -0.014945 2 6 0 1.215863 0.877706 0.430553 3 6 0 2.073035 0.644425 1.656791 4 1 0 3.012007 1.188146 1.469603 5 6 0 2.428270 -0.817745 2.003108 6 1 0 2.769264 -1.358503 1.111806 7 1 0 3.234071 -0.844607 2.744787 8 1 0 1.587716 -1.378706 2.422768 9 14 0 1.364716 1.624609 3.157120 10 6 0 -0.241124 0.846371 3.786940 11 1 0 -0.632350 1.399928 4.648943 12 1 0 -1.007708 0.868227 3.004453 13 1 0 -0.111098 -0.197507 4.094650 14 6 0 1.030026 3.412194 2.627333 15 1 0 0.642463 4.001433 3.466665 16 1 0 1.938510 3.910439 2.268088 17 1 0 0.290334 3.447562 1.819417 18 6 0 2.665788 1.620689 4.537155 19 6 0 3.892960 2.290612 4.364789 20 6 0 4.871081 2.293577 5.359498 21 6 0 4.644146 1.621919 6.562731 22 6 0 3.437025 0.950941 6.760411 23 6 0 2.463821 0.952380 5.758358 24 1 0 1.530280 0.423695 5.936893 25 1 0 3.251890 0.426766 7.694886 26 1 0 5.403368 1.623044 7.340746 27 1 0 5.808359 2.820550 5.198022 28 1 0 4.093081 2.825455 3.437611 29 6 0 -0.650363 -0.904515 0.551222 30 1 0 -1.714372 -0.653705 0.660042 31 1 0 -0.604866 -1.768622 -0.126855 32 1 0 -0.285164 -1.225508 1.527444 33 1 0 -0.323036 0.665624 -0.935153 34 1 0 1.530115 1.743579 -0.154420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342815 0.000000 3 C 2.608660 1.514207 0.000000 4 H 3.390573 2.098126 1.101063 0.000000 5 C 3.261622 2.611018 1.544043 2.156148 0.000000 6 H 3.316570 2.806740 2.189398 2.583092 1.096866 7 H 4.316461 3.520682 2.179210 2.409874 1.095502 8 H 3.292750 3.032918 2.217051 3.086399 1.094223 9 Si 3.672936 2.830934 1.927035 2.398288 2.903099 10 C 3.861576 3.659116 3.151770 4.008706 3.616215 11 H 4.856241 4.635021 4.104006 4.840908 4.613666 12 H 3.274236 3.401370 3.370053 4.314652 3.956152 13 H 4.141393 4.042588 3.379712 4.308677 3.347781 14 C 4.210927 3.359168 3.112935 3.196088 4.498570 15 H 5.134288 4.393681 4.073289 4.185400 5.343742 16 H 4.674303 3.618870 3.325451 3.033291 4.760861 17 H 3.676928 3.064263 3.325966 3.554552 4.774658 18 C 5.395030 4.417973 3.098539 3.117184 3.524737 19 C 6.133334 4.964007 3.654492 3.220808 4.169501 20 C 7.463000 6.297603 4.925322 4.450776 5.187774 21 C 8.105199 7.064742 5.624442 5.365816 5.626031 22 C 7.580691 6.708653 5.291631 5.313149 5.174724 23 C 6.273671 5.472520 4.131634 4.330070 4.151687 24 H 6.121797 5.533964 4.320020 4.768288 4.221637 25 H 8.328320 7.557731 6.155946 6.276256 5.884174 26 H 9.165385 8.114278 6.660042 6.354373 6.580201 27 H 8.137027 6.898871 5.588245 4.938160 5.905054 28 H 5.861994 4.595053 3.465371 2.778948 4.254680 29 C 1.504630 2.583345 3.322409 4.316899 3.404921 30 H 2.148794 3.314237 4.125907 5.136777 4.358006 31 H 2.158473 3.260185 4.021858 4.936895 3.826332 32 H 2.181174 2.807091 3.012389 4.086614 2.784825 33 H 1.091243 2.068416 3.529842 4.144683 4.289924 34 H 2.056420 1.091185 2.187095 2.267590 3.467274 6 7 8 9 10 6 H 0.000000 7 H 1.773911 0.000000 8 H 1.764960 1.760524 0.000000 9 Si 3.880080 3.124346 3.099823 0.000000 10 C 4.591323 4.002809 3.186941 1.892366 0.000000 11 H 5.629498 4.859317 4.195874 2.502856 1.096600 12 H 4.775558 4.581912 3.481851 2.494757 1.095634 13 H 4.306014 3.664837 2.660149 2.525291 1.096027 14 C 5.299181 4.794994 4.827587 1.894242 3.089330 15 H 6.228768 5.542711 5.561395 2.503349 3.292068 16 H 5.457920 4.951382 5.303021 2.518856 4.055395 17 H 5.453813 5.286267 5.033895 2.503379 3.304511 18 C 4.540848 3.100519 3.824820 1.896655 3.100408 19 C 5.016037 3.590006 4.748630 2.879938 4.417057 20 C 5.983160 4.400536 5.735027 4.194351 5.540937 21 C 6.489274 4.759071 5.956913 4.727880 5.672068 22 C 6.138906 4.403456 5.259501 4.210938 4.730883 23 C 5.198453 3.592222 4.162653 2.902820 3.348799 24 H 5.290819 3.834192 3.949813 3.032613 2.817592 25 H 6.837913 5.110792 5.815878 5.058417 5.258257 26 H 7.391064 5.649602 6.910588 5.814933 6.715136 27 H 6.587696 5.106731 6.568837 5.034036 6.518035 28 H 4.966625 3.832396 4.998173 2.994109 4.777462 29 C 3.494883 4.461406 2.955764 4.153037 3.701750 30 H 4.561121 5.373053 3.812691 4.572406 3.768048 31 H 3.617628 4.882373 3.385265 5.116420 4.721048 32 H 3.085445 3.743264 2.081526 3.674386 3.065933 33 H 4.224861 5.336269 4.371029 4.529333 4.726262 34 H 3.572357 4.243534 4.048936 3.317802 4.413229 11 12 13 14 15 11 H 0.000000 12 H 1.768601 0.000000 13 H 1.769391 1.768680 0.000000 14 C 3.301456 3.281211 4.060188 0.000000 15 H 3.129018 3.571230 4.311997 1.096305 0.000000 16 H 4.310505 4.298544 4.940895 1.096653 1.767655 17 H 3.612530 3.121248 4.315596 1.095958 1.773188 18 C 3.307408 4.050919 3.348544 3.087496 3.302685 19 C 4.620875 5.281120 4.721884 3.531726 3.781436 20 C 5.620609 6.491380 5.712044 4.844557 4.937691 21 C 5.617230 6.721074 5.658099 5.635096 5.591169 22 C 4.606485 5.819770 4.584146 5.379010 5.288085 23 C 3.319243 4.431996 3.274198 4.231994 4.226810 24 H 2.699780 3.903613 2.544381 4.487156 4.437392 25 H 5.031117 6.351317 4.965995 6.287254 6.120883 26 H 6.612524 7.776573 6.652885 6.674087 6.582663 27 H 6.618337 7.421730 6.735434 5.458109 5.574815 28 H 5.082239 5.480549 5.219687 3.222285 3.645618 29 C 4.701287 3.047729 3.653293 5.076212 5.851456 30 H 4.615140 2.883039 3.817740 5.285215 5.924704 31 H 5.731380 4.113435 4.531370 6.090918 6.911060 32 H 4.093557 2.662208 2.770854 4.944468 5.651724 33 H 5.640657 4.003788 5.107723 4.697418 5.606766 34 H 5.278887 4.145511 4.951363 3.282151 4.358679 16 17 18 19 20 16 H 0.000000 17 H 1.769758 0.000000 18 C 3.304626 4.045535 0.000000 19 C 3.292396 4.560304 1.408707 0.000000 20 C 4.557524 5.903143 2.447926 1.395054 0.000000 21 C 5.567921 6.692360 2.831406 2.417101 1.396565 22 C 5.584366 6.367748 2.446679 2.782373 2.412829 23 C 4.605220 5.144438 1.406686 2.403193 2.784385 24 H 5.077811 5.256886 2.163663 3.396931 3.871794 25 H 6.581116 7.239971 3.426403 3.869682 3.400117 26 H 6.555096 7.743195 3.918478 3.403425 2.158307 27 H 4.974747 6.500517 3.428143 2.154963 1.087321 28 H 2.680886 4.179289 2.167400 1.088929 2.140520 29 C 5.730067 4.629666 5.767250 6.737500 7.989596 30 H 6.063066 4.709925 6.276200 7.337324 8.610433 31 H 6.667551 5.638966 6.628544 7.542061 8.751429 32 H 5.645461 4.717418 5.085992 6.153889 7.324988 33 H 5.089614 3.962709 6.308041 6.964524 8.321761 34 H 3.275761 2.887325 4.828637 5.128892 6.470536 21 22 23 24 25 21 C 0.000000 22 C 1.395145 0.000000 23 C 2.418494 1.396868 0.000000 24 H 3.394639 2.142860 1.087603 0.000000 25 H 2.156048 1.087326 2.155798 2.460588 0.000000 26 H 1.087073 2.157548 3.405096 4.290694 2.487037 27 H 2.157438 3.399959 3.871688 4.959113 4.301170 28 H 3.393899 3.871074 3.398348 4.310779 4.958398 29 C 8.399579 7.661820 6.345113 5.960268 8.248141 30 H 8.969446 8.144096 6.784514 6.287584 8.678722 31 H 9.154149 8.436074 7.173313 6.792211 8.992993 32 H 7.600003 6.780529 5.495520 5.045686 7.299185 33 H 9.044648 8.569783 7.256162 7.121680 9.344236 34 H 7.404870 7.216611 6.038108 6.232671 8.143103 26 27 28 29 30 26 H 0.000000 27 H 2.487832 0.000000 28 H 4.289185 2.457895 0.000000 29 C 9.441073 8.785440 6.689109 0.000000 30 H 10.023853 9.447497 7.317511 1.098573 0.000000 31 H 10.166973 9.515475 7.475404 1.099336 1.758764 32 H 8.617896 8.183810 6.263232 1.090604 1.766913 33 H 10.109346 8.936081 6.579364 2.186731 2.494212 34 H 8.437662 6.936272 4.543340 3.502116 4.115461 31 32 33 34 31 H 0.000000 32 H 1.770279 0.000000 33 H 2.580374 3.105189 0.000000 34 H 4.110287 3.865150 2.281600 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960268 0.3249412 0.3209227 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.9672386839 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007425 -0.008672 -0.004402 Rot= 1.000000 0.000273 0.000331 -0.000080 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) = -796.936089523 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 0.000385168 -0.000894364 -0.000710002 2 6 -0.001845673 0.001580919 0.001709059 3 6 -0.001845149 0.003151589 0.001432105 4 1 0.001813467 -0.003740672 -0.001209935 5 6 0.001198059 0.001235785 -0.001187577 6 1 0.000071857 -0.000111455 0.000037050 7 1 0.000009601 -0.000026788 -0.000042031 8 1 -0.000327036 0.000350523 -0.000223862 9 14 -0.001092144 -0.000653455 0.000549571 10 6 -0.000170082 0.000311002 0.000329740 11 1 -0.000063051 -0.000040802 0.000056766 12 1 0.000056790 0.000074595 0.000144853 13 1 0.000024763 0.000008404 0.000009120 14 6 0.000067852 0.000011024 -0.000092871 15 1 0.000060744 -0.000040679 0.000033019 16 1 0.000001507 0.000064186 0.000002325 17 1 0.000044501 -0.000039509 0.000051077 18 6 0.000046490 0.000033709 -0.000035830 19 6 0.000009425 -0.000028074 0.000050114 20 6 0.000021249 -0.000005994 -0.000001625 21 6 0.000005104 -0.000004158 -0.000006135 22 6 -0.000015122 -0.000006559 -0.000015537 23 6 -0.000007739 -0.000025212 0.000017652 24 1 -0.000002220 0.000002681 0.000003657 25 1 -0.000006495 -0.000005057 0.000001410 26 1 -0.000006497 -0.000006292 0.000001572 27 1 -0.000002221 -0.000007629 0.000007810 28 1 0.000021600 0.000021214 0.000008423 29 6 0.000475334 -0.000299230 -0.000369201 30 1 0.000050891 0.000003376 -0.000012213 31 1 -0.000039200 -0.000023221 0.000038154 32 1 0.000222982 -0.000099573 0.000065660 33 1 0.000035517 -0.000029290 -0.000013204 34 1 0.000799728 -0.000760997 -0.000629113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740672 RMS 0.000723976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704853 RMS 0.000446183 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 --- 0.00101 0.00107 0.00111 0.00157 0.00175 Eigenvalues --- 0.00279 0.01062 0.01299 0.01866 0.01994 Eigenvalues --- 0.02072 0.02138 0.02146 0.02254 0.02341 Eigenvalues --- 0.02372 0.02472 0.02537 0.02900 0.03047 Eigenvalues --- 0.03254 0.03428 0.03827 0.04288 0.04739 Eigenvalues --- 0.05081 0.05122 0.05333 0.05407 0.05543 Eigenvalues --- 0.06931 0.06973 0.08428 0.09795 0.11758 Eigenvalues --- 0.11951 0.13106 0.13510 0.13806 0.14142 Eigenvalues --- 0.14673 0.14992 0.15150 0.15467 0.15502 Eigenvalues --- 0.15961 0.15990 0.15996 0.16027 0.16111 Eigenvalues --- 0.16159 0.16353 0.16537 0.16665 0.17305 Eigenvalues --- 0.17951 0.18598 0.19336 0.19801 0.20004 Eigenvalues --- 0.20369 0.21936 0.22016 0.23284 0.28043 Eigenvalues --- 0.28796 0.32631 0.33586 0.33783 0.33836 Eigenvalues --- 0.33948 0.34019 0.34068 0.34086 0.34115 Eigenvalues --- 0.34241 0.34343 0.34450 0.34529 0.34702 Eigenvalues --- 0.34806 0.34973 0.35120 0.35129 0.35144 Eigenvalues --- 0.35159 0.35178 0.41182 0.41402 0.42764 Eigenvalues --- 0.44441 0.45683 0.45947 0.46679 0.61420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.47400253D-04 EMin= 1.00967728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02550101 RMS(Int)= 0.00035498 Iteration 2 RMS(Cart)= 0.00050240 RMS(Int)= 0.00005566 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005566 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000428 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000468 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000495 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53755 0.00002 0.00000 -0.00014 -0.00014 2.53741 R2 2.84334 -0.00011 0.00000 -0.00049 -0.00049 2.84285 R3 2.06215 -0.00002 0.00000 -0.00009 -0.00009 2.06205 R4 2.86144 -0.00021 0.00000 0.00182 0.00182 2.86326 R5 2.06204 -0.00004 0.00000 -0.00009 -0.00009 2.06195 R6 2.08071 -0.00010 0.00000 -0.00021 -0.00021 2.08050 R7 2.91782 -0.00147 0.00000 -0.00007 -0.00007 2.91775 R8 3.64157 0.00105 0.00000 0.00009 0.00009 3.64166 R9 2.07278 0.00005 0.00000 -0.00001 -0.00001 2.07276 R10 2.07020 -0.00002 0.00000 -0.00001 -0.00001 2.07019 R11 2.06778 -0.00001 0.00000 -0.00014 -0.00014 2.06764 R12 3.57605 0.00016 0.00000 0.00051 0.00051 3.57657 R13 3.57960 -0.00003 0.00000 -0.00022 -0.00022 3.57938 R14 3.58416 0.00006 0.00000 0.00088 0.00088 3.58504 R15 2.07227 0.00005 0.00000 0.00021 0.00021 2.07248 R16 2.07045 -0.00014 0.00000 -0.00044 -0.00044 2.07001 R17 2.07119 0.00000 0.00000 0.00005 0.00005 2.07124 R18 2.07172 -0.00002 0.00000 -0.00002 -0.00002 2.07169 R19 2.07237 0.00003 0.00000 -0.00001 -0.00001 2.07236 R20 2.07106 -0.00007 0.00000 0.00003 0.00003 2.07109 R21 2.66207 0.00004 0.00000 -0.00001 -0.00001 2.66206 R22 2.65825 0.00002 0.00000 0.00009 0.00009 2.65834 R23 2.63627 0.00000 0.00000 0.00005 0.00005 2.63632 R24 2.05778 0.00001 0.00000 0.00004 0.00004 2.05782 R25 2.63912 -0.00001 0.00000 -0.00003 -0.00003 2.63910 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63644 0.00000 0.00000 -0.00003 -0.00003 2.63641 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63970 -0.00002 0.00000 -0.00001 -0.00001 2.63969 R30 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R31 2.05527 0.00000 0.00000 -0.00003 -0.00003 2.05524 R32 2.07600 -0.00005 0.00000 -0.00015 -0.00015 2.07585 R33 2.07744 -0.00001 0.00000 -0.00009 -0.00009 2.07736 R34 2.06094 0.00017 0.00000 0.00013 0.00013 2.06107 A1 2.27190 -0.00071 0.00000 -0.00376 -0.00378 2.26812 A2 2.02445 0.00035 0.00000 0.00181 0.00179 2.02624 A3 1.98682 0.00035 0.00000 0.00189 0.00187 1.98869 A4 2.29989 -0.00078 0.00000 -0.00511 -0.00523 2.29466 A5 2.00583 0.00056 0.00000 0.00271 0.00259 2.00842 A6 1.97508 0.00030 0.00000 0.00424 0.00412 1.97920 A7 1.84315 0.00051 0.00000 0.00253 0.00198 1.84513 A8 2.04628 -0.00128 0.00000 -0.01452 -0.01471 2.03157 A9 1.92204 0.00114 0.00000 0.01918 0.01917 1.94120 A10 1.88553 -0.00150 0.00000 -0.02639 -0.02648 1.85905 A11 1.76669 0.00116 0.00000 0.01674 0.01670 1.78339 A12 1.97318 0.00023 0.00000 0.00484 0.00497 1.97815 A13 1.93492 0.00028 0.00000 -0.00084 -0.00085 1.93407 A14 1.92229 0.00016 0.00000 0.00233 0.00233 1.92462 A15 1.97661 -0.00077 0.00000 -0.00192 -0.00192 1.97469 A16 1.88534 -0.00012 0.00000 0.00005 0.00005 1.88539 A17 1.87310 0.00016 0.00000 -0.00101 -0.00101 1.87208 A18 1.86796 0.00031 0.00000 0.00146 0.00146 1.86942 A19 1.94106 0.00074 0.00000 0.01316 0.01317 1.95423 A20 1.90414 -0.00024 0.00000 -0.00475 -0.00477 1.89936 A21 1.88946 -0.00030 0.00000 -0.00495 -0.00495 1.88452 A22 1.90842 -0.00019 0.00000 -0.00037 -0.00037 1.90805 A23 1.91676 -0.00023 0.00000 -0.00414 -0.00413 1.91263 A24 1.90356 0.00021 0.00000 0.00084 0.00082 1.90438 A25 1.93560 0.00010 0.00000 -0.00377 -0.00377 1.93184 A26 1.92605 0.00003 0.00000 0.00427 0.00427 1.93032 A27 1.96541 -0.00005 0.00000 -0.00007 -0.00008 1.96534 A28 1.87729 -0.00007 0.00000 -0.00081 -0.00080 1.87648 A29 1.87802 -0.00004 0.00000 -0.00029 -0.00030 1.87772 A30 1.87812 0.00003 0.00000 0.00065 0.00064 1.87876 A31 1.93430 -0.00009 0.00000 0.00123 0.00123 1.93553 A32 1.95411 0.00010 0.00000 -0.00066 -0.00066 1.95345 A33 1.93465 -0.00005 0.00000 -0.00093 -0.00093 1.93373 A34 1.87493 -0.00002 0.00000 0.00002 0.00002 1.87494 A35 1.88435 0.00007 0.00000 0.00049 0.00049 1.88484 A36 1.87860 0.00000 0.00000 -0.00012 -0.00012 1.87849 A37 2.10316 0.00010 0.00000 0.00048 0.00048 2.10364 A38 2.13431 -0.00007 0.00000 -0.00024 -0.00024 2.13407 A39 2.04568 -0.00003 0.00000 -0.00025 -0.00025 2.04543 A40 2.12298 0.00001 0.00000 0.00015 0.00015 2.12313 A41 2.09192 0.00002 0.00000 -0.00001 -0.00001 2.09191 A42 2.06828 -0.00003 0.00000 -0.00014 -0.00014 2.06814 A43 2.09366 -0.00001 0.00000 0.00002 0.00002 2.09368 A44 2.09385 0.00001 0.00000 -0.00004 -0.00004 2.09381 A45 2.09568 0.00000 0.00000 0.00002 0.00002 2.09570 A46 2.08745 0.00000 0.00000 -0.00008 -0.00008 2.08737 A47 2.09744 0.00000 0.00000 0.00010 0.00010 2.09754 A48 2.09830 0.00000 0.00000 -0.00002 -0.00002 2.09828 A49 2.09517 0.00001 0.00000 0.00002 0.00002 2.09519 A50 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09548 A51 2.09253 -0.00001 0.00000 -0.00001 -0.00001 2.09252 A52 2.12143 0.00001 0.00000 0.00015 0.00015 2.12158 A53 2.09058 0.00000 0.00000 0.00009 0.00009 2.09067 A54 2.07117 -0.00001 0.00000 -0.00024 -0.00024 2.07093 A55 1.92497 0.00002 0.00000 0.00194 0.00194 1.92691 A56 1.93764 0.00009 0.00000 -0.00087 -0.00087 1.93677 A57 1.97947 -0.00014 0.00000 -0.00150 -0.00150 1.97796 A58 1.85525 -0.00003 0.00000 0.00018 0.00018 1.85543 A59 1.87848 0.00010 0.00000 0.00060 0.00060 1.87909 A60 1.88274 -0.00005 0.00000 -0.00025 -0.00025 1.88249 D1 -0.03216 0.00000 0.00000 0.00282 0.00280 -0.02936 D2 -3.09307 -0.00129 0.00000 -0.02837 -0.02835 -3.12142 D3 3.11667 0.00035 0.00000 0.01437 0.01435 3.13103 D4 0.05576 -0.00094 0.00000 -0.01682 -0.01680 0.03896 D5 2.23114 0.00012 0.00000 0.00877 0.00877 2.23991 D6 -2.00030 0.00016 0.00000 0.00967 0.00967 -1.99064 D7 0.12284 0.00006 0.00000 0.00761 0.00762 0.13045 D8 -0.91757 -0.00022 0.00000 -0.00258 -0.00258 -0.92015 D9 1.13417 -0.00019 0.00000 -0.00168 -0.00168 1.13249 D10 -3.02587 -0.00028 0.00000 -0.00373 -0.00373 -3.02961 D11 2.87979 -0.00270 0.00000 0.00000 0.00000 2.87979 D12 0.77925 -0.00037 0.00000 0.04111 0.04111 0.82036 D13 -1.50943 -0.00065 0.00000 0.02837 0.02846 -1.48097 D14 -0.34138 -0.00142 0.00000 0.03072 0.03070 -0.31069 D15 -2.44193 0.00091 0.00000 0.07182 0.07181 -2.37011 D16 1.55258 0.00063 0.00000 0.05909 0.05916 1.61174 D17 0.81611 -0.00071 0.00000 0.00780 0.00794 0.82404 D18 2.90176 -0.00058 0.00000 0.00883 0.00896 2.91073 D19 -1.29048 -0.00059 0.00000 0.01105 0.01119 -1.27929 D20 -1.26198 0.00061 0.00000 0.03438 0.03424 -1.22775 D21 0.82367 0.00074 0.00000 0.03541 0.03526 0.85894 D22 2.91462 0.00074 0.00000 0.03763 0.03749 2.95211 D23 3.08104 -0.00003 0.00000 0.02713 0.02714 3.10818 D24 -1.11649 0.00010 0.00000 0.02816 0.02817 -1.08832 D25 0.97446 0.00009 0.00000 0.03038 0.03039 1.00485 D26 1.25483 -0.00068 0.00000 -0.00676 -0.00676 1.24807 D27 -0.85165 -0.00076 0.00000 -0.01151 -0.01150 -0.86315 D28 -2.92110 -0.00070 0.00000 -0.00699 -0.00700 -2.92811 D29 -3.08415 0.00085 0.00000 0.01081 0.01086 -3.07330 D30 1.09256 0.00077 0.00000 0.00607 0.00612 1.09867 D31 -0.97690 0.00083 0.00000 0.01058 0.01061 -0.96629 D32 -1.07168 -0.00014 0.00000 -0.00844 -0.00848 -1.08017 D33 3.10502 -0.00022 0.00000 -0.01319 -0.01322 3.09180 D34 1.03557 -0.00016 0.00000 -0.00868 -0.00873 1.02684 D35 3.12812 -0.00006 0.00000 -0.01959 -0.01959 3.10852 D36 -1.07658 -0.00007 0.00000 -0.02025 -0.02026 -1.09684 D37 1.02247 -0.00004 0.00000 -0.01649 -0.01650 1.00597 D38 -1.05111 -0.00001 0.00000 -0.01738 -0.01737 -1.06848 D39 1.02738 -0.00002 0.00000 -0.01804 -0.01803 1.00935 D40 3.12643 0.00000 0.00000 -0.01428 -0.01427 3.11216 D41 1.03700 -0.00001 0.00000 -0.01910 -0.01910 1.01790 D42 3.11549 -0.00001 0.00000 -0.01976 -0.01976 3.09573 D43 -1.06864 0.00001 0.00000 -0.01600 -0.01600 -1.08464 D44 -3.12357 0.00035 0.00000 0.00178 0.00178 -3.12179 D45 -1.03047 0.00033 0.00000 0.00220 0.00219 -1.02828 D46 1.06755 0.00036 0.00000 0.00097 0.00096 1.06851 D47 1.03328 -0.00029 0.00000 -0.01120 -0.01120 1.02208 D48 3.12637 -0.00031 0.00000 -0.01079 -0.01078 3.11559 D49 -1.05880 -0.00028 0.00000 -0.01202 -0.01201 -1.07081 D50 -1.06295 -0.00003 0.00000 -0.00644 -0.00644 -1.06939 D51 1.03015 -0.00005 0.00000 -0.00602 -0.00602 1.02413 D52 3.12816 -0.00002 0.00000 -0.00725 -0.00725 3.12091 D53 1.15220 -0.00032 0.00000 -0.01278 -0.01279 1.13941 D54 -1.98034 -0.00030 0.00000 -0.01134 -0.01134 -1.99168 D55 -3.00870 0.00026 0.00000 -0.00227 -0.00227 -3.01097 D56 0.14195 0.00028 0.00000 -0.00083 -0.00083 0.14113 D57 -0.91762 0.00003 0.00000 -0.00472 -0.00472 -0.92234 D58 2.23303 0.00004 0.00000 -0.00328 -0.00327 2.22976 D59 -3.13203 0.00002 0.00000 0.00151 0.00151 -3.13052 D60 0.01299 0.00002 0.00000 0.00126 0.00126 0.01425 D61 0.00095 0.00001 0.00000 0.00013 0.00013 0.00108 D62 -3.13722 0.00000 0.00000 -0.00011 -0.00011 -3.13733 D63 3.13284 -0.00002 0.00000 -0.00147 -0.00147 3.13136 D64 -0.01153 -0.00002 0.00000 -0.00117 -0.00117 -0.01270 D65 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D66 3.13884 0.00000 0.00000 0.00023 0.00023 3.13907 D67 -0.00113 0.00000 0.00000 -0.00008 -0.00008 -0.00121 D68 -3.14043 0.00000 0.00000 -0.00033 -0.00033 -3.14076 D69 3.13709 0.00000 0.00000 0.00016 0.00016 3.13725 D70 -0.00222 0.00000 0.00000 -0.00009 -0.00009 -0.00231 D71 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00027 D72 -3.14018 0.00000 0.00000 -0.00018 -0.00018 -3.14036 D73 3.13961 0.00000 0.00000 0.00022 0.00022 3.13982 D74 -0.00088 0.00000 0.00000 0.00007 0.00007 -0.00081 D75 0.00065 0.00000 0.00000 0.00008 0.00008 0.00074 D76 -3.14007 0.00000 0.00000 0.00002 0.00002 -3.14005 D77 3.14114 0.00000 0.00000 0.00023 0.00023 3.14137 D78 0.00041 0.00000 0.00000 0.00017 0.00017 0.00058 D79 -0.00082 0.00000 0.00000 -0.00003 -0.00003 -0.00085 D80 -3.13967 0.00000 0.00000 -0.00033 -0.00033 -3.14000 D81 3.13991 0.00000 0.00000 0.00003 0.00003 3.13994 D82 0.00106 0.00000 0.00000 -0.00027 -0.00027 0.00079 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.107109 0.001800 NO RMS Displacement 0.025470 0.001200 NO Predicted change in Energy=-1.782055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114485 0.254044 -0.021408 2 6 0 1.224060 0.872025 0.414355 3 6 0 2.068812 0.661216 1.654395 4 1 0 3.014053 1.193070 1.465314 5 6 0 2.445644 -0.798369 1.988412 6 1 0 2.816296 -1.318977 1.096961 7 1 0 3.234963 -0.822359 2.747697 8 1 0 1.605656 -1.380770 2.378783 9 14 0 1.352158 1.628236 3.159366 10 6 0 -0.251867 0.854102 3.799600 11 1 0 -0.622932 1.400092 4.675373 12 1 0 -1.032063 0.893392 3.031712 13 1 0 -0.126072 -0.194694 4.092067 14 6 0 1.018522 3.417111 2.633694 15 1 0 0.627596 4.004762 3.472563 16 1 0 1.928339 3.916106 2.278915 17 1 0 0.282253 3.453451 1.822677 18 6 0 2.656890 1.618546 4.536551 19 6 0 3.887355 2.281614 4.361246 20 6 0 4.868356 2.278465 5.353148 21 6 0 4.641107 1.607429 6.556650 22 6 0 3.430746 0.943256 6.757369 23 6 0 2.454751 0.950770 5.758070 24 1 0 1.518939 0.427000 5.939079 25 1 0 3.245267 0.419602 7.692077 26 1 0 5.402575 1.603613 7.332460 27 1 0 5.808215 2.800020 5.189135 28 1 0 4.088034 2.815765 3.433764 29 6 0 -0.648996 -0.895941 0.576722 30 1 0 -1.714419 -0.643519 0.665317 31 1 0 -0.594697 -1.783078 -0.070175 32 1 0 -0.293187 -1.181991 1.567247 33 1 0 -0.301376 0.620592 -0.961303 34 1 0 1.565122 1.702063 -0.206370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342739 0.000000 3 C 2.606434 1.515172 0.000000 4 H 3.391107 2.100395 1.100954 0.000000 5 C 3.252884 2.600027 1.544008 2.136013 0.000000 6 H 3.320381 2.793144 2.188751 2.546600 1.096860 7 H 4.308593 3.515559 2.180874 2.399012 1.095497 8 H 3.264526 3.013251 2.215617 3.072891 1.094148 9 Si 3.679342 2.850149 1.927085 2.412690 2.907792 10 C 3.885149 3.693043 3.166175 4.028650 3.645220 11 H 4.890498 4.674026 4.113117 4.855409 4.633482 12 H 3.323384 3.455591 3.400932 4.349077 4.005618 13 H 4.144865 4.060334 3.390035 4.322742 3.376908 14 C 4.227510 3.383071 3.107585 3.208366 4.497036 15 H 5.151602 4.418421 4.069660 4.198789 5.345846 16 H 4.689590 3.638547 3.317238 3.042310 4.751660 17 H 3.696620 3.087740 3.319140 3.563673 4.773438 18 C 5.394505 4.427505 3.093403 3.121072 3.518397 19 C 6.128070 4.965685 3.641405 3.214654 4.146706 20 C 7.455429 6.296875 4.912607 4.442046 5.163128 21 C 8.098938 7.067164 5.616415 5.361035 5.610411 22 C 7.577891 6.716277 5.289117 5.314310 5.171715 23 C 6.274125 5.484167 4.131941 4.335814 4.155705 24 H 6.126158 5.550458 4.326169 4.778786 4.238877 25 H 8.326287 7.566717 6.155975 6.278876 5.886819 26 H 9.157762 8.115133 6.651504 6.347990 6.562911 27 H 8.127135 6.894213 5.572433 4.925086 5.873663 28 H 5.855743 4.593180 3.447534 2.767918 4.224743 29 C 1.504370 2.580776 3.312491 4.309465 3.402820 30 H 2.149907 3.315798 4.122311 5.135319 4.368144 31 H 2.157588 3.254569 4.005371 4.923237 3.801461 32 H 2.179958 2.801817 2.997340 4.072977 2.797453 33 H 1.091192 2.069447 3.530060 4.148286 4.273218 34 H 2.057989 1.091139 2.190778 2.270022 3.441591 6 7 8 9 10 6 H 0.000000 7 H 1.773934 0.000000 8 H 1.764238 1.761409 0.000000 9 Si 3.883719 3.117665 3.118924 0.000000 10 C 4.630352 4.009365 3.234775 1.892638 0.000000 11 H 5.659211 4.851657 4.239591 2.500262 1.096710 12 H 4.842283 4.607817 3.543401 2.498160 1.095400 13 H 4.346516 3.673942 2.709428 2.525503 1.096054 14 C 5.293776 4.785259 4.840389 1.894127 3.089052 15 H 6.227045 5.533975 5.581837 2.504188 3.287410 16 H 5.439814 4.937618 5.307636 2.518239 4.054831 17 H 5.451983 5.277946 5.042851 2.502568 3.309097 18 C 4.526061 3.080939 3.841478 1.897119 3.096505 19 C 4.976643 3.558623 4.748617 2.880737 4.414340 20 C 5.938658 4.367087 5.734288 4.195131 5.537058 21 C 6.457707 4.731725 5.966394 4.728547 5.666570 22 C 6.126620 4.385567 5.282430 4.211337 4.724192 23 C 5.196961 3.579812 4.192448 2.903091 3.342265 24 H 5.308265 3.832826 3.993903 3.032753 2.809901 25 H 6.833903 5.097986 5.844720 5.058669 5.250726 26 H 7.356073 5.621737 6.918240 5.815600 6.709365 27 H 6.531738 5.069899 6.560380 5.034828 6.514753 28 H 4.916712 3.799258 4.988596 2.995086 4.776683 29 C 3.529569 4.450133 2.926763 4.128696 3.688807 30 H 4.601080 5.372585 3.808202 4.559062 3.769039 31 H 3.634897 4.850741 3.316746 5.085002 4.695467 32 H 3.147828 3.737733 2.074539 3.624828 3.021718 33 H 4.209307 5.323954 4.335713 4.552959 4.766883 34 H 3.520055 4.229371 4.023495 3.373274 4.479763 11 12 13 14 15 11 H 0.000000 12 H 1.767981 0.000000 13 H 1.769310 1.768927 0.000000 14 C 3.306235 3.276046 4.059812 0.000000 15 H 3.129677 3.553793 4.311291 1.096293 0.000000 16 H 4.310722 4.297382 4.940324 1.096645 1.767650 17 H 3.629534 3.121394 4.315764 1.095975 1.773507 18 C 3.290020 4.049539 3.351162 3.088681 3.308191 19 C 4.606349 5.281619 4.723574 3.536098 3.792759 20 C 5.602246 6.490180 5.714118 4.849037 4.949823 21 C 5.593952 6.717134 5.661078 5.638054 5.600631 22 C 4.579926 5.813749 4.587998 5.379915 5.293432 23 C 3.293366 4.426533 3.278460 4.231704 4.229528 24 H 2.670482 3.895885 2.550298 4.485170 4.436054 25 H 5.002482 6.343425 4.970247 6.287344 6.124531 26 H 6.588495 7.772092 6.655824 6.677357 6.592779 27 H 6.601773 7.421531 6.737035 5.463720 5.588992 28 H 5.073355 5.483846 5.220624 3.228565 3.659214 29 C 4.698019 3.061932 3.622546 5.061044 5.833735 30 H 4.631225 2.903021 3.803538 5.275622 5.913728 31 H 5.714333 4.120253 4.479602 6.079091 6.895222 32 H 4.054175 2.645337 2.716137 4.899962 5.601828 33 H 5.699398 4.068476 5.121716 4.742009 5.654623 34 H 5.358188 4.229006 4.993433 3.362457 4.440261 16 17 18 19 20 16 H 0.000000 17 H 1.769690 0.000000 18 C 3.302497 4.046096 0.000000 19 C 3.293237 4.562269 1.408700 0.000000 20 C 4.558122 5.905689 2.448041 1.395078 0.000000 21 C 5.566697 6.694618 2.831614 2.417120 1.396549 22 C 5.581364 6.369088 2.446815 2.782284 2.412746 23 C 4.601614 5.144947 1.406732 2.403044 2.784282 24 H 5.073290 5.256764 2.163747 3.396843 3.871670 25 H 6.577398 7.241102 3.426514 3.869600 3.400056 26 H 6.554102 7.745793 3.918688 3.403482 2.158354 27 H 4.976793 6.503559 3.428206 2.154959 1.087316 28 H 2.684904 4.181653 2.167405 1.088950 2.140474 29 C 5.718034 4.619182 5.738621 6.708052 7.958157 30 H 6.055045 4.702270 6.261928 7.320940 8.593409 31 H 6.660679 5.636770 6.585271 7.499867 8.703650 32 H 5.606447 4.678002 5.036143 6.105729 7.276629 33 H 5.131380 4.014506 6.322472 6.973808 8.327483 34 H 3.348217 2.971557 4.867672 5.156719 6.492444 21 22 23 24 25 21 C 0.000000 22 C 1.395129 0.000000 23 C 2.418488 1.396862 0.000000 24 H 3.394515 2.142691 1.087585 0.000000 25 H 2.156037 1.087334 2.155792 2.460338 0.000000 26 H 1.087074 2.157523 3.405080 4.290519 2.487003 27 H 2.157433 3.399896 3.871581 4.958985 4.301141 28 H 3.393874 3.871004 3.398267 4.310806 4.958335 29 C 8.367292 7.630684 6.315849 5.933379 8.217311 30 H 8.953618 8.130417 6.771991 6.277992 8.666260 31 H 9.100768 8.381674 7.123307 6.742629 8.935865 32 H 7.551309 6.732142 5.446360 4.998557 7.252538 33 H 9.051055 8.579671 7.270160 7.139069 9.354147 34 H 7.430280 7.249138 6.077040 6.276501 8.176372 26 27 28 29 30 26 H 0.000000 27 H 2.487926 0.000000 28 H 4.289191 2.457763 0.000000 29 C 9.407936 8.753859 6.661750 0.000000 30 H 10.007597 9.429364 7.300644 1.098495 0.000000 31 H 10.111180 9.469024 7.440089 1.099289 1.758783 32 H 8.569655 8.136437 6.217801 1.090671 1.767294 33 H 10.113748 8.938954 6.588044 2.187747 2.498111 34 H 8.459887 6.951317 4.566836 3.502168 4.125164 31 32 33 34 31 H 0.000000 32 H 1.770131 0.000000 33 H 2.580267 3.105308 0.000000 34 H 4.102387 3.862227 2.285459 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1882428 0.3253243 0.3222904 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.9220505131 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005086 0.005422 -0.002628 Rot= 1.000000 -0.000548 -0.000063 -0.000177 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) = -796.936265204 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 0.000879515 -0.000970957 -0.000750183 2 6 -0.001314416 0.001422364 0.001072324 3 6 -0.000215280 0.000827831 0.000279649 4 1 0.000557613 -0.001155472 -0.000587879 5 6 -0.000001976 -0.000012838 -0.000076014 6 1 0.000050520 -0.000009767 0.000024261 7 1 0.000019049 0.000002435 0.000005018 8 1 -0.000098994 0.000038921 -0.000026977 9 14 0.000032174 -0.000016113 0.000002519 10 6 0.000001573 0.000058773 0.000092969 11 1 -0.000007529 -0.000023443 0.000005287 12 1 0.000059922 0.000020285 -0.000049754 13 1 -0.000014169 0.000004658 -0.000007228 14 6 -0.000026308 0.000018207 0.000009355 15 1 -0.000001945 -0.000012657 0.000004456 16 1 -0.000002979 -0.000004836 -0.000002050 17 1 0.000003564 0.000011433 0.000011790 18 6 -0.000015116 -0.000018338 0.000012857 19 6 0.000015280 0.000005736 -0.000000782 20 6 -0.000010067 0.000000578 -0.000007847 21 6 -0.000000762 -0.000012071 0.000007109 22 6 -0.000008155 0.000005825 0.000007452 23 6 0.000006782 0.000001646 -0.000007254 24 1 -0.000001735 -0.000007740 -0.000000495 25 1 -0.000003823 -0.000008934 -0.000003257 26 1 -0.000002966 -0.000000310 -0.000000360 27 1 -0.000002125 0.000003555 0.000011318 28 1 -0.000002382 -0.000004875 0.000009541 29 6 0.000042186 0.000022793 -0.000024526 30 1 -0.000013948 -0.000014835 0.000005438 31 1 0.000012651 0.000014054 -0.000013677 32 1 0.000000211 -0.000098991 0.000020812 33 1 0.000005109 -0.000007608 0.000000849 34 1 0.000058528 -0.000079307 -0.000024722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422364 RMS 0.000313923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190812 RMS 0.000148266 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= -1.76D-04 DEPred=-1.78D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.9154D-01 4.9065D-01 Trust test= 9.86D-01 RLast= 1.64D-01 DXMaxT set to 5.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00107 0.00112 0.00158 0.00174 Eigenvalues --- 0.00278 0.01091 0.01299 0.01835 0.01994 Eigenvalues --- 0.02072 0.02138 0.02146 0.02253 0.02341 Eigenvalues --- 0.02372 0.02468 0.02531 0.02892 0.03038 Eigenvalues --- 0.03264 0.03501 0.03818 0.04281 0.04705 Eigenvalues --- 0.05078 0.05126 0.05343 0.05400 0.05534 Eigenvalues --- 0.06929 0.06985 0.08394 0.09790 0.11756 Eigenvalues --- 0.11931 0.13101 0.13507 0.13809 0.14149 Eigenvalues --- 0.14681 0.14994 0.15158 0.15466 0.15494 Eigenvalues --- 0.15960 0.15990 0.15996 0.16026 0.16111 Eigenvalues --- 0.16175 0.16345 0.16515 0.16649 0.17301 Eigenvalues --- 0.17939 0.18545 0.19336 0.19802 0.20001 Eigenvalues --- 0.20372 0.21936 0.22016 0.23284 0.28020 Eigenvalues --- 0.28720 0.32638 0.33589 0.33784 0.33836 Eigenvalues --- 0.33947 0.34019 0.34069 0.34087 0.34115 Eigenvalues --- 0.34241 0.34343 0.34452 0.34528 0.34701 Eigenvalues --- 0.34807 0.34972 0.35120 0.35129 0.35144 Eigenvalues --- 0.35159 0.35178 0.41179 0.41403 0.42735 Eigenvalues --- 0.44398 0.45683 0.45945 0.46679 0.61408 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.98284473D-06 EMin= 1.01167861D-03 Quartic linear search produced a step of 0.01691. Iteration 1 RMS(Cart)= 0.00526671 RMS(Int)= 0.00001195 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53741 -0.00002 0.00000 0.00002 0.00001 2.53742 R2 2.84285 0.00005 -0.00001 0.00010 0.00009 2.84294 R3 2.06205 -0.00001 0.00000 0.00001 0.00001 2.06207 R4 2.86326 -0.00002 0.00003 -0.00026 -0.00023 2.86303 R5 2.06195 -0.00003 0.00000 -0.00005 -0.00006 2.06190 R6 2.08050 0.00002 0.00000 0.00009 0.00008 2.08058 R7 2.91775 -0.00004 0.00000 -0.00008 -0.00008 2.91767 R8 3.64166 0.00006 0.00000 0.00027 0.00027 3.64193 R9 2.07276 0.00000 0.00000 0.00001 0.00001 2.07278 R10 2.07019 0.00002 0.00000 0.00007 0.00007 2.07026 R11 2.06764 0.00005 0.00000 0.00006 0.00006 2.06770 R12 3.57657 -0.00005 0.00001 -0.00027 -0.00026 3.57631 R13 3.57938 0.00001 0.00000 0.00008 0.00008 3.57946 R14 3.58504 0.00000 0.00001 -0.00005 -0.00003 3.58500 R15 2.07248 0.00000 0.00000 -0.00004 -0.00004 2.07244 R16 2.07001 -0.00001 -0.00001 0.00005 0.00004 2.07005 R17 2.07124 -0.00001 0.00000 -0.00004 -0.00004 2.07120 R18 2.07169 0.00000 0.00000 0.00002 0.00001 2.07171 R19 2.07236 0.00000 0.00000 -0.00004 -0.00004 2.07232 R20 2.07109 -0.00001 0.00000 -0.00001 -0.00001 2.07108 R21 2.66206 0.00001 0.00000 -0.00001 -0.00001 2.66204 R22 2.65834 -0.00001 0.00000 0.00003 0.00004 2.65837 R23 2.63632 -0.00001 0.00000 0.00001 0.00002 2.63633 R24 2.05782 -0.00001 0.00000 -0.00004 -0.00004 2.05778 R25 2.63910 0.00000 0.00000 -0.00004 -0.00004 2.63906 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63641 0.00000 0.00000 0.00003 0.00003 2.63644 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63969 0.00000 0.00000 -0.00002 -0.00002 2.63966 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05524 0.00000 0.00000 0.00001 0.00001 2.05525 R32 2.07585 0.00001 0.00000 0.00012 0.00012 2.07597 R33 2.07736 0.00000 0.00000 -0.00005 -0.00005 2.07730 R34 2.06107 0.00005 0.00000 0.00010 0.00010 2.06117 A1 2.26812 0.00003 -0.00006 0.00093 0.00087 2.26899 A2 2.02624 -0.00001 0.00003 -0.00030 -0.00027 2.02597 A3 1.98869 -0.00002 0.00003 -0.00065 -0.00062 1.98807 A4 2.29466 -0.00005 -0.00009 0.00051 0.00042 2.29508 A5 2.00842 0.00006 0.00004 -0.00020 -0.00016 2.00825 A6 1.97920 0.00001 0.00007 -0.00030 -0.00023 1.97897 A7 1.84513 0.00002 0.00003 0.00008 0.00011 1.84524 A8 2.03157 -0.00027 -0.00025 -0.00003 -0.00028 2.03129 A9 1.94120 0.00030 0.00032 0.00080 0.00112 1.94232 A10 1.85905 -0.00031 -0.00045 0.00089 0.00044 1.85950 A11 1.78339 0.00033 0.00028 -0.00135 -0.00107 1.78232 A12 1.97815 -0.00003 0.00008 -0.00052 -0.00044 1.97772 A13 1.93407 0.00007 -0.00001 0.00044 0.00043 1.93450 A14 1.92462 0.00001 0.00004 0.00015 0.00018 1.92481 A15 1.97469 -0.00014 -0.00003 -0.00095 -0.00098 1.97370 A16 1.88539 -0.00003 0.00000 -0.00020 -0.00020 1.88519 A17 1.87208 0.00004 -0.00002 0.00026 0.00024 1.87233 A18 1.86942 0.00006 0.00002 0.00032 0.00035 1.86977 A19 1.95423 0.00004 0.00022 -0.00001 0.00022 1.95444 A20 1.89936 0.00002 -0.00008 0.00059 0.00050 1.89987 A21 1.88452 -0.00003 -0.00008 -0.00005 -0.00014 1.88438 A22 1.90805 -0.00005 -0.00001 -0.00078 -0.00079 1.90726 A23 1.91263 0.00001 -0.00007 0.00042 0.00035 1.91298 A24 1.90438 0.00001 0.00001 -0.00015 -0.00014 1.90424 A25 1.93184 0.00005 -0.00006 0.00061 0.00055 1.93239 A26 1.93032 -0.00012 0.00007 -0.00145 -0.00138 1.92895 A27 1.96534 0.00003 0.00000 0.00058 0.00057 1.96591 A28 1.87648 0.00004 -0.00001 0.00031 0.00029 1.87678 A29 1.87772 -0.00002 0.00000 0.00015 0.00014 1.87786 A30 1.87876 0.00003 0.00001 -0.00018 -0.00017 1.87859 A31 1.93553 -0.00002 0.00002 -0.00044 -0.00042 1.93510 A32 1.95345 0.00000 -0.00001 0.00043 0.00042 1.95387 A33 1.93373 0.00002 -0.00002 0.00009 0.00007 1.93380 A34 1.87494 0.00001 0.00000 0.00009 0.00009 1.87503 A35 1.88484 0.00000 0.00001 -0.00012 -0.00011 1.88473 A36 1.87849 -0.00001 0.00000 -0.00005 -0.00005 1.87843 A37 2.10364 -0.00001 0.00001 0.00007 0.00007 2.10371 A38 2.13407 0.00001 0.00000 -0.00003 -0.00003 2.13404 A39 2.04543 0.00000 0.00000 -0.00004 -0.00004 2.04539 A40 2.12313 0.00000 0.00000 0.00002 0.00002 2.12315 A41 2.09191 0.00000 0.00000 0.00002 0.00002 2.09193 A42 2.06814 0.00000 0.00000 -0.00004 -0.00004 2.06810 A43 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A44 2.09381 0.00000 0.00000 -0.00003 -0.00003 2.09378 A45 2.09570 0.00000 0.00000 0.00002 0.00002 2.09572 A46 2.08737 0.00000 0.00000 -0.00002 -0.00002 2.08735 A47 2.09754 0.00000 0.00000 0.00001 0.00001 2.09755 A48 2.09828 0.00001 0.00000 0.00001 0.00001 2.09829 A49 2.09519 0.00000 0.00000 0.00000 0.00001 2.09519 A50 2.09548 0.00000 0.00000 0.00001 0.00000 2.09548 A51 2.09252 0.00000 0.00000 -0.00001 -0.00001 2.09251 A52 2.12158 0.00000 0.00000 0.00002 0.00002 2.12160 A53 2.09067 0.00000 0.00000 0.00003 0.00003 2.09070 A54 2.07093 0.00000 0.00000 -0.00005 -0.00005 2.07088 A55 1.92691 0.00003 0.00003 0.00035 0.00038 1.92729 A56 1.93677 -0.00006 -0.00001 -0.00104 -0.00105 1.93572 A57 1.97796 0.00011 -0.00003 0.00121 0.00118 1.97915 A58 1.85543 0.00000 0.00000 -0.00022 -0.00022 1.85522 A59 1.87909 -0.00003 0.00001 -0.00003 -0.00002 1.87907 A60 1.88249 -0.00005 0.00000 -0.00034 -0.00035 1.88214 D1 -0.02936 0.00022 0.00005 -0.00240 -0.00235 -0.03171 D2 -3.12142 -0.00042 -0.00048 -0.00268 -0.00316 -3.12458 D3 3.13103 0.00027 0.00024 -0.00094 -0.00070 3.13033 D4 0.03896 -0.00037 -0.00028 -0.00122 -0.00151 0.03746 D5 2.23991 0.00003 0.00015 -0.00726 -0.00711 2.23279 D6 -1.99064 0.00001 0.00016 -0.00796 -0.00780 -1.99844 D7 0.13045 -0.00002 0.00013 -0.00832 -0.00819 0.12226 D8 -0.92015 -0.00001 -0.00004 -0.00869 -0.00874 -0.92889 D9 1.13249 -0.00004 -0.00003 -0.00939 -0.00942 1.12307 D10 -3.02961 -0.00007 -0.00006 -0.00975 -0.00981 -3.03942 D11 2.87979 -0.00119 0.00000 0.00000 0.00000 2.87979 D12 0.82036 -0.00066 0.00070 -0.00117 -0.00047 0.81989 D13 -1.48097 -0.00067 0.00048 -0.00117 -0.00069 -1.48166 D14 -0.31069 -0.00056 0.00052 0.00028 0.00080 -0.30989 D15 -2.37011 -0.00003 0.00121 -0.00089 0.00033 -2.36979 D16 1.61174 -0.00003 0.00100 -0.00089 0.00011 1.61185 D17 0.82404 -0.00016 0.00013 0.00463 0.00477 0.82881 D18 2.91073 -0.00015 0.00015 0.00476 0.00491 2.91564 D19 -1.27929 -0.00015 0.00019 0.00464 0.00483 -1.27446 D20 -1.22775 0.00020 0.00058 0.00391 0.00448 -1.22327 D21 0.85894 0.00021 0.00060 0.00403 0.00463 0.86356 D22 2.95211 0.00020 0.00063 0.00391 0.00454 2.95665 D23 3.10818 0.00000 0.00046 0.00526 0.00571 3.11389 D24 -1.08832 0.00000 0.00048 0.00538 0.00586 -1.08246 D25 1.00485 0.00000 0.00051 0.00526 0.00578 1.01062 D26 1.24807 -0.00016 -0.00011 0.00202 0.00190 1.24998 D27 -0.86315 -0.00014 -0.00019 0.00261 0.00242 -0.86073 D28 -2.92811 -0.00014 -0.00012 0.00250 0.00238 -2.92572 D29 -3.07330 0.00015 0.00018 0.00174 0.00192 -3.07138 D30 1.09867 0.00017 0.00010 0.00233 0.00243 1.10111 D31 -0.96629 0.00016 0.00018 0.00222 0.00240 -0.96389 D32 -1.08017 -0.00003 -0.00014 0.00179 0.00164 -1.07852 D33 3.09180 -0.00001 -0.00022 0.00238 0.00216 3.09396 D34 1.02684 -0.00002 -0.00015 0.00227 0.00212 1.02896 D35 3.10852 0.00000 -0.00033 0.00092 0.00058 3.10911 D36 -1.09684 0.00000 -0.00034 0.00076 0.00042 -1.09642 D37 1.00597 -0.00003 -0.00028 -0.00010 -0.00038 1.00560 D38 -1.06848 0.00002 -0.00029 0.00112 0.00082 -1.06766 D39 1.00935 0.00002 -0.00030 0.00097 0.00066 1.01001 D40 3.11216 -0.00001 -0.00024 0.00010 -0.00014 3.11202 D41 1.01790 0.00001 -0.00032 0.00071 0.00038 1.01829 D42 3.09573 0.00001 -0.00033 0.00055 0.00022 3.09595 D43 -1.08464 -0.00002 -0.00027 -0.00031 -0.00058 -1.08522 D44 -3.12179 0.00002 0.00003 0.00137 0.00140 -3.12039 D45 -1.02828 0.00002 0.00004 0.00147 0.00151 -1.02677 D46 1.06851 0.00002 0.00002 0.00176 0.00177 1.07028 D47 1.02208 -0.00001 -0.00019 0.00150 0.00131 1.02339 D48 3.11559 -0.00001 -0.00018 0.00160 0.00142 3.11701 D49 -1.07081 -0.00001 -0.00020 0.00189 0.00168 -1.06913 D50 -1.06939 0.00000 -0.00011 0.00156 0.00145 -1.06794 D51 1.02413 0.00000 -0.00010 0.00165 0.00155 1.02568 D52 3.12091 0.00000 -0.00012 0.00194 0.00182 3.12273 D53 1.13941 0.00000 -0.00022 0.00537 0.00515 1.14456 D54 -1.99168 0.00000 -0.00019 0.00527 0.00508 -1.98660 D55 -3.01097 0.00003 -0.00004 0.00558 0.00554 -3.00543 D56 0.14113 0.00003 -0.00001 0.00549 0.00547 0.14660 D57 -0.92234 -0.00002 -0.00008 0.00478 0.00470 -0.91764 D58 2.22976 -0.00002 -0.00006 0.00469 0.00463 2.23439 D59 -3.13052 -0.00001 0.00003 -0.00016 -0.00013 -3.13065 D60 0.01425 0.00000 0.00002 0.00006 0.00009 0.01433 D61 0.00108 0.00000 0.00000 -0.00007 -0.00006 0.00102 D62 -3.13733 0.00000 0.00000 0.00015 0.00015 -3.13718 D63 3.13136 0.00000 -0.00002 0.00007 0.00004 3.13140 D64 -0.01270 0.00000 -0.00002 0.00004 0.00002 -0.01268 D65 -0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00008 D66 3.13907 0.00000 0.00000 -0.00005 -0.00005 3.13902 D67 -0.00121 0.00000 0.00000 0.00014 0.00014 -0.00107 D68 -3.14076 0.00001 -0.00001 0.00025 0.00025 -3.14051 D69 3.13725 0.00000 0.00000 -0.00008 -0.00008 3.13717 D70 -0.00231 0.00000 0.00000 0.00004 0.00004 -0.00227 D71 0.00027 0.00000 0.00000 -0.00012 -0.00012 0.00015 D72 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D73 3.13982 0.00000 0.00000 -0.00023 -0.00023 3.13959 D74 -0.00081 0.00000 0.00000 -0.00012 -0.00012 -0.00093 D75 0.00074 0.00000 0.00000 0.00003 0.00003 0.00077 D76 -3.14005 0.00000 0.00000 -0.00001 -0.00001 -3.14006 D77 3.14137 0.00000 0.00000 -0.00009 -0.00008 3.14129 D78 0.00058 0.00000 0.00000 -0.00012 -0.00012 0.00046 D79 -0.00085 0.00000 0.00000 0.00004 0.00004 -0.00080 D80 -3.14000 0.00000 -0.00001 0.00007 0.00006 -3.13994 D81 3.13994 0.00000 0.00000 0.00008 0.00008 3.14002 D82 0.00079 0.00000 0.00000 0.00010 0.00010 0.00089 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.021999 0.001800 NO RMS Displacement 0.005266 0.001200 NO Predicted change in Energy=-2.031893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115966 0.253949 -0.023106 2 6 0 1.225716 0.870179 0.414711 3 6 0 2.067937 0.658793 1.656227 4 1 0 3.014371 1.189127 1.468601 5 6 0 2.441248 -0.801326 1.991669 6 1 0 2.816922 -1.322163 1.102449 7 1 0 3.225778 -0.826758 2.755906 8 1 0 1.597624 -1.382295 2.376376 9 14 0 1.352354 1.627987 3.160492 10 6 0 -0.252096 0.856184 3.802072 11 1 0 -0.623118 1.403482 4.677021 12 1 0 -1.031435 0.895672 3.033295 13 1 0 -0.127923 -0.192522 4.095465 14 6 0 1.018934 3.416621 2.633716 15 1 0 0.630043 4.004983 3.473043 16 1 0 1.928133 3.914986 2.276541 17 1 0 0.280866 3.452788 1.824337 18 6 0 2.657845 1.619170 4.536943 19 6 0 3.886096 2.286590 4.362684 20 6 0 4.867539 2.284290 5.354162 21 6 0 4.643058 1.609602 6.556118 22 6 0 3.434921 0.941050 6.755794 23 6 0 2.458440 0.947838 5.756982 24 1 0 1.524393 0.420655 5.937239 25 1 0 3.251577 0.414512 7.689300 26 1 0 5.404873 1.606429 7.331585 27 1 0 5.805541 2.809453 5.191023 28 1 0 4.084606 2.823711 3.436475 29 6 0 -0.650015 -0.896292 0.571447 30 1 0 -1.714145 -0.640283 0.665880 31 1 0 -0.601935 -1.779078 -0.081816 32 1 0 -0.291712 -1.191163 1.558537 33 1 0 -0.297552 0.621576 -0.963621 34 1 0 1.569738 1.698900 -0.206088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342746 0.000000 3 C 2.606578 1.515052 0.000000 4 H 3.391239 2.100405 1.100998 0.000000 5 C 3.252670 2.599663 1.543965 2.136346 0.000000 6 H 3.323578 2.794868 2.189026 2.545513 1.096866 7 H 4.308338 3.515828 2.180998 2.401175 1.095533 8 H 3.260387 3.009998 2.214915 3.073018 1.094178 9 Si 3.681295 2.851250 1.927228 2.411927 2.907473 10 C 3.889749 3.695719 3.166412 4.028119 3.644036 11 H 4.894779 4.676525 4.113578 4.855021 4.632777 12 H 3.327150 3.457219 3.399784 4.347750 4.003038 13 H 4.149873 4.063204 3.390637 4.322427 3.375980 14 C 4.228067 3.383949 3.108297 3.209515 4.497364 15 H 5.153406 4.419867 4.070055 4.199029 5.345609 16 H 4.687805 3.637396 3.317699 3.043515 4.752687 17 H 3.697676 3.090252 3.320887 3.566897 4.774174 18 C 5.396204 4.427728 3.093354 3.118776 3.519110 19 C 6.130307 4.966924 3.644219 3.215593 4.152652 20 C 7.457530 6.297680 4.914747 4.441981 5.168585 21 C 8.100528 7.066956 5.616424 5.358381 5.612017 22 C 7.578988 6.715277 5.287144 5.309690 5.169153 23 C 6.275196 5.483202 4.129435 4.330992 4.151801 24 H 6.126759 5.548837 4.321945 4.772767 4.231002 25 H 8.327007 7.565144 6.152938 6.273228 5.881998 26 H 9.159325 8.114837 6.651530 6.345331 6.564683 27 H 8.129515 6.895560 5.575823 4.926714 5.881501 28 H 5.858540 4.595716 3.452986 2.773048 4.234263 29 C 1.504419 2.581347 3.313955 4.310636 3.403228 30 H 2.150269 3.314719 4.119772 5.133222 4.364738 31 H 2.156856 3.256595 4.011512 4.928662 3.810027 32 H 2.180859 2.803579 2.999970 4.074807 2.794395 33 H 1.091199 2.069287 3.529947 4.148091 4.273104 34 H 2.057868 1.091110 2.190489 2.269673 3.441046 6 7 8 9 10 6 H 0.000000 7 H 1.773840 0.000000 8 H 1.764425 1.761690 0.000000 9 Si 3.883798 3.114351 3.120383 0.000000 10 C 4.631634 4.002795 3.234944 1.892502 0.000000 11 H 5.660440 4.845477 4.240897 2.500550 1.096689 12 H 4.843223 4.600823 3.540145 2.496981 1.095421 13 H 4.348143 3.666604 2.710782 2.525796 1.096031 14 C 5.294678 4.784492 4.840527 1.894169 3.088108 15 H 6.227411 5.531532 5.582262 2.503904 3.286543 16 H 5.440236 4.939414 5.308520 2.518582 4.054246 17 H 5.454618 5.277769 5.041490 2.502658 3.307240 18 C 4.524654 3.078507 3.847195 1.897103 3.096762 19 C 4.979494 3.565205 4.758491 2.880776 4.414179 20 C 5.940420 4.373206 5.744858 4.195169 5.537069 21 C 6.455426 4.731400 5.974643 4.728567 5.667004 22 C 6.120813 4.378126 5.287049 4.211313 4.725015 23 C 5.190963 3.569938 4.195118 2.903066 3.343213 24 H 5.299362 3.817280 3.991958 3.032749 2.811500 25 H 6.825802 5.087219 5.847327 5.058623 5.251794 26 H 7.353658 5.621894 6.926883 5.815616 6.709815 27 H 6.535941 5.080059 6.572636 5.034857 6.514553 28 H 4.923716 3.811389 4.999938 2.995183 4.776171 29 C 3.533127 4.449547 2.923328 4.133355 3.696816 30 H 4.602838 5.367106 3.800551 4.557582 3.769974 31 H 3.646895 4.859112 3.322380 5.093123 4.706547 32 H 3.144644 3.733526 2.067603 3.635494 3.037540 33 H 4.212686 5.324135 4.331602 4.554488 4.771681 34 H 3.520591 4.230228 4.020406 3.374336 4.482700 11 12 13 14 15 11 H 0.000000 12 H 1.768171 0.000000 13 H 1.769365 1.768815 0.000000 14 C 3.305172 3.273968 4.059299 0.000000 15 H 3.128543 3.552704 4.310565 1.096301 0.000000 16 H 4.310317 4.295111 4.940392 1.096624 1.767697 17 H 3.626934 3.118102 4.314327 1.095969 1.773436 18 C 3.291027 4.049098 3.352258 3.088548 3.306957 19 C 4.605615 5.280534 4.725436 3.533683 3.787640 20 C 5.601933 6.489421 5.716079 4.847139 4.945277 21 C 5.595185 6.717131 5.662572 5.637803 5.598883 22 C 4.582883 5.814413 4.588702 5.381168 5.294476 23 C 3.296957 4.427236 3.278770 4.233422 4.231495 24 H 2.676919 3.897536 2.549169 4.488269 4.440667 25 H 5.006510 6.344611 4.970428 6.289378 6.127050 26 H 6.589732 7.772164 6.657366 6.677067 6.590934 27 H 6.600652 7.420417 6.739295 5.460776 5.582699 28 H 5.071358 5.482132 5.222770 3.224020 3.651129 29 C 4.705892 3.068763 3.631332 5.063553 5.837834 30 H 4.632123 2.903429 3.805081 5.272625 5.912180 31 H 5.725004 4.128278 4.493499 6.082485 6.900012 32 H 4.070252 2.660259 2.731321 4.909733 5.613813 33 H 5.703877 4.072966 5.126976 4.741967 5.656135 34 H 5.361030 4.231416 4.996288 3.364289 4.442640 16 17 18 19 20 16 H 0.000000 17 H 1.769633 0.000000 18 C 3.303432 4.046036 0.000000 19 C 3.292003 4.560801 1.408693 0.000000 20 C 4.557525 5.904458 2.448057 1.395086 0.000000 21 C 5.567800 6.694461 2.831648 2.417118 1.396529 22 C 5.583763 6.369942 2.446834 2.782267 2.412729 23 C 4.604201 5.146096 1.406751 2.403025 2.784265 24 H 5.076816 5.258911 2.163788 3.396848 3.871659 25 H 6.580485 7.242516 3.426526 3.869582 3.400041 26 H 6.555199 7.745597 3.918718 3.403480 2.158339 27 H 4.975008 6.501576 3.428204 2.154948 1.087317 28 H 2.680803 4.178895 2.167394 1.088930 2.140440 29 C 5.718618 4.620689 5.744096 6.714202 7.964538 30 H 6.050693 4.698438 6.261353 7.320904 8.593700 31 H 6.662241 5.637835 6.595998 7.511701 8.716420 32 H 5.613911 4.686660 5.046658 6.116541 7.287209 33 H 5.128243 4.015351 6.323430 6.974576 8.328095 34 H 3.347077 2.976565 4.866895 5.156022 6.491113 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.418493 1.396849 0.000000 24 H 3.394507 2.142653 1.087592 0.000000 25 H 2.156052 1.087332 2.155772 2.460269 0.000000 26 H 1.087070 2.157539 3.405082 4.290499 2.487028 27 H 2.157428 3.399894 3.871564 4.958974 4.301147 28 H 3.393833 3.870966 3.398246 4.310822 4.958296 29 C 8.373315 7.636011 6.320845 5.937518 8.222193 30 H 8.953821 8.130224 6.771404 6.277017 8.665992 31 H 9.113467 8.393343 7.133970 6.751972 8.947159 32 H 7.561220 6.741335 5.455786 5.006917 7.260809 33 H 9.051646 8.580372 7.271069 7.140149 9.354798 34 H 7.428371 7.247140 6.075532 6.275064 8.174068 26 27 28 29 30 26 H 0.000000 27 H 2.487933 0.000000 28 H 4.289145 2.457694 0.000000 29 C 9.414072 8.760550 6.668092 0.000000 30 H 10.007984 9.429913 7.300751 1.098558 0.000000 31 H 10.124324 9.482257 7.451692 1.099262 1.758669 32 H 8.579375 8.147169 6.228806 1.090723 1.767377 33 H 10.114249 8.939474 6.588897 2.187370 2.500859 34 H 8.457738 6.950119 4.567059 3.502412 4.125045 31 32 33 34 31 H 0.000000 32 H 1.769927 0.000000 33 H 2.575533 3.106017 0.000000 34 H 4.102188 3.864112 2.285007 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1884982 0.3251911 0.3220144 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.8016095143 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000221 -0.000732 0.000777 Rot= 1.000000 0.000021 -0.000053 -0.000085 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) = -796.936266802 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 0.000918249 -0.001041180 -0.000758492 2 6 -0.001322990 0.001429373 0.001070922 3 6 -0.000131217 0.000811366 0.000304631 4 1 0.000571683 -0.001210918 -0.000601268 5 6 -0.000010185 0.000012752 -0.000001943 6 1 0.000003926 0.000006577 0.000008297 7 1 0.000010687 -0.000005507 -0.000002383 8 1 0.000014922 0.000015694 -0.000003609 9 14 0.000012253 0.000014688 -0.000003348 10 6 -0.000007759 -0.000007029 0.000003613 11 1 -0.000003925 -0.000012561 -0.000005424 12 1 -0.000000923 0.000001230 -0.000021336 13 1 -0.000002016 -0.000007510 -0.000006579 14 6 -0.000019279 0.000001526 0.000011523 15 1 0.000004933 -0.000004813 0.000000799 16 1 0.000004065 0.000001465 -0.000002540 17 1 0.000007885 0.000000329 0.000000359 18 6 -0.000007441 -0.000018451 0.000011128 19 6 0.000015088 0.000011193 0.000007234 20 6 -0.000007604 0.000000562 -0.000017855 21 6 -0.000012541 -0.000011904 0.000014603 22 6 0.000004256 0.000002523 0.000006198 23 6 -0.000003111 -0.000001014 -0.000012016 24 1 -0.000005087 -0.000002315 -0.000005278 25 1 -0.000004450 -0.000006587 -0.000001119 26 1 -0.000001861 -0.000001409 0.000001808 27 1 0.000000509 -0.000002681 0.000010418 28 1 -0.000001757 -0.000004820 0.000002218 29 6 -0.000018063 0.000040365 -0.000002322 30 1 0.000002499 -0.000003552 -0.000001576 31 1 0.000005411 -0.000006165 -0.000008528 32 1 -0.000012123 0.000006969 0.000000839 33 1 0.000000378 -0.000004679 -0.000003482 34 1 -0.000004411 -0.000003520 0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429373 RMS 0.000318906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133435 RMS 0.000137253 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= -1.60D-06 DEPred=-2.03D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 9.9154D-01 9.1415D-02 Trust test= 7.86D-01 RLast= 3.05D-02 DXMaxT set to 5.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00100 0.00108 0.00114 0.00160 0.00197 Eigenvalues --- 0.00257 0.01103 0.01298 0.01834 0.01994 Eigenvalues --- 0.02072 0.02138 0.02145 0.02254 0.02342 Eigenvalues --- 0.02372 0.02469 0.02528 0.02879 0.03044 Eigenvalues --- 0.03296 0.03539 0.03869 0.04445 0.04726 Eigenvalues --- 0.05084 0.05129 0.05359 0.05447 0.05534 Eigenvalues --- 0.06922 0.06978 0.08441 0.09857 0.11739 Eigenvalues --- 0.11890 0.13019 0.13521 0.13773 0.14219 Eigenvalues --- 0.14673 0.14973 0.15160 0.15444 0.15507 Eigenvalues --- 0.15949 0.15990 0.15995 0.16027 0.16103 Eigenvalues --- 0.16135 0.16322 0.16475 0.16663 0.17298 Eigenvalues --- 0.17991 0.18851 0.19334 0.19817 0.20008 Eigenvalues --- 0.20372 0.21936 0.22016 0.23287 0.27994 Eigenvalues --- 0.28649 0.32650 0.33596 0.33783 0.33844 Eigenvalues --- 0.33945 0.34016 0.34070 0.34085 0.34116 Eigenvalues --- 0.34240 0.34343 0.34409 0.34528 0.34706 Eigenvalues --- 0.34814 0.34975 0.35120 0.35129 0.35144 Eigenvalues --- 0.35159 0.35178 0.41172 0.41403 0.42778 Eigenvalues --- 0.44628 0.45686 0.45963 0.46682 0.61406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.79168862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82420 0.17580 Iteration 1 RMS(Cart)= 0.00320751 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 -0.00001 0.00000 -0.00003 -0.00003 2.53739 R2 2.84294 0.00000 -0.00002 0.00000 -0.00001 2.84293 R3 2.06207 0.00000 0.00000 -0.00001 -0.00001 2.06206 R4 2.86303 0.00004 0.00004 0.00012 0.00016 2.86319 R5 2.06190 -0.00001 0.00001 -0.00003 -0.00002 2.06188 R6 2.08058 0.00001 -0.00001 0.00003 0.00002 2.08060 R7 2.91767 -0.00002 0.00001 -0.00003 -0.00002 2.91765 R8 3.64193 -0.00003 -0.00005 -0.00007 -0.00012 3.64181 R9 2.07278 -0.00001 0.00000 -0.00002 -0.00002 2.07275 R10 2.07026 0.00001 -0.00001 0.00001 -0.00001 2.07025 R11 2.06770 -0.00002 -0.00001 -0.00002 -0.00003 2.06767 R12 3.57631 0.00001 0.00005 0.00000 0.00005 3.57636 R13 3.57946 0.00000 -0.00001 0.00001 -0.00001 3.57945 R14 3.58500 -0.00001 0.00001 -0.00006 -0.00005 3.58495 R15 2.07244 -0.00001 0.00001 -0.00003 -0.00002 2.07242 R16 2.07005 0.00001 -0.00001 0.00003 0.00002 2.07007 R17 2.07120 0.00000 0.00001 0.00001 0.00001 2.07121 R18 2.07171 -0.00001 0.00000 -0.00001 -0.00001 2.07170 R19 2.07232 0.00001 0.00001 0.00001 0.00002 2.07233 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66204 0.00001 0.00000 0.00002 0.00003 2.66207 R22 2.65837 -0.00002 -0.00001 -0.00004 -0.00004 2.65833 R23 2.63633 -0.00001 0.00000 -0.00002 -0.00002 2.63631 R24 2.05778 0.00000 0.00001 -0.00001 -0.00001 2.05777 R25 2.63906 0.00001 0.00001 0.00002 0.00003 2.63909 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63644 0.00000 0.00000 -0.00001 -0.00001 2.63643 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63966 0.00000 0.00000 0.00001 0.00001 2.63968 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05525 0.00000 0.00000 0.00001 0.00000 2.05526 R32 2.07597 0.00000 -0.00002 0.00001 -0.00002 2.07596 R33 2.07730 0.00001 0.00001 0.00002 0.00003 2.07733 R34 2.06117 0.00000 -0.00002 0.00002 0.00001 2.06117 A1 2.26899 0.00003 -0.00015 0.00011 -0.00005 2.26894 A2 2.02597 -0.00001 0.00005 0.00001 0.00006 2.02603 A3 1.98807 -0.00002 0.00011 -0.00011 0.00000 1.98807 A4 2.29508 0.00000 -0.00007 -0.00014 -0.00021 2.29487 A5 2.00825 0.00002 0.00003 0.00007 0.00010 2.00835 A6 1.97897 0.00000 0.00004 0.00011 0.00015 1.97912 A7 1.84524 0.00001 -0.00002 -0.00002 -0.00004 1.84520 A8 2.03129 -0.00008 0.00005 -0.00027 -0.00022 2.03107 A9 1.94232 0.00010 -0.00020 -0.00001 -0.00021 1.94212 A10 1.85950 -0.00040 -0.00008 0.00009 0.00001 1.85951 A11 1.78232 0.00044 0.00019 0.00024 0.00042 1.78275 A12 1.97772 -0.00003 0.00008 0.00004 0.00012 1.97784 A13 1.93450 0.00000 -0.00007 0.00007 -0.00001 1.93449 A14 1.92481 0.00001 -0.00003 0.00008 0.00005 1.92486 A15 1.97370 -0.00001 0.00017 -0.00027 -0.00009 1.97361 A16 1.88519 -0.00001 0.00003 -0.00006 -0.00002 1.88517 A17 1.87233 0.00000 -0.00004 0.00007 0.00003 1.87235 A18 1.86977 0.00000 -0.00006 0.00011 0.00005 1.86982 A19 1.95444 -0.00004 -0.00004 -0.00030 -0.00034 1.95411 A20 1.89987 0.00002 -0.00009 -0.00001 -0.00010 1.89977 A21 1.88438 0.00000 0.00002 0.00017 0.00020 1.88458 A22 1.90726 0.00001 0.00014 -0.00011 0.00003 1.90728 A23 1.91298 0.00002 -0.00006 0.00018 0.00012 1.91309 A24 1.90424 -0.00001 0.00002 0.00008 0.00011 1.90434 A25 1.93239 0.00002 -0.00010 0.00039 0.00029 1.93268 A26 1.92895 -0.00002 0.00024 -0.00058 -0.00034 1.92861 A27 1.96591 0.00000 -0.00010 0.00010 0.00000 1.96591 A28 1.87678 0.00000 -0.00005 0.00011 0.00006 1.87684 A29 1.87786 0.00000 -0.00002 0.00002 -0.00001 1.87786 A30 1.87859 0.00000 0.00003 -0.00003 0.00000 1.87859 A31 1.93510 0.00000 0.00007 -0.00002 0.00005 1.93516 A32 1.95387 0.00000 -0.00007 0.00001 -0.00006 1.95381 A33 1.93380 0.00000 -0.00001 0.00005 0.00004 1.93384 A34 1.87503 0.00000 -0.00002 0.00002 0.00001 1.87504 A35 1.88473 0.00000 0.00002 -0.00002 0.00000 1.88473 A36 1.87843 0.00000 0.00001 -0.00004 -0.00003 1.87840 A37 2.10371 0.00000 -0.00001 0.00011 0.00010 2.10381 A38 2.13404 -0.00001 0.00001 -0.00014 -0.00014 2.13390 A39 2.04539 0.00001 0.00001 0.00003 0.00004 2.04543 A40 2.12315 0.00000 0.00000 -0.00003 -0.00003 2.12312 A41 2.09193 0.00000 0.00000 -0.00002 -0.00002 2.09191 A42 2.06810 0.00001 0.00001 0.00005 0.00005 2.06816 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09378 0.00001 0.00001 0.00004 0.00005 2.09382 A45 2.09572 -0.00001 0.00000 -0.00004 -0.00005 2.09567 A46 2.08735 0.00000 0.00000 0.00001 0.00002 2.08737 A47 2.09755 0.00000 0.00000 -0.00004 -0.00004 2.09751 A48 2.09829 0.00000 0.00000 0.00003 0.00003 2.09831 A49 2.09519 0.00000 0.00000 -0.00002 -0.00002 2.09518 A50 2.09548 0.00000 0.00000 0.00002 0.00002 2.09550 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12160 0.00000 0.00000 0.00000 -0.00001 2.12159 A53 2.09070 -0.00001 -0.00001 -0.00004 -0.00004 2.09066 A54 2.07088 0.00001 0.00001 0.00004 0.00005 2.07093 A55 1.92729 0.00001 -0.00007 0.00007 0.00000 1.92729 A56 1.93572 0.00000 0.00019 -0.00011 0.00007 1.93579 A57 1.97915 0.00001 -0.00021 0.00018 -0.00003 1.97912 A58 1.85522 0.00000 0.00004 -0.00002 0.00002 1.85524 A59 1.87907 -0.00001 0.00000 -0.00005 -0.00005 1.87902 A60 1.88214 0.00000 0.00006 -0.00007 -0.00001 1.88213 D1 -0.03171 0.00033 0.00041 0.00082 0.00123 -0.03048 D2 -3.12458 -0.00026 0.00056 -0.00029 0.00027 -3.12432 D3 3.13033 0.00032 0.00012 0.00071 0.00083 3.13116 D4 0.03746 -0.00027 0.00026 -0.00040 -0.00014 0.03732 D5 2.23279 0.00000 0.00125 0.00012 0.00137 2.23416 D6 -1.99844 0.00000 0.00137 0.00007 0.00144 -1.99700 D7 0.12226 0.00000 0.00144 0.00002 0.00146 0.12372 D8 -0.92889 0.00001 0.00154 0.00023 0.00177 -0.92712 D9 1.12307 0.00001 0.00166 0.00018 0.00183 1.12490 D10 -3.03942 0.00002 0.00172 0.00013 0.00185 -3.03757 D11 2.87979 -0.00113 0.00000 0.00000 0.00000 2.87979 D12 0.81989 -0.00059 0.00008 0.00005 0.00014 0.82003 D13 -1.48166 -0.00057 0.00012 0.00026 0.00038 -1.48128 D14 -0.30989 -0.00055 -0.00014 0.00109 0.00095 -0.30893 D15 -2.36979 0.00000 -0.00006 0.00115 0.00109 -2.36869 D16 1.61185 0.00001 -0.00002 0.00135 0.00133 1.61318 D17 0.82881 -0.00012 -0.00084 0.00071 -0.00013 0.82868 D18 2.91564 -0.00013 -0.00086 0.00074 -0.00013 2.91551 D19 -1.27446 -0.00013 -0.00085 0.00076 -0.00009 -1.27455 D20 -1.22327 0.00020 -0.00079 0.00083 0.00004 -1.22322 D21 0.86356 0.00020 -0.00081 0.00086 0.00004 0.86361 D22 2.95665 0.00020 -0.00080 0.00088 0.00008 2.95673 D23 3.11389 -0.00008 -0.00100 0.00048 -0.00053 3.11336 D24 -1.08246 -0.00008 -0.00103 0.00050 -0.00053 -1.08300 D25 1.01062 -0.00008 -0.00102 0.00052 -0.00049 1.01013 D26 1.24998 -0.00012 -0.00033 -0.00288 -0.00321 1.24676 D27 -0.86073 -0.00011 -0.00042 -0.00254 -0.00296 -0.86369 D28 -2.92572 -0.00011 -0.00042 -0.00273 -0.00314 -2.92887 D29 -3.07138 0.00016 -0.00034 -0.00278 -0.00312 -3.07450 D30 1.10111 0.00017 -0.00043 -0.00245 -0.00287 1.09823 D31 -0.96389 0.00017 -0.00042 -0.00263 -0.00305 -0.96694 D32 -1.07852 -0.00007 -0.00029 -0.00252 -0.00281 -1.08134 D33 3.09396 -0.00007 -0.00038 -0.00219 -0.00257 3.09139 D34 1.02896 -0.00007 -0.00037 -0.00237 -0.00275 1.02622 D35 3.10911 0.00000 -0.00010 -0.00076 -0.00087 3.10824 D36 -1.09642 0.00000 -0.00007 -0.00075 -0.00083 -1.09724 D37 1.00560 -0.00001 0.00007 -0.00113 -0.00106 1.00454 D38 -1.06766 0.00000 -0.00014 -0.00105 -0.00119 -1.06885 D39 1.01001 0.00000 -0.00012 -0.00104 -0.00115 1.00885 D40 3.11202 -0.00001 0.00002 -0.00141 -0.00139 3.11063 D41 1.01829 0.00000 -0.00007 -0.00091 -0.00097 1.01731 D42 3.09595 0.00001 -0.00004 -0.00090 -0.00093 3.09501 D43 -1.08522 0.00000 0.00010 -0.00127 -0.00117 -1.08639 D44 -3.12039 -0.00001 -0.00025 0.00018 -0.00007 -3.12046 D45 -1.02677 -0.00001 -0.00026 0.00020 -0.00007 -1.02684 D46 1.07028 -0.00002 -0.00031 0.00018 -0.00013 1.07015 D47 1.02339 0.00002 -0.00023 0.00062 0.00039 1.02378 D48 3.11701 0.00002 -0.00025 0.00064 0.00039 3.11740 D49 -1.06913 0.00002 -0.00030 0.00063 0.00034 -1.06879 D50 -1.06794 0.00000 -0.00025 0.00042 0.00017 -1.06777 D51 1.02568 0.00000 -0.00027 0.00044 0.00017 1.02585 D52 3.12273 -0.00001 -0.00032 0.00043 0.00011 3.12284 D53 1.14456 0.00002 -0.00091 0.00057 -0.00034 1.14422 D54 -1.98660 0.00002 -0.00089 0.00056 -0.00033 -1.98693 D55 -3.00543 -0.00002 -0.00097 0.00042 -0.00056 -3.00599 D56 0.14660 -0.00002 -0.00096 0.00041 -0.00055 0.14605 D57 -0.91764 0.00000 -0.00083 0.00044 -0.00039 -0.91803 D58 2.23439 0.00000 -0.00081 0.00043 -0.00038 2.23401 D59 -3.13065 0.00000 0.00002 -0.00001 0.00002 -3.13064 D60 0.01433 0.00000 -0.00002 -0.00007 -0.00008 0.01425 D61 0.00102 0.00000 0.00001 0.00000 0.00001 0.00103 D62 -3.13718 0.00000 -0.00003 -0.00007 -0.00009 -3.13727 D63 3.13140 0.00000 -0.00001 0.00006 0.00005 3.13145 D64 -0.01268 0.00000 0.00000 0.00003 0.00002 -0.01265 D65 -0.00008 0.00000 0.00000 0.00005 0.00006 -0.00003 D66 3.13902 0.00000 0.00001 0.00002 0.00003 3.13905 D67 -0.00107 0.00000 -0.00002 -0.00004 -0.00007 -0.00114 D68 -3.14051 0.00000 -0.00004 0.00001 -0.00004 -3.14055 D69 3.13717 0.00000 0.00001 0.00002 0.00003 3.13721 D70 -0.00227 0.00000 -0.00001 0.00007 0.00006 -0.00221 D71 0.00015 0.00000 0.00002 0.00004 0.00006 0.00021 D72 -3.14037 0.00000 0.00000 0.00003 0.00003 -3.14034 D73 3.13959 0.00000 0.00004 -0.00001 0.00003 3.13963 D74 -0.00093 0.00000 0.00002 -0.00002 0.00000 -0.00093 D75 0.00077 0.00000 -0.00001 0.00001 0.00000 0.00077 D76 -3.14006 0.00000 0.00000 -0.00008 -0.00007 -3.14013 D77 3.14129 0.00000 0.00001 0.00002 0.00003 3.14132 D78 0.00046 0.00000 0.00002 -0.00006 -0.00004 0.00042 D79 -0.00080 0.00000 -0.00001 -0.00005 -0.00006 -0.00087 D80 -3.13994 0.00000 -0.00001 -0.00002 -0.00004 -3.13997 D81 3.14002 0.00000 -0.00001 0.00003 0.00001 3.14003 D82 0.00089 0.00000 -0.00002 0.00006 0.00004 0.00093 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013189 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-2.380855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114246 0.251854 -0.021210 2 6 0 1.223690 0.870209 0.414331 3 6 0 2.068168 0.660829 1.654756 4 1 0 3.013488 1.192531 1.465347 5 6 0 2.444230 -0.798599 1.990091 6 1 0 2.819228 -1.319168 1.100444 7 1 0 3.230047 -0.822634 2.753046 8 1 0 1.602056 -1.380625 2.376333 9 14 0 1.352724 1.629348 3.159438 10 6 0 -0.252375 0.857592 3.799525 11 1 0 -0.623401 1.403516 4.675315 12 1 0 -1.031327 0.898992 3.030440 13 1 0 -0.129009 -0.191739 4.091048 14 6 0 1.020196 3.418401 2.633537 15 1 0 0.631316 4.006513 3.473036 16 1 0 1.929745 3.916526 2.276892 17 1 0 0.282414 3.455348 1.823932 18 6 0 2.657579 1.619067 4.536444 19 6 0 3.886442 2.285629 4.363105 20 6 0 4.867335 2.282126 5.355106 21 6 0 4.641642 1.607139 6.556687 22 6 0 3.432890 0.939437 6.755431 23 6 0 2.456981 0.947363 5.756058 24 1 0 1.522420 0.420816 5.935516 25 1 0 3.248630 0.412622 7.688600 26 1 0 5.403050 1.603079 7.332550 27 1 0 5.805864 2.806590 5.192741 28 1 0 4.085856 2.822912 3.437189 29 6 0 -0.649599 -0.898318 0.576202 30 1 0 -1.714177 -0.644014 0.670094 31 1 0 -0.599950 -1.782679 -0.074837 32 1 0 -0.290718 -1.190053 1.564017 33 1 0 -0.301024 0.617566 -0.961694 34 1 0 1.565929 1.698467 -0.208050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342731 0.000000 3 C 2.606518 1.515136 0.000000 4 H 3.391214 2.100453 1.101006 0.000000 5 C 3.252324 2.599550 1.543956 2.136354 0.000000 6 H 3.323123 2.794614 2.189004 2.545491 1.096853 7 H 4.308044 3.515790 2.181024 2.401241 1.095530 8 H 3.259874 3.009796 2.214829 3.072974 1.094164 9 Si 3.680739 2.851062 1.927163 2.412238 2.907522 10 C 3.885787 3.693029 3.166017 4.028204 3.645366 11 H 4.891604 4.674628 4.113381 4.855447 4.633583 12 H 3.323206 3.453977 3.399426 4.346977 4.005451 13 H 4.143262 4.059037 3.389687 4.322708 3.376961 14 C 4.230301 3.385198 3.108129 3.208174 4.497220 15 H 5.155055 4.420745 4.069925 4.198101 5.345548 16 H 4.691175 3.639737 3.317496 3.041915 4.751773 17 H 3.700704 3.091265 3.320674 3.564784 4.774633 18 C 5.395371 4.428164 3.093501 3.120935 3.517746 19 C 6.130899 4.968549 3.644345 3.217750 4.150136 20 C 7.457790 6.299279 4.914929 4.444569 5.165813 21 C 8.099558 7.067815 5.616689 5.361392 5.609812 22 C 7.576875 6.715275 5.287436 5.312716 5.167851 23 C 6.272876 5.482793 4.129644 4.333591 4.151031 24 H 6.123242 5.547493 4.322077 4.775064 4.231203 25 H 8.324144 7.564705 6.153240 6.276339 5.881081 26 H 9.158332 8.115781 6.651813 6.348435 6.562357 27 H 8.130589 6.897760 5.576020 4.929099 5.878344 28 H 5.860423 4.598121 3.452932 2.774216 4.231355 29 C 1.504412 2.581299 3.313680 4.310503 3.403059 30 H 2.150258 3.315019 4.120474 5.133823 4.365620 31 H 2.156913 3.256188 4.010121 4.927573 3.807804 32 H 2.180834 2.803550 2.999724 4.074828 2.795482 33 H 1.091194 2.069306 3.529979 4.148145 4.272585 34 H 2.057908 1.091099 2.190658 2.269725 3.440723 6 7 8 9 10 6 H 0.000000 7 H 1.773813 0.000000 8 H 1.764420 1.761710 0.000000 9 Si 3.883792 3.114757 3.120153 0.000000 10 C 4.632285 4.005688 3.236356 1.892527 0.000000 11 H 5.660777 4.847672 4.241393 2.500790 1.096678 12 H 4.844780 4.604374 3.543899 2.496750 1.095432 13 H 4.348208 3.670360 2.711141 2.525824 1.096038 14 C 5.294474 4.783733 4.841009 1.894164 3.088156 15 H 6.227281 5.531045 5.582683 2.503935 3.286824 16 H 5.439457 4.937321 5.308208 2.518536 4.054273 17 H 5.454802 5.277587 5.043138 2.502682 3.307160 18 C 4.523875 3.077357 3.844262 1.897076 3.096890 19 C 4.977797 3.561522 4.754692 2.880841 4.414376 20 C 5.938536 4.369320 5.740285 4.195184 5.537197 21 C 6.454073 4.729068 5.970023 4.728507 5.667025 22 C 6.120193 4.377799 5.283099 4.211203 4.724961 23 C 5.190677 3.570519 4.192012 2.902916 3.343156 24 H 5.299733 3.819721 3.989901 3.032483 2.811251 25 H 6.825487 5.087818 5.843553 5.058476 5.251660 26 H 7.352197 5.619420 6.922003 5.815556 6.709832 27 H 6.533664 5.075254 6.567870 5.034946 6.514745 28 H 4.921539 3.806634 4.996438 2.995288 4.776402 29 C 3.533370 4.449274 2.922849 4.131768 3.691994 30 H 4.603563 5.368049 3.801480 4.557509 3.766301 31 H 3.645121 4.856695 3.319445 5.090717 4.701331 32 H 3.146956 3.734244 2.068519 3.632533 3.031801 33 H 4.211808 5.323715 4.330925 4.554373 4.767513 34 H 3.519806 4.230051 4.020093 3.374939 4.480397 11 12 13 14 15 11 H 0.000000 12 H 1.768208 0.000000 13 H 1.769358 1.768830 0.000000 14 C 3.306060 3.273179 4.059326 0.000000 15 H 3.129758 3.552036 4.311074 1.096295 0.000000 16 H 4.311172 4.294332 4.940392 1.096632 1.767704 17 H 3.627796 3.117136 4.313969 1.095968 1.773432 18 C 3.290985 4.049023 3.352979 3.088638 3.307035 19 C 4.605896 5.280455 4.726014 3.534112 3.788075 20 C 5.601986 6.489325 5.716756 4.847529 4.945660 21 C 5.594793 6.717028 5.663431 5.637965 5.598983 22 C 4.582112 5.814330 4.589730 5.381112 5.294326 23 C 3.296185 4.427147 3.279811 4.233264 4.231270 24 H 2.675510 3.897402 2.550393 4.487852 4.440169 25 H 5.005435 6.344528 4.971526 6.289220 6.126774 26 H 6.589297 7.772071 6.658257 6.677240 6.591039 27 H 6.600893 7.420354 6.739913 5.461361 5.583292 28 H 5.071957 5.482014 5.223097 3.224708 3.651855 29 C 4.701261 3.065832 3.622764 5.065068 5.838644 30 H 4.628603 2.901446 3.797399 5.275900 5.914831 31 H 5.719819 4.125554 4.484136 6.083699 6.900592 32 H 4.064167 2.657633 2.721887 4.909198 5.612380 33 H 5.700659 4.068130 5.120036 4.745101 5.658715 34 H 5.359796 4.227614 4.992789 3.366098 4.444207 16 17 18 19 20 16 H 0.000000 17 H 1.769620 0.000000 18 C 3.303579 4.046117 0.000000 19 C 3.292534 4.561213 1.408706 0.000000 20 C 4.558081 5.904840 2.448035 1.395073 0.000000 21 C 5.568151 6.694603 2.831613 2.417121 1.396546 22 C 5.583889 6.369850 2.446816 2.782295 2.412749 23 C 4.604183 5.145906 1.406729 2.403046 2.784270 24 H 5.076557 5.258434 2.163746 3.396851 3.871667 25 H 6.580530 7.242302 3.426505 3.869608 3.400065 26 H 6.555575 7.745753 3.918683 3.403465 2.158328 27 H 4.975785 6.502174 3.428211 2.154966 1.087318 28 H 2.681623 4.179563 2.167390 1.088926 2.140459 29 C 5.720846 4.623840 5.740921 6.712215 7.961766 30 H 6.054625 4.703456 6.259589 7.320387 8.592318 31 H 6.664151 5.640995 6.591455 7.508273 8.711953 32 H 5.613893 4.687835 5.041719 6.112604 7.282438 33 H 5.133020 4.019094 6.323437 6.976446 8.329745 34 H 3.350683 2.977078 4.869109 5.159942 6.495278 21 22 23 24 25 21 C 0.000000 22 C 1.395137 0.000000 23 C 2.418482 1.396856 0.000000 24 H 3.394520 2.142691 1.087595 0.000000 25 H 2.156057 1.087331 2.155776 2.460319 0.000000 26 H 1.087070 2.157549 3.405086 4.290540 2.487063 27 H 2.157415 3.399892 3.871571 4.958984 4.301143 28 H 3.393857 3.870991 3.398245 4.310790 4.958320 29 C 8.369036 7.630658 6.315718 5.931276 8.215897 30 H 8.950760 8.125943 6.767428 6.271690 8.660563 31 H 9.107264 8.386076 7.127222 6.744196 8.938784 32 H 7.555079 6.734298 5.449001 4.999237 7.253004 33 H 9.051810 8.579029 7.269358 7.136888 9.352520 34 H 7.431690 7.249258 6.076900 6.275164 8.175693 26 27 28 29 30 26 H 0.000000 27 H 2.487866 0.000000 28 H 4.289153 2.457775 0.000000 29 C 9.409558 8.758526 6.667634 0.000000 30 H 10.004632 9.429317 7.301834 1.098550 0.000000 31 H 10.117744 9.478566 7.450005 1.099277 1.758687 32 H 8.573013 8.143041 6.226320 1.090726 1.767341 33 H 10.114454 8.942202 6.592302 2.187358 2.500263 34 H 8.461279 6.955108 4.571889 3.502415 4.125222 31 32 33 34 31 H 0.000000 32 H 1.769935 0.000000 33 H 2.576247 3.105932 0.000000 34 H 4.102092 3.864054 2.285135 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1880139 0.3253232 0.3221216 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.8562335221 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000250 0.000488 -0.000365 Rot= 1.000000 -0.000003 0.000024 0.000065 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) = -796.936267027 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 0.000877494 -0.001013808 -0.000751259 2 6 -0.001264057 0.001379041 0.001067153 3 6 -0.000150518 0.000835879 0.000270079 4 1 0.000561934 -0.001202531 -0.000586873 5 6 -0.000007717 0.000015943 -0.000000136 6 1 0.000004059 0.000001864 -0.000000248 7 1 0.000002702 -0.000002857 -0.000000441 8 1 0.000007947 -0.000001619 -0.000001997 9 14 0.000009331 0.000001481 0.000000696 10 6 -0.000009162 -0.000000556 0.000004941 11 1 -0.000000442 -0.000002343 -0.000004414 12 1 0.000001889 -0.000001110 -0.000006054 13 1 -0.000001601 -0.000000255 -0.000000657 14 6 -0.000008094 0.000005306 0.000006912 15 1 0.000001498 -0.000002660 0.000001538 16 1 0.000001611 0.000000351 0.000002341 17 1 0.000003145 -0.000000840 0.000001275 18 6 -0.000004009 -0.000005726 0.000003343 19 6 0.000003053 0.000000013 0.000002566 20 6 -0.000004822 0.000000951 -0.000002589 21 6 -0.000007247 -0.000007659 0.000006928 22 6 0.000001675 -0.000002999 0.000002203 23 6 -0.000001959 -0.000001268 0.000000551 24 1 -0.000002120 -0.000002698 -0.000003542 25 1 -0.000003960 -0.000004849 0.000000824 26 1 -0.000003684 -0.000002861 0.000003745 27 1 -0.000001791 -0.000002009 0.000006687 28 1 -0.000000408 0.000000209 0.000002504 29 6 -0.000004407 0.000007461 -0.000008385 30 1 0.000004791 0.000000494 -0.000002973 31 1 0.000002553 -0.000000422 -0.000007645 32 1 -0.000005914 0.000004825 -0.000008922 33 1 0.000000537 0.000002474 -0.000003296 34 1 -0.000002306 0.000002780 0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379041 RMS 0.000311588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134554 RMS 0.000136964 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= -2.25D-07 DEPred=-2.38D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.07D-02 DXMaxT set to 5.90D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00103 0.00107 0.00114 0.00162 0.00208 Eigenvalues --- 0.00260 0.01103 0.01298 0.01846 0.01993 Eigenvalues --- 0.02072 0.02138 0.02145 0.02254 0.02344 Eigenvalues --- 0.02372 0.02472 0.02543 0.02893 0.03019 Eigenvalues --- 0.03276 0.03525 0.03876 0.04430 0.04702 Eigenvalues --- 0.05084 0.05124 0.05361 0.05459 0.05556 Eigenvalues --- 0.06920 0.06981 0.08461 0.09741 0.11726 Eigenvalues --- 0.11872 0.12993 0.13526 0.13681 0.14206 Eigenvalues --- 0.14671 0.14963 0.15163 0.15426 0.15503 Eigenvalues --- 0.15946 0.15990 0.15996 0.16029 0.16100 Eigenvalues --- 0.16150 0.16333 0.16487 0.16653 0.17299 Eigenvalues --- 0.18052 0.18864 0.19289 0.19794 0.20017 Eigenvalues --- 0.20380 0.21935 0.22015 0.23282 0.28099 Eigenvalues --- 0.28605 0.32643 0.33606 0.33781 0.33836 Eigenvalues --- 0.33940 0.33994 0.34069 0.34086 0.34116 Eigenvalues --- 0.34239 0.34324 0.34353 0.34538 0.34700 Eigenvalues --- 0.34800 0.34974 0.35121 0.35129 0.35144 Eigenvalues --- 0.35160 0.35180 0.41189 0.41405 0.42794 Eigenvalues --- 0.44154 0.45678 0.45930 0.46665 0.61529 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.11500755D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91605 0.06470 0.01925 Iteration 1 RMS(Cart)= 0.00048380 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53739 0.00000 0.00000 -0.00001 -0.00001 2.53739 R2 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R3 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R4 2.86319 0.00002 -0.00001 0.00006 0.00005 2.86324 R5 2.06188 0.00000 0.00000 -0.00002 -0.00001 2.06186 R6 2.08060 0.00000 0.00000 0.00001 0.00000 2.08060 R7 2.91765 -0.00001 0.00000 -0.00004 -0.00003 2.91762 R8 3.64181 0.00000 0.00001 0.00000 0.00000 3.64181 R9 2.07275 0.00000 0.00000 0.00000 0.00000 2.07276 R10 2.07025 0.00000 0.00000 0.00001 0.00001 2.07026 R11 2.06767 0.00000 0.00000 -0.00001 -0.00001 2.06766 R12 3.57636 0.00001 0.00000 0.00003 0.00003 3.57639 R13 3.57945 0.00000 0.00000 0.00001 0.00000 3.57946 R14 3.58495 0.00000 0.00000 -0.00002 -0.00001 3.58494 R15 2.07242 0.00000 0.00000 -0.00001 -0.00001 2.07241 R16 2.07007 0.00000 0.00000 0.00001 0.00001 2.07007 R17 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R18 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07169 R19 2.07233 0.00000 0.00000 0.00000 0.00000 2.07234 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66207 0.00000 0.00000 0.00001 0.00001 2.66208 R22 2.65833 0.00000 0.00000 -0.00001 -0.00001 2.65832 R23 2.63631 0.00000 0.00000 -0.00001 -0.00001 2.63630 R24 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.63909 0.00000 0.00000 0.00001 0.00001 2.63910 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63643 0.00000 0.00000 -0.00001 -0.00001 2.63642 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63968 0.00000 0.00000 0.00000 0.00000 2.63968 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05526 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 R33 2.07733 0.00000 0.00000 0.00002 0.00001 2.07735 R34 2.06117 -0.00001 0.00000 0.00000 0.00000 2.06117 A1 2.26894 0.00003 -0.00001 0.00010 0.00009 2.26903 A2 2.02603 -0.00001 0.00000 -0.00002 -0.00002 2.02601 A3 1.98807 -0.00002 0.00001 -0.00008 -0.00007 1.98800 A4 2.29487 0.00003 0.00001 0.00002 0.00003 2.29490 A5 2.00835 0.00000 -0.00001 -0.00002 -0.00003 2.00832 A6 1.97912 -0.00002 -0.00001 0.00000 0.00000 1.97912 A7 1.84520 0.00001 0.00000 -0.00005 -0.00005 1.84515 A8 2.03107 -0.00011 0.00002 -0.00003 0.00000 2.03107 A9 1.94212 0.00014 0.00000 0.00006 0.00006 1.94217 A10 1.85951 -0.00039 -0.00001 0.00003 0.00002 1.85953 A11 1.78275 0.00041 -0.00001 -0.00005 -0.00006 1.78268 A12 1.97784 -0.00002 0.00000 0.00002 0.00002 1.97786 A13 1.93449 0.00000 -0.00001 0.00000 -0.00001 1.93448 A14 1.92486 0.00000 -0.00001 0.00004 0.00003 1.92489 A15 1.97361 0.00001 0.00003 0.00001 0.00004 1.97365 A16 1.88517 0.00000 0.00001 -0.00005 -0.00004 1.88512 A17 1.87235 0.00000 -0.00001 -0.00001 -0.00002 1.87233 A18 1.86982 -0.00001 -0.00001 0.00000 -0.00001 1.86981 A19 1.95411 0.00000 0.00002 0.00002 0.00004 1.95415 A20 1.89977 0.00000 0.00000 0.00002 0.00002 1.89979 A21 1.88458 0.00000 -0.00001 -0.00002 -0.00003 1.88455 A22 1.90728 0.00000 0.00001 -0.00009 -0.00008 1.90721 A23 1.91309 0.00000 -0.00002 0.00008 0.00006 1.91316 A24 1.90434 0.00000 -0.00001 -0.00002 -0.00002 1.90432 A25 1.93268 0.00000 -0.00003 0.00001 -0.00003 1.93265 A26 1.92861 0.00000 0.00005 -0.00010 -0.00005 1.92856 A27 1.96591 0.00000 -0.00001 0.00007 0.00006 1.96597 A28 1.87684 0.00000 -0.00001 0.00002 0.00001 1.87684 A29 1.87786 0.00000 0.00000 0.00001 0.00000 1.87786 A30 1.87859 0.00000 0.00000 0.00000 0.00001 1.87860 A31 1.93516 0.00000 0.00000 -0.00002 -0.00002 1.93514 A32 1.95381 0.00000 0.00000 0.00000 0.00000 1.95381 A33 1.93384 0.00000 0.00000 -0.00001 -0.00001 1.93382 A34 1.87504 0.00000 0.00000 0.00001 0.00001 1.87505 A35 1.88473 0.00000 0.00000 0.00003 0.00003 1.88476 A36 1.87840 0.00000 0.00000 -0.00001 -0.00001 1.87840 A37 2.10381 0.00000 -0.00001 -0.00003 -0.00004 2.10377 A38 2.13390 0.00000 0.00001 0.00002 0.00004 2.13394 A39 2.04543 0.00000 0.00000 0.00001 0.00001 2.04544 A40 2.12312 0.00000 0.00000 -0.00001 -0.00001 2.12311 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06816 0.00000 0.00000 0.00001 0.00000 2.06816 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A45 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A46 2.08737 0.00000 0.00000 0.00001 0.00000 2.08737 A47 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09750 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A49 2.09518 0.00000 0.00000 -0.00001 0.00000 2.09517 A50 2.09550 0.00000 0.00000 0.00000 0.00000 2.09551 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09066 0.00000 0.00000 -0.00002 -0.00002 2.09065 A54 2.07093 0.00000 0.00000 0.00002 0.00002 2.07095 A55 1.92729 0.00000 -0.00001 -0.00001 -0.00002 1.92727 A56 1.93579 0.00000 0.00001 0.00002 0.00003 1.93582 A57 1.97912 0.00000 -0.00002 0.00004 0.00002 1.97913 A58 1.85524 0.00000 0.00000 0.00000 0.00000 1.85524 A59 1.87902 0.00000 0.00000 -0.00004 -0.00004 1.87898 A60 1.88213 0.00000 0.00001 0.00000 0.00000 1.88213 D1 -0.03048 0.00030 -0.00006 0.00016 0.00011 -0.03037 D2 -3.12432 -0.00029 0.00004 0.00010 0.00014 -3.12418 D3 3.13116 0.00029 -0.00006 0.00010 0.00004 3.13120 D4 0.03732 -0.00029 0.00004 0.00003 0.00007 0.03739 D5 2.23416 0.00000 0.00002 0.00047 0.00049 2.23465 D6 -1.99700 0.00000 0.00003 0.00047 0.00050 -1.99650 D7 0.12372 0.00000 0.00004 0.00050 0.00054 0.12426 D8 -0.92712 0.00000 0.00002 0.00053 0.00055 -0.92657 D9 1.12490 0.00000 0.00003 0.00053 0.00056 1.12546 D10 -3.03757 0.00000 0.00003 0.00057 0.00060 -3.03696 D11 2.87979 -0.00113 0.00000 0.00000 0.00000 2.87979 D12 0.82003 -0.00059 0.00000 0.00001 0.00001 0.82004 D13 -1.48128 -0.00059 -0.00002 -0.00006 -0.00008 -1.48135 D14 -0.30893 -0.00056 -0.00010 0.00006 -0.00003 -0.30896 D15 -2.36869 -0.00001 -0.00010 0.00008 -0.00002 -2.36871 D16 1.61318 -0.00002 -0.00011 0.00001 -0.00011 1.61308 D17 0.82868 -0.00013 -0.00008 0.00030 0.00022 0.82890 D18 2.91551 -0.00014 -0.00008 0.00026 0.00018 2.91569 D19 -1.27455 -0.00014 -0.00009 0.00030 0.00022 -1.27433 D20 -1.22322 0.00020 -0.00009 0.00036 0.00027 -1.22295 D21 0.86361 0.00019 -0.00009 0.00032 0.00023 0.86384 D22 2.95673 0.00020 -0.00009 0.00037 0.00027 2.95700 D23 3.11336 -0.00006 -0.00007 0.00039 0.00032 3.11368 D24 -1.08300 -0.00006 -0.00007 0.00035 0.00029 -1.08271 D25 1.01013 -0.00006 -0.00007 0.00039 0.00033 1.01046 D26 1.24676 -0.00011 0.00023 0.00005 0.00028 1.24705 D27 -0.86369 -0.00010 0.00020 0.00013 0.00034 -0.86336 D28 -2.92887 -0.00010 0.00022 0.00015 0.00037 -2.92850 D29 -3.07450 0.00016 0.00023 -0.00001 0.00021 -3.07428 D30 1.09823 0.00017 0.00019 0.00007 0.00027 1.09850 D31 -0.96694 0.00017 0.00021 0.00009 0.00030 -0.96664 D32 -1.08134 -0.00006 0.00020 0.00001 0.00021 -1.08113 D33 3.09139 -0.00006 0.00017 0.00009 0.00026 3.09166 D34 1.02622 -0.00006 0.00019 0.00011 0.00030 1.02651 D35 3.10824 0.00000 0.00006 0.00072 0.00078 3.10902 D36 -1.09724 0.00000 0.00006 0.00067 0.00074 -1.09651 D37 1.00454 0.00000 0.00010 0.00065 0.00075 1.00529 D38 -1.06885 0.00000 0.00008 0.00070 0.00078 -1.06807 D39 1.00885 0.00000 0.00008 0.00066 0.00074 1.00960 D40 3.11063 0.00000 0.00012 0.00063 0.00075 3.11139 D41 1.01731 0.00000 0.00007 0.00067 0.00075 1.01806 D42 3.09501 0.00000 0.00007 0.00063 0.00070 3.09572 D43 -1.08639 0.00000 0.00011 0.00061 0.00072 -1.08568 D44 -3.12046 0.00000 -0.00002 0.00016 0.00014 -3.12032 D45 -1.02684 0.00000 -0.00002 0.00016 0.00014 -1.02670 D46 1.07015 0.00000 -0.00002 0.00015 0.00012 1.07028 D47 1.02378 0.00000 -0.00006 0.00018 0.00012 1.02390 D48 3.11740 0.00000 -0.00006 0.00018 0.00012 3.11752 D49 -1.06879 0.00000 -0.00006 0.00016 0.00010 -1.06869 D50 -1.06777 0.00000 -0.00004 0.00014 0.00010 -1.06767 D51 1.02585 0.00000 -0.00004 0.00015 0.00010 1.02595 D52 3.12284 0.00000 -0.00004 0.00013 0.00008 3.12293 D53 1.14422 0.00000 -0.00007 -0.00003 -0.00010 1.14412 D54 -1.98693 0.00000 -0.00007 -0.00010 -0.00017 -1.98709 D55 -3.00599 0.00000 -0.00006 0.00003 -0.00003 -3.00602 D56 0.14605 0.00000 -0.00006 -0.00003 -0.00009 0.14596 D57 -0.91803 0.00000 -0.00006 -0.00004 -0.00010 -0.91812 D58 2.23401 0.00000 -0.00006 -0.00010 -0.00016 2.23385 D59 -3.13064 0.00000 0.00000 -0.00009 -0.00009 -3.13073 D60 0.01425 0.00000 0.00001 -0.00008 -0.00007 0.01418 D61 0.00103 0.00000 0.00000 -0.00003 -0.00003 0.00100 D62 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D63 3.13145 0.00000 0.00000 0.00008 0.00007 3.13153 D64 -0.01265 0.00000 0.00000 0.00008 0.00008 -0.01257 D65 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D66 3.13905 0.00000 0.00000 0.00002 0.00002 3.13907 D67 -0.00114 0.00000 0.00000 0.00002 0.00002 -0.00111 D68 -3.14055 0.00000 0.00000 0.00002 0.00002 -3.14053 D69 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D70 -0.00221 0.00000 -0.00001 0.00001 0.00000 -0.00221 D71 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D72 -3.14034 0.00000 0.00000 0.00002 0.00002 -3.14032 D73 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D74 -0.00093 0.00000 0.00000 0.00002 0.00002 -0.00091 D75 0.00077 0.00000 0.00000 -0.00002 -0.00002 0.00074 D76 -3.14013 0.00000 0.00001 -0.00001 0.00000 -3.14013 D77 3.14132 0.00000 0.00000 -0.00004 -0.00004 3.14128 D78 0.00042 0.00000 0.00001 -0.00002 -0.00002 0.00041 D79 -0.00087 0.00000 0.00000 0.00001 0.00002 -0.00085 D80 -3.13997 0.00000 0.00000 0.00001 0.00001 -3.13996 D81 3.14003 0.00000 0.00000 0.00000 -0.00001 3.14003 D82 0.00093 0.00000 -0.00001 -0.00001 -0.00001 0.00091 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002605 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.277161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114474 0.252080 -0.021473 2 6 0 1.223907 0.870235 0.414374 3 6 0 2.068145 0.660614 1.654952 4 1 0 3.013544 1.192248 1.465726 5 6 0 2.443988 -0.798877 1.990177 6 1 0 2.819305 -1.319307 1.100582 7 1 0 3.229534 -0.823124 2.753410 8 1 0 1.601658 -1.380953 2.375988 9 14 0 1.352690 1.629116 3.159643 10 6 0 -0.252393 0.857363 3.799816 11 1 0 -0.623786 1.403802 4.675125 12 1 0 -1.031124 0.898089 3.030467 13 1 0 -0.128897 -0.191744 4.092082 14 6 0 1.019997 3.418145 2.633753 15 1 0 0.631244 4.006247 3.473313 16 1 0 1.929463 3.916298 2.276933 17 1 0 0.282083 3.455026 1.824269 18 6 0 2.657655 1.618978 4.536535 19 6 0 3.886480 2.285561 4.362978 20 6 0 4.867439 2.282279 5.354909 21 6 0 4.641868 1.607481 6.556623 22 6 0 3.433173 0.939741 6.755568 23 6 0 2.457185 0.947464 5.756270 24 1 0 1.522658 0.420904 5.935867 25 1 0 3.249010 0.413073 7.688839 26 1 0 5.403326 1.603612 7.332437 27 1 0 5.805931 2.806765 5.192398 28 1 0 4.085798 2.822697 3.436953 29 6 0 -0.649795 -0.897989 0.575598 30 1 0 -1.714424 -0.643637 0.668715 31 1 0 -0.599726 -1.782478 -0.075246 32 1 0 -0.291641 -1.189556 1.563724 33 1 0 -0.300520 0.617955 -0.962018 34 1 0 1.566338 1.698538 -0.207827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342728 0.000000 3 C 2.606555 1.515161 0.000000 4 H 3.391206 2.100437 1.101008 0.000000 5 C 3.252365 2.599555 1.543939 2.136357 0.000000 6 H 3.323307 2.794686 2.188985 2.545382 1.096855 7 H 4.308090 3.515835 2.181035 2.401356 1.095535 8 H 3.259804 3.009729 2.214836 3.073005 1.094158 9 Si 3.680883 2.851137 1.927165 2.412186 2.907530 10 C 3.886284 3.693351 3.166078 4.028209 3.645325 11 H 4.891781 4.674683 4.113425 4.855426 4.633786 12 H 3.323260 3.453966 3.399104 4.346755 4.004785 13 H 4.144580 4.059977 3.390150 4.322976 3.377330 14 C 4.230150 3.385125 3.108157 3.208291 4.497245 15 H 5.155032 4.420739 4.069937 4.198137 5.345554 16 H 4.690773 3.639428 3.317465 3.041996 4.751825 17 H 3.700502 3.091274 3.320756 3.565051 4.774625 18 C 5.395518 4.428144 3.093462 3.120677 3.517899 19 C 6.130782 4.968292 3.644201 3.217363 4.150268 20 C 7.457738 6.299054 4.914827 4.444192 5.166048 21 C 8.099738 7.067759 5.616671 5.361072 5.610140 22 C 7.577264 6.715388 5.287486 5.312465 5.168195 23 C 6.273290 5.482955 4.129703 4.333385 4.151306 24 H 6.123838 5.547796 4.322182 4.774922 4.231452 25 H 8.324671 7.564911 6.153334 6.276121 5.881465 26 H 9.158526 8.115725 6.651806 6.348117 6.562727 27 H 8.130409 6.897435 5.575888 4.928710 5.878565 28 H 5.860050 4.597664 3.452687 2.773775 4.231370 29 C 1.504413 2.581350 3.313827 4.310623 3.403285 30 H 2.150241 3.315160 4.120870 5.134139 4.366091 31 H 2.156942 3.256110 4.009965 4.927404 3.807577 32 H 2.180846 2.803681 3.000007 4.075148 2.796097 33 H 1.091197 2.069294 3.530003 4.148104 4.272609 34 H 2.057882 1.091091 2.190672 2.269695 3.440723 6 7 8 9 10 6 H 0.000000 7 H 1.773789 0.000000 8 H 1.764405 1.761704 0.000000 9 Si 3.883799 3.114651 3.120354 0.000000 10 C 4.632396 4.005349 3.236487 1.892542 0.000000 11 H 5.661056 4.847707 4.241873 2.500781 1.096674 12 H 4.844286 4.603536 3.543150 2.496729 1.095435 13 H 4.348836 3.670115 2.711829 2.525881 1.096036 14 C 5.294486 4.783799 4.841085 1.894167 3.088088 15 H 6.227278 5.531022 5.582808 2.503922 3.286775 16 H 5.439410 4.937544 5.308308 2.518541 4.054227 17 H 5.454858 5.277626 5.043050 2.502672 3.307009 18 C 4.523873 3.077408 3.844825 1.897069 3.096966 19 C 4.977667 3.561771 4.755194 2.880804 4.414428 20 C 5.938483 4.369675 5.740955 4.195150 5.537273 21 C 6.454163 4.729372 5.970873 4.728492 5.667138 22 C 6.120377 4.377948 5.284013 4.211215 4.725110 23 C 5.190840 3.570528 4.192822 2.902935 3.343298 24 H 5.299964 3.819563 3.990698 3.032505 2.811409 25 H 6.825755 5.087929 5.844544 5.058499 5.251830 26 H 7.352323 5.619779 6.922912 5.815542 6.709953 27 H 6.533557 5.075685 6.568490 5.034909 6.514810 28 H 4.921263 3.806892 4.996726 2.995232 4.776412 29 C 3.533804 4.449457 2.922960 4.132008 3.692529 30 H 4.604100 5.368510 3.801949 4.558214 3.767536 31 H 3.645116 4.856428 3.319015 5.090718 4.701649 32 H 3.147907 3.734742 2.069054 3.632587 3.031752 33 H 4.211960 5.323758 4.330842 4.554518 4.768091 34 H 3.519837 4.230122 4.020026 3.374955 4.480688 11 12 13 14 15 11 H 0.000000 12 H 1.768211 0.000000 13 H 1.769356 1.768835 0.000000 14 C 3.305570 3.273402 4.059308 0.000000 15 H 3.129244 3.552495 4.310896 1.096291 0.000000 16 H 4.310805 4.294470 4.940407 1.096634 1.767707 17 H 3.627051 3.117266 4.314025 1.095966 1.773445 18 C 3.291407 4.049076 3.352779 3.088609 3.306938 19 C 4.606238 5.280482 4.725853 3.534075 3.787984 20 C 5.602444 6.489381 5.716546 4.847442 4.945485 21 C 5.595411 6.717131 5.663160 5.637851 5.598749 22 C 4.582850 5.814471 4.589419 5.381010 5.294097 23 C 3.296892 4.427272 3.279503 4.233188 4.231088 24 H 2.676338 3.897546 2.550004 4.487769 4.439986 25 H 5.006252 6.344700 4.971189 6.289105 6.126520 26 H 6.589940 7.772186 6.657981 6.677105 6.590771 27 H 6.601297 7.420398 6.739728 5.461283 5.583135 28 H 5.072130 5.481992 5.222998 3.224720 3.651856 29 C 4.701600 3.065565 3.624331 5.064901 5.838608 30 H 4.629559 2.902015 3.799677 5.276031 5.915180 31 H 5.720051 4.125167 4.485392 6.083475 6.900500 32 H 4.064067 2.656394 2.722996 4.908794 5.612006 33 H 5.700827 4.068438 5.121425 4.744934 5.658699 34 H 5.359732 4.227774 4.993617 3.366024 4.444178 16 17 18 19 20 16 H 0.000000 17 H 1.769615 0.000000 18 C 3.303596 4.046085 0.000000 19 C 3.292537 4.561180 1.408710 0.000000 20 C 4.558032 5.904764 2.448030 1.395069 0.000000 21 C 5.568081 6.694500 2.831605 2.417123 1.396551 22 C 5.583835 6.369752 2.446815 2.782303 2.412753 23 C 4.604156 5.145830 1.406724 2.403050 2.784268 24 H 5.076521 5.258342 2.163731 3.396848 3.871665 25 H 6.580465 7.242190 3.426504 3.869616 3.400070 26 H 6.555484 7.745630 3.918675 3.403464 2.158329 27 H 4.975742 6.502109 3.428211 2.154967 1.087318 28 H 2.681677 4.179573 2.167397 1.088928 2.140460 29 C 5.720531 4.623452 5.741374 6.712453 7.962147 30 H 6.054526 4.703231 6.260554 7.321059 8.593156 31 H 6.663752 5.640673 6.591583 7.508184 8.711988 32 H 5.613529 4.687129 5.042203 6.113015 7.283050 33 H 5.132514 4.018929 6.323522 6.976207 8.329546 34 H 3.350277 2.977242 4.868909 5.159450 6.494772 21 22 23 24 25 21 C 0.000000 22 C 1.395133 0.000000 23 C 2.418476 1.396857 0.000000 24 H 3.394520 2.142701 1.087594 0.000000 25 H 2.156055 1.087331 2.155779 2.460337 0.000000 26 H 1.087070 2.157546 3.405082 4.290546 2.487063 27 H 2.157414 3.399891 3.871569 4.958981 4.301142 28 H 3.393863 3.871001 3.398251 4.310784 4.958330 29 C 8.369692 7.631508 6.316517 5.932244 8.216919 30 H 8.951952 8.127400 6.768836 6.273344 8.662243 31 H 9.107569 8.386584 7.127683 6.744842 8.939476 32 H 7.555922 6.735235 5.449801 5.000090 7.254079 33 H 9.051869 8.579344 7.269725 7.137481 9.352992 34 H 7.431351 7.249119 6.076856 6.275288 8.175644 26 27 28 29 30 26 H 0.000000 27 H 2.487857 0.000000 28 H 4.289155 2.457784 0.000000 29 C 9.410269 8.758792 6.667585 0.000000 30 H 10.005883 9.429991 7.302136 1.098545 0.000000 31 H 10.118104 9.478484 7.449652 1.099285 1.758690 32 H 8.573942 8.143600 6.226485 1.090724 1.767309 33 H 10.114513 8.941838 6.591784 2.187313 2.500006 34 H 8.460915 6.954477 4.571196 3.502421 4.125229 31 32 33 34 31 H 0.000000 32 H 1.769943 0.000000 33 H 2.576425 3.105889 0.000000 34 H 4.102059 3.864138 2.285087 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1880792 0.3252967 0.3221079 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.8456230324 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000001 -0.000040 0.000083 Rot= 1.000000 -0.000004 -0.000007 -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) = -796.936267040 A.U. after 6 cycles NFock= 6 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 0.000866136 -0.001011567 -0.000757525 2 6 -0.001261458 0.001373844 0.001083232 3 6 -0.000160150 0.000847004 0.000260401 4 1 0.000563611 -0.001205982 -0.000585079 5 6 0.000000356 0.000007144 -0.000003039 6 1 0.000002809 0.000001999 -0.000001345 7 1 0.000001342 0.000000268 -0.000000383 8 1 0.000000204 0.000001269 -0.000001676 9 14 0.000000918 -0.000000788 -0.000000086 10 6 -0.000003274 0.000000479 0.000000050 11 1 -0.000001472 -0.000002388 -0.000001711 12 1 0.000001160 0.000000093 -0.000003070 13 1 -0.000000343 -0.000002013 -0.000003305 14 6 -0.000002531 0.000001605 0.000003039 15 1 -0.000000077 -0.000001046 0.000002097 16 1 0.000000673 0.000000614 0.000003179 17 1 0.000001424 0.000000614 0.000001263 18 6 -0.000001647 -0.000002855 0.000001883 19 6 0.000000709 -0.000000038 0.000003955 20 6 -0.000003172 -0.000001042 0.000001068 21 6 -0.000004840 -0.000004848 0.000004723 22 6 -0.000001205 -0.000002854 0.000002335 23 6 -0.000002881 -0.000002603 -0.000000775 24 1 -0.000002553 -0.000003053 -0.000001050 25 1 -0.000003881 -0.000004989 0.000000503 26 1 -0.000003355 -0.000003809 0.000003527 27 1 -0.000001763 -0.000001962 0.000006039 28 1 -0.000000588 -0.000000242 0.000003762 29 6 0.000001583 0.000002363 -0.000005656 30 1 0.000003188 0.000002272 -0.000005040 31 1 0.000003046 0.000003273 -0.000005154 32 1 0.000001645 0.000001093 -0.000004175 33 1 0.000003223 0.000004635 -0.000003312 34 1 0.000003161 0.000003511 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373844 RMS 0.000311941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137896 RMS 0.000137286 Search for a local minimum. Step number 5 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 5 DE= -1.25D-08 DEPred=-1.28D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 2.91D-03 DXMaxT set to 5.90D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00107 0.00110 0.00114 0.00162 0.00215 Eigenvalues --- 0.00259 0.01122 0.01298 0.01863 0.01991 Eigenvalues --- 0.02072 0.02138 0.02145 0.02254 0.02348 Eigenvalues --- 0.02372 0.02472 0.02553 0.02904 0.03017 Eigenvalues --- 0.03288 0.03545 0.03852 0.04435 0.04711 Eigenvalues --- 0.05088 0.05122 0.05360 0.05458 0.05553 Eigenvalues --- 0.06919 0.06982 0.08296 0.09700 0.11716 Eigenvalues --- 0.11860 0.12943 0.13518 0.13653 0.14228 Eigenvalues --- 0.14665 0.14843 0.15180 0.15397 0.15520 Eigenvalues --- 0.15940 0.15991 0.15996 0.16028 0.16104 Eigenvalues --- 0.16158 0.16354 0.16483 0.16713 0.17300 Eigenvalues --- 0.18032 0.18848 0.19244 0.19752 0.20013 Eigenvalues --- 0.20366 0.21933 0.22015 0.23277 0.27809 Eigenvalues --- 0.28563 0.32544 0.33592 0.33784 0.33847 Eigenvalues --- 0.33855 0.33954 0.34069 0.34092 0.34108 Eigenvalues --- 0.34176 0.34247 0.34350 0.34533 0.34683 Eigenvalues --- 0.34783 0.34976 0.35122 0.35129 0.35144 Eigenvalues --- 0.35161 0.35179 0.41131 0.41195 0.41417 Eigenvalues --- 0.43156 0.45661 0.45846 0.46656 0.61238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.05190020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00978 0.00137 -0.00553 -0.00562 Iteration 1 RMS(Cart)= 0.00009515 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 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 2.53739 0.00000 0.00000 0.00000 0.00000 2.53739 R2 2.84293 0.00000 0.00000 -0.00001 -0.00001 2.84292 R3 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R4 2.86324 0.00001 0.00000 0.00001 0.00001 2.86325 R5 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R6 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 R7 2.91762 -0.00001 0.00000 -0.00002 -0.00002 2.91760 R8 3.64181 0.00000 0.00000 0.00001 0.00001 3.64182 R9 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R10 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R11 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R12 3.57639 0.00000 0.00000 0.00001 0.00001 3.57639 R13 3.57946 0.00000 0.00000 0.00000 0.00000 3.57946 R14 3.58494 0.00000 0.00000 0.00000 0.00000 3.58494 R15 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R16 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 R17 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R18 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R19 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R20 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65832 0.00000 0.00000 0.00000 0.00000 2.65832 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.63910 0.00000 0.00000 0.00000 0.00000 2.63910 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63968 0.00000 0.00000 0.00000 0.00000 2.63968 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R33 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R34 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 A1 2.26903 0.00000 0.00001 0.00001 0.00002 2.26905 A2 2.02601 0.00000 0.00000 -0.00001 -0.00001 2.02600 A3 1.98800 0.00000 0.00000 -0.00001 -0.00001 1.98799 A4 2.29490 0.00001 0.00000 0.00002 0.00002 2.29492 A5 2.00832 0.00002 0.00000 0.00000 0.00000 2.00832 A6 1.97912 -0.00001 0.00000 -0.00002 -0.00002 1.97910 A7 1.84515 0.00001 0.00000 0.00000 0.00000 1.84515 A8 2.03107 -0.00011 0.00000 0.00002 0.00002 2.03109 A9 1.94217 0.00014 0.00000 -0.00002 -0.00002 1.94216 A10 1.85953 -0.00039 0.00000 0.00001 0.00001 1.85954 A11 1.78268 0.00041 0.00000 0.00001 0.00000 1.78269 A12 1.97786 -0.00002 0.00000 -0.00001 -0.00001 1.97785 A13 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A14 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A15 1.97365 0.00000 -0.00001 0.00000 -0.00001 1.97364 A16 1.88512 0.00000 0.00000 0.00000 -0.00001 1.88512 A17 1.87233 0.00000 0.00000 0.00000 0.00001 1.87234 A18 1.86981 0.00000 0.00000 -0.00001 -0.00001 1.86981 A19 1.95415 0.00000 0.00000 0.00000 -0.00001 1.95414 A20 1.89979 0.00000 0.00000 0.00001 0.00001 1.89980 A21 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88454 A22 1.90721 0.00000 0.00000 -0.00001 -0.00002 1.90719 A23 1.91316 0.00000 0.00000 0.00002 0.00002 1.91318 A24 1.90432 0.00000 0.00000 0.00000 0.00000 1.90433 A25 1.93265 0.00000 0.00001 0.00001 0.00001 1.93267 A26 1.92856 0.00000 -0.00001 -0.00002 -0.00003 1.92853 A27 1.96597 0.00000 0.00000 0.00000 0.00001 1.96597 A28 1.87684 0.00000 0.00000 0.00000 0.00001 1.87685 A29 1.87786 0.00000 0.00000 0.00001 0.00001 1.87787 A30 1.87860 0.00000 0.00000 0.00000 0.00000 1.87860 A31 1.93514 0.00000 0.00000 0.00000 0.00000 1.93514 A32 1.95381 0.00000 0.00000 0.00000 0.00000 1.95381 A33 1.93382 0.00000 0.00000 -0.00001 -0.00001 1.93382 A34 1.87505 0.00000 0.00000 0.00000 0.00000 1.87505 A35 1.88476 0.00000 0.00000 0.00001 0.00001 1.88476 A36 1.87840 0.00000 0.00000 0.00000 0.00000 1.87839 A37 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A38 2.13394 0.00000 0.00000 0.00000 0.00000 2.13393 A39 2.04544 0.00000 0.00000 0.00000 0.00000 2.04544 A40 2.12311 0.00000 0.00000 0.00000 0.00000 2.12311 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 A43 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09383 0.00000 0.00000 0.00000 0.00001 2.09384 A45 2.09566 0.00000 0.00000 0.00000 -0.00001 2.09565 A46 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A47 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09065 0.00000 0.00000 0.00000 0.00000 2.09064 A54 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 A55 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A56 1.93582 0.00000 0.00000 0.00000 -0.00001 1.93582 A57 1.97913 0.00000 0.00001 0.00000 0.00001 1.97914 A58 1.85524 0.00000 0.00000 0.00000 0.00000 1.85524 A59 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A60 1.88213 0.00000 0.00000 0.00000 0.00000 1.88213 D1 -0.03037 0.00029 0.00000 -0.00006 -0.00006 -0.03044 D2 -3.12418 -0.00029 -0.00001 0.00000 -0.00001 -3.12419 D3 3.13120 0.00029 0.00001 -0.00004 -0.00004 3.13116 D4 0.03739 -0.00029 -0.00001 0.00002 0.00001 0.03741 D5 2.23465 0.00000 -0.00002 -0.00007 -0.00009 2.23457 D6 -1.99650 0.00000 -0.00002 -0.00007 -0.00009 -1.99659 D7 0.12426 0.00000 -0.00002 -0.00007 -0.00009 0.12417 D8 -0.92657 0.00000 -0.00002 -0.00009 -0.00011 -0.92668 D9 1.12546 0.00000 -0.00003 -0.00009 -0.00012 1.12534 D10 -3.03696 0.00000 -0.00003 -0.00009 -0.00012 -3.03708 D11 2.87979 -0.00114 0.00000 0.00000 0.00000 2.87979 D12 0.82004 -0.00059 0.00000 -0.00002 -0.00002 0.82002 D13 -1.48135 -0.00059 0.00000 0.00000 0.00000 -1.48136 D14 -0.30896 -0.00056 0.00001 -0.00007 -0.00005 -0.30902 D15 -2.36871 -0.00002 0.00001 -0.00009 -0.00007 -2.36879 D16 1.61308 -0.00002 0.00001 -0.00007 -0.00006 1.61302 D17 0.82890 -0.00013 0.00003 -0.00008 -0.00005 0.82885 D18 2.91569 -0.00013 0.00003 -0.00008 -0.00005 2.91564 D19 -1.27433 -0.00013 0.00003 -0.00009 -0.00006 -1.27439 D20 -1.22295 0.00020 0.00003 -0.00010 -0.00007 -1.22302 D21 0.86384 0.00020 0.00003 -0.00010 -0.00007 0.86377 D22 2.95700 0.00020 0.00003 -0.00011 -0.00008 2.95692 D23 3.11368 -0.00006 0.00003 -0.00010 -0.00007 3.11361 D24 -1.08271 -0.00006 0.00003 -0.00010 -0.00007 -1.08278 D25 1.01046 -0.00006 0.00003 -0.00011 -0.00008 1.01037 D26 1.24705 -0.00011 -0.00002 -0.00007 -0.00009 1.24695 D27 -0.86336 -0.00011 -0.00002 -0.00006 -0.00007 -0.86343 D28 -2.92850 -0.00011 -0.00002 -0.00006 -0.00008 -2.92858 D29 -3.07428 0.00017 -0.00002 -0.00008 -0.00010 -3.07438 D30 1.09850 0.00017 -0.00002 -0.00006 -0.00008 1.09842 D31 -0.96664 0.00017 -0.00002 -0.00007 -0.00008 -0.96673 D32 -1.08113 -0.00006 -0.00002 -0.00007 -0.00009 -1.08122 D33 3.09166 -0.00006 -0.00001 -0.00006 -0.00007 3.09159 D34 1.02651 -0.00006 -0.00002 -0.00006 -0.00008 1.02644 D35 3.10902 0.00000 0.00000 -0.00003 -0.00003 3.10899 D36 -1.09651 0.00000 0.00000 -0.00003 -0.00003 -1.09654 D37 1.00529 0.00000 -0.00001 -0.00004 -0.00005 1.00523 D38 -1.06807 0.00000 0.00000 -0.00003 -0.00003 -1.06810 D39 1.00960 0.00000 0.00000 -0.00004 -0.00004 1.00956 D40 3.11139 0.00000 -0.00001 -0.00005 -0.00006 3.11133 D41 1.01806 0.00000 0.00000 -0.00003 -0.00003 1.01803 D42 3.09572 0.00000 0.00000 -0.00003 -0.00003 3.09569 D43 -1.08568 0.00000 -0.00001 -0.00004 -0.00005 -1.08573 D44 -3.12032 0.00000 0.00001 -0.00002 -0.00001 -3.12033 D45 -1.02670 0.00000 0.00001 -0.00002 -0.00001 -1.02670 D46 1.07028 0.00000 0.00001 -0.00002 -0.00001 1.07027 D47 1.02390 0.00000 0.00001 -0.00001 0.00001 1.02391 D48 3.11752 0.00000 0.00001 -0.00001 0.00001 3.11753 D49 -1.06869 0.00000 0.00001 -0.00001 0.00000 -1.06868 D50 -1.06767 0.00000 0.00001 -0.00002 -0.00001 -1.06768 D51 1.02595 0.00000 0.00001 -0.00002 -0.00001 1.02595 D52 3.12293 0.00000 0.00001 -0.00003 -0.00001 3.12291 D53 1.14412 0.00000 0.00002 0.00002 0.00004 1.14416 D54 -1.98709 0.00000 0.00002 0.00002 0.00005 -1.98705 D55 -3.00602 0.00000 0.00002 0.00002 0.00004 -3.00597 D56 0.14596 0.00000 0.00002 0.00002 0.00005 0.14600 D57 -0.91812 0.00000 0.00002 0.00001 0.00003 -0.91809 D58 2.23385 0.00000 0.00002 0.00002 0.00004 2.23389 D59 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13072 D60 0.01418 0.00000 0.00000 0.00000 0.00000 0.01418 D61 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D62 -3.13728 0.00000 0.00000 -0.00001 -0.00001 -3.13729 D63 3.13153 0.00000 0.00000 0.00000 0.00000 3.13152 D64 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D65 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D66 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D67 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00112 D68 -3.14053 0.00000 0.00000 -0.00001 0.00000 -3.14053 D69 3.13721 0.00000 0.00000 0.00001 0.00001 3.13721 D70 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00220 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D73 3.13963 0.00000 0.00000 0.00001 0.00001 3.13964 D74 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D75 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D76 -3.14013 0.00000 0.00000 -0.00001 -0.00001 -3.14014 D77 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D78 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D79 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D80 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D81 3.14003 0.00000 0.00000 0.00001 0.00001 3.14003 D82 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-5.329316D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5152 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0911 -DE/DX = 0.0 ! ! R6 R(3,4) 1.101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5439 -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) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8925 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8942 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8971 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -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) 1.0966 -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) 1.4067 -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) 1.0985 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0993 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.0056 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.0819 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.9039 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.4881 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.0685 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.7191 -DE/DX = 0.0 ! ! A8 A(2,3,5) 116.3719 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 111.2783 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.5433 -DE/DX = -0.0004 ! ! A11 A(4,3,9) 102.1402 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 113.3229 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8378 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.2879 -DE/DX = 0.0 ! ! A15 A(3,5,8) 113.0817 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0097 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2768 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.1325 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.9645 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.85 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.9766 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.275 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6159 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1096 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.7328 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.4983 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6416 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.535 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5935 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6358 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8753 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.945 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7999 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4324 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9886 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6242 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5371 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2655 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1948 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6452 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8577 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4969 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9597 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9677 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0725 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5976 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.178 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2244 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0444 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0636 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.892 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5582 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7852 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6565 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.4246 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.9145 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.3961 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2972 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6576 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8383 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -1.7404 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) -179.0023 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) 179.4044 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) 2.1425 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 128.0361 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -114.3911 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 7.1195 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.0886 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.4842 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.0051 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 164.9999 -DE/DX = -0.0011 ! ! D12 D(1,2,3,5) 46.985 -DE/DX = -0.0006 ! ! D13 D(1,2,3,9) -84.8752 -DE/DX = -0.0006 ! ! D14 D(34,2,3,4) -17.7023 -DE/DX = -0.0006 ! ! D15 D(34,2,3,5) -135.7173 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 92.4225 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 47.4925 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 167.0569 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -73.0136 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -70.07 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 49.4943 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 169.4238 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) 178.401 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -62.0347 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 57.8949 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 71.4505 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -49.4667 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -167.7907 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -176.1435 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 62.9393 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -55.3846 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -61.9439 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.1388 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.8149 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.1336 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.8252 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.5986 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.1956 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.8456 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.2694 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.3304 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.3716 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.2046 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.7811 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.8254 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.3224 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.6652 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.621 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.2313 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.173 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.7828 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.9306 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.5532 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.8521 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.232 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.3627 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.6045 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.9901 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3774 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8124 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0572 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7529 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4232 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7204 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.001 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8554 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0638 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9391 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7488 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1264 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0125 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9271 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8876 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.052 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0426 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9163 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9822 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0233 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0486 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9066 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9103 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01198218 RMS(Int)= 0.00513648 Iteration 2 RMS(Cart)= 0.00011045 RMS(Int)= 0.00513631 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00513631 Iteration 1 RMS(Cart)= 0.00732346 RMS(Int)= 0.00313183 Iteration 2 RMS(Cart)= 0.00447271 RMS(Int)= 0.00348455 Iteration 3 RMS(Cart)= 0.00273023 RMS(Int)= 0.00398198 Iteration 4 RMS(Cart)= 0.00166605 RMS(Int)= 0.00435582 Iteration 5 RMS(Cart)= 0.00101645 RMS(Int)= 0.00460337 Iteration 6 RMS(Cart)= 0.00062006 RMS(Int)= 0.00476041 Iteration 7 RMS(Cart)= 0.00037822 RMS(Int)= 0.00485820 Iteration 8 RMS(Cart)= 0.00023070 RMS(Int)= 0.00491855 Iteration 9 RMS(Cart)= 0.00014071 RMS(Int)= 0.00495561 Iteration 10 RMS(Cart)= 0.00008582 RMS(Int)= 0.00497830 Iteration 11 RMS(Cart)= 0.00005234 RMS(Int)= 0.00499218 Iteration 12 RMS(Cart)= 0.00003192 RMS(Int)= 0.00500065 Iteration 13 RMS(Cart)= 0.00001947 RMS(Int)= 0.00500582 Iteration 14 RMS(Cart)= 0.00001188 RMS(Int)= 0.00500898 Iteration 15 RMS(Cart)= 0.00000724 RMS(Int)= 0.00501091 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.00501208 Iteration 17 RMS(Cart)= 0.00000269 RMS(Int)= 0.00501280 Iteration 18 RMS(Cart)= 0.00000164 RMS(Int)= 0.00501324 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00501350 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.00501366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111338 0.275873 -0.006700 2 6 0 1.246508 0.859620 0.410126 3 6 0 2.089940 0.641309 1.649764 4 1 0 3.018003 1.209466 1.481530 5 6 0 2.470562 -0.816467 1.987005 6 1 0 2.858678 -1.333384 1.100850 7 1 0 3.247792 -0.837296 2.758815 8 1 0 1.627430 -1.403997 2.362686 9 14 0 1.359652 1.608692 3.148048 10 6 0 -0.242590 0.826471 3.782627 11 1 0 -0.622481 1.372573 4.654495 12 1 0 -1.017800 0.858983 3.009335 13 1 0 -0.112486 -0.220810 4.078564 14 6 0 1.015765 3.393550 2.615221 15 1 0 0.618362 3.981096 3.451116 16 1 0 1.923110 3.897665 2.261379 17 1 0 0.281580 3.422347 1.802021 18 6 0 2.657883 1.612668 4.531330 19 6 0 3.882362 2.288241 4.361824 20 6 0 4.858434 2.295436 5.358548 21 6 0 4.632181 1.622406 6.561129 22 6 0 3.427719 0.945908 6.756123 23 6 0 2.456617 0.943169 5.752041 24 1 0 1.525312 0.409913 5.928607 25 1 0 3.243050 0.420539 7.690026 26 1 0 5.389832 1.626690 7.340665 27 1 0 5.793638 2.826694 5.199093 28 1 0 4.082071 2.824204 3.435204 29 6 0 -0.678288 -0.849645 0.604102 30 1 0 -1.732879 -0.562304 0.714584 31 1 0 -0.666490 -1.735641 -0.046614 32 1 0 -0.312999 -1.151686 1.586462 33 1 0 -0.307613 0.653891 -0.940679 34 1 0 1.590393 1.690470 -0.207865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342801 0.000000 3 C 2.606201 1.515170 0.000000 4 H 3.396340 2.099641 1.101094 0.000000 5 C 3.276279 2.606554 1.543928 2.158611 0.000000 6 H 3.371091 2.808106 2.188990 2.576119 1.096863 7 H 4.327189 3.521506 2.181029 2.423530 1.095542 8 H 3.276353 3.013562 2.214825 3.088741 1.094166 9 Si 3.645152 2.840797 1.927175 2.384699 2.909215 10 C 3.845442 3.686770 3.166083 4.009139 3.644817 11 H 4.844377 4.665931 4.113439 4.831919 4.634038 12 H 3.272834 3.447170 3.399097 4.329518 4.002619 13 H 4.121429 4.058526 3.390132 4.311640 3.376620 14 C 4.172813 3.366970 3.108182 3.172450 4.498370 15 H 5.093353 4.402931 4.069962 4.161668 5.347044 16 H 4.641560 3.621415 3.317493 3.005556 4.753738 17 H 3.633285 3.071812 3.320772 3.533775 4.774244 18 C 5.372675 4.420790 3.093464 3.097344 3.522694 19 C 6.111812 4.960302 3.644232 3.194834 4.155978 20 C 7.443080 6.292413 4.914852 4.426939 5.172347 21 C 8.086257 7.062539 5.616675 5.345878 5.616343 22 C 7.561951 6.710947 5.287469 5.297043 5.173645 23 C 6.253696 5.477901 4.129678 4.315476 4.155960 24 H 6.102882 5.543790 4.322134 4.758561 4.234823 25 H 8.310725 7.561476 6.153305 6.262466 5.886542 26 H 9.147184 8.110974 6.651813 6.334754 6.569081 27 H 8.117604 6.890571 5.575932 4.913232 5.884977 28 H 5.840155 4.588148 3.452740 2.748902 4.236594 29 C 1.504453 2.581483 3.313524 4.321156 3.439299 30 H 2.150332 3.315314 4.115482 5.128182 4.399155 31 H 2.157034 3.256309 4.015656 4.958262 3.849881 32 H 2.180861 2.803780 2.998825 4.084315 2.832140 33 H 1.091207 2.069369 3.529705 4.151564 4.295526 34 H 2.056491 1.091092 2.191135 2.263513 3.446286 6 7 8 9 10 6 H 0.000000 7 H 1.773799 0.000000 8 H 1.764423 1.761716 0.000000 9 Si 3.885088 3.114391 3.124867 0.000000 10 C 4.634087 3.999884 3.238548 1.892549 0.000000 11 H 5.662956 4.843154 4.245448 2.500798 1.096677 12 H 4.845190 4.597325 3.540689 2.496714 1.095439 13 H 4.351139 3.662412 2.715046 2.525892 1.096039 14 C 5.294673 4.785669 4.842971 1.894171 3.088073 15 H 6.227878 5.532638 5.585886 2.503930 3.286761 16 H 5.439301 4.941870 5.310867 2.518544 4.054218 17 H 5.454361 5.278109 5.041752 2.502673 3.306982 18 C 4.526338 3.080930 3.855531 1.897074 3.096999 19 C 4.979764 3.569496 4.765909 2.880816 4.414461 20 C 5.940989 4.377989 5.753293 4.195164 5.537312 21 C 6.457295 4.735426 5.984527 4.728504 5.667184 22 C 6.123814 4.380715 5.297677 4.211222 4.725157 23 C 5.194028 3.571472 4.205290 2.902935 3.343340 24 H 5.303224 3.817073 4.002061 3.032495 2.811446 25 H 6.829439 5.089108 5.858303 5.058504 5.251879 26 H 7.355547 5.626092 6.936931 5.815558 6.710005 27 H 6.535735 5.085382 6.580368 5.034932 6.514853 28 H 4.922544 3.815771 5.005321 2.995244 4.776435 29 C 3.604288 4.478510 2.952331 4.082681 3.619699 30 H 4.671848 5.390880 3.836191 4.494298 3.682736 31 H 3.728980 4.898884 3.343170 5.049324 4.626791 32 H 3.213778 3.761979 2.105101 3.585526 2.956552 33 H 4.259402 5.343295 4.346437 4.517643 4.726904 34 H 3.530577 4.235300 4.023038 3.364830 4.475528 11 12 13 14 15 11 H 0.000000 12 H 1.768220 0.000000 13 H 1.769368 1.768840 0.000000 14 C 3.305577 3.273338 4.059301 0.000000 15 H 3.129250 3.552434 4.310899 1.096294 0.000000 16 H 4.310816 4.294412 4.940410 1.096636 1.767711 17 H 3.627052 3.117183 4.313992 1.095970 1.773453 18 C 3.291444 4.049093 3.352847 3.088620 3.306956 19 C 4.606269 5.280491 4.725927 3.534078 3.787986 20 C 5.602481 6.489400 5.716634 4.847454 4.945498 21 C 5.595457 6.717167 5.663254 5.637873 5.598780 22 C 4.582903 5.814517 4.589510 5.381036 5.294141 23 C 3.296944 4.427311 3.279583 4.233209 4.231127 24 H 2.676395 3.897593 2.550070 4.487790 4.440030 25 H 5.006310 6.344757 4.971279 6.289137 6.126574 26 H 6.589992 7.772228 6.658083 6.677132 6.590807 27 H 6.601336 7.420418 6.739819 5.461300 5.583148 28 H 5.072151 5.481982 5.223057 3.224711 3.651839 29 C 4.620287 2.969819 3.575955 4.991906 5.755246 30 H 4.527652 2.792361 3.749487 5.178440 5.801674 31 H 5.635899 4.024217 4.429303 6.018633 6.823932 32 H 3.985033 2.562050 2.667828 4.845940 5.539839 33 H 5.649922 4.018587 5.098624 4.679902 5.587091 34 H 5.351675 4.224266 4.992621 3.346714 4.424924 16 17 18 19 20 16 H 0.000000 17 H 1.769621 0.000000 18 C 3.303601 4.046095 0.000000 19 C 3.292534 4.561186 1.408716 0.000000 20 C 4.558039 5.904778 2.448037 1.395073 0.000000 21 C 5.568098 6.694522 2.831612 2.417128 1.396553 22 C 5.583856 6.369778 2.446818 2.782306 2.412756 23 C 4.604171 5.145849 1.406723 2.403054 2.784275 24 H 5.076536 5.258359 2.163728 3.396853 3.871675 25 H 6.580490 7.242220 3.426507 3.869620 3.400073 26 H 6.555504 7.745657 3.918686 3.403470 2.158331 27 H 4.975754 6.502129 3.428225 2.154977 1.087321 28 H 2.681659 4.179568 2.167400 1.088928 2.140465 29 C 5.661342 4.539414 5.711055 6.690765 7.946797 30 H 5.970775 4.595434 6.211026 7.277286 8.554442 31 H 6.615663 5.560677 6.574207 7.504532 8.717232 32 H 5.563420 4.617550 5.013984 6.093995 7.270144 33 H 5.074581 3.941307 6.297325 6.952951 8.310413 34 H 3.328600 2.958384 4.858556 5.147087 6.483134 21 22 23 24 25 21 C 0.000000 22 C 1.395136 0.000000 23 C 2.418484 1.396864 0.000000 24 H 3.394534 2.142714 1.087596 0.000000 25 H 2.156057 1.087331 2.155785 2.460352 0.000000 26 H 1.087074 2.157555 3.405096 4.290567 2.487072 27 H 2.157413 3.399893 3.871579 4.958994 4.301143 28 H 3.393869 3.871005 3.398253 4.310786 4.958334 29 C 8.354537 7.611220 6.288329 5.898534 8.197596 30 H 8.914540 8.087439 6.722670 6.224713 8.624537 31 H 9.111238 8.380363 7.110149 6.716447 8.932481 32 H 7.543056 6.717013 5.423212 4.967112 7.236772 33 H 9.034196 8.560300 7.246871 7.113805 9.335455 34 H 7.421346 7.240668 6.068713 6.268999 8.168273 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289162 2.457798 0.000000 29 C 9.398702 8.747299 6.646301 0.000000 30 H 9.971442 9.393859 7.258364 1.098605 0.000000 31 H 10.127003 9.490289 7.447420 1.099345 1.758786 32 H 8.564608 8.134471 6.208235 1.090733 1.767372 33 H 10.098905 8.924300 6.567186 2.187319 2.500081 34 H 8.451042 6.942151 4.556946 3.501198 4.119471 31 32 33 34 31 H 0.000000 32 H 1.770000 0.000000 33 H 2.576432 3.105894 0.000000 34 H 4.105820 3.862689 2.283406 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1940782 0.3262606 0.3233412 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.8001868827 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007309 -0.008959 -0.004331 Rot= 1.000000 0.000277 0.000324 -0.000089 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) = -796.935748563 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 0.000826585 -0.001567756 -0.001153741 2 6 -0.002469545 0.002569489 0.002201557 3 6 -0.002182060 0.003487152 0.001664347 4 1 0.002294539 -0.004376467 -0.001598276 5 6 0.001224670 0.001304087 -0.001161830 6 1 0.000071854 -0.000120114 0.000041102 7 1 0.000012613 -0.000019721 -0.000036466 8 1 -0.000372791 0.000351396 -0.000202894 9 14 -0.001061921 -0.000694463 0.000549078 10 6 -0.000218742 0.000369680 0.000401216 11 1 -0.000052446 -0.000042042 0.000069824 12 1 0.000149393 0.000115198 0.000181204 13 1 0.000027089 0.000010971 0.000006856 14 6 0.000059360 0.000015866 -0.000097745 15 1 0.000059092 -0.000044709 0.000036280 16 1 -0.000003057 0.000067553 0.000002651 17 1 0.000048735 -0.000036561 0.000053762 18 6 0.000038690 0.000031602 -0.000029505 19 6 0.000008974 -0.000026149 0.000050725 20 6 0.000020993 -0.000002174 -0.000004138 21 6 0.000004561 -0.000002601 -0.000006003 22 6 -0.000011781 -0.000004328 -0.000015669 23 6 -0.000005181 -0.000023368 0.000014346 24 1 -0.000001273 0.000002397 0.000004635 25 1 -0.000004935 -0.000004071 0.000001022 26 1 -0.000006321 -0.000002629 0.000001028 27 1 -0.000003750 -0.000002922 0.000006758 28 1 0.000024575 0.000026003 0.000009160 29 6 0.000471557 -0.000424255 -0.000379527 30 1 0.000052155 0.000008833 -0.000000398 31 1 -0.000040055 -0.000012263 0.000019602 32 1 0.000197475 -0.000124151 -0.000015411 33 1 0.000036820 -0.000034381 -0.000018785 34 1 0.000804127 -0.000795102 -0.000594765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376467 RMS 0.000875483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003511469 RMS 0.000523506 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 --- 0.00107 0.00110 0.00114 0.00163 0.00215 Eigenvalues --- 0.00259 0.01124 0.01298 0.01863 0.01992 Eigenvalues --- 0.02072 0.02138 0.02145 0.02254 0.02348 Eigenvalues --- 0.02372 0.02472 0.02552 0.02900 0.03018 Eigenvalues --- 0.03272 0.03539 0.03852 0.04428 0.04741 Eigenvalues --- 0.05088 0.05122 0.05363 0.05458 0.05558 Eigenvalues --- 0.06919 0.06982 0.08295 0.09700 0.11732 Eigenvalues --- 0.11875 0.12945 0.13517 0.13651 0.14203 Eigenvalues --- 0.14653 0.14841 0.15169 0.15397 0.15518 Eigenvalues --- 0.15940 0.15990 0.15996 0.16028 0.16101 Eigenvalues --- 0.16144 0.16349 0.16482 0.16707 0.17300 Eigenvalues --- 0.18043 0.18837 0.19237 0.19752 0.20013 Eigenvalues --- 0.20365 0.21933 0.22015 0.23278 0.27805 Eigenvalues --- 0.28559 0.32545 0.33591 0.33784 0.33846 Eigenvalues --- 0.33855 0.33954 0.34069 0.34092 0.34108 Eigenvalues --- 0.34176 0.34247 0.34350 0.34533 0.34683 Eigenvalues --- 0.34783 0.34976 0.35122 0.35129 0.35144 Eigenvalues --- 0.35161 0.35179 0.41122 0.41195 0.41417 Eigenvalues --- 0.43155 0.45661 0.45846 0.46656 0.61235 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.44525820D-04 EMin= 1.07114258D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02208198 RMS(Int)= 0.00030723 Iteration 2 RMS(Cart)= 0.00042255 RMS(Int)= 0.00005131 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005131 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000421 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 0.00012 0.00000 -0.00005 -0.00005 2.53748 R2 2.84300 -0.00008 0.00000 -0.00035 -0.00035 2.84266 R3 2.06208 -0.00001 0.00000 -0.00015 -0.00015 2.06193 R4 2.86326 -0.00004 0.00000 0.00144 0.00144 2.86470 R5 2.06187 -0.00002 0.00000 -0.00004 -0.00004 2.06182 R6 2.08077 -0.00008 0.00000 0.00004 0.00004 2.08080 R7 2.91760 -0.00150 0.00000 -0.00020 -0.00020 2.91740 R8 3.64183 0.00118 0.00000 0.00084 0.00084 3.64267 R9 2.07277 0.00005 0.00000 -0.00010 -0.00010 2.07267 R10 2.07027 -0.00002 0.00000 0.00006 0.00006 2.07033 R11 2.06767 0.00003 0.00000 0.00002 0.00002 2.06769 R12 3.57640 0.00011 0.00000 -0.00007 -0.00007 3.57633 R13 3.57946 -0.00003 0.00000 -0.00014 -0.00014 3.57932 R14 3.58495 0.00007 0.00000 0.00081 0.00081 3.58576 R15 2.07242 0.00005 0.00000 0.00014 0.00014 2.07256 R16 2.07008 -0.00023 0.00000 -0.00053 -0.00053 2.06955 R17 2.07121 0.00000 0.00000 -0.00004 -0.00004 2.07118 R18 2.07169 -0.00002 0.00000 0.00002 0.00002 2.07171 R19 2.07234 0.00003 0.00000 -0.00007 -0.00007 2.07227 R20 2.07108 -0.00007 0.00000 0.00001 0.00001 2.07110 R21 2.66209 0.00004 0.00000 -0.00010 -0.00010 2.66199 R22 2.65832 0.00002 0.00000 0.00018 0.00018 2.65850 R23 2.63631 0.00000 0.00000 0.00014 0.00014 2.63645 R24 2.05778 0.00001 0.00000 -0.00001 -0.00001 2.05776 R25 2.63910 -0.00001 0.00000 -0.00015 -0.00015 2.63895 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63642 0.00000 0.00000 0.00008 0.00008 2.63650 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63969 -0.00002 0.00000 -0.00013 -0.00013 2.63956 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R31 2.05526 0.00000 0.00000 -0.00002 -0.00002 2.05524 R32 2.07606 -0.00005 0.00000 0.00011 0.00011 2.07618 R33 2.07746 0.00000 0.00000 -0.00007 -0.00007 2.07739 R34 2.06119 0.00009 0.00000 0.00013 0.00013 2.06131 A1 2.26908 -0.00050 0.00000 -0.00229 -0.00232 2.26676 A2 2.02602 0.00025 0.00000 0.00134 0.00132 2.02733 A3 1.98794 0.00024 0.00000 0.00073 0.00070 1.98865 A4 2.29417 -0.00034 0.00000 -0.00338 -0.00349 2.29067 A5 2.00607 0.00042 0.00000 0.00211 0.00200 2.00807 A6 1.97977 0.00004 0.00000 0.00330 0.00319 1.98297 A7 1.84401 0.00046 0.00000 0.00220 0.00170 1.84572 A8 2.03979 -0.00142 0.00000 -0.01463 -0.01483 2.02496 A9 1.93136 0.00146 0.00000 0.02107 0.02107 1.95244 A10 1.88892 -0.00166 0.00000 -0.02437 -0.02445 1.86447 A11 1.75093 0.00132 0.00000 0.01300 0.01296 1.76390 A12 1.97965 0.00013 0.00000 0.00446 0.00457 1.98422 A13 1.93450 0.00031 0.00000 -0.00019 -0.00019 1.93430 A14 1.92488 0.00016 0.00000 0.00263 0.00263 1.92751 A15 1.97364 -0.00081 0.00000 -0.00346 -0.00346 1.97018 A16 1.88512 -0.00012 0.00000 -0.00008 -0.00008 1.88504 A17 1.87234 0.00017 0.00000 -0.00065 -0.00065 1.87169 A18 1.86981 0.00032 0.00000 0.00185 0.00185 1.87167 A19 1.95414 0.00086 0.00000 0.01352 0.01352 1.96766 A20 1.89980 -0.00028 0.00000 -0.00411 -0.00413 1.89567 A21 1.88454 -0.00033 0.00000 -0.00501 -0.00501 1.87953 A22 1.90719 -0.00023 0.00000 -0.00147 -0.00147 1.90572 A23 1.91318 -0.00028 0.00000 -0.00384 -0.00383 1.90935 A24 1.90433 0.00024 0.00000 0.00068 0.00066 1.90498 A25 1.93266 0.00010 0.00000 -0.00281 -0.00281 1.92985 A26 1.92853 -0.00005 0.00000 0.00181 0.00181 1.93034 A27 1.96597 -0.00004 0.00000 0.00089 0.00089 1.96686 A28 1.87685 -0.00004 0.00000 -0.00027 -0.00027 1.87658 A29 1.87787 -0.00004 0.00000 -0.00009 -0.00009 1.87778 A30 1.87860 0.00007 0.00000 0.00046 0.00046 1.87906 A31 1.93514 -0.00010 0.00000 0.00054 0.00054 1.93568 A32 1.95381 0.00011 0.00000 0.00027 0.00027 1.95407 A33 1.93382 -0.00004 0.00000 -0.00093 -0.00093 1.93289 A34 1.87505 -0.00002 0.00000 0.00013 0.00013 1.87518 A35 1.88476 0.00007 0.00000 0.00025 0.00025 1.88502 A36 1.87840 -0.00001 0.00000 -0.00025 -0.00025 1.87815 A37 2.10377 0.00011 0.00000 0.00096 0.00096 2.10474 A38 2.13393 -0.00008 0.00000 -0.00066 -0.00066 2.13327 A39 2.04544 -0.00003 0.00000 -0.00031 -0.00031 2.04513 A40 2.12311 0.00001 0.00000 0.00017 0.00017 2.12328 A41 2.09191 0.00003 0.00000 0.00006 0.00006 2.09197 A42 2.06816 -0.00004 0.00000 -0.00023 -0.00023 2.06793 A43 2.09369 0.00000 0.00000 0.00004 0.00004 2.09373 A44 2.09384 0.00000 0.00000 -0.00015 -0.00015 2.09369 A45 2.09565 0.00000 0.00000 0.00011 0.00011 2.09576 A46 2.08737 0.00000 0.00000 -0.00012 -0.00012 2.08725 A47 2.09750 0.00000 0.00000 0.00017 0.00017 2.09766 A48 2.09832 0.00000 0.00000 -0.00005 -0.00005 2.09827 A49 2.09517 0.00001 0.00000 0.00003 0.00003 2.09520 A50 2.09550 0.00000 0.00000 -0.00002 -0.00002 2.09548 A51 2.09251 -0.00001 0.00000 -0.00001 -0.00001 2.09250 A52 2.12159 0.00001 0.00000 0.00019 0.00019 2.12178 A53 2.09064 0.00000 0.00000 0.00010 0.00010 2.09074 A54 2.07095 -0.00001 0.00000 -0.00029 -0.00029 2.07067 A55 1.92729 0.00002 0.00000 0.00265 0.00265 1.92993 A56 1.93584 0.00005 0.00000 -0.00249 -0.00249 1.93335 A57 1.97910 -0.00009 0.00000 0.00024 0.00024 1.97933 A58 1.85524 -0.00002 0.00000 -0.00012 -0.00012 1.85512 A59 1.87899 0.00010 0.00000 0.00046 0.00046 1.87945 A60 1.88213 -0.00006 0.00000 -0.00075 -0.00075 1.88138 D1 -0.05282 0.00008 0.00000 -0.00246 -0.00248 -0.05530 D2 -3.10182 -0.00161 0.00000 -0.03208 -0.03207 -3.13388 D3 3.10878 0.00049 0.00000 0.01198 0.01197 3.12075 D4 0.05978 -0.00120 0.00000 -0.01763 -0.01762 0.04217 D5 2.23456 0.00014 0.00000 -0.00344 -0.00344 2.23112 D6 -1.99657 0.00017 0.00000 -0.00348 -0.00348 -2.00005 D7 0.12417 0.00006 0.00000 -0.00613 -0.00613 0.11804 D8 -0.92669 -0.00026 0.00000 -0.01763 -0.01762 -0.94431 D9 1.12536 -0.00023 0.00000 -0.01766 -0.01766 1.10770 D10 -3.03708 -0.00034 0.00000 -0.02031 -0.02031 -3.05739 D11 2.96706 -0.00351 0.00000 0.00000 0.00000 2.96706 D12 0.86555 -0.00085 0.00000 0.03870 0.03870 0.90425 D13 -1.43590 -0.00117 0.00000 0.02471 0.02480 -1.41110 D14 -0.26604 -0.00182 0.00000 0.02922 0.02921 -0.23684 D15 -2.36755 0.00084 0.00000 0.06792 0.06791 -2.29964 D16 1.61418 0.00052 0.00000 0.05394 0.05401 1.66819 D17 0.83927 -0.00089 0.00000 0.00778 0.00792 0.84719 D18 2.92606 -0.00074 0.00000 0.00926 0.00940 2.93546 D19 -1.26397 -0.00076 0.00000 0.01116 0.01128 -1.25268 D20 -1.23827 0.00071 0.00000 0.03313 0.03301 -1.20526 D21 0.84852 0.00085 0.00000 0.03461 0.03449 0.88301 D22 2.94168 0.00083 0.00000 0.03650 0.03637 2.97805 D23 3.11841 0.00002 0.00000 0.02943 0.02943 -3.13534 D24 -1.07798 0.00017 0.00000 0.03092 0.03091 -1.04707 D25 1.01517 0.00015 0.00000 0.03281 0.03280 1.04797 D26 1.25520 -0.00070 0.00000 -0.00261 -0.00259 1.25261 D27 -0.85518 -0.00078 0.00000 -0.00664 -0.00661 -0.86179 D28 -2.92033 -0.00073 0.00000 -0.00235 -0.00235 -2.92268 D29 -3.08701 0.00094 0.00000 0.01323 0.01327 -3.07374 D30 1.08580 0.00087 0.00000 0.00921 0.00925 1.09505 D31 -0.97935 0.00091 0.00000 0.01349 0.01352 -0.96584 D32 -1.07681 -0.00019 0.00000 -0.00596 -0.00601 -1.08282 D33 3.09599 -0.00026 0.00000 -0.00998 -0.01003 3.08597 D34 1.03084 -0.00022 0.00000 -0.00570 -0.00576 1.02508 D35 3.10899 -0.00006 0.00000 -0.01906 -0.01907 3.08992 D36 -1.09654 -0.00008 0.00000 -0.02003 -0.02004 -1.11658 D37 1.00523 -0.00005 0.00000 -0.01757 -0.01757 0.98766 D38 -1.06810 0.00000 0.00000 -0.01650 -0.01649 -1.08459 D39 1.00956 -0.00003 0.00000 -0.01747 -0.01746 0.99209 D40 3.11133 0.00000 0.00000 -0.01500 -0.01500 3.09633 D41 1.01803 -0.00002 0.00000 -0.01888 -0.01888 0.99915 D42 3.09569 -0.00004 0.00000 -0.01985 -0.01985 3.07583 D43 -1.08573 -0.00001 0.00000 -0.01739 -0.01739 -1.10311 D44 -3.12033 0.00039 0.00000 0.00393 0.00392 -3.11640 D45 -1.02670 0.00037 0.00000 0.00464 0.00463 -1.02207 D46 1.07027 0.00040 0.00000 0.00387 0.00386 1.07413 D47 1.02391 -0.00035 0.00000 -0.00919 -0.00919 1.01472 D48 3.11753 -0.00037 0.00000 -0.00848 -0.00848 3.10905 D49 -1.06868 -0.00034 0.00000 -0.00926 -0.00925 -1.07793 D50 -1.06768 -0.00002 0.00000 -0.00405 -0.00405 -1.07172 D51 1.02594 -0.00004 0.00000 -0.00333 -0.00333 1.02261 D52 3.12291 -0.00001 0.00000 -0.00411 -0.00411 3.11881 D53 1.14416 -0.00035 0.00000 -0.00157 -0.00157 1.14259 D54 -1.98705 -0.00034 0.00000 -0.00066 -0.00067 -1.98771 D55 -3.00597 0.00033 0.00000 0.00950 0.00950 -2.99647 D56 0.14600 0.00034 0.00000 0.01040 0.01041 0.15641 D57 -0.91809 0.00003 0.00000 0.00581 0.00581 -0.91228 D58 2.23389 0.00004 0.00000 0.00671 0.00671 2.24060 D59 -3.13072 0.00001 0.00000 0.00080 0.00081 -3.12992 D60 0.01418 0.00002 0.00000 0.00105 0.00105 0.01523 D61 0.00100 0.00000 0.00000 -0.00006 -0.00006 0.00094 D62 -3.13729 0.00001 0.00000 0.00019 0.00019 -3.13710 D63 3.13152 -0.00001 0.00000 -0.00090 -0.00090 3.13062 D64 -0.01257 -0.00001 0.00000 -0.00077 -0.00077 -0.01335 D65 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D66 3.13907 0.00000 0.00000 0.00010 0.00010 3.13917 D67 -0.00112 0.00000 0.00000 0.00011 0.00011 -0.00101 D68 -3.14053 0.00000 0.00000 0.00027 0.00027 -3.14026 D69 3.13721 0.00000 0.00000 -0.00014 -0.00014 3.13708 D70 -0.00220 0.00000 0.00000 0.00003 0.00003 -0.00218 D71 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00016 D72 -3.14032 0.00000 0.00000 0.00005 0.00005 -3.14027 D73 3.13964 0.00000 0.00000 -0.00023 -0.00023 3.13941 D74 -0.00091 0.00000 0.00000 -0.00011 -0.00011 -0.00102 D75 0.00074 0.00000 0.00000 -0.00002 -0.00002 0.00072 D76 -3.14014 0.00000 0.00000 0.00004 0.00004 -3.14010 D77 3.14128 0.00000 0.00000 -0.00014 -0.00014 3.14115 D78 0.00040 0.00000 0.00000 -0.00007 -0.00007 0.00033 D79 -0.00085 0.00000 0.00000 0.00007 0.00007 -0.00078 D80 -3.13996 0.00000 0.00000 -0.00005 -0.00005 -3.14002 D81 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D82 0.00092 0.00000 0.00000 -0.00012 -0.00012 0.00080 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.090413 0.001800 NO RMS Displacement 0.022069 0.001200 NO Predicted change in Energy=-1.763744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121482 0.263680 -0.017753 2 6 0 1.256816 0.849176 0.396077 3 6 0 2.082940 0.651871 1.651722 4 1 0 3.018965 1.207010 1.484001 5 6 0 2.479290 -0.803661 1.979925 6 1 0 2.896850 -1.302682 1.096967 7 1 0 3.237081 -0.824743 2.770864 8 1 0 1.634235 -1.407394 2.324323 9 14 0 1.347623 1.611564 3.153057 10 6 0 -0.253384 0.838827 3.802092 11 1 0 -0.611870 1.380137 4.686023 12 1 0 -1.040977 0.889163 3.042790 13 1 0 -0.130893 -0.212962 4.084931 14 6 0 1.006036 3.396937 2.620742 15 1 0 0.609360 3.985243 3.456461 16 1 0 1.913699 3.899983 2.266318 17 1 0 0.271859 3.425878 1.807530 18 6 0 2.651374 1.611777 4.531733 19 6 0 3.874632 2.289282 4.361548 20 6 0 4.854250 2.292415 5.354916 21 6 0 4.632984 1.613085 6.554788 22 6 0 3.429809 0.934419 6.750496 23 6 0 2.455232 0.935912 5.749877 24 1 0 1.525194 0.400733 5.927226 25 1 0 3.248891 0.404119 7.682348 26 1 0 5.393264 1.614150 7.331762 27 1 0 5.788225 2.825624 5.194802 28 1 0 4.070704 2.830342 3.437123 29 6 0 -0.679032 -0.842261 0.613831 30 1 0 -1.732761 -0.547731 0.713695 31 1 0 -0.668752 -1.741264 -0.018751 32 1 0 -0.319307 -1.126877 1.603496 33 1 0 -0.279861 0.612266 -0.970626 34 1 0 1.630629 1.642625 -0.252874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342775 0.000000 3 C 2.604833 1.515933 0.000000 4 H 3.397138 2.101617 1.101114 0.000000 5 C 3.269433 2.595167 1.543822 2.140091 0.000000 6 H 3.376205 2.794897 2.188717 2.542295 1.096811 7 H 4.320649 3.516116 2.182868 2.414873 1.095571 8 H 3.250574 2.992105 2.212308 3.075505 1.094176 9 Si 3.657082 2.861891 1.927617 2.396412 2.913798 10 C 3.881048 3.725822 3.180795 4.027080 3.672270 11 H 4.889764 4.709304 4.123027 4.844159 4.652656 12 H 3.333086 3.505216 3.427861 4.360501 4.048162 13 H 4.137983 4.081852 3.401397 4.324669 3.404854 14 C 4.190631 3.391624 3.103886 3.184312 4.497349 15 H 5.114511 4.429454 4.066926 4.173172 5.348869 16 H 4.653141 3.638230 3.310076 3.014255 4.746176 17 H 3.654281 3.098666 3.316535 3.546073 4.774042 18 C 5.377317 4.430575 3.088527 3.096389 3.517908 19 C 6.112894 4.965060 3.637916 3.191199 4.145528 20 C 7.441803 6.294009 4.907666 4.419316 5.159136 21 C 8.085347 7.064827 5.609520 5.336931 5.604322 22 C 7.563340 6.716234 5.281230 5.289524 5.165535 23 C 6.258103 5.486976 4.124823 4.311495 4.152016 24 H 6.109989 5.555784 4.319038 4.756435 4.235805 25 H 8.312158 7.566781 6.147299 6.254359 5.879511 26 H 9.144990 8.111666 6.644328 6.324506 6.555854 27 H 8.114571 6.889686 5.568461 4.904972 5.869940 28 H 5.841256 4.592487 3.447404 2.748826 4.226346 29 C 1.504270 2.579900 3.307286 4.316467 3.441323 30 H 2.152120 3.315087 4.108347 5.123611 4.405702 31 H 2.155058 3.254271 4.011158 4.954780 3.844993 32 H 2.180916 2.801216 2.989492 4.074968 2.842237 33 H 1.091126 2.070116 3.530029 4.154656 4.280598 34 H 2.057741 1.091071 2.194006 2.265826 3.419055 6 7 8 9 10 6 H 0.000000 7 H 1.773729 0.000000 8 H 1.763963 1.762952 0.000000 9 Si 3.888501 3.106721 3.143732 0.000000 10 C 4.672017 4.001781 3.285181 1.892510 0.000000 11 H 5.691217 4.831537 4.288699 2.498631 1.096750 12 H 4.908858 4.616622 3.598212 2.497885 1.095160 13 H 4.391202 3.666647 2.764433 2.526518 1.096021 14 C 5.289942 4.777309 4.854287 1.894096 3.086366 15 H 6.225911 5.523670 5.604698 2.504285 3.280811 16 H 5.422333 4.932438 5.315047 2.518653 4.052842 17 H 5.454792 5.271464 5.048135 2.501889 3.308624 18 C 4.511313 3.062734 3.875903 1.897502 3.093129 19 C 4.951339 3.554420 4.778607 2.881931 4.411046 20 C 5.906460 4.359958 5.765551 4.196209 5.532821 21 C 6.426793 4.712709 6.001052 4.729204 5.661573 22 C 6.103364 4.355372 5.319697 4.211364 4.718912 23 C 5.182269 3.547635 4.230785 2.902891 3.337649 24 H 5.302308 3.794071 4.032632 3.032104 2.805612 25 H 6.812074 5.062896 5.881932 5.058381 5.245121 26 H 7.322068 5.603492 6.952301 5.816253 6.704054 27 H 6.495784 5.070403 6.588910 5.036031 6.510610 28 H 4.892458 3.807686 5.013294 2.996878 4.774628 29 C 3.637628 4.470911 2.931956 4.071395 3.629358 30 H 4.706394 5.385909 3.830118 4.483504 3.694495 31 H 3.761741 4.886461 3.302304 5.036625 4.629065 32 H 3.260543 3.755254 2.101097 3.560738 2.949943 33 H 4.246582 5.332225 4.312712 4.544454 4.778166 34 H 3.478537 4.220377 3.993066 3.417809 4.542945 11 12 13 14 15 11 H 0.000000 12 H 1.767881 0.000000 13 H 1.769353 1.768895 0.000000 14 C 3.309152 3.264554 4.058057 0.000000 15 H 3.128866 3.532768 4.309045 1.096303 0.000000 16 H 4.310812 4.289295 4.940043 1.096597 1.767770 17 H 3.640296 3.111965 4.311603 1.095977 1.773632 18 C 3.275091 4.046304 3.357129 3.089631 3.310494 19 C 4.589175 5.278510 4.730959 3.533574 3.789125 20 C 5.581947 6.486042 5.722012 4.848137 4.948625 21 C 5.572705 6.712081 5.668259 5.640355 5.605026 22 C 4.560250 5.808361 4.593508 5.384565 5.302181 23 C 3.276620 4.421989 3.283291 4.236544 4.238564 24 H 2.658356 3.891499 2.552116 4.492170 4.448836 25 H 4.983578 6.337487 4.974448 6.293426 6.135935 26 H 6.566303 7.766618 6.663075 6.679807 6.597407 27 H 6.580995 7.417481 6.745426 5.460908 5.584548 28 H 5.058591 5.482057 5.228266 3.221754 3.648982 29 C 4.639645 3.004775 3.570016 4.983768 5.748504 30 H 4.555487 2.822749 3.747437 5.167034 5.792767 31 H 5.646350 4.053484 4.411939 6.014395 6.819352 32 H 3.984054 2.580076 2.651087 4.822470 5.516310 33 H 5.718176 4.094322 5.124632 4.722907 5.636204 34 H 5.430507 4.308896 5.036141 3.424236 4.504444 16 17 18 19 20 16 H 0.000000 17 H 1.769435 0.000000 18 C 3.303355 4.046521 0.000000 19 C 3.290836 4.560135 1.408665 0.000000 20 C 4.557472 5.904828 2.448175 1.395149 0.000000 21 C 5.569146 6.696423 2.831878 2.417156 1.396474 22 C 5.585787 6.372827 2.446974 2.782193 2.412639 23 C 4.605884 5.148704 1.406820 2.402866 2.784130 24 H 5.079167 5.262532 2.163864 3.396737 3.871513 25 H 6.583099 7.246187 3.426637 3.869510 3.399967 26 H 6.556763 7.747793 3.918946 3.403560 2.158356 27 H 4.974155 6.501092 3.428253 2.154951 1.087317 28 H 2.677235 4.176297 2.167387 1.088921 2.140383 29 C 5.651712 4.532783 5.697707 6.677410 7.932294 30 H 5.957304 4.583072 6.201736 7.266246 8.543774 31 H 6.611677 5.560523 6.555381 7.488301 8.697724 32 H 5.540304 4.595507 4.989964 6.071748 7.247786 33 H 5.108679 3.992363 6.314041 6.964501 8.318322 34 H 3.394425 3.044916 4.892375 5.171711 6.500866 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418480 1.396796 0.000000 24 H 3.394406 2.142464 1.087585 0.000000 25 H 2.156086 1.087335 2.155723 2.460000 0.000000 26 H 1.087068 2.157560 3.405055 4.290347 2.487051 27 H 2.157404 3.399848 3.871429 4.958828 4.301138 28 H 3.393774 3.870879 3.398153 4.310827 4.958212 29 C 8.339137 7.595908 6.274112 5.885220 8.182052 30 H 8.905628 8.080338 6.715923 6.220511 8.618875 31 H 9.086885 8.353453 7.085451 6.690007 8.902669 32 H 7.519832 6.693012 5.398671 4.942714 7.213073 33 H 9.042651 8.572115 7.262964 7.133255 9.347159 34 H 7.440380 7.265383 6.100199 6.304525 8.192705 26 27 28 29 30 26 H 0.000000 27 H 2.488024 0.000000 28 H 4.289114 2.457506 0.000000 29 C 9.382822 8.732931 6.634680 0.000000 30 H 9.962569 9.382168 7.246284 1.098665 0.000000 31 H 10.101331 9.472600 7.436739 1.099306 1.758724 32 H 8.541647 8.113057 6.188212 1.090800 1.767769 33 H 10.105334 8.929341 6.578414 2.187576 2.508674 34 H 8.466696 6.954297 4.580470 3.501482 4.128475 31 32 33 34 31 H 0.000000 32 H 1.769539 0.000000 33 H 2.568347 3.106812 0.000000 34 H 4.097887 3.862448 2.286216 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1872393 0.3262115 0.3239976 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.4339100376 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.004389 0.003549 -0.000965 Rot= 1.000000 -0.000475 -0.000143 -0.000326 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) = -796.935930533 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 0.001432177 -0.001827394 -0.001140612 2 6 -0.002170194 0.002535487 0.001646099 3 6 -0.000402092 0.001341772 0.000550309 4 1 0.001040324 -0.002061024 -0.001048176 5 6 0.000009348 0.000108425 -0.000039040 6 1 0.000025524 -0.000009020 -0.000007262 7 1 0.000005175 -0.000001341 0.000013822 8 1 -0.000080134 -0.000031140 -0.000031215 9 14 0.000023124 -0.000060760 -0.000009224 10 6 -0.000050101 0.000016624 0.000080341 11 1 -0.000004463 -0.000011950 -0.000001716 12 1 0.000001470 0.000012739 -0.000030137 13 1 -0.000007848 -0.000011053 0.000002483 14 6 -0.000045473 0.000020969 0.000026601 15 1 0.000010362 -0.000009620 0.000000048 16 1 0.000005822 -0.000001108 -0.000001469 17 1 0.000013437 0.000010987 0.000000701 18 6 -0.000017937 -0.000032499 0.000017270 19 6 0.000035785 0.000020766 0.000016917 20 6 -0.000020930 0.000020880 -0.000054365 21 6 -0.000038086 -0.000031073 0.000031877 22 6 0.000042223 0.000016008 0.000020276 23 6 -0.000014895 0.000004423 -0.000030654 24 1 -0.000002464 -0.000001319 -0.000001610 25 1 -0.000002965 -0.000007114 -0.000001059 26 1 0.000003819 -0.000000470 -0.000001638 27 1 0.000004059 -0.000006694 0.000011538 28 1 -0.000000683 -0.000003033 0.000001418 29 6 -0.000038197 -0.000025132 -0.000023962 30 1 0.000039630 0.000014121 -0.000000879 31 1 -0.000006346 0.000020485 0.000000758 32 1 0.000116920 0.000040138 0.000041939 33 1 0.000005889 0.000012051 -0.000037851 34 1 0.000087719 -0.000064129 -0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535487 RMS 0.000536189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964708 RMS 0.000241766 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= -1.82D-04 DEPred=-1.76D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 9.9154D-01 4.8246D-01 Trust test= 1.03D+00 RLast= 1.61D-01 DXMaxT set to 5.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00110 0.00114 0.00163 0.00214 Eigenvalues --- 0.00258 0.01088 0.01298 0.01867 0.01992 Eigenvalues --- 0.02072 0.02138 0.02145 0.02253 0.02348 Eigenvalues --- 0.02372 0.02471 0.02546 0.02909 0.03014 Eigenvalues --- 0.03278 0.03539 0.03852 0.04429 0.04713 Eigenvalues --- 0.05082 0.05134 0.05367 0.05458 0.05550 Eigenvalues --- 0.06916 0.06987 0.08294 0.09718 0.11734 Eigenvalues --- 0.11892 0.12939 0.13514 0.13647 0.14217 Eigenvalues --- 0.14663 0.14839 0.15174 0.15394 0.15512 Eigenvalues --- 0.15941 0.15990 0.15996 0.16027 0.16105 Eigenvalues --- 0.16160 0.16364 0.16473 0.16686 0.17310 Eigenvalues --- 0.18035 0.18864 0.19252 0.19748 0.20004 Eigenvalues --- 0.20361 0.21933 0.22014 0.23278 0.27827 Eigenvalues --- 0.28428 0.32541 0.33585 0.33784 0.33843 Eigenvalues --- 0.33853 0.33959 0.34069 0.34092 0.34109 Eigenvalues --- 0.34175 0.34245 0.34351 0.34537 0.34681 Eigenvalues --- 0.34783 0.34976 0.35122 0.35129 0.35144 Eigenvalues --- 0.35161 0.35179 0.40960 0.41194 0.41414 Eigenvalues --- 0.43156 0.45661 0.45846 0.46656 0.61244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.43417658D-06 EMin= 1.07210680D-03 Quartic linear search produced a step of 0.06869. Iteration 1 RMS(Cart)= 0.00491783 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 -0.00018 0.00000 -0.00022 -0.00022 2.53725 R2 2.84266 -0.00008 -0.00002 -0.00005 -0.00008 2.84258 R3 2.06193 0.00003 -0.00001 0.00008 0.00007 2.06200 R4 2.86470 -0.00003 0.00010 0.00021 0.00031 2.86501 R5 2.06182 -0.00002 0.00000 -0.00008 -0.00009 2.06174 R6 2.08080 0.00000 0.00000 -0.00005 -0.00005 2.08076 R7 2.91740 -0.00008 -0.00001 0.00005 0.00004 2.91744 R8 3.64267 0.00006 0.00006 -0.00006 0.00000 3.64266 R9 2.07267 0.00002 -0.00001 0.00009 0.00008 2.07275 R10 2.07033 0.00001 0.00000 0.00011 0.00011 2.07044 R11 2.06769 0.00007 0.00000 0.00006 0.00006 2.06776 R12 3.57633 0.00007 -0.00001 0.00038 0.00037 3.57670 R13 3.57932 0.00002 -0.00001 0.00016 0.00015 3.57947 R14 3.58576 0.00000 0.00006 -0.00005 0.00000 3.58576 R15 2.07256 -0.00001 0.00001 -0.00003 -0.00002 2.07254 R16 2.06955 0.00002 -0.00004 0.00012 0.00009 2.06964 R17 2.07118 0.00001 0.00000 0.00002 0.00002 2.07120 R18 2.07171 -0.00001 0.00000 0.00000 0.00000 2.07171 R19 2.07227 0.00000 -0.00001 0.00000 -0.00001 2.07226 R20 2.07110 -0.00001 0.00000 -0.00003 -0.00003 2.07107 R21 2.66199 0.00002 -0.00001 0.00005 0.00004 2.66203 R22 2.65850 -0.00002 0.00001 -0.00006 -0.00004 2.65846 R23 2.63645 -0.00003 0.00001 -0.00006 -0.00005 2.63640 R24 2.05776 0.00000 0.00000 -0.00002 -0.00002 2.05774 R25 2.63895 0.00003 -0.00001 0.00005 0.00004 2.63899 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63650 -0.00003 0.00001 -0.00005 -0.00004 2.63646 R28 2.05426 0.00000 0.00000 0.00001 0.00000 2.05427 R29 2.63956 0.00003 -0.00001 0.00006 0.00005 2.63961 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05524 0.00000 0.00000 0.00001 0.00001 2.05525 R32 2.07618 -0.00003 0.00001 -0.00008 -0.00007 2.07610 R33 2.07739 -0.00002 -0.00001 -0.00015 -0.00015 2.07723 R34 2.06131 0.00007 0.00001 0.00006 0.00006 2.06138 A1 2.26676 -0.00030 -0.00016 -0.00095 -0.00111 2.26565 A2 2.02733 0.00014 0.00009 0.00039 0.00048 2.02781 A3 1.98865 0.00016 0.00005 0.00062 0.00067 1.98932 A4 2.29067 -0.00026 -0.00024 -0.00047 -0.00072 2.28996 A5 2.00807 0.00024 0.00014 0.00064 0.00076 2.00883 A6 1.98297 0.00007 0.00022 -0.00002 0.00019 1.98315 A7 1.84572 0.00003 0.00012 -0.00052 -0.00044 1.84528 A8 2.02496 -0.00028 -0.00102 0.00018 -0.00085 2.02411 A9 1.95244 0.00030 0.00145 0.00007 0.00152 1.95395 A10 1.86447 -0.00065 -0.00168 0.00026 -0.00142 1.86305 A11 1.76390 0.00073 0.00089 0.00088 0.00176 1.76566 A12 1.98422 -0.00005 0.00031 -0.00074 -0.00042 1.98380 A13 1.93430 0.00001 -0.00001 -0.00004 -0.00005 1.93425 A14 1.92751 0.00001 0.00018 0.00001 0.00019 1.92770 A15 1.97018 -0.00004 -0.00024 0.00003 -0.00021 1.96997 A16 1.88504 -0.00001 -0.00001 -0.00021 -0.00021 1.88483 A17 1.87169 0.00000 -0.00004 -0.00002 -0.00007 1.87162 A18 1.87167 0.00003 0.00013 0.00022 0.00035 1.87202 A19 1.96766 0.00002 0.00093 -0.00009 0.00084 1.96850 A20 1.89567 0.00002 -0.00028 0.00074 0.00046 1.89613 A21 1.87953 -0.00001 -0.00034 0.00029 -0.00006 1.87947 A22 1.90572 -0.00003 -0.00010 -0.00066 -0.00076 1.90496 A23 1.90935 0.00001 -0.00026 0.00027 0.00001 1.90936 A24 1.90498 -0.00001 0.00005 -0.00056 -0.00051 1.90447 A25 1.92985 0.00002 -0.00019 -0.00009 -0.00028 1.92957 A26 1.93034 -0.00004 0.00012 -0.00046 -0.00034 1.93000 A27 1.96686 0.00002 0.00006 0.00056 0.00062 1.96748 A28 1.87658 0.00001 -0.00002 -0.00001 -0.00003 1.87655 A29 1.87778 -0.00001 -0.00001 -0.00001 -0.00002 1.87776 A30 1.87906 0.00001 0.00003 0.00000 0.00003 1.87909 A31 1.93568 -0.00001 0.00004 -0.00038 -0.00034 1.93534 A32 1.95407 -0.00001 0.00002 -0.00001 0.00001 1.95408 A33 1.93289 0.00002 -0.00006 0.00041 0.00034 1.93323 A34 1.87518 0.00001 0.00001 -0.00002 -0.00001 1.87517 A35 1.88502 0.00000 0.00002 0.00002 0.00004 1.88506 A36 1.87815 -0.00001 -0.00002 -0.00002 -0.00004 1.87811 A37 2.10474 -0.00002 0.00007 -0.00032 -0.00025 2.10449 A38 2.13327 0.00002 -0.00005 0.00028 0.00024 2.13351 A39 2.04513 0.00001 -0.00002 0.00004 0.00002 2.04514 A40 2.12328 0.00000 0.00001 -0.00002 -0.00001 2.12327 A41 2.09197 0.00000 0.00000 -0.00002 -0.00002 2.09195 A42 2.06793 0.00000 -0.00002 0.00004 0.00003 2.06796 A43 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09373 A44 2.09369 0.00001 -0.00001 0.00009 0.00008 2.09376 A45 2.09576 -0.00001 0.00001 -0.00008 -0.00007 2.09569 A46 2.08725 0.00001 -0.00001 0.00003 0.00002 2.08727 A47 2.09766 -0.00001 0.00001 -0.00005 -0.00004 2.09763 A48 2.09827 0.00000 0.00000 0.00002 0.00002 2.09829 A49 2.09520 0.00000 0.00000 -0.00001 -0.00001 2.09519 A50 2.09548 0.00000 0.00000 0.00000 0.00000 2.09549 A51 2.09250 0.00000 0.00000 0.00001 0.00001 2.09251 A52 2.12178 0.00000 0.00001 -0.00002 -0.00001 2.12177 A53 2.09074 0.00000 0.00001 -0.00002 -0.00002 2.09072 A54 2.07067 0.00000 -0.00002 0.00004 0.00002 2.07069 A55 1.92993 0.00001 0.00018 0.00006 0.00024 1.93018 A56 1.93335 0.00003 -0.00017 0.00022 0.00004 1.93339 A57 1.97933 -0.00016 0.00002 -0.00113 -0.00111 1.97822 A58 1.85512 0.00001 -0.00001 0.00033 0.00032 1.85544 A59 1.87945 0.00007 0.00003 0.00023 0.00026 1.87971 A60 1.88138 0.00005 -0.00005 0.00039 0.00034 1.88173 D1 -0.05530 0.00050 -0.00017 0.00443 0.00426 -0.05104 D2 -3.13388 -0.00052 -0.00220 0.00124 -0.00096 -3.13484 D3 3.12075 0.00050 0.00082 0.00185 0.00267 3.12342 D4 0.04217 -0.00052 -0.00121 -0.00134 -0.00255 0.03962 D5 2.23112 -0.00003 -0.00024 -0.00909 -0.00932 2.22179 D6 -2.00005 0.00001 -0.00024 -0.00851 -0.00875 -2.00880 D7 0.11804 -0.00002 -0.00042 -0.00864 -0.00906 0.10898 D8 -0.94431 -0.00004 -0.00121 -0.00656 -0.00777 -0.95208 D9 1.10770 0.00000 -0.00121 -0.00598 -0.00719 1.10051 D10 -3.05739 -0.00002 -0.00140 -0.00611 -0.00750 -3.06489 D11 2.96706 -0.00196 0.00000 0.00000 0.00000 2.96706 D12 0.90425 -0.00101 0.00266 -0.00007 0.00258 0.90684 D13 -1.41110 -0.00097 0.00170 0.00078 0.00249 -1.40861 D14 -0.23684 -0.00095 0.00201 0.00317 0.00518 -0.23166 D15 -2.29964 0.00001 0.00466 0.00310 0.00776 -2.29188 D16 1.66819 0.00005 0.00371 0.00395 0.00767 1.67586 D17 0.84719 -0.00023 0.00054 0.00542 0.00597 0.85316 D18 2.93546 -0.00022 0.00065 0.00514 0.00580 2.94126 D19 -1.25268 -0.00021 0.00078 0.00546 0.00624 -1.24644 D20 -1.20526 0.00036 0.00227 0.00578 0.00803 -1.19723 D21 0.88301 0.00037 0.00237 0.00550 0.00786 0.89087 D22 2.97805 0.00038 0.00250 0.00581 0.00830 2.98635 D23 -3.13534 -0.00011 0.00202 0.00494 0.00696 -3.12839 D24 -1.04707 -0.00010 0.00212 0.00466 0.00678 -1.04029 D25 1.04797 -0.00009 0.00225 0.00497 0.00722 1.05520 D26 1.25261 -0.00023 -0.00018 0.00200 0.00183 1.25443 D27 -0.86179 -0.00022 -0.00045 0.00238 0.00193 -0.85987 D28 -2.92268 -0.00021 -0.00016 0.00248 0.00232 -2.92036 D29 -3.07374 0.00029 0.00091 0.00189 0.00281 -3.07093 D30 1.09505 0.00030 0.00064 0.00226 0.00290 1.09795 D31 -0.96584 0.00031 0.00093 0.00236 0.00330 -0.96254 D32 -1.08282 -0.00008 -0.00041 0.00239 0.00198 -1.08084 D33 3.08597 -0.00007 -0.00069 0.00277 0.00207 3.08804 D34 1.02508 -0.00006 -0.00040 0.00287 0.00247 1.02755 D35 3.08992 0.00000 -0.00131 0.00018 -0.00113 3.08879 D36 -1.11658 0.00000 -0.00138 -0.00018 -0.00156 -1.11813 D37 0.98766 -0.00001 -0.00121 -0.00012 -0.00133 0.98633 D38 -1.08459 0.00002 -0.00113 0.00061 -0.00053 -1.08512 D39 0.99209 0.00002 -0.00120 0.00024 -0.00096 0.99114 D40 3.09633 0.00001 -0.00103 0.00030 -0.00073 3.09560 D41 0.99915 -0.00001 -0.00130 -0.00030 -0.00160 0.99755 D42 3.07583 -0.00001 -0.00136 -0.00067 -0.00203 3.07380 D43 -1.10311 -0.00002 -0.00119 -0.00061 -0.00180 -1.10492 D44 -3.11640 0.00001 0.00027 -0.00033 -0.00006 -3.11646 D45 -1.02207 0.00001 0.00032 -0.00061 -0.00030 -1.02237 D46 1.07413 0.00001 0.00027 -0.00037 -0.00011 1.07402 D47 1.01472 -0.00001 -0.00063 -0.00027 -0.00090 1.01382 D48 3.10905 -0.00001 -0.00058 -0.00056 -0.00114 3.10791 D49 -1.07793 -0.00001 -0.00064 -0.00032 -0.00095 -1.07889 D50 -1.07172 0.00001 -0.00028 0.00013 -0.00015 -1.07188 D51 1.02261 0.00000 -0.00023 -0.00016 -0.00039 1.02222 D52 3.11881 0.00000 -0.00028 0.00008 -0.00020 3.11860 D53 1.14259 0.00000 -0.00011 0.00139 0.00128 1.14387 D54 -1.98771 -0.00001 -0.00005 0.00063 0.00058 -1.98713 D55 -2.99647 0.00003 0.00065 0.00162 0.00227 -2.99420 D56 0.15641 0.00002 0.00071 0.00086 0.00157 0.15798 D57 -0.91228 -0.00001 0.00040 0.00065 0.00105 -0.91124 D58 2.24060 -0.00002 0.00046 -0.00012 0.00035 2.24095 D59 -3.12992 -0.00001 0.00006 -0.00070 -0.00064 -3.13056 D60 0.01523 -0.00001 0.00007 -0.00074 -0.00067 0.01456 D61 0.00094 0.00000 0.00000 0.00003 0.00003 0.00097 D62 -3.13710 0.00000 0.00001 -0.00001 0.00000 -3.13710 D63 3.13062 0.00001 -0.00006 0.00071 0.00065 3.13127 D64 -0.01335 0.00001 -0.00005 0.00063 0.00058 -0.01277 D65 -0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00007 D66 3.13917 0.00000 0.00001 -0.00010 -0.00010 3.13907 D67 -0.00101 0.00000 0.00001 -0.00003 -0.00002 -0.00103 D68 -3.14026 0.00000 0.00002 -0.00005 -0.00003 -3.14029 D69 3.13708 0.00000 -0.00001 0.00001 0.00001 3.13708 D70 -0.00218 0.00000 0.00000 -0.00001 0.00000 -0.00218 D71 0.00016 0.00000 0.00000 0.00002 0.00002 0.00017 D72 -3.14027 0.00000 0.00000 -0.00001 0.00000 -3.14027 D73 3.13941 0.00000 -0.00002 0.00004 0.00003 3.13944 D74 -0.00102 0.00000 -0.00001 0.00001 0.00001 -0.00101 D75 0.00072 0.00000 0.00000 -0.00001 -0.00002 0.00070 D76 -3.14010 0.00000 0.00000 -0.00009 -0.00009 -3.14019 D77 3.14115 0.00000 -0.00001 0.00001 0.00000 3.14115 D78 0.00033 0.00000 -0.00001 -0.00007 -0.00007 0.00026 D79 -0.00078 0.00000 0.00000 0.00002 0.00002 -0.00076 D80 -3.14002 0.00000 0.00000 0.00010 0.00009 -3.13993 D81 3.14004 0.00000 0.00000 0.00010 0.00010 3.14014 D82 0.00080 0.00000 -0.00001 0.00018 0.00017 0.00097 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.025517 0.001800 NO RMS Displacement 0.004921 0.001200 NO Predicted change in Energy=-2.379248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124377 0.264173 -0.020416 2 6 0 1.260246 0.847953 0.393989 3 6 0 2.083569 0.650290 1.651613 4 1 0 3.021075 1.203067 1.484530 5 6 0 2.478156 -0.805813 1.979512 6 1 0 2.902872 -1.302524 1.098615 7 1 0 3.229946 -0.828536 2.776195 8 1 0 1.630560 -1.410707 2.315637 9 14 0 1.347387 1.609187 3.153029 10 6 0 -0.253412 0.836244 3.802906 11 1 0 -0.610823 1.377202 4.687476 12 1 0 -1.041539 0.887823 3.044175 13 1 0 -0.131606 -0.215858 4.084912 14 6 0 1.004125 3.394622 2.621716 15 1 0 0.606916 3.981775 3.457991 16 1 0 1.911361 3.898801 2.267816 17 1 0 0.270000 3.423719 1.808483 18 6 0 2.651371 1.610776 4.531486 19 6 0 3.873161 2.290989 4.361377 20 6 0 4.852812 2.296010 5.354667 21 6 0 4.633074 1.615923 6.554416 22 6 0 3.431408 0.934612 6.750048 23 6 0 2.456750 0.934229 5.749469 24 1 0 1.527835 0.397071 5.926759 25 1 0 3.251734 0.403645 7.681761 26 1 0 5.393419 1.618468 7.331327 27 1 0 5.785656 2.831237 5.194687 28 1 0 4.067985 2.832660 3.437058 29 6 0 -0.680840 -0.835726 0.615631 30 1 0 -1.732129 -0.534228 0.719880 31 1 0 -0.678922 -1.735498 -0.015795 32 1 0 -0.318034 -1.120878 1.604054 33 1 0 -0.273912 0.609821 -0.975680 34 1 0 1.640007 1.636118 -0.257864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342657 0.000000 3 C 2.604457 1.516096 0.000000 4 H 3.396651 2.101405 1.101089 0.000000 5 C 3.268770 2.594635 1.543843 2.139011 0.000000 6 H 3.380355 2.796296 2.188732 2.537891 1.096853 7 H 4.319676 3.516424 2.183069 2.416493 1.095631 8 H 3.245143 2.988546 2.212206 3.075075 1.094210 9 Si 3.657262 2.863454 1.927615 2.397927 2.913418 10 C 3.884299 3.729880 3.181842 4.028857 3.671863 11 H 4.893219 4.713282 4.123665 4.845603 4.651926 12 H 3.337666 3.510454 3.429571 4.363107 4.048477 13 H 4.141216 4.085567 3.402669 4.326053 3.404646 14 C 4.189813 3.393212 3.104458 3.188134 4.497649 15 H 5.113973 4.431229 4.067223 4.176594 5.348685 16 H 4.651863 3.639072 3.310919 3.018606 4.747396 17 H 3.653602 3.100959 3.317462 3.550304 4.774322 18 C 5.377624 4.431253 3.088463 3.096264 3.518874 19 C 6.112403 4.964861 3.638318 3.191532 4.148433 20 C 7.441638 6.293784 4.908127 4.419021 5.162554 21 C 8.086036 7.065168 5.609804 5.335985 5.606979 22 C 7.564729 6.717212 5.281245 5.288300 5.166795 23 C 6.259433 5.488190 4.124598 4.310504 4.152201 24 H 6.111975 5.557557 4.318546 4.755291 4.234477 25 H 8.314045 7.568028 6.147205 6.252836 5.880208 26 H 9.145766 8.111933 6.644669 6.323418 6.558796 27 H 8.114012 6.889082 5.569143 4.905009 5.874099 28 H 5.839803 4.591594 3.447965 2.750266 4.229714 29 C 1.504230 2.579092 3.305065 4.314607 3.440977 30 H 2.152231 3.312240 4.102531 5.118186 4.403059 31 H 2.154993 3.256150 4.012928 4.957430 3.848728 32 H 2.180137 2.798486 2.984459 4.069970 2.838823 33 H 1.091163 2.070348 3.530159 4.154698 4.279142 34 H 2.058093 1.091025 2.194244 2.265131 3.416339 6 7 8 9 10 6 H 0.000000 7 H 1.773674 0.000000 8 H 1.763979 1.763256 0.000000 9 Si 3.888215 3.102986 3.146613 0.000000 10 C 4.674360 3.994923 3.287873 1.892706 0.000000 11 H 5.692707 4.823876 4.292069 2.498586 1.096742 12 H 4.913370 4.611213 3.599184 2.497836 1.095207 13 H 4.393958 3.658981 2.768254 2.527175 1.096030 14 C 5.290394 4.776318 4.855646 1.894176 3.085759 15 H 6.225905 5.521252 5.606397 2.504092 3.279252 16 H 5.422537 4.934048 5.317143 2.518730 4.052406 17 H 5.456492 5.270619 5.047773 2.502218 3.308581 18 C 4.509454 3.060398 3.883478 1.897503 3.093297 19 C 4.949790 3.557803 4.787156 2.881752 4.410983 20 C 5.904718 4.364058 5.775670 4.196063 5.532847 21 C 6.424694 4.713714 6.011890 4.729187 5.661841 22 C 6.101051 4.352101 5.329876 4.211501 4.719451 23 C 5.180013 3.541967 4.239401 2.903059 3.338216 24 H 5.300031 3.784884 4.039656 3.032386 2.806504 25 H 6.809592 5.057996 5.891975 5.058585 5.245828 26 H 7.319954 5.605147 6.963631 5.816239 6.704351 27 H 6.494324 5.076879 6.599079 5.035872 6.510560 28 H 4.891376 3.813582 5.020438 2.996534 4.774305 29 C 3.646116 4.467922 2.926293 4.065672 3.624486 30 H 4.713486 5.379334 3.823916 4.471897 3.683727 31 H 3.776059 4.888459 3.297692 5.033318 4.623569 32 H 3.265379 3.748005 2.094605 3.553337 2.944393 33 H 4.248731 5.331272 4.306079 4.546821 4.783991 34 H 3.474260 4.219946 3.988250 3.423528 4.551339 11 12 13 14 15 11 H 0.000000 12 H 1.767893 0.000000 13 H 1.769342 1.768961 0.000000 14 C 3.308384 3.263013 4.057881 0.000000 15 H 3.127031 3.530040 4.307965 1.096302 0.000000 16 H 4.309829 4.288163 4.940240 1.096594 1.767761 17 H 3.640424 3.110923 4.311605 1.095963 1.773645 18 C 3.274263 4.046274 3.358717 3.089134 3.309656 19 C 4.587752 5.278084 4.732745 3.532109 3.787245 20 C 5.580382 6.485734 5.724175 4.846479 4.946394 21 C 5.571437 6.712164 5.670630 5.639075 5.603128 22 C 4.559575 5.808868 4.595824 5.383909 5.301000 23 C 3.276288 4.422533 3.285276 4.236330 4.237959 24 H 2.659011 3.892533 2.553787 4.492538 4.448934 25 H 4.983263 6.338283 4.976756 6.292992 6.135007 26 H 6.564989 7.766737 6.665573 6.678402 6.595344 27 H 6.579243 7.417018 6.747621 5.458995 5.582043 28 H 5.056990 5.481240 5.229698 3.219911 3.646903 29 C 4.634854 2.999759 3.566764 4.975875 5.739829 30 H 4.544525 2.810959 3.739849 5.151692 5.776042 31 H 5.640416 4.046817 4.407342 6.008931 6.812326 32 H 3.979148 2.575323 2.647352 4.813885 5.507239 33 H 5.724833 4.101923 5.129482 4.725438 5.639448 34 H 5.439638 4.319039 5.042631 3.433463 4.514085 16 17 18 19 20 16 H 0.000000 17 H 1.769394 0.000000 18 C 3.302556 4.046287 0.000000 19 C 3.288878 4.558851 1.408687 0.000000 20 C 4.555186 5.903331 2.448166 1.395122 0.000000 21 C 5.567243 6.695403 2.831858 2.417147 1.396496 22 C 5.584565 6.372537 2.446972 2.782203 2.412650 23 C 4.605219 5.148865 1.406796 2.402877 2.784139 24 H 5.079082 5.263359 2.163839 3.396749 3.871528 25 H 6.582060 7.246171 3.426636 3.869521 3.399980 26 H 6.554677 7.746623 3.918928 3.403538 2.158357 27 H 4.971562 6.499222 3.428281 2.154974 1.087318 28 H 2.674848 4.174482 2.167388 1.088912 2.140367 29 C 5.644906 4.524363 5.694112 6.674270 7.930166 30 H 5.943304 4.567157 6.192290 7.256833 8.535394 31 H 6.608310 5.553914 6.554858 7.489572 8.700288 32 H 5.532446 4.587041 4.984893 6.067107 7.244300 33 H 5.110095 3.995676 6.315700 6.964820 8.318643 34 H 3.401827 3.056506 4.895036 5.172352 6.500622 21 22 23 24 25 21 C 0.000000 22 C 1.395154 0.000000 23 C 2.418477 1.396824 0.000000 24 H 3.394416 2.142509 1.087591 0.000000 25 H 2.156067 1.087336 2.155753 2.460061 0.000000 26 H 1.087071 2.157552 3.405067 4.290379 2.487049 27 H 2.157382 3.399826 3.871439 4.958844 4.301105 28 H 3.393772 3.870881 3.398141 4.310808 4.958214 29 C 8.337711 7.594455 6.271643 5.882696 8.181159 30 H 8.898357 8.073570 6.708192 6.213395 8.613146 31 H 9.089389 8.354695 7.085065 6.688167 8.903840 32 H 7.517289 6.690636 5.395124 4.939350 7.211514 33 H 9.043953 8.574483 7.265631 7.136892 9.350079 34 H 7.440834 7.267191 6.103095 6.308517 8.194773 26 27 28 29 30 26 H 0.000000 27 H 2.487949 0.000000 28 H 4.289098 2.457571 0.000000 29 C 9.381911 8.730976 6.630901 0.000000 30 H 9.955840 9.373758 7.236043 1.098625 0.000000 31 H 10.104584 9.476021 7.437970 1.099224 1.758838 32 H 8.539694 8.109679 6.182842 1.090834 1.767933 33 H 10.106551 8.928969 6.577640 2.188028 2.512005 34 H 8.466654 6.953059 4.580311 3.501333 4.127673 31 32 33 34 31 H 0.000000 32 H 1.769720 0.000000 33 H 2.566307 3.106814 0.000000 34 H 4.099246 3.860271 2.287276 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1876419 0.3262197 0.3240520 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.4637006449 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000537 -0.000689 -0.000400 Rot= 1.000000 -0.000039 -0.000010 -0.000122 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) = -796.935932852 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 0.001323427 -0.001764526 -0.001120094 2 6 -0.001925192 0.002336162 0.001547730 3 6 -0.000389390 0.001261442 0.000495627 4 1 0.000972466 -0.001905887 -0.000914068 5 6 -0.000009963 0.000015595 -0.000018792 6 1 -0.000010124 -0.000001063 0.000001064 7 1 -0.000007122 -0.000002145 -0.000004298 8 1 0.000015224 -0.000011945 -0.000011720 9 14 0.000025502 0.000037342 -0.000012307 10 6 -0.000026253 0.000005246 0.000016870 11 1 0.000003196 -0.000001217 0.000000923 12 1 0.000016584 0.000006328 0.000008713 13 1 0.000001562 -0.000001805 -0.000006422 14 6 -0.000020913 0.000002283 0.000027232 15 1 0.000006973 -0.000000409 -0.000002317 16 1 0.000004767 0.000000032 -0.000004600 17 1 0.000008738 -0.000002155 -0.000006458 18 6 -0.000010908 -0.000010696 0.000008162 19 6 0.000028250 0.000003438 0.000015519 20 6 -0.000010378 0.000010130 -0.000030325 21 6 -0.000022975 -0.000022872 0.000021699 22 6 0.000024847 0.000003201 0.000008835 23 6 -0.000013027 0.000000768 -0.000018899 24 1 -0.000000387 -0.000003364 0.000000438 25 1 -0.000005732 -0.000003884 -0.000000066 26 1 0.000001102 -0.000001609 -0.000000918 27 1 0.000000663 -0.000003591 0.000005906 28 1 0.000000074 -0.000001560 0.000000148 29 6 0.000037843 0.000024435 0.000001102 30 1 -0.000008893 0.000000961 -0.000005407 31 1 -0.000009237 -0.000006562 -0.000008927 32 1 -0.000004589 0.000008199 -0.000008526 33 1 -0.000000955 0.000009457 -0.000002950 34 1 0.000004817 0.000020271 0.000017126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336162 RMS 0.000496027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839428 RMS 0.000222120 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= -2.32D-06 DEPred=-2.38D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 9.9154D-01 1.0212D-01 Trust test= 9.75D-01 RLast= 3.40D-02 DXMaxT set to 5.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00107 0.00111 0.00116 0.00156 0.00216 Eigenvalues --- 0.00256 0.01072 0.01295 0.01900 0.01992 Eigenvalues --- 0.02072 0.02138 0.02146 0.02254 0.02348 Eigenvalues --- 0.02372 0.02482 0.02601 0.02908 0.03012 Eigenvalues --- 0.03251 0.03547 0.03852 0.04455 0.04704 Eigenvalues --- 0.05083 0.05136 0.05363 0.05456 0.05549 Eigenvalues --- 0.06932 0.06999 0.08276 0.09730 0.11765 Eigenvalues --- 0.12147 0.12971 0.13453 0.13602 0.14213 Eigenvalues --- 0.14655 0.14801 0.15217 0.15391 0.15518 Eigenvalues --- 0.15940 0.15991 0.15996 0.16026 0.16104 Eigenvalues --- 0.16197 0.16361 0.16553 0.16672 0.17312 Eigenvalues --- 0.17999 0.18880 0.19281 0.19739 0.19986 Eigenvalues --- 0.20345 0.21932 0.22014 0.23278 0.27625 Eigenvalues --- 0.28350 0.32466 0.33580 0.33784 0.33841 Eigenvalues --- 0.33862 0.33980 0.34070 0.34092 0.34123 Eigenvalues --- 0.34175 0.34242 0.34356 0.34529 0.34682 Eigenvalues --- 0.34781 0.34980 0.35122 0.35129 0.35144 Eigenvalues --- 0.35161 0.35179 0.41030 0.41278 0.41418 Eigenvalues --- 0.43162 0.45658 0.45838 0.46658 0.61038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.32882439D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96218 0.03782 Iteration 1 RMS(Cart)= 0.00115424 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 -0.00002 0.00001 -0.00006 -0.00005 2.53720 R2 2.84258 -0.00003 0.00000 -0.00008 -0.00008 2.84250 R3 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 R4 2.86501 0.00004 -0.00001 0.00017 0.00016 2.86517 R5 2.06174 0.00000 0.00000 0.00000 0.00001 2.06174 R6 2.08076 0.00001 0.00000 0.00005 0.00006 2.08081 R7 2.91744 -0.00001 0.00000 -0.00006 -0.00006 2.91738 R8 3.64266 0.00003 0.00000 0.00005 0.00005 3.64271 R9 2.07275 0.00000 0.00000 -0.00002 -0.00002 2.07273 R10 2.07044 -0.00001 0.00000 -0.00001 -0.00001 2.07043 R11 2.06776 -0.00001 0.00000 -0.00002 -0.00003 2.06773 R12 3.57670 0.00001 -0.00001 0.00008 0.00007 3.57676 R13 3.57947 0.00000 -0.00001 -0.00001 -0.00001 3.57946 R14 3.58576 0.00000 0.00000 -0.00002 -0.00002 3.58574 R15 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R16 2.06964 -0.00002 0.00000 -0.00004 -0.00004 2.06960 R17 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 R18 2.07171 -0.00001 0.00000 -0.00002 -0.00002 2.07169 R19 2.07226 0.00000 0.00000 0.00001 0.00001 2.07227 R20 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R21 2.66203 0.00001 0.00000 0.00003 0.00003 2.66206 R22 2.65846 -0.00001 0.00000 -0.00001 -0.00001 2.65845 R23 2.63640 -0.00002 0.00000 -0.00004 -0.00004 2.63636 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63899 0.00002 0.00000 0.00005 0.00004 2.63904 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63646 -0.00002 0.00000 -0.00003 -0.00003 2.63643 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63961 0.00001 0.00000 0.00002 0.00002 2.63963 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07610 0.00001 0.00000 0.00000 0.00001 2.07611 R33 2.07723 0.00001 0.00001 0.00004 0.00004 2.07727 R34 2.06138 -0.00001 0.00000 -0.00002 -0.00002 2.06136 A1 2.26565 0.00000 0.00004 -0.00013 -0.00008 2.26557 A2 2.02781 0.00000 -0.00002 0.00003 0.00001 2.02783 A3 1.98932 0.00000 -0.00003 0.00010 0.00008 1.98939 A4 2.28996 0.00003 0.00003 -0.00005 -0.00002 2.28994 A5 2.00883 0.00005 -0.00003 0.00013 0.00011 2.00894 A6 1.98315 -0.00004 -0.00001 -0.00007 -0.00008 1.98307 A7 1.84528 0.00003 0.00002 -0.00002 0.00000 1.84528 A8 2.02411 -0.00025 0.00003 -0.00042 -0.00039 2.02372 A9 1.95395 0.00026 -0.00006 0.00058 0.00052 1.95448 A10 1.86305 -0.00061 0.00005 -0.00014 -0.00008 1.86296 A11 1.76566 0.00062 -0.00007 -0.00057 -0.00064 1.76502 A12 1.98380 0.00001 0.00002 0.00044 0.00046 1.98426 A13 1.93425 0.00000 0.00000 -0.00012 -0.00012 1.93414 A14 1.92770 0.00000 -0.00001 0.00010 0.00010 1.92780 A15 1.96997 0.00003 0.00001 0.00011 0.00012 1.97009 A16 1.88483 0.00000 0.00001 0.00001 0.00001 1.88484 A17 1.87162 -0.00002 0.00000 -0.00014 -0.00014 1.87148 A18 1.87202 -0.00001 -0.00001 0.00003 0.00002 1.87203 A19 1.96850 0.00002 -0.00003 0.00037 0.00034 1.96884 A20 1.89613 0.00000 -0.00002 -0.00006 -0.00008 1.89605 A21 1.87947 0.00000 0.00000 -0.00008 -0.00007 1.87940 A22 1.90496 -0.00001 0.00003 -0.00011 -0.00008 1.90488 A23 1.90936 -0.00001 0.00000 -0.00019 -0.00019 1.90917 A24 1.90447 0.00001 0.00002 0.00006 0.00008 1.90455 A25 1.92957 0.00000 0.00001 0.00003 0.00005 1.92962 A26 1.93000 -0.00001 0.00001 -0.00008 -0.00006 1.92994 A27 1.96748 0.00000 -0.00002 -0.00002 -0.00004 1.96744 A28 1.87655 0.00000 0.00000 0.00004 0.00005 1.87660 A29 1.87776 0.00000 0.00000 0.00003 0.00003 1.87779 A30 1.87909 0.00001 0.00000 -0.00001 -0.00001 1.87908 A31 1.93534 0.00001 0.00001 0.00004 0.00006 1.93539 A32 1.95408 0.00000 0.00000 0.00001 0.00001 1.95409 A33 1.93323 0.00000 -0.00001 -0.00007 -0.00008 1.93315 A34 1.87517 0.00000 0.00000 0.00002 0.00002 1.87519 A35 1.88506 0.00000 0.00000 0.00008 0.00007 1.88513 A36 1.87811 0.00000 0.00000 -0.00008 -0.00008 1.87803 A37 2.10449 0.00001 0.00001 0.00013 0.00014 2.10462 A38 2.13351 -0.00002 -0.00001 -0.00013 -0.00014 2.13337 A39 2.04514 0.00000 0.00000 0.00001 0.00001 2.04515 A40 2.12327 0.00000 0.00000 -0.00002 -0.00002 2.12325 A41 2.09195 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06796 0.00000 0.00000 0.00001 0.00001 2.06797 A43 2.09373 0.00000 0.00000 0.00001 0.00001 2.09374 A44 2.09376 0.00000 0.00000 0.00003 0.00002 2.09379 A45 2.09569 0.00000 0.00000 -0.00004 -0.00003 2.09566 A46 2.08727 0.00000 0.00000 0.00001 0.00001 2.08728 A47 2.09763 -0.00001 0.00000 -0.00004 -0.00004 2.09759 A48 2.09829 0.00000 0.00000 0.00003 0.00003 2.09832 A49 2.09519 0.00000 0.00000 -0.00002 -0.00002 2.09517 A50 2.09549 0.00001 0.00000 0.00003 0.00003 2.09552 A51 2.09251 0.00000 0.00000 -0.00002 -0.00002 2.09249 A52 2.12177 0.00000 0.00000 0.00001 0.00001 2.12178 A53 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A54 2.07069 0.00000 0.00000 -0.00001 -0.00001 2.07068 A55 1.93018 0.00000 -0.00001 -0.00006 -0.00007 1.93011 A56 1.93339 0.00001 0.00000 0.00018 0.00017 1.93357 A57 1.97822 0.00000 0.00004 -0.00013 -0.00009 1.97813 A58 1.85544 -0.00001 -0.00001 -0.00003 -0.00004 1.85539 A59 1.87971 0.00000 -0.00001 -0.00002 -0.00003 1.87967 A60 1.88173 0.00000 -0.00001 0.00008 0.00007 1.88179 D1 -0.05104 0.00047 -0.00016 0.00062 0.00045 -0.05059 D2 -3.13484 -0.00047 0.00004 0.00033 0.00036 -3.13448 D3 3.12342 0.00047 -0.00010 0.00031 0.00021 3.12363 D4 0.03962 -0.00047 0.00010 0.00002 0.00011 0.03973 D5 2.22179 0.00000 0.00035 0.00100 0.00135 2.22314 D6 -2.00880 0.00000 0.00033 0.00103 0.00136 -2.00744 D7 0.10898 0.00000 0.00034 0.00117 0.00151 0.11049 D8 -0.95208 0.00000 0.00029 0.00130 0.00159 -0.95049 D9 1.10051 0.00000 0.00027 0.00133 0.00160 1.10211 D10 -3.06489 0.00000 0.00028 0.00147 0.00175 -3.06314 D11 2.96706 -0.00184 0.00000 0.00000 0.00000 2.96706 D12 0.90684 -0.00095 -0.00010 0.00043 0.00033 0.90717 D13 -1.40861 -0.00098 -0.00009 -0.00042 -0.00051 -1.40912 D14 -0.23166 -0.00091 -0.00020 0.00029 0.00010 -0.23156 D15 -2.29188 -0.00002 -0.00029 0.00072 0.00043 -2.29145 D16 1.67586 -0.00005 -0.00029 -0.00012 -0.00041 1.67545 D17 0.85316 -0.00023 -0.00023 0.00047 0.00024 0.85340 D18 2.94126 -0.00023 -0.00022 0.00046 0.00025 2.94150 D19 -1.24644 -0.00022 -0.00024 0.00065 0.00042 -1.24603 D20 -1.19723 0.00031 -0.00030 0.00083 0.00053 -1.19670 D21 0.89087 0.00031 -0.00030 0.00083 0.00053 0.89140 D22 2.98635 0.00031 -0.00031 0.00102 0.00070 2.98706 D23 -3.12839 -0.00008 -0.00026 0.00138 0.00111 -3.12727 D24 -1.04029 -0.00008 -0.00026 0.00138 0.00112 -1.03917 D25 1.05520 -0.00008 -0.00027 0.00156 0.00129 1.05649 D26 1.25443 -0.00018 -0.00007 0.00031 0.00024 1.25467 D27 -0.85987 -0.00018 -0.00007 0.00025 0.00018 -0.85969 D28 -2.92036 -0.00019 -0.00009 0.00025 0.00017 -2.92019 D29 -3.07093 0.00027 -0.00011 0.00022 0.00011 -3.07082 D30 1.09795 0.00027 -0.00011 0.00016 0.00005 1.09800 D31 -0.96254 0.00027 -0.00012 0.00016 0.00004 -0.96250 D32 -1.08084 -0.00008 -0.00007 -0.00008 -0.00016 -1.08100 D33 3.08804 -0.00009 -0.00008 -0.00014 -0.00022 3.08782 D34 1.02755 -0.00009 -0.00009 -0.00014 -0.00023 1.02732 D35 3.08879 0.00000 0.00004 -0.00196 -0.00192 3.08688 D36 -1.11813 0.00000 0.00006 -0.00193 -0.00187 -1.12001 D37 0.98633 -0.00001 0.00005 -0.00201 -0.00196 0.98437 D38 -1.08512 0.00000 0.00002 -0.00187 -0.00185 -1.08697 D39 0.99114 0.00000 0.00004 -0.00184 -0.00180 0.98933 D40 3.09560 0.00000 0.00003 -0.00192 -0.00189 3.09372 D41 0.99755 0.00000 0.00006 -0.00198 -0.00192 0.99563 D42 3.07380 0.00000 0.00008 -0.00195 -0.00187 3.07194 D43 -1.10492 0.00000 0.00007 -0.00202 -0.00195 -1.10687 D44 -3.11646 0.00001 0.00000 0.00003 0.00003 -3.11643 D45 -1.02237 0.00001 0.00001 0.00010 0.00011 -1.02226 D46 1.07402 0.00000 0.00000 -0.00005 -0.00004 1.07398 D47 1.01382 -0.00001 0.00003 -0.00032 -0.00028 1.01353 D48 3.10791 -0.00001 0.00004 -0.00025 -0.00021 3.10770 D49 -1.07889 -0.00001 0.00004 -0.00040 -0.00036 -1.07925 D50 -1.07188 0.00001 0.00001 -0.00006 -0.00006 -1.07193 D51 1.02222 0.00001 0.00001 0.00000 0.00002 1.02224 D52 3.11860 0.00000 0.00001 -0.00014 -0.00013 3.11847 D53 1.14387 0.00000 -0.00005 0.00117 0.00112 1.14499 D54 -1.98713 0.00000 -0.00002 0.00106 0.00104 -1.98609 D55 -2.99420 0.00001 -0.00009 0.00146 0.00138 -2.99282 D56 0.15798 0.00001 -0.00006 0.00136 0.00130 0.15928 D57 -0.91124 0.00000 -0.00004 0.00125 0.00121 -0.91002 D58 2.24095 0.00000 -0.00001 0.00115 0.00113 2.24208 D59 -3.13056 0.00000 0.00002 -0.00018 -0.00016 -3.13072 D60 0.01456 0.00000 0.00003 -0.00012 -0.00010 0.01446 D61 0.00097 0.00000 0.00000 -0.00008 -0.00008 0.00089 D62 -3.13710 0.00000 0.00000 -0.00002 -0.00002 -3.13712 D63 3.13127 0.00000 -0.00002 0.00016 0.00014 3.13141 D64 -0.01277 0.00000 -0.00002 0.00011 0.00008 -0.01268 D65 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D66 3.13907 0.00000 0.00000 0.00000 0.00001 3.13908 D67 -0.00103 0.00000 0.00000 0.00003 0.00003 -0.00100 D68 -3.14029 0.00000 0.00000 0.00007 0.00007 -3.14023 D69 3.13708 0.00000 0.00000 -0.00003 -0.00003 3.13706 D70 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D71 0.00017 0.00000 0.00000 0.00004 0.00004 0.00021 D72 -3.14027 0.00000 0.00000 0.00003 0.00003 -3.14024 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D75 0.00070 0.00000 0.00000 -0.00006 -0.00006 0.00064 D76 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14020 D77 3.14115 0.00000 0.00000 -0.00005 -0.00005 3.14110 D78 0.00026 0.00000 0.00000 -0.00001 0.00000 0.00025 D79 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D80 -3.13993 0.00000 0.00000 0.00006 0.00006 -3.13986 D81 3.14014 0.00000 0.00000 -0.00004 -0.00004 3.14010 D82 0.00097 0.00000 -0.00001 0.00002 0.00001 0.00098 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005413 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-1.305483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124626 0.263434 -0.021011 2 6 0 1.260183 0.847466 0.393799 3 6 0 2.083026 0.650085 1.651882 4 1 0 3.020534 1.203022 1.485150 5 6 0 2.477810 -0.806021 1.979382 6 1 0 2.903245 -1.302098 1.098486 7 1 0 3.229064 -0.828991 2.776556 8 1 0 1.630223 -1.411457 2.314504 9 14 0 1.347246 1.609421 3.153249 10 6 0 -0.253660 0.837342 3.803991 11 1 0 -0.609534 1.377540 4.689642 12 1 0 -1.042520 0.890688 3.046176 13 1 0 -0.132611 -0.215255 4.084501 14 6 0 1.004385 3.394808 2.621542 15 1 0 0.607446 3.982318 3.457682 16 1 0 1.911692 3.898644 2.267318 17 1 0 0.270208 3.423802 1.808351 18 6 0 2.651478 1.610849 4.531459 19 6 0 3.872934 2.291791 4.361730 20 6 0 4.852551 2.296751 5.355025 21 6 0 4.633158 1.615839 6.554396 22 6 0 3.431892 0.933741 6.749611 23 6 0 2.457233 0.933445 5.749018 24 1 0 1.528593 0.395706 5.925999 25 1 0 3.252470 0.402121 7.681001 26 1 0 5.393505 1.618385 7.331304 27 1 0 5.785109 2.832585 5.195411 28 1 0 4.067464 2.834123 3.437737 29 6 0 -0.680835 -0.836150 0.615171 30 1 0 -1.732470 -0.535143 0.717365 31 1 0 -0.677444 -1.736838 -0.014979 32 1 0 -0.319410 -1.119619 1.604572 33 1 0 -0.273223 0.608735 -0.976590 34 1 0 1.640215 1.635575 -0.257969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342629 0.000000 3 C 2.604496 1.516180 0.000000 4 H 3.396709 2.101500 1.101118 0.000000 5 C 3.268453 2.594361 1.543812 2.138941 0.000000 6 H 3.380072 2.795865 2.188612 2.537497 1.096843 7 H 4.319411 3.516324 2.183108 2.416670 1.095626 8 H 3.244490 2.988105 2.212251 3.075109 1.094196 9 Si 3.658197 2.864038 1.927641 2.397416 2.913845 10 C 3.886272 3.731116 3.182253 4.028783 3.672978 11 H 4.895965 4.714985 4.123961 4.845268 4.652434 12 H 3.341154 3.512750 3.430887 4.363802 4.050876 13 H 4.141320 4.085404 3.402277 4.325559 3.405118 14 C 4.190772 3.393703 3.104386 3.187502 4.497812 15 H 5.115126 4.431787 4.067189 4.175926 5.349002 16 H 4.652398 3.639261 3.310778 3.017896 4.747343 17 H 3.654544 3.101373 3.317273 3.549735 4.774324 18 C 5.378242 4.431555 3.088392 3.095565 3.519164 19 C 6.113302 4.965583 3.638989 3.191663 4.149504 20 C 7.442406 6.294386 4.908670 4.419102 5.163482 21 C 8.086521 7.065430 5.609857 5.335563 5.607287 22 C 7.564961 6.717150 5.280790 5.287370 5.166442 23 C 6.259649 5.488050 4.123936 4.309357 4.151665 24 H 6.111918 5.557100 4.317427 4.753818 4.233313 25 H 8.314063 7.567751 6.146492 6.251705 5.879470 26 H 9.146229 8.112191 6.644751 6.323056 6.559122 27 H 8.114966 6.889930 5.570038 4.905547 5.875416 28 H 5.841006 4.592732 3.449245 2.751208 4.231364 29 C 1.504187 2.578977 3.304934 4.314536 3.440788 30 H 2.152145 3.312442 4.103181 5.118765 4.403694 31 H 2.155096 3.255784 4.011985 4.956633 3.847016 32 H 2.180028 2.798304 2.984256 4.069907 2.839589 33 H 1.091169 2.070337 3.530225 4.154777 4.278726 34 H 2.058138 1.091028 2.194266 2.265136 3.415948 6 7 8 9 10 6 H 0.000000 7 H 1.773671 0.000000 8 H 1.763872 1.763250 0.000000 9 Si 3.888460 3.103061 3.147900 0.000000 10 C 4.675789 3.995204 3.290089 1.892742 0.000000 11 H 5.693547 4.823226 4.293751 2.498652 1.096740 12 H 4.916388 4.612638 3.602607 2.497804 1.095185 13 H 4.394762 3.658996 2.769724 2.527182 1.096038 14 C 5.290207 4.776370 4.856556 1.894169 3.085692 15 H 6.225877 5.521368 5.607650 2.504122 3.279071 16 H 5.421906 4.934098 5.317765 2.518733 4.052367 17 H 5.456274 5.270532 5.048324 2.502148 3.308594 18 C 4.509318 3.060410 3.884866 1.897494 3.093113 19 C 4.950262 3.559020 4.789043 2.881866 4.410813 20 C 5.905051 4.365143 5.777453 4.196117 5.532537 21 C 6.424477 4.713888 6.013220 4.729170 5.661428 22 C 6.100299 4.351267 5.330678 4.211426 4.719032 23 C 5.179192 3.540824 4.240094 2.902935 3.337859 24 H 5.298781 3.782918 4.039685 3.032183 2.806134 25 H 6.808512 5.056656 5.892372 5.058458 5.245338 26 H 7.319743 5.605371 6.964949 5.816222 6.703912 27 H 6.495039 5.078520 6.601106 5.035989 6.510282 28 H 4.892425 3.815557 5.022623 2.996734 4.774242 29 C 3.646413 4.467544 2.925697 4.066420 3.626517 30 H 4.714162 5.379910 3.824459 4.474073 3.687527 31 H 3.774935 4.886478 3.295102 5.033338 4.624990 32 H 3.267250 3.748290 2.095290 3.552998 2.944734 33 H 4.248196 5.330965 4.305298 4.547842 4.786084 34 H 3.473490 4.219819 3.987747 3.423875 4.552302 11 12 13 14 15 11 H 0.000000 12 H 1.767903 0.000000 13 H 1.769363 1.768943 0.000000 14 C 3.309251 3.262018 4.057778 0.000000 15 H 3.127881 3.528443 4.308156 1.096293 0.000000 16 H 4.310475 4.287399 4.940191 1.096599 1.767774 17 H 3.641836 3.110006 4.311132 1.095964 1.773686 18 C 3.273172 4.046025 3.359401 3.089208 3.309823 19 C 4.586491 5.277827 4.733553 3.531780 3.786633 20 C 5.578714 6.485342 5.725054 4.846239 4.945903 21 C 5.569552 6.711689 5.671493 5.639154 5.603233 22 C 4.557801 5.808411 4.596595 5.384292 5.301709 23 C 3.274837 4.422155 3.285943 4.236766 4.238816 24 H 2.657850 3.892173 2.554210 4.493200 4.450269 25 H 4.981441 6.337763 4.977424 6.293504 6.135992 26 H 6.562992 7.766227 6.666478 6.678466 6.595414 27 H 6.577569 7.416650 6.748545 5.458591 5.581199 28 H 5.056007 5.481077 5.230453 3.219160 3.645610 29 C 4.637544 3.003759 3.566834 4.976595 5.740834 30 H 4.549541 2.816449 3.741588 5.153715 5.778581 31 H 5.642466 4.050660 4.406563 6.009459 6.813154 32 H 3.979652 2.577294 2.646283 4.813181 5.506618 33 H 5.728032 4.105358 5.129656 4.726631 5.640870 34 H 5.441214 4.320799 5.042373 3.433768 4.514407 16 17 18 19 20 16 H 0.000000 17 H 1.769349 0.000000 18 C 3.302669 4.046302 0.000000 19 C 3.288618 4.558599 1.408703 0.000000 20 C 4.555068 5.903135 2.448151 1.395102 0.000000 21 C 5.567460 6.695446 2.831846 2.417155 1.396519 22 C 5.585035 6.372809 2.446982 2.782229 2.412662 23 C 4.605677 5.149157 1.406790 2.402891 2.784130 24 H 5.079694 5.263832 2.163836 3.396764 3.871521 25 H 6.582654 7.246549 3.426636 3.869547 3.400007 26 H 6.554888 7.746658 3.918916 3.403525 2.158354 27 H 4.971275 6.498911 3.428282 2.154970 1.087318 28 H 2.674031 4.173940 2.167405 1.088912 2.140356 29 C 5.645269 4.524970 5.694684 6.675142 7.930929 30 H 5.944807 4.568831 6.194480 7.259028 8.537564 31 H 6.608416 5.554709 6.554299 7.489417 8.699864 32 H 5.531727 4.586050 4.984806 6.067567 7.244767 33 H 5.110802 3.996977 6.316385 6.965698 8.319393 34 H 3.401802 3.056854 4.895087 5.172743 6.500919 21 22 23 24 25 21 C 0.000000 22 C 1.395137 0.000000 23 C 2.418459 1.396834 0.000000 24 H 3.394396 2.142513 1.087592 0.000000 25 H 2.156072 1.087336 2.155752 2.460046 0.000000 26 H 1.087070 2.157552 3.405065 4.290381 2.487090 27 H 2.157383 3.399820 3.871430 4.958837 4.301113 28 H 3.393787 3.870906 3.398153 4.310822 4.958240 29 C 8.338175 7.594629 6.271788 5.882511 8.181086 30 H 8.900498 8.075657 6.710282 6.215374 8.615122 31 H 9.088433 8.353341 7.083804 6.686521 8.902106 32 H 7.517406 6.690289 5.394557 4.938223 7.210895 33 H 9.044478 8.574829 7.265992 7.137062 9.350246 34 H 7.440861 7.266970 6.102819 6.308026 8.194390 26 27 28 29 30 26 H 0.000000 27 H 2.487905 0.000000 28 H 4.289087 2.457586 0.000000 29 C 9.382366 8.731933 6.632053 0.000000 30 H 9.957981 9.375952 7.238204 1.098628 0.000000 31 H 10.103555 9.475885 7.438352 1.099246 1.758829 32 H 8.539878 8.110437 6.183625 1.090824 1.767905 33 H 10.107043 8.929866 6.578769 2.188046 2.511442 34 H 8.466672 6.953584 4.581080 3.501296 4.127747 31 32 33 34 31 H 0.000000 32 H 1.769773 0.000000 33 H 2.567061 3.106725 0.000000 34 H 4.099239 3.860089 2.287370 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874472 0.3261931 0.3240120 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.4280051395 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000100 -0.000076 0.000070 Rot= 1.000000 0.000000 -0.000008 -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) = -796.935932964 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 0.001309729 -0.001747363 -0.001128913 2 6 -0.001883763 0.002386821 0.001596073 3 6 -0.000395069 0.001270264 0.000456485 4 1 0.000966902 -0.001917615 -0.000933189 5 6 -0.000001439 0.000005573 0.000000458 6 1 0.000000066 -0.000002205 -0.000002063 7 1 -0.000001714 -0.000002287 -0.000001055 8 1 -0.000001819 -0.000002248 -0.000003471 9 14 0.000001425 0.000010104 -0.000005413 10 6 -0.000002192 -0.000008672 0.000006038 11 1 0.000000171 0.000000633 -0.000003601 12 1 -0.000002394 -0.000001083 -0.000006312 13 1 -0.000000912 0.000002430 -0.000000837 14 6 -0.000003506 -0.000002215 0.000011998 15 1 0.000002734 0.000000713 -0.000001018 16 1 0.000003026 0.000001214 -0.000000343 17 1 0.000002182 0.000001263 -0.000002222 18 6 -0.000002930 -0.000005269 0.000003799 19 6 0.000010433 -0.000000225 0.000008236 20 6 -0.000003662 0.000002001 -0.000008363 21 6 -0.000008511 -0.000012279 0.000008143 22 6 0.000011851 0.000000413 0.000004220 23 6 -0.000009369 0.000002355 -0.000010193 24 1 0.000001526 -0.000002691 -0.000000309 25 1 -0.000003116 -0.000003525 0.000000058 26 1 -0.000000038 -0.000003306 0.000000814 27 1 0.000000370 -0.000003606 0.000003725 28 1 -0.000000793 -0.000001822 0.000001339 29 6 0.000010816 0.000014806 0.000003479 30 1 -0.000003724 0.000001526 -0.000003860 31 1 -0.000001822 0.000003042 -0.000001724 32 1 0.000002082 -0.000001888 0.000003244 33 1 0.000002381 0.000004642 -0.000001234 34 1 0.000001078 0.000010500 0.000006012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386821 RMS 0.000498028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828101 RMS 0.000220513 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= -1.11D-07 DEPred=-1.31D-07 R= 8.52D-01 Trust test= 8.52D-01 RLast= 7.99D-03 DXMaxT set to 5.90D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00109 0.00111 0.00120 0.00167 0.00217 Eigenvalues --- 0.00258 0.01090 0.01288 0.01852 0.01991 Eigenvalues --- 0.02073 0.02138 0.02145 0.02254 0.02346 Eigenvalues --- 0.02373 0.02478 0.02553 0.02905 0.03002 Eigenvalues --- 0.03241 0.03559 0.03853 0.04479 0.04708 Eigenvalues --- 0.05057 0.05108 0.05359 0.05456 0.05553 Eigenvalues --- 0.06930 0.06996 0.08343 0.09720 0.11759 Eigenvalues --- 0.12375 0.12906 0.13367 0.13625 0.14325 Eigenvalues --- 0.14626 0.14758 0.15206 0.15390 0.15517 Eigenvalues --- 0.15933 0.15983 0.15995 0.16029 0.16118 Eigenvalues --- 0.16181 0.16351 0.16377 0.16676 0.17320 Eigenvalues --- 0.18072 0.19141 0.19426 0.19753 0.19987 Eigenvalues --- 0.20293 0.21931 0.22012 0.23278 0.27302 Eigenvalues --- 0.28363 0.32340 0.33581 0.33782 0.33836 Eigenvalues --- 0.33860 0.33986 0.34070 0.34088 0.34152 Eigenvalues --- 0.34201 0.34255 0.34356 0.34530 0.34682 Eigenvalues --- 0.34775 0.34969 0.35122 0.35129 0.35144 Eigenvalues --- 0.35161 0.35180 0.41047 0.41406 0.41704 Eigenvalues --- 0.43077 0.45642 0.45788 0.46668 0.60758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.77516030D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87443 0.12375 0.00182 Iteration 1 RMS(Cart)= 0.00035336 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53720 -0.00001 0.00001 -0.00002 -0.00001 2.53719 R2 2.84250 0.00000 0.00001 -0.00002 -0.00001 2.84249 R3 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R4 2.86517 -0.00001 -0.00002 0.00002 0.00000 2.86517 R5 2.06174 0.00000 0.00000 0.00000 0.00000 2.06175 R6 2.08081 0.00000 -0.00001 0.00001 0.00000 2.08081 R7 2.91738 0.00000 0.00001 -0.00001 -0.00001 2.91738 R8 3.64271 0.00000 -0.00001 0.00002 0.00001 3.64272 R9 2.07273 0.00000 0.00000 0.00001 0.00001 2.07274 R10 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R11 2.06773 0.00000 0.00000 -0.00001 0.00000 2.06773 R12 3.57676 0.00001 -0.00001 0.00003 0.00003 3.57679 R13 3.57946 0.00000 0.00000 -0.00001 -0.00001 3.57945 R14 3.58574 0.00000 0.00000 0.00000 0.00000 3.58575 R15 2.07254 0.00000 0.00000 -0.00001 -0.00001 2.07253 R16 2.06960 0.00001 0.00001 0.00000 0.00001 2.06961 R17 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R18 2.07169 0.00000 0.00000 -0.00001 -0.00001 2.07168 R19 2.07227 0.00000 0.00000 0.00001 0.00001 2.07228 R20 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R21 2.66206 0.00000 0.00000 0.00002 0.00001 2.66208 R22 2.65845 -0.00001 0.00000 -0.00002 -0.00001 2.65843 R23 2.63636 -0.00001 0.00000 -0.00002 -0.00002 2.63635 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05775 R25 2.63904 0.00001 -0.00001 0.00002 0.00002 2.63905 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63643 -0.00001 0.00000 -0.00002 -0.00002 2.63641 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 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 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07611 0.00000 0.00000 0.00001 0.00001 2.07611 R33 2.07727 0.00000 0.00000 0.00001 0.00000 2.07728 R34 2.06136 0.00001 0.00000 0.00000 0.00001 2.06136 A1 2.26557 -0.00002 0.00001 -0.00006 -0.00005 2.26552 A2 2.02783 0.00001 0.00000 0.00002 0.00002 2.02784 A3 1.98939 0.00001 -0.00001 0.00004 0.00003 1.98942 A4 2.28994 -0.00002 0.00000 -0.00008 -0.00007 2.28986 A5 2.00894 0.00006 -0.00001 0.00008 0.00007 2.00900 A6 1.98307 0.00000 0.00001 -0.00001 0.00000 1.98307 A7 1.84528 0.00002 0.00000 0.00001 0.00001 1.84529 A8 2.02372 -0.00019 0.00005 -0.00001 0.00004 2.02376 A9 1.95448 0.00021 -0.00007 -0.00001 -0.00008 1.95440 A10 1.86296 -0.00063 0.00001 0.00000 0.00001 1.86298 A11 1.76502 0.00066 0.00008 -0.00007 0.00001 1.76503 A12 1.98426 -0.00002 -0.00006 0.00007 0.00002 1.98427 A13 1.93414 0.00000 0.00001 0.00001 0.00002 1.93416 A14 1.92780 0.00000 -0.00001 0.00002 0.00001 1.92781 A15 1.97009 0.00000 -0.00001 0.00003 0.00001 1.97010 A16 1.88484 0.00000 0.00000 -0.00001 -0.00001 1.88483 A17 1.87148 0.00000 0.00002 -0.00004 -0.00003 1.87145 A18 1.87203 0.00000 0.00000 -0.00001 -0.00001 1.87202 A19 1.96884 -0.00001 -0.00004 -0.00002 -0.00006 1.96878 A20 1.89605 0.00000 0.00001 -0.00001 0.00000 1.89605 A21 1.87940 0.00000 0.00001 0.00002 0.00003 1.87942 A22 1.90488 0.00000 0.00001 0.00004 0.00005 1.90492 A23 1.90917 0.00000 0.00002 -0.00002 0.00000 1.90917 A24 1.90455 0.00000 -0.00001 0.00000 -0.00001 1.90454 A25 1.92962 0.00000 -0.00001 0.00002 0.00001 1.92963 A26 1.92994 0.00000 0.00001 -0.00001 -0.00001 1.92993 A27 1.96744 0.00000 0.00000 -0.00002 -0.00001 1.96743 A28 1.87660 0.00000 -0.00001 0.00001 0.00000 1.87660 A29 1.87779 0.00000 0.00000 0.00001 0.00001 1.87780 A30 1.87908 0.00000 0.00000 -0.00001 -0.00001 1.87907 A31 1.93539 0.00000 -0.00001 0.00005 0.00005 1.93544 A32 1.95409 0.00000 0.00000 -0.00005 -0.00005 1.95404 A33 1.93315 0.00000 0.00001 -0.00001 0.00000 1.93315 A34 1.87519 0.00000 0.00000 0.00000 0.00000 1.87519 A35 1.88513 0.00000 -0.00001 0.00004 0.00003 1.88516 A36 1.87803 0.00000 0.00001 -0.00003 -0.00002 1.87801 A37 2.10462 0.00000 -0.00002 0.00002 0.00000 2.10463 A38 2.13337 0.00000 0.00002 -0.00002 0.00000 2.13337 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12325 0.00000 0.00000 0.00000 0.00000 2.12326 A41 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09195 A42 2.06797 0.00000 0.00000 0.00001 0.00001 2.06798 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09379 0.00000 0.00000 0.00001 0.00001 2.09380 A45 2.09566 0.00000 0.00000 -0.00001 -0.00001 2.09565 A46 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A47 2.09759 0.00000 0.00000 -0.00002 -0.00001 2.09758 A48 2.09832 0.00000 0.00000 0.00002 0.00001 2.09833 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09552 0.00000 0.00000 0.00002 0.00001 2.09553 A51 2.09249 0.00000 0.00000 -0.00001 -0.00001 2.09248 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09072 0.00000 0.00000 0.00001 0.00001 2.09073 A54 2.07068 0.00000 0.00000 -0.00001 -0.00001 2.07067 A55 1.93011 0.00000 0.00001 -0.00002 -0.00001 1.93010 A56 1.93357 0.00000 -0.00002 0.00004 0.00002 1.93358 A57 1.97813 0.00000 0.00001 0.00001 0.00003 1.97815 A58 1.85539 0.00000 0.00000 -0.00004 -0.00004 1.85536 A59 1.87967 0.00000 0.00000 0.00001 0.00001 1.87968 A60 1.88179 0.00000 -0.00001 0.00000 -0.00001 1.88179 D1 -0.05059 0.00047 -0.00006 0.00004 -0.00002 -0.05061 D2 -3.13448 -0.00046 -0.00004 0.00020 0.00016 -3.13432 D3 3.12363 0.00047 -0.00003 -0.00003 -0.00007 3.12356 D4 0.03973 -0.00047 -0.00001 0.00012 0.00011 0.03984 D5 2.22314 0.00000 -0.00015 0.00027 0.00012 2.22326 D6 -2.00744 0.00000 -0.00015 0.00023 0.00007 -2.00737 D7 0.11049 0.00000 -0.00017 0.00026 0.00009 0.11058 D8 -0.95049 0.00000 -0.00019 0.00035 0.00016 -0.95033 D9 1.10211 0.00000 -0.00019 0.00030 0.00012 1.10223 D10 -3.06314 0.00000 -0.00021 0.00034 0.00014 -3.06300 D11 2.96706 -0.00183 0.00000 0.00000 0.00000 2.96706 D12 0.90717 -0.00095 -0.00005 0.00000 -0.00004 0.90712 D13 -1.40912 -0.00095 0.00006 -0.00008 -0.00002 -1.40914 D14 -0.23156 -0.00090 -0.00002 -0.00015 -0.00017 -0.23174 D15 -2.29145 -0.00003 -0.00007 -0.00015 -0.00022 -2.29167 D16 1.67545 -0.00003 0.00004 -0.00023 -0.00019 1.67525 D17 0.85340 -0.00021 -0.00004 0.00011 0.00007 0.85347 D18 2.94150 -0.00021 -0.00004 0.00012 0.00008 2.94158 D19 -1.24603 -0.00021 -0.00006 0.00015 0.00008 -1.24594 D20 -1.19670 0.00031 -0.00008 0.00011 0.00003 -1.19667 D21 0.89140 0.00031 -0.00008 0.00012 0.00004 0.89144 D22 2.98706 0.00031 -0.00010 0.00015 0.00004 2.98710 D23 -3.12727 -0.00011 -0.00015 0.00016 0.00000 -3.12727 D24 -1.03917 -0.00010 -0.00015 0.00017 0.00001 -1.03916 D25 1.05649 -0.00010 -0.00017 0.00019 0.00002 1.05650 D26 1.25467 -0.00018 -0.00003 0.00027 0.00024 1.25491 D27 -0.85969 -0.00018 -0.00003 0.00025 0.00022 -0.85947 D28 -2.92019 -0.00018 -0.00002 0.00024 0.00022 -2.91998 D29 -3.07082 0.00027 -0.00002 0.00024 0.00022 -3.07060 D30 1.09800 0.00027 -0.00001 0.00022 0.00021 1.09820 D31 -0.96250 0.00027 -0.00001 0.00021 0.00020 -0.96230 D32 -1.08100 -0.00009 0.00002 0.00023 0.00025 -1.08075 D33 3.08782 -0.00009 0.00002 0.00021 0.00023 3.08805 D34 1.02732 -0.00009 0.00002 0.00020 0.00023 1.02754 D35 3.08688 0.00000 0.00024 0.00042 0.00067 3.08754 D36 -1.12001 0.00000 0.00024 0.00044 0.00067 -1.11933 D37 0.98437 0.00000 0.00025 0.00041 0.00065 0.98503 D38 -1.08697 0.00000 0.00023 0.00042 0.00065 -1.08631 D39 0.98933 0.00000 0.00023 0.00043 0.00066 0.99000 D40 3.09372 0.00000 0.00024 0.00040 0.00064 3.09436 D41 0.99563 0.00000 0.00024 0.00043 0.00067 0.99631 D42 3.07194 0.00000 0.00024 0.00044 0.00068 3.07262 D43 -1.10687 0.00000 0.00025 0.00041 0.00066 -1.10621 D44 -3.11643 0.00000 0.00000 0.00006 0.00006 -3.11637 D45 -1.02226 0.00000 -0.00001 0.00007 0.00006 -1.02220 D46 1.07398 0.00000 0.00001 -0.00001 -0.00001 1.07397 D47 1.01353 0.00000 0.00004 0.00007 0.00011 1.01364 D48 3.10770 0.00000 0.00003 0.00007 0.00010 3.10780 D49 -1.07925 0.00000 0.00005 -0.00001 0.00004 -1.07921 D50 -1.07193 0.00000 0.00001 0.00008 0.00008 -1.07185 D51 1.02224 0.00000 0.00000 0.00008 0.00008 1.02232 D52 3.11847 0.00000 0.00002 0.00000 0.00001 3.11849 D53 1.14499 0.00000 -0.00014 -0.00018 -0.00032 1.14467 D54 -1.98609 0.00000 -0.00013 -0.00025 -0.00038 -1.98647 D55 -2.99282 0.00000 -0.00018 -0.00020 -0.00038 -2.99320 D56 0.15928 0.00000 -0.00017 -0.00027 -0.00044 0.15884 D57 -0.91002 0.00000 -0.00015 -0.00017 -0.00033 -0.91035 D58 2.24208 0.00000 -0.00014 -0.00024 -0.00039 2.24169 D59 -3.13072 0.00000 0.00002 -0.00008 -0.00006 -3.13077 D60 0.01446 0.00000 0.00001 -0.00007 -0.00005 0.01441 D61 0.00089 0.00000 0.00001 -0.00001 0.00000 0.00089 D62 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D63 3.13141 0.00000 -0.00002 0.00007 0.00005 3.13146 D64 -0.01268 0.00000 -0.00001 0.00009 0.00008 -0.01261 D65 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D66 3.13908 0.00000 0.00000 0.00002 0.00002 3.13909 D67 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 D68 -3.14023 0.00000 -0.00001 0.00001 0.00000 -3.14023 D69 3.13706 0.00000 0.00000 0.00000 0.00001 3.13706 D70 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00218 D71 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D72 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00102 0.00000 0.00000 0.00001 0.00001 -0.00101 D75 0.00064 0.00000 0.00001 -0.00001 0.00000 0.00064 D76 -3.14020 0.00000 0.00000 0.00002 0.00002 -3.14018 D77 3.14110 0.00000 0.00001 -0.00002 -0.00001 3.14109 D78 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D79 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D80 -3.13986 0.00000 -0.00001 -0.00001 -0.00002 -3.13988 D81 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14009 D82 0.00098 0.00000 0.00000 -0.00003 -0.00004 0.00094 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.007992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124654 0.263754 -0.021022 2 6 0 1.260258 0.847668 0.393808 3 6 0 2.083068 0.650012 1.651871 4 1 0 3.020633 1.202886 1.485245 5 6 0 2.477690 -0.806167 1.979226 6 1 0 2.903153 -1.302198 1.098313 7 1 0 3.228872 -0.829315 2.776463 8 1 0 1.630028 -1.411578 2.314199 9 14 0 1.347261 1.609266 3.153284 10 6 0 -0.253547 0.836939 3.804012 11 1 0 -0.609859 1.377459 4.689287 12 1 0 -1.042225 0.889600 3.045952 13 1 0 -0.132179 -0.215468 4.085085 14 6 0 1.004238 3.394630 2.621615 15 1 0 0.607335 3.982149 3.457759 16 1 0 1.911514 3.898483 2.267323 17 1 0 0.270036 3.423578 1.808443 18 6 0 2.651511 1.610800 4.531479 19 6 0 3.873069 2.291534 4.361592 20 6 0 4.852668 2.296621 5.354893 21 6 0 4.633168 1.616039 6.554442 22 6 0 3.431813 0.934162 6.749816 23 6 0 2.457158 0.933746 5.749208 24 1 0 1.528455 0.396164 5.926319 25 1 0 3.252291 0.402813 7.681342 26 1 0 5.393512 1.618692 7.331353 27 1 0 5.785305 2.832282 5.195161 28 1 0 4.067678 2.833598 3.437457 29 6 0 -0.680783 -0.835872 0.615104 30 1 0 -1.732425 -0.534878 0.717306 31 1 0 -0.677420 -1.736525 -0.015099 32 1 0 -0.319359 -1.119417 1.604487 33 1 0 -0.273261 0.609225 -0.976513 34 1 0 1.640273 1.635961 -0.257751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342623 0.000000 3 C 2.604448 1.516181 0.000000 4 H 3.396690 2.101508 1.101118 0.000000 5 C 3.268410 2.594391 1.543809 2.138948 0.000000 6 H 3.380114 2.795954 2.188628 2.537511 1.096847 7 H 4.319362 3.516355 2.183113 2.416702 1.095626 8 H 3.244402 2.988114 2.212257 3.075121 1.094194 9 Si 3.658058 2.863967 1.927647 2.397431 2.913863 10 C 3.886188 3.731115 3.182205 4.028754 3.672778 11 H 4.895595 4.714780 4.123946 4.845289 4.652484 12 H 3.340602 3.512415 3.430499 4.363573 4.050103 13 H 4.141948 4.085911 3.402486 4.325635 3.405141 14 C 4.190416 3.393478 3.104386 3.187622 4.497825 15 H 5.114817 4.431600 4.067205 4.176018 5.349043 16 H 4.651951 3.638910 3.310706 3.017952 4.747345 17 H 3.654116 3.101136 3.317268 3.549890 4.774269 18 C 5.378178 4.431510 3.088428 3.095511 3.519366 19 C 6.113085 4.965364 3.638858 3.191422 4.149518 20 C 7.442252 6.294223 4.908602 4.418912 5.163617 21 C 8.086537 7.065431 5.609939 5.335515 5.607652 22 C 7.565117 6.717289 5.280995 5.287437 5.166975 23 C 6.259793 5.488195 4.124151 4.309445 4.152166 24 H 6.112205 5.557379 4.317747 4.754001 4.233933 25 H 8.314317 7.567975 6.146765 6.251832 5.880116 26 H 9.146263 8.112200 6.644840 6.323008 6.559514 27 H 8.114731 6.889683 5.569898 4.905285 5.875446 28 H 5.840600 4.592312 3.448919 2.750756 4.231122 29 C 1.504182 2.578938 3.304786 4.314413 3.440591 30 H 2.152135 3.312437 4.103092 5.118703 4.403534 31 H 2.155104 3.255742 4.011813 4.956487 3.846768 32 H 2.180043 2.798278 2.984088 4.069749 2.839373 33 H 1.091169 2.070342 3.530205 4.154807 4.278722 34 H 2.058177 1.091029 2.194269 2.265167 3.416039 6 7 8 9 10 6 H 0.000000 7 H 1.773668 0.000000 8 H 1.763857 1.763241 0.000000 9 Si 3.888487 3.103084 3.147939 0.000000 10 C 4.675626 3.994935 3.289868 1.892755 0.000000 11 H 5.693585 4.823339 4.293817 2.498671 1.096737 12 H 4.915617 4.611893 3.601641 2.497815 1.095190 13 H 4.394887 3.658683 2.769854 2.527182 1.096036 14 C 5.290230 4.776473 4.856517 1.894166 3.085753 15 H 6.225921 5.521486 5.607667 2.504151 3.279231 16 H 5.421902 4.934241 5.317724 2.518695 4.052401 17 H 5.456240 5.270567 5.048178 2.502147 3.308645 18 C 4.509492 3.060652 3.885169 1.897497 3.093127 19 C 4.950216 3.559119 4.789165 2.881876 4.410863 20 C 5.905132 4.365374 5.777713 4.196120 5.532571 21 C 6.424827 4.714332 6.013732 4.729176 5.661435 22 C 6.100843 4.351847 5.331382 4.211433 4.719015 23 C 5.179689 3.541347 4.240752 2.902932 3.337825 24 H 5.299422 3.783491 4.040503 3.032189 2.806065 25 H 6.809202 5.057325 5.893215 5.058456 5.245289 26 H 7.320128 5.605839 6.965500 5.816227 6.703921 27 H 6.494990 5.078656 6.601259 5.035997 6.510332 28 H 4.892088 3.815422 5.022487 2.996734 4.774306 29 C 3.646306 4.467316 2.925441 4.066204 3.626287 30 H 4.714078 5.379710 3.824233 4.473903 3.687373 31 H 3.774762 4.886201 3.294774 5.033120 4.624716 32 H 3.267141 3.748016 2.095032 3.552760 2.944413 33 H 4.248300 5.330962 4.305222 4.547680 4.785986 34 H 3.473694 4.219915 3.987797 3.423701 4.552242 11 12 13 14 15 11 H 0.000000 12 H 1.767907 0.000000 13 H 1.769366 1.768942 0.000000 14 C 3.309010 3.262399 4.057832 0.000000 15 H 3.127719 3.529093 4.308180 1.096287 0.000000 16 H 4.310312 4.287682 4.940196 1.096604 1.767773 17 H 3.641438 3.110386 4.311326 1.095965 1.773701 18 C 3.273512 4.046061 3.359085 3.089197 3.309808 19 C 4.586890 5.277921 4.733237 3.531931 3.786834 20 C 5.579165 6.485421 5.724658 4.846323 4.946006 21 C 5.570013 6.711728 5.671038 5.639117 5.603147 22 C 4.558224 5.808409 4.596138 5.384150 5.301466 23 C 3.275195 4.422128 3.285523 4.236598 4.238554 24 H 2.658115 3.892093 2.553810 4.492958 4.449892 25 H 4.981820 6.337719 4.976945 6.293294 6.135641 26 H 6.563472 7.766270 6.666008 6.678422 6.595313 27 H 6.578034 7.416757 6.748160 5.458752 5.581410 28 H 5.056359 5.481197 5.230203 3.219475 3.646033 29 C 4.637114 3.002818 3.567441 4.976196 5.740493 30 H 4.549046 2.815689 3.742291 5.153325 5.778243 31 H 5.642048 4.049648 4.407086 6.009076 6.812824 32 H 3.979293 2.576141 2.646795 4.812804 5.506301 33 H 5.727545 4.104892 5.130282 4.726205 5.640464 34 H 5.440872 4.320567 5.042777 3.433396 4.514042 16 17 18 19 20 16 H 0.000000 17 H 1.769338 0.000000 18 C 3.302649 4.046296 0.000000 19 C 3.288761 4.558722 1.408711 0.000000 20 C 4.555155 5.903208 2.448153 1.395094 0.000000 21 C 5.567435 6.695418 2.831849 2.417154 1.396527 22 C 5.584913 6.372692 2.446984 2.782226 2.412661 23 C 4.605530 5.149018 1.406783 2.402888 2.784130 24 H 5.079490 5.263626 2.163833 3.396765 3.871518 25 H 6.582476 7.246365 3.426632 3.869544 3.400011 26 H 6.554858 7.746622 3.918919 3.403519 2.158354 27 H 4.971446 6.499053 3.428288 2.154969 1.087317 28 H 2.674367 4.174189 2.167406 1.088913 2.140354 29 C 5.644816 4.524492 5.694592 6.674909 7.930775 30 H 5.944370 4.568348 6.194413 7.258856 8.537450 31 H 6.607976 5.554245 6.554216 7.489168 8.699710 32 H 5.531317 4.585606 4.984720 6.067345 7.244634 33 H 5.110277 3.996465 6.316282 6.965456 8.319204 34 H 3.401261 3.056515 4.894891 5.172377 6.500594 21 22 23 24 25 21 C 0.000000 22 C 1.395127 0.000000 23 C 2.418459 1.396843 0.000000 24 H 3.394388 2.142513 1.087589 0.000000 25 H 2.156071 1.087336 2.155753 2.460033 0.000000 26 H 1.087070 2.157552 3.405072 4.290380 2.487103 27 H 2.157385 3.399814 3.871430 4.958834 4.301113 28 H 3.393792 3.870905 3.398147 4.310820 4.958239 29 C 8.338205 7.594811 6.271940 5.882826 8.181390 30 H 8.900526 8.075804 6.710402 6.215625 8.615362 31 H 9.088503 8.353589 7.084007 6.686905 8.902506 32 H 7.517466 6.690507 5.394741 4.938586 7.211244 33 H 9.044445 8.574924 7.266073 7.137273 9.350432 34 H 7.440684 7.266920 6.102782 6.308115 8.194416 26 27 28 29 30 26 H 0.000000 27 H 2.487894 0.000000 28 H 4.289086 2.457594 0.000000 29 C 9.382427 8.731699 6.631634 0.000000 30 H 9.958035 9.375778 7.237890 1.098633 0.000000 31 H 10.103665 9.475633 7.437885 1.099247 1.758808 32 H 8.539972 8.110227 6.183219 1.090827 1.767917 33 H 10.107026 8.929600 6.578352 2.188064 2.511405 34 H 8.466498 6.953180 4.580523 3.501304 4.127756 31 32 33 34 31 H 0.000000 32 H 1.769771 0.000000 33 H 2.567139 3.106749 0.000000 34 H 4.099297 3.860077 2.287448 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875179 0.3261879 0.3240150 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.4318676550 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000022 0.000012 0.000008 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) = -796.935932975 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 0.001309292 -0.001744599 -0.001132801 2 6 -0.001881195 0.002388790 0.001608658 3 6 -0.000393363 0.001276429 0.000457541 4 1 0.000967607 -0.001918627 -0.000934035 5 6 -0.000000887 0.000001574 -0.000001310 6 1 0.000000084 0.000001087 -0.000001690 7 1 -0.000000481 -0.000000498 -0.000000714 8 1 -0.000001215 -0.000000376 -0.000002406 9 14 -0.000001337 0.000002899 -0.000001728 10 6 -0.000001807 -0.000002606 0.000000391 11 1 0.000000126 0.000000509 -0.000001169 12 1 0.000000255 0.000002063 -0.000001378 13 1 -0.000000278 0.000000923 -0.000001880 14 6 0.000001148 -0.000002394 0.000003610 15 1 0.000000908 0.000000695 0.000001224 16 1 0.000001278 0.000000953 0.000001623 17 1 0.000001148 0.000001676 0.000000381 18 6 -0.000000741 -0.000002073 0.000002279 19 6 0.000004195 -0.000000505 0.000004284 20 6 -0.000001510 -0.000001173 -0.000002039 21 6 -0.000003625 -0.000006678 0.000003985 22 6 0.000003629 -0.000001395 0.000002252 23 6 -0.000003934 -0.000000988 -0.000004948 24 1 -0.000000332 -0.000002285 0.000000185 25 1 -0.000002028 -0.000003811 -0.000000034 26 1 -0.000000570 -0.000004087 0.000001232 27 1 0.000000185 -0.000003370 0.000003024 28 1 -0.000000140 -0.000001633 0.000001650 29 6 0.000002256 0.000006954 -0.000001531 30 1 -0.000001225 0.000002149 -0.000002002 31 1 -0.000000009 0.000002585 -0.000002309 32 1 0.000000022 0.000000335 -0.000001484 33 1 0.000001298 0.000003140 -0.000000453 34 1 0.000001246 0.000004336 0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388790 RMS 0.000498603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832988 RMS 0.000221058 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= -1.16D-08 DEPred=-1.01D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.37D-03 DXMaxT set to 5.90D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00109 0.00110 0.00121 0.00168 0.00222 Eigenvalues --- 0.00265 0.01064 0.01291 0.01843 0.01991 Eigenvalues --- 0.02073 0.02137 0.02144 0.02254 0.02350 Eigenvalues --- 0.02373 0.02479 0.02546 0.02910 0.02990 Eigenvalues --- 0.03264 0.03558 0.03859 0.04488 0.04674 Eigenvalues --- 0.05051 0.05108 0.05364 0.05458 0.05586 Eigenvalues --- 0.06919 0.07006 0.08347 0.09721 0.11766 Eigenvalues --- 0.12246 0.12788 0.13327 0.13627 0.14002 Eigenvalues --- 0.14641 0.14745 0.15197 0.15405 0.15512 Eigenvalues --- 0.15717 0.15985 0.15997 0.16030 0.16078 Eigenvalues --- 0.16166 0.16295 0.16380 0.16668 0.17331 Eigenvalues --- 0.18011 0.19031 0.19257 0.19782 0.19999 Eigenvalues --- 0.20226 0.21934 0.22013 0.23278 0.27046 Eigenvalues --- 0.28367 0.32324 0.33443 0.33752 0.33792 Eigenvalues --- 0.33862 0.33995 0.34060 0.34071 0.34157 Eigenvalues --- 0.34162 0.34244 0.34359 0.34532 0.34680 Eigenvalues --- 0.34768 0.34970 0.35122 0.35128 0.35144 Eigenvalues --- 0.35160 0.35178 0.39135 0.41276 0.41411 Eigenvalues --- 0.43079 0.45637 0.45761 0.46654 0.60753 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.72357445D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16251 -0.14497 -0.01783 0.00029 Iteration 1 RMS(Cart)= 0.00008078 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.53719 0.00000 0.00000 0.00000 0.00000 2.53719 R2 2.84249 0.00000 0.00000 0.00000 0.00000 2.84249 R3 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R4 2.86517 0.00000 0.00000 -0.00001 -0.00001 2.86516 R5 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R6 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 R7 2.91738 0.00000 0.00000 0.00000 -0.00001 2.91737 R8 3.64272 0.00000 0.00000 0.00000 0.00000 3.64273 R9 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R10 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R11 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R12 3.57679 0.00000 0.00001 0.00000 0.00000 3.57679 R13 3.57945 0.00000 0.00000 -0.00001 -0.00001 3.57945 R14 3.58575 0.00000 0.00000 0.00000 0.00000 3.58575 R15 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R16 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R17 2.07121 0.00000 0.00000 0.00000 0.00000 2.07120 R18 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R19 2.07228 0.00000 0.00000 0.00000 0.00000 2.07228 R20 2.07107 0.00000 0.00000 0.00000 0.00000 2.07108 R21 2.66208 0.00000 0.00000 0.00000 0.00001 2.66208 R22 2.65843 0.00000 0.00000 -0.00001 -0.00001 2.65843 R23 2.63635 0.00000 0.00000 0.00000 -0.00001 2.63634 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R25 2.63905 0.00000 0.00000 0.00000 0.00001 2.63906 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63641 0.00000 0.00000 -0.00001 -0.00001 2.63640 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63965 0.00000 0.00000 0.00001 0.00001 2.63966 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05525 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07611 0.00000 0.00000 0.00000 0.00000 2.07612 R33 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 R34 2.06136 0.00000 0.00000 0.00000 0.00000 2.06137 A1 2.26552 0.00000 -0.00001 0.00000 -0.00001 2.26551 A2 2.02784 0.00000 0.00000 0.00000 0.00001 2.02785 A3 1.98942 0.00000 0.00001 0.00000 0.00001 1.98943 A4 2.28986 0.00001 -0.00001 -0.00001 -0.00002 2.28984 A5 2.00900 0.00004 0.00001 0.00001 0.00002 2.00902 A6 1.98307 -0.00001 0.00000 0.00000 0.00000 1.98307 A7 1.84529 0.00002 0.00000 -0.00001 -0.00001 1.84528 A8 2.02376 -0.00019 0.00000 0.00001 0.00001 2.02377 A9 1.95440 0.00022 0.00000 -0.00004 -0.00004 1.95435 A10 1.86298 -0.00063 0.00000 0.00000 0.00000 1.86298 A11 1.76503 0.00066 -0.00001 0.00001 0.00000 1.76503 A12 1.98427 -0.00003 0.00001 0.00003 0.00004 1.98431 A13 1.93416 0.00000 0.00000 -0.00001 -0.00001 1.93415 A14 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A15 1.97010 0.00000 0.00000 0.00000 0.00001 1.97011 A16 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A17 1.87145 0.00000 -0.00001 0.00000 -0.00001 1.87145 A18 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A19 1.96878 0.00000 0.00000 0.00000 0.00000 1.96878 A20 1.89605 0.00000 0.00000 -0.00001 -0.00001 1.89604 A21 1.87942 0.00000 0.00000 0.00001 0.00001 1.87944 A22 1.90492 0.00000 0.00001 -0.00001 -0.00001 1.90492 A23 1.90917 0.00000 0.00000 0.00001 0.00000 1.90917 A24 1.90454 0.00000 0.00000 0.00001 0.00001 1.90455 A25 1.92963 0.00000 0.00000 -0.00001 -0.00001 1.92962 A26 1.92993 0.00000 0.00000 -0.00002 -0.00002 1.92991 A27 1.96743 0.00000 0.00000 0.00001 0.00001 1.96743 A28 1.87660 0.00000 0.00000 0.00000 0.00000 1.87660 A29 1.87780 0.00000 0.00000 0.00001 0.00001 1.87781 A30 1.87907 0.00000 0.00000 0.00001 0.00001 1.87908 A31 1.93544 0.00000 0.00001 0.00000 0.00001 1.93545 A32 1.95404 0.00000 -0.00001 0.00001 0.00000 1.95404 A33 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A34 1.87519 0.00000 0.00000 0.00000 0.00000 1.87519 A35 1.88516 0.00000 0.00001 -0.00001 0.00000 1.88516 A36 1.87801 0.00000 -0.00001 0.00000 -0.00001 1.87800 A37 2.10463 0.00000 0.00000 0.00001 0.00001 2.10464 A38 2.13337 0.00000 0.00000 -0.00001 -0.00001 2.13336 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12326 0.00000 0.00000 0.00000 0.00000 2.12326 A41 2.09195 0.00000 0.00000 -0.00001 -0.00001 2.09194 A42 2.06798 0.00000 0.00000 0.00001 0.00001 2.06798 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09380 0.00000 0.00000 0.00000 0.00001 2.09381 A45 2.09565 0.00000 0.00000 0.00000 -0.00001 2.09564 A46 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A47 2.09758 0.00000 0.00000 0.00000 -0.00001 2.09757 A48 2.09833 0.00000 0.00000 0.00000 0.00001 2.09834 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09248 0.00000 0.00000 0.00000 -0.00001 2.09248 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09073 0.00000 0.00000 0.00001 0.00001 2.09074 A54 2.07067 0.00000 0.00000 -0.00001 -0.00001 2.07066 A55 1.93010 0.00000 0.00000 0.00001 0.00001 1.93010 A56 1.93358 0.00000 0.00001 0.00000 0.00000 1.93359 A57 1.97815 0.00000 0.00000 0.00000 0.00001 1.97816 A58 1.85536 0.00000 -0.00001 0.00000 -0.00001 1.85535 A59 1.87968 0.00000 0.00000 0.00000 0.00000 1.87968 A60 1.88179 0.00000 0.00000 -0.00001 -0.00001 1.88178 D1 -0.05061 0.00047 0.00000 -0.00001 -0.00001 -0.05062 D2 -3.13432 -0.00047 0.00003 0.00001 0.00004 -3.13428 D3 3.12356 0.00047 -0.00001 0.00000 -0.00001 3.12355 D4 0.03984 -0.00047 0.00002 0.00002 0.00004 0.03988 D5 2.22326 0.00000 0.00005 0.00002 0.00007 2.22333 D6 -2.00737 0.00000 0.00004 0.00003 0.00007 -2.00731 D7 0.11058 0.00000 0.00004 0.00002 0.00006 0.11064 D8 -0.95033 0.00000 0.00006 0.00002 0.00007 -0.95026 D9 1.10223 0.00000 0.00005 0.00002 0.00007 1.10229 D10 -3.06300 0.00000 0.00006 0.00001 0.00006 -3.06294 D11 2.96706 -0.00183 0.00000 0.00000 0.00000 2.96706 D12 0.90712 -0.00095 0.00000 -0.00001 -0.00001 0.90712 D13 -1.40914 -0.00095 -0.00001 -0.00002 -0.00003 -1.40917 D14 -0.23174 -0.00090 -0.00003 -0.00002 -0.00005 -0.23179 D15 -2.29167 -0.00003 -0.00003 -0.00003 -0.00006 -2.29173 D16 1.67525 -0.00002 -0.00004 -0.00004 -0.00008 1.67517 D17 0.85347 -0.00021 0.00001 0.00006 0.00008 0.85355 D18 2.94158 -0.00021 0.00002 0.00006 0.00007 2.94166 D19 -1.24594 -0.00021 0.00002 0.00006 0.00008 -1.24586 D20 -1.19667 0.00031 0.00001 0.00006 0.00007 -1.19660 D21 0.89144 0.00031 0.00001 0.00006 0.00007 0.89151 D22 2.98710 0.00031 0.00002 0.00006 0.00008 2.98718 D23 -3.12727 -0.00010 0.00002 0.00004 0.00006 -3.12721 D24 -1.03916 -0.00010 0.00002 0.00004 0.00006 -1.03910 D25 1.05650 -0.00010 0.00002 0.00004 0.00007 1.05657 D26 1.25491 -0.00018 0.00004 -0.00008 -0.00004 1.25487 D27 -0.85947 -0.00018 0.00004 -0.00006 -0.00002 -0.85949 D28 -2.91998 -0.00018 0.00004 -0.00007 -0.00003 -2.92000 D29 -3.07060 0.00027 0.00004 -0.00010 -0.00007 -3.07066 D30 1.09820 0.00027 0.00003 -0.00008 -0.00005 1.09816 D31 -0.96230 0.00027 0.00003 -0.00009 -0.00006 -0.96235 D32 -1.08075 -0.00009 0.00004 -0.00009 -0.00005 -1.08080 D33 3.08805 -0.00009 0.00003 -0.00006 -0.00003 3.08802 D34 1.02754 -0.00009 0.00003 -0.00007 -0.00004 1.02751 D35 3.08754 0.00000 0.00007 -0.00005 0.00002 3.08756 D36 -1.11933 0.00000 0.00008 -0.00007 0.00001 -1.11933 D37 0.98503 0.00000 0.00007 -0.00006 0.00001 0.98504 D38 -1.08631 0.00000 0.00007 -0.00007 0.00000 -1.08631 D39 0.99000 0.00000 0.00008 -0.00009 -0.00002 0.98998 D40 3.09436 0.00000 0.00007 -0.00008 -0.00001 3.09434 D41 0.99631 0.00000 0.00008 -0.00007 0.00000 0.99631 D42 3.07262 0.00000 0.00008 -0.00009 -0.00001 3.07260 D43 -1.10621 0.00000 0.00007 -0.00008 -0.00001 -1.10622 D44 -3.11637 0.00000 0.00001 -0.00003 -0.00002 -3.11639 D45 -1.02220 0.00000 0.00001 -0.00002 -0.00001 -1.02222 D46 1.07397 0.00000 0.00000 -0.00002 -0.00003 1.07394 D47 1.01364 0.00000 0.00001 -0.00002 0.00000 1.01363 D48 3.10780 0.00000 0.00001 -0.00001 0.00000 3.10780 D49 -1.07921 0.00000 0.00000 -0.00001 -0.00001 -1.07922 D50 -1.07185 0.00000 0.00001 -0.00002 -0.00001 -1.07186 D51 1.02232 0.00000 0.00001 -0.00001 0.00000 1.02231 D52 3.11849 0.00000 0.00000 -0.00001 -0.00001 3.11847 D53 1.14467 0.00000 -0.00003 0.00000 -0.00003 1.14464 D54 -1.98647 0.00000 -0.00004 0.00002 -0.00002 -1.98650 D55 -2.99320 0.00000 -0.00004 0.00002 -0.00002 -2.99322 D56 0.15884 0.00000 -0.00005 0.00003 -0.00001 0.15882 D57 -0.91035 0.00000 -0.00003 0.00001 -0.00002 -0.91037 D58 2.24169 0.00000 -0.00004 0.00002 -0.00002 2.24167 D59 -3.13077 0.00000 -0.00001 0.00002 0.00001 -3.13076 D60 0.01441 0.00000 -0.00001 0.00001 0.00000 0.01441 D61 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D62 -3.13712 0.00000 0.00000 -0.00001 -0.00001 -3.13713 D63 3.13146 0.00000 0.00001 -0.00001 0.00000 3.13146 D64 -0.01261 0.00000 0.00001 -0.00001 0.00000 -0.01260 D65 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D66 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D67 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D68 -3.14023 0.00000 0.00000 -0.00001 -0.00001 -3.14024 D69 3.13706 0.00000 0.00000 0.00001 0.00001 3.13707 D70 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D75 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D76 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D77 3.14109 0.00000 0.00000 0.00001 0.00001 3.14109 D78 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D79 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00074 D80 -3.13988 0.00000 0.00000 -0.00001 -0.00001 -3.13990 D81 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D82 0.00094 0.00000 -0.00001 0.00000 -0.00001 0.00093 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.266713D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5042 -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) 1.091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5438 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9276 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8928 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8942 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8975 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0952 -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) 1.0966 -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) 1.4068 -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) 1.3965 -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) 1.0986 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0992 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.8047 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.1867 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.9856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.1995 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.1074 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.6218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.7274 -DE/DX = 0.0 ! ! A8 A(2,3,5) 115.9527 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 111.9787 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.7407 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 101.129 -DE/DX = 0.0007 ! ! A12 A(5,3,9) 113.6906 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.819 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.4554 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.8786 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9929 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2265 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.259 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.8028 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.6356 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.6831 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.144 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.3874 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1222 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.5596 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5769 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.7253 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5212 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5899 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6629 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8925 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9582 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7613 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4406 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0117 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6019 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5862 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.233 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1782 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6537 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8597 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4863 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9622 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9659 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0718 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5922 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1823 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2255 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0445 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0652 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8903 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5692 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7901 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6406 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.5863 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.7861 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.3399 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3041 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6979 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8184 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -2.8996 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) -179.5835 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) 178.9668 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) 2.2829 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 127.3833 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -115.014 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 6.336 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.4498 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.1529 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.4972 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 169.9998 -DE/DX = -0.0018 ! ! D12 D(1,2,3,5) 51.9744 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) -80.7378 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) -13.2775 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) -131.303 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 95.9849 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 48.9005 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 168.5404 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -71.3873 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -68.5641 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 51.0758 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 171.1481 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -179.1792 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -59.5393 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 60.533 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 71.9012 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -49.2441 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -167.3023 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -175.9323 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 62.9225 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -55.1357 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -61.9226 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 176.9321 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.874 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 176.9031 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -64.1331 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 56.4379 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -62.2412 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 56.7227 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.2937 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.0841 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.048 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.3811 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.5547 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.5679 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.5339 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.0772 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.064 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.8342 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.4124 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.5744 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.6762 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.5848 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.8166 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -171.4979 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.1007 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.1591 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.4395 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.38 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8256 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0509 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7436 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4195 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7223 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0013 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8569 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0568 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9218 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7404 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1246 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0116 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9226 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8765 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0576 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0369 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9192 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9711 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.015 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0423 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9021 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9139 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01208787 RMS(Int)= 0.00513526 Iteration 2 RMS(Cart)= 0.00011204 RMS(Int)= 0.00513508 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00513508 Iteration 1 RMS(Cart)= 0.00738331 RMS(Int)= 0.00312951 Iteration 2 RMS(Cart)= 0.00450667 RMS(Int)= 0.00348204 Iteration 3 RMS(Cart)= 0.00274947 RMS(Int)= 0.00397893 Iteration 4 RMS(Cart)= 0.00167691 RMS(Int)= 0.00435215 Iteration 5 RMS(Cart)= 0.00102255 RMS(Int)= 0.00459915 Iteration 6 RMS(Cart)= 0.00062346 RMS(Int)= 0.00475576 Iteration 7 RMS(Cart)= 0.00038011 RMS(Int)= 0.00485324 Iteration 8 RMS(Cart)= 0.00023173 RMS(Int)= 0.00491336 Iteration 9 RMS(Cart)= 0.00014127 RMS(Int)= 0.00495026 Iteration 10 RMS(Cart)= 0.00008612 RMS(Int)= 0.00497284 Iteration 11 RMS(Cart)= 0.00005250 RMS(Int)= 0.00498664 Iteration 12 RMS(Cart)= 0.00003200 RMS(Int)= 0.00499507 Iteration 13 RMS(Cart)= 0.00001951 RMS(Int)= 0.00500021 Iteration 14 RMS(Cart)= 0.00001189 RMS(Int)= 0.00500334 Iteration 15 RMS(Cart)= 0.00000725 RMS(Int)= 0.00500525 Iteration 16 RMS(Cart)= 0.00000442 RMS(Int)= 0.00500642 Iteration 17 RMS(Cart)= 0.00000269 RMS(Int)= 0.00500713 Iteration 18 RMS(Cart)= 0.00000164 RMS(Int)= 0.00500756 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00500783 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.00500799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121825 0.288450 -0.006277 2 6 0 1.281909 0.836015 0.390232 3 6 0 2.104365 0.629783 1.647148 4 1 0 3.023294 1.218734 1.500999 5 6 0 2.503931 -0.824546 1.976708 6 1 0 2.941844 -1.316776 1.099761 7 1 0 3.246534 -0.844486 2.782035 8 1 0 1.656238 -1.435406 2.301578 9 14 0 1.354025 1.588139 3.141936 10 6 0 -0.243827 0.805506 3.787609 11 1 0 -0.608522 1.346115 4.669412 12 1 0 -1.029271 0.849598 3.025648 13 1 0 -0.115644 -0.245015 4.072690 14 6 0 0.999679 3.369050 2.602805 15 1 0 0.594250 3.956181 3.435125 16 1 0 1.904693 3.878796 2.251157 17 1 0 0.269152 3.389647 1.786069 18 6 0 2.651668 1.604279 4.526273 19 6 0 3.868724 2.293912 4.359938 20 6 0 4.843521 2.309817 5.357839 21 6 0 4.623591 1.631448 6.558567 22 6 0 3.426631 0.940920 6.750491 23 6 0 2.456771 0.929697 5.745281 24 1 0 1.531429 0.385498 5.919762 25 1 0 3.246792 0.411222 7.682895 26 1 0 5.380197 1.642519 7.339051 27 1 0 5.772742 2.852165 5.200769 28 1 0 4.063521 2.834458 3.434954 29 6 0 -0.707771 -0.785369 0.642854 30 1 0 -1.747664 -0.451286 0.761782 31 1 0 -0.742963 -1.685554 0.012848 32 1 0 -0.339720 -1.080486 1.626402 33 1 0 -0.280227 0.646653 -0.955336 34 1 0 1.662867 1.626966 -0.257545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342700 0.000000 3 C 2.603995 1.516181 0.000000 4 H 3.399387 2.100642 1.101205 0.000000 5 C 3.293239 2.601482 1.543806 2.161257 0.000000 6 H 3.428203 2.809506 2.188629 2.568353 1.096856 7 H 4.338437 3.522011 2.183115 2.438805 1.095632 8 H 3.263786 2.992109 2.212262 3.090991 1.094200 9 Si 3.621982 2.853553 1.927653 2.369724 2.915663 10 C 3.846377 3.724375 3.182210 4.009167 3.672412 11 H 4.849137 4.705880 4.123950 4.821323 4.652934 12 H 3.291273 3.505304 3.430489 4.345584 4.048031 13 H 4.120552 4.084395 3.402495 4.313826 3.404582 14 C 4.131348 3.375115 3.104383 3.151643 4.499003 15 H 5.051602 4.413580 4.067214 4.139410 5.350628 16 H 4.600567 3.620693 3.310707 2.981599 4.749299 17 H 3.584918 3.081408 3.317251 3.518440 4.773888 18 C 5.354954 4.424173 3.088454 3.072302 3.524387 19 C 6.093026 4.957382 3.638889 3.169273 4.155385 20 C 7.426579 6.287630 4.908637 4.402148 5.170102 21 C 8.072591 7.060305 5.609979 5.320741 5.614116 22 C 7.549925 6.712953 5.281032 5.272289 5.172741 23 C 6.240480 5.483214 4.124177 4.291670 4.157131 24 H 6.092154 5.553461 4.317773 4.737660 4.237646 25 H 8.300835 7.564665 6.146800 6.238419 5.885537 26 H 9.134431 8.107559 6.644883 6.310107 6.566128 27 H 8.100545 6.882856 5.569936 4.890385 5.881998 28 H 5.819038 4.582737 3.448932 2.726320 4.236404 29 C 1.504222 2.579055 3.304447 4.321306 3.477892 30 H 2.152235 3.312629 4.097648 5.108567 4.437503 31 H 2.155206 3.255892 4.017338 4.983390 3.891067 32 H 2.180058 2.798352 2.983120 4.075783 2.876556 33 H 1.091177 2.070430 3.529800 4.156213 4.302656 34 H 2.056592 1.091031 2.194800 2.260507 3.421869 6 7 8 9 10 6 H 0.000000 7 H 1.773680 0.000000 8 H 1.763865 1.763254 0.000000 9 Si 3.889753 3.103029 3.152675 0.000000 10 C 4.677296 3.989520 3.292449 1.892760 0.000000 11 H 5.695480 4.818961 4.297980 2.498670 1.096739 12 H 4.916499 4.605624 3.599650 2.497812 1.095194 13 H 4.397182 3.650945 2.773704 2.527190 1.096037 14 C 5.290379 4.778533 4.858457 1.894166 3.085746 15 H 6.226491 5.523364 5.610878 2.504164 3.279234 16 H 5.421749 4.938802 5.320245 2.518696 4.052399 17 H 5.455705 5.271113 5.046869 2.502150 3.308640 18 C 4.511956 3.064749 3.896130 1.897506 3.093146 19 C 4.952265 3.567414 4.799974 2.881901 4.410894 20 C 5.907603 4.374330 5.790181 4.196144 5.532602 21 C 6.427975 4.721094 6.027664 4.729197 5.661461 22 C 6.104339 4.355313 5.345469 4.211444 4.719032 23 C 5.182933 3.542920 4.253664 2.902930 3.337833 24 H 5.302775 3.781505 4.052471 3.032184 2.806068 25 H 6.812975 5.059173 5.907493 5.058460 5.245296 26 H 7.323369 5.612852 6.979801 5.816253 6.703952 27 H 6.497101 5.088932 6.613182 5.036031 6.510371 28 H 4.893264 3.824709 5.031032 2.996755 4.774333 29 C 3.716294 4.496234 2.960144 4.016211 3.554661 30 H 4.780668 5.401671 3.863420 4.409633 3.605091 31 H 3.859427 4.928680 3.325211 4.990553 4.550092 32 H 3.331943 3.775236 2.136745 3.505307 2.870013 33 H 4.296535 5.350653 4.323465 4.510523 4.745744 34 H 3.484778 4.225533 3.990899 3.413702 4.546817 11 12 13 14 15 11 H 0.000000 12 H 1.767913 0.000000 13 H 1.769378 1.768951 0.000000 14 C 3.308994 3.262372 4.057829 0.000000 15 H 3.127710 3.529072 4.308189 1.096290 0.000000 16 H 4.310299 4.287659 4.940199 1.096607 1.767775 17 H 3.641428 3.110355 4.311319 1.095970 1.773707 18 C 3.273527 4.046075 3.359113 3.089210 3.309836 19 C 4.586919 5.277946 4.733271 3.531977 3.786898 20 C 5.579196 6.485448 5.724691 4.846371 4.946074 21 C 5.570039 6.711754 5.671071 5.639154 5.603201 22 C 4.558238 5.808429 4.596169 5.384163 5.301493 23 C 3.275198 4.422138 3.285548 4.236593 4.238563 24 H 2.658111 3.892103 2.553834 4.492945 4.449889 25 H 4.981823 6.337731 4.976967 6.293297 6.135656 26 H 6.563504 7.766302 6.666046 6.678464 6.595374 27 H 6.578074 7.416792 6.748198 5.458821 5.581499 28 H 5.056386 5.481216 5.230228 3.219533 3.646108 29 C 4.556999 2.907609 3.522269 4.900611 5.654585 30 H 4.449479 2.708040 3.697046 5.052943 5.661898 31 H 5.558118 3.947903 4.353275 5.940850 6.732703 32 H 3.901353 2.481651 2.594715 4.748233 5.432476 33 H 5.677571 4.055921 5.109130 4.659396 5.567211 34 H 5.432585 4.316395 5.041662 3.414128 4.494774 16 17 18 19 20 16 H 0.000000 17 H 1.769341 0.000000 18 C 3.302658 4.046312 0.000000 19 C 3.288803 4.558766 1.408718 0.000000 20 C 4.555203 5.903255 2.448164 1.395095 0.000000 21 C 5.567473 6.695457 2.831861 2.417159 1.396532 22 C 5.584927 6.372709 2.446989 2.782225 2.412661 23 C 4.605527 5.149019 1.406779 2.402888 2.784137 24 H 5.079481 5.263618 2.163834 3.396770 3.871527 25 H 6.582483 7.246373 3.426634 3.869544 3.400014 26 H 6.554901 7.746667 3.918935 3.403525 2.158358 27 H 4.971517 6.499120 3.428304 2.154978 1.087320 28 H 2.674426 4.174241 2.167406 1.088913 2.140359 29 C 5.582655 4.437575 5.663673 6.651540 7.913792 30 H 5.857266 4.457520 6.144174 7.212950 8.496538 31 H 6.556074 5.470498 6.535865 7.483381 8.702914 32 H 5.479251 4.514234 4.956371 6.047295 7.230751 33 H 5.049973 3.916776 6.289761 6.941137 8.299101 34 H 3.379764 3.037407 4.884993 5.160597 6.489636 21 22 23 24 25 21 C 0.000000 22 C 1.395126 0.000000 23 C 2.418470 1.396854 0.000000 24 H 3.394397 2.142521 1.087591 0.000000 25 H 2.156071 1.087337 2.155759 2.460035 0.000000 26 H 1.087074 2.157560 3.405090 4.290397 2.487115 27 H 2.157386 3.399813 3.871439 4.958844 4.301114 28 H 3.393799 3.870904 3.398143 4.310821 4.958238 29 C 8.322264 7.574733 6.244241 5.850701 8.162878 30 H 8.861907 8.035932 6.664807 6.169069 8.578480 31 H 9.091141 8.347438 7.066727 6.659861 8.896305 32 H 7.504351 6.672913 5.369019 4.907468 7.195093 33 H 9.026405 8.556118 7.243587 7.114582 9.333506 34 H 7.431372 7.259069 6.095112 6.302194 8.187640 26 27 28 29 30 26 H 0.000000 27 H 2.487888 0.000000 28 H 4.289094 2.457611 0.000000 29 C 9.370008 8.717986 6.607889 0.000000 30 H 9.922243 9.336697 7.191095 1.098696 0.000000 31 H 10.111499 9.484716 7.432604 1.099309 1.758904 32 H 8.530332 8.099632 6.163293 1.090836 1.767984 33 H 10.091036 8.910687 6.552044 2.188079 2.511442 34 H 8.457367 6.941569 4.566807 3.500000 4.121879 31 32 33 34 31 H 0.000000 32 H 1.769822 0.000000 33 H 2.567234 3.106754 0.000000 34 H 4.102916 3.858744 2.285506 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1933060 0.3273016 0.3251477 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.4147849135 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.007188 -0.009301 -0.004163 Rot= 1.000000 0.000281 0.000315 -0.000104 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) = -796.935245845 A.U. after 11 cycles NFock= 11 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 0.001222681 -0.002351401 -0.001530766 2 6 -0.003019787 0.003708977 0.002616735 3 6 -0.002573799 0.003810037 0.001909970 4 1 0.002835462 -0.005036453 -0.002002351 5 6 0.001251673 0.001362112 -0.001113475 6 1 0.000082023 -0.000132204 0.000046370 7 1 0.000004097 -0.000012234 -0.000032203 8 1 -0.000430447 0.000358131 -0.000208808 9 14 -0.001053623 -0.000736392 0.000549059 10 6 -0.000252389 0.000401848 0.000417546 11 1 -0.000040701 -0.000039894 0.000085699 12 1 0.000190783 0.000166616 0.000266004 13 1 0.000015123 0.000009937 0.000024975 14 6 0.000056551 0.000019544 -0.000095217 15 1 0.000061613 -0.000043787 0.000037799 16 1 -0.000003430 0.000073381 0.000002752 17 1 0.000055795 -0.000033545 0.000052106 18 6 0.000038784 0.000032119 -0.000028129 19 6 0.000009492 -0.000028212 0.000050571 20 6 0.000023509 -0.000001977 -0.000005453 21 6 0.000007079 -0.000002289 -0.000007814 22 6 -0.000009787 -0.000003534 -0.000017281 23 6 -0.000003379 -0.000022283 0.000012946 24 1 0.000000248 0.000003363 0.000005518 25 1 -0.000002620 -0.000003170 0.000000583 26 1 -0.000003656 -0.000003056 -0.000001053 27 1 -0.000001456 -0.000004080 0.000003637 28 1 0.000028774 0.000028214 0.000008296 29 6 0.000466287 -0.000514134 -0.000388976 30 1 0.000061148 0.000016106 -0.000007602 31 1 -0.000054080 0.000000984 0.000005546 32 1 0.000196797 -0.000142637 -0.000080055 33 1 0.000033320 -0.000038848 -0.000019797 34 1 0.000807913 -0.000841238 -0.000557134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005036453 RMS 0.001044418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004342598 RMS 0.000618064 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 --- 0.00109 0.00110 0.00121 0.00168 0.00222 Eigenvalues --- 0.00265 0.01068 0.01291 0.01843 0.01991 Eigenvalues --- 0.02073 0.02137 0.02144 0.02254 0.02350 Eigenvalues --- 0.02373 0.02479 0.02544 0.02907 0.02992 Eigenvalues --- 0.03245 0.03554 0.03858 0.04486 0.04700 Eigenvalues --- 0.05051 0.05109 0.05365 0.05458 0.05592 Eigenvalues --- 0.06919 0.07006 0.08347 0.09719 0.11765 Eigenvalues --- 0.12249 0.12800 0.13327 0.13627 0.13985 Eigenvalues --- 0.14621 0.14745 0.15188 0.15404 0.15510 Eigenvalues --- 0.15715 0.15984 0.15997 0.16030 0.16078 Eigenvalues --- 0.16152 0.16295 0.16374 0.16662 0.17332 Eigenvalues --- 0.18021 0.19022 0.19252 0.19781 0.19999 Eigenvalues --- 0.20224 0.21934 0.22013 0.23278 0.27043 Eigenvalues --- 0.28366 0.32324 0.33442 0.33752 0.33792 Eigenvalues --- 0.33862 0.33995 0.34060 0.34070 0.34157 Eigenvalues --- 0.34163 0.34244 0.34359 0.34532 0.34681 Eigenvalues --- 0.34768 0.34971 0.35122 0.35128 0.35144 Eigenvalues --- 0.35160 0.35178 0.39135 0.41276 0.41411 Eigenvalues --- 0.43077 0.45637 0.45761 0.46654 0.60752 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.94503330D-04 EMin= 1.08959594D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02795648 RMS(Int)= 0.00042365 Iteration 2 RMS(Cart)= 0.00057318 RMS(Int)= 0.00005857 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005857 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000349 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000381 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53733 0.00016 0.00000 -0.00060 -0.00060 2.53673 R2 2.84257 -0.00011 0.00000 -0.00068 -0.00068 2.84189 R3 2.06203 -0.00001 0.00000 0.00003 0.00003 2.06206 R4 2.86517 0.00009 0.00000 0.00217 0.00217 2.86734 R5 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R6 2.08098 -0.00006 0.00000 0.00003 0.00003 2.08100 R7 2.91737 -0.00153 0.00000 -0.00042 -0.00042 2.91695 R8 3.64274 0.00133 0.00000 0.00166 0.00166 3.64439 R9 2.07276 0.00006 0.00000 -0.00006 -0.00006 2.07270 R10 2.07044 -0.00002 0.00000 0.00017 0.00017 2.07061 R11 2.06774 0.00007 0.00000 0.00018 0.00018 2.06792 R12 3.57680 0.00013 0.00000 0.00066 0.00066 3.57746 R13 3.57946 -0.00002 0.00000 0.00023 0.00023 3.57968 R14 3.58577 0.00007 0.00000 0.00075 0.00075 3.58652 R15 2.07254 0.00006 0.00000 0.00015 0.00015 2.07269 R16 2.06962 -0.00032 0.00000 -0.00060 -0.00060 2.06902 R17 2.07121 0.00000 0.00000 0.00008 0.00008 2.07129 R18 2.07169 -0.00002 0.00000 -0.00005 -0.00005 2.07164 R19 2.07229 0.00003 0.00000 -0.00006 -0.00006 2.07223 R20 2.07108 -0.00007 0.00000 -0.00006 -0.00006 2.07102 R21 2.66209 0.00005 0.00000 -0.00020 -0.00020 2.66190 R22 2.65843 0.00002 0.00000 0.00034 0.00034 2.65877 R23 2.63635 0.00000 0.00000 0.00022 0.00022 2.63657 R24 2.05775 0.00001 0.00000 0.00000 0.00000 2.05775 R25 2.63906 -0.00001 0.00000 -0.00025 -0.00025 2.63882 R26 2.05474 0.00000 0.00000 0.00001 0.00001 2.05474 R27 2.63641 0.00000 0.00000 0.00021 0.00021 2.63661 R28 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05425 R29 2.63967 -0.00002 0.00000 -0.00030 -0.00030 2.63937 R30 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05525 0.00000 0.00000 -0.00001 -0.00001 2.05524 R32 2.07624 -0.00006 0.00000 0.00000 0.00000 2.07623 R33 2.07739 0.00000 0.00000 -0.00022 -0.00022 2.07717 R34 2.06138 0.00003 0.00000 0.00018 0.00018 2.06156 A1 2.26554 -0.00036 0.00000 -0.00347 -0.00349 2.26205 A2 2.02786 0.00019 0.00000 0.00162 0.00160 2.02946 A3 1.98938 0.00016 0.00000 0.00151 0.00149 1.99087 A4 2.28898 0.00007 0.00000 -0.00250 -0.00263 2.28635 A5 2.00644 0.00031 0.00000 0.00262 0.00249 2.00893 A6 1.98384 -0.00021 0.00000 0.00236 0.00223 1.98607 A7 1.84408 0.00041 0.00000 0.00188 0.00132 1.84539 A8 2.03253 -0.00159 0.00000 -0.01597 -0.01619 2.01634 A9 1.94343 0.00182 0.00000 0.02564 0.02564 1.96907 A10 1.89250 -0.00182 0.00000 -0.02512 -0.02521 1.86729 A11 1.73335 0.00150 0.00000 0.01223 0.01216 1.74551 A12 1.98620 0.00001 0.00000 0.00281 0.00292 1.98912 A13 1.93415 0.00034 0.00000 0.00032 0.00032 1.93447 A14 1.92781 0.00015 0.00000 0.00303 0.00303 1.93084 A15 1.97011 -0.00088 0.00000 -0.00428 -0.00428 1.96583 A16 1.88483 -0.00013 0.00000 -0.00032 -0.00032 1.88451 A17 1.87145 0.00019 0.00000 -0.00084 -0.00084 1.87061 A18 1.87203 0.00035 0.00000 0.00216 0.00216 1.87419 A19 1.96878 0.00103 0.00000 0.01593 0.01594 1.98471 A20 1.89604 -0.00031 0.00000 -0.00289 -0.00292 1.89312 A21 1.87944 -0.00037 0.00000 -0.00629 -0.00629 1.87315 A22 1.90491 -0.00029 0.00000 -0.00220 -0.00222 1.90270 A23 1.90918 -0.00034 0.00000 -0.00470 -0.00468 1.90449 A24 1.90455 0.00028 0.00000 -0.00021 -0.00024 1.90431 A25 1.92962 0.00008 0.00000 -0.00341 -0.00341 1.92621 A26 1.92992 -0.00004 0.00000 0.00226 0.00226 1.93217 A27 1.96743 -0.00001 0.00000 0.00165 0.00165 1.96908 A28 1.87660 -0.00005 0.00000 -0.00045 -0.00045 1.87615 A29 1.87781 -0.00005 0.00000 -0.00047 -0.00047 1.87734 A30 1.87908 0.00008 0.00000 0.00036 0.00035 1.87943 A31 1.93545 -0.00011 0.00000 0.00011 0.00011 1.93556 A32 1.95404 0.00012 0.00000 0.00015 0.00015 1.95419 A33 1.93315 -0.00004 0.00000 -0.00079 -0.00079 1.93236 A34 1.87519 -0.00002 0.00000 0.00018 0.00018 1.87537 A35 1.88516 0.00007 0.00000 0.00074 0.00074 1.88590 A36 1.87800 -0.00001 0.00000 -0.00035 -0.00035 1.87765 A37 2.10464 0.00012 0.00000 0.00062 0.00062 2.10526 A38 2.13336 -0.00009 0.00000 -0.00033 -0.00033 2.13303 A39 2.04514 -0.00003 0.00000 -0.00029 -0.00029 2.04485 A40 2.12326 0.00001 0.00000 0.00014 0.00014 2.12340 A41 2.09194 0.00003 0.00000 0.00032 0.00032 2.09226 A42 2.06798 -0.00004 0.00000 -0.00047 -0.00047 2.06752 A43 2.09373 0.00000 0.00000 0.00003 0.00003 2.09377 A44 2.09381 0.00000 0.00000 -0.00020 -0.00020 2.09360 A45 2.09564 0.00000 0.00000 0.00017 0.00017 2.09581 A46 2.08727 0.00000 0.00000 -0.00007 -0.00007 2.08721 A47 2.09757 0.00000 0.00000 0.00022 0.00022 2.09779 A48 2.09834 0.00000 0.00000 -0.00015 -0.00015 2.09819 A49 2.09518 0.00001 0.00000 -0.00002 -0.00002 2.09515 A50 2.09553 0.00000 0.00000 -0.00008 -0.00008 2.09546 A51 2.09248 -0.00001 0.00000 0.00010 0.00010 2.09257 A52 2.12178 0.00001 0.00000 0.00020 0.00020 2.12199 A53 2.09074 0.00000 0.00000 -0.00012 -0.00012 2.09062 A54 2.07066 -0.00001 0.00000 -0.00009 -0.00009 2.07058 A55 1.93012 0.00001 0.00000 0.00256 0.00256 1.93268 A56 1.93361 0.00003 0.00000 -0.00246 -0.00246 1.93115 A57 1.97811 -0.00009 0.00000 -0.00125 -0.00125 1.97686 A58 1.85535 -0.00001 0.00000 0.00011 0.00011 1.85546 A59 1.87969 0.00012 0.00000 0.00107 0.00107 1.88077 A60 1.88178 -0.00006 0.00000 0.00009 0.00009 1.88186 D1 -0.07297 0.00018 0.00000 -0.00096 -0.00097 -0.07394 D2 -3.11194 -0.00193 0.00000 -0.03349 -0.03348 3.13776 D3 3.10120 0.00064 0.00000 0.01264 0.01264 3.11384 D4 0.06223 -0.00147 0.00000 -0.01988 -0.01987 0.04235 D5 2.22332 0.00016 0.00000 -0.01628 -0.01628 2.20704 D6 -2.00729 0.00017 0.00000 -0.01608 -0.01609 -2.02337 D7 0.11065 0.00006 0.00000 -0.01866 -0.01866 0.09198 D8 -0.95026 -0.00029 0.00000 -0.02964 -0.02964 -0.97991 D9 1.10231 -0.00028 0.00000 -0.02944 -0.02944 1.07287 D10 -3.06294 -0.00039 0.00000 -0.03202 -0.03202 -3.09496 D11 3.05432 -0.00434 0.00000 0.00000 0.00000 3.05432 D12 0.95269 -0.00134 0.00000 0.04052 0.04051 0.99320 D13 -1.36381 -0.00167 0.00000 0.02553 0.02563 -1.33818 D14 -0.18884 -0.00223 0.00000 0.03221 0.03219 -0.15665 D15 -2.29047 0.00077 0.00000 0.07273 0.07270 -2.21777 D16 1.67621 0.00044 0.00000 0.05774 0.05782 1.73403 D17 0.86387 -0.00106 0.00000 0.00980 0.00995 0.87381 D18 2.95198 -0.00090 0.00000 0.01158 0.01173 2.96370 D19 -1.23554 -0.00093 0.00000 0.01358 0.01373 -1.22182 D20 -1.21170 0.00082 0.00000 0.03674 0.03661 -1.17509 D21 0.87641 0.00098 0.00000 0.03852 0.03839 0.91480 D22 2.97208 0.00094 0.00000 0.04052 0.04039 3.01247 D23 -3.12245 0.00008 0.00000 0.03528 0.03526 -3.08719 D24 -1.03435 0.00024 0.00000 0.03706 0.03704 -0.99730 D25 1.06132 0.00020 0.00000 0.03906 0.03904 1.10036 D26 1.26315 -0.00072 0.00000 0.00984 0.00986 1.27301 D27 -0.85121 -0.00081 0.00000 0.00430 0.00432 -0.84690 D28 -2.91173 -0.00077 0.00000 0.00959 0.00960 -2.90213 D29 -3.08337 0.00105 0.00000 0.02618 0.02624 -3.05713 D30 1.08545 0.00097 0.00000 0.02064 0.02069 1.10614 D31 -0.97506 0.00101 0.00000 0.02593 0.02597 -0.94909 D32 -1.07635 -0.00021 0.00000 0.00503 0.00497 -1.07138 D33 3.09247 -0.00030 0.00000 -0.00051 -0.00058 3.09189 D34 1.03196 -0.00026 0.00000 0.00478 0.00470 1.03666 D35 3.08756 -0.00008 0.00000 -0.02223 -0.02224 3.06532 D36 -1.11933 -0.00012 0.00000 -0.02353 -0.02354 -1.14287 D37 0.98503 -0.00006 0.00000 -0.02035 -0.02035 0.96468 D38 -1.08631 0.00000 0.00000 -0.01698 -0.01698 -1.10329 D39 0.98998 -0.00005 0.00000 -0.01829 -0.01828 0.97170 D40 3.09434 0.00002 0.00000 -0.01510 -0.01509 3.07925 D41 0.99631 -0.00003 0.00000 -0.02136 -0.02135 0.97496 D42 3.07260 -0.00008 0.00000 -0.02266 -0.02266 3.04995 D43 -1.10622 -0.00001 0.00000 -0.01947 -0.01947 -1.12569 D44 -3.11639 0.00046 0.00000 0.00505 0.00504 -3.11135 D45 -1.02222 0.00044 0.00000 0.00545 0.00545 -1.01677 D46 1.07394 0.00047 0.00000 0.00457 0.00456 1.07851 D47 1.01364 -0.00043 0.00000 -0.01136 -0.01136 1.00228 D48 3.10780 -0.00045 0.00000 -0.01096 -0.01095 3.09686 D49 -1.07922 -0.00042 0.00000 -0.01184 -0.01183 -1.09105 D50 -1.07186 -0.00001 0.00000 -0.00423 -0.00423 -1.07608 D51 1.02231 -0.00003 0.00000 -0.00382 -0.00382 1.01849 D52 3.11847 0.00000 0.00000 -0.00470 -0.00471 3.11377 D53 1.14465 -0.00040 0.00000 0.00214 0.00214 1.14678 D54 -1.98649 -0.00040 0.00000 0.00097 0.00096 -1.98553 D55 -2.99322 0.00041 0.00000 0.01482 0.01482 -2.97840 D56 0.15882 0.00041 0.00000 0.01364 0.01365 0.17247 D57 -0.91037 0.00003 0.00000 0.00922 0.00922 -0.90115 D58 2.24167 0.00003 0.00000 0.00805 0.00805 2.24972 D59 -3.13076 0.00000 0.00000 -0.00144 -0.00144 -3.13220 D60 0.01441 0.00001 0.00000 -0.00058 -0.00058 0.01383 D61 0.00089 0.00000 0.00000 -0.00032 -0.00032 0.00057 D62 -3.13713 0.00001 0.00000 0.00054 0.00054 -3.13659 D63 3.13146 0.00000 0.00000 0.00103 0.00103 3.13249 D64 -0.01260 0.00000 0.00000 0.00101 0.00101 -0.01159 D65 -0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00013 D66 3.13910 0.00000 0.00000 -0.00013 -0.00013 3.13897 D67 -0.00099 0.00000 0.00000 0.00036 0.00036 -0.00063 D68 -3.14024 0.00000 0.00000 0.00076 0.00076 -3.13947 D69 3.13707 -0.00001 0.00000 -0.00049 -0.00049 3.13658 D70 -0.00217 0.00000 0.00000 -0.00009 -0.00009 -0.00226 D71 0.00020 0.00000 0.00000 0.00004 0.00004 0.00024 D72 -3.14024 0.00000 0.00000 0.00022 0.00022 -3.14002 D73 3.13944 -0.00001 0.00000 -0.00036 -0.00036 3.13908 D74 -0.00100 0.00000 0.00000 -0.00018 -0.00018 -0.00119 D75 0.00065 0.00000 0.00000 -0.00046 -0.00046 0.00019 D76 -3.14018 0.00000 0.00000 -0.00008 -0.00008 -3.14026 D77 3.14109 0.00000 0.00000 -0.00064 -0.00064 3.14045 D78 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D79 -0.00074 0.00000 0.00000 0.00050 0.00050 -0.00024 D80 -3.13990 0.00000 0.00000 0.00052 0.00052 -3.13937 D81 3.14009 0.00000 0.00000 0.00012 0.00012 3.14021 D82 0.00093 0.00000 0.00000 0.00014 0.00014 0.00108 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.117621 0.001800 NO RMS Displacement 0.028003 0.001200 NO Predicted change in Energy=-2.038917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141657 0.281729 -0.029675 2 6 0 1.302013 0.821795 0.375158 3 6 0 2.095582 0.632032 1.654427 4 1 0 3.027221 1.202447 1.515291 5 6 0 2.500951 -0.822192 1.976241 6 1 0 2.973728 -1.296730 1.107724 7 1 0 3.215196 -0.849070 2.806744 8 1 0 1.646664 -1.444659 2.259459 9 14 0 1.339904 1.584265 3.151568 10 6 0 -0.253723 0.811114 3.819740 11 1 0 -0.592619 1.348036 4.714100 12 1 0 -1.054908 0.871909 3.075993 13 1 0 -0.132507 -0.243386 4.093095 14 6 0 0.983140 3.364701 2.612041 15 1 0 0.579398 3.952243 3.444855 16 1 0 1.886791 3.874738 2.257423 17 1 0 0.250944 3.383403 1.796799 18 6 0 2.646713 1.602129 4.527785 19 6 0 3.858486 2.299863 4.357585 20 6 0 4.838648 2.318273 5.350340 21 6 0 4.629720 1.633927 6.549489 22 6 0 3.438248 0.934787 6.745138 23 6 0 2.462981 0.921585 5.745421 24 1 0 1.541986 0.371053 5.922985 25 1 0 3.266995 0.400278 7.676418 26 1 0 5.390254 1.646971 7.326102 27 1 0 5.763228 2.867648 5.190314 28 1 0 4.044993 2.845767 3.434039 29 6 0 -0.711788 -0.764290 0.632959 30 1 0 -1.746012 -0.410109 0.742813 31 1 0 -0.760474 -1.672659 0.015935 32 1 0 -0.351523 -1.051294 1.621882 33 1 0 -0.232410 0.611993 -1.000090 34 1 0 1.725109 1.568346 -0.298638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342381 0.000000 3 C 2.603216 1.517330 0.000000 4 H 3.400165 2.102652 1.101219 0.000000 5 C 3.287645 2.589133 1.543586 2.142101 0.000000 6 H 3.435963 2.796325 2.188641 2.532757 1.096825 7 H 4.332508 3.516343 2.185186 2.431441 1.095721 8 H 3.238147 2.967522 2.209126 3.076831 1.094296 9 Si 3.640426 2.879453 1.928530 2.381224 2.918982 10 C 3.905710 3.779626 3.199982 4.028427 3.695187 11 H 4.917273 4.763715 4.135297 4.832889 4.666469 12 H 3.380126 3.584982 3.464676 4.382788 4.089446 13 H 4.165110 4.124987 3.417286 4.326591 3.428001 14 C 4.146260 3.401720 3.101940 3.171194 4.498674 15 H 5.073130 4.443526 4.065495 4.156493 5.352049 16 H 4.602828 3.633917 3.304896 2.998747 4.745251 17 H 3.601157 3.112498 3.315569 3.541685 4.773024 18 C 5.365557 4.434123 3.082372 3.062621 3.522634 19 C 6.093910 4.957819 3.632707 3.158158 4.154628 20 C 7.426560 6.284876 4.901795 4.385651 5.168355 21 C 8.078152 7.060847 5.602436 5.300691 5.610595 22 C 7.562545 6.719592 5.273496 5.252798 5.167967 23 C 6.256971 5.495228 4.117652 4.276827 4.153182 24 H 6.115804 5.571278 4.312211 4.724923 4.233230 25 H 8.316590 7.572796 6.139243 6.217753 5.879905 26 H 9.138879 8.106186 6.637233 6.288644 6.562457 27 H 8.095513 6.875586 5.563462 4.874876 5.881126 28 H 5.814434 4.580083 3.444974 2.723592 4.238297 29 C 1.503865 2.576339 3.297641 4.315873 3.482736 30 H 2.153757 3.308053 4.083496 5.097138 4.441605 31 H 2.153034 3.256562 4.019118 4.986075 3.899101 32 H 2.178948 2.792304 2.970348 4.062835 2.883517 33 H 1.091194 2.071178 3.530779 4.159444 4.287971 34 H 2.057923 1.091032 2.197361 2.262680 3.389938 6 7 8 9 10 6 H 0.000000 7 H 1.773520 0.000000 8 H 1.763370 1.764805 0.000000 9 Si 3.891890 3.091398 3.172434 0.000000 10 C 4.713224 3.976905 3.336834 1.893109 0.000000 11 H 5.720102 4.792153 4.340368 2.496388 1.096821 12 H 4.980662 4.611730 3.651261 2.499657 1.094876 13 H 4.435163 3.637123 2.823248 2.528789 1.096078 14 C 5.287187 4.772405 4.867702 1.894287 3.083695 15 H 6.224687 5.514275 5.627679 2.504338 3.271288 16 H 5.408080 4.937690 5.324814 2.518899 4.050732 17 H 5.458207 5.265036 5.047006 2.501626 3.311141 18 C 4.495235 3.048529 3.927889 1.897905 3.088618 19 C 4.927462 3.568573 4.828637 2.882675 4.406349 20 C 5.877581 4.374647 5.822539 4.196973 5.526889 21 C 6.398739 4.708959 6.064707 4.729823 5.654782 22 C 6.080780 4.329301 5.384501 4.211724 4.712101 23 C 5.166238 3.512388 4.291551 2.903191 3.331805 24 H 5.293215 3.741562 4.090133 3.032074 2.800332 25 H 6.790698 5.027652 5.947496 5.058634 5.238150 26 H 7.291995 5.602293 7.017372 5.816872 6.696843 27 H 6.464588 5.097830 6.643192 5.036801 6.504730 28 H 4.870280 3.838474 5.053649 2.998114 4.771534 29 C 3.753921 4.489291 2.944605 4.008558 3.584313 30 H 4.816140 5.391297 3.857559 4.393461 3.631225 31 H 3.908657 4.926750 3.298439 4.985111 4.571090 32 H 3.373707 3.763812 2.134009 3.485259 2.882483 33 H 4.285490 5.339726 4.287819 4.544639 4.823989 34 H 3.427181 4.208047 3.953253 3.471680 4.631438 11 12 13 14 15 11 H 0.000000 12 H 1.767429 0.000000 13 H 1.769173 1.768956 0.000000 14 C 3.311889 3.253138 4.056659 0.000000 15 H 3.125140 3.506490 4.304687 1.096264 0.000000 16 H 4.308940 4.282597 4.940264 1.096575 1.767846 17 H 3.655813 3.106315 4.309712 1.095938 1.774134 18 C 3.254619 4.042638 3.364364 3.089371 3.312033 19 C 4.565678 5.274749 4.739842 3.528232 3.783630 20 C 5.553811 6.480635 5.731940 4.843371 4.943879 21 C 5.542852 6.705285 5.677762 5.638849 5.605216 22 C 4.532524 5.801296 4.601273 5.386514 5.307536 23 C 3.253025 4.416317 3.289969 4.239907 4.245630 24 H 2.640536 3.885882 2.555378 4.498509 4.460115 25 H 4.956833 6.329708 4.981077 6.296962 6.143758 26 H 6.535035 7.759140 6.672831 6.677996 6.597173 27 H 6.552312 7.412173 6.755895 5.453788 5.576295 28 H 5.038770 5.480265 5.237245 3.212463 3.637961 29 C 4.596938 2.960286 3.546752 4.882429 5.640888 30 H 4.493608 2.750441 3.722309 5.019111 5.633710 31 H 5.587981 3.990673 4.365822 5.929161 6.722520 32 H 3.921317 2.511553 2.609134 4.718342 5.406036 33 H 5.772649 4.166355 5.165481 4.701324 5.619061 34 H 5.527020 4.427376 5.101023 3.499923 4.583598 16 17 18 19 20 16 H 0.000000 17 H 1.769062 0.000000 18 C 3.301027 4.046100 0.000000 19 C 3.283062 4.554782 1.408615 0.000000 20 C 4.549965 5.899931 2.448272 1.395213 0.000000 21 C 5.564775 6.694954 2.832069 2.417171 1.396401 22 C 5.584794 6.375005 2.447148 2.782165 2.412595 23 C 4.606434 5.152210 1.406960 2.402743 2.783993 24 H 5.082425 5.269388 2.163921 3.396610 3.871378 25 H 6.583491 7.250209 3.426820 3.869488 3.399917 26 H 6.552000 7.746024 3.919133 3.403626 2.158367 27 H 4.964156 6.493629 3.428287 2.154962 1.087323 28 H 2.664778 4.167063 2.167511 1.088914 2.140175 29 C 5.559864 4.414152 5.661196 6.644493 7.909692 30 H 5.818180 4.414687 6.137682 7.198675 8.487115 31 H 6.542622 5.455109 6.533755 7.481020 8.702505 32 H 5.447913 4.478850 4.947155 6.036432 7.224490 33 H 5.074240 3.966980 6.310873 6.949030 8.303914 34 H 3.446598 3.139817 4.913741 5.173667 6.493649 21 22 23 24 25 21 C 0.000000 22 C 1.395235 0.000000 23 C 2.418412 1.396695 0.000000 24 H 3.394328 2.142322 1.087587 0.000000 25 H 2.156126 1.087341 2.155679 2.459887 0.000000 26 H 1.087065 2.157557 3.404947 4.290206 2.487005 27 H 2.157375 3.399848 3.871297 4.958698 4.301141 28 H 3.393595 3.870835 3.398194 4.310929 4.958173 29 C 8.323970 7.580792 6.249688 5.861133 8.172959 30 H 8.862591 8.044452 6.671965 6.185089 8.594292 31 H 9.092581 8.349265 7.067374 6.661180 8.899471 32 H 7.503633 6.674926 5.368171 4.909983 7.201260 33 H 9.037743 8.577091 7.270687 7.150909 9.358016 34 H 7.438946 7.276746 6.123186 6.338426 8.206298 26 27 28 29 30 26 H 0.000000 27 H 2.488123 0.000000 28 H 4.288938 2.457094 0.000000 29 C 9.372687 8.711274 6.595872 0.000000 30 H 9.924594 9.322695 7.167926 1.098695 0.000000 31 H 10.113849 9.484054 7.429141 1.099192 1.758883 32 H 8.531516 8.092095 6.148199 1.090931 1.768750 33 H 10.100049 8.908241 6.553428 2.188792 2.524559 34 H 8.460268 6.937088 4.576740 3.499648 4.128873 31 32 33 34 31 H 0.000000 32 H 1.769859 0.000000 33 H 2.555542 3.107321 0.000000 34 H 4.096486 3.855297 2.288783 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1883042 0.3267851 0.3252153 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.7748841196 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.003166 0.000885 -0.000093 Rot= 1.000000 -0.000498 -0.000247 -0.000682 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) = -796.935449683 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 0.001712013 -0.002686843 -0.001533689 2 6 -0.002363847 0.003786633 0.002202846 3 6 -0.000772649 0.001660485 0.000687736 4 1 0.001459295 -0.002647876 -0.001414642 5 6 -0.000001434 -0.000015707 0.000022257 6 1 0.000046497 0.000014473 -0.000004908 7 1 -0.000022354 -0.000003580 0.000014506 8 1 -0.000100061 -0.000043608 -0.000046642 9 14 -0.000084540 0.000000009 -0.000074709 10 6 0.000021159 -0.000076790 0.000008492 11 1 0.000007853 0.000006149 -0.000005128 12 1 -0.000036762 0.000044474 -0.000014371 13 1 -0.000000865 0.000002546 -0.000023972 14 6 0.000027691 -0.000081389 0.000005686 15 1 -0.000010629 0.000007670 0.000000765 16 1 -0.000008652 0.000012621 -0.000004808 17 1 0.000003040 0.000030465 -0.000008193 18 6 -0.000016953 -0.000018085 0.000058315 19 6 0.000084942 0.000039560 0.000060982 20 6 -0.000023308 0.000023820 -0.000079601 21 6 -0.000053311 -0.000075703 0.000057867 22 6 0.000107212 0.000050541 0.000044901 23 6 -0.000059458 0.000013609 -0.000141145 24 1 0.000015385 -0.000009329 0.000023814 25 1 -0.000006300 -0.000004425 -0.000002991 26 1 0.000014617 -0.000003611 -0.000007063 27 1 0.000006280 -0.000017409 0.000012363 28 1 -0.000017010 -0.000024973 -0.000005483 29 6 -0.000025864 0.000102740 0.000012526 30 1 -0.000033998 -0.000013380 0.000032833 31 1 -0.000004443 0.000001563 0.000037150 32 1 0.000055637 -0.000029178 0.000051713 33 1 0.000017274 -0.000030215 0.000019110 34 1 0.000063542 -0.000015256 0.000013484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786633 RMS 0.000716792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560215 RMS 0.000314584 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= -2.04D-04 DEPred=-2.04D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 9.9154D-01 5.6322D-01 Trust test= 1.00D+00 RLast= 1.88D-01 DXMaxT set to 5.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00110 0.00121 0.00165 0.00221 Eigenvalues --- 0.00262 0.01043 0.01291 0.01863 0.01991 Eigenvalues --- 0.02072 0.02137 0.02144 0.02254 0.02350 Eigenvalues --- 0.02373 0.02479 0.02540 0.02909 0.02988 Eigenvalues --- 0.03280 0.03544 0.03866 0.04476 0.04721 Eigenvalues --- 0.05057 0.05106 0.05370 0.05465 0.05586 Eigenvalues --- 0.06911 0.07027 0.08359 0.09732 0.11763 Eigenvalues --- 0.12284 0.12782 0.13341 0.13625 0.14031 Eigenvalues --- 0.14661 0.14748 0.15190 0.15403 0.15507 Eigenvalues --- 0.15733 0.15985 0.15997 0.16031 0.16082 Eigenvalues --- 0.16165 0.16295 0.16382 0.16682 0.17327 Eigenvalues --- 0.18020 0.19025 0.19409 0.19784 0.20004 Eigenvalues --- 0.20218 0.21934 0.22013 0.23278 0.27033 Eigenvalues --- 0.28408 0.32328 0.33447 0.33752 0.33799 Eigenvalues --- 0.33861 0.33993 0.34062 0.34071 0.34156 Eigenvalues --- 0.34170 0.34243 0.34362 0.34532 0.34678 Eigenvalues --- 0.34768 0.34972 0.35122 0.35128 0.35144 Eigenvalues --- 0.35160 0.35178 0.39132 0.41276 0.41411 Eigenvalues --- 0.43077 0.45637 0.45761 0.46654 0.60770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.29012876D-06 EMin= 1.09038312D-03 Quartic linear search produced a step of 0.03992. Iteration 1 RMS(Cart)= 0.00753421 RMS(Int)= 0.00003814 Iteration 2 RMS(Cart)= 0.00004367 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53673 -0.00001 -0.00002 0.00002 0.00000 2.53673 R2 2.84189 0.00003 -0.00003 0.00017 0.00014 2.84203 R3 2.06206 -0.00003 0.00000 -0.00010 -0.00010 2.06196 R4 2.86734 -0.00027 0.00009 -0.00014 -0.00005 2.86728 R5 2.06175 0.00001 0.00000 -0.00005 -0.00005 2.06170 R6 2.08100 0.00004 0.00000 0.00013 0.00013 2.08114 R7 2.91695 0.00002 -0.00002 0.00030 0.00029 2.91724 R8 3.64439 -0.00008 0.00007 -0.00049 -0.00043 3.64397 R9 2.07270 0.00002 0.00000 0.00009 0.00009 2.07279 R10 2.07061 0.00000 0.00001 0.00003 0.00004 2.07065 R11 2.06792 0.00009 0.00001 -0.00004 -0.00004 2.06788 R12 3.57746 0.00001 0.00003 0.00029 0.00031 3.57777 R13 3.57968 -0.00003 0.00001 -0.00017 -0.00016 3.57952 R14 3.58652 0.00004 0.00003 0.00019 0.00022 3.58674 R15 2.07269 -0.00001 0.00001 -0.00003 -0.00003 2.07267 R16 2.06902 0.00004 -0.00002 0.00012 0.00010 2.06911 R17 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R18 2.07164 0.00001 0.00000 0.00002 0.00001 2.07165 R19 2.07223 0.00000 0.00000 0.00002 0.00001 2.07224 R20 2.07102 0.00001 0.00000 0.00003 0.00002 2.07105 R21 2.66190 0.00004 -0.00001 0.00020 0.00019 2.66209 R22 2.65877 -0.00006 0.00001 -0.00023 -0.00022 2.65855 R23 2.63657 -0.00004 0.00001 -0.00018 -0.00017 2.63640 R24 2.05775 -0.00001 0.00000 -0.00003 -0.00003 2.05772 R25 2.63882 0.00004 -0.00001 0.00018 0.00017 2.63899 R26 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05473 R27 2.63661 -0.00006 0.00001 -0.00024 -0.00023 2.63638 R28 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R29 2.63937 0.00008 -0.00001 0.00029 0.00028 2.63965 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05523 R32 2.07623 0.00003 0.00000 0.00008 0.00008 2.07632 R33 2.07717 -0.00002 -0.00001 -0.00010 -0.00011 2.07706 R34 2.06156 0.00008 0.00001 0.00000 0.00001 2.06157 A1 2.26205 -0.00029 -0.00014 -0.00091 -0.00106 2.26099 A2 2.02946 0.00015 0.00006 0.00049 0.00055 2.03001 A3 1.99087 0.00014 0.00006 0.00056 0.00062 1.99149 A4 2.28635 -0.00041 -0.00011 -0.00132 -0.00144 2.28491 A5 2.00893 0.00034 0.00010 0.00115 0.00124 2.01017 A6 1.98607 0.00015 0.00009 0.00042 0.00050 1.98657 A7 1.84539 0.00003 0.00005 -0.00067 -0.00065 1.84475 A8 2.01634 -0.00027 -0.00065 -0.00071 -0.00137 2.01497 A9 1.96907 0.00025 0.00102 0.00050 0.00152 1.97059 A10 1.86729 -0.00087 -0.00101 -0.00047 -0.00148 1.86580 A11 1.74551 0.00100 0.00049 0.00153 0.00202 1.74753 A12 1.98912 -0.00004 0.00012 0.00002 0.00014 1.98926 A13 1.93447 -0.00001 0.00001 -0.00043 -0.00042 1.93405 A14 1.93084 0.00001 0.00012 0.00022 0.00034 1.93118 A15 1.96583 -0.00004 -0.00017 0.00000 -0.00017 1.96566 A16 1.88451 0.00000 -0.00001 -0.00013 -0.00014 1.88437 A17 1.87061 0.00002 -0.00003 -0.00018 -0.00021 1.87040 A18 1.87419 0.00003 0.00009 0.00053 0.00062 1.87480 A19 1.98471 -0.00005 0.00064 0.00001 0.00065 1.98536 A20 1.89312 0.00003 -0.00012 0.00051 0.00040 1.89352 A21 1.87315 -0.00001 -0.00025 0.00006 -0.00019 1.87296 A22 1.90270 0.00000 -0.00009 -0.00034 -0.00042 1.90227 A23 1.90449 0.00003 -0.00019 -0.00019 -0.00038 1.90412 A24 1.90431 -0.00001 -0.00001 -0.00005 -0.00007 1.90424 A25 1.92621 -0.00001 -0.00014 -0.00030 -0.00044 1.92577 A26 1.93217 -0.00001 0.00009 -0.00013 -0.00004 1.93213 A27 1.96908 0.00000 0.00007 0.00025 0.00032 1.96940 A28 1.87615 -0.00001 -0.00002 -0.00018 -0.00020 1.87595 A29 1.87734 0.00001 -0.00002 0.00016 0.00015 1.87749 A30 1.87943 0.00001 0.00001 0.00020 0.00021 1.87964 A31 1.93556 0.00000 0.00000 -0.00011 -0.00011 1.93545 A32 1.95419 0.00002 0.00001 0.00020 0.00021 1.95440 A33 1.93236 0.00003 -0.00003 0.00038 0.00034 1.93270 A34 1.87537 -0.00001 0.00001 -0.00005 -0.00004 1.87533 A35 1.88590 -0.00002 0.00003 -0.00015 -0.00012 1.88577 A36 1.87765 -0.00003 -0.00001 -0.00030 -0.00031 1.87734 A37 2.10526 0.00000 0.00002 -0.00007 -0.00004 2.10522 A38 2.13303 0.00001 -0.00001 0.00013 0.00011 2.13315 A39 2.04485 -0.00002 -0.00001 -0.00007 -0.00008 2.04478 A40 2.12340 0.00002 0.00001 0.00009 0.00009 2.12350 A41 2.09226 -0.00004 0.00001 -0.00027 -0.00026 2.09200 A42 2.06752 0.00002 -0.00002 0.00018 0.00016 2.06768 A43 2.09377 0.00000 0.00000 -0.00002 -0.00002 2.09374 A44 2.09360 0.00002 -0.00001 0.00017 0.00017 2.09377 A45 2.09581 -0.00002 0.00001 -0.00015 -0.00014 2.09567 A46 2.08721 -0.00001 0.00000 -0.00005 -0.00005 2.08716 A47 2.09779 -0.00001 0.00001 -0.00012 -0.00011 2.09769 A48 2.09819 0.00002 -0.00001 0.00016 0.00016 2.09834 A49 2.09515 0.00001 0.00000 0.00007 0.00007 2.09522 A50 2.09546 0.00000 0.00000 0.00007 0.00007 2.09552 A51 2.09257 -0.00001 0.00000 -0.00013 -0.00013 2.09244 A52 2.12199 0.00000 0.00001 -0.00002 -0.00001 2.12198 A53 2.09062 0.00003 0.00000 0.00026 0.00026 2.09087 A54 2.07058 -0.00003 0.00000 -0.00024 -0.00025 2.07033 A55 1.93268 0.00007 0.00010 0.00022 0.00032 1.93300 A56 1.93115 0.00003 -0.00010 0.00058 0.00048 1.93163 A57 1.97686 -0.00005 -0.00005 -0.00053 -0.00058 1.97628 A58 1.85546 -0.00002 0.00000 0.00005 0.00005 1.85551 A59 1.88077 0.00000 0.00004 -0.00016 -0.00012 1.88065 A60 1.88186 -0.00002 0.00000 -0.00015 -0.00015 1.88171 D1 -0.07394 0.00073 -0.00004 0.00753 0.00749 -0.06645 D2 3.13776 -0.00061 -0.00134 0.00279 0.00145 3.13921 D3 3.11384 0.00070 0.00050 0.00364 0.00414 3.11798 D4 0.04235 -0.00063 -0.00079 -0.00111 -0.00190 0.04045 D5 2.20704 -0.00003 -0.00065 -0.00426 -0.00491 2.20213 D6 -2.02337 0.00000 -0.00064 -0.00369 -0.00434 -2.02771 D7 0.09198 -0.00004 -0.00075 -0.00384 -0.00459 0.08740 D8 -0.97991 -0.00001 -0.00118 -0.00043 -0.00162 -0.98152 D9 1.07287 0.00003 -0.00118 0.00013 -0.00105 1.07182 D10 -3.09496 -0.00001 -0.00128 -0.00002 -0.00130 -3.09626 D11 3.05432 -0.00256 0.00000 0.00000 0.00000 3.05432 D12 0.99320 -0.00134 0.00162 0.00146 0.00308 0.99628 D13 -1.33818 -0.00127 0.00102 0.00165 0.00268 -1.33550 D14 -0.15665 -0.00124 0.00129 0.00472 0.00600 -0.15065 D15 -2.21777 -0.00002 0.00290 0.00618 0.00908 -2.20870 D16 1.73403 0.00006 0.00231 0.00637 0.00868 1.74271 D17 0.87381 -0.00023 0.00040 0.01341 0.01382 0.88763 D18 2.96370 -0.00024 0.00047 0.01312 0.01359 2.97729 D19 -1.22182 -0.00022 0.00055 0.01395 0.01450 -1.20732 D20 -1.17509 0.00049 0.00146 0.01501 0.01646 -1.15862 D21 0.91480 0.00049 0.00153 0.01471 0.01624 0.93104 D22 3.01247 0.00051 0.00161 0.01554 0.01715 3.02961 D23 -3.08719 -0.00018 0.00141 0.01344 0.01485 -3.07234 D24 -0.99730 -0.00018 0.00148 0.01314 0.01462 -0.98268 D25 1.10036 -0.00017 0.00156 0.01397 0.01553 1.11589 D26 1.27301 -0.00028 0.00039 0.00213 0.00252 1.27554 D27 -0.84690 -0.00028 0.00017 0.00218 0.00235 -0.84455 D28 -2.90213 -0.00028 0.00038 0.00194 0.00232 -2.89981 D29 -3.05713 0.00037 0.00105 0.00234 0.00340 -3.05374 D30 1.10614 0.00037 0.00083 0.00239 0.00322 1.10936 D31 -0.94909 0.00037 0.00104 0.00215 0.00319 -0.94590 D32 -1.07138 -0.00009 0.00020 0.00267 0.00287 -1.06852 D33 3.09189 -0.00009 -0.00002 0.00272 0.00269 3.09458 D34 1.03666 -0.00009 0.00019 0.00248 0.00266 1.03932 D35 3.06532 -0.00001 -0.00089 -0.00943 -0.01032 3.05500 D36 -1.14287 -0.00003 -0.00094 -0.00993 -0.01087 -1.15374 D37 0.96468 -0.00002 -0.00081 -0.00960 -0.01041 0.95427 D38 -1.10329 0.00000 -0.00068 -0.00901 -0.00969 -1.11298 D39 0.97170 -0.00002 -0.00073 -0.00951 -0.01024 0.96146 D40 3.07925 -0.00001 -0.00060 -0.00918 -0.00978 3.06947 D41 0.97496 0.00000 -0.00085 -0.00939 -0.01024 0.96472 D42 3.04995 -0.00001 -0.00090 -0.00988 -0.01079 3.03916 D43 -1.12569 -0.00001 -0.00078 -0.00955 -0.01033 -1.13602 D44 -3.11135 -0.00002 0.00020 -0.00309 -0.00289 -3.11424 D45 -1.01677 -0.00002 0.00022 -0.00309 -0.00287 -1.01965 D46 1.07851 -0.00002 0.00018 -0.00308 -0.00289 1.07561 D47 1.00228 0.00002 -0.00045 -0.00322 -0.00368 0.99860 D48 3.09686 0.00002 -0.00044 -0.00322 -0.00366 3.09320 D49 -1.09105 0.00002 -0.00047 -0.00321 -0.00368 -1.09473 D50 -1.07608 -0.00002 -0.00017 -0.00276 -0.00293 -1.07902 D51 1.01849 -0.00001 -0.00015 -0.00276 -0.00292 1.01558 D52 3.11377 -0.00001 -0.00019 -0.00275 -0.00294 3.11083 D53 1.14678 0.00002 0.00009 0.00218 0.00226 1.14905 D54 -1.98553 0.00003 0.00004 0.00299 0.00303 -1.98250 D55 -2.97840 -0.00002 0.00059 0.00212 0.00271 -2.97569 D56 0.17247 -0.00001 0.00054 0.00293 0.00347 0.17594 D57 -0.90115 -0.00001 0.00037 0.00157 0.00193 -0.89922 D58 2.24972 0.00000 0.00032 0.00238 0.00270 2.25242 D59 -3.13220 0.00001 -0.00006 0.00083 0.00077 -3.13143 D60 0.01383 0.00000 -0.00002 0.00035 0.00032 0.01415 D61 0.00057 0.00001 -0.00001 0.00006 0.00005 0.00062 D62 -3.13659 -0.00001 0.00002 -0.00042 -0.00040 -3.13699 D63 3.13249 -0.00001 0.00004 -0.00063 -0.00058 3.13190 D64 -0.01159 -0.00001 0.00004 -0.00049 -0.00045 -0.01205 D65 -0.00013 0.00000 0.00000 0.00016 0.00015 0.00002 D66 3.13897 0.00000 -0.00001 0.00029 0.00029 3.13926 D67 -0.00063 0.00000 0.00001 -0.00012 -0.00011 -0.00074 D68 -3.13947 -0.00001 0.00003 -0.00028 -0.00025 -3.13973 D69 3.13658 0.00001 -0.00002 0.00035 0.00034 3.13692 D70 -0.00226 0.00000 0.00000 0.00019 0.00019 -0.00207 D71 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00021 D72 -3.14002 0.00000 0.00001 -0.00013 -0.00012 -3.14014 D73 3.13908 0.00000 -0.00001 0.00013 0.00011 3.13919 D74 -0.00119 0.00000 -0.00001 0.00003 0.00003 -0.00116 D75 0.00019 0.00001 -0.00002 0.00025 0.00023 0.00042 D76 -3.14026 0.00000 0.00000 0.00001 0.00001 -3.14025 D77 3.14045 0.00001 -0.00003 0.00034 0.00032 3.14077 D78 0.00000 0.00000 -0.00001 0.00011 0.00010 0.00010 D79 -0.00024 -0.00001 0.00002 -0.00032 -0.00030 -0.00054 D80 -3.13937 -0.00001 0.00002 -0.00045 -0.00043 -3.13980 D81 3.14021 0.00000 0.00000 -0.00008 -0.00008 3.14013 D82 0.00108 0.00000 0.00001 -0.00021 -0.00021 0.00087 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.032296 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-4.857211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145500 0.281159 -0.031700 2 6 0 1.306429 0.819950 0.373183 3 6 0 2.096556 0.630440 1.654583 4 1 0 3.029824 1.198438 1.515913 5 6 0 2.500176 -0.824518 1.976006 6 1 0 2.987411 -1.293639 1.112492 7 1 0 3.201706 -0.854045 2.817214 8 1 0 1.642808 -1.450147 2.242369 9 14 0 1.339480 1.582373 3.150916 10 6 0 -0.253465 0.808324 3.820142 11 1 0 -0.586548 1.339456 4.720109 12 1 0 -1.057906 0.877645 3.080591 13 1 0 -0.134328 -0.248630 4.084730 14 6 0 0.980533 3.362216 2.611183 15 1 0 0.573179 3.948443 3.443175 16 1 0 1.883999 3.874499 2.259319 17 1 0 0.250647 3.380122 1.793837 18 6 0 2.646204 1.602168 4.527346 19 6 0 3.856162 2.303457 4.358006 20 6 0 4.836617 2.322718 5.350327 21 6 0 4.629920 1.635728 6.548457 22 6 0 3.440405 0.933282 6.743303 23 6 0 2.464768 0.919061 5.743757 24 1 0 1.545527 0.365464 5.920842 25 1 0 3.270787 0.396702 7.673692 26 1 0 5.390844 1.649382 7.324690 27 1 0 5.759809 2.874602 5.190973 28 1 0 4.040842 2.851100 3.435142 29 6 0 -0.714169 -0.755388 0.637909 30 1 0 -1.746422 -0.394677 0.745460 31 1 0 -0.768025 -1.667966 0.027665 32 1 0 -0.355338 -1.037227 1.628841 33 1 0 -0.225179 0.606336 -1.005068 34 1 0 1.735832 1.559816 -0.303947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342379 0.000000 3 C 2.602339 1.517301 0.000000 4 H 3.399388 2.102184 1.101291 0.000000 5 C 3.286017 2.588117 1.543737 2.141160 0.000000 6 H 3.444652 2.799918 2.188508 2.524876 1.096873 7 H 4.329595 3.516763 2.185580 2.436312 1.095740 8 H 3.226568 2.959789 2.209122 3.076778 1.094277 9 Si 3.639752 2.880657 1.928303 2.382835 2.919032 10 C 3.908165 3.783508 3.200607 4.030092 3.694529 11 H 4.922964 4.769593 4.135118 4.833726 4.662697 12 H 3.389740 3.594923 3.470626 4.388698 4.096025 13 H 4.159804 4.122284 3.413975 4.324892 3.423299 14 C 4.144276 3.402642 3.102128 3.175082 4.499056 15 H 5.070171 4.444095 4.065574 4.160766 5.352295 16 H 4.602525 3.636120 3.306782 3.004475 4.747704 17 H 3.598223 3.112461 3.314743 3.544123 4.772060 18 C 5.365024 4.434404 3.082067 3.062498 3.524126 19 C 6.093293 4.957897 3.633689 3.159334 4.158947 20 C 7.425683 6.284307 4.902067 4.385344 5.172049 21 C 8.077335 7.060106 5.601655 5.298870 5.612123 22 C 7.561900 6.719013 5.271880 5.250190 5.167302 23 C 6.256343 5.494965 4.115851 4.274577 4.151779 24 H 6.115549 5.571378 4.309850 4.722328 4.229555 25 H 8.315879 7.572006 6.137029 6.214426 5.877826 26 H 9.137950 8.105174 6.636315 6.286465 6.563882 27 H 8.094611 6.874976 5.564328 4.875285 5.885975 28 H 5.813543 4.580194 3.447023 2.727065 4.244160 29 C 1.503940 2.575769 3.294589 4.313445 3.482427 30 H 2.154089 3.306631 4.079933 5.093540 4.442140 31 H 2.153402 3.257678 4.016884 4.985460 3.897253 32 H 2.178618 2.790565 2.965394 4.058359 2.884395 33 H 1.091141 2.071480 3.530549 4.159444 4.285056 34 H 2.058699 1.091006 2.197659 2.262057 3.386364 6 7 8 9 10 6 H 0.000000 7 H 1.773483 0.000000 8 H 1.763257 1.765205 0.000000 9 Si 3.891310 3.084700 3.180196 0.000000 10 C 4.717298 3.963274 3.344535 1.893274 0.000000 11 H 5.720251 4.773188 4.346390 2.496189 1.096807 12 H 4.995246 4.605693 3.662662 2.499810 1.094927 13 H 4.435257 3.619703 2.827747 2.529168 1.096062 14 C 5.286835 4.770002 4.871701 1.894201 3.083292 15 H 6.224149 5.510434 5.633012 2.504181 3.268913 16 H 5.407623 4.940316 5.330133 2.518986 4.050474 17 H 5.458768 5.261579 5.046859 2.501824 3.312730 18 C 4.490362 3.044030 3.942658 1.898020 3.088431 19 C 4.922112 3.573818 4.844007 2.882831 4.406104 20 C 5.869996 4.379660 5.839036 4.197081 5.526643 21 C 6.389738 4.707541 6.081765 4.730024 5.654710 22 C 6.072102 4.320381 5.400972 4.211941 4.712235 23 C 5.159246 3.500234 4.306796 2.903287 3.331868 24 H 5.286954 3.723256 4.103300 3.032459 2.800971 25 H 6.781365 5.015428 5.963258 5.058781 5.238285 26 H 7.282120 5.601501 7.034546 5.817080 6.696824 27 H 6.457123 5.106999 6.659387 5.036963 6.504471 28 H 4.866547 3.848907 5.066952 2.997967 4.770977 29 C 3.770496 4.482541 2.934675 3.999725 3.575479 30 H 4.832393 5.383972 3.852484 4.383804 3.623506 31 H 3.926865 4.919635 3.280925 4.976040 4.558472 32 H 3.392099 3.754776 2.130612 3.471517 2.866747 33 H 4.291235 5.337236 4.273680 4.546758 4.829518 34 H 3.422712 4.209176 3.943635 3.477598 4.640059 11 12 13 14 15 11 H 0.000000 12 H 1.767333 0.000000 13 H 1.769244 1.769120 0.000000 14 C 3.315851 3.247871 4.056163 0.000000 15 H 3.127674 3.495955 4.304368 1.096271 0.000000 16 H 4.311094 4.279068 4.940239 1.096583 1.767833 17 H 3.664462 3.103294 4.308623 1.095951 1.774072 18 C 3.249132 4.042087 3.369380 3.089322 3.313287 19 C 4.560492 5.273783 4.744664 3.527266 3.784293 20 C 5.547495 6.479610 5.737932 4.842815 4.945414 21 C 5.535537 6.704636 5.684964 5.639230 5.607903 22 C 4.524891 5.801151 4.609083 5.387496 5.310653 23 C 3.245784 4.416265 3.297146 4.240870 4.248287 24 H 2.633660 3.886801 2.563266 4.500398 4.463411 25 H 4.948886 6.329729 4.989180 6.298296 6.147295 26 H 6.527565 7.758500 6.680368 6.678457 6.600132 27 H 6.546345 7.410991 6.761598 5.452941 5.577551 28 H 5.034773 5.478819 5.240451 3.210240 3.637158 29 C 4.590099 2.958319 3.531797 4.870368 5.626083 30 H 4.488915 2.746943 3.710916 5.003144 5.614348 31 H 5.576428 3.985540 4.344636 5.919016 6.708844 32 H 3.906152 2.503581 2.588846 4.701558 5.386173 33 H 5.783226 4.178475 5.161905 4.703816 5.620847 34 H 5.539237 4.441332 5.101810 3.509574 4.593281 16 17 18 19 20 16 H 0.000000 17 H 1.768876 0.000000 18 C 3.299756 4.046218 0.000000 19 C 3.280561 4.553449 1.408716 0.000000 20 C 4.547560 5.898970 2.448346 1.395122 0.000000 21 C 5.563172 6.695323 2.832162 2.417155 1.396493 22 C 5.583840 6.376425 2.447168 2.782064 2.412535 23 C 4.605780 5.153738 1.406844 2.402673 2.784010 24 H 5.082779 5.272290 2.163968 3.396661 3.871383 25 H 6.582832 7.252222 3.426769 3.869387 3.399909 26 H 6.550350 7.746445 3.919235 3.403568 2.158392 27 H 4.961480 6.492068 3.428415 2.154974 1.087315 28 H 2.661179 4.164051 2.167430 1.088897 2.140182 29 C 5.551153 4.401077 5.654900 6.639546 7.905242 30 H 5.804963 4.397327 6.130678 7.191617 8.480887 31 H 6.537005 5.444285 6.526704 7.477108 8.698753 32 H 5.434813 4.461772 4.937307 6.028702 7.217693 33 H 5.077966 3.969152 6.312220 6.949829 8.304143 34 H 3.456884 3.149601 4.916500 5.175191 6.493667 21 22 23 24 25 21 C 0.000000 22 C 1.395114 0.000000 23 C 2.418479 1.396840 0.000000 24 H 3.394253 2.142293 1.087581 0.000000 25 H 2.156057 1.087341 2.155731 2.459671 0.000000 26 H 1.087073 2.157550 3.405090 4.290186 2.487097 27 H 2.157364 3.399719 3.871306 4.958695 4.301060 28 H 3.393651 3.870721 3.398012 4.310879 4.958059 29 C 8.319333 7.575482 6.243324 5.854222 8.167584 30 H 8.857486 8.039948 6.666558 6.180560 8.590638 31 H 9.086965 8.341293 7.058142 6.649578 8.890252 32 H 7.496674 6.666956 5.358414 4.899194 7.193411 33 H 9.038107 8.577917 7.271881 7.152737 9.358771 34 H 7.438881 7.277490 6.125083 6.341190 8.206805 26 27 28 29 30 26 H 0.000000 27 H 2.487980 0.000000 28 H 4.288963 2.457304 0.000000 29 C 9.368411 8.707446 6.591008 0.000000 30 H 9.919930 9.316345 7.159740 1.098739 0.000000 31 H 10.108562 9.481946 7.426847 1.099135 1.758908 32 H 8.525208 8.086175 6.140701 1.090935 1.768714 33 H 10.100124 8.908201 6.553881 2.189241 2.525976 34 H 8.459505 6.936512 4.578348 3.499967 4.128849 31 32 33 34 31 H 0.000000 32 H 1.769719 0.000000 33 H 2.556104 3.107365 0.000000 34 H 4.098517 3.853998 2.290471 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1884210 0.3269584 0.3253565 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.8747334342 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000427 -0.000714 -0.000458 Rot= 1.000000 -0.000029 -0.000022 -0.000127 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) = -796.935454921 A.U. after 10 cycles NFock= 10 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 0.001608012 -0.002491192 -0.001375291 2 6 -0.002263782 0.003409616 0.002002735 3 6 -0.000648295 0.001582985 0.000622308 4 1 0.001347837 -0.002512564 -0.001203763 5 6 -0.000021406 -0.000015329 -0.000020205 6 1 0.000014028 0.000005358 0.000012063 7 1 0.000004651 -0.000017086 0.000002059 8 1 -0.000059541 -0.000004613 -0.000010373 9 14 -0.000051856 0.000057767 -0.000013053 10 6 0.000012204 -0.000032025 -0.000020553 11 1 0.000001740 0.000008822 0.000006517 12 1 -0.000003091 0.000016664 0.000020880 13 1 -0.000003837 0.000009115 0.000011004 14 6 0.000028738 -0.000018373 -0.000020309 15 1 -0.000002304 0.000011290 0.000005344 16 1 -0.000001601 0.000003806 0.000006615 17 1 -0.000002277 -0.000001804 0.000003243 18 6 0.000030396 -0.000000160 -0.000013191 19 6 0.000014150 0.000001278 0.000005016 20 6 -0.000007583 -0.000006344 -0.000008338 21 6 0.000000116 -0.000010656 0.000005908 22 6 0.000004738 -0.000002580 0.000006723 23 6 -0.000001091 -0.000002157 -0.000012949 24 1 -0.000005154 -0.000000616 0.000006808 25 1 -0.000001334 -0.000006277 -0.000001901 26 1 0.000000798 -0.000004951 -0.000002153 27 1 0.000003726 -0.000006718 -0.000000857 28 1 -0.000003136 -0.000005599 -0.000000311 29 6 0.000033383 0.000061729 -0.000020000 30 1 -0.000001947 0.000002664 0.000007809 31 1 -0.000005299 -0.000009500 -0.000011854 32 1 0.000002934 -0.000022262 0.000011069 33 1 -0.000008227 -0.000008285 0.000007890 34 1 -0.000015690 0.000007997 -0.000008890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409616 RMS 0.000659482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449979 RMS 0.000295827 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= -5.24D-06 DEPred=-4.86D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 9.9154D-01 1.8087D-01 Trust test= 1.08D+00 RLast= 6.03D-02 DXMaxT set to 5.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00109 0.00110 0.00123 0.00125 0.00213 Eigenvalues --- 0.00286 0.01133 0.01289 0.01865 0.01991 Eigenvalues --- 0.02073 0.02138 0.02145 0.02254 0.02350 Eigenvalues --- 0.02373 0.02479 0.02536 0.02905 0.03015 Eigenvalues --- 0.03323 0.03550 0.03863 0.04534 0.04723 Eigenvalues --- 0.05056 0.05104 0.05372 0.05474 0.05602 Eigenvalues --- 0.06917 0.07028 0.08365 0.09749 0.11764 Eigenvalues --- 0.12489 0.12828 0.13345 0.13625 0.14066 Eigenvalues --- 0.14678 0.14748 0.15220 0.15402 0.15504 Eigenvalues --- 0.15736 0.15985 0.15996 0.16029 0.16078 Eigenvalues --- 0.16177 0.16299 0.16385 0.16697 0.17315 Eigenvalues --- 0.18013 0.19022 0.19553 0.19788 0.20003 Eigenvalues --- 0.20204 0.21936 0.22013 0.23283 0.27026 Eigenvalues --- 0.28408 0.32349 0.33368 0.33709 0.33791 Eigenvalues --- 0.33864 0.33989 0.34062 0.34073 0.34150 Eigenvalues --- 0.34166 0.34246 0.34351 0.34534 0.34680 Eigenvalues --- 0.34754 0.34967 0.35122 0.35128 0.35145 Eigenvalues --- 0.35160 0.35180 0.38409 0.41220 0.41413 Eigenvalues --- 0.43018 0.45636 0.45760 0.46658 0.60710 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.38869567D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07760 -0.07760 Iteration 1 RMS(Cart)= 0.00599058 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53673 -0.00001 0.00000 0.00001 0.00001 2.53674 R2 2.84203 -0.00004 0.00001 -0.00014 -0.00012 2.84191 R3 2.06196 -0.00001 -0.00001 -0.00002 -0.00003 2.06192 R4 2.86728 -0.00007 0.00000 -0.00030 -0.00030 2.86698 R5 2.06170 0.00000 0.00000 0.00001 0.00000 2.06171 R6 2.08114 0.00000 0.00001 0.00001 0.00002 2.08115 R7 2.91724 0.00001 0.00002 -0.00001 0.00001 2.91725 R8 3.64397 0.00001 -0.00003 0.00009 0.00005 3.64402 R9 2.07279 0.00000 0.00001 -0.00001 0.00000 2.07279 R10 2.07065 0.00001 0.00000 0.00005 0.00005 2.07070 R11 2.06788 0.00004 0.00000 0.00005 0.00004 2.06793 R12 3.57777 0.00000 0.00002 0.00005 0.00007 3.57784 R13 3.57952 -0.00001 -0.00001 -0.00010 -0.00011 3.57941 R14 3.58674 0.00000 0.00002 0.00007 0.00009 3.58682 R15 2.07267 0.00001 0.00000 0.00002 0.00002 2.07269 R16 2.06911 -0.00001 0.00001 0.00000 0.00001 2.06912 R17 2.07126 0.00000 0.00000 -0.00002 -0.00002 2.07124 R18 2.07165 0.00001 0.00000 0.00002 0.00002 2.07167 R19 2.07224 -0.00001 0.00000 -0.00001 -0.00001 2.07224 R20 2.07105 0.00000 0.00000 0.00000 0.00000 2.07104 R21 2.66209 0.00000 0.00001 0.00000 0.00002 2.66210 R22 2.65855 0.00000 -0.00002 0.00000 -0.00002 2.65853 R23 2.63640 -0.00001 -0.00001 -0.00002 -0.00004 2.63636 R24 2.05772 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63899 0.00001 0.00001 0.00002 0.00003 2.63902 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63638 0.00000 -0.00002 -0.00002 -0.00003 2.63635 R28 2.05427 0.00000 0.00000 -0.00001 0.00000 2.05427 R29 2.63965 0.00000 0.00002 0.00002 0.00004 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05523 0.00001 0.00000 0.00002 0.00002 2.05525 R32 2.07632 0.00000 0.00001 0.00005 0.00006 2.07637 R33 2.07706 0.00002 -0.00001 0.00004 0.00003 2.07709 R34 2.06157 0.00002 0.00000 0.00002 0.00002 2.06159 A1 2.26099 -0.00003 -0.00008 0.00012 0.00003 2.26103 A2 2.03001 0.00003 0.00004 0.00007 0.00011 2.03012 A3 1.99149 0.00000 0.00005 -0.00017 -0.00013 1.99136 A4 2.28491 -0.00002 -0.00011 0.00012 0.00001 2.28492 A5 2.01017 0.00006 0.00010 -0.00016 -0.00006 2.01011 A6 1.98657 0.00002 0.00004 0.00002 0.00005 1.98662 A7 1.84475 0.00004 -0.00005 0.00023 0.00017 1.84492 A8 2.01497 -0.00031 -0.00011 0.00004 -0.00007 2.01490 A9 1.97059 0.00031 0.00012 0.00005 0.00017 1.97076 A10 1.86580 -0.00080 -0.00011 0.00035 0.00024 1.86604 A11 1.74753 0.00084 0.00016 -0.00037 -0.00022 1.74731 A12 1.98926 0.00000 0.00001 -0.00028 -0.00027 1.98899 A13 1.93405 0.00001 -0.00003 0.00001 -0.00002 1.93403 A14 1.93118 0.00003 0.00003 0.00023 0.00026 1.93144 A15 1.96566 -0.00005 -0.00001 -0.00033 -0.00034 1.96531 A16 1.88437 -0.00002 -0.00001 -0.00015 -0.00016 1.88421 A17 1.87040 0.00002 -0.00002 0.00007 0.00005 1.87045 A18 1.87480 0.00001 0.00005 0.00017 0.00022 1.87502 A19 1.98536 0.00003 0.00005 0.00015 0.00020 1.98557 A20 1.89352 -0.00001 0.00003 0.00034 0.00037 1.89389 A21 1.87296 -0.00002 -0.00001 -0.00072 -0.00073 1.87223 A22 1.90227 0.00000 -0.00003 0.00019 0.00016 1.90243 A23 1.90412 -0.00001 -0.00003 -0.00011 -0.00014 1.90398 A24 1.90424 0.00002 -0.00001 0.00014 0.00013 1.90437 A25 1.92577 -0.00001 -0.00003 -0.00024 -0.00027 1.92550 A26 1.93213 0.00001 0.00000 0.00035 0.00035 1.93248 A27 1.96940 0.00001 0.00002 0.00001 0.00003 1.96943 A28 1.87595 -0.00001 -0.00002 -0.00019 -0.00021 1.87574 A29 1.87749 0.00000 0.00001 -0.00004 -0.00003 1.87746 A30 1.87964 0.00000 0.00002 0.00009 0.00011 1.87975 A31 1.93545 0.00001 -0.00001 0.00004 0.00003 1.93548 A32 1.95440 0.00001 0.00002 0.00010 0.00012 1.95452 A33 1.93270 -0.00001 0.00003 -0.00013 -0.00011 1.93260 A34 1.87533 -0.00001 0.00000 -0.00002 -0.00003 1.87530 A35 1.88577 0.00000 -0.00001 0.00004 0.00003 1.88580 A36 1.87734 0.00000 -0.00002 -0.00002 -0.00005 1.87729 A37 2.10522 0.00001 0.00000 -0.00008 -0.00008 2.10514 A38 2.13315 -0.00001 0.00001 0.00010 0.00011 2.13325 A39 2.04478 0.00000 -0.00001 -0.00002 -0.00003 2.04475 A40 2.12350 0.00000 0.00001 0.00002 0.00003 2.12352 A41 2.09200 0.00000 -0.00002 -0.00003 -0.00005 2.09195 A42 2.06768 0.00001 0.00001 0.00001 0.00003 2.06771 A43 2.09374 0.00000 0.00000 0.00001 0.00000 2.09375 A44 2.09377 0.00000 0.00001 -0.00002 -0.00001 2.09376 A45 2.09567 0.00000 -0.00001 0.00001 0.00000 2.09567 A46 2.08716 0.00000 0.00000 -0.00002 -0.00002 2.08714 A47 2.09769 0.00000 -0.00001 0.00000 0.00000 2.09768 A48 2.09834 0.00000 0.00001 0.00001 0.00002 2.09837 A49 2.09522 0.00000 0.00001 0.00001 0.00001 2.09523 A50 2.09552 0.00000 0.00001 0.00002 0.00003 2.09555 A51 2.09244 0.00000 -0.00001 -0.00003 -0.00004 2.09240 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09087 0.00000 0.00002 0.00009 0.00011 2.09098 A54 2.07033 -0.00001 -0.00002 -0.00010 -0.00012 2.07021 A55 1.93300 0.00001 0.00003 0.00007 0.00009 1.93309 A56 1.93163 -0.00001 0.00004 -0.00011 -0.00007 1.93155 A57 1.97628 0.00002 -0.00004 0.00026 0.00021 1.97650 A58 1.85551 0.00000 0.00000 -0.00010 -0.00010 1.85542 A59 1.88065 -0.00001 -0.00001 -0.00006 -0.00007 1.88058 A60 1.88171 -0.00001 -0.00001 -0.00008 -0.00009 1.88162 D1 -0.06645 0.00060 0.00058 -0.00014 0.00044 -0.06601 D2 3.13921 -0.00065 0.00011 0.00024 0.00035 3.13956 D3 3.11798 0.00061 0.00032 -0.00043 -0.00011 3.11787 D4 0.04045 -0.00064 -0.00015 -0.00005 -0.00020 0.04025 D5 2.20213 0.00000 -0.00038 -0.00386 -0.00424 2.19790 D6 -2.02771 0.00000 -0.00034 -0.00401 -0.00434 -2.03205 D7 0.08740 -0.00001 -0.00036 -0.00401 -0.00436 0.08303 D8 -0.98152 -0.00001 -0.00013 -0.00357 -0.00369 -0.98522 D9 1.07182 -0.00001 -0.00008 -0.00372 -0.00380 1.06802 D10 -3.09626 -0.00002 -0.00010 -0.00372 -0.00382 -3.10008 D11 3.05432 -0.00245 0.00000 0.00000 0.00000 3.05432 D12 0.99628 -0.00131 0.00024 -0.00062 -0.00038 0.99590 D13 -1.33550 -0.00131 0.00021 -0.00030 -0.00009 -1.33559 D14 -0.15065 -0.00121 0.00047 -0.00038 0.00008 -0.15057 D15 -2.20870 -0.00006 0.00070 -0.00100 -0.00030 -2.20899 D16 1.74271 -0.00006 0.00067 -0.00068 0.00000 1.74270 D17 0.88763 -0.00027 0.00107 0.00347 0.00454 0.89218 D18 2.97729 -0.00027 0.00105 0.00344 0.00450 2.98179 D19 -1.20732 -0.00026 0.00113 0.00360 0.00472 -1.20259 D20 -1.15862 0.00041 0.00128 0.00292 0.00420 -1.15443 D21 0.93104 0.00041 0.00126 0.00289 0.00415 0.93519 D22 3.02961 0.00042 0.00133 0.00305 0.00438 3.03399 D23 -3.07234 -0.00013 0.00115 0.00329 0.00445 -3.06790 D24 -0.98268 -0.00013 0.00113 0.00327 0.00440 -0.97828 D25 1.11589 -0.00012 0.00120 0.00342 0.00463 1.12052 D26 1.27554 -0.00023 0.00020 0.00600 0.00620 1.28174 D27 -0.84455 -0.00024 0.00018 0.00541 0.00559 -0.83895 D28 -2.89981 -0.00025 0.00018 0.00546 0.00564 -2.89416 D29 -3.05374 0.00037 0.00026 0.00608 0.00635 -3.04739 D30 1.10936 0.00036 0.00025 0.00549 0.00574 1.11510 D31 -0.94590 0.00036 0.00025 0.00554 0.00579 -0.94011 D32 -1.06852 -0.00009 0.00022 0.00617 0.00640 -1.06212 D33 3.09458 -0.00010 0.00021 0.00558 0.00579 3.10038 D34 1.03932 -0.00010 0.00021 0.00563 0.00584 1.04517 D35 3.05500 -0.00001 -0.00080 -0.00242 -0.00322 3.05178 D36 -1.15374 -0.00002 -0.00084 -0.00259 -0.00344 -1.15718 D37 0.95427 0.00000 -0.00081 -0.00221 -0.00302 0.95125 D38 -1.11298 0.00000 -0.00075 -0.00175 -0.00250 -1.11548 D39 0.96146 -0.00001 -0.00079 -0.00192 -0.00271 0.95875 D40 3.06947 0.00000 -0.00076 -0.00154 -0.00230 3.06718 D41 0.96472 0.00001 -0.00079 -0.00153 -0.00233 0.96239 D42 3.03916 0.00000 -0.00084 -0.00170 -0.00254 3.03662 D43 -1.13602 0.00002 -0.00080 -0.00132 -0.00212 -1.13814 D44 -3.11424 0.00001 -0.00022 0.00008 -0.00015 -3.11438 D45 -1.01965 0.00002 -0.00022 0.00014 -0.00008 -1.01973 D46 1.07561 0.00002 -0.00022 0.00009 -0.00013 1.07548 D47 0.99860 -0.00001 -0.00029 -0.00045 -0.00074 0.99787 D48 3.09320 -0.00001 -0.00028 -0.00039 -0.00067 3.09253 D49 -1.09473 -0.00001 -0.00029 -0.00044 -0.00072 -1.09545 D50 -1.07902 -0.00001 -0.00023 -0.00052 -0.00074 -1.07976 D51 1.01558 -0.00001 -0.00023 -0.00045 -0.00068 1.01490 D52 3.11083 -0.00001 -0.00023 -0.00050 -0.00073 3.11010 D53 1.14905 -0.00001 0.00018 -0.00003 0.00015 1.14920 D54 -1.98250 -0.00001 0.00023 0.00022 0.00046 -1.98205 D55 -2.97569 0.00000 0.00021 -0.00035 -0.00014 -2.97584 D56 0.17594 0.00000 0.00027 -0.00010 0.00017 0.17611 D57 -0.89922 0.00001 0.00015 -0.00010 0.00005 -0.89917 D58 2.25242 0.00001 0.00021 0.00015 0.00036 2.25277 D59 -3.13143 0.00000 0.00006 0.00027 0.00033 -3.13109 D60 0.01415 0.00000 0.00003 0.00024 0.00027 0.01442 D61 0.00062 0.00000 0.00000 0.00004 0.00004 0.00066 D62 -3.13699 0.00000 -0.00003 0.00001 -0.00002 -3.13701 D63 3.13190 0.00000 -0.00005 -0.00030 -0.00035 3.13156 D64 -0.01205 0.00000 -0.00003 -0.00034 -0.00038 -0.01242 D65 0.00002 0.00000 0.00001 -0.00006 -0.00005 -0.00002 D66 3.13926 0.00000 0.00002 -0.00010 -0.00008 3.13918 D67 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00074 D68 -3.13973 0.00000 -0.00002 -0.00002 -0.00004 -3.13976 D69 3.13692 0.00000 0.00003 0.00004 0.00006 3.13698 D70 -0.00207 0.00000 0.00001 0.00001 0.00003 -0.00204 D71 0.00021 0.00000 0.00000 -0.00003 -0.00004 0.00017 D72 -3.14014 0.00000 -0.00001 -0.00004 -0.00005 -3.14019 D73 3.13919 0.00000 0.00001 -0.00001 0.00000 3.13919 D74 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00117 D75 0.00042 0.00000 0.00002 0.00001 0.00003 0.00045 D76 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D77 3.14077 0.00000 0.00002 0.00001 0.00004 3.14081 D78 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D79 -0.00054 0.00000 -0.00002 0.00004 0.00001 -0.00053 D80 -3.13980 0.00000 -0.00003 0.00008 0.00004 -3.13976 D81 3.14013 0.00000 -0.00001 0.00005 0.00004 3.14017 D82 0.00087 0.00000 -0.00002 0.00009 0.00007 0.00094 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.020890 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-6.475739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149693 0.284878 -0.034628 2 6 0 1.311019 0.820002 0.373974 3 6 0 2.096953 0.627133 1.657262 4 1 0 3.032278 1.192550 1.521869 5 6 0 2.495043 -0.829350 1.978692 6 1 0 2.987265 -1.297895 1.117697 7 1 0 3.190651 -0.862357 2.824709 8 1 0 1.634158 -1.453313 2.237610 9 14 0 1.338733 1.579915 3.152512 10 6 0 -0.252544 0.804177 3.823853 11 1 0 -0.584033 1.334310 4.725010 12 1 0 -1.058699 0.873855 3.086198 13 1 0 -0.132279 -0.252935 4.087252 14 6 0 0.977017 3.358665 2.611232 15 1 0 0.568832 3.945045 3.442723 16 1 0 1.879580 3.872103 2.258742 17 1 0 0.247017 3.374601 1.793949 18 6 0 2.646535 1.602619 4.527935 19 6 0 3.855443 2.305323 4.356905 20 6 0 4.836886 2.326492 5.348183 21 6 0 4.632306 1.640035 6.547001 22 6 0 3.443876 0.936260 6.743544 23 6 0 2.467208 0.920144 5.745001 24 1 0 1.548855 0.365524 5.923550 25 1 0 3.275860 0.400073 7.674451 26 1 0 5.394037 1.655143 7.322411 27 1 0 5.759223 2.879414 5.187482 28 1 0 4.038471 2.852523 3.433452 29 6 0 -0.715035 -0.749398 0.631823 30 1 0 -1.745581 -0.384055 0.740424 31 1 0 -0.773335 -1.659829 0.018759 32 1 0 -0.357767 -1.036161 1.621917 33 1 0 -0.217487 0.611980 -1.008658 34 1 0 1.744406 1.559176 -0.301375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342383 0.000000 3 C 2.602201 1.517142 0.000000 4 H 3.399390 2.102187 1.101300 0.000000 5 C 3.285671 2.587933 1.543741 2.141352 0.000000 6 H 3.447440 2.801502 2.188497 2.523430 1.096873 7 H 4.328901 3.517023 2.185793 2.438261 1.095767 8 H 3.223045 2.957283 2.208900 3.076949 1.094300 9 Si 3.639890 2.880714 1.928332 2.382676 2.918812 10 C 3.913992 3.787696 3.200874 4.029891 3.690834 11 H 4.928876 4.773599 4.135077 4.833003 4.658798 12 H 3.398037 3.602030 3.472876 4.391445 4.093477 13 H 4.166370 4.125862 3.413040 4.322619 3.417762 14 C 4.139227 3.400249 3.102512 3.178500 4.499331 15 H 5.066011 4.442292 4.065903 4.163469 5.352431 16 H 4.595675 3.631932 3.307395 3.008604 4.749829 17 H 3.591595 3.110371 3.315046 3.548670 4.770845 18 C 5.365412 4.433000 3.081295 3.058331 3.526480 19 C 6.091005 4.954192 3.632724 3.154884 4.163263 20 C 7.423787 6.280446 4.900811 4.379853 5.176585 21 C 8.077630 7.057596 5.600316 5.292663 5.615621 22 C 7.564361 6.718186 5.270676 5.244138 5.169282 23 C 6.259277 5.494974 4.114919 4.269468 4.152901 24 H 6.120788 5.573232 4.309300 4.717978 4.229054 25 H 8.319621 7.571916 6.135792 6.208189 5.879015 26 H 9.138206 8.102424 6.634869 6.279983 6.567511 27 H 8.091284 6.870048 5.563043 4.870160 5.891191 28 H 5.808870 4.574991 3.446260 2.724350 4.249080 29 C 1.503874 2.575732 3.294486 4.313432 3.482104 30 H 2.154121 3.305577 4.077764 5.091589 4.440100 31 H 2.153304 3.258876 4.019134 4.987795 3.900427 32 H 2.178715 2.790618 2.965374 4.058272 2.882462 33 H 1.091124 2.071539 3.530437 4.159519 4.284800 34 H 2.058664 1.091008 2.197556 2.262133 3.386328 6 7 8 9 10 6 H 0.000000 7 H 1.773401 0.000000 8 H 1.763309 1.765384 0.000000 9 Si 3.891006 3.082491 3.181948 0.000000 10 C 4.715755 3.953633 3.342465 1.893312 0.000000 11 H 5.717988 4.762849 4.344925 2.496017 1.096819 12 H 4.996131 4.597802 3.658865 2.500120 1.094932 13 H 4.431902 3.606560 2.825311 2.529220 1.096051 14 C 5.287277 4.771035 4.870992 1.894142 3.083453 15 H 6.224386 5.510625 5.632893 2.504158 3.268787 16 H 5.409051 4.945133 5.331110 2.519020 4.050641 17 H 5.458801 5.261109 5.042793 2.501686 3.313178 18 C 4.489856 3.045184 3.950850 1.898065 3.088349 19 C 4.922335 3.581029 4.853129 2.882813 4.406035 20 C 5.869778 4.387114 5.849791 4.197073 5.526601 21 C 6.388657 4.711241 6.093319 4.730094 5.654728 22 C 6.070428 4.319307 5.411892 4.212057 4.712278 23 C 5.157723 3.496968 4.316139 2.903404 3.331863 24 H 5.285094 3.715643 4.111155 3.032746 2.801104 25 H 6.779190 5.012084 5.974066 5.058895 5.238324 26 H 7.280898 5.605537 7.046587 5.817148 6.696860 27 H 6.457307 5.116748 6.670114 5.036916 6.504416 28 H 4.867620 3.858718 5.074542 2.997839 4.770843 29 C 3.774116 4.480613 2.931341 3.999692 3.580020 30 H 4.835005 5.379536 3.848054 4.380450 3.626098 31 H 3.934562 4.921636 3.280545 4.977669 4.563035 32 H 3.392932 3.750758 2.126232 3.473426 2.871661 33 H 4.294117 5.337020 4.269928 4.546873 4.836458 34 H 3.423641 4.210445 3.941280 3.477691 4.644925 11 12 13 14 15 11 H 0.000000 12 H 1.767211 0.000000 13 H 1.769227 1.769185 0.000000 14 C 3.317070 3.247155 4.056208 0.000000 15 H 3.128785 3.494020 4.304649 1.096282 0.000000 16 H 4.311874 4.278745 4.940340 1.096580 1.767821 17 H 3.666681 3.102988 4.308378 1.095949 1.774098 18 C 3.247676 4.042087 3.370325 3.089457 3.313834 19 C 4.559311 5.273765 4.745453 3.527356 3.785000 20 C 5.546092 6.479557 5.738989 4.843023 4.946390 21 C 5.533833 6.704605 5.686385 5.639601 5.609049 22 C 4.522938 5.801143 4.610744 5.387898 5.311693 23 C 3.243761 4.416265 3.298724 4.241175 4.249040 24 H 2.631398 3.886941 2.565287 4.500816 4.464069 25 H 4.946794 6.329687 4.990975 6.298740 6.148361 26 H 6.525852 7.758461 6.681855 6.678867 6.601381 27 H 6.545084 7.410919 6.762537 5.453094 5.578522 28 H 5.033948 5.478764 5.240847 3.210097 3.637593 29 C 4.594908 2.962601 3.539218 4.863875 5.620255 30 H 4.492093 2.748963 3.717686 4.992035 5.603573 31 H 5.581174 3.988755 4.352348 5.913538 6.703697 32 H 3.911460 2.506708 2.596568 4.698392 5.383896 33 H 5.790602 4.188563 5.169490 4.698374 5.616263 34 H 5.544072 4.450023 5.105461 3.508607 4.592670 16 17 18 19 20 16 H 0.000000 17 H 1.768842 0.000000 18 C 3.299699 4.046269 0.000000 19 C 3.280415 4.553333 1.408724 0.000000 20 C 4.547441 5.898984 2.448353 1.395102 0.000000 21 C 5.563164 6.695594 2.832192 2.417156 1.396510 22 C 5.583873 6.376825 2.447183 2.782044 2.412520 23 C 4.605798 5.154068 1.406833 2.402651 2.784000 24 H 5.082941 5.272849 2.164035 3.396696 3.871381 25 H 6.582894 7.252724 3.426766 3.869368 3.399914 26 H 6.550348 7.746757 3.919263 3.403562 2.158403 27 H 4.961308 6.491971 3.428415 2.154951 1.087314 28 H 2.660883 4.163611 2.167403 1.088894 2.140179 29 C 5.544110 4.391293 5.657899 6.640544 7.907526 30 H 5.793268 4.382677 6.130481 7.189100 8.479822 31 H 6.531290 5.434879 6.532362 7.481145 8.704487 32 H 5.431604 4.455355 4.943070 6.032978 7.223359 33 H 5.069713 3.962631 6.311723 6.945893 8.300341 34 H 3.452840 3.150925 4.913040 5.168441 6.486117 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418491 1.396864 0.000000 24 H 3.394221 2.142250 1.087591 0.000000 25 H 2.156060 1.087343 2.155729 2.459551 0.000000 26 H 1.087071 2.157547 3.405110 4.290146 2.487128 27 H 2.157381 3.399707 3.871296 4.958693 4.301074 28 H 3.393664 3.870699 3.397972 4.310909 4.958039 29 C 8.324228 7.582289 6.249690 5.862646 8.176009 30 H 8.859499 8.044324 6.670406 6.187082 8.597119 31 H 9.095493 8.351484 7.067335 6.660419 8.902179 32 H 7.504619 6.676376 5.367256 4.909580 7.204109 33 H 9.036889 8.579474 7.274233 7.157948 9.361878 34 H 7.432816 7.273727 6.122864 6.341351 8.203820 26 27 28 29 30 26 H 0.000000 27 H 2.487996 0.000000 28 H 4.288972 2.457302 0.000000 29 C 9.373716 8.708520 6.589292 0.000000 30 H 9.922451 9.313895 7.154236 1.098770 0.000000 31 H 10.117750 9.486556 7.427983 1.099151 1.758881 32 H 8.533581 8.090893 6.142510 1.090944 1.768700 33 H 10.098718 8.902498 6.547179 2.189083 2.527141 34 H 8.452877 6.927433 4.569947 3.499888 4.128135 31 32 33 34 31 H 0.000000 32 H 1.769682 0.000000 33 H 2.554539 3.107406 0.000000 34 H 4.099207 3.854083 2.290513 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1892076 0.3268708 0.3252542 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.8527223311 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000594 -0.000895 0.000553 Rot= 1.000000 0.000010 -0.000042 -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) = -796.935455544 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 0.001616855 -0.002468925 -0.001356650 2 6 -0.002273921 0.003393527 0.001911165 3 6 -0.000651140 0.001583186 0.000678301 4 1 0.001343694 -0.002535391 -0.001201272 5 6 -0.000019486 0.000003349 -0.000022357 6 1 0.000000572 -0.000002210 0.000007426 7 1 0.000002248 -0.000009195 0.000000250 8 1 0.000000916 0.000001545 0.000002077 9 14 -0.000023998 0.000038120 0.000001770 10 6 0.000007458 -0.000008040 -0.000022914 11 1 -0.000003167 0.000002331 0.000005520 12 1 -0.000000182 0.000001076 0.000004915 13 1 0.000003194 0.000001585 0.000002935 14 6 0.000014266 0.000001823 -0.000015899 15 1 0.000001942 0.000006207 0.000004621 16 1 0.000001465 -0.000001596 0.000006036 17 1 0.000001221 -0.000001312 0.000004679 18 6 0.000018914 -0.000001165 -0.000007756 19 6 0.000000431 -0.000005914 -0.000003615 20 6 -0.000000609 -0.000008673 0.000004371 21 6 0.000005854 -0.000001818 -0.000005041 22 6 -0.000007572 -0.000008079 -0.000000284 23 6 0.000001881 -0.000003980 0.000010903 24 1 -0.000002492 0.000001293 -0.000003444 25 1 0.000001052 -0.000004497 -0.000001343 26 1 0.000000868 -0.000005100 -0.000000566 27 1 0.000004063 -0.000005848 0.000000777 28 1 0.000001600 -0.000003445 -0.000000836 29 6 -0.000011924 0.000018708 -0.000009247 30 1 0.000001617 0.000005191 -0.000001890 31 1 -0.000001800 -0.000000950 0.000000540 32 1 -0.000011657 0.000002887 0.000016246 33 1 -0.000005367 0.000005324 -0.000001617 34 1 -0.000016793 0.000009987 -0.000007799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393527 RMS 0.000656520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424619 RMS 0.000292403 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= -6.23D-07 DEPred=-6.48D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 2.58D-02 DXMaxT set to 5.90D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00094 0.00110 0.00119 0.00147 0.00213 Eigenvalues --- 0.00285 0.01103 0.01286 0.01858 0.01991 Eigenvalues --- 0.02072 0.02138 0.02144 0.02254 0.02351 Eigenvalues --- 0.02373 0.02482 0.02534 0.02895 0.03003 Eigenvalues --- 0.03266 0.03540 0.03863 0.04576 0.04743 Eigenvalues --- 0.05056 0.05103 0.05363 0.05496 0.05752 Eigenvalues --- 0.06912 0.07044 0.08455 0.09903 0.11759 Eigenvalues --- 0.12495 0.12734 0.13339 0.13670 0.14117 Eigenvalues --- 0.14722 0.14767 0.15208 0.15400 0.15517 Eigenvalues --- 0.15739 0.15969 0.15999 0.16027 0.16073 Eigenvalues --- 0.16232 0.16313 0.16379 0.16703 0.17286 Eigenvalues --- 0.17950 0.19007 0.19706 0.19800 0.20006 Eigenvalues --- 0.20238 0.21933 0.22014 0.23281 0.27064 Eigenvalues --- 0.28398 0.32393 0.33489 0.33696 0.33797 Eigenvalues --- 0.33856 0.33996 0.34067 0.34076 0.34160 Eigenvalues --- 0.34193 0.34240 0.34353 0.34542 0.34697 Eigenvalues --- 0.34799 0.34974 0.35123 0.35128 0.35145 Eigenvalues --- 0.35160 0.35177 0.38562 0.41205 0.41414 Eigenvalues --- 0.42977 0.45636 0.45760 0.46660 0.60748 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.98559388D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94354 0.08625 -0.02978 Iteration 1 RMS(Cart)= 0.00125119 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53674 0.00001 0.00000 0.00001 0.00001 2.53674 R2 2.84191 0.00000 0.00001 -0.00002 0.00000 2.84191 R3 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R4 2.86698 0.00001 0.00002 -0.00001 0.00001 2.86699 R5 2.06171 0.00000 0.00000 0.00001 0.00001 2.06171 R6 2.08115 -0.00001 0.00000 -0.00003 -0.00003 2.08113 R7 2.91725 0.00000 0.00001 -0.00002 -0.00002 2.91723 R8 3.64402 0.00000 -0.00002 0.00005 0.00004 3.64406 R9 2.07279 0.00000 0.00000 -0.00001 0.00000 2.07279 R10 2.07070 0.00000 0.00000 0.00002 0.00002 2.07072 R11 2.06793 0.00000 0.00000 -0.00001 -0.00001 2.06792 R12 3.57784 0.00000 0.00001 -0.00001 0.00000 3.57784 R13 3.57941 0.00000 0.00000 -0.00003 -0.00003 3.57938 R14 3.58682 0.00000 0.00000 0.00003 0.00003 3.58685 R15 2.07269 0.00000 0.00000 0.00002 0.00001 2.07270 R16 2.06912 0.00000 0.00000 -0.00002 -0.00001 2.06911 R17 2.07124 0.00000 0.00000 0.00001 0.00001 2.07124 R18 2.07167 0.00001 0.00000 0.00002 0.00001 2.07169 R19 2.07224 0.00000 0.00000 -0.00001 -0.00001 2.07222 R20 2.07104 0.00000 0.00000 -0.00001 0.00000 2.07104 R21 2.66210 -0.00001 0.00000 -0.00001 0.00000 2.66210 R22 2.65853 0.00001 -0.00001 0.00002 0.00001 2.65854 R23 2.63636 0.00000 0.00000 0.00000 -0.00001 2.63635 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63902 0.00000 0.00000 0.00000 0.00001 2.63903 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63969 -0.00001 0.00001 -0.00001 0.00000 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07637 0.00000 0.00000 -0.00002 -0.00003 2.07635 R33 2.07709 0.00000 0.00000 0.00004 0.00004 2.07713 R34 2.06159 0.00001 0.00000 0.00004 0.00004 2.06162 A1 2.26103 0.00002 -0.00003 0.00007 0.00004 2.26106 A2 2.03012 -0.00001 0.00001 -0.00001 0.00000 2.03012 A3 1.99136 -0.00001 0.00003 -0.00006 -0.00004 1.99133 A4 2.28492 0.00002 -0.00004 -0.00004 -0.00008 2.28484 A5 2.01011 0.00004 0.00004 -0.00011 -0.00007 2.01004 A6 1.98662 0.00000 0.00001 0.00014 0.00015 1.98677 A7 1.84492 0.00004 -0.00003 0.00015 0.00012 1.84504 A8 2.01490 -0.00026 -0.00004 -0.00016 -0.00020 2.01470 A9 1.97076 0.00028 0.00004 0.00000 0.00004 1.97080 A10 1.86604 -0.00084 -0.00006 0.00007 0.00001 1.86605 A11 1.74731 0.00088 0.00007 -0.00008 0.00000 1.74730 A12 1.98899 -0.00003 0.00002 0.00006 0.00008 1.98907 A13 1.93403 0.00001 -0.00001 0.00001 0.00000 1.93403 A14 1.93144 0.00001 0.00000 0.00009 0.00009 1.93153 A15 1.96531 0.00000 0.00001 -0.00004 -0.00003 1.96529 A16 1.88421 -0.00001 0.00000 -0.00010 -0.00010 1.88411 A17 1.87045 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A36 1.87729 0.00000 -0.00001 0.00004 0.00003 1.87732 A37 2.10514 0.00001 0.00000 0.00004 0.00004 2.10518 A38 2.13325 -0.00002 0.00000 -0.00005 -0.00005 2.13320 A39 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 A40 2.12352 -0.00001 0.00000 -0.00001 -0.00001 2.12351 A41 2.09195 0.00000 0.00000 0.00000 -0.00001 2.09194 A42 2.06771 0.00000 0.00000 0.00002 0.00002 2.06773 A43 2.09375 0.00000 0.00000 0.00001 0.00001 2.09376 A44 2.09376 0.00000 0.00001 -0.00001 0.00000 2.09376 A45 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09768 0.00000 0.00000 -0.00001 -0.00001 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00001 2.09837 A49 2.09523 0.00000 0.00000 -0.00002 -0.00001 2.09521 A50 2.09555 0.00000 0.00000 0.00002 0.00002 2.09557 A51 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A54 2.07021 0.00000 0.00000 -0.00001 -0.00001 2.07021 A55 1.93309 -0.00001 0.00000 -0.00010 -0.00009 1.93300 A56 1.93155 0.00000 0.00002 0.00009 0.00011 1.93166 A57 1.97650 0.00001 -0.00003 0.00012 0.00009 1.97659 A58 1.85542 0.00000 0.00001 -0.00002 -0.00001 1.85541 A59 1.88058 -0.00001 0.00000 -0.00006 -0.00006 1.88052 A60 1.88162 0.00000 0.00000 -0.00004 -0.00004 1.88158 D1 -0.06601 0.00064 0.00020 -0.00001 0.00019 -0.06582 D2 3.13956 -0.00060 0.00002 0.00018 0.00021 3.13977 D3 3.11787 0.00063 0.00013 0.00003 0.00016 3.11802 D4 0.04025 -0.00061 -0.00005 0.00022 0.00018 0.04043 D5 2.19790 0.00000 0.00009 0.00265 0.00275 2.20064 D6 -2.03205 0.00000 0.00012 0.00263 0.00274 -2.02931 D7 0.08303 0.00001 0.00011 0.00272 0.00283 0.08586 D8 -0.98522 0.00001 0.00016 0.00262 0.00278 -0.98244 D9 1.06802 0.00001 0.00018 0.00259 0.00278 1.07079 D10 -3.10008 0.00001 0.00018 0.00268 0.00286 -3.09722 D11 3.05432 -0.00242 0.00000 0.00000 0.00000 3.05432 D12 0.99590 -0.00126 0.00011 -0.00009 0.00002 0.99592 D13 -1.33559 -0.00125 0.00008 -0.00001 0.00007 -1.33551 D14 -0.15057 -0.00120 0.00017 -0.00020 -0.00002 -0.15059 D15 -2.20899 -0.00003 0.00029 -0.00029 0.00000 -2.20899 D16 1.74270 -0.00002 0.00026 -0.00021 0.00005 1.74276 D17 0.89218 -0.00027 0.00015 0.00119 0.00134 0.89352 D18 2.98179 -0.00027 0.00015 0.00113 0.00128 2.98307 D19 -1.20259 -0.00027 0.00017 0.00120 0.00137 -1.20123 D20 -1.15443 0.00041 0.00025 0.00106 0.00131 -1.15312 D21 0.93519 0.00041 0.00025 0.00099 0.00124 0.93643 D22 3.03399 0.00041 0.00026 0.00107 0.00133 3.03532 D23 -3.06790 -0.00014 0.00019 0.00108 0.00127 -3.06662 D24 -0.97828 -0.00014 0.00019 0.00102 0.00120 -0.97708 D25 1.12052 -0.00014 0.00020 0.00109 0.00130 1.12181 D26 1.28174 -0.00024 -0.00027 0.00143 0.00116 1.28289 D27 -0.83895 -0.00024 -0.00025 0.00117 0.00092 -0.83803 D28 -2.89416 -0.00025 -0.00025 0.00106 0.00082 -2.89335 D29 -3.04739 0.00037 -0.00026 0.00156 0.00130 -3.04609 D30 1.11510 0.00037 -0.00023 0.00130 0.00107 1.11617 D31 -0.94011 0.00036 -0.00023 0.00119 0.00096 -0.93915 D32 -1.06212 -0.00012 -0.00028 0.00162 0.00134 -1.06078 D33 3.10038 -0.00012 -0.00025 0.00135 0.00110 3.10148 D34 1.04517 -0.00013 -0.00025 0.00125 0.00100 1.04616 D35 3.05178 -0.00001 -0.00013 -0.00032 -0.00044 3.05133 D36 -1.15718 0.00000 -0.00013 -0.00021 -0.00034 -1.15751 D37 0.95125 0.00000 -0.00014 -0.00019 -0.00033 0.95092 D38 -1.11548 0.00000 -0.00015 -0.00013 -0.00027 -1.11576 D39 0.95875 0.00000 -0.00015 -0.00002 -0.00017 0.95858 D40 3.06718 0.00000 -0.00016 0.00000 -0.00016 3.06701 D41 0.96239 0.00000 -0.00017 0.00013 -0.00004 0.96235 D42 3.03662 0.00001 -0.00018 0.00024 0.00006 3.03668 D43 -1.13814 0.00001 -0.00019 0.00026 0.00007 -1.13807 D44 -3.11438 -0.00001 -0.00008 -0.00003 -0.00010 -3.11449 D45 -1.01973 -0.00001 -0.00008 -0.00001 -0.00009 -1.01982 D46 1.07548 0.00000 -0.00008 -0.00002 -0.00009 1.07539 D47 0.99787 0.00001 -0.00007 -0.00005 -0.00012 0.99775 D48 3.09253 0.00001 -0.00007 -0.00003 -0.00010 3.09242 D49 -1.09545 0.00001 -0.00007 -0.00004 -0.00011 -1.09556 D50 -1.07976 0.00000 -0.00005 -0.00016 -0.00020 -1.07996 D51 1.01490 0.00000 -0.00005 -0.00014 -0.00019 1.01471 D52 3.11010 0.00000 -0.00005 -0.00014 -0.00019 3.10991 D53 1.14920 0.00001 0.00006 0.00012 0.00018 1.14938 D54 -1.98205 0.00001 0.00006 0.00024 0.00031 -1.98174 D55 -2.97584 -0.00001 0.00009 -0.00026 -0.00017 -2.97600 D56 0.17611 -0.00001 0.00009 -0.00014 -0.00005 0.17606 D57 -0.89917 0.00000 0.00005 0.00005 0.00011 -0.89906 D58 2.25277 0.00000 0.00006 0.00017 0.00023 2.25300 D59 -3.13109 0.00000 0.00000 0.00009 0.00010 -3.13100 D60 0.01442 0.00000 -0.00001 0.00014 0.00013 0.01456 D61 0.00066 0.00000 0.00000 -0.00002 -0.00002 0.00064 D62 -3.13701 0.00000 -0.00001 0.00003 0.00002 -3.13699 D63 3.13156 0.00000 0.00000 -0.00015 -0.00015 3.13141 D64 -0.01242 0.00000 0.00001 -0.00014 -0.00014 -0.01256 D65 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00005 D66 3.13918 0.00000 0.00001 -0.00003 -0.00002 3.13916 D67 -0.00074 0.00000 0.00000 0.00005 0.00005 -0.00069 D68 -3.13976 0.00000 -0.00001 0.00004 0.00004 -3.13973 D69 3.13698 0.00000 0.00001 0.00001 0.00001 3.13699 D70 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D71 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D72 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14020 D73 3.13919 0.00000 0.00000 -0.00002 -0.00002 3.13917 D74 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D75 0.00045 0.00000 0.00001 -0.00002 -0.00002 0.00043 D76 -3.14025 0.00000 0.00000 -0.00002 -0.00002 -3.14027 D77 3.14081 0.00000 0.00001 -0.00004 -0.00003 3.14078 D78 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00008 D79 -0.00053 0.00000 -0.00001 0.00006 0.00005 -0.00048 D80 -3.13976 0.00000 -0.00002 0.00005 0.00004 -3.13972 D81 3.14017 0.00000 0.00000 0.00005 0.00005 3.14022 D82 0.00094 0.00000 -0.00001 0.00005 0.00004 0.00098 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006971 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-8.343865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150311 0.285488 -0.034952 2 6 0 1.311752 0.820044 0.374075 3 6 0 2.097026 0.626729 1.657705 4 1 0 3.032736 1.191610 1.522852 5 6 0 2.494090 -0.830055 1.978998 6 1 0 2.987605 -1.298286 1.118573 7 1 0 3.188326 -0.863851 2.826124 8 1 0 1.632550 -1.453856 2.236095 9 14 0 1.338629 1.579761 3.152732 10 6 0 -0.252197 0.803406 3.824421 11 1 0 -0.583710 1.333306 4.725715 12 1 0 -1.058630 0.872682 3.087042 13 1 0 -0.131271 -0.253650 4.087760 14 6 0 0.976411 3.358291 2.611125 15 1 0 0.568020 3.944730 3.442483 16 1 0 1.878825 3.871927 2.258563 17 1 0 0.246424 3.373801 1.793825 18 6 0 2.646641 1.602818 4.527973 19 6 0 3.855383 2.305765 4.356789 20 6 0 4.836967 2.327056 5.347919 21 6 0 4.632734 1.640441 6.546710 22 6 0 3.444483 0.936408 6.743397 23 6 0 2.467645 0.920216 5.745022 24 1 0 1.549419 0.365423 5.923689 25 1 0 3.276731 0.400078 7.674270 26 1 0 5.394596 1.655647 7.321988 27 1 0 5.759162 2.880191 5.187128 28 1 0 4.038137 2.853081 3.433350 29 6 0 -0.715324 -0.748182 0.631255 30 1 0 -1.746320 -0.383235 0.736735 31 1 0 -0.771662 -1.659782 0.019711 32 1 0 -0.360329 -1.032994 1.622750 33 1 0 -0.216265 0.612639 -1.009195 34 1 0 1.745692 1.558996 -0.301167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342386 0.000000 3 C 2.602159 1.517145 0.000000 4 H 3.399439 2.102269 1.101285 0.000000 5 C 3.285382 2.587765 1.543732 2.141340 0.000000 6 H 3.448072 2.801799 2.188487 2.522907 1.096872 7 H 4.328542 3.517041 2.185857 2.438780 1.095777 8 H 3.221802 2.956459 2.208870 3.076968 1.094294 9 Si 3.639860 2.880769 1.928352 2.382681 2.918896 10 C 3.914718 3.788285 3.200738 4.029729 3.689969 11 H 4.929571 4.774200 4.135007 4.832918 4.658051 12 H 3.398998 3.603009 3.472991 4.391775 4.092542 13 H 4.167339 4.126328 3.412556 4.321859 3.416378 14 C 4.138391 3.399933 3.102615 3.179201 4.499464 15 H 5.065283 4.442064 4.066008 4.164070 5.352580 16 H 4.594618 3.631371 3.307560 3.009465 4.750299 17 H 3.590451 3.110030 3.315065 3.549495 4.770607 18 C 5.365380 4.432779 3.081114 3.057599 3.526955 19 C 6.090687 4.953729 3.632635 3.154250 4.164177 20 C 7.423479 6.279916 4.900619 4.378998 5.177455 21 C 8.077518 7.057151 5.599982 5.291559 5.616149 22 C 7.564475 6.717911 5.270275 5.242972 5.169442 23 C 6.259475 5.494833 4.114566 4.268455 4.152961 24 H 6.121217 5.573273 4.308918 4.717010 4.228730 25 H 8.319840 7.571681 6.135318 6.206931 5.878934 26 H 9.138076 8.101934 6.634511 6.278829 6.568043 27 H 8.090848 6.869435 5.562927 4.869458 5.892259 28 H 5.808342 4.574448 3.446370 2.724209 4.250259 29 C 1.503872 2.575755 3.294434 4.313432 3.481876 30 H 2.154043 3.306238 4.079157 5.092887 4.441166 31 H 2.153392 3.258178 4.017528 4.986313 3.897742 32 H 2.178790 2.790841 2.965552 4.058539 2.883714 33 H 1.091125 2.071543 3.530420 4.159624 4.284471 34 H 2.058624 1.091012 2.197666 2.262410 3.386269 6 7 8 9 10 6 H 0.000000 7 H 1.773345 0.000000 8 H 1.763301 1.765412 0.000000 9 Si 3.891025 3.082092 3.182679 0.000000 10 C 4.715404 3.951398 3.342197 1.893310 0.000000 11 H 5.717608 4.760694 4.344915 2.496078 1.096826 12 H 4.995997 4.595679 3.657778 2.500226 1.094925 13 H 4.431108 3.603303 2.824928 2.529086 1.096055 14 C 5.287374 4.771298 4.871132 1.894125 3.083668 15 H 6.224481 5.510749 5.633234 2.504171 3.269029 16 H 5.409258 4.946162 5.331522 2.519003 4.050801 17 H 5.458794 5.261000 5.042144 2.501623 3.313439 18 C 4.489618 3.045352 3.952764 1.898081 3.088253 19 C 4.922221 3.582509 4.855212 2.882860 4.405986 20 C 5.869464 4.388548 5.852096 4.197101 5.526495 21 C 6.388054 4.711746 6.095669 4.730105 5.654559 22 C 6.069698 4.318747 5.414077 4.212053 4.712065 23 C 5.157144 3.496033 4.318121 2.903385 3.331650 24 H 5.284453 3.713763 4.112789 3.032697 2.800817 25 H 6.778288 5.010973 5.976131 5.058872 5.238067 26 H 7.280225 5.606094 7.048993 5.817157 6.696683 27 H 6.457115 5.118729 6.672442 5.036962 6.504341 28 H 4.867818 3.860892 5.076413 2.997904 4.770857 29 C 3.775153 4.479879 2.930188 3.999487 3.580254 30 H 4.836648 5.380267 3.848516 4.382615 3.629645 31 H 3.933226 4.918431 3.276430 4.976323 4.562122 32 H 3.396062 3.750956 2.127177 3.471858 2.869044 33 H 4.294626 5.336753 4.268539 4.546940 4.837512 34 H 3.423751 4.210859 3.940530 3.477866 4.645746 11 12 13 14 15 11 H 0.000000 12 H 1.767194 0.000000 13 H 1.769214 1.769196 0.000000 14 C 3.317535 3.247482 4.056295 0.000000 15 H 3.129330 3.494254 4.304856 1.096290 0.000000 16 H 4.312252 4.279076 4.940327 1.096573 1.767817 17 H 3.667250 3.103413 4.308502 1.095947 1.774108 18 C 3.247600 4.042080 3.370023 3.089605 3.314137 19 C 4.559313 5.273851 4.745144 3.527554 3.785356 20 C 5.546027 6.479570 5.738591 4.843283 4.946864 21 C 5.533683 6.704504 5.685926 5.639906 5.609623 22 C 4.522710 5.800949 4.610277 5.388188 5.312257 23 C 3.243516 4.416076 3.298309 4.241380 4.249464 24 H 2.631003 3.886618 2.564879 4.500965 4.464411 25 H 4.946503 6.329405 4.990480 6.299042 6.148958 26 H 6.525693 7.758345 6.681381 6.679191 6.601992 27 H 6.545058 7.410988 6.762157 5.453355 5.578977 28 H 5.034024 5.478955 5.240609 3.210212 3.637787 29 C 4.595054 2.962423 3.540213 4.862610 5.619022 30 H 4.495569 2.752124 3.722169 4.992556 5.604331 31 H 5.580357 3.988013 4.351589 5.912042 6.702289 32 H 3.908666 2.502674 2.595403 4.695439 5.380614 33 H 5.791681 4.190031 5.170747 4.697637 5.615636 34 H 5.544962 4.451428 5.106011 3.508661 4.592773 16 17 18 19 20 16 H 0.000000 17 H 1.768853 0.000000 18 C 3.299790 4.046354 0.000000 19 C 3.280579 4.553468 1.408722 0.000000 20 C 4.547676 5.899182 2.448339 1.395098 0.000000 21 C 5.563430 6.695832 2.832187 2.417164 1.396514 22 C 5.584111 6.377047 2.447194 2.782063 2.412524 23 C 4.605942 5.154208 1.406839 2.402656 2.783986 24 H 5.083034 5.272941 2.164040 3.396701 3.871368 25 H 6.583142 7.252959 3.426774 3.869387 3.399924 26 H 6.550635 7.747019 3.919256 3.403562 2.158400 27 H 4.961558 6.492183 3.428404 2.154948 1.087315 28 H 2.660978 4.163686 2.167399 1.088896 2.140189 29 C 5.542847 4.389451 5.658129 6.640600 7.907715 30 H 5.793448 4.382212 6.133188 7.191286 8.482238 31 H 6.529728 5.433318 6.530986 7.479663 8.702953 32 H 5.429210 4.451658 4.942640 6.032786 7.223483 33 H 5.068589 3.961694 6.311648 6.945414 8.299836 34 H 3.452477 3.151240 4.912659 5.167690 6.485220 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418479 1.396863 0.000000 24 H 3.394210 2.142244 1.087592 0.000000 25 H 2.156069 1.087343 2.155727 2.459541 0.000000 26 H 1.087070 2.157548 3.405102 4.290140 2.487148 27 H 2.157378 3.399706 3.871283 4.958681 4.301080 28 H 3.393678 3.870720 3.397976 4.310911 4.958060 29 C 8.324654 7.582883 6.250237 5.863364 8.176739 30 H 8.862472 8.047725 6.673787 6.190870 8.600815 31 H 9.093991 8.350091 7.066023 6.659266 8.900830 32 H 7.504886 6.676538 5.367084 4.909255 7.204359 33 H 9.036640 8.579544 7.274436 7.158466 9.362091 34 H 7.432030 7.273197 6.122554 6.341291 8.203339 26 27 28 29 30 26 H 0.000000 27 H 2.487979 0.000000 28 H 4.288978 2.457316 0.000000 29 C 9.374190 8.708619 6.589099 0.000000 30 H 9.925486 9.316019 7.155796 1.098756 0.000000 31 H 10.116227 9.484999 7.426508 1.099170 1.758879 32 H 8.534006 8.091105 6.142178 1.090964 1.768667 33 H 10.098427 8.901794 6.546427 2.189057 2.526085 34 H 8.452002 6.926391 4.569089 3.499869 4.128396 31 32 33 34 31 H 0.000000 32 H 1.769687 0.000000 33 H 2.555585 3.107411 0.000000 34 H 4.098849 3.854244 2.290451 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1892965 0.3268704 0.3252474 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.8549168492 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000025 0.000070 0.000103 Rot= 1.000000 -0.000007 -0.000015 -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) = -796.935455621 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 0.001611752 -0.002462897 -0.001355512 2 6 -0.002277569 0.003398600 0.001906632 3 6 -0.000671234 0.001582024 0.000665122 4 1 0.001346330 -0.002528178 -0.001207387 5 6 -0.000007500 0.000002516 -0.000009296 6 1 -0.000003592 -0.000001763 0.000001880 7 1 0.000000195 -0.000005324 0.000000537 8 1 -0.000002304 0.000004377 0.000002241 9 14 -0.000008355 0.000012286 0.000002654 10 6 0.000000280 0.000003116 -0.000007521 11 1 -0.000000767 0.000002111 0.000002700 12 1 0.000000938 0.000005140 0.000002903 13 1 0.000000726 0.000002009 0.000001611 14 6 0.000006604 0.000002444 -0.000005633 15 1 0.000003814 0.000002233 0.000001879 16 1 0.000003742 -0.000001245 0.000002612 17 1 0.000002646 0.000001050 0.000003083 18 6 0.000010004 -0.000000260 -0.000004547 19 6 -0.000005401 -0.000004350 -0.000003092 20 6 0.000004275 -0.000008536 0.000006676 21 6 0.000006302 0.000000312 -0.000006293 22 6 -0.000007367 -0.000006529 -0.000002653 23 6 0.000000997 -0.000004104 0.000008961 24 1 -0.000000556 0.000001199 -0.000002922 25 1 0.000001579 -0.000003009 -0.000000670 26 1 0.000001669 -0.000005907 0.000000085 27 1 0.000003799 -0.000006466 0.000000517 28 1 0.000003193 -0.000004279 -0.000000278 29 6 -0.000012078 0.000000596 0.000002334 30 1 -0.000000309 0.000007984 -0.000000051 31 1 -0.000002651 0.000006346 -0.000000935 32 1 -0.000003935 0.000001758 -0.000001047 33 1 -0.000001909 0.000003657 -0.000001877 34 1 -0.000003319 0.000003086 -0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398600 RMS 0.000656294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430704 RMS 0.000293066 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= -7.70D-08 DEPred=-8.34D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 8.60D-03 DXMaxT set to 5.90D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00108 0.00111 0.00120 0.00161 0.00215 Eigenvalues --- 0.00273 0.01103 0.01289 0.01877 0.01991 Eigenvalues --- 0.02071 0.02137 0.02143 0.02254 0.02350 Eigenvalues --- 0.02373 0.02482 0.02523 0.02877 0.02939 Eigenvalues --- 0.03299 0.03551 0.03787 0.04542 0.04665 Eigenvalues --- 0.05055 0.05107 0.05348 0.05488 0.05698 Eigenvalues --- 0.06905 0.07044 0.08415 0.09812 0.11754 Eigenvalues --- 0.12449 0.12741 0.13332 0.13599 0.14127 Eigenvalues --- 0.14704 0.14754 0.15110 0.15398 0.15514 Eigenvalues --- 0.15762 0.15973 0.15997 0.16049 0.16073 Eigenvalues --- 0.16142 0.16295 0.16369 0.16712 0.17234 Eigenvalues --- 0.17824 0.18962 0.19696 0.19807 0.19999 Eigenvalues --- 0.20234 0.21930 0.22012 0.23259 0.27076 Eigenvalues --- 0.28461 0.32381 0.33451 0.33697 0.33799 Eigenvalues --- 0.33840 0.33994 0.34054 0.34072 0.34161 Eigenvalues --- 0.34178 0.34229 0.34356 0.34540 0.34678 Eigenvalues --- 0.34774 0.34974 0.35122 0.35128 0.35144 Eigenvalues --- 0.35160 0.35178 0.38721 0.41193 0.41412 Eigenvalues --- 0.42929 0.45639 0.45760 0.46660 0.60777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.80389122D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98302 0.03015 -0.02876 0.01558 Iteration 1 RMS(Cart)= 0.00033754 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53674 0.00001 0.00000 0.00001 0.00001 2.53675 R2 2.84191 0.00000 0.00000 0.00001 0.00000 2.84191 R3 2.06193 0.00000 0.00000 0.00001 0.00001 2.06194 R4 2.86699 0.00001 0.00000 0.00001 0.00000 2.86699 R5 2.06171 0.00000 0.00000 0.00001 0.00001 2.06172 R6 2.08113 0.00000 0.00000 -0.00002 -0.00002 2.08111 R7 2.91723 0.00000 0.00000 -0.00001 -0.00001 2.91722 R8 3.64406 0.00000 0.00001 0.00003 0.00004 3.64410 R9 2.07279 0.00000 0.00000 0.00000 -0.00001 2.07278 R10 2.07072 0.00000 0.00000 0.00001 0.00001 2.07073 R11 2.06792 0.00000 0.00000 0.00000 0.00000 2.06791 R12 3.57784 0.00000 0.00000 -0.00001 -0.00002 3.57782 R13 3.57938 0.00000 0.00000 -0.00002 -0.00001 3.57936 R14 3.58685 0.00000 0.00000 0.00001 0.00000 3.58686 R15 2.07270 0.00000 0.00000 0.00000 0.00000 2.07271 R16 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06910 R17 2.07124 0.00000 0.00000 0.00001 0.00001 2.07125 R18 2.07169 0.00000 0.00000 0.00001 0.00001 2.07169 R19 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07222 R20 2.07104 0.00000 0.00000 0.00000 0.00000 2.07103 R21 2.66210 0.00000 0.00000 -0.00001 -0.00002 2.66208 R22 2.65854 0.00000 0.00000 0.00001 0.00001 2.65855 R23 2.63635 0.00000 0.00000 0.00001 0.00001 2.63637 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63903 -0.00001 0.00000 -0.00001 -0.00002 2.63901 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63635 0.00000 0.00000 0.00001 0.00002 2.63636 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 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 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R33 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R34 2.06162 0.00000 0.00000 0.00000 0.00000 2.06163 A1 2.26106 0.00001 0.00002 0.00006 0.00008 2.26114 A2 2.03012 -0.00001 -0.00001 -0.00002 -0.00003 2.03009 A3 1.99133 -0.00001 -0.00001 -0.00004 -0.00005 1.99127 A4 2.28484 0.00003 0.00002 0.00001 0.00004 2.28488 A5 2.01004 0.00005 -0.00002 -0.00004 -0.00006 2.00998 A6 1.98677 -0.00002 -0.00001 0.00002 0.00001 1.98679 A7 1.84504 0.00003 0.00001 -0.00001 0.00000 1.84504 A8 2.01470 -0.00025 0.00002 0.00000 0.00002 2.01472 A9 1.97080 0.00030 -0.00002 -0.00008 -0.00011 1.97069 A10 1.86605 -0.00083 0.00003 0.00002 0.00005 1.86610 A11 1.74730 0.00088 -0.00003 0.00011 0.00008 1.74738 A12 1.98907 -0.00004 -0.00001 -0.00001 -0.00002 1.98905 A13 1.93403 0.00000 0.00001 0.00002 0.00002 1.93405 A14 1.93153 0.00000 0.00000 0.00002 0.00001 1.93155 A15 1.96529 0.00000 0.00000 -0.00001 -0.00001 1.96528 A16 1.88411 0.00000 0.00000 -0.00003 -0.00002 1.88409 A17 1.87045 0.00000 0.00000 0.00002 0.00002 1.87047 A18 1.87506 0.00000 -0.00001 -0.00002 -0.00003 1.87503 A19 1.98542 0.00000 0.00000 -0.00014 -0.00014 1.98528 A20 1.89398 0.00000 0.00000 0.00005 0.00005 1.89403 A21 1.87204 0.00000 0.00000 0.00000 -0.00001 1.87203 A22 1.90264 0.00000 0.00001 0.00007 0.00007 1.90272 A23 1.90388 0.00000 0.00001 -0.00002 -0.00001 1.90387 A24 1.90451 0.00000 0.00000 0.00004 0.00004 1.90455 A25 1.92557 0.00000 0.00000 0.00005 0.00005 1.92562 A26 1.93263 0.00000 0.00000 0.00003 0.00003 1.93266 A27 1.96925 0.00000 0.00000 -0.00007 -0.00007 1.96918 A28 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A29 1.87743 0.00000 0.00000 -0.00002 -0.00002 1.87741 A30 1.87977 0.00000 0.00000 0.00001 0.00001 1.87978 A31 1.93551 0.00000 0.00000 -0.00001 -0.00001 1.93550 A32 1.95452 0.00000 0.00000 0.00001 0.00001 1.95453 A33 1.93254 0.00000 -0.00001 -0.00002 -0.00003 1.93251 A34 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A35 1.88581 0.00000 0.00000 -0.00001 -0.00001 1.88581 A36 1.87732 0.00000 0.00000 0.00003 0.00003 1.87735 A37 2.10518 0.00000 0.00000 0.00003 0.00002 2.10521 A38 2.13320 0.00000 0.00000 -0.00003 -0.00003 2.13317 A39 2.04475 0.00000 0.00000 0.00001 0.00001 2.04476 A40 2.12351 0.00000 0.00000 -0.00001 -0.00001 2.12350 A41 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A42 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 A43 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A44 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A45 2.09566 0.00000 0.00000 -0.00001 0.00000 2.09566 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 -0.00001 2.09837 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09556 A51 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09098 0.00000 0.00000 -0.00002 -0.00002 2.09096 A54 2.07021 0.00000 0.00000 0.00002 0.00002 2.07023 A55 1.93300 0.00000 0.00000 -0.00001 -0.00002 1.93298 A56 1.93166 0.00000 -0.00001 -0.00003 -0.00004 1.93161 A57 1.97659 0.00000 0.00001 0.00004 0.00005 1.97664 A58 1.85541 0.00000 0.00000 0.00001 0.00001 1.85541 A59 1.88052 0.00000 0.00000 0.00000 0.00000 1.88052 A60 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 D1 -0.06582 0.00062 -0.00011 -0.00002 -0.00014 -0.06596 D2 3.13977 -0.00062 -0.00002 0.00008 0.00006 3.13983 D3 3.11802 0.00062 -0.00007 -0.00006 -0.00013 3.11789 D4 0.04043 -0.00062 0.00002 0.00003 0.00006 0.04049 D5 2.20064 0.00000 -0.00003 -0.00049 -0.00052 2.20013 D6 -2.02931 0.00000 -0.00004 -0.00051 -0.00055 -2.02986 D7 0.08586 0.00000 -0.00003 -0.00051 -0.00054 0.08532 D8 -0.98244 0.00000 -0.00007 -0.00045 -0.00052 -0.98296 D9 1.07079 0.00000 -0.00008 -0.00047 -0.00055 1.07025 D10 -3.09722 0.00000 -0.00008 -0.00047 -0.00055 -3.09776 D11 3.05432 -0.00243 0.00000 0.00000 0.00000 3.05432 D12 0.99592 -0.00127 -0.00005 -0.00002 -0.00007 0.99585 D13 -1.33551 -0.00126 -0.00004 0.00009 0.00004 -1.33547 D14 -0.15059 -0.00120 -0.00009 -0.00010 -0.00019 -0.15079 D15 -2.20899 -0.00004 -0.00015 -0.00012 -0.00027 -2.20926 D16 1.74276 -0.00003 -0.00014 -0.00001 -0.00015 1.74261 D17 0.89352 -0.00028 -0.00018 -0.00019 -0.00036 0.89316 D18 2.98307 -0.00028 -0.00017 -0.00020 -0.00037 2.98270 D19 -1.20123 -0.00028 -0.00019 -0.00022 -0.00041 -1.20163 D20 -1.15312 0.00041 -0.00022 -0.00019 -0.00041 -1.15353 D21 0.93643 0.00041 -0.00022 -0.00020 -0.00042 0.93602 D22 3.03532 0.00041 -0.00023 -0.00022 -0.00045 3.03487 D23 -3.06662 -0.00013 -0.00019 -0.00033 -0.00052 -3.06715 D24 -0.97708 -0.00013 -0.00019 -0.00034 -0.00053 -0.97760 D25 1.12181 -0.00013 -0.00020 -0.00036 -0.00056 1.12125 D26 1.28289 -0.00024 0.00002 0.00007 0.00009 1.28298 D27 -0.83803 -0.00024 0.00002 0.00003 0.00005 -0.83798 D28 -2.89335 -0.00024 0.00002 -0.00004 -0.00002 -2.89337 D29 -3.04609 0.00037 0.00001 0.00009 0.00009 -3.04600 D30 1.11617 0.00036 0.00001 0.00005 0.00006 1.11623 D31 -0.93915 0.00036 0.00001 -0.00003 -0.00002 -0.93916 D32 -1.06078 -0.00012 0.00002 0.00017 0.00019 -1.06059 D33 3.10148 -0.00013 0.00002 0.00013 0.00015 3.10163 D34 1.04616 -0.00013 0.00002 0.00006 0.00008 1.04624 D35 3.05133 0.00000 0.00013 -0.00031 -0.00018 3.05115 D36 -1.15751 0.00000 0.00013 -0.00026 -0.00013 -1.15764 D37 0.95092 0.00000 0.00013 -0.00027 -0.00014 0.95078 D38 -1.11576 0.00000 0.00012 -0.00028 -0.00016 -1.11591 D39 0.95858 0.00000 0.00013 -0.00023 -0.00010 0.95848 D40 3.06701 0.00000 0.00012 -0.00024 -0.00012 3.06690 D41 0.96235 0.00000 0.00013 -0.00020 -0.00007 0.96227 D42 3.03668 0.00000 0.00013 -0.00015 -0.00002 3.03667 D43 -1.13807 0.00000 0.00013 -0.00016 -0.00003 -1.13810 D44 -3.11449 0.00000 0.00004 -0.00009 -0.00005 -3.11453 D45 -1.01982 0.00000 0.00005 -0.00009 -0.00004 -1.01986 D46 1.07539 0.00000 0.00004 -0.00006 -0.00002 1.07537 D47 0.99775 0.00000 0.00005 0.00000 0.00005 0.99780 D48 3.09242 0.00000 0.00005 0.00000 0.00005 3.09247 D49 -1.09556 0.00000 0.00005 0.00003 0.00008 -1.09548 D50 -1.07996 0.00000 0.00004 -0.00004 0.00000 -1.07996 D51 1.01471 0.00000 0.00004 -0.00004 0.00000 1.01471 D52 3.10991 0.00000 0.00004 -0.00001 0.00003 3.10994 D53 1.14938 0.00000 -0.00004 0.00041 0.00038 1.14976 D54 -1.98174 0.00000 -0.00005 0.00044 0.00040 -1.98134 D55 -2.97600 0.00000 -0.00004 0.00023 0.00019 -2.97581 D56 0.17606 0.00000 -0.00005 0.00026 0.00021 0.17628 D57 -0.89906 0.00000 -0.00003 0.00033 0.00030 -0.89877 D58 2.25300 0.00000 -0.00004 0.00036 0.00032 2.25332 D59 -3.13100 0.00000 -0.00001 0.00003 0.00002 -3.13098 D60 0.01456 0.00000 0.00000 0.00002 0.00002 0.01458 D61 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D62 -3.13699 0.00000 0.00001 -0.00001 0.00000 -3.13699 D63 3.13141 0.00000 0.00001 -0.00004 -0.00003 3.13138 D64 -0.01256 0.00000 0.00000 -0.00003 -0.00003 -0.01259 D65 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D66 3.13916 0.00000 -0.00001 0.00000 -0.00001 3.13915 D67 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D68 -3.13973 0.00000 0.00000 0.00002 0.00002 -3.13971 D69 3.13699 0.00000 0.00000 0.00001 0.00000 3.13699 D70 -0.00204 0.00000 0.00000 0.00002 0.00002 -0.00203 D71 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D72 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14019 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D75 0.00043 0.00000 0.00000 -0.00002 -0.00003 0.00041 D76 -3.14027 0.00000 0.00000 -0.00002 -0.00002 -3.14029 D77 3.14078 0.00000 0.00000 -0.00002 -0.00003 3.14075 D78 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D79 -0.00048 0.00000 0.00000 0.00002 0.00003 -0.00045 D80 -3.13972 0.00000 0.00001 0.00002 0.00002 -3.13970 D81 3.14022 0.00000 0.00000 0.00002 0.00002 3.14024 D82 0.00098 0.00000 0.00000 0.00001 0.00001 0.00100 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-8.065245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3424 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5039 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5171 -DE/DX = 0.0 ! ! R5 R(2,34) 1.091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1013 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5437 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9284 -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) 1.0943 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8933 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8941 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8981 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0949 -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) 1.4087 -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) 1.0889 -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) 1.3969 -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) 1.0992 -DE/DX = 0.0 ! ! R34 R(29,32) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.5494 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.3173 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.0946 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.9116 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.1669 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.8338 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.713 -DE/DX = 0.0 ! ! A8 A(2,3,5) 115.4338 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 112.9183 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 106.9169 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 100.1131 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 113.9653 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8118 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.6686 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.6026 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9515 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1687 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.4329 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.7562 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.5168 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.26 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.0134 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.0844 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1203 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.3271 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7313 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.8299 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4706 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5687 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.703 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8966 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9857 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7263 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4465 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.049 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5626 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6181 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2236 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1556 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6682 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8594 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.472 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9637 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9637 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0724 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5843 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1878 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2279 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.047 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0673 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8857 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5812 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8045 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6141 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7528 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.6759 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.2501 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.307 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7457 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8066 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.7713 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 179.8956 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) 178.6496 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) 2.3165 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 126.0875 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.271 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.9196 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -56.2895 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 61.352 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -177.4575 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 174.9999 -DE/DX = -0.0024 ! ! D12 D(1,2,3,5) 57.0622 -DE/DX = -0.0013 ! ! D13 D(1,2,3,9) -76.5193 -DE/DX = -0.0013 ! ! D14 D(34,2,3,4) -8.6283 -DE/DX = -0.0012 ! ! D15 D(34,2,3,5) -126.566 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 99.8525 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 51.195 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 170.9173 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -68.8252 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -66.0687 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 53.6537 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) 173.9112 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -175.7047 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -55.9823 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 64.2752 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 73.5044 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -48.0156 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -165.7767 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -174.5281 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 63.9519 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -53.8092 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -60.7782 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.7018 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.9407 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 174.8285 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -66.3206 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 54.4836 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -63.9281 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 54.9227 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 175.7269 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 55.1384 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 173.9892 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -65.2066 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.447 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.4313 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.6151 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.167 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1827 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.771 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.8771 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.1386 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.1849 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.8546 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.5453 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.5124 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.0877 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.5124 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.0876 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3929 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8341 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0366 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7364 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4166 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7196 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.003 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8607 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0397 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8932 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7364 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1171 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0081 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9203 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8614 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0671 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0248 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9241 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9532 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0044 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0274 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8927 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9215 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01219091 RMS(Int)= 0.00513432 Iteration 2 RMS(Cart)= 0.00011342 RMS(Int)= 0.00513414 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00513414 Iteration 1 RMS(Cart)= 0.00744239 RMS(Int)= 0.00312784 Iteration 2 RMS(Cart)= 0.00454067 RMS(Int)= 0.00348025 Iteration 3 RMS(Cart)= 0.00276907 RMS(Int)= 0.00397676 Iteration 4 RMS(Cart)= 0.00168820 RMS(Int)= 0.00434953 Iteration 5 RMS(Cart)= 0.00102905 RMS(Int)= 0.00459614 Iteration 6 RMS(Cart)= 0.00062719 RMS(Int)= 0.00475244 Iteration 7 RMS(Cart)= 0.00038224 RMS(Int)= 0.00484969 Iteration 8 RMS(Cart)= 0.00023295 RMS(Int)= 0.00490964 Iteration 9 RMS(Cart)= 0.00014196 RMS(Int)= 0.00494643 Iteration 10 RMS(Cart)= 0.00008651 RMS(Int)= 0.00496894 Iteration 11 RMS(Cart)= 0.00005272 RMS(Int)= 0.00498269 Iteration 12 RMS(Cart)= 0.00003213 RMS(Int)= 0.00499108 Iteration 13 RMS(Cart)= 0.00001958 RMS(Int)= 0.00499619 Iteration 14 RMS(Cart)= 0.00001193 RMS(Int)= 0.00499931 Iteration 15 RMS(Cart)= 0.00000727 RMS(Int)= 0.00500121 Iteration 16 RMS(Cart)= 0.00000443 RMS(Int)= 0.00500237 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00500308 Iteration 18 RMS(Cart)= 0.00000165 RMS(Int)= 0.00500351 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00500377 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.00500393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147989 0.310988 -0.020343 2 6 0 1.332429 0.806834 0.371404 3 6 0 2.117711 0.605120 1.653739 4 1 0 3.033785 1.205554 1.538517 5 6 0 2.519471 -0.849746 1.977845 6 1 0 3.024287 -1.314526 1.122113 7 1 0 3.205231 -0.880502 2.831974 8 1 0 1.658786 -1.478468 2.225672 9 14 0 1.345219 1.557961 3.141689 10 6 0 -0.242552 0.771681 3.809033 11 1 0 -0.582279 1.302186 4.706913 12 1 0 -1.046165 0.831975 3.067798 13 1 0 -0.114533 -0.283443 4.076753 14 6 0 0.971732 3.331588 2.591730 15 1 0 0.555030 3.917950 3.419018 16 1 0 1.871737 3.850887 2.241320 17 1 0 0.245354 3.338351 1.771101 18 6 0 2.646738 1.596224 4.522750 19 6 0 3.850650 2.308121 4.354582 20 6 0 4.827505 2.340637 5.350089 21 6 0 4.623237 1.656606 6.550340 22 6 0 3.439699 0.943851 6.744102 23 6 0 2.467585 0.916462 5.741374 24 1 0 1.552954 0.355050 5.917800 25 1 0 3.271963 0.409443 7.676081 26 1 0 5.381402 1.680554 7.329020 27 1 0 5.746020 2.900510 5.191553 28 1 0 4.033287 2.853648 3.430063 29 6 0 -0.740581 -0.695202 0.657736 30 1 0 -1.757330 -0.296857 0.780001 31 1 0 -0.836355 -1.603201 0.045631 32 1 0 -0.379627 -0.993625 1.643071 33 1 0 -0.222696 0.651604 -0.988412 34 1 0 1.766902 1.548430 -0.300597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342470 0.000000 3 C 2.601704 1.517149 0.000000 4 H 3.399722 2.101368 1.101358 0.000000 5 C 3.311190 2.594991 1.543726 2.163744 0.000000 6 H 3.495796 2.815336 2.188503 2.554268 1.096876 7 H 4.347653 3.522626 2.185866 2.460499 1.095787 8 H 3.244879 2.960984 2.208859 3.093021 1.094298 9 Si 3.603713 2.870337 1.928378 2.354910 2.920693 10 C 3.876710 3.781414 3.200605 4.009722 3.689314 11 H 4.884948 4.765303 4.134938 4.808741 4.658269 12 H 3.351723 3.595675 3.472914 4.373128 4.090224 13 H 4.148309 4.124563 3.412250 4.309485 3.415273 14 C 4.077438 3.381469 3.102696 3.143460 4.500656 15 H 5.000506 4.423951 4.066082 4.127663 5.354151 16 H 4.540629 3.612990 3.307682 2.973562 4.752360 17 H 3.519045 3.090220 3.315124 3.518276 4.770168 18 C 5.341842 4.425406 3.081133 3.034481 3.532068 19 C 6.069448 4.945807 3.632884 3.132594 4.170496 20 C 7.406678 6.273389 4.900817 4.362788 5.184360 21 C 8.063027 7.052005 5.599999 5.277137 5.622752 22 C 7.549410 6.713467 5.270122 5.227941 5.175038 23 C 6.240553 5.489734 4.114378 4.250666 4.157683 24 H 6.102247 5.569134 4.308562 4.700461 4.231895 25 H 8.306855 7.568224 6.135079 6.193562 5.884020 26 H 9.125648 8.097283 6.634535 6.266327 6.574811 27 H 8.075112 6.862733 5.563234 4.855282 5.899403 28 H 5.784977 4.565028 3.446831 2.700586 4.256255 29 C 1.503917 2.575940 3.294341 4.316768 3.520583 30 H 2.154129 3.306311 4.073441 5.078127 4.475660 31 H 2.153464 3.258531 4.023580 5.009571 3.944960 32 H 2.178839 2.791044 2.965265 4.061860 2.921908 33 H 1.091139 2.071620 3.529961 4.158954 4.309548 34 H 2.056863 1.091016 2.198256 2.259402 3.392477 6 7 8 9 10 6 H 0.000000 7 H 1.773341 0.000000 8 H 1.763324 1.765405 0.000000 9 Si 3.892188 3.082478 3.187053 0.000000 10 C 4.716357 3.946081 3.344440 1.893304 0.000000 11 H 5.718853 4.756549 4.348674 2.496116 1.096832 12 H 4.996171 4.589396 3.655691 2.500247 1.094924 13 H 4.432293 3.595384 2.828294 2.529030 1.096061 14 C 5.287639 4.773672 4.872646 1.894123 3.083737 15 H 6.225095 5.513015 5.635927 2.504168 3.269137 16 H 5.409481 4.951073 5.333630 2.519007 4.050858 17 H 5.458288 5.261658 5.040453 2.501600 3.313460 18 C 4.492142 3.050379 3.963123 1.898090 3.088246 19 C 4.924967 3.591966 4.865674 2.882886 4.405970 20 C 5.872613 4.398684 5.864156 4.197133 5.526477 21 C 6.391393 4.719524 6.108961 4.730119 5.654534 22 C 6.072857 4.322961 5.427291 4.212049 4.712032 23 C 5.159922 3.498258 4.330127 2.903376 3.331628 24 H 5.286863 3.711999 4.123688 3.032646 2.800772 25 H 6.781438 5.013361 5.989449 5.058868 5.238043 26 H 7.283693 5.614103 7.062680 5.817176 6.696657 27 H 6.460240 5.130232 6.684114 5.037006 6.504327 28 H 4.870153 3.871340 5.084884 2.997945 4.770850 29 C 3.843622 4.508999 2.971344 3.949345 3.511473 30 H 4.900668 5.401688 3.893072 4.317839 3.551247 31 H 4.018296 4.961896 3.315700 4.933334 4.489527 32 H 3.458469 3.778557 2.174770 3.425134 2.797585 33 H 4.343141 5.356620 4.290398 4.509720 4.798988 34 H 3.435351 4.216812 3.944088 3.468031 4.640075 11 12 13 14 15 11 H 0.000000 12 H 1.767198 0.000000 13 H 1.769211 1.769205 0.000000 14 C 3.317743 3.247555 4.056318 0.000000 15 H 3.129595 3.494342 4.304954 1.096297 0.000000 16 H 4.312449 4.279141 4.940320 1.096571 1.767820 17 H 3.667415 3.103444 4.308473 1.095948 1.774110 18 C 3.247603 4.042091 3.369967 3.089656 3.314193 19 C 4.559265 5.273861 4.745110 3.527506 3.785226 20 C 5.545973 6.479576 5.738546 4.843295 4.946816 21 C 5.533645 6.704493 5.685849 5.640004 5.609738 22 C 4.522704 5.800923 4.610159 5.388352 5.312510 23 C 3.243542 4.416060 3.298191 4.241541 4.249722 24 H 2.631071 3.886566 2.564691 4.501149 4.464753 25 H 4.946527 6.329379 4.990351 6.299255 6.149303 26 H 6.525649 7.758332 6.681304 6.679298 6.602115 27 H 6.544989 7.411002 6.762131 5.453323 5.578839 28 H 5.033968 5.478981 5.240607 3.210039 3.637463 29 C 4.517792 2.869503 3.500165 4.784076 5.530321 30 H 4.399809 2.648401 3.683413 4.888328 5.484161 31 H 5.498488 3.886848 4.302643 5.839858 6.618066 32 H 3.833920 2.409758 2.549009 4.629643 5.305765 33 H 5.743630 4.142882 5.151884 4.628865 5.540697 34 H 5.536645 4.446654 5.104582 3.489628 4.573707 16 17 18 19 20 16 H 0.000000 17 H 1.768875 0.000000 18 C 3.299857 4.046384 0.000000 19 C 3.280564 4.553450 1.408716 0.000000 20 C 4.547731 5.899211 2.448343 1.395111 0.000000 21 C 5.563567 6.695913 2.832192 2.417171 1.396505 22 C 5.584300 6.377163 2.447199 2.782070 2.412527 23 C 4.606112 5.154312 1.406847 2.402660 2.783990 24 H 5.083208 5.273047 2.164034 3.396696 3.871373 25 H 6.583373 7.253113 3.426784 3.869394 3.399920 26 H 6.550785 7.747112 3.919266 3.403575 2.158398 27 H 4.961568 6.492189 3.428411 2.154965 1.087318 28 H 2.660807 4.163596 2.167395 1.088896 2.140202 29 C 5.477122 4.298976 5.626979 6.615589 7.889110 30 H 5.701698 4.267055 6.081755 7.142337 8.438135 31 H 6.473167 5.344743 6.512515 7.472183 8.704622 32 H 5.375485 4.378699 4.915156 6.012409 7.209266 33 H 5.005320 3.879767 6.284813 6.919811 8.278524 34 H 3.431274 3.132229 4.903170 5.156532 6.474962 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418486 1.396860 0.000000 24 H 3.394228 2.142258 1.087593 0.000000 25 H 2.156072 1.087342 2.155732 2.459573 0.000000 26 H 1.087074 2.157561 3.405112 4.290164 2.487148 27 H 2.157369 3.399711 3.871290 4.958689 4.301075 28 H 3.393683 3.870727 3.397982 4.310903 4.958067 29 C 8.308087 7.563404 6.223597 5.833661 8.159529 30 H 8.821817 8.007432 6.628519 6.146539 8.564377 31 H 9.096412 8.345156 7.050263 6.635203 8.896785 32 H 7.492240 6.660450 5.343327 4.881302 7.190266 33 H 9.018086 8.560976 7.252433 7.136992 9.345840 34 H 7.423320 7.265779 6.115207 6.335487 8.196944 26 27 28 29 30 26 H 0.000000 27 H 2.487972 0.000000 28 H 4.288990 2.457335 0.000000 29 C 9.361031 8.692561 6.562770 0.000000 30 H 9.887431 9.272821 7.104911 1.098820 0.000000 31 H 10.123799 9.491659 7.418309 1.099231 1.758985 32 H 8.524712 8.079577 6.121166 1.090975 1.768739 33 H 10.081881 8.881166 6.518076 2.189040 2.526255 34 H 8.443525 6.915577 4.556086 3.498536 4.122256 31 32 33 34 31 H 0.000000 32 H 1.769745 0.000000 33 H 2.555380 3.107427 0.000000 34 H 4.102390 3.853242 2.288206 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1947864 0.3282510 0.3261527 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8547059548 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.007104 -0.009771 -0.003949 Rot= 1.000000 0.000287 0.000304 -0.000135 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) = -796.934621009 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 0.001485681 -0.003085192 -0.001713686 2 6 -0.003318281 0.004853780 0.002785930 3 6 -0.003021246 0.004044683 0.002142089 4 1 0.003335313 -0.005590973 -0.002313183 5 6 0.001315692 0.001424725 -0.001036094 6 1 0.000080472 -0.000153671 0.000048214 7 1 -0.000008642 -0.000005711 -0.000031015 8 1 -0.000450432 0.000357949 -0.000194425 9 14 -0.001058282 -0.000767309 0.000549828 10 6 -0.000280612 0.000446280 0.000452165 11 1 -0.000031724 -0.000041276 0.000100802 12 1 0.000167038 0.000173527 0.000358572 13 1 0.000019134 0.000004149 0.000003526 14 6 0.000055136 0.000027350 -0.000089218 15 1 0.000066868 -0.000041488 0.000038911 16 1 -0.000001387 0.000071910 -0.000001901 17 1 0.000064147 -0.000033790 0.000051055 18 6 0.000040043 0.000028352 -0.000026692 19 6 0.000006707 -0.000031969 0.000049306 20 6 0.000027475 -0.000002384 -0.000004912 21 6 0.000010115 -0.000002277 -0.000011031 22 6 -0.000009328 -0.000002781 -0.000019313 23 6 -0.000001847 -0.000023418 0.000013759 24 1 0.000001775 0.000005394 0.000003931 25 1 -0.000000506 -0.000002378 0.000000269 26 1 -0.000000718 -0.000005053 -0.000002892 27 1 0.000002344 -0.000007794 0.000001048 28 1 0.000032164 0.000029507 0.000006096 29 6 0.000464431 -0.000588354 -0.000393680 30 1 0.000055272 -0.000003497 -0.000043919 31 1 -0.000059272 0.000016985 -0.000002148 32 1 0.000188829 -0.000147277 -0.000180539 33 1 0.000027652 -0.000042360 -0.000019972 34 1 0.000795989 -0.000905639 -0.000520881 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590973 RMS 0.001193615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005068296 RMS 0.000708111 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 --- 0.00108 0.00111 0.00120 0.00161 0.00215 Eigenvalues --- 0.00273 0.01106 0.01289 0.01878 0.01991 Eigenvalues --- 0.02071 0.02137 0.02143 0.02254 0.02350 Eigenvalues --- 0.02373 0.02482 0.02521 0.02878 0.02939 Eigenvalues --- 0.03283 0.03546 0.03785 0.04533 0.04690 Eigenvalues --- 0.05056 0.05107 0.05348 0.05488 0.05710 Eigenvalues --- 0.06905 0.07045 0.08417 0.09808 0.11753 Eigenvalues --- 0.12449 0.12745 0.13330 0.13600 0.14114 Eigenvalues --- 0.14684 0.14752 0.15104 0.15397 0.15511 Eigenvalues --- 0.15760 0.15971 0.15997 0.16049 0.16070 Eigenvalues --- 0.16134 0.16293 0.16364 0.16706 0.17238 Eigenvalues --- 0.17833 0.18958 0.19693 0.19801 0.20000 Eigenvalues --- 0.20231 0.21930 0.22012 0.23259 0.27074 Eigenvalues --- 0.28460 0.32382 0.33450 0.33698 0.33799 Eigenvalues --- 0.33840 0.33994 0.34054 0.34071 0.34161 Eigenvalues --- 0.34178 0.34229 0.34356 0.34540 0.34678 Eigenvalues --- 0.34773 0.34974 0.35122 0.35128 0.35144 Eigenvalues --- 0.35160 0.35178 0.38721 0.41193 0.41412 Eigenvalues --- 0.42927 0.45639 0.45759 0.46660 0.60777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.37579731D-04 EMin= 1.07899146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03997147 RMS(Int)= 0.00067548 Iteration 2 RMS(Cart)= 0.00087253 RMS(Int)= 0.00006196 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006196 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000232 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53690 0.00019 0.00000 -0.00065 -0.00065 2.53625 R2 2.84199 -0.00018 0.00000 -0.00081 -0.00081 2.84119 R3 2.06195 -0.00001 0.00000 -0.00016 -0.00016 2.06180 R4 2.86700 0.00026 0.00000 0.00151 0.00151 2.86851 R5 2.06172 0.00002 0.00000 0.00008 0.00008 2.06181 R6 2.08127 -0.00003 0.00000 0.00036 0.00036 2.08163 R7 2.91722 -0.00154 0.00000 -0.00024 -0.00024 2.91698 R8 3.64411 0.00144 0.00000 0.00147 0.00147 3.64558 R9 2.07280 0.00007 0.00000 0.00005 0.00005 2.07284 R10 2.07074 -0.00003 0.00000 0.00020 0.00020 2.07093 R11 2.06792 0.00010 0.00000 0.00045 0.00045 2.06838 R12 3.57783 0.00019 0.00000 0.00120 0.00120 3.57902 R13 3.57937 -0.00002 0.00000 -0.00013 -0.00013 3.57924 R14 3.58687 0.00007 0.00000 0.00127 0.00127 3.58814 R15 2.07271 0.00007 0.00000 0.00021 0.00021 2.07292 R16 2.06911 -0.00036 0.00000 -0.00049 -0.00049 2.06862 R17 2.07125 0.00000 0.00000 0.00002 0.00002 2.07127 R18 2.07170 -0.00002 0.00000 -0.00002 -0.00002 2.07168 R19 2.07222 0.00003 0.00000 -0.00004 -0.00004 2.07218 R20 2.07104 -0.00008 0.00000 -0.00001 -0.00001 2.07103 R21 2.66209 0.00005 0.00000 0.00001 0.00001 2.66209 R22 2.65855 0.00001 0.00000 0.00010 0.00010 2.65865 R23 2.63638 0.00000 0.00000 0.00005 0.00005 2.63643 R24 2.05771 0.00002 0.00000 0.00002 0.00002 2.05773 R25 2.63901 -0.00002 0.00000 -0.00009 -0.00009 2.63893 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R27 2.63637 0.00000 0.00000 -0.00003 -0.00003 2.63634 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63968 -0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R31 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07647 -0.00006 0.00000 0.00006 0.00006 2.07653 R33 2.07725 0.00000 0.00000 -0.00025 -0.00025 2.07699 R34 2.06164 -0.00006 0.00000 0.00019 0.00019 2.06183 A1 2.26118 -0.00013 0.00000 -0.00463 -0.00465 2.25653 A2 2.03011 0.00008 0.00000 0.00214 0.00212 2.03223 A3 1.99123 0.00004 0.00000 0.00207 0.00205 1.99328 A4 2.28394 0.00062 0.00000 -0.00248 -0.00263 2.28131 A5 2.00719 0.00010 0.00000 0.00329 0.00314 2.01032 A6 1.98762 -0.00051 0.00000 0.00203 0.00188 1.98950 A7 1.84379 0.00032 0.00000 0.00093 0.00034 1.84413 A8 2.02358 -0.00171 0.00000 -0.01663 -0.01687 2.00671 A9 1.95966 0.00220 0.00000 0.02812 0.02812 1.98778 A10 1.89578 -0.00196 0.00000 -0.02474 -0.02485 1.87093 A11 1.71585 0.00165 0.00000 0.01182 0.01175 1.72759 A12 1.99098 -0.00017 0.00000 0.00160 0.00171 1.99269 A13 1.93406 0.00037 0.00000 0.00026 0.00026 1.93431 A14 1.93154 0.00014 0.00000 0.00328 0.00329 1.93483 A15 1.96527 -0.00090 0.00000 -0.00507 -0.00507 1.96020 A16 1.88409 -0.00013 0.00000 -0.00042 -0.00042 1.88366 A17 1.87047 0.00019 0.00000 -0.00082 -0.00083 1.86964 A18 1.87503 0.00035 0.00000 0.00287 0.00287 1.87790 A19 1.98528 0.00119 0.00000 0.01801 0.01801 2.00329 A20 1.89403 -0.00035 0.00000 -0.00202 -0.00207 1.89196 A21 1.87203 -0.00046 0.00000 -0.00914 -0.00912 1.86291 A22 1.90271 -0.00032 0.00000 -0.00182 -0.00186 1.90085 A23 1.90387 -0.00039 0.00000 -0.00542 -0.00538 1.89849 A24 1.90455 0.00032 0.00000 -0.00015 -0.00018 1.90437 A25 1.92562 0.00005 0.00000 -0.00461 -0.00461 1.92102 A26 1.93266 0.00007 0.00000 0.00419 0.00419 1.93685 A27 1.96918 -0.00004 0.00000 0.00137 0.00136 1.97054 A28 1.87572 -0.00010 0.00000 -0.00133 -0.00132 1.87440 A29 1.87741 -0.00004 0.00000 -0.00040 -0.00040 1.87701 A30 1.87978 0.00005 0.00000 0.00063 0.00062 1.88040 A31 1.93550 -0.00010 0.00000 0.00026 0.00026 1.93577 A32 1.95453 0.00011 0.00000 0.00020 0.00020 1.95473 A33 1.93251 -0.00004 0.00000 -0.00054 -0.00054 1.93197 A34 1.87529 -0.00002 0.00000 0.00009 0.00009 1.87538 A35 1.88580 0.00007 0.00000 0.00072 0.00072 1.88652 A36 1.87736 -0.00001 0.00000 -0.00072 -0.00072 1.87664 A37 2.10521 0.00010 0.00000 -0.00008 -0.00008 2.10513 A38 2.13317 -0.00006 0.00000 0.00050 0.00050 2.13367 A39 2.04475 -0.00003 0.00000 -0.00042 -0.00042 2.04433 A40 2.12351 0.00002 0.00000 0.00033 0.00033 2.12384 A41 2.09194 0.00003 0.00000 0.00003 0.00003 2.09197 A42 2.06773 -0.00005 0.00000 -0.00036 -0.00036 2.06737 A43 2.09376 -0.00001 0.00000 -0.00004 -0.00004 2.09373 A44 2.09377 0.00000 0.00000 -0.00008 -0.00008 2.09368 A45 2.09565 0.00000 0.00000 0.00012 0.00012 2.09577 A46 2.08714 0.00000 0.00000 -0.00015 -0.00015 2.08698 A47 2.09768 0.00000 0.00000 0.00017 0.00017 2.09784 A48 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09836 A49 2.09521 0.00001 0.00000 0.00012 0.00012 2.09533 A50 2.09556 -0.00001 0.00000 -0.00004 -0.00004 2.09551 A51 2.09241 -0.00001 0.00000 -0.00007 -0.00007 2.09234 A52 2.12199 0.00001 0.00000 0.00016 0.00016 2.12216 A53 2.09096 0.00000 0.00000 0.00033 0.00033 2.09129 A54 2.07023 -0.00001 0.00000 -0.00049 -0.00049 2.06974 A55 1.93300 0.00002 0.00000 0.00334 0.00334 1.93634 A56 1.93164 0.00001 0.00000 -0.00201 -0.00201 1.92962 A57 1.97659 -0.00010 0.00000 -0.00206 -0.00206 1.97453 A58 1.85542 -0.00003 0.00000 -0.00006 -0.00006 1.85535 A59 1.88054 0.00016 0.00000 0.00131 0.00131 1.88185 A60 1.88158 -0.00005 0.00000 -0.00041 -0.00042 1.88116 D1 -0.08828 0.00025 0.00000 0.00176 0.00176 -0.08652 D2 -3.12104 -0.00223 0.00000 -0.03312 -0.03312 3.12902 D3 3.09557 0.00077 0.00000 0.01468 0.01468 3.11025 D4 0.06280 -0.00170 0.00000 -0.02020 -0.02020 0.04260 D5 2.20012 0.00021 0.00000 -0.01405 -0.01405 2.18607 D6 -2.02984 0.00020 0.00000 -0.01331 -0.01331 -2.04315 D7 0.08532 0.00006 0.00000 -0.01675 -0.01675 0.06857 D8 -0.98296 -0.00030 0.00000 -0.02673 -0.02673 -1.00969 D9 1.07026 -0.00031 0.00000 -0.02598 -0.02598 1.04428 D10 -3.09776 -0.00045 0.00000 -0.02943 -0.02942 -3.12719 D11 3.14159 -0.00507 0.00000 0.00000 0.00000 3.14159 D12 1.04149 -0.00178 0.00000 0.04082 0.04079 1.08229 D13 -1.29020 -0.00210 0.00000 0.02564 0.02573 -1.26447 D14 -0.10786 -0.00259 0.00000 0.03464 0.03462 -0.07325 D15 -2.20796 0.00071 0.00000 0.07545 0.07541 -2.13255 D16 1.74353 0.00038 0.00000 0.06028 0.06035 1.80388 D17 0.90334 -0.00123 0.00000 0.02198 0.02213 0.92547 D18 2.99288 -0.00106 0.00000 0.02377 0.02392 3.01680 D19 -1.19145 -0.00113 0.00000 0.02629 0.02644 -1.16501 D20 -1.16845 0.00091 0.00000 0.04988 0.04976 -1.11869 D21 0.92109 0.00108 0.00000 0.05167 0.05155 0.97264 D22 3.01995 0.00102 0.00000 0.05420 0.05407 3.07402 D23 -3.06244 0.00015 0.00000 0.04927 0.04924 -3.01320 D24 -0.97289 0.00033 0.00000 0.05106 0.05103 -0.92186 D25 1.12596 0.00026 0.00000 0.05358 0.05355 1.17951 D26 1.29135 -0.00069 0.00000 0.02539 0.02542 1.31677 D27 -0.82961 -0.00082 0.00000 0.01723 0.01724 -0.81237 D28 -2.88500 -0.00076 0.00000 0.02342 0.02342 -2.86159 D29 -3.05886 0.00117 0.00000 0.04102 0.04111 -3.01775 D30 1.10337 0.00105 0.00000 0.03287 0.03293 1.13630 D31 -0.95203 0.00110 0.00000 0.03906 0.03911 -0.91292 D32 -1.05607 -0.00024 0.00000 0.01965 0.01959 -1.03648 D33 3.10616 -0.00036 0.00000 0.01149 0.01141 3.11757 D34 1.05077 -0.00031 0.00000 0.01769 0.01759 1.06835 D35 3.05115 -0.00013 0.00000 -0.03713 -0.03714 3.01401 D36 -1.15764 -0.00018 0.00000 -0.03906 -0.03908 -1.19672 D37 0.95077 -0.00009 0.00000 -0.03430 -0.03431 0.91647 D38 -1.11591 -0.00001 0.00000 -0.02897 -0.02896 -1.14487 D39 0.95848 -0.00006 0.00000 -0.03090 -0.03089 0.92759 D40 3.06690 0.00003 0.00000 -0.02613 -0.02612 3.04077 D41 0.96227 -0.00004 0.00000 -0.03339 -0.03339 0.92889 D42 3.03667 -0.00009 0.00000 -0.03532 -0.03532 3.00135 D43 -1.13810 0.00000 0.00000 -0.03056 -0.03055 -1.16865 D44 -3.11453 0.00054 0.00000 0.00471 0.00470 -3.10984 D45 -1.01986 0.00052 0.00000 0.00514 0.00512 -1.01474 D46 1.07537 0.00055 0.00000 0.00399 0.00398 1.07935 D47 0.99780 -0.00049 0.00000 -0.01509 -0.01508 0.98273 D48 3.09247 -0.00052 0.00000 -0.01467 -0.01465 3.07782 D49 -1.09548 -0.00049 0.00000 -0.01582 -0.01580 -1.11128 D50 -1.07996 -0.00002 0.00000 -0.00738 -0.00739 -1.08735 D51 1.01471 -0.00004 0.00000 -0.00696 -0.00696 1.00775 D52 3.10994 -0.00002 0.00000 -0.00811 -0.00811 3.10183 D53 1.14976 -0.00047 0.00000 -0.00324 -0.00326 1.14650 D54 -1.98134 -0.00046 0.00000 -0.00288 -0.00289 -1.98423 D55 -2.97581 0.00046 0.00000 0.00974 0.00975 -2.96606 D56 0.17628 0.00047 0.00000 0.01010 0.01012 0.18639 D57 -0.89877 0.00003 0.00000 0.00426 0.00426 -0.89451 D58 2.25332 0.00004 0.00000 0.00462 0.00462 2.25794 D59 -3.13098 0.00001 0.00000 0.00025 0.00025 -3.13073 D60 0.01458 0.00002 0.00000 0.00025 0.00025 0.01483 D61 0.00064 0.00000 0.00000 -0.00009 -0.00009 0.00054 D62 -3.13699 0.00001 0.00000 -0.00009 -0.00009 -3.13708 D63 3.13138 -0.00001 0.00000 -0.00041 -0.00041 3.13097 D64 -0.01259 -0.00001 0.00000 -0.00006 -0.00006 -0.01264 D65 -0.00007 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D66 3.13915 0.00000 0.00000 0.00029 0.00029 3.13945 D67 -0.00069 0.00000 0.00000 0.00021 0.00021 -0.00048 D68 -3.13971 0.00000 0.00000 0.00012 0.00012 -3.13959 D69 3.13699 -0.00001 0.00000 0.00020 0.00020 3.13720 D70 -0.00203 0.00000 0.00000 0.00011 0.00011 -0.00191 D71 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D72 -3.14019 0.00000 0.00000 -0.00021 -0.00021 -3.14040 D73 3.13917 0.00000 0.00000 -0.00008 -0.00008 3.13909 D74 -0.00117 0.00000 0.00000 -0.00012 -0.00012 -0.00130 D75 0.00041 0.00000 0.00000 0.00002 0.00002 0.00042 D76 -3.14029 0.00000 0.00000 -0.00013 -0.00013 -3.14042 D77 3.14075 0.00000 0.00000 0.00006 0.00006 3.14081 D78 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D79 -0.00045 0.00000 0.00000 0.00010 0.00010 -0.00035 D80 -3.13970 0.00000 0.00000 -0.00025 -0.00025 -3.13995 D81 3.14024 0.00000 0.00000 0.00025 0.00025 3.14049 D82 0.00100 0.00000 0.00000 -0.00010 -0.00010 0.00089 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.158675 0.001800 NO RMS Displacement 0.040041 0.001200 NO Predicted change in Energy=-2.306360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180317 0.313314 -0.053446 2 6 0 1.364003 0.792758 0.359249 3 6 0 2.107693 0.601093 1.668586 4 1 0 3.040315 1.178619 1.568142 5 6 0 2.505341 -0.856463 1.984972 6 1 0 3.059080 -1.300023 1.148419 7 1 0 3.143998 -0.902392 2.874344 8 1 0 1.634933 -1.493956 2.169377 9 14 0 1.326092 1.547524 3.156881 10 6 0 -0.252267 0.766352 3.853694 11 1 0 -0.556785 1.286618 4.770139 12 1 0 -1.078428 0.849346 3.140349 13 1 0 -0.129923 -0.294408 4.101057 14 6 0 0.942477 3.318148 2.604464 15 1 0 0.524768 3.904221 3.431433 16 1 0 1.838842 3.841288 2.250527 17 1 0 0.214696 3.319101 1.785059 18 6 0 2.640683 1.594502 4.526163 19 6 0 3.838606 2.313601 4.346248 20 6 0 4.824983 2.352718 5.332119 21 6 0 4.636810 1.667918 6.534509 22 6 0 3.459608 0.948012 6.739980 23 6 0 2.477864 0.914256 5.746866 24 1 0 1.568776 0.346957 5.932845 25 1 0 3.304330 0.412793 7.673659 26 1 0 5.402375 1.696700 7.305743 27 1 0 5.738334 2.918281 5.164255 28 1 0 4.009131 2.859854 3.419835 29 6 0 -0.743785 -0.657147 0.628262 30 1 0 -1.752618 -0.233606 0.729957 31 1 0 -0.852317 -1.572401 0.029475 32 1 0 -0.401972 -0.948126 1.622715 33 1 0 -0.152244 0.627211 -1.044039 34 1 0 1.850869 1.483982 -0.330378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342124 0.000000 3 C 2.600575 1.517950 0.000000 4 H 3.399690 2.102459 1.101549 0.000000 5 C 3.305943 2.581774 1.543598 2.145112 0.000000 6 H 3.512066 2.806387 2.188596 2.513999 1.096902 7 H 4.339735 3.516763 2.188207 2.459171 1.095890 8 H 3.212954 2.928998 2.205340 3.078838 1.094538 9 Si 3.625228 2.897905 1.929159 2.366166 2.922867 10 C 3.957034 3.850217 3.220469 4.029244 3.705408 11 H 4.975703 4.836246 4.145965 4.817010 4.661177 12 H 3.474492 3.701781 3.518392 4.420893 4.133772 13 H 4.210163 4.173113 3.424290 4.316929 3.426125 14 C 4.083430 3.405329 3.100964 3.170563 4.500410 15 H 5.015740 4.452396 4.064964 4.150751 5.355280 16 H 4.528311 3.618831 3.302998 2.999832 4.752221 17 H 3.523641 3.120296 3.314298 3.551456 4.766797 18 C 5.354219 4.431238 3.071919 3.013727 3.533157 19 C 6.061480 4.932827 3.619201 3.105371 4.171633 20 C 7.398406 6.256301 4.886035 4.327941 5.184880 21 C 8.068236 7.043508 5.586748 5.239562 5.622628 22 C 7.570154 6.717841 5.259949 5.193928 5.174636 23 C 6.267653 5.502896 4.107002 4.224686 4.157890 24 H 6.145293 5.595144 4.305685 4.680568 4.232147 25 H 8.335317 7.576928 6.126035 6.159020 5.883073 26 H 9.129146 8.085749 6.620636 6.226379 6.574348 27 H 8.056166 6.836717 5.547127 4.820556 5.899897 28 H 5.762669 4.542771 3.432832 2.682148 4.258077 29 C 1.503491 2.572424 3.285783 4.309620 3.526643 30 H 2.156173 3.302147 4.059526 5.066473 4.482547 31 H 2.151541 3.258037 4.021495 5.008811 3.951000 32 H 2.177110 2.783108 2.949678 4.046648 2.931228 33 H 1.091056 2.072590 3.530769 4.161727 4.294060 34 H 2.058616 1.091061 2.200297 2.261063 3.356615 6 7 8 9 10 6 H 0.000000 7 H 1.773172 0.000000 8 H 1.762997 1.767542 0.000000 9 Si 3.891746 3.063772 3.212654 0.000000 10 C 4.749046 3.908766 3.392262 1.893937 0.000000 11 H 5.734287 4.699107 4.393084 2.493172 1.096942 12 H 5.070161 4.579107 3.714320 2.503886 1.094665 13 H 4.460837 3.548666 2.878371 2.530645 1.096070 14 C 5.284655 4.767860 4.881100 1.894052 3.082150 15 H 6.222463 5.502203 5.653810 2.504300 3.260109 16 H 5.397842 4.959343 5.339756 2.519076 4.049459 17 H 5.461881 5.252462 5.032921 2.501116 3.318710 18 C 4.467940 3.035838 4.013047 1.898760 3.083376 19 C 4.887950 3.604385 4.908404 2.883434 4.401344 20 C 5.827888 4.411588 5.914073 4.197885 5.520940 21 C 6.348848 4.715060 6.169529 4.731143 5.648245 22 C 6.039837 4.297295 5.493911 4.213063 4.705493 23 C 5.136785 3.463427 4.394138 2.904416 3.325597 24 H 5.274872 3.660140 4.190111 3.034178 2.795525 25 H 6.750751 4.978839 6.059678 5.059874 5.231302 26 H 7.237680 5.611848 7.124336 5.818195 6.690080 27 H 6.410884 5.154786 6.728673 5.037500 6.498898 28 H 4.833891 3.898783 5.114305 2.998341 4.767651 29 C 3.891739 4.496653 2.955264 3.941939 3.559684 30 H 4.946190 5.387256 3.890490 4.305908 3.606758 31 H 4.077407 4.951033 3.282034 4.925451 4.522662 32 H 3.511078 3.760661 2.178474 3.401197 2.817643 33 H 4.339782 5.344027 4.244925 4.547547 4.900730 34 H 3.375989 4.199667 3.894036 3.527095 4.737577 11 12 13 14 15 11 H 0.000000 12 H 1.766221 0.000000 13 H 1.769047 1.769405 0.000000 14 C 3.326417 3.235152 4.054675 0.000000 15 H 3.132688 3.462258 4.301802 1.096285 0.000000 16 H 4.314373 4.272466 4.940089 1.096548 1.767849 17 H 3.692814 3.099786 4.305817 1.095942 1.774558 18 C 3.221509 4.038257 3.380082 3.089949 3.318181 19 C 4.533634 5.270243 4.755108 3.525690 3.787938 20 C 5.515055 6.474122 5.750990 4.842109 4.950921 21 C 5.498347 6.697337 5.700364 5.640621 5.615961 22 C 4.486239 5.793173 4.625177 5.390360 5.319674 23 C 3.209634 4.409689 3.312116 4.243914 4.256255 24 H 2.598627 3.880479 2.579220 4.505369 4.472263 25 H 4.909400 6.320605 5.005768 6.302077 6.157314 26 H 6.489148 7.750440 6.696331 6.679956 6.608666 27 H 6.515073 7.405737 6.774083 5.450933 5.581757 28 H 5.014577 5.477545 5.248352 3.206123 3.637529 29 C 4.579120 2.948235 3.545238 4.748876 5.502098 30 H 4.479305 2.727142 3.741811 4.836555 5.441147 31 H 5.543936 3.948863 4.328152 5.811137 6.592653 32 H 3.863202 2.447796 2.577505 4.579570 5.260758 33 H 5.865419 4.291417 5.227035 4.663811 5.588112 34 H 5.643672 4.585792 5.169509 3.578077 4.665546 16 17 18 19 20 16 H 0.000000 17 H 1.768386 0.000000 18 C 3.296895 4.046394 0.000000 19 C 3.274894 4.550103 1.408720 0.000000 20 C 4.541926 5.896633 2.448597 1.395139 0.000000 21 C 5.559197 6.696176 2.832555 2.417131 1.396460 22 C 5.581498 6.379871 2.447361 2.781802 2.412368 23 C 4.604374 5.157628 1.406898 2.402398 2.783910 24 H 5.083577 5.279328 2.164280 3.396631 3.871283 25 H 6.581231 7.257277 3.426893 3.869132 3.399780 26 H 6.546238 7.747396 3.919624 3.403608 2.158455 27 H 4.954573 6.487696 3.428556 2.154934 1.087313 28 H 2.653422 4.157058 2.167424 1.088904 2.140008 29 C 5.434853 4.250579 5.631890 6.606593 7.886492 30 H 5.640521 4.195867 6.087220 7.129349 8.434087 31 H 6.440764 5.305411 6.515407 7.465943 8.703811 32 H 5.324836 4.314610 4.914541 6.003248 7.209460 33 H 5.014866 3.922336 6.305810 6.915634 8.270766 34 H 3.495440 3.243424 4.921586 5.148805 6.454761 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418560 1.396866 0.000000 24 H 3.394078 2.141957 1.087592 0.000000 25 H 2.156039 1.087349 2.155700 2.459048 0.000000 26 H 1.087069 2.157536 3.405155 4.289887 2.487081 27 H 2.157397 3.399626 3.871203 4.958594 4.301041 28 H 3.393507 3.870462 3.397823 4.311056 4.957809 29 C 8.321087 7.589344 6.248875 5.873225 8.195708 30 H 8.839310 8.042630 6.662128 6.199900 8.614265 31 H 9.107450 8.365169 7.068389 6.662987 8.924811 32 H 7.507245 6.685322 5.363818 4.913075 7.225143 33 H 9.025104 8.587161 7.288090 7.191478 9.380412 34 H 7.410936 7.270850 6.136009 6.371841 8.205157 26 27 28 29 30 26 H 0.000000 27 H 2.488192 0.000000 28 H 4.288862 2.456942 0.000000 29 C 9.375747 8.681981 6.538530 0.000000 30 H 9.907622 9.258065 7.071258 1.098851 0.000000 31 H 10.136679 9.485192 7.400884 1.099097 1.758861 32 H 8.542971 8.074340 6.098210 1.091074 1.769690 33 H 10.085458 8.859505 6.498300 2.189997 2.539540 34 H 8.424297 6.881903 4.540397 3.497950 4.130320 31 32 33 34 31 H 0.000000 32 H 1.769448 0.000000 33 H 2.545747 3.107351 0.000000 34 H 4.096119 3.847728 2.292560 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1905896 0.3280216 0.3256417 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.1512274396 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.003198 -0.000808 0.001253 Rot= 0.999999 -0.000513 -0.000386 -0.000965 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) = -796.934844484 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 0.001951394 -0.003365435 -0.001563357 2 6 -0.002678422 0.004749031 0.002164840 3 6 -0.001024216 0.002006395 0.000931611 4 1 0.001820087 -0.003273732 -0.001562799 5 6 0.000029555 0.000099750 -0.000091631 6 1 0.000001920 -0.000028583 0.000025799 7 1 0.000004798 -0.000038545 -0.000000060 8 1 -0.000080763 -0.000014682 0.000093884 9 14 -0.000092645 0.000054960 -0.000033680 10 6 0.000033801 -0.000056039 0.000003375 11 1 0.000001902 -0.000029090 0.000008488 12 1 -0.000051940 -0.000023122 -0.000030444 13 1 0.000013472 -0.000021350 -0.000037889 14 6 -0.000006067 0.000020127 -0.000021232 15 1 -0.000000034 -0.000002089 0.000009084 16 1 0.000002713 -0.000014269 -0.000002265 17 1 0.000009981 0.000014635 0.000017464 18 6 0.000032456 -0.000022777 0.000016638 19 6 0.000017008 -0.000002028 0.000001949 20 6 -0.000013105 -0.000004087 -0.000023992 21 6 -0.000012486 -0.000013817 0.000011053 22 6 0.000021526 -0.000013710 0.000006060 23 6 -0.000001975 -0.000003244 -0.000005744 24 1 -0.000000809 0.000007646 -0.000012531 25 1 -0.000000431 -0.000003504 -0.000002395 26 1 0.000003957 -0.000000276 -0.000001482 27 1 0.000006414 -0.000005364 0.000006598 28 1 -0.000004581 -0.000003096 0.000000949 29 6 -0.000039598 0.000043311 0.000051185 30 1 0.000001222 0.000013538 0.000009088 31 1 -0.000013399 0.000007483 0.000006624 32 1 0.000003972 -0.000003640 0.000071795 33 1 0.000001244 0.000001667 -0.000024223 34 1 0.000063050 -0.000076067 -0.000022763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749031 RMS 0.000854617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086986 RMS 0.000376906 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= -2.23D-04 DEPred=-2.31D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 9.9154D-01 7.0553D-01 Trust test= 9.69D-01 RLast= 2.35D-01 DXMaxT set to 7.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00113 0.00121 0.00160 0.00216 Eigenvalues --- 0.00277 0.01058 0.01288 0.01851 0.01991 Eigenvalues --- 0.02071 0.02137 0.02143 0.02254 0.02351 Eigenvalues --- 0.02373 0.02481 0.02526 0.02864 0.02932 Eigenvalues --- 0.03289 0.03534 0.03806 0.04532 0.04685 Eigenvalues --- 0.05053 0.05118 0.05346 0.05480 0.05741 Eigenvalues --- 0.06893 0.07063 0.08449 0.09908 0.11750 Eigenvalues --- 0.12464 0.12738 0.13350 0.13603 0.14120 Eigenvalues --- 0.14721 0.14775 0.15105 0.15394 0.15503 Eigenvalues --- 0.15765 0.15974 0.15998 0.16050 0.16074 Eigenvalues --- 0.16139 0.16294 0.16367 0.16716 0.17233 Eigenvalues --- 0.17826 0.18958 0.19746 0.19962 0.20021 Eigenvalues --- 0.20289 0.21932 0.22012 0.23259 0.27104 Eigenvalues --- 0.28428 0.32391 0.33456 0.33696 0.33800 Eigenvalues --- 0.33841 0.33998 0.34054 0.34072 0.34164 Eigenvalues --- 0.34186 0.34228 0.34358 0.34540 0.34677 Eigenvalues --- 0.34773 0.34974 0.35122 0.35128 0.35144 Eigenvalues --- 0.35160 0.35178 0.38794 0.41196 0.41413 Eigenvalues --- 0.42934 0.45639 0.45759 0.46660 0.60807 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.14953558D-05 EMin= 1.09262597D-03 Quartic linear search produced a step of 0.02127. Iteration 1 RMS(Cart)= 0.01161470 RMS(Int)= 0.00003816 Iteration 2 RMS(Cart)= 0.00006201 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53625 -0.00006 -0.00001 0.00001 -0.00001 2.53624 R2 2.84119 0.00005 -0.00002 0.00002 0.00001 2.84119 R3 2.06180 0.00002 0.00000 0.00005 0.00005 2.06184 R4 2.86851 -0.00009 0.00003 -0.00014 -0.00011 2.86840 R5 2.06181 -0.00001 0.00000 0.00003 0.00003 2.06183 R6 2.08163 -0.00003 0.00001 -0.00034 -0.00034 2.08129 R7 2.91698 -0.00002 -0.00001 0.00045 0.00044 2.91742 R8 3.64558 -0.00009 0.00003 0.00000 0.00003 3.64561 R9 2.07284 -0.00001 0.00000 -0.00009 -0.00009 2.07275 R10 2.07093 0.00001 0.00000 0.00007 0.00007 2.07101 R11 2.06838 0.00009 0.00001 0.00031 0.00032 2.06869 R12 3.57902 0.00004 0.00003 0.00025 0.00028 3.57930 R13 3.57924 0.00001 0.00000 -0.00030 -0.00030 3.57894 R14 3.58814 0.00002 0.00003 0.00026 0.00028 3.58842 R15 2.07292 -0.00001 0.00000 0.00002 0.00002 2.07294 R16 2.06862 0.00006 -0.00001 0.00002 0.00001 2.06863 R17 2.07127 0.00002 0.00000 0.00004 0.00004 2.07131 R18 2.07168 0.00001 0.00000 0.00008 0.00008 2.07176 R19 2.07218 -0.00001 0.00000 -0.00008 -0.00008 2.07210 R20 2.07103 -0.00002 0.00000 -0.00005 -0.00006 2.07098 R21 2.66209 -0.00001 0.00000 -0.00017 -0.00017 2.66192 R22 2.65865 -0.00001 0.00000 0.00014 0.00014 2.65879 R23 2.63643 -0.00001 0.00000 0.00008 0.00008 2.63651 R24 2.05773 0.00000 0.00000 -0.00002 -0.00002 2.05771 R25 2.63893 0.00002 0.00000 -0.00007 -0.00007 2.63885 R26 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63634 -0.00001 0.00000 0.00009 0.00009 2.63643 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63969 0.00000 0.00000 -0.00011 -0.00011 2.63959 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05525 -0.00001 0.00000 0.00000 0.00000 2.05525 R32 2.07653 0.00000 0.00000 0.00007 0.00007 2.07659 R33 2.07699 0.00000 -0.00001 0.00002 0.00002 2.07701 R34 2.06183 0.00007 0.00000 0.00011 0.00011 2.06194 A1 2.25653 -0.00014 -0.00010 -0.00007 -0.00017 2.25635 A2 2.03223 0.00006 0.00005 0.00026 0.00030 2.03253 A3 1.99328 0.00008 0.00004 -0.00008 -0.00003 1.99324 A4 2.28131 -0.00026 -0.00006 -0.00094 -0.00100 2.28031 A5 2.01032 0.00024 0.00007 0.00036 0.00042 2.01074 A6 1.98950 0.00010 0.00004 0.00084 0.00088 1.99038 A7 1.84413 0.00001 0.00001 0.00039 0.00038 1.84451 A8 2.00671 -0.00024 -0.00036 -0.00134 -0.00171 2.00500 A9 1.98778 0.00040 0.00060 0.00089 0.00148 1.98927 A10 1.87093 -0.00109 -0.00053 -0.00072 -0.00124 1.86968 A11 1.72759 0.00129 0.00025 0.00374 0.00399 1.73158 A12 1.99269 -0.00026 0.00004 -0.00203 -0.00199 1.99070 A13 1.93431 0.00006 0.00001 0.00046 0.00047 1.93478 A14 1.93483 0.00004 0.00007 0.00022 0.00029 1.93512 A15 1.96020 -0.00005 -0.00011 -0.00033 -0.00044 1.95976 A16 1.88366 -0.00004 -0.00001 -0.00043 -0.00044 1.88322 A17 1.86964 0.00002 -0.00002 0.00040 0.00038 1.87002 A18 1.87790 -0.00003 0.00006 -0.00034 -0.00028 1.87762 A19 2.00329 -0.00020 0.00038 -0.00219 -0.00181 2.00147 A20 1.89196 0.00010 -0.00004 0.00170 0.00166 1.89362 A21 1.86291 0.00003 -0.00019 -0.00089 -0.00109 1.86183 A22 1.90085 0.00008 -0.00004 0.00142 0.00138 1.90223 A23 1.89849 0.00004 -0.00011 -0.00090 -0.00102 1.89747 A24 1.90437 -0.00004 0.00000 0.00095 0.00095 1.90532 A25 1.92102 0.00004 -0.00010 0.00045 0.00036 1.92137 A26 1.93685 0.00004 0.00009 0.00127 0.00135 1.93820 A27 1.97054 -0.00006 0.00003 -0.00120 -0.00117 1.96937 A28 1.87440 -0.00001 -0.00003 -0.00005 -0.00008 1.87432 A29 1.87701 0.00001 -0.00001 -0.00033 -0.00034 1.87667 A30 1.88040 -0.00001 0.00001 -0.00016 -0.00014 1.88026 A31 1.93577 -0.00001 0.00001 0.00014 0.00014 1.93591 A32 1.95473 -0.00002 0.00000 0.00013 0.00013 1.95486 A33 1.93197 0.00002 -0.00001 -0.00044 -0.00045 1.93152 A34 1.87538 0.00001 0.00000 0.00012 0.00012 1.87550 A35 1.88652 -0.00001 0.00002 0.00002 0.00003 1.88655 A36 1.87664 0.00000 -0.00002 0.00005 0.00004 1.87667 A37 2.10513 0.00003 0.00000 0.00036 0.00036 2.10549 A38 2.13367 -0.00004 0.00001 -0.00037 -0.00036 2.13331 A39 2.04433 0.00001 -0.00001 0.00000 -0.00001 2.04432 A40 2.12384 -0.00001 0.00001 -0.00007 -0.00006 2.12378 A41 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09196 A42 2.06737 0.00001 -0.00001 0.00008 0.00007 2.06744 A43 2.09373 0.00001 0.00000 0.00008 0.00008 2.09381 A44 2.09368 0.00001 0.00000 -0.00006 -0.00006 2.09362 A45 2.09577 -0.00001 0.00000 -0.00003 -0.00002 2.09575 A46 2.08698 0.00000 0.00000 0.00000 -0.00001 2.08698 A47 2.09784 0.00000 0.00000 0.00005 0.00005 2.09789 A48 2.09836 0.00000 0.00000 -0.00004 -0.00004 2.09832 A49 2.09533 -0.00001 0.00000 -0.00009 -0.00009 2.09524 A50 2.09551 0.00001 0.00000 0.00001 0.00001 2.09552 A51 2.09234 0.00000 0.00000 0.00008 0.00008 2.09242 A52 2.12216 0.00001 0.00000 0.00008 0.00009 2.12224 A53 2.09129 -0.00002 0.00001 -0.00010 -0.00009 2.09120 A54 2.06974 0.00001 -0.00001 0.00002 0.00001 2.06974 A55 1.93634 -0.00002 0.00007 0.00000 0.00007 1.93641 A56 1.92962 0.00002 -0.00004 -0.00014 -0.00018 1.92944 A57 1.97453 0.00001 -0.00004 0.00049 0.00045 1.97498 A58 1.85535 0.00000 0.00000 -0.00012 -0.00012 1.85523 A59 1.88185 -0.00001 0.00003 -0.00025 -0.00022 1.88162 A60 1.88116 0.00000 -0.00001 -0.00002 -0.00003 1.88113 D1 -0.08652 0.00090 0.00004 0.00500 0.00504 -0.08148 D2 3.12902 -0.00070 -0.00070 0.00023 -0.00047 3.12855 D3 3.11025 0.00085 0.00031 0.00241 0.00273 3.11297 D4 0.04260 -0.00075 -0.00043 -0.00235 -0.00278 0.03982 D5 2.18607 -0.00003 -0.00030 -0.01098 -0.01128 2.17478 D6 -2.04315 -0.00003 -0.00028 -0.01122 -0.01150 -2.05465 D7 0.06857 -0.00001 -0.00036 -0.01101 -0.01136 0.05721 D8 -1.00969 0.00002 -0.00057 -0.00843 -0.00900 -1.01869 D9 1.04428 0.00002 -0.00055 -0.00867 -0.00922 1.03506 D10 -3.12719 0.00004 -0.00063 -0.00846 -0.00908 -3.13627 D11 3.14159 -0.00309 0.00000 0.00000 0.00000 3.14159 D12 1.08229 -0.00161 0.00087 0.00139 0.00225 1.08454 D13 -1.26447 -0.00138 0.00055 0.00500 0.00555 -1.25892 D14 -0.07325 -0.00149 0.00074 0.00471 0.00544 -0.06780 D15 -2.13255 -0.00001 0.00160 0.00609 0.00770 -2.12485 D16 1.80388 0.00021 0.00128 0.00971 0.01099 1.81487 D17 0.92547 -0.00033 0.00047 -0.00194 -0.00147 0.92400 D18 3.01680 -0.00031 0.00051 -0.00204 -0.00153 3.01528 D19 -1.16501 -0.00036 0.00056 -0.00255 -0.00198 -1.16699 D20 -1.11869 0.00054 0.00106 -0.00115 -0.00009 -1.11879 D21 0.97264 0.00056 0.00110 -0.00124 -0.00015 0.97249 D22 3.07402 0.00051 0.00115 -0.00175 -0.00061 3.07341 D23 -3.01320 -0.00025 0.00105 -0.00424 -0.00319 -3.01638 D24 -0.92186 -0.00024 0.00109 -0.00433 -0.00324 -0.92511 D25 1.17951 -0.00028 0.00114 -0.00484 -0.00370 1.17581 D26 1.31677 -0.00032 0.00054 0.00687 0.00741 1.32418 D27 -0.81237 -0.00036 0.00037 0.00524 0.00561 -0.80676 D28 -2.86159 -0.00037 0.00050 0.00373 0.00423 -2.85736 D29 -3.01775 0.00053 0.00087 0.00964 0.01051 -3.00723 D30 1.13630 0.00049 0.00070 0.00801 0.00872 1.14501 D31 -0.91292 0.00048 0.00083 0.00650 0.00733 -0.90559 D32 -1.03648 -0.00010 0.00042 0.01015 0.01056 -1.02591 D33 3.11757 -0.00015 0.00024 0.00852 0.00876 3.12634 D34 1.06835 -0.00016 0.00037 0.00701 0.00738 1.07574 D35 3.01401 -0.00006 -0.00079 -0.01242 -0.01321 3.00080 D36 -1.19672 -0.00003 -0.00083 -0.01139 -0.01222 -1.20894 D37 0.91647 -0.00006 -0.00073 -0.01152 -0.01225 0.90422 D38 -1.14487 -0.00001 -0.00062 -0.01065 -0.01126 -1.15613 D39 0.92759 0.00003 -0.00066 -0.00962 -0.01028 0.91731 D40 3.04077 0.00000 -0.00056 -0.00975 -0.01030 3.03047 D41 0.92889 0.00001 -0.00071 -0.00920 -0.00991 0.91898 D42 3.00135 0.00004 -0.00075 -0.00818 -0.00893 2.99242 D43 -1.16865 0.00001 -0.00065 -0.00830 -0.00895 -1.17761 D44 -3.10984 -0.00006 0.00010 -0.00185 -0.00175 -3.11159 D45 -1.01474 -0.00006 0.00011 -0.00152 -0.00141 -1.01615 D46 1.07935 -0.00006 0.00008 -0.00167 -0.00159 1.07776 D47 0.98273 0.00007 -0.00032 -0.00118 -0.00150 0.98123 D48 3.07782 0.00007 -0.00031 -0.00085 -0.00116 3.07666 D49 -1.11128 0.00007 -0.00034 -0.00100 -0.00133 -1.11261 D50 -1.08735 0.00000 -0.00016 -0.00147 -0.00163 -1.08898 D51 1.00775 0.00000 -0.00015 -0.00114 -0.00128 1.00646 D52 3.10183 0.00000 -0.00017 -0.00129 -0.00146 3.10037 D53 1.14650 0.00011 -0.00007 0.00938 0.00931 1.15581 D54 -1.98423 0.00012 -0.00006 0.01075 0.01069 -1.97355 D55 -2.96606 -0.00009 0.00021 0.00563 0.00584 -2.96021 D56 0.18639 -0.00009 0.00022 0.00700 0.00722 0.19361 D57 -0.89451 0.00000 0.00009 0.00737 0.00746 -0.88705 D58 2.25794 0.00000 0.00010 0.00874 0.00884 2.26678 D59 -3.13073 0.00000 0.00001 0.00119 0.00120 -3.12954 D60 0.01483 0.00000 0.00001 0.00145 0.00146 0.01629 D61 0.00054 0.00000 0.00000 -0.00012 -0.00012 0.00042 D62 -3.13708 0.00000 0.00000 0.00014 0.00014 -3.13694 D63 3.13097 0.00000 -0.00001 -0.00151 -0.00152 3.12945 D64 -0.01264 0.00000 0.00000 -0.00152 -0.00152 -0.01417 D65 -0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00031 D66 3.13945 0.00000 0.00001 -0.00020 -0.00019 3.13925 D67 -0.00048 0.00000 0.00000 0.00020 0.00020 -0.00028 D68 -3.13959 0.00000 0.00000 0.00035 0.00035 -3.13923 D69 3.13720 0.00000 0.00000 -0.00006 -0.00005 3.13714 D70 -0.00191 0.00000 0.00000 0.00009 0.00010 -0.00182 D71 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D72 -3.14040 0.00000 0.00000 0.00003 0.00002 -3.14038 D73 3.13909 0.00000 0.00000 -0.00013 -0.00014 3.13895 D74 -0.00130 0.00000 0.00000 -0.00013 -0.00013 -0.00143 D75 0.00042 -0.00001 0.00000 -0.00031 -0.00031 0.00011 D76 -3.14042 0.00000 0.00000 -0.00010 -0.00010 -3.14051 D77 3.14081 -0.00001 0.00000 -0.00032 -0.00032 3.14049 D78 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00013 D79 -0.00035 0.00001 0.00000 0.00040 0.00041 0.00005 D80 -3.13995 0.00000 -0.00001 0.00042 0.00041 -3.13954 D81 3.14049 0.00000 0.00001 0.00018 0.00019 3.14068 D82 0.00089 0.00000 0.00000 0.00020 0.00020 0.00109 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.053883 0.001800 NO RMS Displacement 0.011620 0.001200 NO Predicted change in Energy=-5.828333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187271 0.314714 -0.056137 2 6 0 1.372899 0.788333 0.357693 3 6 0 2.110469 0.597048 1.670473 4 1 0 3.047381 1.167489 1.571422 5 6 0 2.498578 -0.862488 1.990694 6 1 0 3.051547 -1.311481 1.156599 7 1 0 3.134981 -0.910845 2.881601 8 1 0 1.623488 -1.493918 2.174800 9 14 0 1.326464 1.546325 3.155708 10 6 0 -0.248891 0.759939 3.853858 11 1 0 -0.548933 1.272421 4.776162 12 1 0 -1.079181 0.847641 3.145883 13 1 0 -0.124294 -0.302635 4.092247 14 6 0 0.938614 3.315104 2.600892 15 1 0 0.517889 3.900969 3.426537 16 1 0 1.833836 3.840456 2.247470 17 1 0 0.211990 3.312607 1.780503 18 6 0 2.640941 1.596574 4.525192 19 6 0 3.833746 2.324833 4.348874 20 6 0 4.820249 2.365103 5.334635 21 6 0 4.637441 1.672082 6.533091 22 6 0 3.465377 0.942725 6.734879 23 6 0 2.483396 0.908197 5.742107 24 1 0 1.578195 0.333797 5.925233 25 1 0 3.314311 0.400963 7.665470 26 1 0 5.403103 1.701759 7.304192 27 1 0 5.729484 2.938129 5.169740 28 1 0 3.999993 2.877651 3.425597 29 6 0 -0.747621 -0.642030 0.630240 30 1 0 -1.750574 -0.205092 0.733790 31 1 0 -0.869873 -1.556922 0.033530 32 1 0 -0.407257 -0.935670 1.624473 33 1 0 -0.139507 0.623877 -1.050165 34 1 0 1.869073 1.468989 -0.335823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342119 0.000000 3 C 2.599921 1.517891 0.000000 4 H 3.399471 2.102567 1.101371 0.000000 5 C 3.304159 2.580515 1.543831 2.144243 0.000000 6 H 3.509889 2.804520 2.189104 2.513442 1.096852 7 H 4.338351 3.515999 2.188651 2.458396 1.095929 8 H 3.211067 2.928027 2.205365 3.078088 1.094706 9 Si 3.623614 2.899240 1.929174 2.369606 2.921213 10 C 3.959360 3.854112 3.218740 4.030015 3.694893 11 H 4.980996 4.842587 4.144135 4.818178 4.648009 12 H 3.484372 3.713517 3.523279 4.428288 4.130298 13 H 4.205625 4.168775 3.415931 4.309912 3.407259 14 C 4.077581 3.406628 3.102701 3.181031 4.500901 15 H 5.009945 4.453913 4.066444 4.160732 5.354932 16 H 4.522018 3.619279 3.305927 3.012389 4.756627 17 H 3.515853 3.121547 3.315206 3.561557 4.764880 18 C 5.352778 4.430488 3.070809 3.012318 3.534251 19 C 6.061476 4.934179 3.623362 3.109992 4.183623 20 C 7.397906 6.256227 4.888252 4.328869 5.195136 21 C 8.066250 7.040865 5.584472 5.234602 5.624246 22 C 7.566920 6.713479 5.253901 5.185222 5.167280 23 C 6.264507 5.499044 4.100499 4.216625 4.148331 24 H 6.140995 5.589834 4.295997 4.670034 4.214119 25 H 8.331209 7.571178 6.117816 6.147864 5.870674 26 H 9.127061 8.082743 6.618203 6.220894 6.576084 27 H 8.056564 6.837927 5.551828 4.824596 5.915215 28 H 5.764371 4.547407 3.442661 2.696310 4.278064 29 C 1.503495 2.572319 3.284216 4.308390 3.526648 30 H 2.156253 3.299155 4.053204 5.060235 4.479651 31 H 2.151421 3.261185 4.025122 5.013223 3.957170 32 H 2.177470 2.783141 2.947930 4.044826 2.929736 33 H 1.091080 2.072795 3.530579 4.162269 4.291340 34 H 2.058891 1.091075 2.200858 2.262055 3.353318 6 7 8 9 10 6 H 0.000000 7 H 1.772879 0.000000 8 H 1.763340 1.767527 0.000000 9 Si 3.890939 3.063258 3.208346 0.000000 10 C 4.739080 3.897100 3.377117 1.894085 0.000000 11 H 5.721996 4.682652 4.374829 2.493594 1.096953 12 H 5.067739 4.573978 3.705445 2.505071 1.094670 13 H 4.440920 3.529653 2.854909 2.529912 1.096092 14 C 5.287321 4.770898 4.876198 1.893892 3.083660 15 H 6.224281 5.504514 5.647478 2.504294 3.261383 16 H 5.405116 4.966886 5.339015 2.519000 4.050657 17 H 5.462100 5.252983 5.024986 2.500598 3.320741 18 C 4.469094 3.038522 4.013813 1.898910 3.082495 19 C 4.901554 3.620880 4.918811 2.883780 4.400212 20 C 5.839654 4.425985 5.924178 4.198173 5.519550 21 C 6.350068 4.718292 6.172696 4.731290 5.646816 22 C 6.030747 4.288664 5.488544 4.213045 4.704198 23 C 5.126076 3.451952 4.385805 2.904335 3.324584 24 H 5.255242 3.638188 4.172330 3.033787 2.794715 25 H 6.735496 4.963709 6.049539 5.059777 5.230073 26 H 7.238945 5.615104 7.128009 5.818339 6.688562 27 H 6.429294 5.175096 6.743286 5.037860 6.497463 28 H 4.857646 3.923886 5.130584 2.998838 4.766669 29 C 3.893443 4.496163 2.955256 3.933028 3.550487 30 H 4.946032 5.383291 3.888686 4.289675 3.594602 31 H 4.086448 4.956589 3.287226 4.919556 4.510917 32 H 3.510480 3.758781 2.176793 3.392753 2.805411 33 H 4.335694 5.341949 4.241887 4.548554 4.907129 34 H 3.369952 4.197373 3.891318 3.534288 4.747836 11 12 13 14 15 11 H 0.000000 12 H 1.766185 0.000000 13 H 1.768858 1.769336 0.000000 14 C 3.334239 3.233710 4.054867 0.000000 15 H 3.141475 3.457197 4.304167 1.096328 0.000000 16 H 4.320495 4.271973 4.939907 1.096506 1.767929 17 H 3.703422 3.099587 4.304326 1.095913 1.774590 18 C 3.216109 4.037660 3.382448 3.090986 3.320335 19 C 4.527475 5.269358 4.757681 3.523900 3.785475 20 C 5.507628 6.472758 5.754030 4.841792 4.950760 21 C 5.490447 6.695719 5.703626 5.642963 5.620438 22 C 4.478834 5.791627 4.628192 5.394679 5.327666 23 C 3.203237 4.408628 3.314845 4.248151 4.264008 24 H 2.593463 3.879493 2.581346 4.510931 4.482460 25 H 4.902264 6.318937 5.008690 6.307623 6.167542 26 H 6.480895 7.748616 6.699724 6.682483 6.613475 27 H 6.507535 7.404327 6.777186 5.449177 5.579116 28 H 5.009344 5.476969 5.250561 3.200555 3.629357 29 C 4.570915 2.942365 3.534008 4.731360 5.482666 30 H 4.468530 2.716102 3.732765 4.807243 5.408933 31 H 5.531794 3.938588 4.313040 5.796431 6.574721 32 H 3.850829 2.438518 2.563340 4.564411 5.243702 33 H 5.876591 4.305795 5.225233 4.662109 5.586802 34 H 5.658426 4.604405 5.169136 3.591405 4.679271 16 17 18 19 20 16 H 0.000000 17 H 1.768352 0.000000 18 C 3.297642 4.046960 0.000000 19 C 3.273019 4.548554 1.408629 0.000000 20 C 4.541576 5.896242 2.448514 1.395183 0.000000 21 C 5.561348 6.697987 2.832556 2.417191 1.396421 22 C 5.585303 6.383315 2.447434 2.781895 2.412368 23 C 4.607880 5.160889 1.406971 2.402375 2.783791 24 H 5.088020 5.283806 2.164290 3.396564 3.871166 25 H 6.586095 7.261880 3.426990 3.869225 3.399777 26 H 6.548597 7.749427 3.919623 3.403676 2.158448 27 H 4.952770 6.486131 3.428456 2.154942 1.087317 28 H 2.647114 4.152648 2.167324 1.088892 2.140083 29 C 5.419598 4.228843 5.627108 6.604501 7.885135 30 H 5.612993 4.161908 6.075042 7.117162 8.423147 31 H 6.429873 5.285325 6.515012 7.470894 8.709850 32 H 5.312440 4.296007 4.911002 6.003279 7.210217 33 H 5.011473 3.919885 6.305682 6.915896 8.270231 34 H 3.506922 3.259400 4.923567 5.151581 6.454963 21 22 23 24 25 21 C 0.000000 22 C 1.395140 0.000000 23 C 2.418489 1.396809 0.000000 24 H 3.394037 2.141910 1.087594 0.000000 25 H 2.156084 1.087348 2.155697 2.459073 0.000000 26 H 1.087067 2.157552 3.405076 4.289845 2.487095 27 H 2.157350 3.399629 3.871087 4.958480 4.301039 28 H 3.393561 3.870543 3.397799 4.310973 4.957890 29 C 8.318513 7.584683 6.242904 5.865032 8.190335 30 H 8.829633 8.033474 6.652004 6.190491 8.606309 31 H 9.110503 8.363654 7.064636 6.654323 8.921167 32 H 7.506256 6.681461 5.358230 4.904090 7.220132 33 H 9.023510 8.585090 7.286660 7.189633 9.377678 34 H 7.408581 7.267734 6.134583 6.369779 8.200614 26 27 28 29 30 26 H 0.000000 27 H 2.488176 0.000000 28 H 4.288932 2.456996 0.000000 29 C 9.373707 8.682020 6.537738 0.000000 30 H 9.898554 9.247095 7.058198 1.098887 0.000000 31 H 10.140599 9.494085 7.408587 1.099107 1.758819 32 H 8.542572 8.076808 6.099945 1.091133 1.769622 33 H 10.083533 8.859347 6.499800 2.189997 2.542680 34 H 8.421008 6.882758 4.546804 3.498109 4.128979 31 32 33 34 31 H 0.000000 32 H 1.769482 0.000000 33 H 2.542384 3.107663 0.000000 34 H 4.098095 3.847964 2.293228 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1914502 0.3281546 0.3258561 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.3027566819 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002097 -0.000686 -0.000920 Rot= 1.000000 -0.000035 0.000011 -0.000245 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) = -796.934851091 A.U. after 10 cycles NFock= 10 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 0.001886471 -0.003216587 -0.001484382 2 6 -0.002625408 0.004471337 0.001964594 3 6 -0.000983721 0.001800384 0.000839328 4 1 0.001733054 -0.003047614 -0.001433547 5 6 -0.000063692 0.000031470 0.000039910 6 1 -0.000024381 -0.000013668 -0.000021630 7 1 -0.000008307 0.000004953 0.000015929 8 1 0.000029887 -0.000009910 0.000030818 9 14 0.000093715 0.000004281 -0.000016432 10 6 -0.000016178 -0.000018562 0.000064686 11 1 0.000018659 -0.000001802 -0.000009703 12 1 -0.000012850 -0.000011606 -0.000016997 13 1 -0.000009897 -0.000016555 -0.000013672 14 6 -0.000042614 0.000021365 0.000042696 15 1 0.000015436 -0.000015166 -0.000008498 16 1 0.000012172 -0.000007998 -0.000018040 17 1 0.000012692 0.000024756 0.000000426 18 6 -0.000043642 -0.000037630 0.000046337 19 6 0.000038270 0.000016200 0.000013853 20 6 -0.000005354 0.000018858 -0.000048251 21 6 -0.000030669 -0.000041923 0.000024075 22 6 0.000057051 0.000025605 0.000013367 23 6 -0.000030241 0.000006396 -0.000041903 24 1 0.000007862 -0.000002021 -0.000009578 25 1 -0.000004086 -0.000000668 -0.000001895 26 1 0.000009612 -0.000000438 -0.000004922 27 1 0.000008473 -0.000009709 0.000005806 28 1 0.000003349 -0.000008213 -0.000001338 29 6 -0.000041444 -0.000046695 0.000016196 30 1 -0.000018336 0.000006504 -0.000014378 31 1 -0.000001810 0.000027415 0.000018540 32 1 0.000006504 0.000047844 -0.000028554 33 1 0.000006118 0.000009471 -0.000004379 34 1 0.000023307 -0.000010071 0.000041539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471337 RMS 0.000805482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986048 RMS 0.000361160 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= -6.61D-06 DEPred=-5.83D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 1.1866D+00 1.6758D-01 Trust test= 1.13D+00 RLast= 5.59D-02 DXMaxT set to 7.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00109 0.00126 0.00166 0.00211 Eigenvalues --- 0.00272 0.01001 0.01292 0.01870 0.01991 Eigenvalues --- 0.02071 0.02138 0.02144 0.02254 0.02352 Eigenvalues --- 0.02373 0.02482 0.02563 0.02829 0.02974 Eigenvalues --- 0.03310 0.03556 0.03790 0.04518 0.04668 Eigenvalues --- 0.05051 0.05115 0.05340 0.05477 0.05647 Eigenvalues --- 0.06895 0.07073 0.08450 0.09682 0.11724 Eigenvalues --- 0.12349 0.12531 0.13322 0.13634 0.14141 Eigenvalues --- 0.14744 0.14818 0.15109 0.15383 0.15496 Eigenvalues --- 0.15789 0.15984 0.15997 0.16036 0.16069 Eigenvalues --- 0.16105 0.16265 0.16370 0.16736 0.17365 Eigenvalues --- 0.17956 0.19038 0.19758 0.19886 0.20064 Eigenvalues --- 0.20296 0.21950 0.22012 0.23261 0.27314 Eigenvalues --- 0.28423 0.32414 0.33501 0.33765 0.33800 Eigenvalues --- 0.33841 0.33986 0.34054 0.34081 0.34165 Eigenvalues --- 0.34188 0.34248 0.34363 0.34543 0.34671 Eigenvalues --- 0.34773 0.34978 0.35121 0.35128 0.35145 Eigenvalues --- 0.35160 0.35180 0.39554 0.41372 0.41424 Eigenvalues --- 0.43455 0.45649 0.45773 0.46661 0.60818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.16572785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15631 -0.15631 Iteration 1 RMS(Cart)= 0.01089434 RMS(Int)= 0.00002075 Iteration 2 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53624 -0.00005 0.00000 -0.00013 -0.00013 2.53611 R2 2.84119 0.00001 0.00000 0.00011 0.00012 2.84131 R3 2.06184 0.00000 0.00001 0.00000 0.00000 2.06185 R4 2.86840 0.00008 -0.00002 0.00010 0.00008 2.86848 R5 2.06183 -0.00002 0.00000 -0.00003 -0.00003 2.06180 R6 2.08129 0.00003 -0.00005 0.00003 -0.00003 2.08126 R7 2.91742 -0.00001 0.00007 -0.00002 0.00005 2.91747 R8 3.64561 -0.00002 0.00000 -0.00009 -0.00009 3.64552 R9 2.07275 0.00001 -0.00001 0.00001 -0.00001 2.07274 R10 2.07101 0.00001 0.00001 0.00011 0.00012 2.07112 R11 2.06869 -0.00002 0.00005 -0.00002 0.00003 2.06872 R12 3.57930 0.00005 0.00004 0.00030 0.00034 3.57965 R13 3.57894 0.00002 -0.00005 -0.00006 -0.00011 3.57883 R14 3.58842 -0.00001 0.00004 0.00010 0.00015 3.58857 R15 2.07294 -0.00002 0.00000 -0.00002 -0.00002 2.07292 R16 2.06863 0.00002 0.00000 0.00007 0.00007 2.06870 R17 2.07131 0.00001 0.00001 0.00004 0.00005 2.07136 R18 2.07176 -0.00002 0.00001 -0.00005 -0.00003 2.07173 R19 2.07210 0.00001 -0.00001 0.00001 0.00000 2.07209 R20 2.07098 -0.00001 -0.00001 -0.00003 -0.00004 2.07094 R21 2.66192 0.00003 -0.00003 0.00002 -0.00001 2.66191 R22 2.65879 -0.00004 0.00002 -0.00003 0.00000 2.65879 R23 2.63651 -0.00002 0.00001 0.00001 0.00003 2.63654 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63885 0.00002 -0.00001 -0.00002 -0.00004 2.63882 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63643 -0.00003 0.00001 0.00000 0.00001 2.63645 R28 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R29 2.63959 0.00004 -0.00002 0.00002 0.00001 2.63959 R30 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05525 -0.00001 0.00000 -0.00001 -0.00001 2.05524 R32 2.07659 0.00001 0.00001 -0.00001 0.00000 2.07660 R33 2.07701 -0.00003 0.00000 -0.00008 -0.00008 2.07693 R34 2.06194 -0.00004 0.00002 -0.00002 -0.00001 2.06194 A1 2.25635 0.00003 -0.00003 -0.00027 -0.00029 2.25606 A2 2.03253 -0.00003 0.00005 0.00001 0.00006 2.03259 A3 1.99324 0.00000 -0.00001 0.00026 0.00026 1.99350 A4 2.28031 0.00016 -0.00016 0.00019 0.00004 2.28034 A5 2.01074 0.00005 0.00007 0.00031 0.00038 2.01112 A6 1.99038 -0.00013 0.00014 -0.00042 -0.00029 1.99009 A7 1.84451 -0.00003 0.00006 -0.00035 -0.00029 1.84422 A8 2.00500 -0.00026 -0.00027 -0.00013 -0.00039 2.00461 A9 1.98927 0.00050 0.00023 0.00165 0.00188 1.99114 A10 1.86968 -0.00098 -0.00019 0.00018 -0.00002 1.86967 A11 1.73158 0.00109 0.00062 0.00024 0.00086 1.73244 A12 1.99070 -0.00023 -0.00031 -0.00154 -0.00185 1.98885 A13 1.93478 0.00000 0.00007 0.00006 0.00013 1.93491 A14 1.93512 -0.00002 0.00005 -0.00011 -0.00007 1.93505 A15 1.95976 0.00005 -0.00007 0.00007 0.00000 1.95977 A16 1.88322 0.00002 -0.00007 0.00006 0.00000 1.88322 A17 1.87002 -0.00002 0.00006 0.00000 0.00006 1.87008 A18 1.87762 -0.00002 -0.00004 -0.00008 -0.00013 1.87749 A19 2.00147 -0.00004 -0.00028 -0.00029 -0.00057 2.00090 A20 1.89362 0.00003 0.00026 0.00113 0.00139 1.89501 A21 1.86183 0.00001 -0.00017 -0.00080 -0.00097 1.86085 A22 1.90223 0.00002 0.00022 0.00036 0.00057 1.90281 A23 1.89747 0.00000 -0.00016 -0.00030 -0.00046 1.89702 A24 1.90532 -0.00003 0.00015 -0.00013 0.00002 1.90534 A25 1.92137 -0.00001 0.00006 -0.00001 0.00004 1.92142 A26 1.93820 0.00000 0.00021 0.00056 0.00077 1.93898 A27 1.96937 0.00001 -0.00018 -0.00033 -0.00051 1.96886 A28 1.87432 0.00001 -0.00001 -0.00013 -0.00014 1.87418 A29 1.87667 0.00001 -0.00005 -0.00003 -0.00008 1.87660 A30 1.88026 -0.00001 -0.00002 -0.00008 -0.00010 1.88016 A31 1.93591 -0.00001 0.00002 -0.00012 -0.00010 1.93581 A32 1.95486 -0.00002 0.00002 -0.00023 -0.00021 1.95464 A33 1.93152 0.00004 -0.00007 0.00021 0.00014 1.93166 A34 1.87550 0.00001 0.00002 0.00011 0.00013 1.87563 A35 1.88655 -0.00001 0.00000 0.00016 0.00017 1.88672 A36 1.87667 -0.00002 0.00001 -0.00012 -0.00011 1.87656 A37 2.10549 -0.00002 0.00006 -0.00033 -0.00027 2.10522 A38 2.13331 0.00002 -0.00006 0.00032 0.00026 2.13358 A39 2.04432 0.00000 0.00000 0.00001 0.00001 2.04433 A40 2.12378 0.00001 -0.00001 0.00004 0.00003 2.12381 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06744 0.00000 0.00001 -0.00005 -0.00004 2.06740 A43 2.09381 -0.00001 0.00001 -0.00005 -0.00004 2.09377 A44 2.09362 0.00001 -0.00001 0.00006 0.00005 2.09368 A45 2.09575 -0.00001 0.00000 -0.00001 -0.00001 2.09573 A46 2.08698 0.00000 0.00000 0.00001 0.00001 2.08698 A47 2.09789 -0.00001 0.00001 -0.00001 -0.00001 2.09789 A48 2.09832 0.00001 -0.00001 0.00000 0.00000 2.09832 A49 2.09524 0.00001 -0.00001 0.00005 0.00003 2.09527 A50 2.09552 0.00000 0.00000 -0.00004 -0.00004 2.09548 A51 2.09242 -0.00001 0.00001 -0.00001 0.00001 2.09243 A52 2.12224 -0.00001 0.00001 -0.00006 -0.00004 2.12220 A53 2.09120 0.00000 -0.00001 0.00000 -0.00001 2.09118 A54 2.06974 0.00001 0.00000 0.00005 0.00005 2.06980 A55 1.93641 0.00000 0.00001 0.00001 0.00002 1.93644 A56 1.92944 0.00001 -0.00003 0.00026 0.00023 1.92967 A57 1.97498 -0.00005 0.00007 -0.00049 -0.00042 1.97455 A58 1.85523 0.00000 -0.00002 0.00008 0.00006 1.85530 A59 1.88162 0.00002 -0.00003 0.00015 0.00012 1.88174 A60 1.88113 0.00002 -0.00001 0.00002 0.00002 1.88115 D1 -0.08148 0.00081 0.00079 0.00158 0.00237 -0.07911 D2 3.12855 -0.00074 -0.00007 0.00004 -0.00003 3.12852 D3 3.11297 0.00080 0.00043 0.00140 0.00182 3.11480 D4 0.03982 -0.00075 -0.00044 -0.00014 -0.00058 0.03924 D5 2.17478 0.00000 -0.00176 0.00370 0.00194 2.17672 D6 -2.05465 0.00001 -0.00180 0.00397 0.00218 -2.05247 D7 0.05721 0.00001 -0.00178 0.00385 0.00207 0.05928 D8 -1.01869 0.00001 -0.00141 0.00388 0.00247 -1.01622 D9 1.03506 0.00002 -0.00144 0.00415 0.00270 1.03777 D10 -3.13627 0.00002 -0.00142 0.00402 0.00260 -3.13367 D11 3.14159 -0.00299 0.00000 0.00000 0.00000 3.14159 D12 1.08454 -0.00160 0.00035 0.00009 0.00044 1.08498 D13 -1.25892 -0.00150 0.00087 0.00081 0.00168 -1.25724 D14 -0.06780 -0.00145 0.00085 0.00155 0.00240 -0.06541 D15 -2.12485 -0.00007 0.00120 0.00163 0.00284 -2.12202 D16 1.81487 0.00003 0.00172 0.00236 0.00408 1.81895 D17 0.92400 -0.00037 -0.00023 -0.00093 -0.00116 0.92284 D18 3.01528 -0.00037 -0.00024 -0.00089 -0.00113 3.01415 D19 -1.16699 -0.00038 -0.00031 -0.00102 -0.00133 -1.16833 D20 -1.11879 0.00048 -0.00001 -0.00054 -0.00056 -1.11934 D21 0.97249 0.00049 -0.00002 -0.00050 -0.00052 0.97197 D22 3.07341 0.00048 -0.00009 -0.00063 -0.00073 3.07268 D23 -3.01638 -0.00014 -0.00050 -0.00020 -0.00070 -3.01708 D24 -0.92511 -0.00013 -0.00051 -0.00016 -0.00066 -0.92577 D25 1.17581 -0.00015 -0.00058 -0.00029 -0.00087 1.17494 D26 1.32418 -0.00026 0.00116 0.00994 0.01110 1.33527 D27 -0.80676 -0.00028 0.00088 0.00882 0.00970 -0.79707 D28 -2.85736 -0.00027 0.00066 0.00882 0.00948 -2.84788 D29 -3.00723 0.00047 0.00164 0.01025 0.01189 -2.99534 D30 1.14501 0.00045 0.00136 0.00913 0.01049 1.15551 D31 -0.90559 0.00046 0.00115 0.00913 0.01028 -0.89531 D32 -1.02591 -0.00014 0.00165 0.01002 0.01167 -1.01424 D33 3.12634 -0.00016 0.00137 0.00890 0.01027 3.13660 D34 1.07574 -0.00015 0.00115 0.00890 0.01005 1.08579 D35 3.00080 -0.00002 -0.00206 -0.00496 -0.00702 2.99378 D36 -1.20894 -0.00001 -0.00191 -0.00477 -0.00668 -1.21562 D37 0.90422 -0.00002 -0.00191 -0.00470 -0.00661 0.89760 D38 -1.15613 0.00001 -0.00176 -0.00342 -0.00518 -1.16131 D39 0.91731 0.00002 -0.00161 -0.00323 -0.00483 0.91248 D40 3.03047 0.00001 -0.00161 -0.00316 -0.00477 3.02570 D41 0.91898 -0.00001 -0.00155 -0.00353 -0.00508 0.91389 D42 2.99242 0.00000 -0.00140 -0.00334 -0.00474 2.98768 D43 -1.17761 -0.00001 -0.00140 -0.00328 -0.00468 -1.18228 D44 -3.11159 -0.00001 -0.00027 0.00224 0.00197 -3.10962 D45 -1.01615 -0.00001 -0.00022 0.00214 0.00192 -1.01423 D46 1.07776 -0.00001 -0.00025 0.00198 0.00173 1.07949 D47 0.98123 0.00001 -0.00023 0.00162 0.00138 0.98261 D48 3.07666 0.00001 -0.00018 0.00151 0.00133 3.07799 D49 -1.11261 0.00000 -0.00021 0.00135 0.00114 -1.11147 D50 -1.08898 0.00001 -0.00025 0.00184 0.00159 -1.08739 D51 1.00646 0.00001 -0.00020 0.00173 0.00153 1.00800 D52 3.10037 0.00000 -0.00023 0.00157 0.00135 3.10172 D53 1.15581 0.00003 0.00146 -0.00154 -0.00008 1.15573 D54 -1.97355 0.00002 0.00167 -0.00173 -0.00006 -1.97361 D55 -2.96021 -0.00002 0.00091 -0.00255 -0.00164 -2.96185 D56 0.19361 -0.00002 0.00113 -0.00275 -0.00162 0.19199 D57 -0.88705 -0.00001 0.00117 -0.00237 -0.00120 -0.88825 D58 2.26678 -0.00001 0.00138 -0.00256 -0.00118 2.26560 D59 -3.12954 0.00000 0.00019 -0.00015 0.00004 -3.12950 D60 0.01629 0.00000 0.00023 -0.00043 -0.00020 0.01608 D61 0.00042 0.00000 -0.00002 0.00004 0.00002 0.00045 D62 -3.13694 0.00000 0.00002 -0.00024 -0.00022 -3.13716 D63 3.12945 0.00000 -0.00024 0.00022 -0.00002 3.12943 D64 -0.01417 0.00001 -0.00024 0.00042 0.00018 -0.01399 D65 -0.00031 0.00000 -0.00003 0.00003 0.00000 -0.00031 D66 3.13925 0.00000 -0.00003 0.00023 0.00020 3.13946 D67 -0.00028 0.00000 0.00003 -0.00002 0.00001 -0.00027 D68 -3.13923 0.00000 0.00006 -0.00014 -0.00009 -3.13932 D69 3.13714 0.00000 -0.00001 0.00026 0.00025 3.13739 D70 -0.00182 0.00000 0.00002 0.00014 0.00015 -0.00167 D71 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D72 -3.14038 0.00000 0.00000 -0.00006 -0.00006 -3.14044 D73 3.13895 0.00000 -0.00002 0.00005 0.00003 3.13899 D74 -0.00143 0.00000 -0.00002 0.00006 0.00004 -0.00139 D75 0.00011 0.00000 -0.00005 0.00014 0.00009 0.00020 D76 -3.14051 0.00000 -0.00002 -0.00006 -0.00008 -3.14059 D77 3.14049 0.00000 -0.00005 0.00014 0.00009 3.14058 D78 -0.00013 0.00000 -0.00002 -0.00007 -0.00008 -0.00021 D79 0.00005 0.00000 0.00006 -0.00012 -0.00006 -0.00001 D80 -3.13954 0.00000 0.00006 -0.00032 -0.00026 -3.13980 D81 3.14068 0.00000 0.00003 0.00008 0.00011 3.14078 D82 0.00109 0.00000 0.00003 -0.00012 -0.00009 0.00100 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.037323 0.001800 NO RMS Displacement 0.010896 0.001200 NO Predicted change in Energy=-1.504564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195422 0.321184 -0.062676 2 6 0 1.381477 0.787748 0.357665 3 6 0 2.110852 0.591900 1.674395 4 1 0 3.051501 1.156965 1.580226 5 6 0 2.488997 -0.870066 1.995571 6 1 0 3.042904 -1.322039 1.163714 7 1 0 3.121274 -0.922511 2.889256 8 1 0 1.609424 -1.496395 2.175779 9 14 0 1.325280 1.541778 3.158355 10 6 0 -0.246236 0.750277 3.859864 11 1 0 -0.543440 1.258814 4.785252 12 1 0 -1.079903 0.838623 3.155890 13 1 0 -0.118407 -0.312885 4.093999 14 6 0 0.931363 3.308967 2.602943 15 1 0 0.511570 3.894490 3.429280 16 1 0 1.824363 3.836055 2.246499 17 1 0 0.202572 3.303964 1.784517 18 6 0 2.641598 1.596827 4.525992 19 6 0 3.832497 2.327441 4.346596 20 6 0 4.820545 2.371459 5.330667 21 6 0 4.641221 1.679907 6.530474 22 6 0 3.471068 0.948330 6.735343 23 6 0 2.487535 0.910027 5.744241 24 1 0 1.583987 0.333768 5.929641 25 1 0 3.322790 0.407642 7.667002 26 1 0 5.408097 1.712436 7.300258 27 1 0 5.728286 2.946162 5.163381 28 1 0 3.996121 2.878998 3.422096 29 6 0 -0.749782 -0.628161 0.619976 30 1 0 -1.751014 -0.185342 0.714859 31 1 0 -0.872782 -1.544441 0.025630 32 1 0 -0.417962 -0.920106 1.617588 33 1 0 -0.123396 0.631008 -1.059083 34 1 0 1.886764 1.463818 -0.333729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342049 0.000000 3 C 2.599918 1.517933 0.000000 4 H 3.399242 2.102369 1.101356 0.000000 5 C 3.303929 2.580249 1.543856 2.144242 0.000000 6 H 3.508898 2.803792 2.189218 2.513765 1.096849 7 H 4.338351 3.515797 2.188671 2.458180 1.095992 8 H 3.211491 2.928277 2.205401 3.078082 1.094721 9 Si 3.625117 2.900962 1.929127 2.370319 2.919468 10 C 3.970579 3.862156 3.218264 4.029542 3.685458 11 H 4.992742 4.850848 4.143365 4.817277 4.637901 12 H 3.500481 3.727069 3.526559 4.433120 4.123470 13 H 4.216454 4.173876 3.412143 4.304397 3.392994 14 C 4.071116 3.405939 3.104166 3.189365 4.501049 15 H 5.006219 4.454594 4.067484 4.167048 5.354132 16 H 4.509995 3.613311 3.306648 3.021143 4.759440 17 H 3.508440 3.123631 3.317974 3.573197 4.763907 18 C 5.354149 4.429160 3.069719 3.006498 3.537213 19 C 6.057645 4.928460 3.621715 3.103670 4.190031 20 C 7.394832 6.250286 4.886470 4.320916 5.202544 21 C 8.067273 7.037432 5.582834 5.225479 5.630255 22 C 7.572069 6.713192 5.252659 5.176369 5.170731 23 C 6.270630 5.500319 4.099603 4.209282 4.149850 24 H 6.151108 5.594106 4.295502 4.663545 4.212501 25 H 8.338814 7.572290 6.116705 6.138723 5.873063 26 H 9.127999 8.078881 6.616477 6.211349 6.582565 27 H 8.050762 6.829964 5.549901 4.817199 5.923817 28 H 5.755985 4.538769 3.440860 2.692618 4.285076 29 C 1.503556 2.572133 3.283835 4.307958 3.527105 30 H 2.156326 3.299544 4.054482 5.061106 4.481826 31 H 2.151607 3.260527 4.022990 5.011423 3.954366 32 H 2.177229 2.782471 2.946912 4.043858 2.931857 33 H 1.091083 2.072772 3.530622 4.162037 4.290540 34 H 2.059059 1.091060 2.200685 2.261414 3.351915 6 7 8 9 10 6 H 0.000000 7 H 1.772924 0.000000 8 H 1.763389 1.767508 0.000000 9 Si 3.889765 3.061164 3.205727 0.000000 10 C 4.730979 3.883352 3.365583 1.894267 0.000000 11 H 5.712985 4.667237 4.362951 2.493787 1.096943 12 H 5.063078 4.563176 3.693968 2.505861 1.094708 13 H 4.427059 3.509784 2.840011 2.529711 1.096118 14 C 5.289253 4.773164 4.871728 1.893835 3.084393 15 H 6.225160 5.505059 5.642534 2.504153 3.262782 16 H 5.409546 4.973838 5.337248 2.518784 4.051216 17 H 5.463770 5.253795 5.017546 2.500641 3.321116 18 C 4.470541 3.042376 4.019565 1.898987 3.082200 19 C 4.906414 3.632060 4.927090 2.883630 4.400047 20 C 5.845120 4.438270 5.935057 4.198117 5.519399 21 C 6.353614 4.726657 6.184178 4.731357 5.646557 22 C 6.031662 4.291245 5.498365 4.213244 4.703823 23 C 5.125600 3.451196 4.392705 2.904609 3.324139 24 H 5.252066 3.631174 4.176316 3.034179 2.794132 25 H 6.735198 4.963544 6.059249 5.060060 5.229689 26 H 7.242883 5.624006 7.140504 5.818409 6.688314 27 H 6.436316 5.189873 6.754784 5.037747 6.497383 28 H 4.863910 3.937098 5.137479 2.998518 4.766621 29 C 3.893787 4.496815 2.956383 3.931651 3.556757 30 H 4.947241 5.386150 3.891746 4.291526 3.609819 31 H 4.083784 4.953750 3.284326 4.916318 4.512165 32 H 3.513565 3.760763 2.180362 3.387289 2.801334 33 H 4.333667 5.341412 4.241797 4.551367 4.921925 34 H 3.367490 4.195976 3.890682 3.537794 4.758681 11 12 13 14 15 11 H 0.000000 12 H 1.766118 0.000000 13 H 1.768819 1.769321 0.000000 14 C 3.337760 3.233193 4.055006 0.000000 15 H 3.146187 3.456278 4.305895 1.096310 0.000000 16 H 4.323647 4.271575 4.939769 1.096505 1.767996 17 H 3.707234 3.098921 4.303294 1.095894 1.774669 18 C 3.213399 4.037526 3.383968 3.091026 3.319495 19 C 4.525837 5.269348 4.758651 3.524244 3.784926 20 C 5.505251 6.472598 5.755718 4.842018 4.949965 21 C 5.486696 6.695285 5.706285 5.642906 5.619235 22 C 4.473871 5.791015 4.631596 5.394389 5.326212 23 C 3.198143 4.408092 3.318093 4.247863 4.262687 24 H 2.586751 3.878773 2.585708 4.510504 4.481141 25 H 4.896602 6.318194 5.012718 6.307242 6.165983 26 H 6.477022 7.748127 6.702556 6.682427 6.612246 27 H 6.505741 7.404268 6.778553 5.449582 5.578580 28 H 5.009071 5.477227 5.250610 3.201347 3.629513 29 C 4.577420 2.948100 3.544978 4.717985 5.471524 30 H 4.484631 2.730847 3.755031 4.792724 5.397444 31 H 5.533597 3.939596 4.317110 5.783861 6.563782 32 H 3.846756 2.428511 2.567307 4.547159 5.227485 33 H 5.892947 4.327124 5.238818 4.657726 5.585598 34 H 5.670262 4.622707 5.175148 3.597416 4.686103 16 17 18 19 20 16 H 0.000000 17 H 1.768263 0.000000 18 C 3.298197 4.047079 0.000000 19 C 3.273977 4.549088 1.408623 0.000000 20 C 4.542493 5.896645 2.448544 1.395196 0.000000 21 C 5.562024 6.698006 2.832551 2.417159 1.396402 22 C 5.585724 6.383005 2.447407 2.781850 2.412364 23 C 4.608214 5.160563 1.406969 2.402373 2.783840 24 H 5.088155 5.283221 2.164275 3.396551 3.871209 25 H 6.586437 7.261410 3.426971 3.869176 3.399751 26 H 6.549304 7.749442 3.919622 3.403655 2.158430 27 H 4.953860 6.486776 3.428501 2.154988 1.087319 28 H 2.648494 4.153706 2.167321 1.088893 2.140073 29 C 5.403796 4.210076 5.631073 6.604586 7.887767 30 H 5.594718 4.139556 6.082425 7.118931 8.427829 31 H 6.415339 5.268500 6.517030 7.470064 8.711582 32 H 5.295716 4.272668 4.914740 6.005035 7.215491 33 H 4.999296 3.916249 6.306429 6.910017 8.264419 34 H 3.505563 3.272553 4.919791 5.141708 6.443311 21 22 23 24 25 21 C 0.000000 22 C 1.395147 0.000000 23 C 2.418521 1.396813 0.000000 24 H 3.394079 2.141942 1.087587 0.000000 25 H 2.156065 1.087345 2.155702 2.459129 0.000000 26 H 1.087071 2.157561 3.405104 4.289887 2.487065 27 H 2.157326 3.399622 3.871139 4.958525 4.301001 28 H 3.393521 3.870499 3.397798 4.310958 4.957842 29 C 8.326108 7.595959 6.253345 5.879143 8.204833 30 H 8.840882 8.049942 6.667819 6.211735 8.627131 31 H 9.116668 8.372764 7.072386 6.664887 8.933309 32 H 7.516106 6.693805 5.368479 4.916686 7.235437 33 H 9.022369 8.589175 7.292464 7.200400 9.384596 34 H 7.399392 7.262748 6.132644 6.371694 8.196912 26 27 28 29 30 26 H 0.000000 27 H 2.488141 0.000000 28 H 4.288902 2.457027 0.000000 29 C 9.382112 8.682377 6.532659 0.000000 30 H 9.910697 9.248546 7.053288 1.098889 0.000000 31 H 10.147753 9.494003 7.403310 1.099065 1.758828 32 H 8.553711 8.080659 6.097013 1.091130 1.769696 33 H 10.081938 8.849926 6.488824 2.190229 2.542133 34 H 8.410669 6.868249 4.534130 3.498186 4.129491 31 32 33 34 31 H 0.000000 32 H 1.769458 0.000000 33 H 2.543768 3.107617 0.000000 34 H 4.098031 3.847400 2.293568 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1928457 0.3280603 0.3256295 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.2685578727 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001085 -0.001000 0.000478 Rot= 1.000000 -0.000035 -0.000069 -0.000241 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) = -796.934852896 A.U. after 10 cycles NFock= 10 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 0.001795276 -0.003206408 -0.001467005 2 6 -0.002512060 0.004385741 0.001960459 3 6 -0.000996309 0.001805921 0.000804384 4 1 0.001692450 -0.003041003 -0.001386907 5 6 -0.000018926 0.000018646 0.000042156 6 1 -0.000015439 -0.000013501 -0.000013611 7 1 -0.000007807 0.000005229 -0.000000921 8 1 0.000014012 -0.000012620 0.000012384 9 14 0.000066882 0.000022080 -0.000007689 10 6 -0.000018703 -0.000018990 0.000040655 11 1 0.000009662 0.000005262 -0.000010684 12 1 0.000003655 -0.000006872 -0.000012466 13 1 -0.000008965 -0.000009200 -0.000002323 14 6 -0.000026828 0.000008863 0.000040633 15 1 0.000011784 -0.000002961 -0.000003976 16 1 0.000010082 -0.000001635 -0.000010016 17 1 0.000012136 0.000015621 -0.000004068 18 6 -0.000044503 -0.000034073 0.000045606 19 6 0.000055563 0.000009283 0.000019441 20 6 -0.000013521 0.000018619 -0.000063108 21 6 -0.000040479 -0.000042987 0.000041621 22 6 0.000067848 0.000014326 0.000013015 23 6 -0.000023164 0.000013292 -0.000053228 24 1 0.000007666 -0.000000679 0.000000917 25 1 -0.000006903 -0.000001705 0.000000759 26 1 0.000006505 -0.000001702 -0.000004774 27 1 0.000004821 -0.000008246 0.000002397 28 1 -0.000003153 -0.000001828 -0.000002393 29 6 0.000010811 0.000008571 0.000028186 30 1 -0.000010577 0.000013064 -0.000009312 31 1 -0.000007959 0.000008547 -0.000000438 32 1 0.000005375 0.000031442 -0.000025991 33 1 -0.000007598 0.000010338 0.000004723 34 1 -0.000011638 0.000009565 0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385741 RMS 0.000792289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937965 RMS 0.000354621 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= -1.80D-06 DEPred=-1.50D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 1.1866D+00 1.1284D-01 Trust test= 1.20D+00 RLast= 3.76D-02 DXMaxT set to 7.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00109 0.00115 0.00127 0.00162 0.00201 Eigenvalues --- 0.00247 0.00981 0.01297 0.01882 0.01991 Eigenvalues --- 0.02070 0.02137 0.02144 0.02254 0.02356 Eigenvalues --- 0.02373 0.02482 0.02571 0.02793 0.02976 Eigenvalues --- 0.03288 0.03551 0.03790 0.04489 0.04670 Eigenvalues --- 0.05051 0.05111 0.05313 0.05470 0.05550 Eigenvalues --- 0.06892 0.07070 0.08433 0.09255 0.11486 Eigenvalues --- 0.11955 0.12512 0.13276 0.13630 0.14184 Eigenvalues --- 0.14740 0.14854 0.15118 0.15359 0.15475 Eigenvalues --- 0.15795 0.15942 0.15986 0.16001 0.16057 Eigenvalues --- 0.16107 0.16258 0.16386 0.16680 0.17291 Eigenvalues --- 0.17770 0.18940 0.19740 0.19898 0.20099 Eigenvalues --- 0.20397 0.21953 0.22012 0.23262 0.27341 Eigenvalues --- 0.28453 0.32547 0.33491 0.33707 0.33800 Eigenvalues --- 0.33842 0.33977 0.34053 0.34081 0.34166 Eigenvalues --- 0.34191 0.34242 0.34365 0.34547 0.34665 Eigenvalues --- 0.34779 0.34978 0.35123 0.35129 0.35145 Eigenvalues --- 0.35160 0.35178 0.39610 0.41349 0.41416 Eigenvalues --- 0.43225 0.45652 0.45767 0.46661 0.60823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.31939385D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23252 -0.21911 -0.01340 Iteration 1 RMS(Cart)= 0.00215224 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53611 -0.00004 -0.00003 -0.00007 -0.00010 2.53601 R2 2.84131 -0.00004 0.00003 -0.00014 -0.00012 2.84119 R3 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R4 2.86848 0.00006 0.00002 0.00014 0.00016 2.86864 R5 2.06180 -0.00001 -0.00001 -0.00003 -0.00003 2.06177 R6 2.08126 0.00000 -0.00001 0.00000 -0.00001 2.08125 R7 2.91747 0.00000 0.00002 0.00001 0.00002 2.91749 R8 3.64552 0.00001 -0.00002 0.00013 0.00011 3.64563 R9 2.07274 0.00001 0.00000 0.00003 0.00002 2.07277 R10 2.07112 0.00000 0.00003 -0.00002 0.00001 2.07113 R11 2.06872 0.00000 0.00001 0.00003 0.00004 2.06876 R12 3.57965 0.00003 0.00008 0.00017 0.00025 3.57990 R13 3.57883 0.00001 -0.00003 0.00005 0.00002 3.57885 R14 3.58857 0.00000 0.00004 -0.00001 0.00003 3.58860 R15 2.07292 -0.00001 0.00000 -0.00004 -0.00004 2.07288 R16 2.06870 0.00001 0.00002 0.00000 0.00001 2.06871 R17 2.07136 0.00001 0.00001 0.00002 0.00003 2.07140 R18 2.07173 -0.00001 -0.00001 -0.00002 -0.00003 2.07170 R19 2.07209 0.00001 0.00000 0.00003 0.00003 2.07212 R20 2.07094 0.00000 -0.00001 0.00000 -0.00001 2.07093 R21 2.66191 0.00003 0.00000 0.00006 0.00005 2.66197 R22 2.65879 -0.00003 0.00000 -0.00007 -0.00007 2.65871 R23 2.63654 -0.00003 0.00001 -0.00007 -0.00006 2.63648 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63882 0.00004 -0.00001 0.00008 0.00007 2.63889 R26 2.05473 0.00000 0.00000 -0.00001 0.00000 2.05473 R27 2.63645 -0.00004 0.00000 -0.00007 -0.00007 2.63638 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63959 0.00003 0.00000 0.00006 0.00006 2.63965 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R31 2.05524 -0.00001 0.00000 -0.00002 -0.00002 2.05522 R32 2.07660 0.00001 0.00000 0.00001 0.00002 2.07662 R33 2.07693 0.00000 -0.00002 0.00000 -0.00002 2.07691 R34 2.06194 -0.00003 0.00000 -0.00008 -0.00008 2.06185 A1 2.25606 -0.00001 -0.00007 -0.00021 -0.00028 2.25578 A2 2.03259 0.00001 0.00002 0.00008 0.00010 2.03268 A3 1.99350 0.00001 0.00006 0.00014 0.00020 1.99370 A4 2.28034 0.00008 -0.00001 0.00015 0.00015 2.28049 A5 2.01112 0.00005 0.00009 0.00003 0.00013 2.01124 A6 1.99009 -0.00005 -0.00006 -0.00021 -0.00026 1.98982 A7 1.84422 0.00001 -0.00006 -0.00004 -0.00010 1.84411 A8 2.00461 -0.00028 -0.00011 0.00030 0.00018 2.00479 A9 1.99114 0.00042 0.00046 0.00024 0.00069 1.99184 A10 1.86967 -0.00100 -0.00002 0.00011 0.00010 1.86976 A11 1.73244 0.00106 0.00025 -0.00005 0.00021 1.73265 A12 1.98885 -0.00014 -0.00046 -0.00058 -0.00103 1.98782 A13 1.93491 0.00000 0.00004 0.00008 0.00012 1.93503 A14 1.93505 -0.00002 -0.00001 -0.00018 -0.00020 1.93485 A15 1.95977 0.00003 -0.00001 0.00020 0.00020 1.95996 A16 1.88322 0.00001 -0.00001 0.00009 0.00008 1.88330 A17 1.87008 -0.00002 0.00002 -0.00007 -0.00005 1.87003 A18 1.87749 -0.00001 -0.00003 -0.00012 -0.00015 1.87734 A19 2.00090 -0.00004 -0.00016 -0.00033 -0.00049 2.00041 A20 1.89501 0.00002 0.00035 0.00028 0.00063 1.89564 A21 1.86085 0.00002 -0.00024 0.00031 0.00007 1.86092 A22 1.90281 0.00002 0.00015 0.00008 0.00023 1.90304 A23 1.89702 0.00000 -0.00012 -0.00004 -0.00016 1.89685 A24 1.90534 -0.00002 0.00002 -0.00030 -0.00029 1.90506 A25 1.92142 -0.00001 0.00002 -0.00002 0.00000 1.92141 A26 1.93898 -0.00001 0.00020 -0.00016 0.00004 1.93901 A27 1.96886 0.00001 -0.00013 0.00009 -0.00004 1.96881 A28 1.87418 0.00001 -0.00003 0.00011 0.00007 1.87426 A29 1.87660 0.00000 -0.00002 0.00008 0.00006 1.87665 A30 1.88016 -0.00001 -0.00003 -0.00009 -0.00011 1.88004 A31 1.93581 0.00000 -0.00002 0.00000 -0.00002 1.93579 A32 1.95464 -0.00001 -0.00005 -0.00017 -0.00022 1.95442 A33 1.93166 0.00002 0.00003 0.00025 0.00027 1.93194 A34 1.87563 0.00000 0.00003 -0.00001 0.00002 1.87565 A35 1.88672 0.00000 0.00004 0.00005 0.00009 1.88681 A36 1.87656 -0.00001 -0.00003 -0.00011 -0.00014 1.87642 A37 2.10522 -0.00001 -0.00006 -0.00006 -0.00012 2.10510 A38 2.13358 0.00001 0.00006 0.00005 0.00011 2.13369 A39 2.04433 0.00000 0.00000 0.00001 0.00001 2.04434 A40 2.12381 0.00000 0.00001 0.00000 0.00001 2.12382 A41 2.09196 -0.00001 0.00000 -0.00003 -0.00003 2.09193 A42 2.06740 0.00000 -0.00001 0.00003 0.00003 2.06743 A43 2.09377 0.00000 -0.00001 -0.00001 -0.00002 2.09375 A44 2.09368 0.00001 0.00001 0.00003 0.00005 2.09372 A45 2.09573 0.00000 0.00000 -0.00002 -0.00003 2.09571 A46 2.08698 0.00000 0.00000 0.00001 0.00001 2.08699 A47 2.09789 -0.00001 0.00000 -0.00003 -0.00003 2.09785 A48 2.09832 0.00001 0.00000 0.00002 0.00002 2.09834 A49 2.09527 0.00000 0.00001 0.00000 0.00000 2.09528 A50 2.09548 0.00001 -0.00001 0.00003 0.00003 2.09551 A51 2.09243 -0.00001 0.00000 -0.00003 -0.00003 2.09240 A52 2.12220 0.00000 -0.00001 0.00000 -0.00001 2.12219 A53 2.09118 0.00000 0.00000 0.00001 0.00000 2.09119 A54 2.06980 0.00000 0.00001 -0.00001 0.00001 2.06981 A55 1.93644 -0.00001 0.00001 -0.00007 -0.00006 1.93637 A56 1.92967 0.00001 0.00005 0.00009 0.00014 1.92981 A57 1.97455 -0.00003 -0.00009 -0.00031 -0.00040 1.97415 A58 1.85530 0.00000 0.00001 0.00003 0.00005 1.85534 A59 1.88174 0.00002 0.00002 0.00015 0.00017 1.88191 A60 1.88115 0.00002 0.00000 0.00013 0.00013 1.88128 D1 -0.07911 0.00078 0.00062 0.00015 0.00076 -0.07835 D2 3.12852 -0.00073 -0.00001 0.00056 0.00054 3.12906 D3 3.11480 0.00076 0.00046 -0.00030 0.00016 3.11495 D4 0.03924 -0.00074 -0.00017 0.00011 -0.00006 0.03918 D5 2.17672 -0.00001 0.00030 -0.00052 -0.00022 2.17650 D6 -2.05247 -0.00001 0.00035 -0.00046 -0.00011 -2.05258 D7 0.05928 0.00000 0.00033 -0.00044 -0.00011 0.05917 D8 -1.01622 0.00001 0.00045 -0.00008 0.00037 -1.01585 D9 1.03777 0.00001 0.00051 -0.00002 0.00048 1.03825 D10 -3.13367 0.00002 0.00048 0.00000 0.00048 -3.13319 D11 3.14159 -0.00294 0.00000 0.00000 0.00000 3.14159 D12 1.08498 -0.00155 0.00013 -0.00029 -0.00015 1.08482 D13 -1.25724 -0.00150 0.00046 0.00003 0.00049 -1.25675 D14 -0.06541 -0.00145 0.00063 -0.00040 0.00023 -0.06518 D15 -2.12202 -0.00006 0.00076 -0.00069 0.00008 -2.12194 D16 1.81895 -0.00001 0.00109 -0.00037 0.00072 1.81967 D17 0.92284 -0.00035 -0.00029 -0.00269 -0.00298 0.91985 D18 3.01415 -0.00034 -0.00028 -0.00265 -0.00293 3.01122 D19 -1.16833 -0.00035 -0.00034 -0.00279 -0.00313 -1.17145 D20 -1.11934 0.00048 -0.00013 -0.00290 -0.00303 -1.12237 D21 0.97197 0.00048 -0.00012 -0.00285 -0.00297 0.96899 D22 3.07268 0.00047 -0.00018 -0.00299 -0.00317 3.06951 D23 -3.01708 -0.00015 -0.00021 -0.00263 -0.00284 -3.01992 D24 -0.92577 -0.00014 -0.00020 -0.00259 -0.00278 -0.92855 D25 1.17494 -0.00015 -0.00025 -0.00273 -0.00298 1.17196 D26 1.33527 -0.00028 0.00268 -0.00090 0.00178 1.33705 D27 -0.79707 -0.00029 0.00233 -0.00099 0.00134 -0.79573 D28 -2.84788 -0.00029 0.00226 -0.00094 0.00132 -2.84656 D29 -2.99534 0.00046 0.00291 -0.00089 0.00202 -2.99332 D30 1.15551 0.00045 0.00256 -0.00097 0.00158 1.15709 D31 -0.89531 0.00045 0.00249 -0.00093 0.00156 -0.89375 D32 -1.01424 -0.00016 0.00285 -0.00099 0.00186 -1.01238 D33 3.13660 -0.00017 0.00250 -0.00108 0.00143 3.13803 D34 1.08579 -0.00016 0.00244 -0.00103 0.00140 1.08719 D35 2.99378 0.00000 -0.00181 0.00175 -0.00006 2.99372 D36 -1.21562 0.00000 -0.00172 0.00177 0.00005 -1.21557 D37 0.89760 -0.00001 -0.00170 0.00160 -0.00010 0.89750 D38 -1.16131 0.00002 -0.00135 0.00194 0.00059 -1.16072 D39 0.91248 0.00002 -0.00126 0.00196 0.00070 0.91318 D40 3.02570 0.00001 -0.00125 0.00179 0.00055 3.02625 D41 0.91389 0.00000 -0.00131 0.00160 0.00028 0.91418 D42 2.98768 0.00000 -0.00122 0.00162 0.00039 2.98807 D43 -1.18228 -0.00001 -0.00121 0.00145 0.00024 -1.18204 D44 -3.10962 -0.00001 0.00043 -0.00011 0.00032 -3.10930 D45 -1.01423 -0.00001 0.00043 -0.00024 0.00019 -1.01405 D46 1.07949 -0.00002 0.00038 -0.00033 0.00005 1.07954 D47 0.98261 0.00001 0.00030 0.00007 0.00037 0.98297 D48 3.07799 0.00001 0.00029 -0.00006 0.00023 3.07822 D49 -1.11147 0.00000 0.00025 -0.00015 0.00009 -1.11138 D50 -1.08739 0.00001 0.00035 0.00025 0.00059 -1.08680 D51 1.00800 0.00001 0.00034 0.00012 0.00046 1.00845 D52 3.10172 0.00000 0.00029 0.00003 0.00032 3.10204 D53 1.15573 0.00002 0.00011 0.00036 0.00046 1.15619 D54 -1.97361 0.00002 0.00013 0.00004 0.00017 -1.97344 D55 -2.96185 -0.00001 -0.00030 0.00011 -0.00019 -2.96204 D56 0.19199 -0.00001 -0.00028 -0.00020 -0.00048 0.19152 D57 -0.88825 0.00000 -0.00018 0.00001 -0.00017 -0.88842 D58 2.26560 -0.00001 -0.00016 -0.00030 -0.00046 2.26515 D59 -3.12950 0.00000 0.00003 -0.00037 -0.00035 -3.12984 D60 0.01608 0.00000 -0.00003 -0.00025 -0.00027 0.01581 D61 0.00045 0.00000 0.00000 -0.00008 -0.00007 0.00038 D62 -3.13716 0.00000 -0.00005 0.00005 0.00000 -3.13716 D63 3.12943 0.00000 -0.00002 0.00039 0.00037 3.12980 D64 -0.01399 0.00000 0.00002 0.00036 0.00038 -0.01361 D65 -0.00031 0.00000 0.00000 0.00009 0.00009 -0.00022 D66 3.13946 0.00000 0.00004 0.00005 0.00010 3.13956 D67 -0.00027 0.00000 0.00000 -0.00002 -0.00001 -0.00028 D68 -3.13932 0.00000 -0.00002 0.00003 0.00001 -3.13931 D69 3.13739 0.00000 0.00006 -0.00014 -0.00009 3.13730 D70 -0.00167 0.00000 0.00004 -0.00010 -0.00006 -0.00173 D71 -0.00007 0.00000 -0.00002 0.00010 0.00009 0.00002 D72 -3.14044 0.00000 -0.00001 0.00009 0.00007 -3.14037 D73 3.13899 0.00000 0.00001 0.00006 0.00006 3.13905 D74 -0.00139 0.00000 0.00001 0.00004 0.00005 -0.00135 D75 0.00020 0.00000 0.00002 -0.00009 -0.00007 0.00013 D76 -3.14059 0.00000 -0.00002 0.00008 0.00006 -3.14053 D77 3.14058 0.00000 0.00002 -0.00007 -0.00006 3.14052 D78 -0.00021 0.00000 -0.00002 0.00010 0.00008 -0.00014 D79 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D80 -3.13980 0.00000 -0.00005 0.00003 -0.00003 -3.13983 D81 3.14078 0.00000 0.00003 -0.00017 -0.00015 3.14064 D82 0.00100 0.00000 -0.00002 -0.00014 -0.00016 0.00084 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.002153 0.001200 NO Predicted change in Energy=-3.107053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196733 0.321924 -0.064442 2 6 0 1.382833 0.787225 0.357006 3 6 0 2.110832 0.590962 1.674533 4 1 0 3.052138 1.155017 1.580961 5 6 0 2.487047 -0.871272 1.996818 6 1 0 3.038592 -1.325363 1.164529 7 1 0 3.120884 -0.923495 2.889414 8 1 0 1.606848 -1.495989 2.179666 9 14 0 1.325344 1.540967 3.158532 10 6 0 -0.245447 0.748077 3.860455 11 1 0 -0.542894 1.256393 4.785859 12 1 0 -1.079336 0.835544 3.156623 13 1 0 -0.116608 -0.314988 4.094567 14 6 0 0.930435 3.308203 2.603944 15 1 0 0.511047 3.893303 3.430765 16 1 0 1.823175 3.835556 2.247191 17 1 0 0.201280 3.303496 1.785847 18 6 0 2.641877 1.596638 4.525958 19 6 0 3.832292 2.328026 4.346284 20 6 0 4.820380 2.372946 5.330231 21 6 0 4.641596 1.681544 6.530251 22 6 0 3.472022 0.949176 6.735346 23 6 0 2.488415 0.909962 5.744310 24 1 0 1.585320 0.333067 5.929876 25 1 0 3.324129 0.408650 7.667164 26 1 0 5.408498 1.714836 7.299977 27 1 0 5.727727 2.948217 5.162775 28 1 0 3.995404 2.879520 3.421656 29 6 0 -0.750356 -0.625504 0.618125 30 1 0 -1.751066 -0.181195 0.711637 31 1 0 -0.874039 -1.542237 0.024640 32 1 0 -0.419583 -0.916668 1.616264 33 1 0 -0.120726 0.631705 -1.061296 34 1 0 1.889793 1.462404 -0.334006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341998 0.000000 3 C 2.600037 1.518018 0.000000 4 H 3.399226 2.102359 1.101349 0.000000 5 C 3.304247 2.580481 1.543869 2.144320 0.000000 6 H 3.507148 2.802973 2.189325 2.515131 1.096862 7 H 4.339008 3.515746 2.188543 2.457028 1.095994 8 H 3.213915 2.930074 2.205566 3.078172 1.094740 9 Si 3.625933 2.901720 1.929185 2.370549 2.918566 10 C 3.972650 3.863545 3.217917 4.029362 3.682656 11 H 4.994568 4.852142 4.143116 4.817250 4.635326 12 H 3.502488 3.728601 3.526129 4.433267 4.120371 13 H 4.219147 4.175231 3.411569 4.303496 3.389546 14 C 4.071421 3.407158 3.104922 3.191289 4.501072 15 H 5.006997 4.455976 4.068061 4.168589 5.353686 16 H 4.509387 3.613727 3.307276 3.023161 4.760004 17 H 3.509041 3.125584 3.319130 3.575658 4.764234 18 C 5.354942 4.429503 3.069856 3.006052 3.537103 19 C 6.057743 4.928312 3.622026 3.103483 4.191084 20 C 7.395087 6.250136 4.886844 4.320539 5.203944 21 C 8.068169 7.037634 5.583201 5.224852 5.631249 22 C 7.573512 6.713729 5.252903 5.175554 5.170866 23 C 6.272097 5.500947 4.099685 4.208481 4.149275 24 H 6.153060 5.595009 4.295418 4.662640 4.210996 25 H 8.340616 7.573002 6.116940 6.137826 5.872966 26 H 9.128931 8.079065 6.616896 6.210715 6.583792 27 H 8.050659 6.829598 5.550352 4.817026 5.925688 28 H 5.755353 4.538205 3.441155 2.692921 4.286460 29 C 1.503494 2.571863 3.283624 4.307698 3.527318 30 H 2.156235 3.299231 4.054338 5.060825 4.482131 31 H 2.151647 3.260419 4.022703 5.011205 3.954312 32 H 2.176862 2.781669 2.946073 4.043015 2.931787 33 H 1.091083 2.072789 3.530760 4.162023 4.290860 34 H 2.059081 1.091043 2.200567 2.261112 3.351939 6 7 8 9 10 6 H 0.000000 7 H 1.772991 0.000000 8 H 1.763379 1.767427 0.000000 9 Si 3.889359 3.061039 3.203205 0.000000 10 C 4.727798 3.881914 3.360339 1.894401 0.000000 11 H 5.710213 4.666014 4.357663 2.493891 1.096920 12 H 5.059178 4.561521 3.688641 2.506016 1.094715 13 H 4.422812 3.507711 2.834062 2.529814 1.096136 14 C 5.290196 4.773555 4.870093 1.893844 3.084764 15 H 6.225655 5.505075 5.640079 2.504132 3.263336 16 H 5.411513 4.974441 5.336358 2.518634 4.051462 17 H 5.464678 5.254465 5.016549 2.500858 3.321706 18 C 4.471540 3.042826 4.017550 1.899003 3.082141 19 C 4.909254 3.633313 4.926452 2.883575 4.400026 20 C 5.848532 4.439864 5.934770 4.198064 5.519334 21 C 6.356263 4.728053 6.183365 4.731361 5.646447 22 C 6.032859 4.292015 5.496538 4.213317 4.703724 23 C 5.125794 3.451378 4.390039 2.904677 3.324021 24 H 5.250801 3.630608 4.172527 3.034297 2.794001 25 H 6.735918 4.964153 6.057172 5.060143 5.229543 26 H 7.245894 5.625570 7.139995 5.818414 6.688201 27 H 6.440567 5.191719 6.755112 5.037689 6.497343 28 H 4.867356 3.938399 5.137394 2.998362 4.766593 29 C 3.891591 4.498227 2.958473 3.931386 3.557297 30 H 4.945205 5.387914 3.893504 4.291554 3.611854 31 H 4.081061 4.954713 3.286499 4.915762 4.511556 32 H 3.511419 3.762428 2.181617 3.385754 2.799659 33 H 4.331940 5.341796 4.244458 4.552452 4.924705 34 H 3.367045 4.195060 3.892389 3.538728 4.760569 11 12 13 14 15 11 H 0.000000 12 H 1.766153 0.000000 13 H 1.768853 1.769267 0.000000 14 C 3.337871 3.233989 4.055339 0.000000 15 H 3.146485 3.457508 4.306309 1.096295 0.000000 16 H 4.323795 4.272202 4.939896 1.096521 1.768011 17 H 3.707357 3.099966 4.304029 1.095888 1.774706 18 C 3.213422 4.037545 3.383733 3.090733 3.318819 19 C 4.525912 5.269430 4.758435 3.523815 3.784037 20 C 5.505246 6.472621 5.755493 4.841386 4.948718 21 C 5.486582 6.695233 5.706067 5.642218 5.617840 22 C 4.473749 5.790944 4.631424 5.393808 5.324990 23 C 3.198042 4.408005 3.317875 4.247442 4.261784 24 H 2.586618 3.878634 2.585515 4.510225 4.480502 25 H 4.896371 6.318048 5.012562 6.306614 6.164683 26 H 6.476884 7.748066 6.702361 6.681661 6.610715 27 H 6.505768 7.404332 6.778335 5.448965 5.577347 28 H 5.009165 5.477323 5.250365 3.201008 3.628854 29 C 4.577618 2.947349 3.547353 4.716205 5.470073 30 H 4.486159 2.731838 3.759464 4.790321 5.395586 31 H 5.532738 3.937678 4.317887 5.782362 6.562412 32 H 3.844962 2.424506 2.568229 4.543963 5.224396 33 H 5.895565 4.330280 5.242058 4.658601 5.587107 34 H 5.672162 4.625276 5.176584 3.599846 4.688679 16 17 18 19 20 16 H 0.000000 17 H 1.768182 0.000000 18 C 3.297849 4.046985 0.000000 19 C 3.273437 4.548805 1.408652 0.000000 20 C 4.541762 5.896157 2.448547 1.395165 0.000000 21 C 5.561283 6.697499 2.832538 2.417152 1.396441 22 C 5.585107 6.382642 2.447395 2.781842 2.412372 23 C 4.607764 5.160370 1.406931 2.402372 2.783854 24 H 5.087845 5.283179 2.164234 3.396544 3.871213 25 H 6.585792 7.261006 3.426946 3.869170 3.399776 26 H 6.548484 7.748844 3.919610 3.403635 2.158446 27 H 4.953133 6.486253 3.428523 2.154986 1.087316 28 H 2.648009 4.153432 2.167327 1.088893 2.140061 29 C 5.401664 4.207877 5.631724 6.604785 7.888456 30 H 5.591727 4.136261 6.083394 7.119041 8.428461 31 H 6.413685 5.266811 6.517366 7.470281 8.712311 32 H 5.292605 4.268960 4.914831 6.004956 7.216115 33 H 4.998949 3.917701 6.307176 6.909832 8.264264 34 H 3.506973 3.276351 4.919644 5.140789 6.442127 21 22 23 24 25 21 C 0.000000 22 C 1.395110 0.000000 23 C 2.418519 1.396844 0.000000 24 H 3.394063 2.141966 1.087576 0.000000 25 H 2.156049 1.087347 2.155713 2.459135 0.000000 26 H 1.087072 2.157541 3.405115 4.289890 2.487075 27 H 2.157343 3.399610 3.871151 4.958527 4.301005 28 H 3.393534 3.870491 3.397778 4.310927 4.957837 29 C 8.327596 7.597927 6.255003 5.881236 8.207305 30 H 8.842635 8.052544 6.670204 6.214978 8.630462 31 H 9.118002 8.374304 7.073471 6.666110 8.935253 32 H 7.517547 6.695593 5.369711 4.918203 7.237765 33 H 9.022940 8.590474 7.293923 7.202517 9.386309 34 H 7.398544 7.262409 6.132655 6.372152 8.196733 26 27 28 29 30 26 H 0.000000 27 H 2.488125 0.000000 28 H 4.288904 2.457063 0.000000 29 C 9.383807 8.682792 6.532015 0.000000 30 H 9.912644 9.248686 7.052241 1.098898 0.000000 31 H 10.149351 9.494626 7.402914 1.099054 1.758856 32 H 8.555463 8.081119 6.096113 1.091086 1.769779 33 H 10.082478 8.849276 6.487839 2.190311 2.542068 34 H 8.409679 6.866729 4.532859 3.498042 4.129243 31 32 33 34 31 H 0.000000 32 H 1.769501 0.000000 33 H 2.544163 3.107427 0.000000 34 H 4.098203 3.846655 2.293730 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1932292 0.3280196 0.3255684 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.2565634249 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000335 -0.000228 -0.000158 Rot= 1.000000 -0.000010 -0.000005 -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) = -796.934853205 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 0.001760599 -0.003184385 -0.001465532 2 6 -0.002442714 0.004406372 0.002013011 3 6 -0.001017396 0.001822749 0.000818154 4 1 0.001691960 -0.003054764 -0.001389407 5 6 -0.000000808 -0.000002815 0.000016795 6 1 -0.000005389 -0.000002652 -0.000002409 7 1 -0.000007801 -0.000001211 -0.000003043 8 1 0.000002737 -0.000001916 -0.000006990 9 14 0.000013911 0.000004852 0.000002755 10 6 0.000002411 -0.000005267 0.000007311 11 1 0.000002092 0.000006278 0.000000240 12 1 0.000002159 0.000004574 0.000000369 13 1 -0.000002793 0.000003438 0.000000537 14 6 -0.000004017 -0.000001974 0.000009928 15 1 0.000006738 0.000000660 0.000000384 16 1 0.000004461 0.000000347 -0.000001433 17 1 0.000003573 0.000005510 -0.000000447 18 6 -0.000023118 -0.000018720 0.000017969 19 6 0.000034676 0.000005853 0.000012495 20 6 -0.000008269 0.000004798 -0.000031921 21 6 -0.000016145 -0.000024180 0.000020131 22 6 0.000034492 0.000007747 0.000009784 23 6 -0.000010646 0.000007566 -0.000034173 24 1 0.000001926 -0.000001867 0.000005847 25 1 -0.000002800 -0.000004184 -0.000002205 26 1 0.000005579 -0.000003376 -0.000004522 27 1 0.000004578 -0.000006355 0.000000434 28 1 -0.000000366 -0.000002050 -0.000002540 29 6 0.000011225 0.000010389 0.000007303 30 1 -0.000007669 0.000004205 -0.000000654 31 1 -0.000009657 0.000002128 0.000000033 32 1 -0.000007609 0.000002584 -0.000003785 33 1 -0.000004273 0.000006334 0.000004081 34 1 -0.000011646 0.000009330 0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406372 RMS 0.000792022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944600 RMS 0.000355066 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= -3.09D-07 DEPred=-3.11D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.06D-02 DXMaxT set to 7.06D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00106 0.00110 0.00123 0.00172 0.00220 Eigenvalues --- 0.00244 0.01025 0.01288 0.01848 0.01991 Eigenvalues --- 0.02070 0.02137 0.02143 0.02254 0.02356 Eigenvalues --- 0.02373 0.02481 0.02573 0.02788 0.02966 Eigenvalues --- 0.03343 0.03552 0.03810 0.04514 0.04709 Eigenvalues --- 0.05031 0.05076 0.05318 0.05462 0.05601 Eigenvalues --- 0.06903 0.07073 0.08409 0.09083 0.11423 Eigenvalues --- 0.11871 0.12513 0.13281 0.13630 0.14181 Eigenvalues --- 0.14747 0.14854 0.15123 0.15315 0.15443 Eigenvalues --- 0.15799 0.15893 0.15986 0.16001 0.16064 Eigenvalues --- 0.16109 0.16283 0.16386 0.16678 0.17243 Eigenvalues --- 0.17639 0.18849 0.19751 0.19950 0.20108 Eigenvalues --- 0.20461 0.21953 0.22013 0.23260 0.27455 Eigenvalues --- 0.28469 0.32460 0.33445 0.33685 0.33803 Eigenvalues --- 0.33850 0.33986 0.34054 0.34083 0.34167 Eigenvalues --- 0.34195 0.34241 0.34365 0.34548 0.34668 Eigenvalues --- 0.34776 0.34977 0.35122 0.35129 0.35145 Eigenvalues --- 0.35160 0.35177 0.39547 0.41037 0.41410 Eigenvalues --- 0.42427 0.45604 0.45727 0.46661 0.60929 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.11772185D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99452 0.05554 -0.09538 0.04532 Iteration 1 RMS(Cart)= 0.00086588 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53601 0.00001 -0.00001 0.00001 0.00000 2.53601 R2 2.84119 0.00000 0.00001 -0.00002 -0.00002 2.84118 R3 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R4 2.86864 0.00001 0.00001 0.00001 0.00002 2.86865 R5 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R6 2.08125 0.00000 0.00001 -0.00001 0.00001 2.08125 R7 2.91749 0.00001 -0.00002 0.00002 0.00001 2.91750 R8 3.64563 0.00001 -0.00001 0.00003 0.00003 3.64566 R9 2.07277 0.00000 0.00000 0.00000 0.00001 2.07277 R10 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 R11 2.06876 0.00000 -0.00001 -0.00001 -0.00002 2.06874 R12 3.57990 0.00000 0.00000 0.00000 0.00001 3.57991 R13 3.57885 0.00000 0.00001 -0.00002 -0.00001 3.57884 R14 3.58860 0.00000 -0.00001 0.00000 -0.00001 3.58859 R15 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R16 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R17 2.07140 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07170 0.00000 -0.00001 0.00000 -0.00001 2.07169 R19 2.07212 0.00000 0.00000 0.00000 0.00001 2.07213 R20 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R21 2.66197 0.00002 0.00001 0.00005 0.00006 2.66202 R22 2.65871 -0.00002 -0.00001 -0.00005 -0.00005 2.65866 R23 2.63648 -0.00002 0.00000 -0.00005 -0.00005 2.63643 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63889 0.00002 0.00000 0.00005 0.00005 2.63894 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63638 -0.00002 0.00000 -0.00005 -0.00005 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63965 0.00002 0.00000 0.00005 0.00005 2.63971 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 R33 2.07691 0.00000 0.00000 0.00001 0.00001 2.07692 R34 2.06185 -0.00001 0.00000 0.00000 -0.00001 2.06185 A1 2.25578 0.00001 -0.00001 0.00001 0.00001 2.25579 A2 2.03268 0.00000 -0.00001 0.00001 0.00000 2.03268 A3 1.99370 0.00000 0.00001 -0.00001 0.00000 1.99371 A4 2.28049 0.00005 0.00005 0.00003 0.00007 2.28056 A5 2.01124 0.00005 0.00000 -0.00007 -0.00007 2.01118 A6 1.98982 -0.00003 -0.00005 0.00003 -0.00002 1.98980 A7 1.84411 0.00003 -0.00003 0.00001 -0.00002 1.84410 A8 2.00479 -0.00031 0.00006 0.00002 0.00008 2.00487 A9 1.99184 0.00038 0.00002 0.00007 0.00009 1.99193 A10 1.86976 -0.00101 0.00006 -0.00005 0.00000 1.86976 A11 1.73265 0.00104 -0.00014 0.00004 -0.00010 1.73255 A12 1.98782 -0.00006 0.00000 -0.00009 -0.00009 1.98773 A13 1.93503 0.00000 -0.00002 0.00001 0.00000 1.93503 A14 1.93485 0.00000 -0.00002 0.00003 0.00001 1.93486 A15 1.95996 0.00001 0.00002 0.00000 0.00002 1.95998 A16 1.88330 0.00000 0.00002 -0.00002 0.00000 1.88330 A17 1.87003 -0.00001 -0.00001 -0.00004 -0.00005 1.86998 A18 1.87734 0.00000 0.00001 0.00001 0.00002 1.87736 A19 2.00041 0.00000 0.00006 -0.00011 -0.00005 2.00036 A20 1.89564 0.00000 -0.00001 0.00009 0.00008 1.89572 A21 1.86092 0.00000 0.00000 0.00002 0.00002 1.86094 A22 1.90304 0.00000 -0.00004 0.00007 0.00003 1.90307 A23 1.89685 0.00000 0.00002 -0.00002 0.00000 1.89686 A24 1.90506 0.00000 -0.00004 -0.00005 -0.00009 1.90496 A25 1.92141 0.00000 -0.00001 0.00003 0.00001 1.92143 A26 1.93901 0.00000 -0.00002 -0.00003 -0.00005 1.93896 A27 1.96881 0.00000 0.00003 -0.00003 0.00000 1.96881 A28 1.87426 0.00000 0.00000 0.00000 -0.00001 1.87425 A29 1.87665 0.00000 0.00001 0.00003 0.00004 1.87669 A30 1.88004 0.00000 0.00000 0.00001 0.00001 1.88005 A31 1.93579 0.00000 -0.00001 0.00000 -0.00001 1.93578 A32 1.95442 0.00000 -0.00002 -0.00004 -0.00005 1.95437 A33 1.93194 0.00001 0.00003 0.00005 0.00008 1.93202 A34 1.87565 0.00000 0.00000 -0.00001 -0.00001 1.87564 A35 1.88681 0.00000 0.00001 0.00002 0.00002 1.88683 A36 1.87642 0.00000 -0.00001 -0.00003 -0.00004 1.87639 A37 2.10510 -0.00001 -0.00003 -0.00004 -0.00007 2.10503 A38 2.13369 0.00001 0.00003 0.00005 0.00008 2.13376 A39 2.04434 0.00000 0.00000 -0.00001 -0.00001 2.04433 A40 2.12382 0.00000 0.00000 0.00000 0.00001 2.12383 A41 2.09193 0.00000 0.00000 -0.00003 -0.00003 2.09190 A42 2.06743 0.00000 -0.00001 0.00003 0.00002 2.06745 A43 2.09375 0.00000 -0.00001 0.00000 0.00000 2.09375 A44 2.09372 0.00000 0.00000 0.00002 0.00003 2.09375 A45 2.09571 0.00000 0.00000 -0.00002 -0.00002 2.09569 A46 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A47 2.09785 0.00000 0.00000 -0.00003 -0.00003 2.09782 A48 2.09834 0.00000 0.00000 0.00003 0.00003 2.09837 A49 2.09528 0.00000 0.00001 0.00000 0.00001 2.09528 A50 2.09551 0.00000 0.00000 0.00003 0.00003 2.09554 A51 2.09240 -0.00001 0.00000 -0.00004 -0.00004 2.09236 A52 2.12219 0.00000 -0.00001 0.00000 0.00000 2.12219 A53 2.09119 0.00001 0.00000 0.00004 0.00004 2.09123 A54 2.06981 -0.00001 0.00000 -0.00004 -0.00004 2.06977 A55 1.93637 0.00000 0.00000 -0.00004 -0.00005 1.93633 A56 1.92981 0.00000 0.00002 0.00003 0.00005 1.92986 A57 1.97415 0.00001 -0.00004 0.00007 0.00003 1.97418 A58 1.85534 0.00000 0.00001 -0.00005 -0.00004 1.85530 A59 1.88191 0.00000 0.00001 -0.00001 0.00000 1.88191 A60 1.88128 0.00000 0.00000 0.00000 0.00000 1.88129 D1 -0.07835 0.00075 -0.00011 0.00016 0.00005 -0.07830 D2 3.12906 -0.00075 0.00002 0.00035 0.00037 3.12943 D3 3.11495 0.00075 -0.00003 -0.00016 -0.00020 3.11476 D4 0.03918 -0.00075 0.00010 0.00003 0.00013 0.03931 D5 2.17650 0.00000 0.00061 -0.00058 0.00003 2.17653 D6 -2.05258 0.00000 0.00063 -0.00065 -0.00002 -2.05260 D7 0.05917 0.00000 0.00062 -0.00058 0.00004 0.05920 D8 -1.01585 0.00000 0.00053 -0.00026 0.00027 -1.01559 D9 1.03825 0.00000 0.00055 -0.00033 0.00022 1.03846 D10 -3.13319 0.00000 0.00054 -0.00026 0.00028 -3.13291 D11 3.14159 -0.00294 0.00000 0.00000 0.00000 3.14159 D12 1.08482 -0.00154 -0.00008 0.00004 -0.00003 1.08479 D13 -1.25675 -0.00153 -0.00017 0.00008 -0.00009 -1.25683 D14 -0.06518 -0.00145 -0.00013 -0.00020 -0.00032 -0.06550 D15 -2.12194 -0.00005 -0.00021 -0.00015 -0.00036 -2.12230 D16 1.81967 -0.00004 -0.00030 -0.00011 -0.00041 1.81926 D17 0.91985 -0.00034 0.00002 0.00066 0.00068 0.92053 D18 3.01122 -0.00034 0.00003 0.00066 0.00069 3.01191 D19 -1.17145 -0.00033 0.00004 0.00070 0.00074 -1.17072 D20 -1.12237 0.00049 -0.00001 0.00066 0.00066 -1.12172 D21 0.96899 0.00049 0.00000 0.00067 0.00067 0.96966 D22 3.06951 0.00049 0.00001 0.00070 0.00071 3.07022 D23 -3.01992 -0.00015 0.00013 0.00069 0.00081 -3.01911 D24 -0.92855 -0.00015 0.00013 0.00070 0.00083 -0.92773 D25 1.17196 -0.00015 0.00014 0.00073 0.00087 1.17283 D26 1.33705 -0.00029 0.00021 0.00047 0.00069 1.33773 D27 -0.79573 -0.00029 0.00022 0.00039 0.00062 -0.79511 D28 -2.84656 -0.00029 0.00028 0.00040 0.00067 -2.84589 D29 -2.99332 0.00045 0.00011 0.00054 0.00065 -2.99268 D30 1.15709 0.00045 0.00012 0.00046 0.00058 1.15767 D31 -0.89375 0.00045 0.00017 0.00046 0.00063 -0.89311 D32 -1.01238 -0.00016 0.00010 0.00046 0.00056 -1.01182 D33 3.13803 -0.00016 0.00011 0.00038 0.00049 3.13852 D34 1.08719 -0.00016 0.00016 0.00039 0.00055 1.08774 D35 2.99372 0.00000 0.00025 0.00009 0.00033 2.99405 D36 -1.21557 0.00000 0.00022 0.00008 0.00030 -1.21527 D37 0.89750 0.00000 0.00022 0.00005 0.00027 0.89778 D38 -1.16072 0.00000 0.00025 0.00018 0.00043 -1.16029 D39 0.91318 0.00000 0.00022 0.00017 0.00039 0.91357 D40 3.02625 0.00000 0.00023 0.00014 0.00037 3.02662 D41 0.91418 0.00000 0.00019 0.00014 0.00033 0.91451 D42 2.98807 0.00000 0.00017 0.00014 0.00030 2.98837 D43 -1.18204 0.00000 0.00017 0.00010 0.00027 -1.18176 D44 -3.10930 0.00000 0.00018 0.00011 0.00029 -3.10901 D45 -1.01405 0.00000 0.00016 0.00007 0.00023 -1.01382 D46 1.07954 0.00000 0.00016 0.00005 0.00021 1.07975 D47 0.98297 0.00000 0.00014 0.00014 0.00027 0.98325 D48 3.07822 0.00000 0.00012 0.00010 0.00022 3.07844 D49 -1.11138 0.00000 0.00012 0.00008 0.00020 -1.11118 D50 -1.08680 0.00000 0.00015 0.00016 0.00031 -1.08649 D51 1.00845 0.00000 0.00013 0.00012 0.00025 1.00871 D52 3.10204 0.00000 0.00013 0.00010 0.00023 3.10227 D53 1.15619 0.00000 -0.00043 -0.00012 -0.00055 1.15564 D54 -1.97344 0.00000 -0.00049 -0.00018 -0.00067 -1.97411 D55 -2.96204 0.00000 -0.00035 -0.00025 -0.00059 -2.96264 D56 0.19152 0.00000 -0.00041 -0.00031 -0.00072 0.19080 D57 -0.88842 0.00000 -0.00040 -0.00021 -0.00061 -0.88902 D58 2.26515 0.00000 -0.00046 -0.00027 -0.00073 2.26442 D59 -3.12984 0.00000 -0.00005 -0.00008 -0.00013 -3.12997 D60 0.01581 0.00000 -0.00007 -0.00002 -0.00010 0.01571 D61 0.00038 0.00000 0.00001 -0.00002 -0.00001 0.00036 D62 -3.13716 0.00000 -0.00002 0.00004 0.00002 -3.13714 D63 3.12980 0.00000 0.00007 0.00007 0.00013 3.12993 D64 -0.01361 0.00000 0.00008 0.00004 0.00011 -0.01349 D65 -0.00022 0.00000 0.00001 0.00001 0.00001 -0.00021 D66 3.13956 0.00000 0.00002 -0.00002 0.00000 3.13955 D67 -0.00028 0.00000 -0.00001 0.00001 0.00000 -0.00028 D68 -3.13931 0.00000 -0.00002 0.00002 0.00000 -3.13932 D69 3.13730 0.00000 0.00002 -0.00005 -0.00003 3.13727 D70 -0.00173 0.00000 0.00000 -0.00004 -0.00003 -0.00176 D71 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D72 -3.14037 0.00000 0.00000 0.00001 0.00000 -3.14037 D73 3.13905 0.00000 0.00001 0.00001 0.00001 3.13906 D74 -0.00135 0.00000 0.00001 0.00000 0.00001 -0.00134 D75 0.00013 0.00000 0.00002 -0.00003 -0.00001 0.00012 D76 -3.14053 0.00000 0.00000 0.00002 0.00002 -3.14051 D77 3.14052 0.00000 0.00002 -0.00002 0.00000 3.14052 D78 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D79 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 D80 -3.13983 0.00000 -0.00003 0.00004 0.00001 -3.13981 D81 3.14064 0.00000 0.00000 -0.00003 -0.00003 3.14060 D82 0.00084 0.00000 -0.00001 0.00000 -0.00001 0.00082 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002943 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-2.801419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197106 0.322454 -0.064934 2 6 0 1.383184 0.787333 0.357044 3 6 0 2.110765 0.590598 1.674740 4 1 0 3.052230 1.154457 1.581546 5 6 0 2.486550 -0.871771 1.996927 6 1 0 3.038835 -1.325655 1.165012 7 1 0 3.119536 -0.924339 2.890102 8 1 0 1.606144 -1.496487 2.178704 9 14 0 1.325287 1.540515 3.158817 10 6 0 -0.245248 0.747272 3.860923 11 1 0 -0.542913 1.255741 4.786172 12 1 0 -1.079123 0.834297 3.157017 13 1 0 -0.116056 -0.315692 4.095290 14 6 0 0.930012 3.307714 2.604385 15 1 0 0.510902 3.892770 3.431374 16 1 0 1.822611 3.835116 2.247340 17 1 0 0.200596 3.303031 1.786520 18 6 0 2.641957 1.596507 4.526093 19 6 0 3.832494 2.327628 4.345900 20 6 0 4.820660 2.372957 5.329711 21 6 0 4.641875 1.682249 6.530160 22 6 0 3.472233 0.950180 6.735762 23 6 0 2.488511 0.910547 5.744817 24 1 0 1.585360 0.333883 5.930835 25 1 0 3.324299 0.410208 7.667894 26 1 0 5.408867 1.715882 7.299782 27 1 0 5.728088 2.947987 5.161869 28 1 0 3.995569 2.878590 3.420945 29 6 0 -0.750494 -0.624854 0.617071 30 1 0 -1.751110 -0.180251 0.710269 31 1 0 -0.874269 -1.541433 0.023361 32 1 0 -0.420217 -0.916323 1.615282 33 1 0 -0.120012 0.632733 -1.061740 34 1 0 1.890359 1.462800 -0.333529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341998 0.000000 3 C 2.600088 1.518026 0.000000 4 H 3.399244 2.102357 1.101353 0.000000 5 C 3.304390 2.580554 1.543872 2.144326 0.000000 6 H 3.507770 2.803339 2.189329 2.514884 1.096865 7 H 4.339046 3.515838 2.188551 2.457283 1.095991 8 H 3.213696 2.929845 2.205572 3.078193 1.094728 9 Si 3.626160 2.901822 1.929198 2.370476 2.918500 10 C 3.973474 3.864009 3.217879 4.029233 3.682187 11 H 4.995186 4.852467 4.143119 4.817150 4.635066 12 H 3.503100 3.728943 3.525893 4.433135 4.119526 13 H 4.220517 4.175987 3.411621 4.303287 3.389086 14 C 4.071142 3.407086 3.105019 3.191633 4.501101 15 H 5.006974 4.456021 4.068128 4.168761 5.353660 16 H 4.508622 3.613212 3.307235 3.023438 4.760074 17 H 3.508808 3.125805 3.319418 3.576339 4.764328 18 C 5.355187 4.429474 3.069891 3.005675 3.537404 19 C 6.057410 4.927738 3.621701 3.102707 4.191109 20 C 7.394864 6.249630 4.886630 4.319818 5.204208 21 C 8.068474 7.037565 5.583308 5.224396 5.631931 22 C 7.574296 6.714067 5.253269 5.175332 5.171811 23 C 6.272925 5.501366 4.100072 4.208336 4.150101 24 H 6.154398 5.595859 4.296080 4.662763 4.212051 25 H 8.341682 7.573551 6.117442 6.137715 5.874109 26 H 9.129246 8.078982 6.617011 6.210246 6.584539 27 H 8.050134 6.828834 5.549989 4.816189 5.925789 28 H 5.754434 4.537115 3.440440 2.691823 4.286044 29 C 1.503485 2.571860 3.283716 4.307769 3.527524 30 H 2.156199 3.299209 4.054441 5.060893 4.482348 31 H 2.151677 3.260458 4.022815 5.011303 3.954556 32 H 2.176874 2.781701 2.946221 4.043162 2.932053 33 H 1.091082 2.072787 3.530788 4.162004 4.291053 34 H 2.059038 1.091042 2.200558 2.261091 3.352117 6 7 8 9 10 6 H 0.000000 7 H 1.772993 0.000000 8 H 1.763338 1.767426 0.000000 9 Si 3.889272 3.060562 3.203574 0.000000 10 C 4.727596 3.880534 3.360352 1.894405 0.000000 11 H 5.710107 4.664907 4.357992 2.493903 1.096919 12 H 5.058760 4.559910 3.687859 2.505979 1.094716 13 H 4.422657 3.505992 2.834351 2.529813 1.096135 14 C 5.290278 4.773460 4.870186 1.893840 3.084800 15 H 6.225657 5.504769 5.640286 2.504119 3.263501 16 H 5.411488 4.974693 5.336438 2.518594 4.051479 17 H 5.465035 5.254403 5.016447 2.500918 3.321721 18 C 4.471399 3.042895 4.018676 1.898999 3.082143 19 C 4.908607 3.633586 4.927193 2.883539 4.400081 20 C 5.848021 4.440459 5.935871 4.198020 5.519386 21 C 6.356260 4.728831 6.185079 4.731364 5.646502 22 C 6.033284 4.292705 5.498658 4.213360 4.703779 23 C 5.126214 3.451724 4.391986 2.904711 3.324027 24 H 5.251640 3.630823 4.174826 3.034416 2.794021 25 H 6.736630 4.964900 6.059599 5.060179 5.229561 26 H 7.245923 5.626463 7.141811 5.818417 6.688272 27 H 6.439796 5.192339 6.755964 5.037644 6.497412 28 H 4.866236 3.938464 5.137491 2.998260 4.766617 29 C 3.892348 4.498165 2.958409 3.931687 3.558170 30 H 4.945939 5.387812 3.893575 4.291927 3.613106 31 H 4.081950 4.954744 3.286331 4.916049 4.512285 32 H 3.512170 3.762324 2.181782 3.386051 2.800190 33 H 4.332669 5.341928 4.244252 4.552588 4.925587 34 H 3.367507 4.195366 3.892232 3.538619 4.760905 11 12 13 14 15 11 H 0.000000 12 H 1.766149 0.000000 13 H 1.768877 1.769274 0.000000 14 C 3.337709 3.234165 4.055383 0.000000 15 H 3.146415 3.457992 4.306393 1.096291 0.000000 16 H 4.323720 4.272293 4.939895 1.096525 1.768005 17 H 3.707036 3.100095 4.304166 1.095889 1.774718 18 C 3.213590 4.037545 3.383597 3.090622 3.318528 19 C 4.526253 5.269484 4.758255 3.523895 3.784045 20 C 5.505590 6.472674 5.755327 4.841313 4.948488 21 C 5.486842 6.695292 5.705985 5.641965 5.617278 22 C 4.473887 5.791000 4.631451 5.393434 5.324218 23 C 3.198076 4.408008 3.317886 4.247075 4.261058 24 H 2.586430 3.878653 2.585728 4.509814 4.479670 25 H 4.896384 6.318068 5.012631 6.306130 6.163728 26 H 6.477164 7.748142 6.702301 6.681379 6.610105 27 H 6.506174 7.404407 6.778142 5.449005 5.577299 28 H 5.009522 5.477343 5.250109 3.201336 3.629266 29 C 4.578333 2.947617 3.549099 4.715783 5.469950 30 H 4.487182 2.732664 3.761664 4.789780 5.395425 31 H 5.533385 3.937748 4.319483 5.781985 6.562303 32 H 3.845447 2.424000 2.569769 4.543560 5.224227 33 H 5.896190 4.331100 5.243518 4.658170 5.586946 34 H 5.672303 4.625662 5.177178 3.599627 4.688512 16 17 18 19 20 16 H 0.000000 17 H 1.768164 0.000000 18 C 3.297789 4.046940 0.000000 19 C 3.273545 4.548902 1.408682 0.000000 20 C 4.541720 5.896120 2.448555 1.395139 0.000000 21 C 5.561082 6.697314 2.832545 2.417149 1.396467 22 C 5.584804 6.382359 2.447393 2.781833 2.412370 23 C 4.607481 5.160102 1.406903 2.402370 2.783860 24 H 5.087539 5.282873 2.164236 3.396564 3.871219 25 H 6.585398 7.260613 3.426924 3.869161 3.399791 26 H 6.548248 7.748625 3.919617 3.403617 2.158451 27 H 4.953204 6.486309 3.428544 2.154978 1.087316 28 H 2.648403 4.153711 2.167338 1.088895 2.140053 29 C 5.400924 4.207192 5.632372 6.604929 7.888828 30 H 5.590818 4.135302 6.084112 7.119262 8.428895 31 H 6.412997 5.266203 6.518060 7.470448 8.712751 32 H 5.292065 4.268217 4.915694 6.005418 7.216865 33 H 4.997905 3.917380 6.307234 6.909235 8.263732 34 H 3.506189 3.276638 4.919217 5.139734 6.441067 21 22 23 24 25 21 C 0.000000 22 C 1.395084 0.000000 23 C 2.418526 1.396872 0.000000 24 H 3.394049 2.141966 1.087577 0.000000 25 H 2.156046 1.087348 2.155714 2.459087 0.000000 26 H 1.087072 2.157538 3.405138 4.289889 2.487111 27 H 2.157353 3.399596 3.871156 4.958532 4.301010 28 H 3.393547 3.870485 3.397764 4.310938 4.957831 29 C 8.328565 7.599377 6.256388 5.883152 8.209104 30 H 8.843658 8.054051 6.671649 6.216967 8.632320 31 H 9.119123 8.375950 7.074995 6.668196 8.937324 32 H 7.518869 6.697337 5.371333 4.920300 7.239834 33 H 9.022971 8.591043 7.294572 7.203729 9.387188 34 H 7.397920 7.262229 6.132622 6.372576 8.196761 26 27 28 29 30 26 H 0.000000 27 H 2.488102 0.000000 28 H 4.288901 2.457083 0.000000 29 C 9.384850 8.682880 6.531535 0.000000 30 H 9.913742 9.248839 7.051850 1.098904 0.000000 31 H 10.150577 9.494750 7.402399 1.099058 1.758837 32 H 8.556885 8.081636 6.095979 1.091083 1.769781 33 H 10.082498 8.848389 6.486628 2.190306 2.541936 34 H 8.409006 6.865373 4.531274 3.498005 4.129095 31 32 33 34 31 H 0.000000 32 H 1.769502 0.000000 33 H 2.544277 3.107433 0.000000 34 H 4.098286 3.846667 2.293664 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1933604 0.3279991 0.3255275 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.2432627207 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000040 -0.000145 0.000101 Rot= 1.000000 0.000003 -0.000006 -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) = -796.934853233 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 0.001757961 -0.003179877 -0.001455369 2 6 -0.002445441 0.004421120 0.002020250 3 6 -0.001012909 0.001826833 0.000823584 4 1 0.001692339 -0.003060025 -0.001393238 5 6 0.000001729 -0.000000026 0.000001083 6 1 -0.000004239 -0.000001016 -0.000001175 7 1 -0.000002936 -0.000001746 -0.000002067 8 1 -0.000006471 -0.000001445 -0.000000026 9 14 -0.000000262 -0.000000646 0.000002524 10 6 0.000003360 0.000000761 0.000000063 11 1 0.000001270 0.000003258 0.000001254 12 1 -0.000000656 0.000003178 0.000002047 13 1 -0.000002114 0.000003154 0.000000516 14 6 -0.000000201 0.000000716 0.000001421 15 1 0.000004762 0.000001110 0.000001522 16 1 0.000003834 -0.000000021 0.000000893 17 1 0.000002637 0.000002731 0.000001669 18 6 -0.000004625 -0.000006815 0.000004251 19 6 0.000013091 0.000000647 0.000004936 20 6 -0.000001524 -0.000001873 -0.000011884 21 6 -0.000002956 -0.000011743 0.000005815 22 6 0.000012560 0.000000902 0.000003580 23 6 -0.000002586 0.000001425 -0.000013107 24 1 0.000001392 -0.000001061 0.000002206 25 1 0.000000245 -0.000004186 -0.000001734 26 1 0.000004124 -0.000004835 -0.000002975 27 1 0.000003974 -0.000005609 -0.000000834 28 1 0.000001705 -0.000003116 -0.000001355 29 6 0.000001835 0.000004561 0.000001940 30 1 -0.000004724 0.000004106 0.000001283 31 1 -0.000006778 0.000002752 0.000000976 32 1 -0.000003585 0.000002602 0.000000616 33 1 -0.000002395 0.000002916 0.000002803 34 1 -0.000002416 0.000001267 -0.000001468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421120 RMS 0.000792984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002948246 RMS 0.000355470 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= -2.85D-08 DEPred=-2.80D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.66D-03 DXMaxT set to 7.06D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00109 0.00111 0.00134 0.00172 0.00226 Eigenvalues --- 0.00248 0.01015 0.01296 0.01868 0.01992 Eigenvalues --- 0.02070 0.02137 0.02143 0.02254 0.02359 Eigenvalues --- 0.02374 0.02481 0.02573 0.02781 0.02967 Eigenvalues --- 0.03329 0.03561 0.03795 0.04514 0.04692 Eigenvalues --- 0.04977 0.05064 0.05316 0.05456 0.05599 Eigenvalues --- 0.06899 0.07076 0.08426 0.09021 0.11265 Eigenvalues --- 0.11849 0.12510 0.13273 0.13628 0.14227 Eigenvalues --- 0.14749 0.14859 0.14980 0.15133 0.15443 Eigenvalues --- 0.15764 0.15865 0.15988 0.15997 0.16062 Eigenvalues --- 0.16106 0.16277 0.16392 0.16713 0.17261 Eigenvalues --- 0.17527 0.18700 0.19753 0.19884 0.20079 Eigenvalues --- 0.20350 0.21963 0.22011 0.23248 0.27494 Eigenvalues --- 0.28422 0.32399 0.33413 0.33717 0.33801 Eigenvalues --- 0.33839 0.33985 0.34057 0.34084 0.34169 Eigenvalues --- 0.34197 0.34257 0.34381 0.34545 0.34669 Eigenvalues --- 0.34757 0.34984 0.35118 0.35129 0.35145 Eigenvalues --- 0.35160 0.35177 0.39279 0.40494 0.41411 Eigenvalues --- 0.41763 0.45536 0.45716 0.46661 0.60798 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.03672682D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97351 0.05439 -0.04958 0.01526 0.00643 Iteration 1 RMS(Cart)= 0.00033492 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53601 0.00000 0.00000 0.00001 0.00001 2.53601 R2 2.84118 0.00000 -0.00001 0.00001 0.00000 2.84118 R3 2.06185 0.00000 0.00000 -0.00001 -0.00001 2.06184 R4 2.86865 0.00000 0.00000 -0.00001 -0.00001 2.86864 R5 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R6 2.08125 0.00000 0.00000 0.00000 0.00000 2.08126 R7 2.91750 0.00000 0.00000 0.00001 0.00001 2.91750 R8 3.64566 0.00000 0.00000 0.00000 0.00000 3.64566 R9 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R10 2.07112 0.00000 0.00000 0.00000 -0.00001 2.07112 R11 2.06874 0.00000 0.00000 0.00001 0.00001 2.06874 R12 3.57991 0.00000 0.00000 -0.00001 -0.00001 3.57989 R13 3.57884 0.00000 0.00000 0.00000 0.00000 3.57884 R14 3.58859 0.00000 0.00000 0.00000 0.00000 3.58859 R15 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R16 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R17 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R19 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R20 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R21 2.66202 0.00001 0.00000 0.00002 0.00002 2.66204 R22 2.65866 -0.00001 0.00000 -0.00002 -0.00002 2.65865 R23 2.63643 -0.00001 0.00000 -0.00001 -0.00002 2.63641 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63894 0.00001 0.00000 0.00001 0.00002 2.63895 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63633 -0.00001 0.00000 -0.00001 -0.00001 2.63631 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63971 0.00001 0.00000 0.00002 0.00002 2.63972 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R33 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 R34 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A1 2.25579 0.00000 0.00000 -0.00001 -0.00001 2.25578 A2 2.03268 0.00000 0.00000 0.00000 0.00000 2.03268 A3 1.99371 0.00000 0.00000 0.00001 0.00001 1.99371 A4 2.28056 0.00003 0.00001 0.00000 0.00001 2.28058 A5 2.01118 0.00007 -0.00001 -0.00001 -0.00002 2.01116 A6 1.98980 -0.00002 -0.00001 0.00001 0.00000 1.98980 A7 1.84410 0.00003 0.00000 -0.00001 -0.00001 1.84409 A8 2.00487 -0.00031 0.00002 0.00000 0.00002 2.00489 A9 1.99193 0.00037 -0.00003 0.00002 -0.00002 1.99191 A10 1.86976 -0.00101 0.00001 0.00000 0.00001 1.86977 A11 1.73255 0.00105 -0.00004 0.00001 -0.00002 1.73253 A12 1.98773 -0.00005 0.00003 -0.00002 0.00000 1.98774 A13 1.93503 0.00000 0.00000 0.00000 0.00000 1.93503 A14 1.93486 0.00000 -0.00001 0.00000 0.00000 1.93486 A15 1.95998 0.00000 0.00001 -0.00001 0.00000 1.95998 A16 1.88330 0.00000 0.00001 0.00000 0.00001 1.88331 A17 1.86998 0.00000 0.00000 0.00000 0.00000 1.86997 A18 1.87736 0.00000 0.00000 0.00000 0.00000 1.87736 A19 2.00036 0.00000 0.00001 0.00001 0.00002 2.00038 A20 1.89572 0.00000 -0.00003 0.00000 -0.00003 1.89569 A21 1.86094 0.00000 0.00003 -0.00001 0.00002 1.86096 A22 1.90307 0.00000 -0.00002 0.00000 -0.00001 1.90306 A23 1.89686 0.00000 0.00001 -0.00001 0.00001 1.89686 A24 1.90496 0.00000 -0.00001 0.00001 -0.00001 1.90496 A25 1.92143 0.00000 0.00000 -0.00001 -0.00002 1.92141 A26 1.93896 0.00000 -0.00002 0.00001 -0.00001 1.93895 A27 1.96881 0.00000 0.00002 0.00001 0.00003 1.96884 A28 1.87425 0.00000 0.00001 -0.00001 0.00000 1.87425 A29 1.87669 0.00000 0.00000 0.00000 0.00000 1.87670 A30 1.88005 0.00000 0.00000 0.00000 0.00000 1.88005 A31 1.93578 0.00000 0.00000 0.00000 0.00000 1.93578 A32 1.95437 0.00000 0.00000 -0.00001 -0.00002 1.95436 A33 1.93202 0.00000 0.00001 0.00001 0.00002 1.93203 A34 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A35 1.88683 0.00000 0.00000 0.00000 0.00000 1.88683 A36 1.87639 0.00000 0.00000 0.00000 0.00000 1.87639 A37 2.10503 0.00000 0.00000 0.00001 0.00001 2.10504 A38 2.13376 0.00000 0.00000 0.00000 0.00000 2.13376 A39 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A40 2.12383 0.00000 0.00000 0.00000 0.00000 2.12383 A41 2.09190 0.00000 0.00000 -0.00001 -0.00001 2.09189 A42 2.06745 0.00000 0.00000 0.00001 0.00001 2.06746 A43 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A44 2.09375 0.00000 0.00000 0.00001 0.00001 2.09376 A45 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A46 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A47 2.09782 0.00000 0.00000 -0.00001 -0.00001 2.09781 A48 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A49 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A50 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A51 2.09236 0.00000 0.00000 -0.00001 -0.00001 2.09235 A52 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A53 2.09123 0.00000 0.00000 0.00001 0.00001 2.09124 A54 2.06977 0.00000 0.00000 -0.00002 -0.00002 2.06975 A55 1.93633 0.00000 0.00000 0.00001 0.00001 1.93634 A56 1.92986 0.00000 0.00000 0.00001 0.00001 1.92987 A57 1.97418 0.00000 -0.00001 0.00001 0.00000 1.97418 A58 1.85530 0.00000 0.00000 -0.00002 -0.00002 1.85528 A59 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A60 1.88129 0.00000 0.00000 -0.00001 -0.00001 1.88128 D1 -0.07830 0.00075 -0.00006 -0.00004 -0.00011 -0.07841 D2 3.12943 -0.00076 0.00001 -0.00004 -0.00003 3.12940 D3 3.11476 0.00075 -0.00005 0.00000 -0.00004 3.11471 D4 0.03931 -0.00075 0.00003 0.00000 0.00003 0.03934 D5 2.17653 0.00000 0.00002 0.00012 0.00015 2.17668 D6 -2.05260 0.00000 0.00002 0.00011 0.00014 -2.05247 D7 0.05920 0.00000 0.00002 0.00011 0.00014 0.05934 D8 -1.01559 0.00000 0.00001 0.00008 0.00008 -1.01550 D9 1.03846 0.00000 0.00001 0.00007 0.00008 1.03854 D10 -3.13291 0.00000 0.00001 0.00007 0.00008 -3.13284 D11 3.14159 -0.00295 0.00000 0.00000 0.00000 3.14159 D12 1.08479 -0.00154 -0.00003 0.00000 -0.00002 1.08477 D13 -1.25683 -0.00153 -0.00006 0.00002 -0.00004 -1.25687 D14 -0.06550 -0.00145 -0.00007 0.00000 -0.00007 -0.06557 D15 -2.12230 -0.00005 -0.00010 0.00000 -0.00010 -2.12240 D16 1.81926 -0.00003 -0.00013 0.00002 -0.00011 1.81915 D17 0.92053 -0.00033 -0.00007 0.00001 -0.00006 0.92048 D18 3.01191 -0.00033 -0.00007 0.00002 -0.00005 3.01186 D19 -1.17072 -0.00033 -0.00007 0.00001 -0.00005 -1.17077 D20 -1.12172 0.00049 -0.00009 0.00002 -0.00007 -1.12179 D21 0.96966 0.00049 -0.00009 0.00003 -0.00006 0.96960 D22 3.07022 0.00049 -0.00009 0.00002 -0.00007 3.07015 D23 -3.01911 -0.00016 -0.00007 0.00001 -0.00005 -3.01916 D24 -0.92773 -0.00016 -0.00006 0.00002 -0.00004 -0.92777 D25 1.17283 -0.00016 -0.00006 0.00002 -0.00005 1.17278 D26 1.33773 -0.00030 -0.00026 -0.00007 -0.00033 1.33741 D27 -0.79511 -0.00030 -0.00023 -0.00008 -0.00031 -0.79542 D28 -2.84589 -0.00030 -0.00021 -0.00008 -0.00030 -2.84619 D29 -2.99268 0.00045 -0.00029 -0.00007 -0.00035 -2.99303 D30 1.15767 0.00045 -0.00025 -0.00008 -0.00033 1.15733 D31 -0.89311 0.00045 -0.00024 -0.00008 -0.00032 -0.89344 D32 -1.01182 -0.00016 -0.00028 -0.00007 -0.00035 -1.01217 D33 3.13852 -0.00016 -0.00025 -0.00008 -0.00033 3.13819 D34 1.08774 -0.00016 -0.00024 -0.00008 -0.00032 1.08742 D35 2.99405 0.00000 0.00023 -0.00001 0.00022 2.99427 D36 -1.21527 0.00000 0.00022 -0.00002 0.00020 -1.21507 D37 0.89778 0.00000 0.00021 -0.00001 0.00021 0.89798 D38 -1.16029 0.00000 0.00019 0.00000 0.00019 -1.16010 D39 0.91357 0.00000 0.00018 -0.00001 0.00017 0.91375 D40 3.02662 0.00000 0.00018 0.00000 0.00018 3.02680 D41 0.91451 0.00000 0.00017 0.00001 0.00018 0.91469 D42 2.98837 0.00000 0.00016 0.00000 0.00016 2.98854 D43 -1.18176 0.00000 0.00016 0.00001 0.00017 -1.18160 D44 -3.10901 0.00000 -0.00003 0.00011 0.00008 -3.10894 D45 -1.01382 0.00000 -0.00003 0.00009 0.00006 -1.01376 D46 1.07975 0.00000 -0.00003 0.00009 0.00006 1.07981 D47 0.98325 0.00000 -0.00002 0.00009 0.00007 0.98332 D48 3.07844 0.00000 -0.00002 0.00008 0.00006 3.07850 D49 -1.11118 0.00000 -0.00002 0.00008 0.00006 -1.11112 D50 -1.08649 0.00000 -0.00002 0.00009 0.00008 -1.08641 D51 1.00871 0.00000 -0.00002 0.00008 0.00006 1.00877 D52 3.10227 0.00000 -0.00002 0.00008 0.00006 3.10233 D53 1.15564 0.00000 -0.00003 -0.00003 -0.00006 1.15558 D54 -1.97411 0.00000 -0.00004 -0.00001 -0.00005 -1.97416 D55 -2.96264 0.00000 0.00001 -0.00003 -0.00002 -2.96266 D56 0.19080 0.00000 -0.00001 -0.00001 -0.00001 0.19079 D57 -0.88902 0.00000 -0.00001 -0.00002 -0.00003 -0.88905 D58 2.26442 0.00000 -0.00002 0.00000 -0.00003 2.26439 D59 -3.12997 0.00000 -0.00001 0.00003 0.00001 -3.12996 D60 0.01571 0.00000 -0.00001 0.00001 0.00000 0.01572 D61 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D62 -3.13714 0.00000 0.00000 -0.00001 0.00000 -3.13714 D63 3.12993 0.00000 0.00002 -0.00002 -0.00001 3.12992 D64 -0.01349 0.00000 0.00001 -0.00003 -0.00001 -0.01351 D65 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D66 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13955 D67 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00029 D68 -3.13932 0.00000 0.00000 -0.00001 -0.00001 -3.13932 D69 3.13727 0.00000 -0.00001 0.00001 0.00000 3.13728 D70 -0.00176 0.00000 0.00000 0.00001 0.00000 -0.00176 D71 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D72 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D73 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D74 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D75 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D76 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D77 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D78 -0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00011 D79 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D80 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 3.14060 0.00000 -0.00001 0.00001 0.00000 3.14061 D82 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.312121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,3) 1.518 -DE/DX = 0.0 ! ! R5 R(2,34) 1.091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5439 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9292 -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) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8944 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8938 -DE/DX = 0.0 ! ! R14 R(9,18) 1.899 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0947 -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) 1.0959 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -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) 1.0889 -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) 1.3969 -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) 1.0991 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.2473 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.4641 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.2309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.6667 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.2319 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.0073 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.659 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.8704 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 114.1291 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 107.1295 -DE/DX = -0.001 ! ! A11 A(4,3,9) 99.2678 -DE/DX = 0.0011 ! ! A12 A(5,3,9) 113.8887 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.8691 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.8596 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.2986 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9054 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1417 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5649 -DE/DX = 0.0 ! ! A19 A(3,9,10) 114.6123 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.6166 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.6242 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.0381 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.6819 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1464 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.0897 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.0943 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.8046 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3865 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5266 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.7191 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.912 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9773 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6964 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4665 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1074 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5091 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6094 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2557 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1316 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6863 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8571 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4563 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9628 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.963 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.074 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5757 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1965 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2278 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.051 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0656 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8834 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5926 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8186 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5888 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.9435 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.5729 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.1123 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3008 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8256 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7897 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.4864 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 179.3032 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) 178.4624 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) 2.252 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 124.7061 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -117.6056 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 3.3922 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.1888 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.4996 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.5027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 179.9998 -DE/DX = -0.0029 ! ! D12 D(1,2,3,5) 62.1539 -DE/DX = -0.0015 ! ! D13 D(1,2,3,9) -72.0113 -DE/DX = -0.0015 ! ! D14 D(34,2,3,4) -3.7528 -DE/DX = -0.0015 ! ! D15 D(34,2,3,5) -121.5987 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 104.2361 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.7427 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 172.5698 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -67.0771 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -64.2696 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 55.5575 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) 175.9106 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -172.9821 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -53.1549 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 67.1982 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 76.6465 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -45.5564 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -163.0575 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -171.4677 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 66.3294 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -51.1717 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -57.9731 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 179.824 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 62.3228 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 171.5465 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -69.6299 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 51.4387 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -66.4798 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 52.3438 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 173.4124 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 52.3976 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 171.2213 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -67.7101 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.1333 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.0874 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.865 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.3359 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.3818 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.6658 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.2512 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.7947 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.7471 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.2133 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.1079 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.7466 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.9322 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.9372 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.7416 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3342 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9002 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0209 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7447 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3318 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7732 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0119 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8832 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0162 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8696 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7525 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1008 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0018 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9299 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8549 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0767 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.007 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.938 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9387 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0064 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0018 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8981 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9434 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01229181 RMS(Int)= 0.00513447 Iteration 2 RMS(Cart)= 0.00011448 RMS(Int)= 0.00513429 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00513429 Iteration 1 RMS(Cart)= 0.00750286 RMS(Int)= 0.00312809 Iteration 2 RMS(Cart)= 0.00457725 RMS(Int)= 0.00348052 Iteration 3 RMS(Cart)= 0.00279131 RMS(Int)= 0.00397709 Iteration 4 RMS(Cart)= 0.00170177 RMS(Int)= 0.00434992 Iteration 5 RMS(Cart)= 0.00103734 RMS(Int)= 0.00459659 Iteration 6 RMS(Cart)= 0.00063227 RMS(Int)= 0.00475293 Iteration 7 RMS(Cart)= 0.00038535 RMS(Int)= 0.00485022 Iteration 8 RMS(Cart)= 0.00023485 RMS(Int)= 0.00491020 Iteration 9 RMS(Cart)= 0.00014313 RMS(Int)= 0.00494700 Iteration 10 RMS(Cart)= 0.00008723 RMS(Int)= 0.00496952 Iteration 11 RMS(Cart)= 0.00005316 RMS(Int)= 0.00498327 Iteration 12 RMS(Cart)= 0.00003239 RMS(Int)= 0.00499167 Iteration 13 RMS(Cart)= 0.00001974 RMS(Int)= 0.00499679 Iteration 14 RMS(Cart)= 0.00001203 RMS(Int)= 0.00499991 Iteration 15 RMS(Cart)= 0.00000733 RMS(Int)= 0.00500181 Iteration 16 RMS(Cart)= 0.00000447 RMS(Int)= 0.00500297 Iteration 17 RMS(Cart)= 0.00000272 RMS(Int)= 0.00500368 Iteration 18 RMS(Cart)= 0.00000166 RMS(Int)= 0.00500411 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00500437 Iteration 20 RMS(Cart)= 0.00000062 RMS(Int)= 0.00500453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195343 0.348439 -0.050611 2 6 0 1.402225 0.772467 0.355364 3 6 0 2.130240 0.567686 1.671591 4 1 0 3.051199 1.167186 1.596805 5 6 0 2.511093 -0.892651 1.997049 6 1 0 3.074380 -1.343028 1.170614 7 1 0 3.135270 -0.941969 2.896589 8 1 0 1.632464 -1.522466 2.169653 9 14 0 1.331374 1.517983 3.148269 10 6 0 -0.236187 0.716033 3.847112 11 1 0 -0.541678 1.226344 4.768794 12 1 0 -1.067623 0.793675 3.139229 13 1 0 -0.100051 -0.344885 4.086763 14 6 0 0.925287 3.279802 2.584588 15 1 0 0.498369 3.865252 3.407295 16 1 0 1.815443 3.812308 2.229011 17 1 0 0.199372 3.266197 1.763707 18 6 0 2.641748 1.589663 4.520859 19 6 0 3.827582 2.328871 4.342566 20 6 0 4.811174 2.385774 5.330348 21 6 0 4.632412 1.698891 6.533003 22 6 0 3.467380 0.959017 6.736799 23 6 0 2.488211 0.907806 5.741863 24 1 0 1.588590 0.325224 5.926553 25 1 0 3.319474 0.421945 7.670610 26 1 0 5.395853 1.741541 7.305708 27 1 0 5.715015 2.966826 5.163883 28 1 0 3.990496 2.877065 3.415939 29 6 0 -0.772964 -0.569689 0.642227 30 1 0 -1.757007 -0.092759 0.751465 31 1 0 -0.935481 -1.479624 0.047516 32 1 0 -0.437958 -0.875443 1.634582 33 1 0 -0.125901 0.672620 -1.041663 34 1 0 1.909441 1.450542 -0.332619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342081 0.000000 3 C 2.599592 1.518023 0.000000 4 H 3.397094 2.101450 1.101436 0.000000 5 C 3.331053 2.587920 1.543876 2.166757 0.000000 6 H 3.555462 2.817100 2.189339 2.546243 1.096871 7 H 4.358246 3.521442 2.188552 2.478919 1.095993 8 H 3.239626 2.934513 2.205579 3.094381 1.094737 9 Si 3.590436 2.891562 1.929204 2.342626 2.920308 10 C 3.938729 3.857445 3.217899 4.009280 3.682139 11 H 4.953845 4.843875 4.143143 4.793096 4.635959 12 H 3.459537 3.721626 3.525813 4.413987 4.117704 13 H 4.205452 4.174763 3.411750 4.291460 3.388957 14 C 4.008738 3.388752 3.105004 3.155687 4.502149 15 H 4.941347 4.438081 4.068122 4.132115 5.355137 16 H 4.451942 3.594709 3.307172 2.987213 4.761761 17 H 3.435852 3.106280 3.319443 3.544943 4.763877 18 C 5.331404 4.422168 3.069919 2.982654 3.542396 19 C 6.034507 4.919606 3.621719 3.080825 4.196760 20 C 7.376405 6.242928 4.886651 4.303697 5.210501 21 C 8.053278 7.032467 5.583352 5.210470 5.638347 22 C 7.559628 6.709871 5.253324 5.161015 5.177682 23 C 6.254830 5.496549 4.100115 4.191150 4.155214 24 H 6.137439 5.592217 4.296146 4.647024 4.216068 25 H 8.329638 7.570438 6.117496 6.125232 5.879706 26 H 9.116001 8.074370 6.617057 6.198295 6.591105 27 H 8.032041 6.821819 5.550008 4.801943 5.932075 28 H 5.728360 4.527207 3.440427 2.667436 4.290995 29 C 1.503529 2.571987 3.283565 4.307224 3.567195 30 H 2.156305 3.299433 4.048889 5.041915 4.517520 31 H 2.151791 3.260606 4.028367 5.029863 4.003010 32 H 2.176886 2.781776 2.946121 4.043264 2.971293 33 H 1.091089 2.072878 3.530287 4.159336 4.317127 34 H 2.057254 1.091044 2.201147 2.259774 3.358555 6 7 8 9 10 6 H 0.000000 7 H 1.773005 0.000000 8 H 1.763349 1.767438 0.000000 9 Si 3.890318 3.060841 3.208220 0.000000 10 C 4.728977 3.875459 3.364016 1.894400 0.000000 11 H 5.711781 4.661188 4.363299 2.493887 1.096923 12 H 5.059361 4.553641 3.687148 2.505971 1.094720 13 H 4.424617 3.498618 2.839651 2.529827 1.096135 14 C 5.290414 4.775429 4.871761 1.893846 3.084786 15 H 6.226135 5.506673 5.643176 2.504130 3.263525 16 H 5.411341 4.979031 5.338241 2.518588 4.051463 17 H 5.464649 5.254672 5.014962 2.500939 3.321690 18 C 4.473476 3.048111 4.028917 1.899005 3.082154 19 C 4.910340 3.642601 4.936891 2.883564 4.400107 20 C 5.850112 4.450361 5.947145 4.198040 5.519410 21 C 6.358927 4.736991 6.198036 4.731385 5.646528 22 C 6.036247 4.297821 5.512123 4.213373 4.703801 23 C 5.128954 3.454843 4.404454 2.904706 3.324035 24 H 5.254483 3.630245 4.186906 3.034418 2.794033 25 H 6.739819 4.968448 6.073489 5.060179 5.229566 26 H 7.248668 5.634873 7.155131 5.818442 6.688306 27 H 6.441583 5.203306 6.766563 5.037674 6.497443 28 H 4.867232 3.947931 5.144844 2.998280 4.766636 29 C 3.959709 4.527143 3.004480 3.881605 3.494638 30 H 5.008109 5.408982 3.942567 4.228150 3.542607 31 H 4.166412 4.997729 3.331613 4.872263 4.443742 32 H 3.573573 3.790125 2.234186 3.339202 2.732909 33 H 4.381644 5.362085 4.268817 4.515952 4.890211 34 H 3.379471 4.201731 3.895749 3.529206 4.755352 11 12 13 14 15 11 H 0.000000 12 H 1.766155 0.000000 13 H 1.768886 1.769276 0.000000 14 C 3.337579 3.234215 4.055393 0.000000 15 H 3.146302 3.458146 4.306395 1.096293 0.000000 16 H 4.323624 4.272318 4.939900 1.096528 1.768004 17 H 3.706846 3.100113 4.304203 1.095894 1.774725 18 C 3.213669 4.037565 3.383545 3.090624 3.318494 19 C 4.526330 5.269524 4.758225 3.523929 3.784027 20 C 5.505692 6.472715 5.755270 4.841344 4.948462 21 C 5.486979 6.695336 5.705902 5.641989 5.617249 22 C 4.474042 5.791037 4.631351 5.393435 5.324174 23 C 3.198212 4.408026 3.317785 4.247056 4.261006 24 H 2.586593 3.878672 2.585611 4.509793 4.479625 25 H 4.896539 6.318087 5.012499 6.306117 6.163673 26 H 6.477317 7.748195 6.702219 6.681406 6.610078 27 H 6.506273 7.404458 6.778098 5.449056 5.577291 28 H 5.009560 5.477376 5.250100 3.201382 3.629261 29 C 4.506416 2.860176 3.516843 4.634156 5.378717 30 H 4.399544 2.638642 3.732732 4.682863 5.273140 31 H 5.455988 3.839796 4.277978 5.705377 6.473928 32 H 3.775122 2.333751 2.531574 4.475155 5.147175 33 H 5.851572 4.287348 5.228455 4.588255 5.511428 34 H 5.664156 4.620402 5.176153 3.581180 4.670001 16 17 18 19 20 16 H 0.000000 17 H 1.768171 0.000000 18 C 3.297802 4.046956 0.000000 19 C 3.273592 4.548956 1.408694 0.000000 20 C 4.541773 5.896168 2.448566 1.395136 0.000000 21 C 5.561133 6.697349 2.832561 2.417156 1.396475 22 C 5.584829 6.382366 2.447401 2.781833 2.412368 23 C 4.607481 5.160089 1.406895 2.402368 2.783862 24 H 5.087537 5.282853 2.164237 3.396571 3.871223 25 H 6.585414 7.260600 3.426925 3.869163 3.399797 26 H 6.548303 7.748663 3.919636 3.403622 2.158456 27 H 4.953280 6.486381 3.428561 2.154983 1.087319 28 H 2.648459 4.153783 2.167342 1.088896 2.140056 29 C 5.331006 4.113050 5.600611 6.577171 7.867391 30 H 5.495005 4.016795 6.032240 7.067385 8.381545 31 H 6.350672 5.172622 6.498299 7.459146 8.710549 32 H 5.235090 4.192380 4.887937 5.982946 7.200529 33 H 4.931912 3.834390 6.280326 6.882086 8.240882 34 H 3.485501 3.258147 4.910385 5.129141 6.431478 21 22 23 24 25 21 C 0.000000 22 C 1.395079 0.000000 23 C 2.418535 1.396886 0.000000 24 H 3.394052 2.141972 1.087580 0.000000 25 H 2.156049 1.087348 2.155719 2.459075 0.000000 26 H 1.087076 2.157547 3.405159 4.289904 2.487134 27 H 2.157355 3.399592 3.871161 4.958539 4.301014 28 H 3.393558 3.870487 3.397758 4.310942 4.957833 29 C 8.310583 7.580321 6.230935 5.856783 8.193263 30 H 8.801186 8.014030 6.627751 6.176509 8.597102 31 H 9.119536 8.371300 7.060247 6.647667 8.934885 32 H 7.505357 6.682030 5.349038 4.895867 7.227389 33 H 9.003907 8.573107 7.273591 7.184441 9.372148 34 H 7.390062 7.255718 6.126082 6.367615 8.191330 26 27 28 29 30 26 H 0.000000 27 H 2.488093 0.000000 28 H 4.288910 2.457098 0.000000 29 C 9.370062 8.662920 6.501088 0.000000 30 H 9.873508 9.201174 6.996647 1.098971 0.000000 31 H 10.155936 9.496169 7.388658 1.099124 1.758933 32 H 8.546557 8.067099 6.071718 1.091093 1.769853 33 H 10.065335 8.825445 6.455580 2.190321 2.541972 34 H 8.401416 6.855147 4.518567 3.496706 4.123089 31 32 33 34 31 H 0.000000 32 H 1.769560 0.000000 33 H 2.544384 3.107438 0.000000 34 H 4.101702 3.845826 2.291402 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1982178 0.3294849 0.3263964 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.2484695738 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.006726 -0.010229 -0.003697 Rot= 1.000000 0.000279 0.000282 -0.000172 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) = -796.933897281 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 0.001614371 -0.003785180 -0.001785129 2 6 -0.003344528 0.006010747 0.002764196 3 6 -0.003538238 0.004242936 0.002298788 4 1 0.003754346 -0.006076621 -0.002490803 5 6 0.001396973 0.001452687 -0.000938061 6 1 0.000073563 -0.000167584 0.000041990 7 1 -0.000005000 -0.000002635 -0.000038414 8 1 -0.000420000 0.000399796 -0.000161311 9 14 -0.001080425 -0.000793283 0.000541631 10 6 -0.000280064 0.000475087 0.000506682 11 1 -0.000030703 -0.000053859 0.000113032 12 1 0.000129153 0.000128962 0.000405716 13 1 0.000016024 -0.000015477 -0.000002458 14 6 0.000052911 0.000034574 -0.000077560 15 1 0.000066575 -0.000036880 0.000042733 16 1 -0.000001910 0.000064346 -0.000007119 17 1 0.000073111 -0.000032521 0.000055170 18 6 0.000036239 0.000019497 -0.000022099 19 6 0.000008218 -0.000032263 0.000051493 20 6 0.000024626 0.000002010 -0.000008723 21 6 0.000006716 -0.000002706 -0.000007588 22 6 0.000000296 -0.000001249 -0.000016445 23 6 -0.000000274 -0.000022623 0.000003819 24 1 0.000002567 0.000006046 0.000002872 25 1 0.000000442 -0.000003076 -0.000001296 26 1 0.000001299 -0.000003888 -0.000004938 27 1 0.000002922 -0.000006796 -0.000000388 28 1 0.000026223 0.000034372 0.000003462 29 6 0.000438449 -0.000642493 -0.000358959 30 1 0.000052882 -0.000009067 -0.000067424 31 1 -0.000059780 0.000028926 -0.000012676 32 1 0.000199928 -0.000186273 -0.000334399 33 1 0.000020380 -0.000043062 -0.000016887 34 1 0.000762707 -0.000982452 -0.000478908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076621 RMS 0.001324970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005648649 RMS 0.000787002 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 --- 0.00109 0.00112 0.00135 0.00172 0.00226 Eigenvalues --- 0.00248 0.01018 0.01296 0.01869 0.01992 Eigenvalues --- 0.02070 0.02137 0.02143 0.02254 0.02359 Eigenvalues --- 0.02374 0.02481 0.02571 0.02781 0.02968 Eigenvalues --- 0.03310 0.03555 0.03794 0.04512 0.04711 Eigenvalues --- 0.04978 0.05065 0.05316 0.05456 0.05604 Eigenvalues --- 0.06899 0.07077 0.08427 0.09019 0.11270 Eigenvalues --- 0.11849 0.12502 0.13273 0.13628 0.14217 Eigenvalues --- 0.14742 0.14844 0.14980 0.15122 0.15443 Eigenvalues --- 0.15764 0.15861 0.15988 0.15996 0.16060 Eigenvalues --- 0.16105 0.16278 0.16388 0.16709 0.17269 Eigenvalues --- 0.17532 0.18702 0.19752 0.19878 0.20080 Eigenvalues --- 0.20345 0.21963 0.22011 0.23248 0.27493 Eigenvalues --- 0.28421 0.32399 0.33413 0.33717 0.33801 Eigenvalues --- 0.33839 0.33985 0.34057 0.34084 0.34169 Eigenvalues --- 0.34198 0.34257 0.34381 0.34545 0.34669 Eigenvalues --- 0.34757 0.34984 0.35118 0.35129 0.35145 Eigenvalues --- 0.35160 0.35177 0.39279 0.40492 0.41411 Eigenvalues --- 0.41763 0.45536 0.45716 0.46661 0.60798 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.74633903D-04 EMin= 1.09309307D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05593361 RMS(Int)= 0.00085062 Iteration 2 RMS(Cart)= 0.00129548 RMS(Int)= 0.00006879 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00006879 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 2.53617 0.00021 0.00000 -0.00106 -0.00106 2.53511 R2 2.84126 -0.00026 0.00000 -0.00100 -0.00100 2.84026 R3 2.06186 0.00000 0.00000 -0.00004 -0.00004 2.06182 R4 2.86865 0.00045 0.00000 0.00164 0.00164 2.87029 R5 2.06177 0.00004 0.00000 0.00015 0.00015 2.06193 R6 2.08141 0.00000 0.00000 0.00010 0.00010 2.08151 R7 2.91750 -0.00156 0.00000 0.00010 0.00010 2.91760 R8 3.64567 0.00149 0.00000 0.00143 0.00143 3.64710 R9 2.07279 0.00007 0.00000 -0.00001 -0.00001 2.07277 R10 2.07113 -0.00003 0.00000 0.00034 0.00034 2.07146 R11 2.06875 0.00008 0.00000 0.00095 0.00095 2.06970 R12 3.57990 0.00029 0.00000 0.00231 0.00231 3.58221 R13 3.57885 -0.00002 0.00000 -0.00046 -0.00046 3.57839 R14 3.58860 0.00007 0.00000 0.00181 0.00181 3.59041 R15 2.07288 0.00008 0.00000 0.00014 0.00014 2.07303 R16 2.06872 -0.00035 0.00000 -0.00033 -0.00033 2.06839 R17 2.07140 0.00002 0.00000 0.00027 0.00027 2.07166 R18 2.07169 -0.00002 0.00000 0.00002 0.00002 2.07171 R19 2.07214 0.00003 0.00000 -0.00010 -0.00010 2.07203 R20 2.07094 -0.00009 0.00000 -0.00011 -0.00011 2.07083 R21 2.66205 0.00005 0.00000 -0.00051 -0.00051 2.66154 R22 2.65865 0.00000 0.00000 0.00047 0.00047 2.65912 R23 2.63643 0.00000 0.00000 0.00050 0.00050 2.63693 R24 2.05772 0.00002 0.00000 0.00004 0.00004 2.05776 R25 2.63896 -0.00002 0.00000 -0.00050 -0.00050 2.63845 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63632 0.00000 0.00000 0.00038 0.00038 2.63670 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63973 0.00000 0.00000 -0.00041 -0.00041 2.63933 R30 2.05479 0.00000 0.00000 0.00001 0.00001 2.05480 R31 2.05523 -0.00001 0.00000 -0.00007 -0.00007 2.05516 R32 2.07675 -0.00006 0.00000 0.00009 0.00009 2.07685 R33 2.07704 -0.00001 0.00000 -0.00048 -0.00048 2.07657 R34 2.06187 -0.00019 0.00000 0.00002 0.00002 2.06188 A1 2.25581 0.00012 0.00000 -0.00493 -0.00495 2.25086 A2 2.03270 -0.00004 0.00000 0.00217 0.00215 2.03485 A3 1.99366 -0.00010 0.00000 0.00230 0.00228 1.99594 A4 2.27961 0.00124 0.00000 -0.00105 -0.00123 2.27838 A5 2.00829 -0.00016 0.00000 0.00351 0.00333 2.01162 A6 1.99066 -0.00084 0.00000 0.00073 0.00055 1.99121 A7 1.84284 0.00020 0.00000 0.00000 -0.00069 1.84215 A8 2.01384 -0.00173 0.00000 -0.01665 -0.01680 1.99704 A9 1.98083 0.00251 0.00000 0.03171 0.03169 2.01252 A10 1.89957 -0.00209 0.00000 -0.02423 -0.02432 1.87525 A11 1.70127 0.00179 0.00000 0.01568 0.01552 1.71679 A12 1.98966 -0.00037 0.00000 -0.00483 -0.00471 1.98495 A13 1.93503 0.00040 0.00000 0.00150 0.00150 1.93653 A14 1.93486 0.00013 0.00000 0.00232 0.00232 1.93718 A15 1.95998 -0.00093 0.00000 -0.00495 -0.00495 1.95502 A16 1.88331 -0.00013 0.00000 -0.00033 -0.00034 1.88298 A17 1.86997 0.00021 0.00000 0.00012 0.00012 1.87009 A18 1.87737 0.00034 0.00000 0.00141 0.00141 1.87878 A19 2.00038 0.00130 0.00000 0.01444 0.01440 2.01478 A20 1.89570 -0.00040 0.00000 0.00146 0.00138 1.89708 A21 1.86096 -0.00053 0.00000 -0.01226 -0.01222 1.84874 A22 1.90306 -0.00031 0.00000 0.00182 0.00175 1.90481 A23 1.89687 -0.00043 0.00000 -0.00642 -0.00637 1.89050 A24 1.90496 0.00035 0.00000 0.00027 0.00026 1.90522 A25 1.92141 0.00004 0.00000 -0.00374 -0.00374 1.91767 A26 1.93895 0.00018 0.00000 0.00749 0.00749 1.94644 A27 1.96883 -0.00005 0.00000 -0.00150 -0.00151 1.96733 A28 1.87425 -0.00014 0.00000 -0.00145 -0.00144 1.87281 A29 1.87670 -0.00004 0.00000 -0.00083 -0.00084 1.87586 A30 1.88005 0.00001 0.00000 -0.00017 -0.00018 1.87988 A31 1.93578 -0.00009 0.00000 0.00075 0.00075 1.93653 A32 1.95435 0.00009 0.00000 -0.00086 -0.00086 1.95349 A33 1.93203 -0.00004 0.00000 -0.00043 -0.00043 1.93160 A34 1.87564 -0.00002 0.00000 0.00041 0.00041 1.87605 A35 1.88683 0.00007 0.00000 0.00097 0.00097 1.88780 A36 1.87639 -0.00002 0.00000 -0.00080 -0.00080 1.87559 A37 2.10504 0.00006 0.00000 -0.00096 -0.00096 2.10408 A38 2.13376 -0.00003 0.00000 0.00125 0.00125 2.13501 A39 2.04433 -0.00003 0.00000 -0.00031 -0.00031 2.04402 A40 2.12383 0.00003 0.00000 0.00033 0.00033 2.12416 A41 2.09189 0.00002 0.00000 0.00021 0.00021 2.09210 A42 2.06746 -0.00005 0.00000 -0.00054 -0.00054 2.06692 A43 2.09375 -0.00001 0.00000 -0.00013 -0.00013 2.09362 A44 2.09376 0.00001 0.00000 -0.00023 -0.00023 2.09352 A45 2.09567 0.00000 0.00000 0.00036 0.00036 2.09604 A46 2.08698 0.00000 0.00000 -0.00008 -0.00008 2.08691 A47 2.09781 0.00000 0.00000 0.00047 0.00047 2.09828 A48 2.09839 0.00000 0.00000 -0.00039 -0.00039 2.09799 A49 2.09529 0.00002 0.00000 0.00011 0.00011 2.09540 A50 2.09555 -0.00001 0.00000 -0.00044 -0.00044 2.09512 A51 2.09235 -0.00001 0.00000 0.00032 0.00032 2.09267 A52 2.12219 0.00000 0.00000 0.00007 0.00007 2.12226 A53 2.09124 0.00000 0.00000 -0.00011 -0.00011 2.09113 A54 2.06975 0.00000 0.00000 0.00005 0.00005 2.06980 A55 1.93635 0.00002 0.00000 0.00385 0.00385 1.94020 A56 1.92990 -0.00001 0.00000 -0.00241 -0.00241 1.92748 A57 1.97413 -0.00013 0.00000 -0.00326 -0.00327 1.97087 A58 1.85528 -0.00003 0.00000 0.00029 0.00030 1.85558 A59 1.88193 0.00021 0.00000 0.00216 0.00216 1.88408 A60 1.88128 -0.00006 0.00000 -0.00043 -0.00044 1.88084 D1 -0.10073 0.00028 0.00000 0.00367 0.00368 -0.09704 D2 -3.13148 -0.00248 0.00000 -0.03457 -0.03459 3.11712 D3 3.09240 0.00084 0.00000 0.01556 0.01557 3.10797 D4 0.06165 -0.00192 0.00000 -0.02268 -0.02270 0.03894 D5 2.17667 0.00023 0.00000 -0.02657 -0.02657 2.15010 D6 -2.05245 0.00020 0.00000 -0.02532 -0.02532 -2.07777 D7 0.05934 0.00003 0.00000 -0.02988 -0.02987 0.02947 D8 -1.01551 -0.00032 0.00000 -0.03824 -0.03824 -1.05375 D9 1.03856 -0.00035 0.00000 -0.03699 -0.03699 1.00156 D10 -3.13284 -0.00052 0.00000 -0.04155 -0.04154 3.10881 D11 -3.05433 -0.00565 0.00000 0.00000 0.00000 -3.05433 D12 1.13053 -0.00212 0.00000 0.04047 0.04044 1.17096 D13 -1.21166 -0.00243 0.00000 0.03129 0.03135 -1.18031 D14 -0.02268 -0.00288 0.00000 0.03808 0.03806 0.01538 D15 -2.12101 0.00065 0.00000 0.07855 0.07849 -2.04252 D16 1.81999 0.00034 0.00000 0.06937 0.06941 1.88940 D17 0.93052 -0.00140 0.00000 -0.00322 -0.00310 0.92742 D18 3.02190 -0.00121 0.00000 -0.00112 -0.00100 3.02090 D19 -1.16073 -0.00132 0.00000 -0.00107 -0.00095 -1.16168 D20 -1.13653 0.00098 0.00000 0.02507 0.02499 -1.11154 D21 0.95486 0.00116 0.00000 0.02717 0.02709 0.98195 D22 3.05542 0.00106 0.00000 0.02722 0.02713 3.08255 D23 -3.01449 0.00021 0.00000 0.02256 0.02253 -2.99196 D24 -0.92311 0.00040 0.00000 0.02466 0.02463 -0.89847 D25 1.17745 0.00030 0.00000 0.02471 0.02468 1.20213 D26 1.34594 -0.00061 0.00000 0.04633 0.04630 1.39225 D27 -0.78688 -0.00080 0.00000 0.03296 0.03289 -0.75399 D28 -2.83765 -0.00072 0.00000 0.03846 0.03837 -2.79928 D29 -3.00617 0.00129 0.00000 0.06402 0.06419 -2.94198 D30 1.14420 0.00110 0.00000 0.05065 0.05077 1.19497 D31 -0.90657 0.00118 0.00000 0.05615 0.05626 -0.85032 D32 -1.00755 -0.00025 0.00000 0.04313 0.04310 -0.96445 D33 -3.14037 -0.00044 0.00000 0.02976 0.02969 -3.11068 D34 1.09205 -0.00036 0.00000 0.03526 0.03517 1.12722 D35 2.99427 -0.00017 0.00000 -0.04717 -0.04719 2.94708 D36 -1.21507 -0.00021 0.00000 -0.04665 -0.04668 -1.26175 D37 0.89798 -0.00011 0.00000 -0.04250 -0.04253 0.85545 D38 -1.16010 -0.00002 0.00000 -0.03389 -0.03387 -1.19397 D39 0.91375 -0.00006 0.00000 -0.03338 -0.03336 0.88039 D40 3.02680 0.00004 0.00000 -0.02923 -0.02921 2.99758 D41 0.91469 -0.00003 0.00000 -0.03625 -0.03624 0.87845 D42 2.98854 -0.00007 0.00000 -0.03573 -0.03573 2.95281 D43 -1.18160 0.00003 0.00000 -0.03159 -0.03158 -1.21318 D44 -3.10894 0.00062 0.00000 0.00711 0.00710 -3.10184 D45 -1.01376 0.00060 0.00000 0.00757 0.00756 -1.00620 D46 1.07981 0.00061 0.00000 0.00569 0.00567 1.08548 D47 0.98332 -0.00054 0.00000 -0.01306 -0.01304 0.97028 D48 3.07850 -0.00056 0.00000 -0.01261 -0.01259 3.06592 D49 -1.11112 -0.00054 0.00000 -0.01449 -0.01447 -1.12559 D50 -1.08641 -0.00004 0.00000 -0.00652 -0.00652 -1.09293 D51 1.00877 -0.00006 0.00000 -0.00606 -0.00607 1.00270 D52 3.10233 -0.00004 0.00000 -0.00794 -0.00795 3.09439 D53 1.15558 -0.00053 0.00000 -0.00515 -0.00518 1.15040 D54 -1.97416 -0.00052 0.00000 -0.00356 -0.00359 -1.97775 D55 -2.96266 0.00047 0.00000 0.00105 0.00109 -2.96157 D56 0.19079 0.00048 0.00000 0.00264 0.00267 0.19346 D57 -0.88906 0.00004 0.00000 -0.00035 -0.00035 -0.88941 D58 2.26439 0.00006 0.00000 0.00124 0.00124 2.26563 D59 -3.12996 0.00002 0.00000 0.00144 0.00144 -3.12852 D60 0.01572 0.00002 0.00000 0.00110 0.00110 0.01682 D61 0.00037 0.00001 0.00000 -0.00006 -0.00006 0.00031 D62 -3.13714 0.00000 0.00000 -0.00039 -0.00039 -3.13753 D63 3.12992 -0.00002 0.00000 -0.00173 -0.00173 3.12819 D64 -0.01351 -0.00002 0.00000 -0.00085 -0.00085 -0.01436 D65 -0.00021 0.00000 0.00000 -0.00019 -0.00019 -0.00040 D66 3.13955 0.00000 0.00000 0.00069 0.00069 3.14023 D67 -0.00029 -0.00001 0.00000 0.00019 0.00019 -0.00010 D68 -3.13932 -0.00001 0.00000 -0.00014 -0.00014 -3.13946 D69 3.13728 0.00000 0.00000 0.00052 0.00052 3.13780 D70 -0.00176 0.00000 0.00000 0.00020 0.00020 -0.00156 D71 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D72 -3.14037 0.00000 0.00000 -0.00039 -0.00039 -3.14076 D73 3.13906 0.00000 0.00000 0.00025 0.00025 3.13931 D74 -0.00134 0.00000 0.00000 -0.00007 -0.00007 -0.00141 D75 0.00013 0.00001 0.00000 -0.00017 -0.00017 -0.00004 D76 -3.14051 0.00000 0.00000 -0.00027 -0.00027 -3.14078 D77 3.14053 0.00000 0.00000 0.00015 0.00015 3.14068 D78 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D79 -0.00004 0.00000 0.00000 0.00031 0.00031 0.00027 D80 -3.13982 0.00000 0.00000 -0.00056 -0.00056 -3.14038 D81 3.14061 0.00000 0.00000 0.00040 0.00040 3.14101 D82 0.00083 0.00000 0.00000 -0.00046 -0.00046 0.00037 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.214509 0.001800 NO RMS Displacement 0.056027 0.001200 NO Predicted change in Energy=-2.521343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245127 0.363393 -0.094573 2 6 0 1.449681 0.755951 0.346592 3 6 0 2.120644 0.556180 1.694526 4 1 0 3.063833 1.122641 1.641664 5 6 0 2.479016 -0.910308 2.018094 6 1 0 3.070596 -1.357101 1.209688 7 1 0 3.066328 -0.976523 2.941278 8 1 0 1.586692 -1.532160 2.146951 9 14 0 1.308206 1.500544 3.168593 10 6 0 -0.240049 0.688655 3.901478 11 1 0 -0.509248 1.181793 4.843684 12 1 0 -1.098550 0.781010 3.228811 13 1 0 -0.097934 -0.376911 4.116412 14 6 0 0.879750 3.256004 2.602459 15 1 0 0.451436 3.839855 3.425589 16 1 0 1.762341 3.796107 2.239728 17 1 0 0.150190 3.231657 1.785140 18 6 0 2.635083 1.589329 4.525565 19 6 0 3.811736 2.337878 4.328529 20 6 0 4.808602 2.407104 5.302495 21 6 0 4.652550 1.723152 6.509663 22 6 0 3.496779 0.973800 6.732092 23 6 0 2.504469 0.910614 5.751267 24 1 0 1.612897 0.320462 5.950200 25 1 0 3.366976 0.438748 7.669751 26 1 0 5.426058 1.774698 7.271746 27 1 0 5.704888 2.995323 5.121050 28 1 0 3.957628 2.883897 3.397763 29 6 0 -0.775557 -0.502688 0.588883 30 1 0 -1.740603 0.015701 0.677210 31 1 0 -0.965443 -1.410208 -0.000922 32 1 0 -0.468132 -0.813610 1.588543 33 1 0 -0.024357 0.661450 -1.108953 34 1 0 2.022955 1.370210 -0.349536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341521 0.000000 3 C 2.599155 1.518890 0.000000 4 H 3.396481 2.101704 1.101489 0.000000 5 C 3.328053 2.574853 1.543928 2.148626 0.000000 6 H 3.555906 2.799516 2.190461 2.517096 1.096864 7 H 4.355565 3.513888 2.190408 2.468906 1.096170 8 H 3.227591 2.914707 2.202489 3.079810 1.095238 9 Si 3.615454 2.922007 1.929963 2.357233 2.916617 10 C 4.038516 3.936614 3.234357 4.026257 3.673845 11 H 5.062138 4.923675 4.150292 4.798264 4.614171 12 H 3.608982 3.847245 3.573205 4.467794 4.138281 13 H 4.289305 4.229660 3.414423 4.286001 3.365728 14 C 4.005488 3.415263 3.106962 3.200716 4.500811 15 H 4.951757 4.470702 4.070057 4.170163 5.353147 16 H 4.419777 3.595034 3.304960 3.032982 4.765825 17 H 3.430638 3.144394 3.324015 3.599701 4.757475 18 C 5.344201 4.423066 3.057258 2.952712 3.544003 19 C 6.015241 4.892609 3.601696 3.042269 4.202971 20 C 7.357337 6.210445 4.865026 4.253909 5.217229 21 C 8.055449 7.012652 5.563984 5.155778 5.642124 22 C 7.586119 6.709149 5.238819 5.110974 5.177594 23 C 6.291098 5.508811 4.090243 4.152912 4.153671 24 H 6.197735 5.622874 4.292334 4.616513 4.210276 25 H 8.368773 7.576628 6.104953 6.074327 5.877896 26 H 9.115727 8.050290 6.596660 6.140286 6.595087 27 H 7.996172 6.776210 5.526055 4.752708 5.940416 28 H 5.686126 4.486379 3.419619 2.642873 4.299509 29 C 1.502998 2.567988 3.275917 4.300112 3.577855 30 H 2.158625 3.291685 4.029427 5.023753 4.523345 31 H 2.149397 3.262795 4.033009 5.034727 4.023757 32 H 2.174156 2.771997 2.930755 4.028234 2.979857 33 H 1.091067 2.073724 3.531516 4.161191 4.302990 34 H 2.058971 1.091124 2.202357 2.260441 3.318799 6 7 8 9 10 6 H 0.000000 7 H 1.772925 0.000000 8 H 1.763825 1.768901 0.000000 9 Si 3.887089 3.046068 3.212258 0.000000 10 C 4.731936 3.824517 3.368585 1.895621 0.000000 11 H 5.697999 4.589360 4.362439 2.492122 1.096998 12 H 5.101975 4.529658 3.705630 2.512734 1.094547 13 H 4.410147 3.428269 2.837489 2.529907 1.096277 14 C 5.293426 4.776004 4.861458 1.893600 3.087504 15 H 6.227244 5.501792 5.637576 2.504492 3.261087 16 H 5.415540 4.997055 5.331969 2.517665 4.053053 17 H 5.469608 5.248742 4.988827 2.500339 3.331370 18 C 4.457148 3.046233 4.062096 1.899962 3.076863 19 C 4.891762 3.669517 4.968632 2.883442 4.395370 20 C 5.825888 4.478816 5.987985 4.198590 5.514055 21 C 6.330898 4.747391 6.247383 4.732540 5.640066 22 C 6.009299 4.284777 5.563433 4.214953 4.696549 23 C 5.107736 3.431182 4.449781 2.906762 3.317132 24 H 5.235605 3.584445 4.230556 3.036901 2.786798 25 H 6.711582 4.944880 6.128231 5.062249 5.222353 26 H 7.218373 5.647167 7.206911 5.819598 6.681539 27 H 6.417308 5.242992 6.804624 5.037584 6.492330 28 H 4.853923 3.988187 5.165988 2.997603 4.763750 29 C 3.988523 4.529720 3.011247 3.874263 3.560808 30 H 5.031477 5.405285 3.953088 4.207967 3.619451 31 H 4.214025 5.009970 3.337907 4.867010 4.490005 32 H 3.600210 3.787987 2.247317 3.317718 2.767398 33 H 4.362267 5.351604 4.243620 4.558202 5.015145 34 H 3.311640 4.174356 3.853119 3.592365 4.863828 11 12 13 14 15 11 H 0.000000 12 H 1.765140 0.000000 13 H 1.768519 1.769137 0.000000 14 C 3.354811 3.229796 4.055365 0.000000 15 H 3.162152 3.434780 4.308150 1.096301 0.000000 16 H 4.333053 4.272446 4.939296 1.096473 1.768234 17 H 3.740520 3.106317 4.303272 1.095837 1.775310 18 C 3.186550 4.034224 3.391590 3.091494 3.323121 19 C 4.502535 5.267269 4.764514 3.524034 3.789835 20 C 5.476443 6.468291 5.764688 4.842180 4.955850 21 C 5.450937 6.687807 5.718829 5.643571 5.625060 22 C 4.433689 5.781626 4.646306 5.395476 5.331168 23 C 3.159072 4.400150 3.332112 4.249183 4.266635 24 H 2.543574 3.869109 2.603085 4.512458 4.484282 25 H 4.854264 6.307140 5.029624 6.308778 6.170966 26 H 6.440099 7.739718 6.715656 6.683220 6.618509 27 H 6.479298 7.400710 6.786309 5.449148 5.584494 28 H 4.994080 5.478651 5.253276 3.200674 3.634283 29 C 4.583855 2.953206 3.594225 4.574090 5.330112 30 H 4.498389 2.740182 3.831529 4.590468 5.194494 31 H 5.513328 3.905167 4.332749 5.652952 6.427417 32 H 3.818281 2.372914 2.591887 4.405289 5.086756 33 H 5.994979 4.470390 5.328044 4.617760 5.557941 34 H 5.780752 4.784926 5.243595 3.684754 4.777069 16 17 18 19 20 16 H 0.000000 17 H 1.767565 0.000000 18 C 3.294936 4.047451 0.000000 19 C 3.269486 4.546931 1.408425 0.000000 20 C 4.537574 5.895123 2.448788 1.395401 0.000000 21 C 5.557229 6.698354 2.832795 2.417065 1.396208 22 C 5.581669 6.385131 2.447480 2.781550 2.412258 23 C 4.605185 5.163335 1.407146 2.402127 2.783866 24 H 5.086260 5.287938 2.164364 3.396273 3.871192 25 H 6.582695 7.264757 3.427158 3.868885 3.399503 26 H 6.544473 7.749861 3.919874 3.403782 2.158504 27 H 4.948428 6.483734 3.428574 2.155075 1.087314 28 H 2.644326 4.149467 2.167249 1.088920 2.139974 29 C 5.257933 4.029066 5.613062 6.564832 7.865612 30 H 5.385494 3.891655 6.035956 7.039396 8.366848 31 H 6.290233 5.097211 6.515374 7.457461 8.719959 32 H 5.162224 4.096969 4.902057 5.979689 7.211821 33 H 4.922604 3.874559 6.299316 6.862378 8.216536 34 H 3.557694 3.395449 4.918265 5.101021 6.385956 21 22 23 24 25 21 C 0.000000 22 C 1.395281 0.000000 23 C 2.418602 1.396671 0.000000 24 H 3.394116 2.141779 1.087544 0.000000 25 H 2.155969 1.087353 2.155727 2.459195 0.000000 26 H 1.087080 2.157493 3.405023 4.289694 2.486562 27 H 2.157332 3.399670 3.871158 4.958503 4.300906 28 H 3.393253 3.870219 3.397719 4.310904 4.957571 29 C 8.335127 7.627050 6.277435 5.926720 8.257456 30 H 8.820731 8.062860 6.675893 6.256458 8.669600 31 H 9.152459 8.421900 7.107332 6.712594 9.001540 32 H 7.541484 6.735834 5.397924 4.963956 7.297777 33 H 9.002443 8.601043 7.315713 7.254552 9.413628 34 H 7.354451 7.244222 6.137009 6.399749 8.184313 26 27 28 29 30 26 H 0.000000 27 H 2.488608 0.000000 28 H 4.288863 2.456633 0.000000 29 C 9.397189 8.647126 6.462338 0.000000 30 H 9.896615 9.168489 6.935258 1.099020 0.000000 31 H 10.192478 9.494030 7.363900 1.098871 1.758964 32 H 8.587177 8.068008 6.044187 1.091101 1.771290 33 H 10.058949 8.779758 6.411394 2.191385 2.559858 34 H 8.356355 6.791534 4.480677 3.495719 4.129561 31 32 33 34 31 H 0.000000 32 H 1.769080 0.000000 33 H 2.530838 3.106320 0.000000 34 H 4.096679 3.838064 2.295766 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1953121 0.3295440 0.3254731 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5716508425 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000905 -0.002196 0.001414 Rot= 0.999999 -0.000560 -0.000430 -0.001382 Ang= -0.18 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.934128947 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 0.001809557 -0.004053194 -0.001694528 2 6 -0.002572559 0.005705380 0.002286805 3 6 -0.001461493 0.002174827 0.000949196 4 1 0.002098217 -0.003761441 -0.001652281 5 6 0.000031309 0.000015672 -0.000003796 6 1 0.000015754 -0.000014630 0.000014202 7 1 0.000011027 -0.000001896 -0.000017103 8 1 -0.000002806 0.000048028 -0.000021984 9 14 -0.000082769 0.000031702 0.000025990 10 6 0.000076739 -0.000139155 -0.000027265 11 1 0.000006798 -0.000008372 -0.000011378 12 1 0.000048306 -0.000000594 -0.000149167 13 1 -0.000034241 0.000002409 -0.000000960 14 6 -0.000055219 -0.000012873 0.000024377 15 1 0.000005007 -0.000017275 -0.000003107 16 1 0.000018792 -0.000011892 -0.000004789 17 1 0.000002571 0.000038623 0.000011434 18 6 -0.000098238 -0.000094699 0.000147805 19 6 0.000231107 0.000072490 0.000110789 20 6 -0.000096446 0.000056766 -0.000212430 21 6 -0.000112943 -0.000148241 0.000145335 22 6 0.000212051 0.000071607 0.000084543 23 6 -0.000078759 0.000054138 -0.000248236 24 1 0.000012624 -0.000000579 0.000036635 25 1 -0.000028217 -0.000018725 -0.000013739 26 1 0.000017536 0.000020206 -0.000021951 27 1 0.000008509 -0.000000880 0.000022554 28 1 -0.000030802 0.000000935 -0.000006723 29 6 0.000019868 0.000108501 0.000083746 30 1 -0.000010568 -0.000006619 0.000020174 31 1 -0.000056396 -0.000031067 0.000020012 32 1 0.000008651 -0.000026136 0.000112938 33 1 0.000012780 0.000003376 0.000012057 34 1 0.000074251 -0.000056395 -0.000019153 ------------------------------------------------------------------- Cartesian Forces: Max 0.005705380 RMS 0.000972659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468261 RMS 0.000428628 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= -2.32D-04 DEPred=-2.52D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.1866D+00 7.5139D-01 Trust test= 9.19D-01 RLast= 2.50D-01 DXMaxT set to 7.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00115 0.00145 0.00172 0.00226 Eigenvalues --- 0.00247 0.00961 0.01297 0.01841 0.01992 Eigenvalues --- 0.02070 0.02138 0.02143 0.02254 0.02359 Eigenvalues --- 0.02374 0.02484 0.02578 0.02766 0.02962 Eigenvalues --- 0.03286 0.03549 0.03798 0.04501 0.04717 Eigenvalues --- 0.04999 0.05065 0.05325 0.05438 0.05661 Eigenvalues --- 0.06886 0.07101 0.08497 0.09074 0.11267 Eigenvalues --- 0.11851 0.12560 0.13250 0.13627 0.14342 Eigenvalues --- 0.14756 0.14932 0.14974 0.15169 0.15443 Eigenvalues --- 0.15779 0.15885 0.15988 0.15996 0.16068 Eigenvalues --- 0.16114 0.16272 0.16390 0.16654 0.17260 Eigenvalues --- 0.17539 0.18699 0.19751 0.19924 0.20141 Eigenvalues --- 0.20577 0.21968 0.22012 0.23247 0.27551 Eigenvalues --- 0.28426 0.32411 0.33443 0.33716 0.33798 Eigenvalues --- 0.33853 0.33986 0.34058 0.34085 0.34171 Eigenvalues --- 0.34203 0.34256 0.34384 0.34546 0.34669 Eigenvalues --- 0.34759 0.34986 0.35118 0.35129 0.35145 Eigenvalues --- 0.35160 0.35177 0.39299 0.40913 0.41411 Eigenvalues --- 0.41761 0.45537 0.45716 0.46661 0.60821 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.39312448D-05 EMin= 1.09576415D-03 Quartic linear search produced a step of -0.03231. Iteration 1 RMS(Cart)= 0.01109912 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00004093 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 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 2.53511 0.00004 0.00003 0.00005 0.00008 2.53519 R2 2.84026 0.00011 0.00003 0.00020 0.00023 2.84049 R3 2.06182 -0.00001 0.00000 -0.00003 -0.00003 2.06178 R4 2.87029 -0.00020 -0.00005 0.00028 0.00022 2.87051 R5 2.06193 0.00002 0.00000 0.00002 0.00002 2.06195 R6 2.08151 -0.00006 0.00000 -0.00012 -0.00013 2.08139 R7 2.91760 -0.00003 0.00000 0.00006 0.00005 2.91765 R8 3.64710 -0.00012 -0.00005 -0.00001 -0.00005 3.64705 R9 2.07277 0.00000 0.00000 0.00003 0.00003 2.07280 R10 2.07146 -0.00001 -0.00001 -0.00001 -0.00002 2.07144 R11 2.06970 -0.00003 -0.00003 -0.00019 -0.00022 2.06948 R12 3.58221 -0.00009 -0.00007 -0.00013 -0.00020 3.58200 R13 3.57839 0.00000 0.00001 0.00013 0.00014 3.57853 R14 3.59041 0.00005 -0.00006 0.00005 -0.00001 3.59040 R15 2.07303 -0.00002 0.00000 -0.00009 -0.00009 2.07293 R16 2.06839 0.00006 0.00001 0.00000 0.00001 2.06840 R17 2.07166 -0.00001 -0.00001 -0.00004 -0.00005 2.07161 R18 2.07171 -0.00002 0.00000 -0.00006 -0.00006 2.07165 R19 2.07203 0.00001 0.00000 0.00006 0.00006 2.07210 R20 2.07083 -0.00001 0.00000 -0.00003 -0.00002 2.07081 R21 2.66154 0.00012 0.00002 0.00025 0.00027 2.66181 R22 2.65912 -0.00013 -0.00002 -0.00023 -0.00025 2.65887 R23 2.63693 -0.00012 -0.00002 -0.00023 -0.00025 2.63668 R24 2.05776 0.00000 0.00000 -0.00005 -0.00005 2.05771 R25 2.63845 0.00012 0.00002 0.00023 0.00025 2.63870 R26 2.05473 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63670 -0.00012 -0.00001 -0.00020 -0.00022 2.63648 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63933 0.00012 0.00001 0.00021 0.00022 2.63955 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R32 2.07685 0.00001 0.00000 0.00004 0.00004 2.07689 R33 2.07657 0.00003 0.00002 -0.00002 0.00000 2.07656 R34 2.06188 0.00011 0.00000 0.00006 0.00006 2.06195 A1 2.25086 -0.00032 0.00016 -0.00063 -0.00047 2.25039 A2 2.03485 0.00014 -0.00007 0.00029 0.00022 2.03507 A3 1.99594 0.00018 -0.00007 0.00039 0.00032 1.99626 A4 2.27838 -0.00041 0.00004 -0.00030 -0.00026 2.27812 A5 2.01162 0.00034 -0.00011 0.00079 0.00068 2.01230 A6 1.99121 0.00016 -0.00002 -0.00013 -0.00014 1.99106 A7 1.84215 0.00011 0.00002 0.00025 0.00029 1.84244 A8 1.99704 -0.00026 0.00054 -0.00194 -0.00139 1.99565 A9 2.01252 0.00020 -0.00102 0.00110 0.00008 2.01260 A10 1.87525 -0.00133 0.00079 -0.00231 -0.00152 1.87373 A11 1.71679 0.00145 -0.00050 0.00345 0.00295 1.71975 A12 1.98495 -0.00007 0.00015 -0.00003 0.00012 1.98507 A13 1.93653 0.00005 -0.00005 0.00018 0.00013 1.93666 A14 1.93718 0.00001 -0.00008 0.00027 0.00019 1.93737 A15 1.95502 -0.00007 0.00016 -0.00067 -0.00051 1.95452 A16 1.88298 -0.00003 0.00001 -0.00006 -0.00005 1.88292 A17 1.87009 0.00001 0.00000 -0.00007 -0.00007 1.87002 A18 1.87878 0.00003 -0.00005 0.00037 0.00032 1.87910 A19 2.01478 -0.00033 -0.00047 -0.00113 -0.00159 2.01319 A20 1.89708 0.00011 -0.00004 -0.00005 -0.00009 1.89699 A21 1.84874 0.00015 0.00039 0.00193 0.00232 1.85106 A22 1.90481 0.00010 -0.00006 -0.00062 -0.00068 1.90413 A23 1.89050 0.00009 0.00021 0.00048 0.00068 1.89118 A24 1.90522 -0.00011 -0.00001 -0.00054 -0.00055 1.90467 A25 1.91767 0.00003 0.00012 0.00032 0.00044 1.91811 A26 1.94644 -0.00020 -0.00024 -0.00252 -0.00276 1.94368 A27 1.96733 0.00008 0.00005 0.00141 0.00146 1.96879 A28 1.87281 0.00009 0.00005 0.00067 0.00071 1.87352 A29 1.87586 -0.00002 0.00003 0.00019 0.00022 1.87609 A30 1.87988 0.00003 0.00001 -0.00002 -0.00001 1.87986 A31 1.93653 -0.00002 -0.00002 -0.00023 -0.00026 1.93628 A32 1.95349 -0.00004 0.00003 -0.00025 -0.00022 1.95328 A33 1.93160 0.00006 0.00001 0.00070 0.00072 1.93232 A34 1.87605 0.00002 -0.00001 0.00009 0.00008 1.87612 A35 1.88780 -0.00002 -0.00003 -0.00011 -0.00014 1.88766 A36 1.87559 -0.00001 0.00003 -0.00022 -0.00019 1.87540 A37 2.10408 0.00006 0.00003 0.00057 0.00061 2.10469 A38 2.13501 -0.00004 -0.00004 -0.00056 -0.00060 2.13442 A39 2.04402 -0.00002 0.00001 -0.00001 0.00000 2.04402 A40 2.12416 0.00000 -0.00001 -0.00004 -0.00005 2.12411 A41 2.09210 -0.00003 -0.00001 -0.00015 -0.00015 2.09195 A42 2.06692 0.00003 0.00002 0.00019 0.00020 2.06712 A43 2.09362 0.00001 0.00000 0.00004 0.00005 2.09367 A44 2.09352 0.00002 0.00001 0.00014 0.00015 2.09367 A45 2.09604 -0.00003 -0.00001 -0.00018 -0.00019 2.09584 A46 2.08691 -0.00001 0.00000 -0.00001 0.00000 2.08690 A47 2.09828 -0.00003 -0.00002 -0.00020 -0.00021 2.09807 A48 2.09799 0.00004 0.00001 0.00020 0.00022 2.09821 A49 2.09540 -0.00001 0.00000 -0.00004 -0.00005 2.09535 A50 2.09512 0.00004 0.00001 0.00022 0.00023 2.09535 A51 2.09267 -0.00004 -0.00001 -0.00018 -0.00019 2.09248 A52 2.12226 0.00002 0.00000 0.00006 0.00005 2.12232 A53 2.09113 0.00003 0.00000 0.00006 0.00007 2.09119 A54 2.06980 -0.00005 0.00000 -0.00012 -0.00012 2.06967 A55 1.94020 0.00000 -0.00012 0.00038 0.00026 1.94046 A56 1.92748 0.00009 0.00008 -0.00001 0.00006 1.92755 A57 1.97087 0.00001 0.00011 -0.00005 0.00006 1.97093 A58 1.85558 -0.00004 -0.00001 -0.00020 -0.00021 1.85537 A59 1.88408 -0.00003 -0.00007 -0.00009 -0.00016 1.88393 A60 1.88084 -0.00003 0.00001 -0.00005 -0.00004 1.88080 D1 -0.09704 0.00104 -0.00012 0.00396 0.00384 -0.09320 D2 3.11712 -0.00076 0.00112 -0.00260 -0.00149 3.11563 D3 3.10797 0.00096 -0.00050 0.00283 0.00233 3.11030 D4 0.03894 -0.00084 0.00073 -0.00373 -0.00300 0.03594 D5 2.15010 -0.00005 0.00086 -0.00904 -0.00818 2.14192 D6 -2.07777 -0.00005 0.00082 -0.00906 -0.00824 -2.08602 D7 0.02947 -0.00002 0.00097 -0.00917 -0.00821 0.02127 D8 -1.05375 0.00002 0.00124 -0.00793 -0.00670 -1.06044 D9 1.00156 0.00003 0.00120 -0.00795 -0.00676 0.99481 D10 3.10881 0.00006 0.00134 -0.00806 -0.00672 3.10209 D11 -3.05433 -0.00347 0.00000 0.00000 0.00000 -3.05433 D12 1.17096 -0.00176 -0.00131 0.00375 0.00245 1.17341 D13 -1.18031 -0.00159 -0.00101 0.00474 0.00372 -1.17658 D14 0.01538 -0.00168 -0.00123 0.00653 0.00530 0.02068 D15 -2.04252 0.00003 -0.00254 0.01028 0.00775 -2.03477 D16 1.88940 0.00020 -0.00224 0.01127 0.00903 1.89842 D17 0.92742 -0.00029 0.00010 0.00215 0.00225 0.92966 D18 3.02090 -0.00028 0.00003 0.00237 0.00240 3.02330 D19 -1.16168 -0.00029 0.00003 0.00257 0.00259 -1.15909 D20 -1.11154 0.00062 -0.00081 0.00451 0.00370 -1.10784 D21 0.98195 0.00062 -0.00088 0.00472 0.00385 0.98579 D22 3.08255 0.00062 -0.00088 0.00492 0.00405 3.08660 D23 -2.99196 -0.00033 -0.00073 0.00171 0.00099 -2.99097 D24 -0.89847 -0.00032 -0.00080 0.00193 0.00113 -0.89734 D25 1.20213 -0.00033 -0.00080 0.00213 0.00133 1.20346 D26 1.39225 -0.00047 -0.00150 -0.01023 -0.01173 1.38052 D27 -0.75399 -0.00045 -0.00106 -0.00857 -0.00963 -0.76363 D28 -2.79928 -0.00045 -0.00124 -0.00893 -0.01017 -2.80945 D29 -2.94198 0.00054 -0.00207 -0.00760 -0.00968 -2.95166 D30 1.19497 0.00057 -0.00164 -0.00594 -0.00759 1.18738 D31 -0.85032 0.00056 -0.00182 -0.00630 -0.00813 -0.85844 D32 -0.96445 -0.00022 -0.00139 -0.00839 -0.00978 -0.97423 D33 -3.11068 -0.00020 -0.00096 -0.00673 -0.00769 -3.11837 D34 1.12722 -0.00020 -0.00114 -0.00709 -0.00823 1.11899 D35 2.94708 0.00005 0.00152 0.00461 0.00613 2.95321 D36 -1.26175 0.00005 0.00151 0.00406 0.00557 -1.25618 D37 0.85545 0.00000 0.00137 0.00321 0.00458 0.86003 D38 -1.19397 0.00003 0.00109 0.00325 0.00434 -1.18963 D39 0.88039 0.00004 0.00108 0.00270 0.00378 0.88416 D40 2.99758 -0.00002 0.00094 0.00185 0.00279 3.00037 D41 0.87845 0.00000 0.00117 0.00252 0.00369 0.88214 D42 2.95281 0.00001 0.00115 0.00197 0.00312 2.95593 D43 -1.21318 -0.00005 0.00102 0.00112 0.00214 -1.21104 D44 -3.10184 -0.00014 -0.00023 0.00131 0.00108 -3.10076 D45 -1.00620 -0.00015 -0.00024 0.00110 0.00085 -1.00535 D46 1.08548 -0.00015 -0.00018 0.00114 0.00095 1.08643 D47 0.97028 0.00013 0.00042 0.00318 0.00360 0.97388 D48 3.06592 0.00012 0.00041 0.00297 0.00338 3.06929 D49 -1.12559 0.00012 0.00047 0.00301 0.00348 -1.12211 D50 -1.09293 0.00004 0.00021 0.00328 0.00349 -1.08944 D51 1.00270 0.00002 0.00020 0.00307 0.00326 1.00597 D52 3.09439 0.00003 0.00026 0.00311 0.00336 3.09775 D53 1.15040 0.00015 0.00017 0.00620 0.00637 1.15677 D54 -1.97775 0.00014 0.00012 0.00537 0.00548 -1.97227 D55 -2.96157 -0.00011 -0.00004 0.00627 0.00624 -2.95533 D56 0.19346 -0.00011 -0.00009 0.00544 0.00535 0.19882 D57 -0.88941 0.00000 0.00001 0.00549 0.00551 -0.88390 D58 2.26563 -0.00001 -0.00004 0.00466 0.00462 2.27025 D59 -3.12852 -0.00001 -0.00005 -0.00069 -0.00073 -3.12925 D60 0.01682 0.00000 -0.00004 -0.00042 -0.00046 0.01636 D61 0.00031 0.00000 0.00000 0.00010 0.00010 0.00042 D62 -3.13753 0.00001 0.00001 0.00036 0.00038 -3.13716 D63 3.12819 0.00000 0.00006 0.00079 0.00085 3.12904 D64 -0.01436 0.00000 0.00003 0.00037 0.00040 -0.01396 D65 -0.00040 0.00000 0.00001 -0.00002 -0.00001 -0.00041 D66 3.14023 -0.00001 -0.00002 -0.00044 -0.00046 3.13977 D67 -0.00010 0.00000 -0.00001 -0.00003 -0.00004 -0.00014 D68 -3.13946 0.00001 0.00000 0.00012 0.00012 -3.13933 D69 3.13780 0.00000 -0.00002 -0.00030 -0.00031 3.13749 D70 -0.00156 0.00000 -0.00001 -0.00014 -0.00015 -0.00171 D71 -0.00005 0.00000 0.00000 -0.00012 -0.00011 -0.00016 D72 -3.14076 0.00000 0.00001 0.00021 0.00022 -3.14054 D73 3.13931 -0.00001 -0.00001 -0.00027 -0.00028 3.13903 D74 -0.00141 0.00000 0.00000 0.00005 0.00005 -0.00135 D75 -0.00004 0.00000 0.00001 0.00020 0.00020 0.00017 D76 -3.14078 0.00000 0.00001 0.00021 0.00022 -3.14056 D77 3.14068 0.00000 0.00000 -0.00013 -0.00013 3.14055 D78 -0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00017 D79 0.00027 0.00000 -0.00001 -0.00013 -0.00014 0.00013 D80 -3.14038 0.00001 0.00002 0.00029 0.00030 -3.14007 D81 3.14101 0.00000 -0.00001 -0.00015 -0.00016 3.14085 D82 0.00037 0.00001 0.00001 0.00027 0.00028 0.00065 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.046107 0.001800 NO RMS Displacement 0.011099 0.001200 NO Predicted change in Energy=-7.244236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237876 0.355147 -0.089745 2 6 0 1.443992 0.752187 0.343192 3 6 0 2.122346 0.559622 1.688607 4 1 0 3.064121 1.127605 1.628721 5 6 0 2.487594 -0.904940 2.013341 6 1 0 3.078665 -1.350681 1.203965 7 1 0 3.077701 -0.967605 2.934978 8 1 0 1.597943 -1.529774 2.145246 9 14 0 1.311902 1.503597 3.163985 10 6 0 -0.239739 0.693529 3.891430 11 1 0 -0.513343 1.188147 4.831531 12 1 0 -1.093631 0.786876 3.213054 13 1 0 -0.100887 -0.372101 4.108032 14 6 0 0.887109 3.260761 2.600130 15 1 0 0.461063 3.844524 3.424453 16 1 0 1.770845 3.799023 2.237344 17 1 0 0.156797 3.239833 1.783406 18 6 0 2.635850 1.589085 4.524019 19 6 0 3.811060 2.341977 4.334032 20 6 0 4.804828 2.409113 5.311117 21 6 0 4.647237 1.718714 6.514561 22 6 0 3.492966 0.965241 6.730023 23 6 0 2.503630 0.904094 5.745901 24 1 0 1.612990 0.310793 5.939607 25 1 0 3.361669 0.425289 7.664659 26 1 0 5.418461 1.768946 7.279041 27 1 0 5.699986 3.000779 5.135386 28 1 0 3.957786 2.893158 3.406474 29 6 0 -0.778809 -0.506467 0.605485 30 1 0 -1.741710 0.014565 0.701609 31 1 0 -0.976741 -1.414953 0.019833 32 1 0 -0.462943 -0.815743 1.603059 33 1 0 -0.036972 0.646076 -1.104736 34 1 0 2.014943 1.360230 -0.360281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341564 0.000000 3 C 2.599149 1.519008 0.000000 4 H 3.396686 2.101984 1.101422 0.000000 5 C 3.327465 2.573825 1.543956 2.147454 0.000000 6 H 3.557193 2.799132 2.190589 2.514465 1.096877 7 H 4.354679 3.513409 2.190563 2.469089 1.096161 8 H 3.224576 2.911777 2.202066 3.078659 1.095124 9 Si 3.613755 2.922146 1.929935 2.359804 2.916725 10 C 4.023975 3.927899 3.232616 4.027874 3.677046 11 H 5.047492 4.915935 4.149684 4.802073 4.618315 12 H 3.587169 3.831037 3.566243 4.462411 4.138445 13 H 4.273755 4.221930 3.415332 4.291081 3.372222 14 C 4.012421 3.420063 3.106902 3.198964 4.500994 15 H 4.957334 4.474692 4.069841 4.169198 5.353081 16 H 4.430081 3.602478 3.304298 3.029762 4.763525 17 H 3.440448 3.149519 3.325041 3.596938 4.760738 18 C 5.344128 4.427216 3.059910 2.962960 3.541984 19 C 6.023699 4.904819 3.609269 3.057994 4.204717 20 C 7.365130 6.222612 4.872259 4.269938 5.218031 21 C 8.057210 7.020025 5.568519 5.169826 5.639911 22 C 7.581363 6.710834 5.240134 5.121870 5.172566 23 C 6.284087 5.507737 4.089703 4.161163 4.147875 24 H 6.184334 5.616337 4.288631 4.621331 4.202202 25 H 8.360250 7.575502 6.104684 6.083941 5.871193 26 H 9.117911 8.058300 6.601499 6.154702 6.592969 27 H 8.008497 6.792258 5.535255 4.770039 5.943170 28 H 5.701121 4.504066 3.430058 2.660116 4.304396 29 C 1.503120 2.567850 3.275118 4.299454 3.579138 30 H 2.158934 3.289566 4.025193 5.019402 4.522515 31 H 2.149548 3.265120 4.035851 5.038024 4.029368 32 H 2.174331 2.771655 2.929619 4.027088 2.980262 33 H 1.091049 2.073888 3.531698 4.161782 4.301336 34 H 2.059454 1.091135 2.202374 2.260756 3.314887 6 7 8 9 10 6 H 0.000000 7 H 1.772894 0.000000 8 H 1.763696 1.769010 0.000000 9 Si 3.887163 3.045871 3.212629 0.000000 10 C 4.734245 3.831393 3.371841 1.895515 0.000000 11 H 5.701527 4.597802 4.365862 2.492336 1.096949 12 H 5.100357 4.533822 3.708322 2.510515 1.094550 13 H 4.415969 3.440073 2.842316 2.530897 1.096250 14 C 5.293165 4.773877 4.864302 1.893676 3.086734 15 H 6.226762 5.499360 5.640208 2.504338 3.261589 16 H 5.412737 4.991523 5.332396 2.517592 4.052473 17 H 5.472283 5.249793 4.995696 2.500956 3.329365 18 C 4.456576 3.042523 4.057474 1.899958 3.077532 19 C 4.895861 3.667220 4.967809 2.884039 4.395708 20 C 5.829613 4.475626 5.985122 4.198889 5.514200 21 C 6.331195 4.742696 6.240335 4.732557 5.640422 22 C 6.006035 4.279101 5.553053 4.214676 4.697289 23 C 5.103318 3.425507 4.439448 2.906184 3.318053 24 H 5.228289 3.578753 4.217237 3.036035 2.788210 25 H 6.706320 4.938691 6.115302 5.061656 5.222963 26 H 7.218952 5.642583 7.199567 5.819615 6.681890 27 H 6.423597 5.240825 6.803941 5.038180 6.492393 28 H 4.861488 3.987774 5.169321 2.998396 4.763692 29 C 3.993868 4.529001 3.011141 3.867473 3.539494 30 H 5.035104 5.401788 3.952512 4.195838 3.590524 31 H 4.225236 5.013650 3.340593 4.862254 4.469690 32 H 3.603946 3.785926 2.247456 3.311480 2.750339 33 H 4.361690 5.350182 4.239063 4.558155 5.000504 34 H 3.305663 4.172170 3.847555 3.596564 4.858511 11 12 13 14 15 11 H 0.000000 12 H 1.765566 0.000000 13 H 1.768600 1.769111 0.000000 14 C 3.352036 3.227866 4.055563 0.000000 15 H 3.160012 3.436711 4.308480 1.096268 0.000000 16 H 4.331742 4.269691 4.939750 1.096507 1.768283 17 H 3.734912 3.102331 4.303063 1.095824 1.775180 18 C 3.189472 4.033758 3.392496 3.090946 3.320504 19 C 4.503253 5.266016 4.766616 3.521373 3.782520 20 C 5.477564 6.467252 5.766161 4.839760 4.948555 21 C 5.453960 6.687738 5.719054 5.642628 5.620666 22 C 4.438972 5.782539 4.645332 5.395918 5.330056 23 C 3.165262 4.401062 3.330886 4.250046 4.267004 24 H 2.553208 3.871246 2.599690 4.514567 4.487782 25 H 4.860482 6.308505 5.027397 6.309739 6.171226 26 H 6.443130 7.739771 6.715846 6.682131 6.613748 27 H 6.479462 7.399322 6.788366 5.445999 5.575438 28 H 4.992879 5.476372 5.256132 3.195994 3.623877 29 C 4.560883 2.927672 3.570079 4.576669 5.330571 30 H 4.465695 2.706256 3.800727 4.588339 5.189862 31 H 5.490292 3.880511 4.309063 5.656339 6.428127 32 H 3.800151 2.357591 2.569590 4.408478 5.088158 33 H 5.979970 4.447433 5.311658 4.627800 5.567015 34 H 5.777262 4.770817 5.238657 3.694329 4.786489 16 17 18 19 20 16 H 0.000000 17 H 1.767457 0.000000 18 C 3.295595 4.047423 0.000000 19 C 3.268265 4.545929 1.408567 0.000000 20 C 4.537068 5.893983 2.448762 1.395270 0.000000 21 C 5.558408 6.697886 2.832797 2.417097 1.396339 22 C 5.583922 6.385359 2.447505 2.781611 2.412269 23 C 4.607337 5.163784 1.407014 2.402135 2.783816 24 H 5.089146 5.289024 2.164292 3.396335 3.871147 25 H 6.585480 7.265122 3.427076 3.868944 3.399622 26 H 6.545611 7.749233 3.919874 3.403701 2.158491 27 H 4.947120 6.482273 3.428641 2.155048 1.087317 28 H 2.640107 4.147535 2.167262 1.088895 2.139964 29 C 5.263168 4.037031 5.604118 6.563733 7.862606 30 H 5.386895 3.895762 6.021043 7.031685 8.356948 31 H 6.296993 5.105108 6.508667 7.459884 8.720534 32 H 5.166061 4.106616 4.890575 5.974656 7.204083 33 H 4.937486 3.886706 6.302073 6.874855 8.228882 34 H 3.571408 3.403088 4.928924 5.121176 6.406901 21 22 23 24 25 21 C 0.000000 22 C 1.395166 0.000000 23 C 2.418573 1.396790 0.000000 24 H 3.394034 2.141815 1.087552 0.000000 25 H 2.156006 1.087351 2.155718 2.459023 0.000000 26 H 1.087078 2.157520 3.405103 4.289744 2.486868 27 H 2.157335 3.399591 3.871112 4.958461 4.300942 28 H 3.393356 3.870258 3.397625 4.310851 4.957607 29 C 8.325297 7.610778 6.260029 5.902666 8.236726 30 H 8.804156 8.040360 6.652747 6.227229 8.642756 31 H 9.144970 8.406560 7.090755 6.687946 8.980626 32 H 7.527301 6.716166 5.377875 4.938039 7.273982 33 H 9.008110 8.599173 7.311118 7.242758 9.407539 34 H 7.370274 7.253481 6.142665 6.399334 8.190693 26 27 28 29 30 26 H 0.000000 27 H 2.488358 0.000000 28 H 4.288845 2.456824 0.000000 29 C 9.387225 8.648443 6.468254 0.000000 30 H 9.879701 9.162679 6.934467 1.099042 0.000000 31 H 10.184886 9.499803 7.374192 1.098869 1.758840 32 H 8.572532 8.063800 6.045750 1.091135 1.771233 33 H 10.065301 8.797525 6.431056 2.191696 2.562776 34 H 8.373185 6.817133 4.506989 3.496042 4.129269 31 32 33 34 31 H 0.000000 32 H 1.769080 0.000000 33 H 2.528965 3.106528 0.000000 34 H 4.098329 3.837901 2.296646 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1953673 0.3295648 0.3257093 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6754538523 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000577 0.000512 -0.001301 Rot= 1.000000 -0.000019 0.000087 0.000074 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) = -796.934135027 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 0.001814326 -0.003951842 -0.001530659 2 6 -0.002409214 0.005504723 0.002160497 3 6 -0.001409003 0.002052053 0.000939535 4 1 0.002028411 -0.003529917 -0.001563122 5 6 0.000002955 -0.000032046 0.000029155 6 1 0.000000884 0.000004541 0.000002875 7 1 0.000000194 -0.000009975 -0.000017228 8 1 -0.000038817 -0.000027768 0.000015394 9 14 -0.000024410 0.000016976 -0.000009191 10 6 0.000042749 -0.000024837 -0.000022232 11 1 0.000001063 0.000002700 0.000012290 12 1 -0.000000222 0.000006388 0.000032144 13 1 0.000003343 0.000008512 -0.000011979 14 6 -0.000005224 -0.000021778 -0.000004529 15 1 -0.000000627 0.000004916 0.000006598 16 1 -0.000000778 -0.000003068 0.000010202 17 1 -0.000004867 0.000006540 0.000002152 18 6 -0.000050214 -0.000039253 0.000042605 19 6 0.000102805 0.000024696 0.000044257 20 6 -0.000047840 0.000018688 -0.000103245 21 6 -0.000059741 -0.000063816 0.000076366 22 6 0.000116609 0.000025619 0.000037231 23 6 -0.000046871 0.000029027 -0.000124345 24 1 0.000010506 -0.000007731 0.000024464 25 1 -0.000011486 -0.000012527 -0.000007519 26 1 0.000010641 0.000004913 -0.000012390 27 1 0.000003700 -0.000002014 0.000008365 28 1 -0.000014855 0.000002191 -0.000010850 29 6 0.000048672 0.000026592 0.000005126 30 1 -0.000010448 -0.000000807 0.000002234 31 1 -0.000031363 -0.000013159 -0.000004653 32 1 -0.000005024 -0.000031474 -0.000028743 33 1 0.000008851 0.000004399 0.000012248 34 1 -0.000024705 0.000028539 -0.000013052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005504723 RMS 0.000930020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003461775 RMS 0.000418177 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= -6.08D-06 DEPred=-7.24D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.2637D+00 1.2938D-01 Trust test= 8.39D-01 RLast= 4.31D-02 DXMaxT set to 7.51D-01 ITU= 1 1 0 Eigenvalues --- 0.00110 0.00115 0.00152 0.00159 0.00226 Eigenvalues --- 0.00248 0.01074 0.01301 0.01855 0.01992 Eigenvalues --- 0.02071 0.02138 0.02143 0.02254 0.02360 Eigenvalues --- 0.02374 0.02487 0.02555 0.02800 0.02946 Eigenvalues --- 0.03303 0.03564 0.03795 0.04551 0.04694 Eigenvalues --- 0.04983 0.05096 0.05327 0.05437 0.05704 Eigenvalues --- 0.06889 0.07103 0.08514 0.08958 0.11263 Eigenvalues --- 0.11878 0.12666 0.13287 0.13624 0.14390 Eigenvalues --- 0.14763 0.14895 0.15050 0.15240 0.15487 Eigenvalues --- 0.15764 0.15901 0.15988 0.15993 0.16066 Eigenvalues --- 0.16099 0.16274 0.16385 0.16633 0.17308 Eigenvalues --- 0.17603 0.18734 0.19730 0.19969 0.20181 Eigenvalues --- 0.20598 0.21962 0.22011 0.23246 0.28139 Eigenvalues --- 0.28411 0.32418 0.33463 0.33715 0.33801 Eigenvalues --- 0.33827 0.33989 0.34057 0.34086 0.34173 Eigenvalues --- 0.34206 0.34250 0.34380 0.34579 0.34669 Eigenvalues --- 0.34801 0.34980 0.35120 0.35129 0.35146 Eigenvalues --- 0.35160 0.35177 0.38741 0.41016 0.41414 Eigenvalues --- 0.41821 0.45534 0.45716 0.46661 0.60893 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.25124821D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85582 0.14418 Iteration 1 RMS(Cart)= 0.00407169 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53519 0.00003 -0.00001 0.00007 0.00006 2.53525 R2 2.84049 0.00000 -0.00003 -0.00001 -0.00004 2.84045 R3 2.06178 -0.00001 0.00000 -0.00004 -0.00003 2.06175 R4 2.87051 -0.00007 -0.00003 -0.00031 -0.00034 2.87017 R5 2.06195 0.00001 0.00000 0.00005 0.00004 2.06199 R6 2.08139 0.00000 0.00002 -0.00009 -0.00007 2.08132 R7 2.91765 0.00007 -0.00001 0.00024 0.00023 2.91788 R8 3.64705 -0.00002 0.00001 -0.00009 -0.00008 3.64697 R9 2.07280 -0.00001 0.00000 -0.00003 -0.00003 2.07276 R10 2.07144 -0.00001 0.00000 -0.00004 -0.00004 2.07141 R11 2.06948 0.00005 0.00003 0.00009 0.00012 2.06960 R12 3.58200 -0.00004 0.00003 -0.00020 -0.00017 3.58183 R13 3.57853 -0.00001 -0.00002 -0.00013 -0.00015 3.57838 R14 3.59040 -0.00001 0.00000 0.00002 0.00002 3.59042 R15 2.07293 0.00001 0.00001 0.00001 0.00002 2.07295 R16 2.06840 -0.00002 0.00000 -0.00001 -0.00002 2.06838 R17 2.07161 -0.00001 0.00001 -0.00004 -0.00003 2.07158 R18 2.07165 0.00000 0.00001 0.00000 0.00001 2.07166 R19 2.07210 0.00000 -0.00001 0.00001 0.00000 2.07210 R20 2.07081 0.00000 0.00000 -0.00001 0.00000 2.07080 R21 2.66181 0.00005 -0.00004 0.00016 0.00013 2.66193 R22 2.65887 -0.00006 0.00004 -0.00020 -0.00017 2.65871 R23 2.63668 -0.00006 0.00004 -0.00019 -0.00015 2.63653 R24 2.05771 0.00001 0.00001 0.00002 0.00002 2.05774 R25 2.63870 0.00006 -0.00004 0.00019 0.00015 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 -0.00006 0.00003 -0.00018 -0.00015 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63955 0.00006 -0.00003 0.00020 0.00017 2.63972 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05517 0.00000 0.00000 0.00001 0.00000 2.05518 R32 2.07689 0.00001 -0.00001 0.00010 0.00009 2.07698 R33 2.07656 0.00002 0.00000 0.00002 0.00002 2.07658 R34 2.06195 -0.00002 -0.00001 0.00000 -0.00001 2.06194 A1 2.25039 0.00005 0.00007 0.00014 0.00021 2.25060 A2 2.03507 -0.00003 -0.00003 -0.00010 -0.00013 2.03494 A3 1.99626 -0.00002 -0.00005 0.00001 -0.00003 1.99622 A4 2.27812 0.00013 0.00004 0.00041 0.00045 2.27857 A5 2.01230 0.00001 -0.00010 -0.00025 -0.00035 2.01195 A6 1.99106 -0.00005 0.00002 -0.00017 -0.00015 1.99092 A7 1.84244 0.00000 -0.00004 -0.00010 -0.00014 1.84230 A8 1.99565 -0.00037 0.00020 0.00028 0.00048 1.99612 A9 2.01260 0.00049 -0.00001 -0.00009 -0.00010 2.01250 A10 1.87373 -0.00114 0.00022 0.00033 0.00055 1.87428 A11 1.71975 0.00119 -0.00043 0.00065 0.00022 1.71997 A12 1.98507 -0.00011 -0.00002 -0.00088 -0.00090 1.98417 A13 1.93666 0.00000 -0.00002 0.00012 0.00010 1.93676 A14 1.93737 0.00002 -0.00003 -0.00005 -0.00008 1.93729 A15 1.95452 0.00000 0.00007 -0.00001 0.00006 1.95458 A16 1.88292 -0.00001 0.00001 -0.00006 -0.00005 1.88287 A17 1.87002 0.00000 0.00001 0.00009 0.00010 1.87012 A18 1.87910 -0.00001 -0.00005 -0.00009 -0.00013 1.87897 A19 2.01319 0.00002 0.00023 -0.00113 -0.00090 2.01229 A20 1.89699 0.00000 0.00001 0.00059 0.00061 1.89759 A21 1.85106 -0.00003 -0.00033 -0.00015 -0.00049 1.85058 A22 1.90413 0.00000 0.00010 0.00062 0.00072 1.90485 A23 1.89118 -0.00001 -0.00010 0.00009 0.00000 1.89118 A24 1.90467 0.00001 0.00008 -0.00002 0.00006 1.90473 A25 1.91811 -0.00001 -0.00006 0.00028 0.00022 1.91833 A26 1.94368 0.00002 0.00040 -0.00018 0.00022 1.94390 A27 1.96879 -0.00001 -0.00021 -0.00015 -0.00036 1.96843 A28 1.87352 -0.00001 -0.00010 0.00002 -0.00008 1.87344 A29 1.87609 0.00001 -0.00003 0.00007 0.00004 1.87612 A30 1.87986 0.00000 0.00000 -0.00003 -0.00003 1.87984 A31 1.93628 0.00001 0.00004 0.00005 0.00008 1.93636 A32 1.95328 -0.00001 0.00003 -0.00029 -0.00026 1.95301 A33 1.93232 0.00001 -0.00010 0.00032 0.00022 1.93254 A34 1.87612 0.00000 -0.00001 -0.00005 -0.00006 1.87606 A35 1.88766 0.00000 0.00002 0.00001 0.00003 1.88769 A36 1.87540 0.00000 0.00003 -0.00003 -0.00001 1.87540 A37 2.10469 -0.00001 -0.00009 -0.00005 -0.00014 2.10455 A38 2.13442 0.00001 0.00009 0.00006 0.00014 2.13456 A39 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04400 A40 2.12411 0.00000 0.00001 -0.00001 0.00000 2.12411 A41 2.09195 -0.00002 0.00002 -0.00014 -0.00012 2.09183 A42 2.06712 0.00002 -0.00003 0.00015 0.00012 2.06724 A43 2.09367 0.00001 -0.00001 0.00003 0.00003 2.09370 A44 2.09367 0.00001 -0.00002 0.00008 0.00006 2.09373 A45 2.09584 -0.00001 0.00003 -0.00012 -0.00009 2.09575 A46 2.08690 -0.00001 0.00000 -0.00003 -0.00003 2.08687 A47 2.09807 -0.00001 0.00003 -0.00012 -0.00009 2.09798 A48 2.09821 0.00002 -0.00003 0.00015 0.00012 2.09833 A49 2.09535 0.00000 0.00001 -0.00001 0.00000 2.09535 A50 2.09535 0.00002 -0.00003 0.00016 0.00013 2.09548 A51 2.09248 -0.00002 0.00003 -0.00015 -0.00013 2.09236 A52 2.12232 0.00000 -0.00001 0.00003 0.00002 2.12234 A53 2.09119 0.00003 -0.00001 0.00018 0.00017 2.09136 A54 2.06967 -0.00003 0.00002 -0.00021 -0.00019 2.06948 A55 1.94046 0.00000 -0.00004 0.00008 0.00004 1.94050 A56 1.92755 0.00002 -0.00001 0.00011 0.00010 1.92765 A57 1.97093 0.00002 -0.00001 0.00020 0.00019 1.97112 A58 1.85537 -0.00002 0.00003 -0.00028 -0.00025 1.85512 A59 1.88393 0.00000 0.00002 -0.00006 -0.00004 1.88388 A60 1.88080 -0.00003 0.00001 -0.00009 -0.00009 1.88072 D1 -0.09320 0.00085 -0.00055 0.00075 0.00020 -0.09300 D2 3.11563 -0.00092 0.00021 0.00080 0.00102 3.11665 D3 3.11030 0.00086 -0.00034 -0.00052 -0.00085 3.10944 D4 0.03594 -0.00091 0.00043 -0.00046 -0.00003 0.03591 D5 2.14192 0.00000 0.00118 -0.00907 -0.00789 2.13402 D6 -2.08602 -0.00002 0.00119 -0.00929 -0.00811 -2.09412 D7 0.02127 -0.00002 0.00118 -0.00919 -0.00801 0.01325 D8 -1.06044 -0.00001 0.00097 -0.00783 -0.00687 -1.06731 D9 0.99481 -0.00002 0.00097 -0.00805 -0.00708 0.98773 D10 3.10209 -0.00002 0.00097 -0.00795 -0.00698 3.09510 D11 -3.05433 -0.00346 0.00000 0.00000 0.00000 -3.05433 D12 1.17341 -0.00186 -0.00035 -0.00050 -0.00085 1.17256 D13 -1.17658 -0.00183 -0.00054 0.00067 0.00014 -1.17645 D14 0.02068 -0.00171 -0.00076 -0.00006 -0.00082 0.01986 D15 -2.03477 -0.00011 -0.00112 -0.00056 -0.00167 -2.03644 D16 1.89842 -0.00007 -0.00130 0.00062 -0.00069 1.89774 D17 0.92966 -0.00040 -0.00032 -0.00133 -0.00165 0.92801 D18 3.02330 -0.00040 -0.00035 -0.00136 -0.00170 3.02160 D19 -1.15909 -0.00041 -0.00037 -0.00151 -0.00189 -1.16097 D20 -1.10784 0.00056 -0.00053 -0.00159 -0.00212 -1.10996 D21 0.98579 0.00056 -0.00055 -0.00161 -0.00217 0.98363 D22 3.08660 0.00056 -0.00058 -0.00177 -0.00235 3.08424 D23 -2.99097 -0.00016 -0.00014 -0.00213 -0.00227 -2.99324 D24 -0.89734 -0.00016 -0.00016 -0.00216 -0.00232 -0.89966 D25 1.20346 -0.00017 -0.00019 -0.00231 -0.00251 1.20096 D26 1.38052 -0.00032 0.00169 0.00204 0.00373 1.38425 D27 -0.76363 -0.00033 0.00139 0.00156 0.00295 -0.76067 D28 -2.80945 -0.00033 0.00147 0.00137 0.00284 -2.80661 D29 -2.95166 0.00054 0.00140 0.00226 0.00366 -2.94801 D30 1.18738 0.00052 0.00109 0.00178 0.00288 1.19026 D31 -0.85844 0.00052 0.00117 0.00159 0.00276 -0.85568 D32 -0.97423 -0.00016 0.00141 0.00269 0.00410 -0.97013 D33 -3.11837 -0.00018 0.00111 0.00221 0.00332 -3.11506 D34 1.11899 -0.00018 0.00119 0.00201 0.00320 1.12219 D35 2.95321 -0.00002 -0.00088 -0.00216 -0.00304 2.95017 D36 -1.25618 -0.00003 -0.00080 -0.00207 -0.00287 -1.25905 D37 0.86003 -0.00002 -0.00066 -0.00234 -0.00300 0.85703 D38 -1.18963 0.00000 -0.00063 -0.00170 -0.00233 -1.19196 D39 0.88416 -0.00001 -0.00054 -0.00161 -0.00215 0.88201 D40 3.00037 0.00000 -0.00040 -0.00188 -0.00228 2.99809 D41 0.88214 0.00001 -0.00053 -0.00132 -0.00185 0.88029 D42 2.95593 0.00000 -0.00045 -0.00122 -0.00167 2.95426 D43 -1.21104 0.00001 -0.00031 -0.00150 -0.00181 -1.21285 D44 -3.10076 0.00002 -0.00016 -0.00002 -0.00017 -3.10093 D45 -1.00535 0.00002 -0.00012 -0.00025 -0.00037 -1.00572 D46 1.08643 0.00002 -0.00014 -0.00027 -0.00040 1.08603 D47 0.97388 -0.00001 -0.00052 0.00058 0.00006 0.97394 D48 3.06929 -0.00001 -0.00049 0.00035 -0.00014 3.06915 D49 -1.12211 -0.00001 -0.00050 0.00033 -0.00017 -1.12228 D50 -1.08944 -0.00001 -0.00050 0.00012 -0.00039 -1.08983 D51 1.00597 -0.00001 -0.00047 -0.00012 -0.00059 1.00538 D52 3.09775 -0.00001 -0.00049 -0.00013 -0.00062 3.09713 D53 1.15677 -0.00001 -0.00092 0.00053 -0.00039 1.15638 D54 -1.97227 0.00000 -0.00079 0.00111 0.00032 -1.97195 D55 -2.95533 -0.00001 -0.00090 -0.00086 -0.00176 -2.95709 D56 0.19882 0.00000 -0.00077 -0.00029 -0.00106 0.19776 D57 -0.88390 0.00000 -0.00079 -0.00007 -0.00087 -0.88477 D58 2.27025 0.00001 -0.00067 0.00050 -0.00016 2.27008 D59 -3.12925 0.00001 0.00011 0.00049 0.00060 -3.12866 D60 0.01636 0.00001 0.00007 0.00054 0.00061 0.01697 D61 0.00042 0.00000 -0.00001 -0.00006 -0.00007 0.00034 D62 -3.13716 0.00000 -0.00005 -0.00001 -0.00006 -3.13722 D63 3.12904 -0.00001 -0.00012 -0.00059 -0.00072 3.12833 D64 -0.01396 -0.00001 -0.00006 -0.00057 -0.00062 -0.01459 D65 -0.00041 0.00000 0.00000 -0.00003 -0.00003 -0.00044 D66 3.13977 0.00000 0.00007 -0.00001 0.00006 3.13983 D67 -0.00014 0.00000 0.00001 0.00007 0.00007 -0.00007 D68 -3.13933 0.00000 -0.00002 0.00004 0.00002 -3.13931 D69 3.13749 0.00000 0.00004 0.00001 0.00006 3.13755 D70 -0.00171 0.00000 0.00002 -0.00001 0.00001 -0.00170 D71 -0.00016 0.00000 0.00002 0.00002 0.00003 -0.00012 D72 -3.14054 0.00000 -0.00003 -0.00008 -0.00011 -3.14065 D73 3.13903 0.00000 0.00004 0.00005 0.00009 3.13912 D74 -0.00135 0.00000 -0.00001 -0.00005 -0.00006 -0.00141 D75 0.00017 0.00000 -0.00003 -0.00011 -0.00014 0.00003 D76 -3.14056 0.00000 -0.00003 -0.00004 -0.00007 -3.14062 D77 3.14055 0.00000 0.00002 -0.00001 0.00001 3.14055 D78 -0.00017 0.00000 0.00002 0.00006 0.00008 -0.00010 D79 0.00013 0.00000 0.00002 0.00012 0.00014 0.00026 D80 -3.14007 0.00000 -0.00004 0.00009 0.00005 -3.14002 D81 3.14085 0.00000 0.00002 0.00005 0.00007 3.14092 D82 0.00065 0.00000 -0.00004 0.00002 -0.00002 0.00063 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.016231 0.001800 NO RMS Displacement 0.004072 0.001200 NO Predicted change in Energy=-8.506753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240688 0.357118 -0.091167 2 6 0 1.446713 0.751919 0.344167 3 6 0 2.122756 0.557928 1.690338 4 1 0 3.065428 1.124494 1.631829 5 6 0 2.484510 -0.907347 2.016345 6 1 0 3.074338 -1.355347 1.207333 7 1 0 3.074658 -0.970538 2.937896 8 1 0 1.593342 -1.529921 2.149221 9 14 0 1.311400 1.502583 3.164723 10 6 0 -0.238650 0.689969 3.892483 11 1 0 -0.511800 1.182580 4.833783 12 1 0 -1.093475 0.783491 3.215320 13 1 0 -0.098262 -0.375866 4.106980 14 6 0 0.884766 3.259015 2.600242 15 1 0 0.458033 3.842688 3.424283 16 1 0 1.768143 3.797938 2.237558 17 1 0 0.154707 3.237242 1.783317 18 6 0 2.635678 1.589832 4.524336 19 6 0 3.810609 2.342970 4.333106 20 6 0 4.804970 2.410924 5.309418 21 6 0 4.648453 1.721068 6.513406 22 6 0 3.494656 0.967346 6.730018 23 6 0 2.504550 0.905477 5.746590 24 1 0 1.614300 0.311947 5.941400 25 1 0 3.364076 0.427734 7.664953 26 1 0 5.420299 1.771936 7.277213 27 1 0 5.699863 3.002731 5.132810 28 1 0 3.956432 2.893636 3.405085 29 6 0 -0.778994 -0.502876 0.601629 30 1 0 -1.738840 0.022849 0.703155 31 1 0 -0.983587 -1.406823 0.011244 32 1 0 -0.462520 -0.819800 1.596600 33 1 0 -0.032025 0.649760 -1.106224 34 1 0 2.019371 1.359989 -0.357929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341596 0.000000 3 C 2.599281 1.518830 0.000000 4 H 3.396577 2.101696 1.101386 0.000000 5 C 3.327944 2.574172 1.544077 2.147951 0.000000 6 H 3.556433 2.799069 2.190759 2.515927 1.096860 7 H 4.355374 3.513474 2.190600 2.468817 1.096141 8 H 3.226442 2.913162 2.202264 3.079067 1.095188 9 Si 3.613770 2.921874 1.929892 2.359943 2.915943 10 C 4.026167 3.928719 3.231581 4.026947 3.672454 11 H 5.050025 4.917102 4.148773 4.801296 4.613418 12 H 3.590911 3.833676 3.566594 4.463205 4.135028 13 H 4.275113 4.221091 3.412484 4.287935 3.365106 14 C 4.009928 3.419238 3.107478 3.201451 4.500965 15 H 4.955283 4.474087 4.070322 4.171328 5.352731 16 H 4.426660 3.600900 3.304976 3.032681 4.764642 17 H 3.437469 3.149169 3.325745 3.599853 4.760241 18 C 5.344009 4.426008 3.059323 2.961051 3.542424 19 C 6.021804 4.902151 3.608247 3.055630 4.206005 20 C 7.363227 6.219639 4.870894 4.266798 5.219175 21 C 8.056621 7.017828 5.567229 5.166398 5.640459 22 C 7.582167 6.709663 5.239095 5.118639 5.172387 23 C 6.285314 5.507157 4.088978 4.158583 4.147465 24 H 6.187141 5.617000 4.288422 4.619352 4.201191 25 H 8.361694 7.574648 6.103593 6.080563 5.870507 26 H 9.117188 8.055865 6.600060 6.151013 6.593493 27 H 8.005735 6.788707 5.533839 4.767063 5.944708 28 H 5.697759 4.500540 3.429032 2.658607 4.306115 29 C 1.503099 2.567989 3.275781 4.299910 3.579871 30 H 2.158985 3.287578 4.021537 5.015681 4.519560 31 H 2.149611 3.267623 4.040911 5.042656 4.037029 32 H 2.174441 2.772014 2.930968 4.028392 2.978059 33 H 1.091032 2.073821 3.531610 4.161312 4.302088 34 H 2.059278 1.091157 2.202132 2.260272 3.315771 6 7 8 9 10 6 H 0.000000 7 H 1.772831 0.000000 8 H 1.763797 1.768959 0.000000 9 Si 3.886785 3.045794 3.210423 0.000000 10 C 4.729614 3.827079 3.364977 1.895423 0.000000 11 H 5.696719 4.592710 4.358458 2.492432 1.096960 12 H 5.096794 4.530664 3.702355 2.510593 1.094542 13 H 4.408257 3.433339 2.833053 2.530527 1.096231 14 C 5.294031 4.774805 4.862038 1.893597 3.087385 15 H 6.227318 5.500041 5.637343 2.504336 3.262547 16 H 5.415151 4.993578 5.331457 2.517321 4.052834 17 H 5.472465 5.250198 4.992935 2.501052 3.330451 18 C 4.457467 3.043844 4.057153 1.899967 3.077459 19 C 4.897969 3.669819 4.968391 2.883993 4.395800 20 C 5.831551 4.477989 5.985955 4.198789 5.514299 21 C 6.332187 4.744033 6.240894 4.732583 5.640584 22 C 6.005966 4.279250 5.552931 4.214785 4.697459 23 C 5.103023 3.425378 4.438753 2.906231 3.318027 24 H 5.227138 3.577492 4.215868 3.036330 2.788259 25 H 6.705534 4.938015 6.114835 5.061704 5.223019 26 H 7.219895 5.643835 7.200290 5.819638 6.682123 27 H 6.426165 5.243683 6.805164 5.038097 6.492551 28 H 4.864367 3.990944 5.170034 2.998166 4.763656 29 C 3.992712 4.530727 3.012945 3.867953 3.541832 30 H 5.031929 5.399135 3.950397 4.189618 3.587120 31 H 4.230843 5.022448 3.350620 4.865803 4.473867 32 H 3.598292 3.785951 2.244155 3.316514 2.756919 33 H 4.361478 5.350865 4.241550 4.557750 5.003137 34 H 3.306970 4.172224 3.849530 3.595919 4.859381 11 12 13 14 15 11 H 0.000000 12 H 1.765514 0.000000 13 H 1.768618 1.769072 0.000000 14 C 3.354204 3.227999 4.055733 0.000000 15 H 3.162822 3.436500 4.309494 1.096275 0.000000 16 H 4.333431 4.269867 4.939518 1.096509 1.768249 17 H 3.737808 3.103140 4.303248 1.095822 1.775201 18 C 3.188766 4.033645 3.393020 3.090955 3.320786 19 C 4.503376 5.266067 4.766810 3.521720 3.783500 20 C 5.477509 6.467259 5.766606 4.840133 4.949701 21 C 5.453377 6.687763 5.720081 5.643003 5.621706 22 C 4.437761 5.782548 4.646893 5.396140 5.330718 23 C 3.163601 4.400908 3.332385 4.249982 4.267148 24 H 2.550514 3.871165 2.602125 4.514507 4.487646 25 H 4.858779 6.308372 5.029188 6.309868 6.171732 26 H 6.442631 7.739849 6.716990 6.682554 6.614920 27 H 6.479747 7.399408 6.788630 5.446535 5.576860 28 H 4.993394 5.476338 5.255744 3.196311 3.624894 29 C 4.563253 2.930020 3.573095 4.573224 5.327433 30 H 4.462364 2.702970 3.799539 4.577666 5.178993 31 H 5.494039 3.882738 4.315289 5.653645 6.425299 32 H 3.806745 2.364086 2.575222 4.411260 5.091821 33 H 5.983123 4.451999 5.313547 4.624565 5.564210 34 H 5.778596 4.773915 5.237649 3.693833 4.786094 16 17 18 19 20 16 H 0.000000 17 H 1.767452 0.000000 18 C 3.295103 4.047513 0.000000 19 C 3.268014 4.546070 1.408633 0.000000 20 C 4.536788 5.894160 2.448749 1.395191 0.000000 21 C 5.558098 6.698229 2.832823 2.417118 1.396420 22 C 5.583484 6.385729 2.447522 2.781610 2.412249 23 C 4.606727 5.163954 1.406926 2.402106 2.783779 24 H 5.088639 5.289368 2.164318 3.396386 3.871109 25 H 6.584975 7.265467 3.427026 3.868944 3.399671 26 H 6.545308 7.749611 3.919899 3.403668 2.158508 27 H 4.947046 6.482503 3.428666 2.155016 1.087317 28 H 2.639979 4.147445 2.167261 1.088908 2.139979 29 C 5.259389 4.031956 5.605983 6.564085 7.863470 30 H 5.376301 3.883889 6.016084 7.025375 8.351168 31 H 6.294285 5.099343 6.515137 7.464834 8.726582 32 H 5.168190 4.107971 4.896611 5.979232 7.208956 33 H 4.932798 3.883217 6.301077 6.871615 8.225489 34 H 3.569770 3.403819 4.926375 5.116697 6.401784 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418578 1.396878 0.000000 24 H 3.393950 2.141776 1.087554 0.000000 25 H 2.156014 1.087353 2.155722 2.458812 0.000000 26 H 1.087076 2.157519 3.405166 4.289708 2.487022 27 H 2.157352 3.399529 3.871076 4.958423 4.300960 28 H 3.393445 3.870273 3.397556 4.310870 4.957624 29 C 8.327798 7.614643 6.263844 5.908041 8.241456 30 H 8.800028 8.037701 6.649935 6.226262 8.641199 31 H 9.153234 8.416250 7.099860 6.698502 8.991497 32 H 7.533462 6.723476 5.385398 4.946850 7.281764 33 H 9.006294 8.599129 7.311680 7.245240 9.408312 34 H 7.365982 7.250491 6.140613 6.398751 8.188037 26 27 28 29 30 26 H 0.000000 27 H 2.488268 0.000000 28 H 4.288881 2.456927 0.000000 29 C 9.389858 8.648495 6.466832 0.000000 30 H 9.875770 9.156192 6.926613 1.099091 0.000000 31 H 10.193555 9.504899 7.376713 1.098878 1.758724 32 H 8.578697 8.067930 6.048749 1.091129 1.771241 33 H 10.063257 8.792983 6.426093 2.191642 2.565168 34 H 8.368477 6.811229 4.501616 3.495978 4.127711 31 32 33 34 31 H 0.000000 32 H 1.769027 0.000000 33 H 2.526606 3.106475 0.000000 34 H 4.099914 3.838157 2.296213 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1957794 0.3295581 0.3256893 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6896958936 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000564 -0.000719 0.000219 Rot= 1.000000 0.000034 -0.000002 -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) = -796.934135810 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 0.001826820 -0.003937481 -0.001494870 2 6 -0.002467668 0.005514136 0.002052107 3 6 -0.001413378 0.002017333 0.000997513 4 1 0.002058629 -0.003585050 -0.001553854 5 6 -0.000005222 0.000011061 -0.000002761 6 1 0.000001956 0.000004923 -0.000006209 7 1 0.000001785 -0.000000782 -0.000000301 8 1 0.000000769 -0.000006206 -0.000007545 9 14 0.000002320 -0.000011273 0.000010715 10 6 0.000011055 -0.000008093 -0.000012005 11 1 -0.000000588 -0.000002106 0.000002560 12 1 -0.000002453 -0.000001985 0.000008078 13 1 0.000001806 -0.000000059 0.000000964 14 6 -0.000009367 0.000001378 -0.000002200 15 1 -0.000000331 -0.000001476 0.000006682 16 1 -0.000001898 0.000000681 0.000006415 17 1 -0.000001379 -0.000001083 0.000005059 18 6 -0.000017892 -0.000014669 0.000011749 19 6 0.000039925 0.000014909 0.000020411 20 6 -0.000017604 0.000008629 -0.000041088 21 6 -0.000020239 -0.000030197 0.000025354 22 6 0.000043964 0.000012610 0.000016111 23 6 -0.000016101 0.000005563 -0.000045076 24 1 0.000005683 -0.000004957 0.000006913 25 1 -0.000002130 -0.000007924 -0.000005285 26 1 0.000006177 0.000002191 -0.000006670 27 1 0.000001964 0.000000430 0.000004219 28 1 -0.000004887 0.000000686 -0.000001355 29 6 -0.000003119 -0.000003626 -0.000012188 30 1 0.000002163 0.000000576 0.000000590 31 1 -0.000005978 -0.000000923 0.000004928 32 1 -0.000001859 0.000006849 0.000013590 33 1 0.000002850 0.000004293 0.000004700 34 1 -0.000015770 0.000011643 -0.000007249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005514136 RMS 0.000930756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454662 RMS 0.000416687 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= -7.82D-07 DEPred=-8.51D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.34D-02 DXMaxT set to 7.51D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00108 0.00111 0.00144 0.00188 0.00230 Eigenvalues --- 0.00250 0.01091 0.01309 0.01850 0.01992 Eigenvalues --- 0.02070 0.02138 0.02143 0.02255 0.02360 Eigenvalues --- 0.02374 0.02488 0.02569 0.02785 0.03008 Eigenvalues --- 0.03303 0.03590 0.03802 0.04561 0.04675 Eigenvalues --- 0.04980 0.05114 0.05328 0.05437 0.05717 Eigenvalues --- 0.06906 0.07120 0.08510 0.08940 0.11278 Eigenvalues --- 0.11867 0.12681 0.13278 0.13602 0.14381 Eigenvalues --- 0.14662 0.14776 0.15024 0.15258 0.15488 Eigenvalues --- 0.15760 0.15920 0.15982 0.15992 0.16063 Eigenvalues --- 0.16094 0.16298 0.16392 0.16629 0.17303 Eigenvalues --- 0.17580 0.18705 0.19715 0.19944 0.20170 Eigenvalues --- 0.20609 0.21956 0.22009 0.23245 0.28156 Eigenvalues --- 0.28406 0.32419 0.33465 0.33720 0.33799 Eigenvalues --- 0.33816 0.33986 0.34056 0.34086 0.34174 Eigenvalues --- 0.34205 0.34249 0.34375 0.34573 0.34679 Eigenvalues --- 0.34772 0.34972 0.35116 0.35129 0.35145 Eigenvalues --- 0.35159 0.35177 0.37781 0.41025 0.41415 Eigenvalues --- 0.41759 0.45509 0.45711 0.46661 0.60909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.82811779D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90875 0.07708 0.01417 Iteration 1 RMS(Cart)= 0.00183401 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53525 0.00000 -0.00001 0.00000 -0.00001 2.53524 R2 2.84045 0.00001 0.00000 0.00000 0.00000 2.84045 R3 2.06175 0.00000 0.00000 -0.00002 -0.00002 2.06173 R4 2.87017 -0.00001 0.00003 -0.00006 -0.00003 2.87014 R5 2.06199 0.00000 0.00000 0.00001 0.00000 2.06199 R6 2.08132 0.00000 0.00001 -0.00002 -0.00001 2.08131 R7 2.91788 0.00000 -0.00002 0.00003 0.00001 2.91789 R8 3.64697 -0.00001 0.00001 -0.00001 0.00000 3.64697 R9 2.07276 0.00000 0.00000 0.00000 0.00000 2.07277 R10 2.07141 0.00000 0.00000 0.00002 0.00002 2.07143 R11 2.06960 0.00000 -0.00001 0.00003 0.00002 2.06963 R12 3.58183 -0.00001 0.00002 -0.00001 0.00001 3.58184 R13 3.57838 0.00000 0.00001 -0.00004 -0.00003 3.57835 R14 3.59042 0.00000 0.00000 0.00001 0.00001 3.59042 R15 2.07295 0.00000 0.00000 0.00001 0.00001 2.07296 R16 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06838 R17 2.07158 0.00000 0.00000 -0.00001 -0.00001 2.07157 R18 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R19 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R20 2.07080 0.00000 0.00000 -0.00001 -0.00001 2.07079 R21 2.66193 0.00002 -0.00002 0.00009 0.00007 2.66200 R22 2.65871 -0.00002 0.00002 -0.00009 -0.00007 2.65864 R23 2.63653 -0.00002 0.00002 -0.00010 -0.00008 2.63645 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63885 0.00002 -0.00002 0.00009 0.00008 2.63893 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63633 -0.00002 0.00002 -0.00010 -0.00008 2.63625 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63972 0.00002 -0.00002 0.00010 0.00008 2.63980 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07698 0.00000 -0.00001 0.00000 -0.00001 2.07697 R33 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R34 2.06194 0.00001 0.00000 0.00002 0.00002 2.06196 A1 2.25060 0.00000 -0.00001 -0.00004 -0.00005 2.25055 A2 2.03494 0.00000 0.00001 -0.00002 -0.00001 2.03494 A3 1.99622 0.00001 0.00000 0.00007 0.00007 1.99630 A4 2.27857 0.00002 -0.00004 -0.00002 -0.00006 2.27851 A5 2.01195 0.00007 0.00002 -0.00009 -0.00007 2.01189 A6 1.99092 -0.00001 0.00002 0.00012 0.00013 1.99105 A7 1.84230 0.00004 0.00001 -0.00001 0.00000 1.84230 A8 1.99612 -0.00037 -0.00002 -0.00013 -0.00016 1.99597 A9 2.01250 0.00043 0.00001 0.00025 0.00026 2.01275 A10 1.87428 -0.00119 -0.00003 0.00000 -0.00003 1.87425 A11 1.71997 0.00122 -0.00006 0.00016 0.00010 1.72007 A12 1.98417 -0.00006 0.00008 -0.00022 -0.00014 1.98403 A13 1.93676 -0.00001 -0.00001 -0.00003 -0.00004 1.93673 A14 1.93729 0.00000 0.00000 0.00006 0.00007 1.93736 A15 1.95458 0.00001 0.00000 0.00000 0.00000 1.95458 A16 1.88287 0.00000 0.00001 -0.00005 -0.00005 1.88282 A17 1.87012 0.00000 -0.00001 -0.00002 -0.00003 1.87009 A18 1.87897 0.00000 0.00001 0.00004 0.00004 1.87901 A19 2.01229 -0.00001 0.00010 -0.00018 -0.00008 2.01221 A20 1.89759 0.00000 -0.00005 0.00023 0.00018 1.89777 A21 1.85058 0.00001 0.00001 -0.00006 -0.00004 1.85053 A22 1.90485 0.00000 -0.00006 0.00012 0.00006 1.90491 A23 1.89118 0.00000 -0.00001 -0.00011 -0.00012 1.89105 A24 1.90473 0.00000 0.00000 0.00000 0.00000 1.90473 A25 1.91833 0.00000 -0.00003 -0.00003 -0.00006 1.91827 A26 1.94390 0.00001 0.00002 0.00013 0.00015 1.94405 A27 1.96843 0.00000 0.00001 -0.00005 -0.00003 1.96839 A28 1.87344 0.00000 0.00000 -0.00006 -0.00006 1.87337 A29 1.87612 0.00000 -0.00001 -0.00001 -0.00002 1.87611 A30 1.87984 0.00000 0.00000 0.00001 0.00001 1.87985 A31 1.93636 0.00000 0.00000 -0.00001 -0.00002 1.93634 A32 1.95301 0.00000 0.00003 -0.00005 -0.00002 1.95299 A33 1.93254 0.00000 -0.00003 0.00004 0.00001 1.93254 A34 1.87606 0.00000 0.00000 -0.00001 -0.00001 1.87605 A35 1.88769 0.00000 0.00000 0.00005 0.00005 1.88774 A36 1.87540 0.00000 0.00000 -0.00001 -0.00001 1.87539 A37 2.10455 0.00001 0.00000 0.00005 0.00005 2.10460 A38 2.13456 -0.00001 0.00000 -0.00003 -0.00003 2.13453 A39 2.04400 0.00000 0.00000 -0.00002 -0.00002 2.04399 A40 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A41 2.09183 0.00000 0.00001 -0.00006 -0.00005 2.09178 A42 2.06724 0.00000 -0.00001 0.00006 0.00005 2.06729 A43 2.09370 0.00000 0.00000 0.00002 0.00002 2.09371 A44 2.09373 0.00000 -0.00001 0.00006 0.00005 2.09378 A45 2.09575 -0.00001 0.00001 -0.00008 -0.00007 2.09569 A46 2.08687 0.00000 0.00000 -0.00001 -0.00001 2.08686 A47 2.09798 -0.00001 0.00001 -0.00007 -0.00006 2.09792 A48 2.09833 0.00001 -0.00001 0.00009 0.00007 2.09840 A49 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A50 2.09548 0.00001 -0.00002 0.00009 0.00008 2.09556 A51 2.09236 -0.00001 0.00001 -0.00009 -0.00007 2.09228 A52 2.12234 0.00000 0.00000 0.00002 0.00002 2.12236 A53 2.09136 0.00001 -0.00002 0.00009 0.00007 2.09143 A54 2.06948 -0.00001 0.00002 -0.00011 -0.00009 2.06939 A55 1.94050 -0.00001 -0.00001 -0.00010 -0.00011 1.94039 A56 1.92765 0.00002 -0.00001 0.00020 0.00019 1.92784 A57 1.97112 0.00000 -0.00002 -0.00001 -0.00003 1.97109 A58 1.85512 0.00000 0.00003 -0.00005 -0.00002 1.85510 A59 1.88388 0.00000 0.00001 -0.00005 -0.00004 1.88384 A60 1.88072 0.00000 0.00001 0.00001 0.00002 1.88073 D1 -0.09300 0.00090 -0.00007 0.00074 0.00067 -0.09234 D2 3.11665 -0.00087 -0.00007 0.00050 0.00043 3.11708 D3 3.10944 0.00089 0.00004 0.00028 0.00032 3.10976 D4 0.03591 -0.00088 0.00005 0.00004 0.00008 0.03600 D5 2.13402 0.00000 0.00084 -0.00007 0.00077 2.13479 D6 -2.09412 0.00000 0.00086 -0.00006 0.00080 -2.09333 D7 0.01325 0.00001 0.00085 0.00008 0.00093 0.01419 D8 -1.06731 0.00000 0.00072 0.00039 0.00111 -1.06620 D9 0.98773 0.00000 0.00074 0.00039 0.00113 0.98886 D10 3.09510 0.00001 0.00073 0.00054 0.00127 3.09637 D11 -3.05433 -0.00345 0.00000 0.00000 0.00000 -3.05433 D12 1.17256 -0.00181 0.00004 0.00008 0.00012 1.17268 D13 -1.17645 -0.00178 -0.00007 0.00030 0.00023 -1.17621 D14 0.01986 -0.00170 0.00000 0.00023 0.00023 0.02009 D15 -2.03644 -0.00005 0.00004 0.00031 0.00035 -2.03609 D16 1.89774 -0.00003 -0.00007 0.00053 0.00046 1.89820 D17 0.92801 -0.00038 0.00012 0.00089 0.00101 0.92902 D18 3.02160 -0.00039 0.00012 0.00085 0.00097 3.02257 D19 -1.16097 -0.00038 0.00014 0.00094 0.00107 -1.15990 D20 -1.10996 0.00057 0.00014 0.00098 0.00112 -1.10884 D21 0.98363 0.00057 0.00014 0.00094 0.00108 0.98471 D22 3.08424 0.00057 0.00016 0.00103 0.00118 3.08542 D23 -2.99324 -0.00018 0.00019 0.00089 0.00109 -2.99216 D24 -0.89966 -0.00018 0.00020 0.00085 0.00105 -0.89861 D25 1.20096 -0.00018 0.00021 0.00094 0.00115 1.20210 D26 1.38425 -0.00035 -0.00017 0.00180 0.00162 1.38587 D27 -0.76067 -0.00035 -0.00013 0.00159 0.00145 -0.75922 D28 -2.80661 -0.00035 -0.00011 0.00151 0.00139 -2.80522 D29 -2.94801 0.00054 -0.00020 0.00197 0.00177 -2.94624 D30 1.19026 0.00054 -0.00016 0.00176 0.00160 1.19186 D31 -0.85568 0.00054 -0.00014 0.00168 0.00154 -0.85414 D32 -0.97013 -0.00018 -0.00024 0.00197 0.00174 -0.96839 D33 -3.11506 -0.00018 -0.00019 0.00177 0.00157 -3.11348 D34 1.12219 -0.00018 -0.00018 0.00168 0.00151 1.12370 D35 2.95017 0.00000 0.00019 -0.00122 -0.00103 2.94915 D36 -1.25905 0.00000 0.00018 -0.00123 -0.00105 -1.26009 D37 0.85703 0.00000 0.00021 -0.00115 -0.00094 0.85609 D38 -1.19196 0.00000 0.00015 -0.00095 -0.00080 -1.19275 D39 0.88201 0.00000 0.00014 -0.00096 -0.00082 0.88119 D40 2.99809 0.00000 0.00017 -0.00088 -0.00071 2.99738 D41 0.88029 0.00000 0.00012 -0.00095 -0.00083 0.87946 D42 2.95426 0.00000 0.00011 -0.00096 -0.00085 2.95340 D43 -1.21285 0.00000 0.00013 -0.00089 -0.00075 -1.21360 D44 -3.10093 0.00000 0.00000 -0.00020 -0.00020 -3.10113 D45 -1.00572 0.00000 0.00002 -0.00025 -0.00023 -1.00595 D46 1.08603 0.00000 0.00002 -0.00028 -0.00025 1.08578 D47 0.97394 0.00000 -0.00006 -0.00021 -0.00026 0.97368 D48 3.06915 0.00000 -0.00004 -0.00026 -0.00030 3.06885 D49 -1.12228 0.00000 -0.00003 -0.00029 -0.00032 -1.12260 D50 -1.08983 0.00000 -0.00001 -0.00014 -0.00015 -1.08998 D51 1.00538 0.00000 0.00001 -0.00019 -0.00019 1.00519 D52 3.09713 0.00000 0.00001 -0.00022 -0.00021 3.09692 D53 1.15638 0.00000 -0.00005 0.00117 0.00111 1.15750 D54 -1.97195 0.00000 -0.00011 0.00126 0.00115 -1.97080 D55 -2.95709 0.00000 0.00007 0.00085 0.00093 -2.95617 D56 0.19776 0.00000 0.00002 0.00094 0.00096 0.19872 D57 -0.88477 0.00000 0.00000 0.00093 0.00093 -0.88384 D58 2.27008 0.00000 -0.00005 0.00101 0.00096 2.27105 D59 -3.12866 0.00000 -0.00004 0.00007 0.00003 -3.12863 D60 0.01697 0.00000 -0.00005 0.00009 0.00004 0.01701 D61 0.00034 0.00000 0.00001 -0.00002 -0.00001 0.00033 D62 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D63 3.12833 0.00000 0.00005 -0.00009 -0.00004 3.12829 D64 -0.01459 0.00000 0.00005 -0.00013 -0.00007 -0.01466 D65 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D66 3.13983 0.00000 0.00000 -0.00004 -0.00004 3.13979 D67 -0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00006 D68 -3.13931 0.00000 0.00000 0.00005 0.00004 -3.13927 D69 3.13755 0.00000 0.00000 0.00000 0.00000 3.13754 D70 -0.00170 0.00000 0.00000 0.00003 0.00003 -0.00167 D71 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D72 -3.14065 0.00000 0.00001 0.00002 0.00003 -3.14062 D73 3.13912 0.00000 0.00000 -0.00003 -0.00003 3.13908 D74 -0.00141 0.00000 0.00000 -0.00001 0.00000 -0.00141 D75 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D76 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D77 3.14055 0.00000 0.00000 -0.00004 -0.00004 3.14051 D78 -0.00010 0.00000 -0.00001 -0.00002 -0.00003 -0.00012 D79 0.00026 0.00000 -0.00001 0.00002 0.00001 0.00028 D80 -3.14002 0.00000 -0.00001 0.00006 0.00005 -3.13998 D81 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D82 0.00063 0.00000 0.00000 0.00004 0.00003 0.00066 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006552 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-7.211265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241853 0.357784 -0.091954 2 6 0 1.447961 0.751430 0.344183 3 6 0 2.122800 0.556845 1.690855 4 1 0 3.066080 1.122456 1.633013 5 6 0 2.482902 -0.908824 2.016936 6 1 0 3.073769 -1.356934 1.208739 7 1 0 3.071479 -0.972868 2.939447 8 1 0 1.591034 -1.530798 2.148007 9 14 0 1.311401 1.501903 3.164961 10 6 0 -0.238161 0.688926 3.893370 11 1 0 -0.510697 1.181193 4.835032 12 1 0 -1.093511 0.782609 3.216899 13 1 0 -0.097528 -0.376963 4.107424 14 6 0 0.884098 3.258042 2.600120 15 1 0 0.457161 3.841714 3.424055 16 1 0 1.767284 3.797216 2.237344 17 1 0 0.154082 3.235825 1.783178 18 6 0 2.635868 1.589930 4.524345 19 6 0 3.810064 2.344316 4.333240 20 6 0 4.804497 2.412804 5.309381 21 6 0 4.648884 1.722238 6.513127 22 6 0 3.495902 0.967309 6.729599 23 6 0 2.505650 0.904923 5.746289 24 1 0 1.616034 0.310445 5.941093 25 1 0 3.365941 0.427122 7.664288 26 1 0 5.420847 1.773591 7.276782 27 1 0 5.698784 3.005579 5.132945 28 1 0 3.955137 2.895528 3.405426 29 6 0 -0.779436 -0.500515 0.600581 30 1 0 -1.738926 0.026224 0.700167 31 1 0 -0.984139 -1.405098 0.011199 32 1 0 -0.464545 -0.816333 1.596418 33 1 0 -0.029732 0.650346 -1.107326 34 1 0 2.021750 1.358679 -0.357703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341592 0.000000 3 C 2.599229 1.518814 0.000000 4 H 3.396542 2.101679 1.101381 0.000000 5 C 3.327764 2.574033 1.544082 2.147928 0.000000 6 H 3.556938 2.799269 2.190737 2.515441 1.096863 7 H 4.355090 3.513462 2.190662 2.469248 1.096153 8 H 3.225594 2.912527 2.202276 3.079081 1.095199 9 Si 3.613922 2.922096 1.929894 2.360030 2.915815 10 C 4.027763 3.929841 3.231510 4.026807 3.671239 11 H 5.051685 4.918207 4.148610 4.801012 4.612101 12 H 3.593352 3.835694 3.567132 4.463899 4.134197 13 H 4.276658 4.221823 3.411987 4.287118 3.363277 14 C 4.008895 3.419107 3.107669 3.202666 4.501005 15 H 4.954437 4.474053 4.070467 4.172368 5.352684 16 H 4.425185 3.600394 3.305305 3.034209 4.765238 17 H 3.436123 3.149134 3.325854 3.601196 4.759848 18 C 5.344128 4.425829 3.059276 2.960306 3.543201 19 C 6.021693 4.901978 3.608894 3.055762 4.208271 20 C 7.363100 6.219300 4.871326 4.266470 5.221418 21 C 8.056721 7.017425 5.567186 5.165319 5.641782 22 C 7.582476 6.709263 5.238591 5.117031 5.172547 23 C 6.285636 5.506815 4.088310 4.156975 4.147080 24 H 6.187752 5.616771 4.287429 4.617526 4.199653 25 H 8.362059 7.574151 6.102797 6.078625 5.870017 26 H 9.117278 8.055406 6.600013 6.149880 6.594911 27 H 8.005528 6.788440 5.534613 4.767263 5.947601 28 H 5.697393 4.500477 3.430255 2.660010 4.309115 29 C 1.503101 2.567958 3.275619 4.299762 3.579892 30 H 2.158906 3.287689 4.021934 5.015976 4.520180 31 H 2.149755 3.267507 4.040239 5.042131 4.036042 32 H 2.174430 2.771940 2.930680 4.028096 2.978729 33 H 1.091023 2.073806 3.531565 4.161298 4.301784 34 H 2.059234 1.091159 2.202212 2.260393 3.315590 6 7 8 9 10 6 H 0.000000 7 H 1.772812 0.000000 8 H 1.763790 1.769006 0.000000 9 Si 3.886604 3.045197 3.210867 0.000000 10 C 4.728812 3.824297 3.364435 1.895430 0.000000 11 H 5.695655 4.589685 4.358013 2.492395 1.096964 12 H 5.096721 4.528335 3.701509 2.510714 1.094538 13 H 4.406794 3.429559 2.832295 2.530505 1.096228 14 C 5.294204 4.774974 4.861806 1.893583 3.087445 15 H 6.227375 5.499974 5.637185 2.504311 3.262484 16 H 5.415735 4.994755 5.331677 2.517293 4.052863 17 H 5.472475 5.249882 4.991856 2.501039 3.330685 18 C 4.457466 3.044601 4.059262 1.899970 3.077334 19 C 4.899376 3.673130 4.971504 2.884069 4.395671 20 C 5.832804 4.481374 5.989376 4.198809 5.514095 21 C 6.332363 4.745840 6.243955 4.732606 5.640396 22 C 6.005014 4.278981 5.555182 4.214793 4.697331 23 C 5.101775 3.424124 4.440371 2.906178 3.317900 24 H 5.224970 3.574226 4.216433 3.036327 2.788271 25 H 6.703904 4.936679 6.116626 5.061644 5.222826 26 H 7.220118 5.645799 7.203526 5.819659 6.681942 27 H 6.428189 5.248067 6.808978 5.038167 6.492360 28 H 4.866793 3.995307 5.173244 2.998225 4.763500 29 C 3.993807 4.530227 3.012497 3.867470 3.542628 30 H 5.033270 5.399311 3.950847 4.190147 3.589989 31 H 4.231197 5.020905 3.348621 4.864809 4.473553 32 H 3.600306 3.785722 2.245020 3.314895 2.755548 33 H 4.361771 5.350580 4.240455 4.558094 5.005187 34 H 3.306816 4.172439 3.848789 3.596425 4.860802 11 12 13 14 15 11 H 0.000000 12 H 1.765473 0.000000 13 H 1.768608 1.769074 0.000000 14 C 3.354637 3.227867 4.055714 0.000000 15 H 3.163223 3.435931 4.309514 1.096275 0.000000 16 H 4.333677 4.269840 4.939483 1.096509 1.768244 17 H 3.738617 3.103274 4.303215 1.095816 1.775229 18 C 3.188176 4.033541 3.393221 3.090945 3.320834 19 C 4.502624 5.265947 4.767140 3.521346 3.782959 20 C 5.476601 6.467033 5.766918 4.839840 4.949301 21 C 5.452523 6.687535 5.720357 5.643043 5.621841 22 C 4.437112 5.782377 4.647108 5.396441 5.331302 23 C 3.163078 4.400765 3.332514 4.250292 4.267766 24 H 2.550403 3.871150 2.602147 4.515103 4.488689 25 H 4.858151 6.308118 5.029260 6.310266 6.172522 26 H 6.441762 7.739610 6.717304 6.682578 6.615046 27 H 6.478795 7.399195 6.788999 5.446112 5.576203 28 H 4.992633 5.476204 5.256053 3.195499 3.623735 29 C 4.564093 2.930900 3.574662 4.570805 5.325048 30 H 4.465380 2.706034 3.803439 4.575449 5.176904 31 H 5.493852 3.882594 4.315344 5.651344 6.422925 32 H 3.805373 2.361816 2.575441 4.407583 5.087947 33 H 5.985378 4.455114 5.315409 4.623886 5.563749 34 H 5.780077 4.776451 5.238430 3.694665 4.786972 16 17 18 19 20 16 H 0.000000 17 H 1.767442 0.000000 18 C 3.294985 4.047497 0.000000 19 C 3.267514 4.545747 1.408671 0.000000 20 C 4.536372 5.893881 2.448745 1.395148 0.000000 21 C 5.558010 6.698255 2.832842 2.417128 1.396460 22 C 5.583623 6.386001 2.447542 2.781616 2.412239 23 C 4.606868 5.164226 1.406889 2.402094 2.783754 24 H 5.089028 5.289935 2.164329 3.396408 3.871081 25 H 6.585208 7.265832 3.427006 3.868949 3.399701 26 H 6.545190 7.749622 3.919917 3.403644 2.158506 27 H 4.946502 6.482104 3.428689 2.155008 1.087318 28 H 2.638969 4.146747 2.167265 1.088907 2.139972 29 C 5.256926 4.028676 5.606264 6.564246 7.863875 30 H 5.373715 3.880455 6.017337 7.025957 8.352066 31 H 6.292068 5.096431 6.514839 7.464752 8.726706 32 H 5.164947 4.103360 4.896470 5.979313 7.209453 33 H 4.931417 3.882460 6.301108 6.871195 8.224971 34 H 3.570082 3.405177 4.925953 5.116102 6.400836 21 22 23 24 25 21 C 0.000000 22 C 1.395044 0.000000 23 C 2.418573 1.396921 0.000000 24 H 3.393901 2.141755 1.087552 0.000000 25 H 2.156025 1.087353 2.155717 2.458697 0.000000 26 H 1.087075 2.157525 3.405197 4.289693 2.487123 27 H 2.157349 3.399491 3.871052 4.958396 4.300965 28 H 3.393479 3.870278 3.397522 4.310877 4.957629 29 C 8.328595 7.615634 6.264612 5.909061 8.242610 30 H 8.801767 8.040095 6.652210 6.229273 8.644037 31 H 9.153483 8.416411 7.099724 6.698330 8.991662 32 H 7.534290 6.724289 5.385741 4.947185 7.282709 33 H 9.006093 8.599300 7.311977 7.245984 9.408594 34 H 7.364939 7.249562 6.139933 6.398299 8.187002 26 27 28 29 30 26 H 0.000000 27 H 2.488188 0.000000 28 H 4.288875 2.456977 0.000000 29 C 9.390779 8.648835 6.466564 0.000000 30 H 9.877627 9.156725 6.926304 1.099087 0.000000 31 H 10.193949 9.505146 7.376490 1.098883 1.758710 32 H 8.579748 8.068497 6.048472 1.091141 1.771219 33 H 10.062989 8.792269 6.425337 2.191685 2.564743 34 H 8.367280 6.810292 4.501226 3.495934 4.127616 31 32 33 34 31 H 0.000000 32 H 1.769051 0.000000 33 H 2.527220 3.106516 0.000000 34 H 4.099990 3.838089 2.296137 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959450 0.3295324 0.3256762 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6867488790 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000199 -0.000245 0.000058 Rot= 1.000000 -0.000004 -0.000013 -0.000042 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) = -796.934135870 A.U. after 7 cycles NFock= 7 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 0.001813111 -0.003931897 -0.001480145 2 6 -0.002471944 0.005505000 0.002035262 3 6 -0.001404811 0.002022815 0.000993593 4 1 0.002051862 -0.003580349 -0.001545496 5 6 0.000000501 0.000002053 -0.000005790 6 1 0.000000341 0.000002823 -0.000005571 7 1 0.000001806 0.000001473 -0.000002445 8 1 0.000002609 0.000003600 -0.000002506 9 14 -0.000000410 -0.000007184 0.000008671 10 6 0.000004819 -0.000001339 -0.000000280 11 1 0.000000435 -0.000004214 0.000002558 12 1 -0.000002078 -0.000002510 0.000001416 13 1 0.000000569 -0.000003420 0.000001133 14 6 -0.000001954 0.000002034 0.000000461 15 1 -0.000002542 -0.000001190 0.000005576 16 1 -0.000003059 0.000000974 0.000004400 17 1 -0.000003280 -0.000000284 0.000005157 18 6 -0.000000710 -0.000002747 0.000000431 19 6 0.000005221 0.000002955 0.000001536 20 6 -0.000001569 0.000001312 -0.000005835 21 6 -0.000001414 -0.000006176 0.000001857 22 6 0.000009808 -0.000000295 0.000002381 23 6 -0.000000417 -0.000002016 -0.000007579 24 1 0.000002355 -0.000004732 -0.000000020 25 1 0.000003632 -0.000005591 -0.000003226 26 1 0.000004007 -0.000001938 -0.000003322 27 1 0.000000430 0.000000635 -0.000000490 28 1 -0.000002213 0.000001706 0.000000298 29 6 -0.000001804 -0.000004235 -0.000001148 30 1 -0.000000231 0.000001681 0.000002803 31 1 0.000000889 0.000002531 -0.000000030 32 1 0.000002138 0.000000322 -0.000003257 33 1 -0.000003078 0.000003474 0.000000569 34 1 -0.000003019 0.000004728 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505000 RMS 0.000928666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003453509 RMS 0.000416504 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= -5.99D-08 DEPred=-7.21D-08 R= 8.31D-01 Trust test= 8.31D-01 RLast= 7.38D-03 DXMaxT set to 7.51D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00106 0.00112 0.00156 0.00197 0.00235 Eigenvalues --- 0.00258 0.01095 0.01308 0.01890 0.01992 Eigenvalues --- 0.02070 0.02137 0.02143 0.02255 0.02361 Eigenvalues --- 0.02374 0.02487 0.02573 0.02822 0.03012 Eigenvalues --- 0.03302 0.03573 0.03835 0.04567 0.04712 Eigenvalues --- 0.04993 0.05124 0.05330 0.05437 0.05751 Eigenvalues --- 0.06886 0.07132 0.08512 0.08970 0.11278 Eigenvalues --- 0.11861 0.12675 0.13285 0.13529 0.14241 Eigenvalues --- 0.14479 0.14778 0.15026 0.15261 0.15491 Eigenvalues --- 0.15767 0.15887 0.15973 0.15993 0.16046 Eigenvalues --- 0.16098 0.16281 0.16390 0.16632 0.17300 Eigenvalues --- 0.17588 0.18684 0.19729 0.19931 0.20159 Eigenvalues --- 0.20624 0.21945 0.22010 0.23252 0.28179 Eigenvalues --- 0.28405 0.32423 0.33470 0.33720 0.33801 Eigenvalues --- 0.33823 0.33987 0.34056 0.34086 0.34174 Eigenvalues --- 0.34223 0.34245 0.34369 0.34573 0.34674 Eigenvalues --- 0.34780 0.34970 0.35112 0.35129 0.35142 Eigenvalues --- 0.35159 0.35180 0.36730 0.41029 0.41416 Eigenvalues --- 0.41720 0.45491 0.45711 0.46662 0.60915 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.66022323D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84226 0.14910 0.01111 -0.00247 Iteration 1 RMS(Cart)= 0.00046047 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53524 0.00000 0.00000 0.00001 0.00001 2.53525 R2 2.84045 0.00000 0.00000 0.00000 0.00000 2.84045 R3 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R4 2.87014 0.00000 0.00001 -0.00001 0.00000 2.87014 R5 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R6 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 R7 2.91789 0.00000 0.00000 0.00000 -0.00001 2.91789 R8 3.64697 0.00000 0.00000 0.00000 0.00000 3.64697 R9 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R10 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R11 2.06963 0.00000 0.00000 0.00000 -0.00001 2.06962 R12 3.58184 0.00000 0.00000 -0.00001 -0.00001 3.58183 R13 3.57835 0.00000 0.00001 0.00001 0.00002 3.57837 R14 3.59042 0.00000 0.00000 -0.00002 -0.00002 3.59040 R15 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 R16 2.06838 0.00000 0.00000 0.00000 0.00001 2.06838 R17 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R18 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R19 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R20 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R21 2.66200 0.00000 -0.00001 0.00002 0.00001 2.66201 R22 2.65864 0.00000 0.00001 -0.00002 0.00000 2.65863 R23 2.63645 0.00000 0.00001 -0.00002 0.00000 2.63644 R24 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63893 0.00000 -0.00001 0.00002 0.00001 2.63893 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63625 0.00000 0.00001 -0.00002 0.00000 2.63625 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63980 0.00000 -0.00001 0.00002 0.00001 2.63980 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R33 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R34 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A1 2.25055 0.00000 0.00000 0.00000 0.00000 2.25056 A2 2.03494 0.00000 0.00000 -0.00001 -0.00001 2.03493 A3 1.99630 0.00000 -0.00001 0.00001 0.00000 1.99630 A4 2.27851 0.00003 0.00000 0.00001 0.00002 2.27853 A5 2.01189 0.00009 0.00001 -0.00003 -0.00002 2.01187 A6 1.99105 -0.00002 -0.00002 0.00001 -0.00001 1.99105 A7 1.84230 0.00004 0.00000 0.00002 0.00002 1.84232 A8 1.99597 -0.00037 0.00002 0.00001 0.00003 1.99600 A9 2.01275 0.00043 -0.00004 -0.00005 -0.00009 2.01266 A10 1.87425 -0.00119 0.00000 0.00000 0.00000 1.87426 A11 1.72007 0.00122 -0.00001 -0.00001 -0.00002 1.72004 A12 1.98403 -0.00006 0.00003 0.00003 0.00006 1.98409 A13 1.93673 0.00000 0.00001 0.00000 0.00000 1.93673 A14 1.93736 0.00000 -0.00001 0.00000 -0.00001 1.93735 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.88282 0.00000 0.00001 0.00001 0.00001 1.88284 A17 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A18 1.87901 0.00000 0.00000 -0.00001 -0.00001 1.87900 A19 2.01221 0.00000 0.00002 0.00002 0.00004 2.01225 A20 1.89777 0.00000 -0.00003 -0.00005 -0.00008 1.89769 A21 1.85053 0.00000 0.00002 0.00003 0.00005 1.85058 A22 1.90491 0.00000 -0.00002 -0.00002 -0.00004 1.90487 A23 1.89105 0.00000 0.00002 0.00002 0.00004 1.89110 A24 1.90473 0.00000 0.00000 -0.00001 -0.00001 1.90472 A25 1.91827 0.00000 0.00001 -0.00002 -0.00002 1.91826 A26 1.94405 0.00000 -0.00003 0.00000 -0.00003 1.94402 A27 1.96839 0.00000 0.00001 0.00004 0.00005 1.96845 A28 1.87337 0.00000 0.00001 -0.00001 0.00000 1.87337 A29 1.87611 0.00000 0.00000 -0.00001 0.00000 1.87610 A30 1.87985 0.00000 0.00000 0.00000 0.00000 1.87985 A31 1.93634 0.00000 0.00000 0.00001 0.00001 1.93635 A32 1.95299 0.00000 0.00000 0.00001 0.00001 1.95300 A33 1.93254 0.00000 0.00000 -0.00002 -0.00002 1.93252 A34 1.87605 0.00000 0.00000 0.00000 0.00000 1.87605 A35 1.88774 0.00000 -0.00001 0.00000 -0.00001 1.88773 A36 1.87539 0.00000 0.00000 0.00000 0.00000 1.87539 A37 2.10460 0.00000 -0.00001 0.00002 0.00001 2.10462 A38 2.13453 0.00000 0.00000 -0.00002 -0.00002 2.13451 A39 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A40 2.12411 0.00000 0.00000 0.00000 0.00000 2.12410 A41 2.09178 0.00000 0.00001 -0.00001 0.00000 2.09178 A42 2.06729 0.00000 -0.00001 0.00001 0.00000 2.06730 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09378 0.00000 -0.00001 0.00001 0.00000 2.09378 A45 2.09569 0.00000 0.00001 -0.00001 0.00000 2.09568 A46 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A47 2.09792 0.00000 0.00001 -0.00002 -0.00001 2.09791 A48 2.09840 0.00000 -0.00001 0.00002 0.00001 2.09841 A49 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A50 2.09556 0.00000 -0.00001 0.00002 0.00001 2.09557 A51 2.09228 0.00000 0.00001 -0.00002 -0.00001 2.09228 A52 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A53 2.09143 0.00000 -0.00001 0.00001 0.00000 2.09143 A54 2.06939 0.00000 0.00002 -0.00002 0.00000 2.06939 A55 1.94039 0.00000 0.00002 -0.00001 0.00001 1.94040 A56 1.92784 0.00000 -0.00003 0.00002 -0.00001 1.92783 A57 1.97109 0.00000 0.00000 -0.00002 -0.00001 1.97107 A58 1.85510 0.00000 0.00001 0.00001 0.00002 1.85512 A59 1.88384 0.00000 0.00001 0.00000 0.00000 1.88384 A60 1.88073 0.00000 0.00000 0.00000 0.00000 1.88073 D1 -0.09234 0.00088 -0.00010 -0.00012 -0.00022 -0.09256 D2 3.11708 -0.00089 -0.00008 -0.00001 -0.00009 3.11699 D3 3.10976 0.00088 -0.00004 -0.00005 -0.00008 3.10968 D4 0.03600 -0.00089 -0.00002 0.00006 0.00004 0.03604 D5 2.13479 0.00000 -0.00007 0.00006 -0.00001 2.13478 D6 -2.09333 0.00000 -0.00008 0.00008 0.00000 -2.09332 D7 0.01419 0.00000 -0.00010 0.00008 -0.00001 0.01417 D8 -1.06620 0.00000 -0.00013 -0.00002 -0.00015 -1.06635 D9 0.98886 0.00000 -0.00013 0.00001 -0.00013 0.98873 D10 3.09637 0.00000 -0.00016 0.00001 -0.00015 3.09623 D11 -3.05433 -0.00345 0.00000 0.00000 0.00000 -3.05433 D12 1.17268 -0.00181 -0.00001 -0.00003 -0.00003 1.17265 D13 -1.17621 -0.00179 -0.00003 -0.00003 -0.00005 -1.17627 D14 0.02009 -0.00170 -0.00002 -0.00011 -0.00013 0.01996 D15 -2.03609 -0.00006 -0.00002 -0.00014 -0.00016 -2.03625 D16 1.89820 -0.00003 -0.00004 -0.00014 -0.00018 1.89802 D17 0.92902 -0.00039 -0.00014 0.00002 -0.00012 0.92890 D18 3.02257 -0.00038 -0.00013 0.00002 -0.00011 3.02246 D19 -1.15990 -0.00039 -0.00015 0.00002 -0.00013 -1.16003 D20 -1.10884 0.00057 -0.00015 -0.00002 -0.00017 -1.10901 D21 0.98471 0.00057 -0.00014 -0.00001 -0.00015 0.98455 D22 3.08542 0.00057 -0.00016 -0.00002 -0.00017 3.08525 D23 -2.99216 -0.00018 -0.00015 -0.00002 -0.00017 -2.99233 D24 -0.89861 -0.00018 -0.00014 -0.00001 -0.00016 -0.89877 D25 1.20210 -0.00018 -0.00016 -0.00002 -0.00018 1.20193 D26 1.38587 -0.00035 -0.00032 -0.00014 -0.00046 1.38541 D27 -0.75922 -0.00035 -0.00028 -0.00009 -0.00037 -0.75959 D28 -2.80522 -0.00035 -0.00027 -0.00008 -0.00035 -2.80557 D29 -2.94624 0.00054 -0.00033 -0.00014 -0.00047 -2.94671 D30 1.19186 0.00054 -0.00030 -0.00009 -0.00039 1.19147 D31 -0.85414 0.00054 -0.00029 -0.00008 -0.00036 -0.85451 D32 -0.96839 -0.00019 -0.00033 -0.00013 -0.00046 -0.96886 D33 -3.11348 -0.00019 -0.00030 -0.00008 -0.00037 -3.11386 D34 1.12370 -0.00019 -0.00029 -0.00007 -0.00035 1.12335 D35 2.94915 0.00000 0.00020 0.00009 0.00029 2.94944 D36 -1.26009 0.00000 0.00020 0.00006 0.00026 -1.25983 D37 0.85609 0.00000 0.00019 0.00009 0.00028 0.85637 D38 -1.19275 0.00000 0.00016 0.00003 0.00018 -1.19257 D39 0.88119 0.00000 0.00016 0.00000 0.00015 0.88135 D40 2.99738 0.00000 0.00014 0.00003 0.00017 2.99754 D41 0.87946 0.00000 0.00016 0.00002 0.00018 0.87963 D42 2.95340 0.00000 0.00016 -0.00001 0.00015 2.95355 D43 -1.21360 0.00000 0.00014 0.00002 0.00016 -1.21344 D44 -3.10113 0.00000 0.00004 -0.00002 0.00001 -3.10112 D45 -1.00595 0.00000 0.00004 -0.00002 0.00002 -1.00593 D46 1.08578 0.00000 0.00005 -0.00002 0.00002 1.08580 D47 0.97368 0.00000 0.00005 0.00000 0.00005 0.97373 D48 3.06885 0.00000 0.00006 0.00000 0.00006 3.06891 D49 -1.12260 0.00000 0.00006 0.00000 0.00006 -1.12254 D50 -1.08998 0.00000 0.00004 -0.00001 0.00003 -1.08996 D51 1.00519 0.00000 0.00004 -0.00001 0.00004 1.00523 D52 3.09692 0.00000 0.00005 -0.00001 0.00004 3.09696 D53 1.15750 0.00000 -0.00016 0.00040 0.00024 1.15774 D54 -1.97080 0.00000 -0.00017 0.00042 0.00024 -1.97055 D55 -2.95617 0.00000 -0.00012 0.00045 0.00034 -2.95583 D56 0.19872 0.00000 -0.00013 0.00047 0.00034 0.19906 D57 -0.88384 0.00000 -0.00013 0.00044 0.00031 -0.88353 D58 2.27105 0.00000 -0.00014 0.00045 0.00031 2.27136 D59 -3.12863 0.00000 -0.00001 0.00003 0.00002 -3.12862 D60 0.01701 0.00000 -0.00001 0.00003 0.00002 0.01702 D61 0.00033 0.00000 0.00000 0.00001 0.00001 0.00035 D62 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D63 3.12829 0.00000 0.00001 -0.00002 -0.00001 3.12828 D64 -0.01466 0.00000 0.00002 -0.00003 -0.00002 -0.01467 D65 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00045 D66 3.13979 0.00000 0.00000 -0.00002 -0.00001 3.13978 D67 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00006 D68 -3.13927 0.00000 -0.00001 0.00000 -0.00001 -3.13928 D69 3.13754 0.00000 0.00000 -0.00001 -0.00001 3.13754 D70 -0.00167 0.00000 -0.00001 0.00000 -0.00001 -0.00167 D71 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D72 -3.14062 0.00000 0.00000 0.00000 -0.00001 -3.14063 D73 3.13908 0.00000 0.00000 -0.00001 -0.00001 3.13908 D74 -0.00141 0.00000 0.00000 -0.00001 0.00000 -0.00142 D75 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 D76 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D77 3.14051 0.00000 0.00001 0.00001 0.00001 3.14053 D78 -0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00013 D79 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D80 -3.13998 0.00000 -0.00001 0.00001 0.00000 -3.13998 D81 3.14092 0.00000 0.00000 0.00001 0.00001 3.14092 D82 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-7.693627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -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) 1.5188 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0912 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5441 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9299 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8954 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8936 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9 -DE/DX = 0.0 ! ! R15 R(10,11) 1.097 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -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) 1.4087 -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) 1.0889 -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) 1.395 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.9472 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.5933 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.3794 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.5492 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.2727 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.0789 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.556 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.3606 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 115.3223 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 107.3868 -DE/DX = -0.0012 ! ! A11 A(4,3,9) 98.5526 -DE/DX = 0.0012 ! ! A12 A(5,3,9) 113.6765 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.9662 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0027 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.9889 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8778 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1483 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6595 -DE/DX = 0.0 ! ! A19 A(3,9,10) 115.2912 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.7344 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.0277 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.1434 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.3495 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1328 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.9088 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.386 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.7806 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3364 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.4929 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.7075 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9444 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8982 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7265 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4899 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1594 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4517 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5848 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2993 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1117 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7023 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8502 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4471 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.961 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9649 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.074 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5684 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2019 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2297 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0542 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0667 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8791 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6024 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8303 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5672 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.1764 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.4573 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.935 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2893 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.936 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7581 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -5.2906 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 178.5955 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 178.1763 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 2.0624 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 122.3147 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.9388 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.8128 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -61.0888 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 56.6577 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 177.4092 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -175.0001 -DE/DX = -0.0035 ! ! D12 D(1,2,3,5) 67.1896 -DE/DX = -0.0018 ! ! D13 D(1,2,3,9) -67.3922 -DE/DX = -0.0018 ! ! D14 D(34,2,3,4) 1.1509 -DE/DX = -0.0017 ! ! D15 D(34,2,3,5) -116.6594 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 108.7588 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.2291 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 173.1803 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -66.4574 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -63.5317 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 56.4195 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 176.7818 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -171.438 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -51.4868 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 68.8755 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 79.4045 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -43.5001 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -160.7273 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -168.8069 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 68.2885 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -48.9387 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -55.4849 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) -178.3895 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 64.3833 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 168.9736 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -72.1981 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 49.0503 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -68.3396 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 50.4887 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 171.7371 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 50.3892 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 169.2176 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -69.5341 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.6815 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.6369 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.2104 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 55.7877 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.8323 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -64.3205 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.4514 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.5933 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.4405 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.3197 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.9184 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.3759 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 11.3859 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.6404 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.1215 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2575 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9744 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.019 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7491 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.2378 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8399 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0253 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.897 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0032 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8668 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7681 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0955 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0072 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9444 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8563 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.081 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.001 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9443 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9382 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0071 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0159 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9074 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9613 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01237258 RMS(Int)= 0.00513534 Iteration 2 RMS(Cart)= 0.00011502 RMS(Int)= 0.00513516 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00513516 Iteration 1 RMS(Cart)= 0.00755346 RMS(Int)= 0.00312973 Iteration 2 RMS(Cart)= 0.00460923 RMS(Int)= 0.00348229 Iteration 3 RMS(Cart)= 0.00281160 RMS(Int)= 0.00397923 Iteration 4 RMS(Cart)= 0.00171467 RMS(Int)= 0.00435250 Iteration 5 RMS(Cart)= 0.00104555 RMS(Int)= 0.00459955 Iteration 6 RMS(Cart)= 0.00063748 RMS(Int)= 0.00475620 Iteration 7 RMS(Cart)= 0.00038866 RMS(Int)= 0.00485371 Iteration 8 RMS(Cart)= 0.00023695 RMS(Int)= 0.00491385 Iteration 9 RMS(Cart)= 0.00014445 RMS(Int)= 0.00495076 Iteration 10 RMS(Cart)= 0.00008807 RMS(Int)= 0.00497335 Iteration 11 RMS(Cart)= 0.00005369 RMS(Int)= 0.00498716 Iteration 12 RMS(Cart)= 0.00003273 RMS(Int)= 0.00499559 Iteration 13 RMS(Cart)= 0.00001995 RMS(Int)= 0.00500073 Iteration 14 RMS(Cart)= 0.00001216 RMS(Int)= 0.00500387 Iteration 15 RMS(Cart)= 0.00000742 RMS(Int)= 0.00500578 Iteration 16 RMS(Cart)= 0.00000452 RMS(Int)= 0.00500695 Iteration 17 RMS(Cart)= 0.00000276 RMS(Int)= 0.00500766 Iteration 18 RMS(Cart)= 0.00000168 RMS(Int)= 0.00500810 Iteration 19 RMS(Cart)= 0.00000102 RMS(Int)= 0.00500836 Iteration 20 RMS(Cart)= 0.00000062 RMS(Int)= 0.00500852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240865 0.384289 -0.077852 2 6 0 1.465461 0.734871 0.343521 3 6 0 2.141135 0.532431 1.688618 4 1 0 3.063278 1.133444 1.647933 5 6 0 2.506106 -0.931189 2.018459 6 1 0 3.107263 -1.376159 1.216127 7 1 0 3.086017 -0.991860 2.946675 8 1 0 1.616437 -1.558040 2.140974 9 14 0 1.317088 1.478686 3.154927 10 6 0 -0.229506 0.658136 3.881139 11 1 0 -0.509464 1.153170 4.819170 12 1 0 -1.082724 0.742209 3.200712 13 1 0 -0.082073 -0.405616 4.101178 14 6 0 0.879368 3.228912 2.579750 15 1 0 0.444961 3.813525 3.399107 16 1 0 1.760067 3.772682 2.217786 17 1 0 0.152766 3.197390 1.760069 18 6 0 2.635445 1.582974 4.519088 19 6 0 3.804749 2.345205 4.329078 20 6 0 4.794751 2.425662 5.308808 21 6 0 4.639487 1.739582 6.515166 22 6 0 3.491294 0.977104 6.730634 23 6 0 2.505456 0.902737 5.743716 24 1 0 1.619510 0.302562 5.937800 25 1 0 3.361627 0.440330 7.667329 26 1 0 5.408010 1.800257 7.281608 27 1 0 5.685303 3.024258 5.133125 28 1 0 3.949405 2.893148 3.399265 29 6 0 -0.799183 -0.443086 0.624422 30 1 0 -1.739025 0.115023 0.739974 31 1 0 -1.042233 -1.337092 0.033353 32 1 0 -0.481443 -0.774764 1.614189 33 1 0 -0.034570 0.691263 -1.087930 34 1 0 2.038957 1.344597 -0.356457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341677 0.000000 3 C 2.598728 1.518817 0.000000 4 H 3.391988 2.100803 1.101463 0.000000 5 C 3.355044 2.581495 1.544080 2.170355 0.000000 6 H 3.604136 2.813078 2.190746 2.546861 1.096871 7 H 4.374522 3.519121 2.190656 2.490816 1.096159 8 H 3.253925 2.917374 2.202272 3.095242 1.095199 9 Si 3.578662 2.911920 1.929900 2.332253 2.917674 10 C 3.996230 3.923461 3.231546 4.006938 3.671389 11 H 5.013482 4.909862 4.148656 4.777198 4.613263 12 H 3.553727 3.828425 3.567030 4.444494 4.132515 13 H 4.265271 4.220849 3.412189 4.275554 3.363423 14 C 3.944923 3.400657 3.107601 3.166818 4.501973 15 H 4.887797 4.456022 4.070425 4.135823 5.354140 16 H 4.365677 3.581614 3.305216 2.998110 4.766834 17 H 3.361436 3.129501 3.325766 3.569808 4.759216 18 C 5.320030 4.418541 3.059337 2.937457 3.548365 19 C 5.997291 4.893885 3.609126 3.034252 4.214284 20 C 7.343105 6.212650 4.871527 4.250862 5.228073 21 C 8.040683 7.012353 5.567275 5.151873 5.648426 22 C 7.567840 6.705065 5.238568 5.103087 5.178492 23 C 6.268000 5.501989 4.088236 4.140028 4.152207 24 H 6.172148 5.613072 4.287246 4.601933 4.203502 25 H 8.350456 7.571021 6.102710 6.066510 5.875603 26 H 9.103077 8.050826 6.600106 6.138461 6.601711 27 H 7.985338 6.781495 5.534886 4.753604 5.954326 28 H 5.669037 4.490625 3.430618 2.636085 4.314544 29 C 1.503143 2.568093 3.275610 4.295536 3.620293 30 H 2.159006 3.287874 4.016191 4.992363 4.555240 31 H 2.149851 3.267685 4.045844 5.056248 4.086088 32 H 2.174429 2.772009 2.931248 4.025847 3.018832 33 H 1.091033 2.073896 3.531025 4.156577 4.328629 34 H 2.057412 1.091161 2.202813 2.260840 3.322297 6 7 8 9 10 6 H 0.000000 7 H 1.772832 0.000000 8 H 1.763798 1.769005 0.000000 9 Si 3.887649 3.045665 3.215496 0.000000 10 C 4.730187 3.819477 3.368548 1.895426 0.000000 11 H 5.697380 4.586380 4.363812 2.492381 1.096968 12 H 5.097259 4.522160 3.701305 2.510696 1.094546 13 H 4.408780 3.422478 2.838207 2.530542 1.096231 14 C 5.294305 4.776908 4.863199 1.893599 3.087410 15 H 6.227847 5.501963 5.639944 2.504337 3.262475 16 H 5.415609 4.999028 5.333209 2.517315 4.052843 17 H 5.471954 5.249934 4.990144 2.501043 3.330598 18 C 4.459667 3.050454 4.069370 1.899967 3.077377 19 C 4.901581 3.682881 4.981147 2.884084 4.395687 20 C 5.835366 4.492093 6.000561 4.198822 5.514122 21 C 6.335248 4.754806 6.256733 4.732612 5.640454 22 C 6.007921 4.284789 5.568395 4.214788 4.697416 23 C 5.104370 3.427825 4.452587 2.906160 3.317988 24 H 5.227399 3.573933 4.228207 3.036299 2.788395 25 H 6.706887 4.940820 6.130234 5.061629 5.222922 26 H 7.223096 5.655017 7.216669 5.819669 6.682007 27 H 6.430617 5.259853 6.819537 5.038190 6.492378 28 H 4.868499 4.005442 5.180647 2.998248 4.763484 29 C 4.059688 4.559473 3.062397 3.817757 3.484742 30 H 5.092823 5.419940 4.002632 4.126912 3.527114 31 H 4.314951 5.064492 3.399914 4.820708 4.409866 32 H 3.660456 3.814370 2.300461 3.269041 2.693647 33 H 4.410672 5.371127 4.267435 4.522040 4.973001 34 H 3.319159 4.179240 3.852400 3.587324 4.855345 11 12 13 14 15 11 H 0.000000 12 H 1.765481 0.000000 13 H 1.768613 1.769080 0.000000 14 C 3.354484 3.227862 4.055726 0.000000 15 H 3.163068 3.436010 4.309504 1.096278 0.000000 16 H 4.333568 4.269821 4.939516 1.096510 1.768245 17 H 3.738380 3.103192 4.303208 1.095820 1.775231 18 C 3.188296 4.033582 3.393235 3.090946 3.320834 19 C 4.502618 5.265947 4.767216 3.521213 3.782722 20 C 5.476648 6.467055 5.766968 4.839751 4.949121 21 C 5.452704 6.687606 5.720346 5.643058 5.621843 22 C 4.437427 5.782488 4.647032 5.396539 5.331464 23 C 3.163423 4.400873 3.332421 4.250404 4.267965 24 H 2.550960 3.871306 2.601938 4.515289 4.489030 25 H 4.858549 6.308253 5.029128 6.310408 6.172771 26 H 6.441958 7.739691 6.717293 6.682599 6.615053 27 H 6.478787 7.399200 6.789079 5.445973 5.575926 28 H 4.992511 5.476156 5.256172 3.195226 3.623288 29 C 4.497542 2.850016 3.550139 4.486024 5.231206 30 H 4.385135 2.622846 3.783417 4.465094 5.051703 31 H 5.421189 3.789102 4.282144 5.570016 6.330000 32 H 3.740270 2.275917 2.545757 4.337458 5.009646 33 H 5.944133 4.415163 5.303984 4.552672 5.487437 34 H 5.772193 4.770871 5.237607 3.676493 4.768720 16 17 18 19 20 16 H 0.000000 17 H 1.767451 0.000000 18 C 3.295011 4.047496 0.000000 19 C 3.267410 4.545658 1.408677 0.000000 20 C 4.536319 5.893822 2.448751 1.395152 0.000000 21 C 5.558060 6.698270 2.832850 2.417136 1.396464 22 C 5.583744 6.386075 2.447548 2.781623 2.412241 23 C 4.606992 5.164304 1.406888 2.402098 2.783759 24 H 5.089203 5.290067 2.164329 3.396416 3.871090 25 H 6.585368 7.265940 3.427010 3.868956 3.399707 26 H 6.545246 7.749643 3.919930 3.403652 2.158508 27 H 4.946394 6.482010 3.428699 2.155015 1.087320 28 H 2.638687 4.146564 2.167268 1.088908 2.139978 29 C 5.182786 3.930518 5.574049 6.534159 7.839980 30 H 5.273143 3.757719 5.964274 6.970567 8.300815 31 H 6.223698 4.997109 6.494145 7.450222 8.721188 32 H 5.105679 4.025110 4.869534 5.956196 7.192438 33 H 4.862470 3.798270 6.273976 6.842504 8.200532 34 H 3.549662 3.386774 4.917679 5.106220 6.392052 21 22 23 24 25 21 C 0.000000 22 C 1.395044 0.000000 23 C 2.418581 1.396930 0.000000 24 H 3.393912 2.141767 1.087556 0.000000 25 H 2.156029 1.087353 2.155721 2.458703 0.000000 26 H 1.087080 2.157534 3.405213 4.289714 2.487140 27 H 2.157351 3.399493 3.871060 4.958408 4.300970 28 H 3.393489 3.870285 3.397525 4.310882 4.957637 29 C 8.309275 7.596774 6.240117 5.885411 8.227716 30 H 8.756566 7.999214 6.608596 6.191310 8.608758 31 H 9.152146 8.412012 7.085985 6.681006 8.990595 32 H 7.521000 6.710416 5.365498 4.926281 7.272285 33 H 8.986259 8.581571 7.291628 7.228274 9.394236 34 H 7.357852 7.243701 6.133920 6.393703 8.182194 26 27 28 29 30 26 H 0.000000 27 H 2.488182 0.000000 28 H 4.288884 2.456990 0.000000 29 C 9.374432 8.625511 6.432675 0.000000 30 H 9.834282 9.104069 6.866443 1.099154 0.000000 31 H 10.197343 9.502042 7.358039 1.098946 1.758826 32 H 8.569482 8.052592 6.022665 1.091151 1.771295 33 H 10.044934 8.767059 6.391812 2.191696 2.564849 34 H 8.360514 6.800927 4.489240 3.494706 4.121548 31 32 33 34 31 H 0.000000 32 H 1.769108 0.000000 33 H 2.527229 3.106506 0.000000 34 H 4.103308 3.837650 2.293776 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001336 0.3310080 0.3266170 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.6950755347 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.006433 -0.010730 -0.003417 Rot= 1.000000 0.000275 0.000260 -0.000216 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) = -796.933065978 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 0.001672315 -0.004572545 -0.001835934 2 6 -0.003202321 0.007206822 0.002648864 3 6 -0.004148711 0.004364718 0.002443795 4 1 0.004180220 -0.006543480 -0.002622455 5 6 0.001459083 0.001463165 -0.000855812 6 1 0.000080526 -0.000172560 0.000035739 7 1 0.000002878 -0.000001385 -0.000044301 8 1 -0.000355970 0.000424115 -0.000151641 9 14 -0.001078926 -0.000800940 0.000536937 10 6 -0.000279256 0.000483085 0.000563820 11 1 -0.000031146 -0.000074482 0.000121704 12 1 0.000139617 0.000147949 0.000458653 13 1 0.000023959 -0.000034040 -0.000015208 14 6 0.000046859 0.000038992 -0.000064696 15 1 0.000059685 -0.000035454 0.000047066 16 1 -0.000006058 0.000061681 -0.000006982 17 1 0.000071403 -0.000025133 0.000066011 18 6 0.000038023 0.000021745 -0.000023305 19 6 0.000001234 -0.000028742 0.000050374 20 6 0.000020884 0.000007957 -0.000006166 21 6 0.000004371 0.000002052 -0.000008551 22 6 0.000002432 -0.000002569 -0.000015314 23 6 0.000002830 -0.000024699 0.000003210 24 1 0.000003505 0.000005471 -0.000002616 25 1 0.000003472 -0.000004530 -0.000002956 26 1 0.000001550 0.000000041 -0.000005625 27 1 -0.000000089 -0.000001123 0.000000426 28 1 0.000014526 0.000039075 0.000002494 29 6 0.000352551 -0.000658815 -0.000333143 30 1 0.000087866 0.000014550 -0.000045944 31 1 -0.000066045 0.000031149 -0.000021684 32 1 0.000161688 -0.000242510 -0.000472756 33 1 0.000014194 -0.000040261 -0.000016243 34 1 0.000722852 -0.001049298 -0.000427760 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206822 RMS 0.001458236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006144866 RMS 0.000861211 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 --- 0.00106 0.00111 0.00157 0.00197 0.00235 Eigenvalues --- 0.00258 0.01097 0.01308 0.01891 0.01992 Eigenvalues --- 0.02070 0.02137 0.02143 0.02255 0.02361 Eigenvalues --- 0.02374 0.02487 0.02571 0.02822 0.03009 Eigenvalues --- 0.03285 0.03569 0.03833 0.04573 0.04722 Eigenvalues --- 0.04993 0.05124 0.05330 0.05438 0.05755 Eigenvalues --- 0.06886 0.07133 0.08514 0.08968 0.11285 Eigenvalues --- 0.11862 0.12671 0.13284 0.13530 0.14237 Eigenvalues --- 0.14469 0.14774 0.15023 0.15238 0.15491 Eigenvalues --- 0.15767 0.15875 0.15973 0.15993 0.16044 Eigenvalues --- 0.16097 0.16282 0.16386 0.16631 0.17305 Eigenvalues --- 0.17596 0.18687 0.19728 0.19931 0.20158 Eigenvalues --- 0.20613 0.21945 0.22010 0.23252 0.28179 Eigenvalues --- 0.28405 0.32423 0.33470 0.33721 0.33801 Eigenvalues --- 0.33823 0.33987 0.34056 0.34086 0.34174 Eigenvalues --- 0.34224 0.34245 0.34369 0.34573 0.34674 Eigenvalues --- 0.34779 0.34970 0.35112 0.35129 0.35142 Eigenvalues --- 0.35159 0.35180 0.36730 0.41028 0.41416 Eigenvalues --- 0.41719 0.45491 0.45711 0.46662 0.60914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.23194961D-04 EMin= 1.05777912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05399051 RMS(Int)= 0.00088821 Iteration 2 RMS(Cart)= 0.00133426 RMS(Int)= 0.00007762 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007762 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53540 0.00026 0.00000 -0.00095 -0.00095 2.53445 R2 2.84053 -0.00030 0.00000 -0.00092 -0.00092 2.83961 R3 2.06175 0.00000 0.00000 -0.00010 -0.00010 2.06166 R4 2.87015 0.00065 0.00000 0.00164 0.00164 2.87179 R5 2.06199 0.00007 0.00000 0.00036 0.00036 2.06235 R6 2.08146 0.00002 0.00000 -0.00004 -0.00004 2.08143 R7 2.91789 -0.00155 0.00000 0.00052 0.00052 2.91841 R8 3.64698 0.00159 0.00000 0.00148 0.00148 3.64847 R9 2.07279 0.00008 0.00000 0.00001 0.00001 2.07280 R10 2.07144 -0.00003 0.00000 0.00024 0.00024 2.07167 R11 2.06963 0.00003 0.00000 0.00080 0.00080 2.07043 R12 3.58184 0.00032 0.00000 0.00203 0.00203 3.58387 R13 3.57838 -0.00001 0.00000 -0.00044 -0.00044 3.57794 R14 3.59042 0.00006 0.00000 0.00174 0.00174 3.59215 R15 2.07297 0.00008 0.00000 0.00003 0.00003 2.07300 R16 2.06839 -0.00038 0.00000 -0.00032 -0.00032 2.06807 R17 2.07158 0.00003 0.00000 0.00022 0.00022 2.07180 R18 2.07167 -0.00001 0.00000 -0.00002 -0.00002 2.07165 R19 2.07210 0.00003 0.00000 -0.00004 -0.00004 2.07207 R20 2.07080 -0.00010 0.00000 -0.00014 -0.00014 2.07066 R21 2.66201 0.00004 0.00000 -0.00010 -0.00010 2.66191 R22 2.65863 0.00000 0.00000 0.00002 0.00002 2.65865 R23 2.63645 0.00000 0.00000 0.00009 0.00009 2.63655 R24 2.05774 0.00002 0.00000 0.00002 0.00002 2.05776 R25 2.63893 -0.00002 0.00000 -0.00009 -0.00009 2.63884 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63625 0.00000 0.00000 0.00001 0.00001 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63982 0.00000 0.00000 0.00000 0.00000 2.63981 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05518 -0.00001 0.00000 -0.00005 -0.00005 2.05513 R32 2.07710 -0.00007 0.00000 0.00023 0.00023 2.07733 R33 2.07671 0.00000 0.00000 -0.00053 -0.00053 2.07618 R34 2.06198 -0.00031 0.00000 -0.00001 -0.00001 2.06196 A1 2.25059 0.00043 0.00000 -0.00466 -0.00466 2.24592 A2 2.03495 -0.00019 0.00000 0.00193 0.00192 2.03687 A3 1.99625 -0.00027 0.00000 0.00237 0.00236 1.99861 A4 2.27754 0.00190 0.00000 0.00124 0.00104 2.27858 A5 2.00894 -0.00045 0.00000 0.00282 0.00262 2.01155 A6 1.99192 -0.00119 0.00000 -0.00064 -0.00085 1.99108 A7 1.84108 0.00009 0.00000 -0.00055 -0.00135 1.83973 A8 2.00499 -0.00176 0.00000 -0.01712 -0.01726 1.98773 A9 2.00157 0.00280 0.00000 0.03297 0.03293 2.03450 A10 1.90416 -0.00224 0.00000 -0.02560 -0.02570 1.87846 A11 1.68907 0.00192 0.00000 0.01883 0.01864 1.70772 A12 1.98601 -0.00053 0.00000 -0.00670 -0.00655 1.97946 A13 1.93673 0.00041 0.00000 0.00184 0.00184 1.93857 A14 1.93735 0.00012 0.00000 0.00215 0.00214 1.93950 A15 1.95457 -0.00090 0.00000 -0.00523 -0.00523 1.94935 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0.00000 0.00000 0.00008 0.00008 2.09151 A54 2.06939 0.00000 0.00000 -0.00020 -0.00020 2.06919 A55 1.94041 -0.00002 0.00000 0.00410 0.00410 1.94451 A56 1.92786 -0.00001 0.00000 -0.00226 -0.00226 1.92560 A57 1.97102 -0.00010 0.00000 -0.00314 -0.00314 1.96788 A58 1.85512 0.00000 0.00000 0.00009 0.00010 1.85521 A59 1.88386 0.00023 0.00000 0.00211 0.00211 1.88597 A60 1.88073 -0.00010 0.00000 -0.00077 -0.00078 1.87995 D1 -0.11489 0.00036 0.00000 0.00645 0.00647 -0.10841 D2 3.13930 -0.00263 0.00000 -0.03363 -0.03365 3.10565 D3 3.08736 0.00090 0.00000 0.01410 0.01412 3.10148 D4 0.05836 -0.00209 0.00000 -0.02597 -0.02600 0.03236 D5 2.13478 0.00018 0.00000 -0.05035 -0.05035 2.08442 D6 -2.09330 0.00016 0.00000 -0.04910 -0.04911 -2.14241 D7 0.01417 -0.00004 0.00000 -0.05386 -0.05385 -0.03968 D8 -1.06636 -0.00035 0.00000 -0.05787 -0.05787 -1.12423 D9 0.98875 -0.00037 0.00000 -0.05662 -0.05663 0.93212 D10 3.09623 -0.00057 0.00000 -0.06138 -0.06137 3.03485 D11 -2.96706 -0.00614 0.00000 0.00000 0.00001 -2.96706 D12 1.21855 -0.00236 0.00000 0.04250 0.04245 1.26099 D13 -1.13109 -0.00269 0.00000 0.03540 0.03546 -1.09563 D14 0.06281 -0.00314 0.00000 0.03994 0.03993 0.10275 D15 -2.03476 0.00064 0.00000 0.08244 0.08237 -1.95239 D16 1.89879 0.00032 0.00000 0.07534 0.07538 1.97417 D17 0.93881 -0.00155 0.00000 -0.00870 -0.00859 0.93022 D18 3.03237 -0.00137 0.00000 -0.00648 -0.00637 3.02600 D19 -1.15012 -0.00149 0.00000 -0.00679 -0.00668 -1.15680 D20 -1.12358 0.00106 0.00000 0.02119 0.02110 -1.10248 D21 0.96998 0.00124 0.00000 0.02341 0.02332 0.99330 D22 3.07068 0.00113 0.00000 0.02310 0.02302 3.09369 D23 -2.98769 0.00028 0.00000 0.01638 0.01636 -2.97134 D24 -0.89414 0.00046 0.00000 0.01860 0.01858 -0.87556 D25 1.20656 0.00035 0.00000 0.01830 0.01827 1.22483 D26 1.39413 -0.00054 0.00000 0.03839 0.03832 1.43244 D27 -0.75087 -0.00078 0.00000 0.02575 0.02564 -0.72523 D28 -2.79685 -0.00069 0.00000 0.03067 0.03056 -2.76629 D29 -2.96013 0.00142 0.00000 0.05769 0.05788 -2.90225 D30 1.17806 0.00119 0.00000 0.04506 0.04521 1.22326 D31 -0.86793 0.00127 0.00000 0.04997 0.05013 -0.81780 D32 -0.96413 -0.00027 0.00000 0.03638 0.03634 -0.92779 D33 -3.10913 -0.00051 0.00000 0.02374 0.02366 -3.08546 D34 1.12808 -0.00043 0.00000 0.02866 0.02858 1.15666 D35 2.94944 -0.00022 0.00000 -0.03988 -0.03990 2.90954 D36 -1.25983 -0.00027 0.00000 -0.03964 -0.03966 -1.29949 D37 0.85636 -0.00015 0.00000 -0.03702 -0.03704 0.81932 D38 -1.19257 -0.00001 0.00000 -0.02693 -0.02692 -1.21949 D39 0.88135 -0.00006 0.00000 -0.02669 -0.02668 0.85467 D40 2.99754 0.00006 0.00000 -0.02407 -0.02406 2.97348 D41 0.87964 -0.00004 0.00000 -0.02975 -0.02975 0.84989 D42 2.95355 -0.00009 0.00000 -0.02951 -0.02951 2.92404 D43 -1.21344 0.00003 0.00000 -0.02689 -0.02689 -1.24033 D44 -3.10112 0.00065 0.00000 0.00908 0.00907 -3.09204 D45 -1.00593 0.00063 0.00000 0.00901 0.00900 -0.99693 D46 1.08580 0.00065 0.00000 0.00732 0.00731 1.09311 D47 0.97373 -0.00057 0.00000 -0.00792 -0.00791 0.96582 D48 3.06891 -0.00059 0.00000 -0.00799 -0.00798 3.06093 D49 -1.12254 -0.00058 0.00000 -0.00968 -0.00967 -1.13221 D50 -1.08996 -0.00003 0.00000 -0.00203 -0.00203 -1.09198 D51 1.00523 -0.00005 0.00000 -0.00210 -0.00210 1.00312 D52 3.09696 -0.00004 0.00000 -0.00379 -0.00379 3.09317 D53 1.15774 -0.00054 0.00000 0.00318 0.00316 1.16090 D54 -1.97055 -0.00053 0.00000 0.00401 0.00399 -1.96657 D55 -2.95583 0.00050 0.00000 0.00697 0.00700 -2.94883 D56 0.19906 0.00051 0.00000 0.00780 0.00783 0.20689 D57 -0.88353 0.00005 0.00000 0.00595 0.00595 -0.87758 D58 2.27136 0.00006 0.00000 0.00678 0.00678 2.27814 D59 -3.12862 0.00002 0.00000 0.00087 0.00087 -3.12774 D60 0.01702 0.00002 0.00000 0.00092 0.00092 0.01794 D61 0.00035 0.00001 0.00000 0.00009 0.00009 0.00044 D62 -3.13720 0.00001 0.00000 0.00014 0.00014 -3.13706 D63 3.12828 -0.00002 0.00000 -0.00110 -0.00110 3.12718 D64 -0.01467 -0.00001 0.00000 -0.00066 -0.00066 -0.01533 D65 -0.00045 0.00000 0.00000 -0.00030 -0.00030 -0.00074 D66 3.13978 0.00000 0.00000 0.00015 0.00015 3.13993 D67 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00009 D68 -3.13928 0.00000 0.00000 -0.00007 -0.00007 -3.13935 D69 3.13754 0.00000 0.00000 0.00010 0.00010 3.13764 D70 -0.00167 0.00000 0.00000 -0.00012 -0.00012 -0.00179 D71 -0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00034 D72 -3.14063 0.00000 0.00000 -0.00028 -0.00028 -3.14091 D73 3.13908 0.00000 0.00000 0.00002 0.00002 3.13910 D74 -0.00142 0.00000 0.00000 -0.00006 -0.00006 -0.00147 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.14062 0.00000 0.00000 -0.00005 -0.00005 -3.14067 D77 3.14053 0.00000 0.00000 0.00008 0.00008 3.14061 D78 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D79 0.00027 0.00000 0.00000 0.00025 0.00025 0.00052 D80 -3.13998 0.00000 0.00000 -0.00019 -0.00019 -3.14016 D81 3.14092 0.00000 0.00000 0.00031 0.00031 3.14123 D82 0.00068 0.00000 0.00000 -0.00013 -0.00013 0.00055 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.226406 0.001800 NO RMS Displacement 0.054148 0.001200 NO Predicted change in Energy=-2.790294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287432 0.392161 -0.119646 2 6 0 1.508051 0.710973 0.335543 3 6 0 2.131167 0.521330 1.708573 4 1 0 3.074458 1.089416 1.682864 5 6 0 2.478088 -0.946469 2.040606 6 1 0 3.099826 -1.392268 1.254576 7 1 0 3.028614 -1.018220 2.985915 8 1 0 1.578142 -1.564838 2.130656 9 14 0 1.296515 1.462590 3.173131 10 6 0 -0.231375 0.631565 3.929215 11 1 0 -0.480563 1.111867 4.883462 12 1 0 -1.106361 0.726842 3.278848 13 1 0 -0.078730 -0.435749 4.128009 14 6 0 0.838262 3.207349 2.598105 15 1 0 0.406184 3.790431 3.419767 16 1 0 1.711700 3.756767 2.227242 17 1 0 0.105898 3.168389 1.783989 18 6 0 2.629529 1.582802 4.522943 19 6 0 3.786340 2.360385 4.319546 20 6 0 4.787507 2.452741 5.286873 21 6 0 4.656461 1.763192 6.494071 22 6 0 3.521048 0.985586 6.722824 23 6 0 2.523878 0.899664 5.748308 24 1 0 1.648510 0.287589 5.952803 25 1 0 3.410228 0.445930 7.660284 26 1 0 5.433713 1.832734 7.250899 27 1 0 5.667875 3.063113 5.100704 28 1 0 3.912218 2.911313 3.388750 29 6 0 -0.803194 -0.373920 0.574354 30 1 0 -1.711448 0.234832 0.687949 31 1 0 -1.092227 -1.250698 -0.021288 32 1 0 -0.507038 -0.727373 1.563271 33 1 0 0.060869 0.668784 -1.150370 34 1 0 2.143011 1.247837 -0.371316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341175 0.000000 3 C 2.599697 1.519687 0.000000 4 H 3.391566 2.100505 1.101445 0.000000 5 C 3.355234 2.568136 1.544356 2.151386 0.000000 6 H 3.603087 2.793204 2.192321 2.518497 1.096876 7 H 4.375816 3.510939 2.192540 2.478341 1.096283 8 H 3.249559 2.899423 2.199111 3.079698 1.095624 9 Si 3.606445 2.943056 1.930685 2.349731 2.912438 10 C 4.088979 3.993293 3.244227 4.022966 3.660360 11 H 5.112620 4.979846 4.153286 4.783566 4.590446 12 H 3.688418 3.936806 3.604107 4.489752 4.145056 13 H 4.343049 4.267978 3.413695 4.271704 3.339971 14 C 3.951565 3.435069 3.110879 3.213080 4.500449 15 H 4.908135 4.495511 4.073177 4.175165 5.350991 16 H 4.342464 3.591220 3.303486 3.044375 4.768922 17 H 3.371086 3.178510 3.333815 3.625563 4.756596 18 C 5.334479 4.421777 3.048896 2.916751 3.547131 19 C 5.985205 4.876826 3.597068 3.012346 4.223787 20 C 7.329878 6.189043 4.857028 4.216879 5.237012 21 C 8.044215 6.996221 5.551606 5.109248 5.649860 22 C 7.591298 6.702605 5.223984 5.060772 5.171437 23 C 6.300170 5.510493 4.076374 4.106943 4.142145 24 H 6.223994 5.634943 4.277976 4.572595 4.185258 25 H 8.383439 7.572341 6.088066 6.021326 5.864166 26 H 9.104087 8.030648 6.583614 6.092751 6.603548 27 H 7.958341 6.748589 5.520463 4.722596 5.967888 28 H 5.638621 4.465824 3.421572 2.632717 4.330901 29 C 1.502658 2.564347 3.270840 4.290260 3.639302 30 H 2.161592 3.273541 3.986156 4.962365 4.558220 31 H 2.147584 3.276725 4.064821 5.073611 4.134140 32 H 2.171807 2.763465 2.922412 4.017727 3.030978 33 H 1.090983 2.074621 3.532906 4.157627 4.316749 34 H 2.058809 1.091351 2.203155 2.261050 3.277900 6 7 8 9 10 6 H 0.000000 7 H 1.772715 0.000000 8 H 1.764319 1.770347 0.000000 9 Si 3.883684 3.031442 3.214248 0.000000 10 C 4.727208 3.773478 3.366505 1.896501 0.000000 11 H 5.679673 4.522419 4.356714 2.491234 1.096983 12 H 5.126433 4.497674 3.711698 2.515216 1.094375 13 H 4.390303 3.361434 2.830103 2.531163 1.096348 14 C 5.298700 4.775298 4.851773 1.893365 3.090411 15 H 6.229296 5.494406 5.631536 2.504468 3.262584 16 H 5.420843 5.011023 5.324157 2.516015 4.054521 17 H 5.481193 5.245436 4.969016 2.501406 3.339346 18 C 4.444597 3.047464 4.090976 1.900886 3.072806 19 C 4.893643 3.710484 5.007470 2.884360 4.391266 20 C 5.821664 4.520584 6.033462 4.199444 5.509001 21 C 6.311287 4.763748 6.292156 4.733735 5.634715 22 C 5.977738 4.268748 5.600674 4.216207 4.691509 23 C 5.077234 3.400567 4.478348 2.907722 3.312461 24 H 5.196304 3.523102 4.247969 3.038273 2.783378 25 H 6.671463 4.913154 6.162509 5.063193 5.216954 26 H 7.197469 5.665909 7.254365 5.820791 6.676048 27 H 6.421681 5.300501 6.853103 5.038452 6.487369 28 H 4.871908 4.047748 5.202561 2.997864 4.760117 29 C 4.090636 4.573128 3.084010 3.812504 3.548672 30 H 5.110467 5.414700 4.017663 4.090398 3.585223 31 H 4.384197 5.106726 3.443896 4.824140 4.459871 32 H 3.680604 3.822217 2.317595 3.261961 2.742334 33 H 4.389415 5.363054 4.249272 4.566137 5.088121 34 H 3.244869 4.146120 3.806584 3.650449 4.950967 11 12 13 14 15 11 H 0.000000 12 H 1.764839 0.000000 13 H 1.768416 1.768819 0.000000 14 C 3.369451 3.224574 4.056309 0.000000 15 H 3.178589 3.419536 4.312465 1.096269 0.000000 16 H 4.342466 4.269401 4.939205 1.096491 1.768508 17 H 3.765628 3.108910 4.303293 1.095746 1.775635 18 C 3.166137 4.029555 3.400763 3.090759 3.321729 19 C 4.481435 5.262132 4.774287 3.517367 3.778900 20 C 5.450985 6.461313 5.776383 4.836884 4.946867 21 C 5.422850 6.679955 5.731983 5.642941 5.623691 22 C 4.405915 5.774152 4.659577 5.398784 5.336639 23 C 3.133632 4.393943 3.343990 4.253292 4.273554 24 H 2.521086 3.864233 2.614661 4.520563 4.497726 25 H 4.826227 6.298847 5.042535 6.313961 6.179964 26 H 6.411167 7.731285 6.729450 6.682532 6.617114 27 H 6.454288 7.393753 6.797914 5.441412 5.571349 28 H 4.976815 5.474497 5.260893 3.187783 3.614704 29 C 4.569471 2.935621 3.627276 4.428931 5.186597 30 H 4.459440 2.705728 3.866453 4.357244 4.958779 31 H 5.478359 3.847305 4.348330 5.519256 6.284829 32 H 3.795678 2.327474 2.616557 4.285177 4.969015 33 H 6.074257 4.580804 5.394512 4.593442 5.545275 34 H 5.874889 4.914626 5.292874 3.789396 4.884022 16 17 18 19 20 16 H 0.000000 17 H 1.766709 0.000000 18 C 3.292230 4.047798 0.000000 19 C 3.260636 4.541759 1.408623 0.000000 20 C 4.530167 5.890655 2.448929 1.395201 0.000000 21 C 5.554439 6.698289 2.833080 2.417087 1.396416 22 C 5.582422 6.389051 2.447642 2.781402 2.412139 23 C 4.606580 5.168130 1.406897 2.401849 2.783700 24 H 5.091069 5.296949 2.164364 3.396222 3.871000 25 H 6.585179 7.270573 3.427080 3.868738 3.399598 26 H 6.541591 7.749626 3.920161 3.403687 2.158562 27 H 4.938548 6.476671 3.428801 2.155042 1.087318 28 H 2.627960 4.138770 2.167170 1.088920 2.139928 29 C 5.110705 3.851963 5.586027 6.524316 7.839246 30 H 5.146979 3.620747 5.947123 6.923304 8.264722 31 H 6.163814 4.921672 6.521519 7.462116 8.744330 32 H 5.046896 3.949857 4.892301 5.963588 7.211833 33 H 4.865094 3.854934 6.294435 6.830858 8.183013 34 H 3.637755 3.533227 4.929774 5.093376 6.360838 21 22 23 24 25 21 C 0.000000 22 C 1.395049 0.000000 23 C 2.418626 1.396929 0.000000 24 H 3.393839 2.141618 1.087530 0.000000 25 H 2.155999 1.087355 2.155723 2.458498 0.000000 26 H 1.087081 2.157502 3.405222 4.289556 2.487029 27 H 2.157365 3.399450 3.870997 4.958316 4.300938 28 H 3.393390 3.870075 3.397312 4.310761 4.957430 29 C 8.331754 7.638782 6.281817 5.947786 8.284653 30 H 8.751983 8.022615 6.632287 6.245862 8.653877 31 H 9.196785 8.471500 7.140624 6.750387 9.064060 32 H 7.561575 6.766142 5.417401 4.994449 7.341333 33 H 8.986360 8.605834 7.328812 7.288414 9.428440 34 H 7.329158 7.231499 6.141343 6.415691 8.170404 26 27 28 29 30 26 H 0.000000 27 H 2.488374 0.000000 28 H 4.288878 2.456860 0.000000 29 C 9.399180 8.612535 6.399116 0.000000 30 H 9.832545 9.051297 6.788482 1.099276 0.000000 31 H 10.245982 9.515395 7.348140 1.098667 1.758763 32 H 8.613697 8.062925 6.008513 1.091144 1.772747 33 H 10.040097 8.731966 6.361244 2.192832 2.590142 34 H 8.322799 6.757432 4.476086 3.493495 4.123721 31 32 33 34 31 H 0.000000 32 H 1.768373 0.000000 33 H 2.507762 3.104130 0.000000 34 H 4.102678 3.829731 2.297289 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966442 0.3309201 0.3257399 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9691988536 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000046 -0.003524 0.000944 Rot= 0.999999 -0.000486 -0.000358 -0.001393 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) = -796.933330843 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 0.001845455 -0.004671285 -0.001425602 2 6 -0.002391596 0.006731027 0.002052841 3 6 -0.001822405 0.002083972 0.001075765 4 1 0.002408677 -0.004082835 -0.001702567 5 6 -0.000024419 0.000004657 -0.000032494 6 1 0.000022711 0.000004826 -0.000005616 7 1 0.000013917 -0.000008181 -0.000000771 8 1 0.000053316 -0.000005238 -0.000006110 9 14 -0.000061167 -0.000007192 -0.000003812 10 6 0.000051479 -0.000099150 -0.000072190 11 1 -0.000002569 -0.000022481 -0.000009643 12 1 0.000009507 0.000024220 -0.000074942 13 1 0.000005927 0.000012158 -0.000019492 14 6 -0.000006956 -0.000000449 -0.000023724 15 1 -0.000013646 -0.000007686 -0.000000627 16 1 -0.000003597 0.000002523 0.000017792 17 1 -0.000019656 -0.000018110 -0.000008634 18 6 0.000015474 0.000032422 0.000028782 19 6 0.000030197 0.000023358 0.000016401 20 6 -0.000021631 0.000008149 -0.000035491 21 6 -0.000022177 -0.000020406 0.000023117 22 6 0.000044671 0.000000331 0.000013415 23 6 -0.000014696 -0.000002509 -0.000048107 24 1 0.000005371 0.000002246 0.000002858 25 1 0.000002254 -0.000008926 -0.000005689 26 1 0.000005441 0.000008479 -0.000007656 27 1 -0.000000360 0.000006827 0.000007702 28 1 -0.000023311 0.000002086 -0.000005325 29 6 -0.000184642 0.000048227 -0.000037655 30 1 0.000052452 0.000029330 0.000079251 31 1 -0.000019210 -0.000004400 0.000043766 32 1 -0.000041084 0.000002301 0.000107057 33 1 0.000039123 -0.000027742 -0.000000479 34 1 0.000067149 -0.000040548 0.000057878 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731027 RMS 0.001070162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003732096 RMS 0.000459096 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= -2.65D-04 DEPred=-2.79D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.2637D+00 7.7193D-01 Trust test= 9.49D-01 RLast= 2.57D-01 DXMaxT set to 7.72D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00111 0.00157 0.00197 0.00235 Eigenvalues --- 0.00258 0.01074 0.01308 0.01891 0.01992 Eigenvalues --- 0.02070 0.02137 0.02143 0.02255 0.02362 Eigenvalues --- 0.02374 0.02488 0.02571 0.02811 0.03011 Eigenvalues --- 0.03307 0.03561 0.03838 0.04542 0.04750 Eigenvalues --- 0.05007 0.05132 0.05348 0.05422 0.05780 Eigenvalues --- 0.06872 0.07156 0.08561 0.08964 0.11295 Eigenvalues --- 0.11863 0.12700 0.13269 0.13526 0.14246 Eigenvalues --- 0.14514 0.14792 0.15042 0.15338 0.15514 Eigenvalues --- 0.15778 0.15943 0.15978 0.15994 0.16057 Eigenvalues --- 0.16099 0.16281 0.16387 0.16667 0.17302 Eigenvalues --- 0.17625 0.18681 0.19729 0.19931 0.20161 Eigenvalues --- 0.21419 0.21958 0.22010 0.23252 0.28195 Eigenvalues --- 0.28444 0.32476 0.33517 0.33721 0.33801 Eigenvalues --- 0.33844 0.33986 0.34057 0.34086 0.34175 Eigenvalues --- 0.34234 0.34245 0.34373 0.34576 0.34674 Eigenvalues --- 0.34784 0.34978 0.35112 0.35129 0.35142 Eigenvalues --- 0.35160 0.35180 0.36754 0.41324 0.41423 Eigenvalues --- 0.41815 0.45491 0.45711 0.46662 0.60962 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.40542382D-05 EMin= 1.03918507D-03 Quartic linear search produced a step of 0.01215. Iteration 1 RMS(Cart)= 0.02674380 RMS(Int)= 0.00019631 Iteration 2 RMS(Cart)= 0.00031746 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 -0.00003 -0.00001 -0.00006 -0.00007 2.53438 R2 2.83961 0.00018 -0.00001 0.00038 0.00037 2.83998 R3 2.06166 -0.00001 0.00000 -0.00008 -0.00008 2.06158 R4 2.87179 -0.00028 0.00002 -0.00064 -0.00062 2.87117 R5 2.06235 -0.00002 0.00000 -0.00004 -0.00004 2.06232 R6 2.08143 0.00000 0.00000 -0.00031 -0.00031 2.08111 R7 2.91841 0.00002 0.00001 0.00052 0.00053 2.91894 R8 3.64847 -0.00016 0.00002 -0.00029 -0.00027 3.64820 R9 2.07280 0.00001 0.00000 0.00004 0.00004 2.07284 R10 2.07167 0.00001 0.00000 0.00024 0.00024 2.07192 R11 2.07043 -0.00004 0.00001 -0.00005 -0.00004 2.07039 R12 3.58387 -0.00009 0.00002 -0.00004 -0.00002 3.58385 R13 3.57794 0.00000 -0.00001 -0.00018 -0.00019 3.57775 R14 3.59215 0.00001 0.00002 -0.00015 -0.00013 3.59203 R15 2.07300 -0.00002 0.00000 -0.00003 -0.00003 2.07297 R16 2.06807 0.00004 0.00000 0.00001 0.00000 2.06807 R17 2.07180 -0.00002 0.00000 -0.00007 -0.00007 2.07173 R18 2.07165 0.00000 0.00000 0.00004 0.00004 2.07169 R19 2.07207 0.00000 0.00000 -0.00007 -0.00007 2.07200 R20 2.07066 0.00002 0.00000 -0.00006 -0.00007 2.07059 R21 2.66191 0.00000 0.00000 0.00020 0.00020 2.66211 R22 2.65865 -0.00003 0.00000 -0.00029 -0.00029 2.65836 R23 2.63655 -0.00002 0.00000 -0.00033 -0.00033 2.63622 R24 2.05776 0.00000 0.00000 -0.00007 -0.00007 2.05769 R25 2.63884 0.00002 0.00000 0.00033 0.00032 2.63917 R26 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R27 2.63626 -0.00002 0.00000 -0.00031 -0.00031 2.63596 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63981 0.00002 0.00000 0.00034 0.00034 2.64016 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05513 0.00000 0.00000 0.00005 0.00005 2.05518 R32 2.07733 -0.00002 0.00000 0.00016 0.00016 2.07749 R33 2.07618 -0.00001 -0.00001 -0.00020 -0.00021 2.07597 R34 2.06196 0.00008 0.00000 0.00013 0.00013 2.06209 A1 2.24592 -0.00004 -0.00006 0.00035 0.00028 2.24621 A2 2.03687 -0.00001 0.00002 -0.00013 -0.00012 2.03675 A3 1.99861 0.00006 0.00003 0.00015 0.00017 1.99878 A4 2.27858 -0.00026 0.00001 -0.00013 -0.00013 2.27845 A5 2.01155 0.00033 0.00003 0.00054 0.00056 2.01212 A6 1.99108 0.00004 -0.00001 0.00001 -0.00001 1.99107 A7 1.83973 0.00009 -0.00002 0.00029 0.00025 1.83998 A8 1.98773 -0.00018 -0.00021 -0.00158 -0.00179 1.98594 A9 2.03450 0.00002 0.00040 0.00040 0.00080 2.03530 A10 1.87846 -0.00150 -0.00031 -0.00217 -0.00248 1.87598 A11 1.70772 0.00157 0.00023 0.00543 0.00565 1.71337 A12 1.97946 0.00007 -0.00008 -0.00139 -0.00147 1.97799 A13 1.93857 -0.00002 0.00002 -0.00008 -0.00006 1.93851 A14 1.93950 0.00000 0.00003 0.00022 0.00025 1.93974 A15 1.94935 0.00005 -0.00006 0.00020 0.00014 1.94948 A16 1.88249 -0.00001 0.00000 -0.00051 -0.00052 1.88198 A17 1.87036 -0.00001 0.00000 0.00004 0.00005 1.87041 A18 1.88039 -0.00002 0.00002 0.00010 0.00012 1.88051 A19 2.02314 -0.00027 0.00013 -0.00345 -0.00332 2.01982 A20 1.90023 0.00006 0.00003 0.00194 0.00197 1.90220 A21 1.84038 0.00014 -0.00012 0.00106 0.00094 1.84131 A22 1.90698 0.00007 0.00003 0.00017 0.00020 1.90718 A23 1.88554 0.00009 -0.00007 0.00011 0.00004 1.88558 A24 1.90404 -0.00009 -0.00001 0.00033 0.00032 1.90436 A25 1.91553 0.00004 -0.00003 0.00022 0.00019 1.91572 A26 1.94879 -0.00011 0.00006 -0.00053 -0.00048 1.94831 A27 1.96785 0.00000 -0.00001 0.00043 0.00042 1.96827 A28 1.87257 0.00003 -0.00001 -0.00005 -0.00006 1.87251 A29 1.87564 0.00000 -0.00001 -0.00008 -0.00009 1.87555 A30 1.87951 0.00004 0.00000 0.00001 0.00000 1.87951 A31 1.93681 0.00000 0.00001 -0.00012 -0.00011 1.93670 A32 1.95160 0.00000 -0.00002 0.00064 0.00062 1.95222 A33 1.93333 -0.00003 0.00001 -0.00065 -0.00064 1.93270 A34 1.87649 0.00000 0.00001 0.00010 0.00011 1.87659 A35 1.88846 0.00000 0.00001 0.00013 0.00014 1.88861 A36 1.87436 0.00001 -0.00001 -0.00010 -0.00011 1.87425 A37 2.10398 0.00000 -0.00001 0.00036 0.00035 2.10433 A38 2.13543 -0.00001 0.00001 -0.00042 -0.00041 2.13502 A39 2.04370 0.00001 0.00000 0.00004 0.00004 2.04374 A40 2.12437 -0.00001 0.00000 -0.00010 -0.00010 2.12427 A41 2.09168 -0.00002 0.00000 -0.00031 -0.00031 2.09137 A42 2.06713 0.00003 0.00000 0.00042 0.00041 2.06754 A43 2.09364 0.00000 0.00000 0.00011 0.00011 2.09376 A44 2.09376 0.00001 0.00000 0.00019 0.00019 2.09395 A45 2.09578 -0.00001 0.00000 -0.00030 -0.00030 2.09548 A46 2.08677 0.00000 0.00000 -0.00002 -0.00002 2.08675 A47 2.09807 -0.00001 0.00000 -0.00031 -0.00031 2.09776 A48 2.09835 0.00001 0.00000 0.00032 0.00032 2.09867 A49 2.09540 -0.00001 0.00000 -0.00010 -0.00010 2.09530 A50 2.09550 0.00001 0.00000 0.00038 0.00038 2.09589 A51 2.09228 0.00000 0.00000 -0.00028 -0.00028 2.09200 A52 2.12249 0.00000 0.00000 0.00007 0.00007 2.12256 A53 2.09151 0.00000 0.00000 0.00026 0.00026 2.09177 A54 2.06919 0.00000 0.00000 -0.00033 -0.00033 2.06886 A55 1.94451 -0.00006 0.00005 -0.00047 -0.00042 1.94409 A56 1.92560 0.00008 -0.00003 0.00090 0.00087 1.92647 A57 1.96788 0.00005 -0.00004 0.00019 0.00015 1.96803 A58 1.85521 0.00002 0.00000 0.00020 0.00020 1.85541 A59 1.88597 -0.00007 0.00003 -0.00087 -0.00085 1.88513 A60 1.87995 -0.00003 -0.00001 0.00005 0.00004 1.87999 D1 -0.10841 0.00119 0.00008 0.01118 0.01126 -0.09716 D2 3.10565 -0.00076 -0.00041 0.00339 0.00298 3.10862 D3 3.10148 0.00108 0.00017 0.00436 0.00454 3.10602 D4 0.03236 -0.00087 -0.00032 -0.00343 -0.00374 0.02861 D5 2.08442 -0.00011 -0.00061 -0.02913 -0.02974 2.05469 D6 -2.14241 -0.00006 -0.00060 -0.02860 -0.02920 -2.17161 D7 -0.03968 -0.00001 -0.00065 -0.02778 -0.02844 -0.06812 D8 -1.12423 0.00000 -0.00070 -0.02245 -0.02315 -1.14738 D9 0.93212 0.00004 -0.00069 -0.02192 -0.02261 0.90951 D10 3.03485 0.00009 -0.00075 -0.02110 -0.02185 3.01300 D11 -2.96706 -0.00373 0.00000 0.00000 0.00000 -2.96706 D12 1.26099 -0.00186 0.00052 0.00332 0.00383 1.26483 D13 -1.09563 -0.00178 0.00043 0.00689 0.00732 -1.08831 D14 0.10275 -0.00180 0.00049 0.00773 0.00822 0.11096 D15 -1.95239 0.00008 0.00100 0.01105 0.01205 -1.94034 D16 1.97417 0.00015 0.00092 0.01462 0.01554 1.98971 D17 0.93022 -0.00028 -0.00010 0.00457 0.00446 0.93468 D18 3.02600 -0.00030 -0.00008 0.00402 0.00394 3.02994 D19 -1.15680 -0.00029 -0.00008 0.00444 0.00436 -1.15244 D20 -1.10248 0.00070 0.00026 0.00653 0.00679 -1.09569 D21 0.99330 0.00068 0.00028 0.00598 0.00626 0.99957 D22 3.09369 0.00069 0.00028 0.00640 0.00668 3.10037 D23 -2.97134 -0.00038 0.00020 0.00194 0.00214 -2.96920 D24 -0.87556 -0.00040 0.00023 0.00139 0.00161 -0.87394 D25 1.22483 -0.00038 0.00022 0.00181 0.00203 1.22686 D26 1.43244 -0.00043 0.00047 0.01411 0.01457 1.44702 D27 -0.72523 -0.00038 0.00031 0.01484 0.01515 -0.71008 D28 -2.76629 -0.00038 0.00037 0.01296 0.01333 -2.75297 D29 -2.90225 0.00060 0.00070 0.01781 0.01851 -2.88373 D30 1.22326 0.00066 0.00055 0.01854 0.01909 1.24236 D31 -0.81780 0.00066 0.00061 0.01666 0.01727 -0.80053 D32 -0.92779 -0.00025 0.00044 0.01775 0.01819 -0.90960 D33 -3.08546 -0.00019 0.00029 0.01848 0.01877 -3.06670 D34 1.15666 -0.00020 0.00035 0.01660 0.01695 1.17360 D35 2.90954 0.00005 -0.00048 -0.01475 -0.01523 2.89431 D36 -1.29949 0.00005 -0.00048 -0.01500 -0.01548 -1.31497 D37 0.81932 0.00002 -0.00045 -0.01508 -0.01553 0.80380 D38 -1.21949 -0.00001 -0.00033 -0.01457 -0.01490 -1.23439 D39 0.85467 0.00000 -0.00032 -0.01483 -0.01515 0.83952 D40 2.97348 -0.00003 -0.00029 -0.01490 -0.01519 2.95829 D41 0.84989 -0.00002 -0.00036 -0.01402 -0.01438 0.83551 D42 2.92404 -0.00002 -0.00036 -0.01427 -0.01463 2.90941 D43 -1.24033 -0.00005 -0.00033 -0.01435 -0.01467 -1.25500 D44 -3.09204 -0.00014 0.00011 -0.00553 -0.00542 -3.09747 D45 -0.99693 -0.00014 0.00011 -0.00505 -0.00494 -1.00188 D46 1.09311 -0.00014 0.00009 -0.00519 -0.00511 1.08801 D47 0.96582 0.00010 -0.00010 -0.00263 -0.00273 0.96309 D48 3.06093 0.00011 -0.00010 -0.00215 -0.00225 3.05868 D49 -1.13221 0.00011 -0.00012 -0.00229 -0.00241 -1.13462 D50 -1.09198 0.00001 -0.00002 -0.00306 -0.00308 -1.09506 D51 1.00312 0.00001 -0.00003 -0.00257 -0.00260 1.00052 D52 3.09317 0.00002 -0.00005 -0.00272 -0.00276 3.09041 D53 1.16090 0.00013 0.00004 0.02413 0.02417 1.18506 D54 -1.96657 0.00012 0.00005 0.02549 0.02554 -1.94103 D55 -2.94883 -0.00006 0.00009 0.02070 0.02078 -2.92805 D56 0.20689 -0.00007 0.00010 0.02206 0.02215 0.22905 D57 -0.87758 0.00002 0.00007 0.02115 0.02122 -0.85636 D58 2.27814 0.00001 0.00008 0.02251 0.02260 2.30074 D59 -3.12774 -0.00002 0.00001 0.00115 0.00116 -3.12658 D60 0.01794 0.00000 0.00001 0.00156 0.00157 0.01951 D61 0.00044 -0.00001 0.00000 -0.00014 -0.00014 0.00030 D62 -3.13706 0.00001 0.00000 0.00026 0.00026 -3.13679 D63 3.12718 0.00001 -0.00001 -0.00146 -0.00148 3.12570 D64 -0.01533 0.00001 -0.00001 -0.00184 -0.00185 -0.01718 D65 -0.00074 0.00000 0.00000 -0.00015 -0.00015 -0.00090 D66 3.13993 0.00000 0.00000 -0.00053 -0.00053 3.13940 D67 0.00009 0.00001 0.00000 0.00019 0.00020 0.00029 D68 -3.13935 0.00001 0.00000 0.00059 0.00059 -3.13876 D69 3.13764 -0.00001 0.00000 -0.00021 -0.00021 3.13744 D70 -0.00179 0.00000 0.00000 0.00019 0.00018 -0.00161 D71 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00029 D72 -3.14091 0.00000 0.00000 0.00019 0.00018 -3.14072 D73 3.13910 0.00000 0.00000 -0.00034 -0.00034 3.13875 D74 -0.00147 0.00000 0.00000 -0.00021 -0.00021 -0.00168 D75 0.00004 -0.00001 0.00000 -0.00034 -0.00034 -0.00030 D76 -3.14067 0.00000 0.00000 -0.00006 -0.00006 -3.14073 D77 3.14061 -0.00001 0.00000 -0.00047 -0.00047 3.14014 D78 -0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00030 D79 0.00052 0.00001 0.00000 0.00039 0.00039 0.00091 D80 -3.14016 0.00001 0.00000 0.00076 0.00076 -3.13940 D81 3.14123 0.00000 0.00000 0.00011 0.00012 3.14135 D82 0.00055 0.00000 0.00000 0.00048 0.00048 0.00103 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.121440 0.001800 NO RMS Displacement 0.026756 0.001200 NO Predicted change in Energy=-1.233336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300247 0.396821 -0.123904 2 6 0 1.522914 0.698843 0.337095 3 6 0 2.134936 0.505031 1.714161 4 1 0 3.086799 1.058463 1.692152 5 6 0 2.461601 -0.967032 2.049155 6 1 0 3.086316 -1.419614 1.269357 7 1 0 3.001976 -1.045654 2.999910 8 1 0 1.553831 -1.575153 2.129724 9 14 0 1.299584 1.453942 3.173186 10 6 0 -0.225042 0.619611 3.932191 11 1 0 -0.467823 1.092901 4.891561 12 1 0 -1.103571 0.721698 3.287656 13 1 0 -0.073465 -0.449483 4.121833 14 6 0 0.834409 3.194111 2.590195 15 1 0 0.396903 3.778032 3.408410 16 1 0 1.705716 3.746845 2.219353 17 1 0 0.104542 3.147725 1.774274 18 6 0 2.631739 1.585065 4.522736 19 6 0 3.773643 2.386428 4.326792 20 6 0 4.774311 2.485996 5.293667 21 6 0 4.658205 1.779809 6.492949 22 6 0 3.538090 0.978454 6.714046 23 6 0 2.540870 0.885731 5.739945 24 1 0 1.677213 0.255429 5.938931 25 1 0 3.438609 0.425574 7.645047 26 1 0 5.435364 1.855309 7.249296 27 1 0 5.642728 3.115134 5.113914 28 1 0 3.887240 2.950593 3.402412 29 6 0 -0.810833 -0.338621 0.571217 30 1 0 -1.697717 0.299095 0.695124 31 1 0 -1.132434 -1.201141 -0.028332 32 1 0 -0.520919 -0.708399 1.556081 33 1 0 0.085401 0.668975 -1.158277 34 1 0 2.173203 1.216126 -0.370397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341138 0.000000 3 C 2.599284 1.519356 0.000000 4 H 3.391269 2.100296 1.101279 0.000000 5 C 3.354659 2.566598 1.544636 2.149640 0.000000 6 H 3.605939 2.793062 2.192540 2.513885 1.096898 7 H 4.374733 3.510196 2.193065 2.478857 1.096413 8 H 3.246381 2.895778 2.199441 3.078537 1.095604 9 Si 3.603745 2.943376 1.930544 2.354571 2.911158 10 C 4.096031 3.998292 3.240723 4.022271 3.644353 11 H 5.121459 4.986128 4.149195 4.782545 4.572102 12 H 3.703376 3.950286 3.607044 4.496471 4.134749 13 H 4.345362 4.265128 3.403677 4.261985 3.315179 14 C 3.934017 3.431743 3.112869 3.231213 4.500621 15 H 4.890723 4.492469 4.074773 4.192510 5.350344 16 H 4.323061 3.587008 3.308898 3.068017 4.777129 17 H 3.347962 3.174001 3.333158 3.642200 4.750001 18 C 5.332827 4.419782 3.049816 2.914891 3.558194 19 C 5.985959 4.881742 3.612597 3.029286 4.260842 20 C 7.330210 6.191374 4.868613 4.225690 5.272465 21 C 8.042835 6.992358 5.552365 5.102676 5.667231 22 C 7.588114 6.693625 5.214578 5.042765 5.167683 23 C 6.296360 5.501086 4.064069 4.088093 4.130490 24 H 6.218842 5.621476 4.256818 4.546089 4.152112 25 H 8.378947 7.559810 6.072997 5.996772 5.848752 26 H 9.102785 8.026406 6.584360 6.085439 6.621959 27 H 7.960280 6.754948 5.538552 4.740371 6.014681 28 H 5.641203 4.478457 3.449860 2.673172 4.383096 29 C 1.502853 2.564667 3.270417 4.289508 3.645275 30 H 2.161531 3.265034 3.971156 4.945938 4.553725 31 H 2.148300 3.285475 4.077133 5.086040 4.157866 32 H 2.172135 2.764689 2.924204 4.019446 3.034047 33 H 1.090942 2.074482 3.532474 4.157529 4.313985 34 H 2.059122 1.091331 2.202839 2.261333 3.271633 6 7 8 9 10 6 H 0.000000 7 H 1.772504 0.000000 8 H 1.764351 1.770513 0.000000 9 Si 3.882563 3.029215 3.213856 0.000000 10 C 4.713196 3.749120 3.351159 1.896492 0.000000 11 H 5.662596 4.493469 4.339740 2.491363 1.096967 12 H 5.119952 4.479046 3.698394 2.514844 1.094377 13 H 4.366004 3.327532 2.807797 2.531446 1.096312 14 C 5.301146 4.779312 4.845150 1.893266 3.090541 15 H 6.230892 5.497384 5.624065 2.504308 3.261408 16 H 5.431468 5.025695 5.324919 2.516375 4.054779 17 H 5.477819 5.242303 4.953015 2.500796 3.340149 18 C 4.451877 3.062150 4.107964 1.900820 3.072791 19 C 4.930140 3.759691 5.044680 2.884667 4.389400 20 C 5.856466 4.568922 6.072476 4.199441 5.507317 21 C 6.324006 4.788284 6.319070 4.733640 5.634682 22 C 5.966529 4.263712 5.610187 4.216003 4.693469 23 C 5.059475 3.383883 4.479274 2.907216 3.314976 24 H 5.157157 3.476444 4.228040 3.037826 2.788944 25 H 6.646673 4.892082 6.162312 5.062659 5.219702 26 H 7.211298 5.691595 7.283158 5.820691 6.676102 27 H 6.471460 5.362345 6.900960 5.038738 6.484969 28 H 4.928500 4.112869 5.248515 2.998078 4.756575 29 C 4.104110 4.575583 3.090241 3.799656 3.543657 30 H 5.115729 5.404397 4.017891 4.056880 3.570729 31 H 4.419228 5.127160 3.465993 4.818080 4.452442 32 H 3.687843 3.822195 2.320543 3.256529 2.738075 33 H 4.388747 5.360679 4.243035 4.566398 5.100165 34 H 3.235690 4.142642 3.798086 3.657423 4.961822 11 12 13 14 15 11 H 0.000000 12 H 1.764788 0.000000 13 H 1.768317 1.768794 0.000000 14 C 3.377452 3.217926 4.055358 0.000000 15 H 3.187070 3.406931 4.313015 1.096290 0.000000 16 H 4.348378 4.264374 4.939037 1.096456 1.768565 17 H 3.777219 3.104106 4.299142 1.095711 1.775715 18 C 3.159991 4.027825 3.408554 3.090977 3.323450 19 C 4.470146 5.257219 4.783789 3.508165 3.765947 20 C 5.438968 6.456495 5.787155 4.830426 4.938142 21 C 5.414097 6.677692 5.742877 5.643860 5.627252 22 C 4.402486 5.775040 4.669250 5.406031 5.350880 23 C 3.132875 4.395745 3.351989 4.261638 4.289295 24 H 2.529728 3.870327 2.619851 4.534337 4.522329 25 H 4.825683 6.301265 5.051082 6.324412 6.200003 26 H 6.402171 7.728993 6.740941 6.683442 6.620827 27 H 6.440318 7.387578 6.809227 5.430960 5.555795 28 H 4.963382 5.467114 5.269275 3.168403 3.587080 29 C 4.564239 2.930702 3.628067 4.388996 5.143454 30 H 4.444418 2.693107 3.865346 4.287665 4.883887 31 H 5.468974 3.833265 4.348595 5.481185 6.240371 32 H 3.791164 2.320132 2.617315 4.258625 4.939795 33 H 6.089854 4.602474 5.399607 4.581306 5.533345 34 H 5.888837 4.935895 5.291682 3.803932 4.898774 16 17 18 19 20 16 H 0.000000 17 H 1.766578 0.000000 18 C 3.291866 4.047551 0.000000 19 C 3.250901 4.534007 1.408729 0.000000 20 C 4.522988 5.884790 2.448801 1.395026 0.000000 21 C 5.554281 6.698726 2.833060 2.417162 1.396587 22 C 5.587830 6.395024 2.447711 2.781520 2.412136 23 C 4.612811 5.174829 1.406743 2.401837 2.783572 24 H 5.101574 5.308770 2.164408 3.396346 3.870892 25 H 6.593323 7.279566 3.426994 3.868851 3.399769 26 H 6.541292 7.750088 3.920137 3.403591 2.158527 27 H 4.927230 6.467283 3.428797 2.155006 1.087324 28 H 2.606279 4.122923 2.167042 1.088883 2.139998 29 C 5.073500 3.799982 5.582685 6.522856 7.840525 30 H 5.078741 3.539406 5.920180 6.890701 8.235064 31 H 6.131048 4.867456 6.530250 7.477121 8.764034 32 H 5.024642 3.912608 4.899008 5.974785 7.225868 33 H 4.848411 3.839847 6.292612 6.829258 8.180161 34 H 3.651012 3.551062 4.928399 5.098490 6.360814 21 22 23 24 25 21 C 0.000000 22 C 1.394888 0.000000 23 C 2.418574 1.397110 0.000000 24 H 3.393668 2.141595 1.087556 0.000000 25 H 2.156084 1.087353 2.155712 2.458108 0.000000 26 H 1.087077 2.157549 3.405337 4.289565 2.487527 27 H 2.157340 3.399312 3.870875 4.958212 4.300989 28 H 3.393603 3.870162 3.397121 4.310691 4.957514 29 C 8.334568 7.640822 6.280820 5.946060 8.287389 30 H 8.729550 8.006412 6.615133 6.236151 8.642874 31 H 9.216543 8.486700 7.149910 6.754550 9.078622 32 H 7.575432 6.776845 5.424069 4.997012 7.351141 33 H 8.982525 8.601762 7.325421 7.285277 9.423469 34 H 7.321099 7.218638 6.130304 6.401294 8.153133 26 27 28 29 30 26 H 0.000000 27 H 2.487974 0.000000 28 H 4.288922 2.457244 0.000000 29 C 9.403459 8.614694 6.395817 0.000000 30 H 9.811209 9.018753 6.749192 1.099362 0.000000 31 H 10.268482 9.538120 7.362338 1.098557 1.758875 32 H 8.629172 8.078869 6.019055 1.091211 1.772327 33 H 10.035775 8.729717 6.360790 2.193089 2.598349 34 H 8.313241 6.761767 4.492258 3.494044 4.118289 31 32 33 34 31 H 0.000000 32 H 1.768363 0.000000 33 H 2.501446 3.103630 0.000000 34 H 4.109431 3.830588 2.297617 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1987618 0.3305884 0.3260074 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0784765299 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.004634 -0.005153 0.000420 Rot= 1.000000 0.000033 -0.000049 -0.000651 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) = -796.933346554 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 0.001662719 -0.004396414 -0.001297946 2 6 -0.002189016 0.006166481 0.001689448 3 6 -0.001632982 0.001925720 0.001056972 4 1 0.002186427 -0.003786610 -0.001494144 5 6 -0.000024259 -0.000053917 0.000016436 6 1 -0.000004679 0.000013200 -0.000007088 7 1 0.000003585 0.000013690 -0.000011021 8 1 0.000032734 -0.000008477 -0.000000058 9 14 0.000046446 0.000070184 -0.000018886 10 6 -0.000027009 -0.000035492 0.000040989 11 1 0.000005873 -0.000016598 -0.000008972 12 1 0.000015994 -0.000000396 -0.000033299 13 1 0.000014109 -0.000001163 -0.000016024 14 6 0.000001152 0.000001326 0.000044425 15 1 -0.000007898 -0.000001426 -0.000011710 16 1 -0.000004141 -0.000002293 -0.000008038 17 1 -0.000010525 -0.000006497 -0.000015493 18 6 0.000069340 0.000068613 -0.000027285 19 6 -0.000120893 -0.000033957 -0.000070487 20 6 0.000054116 -0.000014239 0.000124657 21 6 0.000055917 0.000083448 -0.000087241 22 6 -0.000104168 -0.000053263 -0.000049811 23 6 0.000053126 -0.000040402 0.000122605 24 1 -0.000015861 0.000003171 -0.000035269 25 1 0.000027116 0.000007497 0.000006755 26 1 -0.000003407 -0.000011733 0.000008796 27 1 -0.000002964 0.000001502 -0.000013083 28 1 -0.000017412 0.000015735 -0.000000258 29 6 -0.000141110 0.000004719 -0.000035707 30 1 0.000014608 -0.000004379 0.000027901 31 1 0.000047674 0.000018283 0.000030338 32 1 -0.000008602 0.000036723 0.000033090 33 1 0.000009859 0.000009093 0.000000735 34 1 0.000014130 0.000027871 0.000038672 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166481 RMS 0.000982452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564399 RMS 0.000431227 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= -1.57D-05 DEPred=-1.23D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.2982D+00 3.4081D-01 Trust test= 1.27D+00 RLast= 1.14D-01 DXMaxT set to 7.72D-01 ITU= 1 1 0 Eigenvalues --- 0.00067 0.00111 0.00168 0.00207 0.00237 Eigenvalues --- 0.00276 0.01082 0.01307 0.01901 0.01992 Eigenvalues --- 0.02070 0.02137 0.02143 0.02254 0.02360 Eigenvalues --- 0.02374 0.02491 0.02588 0.02813 0.03012 Eigenvalues --- 0.03323 0.03570 0.03838 0.04535 0.04719 Eigenvalues --- 0.05009 0.05109 0.05346 0.05423 0.05730 Eigenvalues --- 0.06852 0.07161 0.08478 0.08955 0.11293 Eigenvalues --- 0.11863 0.12641 0.13253 0.13525 0.14295 Eigenvalues --- 0.14398 0.14792 0.15032 0.15251 0.15478 Eigenvalues --- 0.15780 0.15899 0.15971 0.15992 0.16066 Eigenvalues --- 0.16105 0.16281 0.16393 0.16665 0.17253 Eigenvalues --- 0.17567 0.18671 0.19734 0.19930 0.20158 Eigenvalues --- 0.20811 0.21953 0.22011 0.23264 0.28193 Eigenvalues --- 0.28424 0.32382 0.33531 0.33721 0.33798 Eigenvalues --- 0.33864 0.33989 0.34056 0.34087 0.34174 Eigenvalues --- 0.34227 0.34253 0.34385 0.34566 0.34675 Eigenvalues --- 0.34774 0.35004 0.35112 0.35129 0.35142 Eigenvalues --- 0.35160 0.35180 0.37115 0.41365 0.41507 Eigenvalues --- 0.41804 0.45492 0.45711 0.46663 0.60926 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.66920380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39171 -0.39171 Iteration 1 RMS(Cart)= 0.02660201 RMS(Int)= 0.00017418 Iteration 2 RMS(Cart)= 0.00031439 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000117 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 2.53438 -0.00005 -0.00003 -0.00013 -0.00015 2.53423 R2 2.83998 0.00005 0.00014 0.00011 0.00026 2.84024 R3 2.06158 0.00000 -0.00003 -0.00002 -0.00005 2.06153 R4 2.87117 0.00004 -0.00024 0.00018 -0.00006 2.87110 R5 2.06232 0.00000 -0.00002 0.00003 0.00001 2.06233 R6 2.08111 0.00002 -0.00012 -0.00009 -0.00021 2.08090 R7 2.91894 0.00004 0.00021 0.00016 0.00036 2.91930 R8 3.64820 -0.00002 -0.00010 0.00058 0.00048 3.64868 R9 2.07284 0.00000 0.00002 -0.00001 0.00000 2.07284 R10 2.07192 -0.00001 0.00010 0.00007 0.00016 2.07208 R11 2.07039 -0.00002 -0.00001 0.00001 -0.00001 2.07039 R12 3.58385 0.00001 -0.00001 0.00041 0.00041 3.58426 R13 3.57775 0.00000 -0.00007 -0.00015 -0.00023 3.57753 R14 3.59203 -0.00002 -0.00005 -0.00019 -0.00024 3.59179 R15 2.07297 -0.00002 -0.00001 -0.00005 -0.00007 2.07290 R16 2.06807 0.00001 0.00000 0.00004 0.00004 2.06812 R17 2.07173 0.00000 -0.00003 0.00002 0.00000 2.07173 R18 2.07169 -0.00001 0.00002 -0.00003 -0.00001 2.07168 R19 2.07200 0.00000 -0.00003 -0.00001 -0.00004 2.07196 R20 2.07059 0.00002 -0.00003 0.00001 -0.00002 2.07058 R21 2.66211 -0.00008 0.00008 -0.00027 -0.00019 2.66193 R22 2.65836 0.00005 -0.00011 0.00020 0.00008 2.65844 R23 2.63622 0.00008 -0.00013 0.00023 0.00010 2.63632 R24 2.05769 0.00000 -0.00003 -0.00005 -0.00008 2.05761 R25 2.63917 -0.00006 0.00013 -0.00019 -0.00006 2.63911 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63596 0.00007 -0.00012 0.00021 0.00009 2.63605 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.64016 -0.00006 0.00013 -0.00020 -0.00007 2.64009 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05518 0.00001 0.00002 0.00004 0.00006 2.05524 R32 2.07749 -0.00001 0.00006 -0.00008 -0.00001 2.07748 R33 2.07597 -0.00005 -0.00008 -0.00013 -0.00021 2.07576 R34 2.06209 0.00001 0.00005 0.00000 0.00005 2.06214 A1 2.24621 0.00002 0.00011 -0.00030 -0.00020 2.24601 A2 2.03675 -0.00003 -0.00005 0.00001 -0.00004 2.03671 A3 1.99878 0.00001 0.00007 0.00031 0.00038 1.99915 A4 2.27845 0.00002 -0.00005 0.00012 0.00006 2.27851 A5 2.01212 0.00013 0.00022 0.00023 0.00045 2.01257 A6 1.99107 -0.00006 0.00000 -0.00033 -0.00033 1.99073 A7 1.83998 0.00004 0.00010 0.00032 0.00041 1.84039 A8 1.98594 -0.00030 -0.00070 -0.00005 -0.00075 1.98519 A9 2.03530 0.00031 0.00031 0.00034 0.00065 2.03596 A10 1.87598 -0.00129 -0.00097 -0.00009 -0.00106 1.87492 A11 1.71337 0.00131 0.00221 0.00045 0.00267 1.71604 A12 1.97799 -0.00002 -0.00057 -0.00082 -0.00139 1.97660 A13 1.93851 -0.00002 -0.00002 -0.00002 -0.00004 1.93847 A14 1.93974 -0.00002 0.00010 -0.00011 -0.00001 1.93973 A15 1.94948 0.00004 0.00005 0.00013 0.00018 1.94967 A16 1.88198 0.00001 -0.00020 -0.00013 -0.00033 1.88165 A17 1.87041 -0.00001 0.00002 0.00003 0.00005 1.87045 A18 1.88051 -0.00001 0.00005 0.00009 0.00014 1.88066 A19 2.01982 -0.00010 -0.00130 -0.00150 -0.00280 2.01702 A20 1.90220 0.00003 0.00077 0.00095 0.00172 1.90393 A21 1.84131 0.00006 0.00037 0.00005 0.00042 1.84173 A22 1.90718 0.00004 0.00008 0.00053 0.00061 1.90779 A23 1.88558 0.00002 0.00002 -0.00034 -0.00033 1.88526 A24 1.90436 -0.00004 0.00013 0.00035 0.00047 1.90484 A25 1.91572 0.00002 0.00007 0.00032 0.00039 1.91612 A26 1.94831 -0.00005 -0.00019 0.00007 -0.00012 1.94820 A27 1.96827 -0.00002 0.00016 -0.00030 -0.00014 1.96813 A28 1.87251 0.00002 -0.00002 0.00024 0.00022 1.87273 A29 1.87555 0.00001 -0.00003 -0.00007 -0.00010 1.87545 A30 1.87951 0.00002 0.00000 -0.00024 -0.00024 1.87927 A31 1.93670 0.00002 -0.00004 0.00040 0.00035 1.93705 A32 1.95222 0.00000 0.00024 0.00046 0.00070 1.95293 A33 1.93270 -0.00001 -0.00025 -0.00069 -0.00094 1.93176 A34 1.87659 0.00000 0.00004 0.00019 0.00023 1.87682 A35 1.88861 0.00000 0.00006 0.00005 0.00011 1.88871 A36 1.87425 0.00000 -0.00004 -0.00042 -0.00046 1.87379 A37 2.10433 -0.00004 0.00014 0.00011 0.00025 2.10457 A38 2.13502 0.00000 -0.00016 -0.00029 -0.00045 2.13457 A39 2.04374 0.00004 0.00002 0.00016 0.00018 2.04391 A40 2.12427 -0.00002 -0.00004 -0.00009 -0.00013 2.12414 A41 2.09137 0.00000 -0.00012 -0.00002 -0.00014 2.09122 A42 2.06754 0.00002 0.00016 0.00011 0.00027 2.06781 A43 2.09376 -0.00001 0.00004 -0.00003 0.00001 2.09377 A44 2.09395 0.00000 0.00008 -0.00009 -0.00001 2.09394 A45 2.09548 0.00002 -0.00012 0.00012 0.00000 2.09547 A46 2.08675 0.00001 -0.00001 0.00008 0.00008 2.08683 A47 2.09776 0.00001 -0.00012 0.00011 -0.00001 2.09775 A48 2.09867 -0.00003 0.00013 -0.00019 -0.00007 2.09860 A49 2.09530 0.00000 -0.00004 -0.00004 -0.00008 2.09522 A50 2.09589 -0.00002 0.00015 -0.00016 -0.00001 2.09587 A51 2.09200 0.00003 -0.00011 0.00020 0.00009 2.09209 A52 2.12256 -0.00002 0.00003 -0.00008 -0.00006 2.12250 A53 2.09177 -0.00003 0.00010 -0.00026 -0.00015 2.09162 A54 2.06886 0.00005 -0.00013 0.00034 0.00021 2.06907 A55 1.94409 0.00001 -0.00016 0.00003 -0.00014 1.94395 A56 1.92647 -0.00001 0.00034 0.00019 0.00053 1.92700 A57 1.96803 -0.00001 0.00006 -0.00050 -0.00044 1.96758 A58 1.85541 0.00003 0.00008 0.00046 0.00054 1.85595 A59 1.88513 -0.00003 -0.00033 -0.00008 -0.00041 1.88471 A60 1.87999 0.00002 0.00002 -0.00005 -0.00003 1.87996 D1 -0.09716 0.00101 0.00441 0.00129 0.00570 -0.09146 D2 3.10862 -0.00083 0.00117 0.00077 0.00194 3.11056 D3 3.10602 0.00097 0.00178 0.00079 0.00257 3.10859 D4 0.02861 -0.00087 -0.00147 0.00027 -0.00120 0.02742 D5 2.05469 -0.00002 -0.01165 0.00558 -0.00606 2.04862 D6 -2.17161 0.00001 -0.01144 0.00630 -0.00514 -2.17675 D7 -0.06812 0.00001 -0.01114 0.00603 -0.00511 -0.07323 D8 -1.14738 0.00001 -0.00907 0.00607 -0.00300 -1.15038 D9 0.90951 0.00005 -0.00886 0.00678 -0.00208 0.90744 D10 3.01300 0.00005 -0.00856 0.00651 -0.00204 3.01096 D11 -2.96706 -0.00356 0.00000 0.00000 0.00000 -2.96706 D12 1.26483 -0.00185 0.00150 -0.00007 0.00143 1.26626 D13 -1.08831 -0.00182 0.00287 0.00089 0.00376 -1.08455 D14 0.11096 -0.00174 0.00322 0.00053 0.00375 0.11471 D15 -1.94034 -0.00003 0.00472 0.00046 0.00518 -1.93516 D16 1.98971 0.00000 0.00609 0.00142 0.00751 1.99722 D17 0.93468 -0.00036 0.00175 0.00063 0.00238 0.93706 D18 3.02994 -0.00037 0.00154 0.00039 0.00193 3.03186 D19 -1.15244 -0.00036 0.00171 0.00052 0.00222 -1.15022 D20 -1.09569 0.00060 0.00266 0.00033 0.00299 -1.09270 D21 0.99957 0.00059 0.00245 0.00008 0.00253 1.00210 D22 3.10037 0.00059 0.00262 0.00021 0.00283 3.10320 D23 -2.96920 -0.00023 0.00084 0.00022 0.00106 -2.96814 D24 -0.87394 -0.00024 0.00063 -0.00003 0.00060 -0.87334 D25 1.22686 -0.00023 0.00080 0.00010 0.00090 1.22776 D26 1.44702 -0.00036 0.00571 0.00959 0.01530 1.46231 D27 -0.71008 -0.00035 0.00593 0.00921 0.01515 -0.69493 D28 -2.75297 -0.00035 0.00522 0.00831 0.01353 -2.73943 D29 -2.88373 0.00059 0.00725 0.01036 0.01761 -2.86612 D30 1.24236 0.00059 0.00748 0.00998 0.01746 1.25981 D31 -0.80053 0.00059 0.00677 0.00908 0.01584 -0.78468 D32 -0.90960 -0.00020 0.00712 0.01022 0.01734 -0.89226 D33 -3.06670 -0.00019 0.00735 0.00984 0.01719 -3.04950 D34 1.17360 -0.00019 0.00664 0.00894 0.01558 1.18918 D35 2.89431 0.00001 -0.00597 -0.00734 -0.01331 2.88100 D36 -1.31497 0.00002 -0.00607 -0.00679 -0.01285 -1.32783 D37 0.80380 0.00000 -0.00608 -0.00727 -0.01335 0.79044 D38 -1.23439 0.00000 -0.00584 -0.00674 -0.01258 -1.24697 D39 0.83952 0.00001 -0.00594 -0.00619 -0.01213 0.82739 D40 2.95829 -0.00001 -0.00595 -0.00668 -0.01263 2.94566 D41 0.83551 -0.00001 -0.00563 -0.00622 -0.01186 0.82365 D42 2.90941 0.00000 -0.00573 -0.00567 -0.01140 2.89801 D43 -1.25500 -0.00002 -0.00575 -0.00616 -0.01191 -1.26691 D44 -3.09747 -0.00005 -0.00212 -0.00012 -0.00224 -3.09971 D45 -1.00188 -0.00004 -0.00194 0.00070 -0.00123 -1.00311 D46 1.08801 -0.00005 -0.00200 0.00001 -0.00199 1.08602 D47 0.96309 0.00003 -0.00107 0.00075 -0.00032 0.96277 D48 3.05868 0.00004 -0.00088 0.00157 0.00069 3.05937 D49 -1.13462 0.00003 -0.00094 0.00087 -0.00007 -1.13469 D50 -1.09506 0.00001 -0.00121 0.00065 -0.00056 -1.09562 D51 1.00052 0.00002 -0.00102 0.00147 0.00045 1.00097 D52 3.09041 0.00001 -0.00108 0.00078 -0.00031 3.09010 D53 1.18506 0.00006 0.00947 0.02141 0.03088 1.21594 D54 -1.94103 0.00006 0.01000 0.02302 0.03303 -1.90800 D55 -2.92805 -0.00001 0.00814 0.01946 0.02760 -2.90045 D56 0.22905 -0.00002 0.00868 0.02108 0.02975 0.25880 D57 -0.85636 0.00002 0.00831 0.02010 0.02842 -0.82794 D58 2.30074 0.00002 0.00885 0.02172 0.03057 2.33130 D59 -3.12658 -0.00001 0.00046 0.00178 0.00224 -3.12435 D60 0.01951 0.00001 0.00061 0.00213 0.00274 0.02226 D61 0.00030 0.00000 -0.00006 0.00024 0.00019 0.00048 D62 -3.13679 0.00001 0.00010 0.00059 0.00070 -3.13610 D63 3.12570 0.00000 -0.00058 -0.00191 -0.00249 3.12322 D64 -0.01718 0.00000 -0.00072 -0.00195 -0.00267 -0.01986 D65 -0.00090 -0.00001 -0.00006 -0.00035 -0.00041 -0.00130 D66 3.13940 0.00000 -0.00021 -0.00039 -0.00059 3.13881 D67 0.00029 0.00000 0.00008 0.00001 0.00009 0.00037 D68 -3.13876 0.00000 0.00023 0.00001 0.00024 -3.13852 D69 3.13744 -0.00001 -0.00008 -0.00034 -0.00042 3.13702 D70 -0.00161 -0.00001 0.00007 -0.00034 -0.00026 -0.00187 D71 -0.00029 0.00000 0.00002 -0.00017 -0.00015 -0.00044 D72 -3.14072 0.00000 0.00007 -0.00009 -0.00002 -3.14074 D73 3.13875 0.00000 -0.00013 -0.00017 -0.00030 3.13845 D74 -0.00168 0.00000 -0.00008 -0.00009 -0.00017 -0.00185 D75 -0.00030 0.00000 -0.00013 0.00007 -0.00006 -0.00036 D76 -3.14073 0.00000 -0.00002 0.00013 0.00011 -3.14062 D77 3.14014 0.00000 -0.00019 -0.00001 -0.00019 3.13994 D78 -0.00030 0.00000 -0.00008 0.00005 -0.00002 -0.00032 D79 0.00091 0.00001 0.00015 0.00020 0.00035 0.00126 D80 -3.13940 0.00000 0.00030 0.00024 0.00054 -3.13887 D81 3.14135 0.00000 0.00005 0.00014 0.00018 3.14153 D82 0.00103 0.00000 0.00019 0.00018 0.00037 0.00140 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.105829 0.001800 NO RMS Displacement 0.026613 0.001200 NO Predicted change in Energy=-4.155522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312226 0.401147 -0.128447 2 6 0 1.535958 0.687097 0.339683 3 6 0 2.136227 0.488699 1.721225 4 1 0 3.095964 1.028315 1.704256 5 6 0 2.441248 -0.987159 2.060786 6 1 0 3.067057 -1.448541 1.287043 7 1 0 2.972584 -1.071419 3.016239 8 1 0 1.525262 -1.583754 2.134169 9 14 0 1.301744 1.448312 3.174070 10 6 0 -0.221195 0.614688 3.937767 11 1 0 -0.457565 1.083861 4.900713 12 1 0 -1.102858 0.722004 3.298341 13 1 0 -0.071527 -0.455717 4.121431 14 6 0 0.833872 3.184349 2.581390 15 1 0 0.394942 3.772282 3.395955 16 1 0 1.703758 3.736776 2.206832 17 1 0 0.104289 3.131222 1.765640 18 6 0 2.633691 1.588161 4.522770 19 6 0 3.757811 2.416406 4.336751 20 6 0 4.759341 2.520872 5.302293 21 6 0 4.661974 1.792554 6.489912 22 6 0 3.559544 0.964347 6.701020 23 6 0 2.561224 0.867111 5.728541 24 1 0 1.711192 0.216105 5.919553 25 1 0 3.474740 0.394194 7.623013 26 1 0 5.439852 1.871766 7.245143 27 1 0 5.613717 3.171136 5.130618 28 1 0 3.856103 2.998316 3.421714 29 6 0 -0.815919 -0.310637 0.564103 30 1 0 -1.691057 0.344306 0.681436 31 1 0 -1.150731 -1.169720 -0.032943 32 1 0 -0.537499 -0.681195 1.552012 33 1 0 0.108886 0.671042 -1.165706 34 1 0 2.199735 1.189717 -0.365859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341057 0.000000 3 C 2.599218 1.519323 0.000000 4 H 3.391362 2.100502 1.101167 0.000000 5 C 3.354530 2.566102 1.544829 2.148930 0.000000 6 H 3.607499 2.793332 2.192683 2.511915 1.096899 7 H 4.374358 3.510018 2.193291 2.478993 1.096498 8 H 3.245107 2.894314 2.199741 3.078122 1.095601 9 Si 3.603098 2.944156 1.930796 2.357111 2.910221 10 C 4.106609 4.004877 3.238266 4.020348 3.630093 11 H 5.133335 4.993451 4.146217 4.779957 4.556032 12 H 3.721329 3.964621 3.610179 4.501670 4.124738 13 H 4.352349 4.265167 3.395156 4.251833 3.292830 14 C 3.919382 3.428476 3.114890 3.245752 4.500685 15 H 4.877787 4.490109 4.076605 4.205558 5.349984 16 H 4.303059 3.579797 3.312529 3.086516 4.783386 17 H 3.329281 3.171242 3.333717 3.657335 4.744423 18 C 5.332169 4.417596 3.050400 2.910523 3.568007 19 C 5.989268 4.889141 3.631331 3.048749 4.300885 20 C 7.332326 6.195194 4.882059 4.235613 5.309162 21 C 8.041082 6.987083 5.551559 5.093029 5.681160 22 C 7.583132 6.681196 5.201003 5.018630 5.156620 23 C 6.291218 5.488475 4.047517 4.062856 4.111585 24 H 6.210447 5.602453 4.228583 4.510654 4.107421 25 H 8.371778 7.542649 6.052408 5.964667 5.823625 26 H 9.100830 8.020549 6.583349 6.075084 6.636462 27 H 7.964698 6.763995 5.559889 4.761377 6.064638 28 H 5.648717 4.497079 3.485372 2.721833 4.442741 29 C 1.502988 2.564598 3.270021 4.289006 3.647860 30 H 2.161547 3.263116 3.968641 4.942631 4.555366 31 H 2.148718 3.287083 4.078180 5.087596 4.161652 32 H 2.171967 2.764270 2.923371 4.018415 3.037335 33 H 1.090915 2.074364 3.532383 4.157759 4.312748 34 H 2.059344 1.091338 2.202585 2.261561 3.268903 6 7 8 9 10 6 H 0.000000 7 H 1.772362 0.000000 8 H 1.764380 1.770671 0.000000 9 Si 3.881875 3.027485 3.213219 0.000000 10 C 4.700622 3.727250 3.337098 1.896708 0.000000 11 H 5.647533 4.467930 4.324527 2.491845 1.096932 12 H 5.113196 4.461522 3.684946 2.514970 1.094400 13 H 4.343980 3.296537 2.787725 2.531539 1.096312 14 C 5.303407 4.782756 4.838681 1.893146 3.091292 15 H 6.232552 5.499988 5.617548 2.504468 3.262451 16 H 5.439863 5.038234 5.324019 2.516790 4.055738 17 H 5.475516 5.239590 4.938215 2.499952 3.340213 18 C 4.458621 3.075362 4.122508 1.900693 3.072499 19 C 4.971487 3.811202 5.083003 2.884667 4.386098 20 C 5.894260 4.617694 6.110992 4.199369 5.504653 21 C 6.333901 4.808615 6.341207 4.733335 5.634371 22 C 5.947749 4.250468 5.611350 4.215598 4.695936 23 C 5.034383 3.359121 4.472076 2.906787 3.318500 24 H 5.105836 3.417318 4.195616 3.037047 2.796508 25 H 6.611081 4.860303 6.151434 5.062230 5.223943 26 H 7.221742 5.712563 7.306619 5.820386 6.675809 27 H 6.526865 5.426366 6.950046 5.038781 6.481088 28 H 4.995393 4.184228 5.299619 2.998098 4.751037 29 C 4.110349 4.576519 3.093067 3.793458 3.548455 30 H 5.120616 5.404178 4.021512 4.048322 3.582918 31 H 4.428300 5.129221 3.468247 4.811824 4.451369 32 H 3.694841 3.823209 2.325619 3.247874 2.733348 33 H 4.388551 5.359627 4.240212 4.567352 5.114447 34 H 3.231833 4.141090 3.794364 3.661196 4.971193 11 12 13 14 15 11 H 0.000000 12 H 1.764919 0.000000 13 H 1.768221 1.768656 0.000000 14 C 3.385132 3.213734 4.054819 0.000000 15 H 3.196666 3.399578 4.315076 1.096285 0.000000 16 H 4.355028 4.261142 4.939061 1.096435 1.768692 17 H 3.786298 3.100114 4.294973 1.095702 1.775771 18 C 3.154841 4.026319 3.414193 3.091298 3.324469 19 C 4.456806 5.251228 4.791584 3.495776 3.745983 20 C 5.426083 6.451133 5.795843 4.822118 4.924239 21 C 5.407169 6.675738 5.750692 5.645175 5.630227 22 C 4.403698 5.777105 4.674991 5.415630 5.368674 23 C 3.137733 4.399139 3.356197 4.272926 4.309728 24 H 2.548439 3.878860 2.619671 4.552306 4.554937 25 H 4.832140 6.305921 5.055634 6.338541 6.226127 26 H 6.395051 7.726982 6.749078 6.684947 6.624147 27 H 6.424176 7.380234 6.818689 5.417163 5.532273 28 H 4.945737 5.457848 5.276952 3.142393 3.546734 29 C 4.569379 2.936790 3.637272 4.359609 5.114274 30 H 4.457662 2.708658 3.885419 4.248640 4.844691 31 H 5.468095 3.831235 4.351241 5.452642 6.210461 32 H 3.786240 2.310468 2.621046 4.228796 4.909484 33 H 6.106777 4.625866 5.408877 4.569797 5.523429 34 H 5.899935 4.955021 5.291678 3.811878 4.906951 16 17 18 19 20 16 H 0.000000 17 H 1.766252 0.000000 18 C 3.293158 4.047305 0.000000 19 C 3.240226 4.524356 1.408630 0.000000 20 C 4.516291 5.877920 2.448672 1.395079 0.000000 21 C 5.556600 6.699497 2.832905 2.417189 1.396555 22 C 5.597145 6.402508 2.447677 2.781646 2.412203 23 C 4.623057 5.183369 1.406786 2.401918 2.783582 24 H 5.116588 5.323066 2.164380 3.396356 3.870940 25 H 6.606379 7.291096 3.427014 3.868977 3.399809 26 H 6.543793 7.751091 3.919985 3.403621 2.158495 27 H 4.914900 6.455886 3.428679 2.155047 1.087324 28 H 2.579506 4.103212 2.166831 1.088841 2.140180 29 C 5.042706 3.759902 5.583573 6.525998 7.845471 30 H 5.035917 3.487932 5.916627 6.880777 8.227843 31 H 6.102328 4.827844 6.533167 7.486542 8.775771 32 H 4.997049 3.871957 4.902227 5.983277 7.237013 33 H 4.828701 3.826917 6.290827 6.829201 8.178240 34 H 3.654072 3.564214 4.924000 5.103618 6.360150 21 22 23 24 25 21 C 0.000000 22 C 1.394935 0.000000 23 C 2.418528 1.397073 0.000000 24 H 3.393761 2.141720 1.087589 0.000000 25 H 2.156120 1.087353 2.155733 2.458372 0.000000 26 H 1.087080 2.157554 3.405277 4.289675 2.487503 27 H 2.157309 3.399369 3.870885 4.958258 4.301007 28 H 3.393690 3.870249 3.397087 4.310515 4.957600 29 C 8.339420 7.644084 6.282006 5.945131 8.290642 30 H 8.729079 8.011783 6.620309 6.247368 8.652944 31 H 9.225521 8.490417 7.149964 6.748578 9.080444 32 H 7.585302 6.782762 5.426116 4.993713 7.356057 33 H 8.977576 8.595257 7.320044 7.278409 9.415264 34 H 7.309421 7.200046 6.113629 6.379106 8.128996 26 27 28 29 30 26 H 0.000000 27 H 2.487932 0.000000 28 H 4.289054 2.457524 0.000000 29 C 9.409243 8.620674 6.398664 0.000000 30 H 9.811486 9.008103 6.732302 1.099356 0.000000 31 H 10.278957 9.553174 7.373979 1.098447 1.759137 32 H 8.640491 8.092239 6.028128 1.091235 1.772075 33 H 10.030120 8.729108 6.364139 2.193444 2.599708 34 H 8.300054 6.767019 4.512238 3.494290 4.117015 31 32 33 34 31 H 0.000000 32 H 1.768273 0.000000 33 H 2.501638 3.103602 0.000000 34 H 4.111375 3.830273 2.297918 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1999700 0.3300803 0.3263556 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1008487041 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.003155 -0.003723 0.000776 Rot= 1.000000 -0.000023 -0.000121 -0.000579 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) = -796.933352159 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 0.001475538 -0.004277240 -0.001206620 2 6 -0.001940478 0.005926214 0.001588261 3 6 -0.001586342 0.001919182 0.001044093 4 1 0.002047951 -0.003676490 -0.001412198 5 6 -0.000008694 -0.000050305 0.000022792 6 1 -0.000008293 0.000013869 -0.000006371 7 1 0.000005522 0.000005921 -0.000012154 8 1 0.000024164 0.000005036 -0.000007019 9 14 0.000050606 0.000038074 -0.000027022 10 6 -0.000044679 -0.000010147 0.000074385 11 1 0.000014692 -0.000001557 -0.000010307 12 1 0.000011392 0.000000930 -0.000016128 13 1 0.000018129 0.000002302 -0.000017981 14 6 -0.000003160 -0.000006944 0.000048176 15 1 -0.000002601 -0.000003106 -0.000007329 16 1 -0.000007914 -0.000010811 -0.000017491 17 1 -0.000000965 0.000010091 -0.000006231 18 6 0.000064415 0.000065940 -0.000032641 19 6 -0.000102891 -0.000023489 -0.000060332 20 6 0.000046041 -0.000016653 0.000114664 21 6 0.000048193 0.000088474 -0.000079986 22 6 -0.000091450 -0.000055336 -0.000049513 23 6 0.000051828 -0.000040080 0.000103729 24 1 -0.000031672 0.000000324 -0.000026346 25 1 0.000023168 0.000012427 0.000008586 26 1 -0.000003147 -0.000010368 0.000008849 27 1 -0.000000050 0.000000276 -0.000011471 28 1 -0.000009187 0.000019041 0.000002266 29 6 0.000005059 0.000034430 0.000009520 30 1 -0.000021410 -0.000020093 -0.000009403 31 1 0.000028941 0.000005901 -0.000008537 32 1 -0.000015466 0.000009040 -0.000010506 33 1 -0.000019890 0.000016474 -0.000003665 34 1 -0.000017351 0.000028675 0.000013932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926214 RMS 0.000941662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484631 RMS 0.000420981 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= -5.60D-06 DEPred=-4.16D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 1.2982D+00 2.9325D-01 Trust test= 1.35D+00 RLast= 9.78D-02 DXMaxT set to 7.72D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00042 0.00113 0.00188 0.00221 0.00243 Eigenvalues --- 0.00263 0.01111 0.01306 0.01893 0.01991 Eigenvalues --- 0.02071 0.02137 0.02144 0.02255 0.02358 Eigenvalues --- 0.02375 0.02491 0.02593 0.02820 0.03014 Eigenvalues --- 0.03313 0.03577 0.03849 0.04577 0.04726 Eigenvalues --- 0.05014 0.05084 0.05345 0.05422 0.05780 Eigenvalues --- 0.06931 0.07158 0.08481 0.08977 0.11324 Eigenvalues --- 0.11919 0.12656 0.13261 0.13522 0.14128 Eigenvalues --- 0.14463 0.14792 0.15112 0.15179 0.15505 Eigenvalues --- 0.15787 0.15948 0.15978 0.15998 0.16081 Eigenvalues --- 0.16146 0.16295 0.16402 0.16604 0.17227 Eigenvalues --- 0.17538 0.18662 0.19727 0.19935 0.20159 Eigenvalues --- 0.21257 0.21966 0.22020 0.23292 0.28231 Eigenvalues --- 0.28425 0.32407 0.33587 0.33714 0.33800 Eigenvalues --- 0.33896 0.33989 0.34055 0.34088 0.34176 Eigenvalues --- 0.34225 0.34258 0.34400 0.34559 0.34675 Eigenvalues --- 0.34767 0.35020 0.35112 0.35129 0.35143 Eigenvalues --- 0.35161 0.35190 0.37206 0.41405 0.41636 Eigenvalues --- 0.42649 0.45494 0.45713 0.46663 0.61049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.23752617D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72267 -0.95637 0.23370 Iteration 1 RMS(Cart)= 0.02131562 RMS(Int)= 0.00014848 Iteration 2 RMS(Cart)= 0.00025331 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53423 0.00000 -0.00010 0.00002 -0.00007 2.53415 R2 2.84024 -0.00003 0.00010 -0.00014 -0.00004 2.84020 R3 2.06153 0.00001 -0.00002 0.00007 0.00005 2.06158 R4 2.87110 0.00009 0.00010 0.00010 0.00020 2.87131 R5 2.06233 -0.00001 0.00002 -0.00003 -0.00001 2.06232 R6 2.08090 0.00001 -0.00008 -0.00002 -0.00010 2.08081 R7 2.91930 0.00003 0.00014 -0.00005 0.00009 2.91940 R8 3.64868 0.00002 0.00041 -0.00004 0.00037 3.64904 R9 2.07284 -0.00001 -0.00001 -0.00002 -0.00002 2.07282 R10 2.07208 -0.00001 0.00006 0.00000 0.00006 2.07214 R11 2.07039 -0.00002 0.00000 -0.00008 -0.00008 2.07031 R12 3.58426 0.00001 0.00030 0.00004 0.00034 3.58460 R13 3.57753 -0.00001 -0.00012 -0.00004 -0.00016 3.57736 R14 3.59179 -0.00002 -0.00014 -0.00015 -0.00030 3.59149 R15 2.07290 -0.00001 -0.00004 -0.00004 -0.00008 2.07282 R16 2.06812 0.00000 0.00003 0.00004 0.00007 2.06819 R17 2.07173 -0.00001 0.00001 -0.00004 -0.00003 2.07170 R18 2.07168 -0.00001 -0.00002 -0.00002 -0.00004 2.07164 R19 2.07196 0.00000 -0.00001 -0.00001 -0.00002 2.07194 R20 2.07058 0.00000 0.00000 -0.00002 -0.00002 2.07055 R21 2.66193 -0.00006 -0.00018 -0.00014 -0.00032 2.66160 R22 2.65844 0.00004 0.00013 0.00018 0.00031 2.65875 R23 2.63632 0.00007 0.00015 0.00016 0.00031 2.63663 R24 2.05761 0.00001 -0.00004 -0.00003 -0.00007 2.05754 R25 2.63911 -0.00006 -0.00012 -0.00015 -0.00027 2.63883 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63605 0.00006 0.00014 0.00015 0.00029 2.63634 R28 2.05428 0.00000 0.00001 0.00001 0.00001 2.05430 R29 2.64009 -0.00006 -0.00013 -0.00016 -0.00029 2.63979 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05524 0.00002 0.00003 0.00008 0.00012 2.05536 R32 2.07748 0.00000 -0.00005 0.00001 -0.00004 2.07745 R33 2.07576 -0.00001 -0.00010 0.00007 -0.00003 2.07573 R34 2.06214 -0.00002 0.00000 0.00001 0.00002 2.06215 A1 2.24601 0.00008 -0.00021 0.00060 0.00039 2.24640 A2 2.03671 -0.00003 0.00000 -0.00013 -0.00013 2.03658 A3 1.99915 -0.00005 0.00023 -0.00047 -0.00024 1.99892 A4 2.27851 0.00010 0.00008 0.00001 0.00008 2.27860 A5 2.01257 0.00004 0.00019 -0.00010 0.00010 2.01267 A6 1.99073 -0.00006 -0.00024 0.00005 -0.00018 1.99055 A7 1.84039 0.00004 0.00024 0.00000 0.00024 1.84063 A8 1.98519 -0.00038 -0.00013 -0.00008 -0.00021 1.98498 A9 2.03596 0.00041 0.00029 -0.00099 -0.00070 2.03525 A10 1.87492 -0.00121 -0.00018 0.00015 -0.00003 1.87489 A11 1.71604 0.00119 0.00061 -0.00012 0.00049 1.71653 A12 1.97660 -0.00002 -0.00066 0.00104 0.00038 1.97698 A13 1.93847 -0.00002 -0.00001 -0.00022 -0.00024 1.93823 A14 1.93973 0.00000 -0.00007 0.00023 0.00016 1.93989 A15 1.94967 0.00001 0.00010 -0.00003 0.00007 1.94974 A16 1.88165 0.00001 -0.00012 -0.00007 -0.00019 1.88146 A17 1.87045 0.00000 0.00002 -0.00006 -0.00004 1.87042 A18 1.88066 0.00000 0.00007 0.00015 0.00022 1.88088 A19 2.01702 -0.00001 -0.00125 -0.00028 -0.00152 2.01549 A20 1.90393 0.00000 0.00079 -0.00023 0.00056 1.90449 A21 1.84173 0.00002 0.00008 0.00098 0.00106 1.84279 A22 1.90779 0.00001 0.00040 -0.00019 0.00021 1.90800 A23 1.88526 -0.00001 -0.00025 -0.00020 -0.00044 1.88481 A24 1.90484 -0.00001 0.00027 -0.00004 0.00023 1.90506 A25 1.91612 -0.00001 0.00024 -0.00009 0.00015 1.91627 A26 1.94820 -0.00002 0.00003 -0.00043 -0.00040 1.94780 A27 1.96813 -0.00002 -0.00020 0.00012 -0.00008 1.96805 A28 1.87273 0.00002 0.00017 0.00032 0.00049 1.87322 A29 1.87545 0.00002 -0.00005 0.00014 0.00009 1.87553 A30 1.87927 0.00002 -0.00018 -0.00003 -0.00021 1.87906 A31 1.93705 0.00001 0.00028 0.00004 0.00032 1.93738 A32 1.95293 -0.00001 0.00036 0.00028 0.00065 1.95357 A33 1.93176 0.00001 -0.00053 -0.00009 -0.00062 1.93114 A34 1.87682 0.00001 0.00014 0.00012 0.00026 1.87708 A35 1.88871 -0.00001 0.00004 -0.00003 0.00001 1.88872 A36 1.87379 -0.00001 -0.00031 -0.00034 -0.00065 1.87314 A37 2.10457 0.00001 0.00010 0.00075 0.00085 2.10542 A38 2.13457 -0.00004 -0.00023 -0.00086 -0.00109 2.13348 A39 2.04391 0.00003 0.00012 0.00010 0.00022 2.04413 A40 2.12414 -0.00002 -0.00007 -0.00011 -0.00018 2.12396 A41 2.09122 0.00001 -0.00003 0.00009 0.00006 2.09129 A42 2.06781 0.00001 0.00010 0.00001 0.00011 2.06792 A43 2.09377 -0.00001 -0.00002 0.00004 0.00002 2.09379 A44 2.09394 0.00000 -0.00005 -0.00007 -0.00012 2.09382 A45 2.09547 0.00001 0.00007 0.00003 0.00010 2.09557 A46 2.08683 0.00002 0.00006 0.00005 0.00011 2.08693 A47 2.09775 0.00001 0.00006 0.00007 0.00014 2.09789 A48 2.09860 -0.00003 -0.00012 -0.00012 -0.00024 2.09836 A49 2.09522 0.00000 -0.00003 -0.00005 -0.00008 2.09514 A50 2.09587 -0.00002 -0.00010 -0.00010 -0.00020 2.09568 A51 2.09209 0.00003 0.00013 0.00015 0.00028 2.09236 A52 2.12250 -0.00002 -0.00006 -0.00003 -0.00009 2.12241 A53 2.09162 -0.00003 -0.00017 -0.00019 -0.00037 2.09125 A54 2.06907 0.00005 0.00023 0.00022 0.00045 2.06952 A55 1.94395 0.00003 0.00000 0.00007 0.00007 1.94402 A56 1.92700 -0.00005 0.00018 -0.00040 -0.00022 1.92678 A57 1.96758 0.00002 -0.00035 0.00058 0.00022 1.96781 A58 1.85595 0.00000 0.00034 -0.00024 0.00010 1.85605 A59 1.88471 -0.00001 -0.00010 0.00003 -0.00007 1.88464 A60 1.87996 0.00001 -0.00003 -0.00008 -0.00011 1.87984 D1 -0.09146 0.00089 0.00149 -0.00090 0.00059 -0.09087 D2 3.11056 -0.00089 0.00070 -0.00010 0.00061 3.11117 D3 3.10859 0.00089 0.00080 -0.00066 0.00014 3.10872 D4 0.02742 -0.00089 0.00001 0.00015 0.00016 0.02758 D5 2.04862 0.00003 0.00257 0.00203 0.00460 2.05322 D6 -2.17675 0.00001 0.00311 0.00153 0.00463 -2.17212 D7 -0.07323 0.00000 0.00295 0.00153 0.00449 -0.06874 D8 -1.15038 0.00003 0.00324 0.00180 0.00505 -1.14533 D9 0.90744 0.00001 0.00378 0.00129 0.00508 0.91251 D10 3.01096 0.00000 0.00363 0.00130 0.00493 3.01589 D11 -2.96706 -0.00348 0.00000 0.00000 0.00000 -2.96706 D12 1.26626 -0.00183 0.00014 -0.00014 0.00000 1.26626 D13 -1.08455 -0.00184 0.00101 -0.00059 0.00042 -1.08413 D14 0.11471 -0.00172 0.00079 -0.00081 -0.00002 0.11470 D15 -1.93516 -0.00007 0.00093 -0.00094 -0.00001 -1.93517 D16 1.99722 -0.00007 0.00180 -0.00140 0.00040 1.99762 D17 0.93706 -0.00039 0.00068 0.00100 0.00168 0.93874 D18 3.03186 -0.00039 0.00047 0.00092 0.00139 3.03325 D19 -1.15022 -0.00038 0.00059 0.00124 0.00183 -1.14838 D20 -1.09270 0.00056 0.00057 0.00095 0.00153 -1.09117 D21 1.00210 0.00056 0.00037 0.00087 0.00124 1.00334 D22 3.10320 0.00057 0.00048 0.00120 0.00168 3.10489 D23 -2.96814 -0.00018 0.00026 0.00053 0.00079 -2.96735 D24 -0.87334 -0.00018 0.00006 0.00044 0.00050 -0.87284 D25 1.22776 -0.00017 0.00018 0.00077 0.00095 1.22871 D26 1.46231 -0.00035 0.00765 -0.00150 0.00615 1.46846 D27 -0.69493 -0.00035 0.00741 -0.00087 0.00654 -0.68839 D28 -2.73943 -0.00035 0.00666 -0.00123 0.00544 -2.73399 D29 -2.86612 0.00056 0.00840 -0.00193 0.00646 -2.85966 D30 1.25981 0.00055 0.00815 -0.00130 0.00686 1.26667 D31 -0.78468 0.00056 0.00741 -0.00166 0.00576 -0.77893 D32 -0.89226 -0.00019 0.00828 -0.00147 0.00681 -0.88544 D33 -3.04950 -0.00020 0.00804 -0.00083 0.00721 -3.04229 D34 1.18918 -0.00020 0.00730 -0.00119 0.00611 1.19529 D35 2.88100 0.00000 -0.00606 -0.00251 -0.00857 2.87244 D36 -1.32783 0.00001 -0.00567 -0.00243 -0.00810 -1.33593 D37 0.79044 0.00000 -0.00602 -0.00271 -0.00873 0.78171 D38 -1.24697 0.00001 -0.00561 -0.00317 -0.00878 -1.25575 D39 0.82739 0.00001 -0.00522 -0.00309 -0.00832 0.81907 D40 2.94566 0.00000 -0.00558 -0.00337 -0.00894 2.93672 D41 0.82365 -0.00001 -0.00521 -0.00344 -0.00865 0.81501 D42 2.89801 0.00000 -0.00482 -0.00336 -0.00818 2.88982 D43 -1.26691 -0.00002 -0.00517 -0.00363 -0.00881 -1.27571 D44 -3.09971 0.00000 -0.00035 0.00277 0.00242 -3.09728 D45 -1.00311 0.00000 0.00027 0.00314 0.00341 -0.99970 D46 1.08602 -0.00001 -0.00024 0.00285 0.00260 1.08862 D47 0.96277 0.00000 0.00040 0.00342 0.00382 0.96659 D48 3.05937 0.00000 0.00102 0.00379 0.00481 3.06418 D49 -1.13469 -0.00001 0.00051 0.00349 0.00400 -1.13069 D50 -1.09562 0.00001 0.00032 0.00379 0.00411 -1.09152 D51 1.00097 0.00002 0.00093 0.00416 0.00509 1.00607 D52 3.09010 0.00001 0.00042 0.00386 0.00429 3.09439 D53 1.21594 0.00002 0.01667 0.01482 0.03148 1.24742 D54 -1.90800 0.00002 0.01790 0.01543 0.03333 -1.87466 D55 -2.90045 0.00002 0.01509 0.01494 0.03003 -2.87041 D56 0.25880 0.00001 0.01633 0.01556 0.03189 0.29069 D57 -0.82794 0.00001 0.01558 0.01458 0.03015 -0.79779 D58 2.33130 0.00001 0.01681 0.01520 0.03201 2.36331 D59 -3.12435 0.00000 0.00134 0.00078 0.00213 -3.12222 D60 0.02226 0.00001 0.00162 0.00115 0.00277 0.02503 D61 0.00048 0.00000 0.00017 0.00018 0.00035 0.00084 D62 -3.13610 0.00001 0.00044 0.00055 0.00099 -3.13510 D63 3.12322 0.00000 -0.00145 -0.00083 -0.00228 3.12093 D64 -0.01986 0.00000 -0.00150 -0.00131 -0.00281 -0.02266 D65 -0.00130 -0.00001 -0.00026 -0.00024 -0.00050 -0.00180 D66 3.13881 -0.00001 -0.00031 -0.00072 -0.00102 3.13779 D67 0.00037 0.00000 0.00002 -0.00008 -0.00006 0.00031 D68 -3.13852 0.00000 0.00003 0.00003 0.00007 -3.13845 D69 3.13702 -0.00001 -0.00025 -0.00045 -0.00070 3.13632 D70 -0.00187 -0.00001 -0.00023 -0.00033 -0.00057 -0.00244 D71 -0.00044 0.00000 -0.00012 0.00003 -0.00009 -0.00053 D72 -3.14074 0.00000 -0.00006 0.00010 0.00005 -3.14070 D73 3.13845 0.00000 -0.00014 -0.00009 -0.00022 3.13823 D74 -0.00185 0.00000 -0.00008 -0.00001 -0.00009 -0.00194 D75 -0.00036 0.00000 0.00003 -0.00009 -0.00005 -0.00041 D76 -3.14062 0.00000 0.00009 0.00031 0.00040 -3.14022 D77 3.13994 0.00000 -0.00003 -0.00016 -0.00019 3.13975 D78 -0.00032 0.00000 0.00003 0.00023 0.00026 -0.00006 D79 0.00126 0.00000 0.00016 0.00020 0.00036 0.00163 D80 -3.13887 0.00001 0.00021 0.00067 0.00088 -3.13799 D81 3.14153 0.00000 0.00010 -0.00019 -0.00009 3.14144 D82 0.00140 0.00000 0.00015 0.00027 0.00043 0.00183 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.088905 0.001800 NO RMS Displacement 0.021322 0.001200 NO Predicted change in Energy=-1.715170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316023 0.399746 -0.128632 2 6 0 1.540853 0.677114 0.341671 3 6 0 2.136349 0.477672 1.725245 4 1 0 3.100418 1.009439 1.709306 5 6 0 2.428641 -0.999784 2.069244 6 1 0 3.053880 -1.467472 1.298851 7 1 0 2.955852 -1.086181 3.026827 8 1 0 1.507879 -1.589204 2.140200 9 14 0 1.304803 1.447986 3.172914 10 6 0 -0.220310 0.620826 3.939743 11 1 0 -0.451231 1.089070 4.904412 12 1 0 -1.103090 0.734064 3.302819 13 1 0 -0.075788 -0.450771 4.120465 14 6 0 0.840885 3.181914 2.571296 15 1 0 0.406064 3.776319 3.383337 16 1 0 1.710903 3.729500 2.190033 17 1 0 0.108760 3.125656 1.758053 18 6 0 2.635557 1.591443 4.522191 19 6 0 3.743497 2.443774 4.349672 20 6 0 4.744851 2.548950 5.315555 21 6 0 4.663288 1.797161 6.489490 22 6 0 3.576711 0.944773 6.687119 23 6 0 2.578525 0.847122 5.714765 24 1 0 1.740399 0.177761 5.895002 25 1 0 3.504357 0.356578 7.598783 26 1 0 5.440906 1.876766 7.244957 27 1 0 5.586574 3.218183 5.154600 28 1 0 3.828801 3.044688 3.445727 29 6 0 -0.820005 -0.300402 0.562848 30 1 0 -1.691616 0.360680 0.671499 31 1 0 -1.157012 -1.161246 -0.030381 32 1 0 -0.549056 -0.666374 1.554547 33 1 0 0.117515 0.668397 -1.167174 34 1 0 2.210405 1.172497 -0.363526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341017 0.000000 3 C 2.599331 1.519431 0.000000 4 H 3.391547 2.100739 1.101117 0.000000 5 C 3.354474 2.566060 1.544877 2.148910 0.000000 6 H 3.608334 2.793689 2.192547 2.511121 1.096887 7 H 4.374196 3.510198 2.193476 2.479593 1.096532 8 H 3.244077 2.893439 2.199804 3.078115 1.095561 9 Si 3.602318 2.943790 1.930990 2.357691 2.910787 10 C 4.109526 4.006368 3.237026 4.019093 3.625203 11 H 5.137643 4.995669 4.144452 4.777996 4.549193 12 H 3.728338 3.970148 3.612263 4.503842 4.123235 13 H 4.351059 4.262034 3.390079 4.246667 3.283457 14 C 3.912230 3.425668 3.115599 3.250871 4.501070 15 H 4.872707 4.488268 4.077282 4.209222 5.350591 16 H 4.290589 3.572452 3.312313 3.092019 4.784962 17 H 3.321615 3.170550 3.335269 3.664802 4.743201 18 C 5.332028 4.417139 3.051655 2.909836 3.574105 19 C 5.998403 4.902734 3.651862 3.072849 4.334431 20 C 7.339807 6.205553 4.897428 4.251975 5.338247 21 C 8.040586 6.985684 5.551982 5.090504 5.688157 22 C 7.575196 6.669413 5.187776 5.000966 5.140442 23 C 6.282065 5.475016 4.030916 4.042576 4.089420 24 H 6.193730 5.579306 4.199238 4.478995 4.061615 25 H 8.359442 7.524876 6.031961 5.939304 5.794194 26 H 9.100320 8.019036 6.583675 6.072362 6.643515 27 H 7.977144 6.781531 5.583451 4.788483 6.105998 28 H 5.666690 4.524961 3.523354 2.772714 4.495877 29 C 1.502967 2.564782 3.270565 4.289494 3.648570 30 H 2.161562 3.264625 3.972076 4.945859 4.558627 31 H 2.148530 3.285798 4.076089 5.085675 4.158293 32 H 2.172110 2.764732 2.923932 4.018825 3.040190 33 H 1.090939 2.074266 3.532443 4.157903 4.312601 34 H 2.059369 1.091332 2.202551 2.261713 3.268761 6 7 8 9 10 6 H 0.000000 7 H 1.772257 0.000000 8 H 1.764315 1.770810 0.000000 9 Si 3.882175 3.028086 3.214383 0.000000 10 C 4.696342 3.719583 3.333051 1.896890 0.000000 11 H 5.641080 4.457045 4.318811 2.492099 1.096887 12 H 5.113028 4.456958 3.683262 2.514857 1.094438 13 H 4.334745 3.284909 2.779475 2.531632 1.096298 14 C 5.304079 4.785105 4.836764 1.893058 3.091594 15 H 6.233247 5.502038 5.616780 2.504625 3.264822 16 H 5.441168 5.043898 5.322810 2.517196 4.056466 17 H 5.475531 5.239780 4.932897 2.499386 3.337998 18 C 4.463393 3.083565 4.130624 1.900535 3.072022 19 C 5.008086 3.851089 5.113186 2.885062 4.382117 20 C 5.926630 4.653275 6.138827 4.199639 5.501214 21 C 6.339618 4.818614 6.351410 4.732973 5.633339 22 C 5.926695 4.231782 5.601391 4.214787 4.697913 23 C 5.008354 3.332423 4.456398 2.905927 3.321956 24 H 5.055357 3.361741 4.156293 3.035290 2.804234 25 H 6.574133 4.825473 6.129284 5.061376 5.227958 26 H 7.227586 5.722514 7.317117 5.820029 6.674668 27 H 6.575462 5.475003 6.988085 5.039270 6.476267 28 H 5.056597 4.242829 5.344533 2.999075 4.744941 29 C 4.112267 4.576651 3.093233 3.792639 3.551298 30 H 5.124007 5.407397 4.024412 4.051893 3.593582 31 H 4.426313 5.125213 3.463554 4.809337 4.451413 32 H 3.699768 3.824686 2.329288 3.244445 2.730223 33 H 4.389244 5.359510 4.238937 4.566593 5.118299 34 H 3.231778 4.141474 3.793307 3.660931 4.973011 11 12 13 14 15 11 H 0.000000 12 H 1.765233 0.000000 13 H 1.768231 1.768539 0.000000 14 C 3.390131 3.210316 4.054210 0.000000 15 H 3.204673 3.396960 4.317850 1.096265 0.000000 16 H 4.360567 4.257873 4.938977 1.096423 1.768833 17 H 3.789571 3.094284 4.290208 1.095690 1.775753 18 C 3.150671 4.024853 3.418101 3.091349 3.322847 19 C 4.442826 5.244846 4.797694 3.483193 3.721282 20 C 5.412907 6.445412 5.802166 4.813788 4.905607 21 C 5.401127 6.673542 5.755374 5.646287 5.629318 22 C 4.407174 5.779136 4.677179 5.424901 5.383831 23 C 3.145573 4.402789 3.357335 4.283929 4.328434 24 H 2.571964 3.887714 2.615831 4.569583 4.586778 25 H 4.841782 6.310813 5.056476 6.352341 6.250123 26 H 6.388732 7.724642 6.753798 6.686309 6.623447 27 H 6.407090 7.372349 6.825906 5.403364 5.503324 28 H 4.926548 5.448206 5.283874 3.116265 3.500615 29 C 4.573380 2.942397 3.637734 4.349590 5.106667 30 H 4.470644 2.722063 3.894190 4.240536 4.839516 31 H 5.469390 3.834753 4.347797 5.442733 6.202920 32 H 3.783219 2.307518 2.618091 4.216044 4.898392 33 H 6.112658 4.634115 5.408237 4.562585 5.518114 34 H 5.902748 4.961205 5.288464 3.811367 4.906579 16 17 18 19 20 16 H 0.000000 17 H 1.765813 0.000000 18 C 3.296245 4.047094 0.000000 19 C 3.232425 4.515835 1.408461 0.000000 20 C 4.513029 5.872117 2.448544 1.395243 0.000000 21 C 5.562000 6.700383 2.832717 2.417219 1.396411 22 C 5.608897 6.409262 2.447625 2.781813 2.412287 23 C 4.635149 5.191053 1.406948 2.402069 2.783623 24 H 5.132496 5.335419 2.164352 3.396360 3.871050 25 H 6.621756 7.301507 3.427116 3.869146 3.399772 26 H 6.549642 7.752267 3.919802 3.403729 2.158453 27 H 4.906213 6.446049 3.428516 2.155122 1.087325 28 H 2.555627 4.085769 2.166685 1.088802 2.140364 29 C 5.029247 3.745530 5.585372 6.534224 7.853321 30 H 5.023149 3.473766 5.921742 6.885397 8.233098 31 H 6.088889 4.814375 6.533512 7.496400 8.785020 32 H 4.983469 3.854041 4.903713 5.992642 7.246305 33 H 4.814569 3.820360 6.289787 6.836322 8.183795 34 H 3.648072 3.568310 4.922042 5.116713 6.369459 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418473 1.396919 0.000000 24 H 3.393988 2.141914 1.087651 0.000000 25 H 2.156137 1.087353 2.155764 2.458941 0.000000 26 H 1.087086 2.157549 3.405125 4.289842 2.487244 27 H 2.157242 3.399494 3.870927 4.958368 4.300981 28 H 3.393698 3.870377 3.397208 4.310411 4.957728 29 C 8.342144 7.641221 6.277664 5.934322 8.284691 30 H 8.734833 8.017738 6.626105 6.252774 8.659412 31 H 9.226960 8.483410 7.141042 6.730386 9.068422 32 H 7.588887 6.779457 5.420318 4.979330 7.349107 33 H 8.975671 8.586754 7.310923 7.262838 9.402655 34 H 7.305524 7.185419 6.098115 6.354493 8.107922 26 27 28 29 30 26 H 0.000000 27 H 2.488014 0.000000 28 H 4.289181 2.457664 0.000000 29 C 9.412207 8.631852 6.411865 0.000000 30 H 9.817420 9.013077 6.736115 1.099337 0.000000 31 H 10.280689 9.567621 7.391315 1.098429 1.759175 32 H 8.644534 8.105314 6.042696 1.091245 1.772021 33 H 10.028090 8.739384 6.379597 2.193283 2.597761 34 H 8.295851 6.784767 4.542545 3.494421 4.117778 31 32 33 34 31 H 0.000000 32 H 1.768192 0.000000 33 H 2.502861 3.103819 0.000000 34 H 4.110576 3.830805 2.297859 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2004527 0.3295422 0.3267112 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0735294226 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.001805 -0.002083 0.000475 Rot= 1.000000 -0.000011 -0.000078 -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) = -796.933353850 A.U. after 10 cycles NFock= 10 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 0.001390460 -0.004229266 -0.001225630 2 6 -0.001819195 0.005913278 0.001627865 3 6 -0.001585841 0.001979544 0.000996560 4 1 0.002001903 -0.003669770 -0.001383223 5 6 0.000016394 -0.000007131 0.000015325 6 1 -0.000002005 0.000002564 -0.000006580 7 1 0.000001806 0.000007084 -0.000009315 8 1 0.000001342 0.000006164 0.000001756 9 14 -0.000008958 -0.000018150 -0.000021238 10 6 -0.000033080 0.000008817 0.000051197 11 1 0.000013457 0.000001574 -0.000006809 12 1 -0.000001419 -0.000009443 0.000006634 13 1 0.000014105 -0.000003143 -0.000005709 14 6 0.000001612 -0.000010894 0.000025142 15 1 -0.000003033 -0.000000701 -0.000000040 16 1 -0.000011206 -0.000002479 -0.000014684 17 1 -0.000001467 0.000006251 0.000003262 18 6 0.000038386 0.000019566 -0.000019633 19 6 -0.000023369 0.000013326 -0.000012118 20 6 0.000000684 0.000002719 0.000025401 21 6 0.000007769 0.000022009 -0.000018306 22 6 -0.000010814 -0.000008644 -0.000007956 23 6 0.000008993 -0.000014585 0.000009295 24 1 -0.000016421 -0.000008575 -0.000003119 25 1 0.000008931 0.000004365 0.000002606 26 1 0.000001807 -0.000001131 0.000000017 27 1 0.000001952 0.000002069 -0.000001289 28 1 0.000012887 -0.000010384 -0.000004941 29 6 0.000053163 0.000005745 0.000036328 30 1 -0.000016273 -0.000007647 -0.000013417 31 1 -0.000003628 -0.000008222 -0.000017820 32 1 -0.000005058 0.000000796 -0.000028929 33 1 -0.000014751 0.000005260 0.000001259 34 1 -0.000019131 0.000009034 -0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913278 RMS 0.000934540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003475620 RMS 0.000419676 Search for a local minimum. Step number 5 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 5 DE= -1.69D-06 DEPred=-1.72D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.2982D+00 2.5666D-01 Trust test= 9.86D-01 RLast= 8.56D-02 DXMaxT set to 7.72D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00061 0.00117 0.00170 0.00205 0.00236 Eigenvalues --- 0.00260 0.01080 0.01305 0.01903 0.01994 Eigenvalues --- 0.02075 0.02137 0.02144 0.02255 0.02359 Eigenvalues --- 0.02375 0.02491 0.02593 0.02832 0.03015 Eigenvalues --- 0.03344 0.03566 0.03847 0.04551 0.04756 Eigenvalues --- 0.05009 0.05087 0.05347 0.05422 0.05812 Eigenvalues --- 0.06918 0.07156 0.08554 0.09042 0.11280 Eigenvalues --- 0.11852 0.12682 0.13267 0.13494 0.14122 Eigenvalues --- 0.14579 0.14791 0.15072 0.15240 0.15549 Eigenvalues --- 0.15784 0.15953 0.15984 0.16010 0.16084 Eigenvalues --- 0.16151 0.16287 0.16392 0.16693 0.17241 Eigenvalues --- 0.17522 0.18679 0.19724 0.19933 0.20159 Eigenvalues --- 0.21555 0.21966 0.22021 0.23256 0.28210 Eigenvalues --- 0.28535 0.32487 0.33597 0.33711 0.33803 Eigenvalues --- 0.33890 0.33986 0.34054 0.34087 0.34169 Eigenvalues --- 0.34226 0.34255 0.34389 0.34565 0.34675 Eigenvalues --- 0.34766 0.35011 0.35112 0.35129 0.35143 Eigenvalues --- 0.35161 0.35193 0.36839 0.41413 0.41588 Eigenvalues --- 0.42578 0.45486 0.45711 0.46661 0.61145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10190165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81634 0.09227 -0.04204 0.13343 Iteration 1 RMS(Cart)= 0.00926625 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53415 0.00003 0.00004 0.00001 0.00005 2.53421 R2 2.84020 -0.00004 -0.00007 -0.00004 -0.00011 2.84009 R3 2.06158 0.00000 0.00001 0.00001 0.00002 2.06159 R4 2.87131 0.00005 0.00005 0.00004 0.00009 2.87140 R5 2.06232 -0.00001 0.00001 -0.00002 -0.00002 2.06230 R6 2.08081 0.00000 0.00008 0.00001 0.00009 2.08090 R7 2.91940 0.00000 -0.00012 0.00000 -0.00012 2.91928 R8 3.64904 0.00000 -0.00008 -0.00016 -0.00023 3.64881 R9 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07214 -0.00001 -0.00006 -0.00001 -0.00007 2.07207 R11 2.07031 0.00000 0.00002 0.00000 0.00001 2.07032 R12 3.58460 0.00002 -0.00010 0.00006 -0.00004 3.58456 R13 3.57736 -0.00001 0.00008 -0.00003 0.00005 3.57741 R14 3.59149 0.00000 0.00009 0.00002 0.00011 3.59160 R15 2.07282 -0.00001 0.00003 -0.00003 0.00000 2.07281 R16 2.06819 0.00000 -0.00002 0.00002 0.00000 2.06819 R17 2.07170 0.00000 0.00001 -0.00001 0.00001 2.07171 R18 2.07164 0.00000 0.00000 -0.00002 -0.00002 2.07162 R19 2.07194 0.00000 0.00002 0.00001 0.00002 2.07196 R20 2.07055 0.00000 0.00001 0.00000 0.00001 2.07057 R21 2.66160 0.00000 0.00005 -0.00003 0.00001 2.66162 R22 2.65875 0.00001 -0.00002 0.00006 0.00003 2.65878 R23 2.63663 0.00002 -0.00002 0.00005 0.00003 2.63666 R24 2.05754 0.00000 0.00003 0.00000 0.00003 2.05757 R25 2.63883 -0.00001 0.00001 -0.00004 -0.00003 2.63881 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63634 0.00001 -0.00002 0.00003 0.00001 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63979 -0.00001 0.00001 -0.00003 -0.00002 2.63977 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05536 0.00002 -0.00003 0.00004 0.00001 2.05537 R32 2.07745 0.00001 -0.00001 0.00002 0.00001 2.07745 R33 2.07573 0.00002 0.00005 0.00003 0.00008 2.07581 R34 2.06215 -0.00003 -0.00002 -0.00002 -0.00005 2.06211 A1 2.24640 0.00003 -0.00009 0.00003 -0.00006 2.24634 A2 2.03658 -0.00001 0.00004 0.00002 0.00007 2.03665 A3 1.99892 -0.00003 -0.00001 -0.00004 -0.00005 1.99886 A4 2.27860 0.00009 0.00000 -0.00003 -0.00004 2.27856 A5 2.01267 0.00003 -0.00013 0.00005 -0.00009 2.01258 A6 1.99055 -0.00004 0.00007 -0.00001 0.00006 1.99061 A7 1.84063 0.00003 -0.00011 -0.00006 -0.00017 1.84045 A8 1.98498 -0.00039 0.00035 0.00005 0.00040 1.98538 A9 2.03525 0.00048 -0.00004 -0.00011 -0.00015 2.03511 A10 1.87489 -0.00118 0.00043 -0.00004 0.00039 1.87528 A11 1.71653 0.00118 -0.00109 -0.00001 -0.00110 1.71543 A12 1.97698 -0.00007 0.00025 0.00014 0.00039 1.97737 A13 1.93823 0.00000 0.00006 -0.00003 0.00003 1.93826 A14 1.93989 0.00000 -0.00006 -0.00002 -0.00008 1.93982 A15 1.94974 -0.00001 -0.00005 0.00003 -0.00002 1.94972 A16 1.88146 0.00000 0.00013 0.00001 0.00014 1.88160 A17 1.87042 0.00000 0.00000 0.00000 0.00000 1.87042 A18 1.88088 0.00000 -0.00007 0.00000 -0.00007 1.88081 A19 2.01549 0.00006 0.00098 0.00008 0.00106 2.01655 A20 1.90449 -0.00002 -0.00052 -0.00005 -0.00058 1.90391 A21 1.84279 -0.00003 -0.00036 0.00005 -0.00031 1.84248 A22 1.90800 -0.00001 -0.00012 -0.00001 -0.00013 1.90787 A23 1.88481 -0.00002 0.00011 -0.00012 -0.00001 1.88480 A24 1.90506 0.00002 -0.00013 0.00005 -0.00007 1.90499 A25 1.91627 -0.00002 -0.00009 -0.00006 -0.00015 1.91612 A26 1.94780 0.00002 0.00015 -0.00003 0.00011 1.94791 A27 1.96805 -0.00002 -0.00003 -0.00009 -0.00012 1.96793 A28 1.87322 0.00000 -0.00010 0.00008 -0.00003 1.87320 A29 1.87553 0.00002 0.00001 0.00010 0.00011 1.87564 A30 1.87906 0.00000 0.00006 0.00002 0.00008 1.87914 A31 1.93738 0.00000 -0.00008 0.00010 0.00002 1.93740 A32 1.95357 0.00000 -0.00027 -0.00004 -0.00031 1.95327 A33 1.93114 0.00001 0.00028 -0.00003 0.00025 1.93140 A34 1.87708 0.00000 -0.00008 0.00007 -0.00001 1.87707 A35 1.88872 0.00000 -0.00003 0.00004 0.00001 1.88873 A36 1.87314 -0.00001 0.00018 -0.00014 0.00004 1.87318 A37 2.10542 0.00005 -0.00023 0.00028 0.00005 2.10547 A38 2.13348 -0.00006 0.00030 -0.00033 -0.00003 2.13345 A39 2.04413 0.00001 -0.00006 0.00005 -0.00001 2.04412 A40 2.12396 -0.00001 0.00006 -0.00006 0.00000 2.12396 A41 2.09129 0.00001 0.00004 0.00006 0.00010 2.09139 A42 2.06792 0.00000 -0.00010 0.00000 -0.00010 2.06783 A43 2.09379 0.00000 -0.00002 0.00002 0.00000 2.09378 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.09557 0.00000 0.00002 -0.00002 0.00000 2.09558 A46 2.08693 0.00001 -0.00002 0.00003 0.00000 2.08694 A47 2.09789 0.00000 0.00002 0.00002 0.00004 2.09793 A48 2.09836 -0.00001 0.00001 -0.00005 -0.00004 2.09832 A49 2.09514 0.00000 0.00003 -0.00002 0.00001 2.09516 A50 2.09568 -0.00001 -0.00001 -0.00004 -0.00005 2.09562 A51 2.09236 0.00001 -0.00002 0.00006 0.00004 2.09240 A52 2.12241 0.00000 0.00001 -0.00002 -0.00001 2.12240 A53 2.09125 -0.00001 0.00005 -0.00006 -0.00001 2.09124 A54 2.06952 0.00001 -0.00006 0.00008 0.00002 2.06954 A55 1.94402 0.00001 0.00006 -0.00002 0.00004 1.94406 A56 1.92678 -0.00002 -0.00012 -0.00004 -0.00017 1.92661 A57 1.96781 0.00001 -0.00002 0.00011 0.00009 1.96789 A58 1.85605 -0.00001 -0.00009 -0.00008 -0.00017 1.85588 A59 1.88464 0.00001 0.00016 0.00000 0.00016 1.88480 A60 1.87984 0.00000 0.00002 0.00002 0.00004 1.87988 D1 -0.09087 0.00087 -0.00213 0.00036 -0.00178 -0.09265 D2 3.11117 -0.00091 -0.00069 0.00027 -0.00042 3.11075 D3 3.10872 0.00088 -0.00087 0.00004 -0.00083 3.10789 D4 0.02758 -0.00090 0.00058 -0.00005 0.00053 0.02811 D5 2.05322 0.00002 0.00368 -0.00011 0.00357 2.05679 D6 -2.17212 0.00000 0.00351 -0.00024 0.00327 -2.16885 D7 -0.06874 0.00000 0.00344 -0.00017 0.00326 -0.06548 D8 -1.14533 0.00001 0.00244 0.00020 0.00264 -1.14269 D9 0.91251 -0.00001 0.00227 0.00007 0.00234 0.91486 D10 3.01589 -0.00001 0.00220 0.00014 0.00234 3.01823 D11 -2.96706 -0.00348 0.00000 0.00000 0.00000 -2.96706 D12 1.26626 -0.00184 -0.00064 0.00006 -0.00058 1.26567 D13 -1.08413 -0.00183 -0.00140 -0.00010 -0.00150 -1.08563 D14 0.11470 -0.00171 -0.00144 0.00009 -0.00135 0.11335 D15 -1.93517 -0.00008 -0.00208 0.00015 -0.00193 -1.93710 D16 1.99762 -0.00006 -0.00283 -0.00001 -0.00285 1.99478 D17 0.93874 -0.00040 -0.00112 -0.00069 -0.00181 0.93693 D18 3.03325 -0.00040 -0.00096 -0.00071 -0.00167 3.03159 D19 -1.14838 -0.00040 -0.00112 -0.00070 -0.00182 -1.15020 D20 -1.09117 0.00055 -0.00146 -0.00062 -0.00208 -1.09325 D21 1.00334 0.00055 -0.00130 -0.00064 -0.00193 1.00141 D22 3.10489 0.00055 -0.00146 -0.00062 -0.00208 3.10280 D23 -2.96735 -0.00016 -0.00053 -0.00065 -0.00118 -2.96853 D24 -0.87284 -0.00016 -0.00036 -0.00067 -0.00103 -0.87387 D25 1.22871 -0.00016 -0.00053 -0.00066 -0.00118 1.22753 D26 1.46846 -0.00035 -0.00447 0.00076 -0.00371 1.46475 D27 -0.68839 -0.00036 -0.00461 0.00076 -0.00385 -0.69224 D28 -2.73399 -0.00036 -0.00401 0.00069 -0.00332 -2.73731 D29 -2.85966 0.00056 -0.00527 0.00064 -0.00462 -2.86429 D30 1.26667 0.00055 -0.00540 0.00064 -0.00477 1.26191 D31 -0.77893 0.00055 -0.00481 0.00058 -0.00424 -0.78316 D32 -0.88544 -0.00019 -0.00526 0.00064 -0.00462 -0.89007 D33 -3.04229 -0.00020 -0.00540 0.00063 -0.00477 -3.04706 D34 1.19529 -0.00020 -0.00481 0.00057 -0.00423 1.19106 D35 2.87244 -0.00001 0.00482 -0.00028 0.00454 2.87698 D36 -1.33593 -0.00001 0.00473 -0.00024 0.00449 -1.33145 D37 0.78171 0.00000 0.00490 -0.00030 0.00459 0.78631 D38 -1.25575 0.00000 0.00475 -0.00030 0.00445 -1.25129 D39 0.81907 0.00000 0.00466 -0.00026 0.00439 0.82347 D40 2.93672 0.00000 0.00482 -0.00032 0.00450 2.94122 D41 0.81501 0.00000 0.00459 -0.00030 0.00429 0.81929 D42 2.88982 0.00001 0.00450 -0.00027 0.00423 2.89406 D43 -1.27571 0.00001 0.00466 -0.00033 0.00433 -1.27138 D44 -3.09728 0.00003 0.00048 0.00223 0.00272 -3.09457 D45 -0.99970 0.00003 0.00015 0.00236 0.00251 -0.99719 D46 1.08862 0.00003 0.00038 0.00214 0.00252 1.09115 D47 0.96659 -0.00002 -0.00031 0.00218 0.00187 0.96846 D48 3.06418 -0.00002 -0.00065 0.00231 0.00166 3.06584 D49 -1.13069 -0.00002 -0.00041 0.00208 0.00168 -1.12901 D50 -1.09152 0.00000 -0.00029 0.00229 0.00200 -1.08952 D51 1.00607 0.00001 -0.00063 0.00242 0.00179 1.00786 D52 3.09439 0.00000 -0.00039 0.00220 0.00181 3.09620 D53 1.24742 -0.00003 -0.01183 0.00006 -0.01177 1.23565 D54 -1.87466 -0.00003 -0.01255 -0.00027 -0.01282 -1.88749 D55 -2.87041 0.00001 -0.01081 0.00011 -0.01070 -2.88111 D56 0.29069 0.00001 -0.01153 -0.00022 -0.01175 0.27894 D57 -0.79779 0.00000 -0.01097 0.00007 -0.01090 -0.80869 D58 2.36331 0.00000 -0.01169 -0.00026 -0.01195 2.35136 D59 -3.12222 0.00000 -0.00075 -0.00043 -0.00118 -3.12340 D60 0.02503 -0.00001 -0.00097 -0.00060 -0.00156 0.02346 D61 0.00084 0.00000 -0.00006 -0.00012 -0.00018 0.00066 D62 -3.13510 -0.00001 -0.00028 -0.00028 -0.00057 -3.13567 D63 3.12093 0.00000 0.00084 0.00036 0.00120 3.12214 D64 -0.02266 0.00000 0.00101 0.00018 0.00119 -0.02147 D65 -0.00180 0.00000 0.00015 0.00004 0.00019 -0.00162 D66 3.13779 0.00000 0.00031 -0.00014 0.00017 3.13796 D67 0.00031 0.00000 -0.00002 0.00010 0.00007 0.00038 D68 -3.13845 0.00000 -0.00011 -0.00007 -0.00018 -3.13864 D69 3.13632 0.00001 0.00019 0.00026 0.00046 3.13678 D70 -0.00244 0.00000 0.00010 0.00010 0.00020 -0.00224 D71 -0.00053 0.00000 0.00002 0.00001 0.00003 -0.00050 D72 -3.14070 0.00000 -0.00003 -0.00005 -0.00008 -3.14078 D73 3.13823 0.00001 0.00011 0.00017 0.00029 3.13851 D74 -0.00194 0.00000 0.00006 0.00011 0.00017 -0.00177 D75 -0.00041 0.00000 0.00006 -0.00008 -0.00002 -0.00043 D76 -3.14022 0.00000 -0.00008 0.00006 -0.00002 -3.14024 D77 3.13975 0.00000 0.00012 -0.00002 0.00009 3.13984 D78 -0.00006 0.00000 -0.00002 0.00012 0.00010 0.00004 D79 0.00163 0.00000 -0.00015 0.00006 -0.00009 0.00153 D80 -3.13799 0.00000 -0.00031 0.00023 -0.00008 -3.13806 D81 3.14144 0.00000 -0.00002 -0.00008 -0.00010 3.14134 D82 0.00183 0.00000 -0.00018 0.00009 -0.00008 0.00174 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.037171 0.001800 NO RMS Displacement 0.009266 0.001200 NO Predicted change in Energy=-3.475916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312654 0.399566 -0.127786 2 6 0 1.537058 0.681795 0.340810 3 6 0 2.135861 0.482910 1.723092 4 1 0 3.097482 1.019155 1.706142 5 6 0 2.434902 -0.993581 2.065141 6 1 0 3.059202 -1.458472 1.292295 7 1 0 2.965627 -1.078491 3.020872 8 1 0 1.516601 -1.586494 2.138948 9 14 0 1.303877 1.449227 3.173018 10 6 0 -0.221096 0.621066 3.938989 11 1 0 -0.454104 1.090782 4.902437 12 1 0 -1.103154 0.731758 3.300620 13 1 0 -0.075032 -0.449962 4.121858 14 6 0 0.839881 3.184320 2.574742 15 1 0 0.407245 3.777947 3.388504 16 1 0 1.709704 3.731624 2.192592 17 1 0 0.106094 3.129951 1.762860 18 6 0 2.635136 1.590240 4.522136 19 6 0 3.749769 2.432908 4.345257 20 6 0 4.750753 2.536955 5.311668 21 6 0 4.662084 1.793691 6.490491 22 6 0 3.568847 0.950878 6.692453 23 6 0 2.571110 0.854269 5.719549 24 1 0 1.727759 0.192425 5.903172 25 1 0 3.491003 0.369378 7.607953 26 1 0 5.439402 1.872368 7.246364 27 1 0 5.597843 3.198513 5.147182 28 1 0 3.841020 3.026814 3.437250 29 6 0 -0.818167 -0.308624 0.563918 30 1 0 -1.694248 0.346401 0.673330 31 1 0 -1.149666 -1.171301 -0.029834 32 1 0 -0.544223 -0.673478 1.555178 33 1 0 0.110768 0.669612 -1.165324 34 1 0 2.202594 1.182495 -0.364419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341044 0.000000 3 C 2.599380 1.519481 0.000000 4 H 3.391526 2.100682 1.101163 0.000000 5 C 3.354658 2.566384 1.544814 2.149186 0.000000 6 H 3.607279 2.793383 2.192512 2.512244 1.096888 7 H 4.374582 3.510292 2.193335 2.479117 1.096495 8 H 3.245305 2.894625 2.199739 3.078297 1.095569 9 Si 3.602723 2.943590 1.930868 2.356630 2.911001 10 C 4.107628 4.005207 3.237983 4.019582 3.629424 11 H 5.135060 4.994039 4.145559 4.778619 4.554248 12 H 3.724088 3.966571 3.611334 4.502254 4.125657 13 H 4.351031 4.263335 3.392989 4.249569 3.290194 14 C 3.916182 3.426242 3.114881 3.246408 4.500960 15 H 4.877161 4.488995 4.076639 4.204599 5.350717 16 H 4.294008 3.572164 3.310012 3.085458 4.782230 17 H 3.327493 3.172278 3.335920 3.661568 4.745339 18 C 5.332298 4.417525 3.051246 2.910279 3.571141 19 C 5.996362 4.898784 3.644577 3.064165 4.320722 20 C 7.338448 6.203135 4.892304 4.246980 5.326142 21 C 8.041313 6.987179 5.552301 5.092925 5.684448 22 C 7.577756 6.674124 5.192975 5.009006 5.145752 23 C 6.284800 5.479949 4.037205 4.051135 4.097292 24 H 6.198216 5.587103 4.209988 4.491624 4.078866 25 H 8.363281 7.531724 6.039941 5.950499 5.804806 26 H 9.101142 8.020750 6.584111 6.075083 6.639711 27 H 7.974497 6.776802 5.575321 4.779347 6.089074 28 H 5.662268 4.516116 3.509609 2.753231 4.474755 29 C 1.502912 2.564720 3.270549 4.289520 3.647643 30 H 2.161543 3.265638 3.973710 4.947724 4.558791 31 H 2.148394 3.284787 4.074782 5.084287 4.155675 32 H 2.172102 2.764630 2.923743 4.018682 3.039361 33 H 1.090949 2.074342 3.532536 4.157879 4.313203 34 H 2.059332 1.091324 2.202629 2.261576 3.269868 6 7 8 9 10 6 H 0.000000 7 H 1.772321 0.000000 8 H 1.764321 1.770744 0.000000 9 Si 3.882396 3.028849 3.214056 0.000000 10 C 4.699981 3.726478 3.336624 1.896868 0.000000 11 H 5.645807 4.465489 4.323003 2.491961 1.096885 12 H 5.114263 4.462089 3.686040 2.514923 1.094437 13 H 4.341307 3.294363 2.785127 2.531523 1.096301 14 C 5.303355 4.784285 4.838236 1.893085 3.091458 15 H 6.232741 5.501406 5.618656 2.504659 3.265539 16 H 5.437718 5.039901 5.321893 2.516995 4.056286 17 H 5.476852 5.241232 4.937188 2.499612 3.337229 18 C 4.461653 3.079796 4.125814 1.900594 3.072039 19 C 4.994027 3.833902 5.100043 2.885163 4.383560 20 C 5.914402 4.637443 6.126069 4.199754 5.502196 21 C 6.337747 4.813071 6.344733 4.733058 5.632998 22 C 5.935184 4.238245 5.602176 4.214839 4.696169 23 C 5.018724 3.342763 4.459823 2.905973 3.319818 24 H 5.075273 3.384553 4.168756 3.035288 2.799962 25 H 6.589008 4.838766 6.134632 5.061447 5.225354 26 H 7.225704 5.716810 7.310116 5.820118 6.674259 27 H 6.556856 5.453670 6.971535 5.039391 6.477887 28 H 5.032879 4.218201 5.326456 2.999283 4.747648 29 C 4.109340 4.576726 3.092703 3.794801 3.551327 30 H 5.122106 5.408854 4.024136 4.056281 3.593069 31 H 4.420979 5.123579 3.461933 4.810956 4.452682 32 H 3.697295 3.825093 2.328385 3.246345 2.731814 33 H 4.388838 5.360068 4.240825 4.566456 5.115321 34 H 3.233139 4.141796 3.795357 3.659549 4.970795 11 12 13 14 15 11 H 0.000000 12 H 1.765214 0.000000 13 H 1.768301 1.768595 0.000000 14 C 3.387545 3.212062 4.054459 0.000000 15 H 3.202307 3.401219 4.318056 1.096256 0.000000 16 H 4.358827 4.259000 4.938927 1.096436 1.768828 17 H 3.785364 3.094885 4.291090 1.095697 1.775756 18 C 3.152379 4.025407 3.415796 3.091338 3.321850 19 C 4.447955 5.247479 4.794784 3.488093 3.727865 20 C 5.417511 6.447579 5.798752 4.817132 4.909652 21 C 5.402905 6.673900 5.751928 5.645899 5.627011 22 C 4.405436 5.777554 4.674202 5.421352 5.376255 23 C 3.142536 4.400732 3.354952 4.279731 4.320183 24 H 2.563014 3.883069 2.614536 4.562697 4.574197 25 H 4.837780 6.307988 5.053789 6.347090 6.239524 26 H 6.390485 7.724955 6.750166 6.685871 6.620946 27 H 6.413150 7.375501 6.822329 5.408867 5.510989 28 H 4.933872 5.452596 5.281300 3.126590 3.515308 29 C 4.573142 2.941624 3.637467 4.358118 5.116638 30 H 4.469609 2.720394 3.892094 4.253347 4.854271 31 H 5.470659 3.836107 4.348760 5.451013 6.213217 32 H 3.784821 2.309472 2.618768 4.223489 4.907296 33 H 6.108534 4.628404 5.407612 4.565464 5.521504 34 H 5.899680 4.956172 5.289535 3.808275 4.903477 16 17 18 19 20 16 H 0.000000 17 H 1.765854 0.000000 18 C 3.296775 4.047267 0.000000 19 C 3.237668 4.520068 1.408468 0.000000 20 C 4.517062 5.875248 2.448564 1.395258 0.000000 21 C 5.562740 6.700234 2.832725 2.417219 1.396398 22 C 5.606934 6.406239 2.447626 2.781811 2.412283 23 C 4.632561 5.187526 1.406966 2.402087 2.783639 24 H 5.127831 5.329263 2.164366 3.396379 3.871071 25 H 6.618448 7.296813 3.427139 3.869147 3.399747 26 H 6.550428 7.752065 3.919812 3.403746 2.158463 27 H 4.912376 6.451173 3.428535 2.155135 1.087325 28 H 2.566796 4.094373 2.166767 1.088820 2.140332 29 C 5.036498 3.757063 5.585560 6.533037 7.851836 30 H 5.035352 3.489478 5.924864 6.890129 8.237156 31 H 6.095395 4.826122 6.532324 7.492410 8.780532 32 H 4.989128 3.864209 4.902609 5.989369 7.242573 33 H 4.817480 3.824598 6.290246 6.835061 8.183390 34 H 3.644078 3.565559 4.922577 5.112566 6.367546 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418479 1.396909 0.000000 24 H 3.394003 2.141919 1.087655 0.000000 25 H 2.156112 1.087356 2.155781 2.458987 0.000000 26 H 1.087087 2.157531 3.405113 4.289833 2.487164 27 H 2.157232 3.399492 3.870943 4.958390 4.300950 28 H 3.393674 3.870392 3.397281 4.310499 4.957746 29 C 8.341292 7.641412 6.278539 5.936365 8.285353 30 H 8.737103 8.018441 6.626880 6.251807 8.658888 31 H 9.224004 8.482756 7.141604 6.733490 9.068919 32 H 7.586163 6.778456 5.420451 4.981641 7.348924 33 H 8.977168 8.589650 7.313608 7.266775 9.406728 34 H 7.308382 7.191643 6.103950 6.363050 8.116642 26 27 28 29 30 26 H 0.000000 27 H 2.488038 0.000000 28 H 4.289164 2.457595 0.000000 29 C 9.411110 8.629687 6.410087 0.000000 30 H 9.819487 9.018008 6.742630 1.099339 0.000000 31 H 10.277295 9.561675 7.385918 1.098473 1.759099 32 H 8.641452 8.100603 6.038602 1.091220 1.772108 33 H 10.029829 8.737910 6.376118 2.193204 2.596767 34 H 8.299209 6.780102 4.531958 3.494316 4.118417 31 32 33 34 31 H 0.000000 32 H 1.768234 0.000000 33 H 2.503396 3.103874 0.000000 34 H 4.109738 3.830730 2.297877 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001473 0.3297009 0.3265681 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0574524504 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000962 0.001294 -0.000265 Rot= 1.000000 -0.000001 0.000041 0.000182 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) = -796.933354193 A.U. after 9 cycles NFock= 9 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 0.001456406 -0.004261029 -0.001242136 2 6 -0.001901328 0.005985184 0.001683976 3 6 -0.001605084 0.001995825 0.000981467 4 1 0.002051471 -0.003725422 -0.001423644 5 6 0.000007127 0.000000375 0.000001267 6 1 0.000001684 0.000003540 -0.000002930 7 1 0.000001516 0.000005420 -0.000001241 8 1 0.000003490 -0.000000961 -0.000000393 9 14 -0.000009882 -0.000002112 -0.000008788 10 6 -0.000007773 -0.000000376 0.000009296 11 1 0.000002480 -0.000004103 -0.000000662 12 1 0.000003438 -0.000005284 0.000004729 13 1 0.000005884 -0.000002700 -0.000001675 14 6 0.000007790 -0.000005240 0.000004991 15 1 -0.000006949 -0.000001113 0.000002761 16 1 -0.000003041 -0.000000225 0.000002521 17 1 -0.000006760 0.000002840 0.000002739 18 6 0.000003633 0.000001168 0.000007696 19 6 -0.000001739 -0.000001448 -0.000004160 20 6 0.000001487 -0.000000778 -0.000006554 21 6 -0.000000168 0.000003819 -0.000002636 22 6 0.000003684 0.000003475 0.000001469 23 6 -0.000003252 0.000002195 -0.000002674 24 1 0.000009976 -0.000002229 -0.000001702 25 1 0.000007339 -0.000000627 -0.000002408 26 1 0.000002271 0.000003422 -0.000002417 27 1 -0.000001917 0.000006163 -0.000000116 28 1 -0.000011310 0.000006449 0.000001839 29 6 0.000001392 -0.000000706 0.000008434 30 1 0.000000243 -0.000000107 0.000000647 31 1 -0.000001542 -0.000005437 -0.000001312 32 1 0.000001198 -0.000002012 -0.000010010 33 1 -0.000004808 0.000000073 0.000003374 34 1 -0.000006954 0.000001963 -0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985184 RMS 0.000948334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508140 RMS 0.000423291 Search for a local minimum. Step number 6 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 5 6 DE= -3.43D-07 DEPred=-3.48D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 3.61D-02 DXMaxT set to 7.72D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00068 0.00112 0.00170 0.00218 0.00235 Eigenvalues --- 0.00262 0.01085 0.01306 0.01887 0.01995 Eigenvalues --- 0.02087 0.02137 0.02151 0.02258 0.02359 Eigenvalues --- 0.02374 0.02491 0.02592 0.02777 0.03014 Eigenvalues --- 0.03338 0.03572 0.03852 0.04532 0.04717 Eigenvalues --- 0.05017 0.05094 0.05339 0.05421 0.05670 Eigenvalues --- 0.06836 0.07159 0.08472 0.09056 0.11329 Eigenvalues --- 0.11960 0.12646 0.13232 0.13474 0.14154 Eigenvalues --- 0.14489 0.14792 0.15049 0.15216 0.15439 Eigenvalues --- 0.15792 0.15901 0.15966 0.15991 0.16042 Eigenvalues --- 0.16101 0.16315 0.16401 0.16640 0.17251 Eigenvalues --- 0.17591 0.18669 0.19723 0.19933 0.20159 Eigenvalues --- 0.21074 0.21973 0.22006 0.23171 0.28108 Eigenvalues --- 0.28439 0.32333 0.33445 0.33720 0.33792 Eigenvalues --- 0.33872 0.33986 0.34054 0.34089 0.34161 Eigenvalues --- 0.34229 0.34242 0.34373 0.34561 0.34675 Eigenvalues --- 0.34770 0.35010 0.35113 0.35129 0.35143 Eigenvalues --- 0.35157 0.35175 0.36470 0.40427 0.41421 Eigenvalues --- 0.41704 0.45489 0.45718 0.46657 0.60732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.00794816D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70106 0.34897 -0.05925 -0.02782 0.03705 Iteration 1 RMS(Cart)= 0.00334693 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 0.00000 -0.00002 0.00001 0.00000 2.53420 R2 2.84009 -0.00001 0.00001 -0.00004 -0.00003 2.84006 R3 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R4 2.87140 0.00001 0.00001 0.00001 0.00002 2.87142 R5 2.06230 0.00000 0.00001 -0.00001 0.00000 2.06230 R6 2.08090 0.00000 -0.00002 0.00000 -0.00002 2.08088 R7 2.91928 0.00000 0.00002 -0.00001 0.00001 2.91928 R8 3.64881 0.00001 0.00009 -0.00005 0.00005 3.64886 R9 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07207 0.00000 0.00001 0.00000 0.00001 2.07208 R11 2.07032 0.00000 -0.00001 0.00001 0.00000 2.07033 R12 3.58456 0.00000 0.00003 0.00004 0.00006 3.58462 R13 3.57741 0.00000 -0.00001 -0.00003 -0.00004 3.57737 R14 3.59160 0.00000 -0.00004 0.00004 -0.00001 3.59160 R15 2.07281 0.00000 0.00000 -0.00002 -0.00002 2.07280 R16 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R17 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R18 2.07162 0.00000 0.00000 0.00000 0.00000 2.07163 R19 2.07196 0.00000 -0.00001 0.00000 0.00000 2.07196 R20 2.07057 0.00000 0.00000 0.00000 0.00000 2.07056 R21 2.66162 -0.00001 -0.00003 0.00001 -0.00002 2.66160 R22 2.65878 0.00000 0.00002 -0.00001 0.00001 2.65879 R23 2.63666 0.00000 0.00002 -0.00001 0.00001 2.63667 R24 2.05757 0.00000 -0.00001 -0.00001 -0.00002 2.05755 R25 2.63881 0.00000 -0.00002 0.00000 -0.00001 2.63880 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63635 0.00000 0.00002 -0.00001 0.00001 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63977 0.00000 -0.00002 0.00002 0.00000 2.63977 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05537 0.00000 0.00000 0.00001 0.00001 2.05538 R32 2.07745 0.00000 -0.00001 0.00002 0.00001 2.07746 R33 2.07581 0.00000 -0.00002 0.00002 0.00001 2.07582 R34 2.06211 -0.00001 0.00001 -0.00003 -0.00002 2.06209 A1 2.24634 0.00001 0.00003 0.00001 0.00004 2.24638 A2 2.03665 -0.00001 -0.00002 0.00002 -0.00001 2.03664 A3 1.99886 -0.00001 -0.00001 -0.00002 -0.00002 1.99884 A4 2.27856 0.00005 0.00002 0.00002 0.00004 2.27860 A5 2.01258 0.00007 0.00001 -0.00004 -0.00004 2.01254 A6 1.99061 -0.00003 -0.00002 0.00002 0.00000 1.99061 A7 1.84045 0.00003 0.00005 -0.00001 0.00004 1.84050 A8 1.98538 -0.00037 -0.00006 0.00007 0.00001 1.98540 A9 2.03511 0.00043 -0.00003 0.00006 0.00003 2.03514 A10 1.87528 -0.00122 -0.00002 -0.00008 -0.00010 1.87519 A11 1.71543 0.00123 0.00012 0.00000 0.00012 1.71555 A12 1.97737 -0.00006 -0.00003 -0.00007 -0.00010 1.97727 A13 1.93826 0.00000 -0.00002 0.00002 0.00000 1.93826 A14 1.93982 -0.00001 0.00002 -0.00004 -0.00002 1.93980 A15 1.94972 0.00000 0.00000 0.00002 0.00002 1.94974 A16 1.88160 0.00000 -0.00003 0.00001 -0.00002 1.88159 A17 1.87042 0.00000 0.00000 0.00000 0.00000 1.87042 A18 1.88081 0.00000 0.00002 -0.00001 0.00002 1.88083 A19 2.01655 0.00000 -0.00024 0.00009 -0.00016 2.01639 A20 1.90391 0.00000 0.00011 0.00005 0.00016 1.90407 A21 1.84248 0.00000 0.00011 -0.00009 0.00002 1.84250 A22 1.90787 0.00000 0.00004 0.00010 0.00013 1.90800 A23 1.88480 0.00000 -0.00002 -0.00005 -0.00007 1.88473 A24 1.90499 -0.00001 0.00002 -0.00011 -0.00010 1.90489 A25 1.91612 0.00000 0.00004 -0.00007 -0.00003 1.91609 A26 1.94791 0.00000 -0.00004 0.00009 0.00006 1.94797 A27 1.96793 -0.00001 0.00002 -0.00009 -0.00007 1.96785 A28 1.87320 0.00000 0.00003 0.00004 0.00007 1.87327 A29 1.87564 0.00000 -0.00002 0.00004 0.00002 1.87566 A30 1.87914 0.00000 -0.00003 -0.00001 -0.00004 1.87910 A31 1.93740 0.00000 0.00001 0.00001 0.00002 1.93742 A32 1.95327 0.00000 0.00009 -0.00004 0.00005 1.95332 A33 1.93140 0.00001 -0.00007 0.00008 0.00001 1.93141 A34 1.87707 0.00000 0.00001 0.00002 0.00003 1.87709 A35 1.88873 0.00000 -0.00001 -0.00001 -0.00002 1.88871 A36 1.87318 0.00000 -0.00004 -0.00006 -0.00009 1.87308 A37 2.10547 -0.00002 0.00001 0.00000 0.00002 2.10549 A38 2.13345 0.00002 -0.00003 -0.00002 -0.00005 2.13340 A39 2.04412 0.00000 0.00001 0.00002 0.00002 2.04415 A40 2.12396 0.00000 0.00000 -0.00001 -0.00002 2.12394 A41 2.09139 -0.00001 -0.00001 -0.00001 -0.00002 2.09136 A42 2.06783 0.00000 0.00002 0.00002 0.00004 2.06787 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09382 0.00000 -0.00001 0.00002 0.00001 2.09383 A45 2.09558 0.00000 0.00002 -0.00003 -0.00001 2.09557 A46 2.08694 0.00000 0.00000 0.00001 0.00001 2.08695 A47 2.09793 0.00000 0.00001 -0.00001 0.00000 2.09793 A48 2.09832 0.00000 -0.00001 0.00000 -0.00001 2.09831 A49 2.09516 0.00000 0.00000 -0.00001 -0.00001 2.09515 A50 2.09562 0.00000 -0.00001 -0.00001 -0.00001 2.09561 A51 2.09240 0.00000 0.00001 0.00001 0.00002 2.09243 A52 2.12240 0.00000 0.00000 -0.00001 -0.00001 2.12239 A53 2.09124 0.00000 -0.00002 0.00001 -0.00001 2.09123 A54 2.06954 0.00000 0.00003 0.00000 0.00002 2.06956 A55 1.94406 -0.00001 0.00001 -0.00004 -0.00003 1.94403 A56 1.92661 0.00000 0.00000 0.00001 0.00001 1.92662 A57 1.96789 0.00000 -0.00002 0.00002 0.00001 1.96790 A58 1.85588 0.00000 0.00004 -0.00005 0.00000 1.85587 A59 1.88480 0.00000 -0.00002 0.00004 0.00002 1.88482 A60 1.87988 0.00000 -0.00002 0.00002 0.00000 1.87988 D1 -0.09265 0.00090 0.00009 0.00021 0.00030 -0.09235 D2 3.11075 -0.00090 0.00003 0.00017 0.00020 3.11095 D3 3.10789 0.00090 0.00006 -0.00005 0.00001 3.10790 D4 0.02811 -0.00090 0.00000 -0.00009 -0.00009 0.02802 D5 2.05679 0.00000 0.00032 -0.00083 -0.00050 2.05629 D6 -2.16885 0.00000 0.00038 -0.00090 -0.00052 -2.16937 D7 -0.06548 0.00000 0.00035 -0.00086 -0.00051 -0.06599 D8 -1.14269 0.00000 0.00035 -0.00057 -0.00022 -1.14291 D9 0.91486 0.00000 0.00041 -0.00065 -0.00024 0.91462 D10 3.01823 0.00000 0.00038 -0.00060 -0.00023 3.01800 D11 -2.96706 -0.00351 0.00000 0.00000 0.00000 -2.96706 D12 1.26567 -0.00185 0.00002 0.00006 0.00008 1.26575 D13 -1.08563 -0.00181 0.00016 0.00002 0.00018 -1.08545 D14 0.11335 -0.00173 0.00006 0.00003 0.00009 0.11344 D15 -1.93710 -0.00006 0.00008 0.00009 0.00017 -1.93693 D16 1.99478 -0.00003 0.00023 0.00005 0.00028 1.99505 D17 0.93693 -0.00039 0.00044 -0.00030 0.00014 0.93707 D18 3.03159 -0.00039 0.00040 -0.00030 0.00011 3.03170 D19 -1.15020 -0.00039 0.00045 -0.00033 0.00013 -1.15007 D20 -1.09325 0.00057 0.00042 -0.00028 0.00014 -1.09312 D21 1.00141 0.00057 0.00038 -0.00028 0.00011 1.00151 D22 3.10280 0.00057 0.00043 -0.00031 0.00013 3.10293 D23 -2.96853 -0.00018 0.00030 -0.00021 0.00010 -2.96843 D24 -0.87387 -0.00018 0.00027 -0.00020 0.00006 -0.87380 D25 1.22753 -0.00018 0.00032 -0.00023 0.00009 1.22761 D26 1.46475 -0.00036 0.00073 0.00066 0.00139 1.46614 D27 -0.69224 -0.00037 0.00078 0.00042 0.00120 -0.69104 D28 -2.73731 -0.00036 0.00065 0.00058 0.00123 -2.73609 D29 -2.86429 0.00057 0.00086 0.00067 0.00153 -2.86276 D30 1.26191 0.00056 0.00090 0.00044 0.00134 1.26324 D31 -0.78316 0.00057 0.00077 0.00059 0.00136 -0.78180 D32 -0.89007 -0.00020 0.00089 0.00056 0.00145 -0.88862 D33 -3.04706 -0.00020 0.00093 0.00032 0.00125 -3.04580 D34 1.19106 -0.00019 0.00080 0.00048 0.00128 1.19234 D35 2.87698 0.00000 -0.00110 -0.00009 -0.00119 2.87579 D36 -1.33145 0.00000 -0.00105 -0.00003 -0.00109 -1.33253 D37 0.78631 0.00000 -0.00111 -0.00004 -0.00115 0.78516 D38 -1.25129 0.00000 -0.00110 0.00012 -0.00099 -1.25228 D39 0.82347 0.00001 -0.00106 0.00018 -0.00088 0.82259 D40 2.94122 0.00000 -0.00111 0.00017 -0.00094 2.94027 D41 0.81929 0.00000 -0.00107 0.00000 -0.00107 0.81823 D42 2.89406 0.00000 -0.00103 0.00006 -0.00096 2.89309 D43 -1.27138 0.00000 -0.00108 0.00006 -0.00103 -1.27241 D44 -3.09457 0.00000 -0.00047 0.00097 0.00050 -3.09407 D45 -0.99719 0.00000 -0.00038 0.00097 0.00058 -0.99661 D46 1.09115 0.00000 -0.00042 0.00092 0.00051 1.09165 D47 0.96846 0.00000 -0.00026 0.00076 0.00049 0.96895 D48 3.06584 0.00000 -0.00018 0.00076 0.00058 3.06641 D49 -1.12901 0.00000 -0.00021 0.00071 0.00050 -1.12851 D50 -1.08952 0.00000 -0.00027 0.00083 0.00055 -1.08896 D51 1.00786 0.00000 -0.00019 0.00083 0.00064 1.00850 D52 3.09620 0.00000 -0.00022 0.00078 0.00056 3.09676 D53 1.23565 0.00000 0.00391 0.00069 0.00461 1.24026 D54 -1.88749 0.00000 0.00425 0.00064 0.00489 -1.88260 D55 -2.88111 0.00001 0.00368 0.00072 0.00439 -2.87672 D56 0.27894 0.00001 0.00401 0.00066 0.00467 0.28361 D57 -0.80869 0.00001 0.00372 0.00074 0.00446 -0.80423 D58 2.35136 0.00001 0.00405 0.00068 0.00474 2.35610 D59 -3.12340 0.00000 0.00039 -0.00009 0.00031 -3.12309 D60 0.02346 0.00000 0.00052 -0.00012 0.00040 0.02386 D61 0.00066 0.00000 0.00007 -0.00003 0.00004 0.00070 D62 -3.13567 0.00000 0.00020 -0.00007 0.00014 -3.13553 D63 3.12214 0.00000 -0.00040 0.00009 -0.00031 3.12183 D64 -0.02147 0.00000 -0.00040 0.00008 -0.00032 -0.02179 D65 -0.00162 0.00000 -0.00007 0.00003 -0.00004 -0.00165 D66 3.13796 0.00000 -0.00008 0.00003 -0.00005 3.13791 D67 0.00038 0.00000 -0.00003 0.00001 -0.00003 0.00036 D68 -3.13864 0.00000 0.00003 0.00001 0.00005 -3.13859 D69 3.13678 0.00000 -0.00016 0.00004 -0.00012 3.13665 D70 -0.00224 0.00000 -0.00009 0.00004 -0.00005 -0.00229 D71 -0.00050 0.00000 -0.00001 0.00002 0.00001 -0.00049 D72 -3.14078 0.00000 0.00002 0.00000 0.00002 -3.14076 D73 3.13851 0.00000 -0.00008 0.00002 -0.00006 3.13845 D74 -0.00177 0.00000 -0.00005 -0.00001 -0.00006 -0.00182 D75 -0.00043 0.00000 0.00002 -0.00002 -0.00001 -0.00044 D76 -3.14024 0.00000 0.00003 -0.00004 -0.00001 -3.14025 D77 3.13984 0.00000 -0.00002 0.00000 -0.00001 3.13983 D78 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D79 0.00153 0.00000 0.00003 -0.00001 0.00002 0.00156 D80 -3.13806 0.00000 0.00003 0.00000 0.00004 -3.13803 D81 3.14134 0.00000 0.00002 0.00001 0.00003 3.14137 D82 0.00174 0.00000 0.00002 0.00001 0.00004 0.00178 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013793 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-1.029382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313750 0.399538 -0.128187 2 6 0 1.538224 0.680198 0.341161 3 6 0 2.135821 0.481037 1.723934 4 1 0 3.098215 1.015886 1.707451 5 6 0 2.432644 -0.995723 2.066775 6 1 0 3.056962 -1.461720 1.294610 7 1 0 2.962509 -1.080953 3.022960 8 1 0 1.513515 -1.587418 2.140070 9 14 0 1.304077 1.448886 3.173008 10 6 0 -0.221052 0.621520 3.939609 11 1 0 -0.453298 1.091269 4.903215 12 1 0 -1.103356 0.732693 3.301663 13 1 0 -0.075450 -0.449603 4.122283 14 6 0 0.840637 3.183686 2.573523 15 1 0 0.408639 3.778201 3.386978 16 1 0 1.710497 3.730282 2.190448 17 1 0 0.106460 3.129009 1.762018 18 6 0 2.635287 1.590612 4.522096 19 6 0 3.747391 2.436955 4.346936 20 6 0 4.748495 2.541353 5.313192 21 6 0 4.662468 1.794771 6.490105 22 6 0 3.571746 0.948288 6.690345 23 6 0 2.573869 0.851348 5.717621 24 1 0 1.732474 0.186634 5.899868 25 1 0 3.495996 0.364186 7.604364 26 1 0 5.439877 1.873718 7.245858 27 1 0 5.593584 3.205812 5.150112 28 1 0 3.836449 3.033552 3.440486 29 6 0 -0.818714 -0.306431 0.563067 30 1 0 -1.693673 0.350215 0.671783 31 1 0 -1.151436 -1.168678 -0.030632 32 1 0 -0.545990 -0.671499 1.554575 33 1 0 0.112993 0.669447 -1.165980 34 1 0 2.204977 1.179573 -0.363857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341042 0.000000 3 C 2.599411 1.519490 0.000000 4 H 3.391563 2.100716 1.101153 0.000000 5 C 3.354747 2.566407 1.544819 2.149109 0.000000 6 H 3.607471 2.793465 2.192516 2.512105 1.096888 7 H 4.374644 3.510312 2.193329 2.479055 1.096499 8 H 3.245369 2.894610 2.199759 3.078250 1.095570 9 Si 3.602744 2.943648 1.930892 2.356751 2.910932 10 C 4.108802 4.005911 3.237870 4.019402 3.628373 11 H 5.136328 4.994745 4.145329 4.778267 4.552976 12 H 3.725997 3.968032 3.611763 4.502767 4.125006 13 H 4.351897 4.263482 3.392328 4.248673 3.288449 14 C 3.915141 3.426006 3.115063 3.247475 4.500971 15 H 4.876552 4.488941 4.076784 4.205356 5.350691 16 H 4.291949 3.571072 3.310005 3.086583 4.782460 17 H 3.326538 3.172610 3.336392 3.663177 4.745253 18 C 5.332291 4.417309 3.051284 2.909783 3.571946 19 C 5.997306 4.900290 3.647315 3.067204 4.325618 20 C 7.339138 6.204098 4.894256 4.248745 5.330412 21 C 8.041133 6.986608 5.552137 5.091888 5.685492 22 C 7.576810 6.672273 5.190900 5.005800 5.143358 23 C 6.283768 5.477972 4.034669 4.047650 4.093934 24 H 6.196415 5.583956 4.205685 4.486565 4.071954 25 H 8.361835 7.529067 6.036819 5.946135 5.800427 26 H 9.100930 8.020114 6.583919 6.073978 6.640786 27 H 7.975730 6.778694 5.578461 4.782735 6.095195 28 H 5.664174 4.519505 3.514828 2.760321 4.482500 29 C 1.502896 2.564729 3.270626 4.289577 3.647957 30 H 2.161511 3.265480 3.973558 4.947517 4.558953 31 H 2.148391 3.284941 4.075060 5.084563 4.156279 32 H 2.172087 2.764671 2.923890 4.018814 3.039693 33 H 1.090948 2.074336 3.532553 4.157905 4.313268 34 H 2.059304 1.091323 2.202637 2.261634 3.269820 6 7 8 9 10 6 H 0.000000 7 H 1.772315 0.000000 8 H 1.764322 1.770759 0.000000 9 Si 3.882346 3.028695 3.214026 0.000000 10 C 4.699073 3.724745 3.335636 1.896900 0.000000 11 H 5.644618 4.463367 4.321884 2.491962 1.096877 12 H 5.113899 4.460745 3.685136 2.514999 1.094438 13 H 4.339599 3.291855 2.783630 2.531497 1.096300 14 C 5.303538 4.784504 4.837776 1.893064 3.091613 15 H 6.232848 5.501467 5.618309 2.504657 3.265968 16 H 5.438050 5.040694 5.321586 2.517016 4.056458 17 H 5.477109 5.241256 4.936335 2.499598 3.337165 18 C 4.462198 3.080867 4.127020 1.900591 3.071987 19 C 4.999305 3.839873 5.104511 2.885164 4.382951 20 C 5.919027 4.642844 6.130297 4.199749 5.501716 21 C 6.338419 4.814638 6.346488 4.733029 5.632967 22 C 5.931872 4.235410 5.600993 4.214806 4.696664 23 C 5.014648 3.338566 4.457668 2.905939 3.320502 24 H 5.067519 3.375850 4.163086 3.035222 2.801429 25 H 6.583288 4.833455 6.131680 5.061423 5.226193 26 H 7.226395 5.718417 7.311967 5.820089 6.674234 27 H 6.563932 5.461106 6.977275 5.039405 6.477182 28 H 5.041811 4.226966 5.332960 2.999270 4.746613 29 C 4.109831 4.576965 3.093082 3.794623 3.552370 30 H 5.122456 5.408911 4.024468 4.055824 3.594567 31 H 4.421849 5.124126 3.462549 4.810871 4.453452 32 H 3.697741 3.825359 2.328791 3.246244 2.732375 33 H 4.389001 5.360118 4.240857 4.566510 5.116730 34 H 3.233083 4.141783 3.795261 3.659722 4.971606 11 12 13 14 15 11 H 0.000000 12 H 1.765254 0.000000 13 H 1.768308 1.768568 0.000000 14 C 3.388206 3.211956 4.054462 0.000000 15 H 3.203360 3.401254 4.318489 1.096258 0.000000 16 H 4.359531 4.258886 4.938931 1.096435 1.768846 17 H 3.785873 3.094590 4.290735 1.095695 1.775742 18 C 3.151818 4.025287 3.416200 3.091211 3.321445 19 C 4.445909 5.246603 4.795497 3.485945 3.723939 20 C 5.415669 6.446833 5.799528 4.815571 4.906571 21 C 5.402240 6.673747 5.752535 5.645802 5.626584 22 C 4.406275 5.778082 4.674514 5.422563 5.378280 23 C 3.143972 4.401468 3.355066 4.281267 4.322799 24 H 2.566959 3.884686 2.614038 4.565333 4.578920 25 H 4.839605 6.308967 5.053945 6.349005 6.242885 26 H 6.389813 7.724798 6.750805 6.685786 6.620526 27 H 6.410697 7.374421 6.823228 5.406460 5.506354 28 H 4.930919 5.451137 5.282060 3.122347 3.508169 29 C 4.574273 2.942908 3.638812 4.356179 5.115182 30 H 4.471321 2.722322 3.894138 4.250636 4.852122 31 H 5.471526 3.836888 4.349887 5.449133 6.211723 32 H 3.785410 2.309704 2.619879 4.221782 4.906002 33 H 6.110135 4.630695 5.408651 4.564509 5.520977 34 H 5.900532 4.957904 5.289614 3.808687 4.903924 16 17 18 19 20 16 H 0.000000 17 H 1.765791 0.000000 18 C 3.296969 4.047179 0.000000 19 C 3.236058 4.518530 1.408457 0.000000 20 C 4.516029 5.874067 2.448548 1.395264 0.000000 21 C 5.563038 6.700165 2.832702 2.417218 1.396391 22 C 5.608282 6.407197 2.447620 2.781825 2.412290 23 C 4.634072 5.188703 1.406970 2.402100 2.783644 24 H 5.130081 5.331350 2.164367 3.396386 3.871081 25 H 6.620355 7.298370 3.427144 3.869161 3.399746 26 H 6.550747 7.752006 3.919790 3.403748 2.158458 27 H 4.910504 6.449311 3.428527 2.155149 1.087326 28 H 2.562753 4.091355 2.166735 1.088811 2.140354 29 C 5.033918 3.754421 5.585947 6.533998 7.852857 30 H 5.031855 3.485797 5.924812 6.889587 8.236825 31 H 6.092919 4.823485 6.533014 7.494143 8.782366 32 H 4.987158 3.861681 4.903453 5.991066 7.244390 33 H 4.815219 3.823958 6.290049 6.835581 8.183616 34 H 3.643502 3.566990 4.922058 5.113866 6.368110 21 22 23 24 25 21 C 0.000000 22 C 1.395100 0.000000 23 C 2.418476 1.396907 0.000000 24 H 3.394017 2.141937 1.087660 0.000000 25 H 2.156108 1.087356 2.155793 2.459032 0.000000 26 H 1.087088 2.157528 3.405107 4.289846 2.487145 27 H 2.157219 3.399494 3.870949 4.958401 4.300938 28 H 3.393679 3.870397 3.397273 4.310477 4.957751 29 C 8.341953 7.641597 6.278495 5.935749 8.285306 30 H 8.737285 8.019067 6.627483 6.252849 8.659881 31 H 9.225156 8.483014 7.141485 6.732357 9.068707 32 H 7.587488 6.779056 5.420658 4.980900 7.349165 33 H 8.976620 8.588514 7.312521 7.265125 9.405148 34 H 7.307156 7.189112 6.101491 6.359516 8.113208 26 27 28 29 30 26 H 0.000000 27 H 2.488021 0.000000 28 H 4.289178 2.457645 0.000000 29 C 9.411838 8.631014 6.411362 0.000000 30 H 9.819728 9.017427 6.741533 1.099344 0.000000 31 H 10.278564 9.564077 7.388260 1.098477 1.759103 32 H 8.642883 8.102826 6.040681 1.091211 1.772118 33 H 10.029206 8.738595 6.377510 2.193176 2.596791 34 H 8.297842 6.781753 4.535633 3.494295 4.118234 31 32 33 34 31 H 0.000000 32 H 1.768229 0.000000 33 H 2.503298 3.103839 0.000000 34 H 4.109845 3.830753 2.297830 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2002048 0.3296294 0.3266176 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0531762975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000278 -0.000451 0.000072 Rot= 1.000000 -0.000002 -0.000014 -0.000063 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) = -796.933354297 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 0.001449705 -0.004246683 -0.001237492 2 6 -0.001888251 0.005973719 0.001677146 3 6 -0.001601169 0.001999639 0.000974605 4 1 0.002038818 -0.003716218 -0.001418754 5 6 0.000003697 -0.000003201 -0.000002350 6 1 0.000002281 0.000003583 -0.000001855 7 1 0.000002831 0.000003236 -0.000001432 8 1 0.000003717 0.000000506 -0.000001202 9 14 -0.000007516 -0.000004365 -0.000001414 10 6 0.000000236 -0.000001240 0.000000465 11 1 0.000002082 -0.000004675 0.000001481 12 1 0.000001666 -0.000005128 0.000001594 13 1 0.000004170 -0.000002580 0.000000414 14 6 0.000001093 -0.000001474 0.000002162 15 1 -0.000005821 -0.000001589 0.000002400 16 1 -0.000005375 0.000000000 0.000002191 17 1 -0.000006433 -0.000000211 0.000002902 18 6 0.000003640 0.000001486 0.000002049 19 6 -0.000001535 0.000001207 -0.000000983 20 6 -0.000000176 0.000002459 -0.000003525 21 6 0.000001135 0.000003066 -0.000001363 22 6 0.000003340 0.000000355 -0.000000686 23 6 0.000000743 0.000001035 -0.000002015 24 1 0.000004962 -0.000001513 0.000000099 25 1 0.000005110 -0.000000015 -0.000002030 26 1 0.000002106 0.000003772 -0.000002644 27 1 -0.000001863 0.000005326 -0.000001729 28 1 -0.000004798 0.000003443 0.000000076 29 6 -0.000004206 -0.000004295 0.000002428 30 1 0.000000038 -0.000003425 0.000002876 31 1 -0.000000039 -0.000003337 0.000002258 32 1 0.000001176 -0.000002563 0.000001947 33 1 -0.000002764 -0.000000945 0.000002431 34 1 -0.000002598 0.000000628 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973719 RMS 0.000945701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003498130 RMS 0.000422060 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.05D-07 DEPred=-1.03D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.26D-02 DXMaxT set to 7.72D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00066 0.00109 0.00169 0.00216 0.00236 Eigenvalues --- 0.00269 0.01108 0.01305 0.01903 0.01994 Eigenvalues --- 0.02089 0.02137 0.02153 0.02258 0.02359 Eigenvalues --- 0.02374 0.02491 0.02602 0.02762 0.03015 Eigenvalues --- 0.03318 0.03572 0.03859 0.04536 0.04692 Eigenvalues --- 0.05017 0.05100 0.05330 0.05421 0.05666 Eigenvalues --- 0.06838 0.07160 0.08455 0.09069 0.11338 Eigenvalues --- 0.12012 0.12686 0.13234 0.13495 0.14165 Eigenvalues --- 0.14458 0.14767 0.15056 0.15200 0.15420 Eigenvalues --- 0.15796 0.15916 0.15950 0.15990 0.16051 Eigenvalues --- 0.16102 0.16326 0.16406 0.16612 0.17278 Eigenvalues --- 0.17668 0.18677 0.19748 0.19933 0.20167 Eigenvalues --- 0.21232 0.21997 0.22007 0.23184 0.28139 Eigenvalues --- 0.28464 0.32432 0.33502 0.33723 0.33795 Eigenvalues --- 0.33884 0.33986 0.34051 0.34087 0.34161 Eigenvalues --- 0.34230 0.34248 0.34380 0.34566 0.34675 Eigenvalues --- 0.34772 0.35016 0.35113 0.35129 0.35141 Eigenvalues --- 0.35159 0.35181 0.36618 0.40926 0.41413 Eigenvalues --- 0.41745 0.45490 0.45719 0.46657 0.60768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.91759658D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00229 -0.06576 0.07230 -0.02059 0.01175 Iteration 1 RMS(Cart)= 0.00050560 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.84006 0.00000 0.00000 0.00001 0.00001 2.84008 R3 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R4 2.87142 -0.00001 0.00000 -0.00001 -0.00001 2.87141 R5 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R6 2.08088 0.00000 0.00000 0.00000 -0.00001 2.08087 R7 2.91928 0.00000 0.00000 0.00001 0.00001 2.91930 R8 3.64886 0.00000 0.00001 0.00000 0.00001 3.64887 R9 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07208 0.00000 0.00000 0.00000 0.00000 2.07209 R11 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R12 3.58462 0.00000 0.00000 -0.00001 -0.00001 3.58461 R13 3.57737 0.00000 0.00000 0.00000 0.00000 3.57737 R14 3.59160 0.00000 -0.00001 0.00002 0.00001 3.59161 R15 2.07280 0.00000 0.00000 0.00000 0.00000 2.07279 R16 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R17 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R18 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R19 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R20 2.07056 0.00000 0.00000 0.00000 0.00000 2.07057 R21 2.66160 0.00000 0.00000 -0.00001 -0.00001 2.66159 R22 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R23 2.63667 0.00000 0.00000 0.00000 0.00000 2.63667 R24 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R25 2.63880 0.00000 0.00000 0.00000 0.00000 2.63880 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R32 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 R33 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R34 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 A1 2.24638 0.00000 0.00001 -0.00001 0.00000 2.24639 A2 2.03664 0.00000 -0.00001 0.00000 0.00000 2.03664 A3 1.99884 0.00000 0.00000 0.00000 0.00000 1.99884 A4 2.27860 0.00002 0.00000 -0.00001 -0.00001 2.27859 A5 2.01254 0.00008 0.00000 0.00001 0.00001 2.01255 A6 1.99061 -0.00002 0.00000 0.00001 0.00000 1.99061 A7 1.84050 0.00004 0.00001 0.00001 0.00002 1.84052 A8 1.98540 -0.00037 -0.00002 0.00001 -0.00001 1.98539 A9 2.03514 0.00043 0.00000 -0.00001 -0.00002 2.03512 A10 1.87519 -0.00122 -0.00001 -0.00002 -0.00003 1.87515 A11 1.71555 0.00122 0.00004 0.00001 0.00005 1.71560 A12 1.97727 -0.00005 -0.00001 0.00001 0.00000 1.97727 A13 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 A14 1.93980 0.00000 0.00001 -0.00002 -0.00001 1.93979 A15 1.94974 0.00000 0.00000 0.00000 0.00000 1.94974 A16 1.88159 0.00000 -0.00001 0.00001 0.00000 1.88159 A17 1.87042 0.00000 0.00000 0.00001 0.00000 1.87042 A18 1.88083 0.00000 0.00000 0.00000 0.00001 1.88084 A19 2.01639 0.00000 -0.00005 0.00004 -0.00001 2.01639 A20 1.90407 0.00000 0.00002 0.00000 0.00002 1.90409 A21 1.84250 0.00000 0.00002 0.00000 0.00002 1.84252 A22 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A23 1.88473 0.00000 0.00000 -0.00002 -0.00002 1.88472 A24 1.90489 0.00000 0.00000 -0.00003 -0.00002 1.90487 A25 1.91609 0.00000 0.00001 -0.00002 -0.00001 1.91608 A26 1.94797 0.00000 -0.00001 0.00002 0.00001 1.94798 A27 1.96785 0.00000 0.00001 -0.00002 -0.00001 1.96784 A28 1.87327 0.00000 0.00000 0.00002 0.00002 1.87329 A29 1.87566 0.00000 0.00000 0.00000 0.00000 1.87566 A30 1.87910 0.00000 0.00000 0.00000 0.00000 1.87910 A31 1.93742 0.00000 0.00000 0.00000 -0.00001 1.93741 A32 1.95332 0.00000 0.00002 0.00001 0.00002 1.95334 A33 1.93141 0.00000 -0.00001 0.00002 0.00001 1.93141 A34 1.87709 0.00000 0.00000 0.00000 0.00000 1.87710 A35 1.88871 0.00000 0.00000 -0.00002 -0.00002 1.88869 A36 1.87308 0.00000 0.00000 0.00000 -0.00001 1.87308 A37 2.10549 0.00000 0.00000 0.00000 0.00000 2.10549 A38 2.13340 0.00000 0.00000 0.00000 -0.00001 2.13340 A39 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A40 2.12394 0.00000 0.00000 0.00000 0.00000 2.12394 A41 2.09136 0.00000 0.00000 0.00000 -0.00001 2.09136 A42 2.06787 0.00000 0.00000 0.00000 0.00001 2.06787 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A47 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 A55 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94402 A56 1.92662 0.00000 0.00000 0.00001 0.00001 1.92664 A57 1.96790 0.00000 0.00000 0.00000 0.00000 1.96790 A58 1.85587 0.00000 0.00001 0.00000 0.00001 1.85588 A59 1.88482 0.00000 -0.00001 0.00000 0.00000 1.88482 A60 1.87988 0.00000 0.00000 0.00000 0.00000 1.87988 D1 -0.09235 0.00090 0.00005 0.00005 0.00010 -0.09225 D2 3.11095 -0.00090 0.00001 -0.00002 -0.00001 3.11094 D3 3.10790 0.00090 0.00002 0.00003 0.00006 3.10796 D4 0.02802 -0.00090 -0.00002 -0.00003 -0.00005 0.02797 D5 2.05629 0.00000 -0.00012 0.00000 -0.00012 2.05617 D6 -2.16937 0.00000 -0.00011 0.00000 -0.00011 -2.16948 D7 -0.06599 0.00000 -0.00011 0.00000 -0.00011 -0.06609 D8 -1.14291 0.00000 -0.00009 0.00001 -0.00008 -1.14299 D9 0.91462 0.00000 -0.00008 0.00001 -0.00007 0.91455 D10 3.01800 0.00000 -0.00008 0.00002 -0.00007 3.01793 D11 -2.96706 -0.00350 0.00000 0.00000 0.00000 -2.96706 D12 1.26575 -0.00184 0.00002 0.00001 0.00003 1.26579 D13 -1.08545 -0.00181 0.00005 0.00001 0.00006 -1.08538 D14 0.11344 -0.00172 0.00004 0.00006 0.00011 0.11355 D15 -1.93693 -0.00006 0.00006 0.00008 0.00014 -1.93679 D16 1.99505 -0.00003 0.00010 0.00007 0.00017 1.99522 D17 0.93707 -0.00038 0.00010 0.00001 0.00011 0.93718 D18 3.03170 -0.00038 0.00010 0.00001 0.00010 3.03180 D19 -1.15007 -0.00038 0.00011 0.00000 0.00011 -1.14997 D20 -1.09312 0.00057 0.00011 0.00001 0.00012 -1.09300 D21 1.00151 0.00057 0.00010 0.00000 0.00011 1.00162 D22 3.10293 0.00057 0.00011 0.00000 0.00011 3.10304 D23 -2.96843 -0.00019 0.00007 0.00001 0.00008 -2.96836 D24 -0.87380 -0.00019 0.00006 0.00000 0.00007 -0.87374 D25 1.22761 -0.00019 0.00007 0.00000 0.00007 1.22768 D26 1.46614 -0.00037 0.00011 -0.00007 0.00004 1.46618 D27 -0.69104 -0.00037 0.00013 -0.00010 0.00003 -0.69102 D28 -2.73609 -0.00037 0.00010 -0.00007 0.00003 -2.73605 D29 -2.86276 0.00056 0.00015 -0.00006 0.00009 -2.86267 D30 1.26324 0.00056 0.00016 -0.00009 0.00007 1.26331 D31 -0.78180 0.00056 0.00014 -0.00006 0.00008 -0.78172 D32 -0.88862 -0.00020 0.00015 -0.00008 0.00008 -0.88855 D33 -3.04580 -0.00020 0.00017 -0.00011 0.00006 -3.04575 D34 1.19234 -0.00019 0.00014 -0.00008 0.00006 1.19240 D35 2.87579 0.00000 -0.00021 0.00005 -0.00016 2.87563 D36 -1.33253 0.00000 -0.00021 0.00007 -0.00014 -1.33267 D37 0.78516 0.00000 -0.00021 0.00007 -0.00014 0.78501 D38 -1.25228 0.00000 -0.00021 0.00008 -0.00013 -1.25241 D39 0.82259 0.00000 -0.00021 0.00010 -0.00011 0.82248 D40 2.94027 0.00000 -0.00022 0.00011 -0.00011 2.94016 D41 0.81823 0.00000 -0.00021 0.00004 -0.00017 0.81806 D42 2.89309 0.00000 -0.00021 0.00006 -0.00015 2.89295 D43 -1.27241 0.00000 -0.00022 0.00006 -0.00015 -1.27256 D44 -3.09407 0.00000 -0.00012 0.00018 0.00006 -3.09401 D45 -0.99661 0.00000 -0.00011 0.00019 0.00007 -0.99654 D46 1.09165 0.00000 -0.00011 0.00020 0.00009 1.09174 D47 0.96895 0.00000 -0.00008 0.00013 0.00005 0.96900 D48 3.06641 0.00000 -0.00007 0.00013 0.00006 3.06648 D49 -1.12851 0.00000 -0.00007 0.00014 0.00008 -1.12843 D50 -1.08896 0.00000 -0.00008 0.00016 0.00008 -1.08888 D51 1.00850 0.00000 -0.00007 0.00017 0.00010 1.00859 D52 3.09676 0.00000 -0.00007 0.00018 0.00011 3.09687 D53 1.24026 0.00000 0.00067 0.00007 0.00075 1.24100 D54 -1.88260 0.00000 0.00073 0.00004 0.00077 -1.88183 D55 -2.87672 0.00000 0.00063 0.00011 0.00074 -2.87598 D56 0.28361 0.00000 0.00069 0.00008 0.00077 0.28437 D57 -0.80423 0.00000 0.00063 0.00008 0.00072 -0.80351 D58 2.35610 0.00000 0.00069 0.00005 0.00074 2.35684 D59 -3.12309 0.00000 0.00007 -0.00004 0.00003 -3.12306 D60 0.02386 0.00000 0.00009 -0.00003 0.00006 0.02392 D61 0.00070 0.00000 0.00001 -0.00001 0.00000 0.00070 D62 -3.13553 0.00000 0.00004 0.00000 0.00003 -3.13550 D63 3.12183 0.00000 -0.00007 0.00003 -0.00004 3.12180 D64 -0.02179 0.00000 -0.00007 0.00003 -0.00004 -0.02183 D65 -0.00165 0.00000 -0.00001 0.00000 -0.00001 -0.00166 D66 3.13791 0.00000 -0.00001 0.00000 -0.00001 3.13790 D67 0.00036 0.00000 -0.00001 0.00000 0.00000 0.00035 D68 -3.13859 0.00000 0.00001 0.00001 0.00002 -3.13857 D69 3.13665 0.00000 -0.00003 0.00000 -0.00003 3.13662 D70 -0.00229 0.00000 -0.00001 0.00001 -0.00001 -0.00230 D71 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00048 D72 -3.14076 0.00000 0.00001 0.00000 0.00001 -3.14076 D73 3.13845 0.00000 -0.00002 0.00000 -0.00002 3.13843 D74 -0.00182 0.00000 -0.00001 -0.00001 -0.00001 -0.00184 D75 -0.00044 0.00000 0.00000 -0.00002 -0.00001 -0.00046 D76 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D77 3.13983 0.00000 -0.00001 -0.00001 -0.00002 3.13981 D78 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D79 0.00156 0.00000 0.00000 0.00001 0.00001 0.00157 D80 -3.13803 0.00000 0.00001 0.00001 0.00002 -3.13801 D81 3.14137 0.00000 0.00000 0.00000 0.00001 3.14137 D82 0.00178 0.00000 0.00000 0.00000 0.00001 0.00179 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-6.611088D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313806 0.399423 -0.128169 2 6 0 1.538319 0.679930 0.341165 3 6 0 2.135851 0.480810 1.723967 4 1 0 3.098335 1.015489 1.707469 5 6 0 2.432461 -0.995970 2.066936 6 1 0 3.056826 -1.462084 1.294881 7 1 0 2.962198 -1.081191 3.023194 8 1 0 1.513255 -1.587554 2.140150 9 14 0 1.304144 1.448877 3.172925 10 6 0 -0.221059 0.621698 3.939570 11 1 0 -0.453187 1.091461 4.903196 12 1 0 -1.103375 0.732981 3.301663 13 1 0 -0.075573 -0.449444 4.122221 14 6 0 0.840857 3.183670 2.573297 15 1 0 0.408941 3.778297 3.386717 16 1 0 1.710739 3.730159 2.190127 17 1 0 0.106627 3.129002 1.761837 18 6 0 2.635307 1.590650 4.522061 19 6 0 3.747022 2.437568 4.347244 20 6 0 4.748104 2.541991 5.313522 21 6 0 4.662440 1.794857 6.490110 22 6 0 3.572107 0.947790 6.690005 23 6 0 2.574246 0.850835 5.717265 24 1 0 1.733148 0.185671 5.899246 25 1 0 3.496644 0.363252 7.603768 26 1 0 5.439828 1.873829 7.245882 27 1 0 5.592881 3.206916 5.150723 28 1 0 3.835767 3.034618 3.441065 29 6 0 -0.818829 -0.306189 0.563184 30 1 0 -1.693613 0.350698 0.671846 31 1 0 -1.151784 -1.168420 -0.030405 32 1 0 -0.546179 -0.671212 1.554729 33 1 0 0.113127 0.669209 -1.166007 34 1 0 2.205205 1.179027 -0.363922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341041 0.000000 3 C 2.599400 1.519485 0.000000 4 H 3.391564 2.100723 1.101149 0.000000 5 C 3.354744 2.566401 1.544825 2.149086 0.000000 6 H 3.607553 2.793504 2.192521 2.512034 1.096887 7 H 4.374618 3.510307 2.193328 2.479058 1.096500 8 H 3.245308 2.894557 2.199764 3.078233 1.095569 9 Si 3.602685 2.943634 1.930899 2.356800 2.910943 10 C 4.108769 4.005910 3.237865 4.019418 3.628330 11 H 5.136324 4.994755 4.145300 4.778258 4.552879 12 H 3.726044 3.968111 3.611828 4.502847 4.125041 13 H 4.351781 4.263392 3.392255 4.248617 3.288332 14 C 3.915064 3.426015 3.115096 3.247596 4.501000 15 H 4.876501 4.488959 4.076809 4.205452 5.350709 16 H 4.291820 3.571034 3.310029 3.086716 4.782505 17 H 3.326506 3.172696 3.336481 3.663361 4.745312 18 C 5.332263 4.417317 3.051317 2.909835 3.572030 19 C 5.997526 4.900645 3.647787 3.067819 4.326322 20 C 7.339318 6.204379 4.894613 4.249184 5.331012 21 C 8.041111 6.986610 5.552161 5.091905 5.685595 22 C 7.576590 6.672017 5.190610 5.005468 5.142933 23 C 6.283507 5.477664 4.034295 4.047251 4.093372 24 H 6.195962 5.583414 4.205025 4.485903 4.070862 25 H 8.361496 7.528660 6.036360 5.945621 5.799697 26 H 9.100912 8.020117 6.583943 6.073990 6.640895 27 H 7.976048 6.779157 5.579011 4.783420 6.096085 28 H 5.664618 4.520200 3.515690 2.761530 4.483653 29 C 1.502903 2.564735 3.270614 4.289568 3.648007 30 H 2.161511 3.265445 3.973498 4.947447 4.558978 31 H 2.148405 3.284983 4.075086 5.084602 4.156367 32 H 2.172090 2.764679 2.923881 4.018802 3.039756 33 H 1.090947 2.074332 3.532542 4.157913 4.313241 34 H 2.059309 1.091322 2.202634 2.261656 3.269760 6 7 8 9 10 6 H 0.000000 7 H 1.772315 0.000000 8 H 1.764323 1.770764 0.000000 9 Si 3.882349 3.028664 3.214073 0.000000 10 C 4.699049 3.724607 3.335648 1.896896 0.000000 11 H 5.644530 4.463147 4.321855 2.491946 1.096875 12 H 5.113977 4.460678 3.685206 2.515001 1.094437 13 H 4.339495 3.291659 2.783572 2.531483 1.096300 14 C 5.303574 4.784509 4.837800 1.893065 3.091612 15 H 6.232870 5.501444 5.618344 2.504654 3.265985 16 H 5.438088 5.040757 5.321613 2.517033 4.056467 17 H 5.477206 5.241281 4.936357 2.499607 3.337135 18 C 4.462237 3.080941 4.127164 1.900596 3.071968 19 C 5.000057 3.840666 5.105152 2.885166 4.382835 20 C 5.919671 4.643544 6.130878 4.199751 5.501622 21 C 6.338459 4.814767 6.346670 4.733029 5.632949 22 C 5.931304 4.234885 5.600715 4.214807 4.696736 23 C 5.013976 3.337851 4.457262 2.905939 3.320607 24 H 5.066300 3.374489 4.162148 3.035220 2.801674 25 H 6.582351 4.832567 6.131117 5.061424 5.226324 26 H 7.226439 5.718556 7.312157 5.820090 6.674217 27 H 6.564956 5.462118 6.978097 5.039409 6.477047 28 H 5.043132 4.228194 5.333940 2.999264 4.746422 29 C 4.110009 4.576946 3.093110 3.794472 3.552222 30 H 5.122600 5.408856 4.024517 4.055607 3.594423 31 H 4.422106 5.124151 3.462573 4.810733 4.453254 32 H 3.697924 3.825333 2.328877 3.246079 2.732176 33 H 4.389048 5.360084 4.240756 4.566479 5.116723 34 H 3.233010 4.141760 3.795147 3.659784 4.971661 11 12 13 14 15 11 H 0.000000 12 H 1.765265 0.000000 13 H 1.768305 1.768564 0.000000 14 C 3.388261 3.211920 4.054445 0.000000 15 H 3.203445 3.401218 4.318508 1.096259 0.000000 16 H 4.359592 4.258852 4.938925 1.096433 1.768848 17 H 3.785908 3.094525 4.290674 1.095696 1.775729 18 C 3.151706 4.025259 3.416245 3.091189 3.321372 19 C 4.445542 5.246447 4.795592 3.485592 3.723298 20 C 5.415333 6.446696 5.799633 4.815305 4.906053 21 C 5.402101 6.673709 5.752613 5.645770 5.626485 22 C 4.406395 5.778160 4.674542 5.422746 5.378578 23 C 3.144195 4.401581 3.355061 4.281506 4.323197 24 H 2.567612 3.884952 2.613937 4.565755 4.579660 25 H 4.839891 6.309119 5.053948 6.349300 6.243394 26 H 6.389672 7.724759 6.750889 6.685751 6.620421 27 H 6.410254 7.374227 6.823354 5.406052 5.505581 28 H 4.930396 5.450879 5.282163 3.121654 3.507013 29 C 4.574147 2.942806 3.638638 4.355941 5.114957 30 H 4.471209 2.722216 3.894017 4.250269 4.851773 31 H 5.471336 3.836710 4.349650 5.448905 6.211489 32 H 3.785220 2.309546 2.619668 4.221547 4.905768 33 H 6.110174 4.630768 5.408543 4.564482 5.520981 34 H 5.900614 4.958041 5.289551 3.808845 4.904087 16 17 18 19 20 16 H 0.000000 17 H 1.765786 0.000000 18 C 3.297005 4.047170 0.000000 19 C 3.235798 4.518283 1.408453 0.000000 20 C 4.515852 5.873870 2.448544 1.395264 0.000000 21 C 5.563073 6.700145 2.832699 2.417218 1.396391 22 C 5.608491 6.407346 2.447620 2.781828 2.412292 23 C 4.634313 5.188892 1.406971 2.402100 2.783644 24 H 5.130444 5.331690 2.164369 3.396386 3.871081 25 H 6.620652 7.298613 3.427145 3.869164 3.399747 26 H 6.550780 7.751983 3.919786 3.403748 2.158458 27 H 4.910187 6.449000 3.428524 2.155150 1.087326 28 H 2.562101 4.090868 2.166726 1.088809 2.140358 29 C 5.033663 3.754167 5.585854 6.534087 7.852934 30 H 5.031456 3.485387 5.924626 6.889419 8.236664 31 H 6.092690 4.823232 6.532953 7.494348 8.782561 32 H 4.986930 3.861434 4.903359 5.991178 7.244489 33 H 4.815124 3.823989 6.290037 6.835804 8.183802 34 H 3.643616 3.567251 4.922119 5.114314 6.368467 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418475 1.396907 0.000000 24 H 3.394017 2.141937 1.087661 0.000000 25 H 2.156109 1.087356 2.155794 2.459034 0.000000 26 H 1.087088 2.157529 3.405106 4.289846 2.487144 27 H 2.157218 3.399496 3.870949 4.958401 4.300938 28 H 3.393681 3.870398 3.397268 4.310471 4.957751 29 C 8.341891 7.641381 6.278233 5.935324 8.285003 30 H 8.737116 8.018888 6.627293 6.252651 8.659704 31 H 9.225146 8.482770 7.141176 6.731802 9.068324 32 H 7.587436 6.778827 5.420367 4.980402 7.348837 33 H 8.976606 8.588310 7.312286 7.264714 9.404826 34 H 7.307189 7.188865 6.101208 6.358999 8.112792 26 27 28 29 30 26 H 0.000000 27 H 2.488019 0.000000 28 H 4.289181 2.457655 0.000000 29 C 9.411786 8.631190 6.411587 0.000000 30 H 9.819565 9.017279 6.741369 1.099343 0.000000 31 H 10.278569 9.564421 7.388660 1.098476 1.759106 32 H 8.642842 8.103030 6.040934 1.091211 1.772114 33 H 10.029194 8.738921 6.377956 2.193181 2.596818 34 H 8.297871 6.782330 4.536506 3.494306 4.118219 31 32 33 34 31 H 0.000000 32 H 1.768226 0.000000 33 H 2.503292 3.103839 0.000000 34 H 4.109880 3.830760 2.297835 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2002091 0.3296212 0.3266297 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0547768474 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000045 -0.000057 -0.000018 Rot= 1.000000 -0.000001 -0.000001 -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) = -796.933354304 A.U. after 6 cycles NFock= 6 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 0.001445480 -0.004246017 -0.001235668 2 6 -0.001884375 0.005966362 0.001673295 3 6 -0.001601945 0.001997490 0.000977537 4 1 0.002036944 -0.003711221 -0.001416746 5 6 0.000002148 -0.000000422 -0.000001254 6 1 0.000002208 0.000003349 -0.000002397 7 1 0.000003120 0.000002192 -0.000001995 8 1 0.000003263 0.000000164 -0.000001039 9 14 -0.000002412 -0.000001817 -0.000000196 10 6 0.000000761 -0.000002608 0.000001690 11 1 0.000001763 -0.000004480 0.000001738 12 1 0.000000754 -0.000004636 0.000002370 13 1 0.000003443 -0.000003426 0.000000794 14 6 -0.000002735 -0.000001348 0.000002304 15 1 -0.000004443 -0.000002140 0.000002502 16 1 -0.000005116 0.000000253 0.000001422 17 1 -0.000004918 -0.000001365 0.000002598 18 6 0.000001508 0.000000803 -0.000000241 19 6 -0.000001105 0.000002557 -0.000000558 20 6 -0.000000579 0.000003371 -0.000002102 21 6 0.000001493 0.000002543 -0.000001817 22 6 0.000003381 0.000001010 -0.000001225 23 6 0.000001987 0.000000001 -0.000001368 24 1 0.000003738 -0.000001710 -0.000000124 25 1 0.000004764 0.000000210 -0.000001921 26 1 0.000002168 0.000003615 -0.000002737 27 1 -0.000001656 0.000004906 -0.000002035 28 1 -0.000002945 0.000003033 -0.000000632 29 6 -0.000000512 -0.000003026 0.000001694 30 1 -0.000000984 -0.000003800 0.000002669 31 1 0.000000506 -0.000002791 0.000001277 32 1 0.000001002 -0.000002927 0.000000849 33 1 -0.000003414 -0.000000580 0.000001506 34 1 -0.000003291 0.000002452 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966362 RMS 0.000944722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496620 RMS 0.000421874 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -6.43D-09 DEPred=-6.61D-09 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.97D-03 DXMaxT set to 7.72D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00067 0.00111 0.00174 0.00207 0.00236 Eigenvalues --- 0.00268 0.01123 0.01297 0.01908 0.01995 Eigenvalues --- 0.02095 0.02137 0.02159 0.02260 0.02360 Eigenvalues --- 0.02373 0.02483 0.02575 0.02733 0.03014 Eigenvalues --- 0.03308 0.03572 0.03867 0.04542 0.04664 Eigenvalues --- 0.05019 0.05110 0.05318 0.05420 0.05673 Eigenvalues --- 0.06847 0.07157 0.08476 0.09108 0.11338 Eigenvalues --- 0.12150 0.12729 0.13214 0.13503 0.14202 Eigenvalues --- 0.14570 0.14783 0.15045 0.15279 0.15456 Eigenvalues --- 0.15765 0.15927 0.15981 0.15991 0.16049 Eigenvalues --- 0.16125 0.16355 0.16443 0.16620 0.17302 Eigenvalues --- 0.17727 0.18697 0.19696 0.19924 0.20168 Eigenvalues --- 0.21322 0.22006 0.22008 0.23193 0.28175 Eigenvalues --- 0.28442 0.32430 0.33520 0.33699 0.33795 Eigenvalues --- 0.33869 0.33984 0.34044 0.34082 0.34164 Eigenvalues --- 0.34231 0.34248 0.34372 0.34572 0.34675 Eigenvalues --- 0.34782 0.34972 0.35113 0.35129 0.35140 Eigenvalues --- 0.35159 0.35200 0.36572 0.41089 0.41436 Eigenvalues --- 0.41791 0.45488 0.45725 0.46657 0.60813 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.89835012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12982 -0.07642 -0.04923 -0.00681 0.00264 Iteration 1 RMS(Cart)= 0.00016262 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R2 2.84008 0.00000 0.00000 0.00000 0.00000 2.84008 R3 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R4 2.87141 0.00000 0.00000 0.00000 0.00000 2.87141 R5 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R6 2.08087 0.00000 0.00000 0.00000 0.00000 2.08087 R7 2.91930 0.00000 0.00000 0.00001 0.00001 2.91930 R8 3.64887 0.00000 0.00000 0.00000 0.00000 3.64887 R9 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R11 2.07033 0.00000 0.00000 0.00000 0.00000 2.07032 R12 3.58461 0.00000 0.00000 0.00000 0.00000 3.58461 R13 3.57737 0.00000 0.00000 0.00000 0.00000 3.57737 R14 3.59161 0.00000 0.00000 0.00000 0.00001 3.59161 R15 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R16 2.06819 0.00000 0.00000 0.00000 0.00000 2.06818 R17 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R18 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R19 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R20 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R23 2.63667 0.00000 0.00000 0.00000 0.00000 2.63667 R24 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R25 2.63880 0.00000 0.00000 0.00000 0.00000 2.63880 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R32 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 R33 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R34 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 A1 2.24639 0.00000 0.00000 0.00000 0.00001 2.24639 A2 2.03664 0.00000 0.00000 0.00000 0.00000 2.03664 A3 1.99884 0.00000 0.00000 0.00000 -0.00001 1.99884 A4 2.27859 0.00003 0.00000 0.00000 0.00000 2.27859 A5 2.01255 0.00008 0.00000 0.00000 0.00000 2.01255 A6 1.99061 -0.00002 0.00000 0.00000 0.00000 1.99061 A7 1.84052 0.00004 0.00000 0.00000 0.00001 1.84052 A8 1.98539 -0.00037 0.00000 0.00000 0.00000 1.98539 A9 2.03512 0.00043 0.00000 0.00000 0.00000 2.03512 A10 1.87515 -0.00121 -0.00001 0.00000 -0.00001 1.87515 A11 1.71560 0.00122 0.00001 0.00000 0.00001 1.71561 A12 1.97727 -0.00006 0.00000 0.00000 -0.00001 1.97727 A13 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 A14 1.93979 0.00000 0.00000 0.00000 0.00000 1.93978 A15 1.94974 0.00000 0.00000 0.00000 0.00000 1.94974 A16 1.88159 0.00000 0.00000 0.00000 0.00000 1.88159 A17 1.87042 0.00000 0.00000 0.00000 0.00000 1.87043 A18 1.88084 0.00000 0.00000 0.00000 0.00000 1.88084 A19 2.01639 0.00000 0.00000 0.00000 0.00000 2.01638 A20 1.90409 0.00000 0.00001 0.00000 0.00001 1.90411 A21 1.84252 0.00000 0.00000 0.00000 0.00000 1.84252 A22 1.90800 0.00000 0.00001 0.00000 0.00000 1.90801 A23 1.88472 0.00000 0.00000 0.00000 -0.00001 1.88471 A24 1.90487 0.00000 -0.00001 0.00000 -0.00001 1.90486 A25 1.91608 0.00000 0.00000 0.00000 -0.00001 1.91607 A26 1.94798 0.00000 0.00001 0.00000 0.00001 1.94799 A27 1.96784 0.00000 -0.00001 0.00000 -0.00001 1.96784 A28 1.87329 0.00000 0.00001 0.00000 0.00001 1.87329 A29 1.87566 0.00000 0.00000 0.00000 0.00000 1.87566 A30 1.87910 0.00000 0.00000 0.00000 0.00000 1.87910 A31 1.93741 0.00000 0.00000 0.00000 0.00000 1.93741 A32 1.95334 0.00000 0.00000 0.00000 0.00000 1.95335 A33 1.93141 0.00000 0.00000 0.00000 0.00000 1.93142 A34 1.87710 0.00000 0.00000 0.00000 0.00000 1.87710 A35 1.88869 0.00000 0.00000 0.00000 -0.00001 1.88868 A36 1.87308 0.00000 0.00000 0.00000 0.00000 1.87307 A37 2.10549 0.00000 0.00000 0.00001 0.00001 2.10550 A38 2.13340 0.00000 0.00000 -0.00001 -0.00001 2.13339 A39 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A40 2.12394 0.00000 0.00000 0.00000 0.00000 2.12394 A41 2.09136 0.00000 0.00000 0.00000 0.00000 2.09135 A42 2.06787 0.00000 0.00000 0.00000 0.00000 2.06788 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09379 A44 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A47 2.09793 0.00000 0.00000 0.00000 0.00000 2.09792 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09124 A54 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 A55 1.94402 0.00000 0.00000 0.00000 0.00000 1.94402 A56 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A57 1.96790 0.00000 0.00000 0.00000 0.00000 1.96790 A58 1.85588 0.00000 0.00000 0.00000 0.00000 1.85588 A59 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A60 1.87988 0.00000 0.00000 0.00000 0.00000 1.87988 D1 -0.09225 0.00090 0.00002 0.00001 0.00002 -0.09223 D2 3.11094 -0.00090 0.00001 0.00000 0.00001 3.11095 D3 3.10796 0.00090 0.00000 0.00000 0.00000 3.10796 D4 0.02797 -0.00090 -0.00001 0.00000 -0.00001 0.02796 D5 2.05617 0.00000 -0.00004 -0.00004 -0.00008 2.05609 D6 -2.16948 0.00000 -0.00004 -0.00004 -0.00008 -2.16956 D7 -0.06609 0.00000 -0.00004 -0.00004 -0.00008 -0.06617 D8 -1.14299 0.00000 -0.00002 -0.00004 -0.00006 -1.14305 D9 0.91455 0.00000 -0.00003 -0.00004 -0.00006 0.91449 D10 3.01793 0.00000 -0.00002 -0.00004 -0.00006 3.01787 D11 -2.96706 -0.00350 0.00000 0.00000 0.00000 -2.96706 D12 1.26579 -0.00184 0.00001 -0.00001 0.00000 1.26579 D13 -1.08538 -0.00181 0.00001 0.00000 0.00001 -1.08537 D14 0.11355 -0.00172 0.00001 0.00000 0.00001 0.11356 D15 -1.93679 -0.00006 0.00002 0.00000 0.00002 -1.93677 D16 1.99522 -0.00003 0.00002 0.00000 0.00003 1.99525 D17 0.93718 -0.00038 0.00001 0.00000 0.00001 0.93719 D18 3.03180 -0.00038 0.00001 0.00000 0.00001 3.03181 D19 -1.14997 -0.00038 0.00001 0.00000 0.00001 -1.14996 D20 -1.09300 0.00057 0.00001 0.00000 0.00001 -1.09299 D21 1.00162 0.00057 0.00001 0.00000 0.00001 1.00163 D22 3.10304 0.00057 0.00001 0.00000 0.00001 3.10305 D23 -2.96836 -0.00018 0.00001 0.00000 0.00000 -2.96835 D24 -0.87374 -0.00018 0.00001 -0.00001 0.00000 -0.87374 D25 1.22768 -0.00018 0.00001 0.00000 0.00000 1.22768 D26 1.46618 -0.00037 0.00005 0.00001 0.00006 1.46624 D27 -0.69102 -0.00037 0.00003 0.00001 0.00004 -0.69097 D28 -2.73605 -0.00037 0.00004 0.00000 0.00004 -2.73601 D29 -2.86267 0.00056 0.00006 0.00001 0.00007 -2.86260 D30 1.26331 0.00056 0.00004 0.00001 0.00006 1.26337 D31 -0.78172 0.00056 0.00005 0.00001 0.00006 -0.78167 D32 -0.88855 -0.00019 0.00005 0.00001 0.00006 -0.88848 D33 -3.04575 -0.00019 0.00004 0.00002 0.00005 -3.04569 D34 1.19240 -0.00019 0.00004 0.00001 0.00005 1.19245 D35 2.87563 0.00000 -0.00004 -0.00001 -0.00006 2.87557 D36 -1.33267 0.00000 -0.00004 -0.00001 -0.00005 -1.33271 D37 0.78501 0.00000 -0.00004 -0.00001 -0.00005 0.78497 D38 -1.25241 0.00000 -0.00003 -0.00001 -0.00004 -1.25245 D39 0.82248 0.00000 -0.00002 -0.00001 -0.00003 0.82245 D40 2.94016 0.00000 -0.00002 -0.00001 -0.00003 2.94013 D41 0.81806 0.00000 -0.00004 -0.00001 -0.00005 0.81801 D42 2.89295 0.00000 -0.00003 -0.00001 -0.00004 2.89290 D43 -1.27256 0.00000 -0.00003 -0.00001 -0.00004 -1.27260 D44 -3.09401 0.00000 0.00004 0.00003 0.00007 -3.09394 D45 -0.99654 0.00000 0.00004 0.00003 0.00008 -0.99646 D46 1.09174 0.00000 0.00004 0.00003 0.00008 1.09181 D47 0.96900 0.00000 0.00003 0.00003 0.00006 0.96906 D48 3.06648 0.00000 0.00003 0.00004 0.00007 3.06655 D49 -1.12843 0.00000 0.00003 0.00004 0.00007 -1.12837 D50 -1.08888 0.00000 0.00004 0.00004 0.00008 -1.08881 D51 1.00859 0.00000 0.00004 0.00004 0.00008 1.00868 D52 3.09687 0.00000 0.00004 0.00004 0.00008 3.09695 D53 1.24100 0.00000 0.00021 0.00002 0.00023 1.24124 D54 -1.88183 0.00000 0.00022 0.00001 0.00023 -1.88160 D55 -2.87598 0.00000 0.00021 0.00002 0.00023 -2.87575 D56 0.28437 0.00000 0.00022 0.00001 0.00022 0.28460 D57 -0.80351 0.00000 0.00021 0.00002 0.00022 -0.80329 D58 2.35684 0.00000 0.00022 0.00000 0.00022 2.35706 D59 -3.12306 0.00000 0.00001 -0.00001 0.00000 -3.12306 D60 0.02392 0.00000 0.00002 -0.00001 0.00000 0.02393 D61 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D62 -3.13550 0.00000 0.00001 0.00000 0.00001 -3.13549 D63 3.12180 0.00000 -0.00001 0.00001 0.00000 3.12180 D64 -0.02183 0.00000 -0.00001 0.00000 -0.00001 -0.02184 D65 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D66 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D67 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D68 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13856 D69 3.13662 0.00000 -0.00001 0.00000 0.00000 3.13662 D70 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D71 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D72 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D73 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D74 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D75 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D76 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D77 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D79 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D80 -3.13801 0.00000 0.00000 0.00001 0.00001 -3.13800 D81 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D82 0.00179 0.00000 0.00000 0.00000 0.00001 0.00180 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.003340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.341 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5195 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0913 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5448 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9309 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8969 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8931 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9006 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0964 -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) 1.407 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3953 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0993 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0985 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.7084 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.691 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.5252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.5537 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.3108 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.0537 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.4538 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.7544 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 116.6038 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 107.4383 -DE/DX = -0.0012 ! ! A11 A(4,3,9) 98.2966 -DE/DX = 0.0012 ! ! A12 A(5,3,9) 113.2894 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 111.0542 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.1415 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.7117 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.807 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1673 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.764 -DE/DX = 0.0 ! ! A19 A(3,9,10) 115.5304 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0966 -DE/DX = 0.0 ! ! A21 A(3,9,18) 105.5685 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3206 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.9863 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.141 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.7832 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.6111 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.7491 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3315 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.4674 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6644 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0056 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9184 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6619 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5498 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.2138 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3194 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6357 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2347 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1213 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.693 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8258 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4805 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.965 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9678 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.067 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5735 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2023 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2241 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0431 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0695 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8873 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.604 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8189 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.577 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3842 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.3881 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.7522 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3342 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9922 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7091 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -5.2858 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 178.2438 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 178.0729 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 1.6025 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 117.8098 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -124.3018 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -3.7868 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -65.4885 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 52.3999 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 172.9149 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -170.0002 -DE/DX = -0.0035 ! ! D12 D(1,2,3,5) 72.5244 -DE/DX = -0.0018 ! ! D13 D(1,2,3,9) -62.1879 -DE/DX = -0.0018 ! ! D14 D(34,2,3,4) 6.5057 -DE/DX = -0.0017 ! ! D15 D(34,2,3,5) -110.9697 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 114.3179 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.6963 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 173.7093 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -65.8883 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -62.6242 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 57.3887 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 177.7912 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -170.0744 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -50.0614 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 70.341 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 84.0061 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -39.5923 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -156.7644 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -164.019 -DE/DX = 0.0006 ! ! D30 D(4,3,9,14) 72.3825 -DE/DX = 0.0006 ! ! D31 D(4,3,9,18) -44.7895 -DE/DX = 0.0006 ! ! D32 D(5,3,9,10) -50.9099 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) -174.5084 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 68.3196 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 164.7614 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -76.3562 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 44.978 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -71.7579 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 47.1245 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 168.4588 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 46.8712 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 165.7536 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -72.9121 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.2738 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.0973 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.552 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 55.5196 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.6961 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -64.6545 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.3884 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.7882 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.4375 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.1043 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.8209 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -164.7814 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 16.2934 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.0378 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 135.0371 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.9384 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.3707 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0401 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6509 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.8657 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.2509 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0952 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7882 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.0202 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8266 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7152 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1316 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0278 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.952 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8189 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.1054 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) -0.0262 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9235 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.8981 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0007 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.09 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7948 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9875 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01247771 RMS(Int)= 0.00513674 Iteration 2 RMS(Cart)= 0.00011541 RMS(Int)= 0.00513655 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00513655 Iteration 1 RMS(Cart)= 0.00761966 RMS(Int)= 0.00313221 Iteration 2 RMS(Cart)= 0.00465130 RMS(Int)= 0.00348495 Iteration 3 RMS(Cart)= 0.00283845 RMS(Int)= 0.00398246 Iteration 4 RMS(Cart)= 0.00173182 RMS(Int)= 0.00435638 Iteration 5 RMS(Cart)= 0.00105651 RMS(Int)= 0.00460400 Iteration 6 RMS(Cart)= 0.00064448 RMS(Int)= 0.00476110 Iteration 7 RMS(Cart)= 0.00039312 RMS(Int)= 0.00485893 Iteration 8 RMS(Cart)= 0.00023979 RMS(Int)= 0.00491931 Iteration 9 RMS(Cart)= 0.00014626 RMS(Int)= 0.00495639 Iteration 10 RMS(Cart)= 0.00008921 RMS(Int)= 0.00497909 Iteration 11 RMS(Cart)= 0.00005441 RMS(Int)= 0.00499297 Iteration 12 RMS(Cart)= 0.00003319 RMS(Int)= 0.00500145 Iteration 13 RMS(Cart)= 0.00002024 RMS(Int)= 0.00500663 Iteration 14 RMS(Cart)= 0.00001235 RMS(Int)= 0.00500979 Iteration 15 RMS(Cart)= 0.00000753 RMS(Int)= 0.00501172 Iteration 16 RMS(Cart)= 0.00000459 RMS(Int)= 0.00501289 Iteration 17 RMS(Cart)= 0.00000280 RMS(Int)= 0.00501361 Iteration 18 RMS(Cart)= 0.00000171 RMS(Int)= 0.00501405 Iteration 19 RMS(Cart)= 0.00000104 RMS(Int)= 0.00501432 Iteration 20 RMS(Cart)= 0.00000064 RMS(Int)= 0.00501448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315016 0.426789 -0.114952 2 6 0 1.553959 0.661206 0.341868 3 6 0 2.152001 0.454230 1.723294 4 1 0 3.094032 1.024560 1.722353 5 6 0 2.452617 -1.020692 2.070765 6 1 0 3.086781 -1.484498 1.305328 7 1 0 2.973451 -1.102248 3.032225 8 1 0 1.535697 -1.616780 2.135695 9 14 0 1.308664 1.424659 3.163932 10 6 0 -0.213275 0.591151 3.930212 11 1 0 -0.451889 1.064710 4.890391 12 1 0 -1.094218 0.692639 3.288776 13 1 0 -0.060909 -0.477900 4.119410 14 6 0 0.835255 3.152733 2.552898 15 1 0 0.396517 3.748943 3.361498 16 1 0 1.702558 3.703111 2.169446 17 1 0 0.104098 3.088316 1.739375 18 6 0 2.634255 1.583439 4.516672 19 6 0 3.740457 2.437344 4.340860 20 6 0 4.737517 2.554280 5.309867 21 6 0 4.653257 1.813051 6.490286 22 6 0 3.568353 0.959288 6.691247 23 6 0 2.574481 0.849806 5.715748 24 1 0 1.737558 0.179636 5.898620 25 1 0 3.494011 0.379270 7.607980 26 1 0 5.427519 1.901773 7.248189 27 1 0 5.578053 3.224351 5.146197 28 1 0 3.827962 3.030013 3.431689 29 6 0 -0.833334 -0.244612 0.584595 30 1 0 -1.683540 0.441319 0.708517 31 1 0 -1.202907 -1.090217 -0.011360 32 1 0 -0.561949 -0.626564 1.570107 33 1 0 0.111728 0.711372 -1.148332 34 1 0 2.220809 1.162162 -0.361934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341124 0.000000 3 C 2.598926 1.519485 0.000000 4 H 3.384664 2.099902 1.101227 0.000000 5 C 3.382587 2.573995 1.544830 2.171603 0.000000 6 H 3.654162 2.807463 2.192528 2.543489 1.096893 7 H 4.394309 3.516070 2.193331 2.500723 1.096506 8 H 3.275920 2.899547 2.199770 3.094501 1.095573 9 Si 3.568496 2.933783 1.930903 2.329328 2.912625 10 C 4.082825 4.000530 3.237863 4.000095 3.628024 11 H 5.103779 4.987515 4.145290 4.755170 4.553609 12 H 3.693506 3.962082 3.611856 4.483892 4.122996 13 H 4.346217 4.263236 3.392227 4.237560 3.287762 14 C 3.849525 3.407770 3.115121 3.212631 4.501754 15 H 4.809268 4.471237 4.076833 4.169610 5.351912 16 H 4.228242 3.551803 3.310026 3.051348 4.783998 17 H 3.250652 3.153725 3.336550 3.633053 4.744397 18 C 5.307415 4.409824 3.051334 2.886514 3.577283 19 C 5.969107 4.891562 3.647956 3.044733 4.332421 20 C 7.315285 6.196757 4.894753 4.232180 5.337881 21 C 8.023169 6.981078 5.552197 5.078001 5.692546 22 C 7.562546 6.667927 5.190538 4.991909 5.149179 23 C 6.267471 5.473173 4.034186 4.030841 4.098721 24 H 6.184478 5.580602 4.204820 4.471591 4.074871 25 H 8.351763 7.525933 6.036235 5.934390 5.805613 26 H 9.084554 8.015033 6.583986 6.062140 6.648050 27 H 7.950195 6.770866 5.579217 4.767824 6.103034 28 H 5.629940 4.508806 3.515980 2.735383 4.489086 29 C 1.502948 2.564876 3.270663 4.281295 3.688966 30 H 2.161606 3.265605 3.967532 4.918661 4.593581 31 H 2.148518 3.285203 4.080410 5.093302 4.207485 32 H 2.172106 2.764776 2.925253 4.014422 3.081169 33 H 1.090956 2.074425 3.532007 4.151271 4.340782 34 H 2.057625 1.091322 2.203198 2.264002 3.276677 6 7 8 9 10 6 H 0.000000 7 H 1.772324 0.000000 8 H 1.764333 1.770775 0.000000 9 Si 3.883208 3.028881 3.218566 0.000000 10 C 4.699862 3.718763 3.339783 1.896897 0.000000 11 H 5.645647 4.458861 4.327730 2.491941 1.096877 12 H 5.114171 4.453466 3.685033 2.515011 1.094441 13 H 4.340535 3.283156 2.789502 2.531481 1.096304 14 C 5.303745 4.786073 4.838691 1.893071 3.091619 15 H 6.233319 5.503005 5.620615 2.504664 3.266027 16 H 5.438204 5.044901 5.322614 2.517042 4.056477 17 H 5.476807 5.240750 4.934012 2.499619 3.337113 18 C 4.464275 3.087321 4.137304 1.900607 3.071969 19 C 5.002258 3.850913 5.114649 2.885187 4.382813 20 C 5.922246 4.655081 6.142049 4.199776 5.501606 21 C 6.341251 4.824822 6.359668 4.733052 5.632952 22 C 5.933980 4.241731 5.614345 4.214821 4.696759 23 C 5.016297 3.342303 4.469888 2.905944 3.320636 24 H 5.068341 3.374445 4.174621 3.035218 2.801736 25 H 6.585050 4.837707 6.145332 5.061436 5.226360 26 H 7.229349 5.728957 7.325578 5.820117 6.674223 27 H 6.567493 5.474695 6.988584 5.039439 6.477023 28 H 5.044955 4.238554 5.341045 2.999286 4.746384 29 C 4.174216 4.606304 3.146596 3.745344 3.503730 30 H 5.178892 5.428607 4.078737 3.993658 3.544496 31 H 4.504503 5.167738 3.519527 4.766033 4.397995 32 H 3.757578 3.855271 2.387580 3.201092 2.678526 33 H 4.437706 5.381052 4.269990 4.531783 5.090352 34 H 3.245687 4.149016 3.798691 3.651390 4.967226 11 12 13 14 15 11 H 0.000000 12 H 1.765275 0.000000 13 H 1.768312 1.768571 0.000000 14 C 3.388282 3.211922 4.054450 0.000000 15 H 3.203500 3.401261 4.318550 1.096263 0.000000 16 H 4.359627 4.258849 4.938930 1.096434 1.768851 17 H 3.785896 3.094491 4.290651 1.095701 1.775732 18 C 3.151671 4.025265 3.416261 3.091195 3.321340 19 C 4.445433 5.246423 4.795630 3.485511 3.723087 20 C 5.415230 6.446678 5.799672 4.815254 4.905878 21 C 5.402055 6.673714 5.752640 5.645787 5.626440 22 C 4.406420 5.778190 4.674547 5.422818 5.378657 23 C 3.144251 4.401619 3.355053 4.281588 4.323311 24 H 2.567793 3.885024 2.613891 4.565885 4.579883 25 H 4.839963 6.309165 5.053941 6.349404 6.243538 26 H 6.389626 7.724766 6.750922 6.685772 6.620376 27 H 6.410123 7.374196 6.823404 5.405965 5.505330 28 H 4.930249 5.450834 5.282208 3.121478 3.506651 29 C 4.516603 2.873864 3.625738 4.266187 5.017191 30 H 4.403823 2.658609 3.887427 4.134953 4.722852 31 H 5.406931 3.752504 4.329243 5.360237 6.111612 32 H 3.727843 2.231016 2.602324 4.147426 4.824189 33 H 6.075252 4.598106 5.403080 4.492531 5.444861 34 H 5.894043 4.953538 5.289469 3.791883 4.887067 16 17 18 19 20 16 H 0.000000 17 H 1.765788 0.000000 18 C 3.297050 4.047187 0.000000 19 C 3.235774 4.518251 1.408455 0.000000 20 C 4.515865 5.873856 2.448552 1.395270 0.000000 21 C 5.563148 6.700172 2.832710 2.417226 1.396392 22 C 5.608604 6.407407 2.447628 2.781832 2.412293 23 C 4.634421 5.188956 1.406973 2.402101 2.783648 24 H 5.130579 5.331785 2.164373 3.396390 3.871088 25 H 6.620791 7.298696 3.427154 3.869170 3.399750 26 H 6.550862 7.752015 3.919802 3.403760 2.158463 27 H 4.910165 6.448963 3.428533 2.155158 1.087328 28 H 2.561964 4.090780 2.166726 1.088809 2.140366 29 C 4.952475 3.649753 5.552222 6.497843 7.822811 30 H 4.923338 3.356324 5.869398 6.826256 8.177225 31 H 6.014452 4.715238 6.509633 7.471435 8.768492 32 H 4.922731 3.777909 4.876687 5.964503 7.224121 33 H 4.742245 3.740156 6.262260 6.802784 8.154911 34 H 3.623932 3.550497 4.914184 5.104085 6.359335 21 22 23 24 25 21 C 0.000000 22 C 1.395104 0.000000 23 C 2.418483 1.396913 0.000000 24 H 3.394026 2.141943 1.087663 0.000000 25 H 2.156111 1.087357 2.155801 2.459043 0.000000 26 H 1.087093 2.157536 3.405119 4.289860 2.487150 27 H 2.157218 3.399498 3.870955 4.958410 4.300940 28 H 3.393690 3.870403 3.397270 4.310474 4.957758 29 C 8.319486 7.623347 6.256172 5.918474 8.273033 30 H 8.687088 7.977702 6.585588 6.221701 8.626324 31 H 9.219274 8.478816 7.129664 6.722107 9.070544 32 H 7.573524 6.767599 5.403999 4.967265 7.342917 33 H 8.954757 8.571389 7.293826 7.251593 9.392716 34 H 7.300232 7.183620 6.095971 6.355582 8.108852 26 27 28 29 30 26 H 0.000000 27 H 2.488020 0.000000 28 H 4.289194 2.457666 0.000000 29 C 9.391951 8.599290 6.368421 0.000000 30 H 9.770742 8.953714 6.670356 1.099412 0.000000 31 H 10.276945 9.549728 7.358024 1.098542 1.759213 32 H 8.631734 8.081930 6.008940 1.091224 1.772195 33 H 10.008809 8.707288 6.337434 2.193190 2.596883 34 H 8.291200 6.772238 4.523647 3.493239 4.112107 31 32 33 34 31 H 0.000000 32 H 1.768287 0.000000 33 H 2.503336 3.103840 0.000000 34 H 4.113143 3.830936 2.295617 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2029686 0.3310646 0.3277714 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.0710034951 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.005755 -0.011405 -0.003074 Rot= 1.000000 0.000263 0.000222 -0.000283 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) = -796.932286616 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 0.001316836 -0.004847429 -0.001525825 2 6 -0.002349642 0.007732534 0.002113019 3 6 -0.004449120 0.004369969 0.002314783 4 1 0.004125247 -0.006735001 -0.002423502 5 6 0.001575833 0.001426349 -0.000764619 6 1 0.000076917 -0.000182720 0.000034146 7 1 0.000007138 -0.000006135 -0.000054685 8 1 -0.000267380 0.000429018 -0.000141519 9 14 -0.001120843 -0.000793476 0.000485296 10 6 -0.000238862 0.000426014 0.000564538 11 1 -0.000040821 -0.000087872 0.000114445 12 1 0.000170960 0.000183649 0.000464733 13 1 0.000030616 -0.000030735 -0.000025297 14 6 0.000042849 0.000041451 -0.000049732 15 1 0.000053345 -0.000027458 0.000044270 16 1 -0.000010508 0.000065286 -0.000011421 17 1 0.000078758 -0.000013705 0.000072182 18 6 0.000036870 0.000031552 -0.000018900 19 6 -0.000002146 -0.000017902 0.000038333 20 6 0.000018945 0.000007833 -0.000001125 21 6 0.000001483 0.000011748 -0.000011175 22 6 -0.000005534 -0.000005114 -0.000013881 23 6 0.000008340 -0.000018832 0.000006010 24 1 0.000001755 0.000011413 -0.000005751 25 1 0.000004406 0.000000712 -0.000003698 26 1 0.000000164 0.000007013 -0.000006103 27 1 -0.000001089 0.000002484 -0.000001343 28 1 -0.000010989 0.000030240 0.000005025 29 6 0.000245004 -0.000647892 -0.000314285 30 1 0.000045277 -0.000016599 -0.000049425 31 1 -0.000015353 0.000042575 0.000000692 32 1 0.000042243 -0.000215703 -0.000466740 33 1 0.000007284 -0.000029278 -0.000011603 34 1 0.000622018 -0.001143991 -0.000356843 ------------------------------------------------------------------- Cartesian Forces: Max 0.007732534 RMS 0.001471803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006072354 RMS 0.000859289 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 --- 0.00067 0.00111 0.00174 0.00207 0.00236 Eigenvalues --- 0.00268 0.01125 0.01297 0.01908 0.01995 Eigenvalues --- 0.02095 0.02137 0.02159 0.02260 0.02360 Eigenvalues --- 0.02373 0.02483 0.02573 0.02733 0.03012 Eigenvalues --- 0.03291 0.03567 0.03865 0.04551 0.04669 Eigenvalues --- 0.05020 0.05110 0.05318 0.05421 0.05677 Eigenvalues --- 0.06847 0.07159 0.08478 0.09107 0.11346 Eigenvalues --- 0.12154 0.12724 0.13212 0.13504 0.14199 Eigenvalues --- 0.14563 0.14783 0.15043 0.15269 0.15450 Eigenvalues --- 0.15765 0.15926 0.15971 0.15990 0.16042 Eigenvalues --- 0.16121 0.16355 0.16438 0.16617 0.17307 Eigenvalues --- 0.17735 0.18700 0.19695 0.19924 0.20167 Eigenvalues --- 0.21312 0.22006 0.22008 0.23193 0.28176 Eigenvalues --- 0.28441 0.32430 0.33519 0.33699 0.33795 Eigenvalues --- 0.33869 0.33984 0.34044 0.34082 0.34164 Eigenvalues --- 0.34231 0.34248 0.34372 0.34572 0.34675 Eigenvalues --- 0.34782 0.34971 0.35113 0.35129 0.35140 Eigenvalues --- 0.35159 0.35200 0.36572 0.41089 0.41436 Eigenvalues --- 0.41791 0.45488 0.45725 0.46657 0.60812 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.22978629D-04 EMin= 6.67968927D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06293792 RMS(Int)= 0.00109644 Iteration 2 RMS(Cart)= 0.00167309 RMS(Int)= 0.00008270 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00008270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008270 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000187 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00029 0.00000 -0.00106 -0.00106 2.53330 R2 2.84016 -0.00026 0.00000 -0.00042 -0.00042 2.83974 R3 2.06161 0.00000 0.00000 -0.00016 -0.00016 2.06145 R4 2.87141 0.00072 0.00000 0.00101 0.00101 2.87242 R5 2.06230 0.00009 0.00000 0.00035 0.00035 2.06265 R6 2.08102 0.00004 0.00000 -0.00028 -0.00028 2.08074 R7 2.91931 -0.00153 0.00000 0.00133 0.00133 2.92063 R8 3.64888 0.00157 0.00000 0.00133 0.00133 3.65021 R9 2.07283 0.00010 0.00000 0.00001 0.00001 2.07283 R10 2.07210 -0.00004 0.00000 0.00027 0.00027 2.07236 R11 2.07033 -0.00002 0.00000 0.00072 0.00072 2.07105 R12 3.58462 0.00030 0.00000 0.00170 0.00170 3.58631 R13 3.57739 0.00000 0.00000 -0.00040 -0.00040 3.57698 R14 3.59163 0.00004 0.00000 0.00179 0.00179 3.59342 R15 2.07280 0.00007 0.00000 -0.00013 -0.00013 2.07267 R16 2.06819 -0.00039 0.00000 -0.00039 -0.00039 2.06780 R17 2.07171 0.00003 0.00000 0.00017 0.00017 2.07188 R18 2.07164 0.00000 0.00000 0.00008 0.00008 2.07171 R19 2.07196 0.00003 0.00000 -0.00015 -0.00015 2.07180 R20 2.07057 -0.00011 0.00000 -0.00011 -0.00011 2.07047 R21 2.66159 0.00001 0.00000 -0.00033 -0.00033 2.66126 R22 2.65879 -0.00001 0.00000 0.00007 0.00007 2.65887 R23 2.63668 0.00000 0.00000 0.00012 0.00012 2.63680 R24 2.05755 0.00001 0.00000 -0.00009 -0.00009 2.05746 R25 2.63880 -0.00001 0.00000 -0.00007 -0.00007 2.63873 R26 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R27 2.63636 0.00001 0.00000 0.00006 0.00006 2.63642 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63978 -0.00001 0.00000 -0.00001 -0.00001 2.63978 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05538 -0.00001 0.00000 0.00005 0.00005 2.05543 R32 2.07759 -0.00005 0.00000 0.00018 0.00018 2.07776 R33 2.07594 -0.00003 0.00000 -0.00057 -0.00057 2.07538 R34 2.06211 -0.00034 0.00000 0.00003 0.00003 2.06214 A1 2.24643 0.00076 0.00000 -0.00320 -0.00320 2.24322 A2 2.03666 -0.00036 0.00000 0.00123 0.00123 2.03789 A3 1.99878 -0.00042 0.00000 0.00173 0.00173 2.00051 A4 2.27767 0.00227 0.00000 0.00200 0.00178 2.27946 A5 2.00982 -0.00067 0.00000 0.00228 0.00207 2.01189 A6 1.99143 -0.00136 0.00000 -0.00098 -0.00119 1.99024 A7 1.83938 0.00000 0.00000 -0.00085 -0.00171 1.83767 A8 1.99449 -0.00168 0.00000 -0.01746 -0.01758 1.97691 A9 2.02411 0.00280 0.00000 0.03211 0.03206 2.05617 A10 1.90519 -0.00232 0.00000 -0.02627 -0.02636 1.87883 A11 1.68501 0.00199 0.00000 0.02152 0.02132 1.70634 A12 1.97905 -0.00058 0.00000 -0.00729 -0.00713 1.97193 A13 1.93826 0.00039 0.00000 0.00149 0.00149 1.93975 A14 1.93978 0.00012 0.00000 0.00179 0.00179 1.94157 A15 1.94973 -0.00083 0.00000 -0.00481 -0.00481 1.94492 A16 1.88159 -0.00014 0.00000 -0.00046 -0.00046 1.88113 A17 1.87043 0.00019 0.00000 0.00049 0.00049 1.87092 A18 1.88084 0.00030 0.00000 0.00158 0.00158 1.88243 A19 2.01638 0.00123 0.00000 0.00810 0.00805 2.02443 A20 1.90411 -0.00031 0.00000 0.00487 0.00482 1.90893 A21 1.84252 -0.00050 0.00000 -0.00853 -0.00850 1.83402 A22 1.90801 -0.00028 0.00000 0.00213 0.00208 1.91008 A23 1.88471 -0.00045 0.00000 -0.00628 -0.00626 1.87845 A24 1.90486 0.00030 0.00000 -0.00121 -0.00120 1.90366 A25 1.91607 0.00008 0.00000 -0.00251 -0.00251 1.91356 A26 1.94799 0.00018 0.00000 0.00431 0.00431 1.95230 A27 1.96784 -0.00008 0.00000 -0.00106 -0.00107 1.96677 A28 1.87330 -0.00018 0.00000 -0.00039 -0.00039 1.87291 A29 1.87566 -0.00005 0.00000 -0.00035 -0.00036 1.87531 A30 1.87910 0.00004 0.00000 -0.00009 -0.00009 1.87901 A31 1.93742 -0.00009 0.00000 -0.00005 -0.00005 1.93737 A32 1.95335 0.00009 0.00000 -0.00047 -0.00047 1.95288 A33 1.93142 -0.00002 0.00000 0.00103 0.00103 1.93245 A34 1.87710 -0.00002 0.00000 0.00063 0.00063 1.87773 A35 1.88868 0.00006 0.00000 0.00006 0.00006 1.88874 A36 1.87307 -0.00002 0.00000 -0.00124 -0.00124 1.87184 A37 2.10550 0.00005 0.00000 0.00008 0.00008 2.10558 A38 2.13339 -0.00004 0.00000 -0.00004 -0.00004 2.13334 A39 2.04415 -0.00001 0.00000 -0.00004 -0.00004 2.04411 A40 2.12394 0.00001 0.00000 0.00006 0.00006 2.12400 A41 2.09135 0.00000 0.00000 -0.00032 -0.00032 2.09103 A42 2.06788 -0.00001 0.00000 0.00026 0.00026 2.06814 A43 2.09379 -0.00001 0.00000 0.00000 0.00000 2.09378 A44 2.09384 0.00001 0.00000 0.00002 0.00002 2.09385 A45 2.09556 0.00000 0.00000 -0.00001 -0.00001 2.09554 A46 2.08695 0.00000 0.00000 0.00000 -0.00001 2.08694 A47 2.09793 0.00000 0.00000 0.00007 0.00007 2.09800 A48 2.09831 0.00000 0.00000 -0.00007 -0.00007 2.09824 A49 2.09515 0.00000 0.00000 -0.00009 -0.00009 2.09506 A50 2.09561 0.00000 0.00000 0.00002 0.00002 2.09563 A51 2.09243 0.00000 0.00000 0.00007 0.00007 2.09250 A52 2.12239 0.00000 0.00000 0.00008 0.00008 2.12247 A53 2.09123 -0.00001 0.00000 0.00012 0.00012 2.09136 A54 2.06956 0.00001 0.00000 -0.00020 -0.00020 2.06936 A55 1.94402 0.00001 0.00000 0.00356 0.00356 1.94759 A56 1.92667 -0.00006 0.00000 -0.00196 -0.00196 1.92470 A57 1.96785 -0.00001 0.00000 -0.00240 -0.00240 1.96545 A58 1.85588 -0.00001 0.00000 0.00036 0.00036 1.85624 A59 1.88484 0.00017 0.00000 0.00168 0.00168 1.88652 A60 1.87987 -0.00011 0.00000 -0.00116 -0.00117 1.87870 D1 -0.11459 0.00046 0.00000 0.01005 0.01008 -0.10451 D2 3.13330 -0.00250 0.00000 -0.03097 -0.03100 3.10230 D3 3.08561 0.00096 0.00000 0.01514 0.01516 3.10077 D4 0.05031 -0.00200 0.00000 -0.02589 -0.02591 0.02439 D5 2.05608 0.00020 0.00000 -0.04087 -0.04087 2.01522 D6 -2.16954 0.00017 0.00000 -0.03944 -0.03944 -2.20898 D7 -0.06617 -0.00002 0.00000 -0.04394 -0.04393 -0.11011 D8 -1.14306 -0.00028 0.00000 -0.04587 -0.04587 -1.18893 D9 0.91451 -0.00032 0.00000 -0.04444 -0.04444 0.87006 D10 3.01787 -0.00050 0.00000 -0.04894 -0.04894 2.96893 D11 -2.87980 -0.00607 0.00000 0.00000 0.00001 -2.87979 D12 1.31182 -0.00223 0.00000 0.04319 0.04312 1.35494 D13 -1.04021 -0.00254 0.00000 0.03856 0.03861 -1.00160 D14 0.15640 -0.00311 0.00000 0.04084 0.04083 0.19723 D15 -1.93516 0.00074 0.00000 0.08402 0.08394 -1.85122 D16 1.99599 0.00043 0.00000 0.07940 0.07944 2.07543 D17 0.94693 -0.00158 0.00000 -0.00855 -0.00845 0.93848 D18 3.04155 -0.00141 0.00000 -0.00693 -0.00684 3.03471 D19 -1.14022 -0.00152 0.00000 -0.00697 -0.00687 -1.14708 D20 -1.10735 0.00109 0.00000 0.02169 0.02160 -1.08575 D21 0.98726 0.00125 0.00000 0.02330 0.02322 1.01048 D22 3.08869 0.00115 0.00000 0.02327 0.02319 3.11187 D23 -2.96376 0.00028 0.00000 0.01408 0.01407 -2.94969 D24 -0.86915 0.00045 0.00000 0.01570 0.01569 -0.85346 D25 1.23228 0.00034 0.00000 0.01567 0.01565 1.24793 D26 1.47522 -0.00048 0.00000 0.04184 0.04174 1.51696 D27 -0.68199 -0.00076 0.00000 0.02916 0.02902 -0.65297 D28 -2.72703 -0.00068 0.00000 0.03273 0.03260 -2.69443 D29 -2.87640 0.00149 0.00000 0.06284 0.06304 -2.81336 D30 1.24957 0.00122 0.00000 0.05016 0.05032 1.29990 D31 -0.79546 0.00129 0.00000 0.05372 0.05390 -0.74157 D32 -0.88364 -0.00028 0.00000 0.04198 0.04194 -0.84170 D33 -3.04085 -0.00056 0.00000 0.02930 0.02923 -3.01163 D34 1.19729 -0.00048 0.00000 0.03286 0.03280 1.23010 D35 2.87557 -0.00024 0.00000 -0.04430 -0.04431 2.83126 D36 -1.33271 -0.00031 0.00000 -0.04371 -0.04372 -1.37644 D37 0.78497 -0.00019 0.00000 -0.04143 -0.04144 0.74353 D38 -1.25245 0.00002 0.00000 -0.03014 -0.03013 -1.28259 D39 0.82245 -0.00005 0.00000 -0.02955 -0.02955 0.79290 D40 2.94013 0.00007 0.00000 -0.02727 -0.02727 2.91286 D41 0.81801 -0.00004 0.00000 -0.03402 -0.03401 0.78399 D42 2.89290 -0.00011 0.00000 -0.03343 -0.03342 2.85948 D43 -1.27260 0.00001 0.00000 -0.03115 -0.03114 -1.30374 D44 -3.09394 0.00060 0.00000 0.00938 0.00938 -3.08456 D45 -0.99646 0.00057 0.00000 0.00984 0.00984 -0.98663 D46 1.09181 0.00059 0.00000 0.00866 0.00866 1.10047 D47 0.96907 -0.00054 0.00000 -0.00582 -0.00582 0.96325 D48 3.06654 -0.00057 0.00000 -0.00537 -0.00536 3.06118 D49 -1.12836 -0.00055 0.00000 -0.00655 -0.00654 -1.13491 D50 -1.08880 -0.00001 0.00000 0.00123 0.00123 -1.08758 D51 1.00868 -0.00003 0.00000 0.00169 0.00168 1.01036 D52 3.09695 -0.00001 0.00000 0.00050 0.00050 3.09746 D53 1.24124 -0.00045 0.00000 0.02602 0.02600 1.26724 D54 -1.88159 -0.00044 0.00000 0.02636 0.02634 -1.85525 D55 -2.87575 0.00046 0.00000 0.02721 0.02723 -2.84852 D56 0.28460 0.00047 0.00000 0.02755 0.02757 0.31217 D57 -0.80329 0.00004 0.00000 0.02548 0.02547 -0.77782 D58 2.35706 0.00004 0.00000 0.02582 0.02581 2.38287 D59 -3.12306 0.00001 0.00000 0.00024 0.00024 -3.12282 D60 0.02393 0.00002 0.00000 0.00096 0.00096 0.02489 D61 0.00070 0.00001 0.00000 -0.00008 -0.00008 0.00062 D62 -3.13549 0.00001 0.00000 0.00064 0.00064 -3.13485 D63 3.12180 -0.00001 0.00000 -0.00089 -0.00089 3.12091 D64 -0.02184 -0.00001 0.00000 -0.00087 -0.00087 -0.02270 D65 -0.00166 -0.00001 0.00000 -0.00056 -0.00056 -0.00223 D66 3.13789 0.00000 0.00000 -0.00054 -0.00054 3.13735 D67 0.00035 0.00000 0.00000 0.00034 0.00034 0.00069 D68 -3.13856 0.00000 0.00000 0.00049 0.00049 -3.13808 D69 3.13662 -0.00001 0.00000 -0.00038 -0.00038 3.13624 D70 -0.00230 -0.00001 0.00000 -0.00023 -0.00023 -0.00252 D71 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00044 D72 -3.14075 0.00000 0.00000 -0.00011 -0.00011 -3.14086 D73 3.13843 0.00000 0.00000 -0.00011 -0.00011 3.13832 D74 -0.00184 0.00000 0.00000 -0.00026 -0.00026 -0.00210 D75 -0.00046 0.00000 0.00000 -0.00067 -0.00067 -0.00113 D76 -3.14026 0.00000 0.00000 -0.00014 -0.00014 -3.14039 D77 3.13981 0.00000 0.00000 -0.00052 -0.00052 3.13929 D78 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D79 0.00157 0.00000 0.00000 0.00094 0.00094 0.00252 D80 -3.13800 0.00000 0.00000 0.00092 0.00092 -3.13708 D81 3.14137 0.00000 0.00000 0.00042 0.00042 -3.14139 D82 0.00180 0.00000 0.00000 0.00039 0.00039 0.00219 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.260063 0.001800 NO RMS Displacement 0.063080 0.001200 NO Predicted change in Energy=-2.798911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364995 0.432651 -0.154181 2 6 0 1.596581 0.626656 0.338435 3 6 0 2.141275 0.434432 1.744429 4 1 0 3.106297 0.964479 1.756956 5 6 0 2.414909 -1.045462 2.096156 6 1 0 3.064931 -1.516122 1.348404 7 1 0 2.906024 -1.137625 3.072346 8 1 0 1.486717 -1.627165 2.130709 9 14 0 1.291009 1.406305 3.180957 10 6 0 -0.210977 0.564890 3.979507 11 1 0 -0.414861 1.023138 4.954920 12 1 0 -1.113262 0.679228 3.371101 13 1 0 -0.055892 -0.507611 4.146142 14 6 0 0.796866 3.127714 2.568189 15 1 0 0.363201 3.724085 3.379457 16 1 0 1.655339 3.682478 2.171643 17 1 0 0.057088 3.055101 1.763272 18 6 0 2.630481 1.583866 4.518941 19 6 0 3.710712 2.469500 4.340040 20 6 0 4.717312 2.600890 5.297357 21 6 0 4.669206 1.842183 6.468618 22 6 0 3.610704 0.956464 6.672271 23 6 0 2.606719 0.833350 5.708833 24 1 0 1.790457 0.138764 5.894117 25 1 0 3.564604 0.362509 7.581909 26 1 0 5.450988 1.941922 7.217381 27 1 0 5.536984 3.295880 5.131778 28 1 0 3.769336 3.076372 3.438001 29 6 0 -0.834731 -0.158592 0.530858 30 1 0 -1.642922 0.578939 0.639434 31 1 0 -1.246503 -0.982861 -0.066772 32 1 0 -0.600551 -0.552878 1.521059 33 1 0 0.211353 0.681991 -1.205005 34 1 0 2.320196 1.041174 -0.365800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340565 0.000000 3 C 2.599980 1.520020 0.000000 4 H 3.383788 2.098944 1.101078 0.000000 5 C 3.383930 2.560316 1.545533 2.152425 0.000000 6 H 3.653099 2.787039 2.194228 2.514360 1.096897 7 H 4.396939 3.507363 2.195351 2.487810 1.096647 8 H 3.274420 2.881671 2.197235 3.078855 1.095953 9 Si 3.595643 2.963302 1.931606 2.349097 2.907078 10 C 4.175716 4.065523 3.247412 4.012942 3.610474 11 H 5.201899 5.051240 4.145800 4.756991 4.523188 12 H 3.830620 4.067317 3.646642 4.526754 4.128926 13 H 4.421992 4.303006 3.388689 4.227847 3.255239 14 C 3.855020 3.444799 3.120863 3.266674 4.500698 15 H 4.829093 4.512550 4.081260 4.215746 5.348359 16 H 4.199502 3.564007 3.311864 3.108820 4.789160 17 H 3.263231 3.208978 3.348447 3.697082 4.741809 18 C 5.319379 4.411556 3.042768 2.870296 3.581861 19 C 5.961594 4.886559 3.652647 3.050037 4.366816 20 C 7.305011 6.182836 4.894160 4.219911 5.370720 21 C 8.023371 6.964027 5.539870 5.041112 5.704277 22 C 7.576903 6.654543 5.168691 4.941135 5.135998 23 C 6.289739 5.468479 4.011517 3.985486 4.076538 24 H 6.220950 5.580432 4.174973 4.419201 4.027013 25 H 8.371947 7.510712 6.008927 5.873881 5.779071 26 H 9.082134 7.994140 6.571144 6.022393 6.661020 27 H 7.930253 6.754825 5.585057 4.767924 6.148952 28 H 5.610933 4.508800 3.535338 2.779501 4.541424 29 C 1.502726 2.562209 3.268187 4.277418 3.714412 30 H 2.164013 3.253806 3.944876 4.894137 4.607245 31 H 2.146681 3.292091 4.094657 5.105388 4.253012 32 H 2.170247 2.759944 2.922719 4.012324 3.109079 33 H 1.090874 2.074638 3.533418 4.151350 4.328673 34 H 2.058615 1.091509 2.203001 2.264935 3.228660 6 7 8 9 10 6 H 0.000000 7 H 1.772142 0.000000 8 H 1.764962 1.772220 0.000000 9 Si 3.878870 3.015236 3.216095 0.000000 10 C 4.688805 3.665678 3.332465 1.897794 0.000000 11 H 5.618162 4.386486 4.314658 2.490733 1.096809 12 H 5.134994 4.420958 3.690246 2.518991 1.094234 13 H 4.310913 3.212928 2.773989 2.531561 1.096393 14 C 5.310105 4.784960 4.824538 1.892859 3.094452 15 H 6.235727 5.495134 5.608702 2.504463 3.266535 16 H 5.448863 5.060520 5.312478 2.516429 4.058430 17 H 5.487743 5.235367 4.909427 2.500185 3.344354 18 C 4.455444 3.094361 4.162039 1.901556 3.066461 19 C 5.025148 3.907163 5.158485 2.885969 4.374604 20 C 5.939225 4.712529 6.191999 4.200682 5.492727 21 C 6.329969 4.850024 6.401724 4.734017 5.625241 22 C 5.895347 4.223890 5.640235 4.215758 4.691435 23 C 4.974266 3.305358 4.484586 2.906806 3.316934 24 H 5.002643 3.291816 4.168213 3.036008 2.802330 25 H 6.529588 4.797946 6.163765 5.062323 5.222381 26 H 7.217773 5.756889 7.370757 5.821085 6.666175 27 H 6.601540 5.551502 7.046095 5.040288 6.467232 28 H 5.094468 4.317033 5.389121 2.999550 4.737474 29 C 4.209351 4.627193 3.178892 3.740414 3.578502 30 H 5.201518 5.436779 4.109189 3.968857 3.634109 31 H 4.568977 5.207831 3.565746 4.763909 4.454236 32 H 3.793864 3.878723 2.425377 3.189304 2.728579 33 H 4.415258 5.372893 4.252734 4.574598 5.203002 34 H 3.167473 4.112324 3.747970 3.711069 5.051275 11 12 13 14 15 11 H 0.000000 12 H 1.764800 0.000000 13 H 1.768098 1.768420 0.000000 14 C 3.404998 3.207544 4.053730 0.000000 15 H 3.222201 3.383957 4.320960 1.096303 0.000000 16 H 4.370863 4.257154 4.937996 1.096352 1.769228 17 H 3.812903 3.098323 4.287628 1.095644 1.775754 18 C 3.127075 4.018895 3.424888 3.090477 3.319567 19 C 4.414792 5.235899 4.805007 3.473212 3.701693 20 C 5.380126 6.434193 5.811329 4.805809 4.888577 21 C 5.367481 6.662132 5.765586 5.644551 5.623713 22 C 4.377090 5.769787 4.687086 5.429135 5.389678 23 C 3.119992 4.396249 3.365958 4.289909 4.337708 24 H 2.554923 3.884494 2.623398 4.580704 4.605985 25 H 4.813900 6.301876 5.066517 6.359569 6.261770 26 H 6.353824 7.712175 6.764499 6.684456 6.617503 27 H 6.373468 7.360206 6.835078 5.391567 5.479235 28 H 4.901460 5.439718 5.289496 3.097546 3.467667 29 C 4.598380 2.974307 3.714658 4.196741 4.962332 30 H 4.508754 2.784349 3.999532 4.021059 4.628629 31 H 5.471110 3.820898 4.403642 5.292939 6.051693 32 H 3.782818 2.281143 2.681374 4.073821 4.761815 33 H 6.201064 4.763964 5.488292 4.534465 5.504061 34 H 5.982551 5.087638 5.329367 3.909281 5.005477 16 17 18 19 20 16 H 0.000000 17 H 1.764872 0.000000 18 C 3.296193 4.047296 0.000000 19 C 3.224565 4.509061 1.408280 0.000000 20 C 4.507282 5.866323 2.448496 1.395336 0.000000 21 C 5.561841 6.699484 2.832731 2.417247 1.396354 22 C 5.613400 6.413325 2.447713 2.781831 2.412282 23 C 4.640513 5.196561 1.407011 2.401953 2.783543 24 H 5.141301 5.345416 2.164502 3.396302 3.871004 25 H 6.628609 7.308163 3.427253 3.869169 3.399744 26 H 6.549501 7.751170 3.919827 3.403821 2.158475 27 H 4.896839 6.436930 3.428458 2.155232 1.087332 28 H 2.537718 4.072586 2.166332 1.088763 2.140547 29 C 4.862760 3.555560 5.563152 6.486739 7.820450 30 H 4.781019 3.206934 5.858535 6.777175 8.138618 31 H 5.932670 4.620990 6.530533 7.477484 8.785456 32 H 4.842576 3.675414 4.898219 5.972304 7.244746 33 H 4.742337 3.803434 6.279261 6.796191 8.140426 34 H 3.722518 3.702770 4.924580 5.110634 6.344306 21 22 23 24 25 21 C 0.000000 22 C 1.395134 0.000000 23 C 2.418444 1.396910 0.000000 24 H 3.393948 2.141836 1.087688 0.000000 25 H 2.156153 1.087358 2.155840 2.458923 0.000000 26 H 1.087096 2.157525 3.405072 4.289744 2.487141 27 H 2.157178 3.399491 3.870853 4.958328 4.300941 28 H 3.393763 3.870358 3.396984 4.310221 4.957714 29 C 8.339869 7.663042 6.295947 5.978677 8.327245 30 H 8.684361 8.008635 6.619892 6.292339 8.681193 31 H 9.256771 8.530425 7.176598 6.783315 9.135594 32 H 7.614788 6.822593 5.453958 5.031791 7.410827 33 H 8.950027 8.583845 7.318595 7.292886 9.410430 34 H 7.271089 7.155909 6.084936 6.346773 8.073116 26 27 28 29 30 26 H 0.000000 27 H 2.488040 0.000000 28 H 4.289364 2.457976 0.000000 29 C 9.414458 8.584905 6.333554 0.000000 30 H 9.769886 8.894604 6.584959 1.099505 0.000000 31 H 10.318413 9.557628 7.342986 1.098243 1.759287 32 H 8.677168 8.094416 5.995168 1.091238 1.773360 33 H 9.998889 8.680413 6.320585 2.194103 2.617424 34 H 8.253354 6.756833 4.550927 3.492420 4.114664 31 32 33 34 31 H 0.000000 32 H 1.767299 0.000000 33 H 2.488504 3.100889 0.000000 34 H 4.111871 3.825180 2.297933 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1980456 0.3304883 0.3274431 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3337117165 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.001529 -0.005916 0.001072 Rot= 0.999999 -0.000459 -0.000402 -0.001613 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) = -796.932549984 A.U. after 12 cycles NFock= 12 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 0.001202463 -0.004738808 -0.001097346 2 6 -0.001600151 0.006924973 0.001619264 3 6 -0.002018309 0.001867871 0.001034303 4 1 0.002353867 -0.004101662 -0.001464130 5 6 0.000010390 0.000170235 -0.000054322 6 1 0.000028307 -0.000019574 -0.000007949 7 1 0.000033723 -0.000041301 -0.000028160 8 1 0.000084286 0.000095724 -0.000033670 9 14 -0.000004470 0.000040078 0.000077534 10 6 0.000098041 -0.000231694 -0.000091971 11 1 -0.000030126 -0.000013277 -0.000017249 12 1 -0.000009559 0.000061374 -0.000155746 13 1 -0.000039279 0.000035494 -0.000022281 14 6 -0.000051329 0.000009097 -0.000065898 15 1 0.000005822 -0.000017208 -0.000018143 16 1 0.000013762 0.000032393 0.000003264 17 1 -0.000032293 -0.000027206 0.000003183 18 6 -0.000068484 0.000032637 0.000040468 19 6 0.000026627 0.000065237 0.000021490 20 6 -0.000006503 0.000003146 0.000007839 21 6 0.000012248 -0.000027293 -0.000012648 22 6 -0.000007334 0.000011853 -0.000007801 23 6 0.000025871 -0.000009881 -0.000029949 24 1 -0.000016724 0.000023462 -0.000010129 25 1 0.000003978 0.000002533 -0.000001045 26 1 0.000003965 0.000013842 -0.000008183 27 1 -0.000000988 0.000005912 -0.000002211 28 1 0.000006569 -0.000037026 -0.000020100 29 6 -0.000047524 0.000123597 -0.000144105 30 1 -0.000027685 -0.000038023 0.000026555 31 1 -0.000025911 -0.000002551 0.000061441 32 1 -0.000129036 -0.000037579 0.000334437 33 1 0.000026066 -0.000038570 -0.000023346 34 1 0.000179720 -0.000137804 0.000086608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006924973 RMS 0.001047021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003659004 RMS 0.000458107 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= -2.63D-04 DEPred=-2.80D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.2982D+00 7.9321D-01 Trust test= 9.41D-01 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00112 0.00177 0.00210 0.00236 Eigenvalues --- 0.00268 0.01031 0.01299 0.01871 0.01995 Eigenvalues --- 0.02095 0.02137 0.02159 0.02260 0.02359 Eigenvalues --- 0.02373 0.02480 0.02571 0.02742 0.03015 Eigenvalues --- 0.03339 0.03554 0.03870 0.04497 0.04722 Eigenvalues --- 0.05032 0.05119 0.05344 0.05406 0.05699 Eigenvalues --- 0.06833 0.07178 0.08496 0.09104 0.11389 Eigenvalues --- 0.12151 0.12751 0.13188 0.13494 0.14204 Eigenvalues --- 0.14594 0.14800 0.15045 0.15302 0.15497 Eigenvalues --- 0.15775 0.15927 0.15991 0.16009 0.16070 Eigenvalues --- 0.16162 0.16341 0.16442 0.16667 0.17290 Eigenvalues --- 0.17739 0.18694 0.19695 0.19925 0.20168 Eigenvalues --- 0.21880 0.22006 0.22286 0.23194 0.28155 Eigenvalues --- 0.28368 0.32486 0.33563 0.33699 0.33793 Eigenvalues --- 0.33915 0.33984 0.34045 0.34082 0.34164 Eigenvalues --- 0.34237 0.34256 0.34368 0.34580 0.34675 Eigenvalues --- 0.34790 0.34979 0.35114 0.35129 0.35140 Eigenvalues --- 0.35159 0.35201 0.36669 0.41424 0.41511 Eigenvalues --- 0.42294 0.45493 0.45725 0.46657 0.60833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.27896638D-05 EMin= 6.81769371D-04 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00906018 RMS(Int)= 0.00003108 Iteration 2 RMS(Cart)= 0.00004420 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53330 0.00008 0.00000 -0.00004 -0.00004 2.53326 R2 2.83974 0.00029 0.00000 0.00070 0.00070 2.84045 R3 2.06145 0.00001 0.00000 0.00004 0.00004 2.06149 R4 2.87242 -0.00038 0.00000 -0.00043 -0.00043 2.87199 R5 2.06265 0.00001 0.00000 0.00007 0.00007 2.06272 R6 2.08074 0.00007 0.00000 0.00011 0.00011 2.08085 R7 2.92063 -0.00020 0.00000 -0.00027 -0.00026 2.92037 R8 3.65021 -0.00022 0.00000 -0.00030 -0.00030 3.64991 R9 2.07283 0.00003 0.00000 0.00006 0.00006 2.07290 R10 2.07236 -0.00001 0.00000 0.00006 0.00006 2.07242 R11 2.07105 -0.00012 0.00000 -0.00021 -0.00021 2.07084 R12 3.58631 -0.00007 0.00000 0.00002 0.00003 3.58634 R13 3.57698 0.00004 0.00000 0.00019 0.00019 3.57718 R14 3.59342 -0.00002 0.00000 -0.00060 -0.00059 3.59283 R15 2.07267 -0.00002 0.00000 -0.00001 -0.00001 2.07266 R16 2.06780 0.00010 0.00000 0.00017 0.00017 2.06797 R17 2.07188 -0.00004 0.00000 -0.00011 -0.00011 2.07177 R18 2.07171 -0.00002 0.00000 -0.00007 -0.00007 2.07164 R19 2.07180 0.00003 0.00000 0.00003 0.00003 2.07184 R20 2.07047 0.00002 0.00000 0.00002 0.00002 2.07049 R21 2.66126 0.00003 0.00000 0.00001 0.00001 2.66127 R22 2.65887 -0.00005 0.00000 -0.00009 -0.00009 2.65878 R23 2.63680 -0.00001 0.00000 0.00002 0.00002 2.63682 R24 2.05746 -0.00001 0.00000 -0.00001 -0.00001 2.05745 R25 2.63873 -0.00001 0.00000 -0.00004 -0.00004 2.63868 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63642 0.00001 0.00000 0.00008 0.00008 2.63650 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63978 0.00000 0.00000 -0.00007 -0.00007 2.63970 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05543 0.00000 0.00000 0.00002 0.00002 2.05546 R32 2.07776 0.00000 0.00000 -0.00001 -0.00001 2.07775 R33 2.07538 -0.00002 0.00000 -0.00018 -0.00018 2.07519 R34 2.06214 0.00029 0.00000 0.00066 0.00066 2.06281 A1 2.24322 -0.00003 0.00000 0.00061 0.00060 2.24383 A2 2.03789 -0.00001 0.00000 -0.00026 -0.00026 2.03763 A3 2.00051 0.00004 0.00000 -0.00032 -0.00032 2.00019 A4 2.27946 -0.00037 0.00000 -0.00024 -0.00025 2.27920 A5 2.01189 0.00047 0.00000 0.00149 0.00148 2.01337 A6 1.99024 0.00000 0.00000 -0.00077 -0.00078 1.98946 A7 1.83767 0.00016 0.00000 0.00040 0.00039 1.83806 A8 1.97691 -0.00026 -0.00001 -0.00331 -0.00333 1.97358 A9 2.05617 -0.00007 0.00002 0.00076 0.00078 2.05695 A10 1.87883 -0.00153 -0.00002 -0.00221 -0.00223 1.87660 A11 1.70634 0.00155 0.00001 0.00450 0.00451 1.71085 A12 1.97193 0.00021 0.00000 0.00071 0.00071 1.97263 A13 1.93975 0.00000 0.00000 -0.00008 -0.00008 1.93967 A14 1.94157 0.00008 0.00000 0.00111 0.00111 1.94268 A15 1.94492 -0.00007 0.00000 -0.00110 -0.00110 1.94383 A16 1.88113 -0.00004 0.00000 -0.00040 -0.00040 1.88072 A17 1.87092 0.00002 0.00000 -0.00007 -0.00007 1.87085 A18 1.88243 0.00002 0.00000 0.00053 0.00054 1.88296 A19 2.02443 -0.00035 0.00000 -0.00226 -0.00225 2.02218 A20 1.90893 0.00011 0.00000 0.00018 0.00018 1.90911 A21 1.83402 0.00011 0.00000 0.00031 0.00030 1.83432 A22 1.91008 0.00004 0.00000 -0.00133 -0.00133 1.90875 A23 1.87845 0.00018 0.00000 0.00197 0.00197 1.88042 A24 1.90366 -0.00008 0.00000 0.00148 0.00148 1.90514 A25 1.91356 0.00008 0.00000 0.00126 0.00125 1.91481 A26 1.95230 -0.00022 0.00000 -0.00281 -0.00281 1.94949 A27 1.96677 0.00007 0.00000 0.00169 0.00169 1.96846 A28 1.87291 0.00005 0.00000 -0.00032 -0.00032 1.87259 A29 1.87531 -0.00002 0.00000 -0.00004 -0.00004 1.87526 A30 1.87901 0.00005 0.00000 0.00022 0.00022 1.87923 A31 1.93737 -0.00001 0.00000 -0.00006 -0.00006 1.93731 A32 1.95288 0.00004 0.00000 0.00085 0.00085 1.95373 A33 1.93245 -0.00004 0.00000 -0.00120 -0.00120 1.93124 A34 1.87773 -0.00001 0.00000 0.00005 0.00005 1.87778 A35 1.88874 0.00001 0.00000 0.00007 0.00007 1.88880 A36 1.87184 0.00002 0.00000 0.00032 0.00032 1.87216 A37 2.10558 0.00000 0.00000 -0.00023 -0.00023 2.10535 A38 2.13334 0.00000 0.00000 0.00009 0.00008 2.13343 A39 2.04411 0.00000 0.00000 0.00010 0.00010 2.04421 A40 2.12400 0.00000 0.00000 -0.00006 -0.00006 2.12394 A41 2.09103 -0.00001 0.00000 -0.00006 -0.00006 2.09097 A42 2.06814 0.00002 0.00000 0.00013 0.00013 2.06827 A43 2.09378 -0.00001 0.00000 -0.00003 -0.00003 2.09376 A44 2.09385 0.00000 0.00000 -0.00007 -0.00007 2.09378 A45 2.09554 0.00000 0.00000 0.00010 0.00010 2.09564 A46 2.08694 0.00000 0.00000 0.00003 0.00003 2.08698 A47 2.09800 -0.00001 0.00000 -0.00009 -0.00009 2.09791 A48 2.09824 0.00001 0.00000 0.00006 0.00006 2.09830 A49 2.09506 0.00000 0.00000 -0.00001 -0.00001 2.09505 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09561 A51 2.09250 0.00000 0.00000 0.00002 0.00002 2.09252 A52 2.12247 0.00000 0.00000 -0.00004 -0.00004 2.12243 A53 2.09136 -0.00002 0.00000 -0.00026 -0.00026 2.09109 A54 2.06936 0.00002 0.00000 0.00031 0.00031 2.06966 A55 1.94759 -0.00001 0.00000 0.00008 0.00009 1.94767 A56 1.92470 0.00005 0.00000 -0.00010 -0.00010 1.92460 A57 1.96545 0.00022 0.00000 0.00150 0.00150 1.96694 A58 1.85624 -0.00005 0.00000 -0.00018 -0.00018 1.85606 A59 1.88652 -0.00016 0.00000 -0.00093 -0.00093 1.88559 A60 1.87870 -0.00008 0.00000 -0.00049 -0.00049 1.87821 D1 -0.10451 0.00122 0.00001 0.00665 0.00666 -0.09785 D2 3.10230 -0.00074 -0.00002 -0.00318 -0.00320 3.09909 D3 3.10077 0.00114 0.00001 0.00615 0.00617 3.10694 D4 0.02439 -0.00081 -0.00001 -0.00368 -0.00369 0.02070 D5 2.01522 0.00000 -0.00002 -0.00079 -0.00081 2.01440 D6 -2.20898 -0.00004 -0.00002 -0.00103 -0.00105 -2.21003 D7 -0.11011 0.00005 -0.00003 -0.00072 -0.00075 -0.11086 D8 -1.18893 0.00008 -0.00003 -0.00030 -0.00033 -1.18926 D9 0.87006 0.00004 -0.00003 -0.00054 -0.00057 0.86949 D10 2.96893 0.00013 -0.00003 -0.00024 -0.00026 2.96867 D11 -2.87979 -0.00366 0.00000 0.00000 0.00000 -2.87979 D12 1.35494 -0.00177 0.00002 0.00419 0.00421 1.35915 D13 -1.00160 -0.00171 0.00002 0.00608 0.00610 -0.99549 D14 0.19723 -0.00171 0.00002 0.00980 0.00982 0.20706 D15 -1.85122 0.00018 0.00005 0.01399 0.01403 -1.83719 D16 2.07543 0.00024 0.00005 0.01588 0.01593 2.09136 D17 0.93848 -0.00026 0.00000 0.00206 0.00205 0.94053 D18 3.03471 -0.00026 0.00000 0.00223 0.00223 3.03694 D19 -1.14708 -0.00023 0.00000 0.00292 0.00292 -1.14416 D20 -1.08575 0.00066 0.00001 0.00483 0.00484 -1.08091 D21 1.01048 0.00066 0.00001 0.00501 0.00502 1.01550 D22 3.11187 0.00069 0.00001 0.00570 0.00571 3.11758 D23 -2.94969 -0.00043 0.00001 0.00039 0.00040 -2.94929 D24 -0.85346 -0.00043 0.00001 0.00057 0.00058 -0.85288 D25 1.24793 -0.00041 0.00001 0.00126 0.00127 1.24920 D26 1.51696 -0.00056 0.00002 -0.00008 -0.00006 1.51690 D27 -0.65297 -0.00044 0.00002 0.00328 0.00329 -0.64968 D28 -2.69443 -0.00046 0.00002 0.00131 0.00132 -2.69311 D29 -2.81336 0.00056 0.00004 0.00347 0.00351 -2.80985 D30 1.29990 0.00069 0.00003 0.00683 0.00686 1.30676 D31 -0.74157 0.00066 0.00003 0.00486 0.00489 -0.73668 D32 -0.84170 -0.00030 0.00002 0.00353 0.00355 -0.83814 D33 -3.01163 -0.00018 0.00002 0.00688 0.00690 -3.00472 D34 1.23010 -0.00020 0.00002 0.00491 0.00493 1.23503 D35 2.83126 0.00008 -0.00003 -0.00868 -0.00871 2.82256 D36 -1.37644 0.00006 -0.00003 -0.01002 -0.01005 -1.38649 D37 0.74353 0.00001 -0.00002 -0.01058 -0.01061 0.73292 D38 -1.28259 -0.00001 -0.00002 -0.01126 -0.01127 -1.29386 D39 0.79290 -0.00003 -0.00002 -0.01260 -0.01262 0.78028 D40 2.91286 -0.00008 -0.00002 -0.01316 -0.01318 2.89968 D41 0.78399 0.00002 -0.00002 -0.00910 -0.00912 0.77488 D42 2.85948 0.00000 -0.00002 -0.01044 -0.01046 2.84902 D43 -1.30374 -0.00005 -0.00002 -0.01100 -0.01102 -1.31476 D44 -3.08456 -0.00017 0.00001 -0.00419 -0.00418 -3.08875 D45 -0.98663 -0.00017 0.00001 -0.00358 -0.00358 -0.99020 D46 1.10047 -0.00015 0.00000 -0.00343 -0.00343 1.09704 D47 0.96325 0.00017 0.00000 -0.00046 -0.00046 0.96279 D48 3.06118 0.00017 0.00000 0.00015 0.00014 3.06133 D49 -1.13491 0.00019 0.00000 0.00030 0.00029 -1.13461 D50 -1.08758 -0.00002 0.00000 -0.00292 -0.00292 -1.09050 D51 1.01036 -0.00002 0.00000 -0.00232 -0.00232 1.00804 D52 3.09746 0.00000 0.00000 -0.00217 -0.00217 3.09529 D53 1.26724 0.00012 0.00001 0.00234 0.00236 1.26960 D54 -1.85525 0.00014 0.00002 0.00512 0.00513 -1.85012 D55 -2.84852 -0.00013 0.00002 0.00092 0.00094 -2.84758 D56 0.31217 -0.00011 0.00002 0.00369 0.00371 0.31588 D57 -0.77782 -0.00003 0.00001 0.00126 0.00128 -0.77654 D58 2.38287 -0.00001 0.00001 0.00404 0.00405 2.38693 D59 -3.12282 0.00003 0.00000 0.00284 0.00284 -3.11998 D60 0.02489 0.00000 0.00000 0.00183 0.00183 0.02672 D61 0.00062 0.00000 0.00000 0.00020 0.00020 0.00083 D62 -3.13485 -0.00002 0.00000 -0.00081 -0.00080 -3.13566 D63 3.12091 -0.00003 0.00000 -0.00298 -0.00298 3.11792 D64 -0.02270 -0.00003 0.00000 -0.00278 -0.00278 -0.02548 D65 -0.00223 -0.00001 0.00000 -0.00030 -0.00030 -0.00253 D66 3.13735 0.00000 0.00000 -0.00009 -0.00009 3.13726 D67 0.00069 0.00000 0.00000 0.00012 0.00012 0.00081 D68 -3.13808 -0.00001 0.00000 -0.00027 -0.00027 -3.13835 D69 3.13624 0.00003 0.00000 0.00112 0.00112 3.13736 D70 -0.00252 0.00002 0.00000 0.00072 0.00072 -0.00180 D71 -0.00044 -0.00001 0.00000 -0.00036 -0.00036 -0.00080 D72 -3.14086 0.00000 0.00000 -0.00025 -0.00025 -3.14112 D73 3.13832 0.00000 0.00000 0.00003 0.00003 3.13835 D74 -0.00210 0.00001 0.00000 0.00014 0.00014 -0.00196 D75 -0.00113 0.00001 0.00000 0.00026 0.00026 -0.00086 D76 -3.14039 0.00000 0.00000 -0.00004 -0.00004 -3.14043 D77 3.13929 0.00000 0.00000 0.00016 0.00016 3.13945 D78 0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D79 0.00252 0.00000 0.00000 0.00007 0.00007 0.00259 D80 -3.13708 0.00000 0.00000 -0.00013 -0.00013 -3.13721 D81 -3.14139 0.00000 0.00000 0.00038 0.00038 -3.14102 D82 0.00219 0.00000 0.00000 0.00017 0.00017 0.00236 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.043036 0.001800 NO RMS Displacement 0.009065 0.001200 NO Predicted change in Energy=-1.149068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369427 0.432957 -0.152727 2 6 0 1.601620 0.622528 0.340042 3 6 0 2.144044 0.432156 1.746919 4 1 0 3.111780 0.957361 1.759013 5 6 0 2.413969 -1.048698 2.096853 6 1 0 3.065489 -1.519132 1.350215 7 1 0 2.901776 -1.144657 3.074370 8 1 0 1.484214 -1.627964 2.126381 9 14 0 1.291767 1.404235 3.181904 10 6 0 -0.210193 0.559106 3.976603 11 1 0 -0.412669 1.009274 4.956058 12 1 0 -1.112123 0.682384 3.369257 13 1 0 -0.058999 -0.515337 4.133640 14 6 0 0.791899 3.123081 2.566276 15 1 0 0.353073 3.718047 3.375750 16 1 0 1.648495 3.681853 2.171255 17 1 0 0.054439 3.045305 1.759701 18 6 0 2.629841 1.585647 4.520323 19 6 0 3.707063 2.475061 4.341988 20 6 0 4.714688 2.607116 5.298150 21 6 0 4.670692 1.845198 6.467460 22 6 0 3.615029 0.955908 6.670583 23 6 0 2.609961 0.832243 5.708402 24 1 0 1.795905 0.134841 5.892890 25 1 0 3.572199 0.359422 7.578716 26 1 0 5.453433 1.945313 7.215166 27 1 0 5.532087 3.304866 5.132933 28 1 0 3.762869 3.083640 3.440927 29 6 0 -0.836469 -0.143020 0.535293 30 1 0 -1.639036 0.601712 0.636079 31 1 0 -1.253712 -0.968864 -0.056158 32 1 0 -0.608697 -0.531128 1.529808 33 1 0 0.219411 0.674061 -1.206016 34 1 0 2.331313 1.022127 -0.366595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340543 0.000000 3 C 2.599600 1.519793 0.000000 4 H 3.383822 2.099090 1.101136 0.000000 5 C 3.381725 2.557204 1.545393 2.150662 0.000000 6 H 3.652155 2.783895 2.194073 2.510433 1.096931 7 H 4.394976 3.505695 2.196047 2.488523 1.096678 8 H 3.268712 2.875675 2.196238 3.076985 1.095840 9 Si 3.593585 2.963656 1.931449 2.353033 2.907499 10 C 4.171719 4.063405 3.245002 4.013953 3.606205 11 H 5.200336 5.051191 4.143479 4.758732 4.516655 12 H 3.829044 4.067447 3.646535 4.528781 4.129040 13 H 4.410868 4.294622 3.383427 4.226291 3.247852 14 C 3.848146 3.444493 3.121013 3.274732 4.500578 15 H 4.821020 4.511833 4.081391 4.224416 5.348338 16 H 4.194309 3.565811 3.314538 3.119937 4.792661 17 H 3.252839 3.206096 3.345918 3.702276 4.737290 18 C 5.317477 4.411303 3.042747 2.872602 3.586026 19 C 5.959233 4.886752 3.653884 3.054428 4.373739 20 C 7.302076 6.181636 4.893864 4.220959 5.376484 21 C 8.020111 6.961278 5.537522 5.038644 5.706981 22 C 7.573966 6.651369 5.165324 4.937284 5.136146 23 C 6.287468 5.466262 4.008802 3.983108 4.076718 24 H 6.218777 5.577607 4.171171 4.415541 4.024010 25 H 8.368892 7.506717 6.004562 5.868428 5.777120 26 H 9.078556 7.990842 6.568365 6.019052 6.663300 27 H 7.927113 6.753911 5.585373 4.769905 6.155807 28 H 5.608557 4.510383 3.538449 2.788156 4.549976 29 C 1.503099 2.562901 3.268383 4.277500 3.718073 30 H 2.164398 3.254216 3.946443 4.894663 4.613519 31 H 2.146860 3.292783 4.093738 5.105165 4.253670 32 H 2.171891 2.762601 2.924489 4.013737 3.118642 33 H 1.090895 2.074476 3.533066 4.151802 4.323532 34 H 2.059577 1.091544 2.202289 2.265289 3.219274 6 7 8 9 10 6 H 0.000000 7 H 1.771932 0.000000 8 H 1.764854 1.772499 0.000000 9 Si 3.879078 3.016710 3.216426 0.000000 10 C 4.684771 3.660763 3.328304 1.897808 0.000000 11 H 5.611820 4.377866 4.308162 2.491730 1.096804 12 H 5.135722 4.420002 3.690990 2.516914 1.094323 13 H 4.303195 3.206912 2.765598 2.532810 1.096334 14 C 5.310194 4.787831 4.821331 1.892960 3.093086 15 H 6.236027 5.498419 5.605376 2.504486 3.264537 16 H 5.452726 5.067695 5.312547 2.517183 4.057776 17 H 5.483447 5.233686 4.900832 2.499351 3.341537 18 C 4.458591 3.101498 4.167819 1.901241 3.068422 19 C 5.031490 3.918890 5.165732 2.885501 4.375990 20 C 5.944070 4.723097 6.199353 4.200215 5.495023 21 C 6.331002 4.856064 6.407922 4.733547 5.628628 22 C 5.893567 4.225382 5.645046 4.215379 4.695456 23 C 4.972953 3.306269 4.488964 2.906545 3.320693 24 H 4.998336 3.286962 4.170278 3.035615 2.806525 25 H 6.525331 4.795920 6.167442 5.062011 5.227005 26 H 7.218193 5.762383 7.376906 5.820604 6.669822 27 H 6.607875 5.563674 7.053896 5.039764 6.469164 28 H 5.103227 4.330628 5.396250 2.998973 4.737662 29 C 4.216997 4.628679 3.181539 3.732015 3.567607 30 H 5.209657 5.441879 4.116691 3.964199 3.633525 31 H 4.575607 5.205688 3.562881 4.753536 4.436979 32 H 3.808944 3.884008 2.437052 3.175975 2.708176 33 H 4.409600 5.368847 4.243102 4.575690 5.201664 34 H 3.153482 4.106169 3.735705 3.717325 5.053416 11 12 13 14 15 11 H 0.000000 12 H 1.764661 0.000000 13 H 1.768019 1.768583 0.000000 14 C 3.410311 3.197981 4.052005 0.000000 15 H 3.228186 3.370771 4.320387 1.096267 0.000000 16 H 4.375637 4.248886 4.937904 1.096369 1.769247 17 H 3.818417 3.087869 4.280961 1.095655 1.775776 18 C 3.127129 4.017851 3.434169 3.091930 3.322777 19 C 4.415632 5.233015 4.813430 3.474372 3.705115 20 C 5.381441 6.432491 5.821845 4.808079 4.894228 21 C 5.368768 6.662728 5.778306 5.647766 5.630992 22 C 4.377762 5.772307 4.700971 5.432498 5.396822 23 C 3.119881 4.398632 3.379230 4.292580 4.343118 24 H 2.553446 3.889106 2.637870 4.583008 4.610545 25 H 4.814542 6.306085 5.081274 6.363366 6.269613 26 H 6.355383 7.713140 6.777721 6.687990 6.625509 27 H 6.375041 7.357546 6.844909 5.393529 5.484578 28 H 4.902421 5.434769 5.295202 3.097294 3.468923 29 C 4.588088 2.964563 3.700160 4.176589 4.938730 30 H 4.509135 2.784674 3.997155 3.999051 4.602808 31 H 5.453686 3.805278 4.380346 5.273111 6.027179 32 H 3.761709 2.260447 2.661270 4.048355 4.731595 33 H 6.203470 4.765100 5.477600 4.533832 5.502390 34 H 5.988342 5.092079 5.322547 3.922440 5.018622 16 17 18 19 20 16 H 0.000000 17 H 1.765102 0.000000 18 C 3.297763 4.047756 0.000000 19 C 3.225854 4.509440 1.408285 0.000000 20 C 4.509332 5.867755 2.448468 1.395347 0.000000 21 C 5.564563 6.701720 2.832628 2.417218 1.396331 22 C 5.616225 6.415617 2.447608 2.781843 2.412324 23 C 4.642855 5.198132 1.406963 2.401993 2.783587 24 H 5.143305 5.346658 2.164308 3.396241 3.871066 25 H 6.631728 7.310919 3.427161 3.869176 3.399763 26 H 6.552417 7.753788 3.919721 3.403762 2.158397 27 H 4.898566 6.438222 3.428416 2.155199 1.087333 28 H 2.537814 4.071909 2.166294 1.088758 2.140634 29 C 4.845727 3.529633 5.557343 6.479889 7.814307 30 H 4.759400 3.178290 5.854809 6.769340 8.131811 31 H 5.917207 4.595885 6.523166 7.470849 8.779410 32 H 4.822404 3.644650 4.889995 5.964169 7.237914 33 H 4.742895 3.800723 6.279500 6.796150 8.139311 34 H 3.739127 3.714639 4.928351 5.116098 6.346811 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418442 1.396870 0.000000 24 H 3.394091 2.142002 1.087701 0.000000 25 H 2.156179 1.087353 2.155814 2.459200 0.000000 26 H 1.087092 2.157596 3.405084 4.289957 2.487219 27 H 2.157219 3.399570 3.870898 4.958392 4.301006 28 H 3.393787 3.870372 3.396974 4.310045 4.957723 29 C 8.335013 7.659325 6.292065 5.975822 8.324578 30 H 8.681240 8.009113 6.620844 6.296891 8.684231 31 H 9.250681 8.523991 7.169526 6.775654 9.129351 32 H 7.609158 6.817529 5.447861 5.026142 7.406906 33 H 8.948056 8.581985 7.317713 7.291814 9.408065 34 H 7.270107 7.153613 6.084348 6.344690 8.068887 26 27 28 29 30 26 H 0.000000 27 H 2.488024 0.000000 28 H 4.289368 2.458040 0.000000 29 C 9.409820 8.578154 6.325184 0.000000 30 H 9.766922 8.885592 6.573257 1.099499 0.000000 31 H 10.312632 9.551885 7.336107 1.098146 1.759084 32 H 8.672109 8.087434 5.985776 1.091590 1.773041 33 H 9.996368 8.679167 6.321095 2.194233 2.617704 34 H 8.251243 6.760227 4.560308 3.493682 4.116525 31 32 33 34 31 H 0.000000 32 H 1.767185 0.000000 33 H 2.488266 3.102092 0.000000 34 H 4.112520 3.827872 2.299110 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1981227 0.3306286 0.3276657 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4717483521 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.001287 -0.000417 0.000778 Rot= 1.000000 -0.000057 -0.000033 -0.000215 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) = -796.932562712 A.U. after 10 cycles NFock= 10 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 0.001098949 -0.004637444 -0.001016387 2 6 -0.001413150 0.006451921 0.001450939 3 6 -0.001794752 0.001819771 0.000963621 4 1 0.002103655 -0.003800775 -0.001330546 5 6 -0.000053082 0.000001089 0.000043786 6 1 0.000010819 -0.000002924 -0.000015321 7 1 0.000012760 0.000005571 -0.000007612 8 1 0.000052933 0.000002703 0.000022016 9 14 0.000032657 0.000050981 -0.000048318 10 6 -0.000002679 -0.000116421 0.000027340 11 1 -0.000000383 0.000010991 -0.000014875 12 1 -0.000004586 0.000031869 0.000002825 13 1 0.000014025 0.000016527 -0.000025064 14 6 0.000011022 -0.000024751 -0.000012599 15 1 -0.000010271 0.000009073 -0.000004031 16 1 -0.000000384 0.000004596 -0.000004074 17 1 -0.000009782 0.000007161 0.000000449 18 6 -0.000006113 0.000035077 0.000014545 19 6 0.000043406 0.000032395 0.000006882 20 6 -0.000022870 0.000008131 -0.000028163 21 6 -0.000018938 -0.000022036 0.000012685 22 6 0.000028101 0.000016648 0.000014542 23 6 -0.000023921 -0.000011579 -0.000046590 24 1 -0.000011965 0.000007712 0.000005777 25 1 0.000000910 0.000007068 0.000005471 26 1 0.000000429 0.000005286 -0.000000222 27 1 -0.000000103 0.000005026 0.000009000 28 1 -0.000005769 -0.000019785 -0.000006998 29 6 0.000070682 0.000095978 0.000008434 30 1 -0.000027691 0.000002261 -0.000009747 31 1 -0.000032433 -0.000029262 -0.000013225 32 1 -0.000042902 0.000024733 -0.000035828 33 1 -0.000006615 -0.000006279 0.000002825 34 1 0.000008042 0.000018687 0.000028465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451921 RMS 0.000978424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519095 RMS 0.000426257 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= -1.27D-05 DEPred=-1.15D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.3340D+00 1.4357D-01 Trust test= 1.11D+00 RLast= 4.79D-02 DXMaxT set to 7.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00067 0.00108 0.00165 0.00209 0.00238 Eigenvalues --- 0.00269 0.01073 0.01301 0.01932 0.01995 Eigenvalues --- 0.02094 0.02137 0.02160 0.02260 0.02362 Eigenvalues --- 0.02373 0.02487 0.02573 0.02775 0.03016 Eigenvalues --- 0.03341 0.03566 0.03870 0.04496 0.04638 Eigenvalues --- 0.05041 0.05113 0.05327 0.05403 0.05640 Eigenvalues --- 0.06830 0.07172 0.08446 0.09076 0.11364 Eigenvalues --- 0.12143 0.12724 0.13228 0.13480 0.14188 Eigenvalues --- 0.14610 0.14798 0.15055 0.15283 0.15481 Eigenvalues --- 0.15674 0.15927 0.15977 0.15991 0.16067 Eigenvalues --- 0.16099 0.16386 0.16447 0.16648 0.17187 Eigenvalues --- 0.17683 0.18693 0.19693 0.19912 0.20168 Eigenvalues --- 0.20934 0.21984 0.22007 0.23204 0.28255 Eigenvalues --- 0.28441 0.32572 0.33595 0.33702 0.33816 Eigenvalues --- 0.33852 0.33971 0.34044 0.34082 0.34161 Eigenvalues --- 0.34225 0.34251 0.34369 0.34575 0.34672 Eigenvalues --- 0.34766 0.34969 0.35113 0.35129 0.35140 Eigenvalues --- 0.35159 0.35205 0.36623 0.41430 0.41605 Eigenvalues --- 0.43982 0.45534 0.45729 0.46657 0.61014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.55647722D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12492 -0.12492 Iteration 1 RMS(Cart)= 0.00760220 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53326 0.00006 -0.00001 -0.00001 -0.00001 2.53325 R2 2.84045 -0.00004 0.00009 -0.00022 -0.00013 2.84032 R3 2.06149 0.00000 0.00001 0.00001 0.00001 2.06151 R4 2.87199 -0.00001 -0.00005 -0.00013 -0.00018 2.87181 R5 2.06272 -0.00001 0.00001 0.00000 0.00001 2.06273 R6 2.08085 0.00002 0.00001 -0.00003 -0.00001 2.08083 R7 2.92037 0.00000 -0.00003 0.00006 0.00003 2.92040 R8 3.64991 -0.00005 -0.00004 -0.00008 -0.00012 3.64979 R9 2.07290 0.00002 0.00001 0.00007 0.00007 2.07297 R10 2.07242 0.00000 0.00001 0.00003 0.00004 2.07246 R11 2.07084 -0.00005 -0.00003 -0.00006 -0.00009 2.07075 R12 3.58634 0.00002 0.00000 0.00027 0.00027 3.58661 R13 3.57718 0.00000 0.00002 -0.00003 -0.00001 3.57717 R14 3.59283 -0.00001 -0.00007 -0.00010 -0.00017 3.59265 R15 2.07266 -0.00001 0.00000 -0.00004 -0.00004 2.07262 R16 2.06797 0.00001 0.00002 0.00002 0.00004 2.06801 R17 2.07177 -0.00002 -0.00001 -0.00005 -0.00007 2.07171 R18 2.07164 0.00001 -0.00001 0.00003 0.00002 2.07167 R19 2.07184 0.00000 0.00000 0.00002 0.00002 2.07186 R20 2.07049 0.00000 0.00000 -0.00003 -0.00003 2.07046 R21 2.66127 0.00002 0.00000 0.00002 0.00002 2.66130 R22 2.65878 -0.00002 -0.00001 -0.00004 -0.00005 2.65872 R23 2.63682 -0.00001 0.00000 -0.00005 -0.00005 2.63677 R24 2.05745 -0.00001 0.00000 -0.00002 -0.00002 2.05744 R25 2.63868 0.00002 -0.00001 0.00008 0.00008 2.63876 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63650 -0.00002 0.00001 -0.00007 -0.00006 2.63644 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63970 0.00002 -0.00001 0.00007 0.00006 2.63976 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05546 0.00001 0.00000 0.00003 0.00003 2.05549 R32 2.07775 0.00002 0.00000 0.00009 0.00009 2.07784 R33 2.07519 0.00004 -0.00002 0.00009 0.00007 2.07527 R34 2.06281 -0.00005 0.00008 -0.00009 -0.00001 2.06280 A1 2.24383 0.00018 0.00008 0.00053 0.00061 2.24444 A2 2.03763 -0.00008 -0.00003 -0.00017 -0.00020 2.03743 A3 2.00019 -0.00009 -0.00004 -0.00025 -0.00029 1.99990 A4 2.27920 0.00021 -0.00003 0.00069 0.00066 2.27986 A5 2.01337 0.00000 0.00019 -0.00016 0.00003 2.01340 A6 1.98946 -0.00014 -0.00010 -0.00050 -0.00060 1.98886 A7 1.83806 0.00001 0.00005 -0.00009 -0.00004 1.83801 A8 1.97358 -0.00027 -0.00042 0.00024 -0.00018 1.97341 A9 2.05695 0.00032 0.00010 -0.00026 -0.00017 2.05678 A10 1.87660 -0.00128 -0.00028 0.00011 -0.00017 1.87642 A11 1.71085 0.00127 0.00056 0.00098 0.00154 1.71239 A12 1.97263 -0.00005 0.00009 -0.00075 -0.00066 1.97197 A13 1.93967 -0.00002 -0.00001 -0.00011 -0.00012 1.93955 A14 1.94268 -0.00001 0.00014 -0.00012 0.00001 1.94269 A15 1.94383 0.00005 -0.00014 0.00028 0.00014 1.94397 A16 1.88072 0.00000 -0.00005 -0.00009 -0.00014 1.88058 A17 1.87085 -0.00001 -0.00001 0.00003 0.00002 1.87087 A18 1.88296 -0.00001 0.00007 0.00001 0.00008 1.88304 A19 2.02218 -0.00007 -0.00028 -0.00155 -0.00183 2.02034 A20 1.90911 0.00001 0.00002 0.00095 0.00097 1.91008 A21 1.83432 0.00004 0.00004 0.00049 0.00053 1.83485 A22 1.90875 0.00004 -0.00017 0.00064 0.00048 1.90923 A23 1.88042 0.00000 0.00025 -0.00052 -0.00027 1.88015 A24 1.90514 -0.00002 0.00018 0.00000 0.00018 1.90532 A25 1.91481 0.00000 0.00016 0.00020 0.00035 1.91516 A26 1.94949 -0.00001 -0.00035 0.00004 -0.00031 1.94918 A27 1.96846 -0.00003 0.00021 -0.00039 -0.00018 1.96827 A28 1.87259 0.00000 -0.00004 -0.00020 -0.00024 1.87234 A29 1.87526 0.00002 -0.00001 0.00018 0.00018 1.87544 A30 1.87923 0.00002 0.00003 0.00019 0.00021 1.87944 A31 1.93731 0.00001 -0.00001 -0.00001 -0.00002 1.93729 A32 1.95373 0.00000 0.00011 -0.00009 0.00002 1.95374 A33 1.93124 0.00001 -0.00015 0.00017 0.00002 1.93126 A34 1.87778 -0.00001 0.00001 -0.00002 -0.00001 1.87777 A35 1.88880 -0.00001 0.00001 -0.00001 0.00000 1.88880 A36 1.87216 0.00000 0.00004 -0.00004 0.00000 1.87215 A37 2.10535 0.00005 -0.00003 0.00042 0.00039 2.10574 A38 2.13343 -0.00007 0.00001 -0.00052 -0.00050 2.13292 A39 2.04421 0.00002 0.00001 0.00009 0.00010 2.04431 A40 2.12394 -0.00002 -0.00001 -0.00009 -0.00010 2.12384 A41 2.09097 -0.00001 -0.00001 -0.00009 -0.00010 2.09087 A42 2.06827 0.00002 0.00002 0.00018 0.00020 2.06846 A43 2.09376 0.00000 0.00000 0.00003 0.00003 2.09378 A44 2.09378 0.00001 -0.00001 0.00004 0.00003 2.09382 A45 2.09564 -0.00001 0.00001 -0.00007 -0.00006 2.09558 A46 2.08698 0.00001 0.00000 0.00004 0.00004 2.08702 A47 2.09791 0.00000 -0.00001 -0.00004 -0.00005 2.09786 A48 2.09830 0.00000 0.00001 0.00000 0.00001 2.09831 A49 2.09505 -0.00001 0.00000 -0.00005 -0.00005 2.09500 A50 2.09561 0.00000 0.00000 0.00004 0.00004 2.09565 A51 2.09252 0.00001 0.00000 0.00001 0.00001 2.09253 A52 2.12243 0.00000 -0.00001 -0.00002 -0.00002 2.12241 A53 2.09109 0.00000 -0.00003 0.00002 -0.00001 2.09108 A54 2.06966 0.00000 0.00004 -0.00001 0.00003 2.06969 A55 1.94767 -0.00001 0.00001 -0.00022 -0.00021 1.94747 A56 1.92460 0.00002 -0.00001 0.00029 0.00028 1.92488 A57 1.96694 0.00004 0.00019 0.00015 0.00034 1.96728 A58 1.85606 -0.00002 -0.00002 -0.00019 -0.00021 1.85585 A59 1.88559 -0.00002 -0.00012 -0.00004 -0.00016 1.88543 A60 1.87821 -0.00001 -0.00006 -0.00001 -0.00008 1.87813 D1 -0.09785 0.00100 0.00083 0.00300 0.00383 -0.09402 D2 3.09909 -0.00082 -0.00040 0.00214 0.00174 3.10084 D3 3.10694 0.00095 0.00077 0.00065 0.00142 3.10836 D4 0.02070 -0.00087 -0.00046 -0.00021 -0.00067 0.02003 D5 2.01440 -0.00001 -0.00010 -0.00306 -0.00316 2.01124 D6 -2.21003 -0.00003 -0.00013 -0.00324 -0.00337 -2.21341 D7 -0.11086 -0.00001 -0.00009 -0.00296 -0.00305 -0.11391 D8 -1.18926 0.00004 -0.00004 -0.00075 -0.00080 -1.19005 D9 0.86949 0.00002 -0.00007 -0.00094 -0.00101 0.86849 D10 2.96867 0.00004 -0.00003 -0.00065 -0.00068 2.96799 D11 -2.87979 -0.00352 0.00000 0.00000 0.00000 -2.87979 D12 1.35915 -0.00184 0.00053 -0.00020 0.00033 1.35948 D13 -0.99549 -0.00181 0.00076 0.00101 0.00177 -0.99372 D14 0.20706 -0.00171 0.00123 0.00085 0.00208 0.20914 D15 -1.83719 -0.00004 0.00175 0.00066 0.00241 -1.83478 D16 2.09136 -0.00001 0.00199 0.00187 0.00386 2.09521 D17 0.94053 -0.00036 0.00026 -0.00122 -0.00096 0.93957 D18 3.03694 -0.00038 0.00028 -0.00148 -0.00121 3.03574 D19 -1.14416 -0.00037 0.00036 -0.00137 -0.00100 -1.14516 D20 -1.08091 0.00057 0.00060 -0.00130 -0.00070 -1.08161 D21 1.01550 0.00056 0.00063 -0.00157 -0.00095 1.01456 D22 3.11758 0.00057 0.00071 -0.00145 -0.00074 3.11684 D23 -2.94929 -0.00021 0.00005 -0.00217 -0.00212 -2.95141 D24 -0.85288 -0.00023 0.00007 -0.00244 -0.00237 -0.85525 D25 1.24920 -0.00022 0.00016 -0.00232 -0.00216 1.24704 D26 1.51690 -0.00034 -0.00001 0.00585 0.00585 1.52275 D27 -0.64968 -0.00035 0.00041 0.00538 0.00579 -0.64389 D28 -2.69311 -0.00036 0.00017 0.00466 0.00482 -2.68828 D29 -2.80985 0.00059 0.00044 0.00626 0.00670 -2.80315 D30 1.30676 0.00058 0.00086 0.00578 0.00664 1.31340 D31 -0.73668 0.00058 0.00061 0.00507 0.00568 -0.73100 D32 -0.83814 -0.00021 0.00044 0.00664 0.00709 -0.83106 D33 -3.00472 -0.00022 0.00086 0.00617 0.00703 -2.99769 D34 1.23503 -0.00023 0.00062 0.00545 0.00607 1.24110 D35 2.82256 0.00000 -0.00109 -0.00756 -0.00865 2.81391 D36 -1.38649 -0.00001 -0.00126 -0.00766 -0.00892 -1.39540 D37 0.73292 -0.00001 -0.00133 -0.00767 -0.00900 0.72392 D38 -1.29386 0.00000 -0.00141 -0.00692 -0.00833 -1.30219 D39 0.78028 -0.00001 -0.00158 -0.00702 -0.00860 0.77168 D40 2.89968 -0.00001 -0.00165 -0.00703 -0.00868 2.89100 D41 0.77488 0.00000 -0.00114 -0.00687 -0.00801 0.76687 D42 2.84902 -0.00002 -0.00131 -0.00697 -0.00827 2.84075 D43 -1.31476 -0.00001 -0.00138 -0.00698 -0.00835 -1.32312 D44 -3.08875 -0.00004 -0.00052 -0.00003 -0.00055 -3.08930 D45 -0.99020 -0.00003 -0.00045 -0.00013 -0.00057 -0.99078 D46 1.09704 -0.00003 -0.00043 -0.00012 -0.00055 1.09649 D47 0.96279 0.00002 -0.00006 0.00081 0.00075 0.96354 D48 3.06133 0.00002 0.00002 0.00072 0.00074 3.06206 D49 -1.13461 0.00002 0.00004 0.00072 0.00076 -1.13386 D50 -1.09050 0.00001 -0.00036 0.00106 0.00070 -1.08980 D51 1.00804 0.00001 -0.00029 0.00097 0.00068 1.00872 D52 3.09529 0.00002 -0.00027 0.00098 0.00070 3.09599 D53 1.26960 0.00003 0.00029 0.00257 0.00286 1.27247 D54 -1.85012 0.00002 0.00064 0.00265 0.00329 -1.84683 D55 -2.84758 -0.00004 0.00012 0.00073 0.00085 -2.84674 D56 0.31588 -0.00004 0.00046 0.00081 0.00127 0.31715 D57 -0.77654 0.00000 0.00016 0.00121 0.00137 -0.77517 D58 2.38693 0.00000 0.00051 0.00129 0.00179 2.38872 D59 -3.11998 0.00000 0.00035 -0.00010 0.00025 -3.11973 D60 0.02672 -0.00001 0.00023 -0.00003 0.00019 0.02691 D61 0.00083 0.00000 0.00003 -0.00018 -0.00016 0.00067 D62 -3.13566 -0.00001 -0.00010 -0.00012 -0.00022 -3.13587 D63 3.11792 0.00000 -0.00037 -0.00003 -0.00040 3.11752 D64 -0.02548 0.00000 -0.00035 -0.00038 -0.00073 -0.02621 D65 -0.00253 0.00000 -0.00004 0.00004 0.00001 -0.00252 D66 3.13726 -0.00001 -0.00001 -0.00031 -0.00032 3.13694 D67 0.00081 0.00000 0.00002 0.00022 0.00023 0.00104 D68 -3.13835 0.00000 -0.00003 0.00022 0.00018 -3.13816 D69 3.13736 0.00001 0.00014 0.00015 0.00029 3.13765 D70 -0.00180 0.00001 0.00009 0.00015 0.00024 -0.00156 D71 -0.00080 0.00000 -0.00004 -0.00010 -0.00015 -0.00095 D72 -3.14112 0.00000 -0.00003 -0.00003 -0.00006 -3.14118 D73 3.13835 0.00000 0.00000 -0.00010 -0.00010 3.13826 D74 -0.00196 0.00000 0.00002 -0.00003 -0.00001 -0.00197 D75 -0.00086 0.00000 0.00003 -0.00004 0.00000 -0.00086 D76 -3.14043 0.00000 -0.00001 0.00018 0.00017 -3.14026 D77 3.13945 0.00000 0.00002 -0.00011 -0.00009 3.13936 D78 -0.00012 0.00000 -0.00002 0.00011 0.00009 -0.00004 D79 0.00259 0.00000 0.00001 0.00006 0.00007 0.00266 D80 -3.13721 0.00001 -0.00002 0.00041 0.00039 -3.13682 D81 -3.14102 0.00000 0.00005 -0.00015 -0.00010 -3.14112 D82 0.00236 0.00000 0.00002 0.00020 0.00022 0.00258 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.034904 0.001800 NO RMS Displacement 0.007603 0.001200 NO Predicted change in Energy=-1.389717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373676 0.435661 -0.154202 2 6 0 1.605635 0.619810 0.341177 3 6 0 2.145109 0.427334 1.748798 4 1 0 3.115036 0.948434 1.762227 5 6 0 2.408568 -1.054653 2.098916 6 1 0 3.058574 -1.527750 1.352582 7 1 0 2.895615 -1.152661 3.076634 8 1 0 1.476471 -1.630081 2.127968 9 14 0 1.292723 1.401011 3.182549 10 6 0 -0.206609 0.552213 3.978640 11 1 0 -0.405029 0.996611 4.961531 12 1 0 -1.110861 0.679975 3.375651 13 1 0 -0.055433 -0.523228 4.128455 14 6 0 0.788558 3.118055 2.565414 15 1 0 0.349181 3.712983 3.374632 16 1 0 1.643576 3.678258 2.168975 17 1 0 0.050535 3.037775 1.759620 18 6 0 2.630684 1.586570 4.520383 19 6 0 3.705164 2.479349 4.342221 20 6 0 4.712569 2.613852 5.298234 21 6 0 4.671273 1.850916 6.467026 22 6 0 3.618430 0.958281 6.669881 23 6 0 2.613404 0.832285 5.707911 24 1 0 1.801302 0.132550 5.892283 25 1 0 3.577628 0.361113 7.577665 26 1 0 5.453935 1.952951 7.214556 27 1 0 5.527771 3.314252 5.133365 28 1 0 3.758809 3.088485 3.441415 29 6 0 -0.837791 -0.130759 0.531815 30 1 0 -1.634900 0.620183 0.630301 31 1 0 -1.260334 -0.953880 -0.059739 32 1 0 -0.615281 -0.519741 1.527176 33 1 0 0.227492 0.676198 -1.208166 34 1 0 2.339103 1.014295 -0.364432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340536 0.000000 3 C 2.599895 1.519696 0.000000 4 H 3.383887 2.098968 1.101129 0.000000 5 C 3.382065 2.556986 1.545407 2.150538 0.000000 6 H 3.651583 2.783161 2.194029 2.510475 1.096970 7 H 4.395594 3.505485 2.196086 2.488054 1.096701 8 H 3.269823 2.875989 2.196316 3.076914 1.095795 9 Si 3.593112 2.963373 1.931385 2.354350 2.906829 10 C 4.175009 4.064472 3.243203 4.012830 3.599241 11 H 5.204976 5.052962 4.141127 4.756967 4.507614 12 H 3.837109 4.073205 3.648536 4.531381 4.126181 13 H 4.409621 4.290589 3.377680 4.220983 3.236162 14 C 3.842353 3.443264 3.122029 3.280985 4.500394 15 H 4.816027 4.510903 4.082178 4.229958 5.347793 16 H 4.186196 3.563199 3.316111 3.127712 4.794849 17 H 3.246249 3.205755 3.346902 3.708978 4.735336 18 C 5.316995 4.410342 3.043238 2.872149 3.590112 19 C 5.957625 4.886128 3.656552 3.057502 4.382094 20 C 7.300656 6.180748 4.896040 4.222449 5.385350 21 C 8.019536 6.959869 5.538029 5.037011 5.713366 22 C 7.574277 6.649692 5.164266 4.933414 5.139007 23 C 6.287930 5.464666 4.007226 3.979139 4.077663 24 H 6.220127 5.575884 4.168161 4.410094 4.020927 25 H 8.369745 7.504827 6.002681 5.863297 5.778216 26 H 9.077985 7.989369 6.568893 6.017258 6.670062 27 H 7.925235 6.753386 5.588559 4.773150 6.166413 28 H 5.605807 4.510210 3.542698 2.795342 4.559721 29 C 1.503032 2.563207 3.269588 4.278249 3.721321 30 H 2.164225 3.253408 3.946732 4.893966 4.616443 31 H 2.147030 3.294088 4.095803 5.107076 4.258026 32 H 2.172065 2.763629 2.926743 4.015726 3.123569 33 H 1.090902 2.074348 3.533104 4.151536 4.323162 34 H 2.059592 1.091549 2.201795 2.264749 3.217679 6 7 8 9 10 6 H 0.000000 7 H 1.771892 0.000000 8 H 1.764864 1.772531 0.000000 9 Si 3.878743 3.016906 3.214564 0.000000 10 C 4.678017 3.652944 3.319661 1.897951 0.000000 11 H 5.602987 4.366515 4.297515 2.492124 1.096785 12 H 5.133327 4.415859 3.686103 2.516823 1.094345 13 H 4.290871 3.195496 2.752054 2.532777 1.096299 14 C 5.311068 4.789577 4.817611 1.892955 3.093721 15 H 6.236568 5.499784 5.601186 2.504473 3.265608 16 H 5.456303 5.072399 5.311127 2.517198 4.058353 17 H 5.482517 5.233427 4.894675 2.499351 3.341884 18 C 4.462852 3.107730 4.171655 1.901151 3.068162 19 C 5.041117 3.930468 5.172756 2.885745 4.375844 20 C 5.954556 4.735341 6.207567 4.200292 5.494543 21 C 6.338274 4.865100 6.414946 4.733371 5.627826 22 C 5.896394 4.229653 5.649477 4.215022 4.694528 23 C 4.973613 3.308062 4.491309 2.906046 3.319834 24 H 4.994618 3.282859 4.169227 3.034848 2.805326 25 H 6.526015 4.797492 6.170811 5.061543 5.225892 26 H 7.226049 5.771675 7.384560 5.820430 6.668957 27 H 6.620895 5.577787 7.063418 5.040020 6.468799 28 H 5.114996 4.343443 5.403617 2.999360 4.737703 29 C 4.219822 4.632353 3.186137 3.729852 3.570075 30 H 5.211910 5.445464 4.121568 3.961646 3.640880 31 H 4.580059 5.210399 3.568390 4.751425 4.437021 32 H 3.813631 3.889447 2.443201 3.173330 2.706616 33 H 4.407929 5.368716 4.243660 4.575854 5.206416 34 H 3.150837 4.104430 3.734825 3.718270 5.055338 11 12 13 14 15 11 H 0.000000 12 H 1.764504 0.000000 13 H 1.768091 1.768712 0.000000 14 C 3.415634 3.195076 4.051464 0.000000 15 H 3.235083 3.366135 4.321742 1.096278 0.000000 16 H 4.380227 4.246492 4.937477 1.096379 1.769257 17 H 3.824412 3.085388 4.278242 1.095640 1.775770 18 C 3.123815 4.016403 3.438035 3.092051 3.322595 19 C 4.413133 5.231262 4.816975 3.474417 3.704147 20 C 5.377607 6.430284 5.826105 4.808366 4.893618 21 C 5.363319 6.660389 5.783357 5.648335 5.631223 22 C 4.371287 5.770234 4.706483 5.433181 5.397689 23 C 3.113683 4.396907 3.384492 4.293029 4.343883 24 H 2.545741 3.887648 2.643596 4.583334 4.611586 25 H 4.807241 6.304009 5.087066 6.364142 6.270837 26 H 6.349659 7.710656 6.782966 6.688627 6.625802 27 H 6.371743 7.355298 6.848961 5.393793 5.483605 28 H 4.901453 5.433133 5.297635 3.096877 3.466991 29 C 4.591365 2.969723 3.701612 4.163571 4.925938 30 H 4.518168 2.795557 4.004896 3.982107 4.586212 31 H 5.454275 3.807062 4.379294 5.260232 6.013739 32 H 3.760096 2.258710 2.660844 4.035128 4.717969 33 H 6.210307 4.775204 5.477060 4.529609 5.498991 34 H 5.991366 5.099240 5.318253 3.926066 5.022281 16 17 18 19 20 16 H 0.000000 17 H 1.765097 0.000000 18 C 3.298282 4.047837 0.000000 19 C 3.226535 4.509765 1.408298 0.000000 20 C 4.510426 5.868225 2.448388 1.395320 0.000000 21 C 5.565911 6.702203 2.832543 2.417249 1.396371 22 C 5.617516 6.415983 2.447597 2.781937 2.412359 23 C 4.643727 5.198219 1.406935 2.402055 2.783579 24 H 5.143923 5.346440 2.164292 3.396299 3.871077 25 H 6.633094 7.311262 3.427159 3.869275 3.399814 26 H 6.553885 7.754348 3.919636 3.403764 2.158403 27 H 4.899702 6.438843 3.428373 2.155196 1.087334 28 H 2.537942 4.072137 2.166238 1.088749 2.140726 29 C 4.831779 3.512298 5.557717 6.478448 7.813970 30 H 4.740016 3.156074 5.853363 6.763958 8.127403 31 H 5.903945 4.578401 6.524679 7.471310 8.781353 32 H 4.810149 3.626742 4.892047 5.965338 7.240599 33 H 4.735265 3.796855 6.278565 6.793551 8.136563 34 H 3.741472 3.720700 4.926859 5.115182 6.344896 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.418406 1.396903 0.000000 24 H 3.394090 2.142066 1.087719 0.000000 25 H 2.156175 1.087357 2.155855 2.459286 0.000000 26 H 1.087094 2.157573 3.405068 4.289988 2.487233 27 H 2.157218 3.399569 3.870891 4.958403 4.301010 28 H 3.393889 3.870461 3.396968 4.310005 4.957817 29 C 8.336878 7.662882 6.295249 5.980698 8.329577 30 H 8.680431 8.011761 6.623836 6.303469 8.689271 31 H 9.254702 8.529155 7.173703 6.780893 9.135919 32 H 7.613789 6.823216 5.452607 5.031850 7.413825 33 H 8.946268 8.581471 7.317722 7.293065 9.408161 34 H 7.266896 7.149922 6.081260 6.341387 8.064583 26 27 28 29 30 26 H 0.000000 27 H 2.487961 0.000000 28 H 4.289462 2.458229 0.000000 29 C 9.412050 8.576872 6.321237 0.000000 30 H 9.766283 8.879158 6.564068 1.099544 0.000000 31 H 10.317289 9.553201 7.334208 1.098184 1.759013 32 H 8.677320 8.089573 5.984670 1.091586 1.772973 33 H 9.994401 8.675673 6.317273 2.193978 2.617556 34 H 8.247686 6.758933 4.560955 3.493861 4.115522 31 32 33 34 31 H 0.000000 32 H 1.767164 0.000000 33 H 2.487904 3.102037 0.000000 34 H 4.113697 3.828817 2.298934 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1986701 0.3305501 0.3276555 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4837066169 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.001429 -0.001567 0.000339 Rot= 1.000000 0.000028 -0.000011 -0.000180 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) = -796.932564154 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 0.001058454 -0.004485569 -0.001013313 2 6 -0.001296278 0.006291951 0.001347290 3 6 -0.001811709 0.001868151 0.000991474 4 1 0.002038834 -0.003773551 -0.001293179 5 6 0.000013189 -0.000006703 0.000006314 6 1 -0.000000692 0.000001813 0.000003563 7 1 0.000002933 0.000010022 -0.000001460 8 1 0.000025889 0.000004299 0.000011824 9 14 -0.000008425 0.000025146 -0.000016844 10 6 -0.000023303 -0.000036080 0.000027723 11 1 -0.000007426 0.000006629 -0.000014919 12 1 -0.000002532 0.000002611 -0.000008190 13 1 0.000005994 0.000008629 -0.000006178 14 6 0.000026765 -0.000014079 0.000002120 15 1 -0.000008854 0.000004161 -0.000005326 16 1 -0.000001195 0.000000874 -0.000004582 17 1 -0.000005961 0.000008361 -0.000005253 18 6 0.000012941 0.000011826 0.000003006 19 6 0.000011158 0.000010403 0.000003605 20 6 -0.000003141 -0.000001947 -0.000010459 21 6 -0.000004946 0.000005980 -0.000000880 22 6 -0.000003872 0.000006005 0.000004207 23 6 -0.000011157 0.000000751 0.000000669 24 1 0.000010674 0.000005816 -0.000001313 25 1 0.000004921 0.000005900 0.000001171 26 1 -0.000000234 0.000005377 -0.000000422 27 1 0.000000894 0.000003618 0.000005316 28 1 -0.000000531 -0.000011467 -0.000005098 29 6 0.000026144 0.000029060 0.000018610 30 1 -0.000006505 0.000001651 -0.000008354 31 1 -0.000006116 -0.000014894 -0.000001981 32 1 -0.000019954 0.000014252 -0.000022521 33 1 0.000002250 0.000001603 0.000003968 34 1 -0.000018207 0.000009401 -0.000010588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291951 RMS 0.000955826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003483427 RMS 0.000420764 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= -1.44D-06 DEPred=-1.39D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.3340D+00 1.0168D-01 Trust test= 1.04D+00 RLast= 3.39D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00073 0.00117 0.00175 0.00208 0.00234 Eigenvalues --- 0.00269 0.01031 0.01301 0.01908 0.01996 Eigenvalues --- 0.02091 0.02136 0.02159 0.02262 0.02362 Eigenvalues --- 0.02374 0.02490 0.02596 0.02794 0.03016 Eigenvalues --- 0.03351 0.03559 0.03881 0.04376 0.04610 Eigenvalues --- 0.05061 0.05109 0.05320 0.05406 0.05607 Eigenvalues --- 0.06801 0.07164 0.08229 0.09023 0.11312 Eigenvalues --- 0.12156 0.12694 0.13227 0.13430 0.14117 Eigenvalues --- 0.14482 0.14760 0.14908 0.15068 0.15448 Eigenvalues --- 0.15593 0.15916 0.15944 0.15991 0.16053 Eigenvalues --- 0.16088 0.16384 0.16464 0.16580 0.17065 Eigenvalues --- 0.17643 0.18670 0.19407 0.19777 0.20082 Eigenvalues --- 0.20327 0.21975 0.22007 0.23217 0.28237 Eigenvalues --- 0.28534 0.32582 0.33592 0.33704 0.33798 Eigenvalues --- 0.33839 0.33972 0.34044 0.34084 0.34160 Eigenvalues --- 0.34215 0.34250 0.34369 0.34565 0.34670 Eigenvalues --- 0.34749 0.34963 0.35117 0.35129 0.35141 Eigenvalues --- 0.35159 0.35212 0.36682 0.41432 0.41605 Eigenvalues --- 0.44105 0.45541 0.45729 0.46657 0.60790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.07976033D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00559 0.02790 -0.03349 Iteration 1 RMS(Cart)= 0.00276681 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53325 0.00002 0.00000 0.00001 0.00001 2.53326 R2 2.84032 -0.00002 0.00002 -0.00012 -0.00010 2.84022 R3 2.06151 0.00000 0.00000 0.00001 0.00001 2.06151 R4 2.87181 0.00005 -0.00002 0.00010 0.00008 2.87189 R5 2.06273 0.00000 0.00000 -0.00001 -0.00001 2.06272 R6 2.08083 -0.00001 0.00000 0.00002 0.00003 2.08086 R7 2.92040 0.00000 -0.00001 -0.00009 -0.00010 2.92030 R8 3.64979 0.00000 -0.00001 -0.00002 -0.00003 3.64975 R9 2.07297 0.00000 0.00000 0.00001 0.00002 2.07299 R10 2.07246 0.00000 0.00000 -0.00003 -0.00003 2.07244 R11 2.07075 -0.00002 -0.00001 -0.00003 -0.00003 2.07072 R12 3.58661 0.00003 0.00000 0.00013 0.00013 3.58674 R13 3.57717 0.00000 0.00001 0.00002 0.00003 3.57720 R14 3.59265 0.00002 -0.00002 0.00007 0.00005 3.59270 R15 2.07262 -0.00001 0.00000 -0.00003 -0.00003 2.07259 R16 2.06801 0.00001 0.00001 0.00001 0.00001 2.06802 R17 2.07171 -0.00001 0.00000 -0.00002 -0.00003 2.07168 R18 2.07167 0.00000 0.00000 0.00002 0.00002 2.07169 R19 2.07186 0.00000 0.00000 0.00001 0.00001 2.07187 R20 2.07046 0.00001 0.00000 0.00001 0.00001 2.07047 R21 2.66130 0.00001 0.00000 0.00003 0.00003 2.66133 R22 2.65872 0.00000 0.00000 -0.00003 -0.00003 2.65869 R23 2.63677 0.00000 0.00000 -0.00003 -0.00002 2.63675 R24 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R25 2.63876 0.00000 0.00000 0.00001 0.00001 2.63877 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63644 0.00000 0.00000 -0.00003 -0.00002 2.63642 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63976 0.00000 0.00000 0.00003 0.00002 2.63979 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05549 -0.00001 0.00000 -0.00003 -0.00003 2.05546 R32 2.07784 0.00001 0.00000 0.00002 0.00002 2.07786 R33 2.07527 0.00001 -0.00001 0.00006 0.00005 2.07532 R34 2.06280 -0.00003 0.00002 -0.00008 -0.00005 2.06274 A1 2.24444 0.00007 0.00002 0.00025 0.00027 2.24471 A2 2.03743 -0.00004 -0.00001 -0.00013 -0.00014 2.03730 A3 1.99990 -0.00003 -0.00001 -0.00009 -0.00010 1.99980 A4 2.27986 0.00008 0.00000 0.00017 0.00016 2.28002 A5 2.01340 0.00002 0.00005 -0.00019 -0.00015 2.01325 A6 1.98886 -0.00003 -0.00003 0.00002 -0.00001 1.98885 A7 1.83801 0.00003 0.00001 -0.00020 -0.00018 1.83783 A8 1.97341 -0.00033 -0.00011 0.00026 0.00015 1.97356 A9 2.05678 0.00037 0.00003 -0.00012 -0.00010 2.05668 A10 1.87642 -0.00125 -0.00008 -0.00014 -0.00021 1.87621 A11 1.71239 0.00122 0.00016 -0.00020 -0.00004 1.71235 A12 1.97197 -0.00003 0.00002 0.00025 0.00027 1.97225 A13 1.93955 -0.00001 0.00000 -0.00003 -0.00004 1.93952 A14 1.94269 -0.00002 0.00004 -0.00014 -0.00010 1.94259 A15 1.94397 0.00002 -0.00004 0.00015 0.00012 1.94408 A16 1.88058 0.00001 -0.00001 0.00003 0.00002 1.88060 A17 1.87087 0.00000 0.00000 0.00001 0.00000 1.87088 A18 1.88304 0.00000 0.00002 -0.00002 0.00000 1.88304 A19 2.02034 -0.00002 -0.00009 -0.00001 -0.00009 2.02025 A20 1.91008 0.00000 0.00001 -0.00014 -0.00013 1.90995 A21 1.83485 0.00000 0.00001 -0.00004 -0.00003 1.83482 A22 1.90923 0.00001 -0.00004 0.00021 0.00017 1.90940 A23 1.88015 0.00002 0.00006 0.00024 0.00031 1.88045 A24 1.90532 -0.00001 0.00005 -0.00029 -0.00024 1.90508 A25 1.91516 0.00001 0.00004 0.00017 0.00022 1.91538 A26 1.94918 -0.00001 -0.00010 -0.00015 -0.00024 1.94894 A27 1.96827 -0.00001 0.00006 -0.00016 -0.00010 1.96817 A28 1.87234 0.00000 -0.00001 -0.00009 -0.00010 1.87224 A29 1.87544 0.00001 0.00000 0.00016 0.00016 1.87561 A30 1.87944 0.00001 0.00001 0.00007 0.00008 1.87952 A31 1.93729 0.00000 0.00000 -0.00004 -0.00004 1.93725 A32 1.95374 0.00000 0.00003 -0.00020 -0.00017 1.95357 A33 1.93126 0.00001 -0.00004 0.00033 0.00029 1.93155 A34 1.87777 0.00000 0.00000 -0.00006 -0.00006 1.87772 A35 1.88880 -0.00001 0.00000 -0.00010 -0.00009 1.88870 A36 1.87215 -0.00001 0.00001 0.00005 0.00006 1.87222 A37 2.10574 0.00000 -0.00001 -0.00017 -0.00017 2.10557 A38 2.13292 0.00000 0.00000 0.00016 0.00016 2.13309 A39 2.04431 0.00000 0.00000 0.00001 0.00001 2.04433 A40 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A41 2.09087 -0.00001 0.00000 -0.00005 -0.00005 2.09082 A42 2.06846 0.00001 0.00001 0.00004 0.00005 2.06851 A43 2.09378 0.00000 0.00000 -0.00002 -0.00002 2.09377 A44 2.09382 0.00001 0.00000 0.00006 0.00006 2.09387 A45 2.09558 -0.00001 0.00000 -0.00004 -0.00004 2.09554 A46 2.08702 0.00000 0.00000 0.00002 0.00002 2.08704 A47 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09785 A48 2.09831 0.00000 0.00000 -0.00001 0.00000 2.09830 A49 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09565 0.00000 0.00000 -0.00004 -0.00004 2.09561 A51 2.09253 0.00001 0.00000 0.00004 0.00004 2.09257 A52 2.12241 0.00000 0.00000 -0.00001 -0.00002 2.12239 A53 2.09108 0.00000 -0.00001 0.00001 0.00000 2.09108 A54 2.06969 0.00000 0.00001 0.00000 0.00001 2.06971 A55 1.94747 -0.00001 0.00000 -0.00014 -0.00014 1.94733 A56 1.92488 0.00000 0.00000 0.00006 0.00005 1.92493 A57 1.96728 0.00002 0.00005 0.00011 0.00017 1.96745 A58 1.85585 0.00000 -0.00001 -0.00007 -0.00007 1.85578 A59 1.88543 -0.00001 -0.00003 0.00005 0.00002 1.88545 A60 1.87813 -0.00001 -0.00002 -0.00002 -0.00004 1.87809 D1 -0.09402 0.00093 0.00024 0.00057 0.00081 -0.09321 D2 3.10084 -0.00086 -0.00010 0.00071 0.00061 3.10145 D3 3.10836 0.00091 0.00021 -0.00009 0.00012 3.10848 D4 0.02003 -0.00088 -0.00013 0.00005 -0.00007 0.01996 D5 2.01124 0.00000 -0.00004 0.00053 0.00049 2.01173 D6 -2.21341 -0.00001 -0.00005 0.00040 0.00034 -2.21306 D7 -0.11391 0.00000 -0.00004 0.00048 0.00044 -0.11347 D8 -1.19005 0.00002 -0.00002 0.00118 0.00116 -1.18889 D9 0.86849 0.00001 -0.00002 0.00104 0.00102 0.86950 D10 2.96799 0.00002 -0.00001 0.00113 0.00111 2.96910 D11 -2.87979 -0.00348 0.00000 0.00000 0.00000 -2.87979 D12 1.35948 -0.00182 0.00014 0.00014 0.00029 1.35977 D13 -0.99372 -0.00180 0.00021 -0.00043 -0.00021 -0.99393 D14 0.20914 -0.00171 0.00034 -0.00015 0.00019 0.20932 D15 -1.83478 -0.00005 0.00048 0.00000 0.00048 -1.83430 D16 2.09521 -0.00003 0.00055 -0.00057 -0.00002 2.09519 D17 0.93957 -0.00037 0.00006 -0.00109 -0.00103 0.93854 D18 3.03574 -0.00037 0.00007 -0.00117 -0.00110 3.03464 D19 -1.14516 -0.00037 0.00009 -0.00118 -0.00109 -1.14625 D20 -1.08161 0.00056 0.00016 -0.00092 -0.00076 -1.08237 D21 1.01456 0.00055 0.00016 -0.00099 -0.00082 1.01373 D22 3.11684 0.00055 0.00019 -0.00100 -0.00081 3.11603 D23 -2.95141 -0.00019 0.00000 -0.00073 -0.00072 -2.95214 D24 -0.85525 -0.00019 0.00001 -0.00080 -0.00079 -0.85604 D25 1.24704 -0.00019 0.00003 -0.00081 -0.00078 1.24625 D26 1.52275 -0.00037 0.00003 -0.00096 -0.00093 1.52182 D27 -0.64389 -0.00037 0.00014 -0.00113 -0.00098 -0.64487 D28 -2.68828 -0.00036 0.00007 -0.00069 -0.00062 -2.68891 D29 -2.80315 0.00057 0.00016 -0.00136 -0.00121 -2.80435 D30 1.31340 0.00057 0.00027 -0.00153 -0.00126 1.31214 D31 -0.73100 0.00058 0.00020 -0.00109 -0.00090 -0.73190 D32 -0.83106 -0.00022 0.00016 -0.00153 -0.00137 -0.83243 D33 -2.99769 -0.00023 0.00027 -0.00170 -0.00143 -2.99912 D34 1.24110 -0.00021 0.00020 -0.00127 -0.00107 1.24003 D35 2.81391 0.00001 -0.00034 0.00132 0.00098 2.81489 D36 -1.39540 0.00000 -0.00039 0.00123 0.00084 -1.39456 D37 0.72392 0.00000 -0.00041 0.00109 0.00068 0.72460 D38 -1.30219 0.00001 -0.00042 0.00130 0.00088 -1.30131 D39 0.77168 0.00000 -0.00047 0.00121 0.00074 0.77242 D40 2.89100 0.00000 -0.00049 0.00108 0.00059 2.89159 D41 0.76687 0.00000 -0.00035 0.00121 0.00086 0.76773 D42 2.84075 0.00000 -0.00040 0.00111 0.00072 2.84146 D43 -1.32312 0.00000 -0.00042 0.00098 0.00056 -1.32255 D44 -3.08930 -0.00001 -0.00014 -0.00067 -0.00081 -3.09011 D45 -0.99078 -0.00001 -0.00012 -0.00090 -0.00102 -0.99180 D46 1.09649 0.00000 -0.00012 -0.00074 -0.00086 1.09564 D47 0.96354 0.00001 -0.00001 -0.00071 -0.00072 0.96281 D48 3.06206 0.00001 0.00001 -0.00095 -0.00094 3.06112 D49 -1.13386 0.00001 0.00001 -0.00078 -0.00077 -1.13463 D50 -1.08980 -0.00001 -0.00009 -0.00096 -0.00105 -1.09085 D51 1.00872 -0.00001 -0.00007 -0.00119 -0.00126 1.00746 D52 3.09599 -0.00001 -0.00007 -0.00103 -0.00110 3.09490 D53 1.27247 0.00000 0.00009 -0.00415 -0.00405 1.26841 D54 -1.84683 0.00000 0.00019 -0.00432 -0.00413 -1.85097 D55 -2.84674 -0.00001 0.00004 -0.00405 -0.00402 -2.85075 D56 0.31715 -0.00001 0.00013 -0.00422 -0.00409 0.31306 D57 -0.77517 0.00000 0.00005 -0.00382 -0.00377 -0.77894 D58 2.38872 0.00000 0.00015 -0.00400 -0.00385 2.38487 D59 -3.11973 0.00000 0.00010 -0.00031 -0.00021 -3.11995 D60 0.02691 0.00000 0.00006 -0.00044 -0.00038 0.02654 D61 0.00067 0.00000 0.00001 -0.00014 -0.00014 0.00053 D62 -3.13587 -0.00001 -0.00003 -0.00027 -0.00030 -3.13618 D63 3.11752 0.00000 -0.00010 0.00031 0.00021 3.11774 D64 -0.02621 0.00000 -0.00010 0.00046 0.00036 -0.02585 D65 -0.00252 0.00000 -0.00001 0.00015 0.00014 -0.00238 D66 3.13694 0.00000 0.00000 0.00029 0.00029 3.13722 D67 0.00104 0.00000 0.00001 0.00002 0.00003 0.00107 D68 -3.13816 0.00000 -0.00001 0.00006 0.00005 -3.13812 D69 3.13765 0.00000 0.00004 0.00015 0.00019 3.13784 D70 -0.00156 0.00000 0.00003 0.00018 0.00021 -0.00135 D71 -0.00095 0.00000 -0.00001 0.00010 0.00009 -0.00086 D72 -3.14118 0.00000 -0.00001 -0.00002 -0.00003 -3.14121 D73 3.13826 0.00000 0.00000 0.00007 0.00007 3.13832 D74 -0.00197 0.00000 0.00000 -0.00006 -0.00005 -0.00202 D75 -0.00086 0.00000 0.00001 -0.00009 -0.00009 -0.00095 D76 -3.14026 0.00000 0.00000 -0.00017 -0.00017 -3.14043 D77 3.13936 0.00000 0.00000 0.00003 0.00003 3.13939 D78 -0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00009 D79 0.00266 0.00000 0.00000 -0.00003 -0.00003 0.00263 D80 -3.13682 0.00000 0.00000 -0.00017 -0.00018 -3.13700 D81 -3.14112 0.00000 0.00001 0.00004 0.00006 -3.14107 D82 0.00258 0.00000 0.00001 -0.00010 -0.00009 0.00249 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011015 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-2.390449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372902 0.435703 -0.154010 2 6 0 1.604811 0.620928 0.341110 3 6 0 2.145134 0.428396 1.748446 4 1 0 3.114477 0.950621 1.761494 5 6 0 2.410836 -1.053313 2.097822 6 1 0 3.060382 -1.525420 1.350449 7 1 0 2.899401 -1.150864 3.074812 8 1 0 1.479541 -1.629942 2.128103 9 14 0 1.292419 1.400809 3.182833 10 6 0 -0.206808 0.550904 3.978109 11 1 0 -0.406268 0.994988 4.960913 12 1 0 -1.110712 0.678297 3.374508 13 1 0 -0.054965 -0.524463 4.127675 14 6 0 0.788065 3.118185 2.566727 15 1 0 0.347722 3.712200 3.376104 16 1 0 1.643347 3.679035 2.171759 17 1 0 0.050811 3.038600 1.760154 18 6 0 2.630455 1.586165 4.520655 19 6 0 3.707050 2.476035 4.340580 20 6 0 4.714472 2.610616 5.296546 21 6 0 4.671076 1.850668 6.467214 22 6 0 3.616207 0.960871 6.671924 23 6 0 2.611167 0.834772 5.709963 24 1 0 1.797558 0.137179 5.895704 25 1 0 3.573903 0.365954 7.581115 26 1 0 5.453765 1.952752 7.214712 27 1 0 5.531330 3.308743 5.130243 28 1 0 3.762396 3.082656 3.438183 29 6 0 -0.838181 -0.131414 0.531996 30 1 0 -1.635924 0.618966 0.629782 31 1 0 -1.259960 -0.955188 -0.059245 32 1 0 -0.615742 -0.519705 1.527611 33 1 0 0.226330 0.676536 -1.207856 34 1 0 2.337588 1.016371 -0.364676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340542 0.000000 3 C 2.600039 1.519741 0.000000 4 H 3.383863 2.098875 1.101142 0.000000 5 C 3.382468 2.557106 1.545355 2.150344 0.000000 6 H 3.651295 2.782852 2.193965 2.510511 1.096979 7 H 4.396099 3.505473 2.195958 2.487429 1.096687 8 H 3.271021 2.876708 2.196340 3.076804 1.095777 9 Si 3.593252 2.963307 1.931366 2.354309 2.907030 10 C 4.174176 4.063819 3.243152 4.012990 3.600146 11 H 5.204070 5.052419 4.141331 4.757509 4.508758 12 H 3.835415 4.071715 3.647885 4.530805 4.126705 13 H 4.408834 4.290087 3.377737 4.221380 3.237308 14 C 3.843238 3.443361 3.121887 3.280079 4.500516 15 H 4.816407 4.510812 4.082074 4.229447 5.347949 16 H 4.188369 3.564376 3.316268 3.126785 4.794749 17 H 3.246974 3.205267 3.346564 3.707520 4.735767 18 C 5.317199 4.410467 3.043206 2.872484 3.589595 19 C 5.956580 4.884321 3.653979 3.054459 4.377948 20 C 7.299866 6.179417 4.894138 4.220445 5.381723 21 C 8.019790 6.960129 5.538051 5.037548 5.712563 22 C 7.575501 6.651352 5.166064 4.936007 5.141232 23 C 6.289298 5.466540 4.009482 3.982104 4.080755 24 H 6.222363 5.578949 4.171974 4.414483 4.027069 25 H 8.371585 7.507330 6.005440 5.866933 5.782175 26 H 9.078253 7.989656 6.568924 6.017817 6.669214 27 H 7.923829 6.751125 5.585630 4.769736 6.161216 28 H 5.603470 4.506344 3.537773 2.788666 4.552968 29 C 1.502980 2.563331 3.270063 4.278548 3.722609 30 H 2.164093 3.253567 3.947674 4.894596 4.618216 31 H 2.147044 3.294137 4.095939 5.107142 4.258792 32 H 2.172112 2.763998 2.927474 4.016354 3.125708 33 H 1.090906 2.074270 3.533144 4.151331 4.323419 34 H 2.059501 1.091545 2.201826 2.264614 3.217585 6 7 8 9 10 6 H 0.000000 7 H 1.771902 0.000000 8 H 1.764859 1.772506 0.000000 9 Si 3.878936 3.017466 3.214486 0.000000 10 C 4.678702 3.655201 3.319998 1.898021 0.000000 11 H 5.604067 4.369154 4.297831 2.492347 1.096768 12 H 5.133343 4.417766 3.686584 2.516704 1.094351 13 H 4.291886 3.198309 2.752287 2.532754 1.096285 14 C 5.310915 4.789642 4.818219 1.892970 3.093978 15 H 6.236543 5.500113 5.601518 2.504463 3.265533 16 H 5.456088 5.071598 5.311683 2.517088 4.058470 17 H 5.482304 5.233966 4.896115 2.499593 3.342802 18 C 4.462847 3.107108 4.170402 1.901175 3.068580 19 C 5.036934 3.925412 5.168742 2.885643 4.376734 20 C 5.951007 4.730677 6.203719 4.200222 5.495423 21 C 6.338264 4.863786 6.413145 4.733377 5.628391 22 C 5.899888 4.232310 5.650130 4.215127 4.694695 23 C 4.977717 3.312076 4.492785 2.906180 3.319772 24 H 5.001830 3.290979 4.173568 3.035061 2.804607 25 H 6.531631 4.802339 6.172949 5.061718 5.225862 26 H 7.226032 5.770267 7.382665 5.820438 6.669548 27 H 6.615252 5.571350 7.058360 5.039939 6.469877 28 H 5.107428 4.335838 5.397806 2.999100 4.738762 29 C 4.220417 4.634082 3.188257 3.730161 3.569297 30 H 5.212777 5.447903 4.124158 3.962895 3.641195 31 H 4.580149 5.211611 3.569965 4.751466 4.435952 32 H 3.815330 3.892098 2.446105 3.173202 2.705249 33 H 4.407424 5.368980 4.244879 4.575944 5.205538 34 H 3.150363 4.103976 3.735393 3.718197 5.054739 11 12 13 14 15 11 H 0.000000 12 H 1.764431 0.000000 13 H 1.768172 1.768754 0.000000 14 C 3.415629 3.195453 4.051683 0.000000 15 H 3.234711 3.366245 4.321612 1.096289 0.000000 16 H 4.380001 4.246867 4.937536 1.096385 1.769235 17 H 3.824935 3.086472 4.279224 1.095645 1.775723 18 C 3.124900 4.016741 3.438120 3.091815 3.322784 19 C 4.415619 5.232207 4.816749 3.475541 3.707210 20 C 5.380044 6.431240 5.826020 4.808971 4.895926 21 C 5.364751 6.660957 5.783611 5.647847 5.631310 22 C 4.371387 5.770317 4.707115 5.431853 5.395853 23 C 3.113143 4.396728 3.385177 4.291574 4.341621 24 H 2.542935 3.886807 2.644908 4.581218 4.607730 25 H 4.806548 6.303865 5.088004 6.362371 6.267992 26 H 6.351134 7.711275 6.783252 6.688105 6.625877 27 H 6.374731 7.356532 6.848745 5.395042 5.487219 28 H 4.904571 5.434352 5.297070 3.099571 3.472777 29 C 4.590276 2.968127 3.700921 4.164696 4.926326 30 H 4.517980 2.795155 4.005261 3.984165 4.587508 31 H 5.452886 3.805418 4.378108 5.261416 6.014215 32 H 3.758422 2.256376 2.659854 4.035428 4.717437 33 H 6.209292 4.773442 5.476259 4.530416 5.499335 34 H 5.990918 5.097701 5.317865 3.925781 5.022001 16 17 18 19 20 16 H 0.000000 17 H 1.765148 0.000000 18 C 3.297241 4.047777 0.000000 19 C 3.226432 4.510340 1.408315 0.000000 20 C 4.509725 5.868473 2.448393 1.395307 0.000000 21 C 5.564261 6.701825 2.832523 2.417230 1.396376 22 C 5.615343 6.415177 2.447582 2.781931 2.412365 23 C 4.641702 5.197430 1.406918 2.402064 2.783599 24 H 5.141623 5.345292 2.164264 3.396295 3.871080 25 H 6.630588 7.310186 3.427160 3.869269 3.399803 26 H 6.552153 7.753915 3.919619 3.403744 2.158402 27 H 4.899607 6.439454 3.428403 2.155218 1.087335 28 H 2.539658 4.073523 2.166223 1.088748 2.140744 29 C 4.833873 3.513924 5.557959 6.477903 7.813553 30 H 4.742924 3.158708 5.854601 6.765064 8.128522 31 H 5.906149 4.580248 6.524514 7.470137 8.780278 32 H 4.811219 3.627658 4.891911 5.964376 7.239817 33 H 4.737587 3.797266 6.278780 6.792551 8.135805 34 H 3.742359 3.719363 4.927158 5.113265 6.343550 21 22 23 24 25 21 C 0.000000 22 C 1.395132 0.000000 23 C 2.418408 1.396916 0.000000 24 H 3.394080 2.142072 1.087702 0.000000 25 H 2.156140 1.087357 2.155890 2.459340 0.000000 26 H 1.087095 2.157560 3.405071 4.289982 2.487180 27 H 2.157200 3.399556 3.870912 4.958407 4.300966 28 H 3.393895 3.870455 3.396954 4.309969 4.957811 29 C 8.337108 7.663770 6.296258 5.982359 8.330903 30 H 8.681644 8.013068 6.625149 6.304827 8.690647 31 H 9.254441 8.529767 7.174493 6.782558 9.137108 32 H 7.613724 6.823889 5.453405 5.033463 7.415014 33 H 8.946566 8.582718 7.319065 7.295219 9.410033 34 H 7.267458 7.152041 6.083507 6.344837 8.067659 26 27 28 29 30 26 H 0.000000 27 H 2.487919 0.000000 28 H 4.289474 2.458314 0.000000 29 C 9.412281 8.576084 6.319927 0.000000 30 H 9.767496 8.880235 6.564963 1.099557 0.000000 31 H 10.317009 9.551623 7.332138 1.098211 1.758997 32 H 8.677274 8.088415 5.982924 1.091558 1.772975 33 H 9.994721 8.674274 6.314970 2.193868 2.616910 34 H 8.248302 6.756411 4.556462 3.493843 4.115297 31 32 33 34 31 H 0.000000 32 H 1.767137 0.000000 33 H 2.488151 3.102074 0.000000 34 H 4.113719 3.829156 2.298662 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1986636 0.3306052 0.3275798 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4707624567 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= -0.000275 0.000106 0.000123 Rot= 1.000000 0.000006 0.000005 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) = -796.932564390 A.U. after 7 cycles NFock= 7 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 0.001070814 -0.004432120 -0.001018031 2 6 -0.001308240 0.006251751 0.001359225 3 6 -0.001802006 0.001918427 0.000963987 4 1 0.002039801 -0.003762709 -0.001292383 5 6 0.000009423 -0.000015559 0.000001351 6 1 -0.000003102 0.000002816 0.000008110 7 1 -0.000000272 0.000006406 0.000006098 8 1 0.000007767 -0.000002650 0.000008320 9 14 -0.000010395 0.000007301 -0.000012230 10 6 -0.000005672 0.000004704 0.000000726 11 1 -0.000001027 0.000004458 -0.000000453 12 1 0.000000481 -0.000000055 0.000006670 13 1 0.000003352 0.000002116 0.000003639 14 6 0.000008291 -0.000006361 0.000003995 15 1 -0.000000456 0.000001333 -0.000004317 16 1 -0.000004116 -0.000002161 -0.000003778 17 1 -0.000000625 -0.000001804 -0.000005411 18 6 0.000009984 0.000001051 -0.000002572 19 6 0.000002816 -0.000001504 0.000003809 20 6 -0.000002695 0.000003833 -0.000006977 21 6 0.000000445 0.000003473 0.000000037 22 6 -0.000004583 0.000005093 0.000002601 23 6 -0.000001933 0.000002787 0.000004230 24 1 0.000003883 0.000003487 0.000001636 25 1 -0.000000538 0.000005369 0.000000441 26 1 -0.000001545 0.000006483 -0.000000483 27 1 -0.000000224 0.000002460 -0.000000466 28 1 -0.000001240 0.000003172 -0.000001490 29 6 -0.000001035 -0.000003768 0.000001869 30 1 0.000000909 -0.000003560 -0.000003313 31 1 0.000001627 -0.000005037 0.000000871 32 1 -0.000003983 0.000005181 -0.000018789 33 1 0.000001133 -0.000004021 0.000002103 34 1 -0.000007037 -0.000000390 -0.000009025 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251751 RMS 0.000951358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003495230 RMS 0.000422030 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= -2.35D-07 DEPred=-2.39D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.16D-02 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00084 0.00116 0.00181 0.00206 0.00234 Eigenvalues --- 0.00276 0.01058 0.01304 0.01859 0.01999 Eigenvalues --- 0.02096 0.02138 0.02162 0.02261 0.02365 Eigenvalues --- 0.02375 0.02491 0.02591 0.02771 0.03016 Eigenvalues --- 0.03363 0.03571 0.03886 0.04493 0.04637 Eigenvalues --- 0.05069 0.05128 0.05338 0.05398 0.05589 Eigenvalues --- 0.06763 0.07165 0.08152 0.08996 0.11306 Eigenvalues --- 0.12132 0.12546 0.12842 0.13329 0.13698 Eigenvalues --- 0.14260 0.14663 0.14846 0.15067 0.15437 Eigenvalues --- 0.15587 0.15890 0.15951 0.15991 0.16038 Eigenvalues --- 0.16096 0.16385 0.16473 0.16508 0.17011 Eigenvalues --- 0.17625 0.18642 0.18974 0.19744 0.20046 Eigenvalues --- 0.20329 0.21976 0.22007 0.23217 0.28270 Eigenvalues --- 0.28752 0.32576 0.33516 0.33701 0.33809 Eigenvalues --- 0.33891 0.33973 0.34040 0.34082 0.34119 Eigenvalues --- 0.34220 0.34279 0.34371 0.34546 0.34656 Eigenvalues --- 0.34748 0.34990 0.35116 0.35129 0.35140 Eigenvalues --- 0.35159 0.35209 0.36704 0.41423 0.41594 Eigenvalues --- 0.42873 0.45526 0.45725 0.46663 0.60284 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.01837591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07149 -0.01657 -0.08582 0.03090 Iteration 1 RMS(Cart)= 0.00088328 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53326 0.00002 0.00000 0.00001 0.00002 2.53327 R2 2.84022 -0.00001 -0.00004 -0.00001 -0.00004 2.84018 R3 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R4 2.87189 0.00004 0.00001 0.00003 0.00004 2.87194 R5 2.06272 0.00000 0.00000 0.00001 0.00000 2.06273 R6 2.08086 0.00000 0.00000 -0.00001 -0.00001 2.08085 R7 2.92030 0.00001 0.00000 0.00001 0.00001 2.92031 R8 3.64975 0.00001 0.00000 0.00001 0.00001 3.64977 R9 2.07299 -0.00001 0.00000 -0.00002 -0.00002 2.07297 R10 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R11 2.07072 -0.00001 0.00000 -0.00001 -0.00001 2.07071 R12 3.58674 0.00000 0.00002 0.00002 0.00004 3.58678 R13 3.57720 -0.00001 0.00000 -0.00003 -0.00003 3.57716 R14 3.59270 0.00001 0.00001 0.00007 0.00008 3.59278 R15 2.07259 0.00000 0.00000 -0.00001 -0.00001 2.07258 R16 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 R17 2.07168 0.00000 0.00000 0.00000 -0.00001 2.07167 R18 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R19 2.07187 0.00000 0.00000 -0.00001 -0.00001 2.07186 R20 2.07047 0.00000 0.00000 0.00001 0.00001 2.07048 R21 2.66133 0.00000 0.00000 -0.00001 -0.00001 2.66132 R22 2.65869 0.00000 0.00000 0.00003 0.00002 2.65871 R23 2.63675 0.00000 -0.00001 0.00001 0.00000 2.63675 R24 2.05744 0.00000 0.00000 0.00000 0.00000 2.05743 R25 2.63877 0.00000 0.00001 -0.00001 -0.00001 2.63876 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63642 0.00000 -0.00001 0.00001 0.00001 2.63642 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63979 0.00000 0.00001 -0.00002 -0.00001 2.63978 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R32 2.07786 0.00000 0.00001 -0.00001 0.00000 2.07786 R33 2.07532 0.00000 0.00001 0.00000 0.00002 2.07533 R34 2.06274 -0.00002 -0.00002 -0.00001 -0.00003 2.06271 A1 2.24471 0.00005 0.00003 0.00013 0.00016 2.24487 A2 2.03730 -0.00002 -0.00001 -0.00007 -0.00008 2.03721 A3 1.99980 -0.00002 -0.00001 -0.00006 -0.00007 1.99972 A4 2.28002 0.00009 0.00006 0.00012 0.00017 2.28019 A5 2.01325 0.00002 -0.00005 -0.00012 -0.00017 2.01308 A6 1.98885 -0.00004 -0.00001 0.00000 0.00000 1.98885 A7 1.83783 0.00003 -0.00003 0.00000 -0.00003 1.83780 A8 1.97356 -0.00036 0.00010 0.00011 0.00022 1.97377 A9 2.05668 0.00043 -0.00004 -0.00006 -0.00010 2.05658 A10 1.87621 -0.00123 0.00004 -0.00015 -0.00010 1.87611 A11 1.71235 0.00120 -0.00006 -0.00002 -0.00008 1.71227 A12 1.97225 -0.00006 -0.00004 0.00007 0.00003 1.97228 A13 1.93952 0.00000 -0.00001 -0.00001 -0.00002 1.93950 A14 1.94259 -0.00001 -0.00004 -0.00008 -0.00012 1.94247 A15 1.94408 0.00001 0.00005 0.00004 0.00009 1.94417 A16 1.88060 0.00000 0.00001 0.00001 0.00002 1.88062 A17 1.87088 0.00000 0.00000 0.00003 0.00003 1.87090 A18 1.88304 0.00000 -0.00001 0.00001 0.00000 1.88304 A19 2.02025 0.00001 -0.00004 0.00005 0.00001 2.02026 A20 1.90995 0.00000 0.00004 0.00000 0.00003 1.90999 A21 1.83482 0.00000 0.00002 0.00000 0.00002 1.83484 A22 1.90940 0.00000 0.00008 -0.00007 0.00001 1.90941 A23 1.88045 -0.00001 -0.00005 0.00002 -0.00003 1.88042 A24 1.90508 0.00000 -0.00005 0.00000 -0.00005 1.90503 A25 1.91538 0.00000 0.00000 -0.00004 -0.00005 1.91534 A26 1.94894 0.00001 0.00005 0.00000 0.00005 1.94899 A27 1.96817 0.00000 -0.00007 0.00001 -0.00006 1.96811 A28 1.87224 0.00000 -0.00001 0.00002 0.00001 1.87225 A29 1.87561 0.00000 0.00002 0.00002 0.00004 1.87565 A30 1.87952 0.00000 0.00001 0.00000 0.00001 1.87953 A31 1.93725 0.00000 0.00000 0.00001 0.00000 1.93725 A32 1.95357 0.00000 -0.00004 0.00009 0.00005 1.95363 A33 1.93155 0.00000 0.00006 -0.00004 0.00001 1.93157 A34 1.87772 0.00000 -0.00001 0.00002 0.00001 1.87773 A35 1.88870 0.00000 -0.00001 -0.00002 -0.00003 1.88867 A36 1.87222 0.00000 -0.00001 -0.00005 -0.00005 1.87217 A37 2.10557 0.00000 0.00002 0.00003 0.00004 2.10562 A38 2.13309 0.00000 -0.00002 -0.00002 -0.00004 2.13305 A39 2.04433 0.00000 0.00000 -0.00001 0.00000 2.04432 A40 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A41 2.09082 0.00000 -0.00001 0.00000 0.00000 2.09082 A42 2.06851 0.00000 0.00001 -0.00001 0.00000 2.06851 A43 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A44 2.09387 0.00000 0.00001 0.00001 0.00002 2.09389 A45 2.09554 0.00000 -0.00001 -0.00001 -0.00002 2.09553 A46 2.08704 0.00000 0.00000 0.00000 0.00001 2.08704 A47 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A48 2.09830 0.00000 0.00000 -0.00001 -0.00001 2.09830 A49 2.09500 0.00000 0.00000 0.00000 -0.00001 2.09499 A50 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A51 2.09257 0.00000 0.00000 0.00002 0.00002 2.09259 A52 2.12239 0.00000 0.00000 0.00000 0.00000 2.12239 A53 2.09108 0.00000 0.00001 0.00000 0.00000 2.09109 A54 2.06971 0.00000 -0.00001 0.00000 -0.00001 2.06970 A55 1.94733 0.00000 -0.00002 -0.00002 -0.00004 1.94728 A56 1.92493 0.00000 0.00002 -0.00001 0.00001 1.92494 A57 1.96745 0.00000 -0.00002 0.00006 0.00004 1.96749 A58 1.85578 0.00000 -0.00001 0.00000 -0.00001 1.85576 A59 1.88545 0.00000 0.00002 0.00000 0.00002 1.88547 A60 1.87809 0.00000 0.00001 -0.00003 -0.00002 1.87807 D1 -0.09321 0.00090 0.00006 0.00000 0.00006 -0.09315 D2 3.10145 -0.00090 0.00024 -0.00006 0.00018 3.10163 D3 3.10848 0.00090 -0.00010 0.00001 -0.00009 3.10839 D4 0.01996 -0.00090 0.00007 -0.00005 0.00003 0.01998 D5 2.01173 0.00000 -0.00011 0.00077 0.00066 2.01238 D6 -2.21306 0.00000 -0.00013 0.00075 0.00062 -2.21245 D7 -0.11347 0.00000 -0.00011 0.00074 0.00063 -0.11284 D8 -1.18889 0.00000 0.00005 0.00076 0.00081 -1.18808 D9 0.86950 0.00000 0.00003 0.00073 0.00077 0.87027 D10 2.96910 0.00000 0.00005 0.00073 0.00078 2.96988 D11 -2.87979 -0.00350 0.00000 0.00000 0.00000 -2.87980 D12 1.35977 -0.00184 -0.00009 0.00012 0.00003 1.35979 D13 -0.99393 -0.00181 -0.00011 -0.00006 -0.00016 -0.99409 D14 0.20932 -0.00172 -0.00018 0.00005 -0.00013 0.20920 D15 -1.83430 -0.00007 -0.00027 0.00017 -0.00010 -1.83440 D16 2.09519 -0.00004 -0.00028 0.00000 -0.00028 2.09491 D17 0.93854 -0.00038 -0.00019 0.00006 -0.00013 0.93841 D18 3.03464 -0.00038 -0.00021 0.00001 -0.00020 3.03444 D19 -1.14625 -0.00038 -0.00022 0.00000 -0.00022 -1.14647 D20 -1.08237 0.00056 -0.00024 0.00009 -0.00016 -1.08252 D21 1.01373 0.00055 -0.00027 0.00004 -0.00022 1.01351 D22 3.11603 0.00055 -0.00028 0.00004 -0.00024 3.11579 D23 -2.95214 -0.00017 -0.00018 0.00016 -0.00002 -2.95216 D24 -0.85604 -0.00018 -0.00020 0.00011 -0.00009 -0.85613 D25 1.24625 -0.00018 -0.00021 0.00011 -0.00011 1.24615 D26 1.52182 -0.00036 0.00026 0.00014 0.00040 1.52222 D27 -0.64487 -0.00037 0.00015 0.00020 0.00034 -0.64453 D28 -2.68891 -0.00037 0.00018 0.00019 0.00037 -2.68853 D29 -2.80435 0.00058 0.00017 0.00011 0.00028 -2.80408 D30 1.31214 0.00058 0.00006 0.00016 0.00022 1.31236 D31 -0.73190 0.00058 0.00010 0.00016 0.00026 -0.73164 D32 -0.83243 -0.00021 0.00018 -0.00005 0.00013 -0.83230 D33 -2.99912 -0.00021 0.00007 0.00001 0.00008 -2.99905 D34 1.24003 -0.00021 0.00010 0.00000 0.00011 1.24014 D35 2.81489 0.00000 -0.00014 0.00041 0.00027 2.81516 D36 -1.39456 0.00000 -0.00012 0.00040 0.00028 -1.39428 D37 0.72460 0.00000 -0.00012 0.00041 0.00030 0.72490 D38 -1.30131 0.00000 -0.00005 0.00038 0.00034 -1.30098 D39 0.77242 0.00000 -0.00003 0.00038 0.00035 0.77277 D40 2.89159 0.00000 -0.00003 0.00039 0.00036 2.89195 D41 0.76773 0.00000 -0.00010 0.00037 0.00027 0.76800 D42 2.84146 0.00000 -0.00008 0.00036 0.00028 2.84174 D43 -1.32255 0.00000 -0.00008 0.00037 0.00029 -1.32226 D44 -3.09011 0.00000 0.00004 0.00049 0.00053 -3.08958 D45 -0.99180 0.00001 0.00001 0.00058 0.00058 -0.99122 D46 1.09564 0.00000 0.00001 0.00054 0.00056 1.09619 D47 0.96281 -0.00001 0.00000 0.00048 0.00049 0.96330 D48 3.06112 -0.00001 -0.00003 0.00057 0.00054 3.06166 D49 -1.13463 -0.00001 -0.00002 0.00054 0.00051 -1.13411 D50 -1.09085 0.00000 0.00005 0.00049 0.00054 -1.09030 D51 1.00746 0.00000 0.00002 0.00058 0.00059 1.00806 D52 3.09490 0.00000 0.00003 0.00054 0.00057 3.09547 D53 1.26841 0.00000 -0.00021 0.00143 0.00122 1.26963 D54 -1.85097 0.00000 -0.00027 0.00141 0.00114 -1.84982 D55 -2.85075 0.00001 -0.00027 0.00149 0.00122 -2.84953 D56 0.31306 0.00001 -0.00034 0.00148 0.00114 0.31420 D57 -0.77894 0.00000 -0.00023 0.00143 0.00120 -0.77775 D58 2.38487 0.00000 -0.00030 0.00142 0.00112 2.38598 D59 -3.11995 0.00000 -0.00009 0.00001 -0.00008 -3.12003 D60 0.02654 0.00000 -0.00007 0.00003 -0.00004 0.02649 D61 0.00053 0.00000 -0.00002 0.00002 0.00000 0.00052 D62 -3.13618 0.00000 -0.00001 0.00004 0.00003 -3.13614 D63 3.11774 0.00000 0.00009 0.00001 0.00009 3.11783 D64 -0.02585 0.00000 0.00007 0.00001 0.00008 -0.02577 D65 -0.00238 0.00000 0.00002 0.00000 0.00002 -0.00236 D66 3.13722 0.00000 0.00001 -0.00001 0.00000 3.13722 D67 0.00107 0.00000 0.00001 -0.00002 -0.00001 0.00106 D68 -3.13812 0.00000 0.00002 0.00001 0.00003 -3.13808 D69 3.13784 0.00000 -0.00001 -0.00004 -0.00005 3.13779 D70 -0.00135 0.00000 0.00001 -0.00001 -0.00001 -0.00136 D71 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D72 -3.14121 0.00000 0.00000 0.00004 0.00004 -3.14117 D73 3.13832 0.00000 0.00000 -0.00003 -0.00003 3.13829 D74 -0.00202 0.00000 -0.00001 0.00001 0.00000 -0.00202 D75 -0.00095 0.00000 -0.00001 0.00001 0.00000 -0.00095 D76 -3.14043 0.00000 0.00000 -0.00001 -0.00001 -3.14045 D77 3.13939 0.00000 -0.00001 -0.00002 -0.00003 3.13936 D78 -0.00009 0.00000 0.00001 -0.00005 -0.00004 -0.00013 D79 0.00263 0.00000 0.00000 -0.00001 -0.00001 0.00262 D80 -3.13700 0.00000 0.00001 -0.00001 0.00000 -3.13699 D81 -3.14107 0.00000 -0.00001 0.00001 0.00000 -3.14107 D82 0.00249 0.00000 0.00000 0.00002 0.00002 0.00251 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003307 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-5.031812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373005 0.435770 -0.154170 2 6 0 1.604856 0.620565 0.341276 3 6 0 2.145018 0.427795 1.748666 4 1 0 3.114494 0.949761 1.761797 5 6 0 2.410428 -1.053919 2.098262 6 1 0 3.059857 -1.526251 1.350942 7 1 0 2.899058 -1.151286 3.075240 8 1 0 1.479067 -1.630415 2.128760 9 14 0 1.292495 1.400641 3.182882 10 6 0 -0.206796 0.551089 3.978467 11 1 0 -0.406273 0.995649 4.961047 12 1 0 -1.110692 0.678169 3.374789 13 1 0 -0.054892 -0.524197 4.128521 14 6 0 0.788360 3.117961 2.566498 15 1 0 0.348630 3.712378 3.375916 16 1 0 1.643562 3.678437 2.170843 17 1 0 0.050630 3.038365 1.760354 18 6 0 2.630630 1.586145 4.520646 19 6 0 3.706560 2.476906 4.341025 20 6 0 4.713950 2.611654 5.297002 21 6 0 4.671187 1.850991 6.467223 22 6 0 3.616986 0.960295 6.671487 23 6 0 2.611981 0.834024 5.709519 24 1 0 1.798900 0.135728 5.894909 25 1 0 3.575202 0.364813 7.580332 26 1 0 5.453835 1.953230 7.214743 27 1 0 5.530278 3.310493 5.131086 28 1 0 3.761378 3.084127 3.439002 29 6 0 -0.838553 -0.130938 0.531288 30 1 0 -1.636270 0.619582 0.628199 31 1 0 -1.260048 -0.954920 -0.059882 32 1 0 -0.616838 -0.518838 1.527196 33 1 0 0.226831 0.676867 -1.208011 34 1 0 2.337769 1.015970 -0.364393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340550 0.000000 3 C 2.600169 1.519764 0.000000 4 H 3.383915 2.098870 1.101138 0.000000 5 C 3.382857 2.557312 1.545360 2.150268 0.000000 6 H 3.651584 2.783033 2.193949 2.510463 1.096970 7 H 4.396451 3.505563 2.195876 2.487156 1.096688 8 H 3.271737 2.877122 2.196404 3.076783 1.095770 9 Si 3.593377 2.963244 1.931373 2.354242 2.907067 10 C 4.174704 4.063997 3.243184 4.012921 3.600150 11 H 5.204439 5.052486 4.141369 4.757427 4.508888 12 H 3.835839 4.071821 3.647823 4.530751 4.126492 13 H 4.409771 4.290509 3.377811 4.221249 3.237338 14 C 3.843007 3.443148 3.121916 3.280173 4.500548 15 H 4.816457 4.510704 4.082087 4.229354 5.347990 16 H 4.187468 3.563621 3.316076 3.126760 4.794637 17 H 3.246972 3.205489 3.346891 3.708036 4.735992 18 C 5.317344 4.410408 3.043266 2.872344 3.589759 19 C 5.956979 4.884788 3.654804 3.055344 4.379117 20 C 7.300243 6.179815 4.894827 4.221116 5.382803 21 C 8.019979 6.960141 5.538213 5.037514 5.712911 22 C 7.575495 6.650989 5.165695 4.935348 5.140741 23 C 6.289235 5.466068 4.008919 3.981259 4.079966 24 H 6.222102 5.578132 4.170903 4.413168 4.025388 25 H 8.371476 7.506770 6.004808 5.865983 5.781227 26 H 9.078458 7.989693 6.569111 6.017814 6.669606 27 H 7.924357 6.751810 5.586653 4.770867 6.162757 28 H 5.604083 4.507286 3.539202 2.790518 4.554785 29 C 1.502958 2.563418 3.270458 4.278861 3.723330 30 H 2.164041 3.253801 3.948464 4.895285 4.619248 31 H 2.147037 3.294048 4.096001 5.107146 4.259082 32 H 2.172109 2.764158 2.927971 4.016797 3.126782 33 H 1.090906 2.074226 3.533188 4.151244 4.323790 34 H 2.059399 1.091547 2.201845 2.264591 3.217824 6 7 8 9 10 6 H 0.000000 7 H 1.771908 0.000000 8 H 1.764865 1.772502 0.000000 9 Si 3.878952 3.017443 3.214542 0.000000 10 C 4.678702 3.655165 3.320016 1.898043 0.000000 11 H 5.604186 4.369304 4.297972 2.492329 1.096763 12 H 5.133119 4.417548 3.686326 2.516764 1.094351 13 H 4.291936 3.198196 2.752415 2.532723 1.096282 14 C 5.310930 4.789607 4.818273 1.892953 3.093998 15 H 6.236546 5.500029 5.601671 2.504450 3.265779 16 H 5.455906 5.071531 5.311566 2.517107 4.058526 17 H 5.482590 5.234085 4.896291 2.499592 3.342579 18 C 4.462989 3.107214 4.170548 1.901218 3.068597 19 C 5.038262 3.926582 5.169712 2.885714 4.376594 20 C 5.952283 4.731783 6.204625 4.200287 5.495289 21 C 6.338650 4.864119 6.413430 4.733421 5.628355 22 C 5.899280 4.231688 5.649676 4.215154 4.694796 23 C 4.976815 3.311086 4.492081 2.906199 3.319955 24 H 4.999982 3.288964 4.171982 3.035052 2.805012 25 H 6.530467 4.801206 6.172062 5.061744 5.226054 26 H 7.226485 5.770649 7.382988 5.820482 6.669500 27 H 6.617142 5.572907 7.059663 5.040024 6.469688 28 H 5.109570 4.337584 5.399313 2.999184 4.738534 29 C 4.220940 4.634927 3.189312 3.730691 3.570339 30 H 5.213498 5.449145 4.125468 3.964104 3.643127 31 H 4.580221 5.212074 3.570601 4.751806 4.436853 32 H 3.816285 3.893322 2.447508 3.173523 2.705846 33 H 4.407721 5.369281 4.245666 4.575963 5.206093 34 H 3.150663 4.104037 3.735845 3.718028 5.054835 11 12 13 14 15 11 H 0.000000 12 H 1.764430 0.000000 13 H 1.768192 1.768761 0.000000 14 C 3.415438 3.195671 4.051704 0.000000 15 H 3.234677 3.366904 4.321784 1.096290 0.000000 16 H 4.380002 4.247000 4.937549 1.096379 1.769238 17 H 3.824380 3.086356 4.279160 1.095650 1.775708 18 C 3.124967 4.016827 3.437926 3.091782 3.322469 19 C 4.415195 5.232110 4.816668 3.475024 3.705876 20 C 5.379686 6.431152 5.825870 4.808561 4.894710 21 C 5.364773 6.660990 5.783327 5.647762 5.630759 22 C 4.371895 5.770507 4.706705 5.432088 5.396007 23 C 3.113871 4.396994 3.384750 4.291916 4.342048 24 H 2.544475 3.887284 2.644271 4.581836 4.608799 25 H 4.807364 6.304156 5.087525 6.362770 6.268498 26 H 6.351140 7.711293 6.782955 6.688007 6.625279 27 H 6.374171 7.356371 6.848658 5.394439 5.485582 28 H 4.903843 5.434135 5.297108 3.098588 3.470667 29 C 4.591169 2.968874 3.702549 4.164645 4.926702 30 H 4.519722 2.797037 4.007648 3.984686 4.588590 31 H 5.453749 3.806081 4.379571 5.261388 6.014667 32 H 3.758901 2.256173 2.661335 4.034976 4.717317 33 H 6.209647 4.773995 5.477271 4.530030 5.499232 34 H 5.990868 5.097792 5.318197 3.925450 5.021674 16 17 18 19 20 16 H 0.000000 17 H 1.765113 0.000000 18 C 3.297509 4.047785 0.000000 19 C 3.226349 4.510092 1.408312 0.000000 20 C 4.509787 5.868264 2.448391 1.395308 0.000000 21 C 5.564617 6.701793 2.832522 2.417228 1.396371 22 C 5.615914 6.415333 2.447590 2.781938 2.412369 23 C 4.642279 5.197649 1.406930 2.402069 2.783597 24 H 5.142333 5.345680 2.164274 3.396297 3.871074 25 H 6.631282 7.310447 3.427177 3.869276 3.399799 26 H 6.552515 7.753871 3.919617 3.403743 2.158398 27 H 4.899488 6.439133 3.428407 2.155229 1.087335 28 H 2.539011 4.073034 2.166217 1.088747 2.140745 29 C 4.833257 3.513650 5.558650 6.478657 7.814354 30 H 4.742745 3.158784 5.855922 6.766133 8.129659 31 H 5.905512 4.580116 6.525000 7.470783 8.780962 32 H 4.810489 3.626785 4.892621 5.965222 7.240767 33 H 4.736370 3.797225 6.278738 6.792677 8.135898 34 H 3.741401 3.719629 4.926914 5.113598 6.343803 21 22 23 24 25 21 C 0.000000 22 C 1.395136 0.000000 23 C 2.418402 1.396911 0.000000 24 H 3.394069 2.142060 1.087698 0.000000 25 H 2.156136 1.087356 2.155897 2.459345 0.000000 26 H 1.087095 2.157559 3.405063 4.289968 2.487164 27 H 2.157185 3.399552 3.870910 4.958401 4.300949 28 H 3.393892 3.870461 3.396958 4.309972 4.957816 29 C 8.337902 7.664507 6.296937 5.982951 8.331628 30 H 8.683005 8.014618 6.626721 6.306563 8.692323 31 H 9.255041 8.530230 7.174881 6.782788 9.137516 32 H 7.614668 6.824721 5.454111 5.034000 7.415826 33 H 8.946513 8.582538 7.318871 7.294910 9.409779 34 H 7.267261 7.151441 6.082821 6.343822 8.066840 26 27 28 29 30 26 H 0.000000 27 H 2.487898 0.000000 28 H 4.289471 2.458332 0.000000 29 C 9.413102 8.576923 6.320666 0.000000 30 H 9.768867 8.881238 6.565759 1.099556 0.000000 31 H 10.317642 9.552404 7.332858 1.098219 1.758993 32 H 8.678270 8.089427 5.983738 1.091539 1.772974 33 H 9.994672 8.674485 6.315271 2.193799 2.616504 34 H 8.248129 6.757014 4.557384 3.493804 4.115258 31 32 33 34 31 H 0.000000 32 H 1.767117 0.000000 33 H 2.488320 3.102071 0.000000 34 H 4.113565 3.829288 2.298422 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1986776 0.3305593 0.3275706 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4508080156 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000019 -0.000120 0.000063 Rot= 1.000000 -0.000002 -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) = -796.932564443 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 0.001073000 -0.004421264 -0.001016680 2 6 -0.001303215 0.006242123 0.001355341 3 6 -0.001810109 0.001931295 0.000960752 4 1 0.002039148 -0.003758490 -0.001296614 5 6 0.000004685 -0.000002567 -0.000001728 6 1 -0.000000496 -0.000001454 0.000006146 7 1 -0.000000052 0.000000504 0.000004191 8 1 0.000000145 -0.000001565 0.000005098 9 14 -0.000004281 0.000000215 0.000000781 10 6 0.000005518 0.000008901 -0.000008785 11 1 -0.000000736 0.000001684 0.000003488 12 1 0.000000187 -0.000000803 0.000003614 13 1 -0.000000551 0.000000589 0.000004801 14 6 -0.000002002 -0.000000928 -0.000001966 15 1 0.000000428 0.000000522 -0.000003835 16 1 0.000000363 -0.000001007 -0.000002945 17 1 0.000001499 -0.000004002 -0.000003173 18 6 -0.000000236 -0.000002498 -0.000001173 19 6 0.000000275 0.000000029 0.000000475 20 6 -0.000001535 0.000004075 -0.000003705 21 6 -0.000000721 0.000002647 0.000002766 22 6 0.000000955 0.000005237 0.000001025 23 6 -0.000001380 0.000006458 -0.000002083 24 1 -0.000001254 0.000002674 0.000002404 25 1 -0.000002548 0.000005096 0.000000470 26 1 -0.000000764 0.000006066 -0.000000996 27 1 -0.000000571 0.000002386 -0.000002917 28 1 -0.000000384 0.000001769 -0.000001924 29 6 -0.000005439 -0.000009204 0.000000289 30 1 0.000002088 -0.000003398 -0.000001073 31 1 0.000002221 -0.000002851 0.000001727 32 1 0.000002532 -0.000000355 -0.000001606 33 1 0.000001555 -0.000006203 -0.000000072 34 1 0.000001680 -0.000005682 -0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006242123 RMS 0.000950376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496616 RMS 0.000422092 Search for a local minimum. Step number 6 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 6 DE= -5.35D-08 DEPred=-5.03D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.03D-03 DXMaxT set to 7.93D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00091 0.00116 0.00173 0.00200 0.00235 Eigenvalues --- 0.00285 0.01057 0.01296 0.01923 0.02012 Eigenvalues --- 0.02095 0.02140 0.02162 0.02263 0.02363 Eigenvalues --- 0.02376 0.02492 0.02604 0.02787 0.03013 Eigenvalues --- 0.03349 0.03572 0.03877 0.04518 0.04616 Eigenvalues --- 0.05072 0.05116 0.05322 0.05400 0.05559 Eigenvalues --- 0.06791 0.07165 0.08175 0.09137 0.11398 Eigenvalues --- 0.12078 0.12538 0.12888 0.13303 0.13629 Eigenvalues --- 0.14215 0.14618 0.14854 0.15094 0.15449 Eigenvalues --- 0.15587 0.15867 0.15956 0.15991 0.16041 Eigenvalues --- 0.16096 0.16390 0.16476 0.16534 0.16981 Eigenvalues --- 0.17599 0.18662 0.18991 0.19735 0.20030 Eigenvalues --- 0.20388 0.21975 0.22009 0.23212 0.28254 Eigenvalues --- 0.28398 0.32607 0.33245 0.33704 0.33830 Eigenvalues --- 0.33848 0.33972 0.34051 0.34082 0.34101 Eigenvalues --- 0.34223 0.34270 0.34372 0.34525 0.34628 Eigenvalues --- 0.34751 0.34972 0.35111 0.35129 0.35140 Eigenvalues --- 0.35159 0.35227 0.36655 0.38909 0.41461 Eigenvalues --- 0.41666 0.45487 0.45725 0.46659 0.59842 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.92831508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00427 0.02693 -0.04257 0.00266 0.00871 Iteration 1 RMS(Cart)= 0.00039687 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R2 2.84018 0.00000 -0.00001 0.00001 0.00000 2.84018 R3 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R4 2.87194 0.00001 0.00001 0.00000 0.00001 2.87195 R5 2.06273 0.00000 0.00000 0.00001 0.00000 2.06273 R6 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 R7 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 R8 3.64977 0.00000 0.00000 0.00001 0.00001 3.64978 R9 2.07297 0.00000 0.00000 -0.00001 -0.00001 2.07297 R10 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R11 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R12 3.58678 -0.00001 0.00000 -0.00003 -0.00003 3.58675 R13 3.57716 0.00000 0.00000 -0.00001 -0.00001 3.57715 R14 3.59278 0.00000 0.00001 -0.00001 0.00000 3.59278 R15 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 R16 2.06802 0.00000 0.00000 -0.00001 -0.00001 2.06802 R17 2.07167 0.00000 0.00000 0.00000 0.00000 2.07168 R18 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R19 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R20 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 R21 2.66132 0.00000 0.00000 0.00000 0.00000 2.66132 R22 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05743 0.00000 0.00000 0.00000 0.00000 2.05744 R25 2.63876 0.00000 0.00000 0.00000 0.00000 2.63876 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63642 0.00000 0.00000 0.00000 0.00000 2.63643 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63978 0.00000 0.00000 0.00000 0.00000 2.63978 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R32 2.07786 0.00000 0.00000 -0.00001 -0.00001 2.07785 R33 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 R34 2.06271 0.00000 -0.00001 0.00000 -0.00001 2.06270 A1 2.24487 0.00001 0.00000 0.00001 0.00001 2.24488 A2 2.03721 0.00000 0.00000 -0.00001 -0.00001 2.03720 A3 1.99972 0.00000 0.00000 -0.00001 0.00000 1.99972 A4 2.28019 0.00004 0.00000 0.00004 0.00004 2.28023 A5 2.01308 0.00006 -0.00002 -0.00001 -0.00003 2.01305 A6 1.98885 -0.00003 0.00001 -0.00002 -0.00001 1.98884 A7 1.83780 0.00003 -0.00001 -0.00001 -0.00002 1.83779 A8 1.97377 -0.00038 0.00004 0.00002 0.00005 1.97383 A9 2.05658 0.00043 -0.00001 0.00000 -0.00001 2.05657 A10 1.87611 -0.00122 0.00001 -0.00003 -0.00002 1.87609 A11 1.71227 0.00120 -0.00006 0.00003 -0.00003 1.71224 A12 1.97228 -0.00005 0.00001 0.00000 0.00001 1.97228 A13 1.93950 0.00000 0.00000 0.00001 0.00001 1.93951 A14 1.94247 0.00000 -0.00001 -0.00002 -0.00003 1.94244 A15 1.94417 0.00000 0.00001 0.00000 0.00002 1.94419 A16 1.88062 0.00000 0.00001 0.00000 0.00001 1.88063 A17 1.87090 0.00000 0.00000 0.00001 0.00001 1.87091 A18 1.88304 0.00000 -0.00001 -0.00001 -0.00001 1.88303 A19 2.02026 0.00001 0.00004 0.00004 0.00007 2.02033 A20 1.90999 0.00000 -0.00002 -0.00001 -0.00003 1.90996 A21 1.83484 0.00000 -0.00001 0.00002 0.00001 1.83485 A22 1.90941 0.00000 0.00001 -0.00002 -0.00001 1.90940 A23 1.88042 -0.00001 0.00000 -0.00006 -0.00007 1.88035 A24 1.90503 0.00000 -0.00002 0.00004 0.00002 1.90505 A25 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A26 1.94899 0.00000 0.00002 0.00005 0.00007 1.94907 A27 1.96811 0.00000 -0.00002 0.00001 0.00000 1.96810 A28 1.87225 0.00000 0.00000 -0.00001 -0.00001 1.87224 A29 1.87565 0.00000 0.00000 -0.00003 -0.00003 1.87562 A30 1.87953 0.00000 0.00000 0.00001 0.00001 1.87954 A31 1.93725 0.00000 0.00000 0.00001 0.00001 1.93726 A32 1.95363 0.00000 -0.00001 0.00002 0.00000 1.95363 A33 1.93157 0.00000 0.00002 -0.00004 -0.00002 1.93154 A34 1.87773 0.00000 0.00000 0.00000 0.00000 1.87772 A35 1.88867 0.00000 0.00000 0.00001 0.00001 1.88868 A36 1.87217 0.00000 0.00000 0.00001 0.00001 1.87218 A37 2.10562 0.00000 -0.00001 0.00001 0.00000 2.10562 A38 2.13305 0.00000 0.00001 -0.00001 0.00000 2.13305 A39 2.04432 0.00000 0.00000 -0.00001 -0.00001 2.04432 A40 2.12384 0.00000 0.00000 0.00000 0.00001 2.12385 A41 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A42 2.06851 0.00000 0.00000 -0.00001 -0.00001 2.06850 A43 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A44 2.09389 0.00000 0.00000 -0.00001 -0.00001 2.09388 A45 2.09553 0.00000 0.00000 0.00001 0.00000 2.09553 A46 2.08704 0.00000 0.00000 -0.00001 -0.00001 2.08704 A47 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A48 2.09830 0.00000 0.00000 0.00001 0.00001 2.09830 A49 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A51 2.09259 0.00000 0.00000 -0.00001 -0.00001 2.09258 A52 2.12239 0.00000 0.00000 0.00000 0.00000 2.12240 A53 2.09109 0.00000 0.00000 0.00001 0.00001 2.09110 A54 2.06970 0.00000 0.00000 -0.00001 -0.00001 2.06969 A55 1.94728 0.00000 0.00000 0.00000 0.00000 1.94728 A56 1.92494 0.00000 0.00000 -0.00001 -0.00001 1.92493 A57 1.96749 0.00000 -0.00001 -0.00002 -0.00003 1.96746 A58 1.85576 0.00000 0.00000 0.00001 0.00001 1.85578 A59 1.88547 0.00000 0.00001 0.00001 0.00002 1.88549 A60 1.87807 0.00000 0.00000 0.00001 0.00001 1.87809 D1 -0.09315 0.00089 -0.00008 -0.00006 -0.00014 -0.09328 D2 3.10163 -0.00090 0.00003 -0.00012 -0.00009 3.10154 D3 3.10839 0.00090 -0.00007 0.00004 -0.00002 3.10837 D4 0.01998 -0.00090 0.00004 -0.00002 0.00002 0.02000 D5 2.01238 0.00000 0.00006 0.00022 0.00028 2.01266 D6 -2.21245 0.00000 0.00006 0.00023 0.00029 -2.21216 D7 -0.11284 0.00000 0.00006 0.00022 0.00028 -0.11256 D8 -1.18808 0.00000 0.00005 0.00012 0.00017 -1.18791 D9 0.87027 0.00000 0.00005 0.00013 0.00018 0.87045 D10 2.96988 0.00000 0.00005 0.00012 0.00017 2.97005 D11 -2.87980 -0.00350 0.00000 0.00000 0.00000 -2.87980 D12 1.35979 -0.00185 -0.00003 0.00003 0.00000 1.35979 D13 -0.99409 -0.00181 -0.00008 0.00002 -0.00006 -0.99415 D14 0.20920 -0.00172 -0.00010 0.00006 -0.00004 0.20916 D15 -1.83440 -0.00007 -0.00014 0.00009 -0.00004 -1.83444 D16 2.09491 -0.00003 -0.00018 0.00008 -0.00010 2.09481 D17 0.93841 -0.00038 -0.00004 0.00000 -0.00004 0.93837 D18 3.03444 -0.00038 -0.00004 0.00000 -0.00005 3.03439 D19 -1.14647 -0.00038 -0.00005 -0.00002 -0.00007 -1.14654 D20 -1.08252 0.00056 -0.00006 0.00002 -0.00004 -1.08256 D21 1.01351 0.00056 -0.00006 0.00002 -0.00004 1.01347 D22 3.11579 0.00056 -0.00007 0.00000 -0.00007 3.11571 D23 -2.95216 -0.00018 0.00000 0.00001 0.00001 -2.95216 D24 -0.85613 -0.00018 0.00000 0.00000 0.00000 -0.85613 D25 1.24615 -0.00018 -0.00001 -0.00001 -0.00002 1.24612 D26 1.52222 -0.00037 -0.00009 -0.00010 -0.00019 1.52203 D27 -0.64453 -0.00037 -0.00012 -0.00009 -0.00021 -0.64474 D28 -2.68853 -0.00038 -0.00008 -0.00014 -0.00023 -2.68876 D29 -2.80408 0.00058 -0.00014 -0.00010 -0.00024 -2.80431 D30 1.31236 0.00058 -0.00017 -0.00008 -0.00026 1.31210 D31 -0.73164 0.00057 -0.00013 -0.00014 -0.00027 -0.73191 D32 -0.83230 -0.00020 -0.00015 -0.00012 -0.00027 -0.83257 D33 -2.99905 -0.00020 -0.00018 -0.00011 -0.00029 -2.99934 D34 1.24014 -0.00020 -0.00014 -0.00016 -0.00031 1.23983 D35 2.81516 0.00000 0.00021 0.00000 0.00021 2.81537 D36 -1.39428 0.00000 0.00022 0.00000 0.00021 -1.39406 D37 0.72490 0.00000 0.00022 0.00006 0.00027 0.72517 D38 -1.30098 0.00000 0.00022 0.00000 0.00022 -1.30076 D39 0.77277 0.00000 0.00023 -0.00001 0.00023 0.77300 D40 2.89195 0.00000 0.00023 0.00005 0.00029 2.89223 D41 0.76800 0.00000 0.00020 0.00000 0.00020 0.76820 D42 2.84174 0.00000 0.00021 0.00000 0.00021 2.84195 D43 -1.32226 0.00000 0.00021 0.00006 0.00027 -1.32200 D44 -3.08958 0.00000 0.00002 -0.00023 -0.00021 -3.08979 D45 -0.99122 0.00000 0.00001 -0.00022 -0.00021 -0.99143 D46 1.09619 0.00000 0.00001 -0.00022 -0.00021 1.09598 D47 0.96330 0.00000 -0.00003 -0.00026 -0.00028 0.96302 D48 3.06166 0.00000 -0.00004 -0.00024 -0.00028 3.06138 D49 -1.13411 0.00000 -0.00003 -0.00025 -0.00028 -1.13439 D50 -1.09030 0.00000 -0.00001 -0.00019 -0.00021 -1.09051 D51 1.00806 0.00000 -0.00002 -0.00018 -0.00020 1.00785 D52 3.09547 0.00000 -0.00002 -0.00018 -0.00020 3.09526 D53 1.26963 0.00000 -0.00017 -0.00020 -0.00037 1.26926 D54 -1.84982 0.00000 -0.00021 -0.00025 -0.00046 -1.85028 D55 -2.84953 0.00000 -0.00014 -0.00018 -0.00032 -2.84984 D56 0.31420 0.00000 -0.00017 -0.00023 -0.00040 0.31380 D57 -0.77775 0.00000 -0.00014 -0.00022 -0.00036 -0.77810 D58 2.38598 0.00000 -0.00017 -0.00027 -0.00044 2.38554 D59 -3.12003 0.00000 -0.00003 -0.00003 -0.00006 -3.12009 D60 0.02649 0.00000 -0.00003 -0.00001 -0.00004 0.02646 D61 0.00052 0.00000 0.00000 0.00002 0.00002 0.00054 D62 -3.13614 0.00000 0.00000 0.00005 0.00005 -3.13610 D63 3.11783 0.00000 0.00004 0.00003 0.00007 3.11790 D64 -0.02577 0.00000 0.00004 0.00003 0.00007 -0.02570 D65 -0.00236 0.00000 0.00001 -0.00002 -0.00001 -0.00238 D66 3.13722 0.00000 0.00001 -0.00003 -0.00001 3.13721 D67 0.00106 0.00000 0.00000 -0.00001 -0.00001 0.00105 D68 -3.13808 0.00000 0.00000 -0.00001 -0.00001 -3.13809 D69 3.13779 0.00000 -0.00001 -0.00003 -0.00004 3.13775 D70 -0.00136 0.00000 0.00000 -0.00003 -0.00003 -0.00139 D71 -0.00085 0.00000 0.00001 -0.00001 0.00000 -0.00085 D72 -3.14117 0.00000 0.00000 0.00001 0.00001 -3.14116 D73 3.13829 0.00000 0.00000 -0.00001 -0.00001 3.13829 D74 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00202 D75 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D76 -3.14045 0.00000 -0.00001 0.00002 0.00001 -3.14044 D77 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D78 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00014 D79 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D80 -3.13699 0.00000 -0.00001 0.00001 0.00000 -3.13699 D81 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D82 0.00251 0.00000 -0.00001 0.00001 0.00000 0.00251 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-9.309276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3405 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5198 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5454 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9314 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0958 -DE/DX = 0.0 ! ! R12 R(9,10) 1.898 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9012 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0964 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0957 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4083 -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) 1.3951 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0996 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0982 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.6215 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.7238 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.5758 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.6455 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.341 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 113.9527 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.2983 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.0888 -DE/DX = -0.0004 ! ! A9 A(2,3,9) 117.8334 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 107.4932 -DE/DX = -0.0012 ! ! A11 A(4,3,9) 98.106 -DE/DX = 0.0012 ! ! A12 A(5,3,9) 113.0031 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 111.1252 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.2955 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3929 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7517 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1949 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8904 -DE/DX = 0.0 ! ! A19 A(3,9,10) 115.7524 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.4343 -DE/DX = 0.0 ! ! A21 A(3,9,18) 105.1284 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4012 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.7402 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1502 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.7407 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.669 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.7643 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2719 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.4667 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6892 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9965 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9345 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6707 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5859 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.2129 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2672 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6429 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2146 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1311 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6873 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.795 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5171 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9641 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9709 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0648 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5787 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1977 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2235 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0343 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.069 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8966 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6043 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8105 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5851 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5711 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.291 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.7289 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3274 -DE/DX = 0.0 ! ! A59 A(30,29,32) 108.0298 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6058 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -5.3369 -DE/DX = 0.0009 ! ! D2 D(29,1,2,34) 177.7105 -DE/DX = -0.0009 ! ! D3 D(33,1,2,3) 178.0977 -DE/DX = 0.0009 ! ! D4 D(33,1,2,34) 1.145 -DE/DX = -0.0009 ! ! D5 D(2,1,29,30) 115.3011 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -126.7639 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -6.465 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -68.0721 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 49.8629 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 170.1618 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -165.0001 -DE/DX = -0.0035 ! ! D12 D(1,2,3,5) 77.9104 -DE/DX = -0.0018 ! ! D13 D(1,2,3,9) -56.957 -DE/DX = -0.0018 ! ! D14 D(34,2,3,4) 11.9862 -DE/DX = -0.0017 ! ! D15 D(34,2,3,5) -105.1033 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 120.0294 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.7667 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 173.8605 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -65.688 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -62.024 -DE/DX = 0.0006 ! ! D21 D(4,3,5,7) 58.0698 -DE/DX = 0.0006 ! ! D22 D(4,3,5,8) 178.5214 -DE/DX = 0.0006 ! ! D23 D(9,3,5,6) -169.1464 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -49.0526 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 71.3989 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 87.2167 -DE/DX = -0.0004 ! ! D27 D(2,3,9,14) -36.9287 -DE/DX = -0.0004 ! ! D28 D(2,3,9,18) -154.0415 -DE/DX = -0.0004 ! ! D29 D(4,3,9,10) -160.6617 -DE/DX = 0.0006 ! ! D30 D(4,3,9,14) 75.1928 -DE/DX = 0.0006 ! ! D31 D(4,3,9,18) -41.9199 -DE/DX = 0.0006 ! ! D32 D(5,3,9,10) -47.6872 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) -171.8327 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 71.0546 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 161.2969 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -79.8862 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 41.5337 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -74.5404 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 44.2765 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 165.6964 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 44.0031 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 162.8199 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -75.7601 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.0198 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.7926 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.8073 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 55.193 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.4203 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -64.9799 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.4698 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.7574 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.3573 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.7446 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -105.9871 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -163.2658 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 18.0024 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -44.5615 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 136.7067 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.7643 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.518 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0301 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6877 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.6385 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.4764 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1355 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7496 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.0608 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.799 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7821 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0778 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0487 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9755 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8109 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.1159 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) -0.0545 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9344 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.8723 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0077 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.15 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7364 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) -179.9698 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01255772 RMS(Int)= 0.00513833 Iteration 2 RMS(Cart)= 0.00011525 RMS(Int)= 0.00513814 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00513814 Iteration 1 RMS(Cart)= 0.00767142 RMS(Int)= 0.00313518 Iteration 2 RMS(Cart)= 0.00468506 RMS(Int)= 0.00348815 Iteration 3 RMS(Cart)= 0.00286056 RMS(Int)= 0.00398635 Iteration 4 RMS(Cart)= 0.00174630 RMS(Int)= 0.00436106 Iteration 5 RMS(Cart)= 0.00106596 RMS(Int)= 0.00460938 Iteration 6 RMS(Cart)= 0.00065064 RMS(Int)= 0.00476702 Iteration 7 RMS(Cart)= 0.00039712 RMS(Int)= 0.00486526 Iteration 8 RMS(Cart)= 0.00024238 RMS(Int)= 0.00492593 Iteration 9 RMS(Cart)= 0.00014793 RMS(Int)= 0.00496321 Iteration 10 RMS(Cart)= 0.00009028 RMS(Int)= 0.00498605 Iteration 11 RMS(Cart)= 0.00005510 RMS(Int)= 0.00500002 Iteration 12 RMS(Cart)= 0.00003363 RMS(Int)= 0.00500857 Iteration 13 RMS(Cart)= 0.00002052 RMS(Int)= 0.00501378 Iteration 14 RMS(Cart)= 0.00001253 RMS(Int)= 0.00501697 Iteration 15 RMS(Cart)= 0.00000765 RMS(Int)= 0.00501891 Iteration 16 RMS(Cart)= 0.00000467 RMS(Int)= 0.00502010 Iteration 17 RMS(Cart)= 0.00000285 RMS(Int)= 0.00502083 Iteration 18 RMS(Cart)= 0.00000174 RMS(Int)= 0.00502127 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.00502154 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00502170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375415 0.463339 -0.141445 2 6 0 1.617945 0.600545 0.342906 3 6 0 2.159138 0.400231 1.748855 4 1 0 3.108116 0.958247 1.775927 5 6 0 2.428665 -1.079540 2.103506 6 1 0 3.087207 -1.549964 1.362986 7 1 0 2.908847 -1.172746 3.085074 8 1 0 1.499923 -1.660597 2.126583 9 14 0 1.296005 1.376011 3.174724 10 6 0 -0.199749 0.521296 3.971396 11 1 0 -0.405044 0.970706 4.950576 12 1 0 -1.102785 0.638351 3.364411 13 1 0 -0.040937 -0.551954 4.128741 14 6 0 0.782054 3.086085 2.546412 15 1 0 0.335830 3.682385 3.350879 16 1 0 1.634614 3.649986 2.149919 17 1 0 0.047329 2.996545 1.738561 18 6 0 2.629052 1.578694 4.515088 19 6 0 3.699704 2.475267 4.332869 20 6 0 4.703402 2.622680 5.290866 21 6 0 4.662150 1.869264 6.465824 22 6 0 3.613141 0.973064 6.672755 23 6 0 2.611798 0.834103 5.708714 24 1 0 1.802721 0.131737 5.896248 25 1 0 3.572542 0.383155 7.585283 26 1 0 5.441926 1.981379 7.214933 27 1 0 5.515663 3.325739 5.122817 28 1 0 3.753212 3.077075 3.427143 29 6 0 -0.848246 -0.067554 0.551249 30 1 0 -1.618513 0.709200 0.663095 31 1 0 -1.303916 -0.870967 -0.042989 32 1 0 -0.630157 -0.472188 1.541295 33 1 0 0.227149 0.719348 -1.191481 34 1 0 2.350387 0.997720 -0.362261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340635 0.000000 3 C 2.599786 1.519772 0.000000 4 H 3.374746 2.098120 1.101215 0.000000 5 C 3.411176 2.565085 1.545362 2.172910 0.000000 6 H 3.697367 2.797137 2.193961 2.542062 1.096972 7 H 4.416501 3.511476 2.195860 2.508925 1.096693 8 H 3.304478 2.882393 2.196419 3.093152 1.095775 9 Si 3.560539 2.953673 1.931385 2.326995 2.908635 10 C 4.153268 4.059092 3.243254 3.994119 3.600035 11 H 5.176410 5.045802 4.141436 4.735066 4.509903 12 H 3.808771 4.066115 3.647858 4.511907 4.124581 13 H 4.408930 4.291001 3.377995 4.211055 3.237107 14 C 3.777397 3.425209 3.121901 3.245290 4.501102 15 H 4.749753 4.493268 4.082091 4.193682 5.349002 16 H 4.121972 3.544667 3.316155 3.091365 4.795945 17 H 3.171624 3.186770 3.346743 3.677563 4.734809 18 C 5.292088 4.402977 3.043294 2.849115 3.594730 19 C 5.926065 4.875255 3.654620 3.031382 4.384319 20 C 7.273529 6.171821 4.894732 4.203578 5.388888 21 C 8.000546 6.954635 5.538314 5.023953 5.719590 22 C 7.561483 6.647297 5.165952 4.922824 5.147252 23 C 6.274013 5.462068 4.009193 3.965925 4.085718 24 H 6.212963 5.576157 4.171330 4.400480 4.030371 25 H 8.362438 7.504646 6.005155 5.856196 5.787728 26 H 9.060369 7.984628 6.569227 6.006351 6.676500 27 H 7.894805 6.742880 5.586455 4.754258 6.168652 28 H 5.565605 4.495007 3.538816 2.762625 4.558935 29 C 1.503003 2.563564 3.270694 4.266720 3.764540 30 H 2.164135 3.254072 3.942712 4.862246 4.653388 31 H 2.147143 3.294167 4.101146 5.110823 4.310813 32 H 2.172096 2.764210 2.929909 4.009475 3.168810 33 H 1.090916 2.074313 3.532703 4.142772 4.351967 34 H 2.057872 1.091550 2.202358 2.268824 3.225081 6 7 8 9 10 6 H 0.000000 7 H 1.771918 0.000000 8 H 1.764877 1.772504 0.000000 9 Si 3.879707 3.017525 3.218877 0.000000 10 C 4.679530 3.649482 3.324587 1.898027 0.000000 11 H 5.605390 4.365359 4.304369 2.492287 1.096772 12 H 5.133270 4.410362 3.686661 2.516808 1.094352 13 H 4.293101 3.189961 2.758981 2.532709 1.096287 14 C 5.311043 4.790725 4.818981 1.892954 3.093972 15 H 6.236927 5.501214 5.603701 2.504461 3.265634 16 H 5.456076 5.075128 5.312342 2.517110 4.058493 17 H 5.482030 5.233007 4.893829 2.499577 3.342672 18 C 4.464768 3.113462 4.180059 1.901228 3.068518 19 C 5.039627 3.935791 5.178041 2.885729 4.376574 20 C 5.954098 4.742489 6.214614 4.200308 5.495244 21 C 6.341177 4.874153 6.425621 4.733452 5.628255 22 C 5.902197 4.239339 5.662998 4.215176 4.694632 23 C 4.979472 3.316500 4.504604 2.906214 3.319777 24 H 5.002848 3.290576 4.185036 3.035074 2.804764 25 H 6.533718 4.807619 6.186281 5.061759 5.225843 26 H 7.229134 5.781067 7.395586 5.820517 6.669399 27 H 6.618626 5.584286 7.068743 5.040041 6.469668 28 H 5.110166 4.346371 5.405026 2.999200 4.738578 29 C 4.283018 4.664489 3.245513 3.682976 3.530537 30 H 5.266637 5.468517 4.181193 3.904783 3.604587 31 H 4.660447 5.255780 3.632089 4.707673 4.390088 32 H 3.874557 3.924103 2.508410 3.129542 2.660386 33 H 4.455896 5.390774 4.277106 4.542841 5.184281 34 H 3.163870 4.111802 3.739557 3.710133 5.050818 11 12 13 14 15 11 H 0.000000 12 H 1.764432 0.000000 13 H 1.768185 1.768770 0.000000 14 C 3.415266 3.195801 4.051717 0.000000 15 H 3.234366 3.366888 4.321649 1.096293 0.000000 16 H 4.379774 4.247151 4.937561 1.096379 1.769235 17 H 3.824357 3.086621 4.279322 1.095655 1.775719 18 C 3.124906 4.016828 3.437698 3.091814 3.322614 19 C 4.415227 5.232215 4.816444 3.475228 3.706357 20 C 5.379688 6.431221 5.825598 4.808715 4.895121 21 C 5.364684 6.660959 5.783017 5.647795 5.630926 22 C 4.371696 5.770367 4.706377 5.432000 5.395928 23 C 3.113643 4.396840 3.384446 4.291799 4.341903 24 H 2.544090 3.887007 2.643973 4.581631 4.608445 25 H 4.807087 6.303932 5.087174 6.362615 6.268284 26 H 6.351050 7.711257 6.782636 6.688040 6.625447 27 H 6.374215 7.356487 6.848394 5.394659 5.486130 28 H 4.903951 5.434337 5.296949 3.098960 3.471414 29 C 4.541859 2.911524 3.699302 4.072344 4.827214 30 H 4.463561 2.751019 4.011229 3.867710 4.459088 31 H 5.397724 3.732141 4.370380 5.168611 5.911018 32 H 3.708883 2.186419 2.654886 3.958018 4.633379 33 H 6.179621 4.746730 5.476573 4.458835 5.424430 34 H 5.984928 5.093293 5.318743 3.909132 5.005324 16 17 18 19 20 16 H 0.000000 17 H 1.765126 0.000000 18 C 3.297451 4.047801 0.000000 19 C 3.226427 4.510211 1.408312 0.000000 20 C 4.509808 5.868361 2.448401 1.395313 0.000000 21 C 5.564529 6.701816 2.832541 2.417238 1.396375 22 C 5.615739 6.415275 2.447600 2.781937 2.412368 23 C 4.642101 5.197573 1.406932 2.402063 2.783597 24 H 5.142112 5.345548 2.164280 3.396296 3.871076 25 H 6.631058 7.310341 3.427183 3.869276 3.399804 26 H 6.552423 7.753895 3.919641 3.403756 2.158407 27 H 4.899571 6.439272 3.428414 2.155232 1.087336 28 H 2.539289 4.073250 2.166220 1.088750 2.140747 29 C 4.747677 3.405946 5.523924 6.438201 7.779596 30 H 4.630518 3.027145 5.799626 6.698482 8.065003 31 H 5.820896 4.467375 6.499627 7.441884 8.760334 32 H 4.742565 3.539776 4.865388 5.935325 7.216948 33 H 4.662033 3.715254 6.250803 6.757243 8.104341 34 H 3.722619 3.703084 4.919727 5.103729 6.335220 21 22 23 24 25 21 C 0.000000 22 C 1.395139 0.000000 23 C 2.418412 1.396916 0.000000 24 H 3.394075 2.142058 1.087700 0.000000 25 H 2.156143 1.087358 2.155897 2.459331 0.000000 26 H 1.087100 2.157570 3.405079 4.289978 2.487182 27 H 2.157191 3.399555 3.870911 4.958404 4.300960 28 H 3.393900 3.870462 3.396957 4.309978 4.957819 29 C 8.312515 7.645894 6.275693 5.969620 8.320103 30 H 8.629260 7.972192 6.585544 6.278869 8.658523 31 H 9.244862 8.525206 7.163950 6.777253 9.140197 32 H 7.598809 6.813679 5.439122 5.024863 7.411078 33 H 8.923332 8.565952 7.301535 7.284478 9.398737 34 H 7.261307 7.147490 6.078803 6.341830 8.064416 26 27 28 29 30 26 H 0.000000 27 H 2.487909 0.000000 28 H 4.289482 2.458328 0.000000 29 C 9.389838 8.538911 6.271592 0.000000 30 H 9.715699 8.810894 6.488622 1.099621 0.000000 31 H 10.311145 9.529143 7.294067 1.098285 1.759107 32 H 8.664892 8.063663 5.947068 1.091550 1.773065 33 H 9.972684 8.638982 6.270860 2.193809 2.616491 34 H 8.242516 6.747201 4.544361 3.492930 4.109351 31 32 33 34 31 H 0.000000 32 H 1.767182 0.000000 33 H 2.488433 3.102063 0.000000 34 H 4.116778 3.829856 2.296353 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000382 0.3320088 0.3288476 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.4688908879 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.004987 -0.011741 -0.002814 Rot= 1.000000 0.000251 0.000188 -0.000315 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) = -796.931513202 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 0.000948529 -0.005042226 -0.001291196 2 6 -0.001523089 0.008075768 0.001681619 3 6 -0.004782384 0.004274938 0.002223503 4 1 0.004128221 -0.006803029 -0.002271465 5 6 0.001656070 0.001408676 -0.000692513 6 1 0.000073256 -0.000190332 0.000035651 7 1 0.000011414 -0.000012244 -0.000059207 8 1 -0.000200147 0.000454450 -0.000106509 9 14 -0.001127592 -0.000773127 0.000518730 10 6 -0.000183511 0.000363620 0.000535118 11 1 -0.000057038 -0.000085935 0.000101873 12 1 0.000139362 0.000134171 0.000436930 13 1 0.000020065 -0.000022475 -0.000016364 14 6 0.000041922 0.000052141 -0.000051191 15 1 0.000054841 -0.000019127 0.000037554 16 1 -0.000012199 0.000061596 -0.000016550 17 1 0.000086368 0.000019086 0.000074114 18 6 0.000018150 0.000027097 -0.000018054 19 6 0.000006980 -0.000014807 0.000036855 20 6 0.000018598 0.000003386 -0.000001169 21 6 0.000000399 0.000011359 -0.000008605 22 6 -0.000014783 -0.000002438 -0.000011964 23 6 0.000003610 -0.000009162 0.000008700 24 1 -0.000003279 0.000015485 -0.000002411 25 1 -0.000001989 0.000005822 -0.000001882 26 1 -0.000003008 0.000009623 -0.000004892 27 1 -0.000000241 0.000000785 -0.000001889 28 1 -0.000012945 0.000025785 0.000003202 29 6 0.000155030 -0.000598454 -0.000300641 30 1 0.000078515 0.000023150 -0.000022175 31 1 -0.000033262 0.000030985 0.000013420 32 1 -0.000008756 -0.000181845 -0.000515458 33 1 0.000003854 -0.000026055 -0.000013278 34 1 0.000519038 -0.001216668 -0.000299854 ------------------------------------------------------------------- Cartesian Forces: Max 0.008075768 RMS 0.001481712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908295 RMS 0.000846002 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 --- 0.00091 0.00116 0.00173 0.00200 0.00235 Eigenvalues --- 0.00285 0.01059 0.01297 0.01924 0.02012 Eigenvalues --- 0.02095 0.02140 0.02162 0.02263 0.02363 Eigenvalues --- 0.02376 0.02492 0.02601 0.02787 0.03013 Eigenvalues --- 0.03331 0.03567 0.03876 0.04513 0.04642 Eigenvalues --- 0.05072 0.05116 0.05321 0.05400 0.05560 Eigenvalues --- 0.06791 0.07166 0.08174 0.09137 0.11408 Eigenvalues --- 0.12083 0.12530 0.12889 0.13301 0.13626 Eigenvalues --- 0.14208 0.14613 0.14854 0.15090 0.15450 Eigenvalues --- 0.15582 0.15868 0.15953 0.15991 0.16040 Eigenvalues --- 0.16096 0.16387 0.16472 0.16528 0.16981 Eigenvalues --- 0.17597 0.18659 0.18989 0.19735 0.20031 Eigenvalues --- 0.20388 0.21975 0.22009 0.23213 0.28254 Eigenvalues --- 0.28399 0.32608 0.33247 0.33704 0.33830 Eigenvalues --- 0.33849 0.33972 0.34051 0.34082 0.34101 Eigenvalues --- 0.34223 0.34270 0.34372 0.34525 0.34629 Eigenvalues --- 0.34751 0.34972 0.35112 0.35129 0.35140 Eigenvalues --- 0.35159 0.35227 0.36655 0.38912 0.41461 Eigenvalues --- 0.41666 0.45487 0.45725 0.46659 0.59842 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.71891964D-04 EMin= 9.07562222D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07033667 RMS(Int)= 0.00138682 Iteration 2 RMS(Cart)= 0.00217246 RMS(Int)= 0.00010785 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00010784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010784 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000479 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000524 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000554 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53343 0.00031 0.00000 -0.00108 -0.00108 2.53236 R2 2.84026 -0.00028 0.00000 -0.00045 -0.00045 2.83982 R3 2.06153 0.00001 0.00000 -0.00009 -0.00009 2.06144 R4 2.87195 0.00079 0.00000 0.00074 0.00074 2.87270 R5 2.06273 0.00010 0.00000 0.00046 0.00046 2.06319 R6 2.08099 0.00006 0.00000 -0.00006 -0.00006 2.08093 R7 2.92031 -0.00152 0.00000 0.00105 0.00105 2.92136 R8 3.64979 0.00154 0.00000 0.00085 0.00085 3.65063 R9 2.07298 0.00010 0.00000 0.00024 0.00024 2.07321 R10 2.07245 -0.00005 0.00000 0.00020 0.00020 2.07265 R11 2.07071 -0.00007 0.00000 0.00039 0.00039 2.07111 R12 3.58675 0.00033 0.00000 0.00244 0.00244 3.58919 R13 3.57717 0.00004 0.00000 -0.00002 -0.00002 3.57714 R14 3.59280 0.00002 0.00000 0.00120 0.00120 3.59400 R15 2.07260 0.00007 0.00000 -0.00029 -0.00029 2.07231 R16 2.06802 -0.00034 0.00000 -0.00018 -0.00018 2.06785 R17 2.07168 0.00002 0.00000 -0.00007 -0.00007 2.07161 R18 2.07169 0.00000 0.00000 0.00013 0.00013 2.07182 R19 2.07186 0.00003 0.00000 -0.00007 -0.00007 2.07179 R20 2.07049 -0.00012 0.00000 -0.00010 -0.00010 2.07039 R21 2.66132 0.00001 0.00000 0.00004 0.00004 2.66137 R22 2.65872 -0.00001 0.00000 -0.00040 -0.00040 2.65832 R23 2.63676 0.00000 0.00000 -0.00019 -0.00019 2.63657 R24 2.05744 0.00001 0.00000 -0.00007 -0.00007 2.05737 R25 2.63877 -0.00001 0.00000 0.00017 0.00017 2.63894 R26 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R27 2.63643 0.00001 0.00000 -0.00019 -0.00019 2.63624 R28 2.05432 0.00000 0.00000 0.00002 0.00002 2.05434 R29 2.63979 -0.00001 0.00000 0.00028 0.00028 2.64007 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05546 -0.00001 0.00000 -0.00003 -0.00003 2.05543 R32 2.07798 -0.00004 0.00000 0.00041 0.00041 2.07839 R33 2.07546 -0.00002 0.00000 -0.00045 -0.00045 2.07501 R34 2.06273 -0.00040 0.00000 0.00023 0.00023 2.06296 A1 2.24491 0.00093 0.00000 -0.00082 -0.00082 2.24409 A2 2.03722 -0.00044 0.00000 0.00016 0.00016 2.03738 A3 1.99967 -0.00050 0.00000 0.00078 0.00078 2.00044 A4 2.27941 0.00252 0.00000 0.00410 0.00380 2.28321 A5 2.01058 -0.00084 0.00000 0.00197 0.00167 2.01226 A6 1.98958 -0.00146 0.00000 -0.00248 -0.00278 1.98680 A7 1.83675 -0.00011 0.00000 -0.00218 -0.00329 1.83346 A8 1.98299 -0.00154 0.00000 -0.01983 -0.01996 1.96304 A9 2.04568 0.00276 0.00000 0.03370 0.03362 2.07930 A10 1.90634 -0.00239 0.00000 -0.02940 -0.02953 1.87681 A11 1.68198 0.00209 0.00000 0.02744 0.02723 1.70921 A12 1.97392 -0.00068 0.00000 -0.00785 -0.00763 1.96630 A13 1.93951 0.00038 0.00000 0.00117 0.00117 1.94068 A14 1.94244 0.00011 0.00000 0.00226 0.00226 1.94471 A15 1.94418 -0.00080 0.00000 -0.00502 -0.00502 1.93916 A16 1.88063 -0.00014 0.00000 -0.00076 -0.00076 1.87986 A17 1.87091 0.00019 0.00000 0.00058 0.00058 1.87149 A18 1.88303 0.00028 0.00000 0.00185 0.00185 1.88488 A19 2.02033 0.00104 0.00000 0.00243 0.00238 2.02272 A20 1.90997 -0.00024 0.00000 0.00657 0.00655 1.91651 A21 1.83485 -0.00043 0.00000 -0.00784 -0.00783 1.82701 A22 1.90940 -0.00020 0.00000 0.00301 0.00298 1.91238 A23 1.88036 -0.00042 0.00000 -0.00354 -0.00354 1.87682 A24 1.90505 0.00022 0.00000 -0.00150 -0.00148 1.90357 A25 1.91529 0.00010 0.00000 -0.00007 -0.00007 1.91522 A26 1.94907 0.00022 0.00000 0.00140 0.00140 1.95046 A27 1.96810 -0.00008 0.00000 -0.00086 -0.00086 1.96724 A28 1.87224 -0.00020 0.00000 -0.00129 -0.00129 1.87095 A29 1.87562 -0.00006 0.00000 0.00043 0.00043 1.87605 A30 1.87954 0.00001 0.00000 0.00033 0.00034 1.87987 A31 1.93726 -0.00009 0.00000 -0.00053 -0.00053 1.93674 A32 1.95363 0.00009 0.00000 -0.00104 -0.00104 1.95258 A33 1.93154 0.00002 0.00000 0.00215 0.00215 1.93370 A34 1.87772 -0.00002 0.00000 0.00034 0.00034 1.87806 A35 1.88868 0.00004 0.00000 -0.00027 -0.00027 1.88841 A36 1.87218 -0.00004 0.00000 -0.00068 -0.00068 1.87150 A37 2.10562 0.00004 0.00000 -0.00119 -0.00119 2.10444 A38 2.13305 -0.00003 0.00000 0.00099 0.00098 2.13404 A39 2.04431 -0.00001 0.00000 0.00017 0.00017 2.04448 A40 2.12385 0.00001 0.00000 -0.00002 -0.00002 2.12383 A41 2.09082 -0.00001 0.00000 -0.00077 -0.00077 2.09005 A42 2.06851 -0.00001 0.00000 0.00079 0.00079 2.06930 A43 2.09377 -0.00001 0.00000 -0.00010 -0.00010 2.09367 A44 2.09388 0.00001 0.00000 0.00027 0.00027 2.09416 A45 2.09553 0.00001 0.00000 -0.00017 -0.00017 2.09536 A46 2.08703 0.00000 0.00000 0.00011 0.00011 2.08714 A47 2.09785 -0.00001 0.00000 -0.00020 -0.00020 2.09765 A48 2.09830 0.00000 0.00000 0.00009 0.00009 2.09839 A49 2.09500 0.00000 0.00000 -0.00008 -0.00008 2.09492 A50 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A51 2.09258 0.00000 0.00000 0.00007 0.00007 2.09265 A52 2.12240 0.00000 0.00000 -0.00008 -0.00008 2.12233 A53 2.09109 -0.00001 0.00000 0.00011 0.00011 2.09121 A54 2.06969 0.00001 0.00000 -0.00004 -0.00004 2.06965 A55 1.94729 -0.00005 0.00000 0.00254 0.00254 1.94983 A56 1.92496 0.00000 0.00000 -0.00100 -0.00100 1.92396 A57 1.96740 0.00000 0.00000 -0.00052 -0.00053 1.96688 A58 1.85578 0.00001 0.00000 -0.00006 -0.00006 1.85572 A59 1.88552 0.00016 0.00000 0.00084 0.00084 1.88636 A60 1.87808 -0.00012 0.00000 -0.00189 -0.00190 1.87618 D1 -0.11568 0.00057 0.00000 0.02200 0.02205 -0.09363 D2 3.12392 -0.00230 0.00000 -0.02646 -0.02651 3.09741 D3 3.08598 0.00096 0.00000 0.01940 0.01945 3.10542 D4 0.04239 -0.00191 0.00000 -0.02907 -0.02911 0.01327 D5 2.01266 0.00012 0.00000 -0.04711 -0.04711 1.96555 D6 -2.21214 0.00010 0.00000 -0.04623 -0.04623 -2.25837 D7 -0.11256 -0.00005 0.00000 -0.04970 -0.04970 -0.16226 D8 -1.18792 -0.00026 0.00000 -0.04457 -0.04457 -1.23249 D9 0.87047 -0.00028 0.00000 -0.04369 -0.04369 0.82678 D10 2.97005 -0.00043 0.00000 -0.04716 -0.04716 2.92288 D11 -2.79253 -0.00591 0.00000 0.00000 0.00001 -2.79252 D12 1.40595 -0.00204 0.00000 0.04858 0.04847 1.45442 D13 -0.94901 -0.00228 0.00000 0.04605 0.04609 -0.90291 D14 0.25200 -0.00304 0.00000 0.04820 0.04820 0.30020 D15 -1.83270 0.00082 0.00000 0.09678 0.09666 -1.73604 D16 2.09553 0.00058 0.00000 0.09425 0.09428 2.18981 D17 0.94791 -0.00158 0.00000 -0.01615 -0.01604 0.93187 D18 3.04394 -0.00142 0.00000 -0.01480 -0.01469 3.02925 D19 -1.13699 -0.00154 0.00000 -0.01432 -0.01422 -1.15121 D20 -1.09669 0.00111 0.00000 0.01850 0.01839 -1.07830 D21 0.99934 0.00127 0.00000 0.01985 0.01974 1.01908 D22 3.10159 0.00115 0.00000 0.02032 0.02021 3.12180 D23 -2.94761 0.00025 0.00000 0.00564 0.00564 -2.94197 D24 -0.85158 0.00041 0.00000 0.00699 0.00699 -0.84459 D25 1.25067 0.00029 0.00000 0.00746 0.00747 1.25813 D26 1.53125 -0.00042 0.00000 0.04338 0.04320 1.57446 D27 -0.63551 -0.00074 0.00000 0.03210 0.03191 -0.60360 D28 -2.67953 -0.00065 0.00000 0.03487 0.03469 -2.64484 D29 -2.81847 0.00156 0.00000 0.06769 0.06794 -2.75053 D30 1.29795 0.00124 0.00000 0.05641 0.05665 1.35460 D31 -0.74607 0.00133 0.00000 0.05918 0.05943 -0.68664 D32 -0.82762 -0.00028 0.00000 0.04616 0.04609 -0.78152 D33 -2.99438 -0.00060 0.00000 0.03488 0.03480 -2.95958 D34 1.24478 -0.00051 0.00000 0.03765 0.03758 1.28237 D35 2.81537 -0.00025 0.00000 -0.04070 -0.04070 2.77467 D36 -1.39406 -0.00030 0.00000 -0.04147 -0.04148 -1.43554 D37 0.72517 -0.00019 0.00000 -0.04063 -0.04064 0.68454 D38 -1.30076 0.00004 0.00000 -0.02758 -0.02758 -1.32834 D39 0.77300 -0.00001 0.00000 -0.02836 -0.02836 0.74464 D40 2.89223 0.00010 0.00000 -0.02752 -0.02752 2.86471 D41 0.76820 -0.00004 0.00000 -0.02974 -0.02974 0.73845 D42 2.84195 -0.00009 0.00000 -0.03052 -0.03052 2.81143 D43 -1.32200 0.00002 0.00000 -0.02968 -0.02968 -1.35167 D44 -3.08979 0.00053 0.00000 0.00351 0.00351 -3.08628 D45 -0.99143 0.00050 0.00000 0.00287 0.00288 -0.98856 D46 1.09598 0.00052 0.00000 0.00277 0.00278 1.09876 D47 0.96302 -0.00048 0.00000 -0.00650 -0.00651 0.95652 D48 3.06138 -0.00051 0.00000 -0.00714 -0.00714 3.05424 D49 -1.13439 -0.00048 0.00000 -0.00724 -0.00724 -1.14163 D50 -1.09051 0.00001 0.00000 -0.00309 -0.00309 -1.09360 D51 1.00785 -0.00002 0.00000 -0.00373 -0.00373 1.00412 D52 3.09526 0.00000 0.00000 -0.00383 -0.00383 3.09144 D53 1.26926 -0.00037 0.00000 0.00578 0.00578 1.27504 D54 -1.85028 -0.00036 0.00000 0.00743 0.00743 -1.84285 D55 -2.84984 0.00039 0.00000 0.00228 0.00229 -2.84755 D56 0.31380 0.00039 0.00000 0.00393 0.00394 0.31774 D57 -0.77810 0.00003 0.00000 0.00302 0.00302 -0.77508 D58 2.38554 0.00003 0.00000 0.00468 0.00467 2.39021 D59 -3.12009 0.00001 0.00000 0.00124 0.00124 -3.11885 D60 0.02646 0.00002 0.00000 0.00048 0.00048 0.02694 D61 0.00054 0.00001 0.00000 -0.00032 -0.00032 0.00022 D62 -3.13610 0.00002 0.00000 -0.00108 -0.00108 -3.13717 D63 3.11790 -0.00001 0.00000 -0.00195 -0.00196 3.11595 D64 -0.02570 -0.00001 0.00000 -0.00145 -0.00145 -0.02715 D65 -0.00238 -0.00001 0.00000 -0.00034 -0.00034 -0.00272 D66 3.13721 0.00000 0.00000 0.00016 0.00017 3.13738 D67 0.00105 0.00000 0.00000 0.00054 0.00054 0.00159 D68 -3.13809 0.00000 0.00000 0.00033 0.00033 -3.13776 D69 3.13775 -0.00001 0.00000 0.00128 0.00128 3.13903 D70 -0.00139 -0.00001 0.00000 0.00108 0.00108 -0.00031 D71 -0.00085 0.00000 0.00000 -0.00008 -0.00008 -0.00093 D72 -3.14116 0.00000 0.00000 -0.00055 -0.00055 3.14148 D73 3.13829 0.00000 0.00000 0.00012 0.00012 3.13841 D74 -0.00202 0.00000 0.00000 -0.00035 -0.00035 -0.00236 D75 -0.00094 0.00000 0.00000 -0.00057 -0.00057 -0.00151 D76 -3.14044 0.00000 0.00000 -0.00056 -0.00056 -3.14100 D77 3.13936 0.00000 0.00000 -0.00010 -0.00010 3.13926 D78 -0.00014 0.00000 0.00000 -0.00009 -0.00009 -0.00023 D79 0.00262 0.00000 0.00000 0.00079 0.00079 0.00341 D80 -3.13699 0.00000 0.00000 0.00029 0.00029 -3.13670 D81 -3.14107 0.00000 0.00000 0.00078 0.00078 -3.14029 D82 0.00251 0.00000 0.00000 0.00028 0.00028 0.00279 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.318440 0.001800 NO RMS Displacement 0.070614 0.001200 NO Predicted change in Energy=-3.082703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431328 0.472914 -0.180297 2 6 0 1.661035 0.564963 0.344225 3 6 0 2.148631 0.380268 1.772175 4 1 0 3.121316 0.895026 1.811003 5 6 0 2.393132 -1.104685 2.125723 6 1 0 3.061127 -1.581008 1.397354 7 1 0 2.850610 -1.210427 3.116934 8 1 0 1.454517 -1.670523 2.123890 9 14 0 1.276453 1.350682 3.196809 10 6 0 -0.192423 0.472416 4.020501 11 1 0 -0.370578 0.901306 5.013922 12 1 0 -1.114327 0.596860 3.444299 13 1 0 -0.023525 -0.602818 4.151313 14 6 0 0.729210 3.051952 2.572765 15 1 0 0.281546 3.641189 3.381714 16 1 0 1.569543 3.628453 2.168468 17 1 0 -0.011438 2.952566 1.771574 18 6 0 2.623407 1.578084 4.520095 19 6 0 3.674620 2.494170 4.322251 20 6 0 4.689298 2.660165 5.265379 21 6 0 4.679347 1.905757 6.440491 22 6 0 3.650502 0.990145 6.662439 23 6 0 2.637372 0.833248 5.713363 24 1 0 1.844263 0.116063 5.912562 25 1 0 3.634680 0.399020 7.574945 26 1 0 5.468154 2.032022 7.177814 27 1 0 5.485911 3.378157 5.085907 28 1 0 3.703435 3.095793 3.415325 29 6 0 -0.843650 0.044487 0.489919 30 1 0 -1.555851 0.877712 0.580208 31 1 0 -1.346041 -0.727564 -0.107781 32 1 0 -0.677325 -0.368567 1.486647 33 1 0 0.334853 0.687564 -1.245477 34 1 0 2.445452 0.861256 -0.355001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340065 0.000000 3 C 2.601895 1.520165 0.000000 4 H 3.373350 2.095901 1.101181 0.000000 5 C 3.413974 2.549005 1.545918 2.151312 0.000000 6 H 3.690992 2.770294 2.195392 2.511070 1.097096 7 H 4.422475 3.500716 2.198059 2.492322 1.096798 8 H 3.309156 2.864831 2.193455 3.075412 1.095982 9 Si 3.590203 2.983705 1.931833 2.351935 2.902244 10 C 4.246854 4.118116 3.247152 4.005165 3.572468 11 H 5.273185 5.103591 4.138456 4.738359 4.472559 12 H 3.942348 4.161023 3.672847 4.549421 4.115358 13 H 4.486305 4.323815 3.368237 4.196500 3.192980 14 C 3.784114 3.466958 3.129471 3.309800 4.499568 15 H 4.769520 4.537896 4.087814 4.251216 5.344121 16 H 4.095077 3.566680 3.323115 3.163448 4.804448 17 H 3.186615 3.245788 3.358960 3.748223 4.729552 18 C 5.302857 4.403461 3.035003 2.837898 3.603234 19 C 5.905705 4.858092 3.646932 3.028163 4.406666 20 C 7.250501 6.146382 4.884199 4.184136 5.413309 21 C 7.995845 6.933426 5.524927 4.988106 5.736442 22 C 7.579818 6.637665 5.151918 4.881139 5.152775 23 C 6.303309 5.463777 3.997127 3.932739 4.084899 24 H 6.264715 5.589406 4.159958 4.365825 4.016420 25 H 8.391108 7.497074 5.990061 5.807976 5.787624 26 H 9.052195 7.958917 6.555033 5.966831 6.694648 27 H 7.856344 6.710237 5.577239 4.741544 6.198697 28 H 5.524008 4.473047 3.534322 2.784975 4.585191 29 C 1.502767 2.562337 3.272717 4.264931 3.804367 30 H 2.165897 3.240657 3.923190 4.836429 4.681130 31 H 2.146031 3.304155 4.119983 5.125603 4.371748 32 H 2.171613 2.764875 2.937398 4.016410 3.221490 33 H 1.090867 2.073871 3.534182 4.141194 4.337472 34 H 2.058647 1.091795 2.200984 2.269252 3.165699 6 7 8 9 10 6 H 0.000000 7 H 1.771609 0.000000 8 H 1.765520 1.773950 0.000000 9 Si 3.875294 3.007262 3.211003 0.000000 10 C 4.656504 3.592832 3.301777 1.899320 0.000000 11 H 5.569384 4.293487 4.277564 2.493301 1.096618 12 H 5.134930 4.369689 3.671984 2.518994 1.094259 13 H 4.249261 3.114447 2.726728 2.533216 1.096250 14 C 5.318246 4.792111 4.798888 1.892941 3.098282 15 H 6.239799 5.496214 5.583213 2.504088 3.267081 16 H 5.473383 5.094651 5.300412 2.516273 4.061418 17 H 5.489443 5.227984 4.862726 2.501199 3.352846 18 C 4.463516 3.129901 4.202565 1.901863 3.066104 19 C 5.053560 3.981937 5.206373 2.885375 4.374079 20 C 5.966583 4.793545 6.252010 4.200147 5.492465 21 C 6.341088 4.909269 6.467021 4.733843 5.625386 22 C 5.888914 4.248877 5.700872 4.216241 4.692116 23 C 4.963480 3.311122 4.533469 2.907384 3.317186 24 H 4.974726 3.253897 4.206878 3.036775 2.802672 25 H 6.512457 4.804056 6.224960 5.063098 5.223617 26 H 7.229210 5.818571 7.440449 5.820909 6.666568 27 H 6.639150 5.645952 7.107380 5.039730 6.466985 28 H 5.133929 4.399986 5.426159 2.997232 4.735615 29 C 4.325847 4.703570 3.300408 3.678076 3.615554 30 H 5.294291 5.496562 4.235418 3.884875 3.722743 31 H 4.734652 5.314491 3.703060 4.702861 4.451236 32 H 3.931158 3.976542 2.577968 3.114116 2.713448 33 H 4.423070 5.381638 4.262260 4.589144 5.296681 34 H 3.068299 4.063293 3.679234 3.771134 5.123924 11 12 13 14 15 11 H 0.000000 12 H 1.763396 0.000000 13 H 1.768312 1.768882 0.000000 14 C 3.434248 3.191501 4.051637 0.000000 15 H 3.255200 3.349675 4.323996 1.096359 0.000000 16 H 4.392950 4.245169 4.936921 1.096343 1.769481 17 H 3.853502 3.092528 4.278324 1.095603 1.775555 18 C 3.108993 4.011333 3.449432 3.090689 3.322141 19 C 4.402187 5.225381 4.826679 3.470916 3.703135 20 C 5.362757 6.423054 5.839427 4.804786 4.892737 21 C 5.342824 6.652597 5.800887 5.645941 5.631030 22 C 4.346790 5.763219 4.726707 5.432350 5.398245 23 C 3.088950 4.390875 3.403331 4.292678 4.344081 24 H 2.515885 3.882878 2.665975 4.584433 4.612352 25 H 4.780504 6.297178 5.109540 6.364087 6.272029 26 H 6.328645 7.702460 6.801517 6.686129 6.625760 27 H 6.359122 7.348036 6.861160 5.389666 5.482597 28 H 4.895801 5.427369 5.302040 3.091576 3.465243 29 C 4.628665 3.017739 3.807547 3.982083 4.750244 30 H 4.589472 2.911502 4.158459 3.730832 4.342957 31 H 5.462288 3.798035 4.461445 5.077080 5.823369 32 H 3.761428 2.226078 2.753684 3.854600 4.537494 33 H 6.302650 4.909415 5.560473 4.508306 5.489776 34 H 6.062752 5.213120 5.342867 4.039362 5.135519 16 17 18 19 20 16 H 0.000000 17 H 1.764610 0.000000 18 C 3.293142 4.047960 0.000000 19 C 3.218187 4.505897 1.408334 0.000000 20 C 4.501257 5.864222 2.448317 1.395212 0.000000 21 C 5.557764 6.700602 2.832346 2.417157 1.396466 22 C 5.611313 6.417279 2.447496 2.781934 2.412434 23 C 4.638934 5.200520 1.406721 2.402028 2.783651 24 H 5.141069 5.351370 2.164147 3.396276 3.871114 25 H 6.627519 7.313952 3.427094 3.869272 3.399865 26 H 6.545327 7.752469 3.919454 3.403614 2.158376 27 H 4.889993 6.433256 3.428460 2.155314 1.087343 28 H 2.528215 4.064814 2.165737 1.088712 2.141121 29 C 4.635282 3.285140 5.533058 6.411122 7.762752 30 H 4.456146 2.847733 5.786141 6.631263 8.008112 31 H 5.714615 4.342407 6.518418 7.430464 8.762014 32 H 4.635673 3.399193 4.887340 5.930880 7.228601 33 H 4.672078 3.788502 6.266764 6.739248 8.077351 34 H 3.846101 3.864221 4.930728 5.104307 6.313445 21 22 23 24 25 21 C 0.000000 22 C 1.395037 0.000000 23 C 2.418398 1.397066 0.000000 24 H 3.394026 2.142157 1.087684 0.000000 25 H 2.156054 1.087357 2.156076 2.459507 0.000000 26 H 1.087108 2.157540 3.405143 4.290029 2.487174 27 H 2.157175 3.399526 3.870973 4.958449 4.300886 28 H 3.394145 3.870440 3.396554 4.309466 4.957796 29 C 8.329294 7.693613 6.326455 6.052690 8.389203 30 H 8.618439 8.007015 6.628302 6.369842 8.723366 31 H 9.280062 8.587890 7.224226 6.865441 9.225023 32 H 7.642451 6.882224 5.504245 5.116834 7.499997 33 H 8.912504 8.580223 7.331322 7.337742 9.421887 34 H 7.229107 7.121322 6.071463 6.340275 8.031934 26 27 28 29 30 26 H 0.000000 27 H 2.487663 0.000000 28 H 4.289775 2.459227 0.000000 29 C 9.408354 8.502929 6.208418 0.000000 30 H 9.705539 8.725822 6.373214 1.099839 0.000000 31 H 10.350289 9.513512 7.247589 1.098046 1.759051 32 H 8.713158 8.060899 5.908692 1.091671 1.773880 33 H 9.955410 8.594133 6.234580 2.194086 2.635155 34 H 8.200654 6.721805 4.559718 3.492734 4.109174 31 32 33 34 31 H 0.000000 32 H 1.765860 0.000000 33 H 2.474337 3.099099 0.000000 34 H 4.118360 3.828298 2.297335 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1930310 0.3318286 0.3283507 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.7242976347 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.001779 -0.007579 0.002801 Rot= 0.999998 -0.000419 -0.000418 -0.001745 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) = -796.931806774 A.U. after 12 cycles NFock= 12 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 0.000690554 -0.004375904 -0.000829991 2 6 -0.000963082 0.006569713 0.001297986 3 6 -0.001901052 0.001724257 0.000759851 4 1 0.002111609 -0.003797490 -0.001166702 5 6 0.000024533 0.000024745 -0.000076556 6 1 0.000000658 0.000006491 0.000022815 7 1 0.000001293 -0.000007434 0.000015063 8 1 0.000131524 -0.000097069 0.000105116 9 14 -0.000062174 -0.000096488 0.000124940 10 6 0.000181634 -0.000015225 -0.000262894 11 1 -0.000010493 0.000016105 0.000011749 12 1 -0.000074425 -0.000077304 -0.000133941 13 1 -0.000032970 0.000016534 0.000011643 14 6 -0.000034746 0.000044821 -0.000052613 15 1 0.000012339 -0.000005150 -0.000024863 16 1 0.000011638 -0.000005483 0.000007574 17 1 -0.000017124 0.000053513 0.000014924 18 6 -0.000060635 0.000063123 -0.000066695 19 6 -0.000047880 -0.000045738 0.000003174 20 6 0.000032999 -0.000011418 0.000063358 21 6 0.000061777 0.000033320 -0.000031561 22 6 -0.000104780 -0.000027877 -0.000037482 23 6 0.000053547 -0.000000813 0.000085828 24 1 -0.000005435 0.000009415 0.000007902 25 1 -0.000011216 0.000009944 0.000002900 26 1 -0.000014908 0.000009206 0.000003514 27 1 -0.000008473 0.000002843 -0.000020417 28 1 0.000043560 0.000037559 0.000016685 29 6 -0.000389940 0.000012830 -0.000024201 30 1 0.000107500 -0.000081324 0.000012067 31 1 0.000017159 -0.000001996 0.000056932 32 1 0.000104887 0.000228514 0.000010230 33 1 0.000011255 -0.000076956 -0.000023618 34 1 0.000140868 -0.000139265 0.000117282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569713 RMS 0.000960317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289671 RMS 0.000414867 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= -2.94D-04 DEPred=-3.08D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.3340D+00 8.2917D-01 Trust test= 9.52D-01 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00119 0.00181 0.00208 0.00234 Eigenvalues --- 0.00285 0.00950 0.01296 0.01897 0.02009 Eigenvalues --- 0.02095 0.02139 0.02162 0.02263 0.02363 Eigenvalues --- 0.02376 0.02491 0.02600 0.02780 0.03020 Eigenvalues --- 0.03298 0.03561 0.03882 0.04506 0.04621 Eigenvalues --- 0.05078 0.05127 0.05335 0.05394 0.05604 Eigenvalues --- 0.06779 0.07173 0.08248 0.09124 0.11377 Eigenvalues --- 0.12093 0.12740 0.12889 0.13285 0.13693 Eigenvalues --- 0.14215 0.14647 0.14862 0.15091 0.15460 Eigenvalues --- 0.15585 0.15871 0.15966 0.15991 0.16049 Eigenvalues --- 0.16096 0.16406 0.16469 0.16587 0.17014 Eigenvalues --- 0.17600 0.18664 0.19055 0.19740 0.20028 Eigenvalues --- 0.20433 0.21976 0.22009 0.23211 0.28243 Eigenvalues --- 0.28747 0.32612 0.33421 0.33711 0.33828 Eigenvalues --- 0.33873 0.33972 0.34051 0.34083 0.34101 Eigenvalues --- 0.34223 0.34305 0.34401 0.34527 0.34632 Eigenvalues --- 0.34750 0.34989 0.35112 0.35129 0.35140 Eigenvalues --- 0.35160 0.35227 0.36681 0.39835 0.41460 Eigenvalues --- 0.41679 0.45490 0.45726 0.46660 0.59826 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.64620374D-05 EMin= 9.08582863D-04 Quartic linear search produced a step of 0.01594. Iteration 1 RMS(Cart)= 0.00973910 RMS(Int)= 0.00004534 Iteration 2 RMS(Cart)= 0.00005962 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53236 0.00013 -0.00002 0.00013 0.00011 2.53246 R2 2.83982 0.00013 -0.00001 0.00002 0.00001 2.83983 R3 2.06144 0.00001 0.00000 0.00000 -0.00001 2.06143 R4 2.87270 -0.00023 0.00001 -0.00008 -0.00007 2.87263 R5 2.06319 -0.00001 0.00001 0.00009 0.00010 2.06329 R6 2.08093 0.00005 0.00000 0.00017 0.00017 2.08110 R7 2.92136 0.00010 0.00002 0.00053 0.00054 2.92190 R8 3.65063 -0.00019 0.00001 -0.00020 -0.00018 3.65045 R9 2.07321 -0.00001 0.00000 -0.00004 -0.00003 2.07318 R10 2.07265 0.00001 0.00000 0.00001 0.00002 2.07266 R11 2.07111 -0.00007 0.00001 -0.00005 -0.00005 2.07106 R12 3.58919 -0.00018 0.00004 -0.00038 -0.00035 3.58885 R13 3.57714 0.00010 0.00000 0.00044 0.00044 3.57758 R14 3.59400 -0.00001 0.00002 0.00000 0.00002 3.59402 R15 2.07231 0.00002 0.00000 0.00008 0.00007 2.07238 R16 2.06785 0.00012 0.00000 0.00011 0.00010 2.06795 R17 2.07161 -0.00001 0.00000 -0.00010 -0.00010 2.07152 R18 2.07182 -0.00002 0.00000 0.00002 0.00002 2.07184 R19 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R20 2.07039 -0.00001 0.00000 -0.00004 -0.00005 2.07034 R21 2.66137 0.00002 0.00000 0.00004 0.00004 2.66141 R22 2.65832 0.00005 -0.00001 0.00009 0.00008 2.65840 R23 2.63657 0.00002 0.00000 0.00001 0.00001 2.63658 R24 2.05737 0.00001 0.00000 0.00001 0.00001 2.05738 R25 2.63894 -0.00005 0.00000 -0.00008 -0.00007 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63624 0.00005 0.00000 0.00011 0.00010 2.63634 R28 2.05434 -0.00001 0.00000 -0.00002 -0.00002 2.05432 R29 2.64007 -0.00006 0.00000 -0.00012 -0.00012 2.63995 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05479 R31 2.05543 0.00000 0.00000 -0.00002 -0.00003 2.05540 R32 2.07839 -0.00013 0.00001 -0.00041 -0.00040 2.07800 R33 2.07501 -0.00004 -0.00001 -0.00005 -0.00006 2.07494 R34 2.06296 -0.00006 0.00000 -0.00053 -0.00052 2.06243 A1 2.24409 -0.00017 -0.00001 0.00000 -0.00001 2.24408 A2 2.03738 0.00009 0.00000 -0.00020 -0.00020 2.03718 A3 2.00044 0.00008 0.00001 0.00021 0.00023 2.00067 A4 2.28321 -0.00013 0.00006 0.00252 0.00256 2.28577 A5 2.01226 0.00031 0.00003 0.00037 0.00038 2.01263 A6 1.98680 -0.00012 -0.00004 -0.00250 -0.00257 1.98423 A7 1.83346 0.00011 -0.00005 -0.00052 -0.00060 1.83286 A8 1.96304 -0.00001 -0.00032 0.00006 -0.00026 1.96278 A9 2.07930 -0.00019 0.00054 0.00021 0.00074 2.08005 A10 1.87681 -0.00148 -0.00047 -0.00432 -0.00479 1.87201 A11 1.70921 0.00144 0.00043 0.00426 0.00469 1.71390 A12 1.96630 0.00010 -0.00012 0.00007 -0.00005 1.96625 A13 1.94068 -0.00004 0.00002 -0.00026 -0.00025 1.94044 A14 1.94471 -0.00005 0.00004 -0.00110 -0.00106 1.94364 A15 1.93916 0.00026 -0.00008 0.00194 0.00186 1.94102 A16 1.87986 0.00000 -0.00001 -0.00016 -0.00017 1.87969 A17 1.87149 -0.00007 0.00001 0.00008 0.00009 1.87158 A18 1.88488 -0.00011 0.00003 -0.00052 -0.00049 1.88440 A19 2.02272 -0.00036 0.00004 -0.00186 -0.00183 2.02089 A20 1.91651 0.00013 0.00010 0.00097 0.00108 1.91759 A21 1.82701 0.00014 -0.00012 0.00119 0.00106 1.82808 A22 1.91238 0.00009 0.00005 0.00045 0.00050 1.91288 A23 1.87682 0.00016 -0.00006 0.00036 0.00031 1.87712 A24 1.90357 -0.00015 -0.00002 -0.00113 -0.00116 1.90241 A25 1.91522 0.00001 0.00000 0.00013 0.00013 1.91535 A26 1.95046 -0.00002 0.00002 0.00011 0.00013 1.95059 A27 1.96724 0.00003 -0.00001 -0.00013 -0.00014 1.96710 A28 1.87095 0.00004 -0.00002 -0.00023 -0.00025 1.87070 A29 1.87605 -0.00002 0.00001 0.00006 0.00007 1.87612 A30 1.87987 -0.00004 0.00001 0.00005 0.00005 1.87993 A31 1.93674 -0.00001 -0.00001 -0.00065 -0.00066 1.93608 A32 1.95258 -0.00002 -0.00002 -0.00047 -0.00048 1.95210 A33 1.93370 0.00008 0.00003 0.00161 0.00165 1.93535 A34 1.87806 0.00000 0.00001 -0.00027 -0.00027 1.87779 A35 1.88841 -0.00004 0.00000 -0.00041 -0.00042 1.88799 A36 1.87150 -0.00001 -0.00001 0.00016 0.00015 1.87165 A37 2.10444 0.00002 -0.00002 -0.00008 -0.00010 2.10433 A38 2.13404 0.00002 0.00002 0.00020 0.00021 2.13425 A39 2.04448 -0.00004 0.00000 -0.00011 -0.00011 2.04438 A40 2.12383 0.00002 0.00000 0.00011 0.00011 2.12393 A41 2.09005 0.00005 -0.00001 0.00021 0.00020 2.09025 A42 2.06930 -0.00007 0.00001 -0.00032 -0.00031 2.06899 A43 2.09367 0.00000 0.00000 -0.00003 -0.00003 2.09364 A44 2.09416 -0.00003 0.00000 -0.00014 -0.00014 2.09402 A45 2.09536 0.00003 0.00000 0.00017 0.00017 2.09552 A46 2.08714 -0.00002 0.00000 -0.00006 -0.00006 2.08709 A47 2.09765 0.00000 0.00000 0.00003 0.00003 2.09768 A48 2.09839 0.00001 0.00000 0.00002 0.00002 2.09842 A49 2.09492 0.00002 0.00000 0.00008 0.00008 2.09500 A50 2.09561 -0.00001 0.00000 -0.00011 -0.00011 2.09551 A51 2.09265 -0.00001 0.00000 0.00002 0.00002 2.09268 A52 2.12233 0.00001 0.00000 0.00000 0.00000 2.12233 A53 2.09121 0.00000 0.00000 0.00007 0.00008 2.09128 A54 2.06965 -0.00001 0.00000 -0.00008 -0.00008 2.06957 A55 1.94983 -0.00001 0.00004 -0.00001 0.00003 1.94987 A56 1.92396 0.00013 -0.00002 0.00103 0.00102 1.92498 A57 1.96688 -0.00022 -0.00001 -0.00196 -0.00197 1.96490 A58 1.85572 0.00002 0.00000 0.00066 0.00066 1.85638 A59 1.88636 0.00000 0.00001 0.00003 0.00005 1.88641 A60 1.87618 0.00011 -0.00003 0.00039 0.00036 1.87654 D1 -0.09363 0.00116 0.00035 0.00750 0.00786 -0.08577 D2 3.09741 -0.00062 -0.00042 -0.00301 -0.00344 3.09397 D3 3.10542 0.00110 0.00031 0.00718 0.00750 3.11292 D4 0.01327 -0.00068 -0.00046 -0.00333 -0.00380 0.00948 D5 1.96555 -0.00006 -0.00075 0.00930 0.00855 1.97410 D6 -2.25837 0.00004 -0.00074 0.01080 0.01006 -2.24831 D7 -0.16226 0.00012 -0.00079 0.01069 0.00990 -0.15236 D8 -1.23249 0.00000 -0.00071 0.00960 0.00889 -1.22359 D9 0.82678 0.00010 -0.00070 0.01110 0.01040 0.83718 D10 2.92288 0.00018 -0.00075 0.01099 0.01024 2.93313 D11 -2.79252 -0.00329 0.00000 0.00000 0.00000 -2.79252 D12 1.45442 -0.00158 0.00077 0.00544 0.00621 1.46063 D13 -0.90291 -0.00152 0.00073 0.00501 0.00575 -0.89717 D14 0.30020 -0.00152 0.00077 0.01045 0.01122 0.31141 D15 -1.73604 0.00019 0.00154 0.01589 0.01743 -1.71861 D16 2.18981 0.00025 0.00150 0.01547 0.01697 2.20677 D17 0.93187 -0.00017 -0.00026 -0.00627 -0.00652 0.92535 D18 3.02925 -0.00022 -0.00023 -0.00739 -0.00762 3.02163 D19 -1.15121 -0.00022 -0.00023 -0.00748 -0.00770 -1.15891 D20 -1.07830 0.00060 0.00029 -0.00306 -0.00277 -1.08107 D21 1.01908 0.00054 0.00031 -0.00419 -0.00387 1.01521 D22 3.12180 0.00055 0.00032 -0.00427 -0.00395 3.11785 D23 -2.94197 -0.00035 0.00009 -0.00580 -0.00571 -2.94768 D24 -0.84459 -0.00041 0.00011 -0.00693 -0.00682 -0.85140 D25 1.25813 -0.00041 0.00012 -0.00701 -0.00689 1.25124 D26 1.57446 -0.00045 0.00069 0.00085 0.00154 1.57599 D27 -0.60360 -0.00039 0.00051 0.00087 0.00137 -0.60223 D28 -2.64484 -0.00036 0.00055 0.00108 0.00163 -2.64321 D29 -2.75053 0.00055 0.00108 0.00311 0.00420 -2.74633 D30 1.35460 0.00061 0.00090 0.00313 0.00404 1.35863 D31 -0.68664 0.00065 0.00095 0.00334 0.00430 -0.68235 D32 -0.78152 -0.00035 0.00073 0.00042 0.00116 -0.78037 D33 -2.95958 -0.00029 0.00055 0.00044 0.00099 -2.95859 D34 1.28237 -0.00026 0.00060 0.00065 0.00125 1.28362 D35 2.77467 0.00005 -0.00065 -0.00009 -0.00074 2.77393 D36 -1.43554 0.00009 -0.00066 -0.00023 -0.00089 -1.43643 D37 0.68454 0.00005 -0.00065 -0.00018 -0.00082 0.68371 D38 -1.32834 0.00002 -0.00044 0.00017 -0.00027 -1.32861 D39 0.74464 0.00006 -0.00045 0.00003 -0.00042 0.74422 D40 2.86471 0.00001 -0.00044 0.00008 -0.00036 2.86436 D41 0.73845 -0.00002 -0.00047 -0.00073 -0.00120 0.73725 D42 2.81143 0.00002 -0.00049 -0.00087 -0.00135 2.81008 D43 -1.35167 -0.00003 -0.00047 -0.00082 -0.00129 -1.35296 D44 -3.08628 -0.00015 0.00006 0.00324 0.00330 -3.08298 D45 -0.98856 -0.00017 0.00005 0.00213 0.00218 -0.98638 D46 1.09876 -0.00014 0.00004 0.00312 0.00317 1.10192 D47 0.95652 0.00017 -0.00010 0.00460 0.00450 0.96101 D48 3.05424 0.00014 -0.00011 0.00349 0.00338 3.05762 D49 -1.14163 0.00017 -0.00012 0.00448 0.00436 -1.13727 D50 -1.09360 0.00001 -0.00005 0.00456 0.00451 -1.08908 D51 1.00412 -0.00001 -0.00006 0.00345 0.00339 1.00752 D52 3.09144 0.00002 -0.00006 0.00444 0.00438 3.09582 D53 1.27504 0.00013 0.00009 -0.00336 -0.00327 1.27177 D54 -1.84285 0.00013 0.00012 -0.00343 -0.00332 -1.84617 D55 -2.84755 -0.00013 0.00004 -0.00470 -0.00466 -2.85221 D56 0.31774 -0.00013 0.00006 -0.00477 -0.00471 0.31304 D57 -0.77508 -0.00002 0.00005 -0.00458 -0.00453 -0.77961 D58 2.39021 -0.00002 0.00007 -0.00465 -0.00458 2.38563 D59 -3.11885 0.00001 0.00002 0.00028 0.00030 -3.11855 D60 0.02694 0.00001 0.00001 0.00035 0.00035 0.02729 D61 0.00022 0.00001 -0.00001 0.00036 0.00035 0.00057 D62 -3.13717 0.00001 -0.00002 0.00042 0.00040 -3.13677 D63 3.11595 0.00000 -0.00003 0.00003 0.00000 3.11594 D64 -0.02715 -0.00001 -0.00002 -0.00014 -0.00016 -0.02731 D65 -0.00272 0.00000 -0.00001 -0.00004 -0.00005 -0.00276 D66 3.13738 -0.00001 0.00000 -0.00021 -0.00021 3.13717 D67 0.00159 0.00000 0.00001 -0.00018 -0.00017 0.00141 D68 -3.13776 0.00000 0.00001 -0.00004 -0.00003 -3.13779 D69 3.13903 0.00000 0.00002 -0.00024 -0.00022 3.13881 D70 -0.00031 0.00000 0.00002 -0.00010 -0.00008 -0.00039 D71 -0.00093 -0.00001 0.00000 -0.00032 -0.00032 -0.00125 D72 3.14148 0.00001 -0.00001 0.00027 0.00026 -3.14145 D73 3.13841 -0.00001 0.00000 -0.00046 -0.00046 3.13795 D74 -0.00236 0.00000 -0.00001 0.00012 0.00012 -0.00225 D75 -0.00151 0.00001 -0.00001 0.00062 0.00062 -0.00090 D76 -3.14100 0.00001 -0.00001 0.00029 0.00029 -3.14071 D77 3.13926 0.00000 0.00000 0.00004 0.00004 3.13930 D78 -0.00023 0.00000 0.00000 -0.00029 -0.00029 -0.00052 D79 0.00341 0.00000 0.00001 -0.00045 -0.00043 0.00297 D80 -3.13670 0.00000 0.00000 -0.00028 -0.00028 -3.13698 D81 -3.14029 0.00000 0.00001 -0.00012 -0.00011 -3.14039 D82 0.00279 0.00000 0.00000 0.00005 0.00005 0.00284 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.066201 0.001800 NO RMS Displacement 0.009743 0.001200 NO Predicted change in Energy=-1.340649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432873 0.475304 -0.182946 2 6 0 1.661922 0.561953 0.344178 3 6 0 2.149116 0.377409 1.772247 4 1 0 3.124130 0.888069 1.809312 5 6 0 2.395402 -1.107721 2.125069 6 1 0 3.059039 -1.584263 1.392897 7 1 0 2.859652 -1.211921 3.113298 8 1 0 1.457566 -1.674779 2.130623 9 14 0 1.276422 1.346070 3.197627 10 6 0 -0.189369 0.462304 4.020509 11 1 0 -0.368338 0.888920 5.014806 12 1 0 -1.112076 0.585154 3.445148 13 1 0 -0.017244 -0.612615 4.149254 14 6 0 0.724684 3.047010 2.575941 15 1 0 0.279943 3.635188 3.387288 16 1 0 1.563210 3.624456 2.169266 17 1 0 -0.019230 2.948694 1.777682 18 6 0 2.622904 1.577256 4.520751 19 6 0 3.673956 2.493079 4.320691 20 6 0 4.688614 2.661722 5.263378 21 6 0 4.678734 1.910446 6.440449 22 6 0 3.649719 0.995554 6.664914 23 6 0 2.636850 0.835744 5.716138 24 1 0 1.843859 0.119007 5.917336 25 1 0 3.633853 0.407066 7.579114 26 1 0 5.467361 2.038909 7.177572 27 1 0 5.484993 3.379473 5.081924 28 1 0 3.702855 3.092590 3.412363 29 6 0 -0.847292 0.062791 0.487382 30 1 0 -1.556291 0.900106 0.560905 31 1 0 -1.349963 -0.717585 -0.099106 32 1 0 -0.685820 -0.333535 1.491370 33 1 0 0.341139 0.682054 -1.250103 34 1 0 2.451414 0.842736 -0.355815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340123 0.000000 3 C 2.603431 1.520130 0.000000 4 H 3.373770 2.095476 1.101272 0.000000 5 C 3.418248 2.548995 1.546205 2.148005 0.000000 6 H 3.690778 2.767308 2.195455 2.508000 1.097079 7 H 4.427325 3.499887 2.197555 2.486018 1.096806 8 H 3.320460 2.869864 2.195028 3.073900 1.095957 9 Si 3.591390 2.984228 1.931737 2.356100 2.902342 10 C 4.249281 4.117356 3.245058 4.006238 3.569134 11 H 5.275381 5.103295 4.136835 4.740519 4.469386 12 H 3.944870 4.160723 3.671121 4.551171 4.112279 13 H 4.489335 4.321783 3.365029 4.194711 3.187995 14 C 3.782894 3.469105 3.130767 3.317543 4.500709 15 H 4.770201 4.540391 4.088433 4.257472 5.344488 16 H 4.089954 3.566457 3.323285 3.170781 4.804997 17 H 3.188435 3.252343 3.363519 3.758708 4.733458 18 C 5.304272 4.404326 3.036179 2.842202 3.605573 19 C 5.904132 4.856972 3.646336 3.030741 4.406952 20 C 7.249427 6.145601 4.884171 4.186171 5.414472 21 C 7.997270 6.934270 5.526416 4.990939 5.739812 22 C 7.583663 6.640109 5.154814 4.885148 5.158224 23 C 6.307664 5.466571 4.000279 3.937444 4.090371 24 H 6.271465 5.593692 4.164338 4.371088 4.023724 25 H 8.396458 7.500453 5.993749 5.812211 5.794390 26 H 9.053626 7.959776 6.556590 5.969370 6.698209 27 H 7.853469 6.708243 5.576238 4.742443 6.198668 28 H 5.519892 4.470266 3.532180 2.786505 4.583577 29 C 1.502775 2.562387 3.275412 4.266236 3.816697 30 H 2.165766 3.243179 3.933268 4.844069 4.700410 31 H 2.146746 3.302298 4.116373 5.122274 4.373433 32 H 2.170030 2.762217 2.936187 4.013617 3.239578 33 H 1.090864 2.073795 3.534995 4.140954 4.337635 34 H 2.058979 1.091846 2.199219 2.267681 3.156296 6 7 8 9 10 6 H 0.000000 7 H 1.771490 0.000000 8 H 1.765545 1.773621 0.000000 9 Si 3.875774 3.009492 3.208869 0.000000 10 C 4.652413 3.594800 3.294115 1.899137 0.000000 11 H 5.566127 4.295251 4.269074 2.493263 1.096657 12 H 5.129942 4.371982 3.665833 2.518965 1.094313 13 H 4.243244 3.115910 2.716271 2.532906 1.096200 14 C 5.319539 4.794302 4.799033 1.893173 3.098867 15 H 6.240484 5.497675 5.582271 2.503797 3.269314 16 H 5.474578 5.095341 5.300429 2.516111 4.061753 17 H 5.492859 5.232833 4.866415 2.502671 3.352813 18 C 4.468656 3.133126 4.200769 1.901873 3.066308 19 C 5.057155 3.980944 5.203828 2.885320 4.374864 20 C 5.971978 4.793021 6.249725 4.200157 5.493349 21 C 6.349345 4.912043 6.465629 4.733935 5.625980 22 C 5.899028 4.255717 5.700527 4.216335 4.692103 23 C 4.972433 3.319239 4.533140 2.907593 3.316946 24 H 4.984811 3.265859 4.207860 3.037184 2.801753 25 H 6.524192 4.812901 6.225461 5.063264 5.223385 26 H 7.238084 5.821199 7.439195 5.820993 6.667182 27 H 6.643256 5.643474 7.104633 5.039580 6.467987 28 H 5.134754 4.396504 5.423282 2.997335 4.736840 29 C 4.334993 4.718236 3.321409 3.674560 3.616000 30 H 5.307125 5.520500 4.263494 3.895568 3.745532 31 H 4.734607 5.318342 3.710813 4.693082 4.439634 32 H 3.949429 3.996572 2.608004 3.095607 2.697474 33 H 4.416857 5.382315 4.269705 4.593253 5.301800 34 H 3.052462 4.052533 3.675322 3.776361 5.125493 11 12 13 14 15 11 H 0.000000 12 H 1.763306 0.000000 13 H 1.768348 1.768919 0.000000 14 C 3.435129 3.192169 4.051990 0.000000 15 H 3.257463 3.353173 4.325822 1.096371 0.000000 16 H 4.394443 4.245278 4.936695 1.096337 1.769312 17 H 3.852729 3.092099 4.278701 1.095579 1.775277 18 C 3.108927 4.011392 3.450207 3.089612 3.318025 19 C 4.404005 5.226170 4.826974 3.471196 3.700673 20 C 5.364455 6.423870 5.840175 4.804530 4.889145 21 C 5.343118 6.652947 5.802380 5.644529 5.625468 22 C 4.344998 5.762813 4.728781 5.429917 5.391279 23 C 3.086397 4.390289 3.405449 4.290328 4.337677 24 H 2.510207 3.881566 2.669286 4.581558 4.605486 25 H 4.777593 6.296447 5.112162 6.361156 6.264255 26 H 6.328934 7.702817 6.803100 6.684629 6.619945 27 H 6.361512 7.349053 6.861577 5.389900 5.479939 28 H 4.898836 5.428800 5.301951 3.093732 3.465742 29 C 4.627035 3.015186 3.815030 3.967210 4.737312 30 H 4.609620 2.935197 4.187271 3.724569 4.340607 31 H 5.449453 3.783577 4.453731 5.062827 5.810178 32 H 3.742965 2.200666 2.754855 3.820196 4.503105 33 H 6.308347 4.915954 5.563961 4.514282 5.498194 34 H 6.066028 5.216524 5.339285 4.054087 5.150135 16 17 18 19 20 16 H 0.000000 17 H 1.764684 0.000000 18 C 3.292941 4.047981 0.000000 19 C 3.219300 4.507117 1.408355 0.000000 20 C 4.502059 5.864830 2.448411 1.395217 0.000000 21 C 5.557636 6.700017 2.832435 2.417108 1.396427 22 C 5.610302 6.415683 2.447480 2.781825 2.412410 23 C 4.637878 5.199111 1.406763 2.402003 2.783688 24 H 5.139548 5.349296 2.164220 3.396284 3.871136 25 H 6.626131 7.311738 3.427090 3.869157 3.399798 26 H 6.545187 7.751723 3.919535 3.403577 2.158351 27 H 4.891214 6.434288 3.428477 2.155232 1.087341 28 H 2.531057 4.067776 2.165885 1.088719 2.140941 29 C 4.617869 3.267873 5.532082 6.406422 7.759564 30 H 4.442995 2.835457 5.796947 6.635438 8.013450 31 H 5.699598 4.328370 6.510995 7.421774 8.754448 32 H 4.602540 3.361449 4.876057 5.916287 7.216935 33 H 4.673679 3.799343 6.269817 6.739528 8.077441 34 H 3.860429 3.884707 4.934555 5.107637 6.315782 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418450 1.397004 0.000000 24 H 3.394027 2.142041 1.087671 0.000000 25 H 2.156034 1.087351 2.156029 2.459383 0.000000 26 H 1.087100 2.157598 3.405170 4.289986 2.487146 27 H 2.157239 3.399581 3.871007 4.958468 4.300915 28 H 3.393982 3.870333 3.396631 4.309635 4.957683 29 C 8.330053 7.697730 6.330607 6.060515 8.395942 30 H 8.629331 8.023128 6.645525 6.392377 8.742765 31 H 9.274562 8.583917 7.219735 6.862795 9.222707 32 H 7.635920 6.879603 5.500547 5.117933 7.501246 33 H 8.914497 8.584433 7.336377 7.344887 9.427230 34 H 7.231194 7.123899 6.074788 6.343921 8.034368 26 27 28 29 30 26 H 0.000000 27 H 2.487802 0.000000 28 H 4.289584 2.458812 0.000000 29 C 9.409491 8.497531 6.199922 0.000000 30 H 9.716421 8.727345 6.371531 1.099628 0.000000 31 H 10.345250 9.505029 7.237321 1.098013 1.759292 32 H 8.707641 8.047201 5.889738 1.091393 1.773515 33 H 9.957154 8.592431 6.233009 2.194245 2.632022 34 H 8.202359 6.723589 4.563673 3.492958 4.111613 31 32 33 34 31 H 0.000000 32 H 1.765841 0.000000 33 H 2.478631 3.098668 0.000000 34 H 4.117155 3.825956 2.297570 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1930409 0.3318065 0.3282184 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.6732244523 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000301 -0.000111 -0.000264 Rot= 1.000000 -0.000118 -0.000010 -0.000180 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) = -796.931823135 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 0.000664082 -0.004221713 -0.000706713 2 6 -0.000646862 0.005825841 0.000998475 3 6 -0.001768614 0.001667793 0.000823776 4 1 0.001801268 -0.003375861 -0.001040295 5 6 -0.000127124 -0.000032621 -0.000015610 6 1 0.000007736 0.000008722 0.000003429 7 1 0.000004434 -0.000013353 0.000022015 8 1 0.000054370 -0.000049713 0.000018106 9 14 0.000096771 0.000006202 0.000076075 10 6 0.000094934 0.000050427 -0.000135913 11 1 -0.000012521 -0.000000833 -0.000003723 12 1 -0.000041692 -0.000069435 -0.000024690 13 1 -0.000031458 -0.000008561 0.000014615 14 6 -0.000042497 0.000034960 -0.000014285 15 1 0.000010294 -0.000006758 -0.000010103 16 1 0.000019715 -0.000011945 -0.000006121 17 1 0.000002188 0.000007164 -0.000006442 18 6 -0.000029471 0.000016844 -0.000055451 19 6 -0.000041824 -0.000032606 -0.000017380 20 6 0.000010194 -0.000008586 0.000045074 21 6 0.000005546 0.000033861 0.000006977 22 6 -0.000013563 -0.000021765 -0.000018381 23 6 0.000023404 0.000020676 0.000044979 24 1 -0.000006269 0.000001504 -0.000006109 25 1 -0.000016163 0.000004806 0.000005827 26 1 -0.000006994 -0.000000405 0.000004623 27 1 0.000000548 -0.000004703 -0.000010954 28 1 0.000021924 0.000010804 -0.000002560 29 6 -0.000102517 0.000041552 0.000015339 30 1 0.000023402 -0.000008445 -0.000009349 31 1 0.000028531 0.000004302 -0.000008899 32 1 0.000007904 0.000089394 -0.000005632 33 1 0.000007979 -0.000003597 -0.000010114 34 1 0.000002345 0.000046047 0.000029414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005825841 RMS 0.000866330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003067839 RMS 0.000372260 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= -1.64D-05 DEPred=-1.34D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.3945D+00 1.4109D-01 Trust test= 1.22D+00 RLast= 4.70D-02 DXMaxT set to 8.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00119 0.00173 0.00203 0.00234 Eigenvalues --- 0.00270 0.00925 0.01296 0.01969 0.02030 Eigenvalues --- 0.02095 0.02139 0.02164 0.02265 0.02364 Eigenvalues --- 0.02378 0.02492 0.02603 0.02788 0.03019 Eigenvalues --- 0.03317 0.03540 0.03877 0.04396 0.04611 Eigenvalues --- 0.05073 0.05109 0.05297 0.05391 0.05444 Eigenvalues --- 0.06778 0.07166 0.08062 0.09060 0.11478 Eigenvalues --- 0.12048 0.12546 0.12902 0.13471 0.13693 Eigenvalues --- 0.14191 0.14603 0.14874 0.15101 0.15372 Eigenvalues --- 0.15618 0.15850 0.15923 0.15991 0.16034 Eigenvalues --- 0.16098 0.16374 0.16477 0.16573 0.17021 Eigenvalues --- 0.17597 0.18657 0.18972 0.19735 0.20027 Eigenvalues --- 0.20335 0.21976 0.22007 0.23206 0.28268 Eigenvalues --- 0.28728 0.32607 0.33340 0.33700 0.33826 Eigenvalues --- 0.33859 0.33976 0.34052 0.34082 0.34101 Eigenvalues --- 0.34222 0.34277 0.34369 0.34527 0.34629 Eigenvalues --- 0.34736 0.34968 0.35111 0.35129 0.35140 Eigenvalues --- 0.35159 0.35227 0.36694 0.39562 0.41459 Eigenvalues --- 0.41672 0.45490 0.45726 0.46666 0.59843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.62193648D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29324 -0.29324 Iteration 1 RMS(Cart)= 0.01337623 RMS(Int)= 0.00003522 Iteration 2 RMS(Cart)= 0.00006463 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 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 2.53246 -0.00001 0.00003 -0.00005 -0.00002 2.53245 R2 2.83983 0.00002 0.00000 -0.00008 -0.00008 2.83976 R3 2.06143 0.00001 0.00000 0.00003 0.00003 2.06147 R4 2.87263 -0.00007 -0.00002 -0.00020 -0.00022 2.87241 R5 2.06329 -0.00001 0.00003 0.00002 0.00005 2.06334 R6 2.08110 -0.00001 0.00005 -0.00012 -0.00007 2.08103 R7 2.92190 0.00007 0.00016 0.00021 0.00037 2.92228 R8 3.65045 -0.00012 -0.00005 -0.00038 -0.00043 3.65002 R9 2.07318 0.00000 -0.00001 0.00002 0.00001 2.07319 R10 2.07266 0.00002 0.00000 0.00016 0.00016 2.07283 R11 2.07106 -0.00002 -0.00001 -0.00008 -0.00010 2.07096 R12 3.58885 -0.00005 -0.00010 -0.00010 -0.00020 3.58865 R13 3.57758 0.00003 0.00013 0.00000 0.00012 3.57770 R14 3.59402 -0.00003 0.00001 -0.00019 -0.00019 3.59383 R15 2.07238 0.00000 0.00002 0.00001 0.00003 2.07241 R16 2.06795 0.00004 0.00003 0.00008 0.00011 2.06806 R17 2.07152 0.00001 -0.00003 0.00004 0.00001 2.07153 R18 2.07184 -0.00001 0.00001 -0.00002 -0.00002 2.07182 R19 2.07178 0.00001 0.00000 0.00002 0.00002 2.07180 R20 2.07034 0.00000 -0.00001 -0.00003 -0.00004 2.07030 R21 2.66141 -0.00001 0.00001 0.00006 0.00007 2.66148 R22 2.65840 0.00002 0.00002 -0.00009 -0.00007 2.65833 R23 2.63658 0.00002 0.00000 -0.00006 -0.00006 2.63652 R24 2.05738 0.00001 0.00000 0.00005 0.00005 2.05743 R25 2.63886 -0.00002 -0.00002 0.00009 0.00007 2.63893 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63634 0.00001 0.00003 -0.00009 -0.00006 2.63629 R28 2.05432 0.00000 0.00000 0.00000 -0.00001 2.05431 R29 2.63995 -0.00001 -0.00003 0.00010 0.00007 2.64002 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05540 0.00000 -0.00001 0.00000 0.00000 2.05540 R32 2.07800 -0.00002 -0.00012 -0.00002 -0.00014 2.07786 R33 2.07494 -0.00001 -0.00002 0.00001 0.00000 2.07494 R34 2.06243 -0.00003 -0.00015 -0.00014 -0.00030 2.06214 A1 2.24408 0.00006 0.00000 0.00077 0.00077 2.24485 A2 2.03718 -0.00003 -0.00006 -0.00033 -0.00039 2.03679 A3 2.00067 -0.00002 0.00007 -0.00032 -0.00026 2.00041 A4 2.28577 0.00002 0.00075 0.00055 0.00129 2.28707 A5 2.01263 0.00005 0.00011 -0.00025 -0.00015 2.01249 A6 1.98423 -0.00003 -0.00075 -0.00026 -0.00102 1.98322 A7 1.83286 0.00004 -0.00017 0.00000 -0.00018 1.83268 A8 1.96278 -0.00032 -0.00008 -0.00097 -0.00105 1.96173 A9 2.08005 0.00031 0.00022 0.00151 0.00172 2.08177 A10 1.87201 -0.00110 -0.00141 -0.00028 -0.00169 1.87032 A11 1.71390 0.00108 0.00138 0.00067 0.00205 1.71595 A12 1.96625 -0.00001 -0.00001 -0.00078 -0.00080 1.96545 A13 1.94044 -0.00004 -0.00007 -0.00031 -0.00038 1.94006 A14 1.94364 0.00000 -0.00031 0.00018 -0.00013 1.94351 A15 1.94102 0.00011 0.00054 0.00040 0.00095 1.94197 A16 1.87969 0.00000 -0.00005 -0.00034 -0.00039 1.87930 A17 1.87158 -0.00003 0.00003 0.00003 0.00006 1.87164 A18 1.88440 -0.00004 -0.00014 0.00001 -0.00013 1.88427 A19 2.02089 -0.00013 -0.00054 -0.00184 -0.00238 2.01851 A20 1.91759 0.00005 0.00032 0.00103 0.00135 1.91894 A21 1.82808 0.00003 0.00031 -0.00056 -0.00024 1.82783 A22 1.91288 0.00003 0.00015 0.00060 0.00074 1.91362 A23 1.87712 0.00007 0.00009 0.00070 0.00079 1.87791 A24 1.90241 -0.00005 -0.00034 0.00009 -0.00025 1.90216 A25 1.91535 0.00001 0.00004 0.00061 0.00065 1.91600 A26 1.95059 0.00006 0.00004 0.00057 0.00060 1.95120 A27 1.96710 0.00002 -0.00004 -0.00030 -0.00034 1.96676 A28 1.87070 -0.00001 -0.00007 -0.00031 -0.00039 1.87031 A29 1.87612 -0.00002 0.00002 -0.00019 -0.00017 1.87596 A30 1.87993 -0.00006 0.00002 -0.00042 -0.00040 1.87952 A31 1.93608 -0.00001 -0.00019 -0.00001 -0.00020 1.93587 A32 1.95210 -0.00002 -0.00014 -0.00046 -0.00060 1.95150 A33 1.93535 0.00002 0.00048 0.00012 0.00061 1.93595 A34 1.87779 0.00001 -0.00008 0.00007 -0.00001 1.87778 A35 1.88799 0.00000 -0.00012 0.00024 0.00012 1.88811 A36 1.87165 0.00000 0.00004 0.00005 0.00010 1.87175 A37 2.10433 -0.00002 -0.00003 -0.00039 -0.00042 2.10392 A38 2.13425 0.00004 0.00006 0.00046 0.00052 2.13477 A39 2.04438 -0.00002 -0.00003 -0.00008 -0.00011 2.04427 A40 2.12393 0.00001 0.00003 0.00002 0.00005 2.12398 A41 2.09025 0.00002 0.00006 0.00001 0.00007 2.09032 A42 2.06899 -0.00002 -0.00009 -0.00002 -0.00011 2.06888 A43 2.09364 0.00001 -0.00001 0.00005 0.00005 2.09369 A44 2.09402 -0.00002 -0.00004 -0.00003 -0.00007 2.09395 A45 2.09552 0.00001 0.00005 -0.00002 0.00002 2.09555 A46 2.08709 -0.00001 -0.00002 -0.00007 -0.00009 2.08700 A47 2.09768 0.00001 0.00001 -0.00006 -0.00005 2.09763 A48 2.09842 0.00001 0.00001 0.00013 0.00014 2.09855 A49 2.09500 0.00000 0.00002 0.00000 0.00002 2.09503 A50 2.09551 0.00000 -0.00003 0.00013 0.00010 2.09561 A51 2.09268 -0.00001 0.00001 -0.00013 -0.00013 2.09255 A52 2.12233 0.00001 0.00000 0.00007 0.00007 2.12240 A53 2.09128 -0.00001 0.00002 0.00001 0.00004 2.09132 A54 2.06957 0.00000 -0.00002 -0.00009 -0.00011 2.06946 A55 1.94987 -0.00001 0.00001 -0.00046 -0.00045 1.94942 A56 1.92498 -0.00001 0.00030 0.00014 0.00044 1.92541 A57 1.96490 -0.00002 -0.00058 0.00016 -0.00042 1.96449 A58 1.85638 0.00002 0.00019 0.00010 0.00030 1.85668 A59 1.88641 -0.00001 0.00001 -0.00007 -0.00006 1.88635 A60 1.87654 0.00005 0.00010 0.00014 0.00024 1.87678 D1 -0.08577 0.00093 0.00230 0.00426 0.00656 -0.07921 D2 3.09397 -0.00067 -0.00101 0.00271 0.00170 3.09567 D3 3.11292 0.00087 0.00220 0.00161 0.00381 3.11674 D4 0.00948 -0.00072 -0.00111 0.00007 -0.00105 0.00843 D5 1.97410 -0.00002 0.00251 0.00348 0.00599 1.98009 D6 -2.24831 -0.00001 0.00295 0.00341 0.00636 -2.24195 D7 -0.15236 0.00003 0.00290 0.00379 0.00669 -0.14567 D8 -1.22359 0.00004 0.00261 0.00608 0.00868 -1.21491 D9 0.83718 0.00004 0.00305 0.00600 0.00905 0.84623 D10 2.93313 0.00008 0.00300 0.00639 0.00939 2.94252 D11 -2.79252 -0.00307 0.00000 0.00000 0.00000 -2.79253 D12 1.46063 -0.00161 0.00182 0.00082 0.00265 1.46328 D13 -0.89717 -0.00156 0.00169 0.00154 0.00323 -0.89394 D14 0.31141 -0.00149 0.00329 0.00152 0.00481 0.31622 D15 -1.71861 -0.00004 0.00511 0.00235 0.00746 -1.71116 D16 2.20677 0.00002 0.00498 0.00306 0.00804 2.21481 D17 0.92535 -0.00029 -0.00191 0.00181 -0.00010 0.92526 D18 3.02163 -0.00031 -0.00224 0.00130 -0.00094 3.02069 D19 -1.15891 -0.00029 -0.00226 0.00171 -0.00055 -1.15946 D20 -1.08107 0.00050 -0.00081 0.00251 0.00169 -1.07937 D21 1.01521 0.00048 -0.00114 0.00199 0.00085 1.01606 D22 3.11785 0.00049 -0.00116 0.00240 0.00124 3.11909 D23 -2.94768 -0.00018 -0.00167 0.00222 0.00054 -2.94713 D24 -0.85140 -0.00020 -0.00200 0.00170 -0.00030 -0.85170 D25 1.25124 -0.00018 -0.00202 0.00211 0.00009 1.25133 D26 1.57599 -0.00036 0.00045 0.00946 0.00991 1.58590 D27 -0.60223 -0.00034 0.00040 0.00921 0.00961 -0.59262 D28 -2.64321 -0.00032 0.00048 0.00892 0.00939 -2.63381 D29 -2.74633 0.00052 0.00123 0.01048 0.01172 -2.73462 D30 1.35863 0.00054 0.00118 0.01024 0.01142 1.37005 D31 -0.68235 0.00055 0.00126 0.00994 0.01120 -0.67114 D32 -0.78037 -0.00018 0.00034 0.01025 0.01059 -0.76978 D33 -2.95859 -0.00016 0.00029 0.01000 0.01030 -2.94829 D34 1.28362 -0.00015 0.00037 0.00971 0.01008 1.29369 D35 2.77393 0.00001 -0.00022 0.00129 0.00107 2.77500 D36 -1.43643 0.00003 -0.00026 0.00165 0.00139 -1.43504 D37 0.68371 0.00002 -0.00024 0.00130 0.00106 0.68477 D38 -1.32861 0.00000 -0.00008 0.00177 0.00169 -1.32692 D39 0.74422 0.00003 -0.00012 0.00213 0.00200 0.74622 D40 2.86436 0.00001 -0.00010 0.00178 0.00167 2.86603 D41 0.73725 0.00000 -0.00035 0.00260 0.00225 0.73950 D42 2.81008 0.00003 -0.00040 0.00296 0.00257 2.81265 D43 -1.35296 0.00001 -0.00038 0.00261 0.00224 -1.35073 D44 -3.08298 -0.00005 0.00097 -0.00039 0.00057 -3.08240 D45 -0.98638 -0.00005 0.00064 -0.00062 0.00002 -0.98636 D46 1.10192 -0.00005 0.00093 -0.00077 0.00016 1.10208 D47 0.96101 0.00007 0.00132 0.00079 0.00211 0.96312 D48 3.05762 0.00006 0.00099 0.00056 0.00155 3.05917 D49 -1.13727 0.00006 0.00128 0.00041 0.00169 -1.13558 D50 -1.08908 -0.00001 0.00132 -0.00045 0.00087 -1.08821 D51 1.00752 -0.00001 0.00100 -0.00068 0.00032 1.00784 D52 3.09582 -0.00001 0.00128 -0.00083 0.00046 3.09628 D53 1.27177 0.00005 -0.00096 -0.00282 -0.00378 1.26799 D54 -1.84617 0.00005 -0.00097 -0.00255 -0.00352 -1.84969 D55 -2.85221 -0.00006 -0.00137 -0.00493 -0.00630 -2.85851 D56 0.31304 -0.00005 -0.00138 -0.00465 -0.00603 0.30700 D57 -0.77961 0.00000 -0.00133 -0.00377 -0.00510 -0.78472 D58 2.38563 0.00000 -0.00134 -0.00350 -0.00484 2.38080 D59 -3.11855 0.00000 0.00009 0.00010 0.00019 -3.11836 D60 0.02729 0.00000 0.00010 -0.00004 0.00007 0.02736 D61 0.00057 0.00000 0.00010 -0.00016 -0.00006 0.00051 D62 -3.13677 0.00000 0.00012 -0.00029 -0.00018 -3.13695 D63 3.11594 0.00000 0.00000 -0.00033 -0.00033 3.11561 D64 -0.02731 0.00000 -0.00005 -0.00004 -0.00009 -0.02740 D65 -0.00276 0.00000 -0.00001 -0.00005 -0.00007 -0.00283 D66 3.13717 0.00001 -0.00006 0.00023 0.00017 3.13734 D67 0.00141 0.00000 -0.00005 0.00007 0.00002 0.00143 D68 -3.13779 0.00000 -0.00001 -0.00024 -0.00024 -3.13803 D69 3.13881 0.00000 -0.00007 0.00020 0.00014 3.13894 D70 -0.00039 0.00000 -0.00002 -0.00010 -0.00013 -0.00052 D71 -0.00125 0.00000 -0.00009 0.00024 0.00015 -0.00111 D72 -3.14145 0.00000 0.00008 -0.00023 -0.00016 3.14158 D73 3.13795 0.00001 -0.00014 0.00054 0.00041 3.13836 D74 -0.00225 0.00000 0.00003 0.00007 0.00010 -0.00214 D75 -0.00090 -0.00001 0.00018 -0.00045 -0.00027 -0.00116 D76 -3.14071 0.00000 0.00008 -0.00021 -0.00013 -3.14084 D77 3.13930 0.00000 0.00001 0.00002 0.00003 3.13933 D78 -0.00052 0.00000 -0.00009 0.00026 0.00017 -0.00034 D79 0.00297 0.00000 -0.00013 0.00036 0.00023 0.00321 D80 -3.13698 0.00000 -0.00008 0.00007 -0.00001 -3.13699 D81 -3.14039 0.00000 -0.00003 0.00012 0.00009 -3.14030 D82 0.00284 0.00000 0.00001 -0.00016 -0.00015 0.00269 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.061240 0.001800 NO RMS Displacement 0.013387 0.001200 NO Predicted change in Energy=-3.259959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441516 0.482326 -0.186948 2 6 0 1.668287 0.560348 0.346764 3 6 0 2.148461 0.371727 1.776554 4 1 0 3.126525 0.876120 1.817725 5 6 0 2.386940 -1.115511 2.126708 6 1 0 3.051636 -1.592704 1.395912 7 1 0 2.847403 -1.223991 3.116344 8 1 0 1.447178 -1.679298 2.127605 9 14 0 1.274874 1.339386 3.201758 10 6 0 -0.185446 0.448062 4.025974 11 1 0 -0.367075 0.874182 5.020018 12 1 0 -1.109342 0.564399 3.451057 13 1 0 -0.006755 -0.625691 4.155558 14 6 0 0.715170 3.038029 2.580711 15 1 0 0.270511 3.624803 3.393106 16 1 0 1.550971 3.618082 2.172113 17 1 0 -0.030255 2.937231 1.784201 18 6 0 2.622878 1.576707 4.522100 19 6 0 3.672917 2.492511 4.316438 20 6 0 4.689084 2.665844 5.256600 21 6 0 4.681932 1.919448 6.436833 22 6 0 3.654133 1.004593 6.666769 23 6 0 2.639620 0.840181 5.720486 24 1 0 1.847679 0.123532 5.926075 25 1 0 3.640284 0.419723 7.583319 26 1 0 5.471880 2.051544 7.171892 27 1 0 5.484674 3.383306 5.070592 28 1 0 3.699911 3.088257 3.405545 29 6 0 -0.846736 0.085286 0.477113 30 1 0 -1.550200 0.928298 0.536209 31 1 0 -1.350165 -0.697874 -0.104993 32 1 0 -0.695672 -0.301128 1.486400 33 1 0 0.357798 0.687064 -1.255168 34 1 0 2.463972 0.831849 -0.349909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340113 0.000000 3 C 2.604081 1.520015 0.000000 4 H 3.373879 2.095208 1.101234 0.000000 5 C 3.419176 2.548170 1.546401 2.146870 0.000000 6 H 3.691060 2.765863 2.195360 2.505719 1.097085 7 H 4.428493 3.499251 2.197697 2.484912 1.096892 8 H 3.322820 2.869896 2.195847 3.073499 1.095906 9 Si 3.593378 2.985408 1.931508 2.357705 2.901542 10 C 4.259456 4.121349 3.242350 4.003592 3.559374 11 H 5.283925 5.106906 4.135268 4.739191 4.462591 12 H 3.955625 4.165558 3.668019 4.550551 4.098779 13 H 4.503999 4.326588 3.361466 4.187880 3.175835 14 C 3.777094 3.469561 3.132117 3.327256 4.500314 15 H 4.766675 4.541460 4.089308 4.265431 5.343558 16 H 4.077870 3.563060 3.324497 3.182187 4.807058 17 H 3.183481 3.255893 3.365809 3.770220 4.731264 18 C 5.303881 4.402007 3.035633 2.838685 3.611317 19 C 5.896039 4.848722 3.643171 3.025695 4.412082 20 C 7.241671 6.137167 4.881440 4.179781 5.421691 21 C 7.995056 6.929513 5.525587 4.984374 5.749360 22 C 7.587299 6.639533 5.155750 4.879355 5.168440 23 C 6.313280 5.467969 4.001910 3.933182 4.099247 24 H 6.282920 5.599259 4.167804 4.368110 4.032520 25 H 8.403160 7.501752 5.995528 5.806404 5.805379 26 H 9.050941 7.954455 6.555651 5.962333 6.708276 27 H 7.841610 6.696899 5.572307 4.735820 6.204978 28 H 5.505817 4.458022 3.527058 2.782713 4.585955 29 C 1.502734 2.562813 3.277468 4.267254 3.823576 30 H 2.165358 3.244985 3.940599 4.849408 4.712527 31 H 2.147023 3.301251 4.113958 5.120064 4.372741 32 H 2.169583 2.762103 2.937009 4.013089 3.252033 33 H 1.090881 2.073553 3.535145 4.140563 4.336333 34 H 2.058896 1.091871 2.198433 2.267062 3.151472 6 7 8 9 10 6 H 0.000000 7 H 1.771312 0.000000 8 H 1.765548 1.773567 0.000000 9 Si 3.874934 3.008495 3.208730 0.000000 10 C 4.643345 3.580692 3.285563 1.899033 0.000000 11 H 5.559430 4.284760 4.263546 2.493689 1.096673 12 H 5.117660 4.355020 3.649862 2.519373 1.094371 13 H 4.231372 3.095826 2.708616 2.532555 1.096206 14 C 5.320386 4.795636 4.795239 1.893239 3.099648 15 H 6.240658 5.497979 5.578488 2.503695 3.271101 16 H 5.477844 5.100782 5.298584 2.515721 4.062139 17 H 5.492643 5.231758 4.859329 2.503185 3.353445 18 C 4.472365 3.141730 4.209210 1.901773 3.067029 19 C 5.060083 3.991752 5.210460 2.884929 4.376197 20 C 5.976737 4.806589 6.259459 4.199845 5.494910 21 C 6.356411 4.926698 6.479510 4.733944 5.627485 22 C 5.906851 4.268830 5.716461 4.216546 4.693175 23 C 4.979019 3.329495 4.547361 2.907874 3.317549 24 H 4.991729 3.272591 4.223620 3.037814 2.801661 25 H 6.533022 4.825383 6.243430 5.063499 5.224148 26 H 7.245693 5.836478 7.454008 5.820996 6.668830 27 H 6.647076 5.656984 7.112841 5.039104 6.469710 28 H 5.135200 4.405211 5.425635 2.996812 4.738307 29 C 4.342481 4.725082 3.331655 3.673919 3.628129 30 H 5.317088 5.534289 4.279763 3.905789 3.777782 31 H 4.735957 5.317272 3.711175 4.687841 4.442367 32 H 3.964679 4.007714 2.627224 3.084930 2.696489 33 H 4.413879 5.381485 4.269611 4.596819 5.314386 34 H 3.044946 4.048260 3.671214 3.779667 5.129821 11 12 13 14 15 11 H 0.000000 12 H 1.763112 0.000000 13 H 1.768259 1.768710 0.000000 14 C 3.435652 3.194556 4.052673 0.000000 15 H 3.258723 3.357592 4.327228 1.096363 0.000000 16 H 4.395276 4.247110 4.936615 1.096348 1.769307 17 H 3.852290 3.094054 4.279988 1.095558 1.775328 18 C 3.111477 4.012652 3.449620 3.089305 3.317071 19 C 4.408577 5.228432 4.825872 3.472550 3.702836 20 C 5.369429 6.426337 5.839298 4.805299 4.890399 21 C 5.347189 6.655064 5.802218 5.644121 5.624336 22 C 4.347288 5.764137 4.729282 5.428465 5.388067 23 C 3.087398 4.391023 3.406036 4.288616 4.333993 24 H 2.507898 3.881244 2.671141 4.579119 4.600249 25 H 4.778700 6.297259 5.113055 6.359081 6.259856 26 H 6.333257 7.705109 6.803036 6.684189 6.618807 27 H 6.367200 7.351883 6.860403 5.391372 5.482680 28 H 4.903981 5.431468 5.300500 3.097023 3.471141 29 C 4.635776 3.023715 3.839532 3.947577 4.720109 30 H 4.637592 2.970373 4.230460 3.709832 4.329894 31 H 5.450097 3.781113 4.467913 5.043370 5.792134 32 H 3.738420 2.186352 2.775672 3.786550 4.470120 33 H 6.319685 4.931136 5.579622 4.513172 5.499489 34 H 6.070646 5.223739 5.341175 4.063751 5.159654 16 17 18 19 20 16 H 0.000000 17 H 1.764741 0.000000 18 C 3.292209 4.047992 0.000000 19 C 3.219890 4.508157 1.408394 0.000000 20 C 4.502063 5.865438 2.448452 1.395187 0.000000 21 C 5.556628 6.699819 2.832556 2.417144 1.396462 22 C 5.608524 6.414770 2.447530 2.781781 2.412354 23 C 4.636037 5.198095 1.406726 2.401925 2.783619 24 H 5.137329 5.347772 2.164208 3.396246 3.871063 25 H 6.623887 7.310299 3.427067 3.869112 3.399804 26 H 6.544108 7.751461 3.919652 3.403577 2.158350 27 H 4.891862 6.435355 3.428486 2.155163 1.087343 28 H 2.533774 4.070098 2.165982 1.088746 2.140865 29 C 4.593764 3.241714 5.533939 6.400188 7.755519 30 H 4.419093 2.811321 5.807094 6.634594 8.014351 31 H 5.677084 4.304091 6.509131 7.413431 8.748360 32 H 4.569225 3.319403 4.873861 5.907462 7.211999 33 H 4.664846 3.801527 6.268883 6.729966 8.067139 34 H 3.867462 3.899773 4.931180 5.098445 6.304570 21 22 23 24 25 21 C 0.000000 22 C 1.395063 0.000000 23 C 2.418472 1.397039 0.000000 24 H 3.393992 2.142002 1.087669 0.000000 25 H 2.156070 1.087350 2.155982 2.459191 0.000000 26 H 1.087096 2.157651 3.405242 4.290002 2.487339 27 H 2.157288 3.399550 3.870940 4.958398 4.300977 28 H 3.393993 3.870314 3.396618 4.309690 4.957664 29 C 8.333581 7.708098 6.341727 6.078859 8.410907 30 H 8.639399 8.042056 6.666265 6.422141 8.767071 31 H 9.275347 8.590585 7.226355 6.875659 9.233837 32 H 7.639135 6.889263 5.509469 5.134169 7.516154 33 H 8.909758 8.586253 7.340975 7.355785 9.432128 34 H 7.222332 7.118995 6.072942 6.345826 8.030546 26 27 28 29 30 26 H 0.000000 27 H 2.487814 0.000000 28 H 4.289524 2.458620 0.000000 29 C 9.413349 8.489036 6.185915 0.000000 30 H 9.726437 8.722221 6.360988 1.099556 0.000000 31 H 10.346625 9.495142 7.222321 1.098011 1.759428 32 H 8.711980 8.038543 5.873006 1.091236 1.773293 33 H 9.951431 8.577285 6.217531 2.194046 2.628247 34 H 8.192231 6.709426 4.552181 3.493152 4.111944 31 32 33 34 31 H 0.000000 32 H 1.765870 0.000000 33 H 2.481551 3.098793 0.000000 34 H 4.116756 3.826097 2.297047 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1926172 0.3318195 0.3280819 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.6253680411 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000428 -0.001248 0.001163 Rot= 1.000000 -0.000057 -0.000097 -0.000258 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) = -796.931827375 A.U. after 10 cycles NFock= 10 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 0.000579600 -0.003991033 -0.000677113 2 6 -0.000526867 0.005557906 0.000883165 3 6 -0.001706387 0.001562634 0.000804103 4 1 0.001691420 -0.003230290 -0.001004136 5 6 -0.000042268 -0.000047510 0.000026271 6 1 -0.000001670 -0.000006440 -0.000002462 7 1 -0.000004492 -0.000006659 0.000004622 8 1 -0.000003002 0.000004178 -0.000009724 9 14 0.000080480 0.000023658 0.000023345 10 6 0.000033889 0.000021504 -0.000037822 11 1 -0.000010606 0.000014985 -0.000010943 12 1 -0.000019993 -0.000044209 0.000000230 13 1 -0.000008237 0.000003835 0.000005578 14 6 -0.000004957 0.000019905 0.000007475 15 1 -0.000002864 0.000002740 -0.000009706 16 1 0.000009452 -0.000009492 -0.000008711 17 1 0.000002974 0.000010828 -0.000000456 18 6 -0.000026331 0.000020369 -0.000009690 19 6 -0.000044596 -0.000019570 -0.000029954 20 6 0.000021214 -0.000016239 0.000052683 21 6 0.000015638 0.000029696 -0.000027639 22 6 -0.000048483 -0.000011908 -0.000010990 23 6 0.000015049 -0.000003262 0.000051602 24 1 -0.000010359 0.000004824 -0.000013885 25 1 -0.000006976 0.000008583 0.000008112 26 1 -0.000011997 -0.000003506 0.000011421 27 1 -0.000004858 0.000001514 -0.000001480 28 1 0.000013879 -0.000000504 0.000002545 29 6 0.000037968 0.000036032 0.000001935 30 1 -0.000001762 0.000003915 -0.000021058 31 1 0.000017597 -0.000003338 -0.000015945 32 1 -0.000002639 0.000015206 0.000020853 33 1 -0.000002291 0.000007980 -0.000006761 34 1 -0.000027528 0.000043668 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005557906 RMS 0.000822585 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 0.002968751 RMS 0.000359061 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= -4.24D-06 DEPred=-3.26D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.3945D+00 1.2767D-01 Trust test= 1.30D+00 RLast= 4.26D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00085 0.00107 0.00160 0.00193 0.00231 Eigenvalues --- 0.00244 0.01042 0.01301 0.01939 0.02016 Eigenvalues --- 0.02094 0.02140 0.02164 0.02265 0.02364 Eigenvalues --- 0.02377 0.02498 0.02616 0.02793 0.03017 Eigenvalues --- 0.03339 0.03553 0.03827 0.04411 0.04604 Eigenvalues --- 0.05015 0.05086 0.05293 0.05408 0.05494 Eigenvalues --- 0.06817 0.07159 0.07956 0.09125 0.11446 Eigenvalues --- 0.12132 0.12695 0.12935 0.13473 0.13948 Eigenvalues --- 0.14187 0.14679 0.14901 0.15131 0.15353 Eigenvalues --- 0.15699 0.15829 0.15908 0.15991 0.16031 Eigenvalues --- 0.16098 0.16389 0.16478 0.16538 0.16997 Eigenvalues --- 0.17610 0.18675 0.19267 0.19801 0.20025 Eigenvalues --- 0.20366 0.21977 0.22011 0.23231 0.28217 Eigenvalues --- 0.28809 0.32639 0.33400 0.33728 0.33827 Eigenvalues --- 0.33928 0.33972 0.34052 0.34085 0.34101 Eigenvalues --- 0.34222 0.34294 0.34424 0.34529 0.34628 Eigenvalues --- 0.34731 0.34969 0.35113 0.35129 0.35141 Eigenvalues --- 0.35159 0.35228 0.36767 0.39695 0.41460 Eigenvalues --- 0.41669 0.45489 0.45726 0.46668 0.59907 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.30062558D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42692 -0.42992 0.00300 Iteration 1 RMS(Cart)= 0.01057005 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00003635 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 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 2.53245 -0.00005 -0.00001 -0.00003 -0.00004 2.53241 R2 2.83976 -0.00004 -0.00003 -0.00019 -0.00022 2.83954 R3 2.06147 0.00001 0.00001 0.00003 0.00005 2.06151 R4 2.87241 0.00001 -0.00009 0.00010 0.00001 2.87242 R5 2.06334 -0.00001 0.00002 -0.00002 0.00000 2.06333 R6 2.08103 -0.00002 -0.00003 -0.00004 -0.00008 2.08096 R7 2.92228 0.00004 0.00016 0.00000 0.00016 2.92243 R8 3.65002 0.00000 -0.00018 0.00021 0.00003 3.65005 R9 2.07319 0.00001 0.00001 0.00001 0.00002 2.07321 R10 2.07283 0.00000 0.00007 0.00002 0.00009 2.07291 R11 2.07096 0.00000 -0.00004 -0.00001 -0.00005 2.07091 R12 3.58865 -0.00001 -0.00008 -0.00014 -0.00022 3.58843 R13 3.57770 0.00002 0.00005 0.00011 0.00017 3.57787 R14 3.59383 -0.00003 -0.00008 -0.00008 -0.00017 3.59367 R15 2.07241 0.00000 0.00001 0.00004 0.00006 2.07247 R16 2.06806 0.00001 0.00005 -0.00002 0.00002 2.06808 R17 2.07153 0.00000 0.00001 0.00001 0.00002 2.07155 R18 2.07182 0.00000 -0.00001 0.00000 -0.00001 2.07182 R19 2.07180 0.00000 0.00001 0.00001 0.00002 2.07181 R20 2.07030 0.00000 -0.00002 -0.00004 -0.00006 2.07025 R21 2.66148 -0.00002 0.00003 0.00002 0.00005 2.66153 R22 2.65833 0.00001 -0.00003 -0.00002 -0.00005 2.65828 R23 2.63652 0.00003 -0.00002 0.00001 -0.00002 2.63650 R24 2.05743 0.00000 0.00002 0.00003 0.00006 2.05749 R25 2.63893 -0.00003 0.00003 -0.00002 0.00001 2.63894 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63629 0.00002 -0.00002 0.00002 -0.00001 2.63628 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.64002 -0.00002 0.00003 -0.00002 0.00001 2.64003 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05540 0.00000 0.00000 -0.00004 -0.00004 2.05536 R32 2.07786 0.00001 -0.00006 -0.00002 -0.00008 2.07778 R33 2.07494 0.00000 0.00000 0.00007 0.00007 2.07501 R34 2.06214 0.00002 -0.00013 -0.00003 -0.00016 2.06198 A1 2.24485 -0.00001 0.00033 0.00012 0.00045 2.24530 A2 2.03679 0.00001 -0.00017 0.00006 -0.00010 2.03669 A3 2.00041 0.00000 -0.00011 -0.00021 -0.00032 2.00009 A4 2.28707 -0.00005 0.00055 0.00005 0.00059 2.28766 A5 2.01249 0.00004 -0.00006 -0.00017 -0.00024 2.01225 A6 1.98322 0.00005 -0.00043 0.00010 -0.00033 1.98289 A7 1.83268 0.00002 -0.00008 -0.00014 -0.00022 1.83246 A8 1.96173 -0.00035 -0.00045 0.00024 -0.00020 1.96153 A9 2.08177 0.00035 0.00073 -0.00013 0.00060 2.08237 A10 1.87032 -0.00102 -0.00071 0.00049 -0.00021 1.87011 A11 1.71595 0.00100 0.00086 -0.00009 0.00077 1.71672 A12 1.96545 -0.00002 -0.00034 -0.00031 -0.00064 1.96481 A13 1.94006 0.00000 -0.00016 0.00013 -0.00003 1.94003 A14 1.94351 0.00001 -0.00005 0.00002 -0.00003 1.94348 A15 1.94197 -0.00001 0.00040 -0.00018 0.00022 1.94219 A16 1.87930 0.00000 -0.00017 0.00004 -0.00013 1.87917 A17 1.87164 0.00000 0.00002 0.00000 0.00002 1.87166 A18 1.88427 0.00000 -0.00005 -0.00001 -0.00006 1.88420 A19 2.01851 -0.00005 -0.00101 -0.00033 -0.00135 2.01716 A20 1.91894 0.00001 0.00057 0.00046 0.00103 1.91998 A21 1.82783 0.00004 -0.00011 0.00037 0.00026 1.82809 A22 1.91362 0.00003 0.00032 0.00037 0.00069 1.91431 A23 1.87791 0.00000 0.00034 -0.00035 -0.00002 1.87789 A24 1.90216 -0.00003 -0.00010 -0.00057 -0.00068 1.90148 A25 1.91600 -0.00001 0.00028 -0.00013 0.00015 1.91615 A26 1.95120 0.00006 0.00026 0.00094 0.00120 1.95239 A27 1.96676 0.00000 -0.00015 -0.00043 -0.00058 1.96618 A28 1.87031 -0.00001 -0.00017 -0.00022 -0.00038 1.86992 A29 1.87596 0.00000 -0.00007 -0.00003 -0.00010 1.87586 A30 1.87952 -0.00003 -0.00017 -0.00016 -0.00033 1.87919 A31 1.93587 0.00000 -0.00008 -0.00017 -0.00025 1.93562 A32 1.95150 -0.00001 -0.00025 -0.00046 -0.00071 1.95079 A33 1.93595 0.00001 0.00025 0.00050 0.00075 1.93670 A34 1.87778 0.00001 0.00000 -0.00002 -0.00002 1.87777 A35 1.88811 -0.00001 0.00005 0.00004 0.00009 1.88820 A36 1.87175 0.00000 0.00004 0.00010 0.00015 1.87189 A37 2.10392 -0.00001 -0.00018 -0.00039 -0.00056 2.10335 A38 2.13477 0.00001 0.00022 0.00043 0.00065 2.13542 A39 2.04427 0.00000 -0.00005 -0.00003 -0.00008 2.04419 A40 2.12398 0.00000 0.00002 0.00004 0.00006 2.12405 A41 2.09032 0.00001 0.00003 0.00007 0.00010 2.09042 A42 2.06888 -0.00001 -0.00005 -0.00012 -0.00016 2.06872 A43 2.09369 0.00000 0.00002 -0.00003 -0.00001 2.09368 A44 2.09395 -0.00001 -0.00003 -0.00005 -0.00008 2.09387 A45 2.09555 0.00001 0.00001 0.00008 0.00009 2.09564 A46 2.08700 0.00000 -0.00004 -0.00002 -0.00005 2.08694 A47 2.09763 0.00001 -0.00002 0.00004 0.00002 2.09765 A48 2.09855 -0.00001 0.00006 -0.00002 0.00003 2.09859 A49 2.09503 0.00000 0.00001 0.00004 0.00005 2.09508 A50 2.09561 -0.00001 0.00004 -0.00002 0.00002 2.09563 A51 2.09255 0.00001 -0.00005 -0.00002 -0.00007 2.09248 A52 2.12240 0.00000 0.00003 -0.00001 0.00002 2.12242 A53 2.09132 -0.00001 0.00002 0.00001 0.00003 2.09134 A54 2.06946 0.00002 -0.00005 0.00000 -0.00005 2.06942 A55 1.94942 0.00000 -0.00019 -0.00015 -0.00034 1.94907 A56 1.92541 -0.00002 0.00018 -0.00011 0.00007 1.92548 A57 1.96449 0.00001 -0.00017 0.00012 -0.00005 1.96444 A58 1.85668 0.00001 0.00012 -0.00006 0.00007 1.85674 A59 1.88635 0.00000 -0.00002 0.00020 0.00017 1.88652 A60 1.87678 0.00001 0.00010 0.00001 0.00011 1.87690 D1 -0.07921 0.00080 0.00278 -0.00089 0.00189 -0.07732 D2 3.09567 -0.00073 0.00074 0.00004 0.00078 3.09645 D3 3.11674 0.00078 0.00161 -0.00033 0.00127 3.11801 D4 0.00843 -0.00074 -0.00044 0.00060 0.00016 0.00859 D5 1.98009 0.00001 0.00253 0.00628 0.00881 1.98891 D6 -2.24195 0.00000 0.00268 0.00604 0.00873 -2.23322 D7 -0.14567 0.00001 0.00283 0.00605 0.00888 -0.13679 D8 -1.21491 0.00003 0.00368 0.00574 0.00942 -1.20549 D9 0.84623 0.00001 0.00383 0.00550 0.00933 0.85557 D10 2.94252 0.00002 0.00398 0.00551 0.00949 2.95201 D11 -2.79253 -0.00297 0.00000 0.00000 0.00000 -2.79253 D12 1.46328 -0.00160 0.00111 -0.00063 0.00048 1.46376 D13 -0.89394 -0.00155 0.00136 -0.00027 0.00109 -0.89285 D14 0.31622 -0.00146 0.00202 -0.00092 0.00109 0.31732 D15 -1.71116 -0.00009 0.00313 -0.00155 0.00158 -1.70958 D16 2.21481 -0.00004 0.00338 -0.00120 0.00218 2.21700 D17 0.92526 -0.00031 -0.00002 -0.00023 -0.00026 0.92500 D18 3.02069 -0.00030 -0.00038 -0.00008 -0.00046 3.02023 D19 -1.15946 -0.00030 -0.00021 -0.00020 -0.00041 -1.15987 D20 -1.07937 0.00046 0.00073 -0.00049 0.00024 -1.07913 D21 1.01606 0.00046 0.00038 -0.00034 0.00004 1.01610 D22 3.11909 0.00047 0.00054 -0.00045 0.00009 3.11918 D23 -2.94713 -0.00016 0.00025 -0.00051 -0.00026 -2.94739 D24 -0.85170 -0.00016 -0.00011 -0.00035 -0.00046 -0.85216 D25 1.25133 -0.00015 0.00006 -0.00047 -0.00041 1.25092 D26 1.58590 -0.00032 0.00422 0.00307 0.00729 1.59319 D27 -0.59262 -0.00033 0.00410 0.00245 0.00655 -0.58607 D28 -2.63381 -0.00033 0.00400 0.00270 0.00670 -2.62711 D29 -2.73462 0.00051 0.00499 0.00279 0.00778 -2.72684 D30 1.37005 0.00050 0.00486 0.00217 0.00703 1.37708 D31 -0.67114 0.00050 0.00477 0.00242 0.00719 -0.66396 D32 -0.76978 -0.00014 0.00452 0.00320 0.00772 -0.76206 D33 -2.94829 -0.00015 0.00439 0.00257 0.00697 -2.94132 D34 1.29369 -0.00015 0.00430 0.00283 0.00712 1.30082 D35 2.77500 0.00001 0.00046 0.00626 0.00672 2.78172 D36 -1.43504 0.00002 0.00060 0.00650 0.00709 -1.42794 D37 0.68477 0.00002 0.00045 0.00667 0.00713 0.69190 D38 -1.32692 0.00001 0.00072 0.00693 0.00765 -1.31927 D39 0.74622 0.00002 0.00086 0.00717 0.00802 0.75424 D40 2.86603 0.00002 0.00072 0.00734 0.00806 2.87409 D41 0.73950 -0.00001 0.00096 0.00624 0.00721 0.74671 D42 2.81265 0.00000 0.00110 0.00648 0.00758 2.82023 D43 -1.35073 0.00000 0.00096 0.00665 0.00761 -1.34312 D44 -3.08240 -0.00002 0.00024 0.00120 0.00144 -3.08097 D45 -0.98636 -0.00002 0.00000 0.00076 0.00076 -0.98560 D46 1.10208 -0.00002 0.00006 0.00093 0.00098 1.10307 D47 0.96312 0.00001 0.00089 0.00102 0.00191 0.96502 D48 3.05917 0.00001 0.00065 0.00058 0.00123 3.06040 D49 -1.13558 0.00001 0.00071 0.00075 0.00145 -1.13413 D50 -1.08821 0.00001 0.00036 0.00157 0.00193 -1.08628 D51 1.00784 0.00002 0.00013 0.00113 0.00126 1.00909 D52 3.09628 0.00002 0.00018 0.00130 0.00148 3.09775 D53 1.26799 0.00001 -0.00161 -0.00805 -0.00966 1.25833 D54 -1.84969 0.00001 -0.00149 -0.00896 -0.01045 -1.86013 D55 -2.85851 -0.00002 -0.00267 -0.00843 -0.01110 -2.86961 D56 0.30700 -0.00002 -0.00256 -0.00933 -0.01189 0.29511 D57 -0.78472 -0.00001 -0.00216 -0.00850 -0.01067 -0.79539 D58 2.38080 -0.00001 -0.00205 -0.00941 -0.01146 2.36934 D59 -3.11836 0.00000 0.00008 -0.00081 -0.00073 -3.11909 D60 0.02736 0.00000 0.00003 -0.00074 -0.00071 0.02665 D61 0.00051 0.00000 -0.00003 0.00006 0.00003 0.00055 D62 -3.13695 0.00000 -0.00008 0.00012 0.00005 -3.13690 D63 3.11561 0.00000 -0.00014 0.00101 0.00087 3.11648 D64 -0.02740 0.00000 -0.00004 0.00107 0.00103 -0.02636 D65 -0.00283 0.00000 -0.00003 0.00014 0.00011 -0.00272 D66 3.13734 0.00000 0.00007 0.00020 0.00028 3.13762 D67 0.00143 0.00000 0.00001 -0.00009 -0.00009 0.00135 D68 -3.13803 0.00000 -0.00010 0.00003 -0.00007 -3.13811 D69 3.13894 0.00000 0.00006 -0.00016 -0.00010 3.13884 D70 -0.00052 0.00000 -0.00005 -0.00004 -0.00009 -0.00061 D71 -0.00111 0.00000 0.00006 -0.00006 0.00000 -0.00111 D72 3.14158 0.00000 -0.00007 0.00011 0.00005 -3.14156 D73 3.13836 0.00000 0.00018 -0.00019 -0.00001 3.13834 D74 -0.00214 0.00000 0.00004 -0.00001 0.00003 -0.00211 D75 -0.00116 0.00000 -0.00012 0.00025 0.00014 -0.00103 D76 -3.14084 0.00000 -0.00006 0.00006 0.00001 -3.14084 D77 3.13933 0.00000 0.00001 0.00008 0.00009 3.13942 D78 -0.00034 0.00000 0.00008 -0.00011 -0.00004 -0.00038 D79 0.00321 0.00000 0.00010 -0.00030 -0.00019 0.00301 D80 -3.13699 0.00000 0.00000 -0.00036 -0.00036 -3.13735 D81 -3.14030 0.00000 0.00004 -0.00010 -0.00006 -3.14036 D82 0.00269 0.00000 -0.00006 -0.00017 -0.00023 0.00247 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.041300 0.001800 NO RMS Displacement 0.010571 0.001200 NO Predicted change in Energy=-1.433687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446149 0.490038 -0.189636 2 6 0 1.671692 0.562781 0.347584 3 6 0 2.148227 0.369184 1.777934 4 1 0 3.127702 0.870481 1.822186 5 6 0 2.381936 -1.119745 2.124472 6 1 0 3.046734 -1.596741 1.393624 7 1 0 2.840390 -1.232176 3.114650 8 1 0 1.440745 -1.681090 2.122218 9 14 0 1.274111 1.334200 3.204625 10 6 0 -0.181368 0.436315 4.030015 11 1 0 -0.368013 0.865458 5.021860 12 1 0 -1.105530 0.542544 3.453548 13 1 0 0.005375 -0.635432 4.164815 14 6 0 0.708180 3.031941 2.586496 15 1 0 0.264663 3.616830 3.400865 16 1 0 1.541850 3.614051 2.176447 17 1 0 -0.039187 2.930645 1.791912 18 6 0 2.623083 1.575348 4.523159 19 6 0 3.676275 2.485958 4.310496 20 6 0 4.693103 2.663023 5.249233 21 6 0 4.683449 1.925789 6.435196 22 6 0 3.652472 1.016328 6.672168 23 6 0 2.637412 0.848021 5.727151 24 1 0 1.843220 0.135489 5.938190 25 1 0 3.636588 0.438571 7.593185 26 1 0 5.473868 2.060830 7.169206 27 1 0 5.491119 3.376292 5.057576 28 1 0 3.705363 3.074718 3.395101 29 6 0 -0.845758 0.097700 0.469839 30 1 0 -1.549087 0.941397 0.519199 31 1 0 -1.346220 -0.689221 -0.109820 32 1 0 -0.700354 -0.281872 1.482459 33 1 0 0.366278 0.696552 -1.257835 34 1 0 2.470120 0.832438 -0.346659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340094 0.000000 3 C 2.604421 1.520021 0.000000 4 H 3.373854 2.095017 1.101194 0.000000 5 C 3.419615 2.548072 1.546485 2.146752 0.000000 6 H 3.691124 2.765587 2.195420 2.505475 1.097096 7 H 4.429076 3.499197 2.197784 2.484789 1.096938 8 H 3.323806 2.870125 2.196061 3.073492 1.095880 9 Si 3.594321 2.985941 1.931524 2.358383 2.901009 10 C 4.266394 4.124332 3.240893 4.001618 3.552878 11 H 5.288052 5.108901 4.135313 4.738983 4.460730 12 H 3.960209 4.166579 3.663969 4.548531 4.085593 13 H 4.519094 4.334002 3.361290 4.183851 3.169479 14 C 3.773174 3.469558 3.133334 3.333191 4.500158 15 H 4.764606 4.541968 4.090101 4.269853 5.342955 16 H 4.069198 3.559754 3.325006 3.188667 4.808042 17 H 3.180982 3.258829 3.368391 3.778144 4.730548 18 C 5.303525 4.400666 3.035882 2.836676 3.615989 19 C 5.888005 4.839590 3.637243 3.017016 4.410795 20 C 7.234624 6.129119 4.877295 4.172330 5.423556 21 C 7.994029 6.927300 5.526342 4.981353 5.758001 22 C 7.592223 6.643008 5.160919 4.880469 5.182530 23 C 6.319664 5.472999 4.008105 3.935688 4.112988 24 H 6.295059 5.609534 4.177963 4.373968 4.050960 25 H 8.411531 7.508327 6.003097 5.809470 5.823171 26 H 9.049746 7.952057 6.556475 5.959198 6.717547 27 H 7.830416 6.684900 5.565400 4.725735 6.203585 28 H 5.491210 4.442185 3.515653 2.768829 4.578152 29 C 1.502618 2.562967 3.278531 4.267835 3.825963 30 H 2.164981 3.247495 3.947401 4.855426 4.719974 31 H 2.147000 3.299169 4.110352 5.116766 4.367672 32 H 2.169381 2.761880 2.936936 4.012149 3.258024 33 H 1.090906 2.073493 3.535308 4.140319 4.336106 34 H 2.058726 1.091869 2.198207 2.266661 3.150442 6 7 8 9 10 6 H 0.000000 7 H 1.771275 0.000000 8 H 1.765549 1.773542 0.000000 9 Si 3.874575 3.007925 3.208012 0.000000 10 C 4.637295 3.571103 3.279381 1.898917 0.000000 11 H 5.557609 4.281515 4.261976 2.493719 1.096703 12 H 5.105009 4.339904 3.633250 2.520193 1.094383 13 H 4.225337 3.081600 2.706638 2.532017 1.096214 14 C 5.321322 4.796661 4.792167 1.893326 3.100374 15 H 6.241014 5.498104 5.575487 2.503576 3.272682 16 H 5.479948 5.104150 5.296383 2.515264 4.062413 17 H 5.493519 5.231699 4.854626 2.503826 3.354251 18 C 4.476116 3.148541 4.215071 1.901686 3.066844 19 C 5.056965 3.994155 5.210608 2.884422 4.377341 20 C 5.976775 4.812646 6.263175 4.199488 5.495924 21 C 6.364314 4.939193 6.490491 4.733936 5.627599 22 C 5.920986 4.286162 5.733223 4.216811 4.692091 23 C 4.992380 3.345681 4.563327 2.908281 3.315915 24 H 5.010204 3.291995 4.245419 3.038613 2.798318 25 H 6.551716 4.845885 6.264676 5.063883 5.222353 26 H 7.254388 5.849659 7.465931 5.820984 6.668978 27 H 6.643088 5.660327 7.113295 5.038524 6.471202 28 H 5.124669 4.401837 5.419080 2.996109 4.740355 29 C 4.344652 4.727715 3.335048 3.674484 3.637434 30 H 5.322437 5.543311 4.287914 3.916153 3.801525 31 H 4.730960 5.312223 3.705803 4.684646 4.445440 32 H 3.972082 4.012978 2.636552 3.078321 2.697254 33 H 4.412966 5.381436 4.269944 4.598294 5.322499 34 H 3.043350 4.047270 3.670530 3.780717 5.132502 11 12 13 14 15 11 H 0.000000 12 H 1.762898 0.000000 13 H 1.768225 1.768513 0.000000 14 C 3.432614 3.199753 4.053967 0.000000 15 H 3.255449 3.366220 4.328115 1.096358 0.000000 16 H 4.393030 4.251325 4.936848 1.096357 1.769298 17 H 3.847816 3.098572 4.283639 1.095528 1.775361 18 C 3.114370 4.014139 3.445048 3.088557 3.315017 19 C 4.414558 5.232292 4.820768 3.475610 3.707478 20 C 5.375670 6.430012 5.833572 4.806858 4.892575 21 C 5.351550 6.657016 5.796452 5.642591 5.620716 22 C 4.348629 5.763902 4.724029 5.424414 5.379710 23 C 3.087122 4.390012 3.401345 4.284292 4.325257 24 H 2.502412 3.877405 2.667743 4.572921 4.587983 25 H 4.778156 6.295640 5.108122 6.353587 6.248740 26 H 6.337790 7.707126 6.797103 6.682520 6.614934 27 H 6.374559 7.356549 6.854513 5.394564 5.488023 28 H 4.911167 5.436912 5.295997 3.104639 3.483150 29 C 4.640968 3.027852 3.861963 3.937604 4.712560 30 H 4.655605 2.994366 4.265356 3.706662 4.330315 31 H 5.450510 3.777932 4.483548 5.033659 5.784629 32 H 3.735530 2.174632 2.796085 3.766195 4.451002 33 H 6.324736 4.938326 5.595495 4.511077 5.499258 34 H 6.072651 5.225982 5.346308 4.067634 5.163412 16 17 18 19 20 16 H 0.000000 17 H 1.764820 0.000000 18 C 3.291266 4.047743 0.000000 19 C 3.222193 4.510617 1.408421 0.000000 20 C 4.502984 5.866793 2.448510 1.395177 0.000000 21 C 5.554891 6.698739 2.832632 2.417134 1.396465 22 C 5.604855 6.411697 2.447527 2.781703 2.412314 23 C 4.632351 5.194961 1.406701 2.401872 2.783613 24 H 5.132439 5.343030 2.164184 3.396201 3.871036 25 H 6.619112 7.305924 3.427027 3.869033 3.399782 26 H 6.542240 7.750203 3.919724 3.403571 2.158362 27 H 4.894298 6.437969 3.428503 2.155106 1.087344 28 H 2.541021 4.075859 2.166092 1.088776 2.140777 29 C 4.580165 3.228623 5.535856 6.395562 7.752578 30 H 4.409472 2.802981 5.817267 6.638073 8.018862 31 H 5.664461 4.292825 6.507544 7.405836 8.742448 32 H 4.548331 3.294415 4.872408 5.900302 7.207661 33 H 4.657044 3.802174 6.267802 6.720444 8.057937 34 H 3.868478 3.908015 4.928533 5.087046 6.293386 21 22 23 24 25 21 C 0.000000 22 C 1.395059 0.000000 23 C 2.418507 1.397044 0.000000 24 H 3.393978 2.141960 1.087649 0.000000 25 H 2.156078 1.087349 2.155941 2.459072 0.000000 26 H 1.087092 2.157664 3.405277 4.289982 2.487384 27 H 2.157343 3.399554 3.870935 4.958373 4.301024 28 H 3.393945 3.870263 3.396639 4.309750 4.957611 29 C 8.336637 7.716660 6.350967 6.093841 8.423163 30 H 8.649425 8.057348 6.682684 6.443811 8.785519 31 H 9.275366 8.595998 7.232058 6.887024 9.243191 32 H 7.641250 6.896775 5.516770 5.147572 7.527887 33 H 8.906835 8.589894 7.346498 7.367423 9.439387 34 H 7.217188 7.120092 6.076134 6.354374 8.034731 26 27 28 29 30 26 H 0.000000 27 H 2.487915 0.000000 28 H 4.289457 2.458392 0.000000 29 C 9.416638 8.482483 6.175152 0.000000 30 H 9.736407 8.722963 6.358547 1.099515 0.000000 31 H 10.347009 9.485757 7.209036 1.098049 1.759470 32 H 8.714836 8.031063 5.859628 1.091154 1.773304 33 H 9.948052 8.563260 6.201208 2.193744 2.624200 34 H 8.186554 6.693533 4.533698 3.493073 4.112859 31 32 33 34 31 H 0.000000 32 H 1.765907 0.000000 33 H 2.484141 3.099069 0.000000 34 H 4.115336 3.826130 2.296706 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1925555 0.3319094 0.3278139 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5742479137 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000242 -0.000267 0.000602 Rot= 1.000000 -0.000039 -0.000041 -0.000099 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) = -796.931829256 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 0.000544405 -0.003918477 -0.000699588 2 6 -0.000478224 0.005501703 0.000880393 3 6 -0.001713196 0.001559503 0.000799430 4 1 0.001676979 -0.003213710 -0.000997779 5 6 0.000002969 -0.000036050 0.000030096 6 1 -0.000002694 -0.000002316 -0.000001465 7 1 -0.000008268 -0.000004185 -0.000004035 8 1 -0.000024011 0.000024375 -0.000018003 9 14 0.000032816 0.000031422 -0.000005817 10 6 -0.000010213 -0.000006553 0.000024161 11 1 -0.000007065 0.000017488 -0.000016954 12 1 -0.000001456 -0.000008565 0.000005226 13 1 -0.000000495 0.000007486 0.000002987 14 6 0.000019633 -0.000008505 0.000012320 15 1 -0.000008341 0.000004524 -0.000007661 16 1 0.000002140 -0.000002897 -0.000008411 17 1 0.000000515 0.000010161 -0.000007411 18 6 -0.000001908 0.000013950 0.000006496 19 6 -0.000028187 -0.000005661 -0.000020166 20 6 0.000012439 -0.000007010 0.000033585 21 6 0.000000172 0.000023883 -0.000020733 22 6 -0.000034150 -0.000011404 -0.000007120 23 6 0.000004518 -0.000013219 0.000040269 24 1 -0.000010348 0.000009685 -0.000016874 25 1 -0.000002034 0.000008232 0.000008640 26 1 -0.000010030 -0.000004098 0.000012232 27 1 -0.000001982 -0.000002146 0.000006038 28 1 0.000002348 -0.000008219 0.000000902 29 6 0.000071085 0.000030450 -0.000012480 30 1 -0.000008077 0.000006864 -0.000009501 31 1 0.000005868 -0.000003571 -0.000011451 32 1 -0.000012025 -0.000023529 0.000018583 33 1 0.000005183 0.000007990 -0.000000745 34 1 -0.000018367 0.000022400 -0.000015164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501703 RMS 0.000813970 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 0.002957900 RMS 0.000357687 Search for a local minimum. Step number 5 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 5 DE= -1.88D-06 DEPred=-1.43D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 1.3945D+00 1.4144D-01 Trust test= 1.31D+00 RLast= 4.71D-02 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00065 0.00101 0.00152 0.00188 0.00231 Eigenvalues --- 0.00240 0.01025 0.01300 0.01935 0.02011 Eigenvalues --- 0.02095 0.02139 0.02164 0.02265 0.02364 Eigenvalues --- 0.02377 0.02496 0.02628 0.02772 0.03012 Eigenvalues --- 0.03341 0.03554 0.03860 0.04530 0.04576 Eigenvalues --- 0.05022 0.05084 0.05314 0.05413 0.05678 Eigenvalues --- 0.06805 0.07175 0.08074 0.09175 0.11438 Eigenvalues --- 0.12150 0.12827 0.12942 0.13390 0.13863 Eigenvalues --- 0.14178 0.14695 0.14878 0.15102 0.15429 Eigenvalues --- 0.15615 0.15903 0.15937 0.15992 0.16042 Eigenvalues --- 0.16103 0.16428 0.16477 0.16630 0.17180 Eigenvalues --- 0.17667 0.18672 0.19459 0.19826 0.20025 Eigenvalues --- 0.20712 0.21980 0.22029 0.23248 0.28294 Eigenvalues --- 0.28779 0.32633 0.33448 0.33735 0.33828 Eigenvalues --- 0.33932 0.33978 0.34053 0.34091 0.34102 Eigenvalues --- 0.34224 0.34305 0.34493 0.34546 0.34637 Eigenvalues --- 0.34756 0.35004 0.35117 0.35129 0.35141 Eigenvalues --- 0.35160 0.35229 0.36756 0.39868 0.41461 Eigenvalues --- 0.41664 0.45486 0.45727 0.46667 0.59803 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.39933256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59284 -0.51798 -0.23989 0.16503 Iteration 1 RMS(Cart)= 0.00868853 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53241 -0.00004 -0.00004 0.00001 -0.00003 2.53238 R2 2.83954 -0.00003 -0.00014 0.00000 -0.00014 2.83940 R3 2.06151 0.00000 0.00003 -0.00001 0.00002 2.06153 R4 2.87242 0.00002 0.00000 0.00003 0.00003 2.87246 R5 2.06333 0.00000 -0.00001 -0.00001 -0.00002 2.06331 R6 2.08096 -0.00001 -0.00008 -0.00003 -0.00011 2.08084 R7 2.92243 0.00000 0.00003 0.00003 0.00006 2.92250 R8 3.65005 0.00004 0.00002 0.00022 0.00023 3.65028 R9 2.07321 0.00000 0.00002 -0.00001 0.00001 2.07322 R10 2.07291 -0.00001 0.00006 -0.00002 0.00004 2.07296 R11 2.07091 0.00001 -0.00003 0.00001 -0.00002 2.07089 R12 3.58843 0.00002 -0.00009 0.00002 -0.00007 3.58836 R13 3.57787 0.00000 0.00004 0.00003 0.00007 3.57793 R14 3.59367 -0.00001 -0.00012 0.00003 -0.00008 3.59358 R15 2.07247 -0.00001 0.00002 0.00000 0.00002 2.07249 R16 2.06808 -0.00001 0.00000 -0.00001 0.00000 2.06808 R17 2.07155 0.00000 0.00003 -0.00002 0.00000 2.07155 R18 2.07182 0.00000 -0.00001 0.00001 0.00000 2.07182 R19 2.07181 0.00000 0.00001 -0.00001 0.00000 2.07182 R20 2.07025 0.00000 -0.00003 -0.00001 -0.00004 2.07021 R21 2.66153 -0.00002 0.00003 -0.00001 0.00002 2.66155 R22 2.65828 0.00001 -0.00005 0.00001 -0.00003 2.65825 R23 2.63650 0.00002 -0.00002 0.00002 0.00000 2.63650 R24 2.05749 0.00000 0.00003 -0.00001 0.00003 2.05752 R25 2.63894 -0.00002 0.00002 -0.00003 -0.00001 2.63892 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63628 0.00001 -0.00003 0.00003 0.00000 2.63628 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.64003 -0.00001 0.00003 -0.00002 0.00001 2.64004 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05536 -0.00001 -0.00002 -0.00002 -0.00004 2.05532 R32 2.07778 0.00001 0.00001 0.00001 0.00002 2.07780 R33 2.07501 0.00001 0.00005 0.00000 0.00005 2.07506 R34 2.06198 0.00003 -0.00003 0.00006 0.00003 2.06202 A1 2.24530 -0.00002 0.00033 -0.00027 0.00006 2.24536 A2 2.03669 0.00001 -0.00006 0.00018 0.00012 2.03680 A3 2.00009 0.00000 -0.00025 0.00009 -0.00015 1.99994 A4 2.28766 -0.00004 0.00003 -0.00028 -0.00025 2.28741 A5 2.01225 0.00003 -0.00021 0.00020 -0.00001 2.01224 A6 1.98289 0.00005 0.00015 0.00010 0.00026 1.98314 A7 1.83246 0.00001 -0.00004 0.00000 -0.00004 1.83241 A8 1.96153 -0.00037 -0.00016 -0.00008 -0.00023 1.96129 A9 2.08237 0.00039 0.00036 -0.00004 0.00032 2.08269 A10 1.87011 -0.00100 0.00054 -0.00013 0.00041 1.87052 A11 1.71672 0.00097 -0.00016 0.00041 0.00025 1.71697 A12 1.96481 -0.00003 -0.00043 -0.00009 -0.00053 1.96428 A13 1.94003 0.00000 -0.00001 0.00004 0.00003 1.94006 A14 1.94348 0.00002 0.00015 0.00012 0.00026 1.94374 A15 1.94219 -0.00006 -0.00010 -0.00028 -0.00038 1.94181 A16 1.87917 0.00000 -0.00008 0.00004 -0.00004 1.87913 A17 1.87166 0.00002 0.00000 0.00006 0.00006 1.87172 A18 1.88420 0.00002 0.00003 0.00004 0.00007 1.88427 A19 2.01716 0.00002 -0.00067 -0.00004 -0.00071 2.01645 A20 1.91998 -0.00001 0.00054 0.00038 0.00091 1.92089 A21 1.82809 0.00001 -0.00004 0.00014 0.00010 1.82819 A22 1.91431 0.00000 0.00038 -0.00004 0.00034 1.91465 A23 1.87789 -0.00002 0.00000 -0.00020 -0.00020 1.87769 A24 1.90148 0.00000 -0.00023 -0.00027 -0.00050 1.90098 A25 1.91615 -0.00002 0.00011 -0.00032 -0.00021 1.91593 A26 1.95239 0.00002 0.00073 0.00016 0.00089 1.95329 A27 1.96618 0.00000 -0.00035 0.00008 -0.00027 1.96592 A28 1.86992 -0.00001 -0.00021 -0.00005 -0.00027 1.86966 A29 1.87586 0.00001 -0.00008 0.00010 0.00001 1.87587 A30 1.87919 -0.00001 -0.00023 0.00004 -0.00020 1.87899 A31 1.93562 0.00000 -0.00006 -0.00015 -0.00020 1.93542 A32 1.95079 0.00000 -0.00039 -0.00002 -0.00041 1.95039 A33 1.93670 0.00001 0.00022 0.00029 0.00051 1.93721 A34 1.87777 0.00000 0.00003 0.00000 0.00004 1.87780 A35 1.88820 -0.00001 0.00013 -0.00009 0.00005 1.88825 A36 1.87189 -0.00001 0.00007 -0.00005 0.00002 1.87192 A37 2.10335 -0.00002 -0.00035 -0.00011 -0.00046 2.10289 A38 2.13542 0.00000 0.00039 0.00007 0.00047 2.13588 A39 2.04419 0.00001 -0.00003 0.00004 0.00001 2.04420 A40 2.12405 -0.00001 0.00002 -0.00001 0.00002 2.12406 A41 2.09042 0.00000 0.00003 -0.00001 0.00002 2.09044 A42 2.06872 0.00001 -0.00006 0.00001 -0.00004 2.06867 A43 2.09368 0.00000 0.00000 -0.00003 -0.00003 2.09365 A44 2.09387 0.00000 -0.00003 0.00003 0.00000 2.09386 A45 2.09564 0.00000 0.00003 0.00001 0.00003 2.09567 A46 2.08694 0.00001 -0.00003 0.00004 0.00001 2.08695 A47 2.09765 0.00000 0.00000 0.00001 0.00001 2.09766 A48 2.09859 -0.00001 0.00003 -0.00005 -0.00002 2.09857 A49 2.09508 0.00000 0.00002 0.00000 0.00002 2.09510 A50 2.09563 -0.00001 0.00004 -0.00007 -0.00003 2.09560 A51 2.09248 0.00001 -0.00006 0.00007 0.00001 2.09249 A52 2.12242 -0.00001 0.00002 -0.00004 -0.00002 2.12240 A53 2.09134 -0.00001 0.00001 -0.00007 -0.00006 2.09128 A54 2.06942 0.00002 -0.00002 0.00011 0.00009 2.06950 A55 1.94907 0.00001 -0.00024 0.00011 -0.00013 1.94894 A56 1.92548 -0.00002 -0.00009 0.00006 -0.00004 1.92544 A57 1.96444 0.00003 0.00026 0.00001 0.00027 1.96471 A58 1.85674 0.00000 -0.00005 -0.00005 -0.00009 1.85665 A59 1.88652 -0.00001 0.00009 -0.00004 0.00005 1.88658 A60 1.87690 -0.00001 0.00003 -0.00011 -0.00008 1.87682 D1 -0.07732 0.00075 0.00031 0.00027 0.00059 -0.07673 D2 3.09645 -0.00077 0.00116 -0.00033 0.00083 3.09728 D3 3.11801 0.00075 -0.00020 0.00027 0.00007 3.11808 D4 0.00859 -0.00077 0.00065 -0.00033 0.00032 0.00891 D5 1.98891 0.00001 0.00426 -0.00091 0.00335 1.99226 D6 -2.23322 -0.00001 0.00399 -0.00086 0.00312 -2.23010 D7 -0.13679 -0.00001 0.00413 -0.00095 0.00318 -0.13361 D8 -1.20549 0.00001 0.00477 -0.00091 0.00386 -1.20163 D9 0.85557 0.00000 0.00450 -0.00086 0.00364 0.85921 D10 2.95201 -0.00001 0.00464 -0.00095 0.00369 2.95570 D11 -2.79253 -0.00296 0.00000 0.00000 0.00000 -2.79253 D12 1.46376 -0.00159 -0.00054 0.00019 -0.00035 1.46341 D13 -0.89285 -0.00155 -0.00006 0.00049 0.00042 -0.89243 D14 0.31732 -0.00146 -0.00084 0.00059 -0.00025 0.31707 D15 -1.70958 -0.00009 -0.00138 0.00079 -0.00059 -1.71017 D16 2.21700 -0.00006 -0.00090 0.00108 0.00018 2.21717 D17 0.92500 -0.00033 0.00092 -0.00043 0.00049 0.92549 D18 3.02023 -0.00031 0.00092 -0.00028 0.00064 3.02087 D19 -1.15987 -0.00031 0.00099 -0.00034 0.00064 -1.15923 D20 -1.07913 0.00045 0.00073 -0.00031 0.00042 -1.07871 D21 1.01610 0.00046 0.00073 -0.00016 0.00057 1.01667 D22 3.11918 0.00047 0.00080 -0.00022 0.00058 3.11976 D23 -2.94739 -0.00015 0.00083 -0.00068 0.00015 -2.94724 D24 -0.85216 -0.00014 0.00083 -0.00053 0.00030 -0.85186 D25 1.25092 -0.00013 0.00090 -0.00059 0.00031 1.25123 D26 1.59319 -0.00031 0.00481 0.00296 0.00777 1.60096 D27 -0.58607 -0.00032 0.00437 0.00273 0.00710 -0.57897 D28 -2.62711 -0.00032 0.00441 0.00279 0.00719 -2.61992 D29 -2.72684 0.00051 0.00479 0.00321 0.00800 -2.71883 D30 1.37708 0.00050 0.00436 0.00298 0.00734 1.38442 D31 -0.66396 0.00050 0.00439 0.00304 0.00743 -0.65653 D32 -0.76206 -0.00014 0.00518 0.00324 0.00842 -0.75364 D33 -2.94132 -0.00015 0.00474 0.00302 0.00775 -2.93357 D34 1.30082 -0.00015 0.00477 0.00307 0.00785 1.30866 D35 2.78172 0.00001 0.00419 0.00271 0.00690 2.78862 D36 -1.42794 0.00000 0.00446 0.00253 0.00699 -1.42095 D37 0.69190 0.00001 0.00444 0.00276 0.00720 0.69909 D38 -1.31927 0.00001 0.00471 0.00315 0.00786 -1.31141 D39 0.75424 0.00001 0.00498 0.00298 0.00795 0.76220 D40 2.87409 0.00001 0.00496 0.00320 0.00816 2.88225 D41 0.74671 0.00000 0.00464 0.00269 0.00733 0.75404 D42 2.82023 0.00000 0.00491 0.00252 0.00743 2.82765 D43 -1.34312 0.00000 0.00489 0.00274 0.00763 -1.33549 D44 -3.08097 0.00000 0.00035 0.00011 0.00046 -3.08050 D45 -0.98560 0.00001 0.00009 0.00000 0.00010 -0.98550 D46 1.10307 0.00000 0.00007 0.00013 0.00020 1.10327 D47 0.96502 -0.00002 0.00054 -0.00008 0.00046 0.96548 D48 3.06040 -0.00001 0.00029 -0.00020 0.00009 3.06049 D49 -1.13413 -0.00001 0.00027 -0.00007 0.00020 -1.13393 D50 -1.08628 0.00001 0.00046 0.00034 0.00080 -1.08548 D51 1.00909 0.00001 0.00021 0.00022 0.00043 1.00953 D52 3.09775 0.00001 0.00019 0.00035 0.00054 3.09829 D53 1.25833 -0.00001 -0.00547 -0.00008 -0.00555 1.25278 D54 -1.86013 -0.00001 -0.00591 -0.00023 -0.00614 -1.86627 D55 -2.86961 0.00001 -0.00628 -0.00015 -0.00643 -2.87604 D56 0.29511 0.00000 -0.00672 -0.00030 -0.00702 0.28809 D57 -0.79539 0.00000 -0.00596 -0.00046 -0.00642 -0.80180 D58 2.36934 0.00000 -0.00640 -0.00061 -0.00701 2.36233 D59 -3.11909 0.00000 -0.00047 -0.00016 -0.00063 -3.11972 D60 0.02665 0.00000 -0.00048 -0.00022 -0.00070 0.02595 D61 0.00055 0.00000 -0.00004 -0.00001 -0.00006 0.00049 D62 -3.13690 0.00000 -0.00005 -0.00008 -0.00013 -3.13703 D63 3.11648 0.00000 0.00049 0.00017 0.00066 3.11714 D64 -0.02636 0.00000 0.00063 0.00007 0.00070 -0.02566 D65 -0.00272 0.00000 0.00007 0.00002 0.00009 -0.00263 D66 3.13762 0.00000 0.00021 -0.00008 0.00013 3.13775 D67 0.00135 0.00000 -0.00002 0.00001 -0.00002 0.00133 D68 -3.13811 0.00000 -0.00006 0.00000 -0.00005 -3.13816 D69 3.13884 0.00000 -0.00001 0.00007 0.00006 3.13890 D70 -0.00061 0.00000 -0.00005 0.00007 0.00002 -0.00059 D71 -0.00111 0.00000 0.00006 -0.00001 0.00006 -0.00105 D72 -3.14156 0.00000 -0.00003 0.00004 0.00001 -3.14155 D73 3.13834 0.00000 0.00010 -0.00001 0.00009 3.13844 D74 -0.00211 0.00000 0.00001 0.00004 0.00005 -0.00206 D75 -0.00103 0.00000 -0.00004 0.00002 -0.00002 -0.00105 D76 -3.14084 0.00000 -0.00005 0.00002 -0.00003 -3.14086 D77 3.13942 0.00000 0.00005 -0.00003 0.00002 3.13945 D78 -0.00038 0.00000 0.00004 -0.00002 0.00002 -0.00037 D79 0.00301 0.00000 -0.00003 -0.00003 -0.00005 0.00296 D80 -3.13735 0.00000 -0.00017 0.00007 -0.00010 -3.13744 D81 -3.14036 0.00000 -0.00001 -0.00003 -0.00005 -3.14041 D82 0.00247 0.00000 -0.00015 0.00007 -0.00009 0.00238 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.034994 0.001800 NO RMS Displacement 0.008689 0.001200 NO Predicted change in Energy=-6.010772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451388 0.497197 -0.191744 2 6 0 1.675904 0.564476 0.348481 3 6 0 2.148100 0.365724 1.779580 4 1 0 3.129118 0.863523 1.827526 5 6 0 2.375234 -1.125008 2.122868 6 1 0 3.040424 -1.602584 1.392747 7 1 0 2.830186 -1.242059 3.114151 8 1 0 1.431793 -1.682504 2.116078 9 14 0 1.273496 1.329494 3.206980 10 6 0 -0.178135 0.427289 4.034352 11 1 0 -0.369297 0.860922 5.023393 12 1 0 -1.102183 0.524026 3.456037 13 1 0 0.015279 -0.642440 4.175636 14 6 0 0.702501 3.026126 2.590360 15 1 0 0.259277 3.609639 3.405876 16 1 0 1.534397 3.610040 2.179265 17 1 0 -0.046000 2.923883 1.796992 18 6 0 2.623363 1.574353 4.523848 19 6 0 3.677643 2.482528 4.306149 20 6 0 4.695033 2.663137 5.243600 21 6 0 4.684836 1.932027 6.433336 22 6 0 3.652814 1.025072 6.675305 23 6 0 2.637220 0.853155 5.731507 24 1 0 1.842249 0.142662 5.946346 25 1 0 3.636554 0.452079 7.599286 26 1 0 5.475668 2.069822 7.166390 27 1 0 5.493903 3.374368 5.047965 28 1 0 3.707216 3.066512 3.387698 29 6 0 -0.843460 0.108339 0.463845 30 1 0 -1.545017 0.953704 0.510010 31 1 0 -1.343826 -0.677920 -0.116846 32 1 0 -0.702475 -0.270757 1.477287 33 1 0 0.374583 0.706485 -1.259639 34 1 0 2.476800 0.833333 -0.343205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340077 0.000000 3 C 2.604272 1.520038 0.000000 4 H 3.373704 2.094954 1.101135 0.000000 5 C 3.419088 2.547914 1.546518 2.147050 0.000000 6 H 3.690908 2.765602 2.195477 2.505710 1.097102 7 H 4.428616 3.499267 2.198020 2.485607 1.096962 8 H 3.322399 2.869304 2.195806 3.073504 1.095869 9 Si 3.594427 2.986336 1.931646 2.358677 2.900639 10 C 4.273298 4.128187 3.240240 3.999788 3.547265 11 H 5.291831 5.111314 4.135799 4.738405 4.459756 12 H 3.964922 4.168490 3.660588 4.546560 4.072969 13 H 4.534641 4.342975 3.362500 4.180614 3.164825 14 C 3.768108 3.468899 3.134463 3.338748 4.499833 15 H 4.760995 4.541753 4.090902 4.274147 5.342310 16 H 4.060096 3.556298 3.325953 3.195342 4.809456 17 H 3.176676 3.260359 3.370245 3.785154 4.728857 18 C 5.302316 4.399003 3.036061 2.833941 3.621163 19 C 5.880587 4.832083 3.633719 3.010919 4.413310 20 C 7.227917 6.122231 4.874875 4.166565 5.428671 21 C 7.992027 6.924546 5.526824 4.977494 5.767136 22 C 7.595008 6.644473 5.164013 4.878660 5.194202 23 C 6.323723 5.475804 4.011802 3.934862 4.123596 24 H 6.303677 5.616199 4.183927 4.374969 4.063256 25 H 8.417093 7.512054 6.007656 5.808613 5.836890 26 H 9.047578 7.949098 6.557010 5.955244 6.727313 27 H 7.820461 6.675160 5.561355 4.718875 6.206986 28 H 5.478522 4.429815 3.508724 2.760706 4.576332 29 C 1.502545 2.562921 3.278237 4.267470 3.825375 30 H 2.164831 3.248372 3.949258 4.857110 4.721305 31 H 2.146929 3.298309 4.108427 5.115061 4.364357 32 H 2.169521 2.761974 2.936370 4.011279 3.258652 33 H 1.090917 2.073560 3.535298 4.140376 4.335703 34 H 2.058694 1.091856 2.198390 2.266826 3.150703 6 7 8 9 10 6 H 0.000000 7 H 1.771273 0.000000 8 H 1.765585 1.773596 0.000000 9 Si 3.874346 3.007455 3.207375 0.000000 10 C 4.632233 3.561388 3.274579 1.898881 0.000000 11 H 5.556676 4.278367 4.262091 2.493529 1.096715 12 H 5.093214 4.324288 3.617360 2.520844 1.094382 13 H 4.221119 3.067571 2.707401 2.531783 1.096216 14 C 5.322135 4.797792 4.788320 1.893362 3.100740 15 H 6.241373 5.498514 5.571818 2.503450 3.273174 16 H 5.482533 5.108419 5.293915 2.514987 4.062514 17 H 5.493481 5.230911 4.848143 2.504239 3.355030 18 C 4.480029 3.156295 4.221885 1.901641 3.066554 19 C 5.057875 4.001449 5.214187 2.884022 4.377774 20 C 5.980231 4.823149 6.270145 4.199207 5.496277 21 C 6.372213 4.952932 6.502756 4.733884 5.627419 22 C 5.931695 4.300978 5.748952 4.217002 4.691284 23 C 5.001806 3.358230 4.577548 2.908587 3.314803 24 H 5.021630 3.303756 4.262706 3.039108 2.796191 25 H 6.564916 4.861765 6.283548 5.064213 5.221227 26 H 7.263052 5.864109 7.479206 5.820933 6.668812 27 H 6.644563 5.669782 7.118191 5.038112 6.471839 28 H 5.121025 4.405429 5.417354 2.995478 4.741267 29 C 4.344499 4.726877 3.333732 3.673896 3.645944 30 H 5.323542 5.544847 4.288408 3.919040 3.816604 31 H 4.728163 5.308481 3.701243 4.682724 4.451154 32 H 3.973689 4.012785 2.637458 3.075240 2.701996 33 H 4.412897 5.381157 4.268539 4.598573 5.330083 34 H 3.043829 4.047894 3.670088 3.781261 5.135811 11 12 13 14 15 11 H 0.000000 12 H 1.762732 0.000000 13 H 1.768245 1.768385 0.000000 14 C 3.428778 3.204183 4.055090 0.000000 15 H 3.250680 3.372995 4.328076 1.096359 0.000000 16 H 4.389849 4.255019 4.937287 1.096360 1.769324 17 H 3.843175 3.102784 4.287233 1.095509 1.775376 18 C 3.116817 4.015358 3.440571 3.087999 3.313783 19 C 4.418345 5.234993 4.816157 3.477197 3.710269 20 C 5.379954 6.432642 5.828163 4.807469 4.893775 21 C 5.355322 6.658556 5.790497 5.641322 5.618316 22 C 4.351222 5.764089 4.718114 5.421747 5.374500 23 C 3.088791 4.389672 3.395897 4.281559 4.319882 24 H 2.501734 3.875145 2.662634 4.569030 4.580363 25 H 4.780086 6.295023 5.102253 6.350097 6.241865 26 H 6.341726 7.708717 6.790937 6.681144 6.612355 27 H 6.379274 7.359825 6.849163 5.396167 5.491186 28 H 4.915088 5.440517 5.292218 3.108969 3.490502 29 C 4.645502 3.031987 3.883103 3.927536 4.704325 30 H 4.664928 3.009950 4.291737 3.697854 4.323830 31 H 5.453421 3.777375 4.502646 5.023582 5.776043 32 H 3.737188 2.169538 2.816807 3.752643 4.438682 33 H 6.328800 4.944869 5.611676 4.506746 5.496238 34 H 6.074653 5.228674 5.353215 4.069678 5.165355 16 17 18 19 20 16 H 0.000000 17 H 1.764822 0.000000 18 C 3.290431 4.047527 0.000000 19 C 3.223107 4.511782 1.408432 0.000000 20 C 4.502932 5.867238 2.448532 1.395176 0.000000 21 C 5.553208 6.697781 2.832622 2.417109 1.396459 22 C 5.602154 6.409730 2.447498 2.781671 2.412313 23 C 4.629801 5.193071 1.406683 2.401870 2.783645 24 H 5.129170 5.340207 2.164112 3.396158 3.871049 25 H 6.615770 7.303262 3.427006 3.869000 3.399766 26 H 6.540436 7.749107 3.919714 3.403557 2.158364 27 H 4.895167 6.439121 3.428520 2.155103 1.087344 28 H 2.544970 4.078887 2.166129 1.088790 2.140763 29 C 4.567141 3.215667 5.536396 6.390653 7.749061 30 H 4.396057 2.790158 5.819922 6.635070 8.016686 31 H 5.651804 4.280200 6.507485 7.400437 8.738699 32 H 4.533978 3.277026 4.873106 5.896480 7.205965 33 H 4.647780 3.799571 6.265695 6.711373 8.049031 34 H 3.867955 3.913485 4.925322 5.077240 6.283401 21 22 23 24 25 21 C 0.000000 22 C 1.395058 0.000000 23 C 2.418524 1.397047 0.000000 24 H 3.394008 2.142002 1.087629 0.000000 25 H 2.156056 1.087348 2.155952 2.459162 0.000000 26 H 1.087093 2.157653 3.405283 4.290010 2.487334 27 H 2.157358 3.399565 3.870966 4.958386 4.301018 28 H 3.393923 3.870245 3.396657 4.309720 4.957593 29 C 8.338028 7.722636 6.357526 6.105082 8.432271 30 H 8.651819 8.064329 6.690683 6.456400 8.795347 31 H 9.276932 8.602320 7.238518 6.898313 9.253095 32 H 7.644462 6.904137 5.524050 5.159363 7.538470 33 H 8.902927 8.591370 7.349637 7.375511 9.443819 34 H 7.211384 7.118936 6.076862 6.359099 8.035766 26 27 28 29 30 26 H 0.000000 27 H 2.487951 0.000000 28 H 4.289444 2.458355 0.000000 29 C 9.418222 8.476040 6.165092 0.000000 30 H 9.738743 8.717742 6.350669 1.099525 0.000000 31 H 10.348967 9.478968 7.198307 1.098076 1.759439 32 H 8.718581 8.026941 5.850847 1.091171 1.773360 33 H 9.943728 8.550491 6.186592 2.193582 2.622525 34 H 8.180228 6.680155 4.518921 3.493003 4.113086 31 32 33 34 31 H 0.000000 32 H 1.765892 0.000000 33 H 2.485051 3.099326 0.000000 34 H 4.114888 3.826356 2.296793 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1923136 0.3319936 0.3276804 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5560626004 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000571 -0.000705 0.000478 Rot= 1.000000 -0.000018 -0.000035 -0.000121 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) = -796.931830185 A.U. after 10 cycles NFock= 10 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 0.000529677 -0.003884106 -0.000714643 2 6 -0.000503148 0.005523404 0.000927186 3 6 -0.001711617 0.001567707 0.000785211 4 1 0.001694697 -0.003239886 -0.001003410 5 6 0.000018020 -0.000014996 0.000008319 6 1 -0.000001781 0.000000564 0.000003265 7 1 -0.000008101 0.000003918 -0.000003813 8 1 -0.000010700 0.000010714 -0.000004976 9 14 -0.000000968 0.000027529 -0.000012434 10 6 -0.000019742 -0.000022511 0.000026094 11 1 -0.000004348 0.000013223 -0.000009606 12 1 0.000002140 0.000008930 -0.000008206 13 1 0.000005330 0.000010956 -0.000000448 14 6 0.000028108 -0.000019639 0.000005893 15 1 -0.000007191 0.000006813 -0.000007281 16 1 -0.000000836 0.000001585 -0.000005031 17 1 0.000000380 0.000009361 -0.000006264 18 6 0.000004412 0.000014986 0.000006436 19 6 -0.000009118 -0.000002884 -0.000005261 20 6 0.000004838 -0.000003305 0.000014494 21 6 -0.000001882 0.000012081 -0.000008592 22 6 -0.000031485 -0.000007416 -0.000002919 23 6 -0.000002034 -0.000008432 0.000025759 24 1 -0.000009335 0.000007717 -0.000008750 25 1 -0.000003098 0.000005326 0.000007179 26 1 -0.000009441 -0.000002956 0.000010884 27 1 -0.000002300 -0.000002081 0.000008265 28 1 -0.000000573 -0.000005122 0.000003338 29 6 0.000027970 0.000015686 -0.000023282 30 1 0.000003693 -0.000001974 -0.000001822 31 1 0.000002549 -0.000004213 -0.000002137 32 1 0.000000136 -0.000015244 0.000003002 33 1 0.000012327 0.000000416 0.000000738 34 1 0.000003421 -0.000006154 -0.000007189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005523404 RMS 0.000815830 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 0.002967170 RMS 0.000358583 Search for a local minimum. Step number 6 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 5 6 DE= -9.29D-07 DEPred=-6.01D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.70D-02 DXMaxT set to 8.29D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00052 0.00101 0.00170 0.00183 0.00224 Eigenvalues --- 0.00237 0.00944 0.01293 0.01958 0.02012 Eigenvalues --- 0.02095 0.02139 0.02166 0.02264 0.02364 Eigenvalues --- 0.02377 0.02493 0.02630 0.02772 0.03013 Eigenvalues --- 0.03334 0.03568 0.03877 0.04528 0.04556 Eigenvalues --- 0.05025 0.05086 0.05320 0.05412 0.05505 Eigenvalues --- 0.06788 0.07179 0.07982 0.09151 0.11432 Eigenvalues --- 0.12058 0.12631 0.12911 0.13385 0.13734 Eigenvalues --- 0.14170 0.14635 0.14887 0.15075 0.15442 Eigenvalues --- 0.15528 0.15902 0.15913 0.15992 0.16034 Eigenvalues --- 0.16103 0.16384 0.16479 0.16630 0.17165 Eigenvalues --- 0.17613 0.18671 0.19112 0.19732 0.20028 Eigenvalues --- 0.20429 0.21978 0.22016 0.23215 0.28305 Eigenvalues --- 0.28706 0.32613 0.33366 0.33706 0.33827 Eigenvalues --- 0.33873 0.33985 0.34054 0.34082 0.34103 Eigenvalues --- 0.34225 0.34285 0.34392 0.34528 0.34631 Eigenvalues --- 0.34748 0.34975 0.35114 0.35129 0.35140 Eigenvalues --- 0.35160 0.35229 0.36601 0.39483 0.41460 Eigenvalues --- 0.41658 0.45484 0.45726 0.46672 0.59717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.42646317D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55338 -0.64816 -0.06685 0.21446 -0.05282 Iteration 1 RMS(Cart)= 0.00296821 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53238 -0.00001 -0.00001 0.00000 -0.00001 2.53237 R2 2.83940 -0.00001 -0.00004 0.00000 -0.00004 2.83936 R3 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 R4 2.87246 0.00001 0.00005 -0.00003 0.00001 2.87247 R5 2.06331 0.00000 -0.00002 0.00001 0.00000 2.06331 R6 2.08084 0.00000 -0.00003 0.00002 -0.00002 2.08083 R7 2.92250 -0.00001 -0.00001 0.00000 -0.00002 2.92248 R8 3.65028 0.00004 0.00019 0.00005 0.00023 3.65051 R9 2.07322 0.00000 0.00000 -0.00001 -0.00001 2.07321 R10 2.07296 -0.00001 -0.00001 -0.00001 -0.00002 2.07294 R11 2.07089 0.00000 0.00001 -0.00001 0.00000 2.07089 R12 3.58836 0.00002 0.00000 0.00001 0.00001 3.58837 R13 3.57793 -0.00001 0.00002 -0.00005 -0.00002 3.57791 R14 3.59358 0.00000 0.00000 0.00003 0.00003 3.59361 R15 2.07249 0.00000 0.00001 0.00000 0.00001 2.07250 R16 2.06808 0.00000 -0.00002 0.00001 -0.00001 2.06807 R17 2.07155 -0.00001 -0.00001 -0.00001 -0.00002 2.07153 R18 2.07182 0.00001 0.00001 0.00002 0.00002 2.07184 R19 2.07182 0.00000 0.00000 -0.00001 -0.00001 2.07181 R20 2.07021 0.00000 -0.00001 0.00000 -0.00001 2.07020 R21 2.66155 -0.00001 0.00000 -0.00001 -0.00001 2.66154 R22 2.65825 0.00001 0.00000 0.00002 0.00002 2.65826 R23 2.63650 0.00001 0.00001 0.00000 0.00001 2.63651 R24 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R25 2.63892 -0.00001 -0.00002 0.00000 -0.00002 2.63891 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63628 0.00001 0.00001 0.00001 0.00002 2.63630 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.64004 -0.00001 -0.00001 -0.00002 -0.00003 2.64001 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05532 0.00000 -0.00002 -0.00001 -0.00003 2.05529 R32 2.07780 0.00000 0.00002 -0.00002 0.00000 2.07780 R33 2.07506 0.00000 0.00002 -0.00001 0.00001 2.07507 R34 2.06202 0.00001 0.00005 0.00000 0.00005 2.06207 A1 2.24536 -0.00001 -0.00014 0.00005 -0.00008 2.24527 A2 2.03680 0.00000 0.00013 -0.00008 0.00005 2.03686 A3 1.99994 0.00001 0.00000 0.00003 0.00003 1.99996 A4 2.28741 0.00000 -0.00027 0.00011 -0.00016 2.28726 A5 2.01224 0.00003 0.00006 -0.00005 0.00001 2.01225 A6 1.98314 0.00001 0.00020 -0.00007 0.00014 1.98328 A7 1.83241 0.00002 -0.00001 0.00001 0.00000 1.83242 A8 1.96129 -0.00034 0.00005 -0.00004 0.00000 1.96130 A9 2.08269 0.00036 -0.00012 -0.00001 -0.00013 2.08256 A10 1.87052 -0.00104 0.00027 -0.00014 0.00013 1.87065 A11 1.71697 0.00100 -0.00002 0.00001 -0.00001 1.71696 A12 1.96428 -0.00001 -0.00011 0.00014 0.00003 1.96431 A13 1.94006 0.00000 0.00007 -0.00010 -0.00003 1.94003 A14 1.94374 0.00000 0.00011 -0.00007 0.00005 1.94379 A15 1.94181 -0.00002 -0.00029 0.00012 -0.00017 1.94164 A16 1.87913 0.00000 0.00004 0.00001 0.00006 1.87919 A17 1.87172 0.00001 0.00003 0.00003 0.00006 1.87178 A18 1.88427 0.00001 0.00004 0.00001 0.00005 1.88432 A19 2.01645 0.00001 0.00002 -0.00016 -0.00013 2.01632 A20 1.92089 -0.00001 0.00024 0.00003 0.00027 1.92116 A21 1.82819 0.00001 0.00013 0.00010 0.00022 1.82841 A22 1.91465 0.00001 0.00003 0.00009 0.00011 1.91476 A23 1.87769 -0.00002 -0.00022 -0.00003 -0.00025 1.87744 A24 1.90098 0.00000 -0.00023 -0.00003 -0.00026 1.90072 A25 1.91593 -0.00001 -0.00023 0.00005 -0.00018 1.91576 A26 1.95329 0.00000 0.00029 -0.00007 0.00022 1.95351 A27 1.96592 -0.00001 -0.00004 -0.00010 -0.00014 1.96578 A28 1.86966 0.00000 -0.00006 0.00002 -0.00004 1.86962 A29 1.87587 0.00001 0.00005 0.00004 0.00008 1.87595 A30 1.87899 0.00001 -0.00001 0.00007 0.00006 1.87905 A31 1.93542 0.00000 -0.00009 -0.00003 -0.00012 1.93530 A32 1.95039 0.00001 -0.00009 0.00001 -0.00007 1.95031 A33 1.93721 0.00001 0.00020 0.00009 0.00029 1.93751 A34 1.87780 0.00000 0.00001 -0.00003 -0.00002 1.87778 A35 1.88825 -0.00001 -0.00002 -0.00006 -0.00009 1.88816 A36 1.87192 -0.00001 -0.00001 0.00001 0.00000 1.87192 A37 2.10289 0.00001 -0.00014 0.00007 -0.00007 2.10283 A38 2.13588 -0.00001 0.00012 -0.00008 0.00005 2.13593 A39 2.04420 0.00001 0.00002 0.00000 0.00002 2.04422 A40 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 A41 2.09044 0.00000 0.00000 -0.00001 0.00000 2.09044 A42 2.06867 0.00001 -0.00001 0.00001 0.00000 2.06868 A43 2.09365 0.00000 -0.00002 0.00000 -0.00003 2.09363 A44 2.09386 0.00000 0.00001 0.00000 0.00001 2.09388 A45 2.09567 0.00000 0.00001 0.00000 0.00001 2.09568 A46 2.08695 0.00001 0.00002 0.00001 0.00003 2.08698 A47 2.09766 0.00000 0.00001 0.00001 0.00003 2.09769 A48 2.09857 -0.00001 -0.00003 -0.00002 -0.00005 2.09852 A49 2.09510 0.00000 0.00001 -0.00001 0.00000 2.09510 A50 2.09560 -0.00001 -0.00004 -0.00002 -0.00007 2.09553 A51 2.09249 0.00001 0.00004 0.00003 0.00007 2.09256 A52 2.12240 0.00000 -0.00003 0.00001 -0.00002 2.12238 A53 2.09128 -0.00001 -0.00004 -0.00002 -0.00006 2.09122 A54 2.06950 0.00001 0.00007 0.00002 0.00008 2.06959 A55 1.94894 0.00001 0.00003 0.00009 0.00012 1.94907 A56 1.92544 0.00000 -0.00004 0.00004 -0.00001 1.92544 A57 1.96471 0.00000 0.00012 -0.00007 0.00005 1.96476 A58 1.85665 0.00000 -0.00007 0.00005 -0.00003 1.85663 A59 1.88658 0.00000 0.00002 -0.00005 -0.00003 1.88655 A60 1.87682 -0.00001 -0.00008 -0.00005 -0.00013 1.87669 D1 -0.07673 0.00075 -0.00050 -0.00006 -0.00056 -0.07730 D2 3.09728 -0.00078 -0.00007 -0.00008 -0.00015 3.09713 D3 3.11808 0.00075 -0.00030 -0.00011 -0.00041 3.11767 D4 0.00891 -0.00077 0.00013 -0.00012 0.00000 0.00891 D5 1.99226 0.00000 0.00050 -0.00099 -0.00049 1.99177 D6 -2.23010 0.00000 0.00041 -0.00085 -0.00044 -2.23054 D7 -0.13361 -0.00001 0.00036 -0.00094 -0.00058 -0.13419 D8 -1.20163 -0.00001 0.00031 -0.00094 -0.00063 -1.20226 D9 0.85921 0.00000 0.00021 -0.00080 -0.00059 0.85861 D10 2.95570 -0.00001 0.00017 -0.00089 -0.00073 2.95497 D11 -2.79253 -0.00297 0.00000 0.00000 0.00000 -2.79253 D12 1.46341 -0.00157 -0.00034 0.00018 -0.00016 1.46326 D13 -0.89243 -0.00155 -0.00009 0.00002 -0.00007 -0.89249 D14 0.31707 -0.00146 -0.00043 0.00001 -0.00041 0.31666 D15 -1.71017 -0.00007 -0.00076 0.00019 -0.00057 -1.71074 D16 2.21717 -0.00004 -0.00051 0.00003 -0.00048 2.21669 D17 0.92549 -0.00031 -0.00003 0.00034 0.00031 0.92580 D18 3.02087 -0.00031 0.00015 0.00025 0.00039 3.02126 D19 -1.15923 -0.00031 0.00008 0.00029 0.00037 -1.15886 D20 -1.07871 0.00046 -0.00021 0.00044 0.00023 -1.07848 D21 1.01667 0.00046 -0.00003 0.00034 0.00031 1.01698 D22 3.11976 0.00046 -0.00010 0.00039 0.00029 3.12004 D23 -2.94724 -0.00015 -0.00028 0.00043 0.00015 -2.94709 D24 -0.85186 -0.00015 -0.00010 0.00034 0.00023 -0.85163 D25 1.25123 -0.00015 -0.00017 0.00038 0.00021 1.25144 D26 1.60096 -0.00032 0.00209 0.00027 0.00236 1.60332 D27 -0.57897 -0.00033 0.00183 0.00025 0.00208 -0.57689 D28 -2.61992 -0.00033 0.00191 0.00021 0.00213 -2.61779 D29 -2.71883 0.00051 0.00202 0.00029 0.00230 -2.71653 D30 1.38442 0.00050 0.00176 0.00027 0.00203 1.38645 D31 -0.65653 0.00050 0.00185 0.00023 0.00207 -0.65446 D32 -0.75364 -0.00016 0.00228 0.00018 0.00246 -0.75118 D33 -2.93357 -0.00017 0.00202 0.00016 0.00218 -2.93139 D34 1.30866 -0.00017 0.00210 0.00013 0.00223 1.31089 D35 2.78862 0.00001 0.00297 0.00111 0.00408 2.79270 D36 -1.42095 0.00000 0.00292 0.00113 0.00405 -1.41690 D37 0.69909 0.00001 0.00309 0.00110 0.00419 0.70328 D38 -1.31141 0.00001 0.00334 0.00110 0.00444 -1.30697 D39 0.76220 0.00000 0.00329 0.00112 0.00441 0.76661 D40 2.88225 0.00001 0.00346 0.00109 0.00455 2.88679 D41 0.75404 0.00000 0.00295 0.00111 0.00405 0.75809 D42 2.82765 0.00000 0.00290 0.00112 0.00403 2.83168 D43 -1.33549 0.00000 0.00307 0.00109 0.00416 -1.33133 D44 -3.08050 0.00000 0.00020 -0.00055 -0.00034 -3.08085 D45 -0.98550 0.00000 0.00009 -0.00060 -0.00050 -0.98600 D46 1.10327 0.00000 0.00016 -0.00051 -0.00035 1.10291 D47 0.96548 -0.00001 -0.00003 -0.00043 -0.00046 0.96503 D48 3.06049 -0.00001 -0.00014 -0.00048 -0.00062 3.05987 D49 -1.13393 -0.00001 -0.00007 -0.00040 -0.00047 -1.13440 D50 -1.08548 0.00001 0.00036 -0.00043 -0.00007 -1.08555 D51 1.00953 0.00001 0.00025 -0.00048 -0.00023 1.00929 D52 3.09829 0.00001 0.00031 -0.00040 -0.00008 3.09821 D53 1.25278 0.00000 -0.00171 -0.00092 -0.00263 1.25015 D54 -1.86627 -0.00001 -0.00201 -0.00098 -0.00300 -1.86927 D55 -2.87604 0.00000 -0.00173 -0.00106 -0.00279 -2.87883 D56 0.28809 0.00000 -0.00203 -0.00113 -0.00316 0.28493 D57 -0.80180 0.00000 -0.00195 -0.00099 -0.00294 -0.80474 D58 2.36233 0.00000 -0.00225 -0.00105 -0.00331 2.35902 D59 -3.11972 0.00000 -0.00029 -0.00007 -0.00036 -3.12008 D60 0.02595 0.00000 -0.00031 -0.00003 -0.00034 0.02561 D61 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D62 -3.13703 0.00000 -0.00003 0.00003 0.00001 -3.13702 D63 3.11714 0.00000 0.00034 0.00005 0.00038 3.11753 D64 -0.02566 0.00000 0.00030 0.00008 0.00038 -0.02528 D65 -0.00263 0.00000 0.00005 -0.00002 0.00003 -0.00260 D66 3.13775 0.00000 0.00001 0.00002 0.00002 3.13778 D67 0.00133 0.00000 -0.00001 0.00000 -0.00001 0.00132 D68 -3.13816 0.00000 0.00002 0.00000 0.00002 -3.13814 D69 3.13890 0.00000 0.00001 -0.00003 -0.00003 3.13887 D70 -0.00059 0.00000 0.00003 -0.00004 0.00000 -0.00059 D71 -0.00105 0.00000 -0.00001 0.00002 0.00001 -0.00104 D72 -3.14155 0.00000 0.00004 -0.00003 0.00001 -3.14154 D73 3.13844 0.00000 -0.00004 0.00002 -0.00002 3.13842 D74 -0.00206 0.00000 0.00001 -0.00003 -0.00002 -0.00208 D75 -0.00105 0.00000 0.00005 -0.00004 0.00001 -0.00104 D76 -3.14086 0.00000 0.00002 -0.00005 -0.00003 -3.14089 D77 3.13945 0.00000 0.00000 0.00001 0.00001 3.13946 D78 -0.00037 0.00000 -0.00003 0.00000 -0.00003 -0.00040 D79 0.00296 0.00000 -0.00007 0.00004 -0.00003 0.00292 D80 -3.13744 0.00000 -0.00003 0.00000 -0.00003 -3.13747 D81 -3.14041 0.00000 -0.00004 0.00005 0.00001 -3.14040 D82 0.00238 0.00000 0.00000 0.00002 0.00002 0.00239 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013487 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-1.241987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452432 0.499762 -0.192229 2 6 0 1.676810 0.565448 0.348487 3 6 0 2.148120 0.364779 1.779619 4 1 0 3.129540 0.861666 1.828579 5 6 0 2.373568 -1.126518 2.121522 6 1 0 3.038871 -1.603935 1.391406 7 1 0 2.827555 -1.245094 3.113054 8 1 0 1.429519 -1.682964 2.113313 9 14 0 1.273512 1.328064 3.207510 10 6 0 -0.176859 0.424570 4.035694 11 1 0 -0.370435 0.860930 5.023069 12 1 0 -1.100468 0.516889 3.455967 13 1 0 0.019406 -0.644136 4.180655 14 6 0 0.701010 3.024445 2.591631 15 1 0 0.257539 3.607228 3.407552 16 1 0 1.532412 3.609167 2.180697 17 1 0 -0.047618 2.922203 1.798388 18 6 0 2.623579 1.574025 4.523989 19 6 0 3.678807 2.480657 4.304509 20 6 0 4.696157 2.662355 5.241805 21 6 0 4.684911 1.933922 6.433161 22 6 0 3.651918 1.028533 6.676916 23 6 0 2.636407 0.855496 5.733258 24 1 0 1.840661 0.146290 5.949402 25 1 0 3.634937 0.457647 7.602188 26 1 0 5.475675 2.072541 7.166135 27 1 0 5.495778 3.372358 5.044789 28 1 0 3.709170 3.062562 3.384763 29 6 0 -0.842788 0.110676 0.462445 30 1 0 -1.543759 0.956436 0.510244 31 1 0 -1.343699 -0.674078 -0.119823 32 1 0 -0.702266 -0.270617 1.475158 33 1 0 0.376061 0.710596 -1.259845 34 1 0 2.478121 0.834740 -0.342548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340072 0.000000 3 C 2.604182 1.520046 0.000000 4 H 3.373656 2.094956 1.101126 0.000000 5 C 3.418917 2.547916 1.546510 2.147135 0.000000 6 H 3.690949 2.765702 2.195446 2.505699 1.097098 7 H 4.428389 3.499301 2.198039 2.485862 1.096951 8 H 3.321825 2.868993 2.195676 3.073482 1.095868 9 Si 3.594230 2.986343 1.931768 2.358774 2.900770 10 C 4.275160 4.129338 3.240212 3.999336 3.546070 11 H 5.292154 5.111774 4.136333 4.738628 4.460771 12 H 3.964988 4.167981 3.658771 4.545353 4.068225 13 H 4.540719 4.346906 3.363674 4.180028 3.164616 14 C 3.766390 3.468507 3.134854 3.340302 4.499883 15 H 4.759491 4.541435 4.091202 4.275471 5.342265 16 H 4.057775 3.555568 3.326561 3.197431 4.810172 17 H 3.175032 3.260392 3.370761 3.786959 4.728498 18 C 5.301947 4.398683 3.036429 2.833494 3.623160 19 C 5.878274 4.829713 3.632494 3.008829 4.413706 20 C 7.225977 6.120296 4.874225 4.164958 5.430115 21 C 7.991651 6.924207 5.527474 4.977055 5.770514 22 C 7.596148 6.645638 5.165800 4.879251 5.199042 23 C 6.325164 5.477291 4.013787 3.935700 4.128208 24 H 6.306485 5.618966 4.186807 4.376546 4.068992 25 H 8.419208 7.514124 6.010121 5.809752 5.842802 26 H 9.047217 7.948775 6.557715 5.954835 6.730911 27 H 7.817513 6.672219 5.560007 4.716636 6.207542 28 H 5.474410 4.425498 3.505909 2.757104 4.574714 29 C 1.502524 2.562846 3.277964 4.267283 3.824674 30 H 2.164902 3.248247 3.948588 4.856616 4.720209 31 H 2.146911 3.298365 4.108516 5.115139 4.364218 32 H 2.169560 2.761955 2.936175 4.011198 3.257470 33 H 1.090911 2.073584 3.535269 4.140391 4.335743 34 H 2.058695 1.091855 2.198490 2.266907 3.151049 6 7 8 9 10 6 H 0.000000 7 H 1.771297 0.000000 8 H 1.765619 1.773617 0.000000 9 Si 3.874447 3.007510 3.207475 0.000000 10 C 4.631200 3.558869 3.273790 1.898886 0.000000 11 H 5.557689 4.279093 4.263557 2.493398 1.096718 12 H 5.088657 4.318743 3.611497 2.521016 1.094377 13 H 4.221171 3.063759 2.709517 2.531673 1.096206 14 C 5.322408 4.798233 4.787402 1.893350 3.100858 15 H 6.241543 5.498794 5.570882 2.503359 3.273006 16 H 5.483505 5.109847 5.293560 2.514916 4.062545 17 H 5.493447 5.230806 4.846512 2.504453 3.355653 18 C 4.481626 3.159079 4.224348 1.901655 3.066290 19 C 5.057626 4.003176 5.215015 2.883977 4.377890 20 C 5.981087 4.826118 6.272175 4.199188 5.496241 21 C 6.375357 4.957723 6.506960 4.733870 5.626970 22 C 5.936525 4.306979 5.754802 4.217026 4.690454 23 C 5.006242 3.363701 4.583051 2.908643 3.313893 24 H 5.027358 3.309801 4.269753 3.039115 2.794657 25 H 6.571091 4.868626 6.290774 5.064301 5.220227 26 H 7.266497 5.869132 7.483729 5.820922 6.668329 27 H 6.644328 5.672026 7.119290 5.038081 6.471981 28 H 5.118493 4.405335 5.416033 2.995385 4.741723 29 C 4.343976 4.726020 3.332550 3.673710 3.648301 30 H 5.322823 5.543442 4.286800 3.917955 3.818389 31 H 4.728146 5.308193 3.700741 4.682896 4.453859 32 H 3.972512 4.011477 2.635617 3.075797 2.704752 33 H 4.413246 5.381152 4.268150 4.598255 5.332004 34 H 3.044367 4.048333 3.670103 3.781186 5.136747 11 12 13 14 15 11 H 0.000000 12 H 1.762704 0.000000 13 H 1.768294 1.768410 0.000000 14 C 3.426468 3.206281 4.055622 0.000000 15 H 3.247521 3.375903 4.327643 1.096371 0.000000 16 H 4.387791 4.256824 4.937570 1.096355 1.769316 17 H 3.840784 3.105092 4.289343 1.095505 1.775328 18 C 3.117965 4.015811 3.437999 3.087717 3.313380 19 C 4.419978 5.236209 4.813615 3.478065 3.711976 20 C 5.381759 6.433748 5.825025 4.807882 4.894752 21 C 5.356882 6.659000 5.786804 5.640750 5.617462 22 C 4.352312 5.763807 4.714264 5.420431 5.372170 23 C 3.089578 4.389185 3.392369 4.280178 4.317400 24 H 2.501549 3.873604 2.658986 4.566969 4.576610 25 H 4.780952 6.294341 5.098321 6.348391 6.238721 26 H 6.343322 7.709155 6.787068 6.680541 6.611441 27 H 6.381238 7.361286 6.846138 5.397113 5.493164 28 H 4.916747 5.442255 5.290313 3.111195 3.494414 29 C 4.645998 3.031927 3.890785 3.925149 4.702154 30 H 4.663840 3.011144 4.298515 3.694296 4.320390 31 H 5.454616 3.776749 4.511437 5.021144 5.773726 32 H 3.738742 2.168487 2.824897 3.751417 4.437686 33 H 6.328892 4.945356 5.617966 4.504814 5.494463 34 H 6.074933 5.228389 5.356465 4.069685 5.165358 16 17 18 19 20 16 H 0.000000 17 H 1.764815 0.000000 18 C 3.289903 4.047440 0.000000 19 C 3.223527 4.512411 1.408424 0.000000 20 C 4.502901 5.867541 2.448530 1.395183 0.000000 21 C 5.552310 6.697361 2.832587 2.417089 1.396450 22 C 5.600710 6.408789 2.447476 2.781672 2.412333 23 C 4.628412 5.192154 1.406692 2.401889 2.783673 24 H 5.127345 5.338745 2.164068 3.396133 3.871063 25 H 6.614019 7.302009 3.427018 3.869002 3.399755 26 H 6.539505 7.748638 3.919682 3.403556 2.158373 27 H 4.895648 6.439798 3.428522 2.155116 1.087343 28 H 2.546924 4.080409 2.166122 1.088793 2.140774 29 C 4.564362 3.212744 5.536536 6.389296 7.748113 30 H 4.392063 2.786035 5.818786 6.632865 8.014635 31 H 5.648946 4.276984 6.508321 7.399502 8.738346 32 H 4.532581 3.275231 4.874354 5.896486 7.206450 33 H 4.645017 3.797828 6.264949 6.708449 8.046368 34 H 3.867632 3.914137 4.924519 5.074035 6.280514 21 22 23 24 25 21 C 0.000000 22 C 1.395069 0.000000 23 C 2.418519 1.397031 0.000000 24 H 3.394025 2.142027 1.087613 0.000000 25 H 2.156027 1.087349 2.155979 2.459283 0.000000 26 H 1.087095 2.157633 3.405258 4.290013 2.487236 27 H 2.157356 3.399585 3.870993 4.958399 4.300995 28 H 3.393911 3.870249 3.396674 4.309680 4.957597 29 C 8.338413 7.724280 6.359326 6.108099 8.434830 30 H 8.650593 8.064000 6.690580 6.457172 8.795644 31 H 9.278329 8.605273 7.241505 6.902799 9.257271 32 H 7.646140 6.906880 5.526870 5.163250 7.542029 33 H 8.901969 8.592118 7.350759 7.378125 9.445628 34 H 7.210295 7.119567 6.077904 6.361522 8.037366 26 27 28 29 30 26 H 0.000000 27 H 2.487979 0.000000 28 H 4.289459 2.458379 0.000000 29 C 9.418671 8.474306 6.162296 0.000000 30 H 9.737506 8.715151 6.347589 1.099526 0.000000 31 H 10.350505 9.477621 7.195560 1.098082 1.759427 32 H 8.720354 8.026785 5.849568 1.091200 1.773366 33 H 9.942741 8.546630 6.181726 2.193577 2.622854 34 H 8.179108 6.676014 4.513482 3.492953 4.113099 31 32 33 34 31 H 0.000000 32 H 1.765837 0.000000 33 H 2.484864 3.099324 0.000000 34 H 4.114905 3.826321 2.296846 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1922914 0.3320226 0.3276102 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5431487549 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000192 -0.000180 0.000089 Rot= 1.000000 0.000003 -0.000002 -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) = -796.931830346 A.U. after 7 cycles NFock= 7 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 0.000532343 -0.003898300 -0.000724231 2 6 -0.000508610 0.005550552 0.000945065 3 6 -0.001708668 0.001588330 0.000794533 4 1 0.001699510 -0.003252133 -0.001010377 5 6 0.000004945 0.000001760 0.000000459 6 1 -0.000000501 -0.000003811 0.000006312 7 1 -0.000002459 -0.000000371 0.000004123 8 1 -0.000001062 0.000000840 0.000002738 9 14 -0.000003310 0.000004502 -0.000005201 10 6 -0.000011997 -0.000003033 0.000000557 11 1 -0.000003855 0.000005693 -0.000005068 12 1 0.000000999 0.000006139 -0.000007222 13 1 -0.000001051 0.000005547 -0.000002083 14 6 0.000008569 -0.000008002 0.000002383 15 1 0.000001375 0.000003466 -0.000007302 16 1 0.000004087 0.000001212 -0.000004682 17 1 0.000003702 0.000001938 -0.000008051 18 6 0.000000109 0.000002334 0.000001923 19 6 -0.000000993 -0.000001050 0.000002902 20 6 -0.000002987 -0.000000660 0.000004972 21 6 -0.000005257 0.000002307 0.000003370 22 6 -0.000012879 -0.000000436 0.000002777 23 6 -0.000005743 -0.000000551 0.000006301 24 1 -0.000007839 0.000003538 -0.000001373 25 1 -0.000009107 0.000003280 0.000005052 26 1 -0.000008184 -0.000000342 0.000007639 27 1 -0.000001189 -0.000002521 0.000007442 28 1 0.000000576 -0.000002179 0.000001475 29 6 -0.000000671 0.000000598 -0.000007414 30 1 0.000007478 0.000000570 -0.000004813 31 1 0.000005620 0.000000662 -0.000003984 32 1 0.000006420 0.000000943 -0.000004432 33 1 0.000012929 -0.000004059 -0.000003513 34 1 0.000007700 -0.000006765 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550552 RMS 0.000819651 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 0.002972780 RMS 0.000359185 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.61D-07 DEPred=-1.24D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.63D-02 DXMaxT set to 8.29D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00050 0.00100 0.00162 0.00177 0.00203 Eigenvalues --- 0.00241 0.00989 0.01290 0.01959 0.02015 Eigenvalues --- 0.02095 0.02140 0.02166 0.02262 0.02364 Eigenvalues --- 0.02377 0.02494 0.02629 0.02775 0.03014 Eigenvalues --- 0.03347 0.03549 0.03840 0.04344 0.04550 Eigenvalues --- 0.05019 0.05087 0.05276 0.05401 0.05433 Eigenvalues --- 0.06821 0.07149 0.08019 0.09058 0.11480 Eigenvalues --- 0.12057 0.12682 0.12934 0.13498 0.13894 Eigenvalues --- 0.14179 0.14612 0.14907 0.14972 0.15259 Eigenvalues --- 0.15533 0.15820 0.15909 0.15991 0.16034 Eigenvalues --- 0.16098 0.16389 0.16479 0.16582 0.17011 Eigenvalues --- 0.17610 0.18672 0.18788 0.19721 0.20038 Eigenvalues --- 0.20266 0.21975 0.22000 0.23186 0.28203 Eigenvalues --- 0.28782 0.32619 0.33389 0.33720 0.33830 Eigenvalues --- 0.33873 0.33974 0.34048 0.34070 0.34101 Eigenvalues --- 0.34224 0.34295 0.34371 0.34526 0.34626 Eigenvalues --- 0.34731 0.34961 0.35111 0.35129 0.35141 Eigenvalues --- 0.35159 0.35228 0.36564 0.39647 0.41459 Eigenvalues --- 0.41654 0.45483 0.45727 0.46671 0.59694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.19041354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14225 -0.12478 -0.08800 0.11573 -0.04520 Iteration 1 RMS(Cart)= 0.00056809 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R2 2.83936 0.00000 0.00000 0.00000 0.00000 2.83936 R3 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R4 2.87247 0.00000 -0.00001 0.00003 0.00002 2.87249 R5 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R6 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 R7 2.92248 0.00000 0.00000 -0.00001 -0.00001 2.92248 R8 3.65051 0.00000 0.00002 0.00001 0.00003 3.65054 R9 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 R10 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R11 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R12 3.58837 0.00000 0.00001 0.00001 0.00002 3.58839 R13 3.57791 0.00000 -0.00001 -0.00002 -0.00003 3.57789 R14 3.59361 0.00000 0.00001 0.00000 0.00000 3.59361 R15 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R16 2.06807 0.00000 0.00000 -0.00001 -0.00001 2.06807 R17 2.07153 0.00000 0.00000 0.00000 -0.00001 2.07152 R18 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R19 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R20 2.07020 0.00000 0.00000 0.00001 0.00001 2.07021 R21 2.66154 0.00000 0.00000 0.00000 0.00000 2.66154 R22 2.65826 0.00000 0.00000 0.00000 0.00000 2.65826 R23 2.63651 0.00000 0.00000 0.00000 0.00000 2.63652 R24 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R25 2.63891 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63630 0.00000 0.00000 0.00000 0.00001 2.63630 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.64001 0.00000 0.00000 0.00000 -0.00001 2.64000 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 R33 2.07507 0.00000 0.00000 -0.00001 -0.00001 2.07507 R34 2.06207 0.00000 0.00001 0.00000 0.00000 2.06207 A1 2.24527 -0.00001 -0.00001 -0.00006 -0.00007 2.24520 A2 2.03686 0.00000 0.00000 0.00001 0.00001 2.03687 A3 1.99996 0.00001 0.00001 0.00005 0.00006 2.00002 A4 2.28726 0.00001 -0.00001 -0.00003 -0.00004 2.28722 A5 2.01225 0.00004 0.00001 0.00001 0.00002 2.01227 A6 1.98328 -0.00001 0.00000 0.00002 0.00002 1.98330 A7 1.83242 0.00002 0.00001 -0.00003 -0.00002 1.83240 A8 1.96130 -0.00032 -0.00004 0.00003 -0.00001 1.96129 A9 2.08256 0.00035 0.00002 0.00000 0.00002 2.08258 A10 1.87065 -0.00105 -0.00004 -0.00003 -0.00006 1.87059 A11 1.71696 0.00101 0.00004 0.00003 0.00007 1.71703 A12 1.96431 -0.00003 0.00000 -0.00001 0.00000 1.96431 A13 1.94003 0.00000 -0.00002 0.00003 0.00001 1.94004 A14 1.94379 0.00000 0.00001 -0.00002 -0.00001 1.94377 A15 1.94164 0.00000 0.00000 0.00001 0.00000 1.94164 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.87178 0.00000 0.00001 -0.00001 0.00000 1.87179 A18 1.88432 0.00000 0.00001 -0.00001 -0.00001 1.88431 A19 2.01632 0.00000 -0.00004 0.00002 -0.00002 2.01630 A20 1.92116 0.00000 0.00004 0.00001 0.00005 1.92121 A21 1.82841 0.00000 0.00000 0.00001 0.00001 1.82843 A22 1.91476 0.00000 0.00001 0.00000 0.00000 1.91476 A23 1.87744 0.00000 0.00000 -0.00002 -0.00002 1.87742 A24 1.90072 0.00000 -0.00001 -0.00002 -0.00003 1.90070 A25 1.91576 0.00000 -0.00001 -0.00003 -0.00004 1.91572 A26 1.95351 0.00000 -0.00001 0.00002 0.00001 1.95352 A27 1.96578 0.00000 0.00000 -0.00003 -0.00003 1.96575 A28 1.86962 0.00000 0.00000 0.00001 0.00001 1.86963 A29 1.87595 0.00000 0.00001 0.00000 0.00002 1.87597 A30 1.87905 0.00000 0.00001 0.00002 0.00003 1.87908 A31 1.93530 0.00000 -0.00001 0.00002 0.00001 1.93531 A32 1.95031 0.00000 0.00001 0.00001 0.00001 1.95032 A33 1.93751 0.00000 0.00003 -0.00001 0.00002 1.93753 A34 1.87778 0.00000 0.00000 0.00000 0.00000 1.87777 A35 1.88816 0.00000 -0.00001 0.00000 -0.00002 1.88815 A36 1.87192 0.00000 -0.00001 -0.00002 -0.00003 1.87189 A37 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10282 A38 2.13593 0.00000 -0.00001 0.00000 0.00000 2.13593 A39 2.04422 0.00000 0.00000 0.00001 0.00001 2.04424 A40 2.12406 0.00000 0.00000 0.00000 -0.00001 2.12406 A41 2.09044 0.00000 0.00000 0.00000 -0.00001 2.09043 A42 2.06868 0.00000 0.00001 0.00001 0.00001 2.06869 A43 2.09363 0.00000 0.00000 0.00000 -0.00001 2.09362 A44 2.09388 0.00000 0.00000 0.00001 0.00001 2.09389 A45 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09567 A46 2.08698 0.00000 0.00000 0.00000 0.00001 2.08699 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09852 0.00000 0.00000 0.00000 -0.00001 2.09851 A49 2.09510 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09553 0.00000 -0.00001 -0.00001 -0.00002 2.09551 A51 2.09256 0.00000 0.00001 0.00001 0.00002 2.09258 A52 2.12238 0.00000 0.00000 -0.00001 -0.00001 2.12237 A53 2.09122 0.00000 -0.00001 -0.00001 -0.00002 2.09120 A54 2.06959 0.00000 0.00001 0.00001 0.00003 2.06961 A55 1.94907 0.00000 0.00002 0.00001 0.00003 1.94910 A56 1.92544 0.00000 0.00001 0.00002 0.00003 1.92547 A57 1.96476 -0.00001 0.00000 -0.00007 -0.00007 1.96469 A58 1.85663 0.00000 0.00000 0.00002 0.00002 1.85664 A59 1.88655 0.00000 -0.00002 0.00001 -0.00001 1.88654 A60 1.87669 0.00000 -0.00002 0.00002 0.00000 1.87669 D1 -0.07730 0.00077 0.00009 0.00007 0.00016 -0.07714 D2 3.09713 -0.00077 0.00002 -0.00002 0.00000 3.09713 D3 3.11767 0.00077 0.00002 0.00007 0.00010 3.11777 D4 0.00891 -0.00077 -0.00005 -0.00001 -0.00006 0.00885 D5 1.99177 0.00000 -0.00036 -0.00011 -0.00048 1.99129 D6 -2.23054 0.00000 -0.00034 -0.00008 -0.00041 -2.23096 D7 -0.13419 0.00000 -0.00035 -0.00008 -0.00043 -0.13462 D8 -1.20226 0.00000 -0.00030 -0.00012 -0.00042 -1.20268 D9 0.85861 0.00000 -0.00027 -0.00008 -0.00035 0.85826 D10 2.95497 0.00000 -0.00028 -0.00009 -0.00038 2.95459 D11 -2.79253 -0.00297 0.00000 0.00000 0.00000 -2.79253 D12 1.46326 -0.00157 0.00006 0.00003 0.00009 1.46335 D13 -0.89249 -0.00154 0.00007 0.00001 0.00008 -0.89241 D14 0.31666 -0.00146 0.00008 0.00008 0.00016 0.31681 D15 -1.71074 -0.00006 0.00013 0.00011 0.00025 -1.71049 D16 2.21669 -0.00003 0.00014 0.00010 0.00024 2.21693 D17 0.92580 -0.00031 0.00007 -0.00033 -0.00026 0.92554 D18 3.02126 -0.00031 0.00006 -0.00032 -0.00026 3.02100 D19 -1.15886 -0.00031 0.00007 -0.00034 -0.00027 -1.15913 D20 -1.07848 0.00046 0.00010 -0.00029 -0.00019 -1.07868 D21 1.01698 0.00046 0.00009 -0.00028 -0.00019 1.01679 D22 3.12004 0.00046 0.00010 -0.00031 -0.00021 3.11984 D23 -2.94709 -0.00015 0.00007 -0.00031 -0.00024 -2.94733 D24 -0.85163 -0.00015 0.00006 -0.00030 -0.00024 -0.85187 D25 1.25144 -0.00015 0.00007 -0.00033 -0.00026 1.25118 D26 1.60332 -0.00033 0.00040 0.00013 0.00053 1.60385 D27 -0.57689 -0.00033 0.00039 0.00011 0.00050 -0.57638 D28 -2.61779 -0.00033 0.00038 0.00012 0.00050 -2.61729 D29 -2.71653 0.00051 0.00045 0.00011 0.00056 -2.71597 D30 1.38645 0.00051 0.00044 0.00010 0.00053 1.38698 D31 -0.65446 0.00051 0.00042 0.00011 0.00053 -0.65393 D32 -0.75118 -0.00018 0.00043 0.00009 0.00052 -0.75066 D33 -2.93139 -0.00017 0.00042 0.00008 0.00050 -2.93089 D34 1.31089 -0.00017 0.00041 0.00009 0.00049 1.31139 D35 2.79270 0.00000 0.00028 0.00010 0.00037 2.79307 D36 -1.41690 0.00000 0.00026 0.00011 0.00037 -1.41653 D37 0.70328 0.00000 0.00027 0.00013 0.00040 0.70368 D38 -1.30697 0.00000 0.00031 0.00012 0.00043 -1.30655 D39 0.76661 0.00000 0.00029 0.00013 0.00042 0.76704 D40 2.88679 0.00000 0.00030 0.00015 0.00045 2.88724 D41 0.75809 0.00000 0.00030 0.00009 0.00039 0.75848 D42 2.83168 0.00000 0.00028 0.00010 0.00038 2.83206 D43 -1.33133 0.00000 0.00029 0.00012 0.00041 -1.33092 D44 -3.08085 0.00000 -0.00012 0.00023 0.00012 -3.08073 D45 -0.98600 0.00000 -0.00012 0.00025 0.00013 -0.98587 D46 1.10291 0.00000 -0.00011 0.00022 0.00011 1.10303 D47 0.96503 0.00000 -0.00010 0.00020 0.00011 0.96513 D48 3.05987 0.00000 -0.00010 0.00022 0.00012 3.05999 D49 -1.13440 0.00000 -0.00009 0.00019 0.00010 -1.13429 D50 -1.08555 0.00000 -0.00009 0.00024 0.00014 -1.08541 D51 1.00929 0.00000 -0.00010 0.00026 0.00016 1.00945 D52 3.09821 0.00000 -0.00009 0.00023 0.00014 3.09835 D53 1.25015 0.00000 0.00004 0.00007 0.00011 1.25027 D54 -1.86927 0.00000 0.00004 0.00005 0.00009 -1.86918 D55 -2.87883 0.00000 -0.00001 0.00009 0.00008 -2.87875 D56 0.28493 0.00000 -0.00001 0.00007 0.00006 0.28499 D57 -0.80474 0.00000 -0.00001 0.00007 0.00006 -0.80468 D58 2.35902 0.00000 0.00000 0.00004 0.00004 2.35905 D59 -3.12008 0.00000 0.00000 -0.00002 -0.00003 -3.12010 D60 0.02561 0.00000 -0.00001 -0.00002 -0.00002 0.02558 D61 0.00048 0.00000 -0.00001 0.00000 0.00000 0.00048 D62 -3.13702 0.00000 -0.00001 0.00001 0.00000 -3.13702 D63 3.11753 0.00000 -0.00001 0.00003 0.00002 3.11755 D64 -0.02528 0.00000 -0.00001 0.00003 0.00002 -0.02526 D65 -0.00260 0.00000 0.00000 0.00001 0.00000 -0.00260 D66 3.13778 0.00000 -0.00001 0.00001 0.00000 3.13778 D67 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D68 -3.13814 0.00000 0.00000 0.00001 0.00001 -3.13814 D69 3.13887 0.00000 0.00001 0.00000 0.00001 3.13888 D70 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D71 -0.00104 0.00000 0.00001 -0.00002 -0.00001 -0.00105 D72 -3.14154 0.00000 -0.00001 0.00001 0.00000 -3.14154 D73 3.13842 0.00000 0.00002 -0.00002 -0.00001 3.13841 D74 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D75 -0.00104 0.00000 -0.00002 0.00002 0.00000 -0.00103 D76 -3.14089 0.00000 -0.00001 0.00001 0.00000 -3.14090 D77 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D78 -0.00040 0.00000 0.00001 -0.00002 -0.00001 -0.00041 D79 0.00292 0.00000 0.00002 -0.00002 0.00000 0.00292 D80 -3.13747 0.00000 0.00002 -0.00002 0.00000 -3.13747 D81 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D82 0.00239 0.00000 0.00001 0.00000 0.00001 0.00240 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002563 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-5.939774D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452828 0.500127 -0.192380 2 6 0 1.677142 0.565359 0.348534 3 6 0 2.148110 0.364401 1.779750 4 1 0 3.129688 0.860953 1.828922 5 6 0 2.373103 -1.126995 2.121513 6 1 0 3.038220 -1.604568 1.391333 7 1 0 2.827096 -1.245784 3.113016 8 1 0 1.428878 -1.683143 2.113315 9 14 0 1.273480 1.327745 3.207605 10 6 0 -0.176717 0.424125 4.035978 11 1 0 -0.370508 0.860833 5.023158 12 1 0 -1.100293 0.515934 3.456122 13 1 0 0.019893 -0.644455 4.181381 14 6 0 0.700731 3.024009 2.591678 15 1 0 0.257360 3.606841 3.407619 16 1 0 1.532001 3.608766 2.180524 17 1 0 -0.048036 2.921653 1.798577 18 6 0 2.623582 1.573991 4.523995 19 6 0 3.678622 2.480818 4.304418 20 6 0 4.695981 2.662754 5.241657 21 6 0 4.684930 1.934363 6.433039 22 6 0 3.652123 1.028783 6.676887 23 6 0 2.636599 0.855510 5.733291 24 1 0 1.840990 0.146167 5.949480 25 1 0 3.635319 0.457937 7.602186 26 1 0 5.475702 2.073163 7.165971 27 1 0 5.495460 3.372903 5.044587 28 1 0 3.708816 3.062683 3.384639 29 6 0 -0.842605 0.111584 0.462198 30 1 0 -1.543100 0.957721 0.510318 31 1 0 -1.343987 -0.672721 -0.120259 32 1 0 -0.702208 -0.270083 1.474789 33 1 0 0.376699 0.710982 -1.260008 34 1 0 2.478687 0.834287 -0.342372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340070 0.000000 3 C 2.604169 1.520057 0.000000 4 H 3.373638 2.094949 1.101125 0.000000 5 C 3.418929 2.547915 1.546507 2.147083 0.000000 6 H 3.690818 2.765600 2.195450 2.505723 1.097096 7 H 4.428431 3.499285 2.198026 2.485719 1.096951 8 H 3.321983 2.869119 2.195677 3.073444 1.095869 9 Si 3.594206 2.986379 1.931782 2.358849 2.900778 10 C 4.275642 4.129647 3.240209 3.999279 3.545805 11 H 5.292430 5.111974 4.136372 4.738619 4.460762 12 H 3.965350 4.168176 3.658594 4.545279 4.067539 13 H 4.541727 4.347510 3.363768 4.179850 3.164412 14 C 3.765954 3.468434 3.134908 3.340724 4.499857 15 H 4.759188 4.541409 4.091249 4.275799 5.342251 16 H 4.056959 3.555219 3.326577 3.197922 4.810235 17 H 3.174675 3.260519 3.370897 3.787523 4.728398 18 C 5.301843 4.398586 3.036456 2.833370 3.623532 19 C 5.877930 4.829484 3.632580 3.008882 4.414269 20 C 7.225652 6.120057 4.874308 4.164915 5.430770 21 C 7.991488 6.924027 5.527507 4.976834 5.771110 22 C 7.596169 6.645552 5.165793 4.878921 5.199491 23 C 6.325245 5.477257 4.013763 3.935386 4.128522 24 H 6.306721 5.619000 4.186717 4.376147 4.069081 25 H 8.419340 7.514085 6.010101 5.809360 5.843200 26 H 9.047045 7.948583 6.557752 5.954605 6.731544 27 H 7.817083 6.671939 5.560126 4.716701 6.208265 28 H 5.473866 4.425185 3.506024 2.757401 4.575262 29 C 1.502526 2.562802 3.277840 4.267153 3.824680 30 H 2.164926 3.248089 3.948230 4.856236 4.720025 31 H 2.146933 3.298459 4.108576 5.115196 4.364477 32 H 2.169513 2.761833 2.935964 4.010995 3.257313 33 H 1.090910 2.073587 3.535270 4.140401 4.335719 34 H 2.058705 1.091856 2.198517 2.266943 3.150952 6 7 8 9 10 6 H 0.000000 7 H 1.771297 0.000000 8 H 1.765620 1.773612 0.000000 9 Si 3.874482 3.007611 3.207346 0.000000 10 C 4.630936 3.558560 3.273400 1.898895 0.000000 11 H 5.557677 4.279152 4.263425 2.493378 1.096719 12 H 5.087944 4.318074 3.610509 2.521031 1.094374 13 H 4.220958 3.063232 2.709430 2.531658 1.096203 14 C 5.322444 4.798370 4.787099 1.893336 3.100858 15 H 6.241585 5.498937 5.570603 2.503355 3.273063 16 H 5.483646 5.110134 5.293340 2.514912 4.062557 17 H 5.493405 5.230838 4.846079 2.504457 3.355618 18 C 4.482046 3.159654 4.224645 1.901656 3.066273 19 C 5.058316 4.004010 5.215444 2.883970 4.377863 20 C 5.981907 4.827060 6.272743 4.199182 5.496209 21 C 6.376087 4.958571 6.507552 4.733856 5.626929 22 C 5.937045 4.307610 5.755307 4.217017 4.690419 23 C 5.006584 3.364159 4.583402 2.908640 3.313867 24 H 5.027439 3.309903 4.269939 3.039091 2.794619 25 H 6.571542 4.869141 6.291289 5.064306 5.220212 26 H 7.267288 5.870005 7.484381 5.820908 6.668285 27 H 6.645263 5.673042 7.119905 5.038084 6.471953 28 H 5.119200 4.406143 5.416387 2.995365 4.741687 29 C 4.343878 4.726097 3.332697 3.673435 3.648697 30 H 5.322594 5.543293 4.286772 3.917321 3.818640 31 H 4.728318 5.308522 3.701160 4.682700 4.454200 32 H 3.972231 4.011455 2.635523 3.075557 2.705135 33 H 4.413057 5.381145 4.268280 4.598280 5.332544 34 H 3.044146 4.048184 3.670143 3.781318 5.137057 11 12 13 14 15 11 H 0.000000 12 H 1.762709 0.000000 13 H 1.768302 1.768423 0.000000 14 C 3.426219 3.206462 4.055654 0.000000 15 H 3.247267 3.376283 4.327658 1.096372 0.000000 16 H 4.387623 4.256963 4.937589 1.096356 1.769315 17 H 3.840428 3.105187 4.289463 1.095508 1.775321 18 C 3.118065 4.015854 3.437744 3.087678 3.313274 19 C 4.419999 5.236259 4.813395 3.477983 3.711767 20 C 5.381819 6.433799 5.824742 4.807797 4.894523 21 C 5.357022 6.659037 5.786435 5.640675 5.617270 22 C 4.352538 5.763836 4.713849 5.420385 5.372050 23 C 3.089824 4.389211 3.391972 4.280152 4.317332 24 H 2.501908 3.873591 2.658506 4.566947 4.576594 25 H 4.781251 6.294382 5.097890 6.348364 6.238638 26 H 6.343466 7.709193 6.786684 6.680464 6.611238 27 H 6.381264 7.361349 6.845884 5.397028 5.492912 28 H 4.916682 5.442295 5.290163 3.111086 3.494164 29 C 4.646138 3.032076 3.892020 3.924129 4.701303 30 H 4.663699 3.011481 4.299607 3.692748 4.319010 31 H 5.454740 3.776611 4.512768 5.020089 5.772772 32 H 3.738972 2.168403 2.826168 3.750563 4.437020 33 H 6.329213 4.945850 5.619007 4.504506 5.494268 34 H 6.075156 5.228672 5.356930 4.069971 5.165635 16 17 18 19 20 16 H 0.000000 17 H 1.764801 0.000000 18 C 3.289941 4.047423 0.000000 19 C 3.223534 4.512377 1.408424 0.000000 20 C 4.502915 5.867497 2.448526 1.395184 0.000000 21 C 5.552339 6.697308 2.832573 2.417084 1.396448 22 C 5.600759 6.408747 2.447467 2.781676 2.412341 23 C 4.628467 5.192127 1.406692 2.401898 2.783683 24 H 5.127387 5.338702 2.164057 3.396133 3.871072 25 H 6.614083 7.301978 3.427018 3.869005 3.399753 26 H 6.539536 7.748582 3.919668 3.403552 2.158371 27 H 4.895661 6.439763 3.428525 2.155126 1.087343 28 H 2.546885 4.080369 2.166118 1.088793 2.140783 29 C 4.563078 3.211501 5.536360 6.388851 7.747750 30 H 4.390202 2.784216 5.818130 6.631847 8.013666 31 H 5.647658 4.275623 6.508334 7.399269 8.738235 32 H 4.531580 3.274135 4.874335 5.896264 7.206336 33 H 4.644258 3.797684 6.264818 6.708043 8.045946 34 H 3.867681 3.914727 4.924397 5.073811 6.280212 21 22 23 24 25 21 C 0.000000 22 C 1.395072 0.000000 23 C 2.418518 1.397027 0.000000 24 H 3.394034 2.142039 1.087612 0.000000 25 H 2.156020 1.087348 2.155986 2.459320 0.000000 26 H 1.087095 2.157631 3.405254 4.290022 2.487217 27 H 2.157349 3.399587 3.871003 4.958407 4.300984 28 H 3.393913 3.870253 3.396679 4.309669 4.957601 29 C 8.338291 7.724389 6.359458 6.108449 8.435117 30 H 8.649902 8.063620 6.690275 6.457180 8.795477 31 H 9.278493 8.605663 7.241865 6.903361 9.257864 32 H 7.646246 6.907176 5.527154 5.163718 7.542490 33 H 8.901712 8.592072 7.350800 7.378338 9.445693 34 H 7.209984 7.119324 6.077752 6.361413 8.037129 26 27 28 29 30 26 H 0.000000 27 H 2.487968 0.000000 28 H 4.289464 2.458406 0.000000 29 C 9.418564 8.473816 6.161581 0.000000 30 H 9.736812 8.714013 6.346275 1.099525 0.000000 31 H 10.350709 9.477381 7.195024 1.098078 1.759436 32 H 8.720489 8.026574 5.849102 1.091202 1.773360 33 H 9.942458 8.546078 6.181120 2.193621 2.623083 34 H 8.178760 6.675689 4.513267 3.492938 4.113039 31 32 33 34 31 H 0.000000 32 H 1.765836 0.000000 33 H 2.484839 3.099297 0.000000 34 H 4.115003 3.826200 2.296870 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1922563 0.3320266 0.3276158 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5453731211 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000074 -0.000093 -0.000004 Rot= 1.000000 -0.000002 -0.000001 -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) = -796.931830352 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531767 -0.003894315 -0.000722162 2 6 -0.000508446 0.005537545 0.000947761 3 6 -0.001701154 0.001592993 0.000786787 4 1 0.001695095 -0.003246028 -0.001008271 5 6 -0.000000661 -0.000000441 0.000002414 6 1 0.000000995 -0.000003104 0.000005842 7 1 -0.000002510 -0.000000746 0.000004904 8 1 -0.000000226 -0.000000561 0.000001494 9 14 0.000000380 0.000001375 -0.000001795 10 6 -0.000004727 0.000001922 -0.000003330 11 1 -0.000004266 0.000004355 -0.000004949 12 1 -0.000001180 0.000003823 -0.000006934 13 1 -0.000003420 0.000003400 -0.000002265 14 6 0.000004923 -0.000001330 -0.000004216 15 1 0.000001842 0.000002403 -0.000006325 16 1 0.000004636 0.000000065 -0.000003341 17 1 0.000005160 0.000001497 -0.000006060 18 6 -0.000002055 0.000002153 0.000000499 19 6 -0.000001095 -0.000000969 0.000002946 20 6 -0.000002725 -0.000001426 0.000005141 21 6 -0.000006443 0.000001080 0.000005543 22 6 -0.000009054 0.000000429 0.000003827 23 6 -0.000006085 0.000001208 0.000003195 24 1 -0.000007514 0.000002997 0.000001009 25 1 -0.000010615 0.000002601 0.000005018 26 1 -0.000008128 -0.000000282 0.000007451 27 1 -0.000001715 -0.000002341 0.000006166 28 1 0.000001658 -0.000002083 0.000002421 29 6 0.000001811 0.000000654 -0.000006435 30 1 0.000006884 0.000000627 -0.000007155 31 1 0.000005902 0.000000224 -0.000004826 32 1 0.000002553 0.000000399 -0.000003605 33 1 0.000010008 -0.000002967 -0.000002878 34 1 0.000008404 -0.000005157 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.005537545 RMS 0.000818116 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 0.002968932 RMS 0.000358716 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -5.48D-09 DEPred=-5.94D-09 R= 9.22D-01 Trust test= 9.22D-01 RLast= 2.42D-03 DXMaxT set to 8.29D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00047 0.00103 0.00146 0.00181 0.00222 Eigenvalues --- 0.00256 0.00976 0.01293 0.01949 0.02014 Eigenvalues --- 0.02095 0.02139 0.02166 0.02262 0.02364 Eigenvalues --- 0.02379 0.02495 0.02640 0.02777 0.03034 Eigenvalues --- 0.03354 0.03547 0.03840 0.04331 0.04558 Eigenvalues --- 0.05038 0.05087 0.05311 0.05414 0.05477 Eigenvalues --- 0.06756 0.07133 0.08099 0.09051 0.11564 Eigenvalues --- 0.12069 0.12678 0.12844 0.13168 0.13703 Eigenvalues --- 0.14100 0.14699 0.14752 0.14981 0.15232 Eigenvalues --- 0.15587 0.15836 0.15913 0.15991 0.16039 Eigenvalues --- 0.16097 0.16378 0.16487 0.16571 0.17030 Eigenvalues --- 0.17627 0.18652 0.18900 0.19725 0.20004 Eigenvalues --- 0.20270 0.21982 0.21994 0.23173 0.28013 Eigenvalues --- 0.28745 0.32622 0.33410 0.33715 0.33819 Eigenvalues --- 0.33897 0.33946 0.34047 0.34068 0.34099 Eigenvalues --- 0.34224 0.34299 0.34391 0.34526 0.34627 Eigenvalues --- 0.34731 0.34963 0.35111 0.35129 0.35141 Eigenvalues --- 0.35159 0.35227 0.36577 0.39733 0.41463 Eigenvalues --- 0.41646 0.45482 0.45723 0.46650 0.59731 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.15679478D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94665 0.12240 -0.10939 0.04663 -0.00629 Iteration 1 RMS(Cart)= 0.00015232 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53237 0.00000 0.00000 0.00000 0.00000 2.53237 R2 2.83936 0.00000 0.00000 0.00000 0.00001 2.83937 R3 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R4 2.87249 0.00000 0.00000 0.00000 0.00000 2.87249 R5 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R6 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 R7 2.92248 0.00000 0.00000 -0.00001 -0.00001 2.92247 R8 3.65054 0.00000 0.00001 -0.00001 0.00000 3.65054 R9 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 R10 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R11 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R12 3.58839 0.00000 0.00000 0.00000 0.00000 3.58839 R13 3.57789 0.00000 0.00000 0.00000 0.00000 3.57788 R14 3.59361 0.00000 0.00000 0.00000 0.00000 3.59361 R15 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R16 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 R17 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R18 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R19 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R20 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 R21 2.66154 0.00000 0.00000 0.00000 0.00000 2.66153 R22 2.65826 0.00000 0.00000 0.00000 0.00000 2.65827 R23 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R24 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63630 0.00000 0.00000 0.00000 0.00000 2.63631 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.64000 0.00000 0.00000 0.00000 0.00000 2.64000 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 R33 2.07507 0.00000 0.00000 0.00000 0.00000 2.07506 R34 2.06207 0.00000 0.00000 0.00000 0.00000 2.06208 A1 2.24520 0.00000 0.00000 0.00001 0.00000 2.24521 A2 2.03687 0.00000 0.00000 0.00000 -0.00001 2.03686 A3 2.00002 0.00000 0.00000 0.00000 0.00000 2.00003 A4 2.28722 0.00001 0.00001 0.00000 0.00001 2.28723 A5 2.01227 0.00004 0.00000 0.00000 0.00000 2.01227 A6 1.98330 -0.00001 0.00000 0.00000 -0.00001 1.98330 A7 1.83240 0.00002 0.00000 0.00001 0.00001 1.83240 A8 1.96129 -0.00032 0.00001 0.00000 0.00001 1.96129 A9 2.08258 0.00035 -0.00002 -0.00001 -0.00002 2.08255 A10 1.87059 -0.00105 -0.00001 0.00000 0.00000 1.87059 A11 1.71703 0.00101 -0.00001 0.00000 -0.00001 1.71703 A12 1.96431 -0.00003 0.00002 0.00000 0.00002 1.96433 A13 1.94004 0.00000 0.00000 0.00000 0.00000 1.94004 A14 1.94377 0.00000 -0.00001 0.00000 0.00000 1.94377 A15 1.94164 0.00000 0.00000 0.00000 0.00000 1.94165 A16 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A17 1.87179 0.00000 0.00000 0.00000 0.00000 1.87178 A18 1.88431 0.00000 0.00000 0.00000 0.00000 1.88431 A19 2.01630 0.00000 0.00001 -0.00001 0.00000 2.01630 A20 1.92121 0.00000 -0.00001 0.00000 -0.00002 1.92119 A21 1.82843 0.00000 0.00001 0.00000 0.00001 1.82844 A22 1.91476 0.00000 0.00000 0.00000 0.00000 1.91476 A23 1.87742 0.00000 -0.00001 0.00001 0.00000 1.87742 A24 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A25 1.91572 0.00000 0.00000 0.00000 0.00000 1.91572 A26 1.95352 0.00000 -0.00001 0.00000 -0.00001 1.95351 A27 1.96575 0.00000 0.00000 -0.00001 -0.00001 1.96574 A28 1.86963 0.00000 0.00000 0.00000 0.00001 1.86964 A29 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A30 1.87908 0.00000 0.00001 0.00000 0.00001 1.87909 A31 1.93531 0.00000 0.00000 0.00000 0.00000 1.93531 A32 1.95032 0.00000 0.00001 0.00000 0.00001 1.95033 A33 1.93753 0.00000 0.00000 0.00000 0.00001 1.93753 A34 1.87777 0.00000 0.00000 0.00000 -0.00001 1.87777 A35 1.88815 0.00000 -0.00001 0.00000 -0.00001 1.88814 A36 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A37 2.10282 0.00000 0.00001 0.00000 0.00001 2.10283 A38 2.13593 0.00000 -0.00001 0.00000 -0.00001 2.13592 A39 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A40 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 A41 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A42 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A49 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A51 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A54 2.06961 0.00000 0.00000 0.00000 0.00000 2.06962 A55 1.94910 0.00000 0.00001 0.00000 0.00001 1.94911 A56 1.92547 0.00000 0.00000 0.00000 0.00000 1.92547 A57 1.96469 0.00000 0.00000 0.00000 -0.00001 1.96468 A58 1.85664 0.00000 0.00000 0.00001 0.00001 1.85665 A59 1.88654 0.00000 0.00000 0.00000 0.00000 1.88654 A60 1.87669 0.00000 -0.00001 0.00000 0.00000 1.87669 D1 -0.07714 0.00076 -0.00006 0.00002 -0.00004 -0.07718 D2 3.09713 -0.00077 -0.00004 0.00001 -0.00003 3.09710 D3 3.11777 0.00076 -0.00003 0.00001 -0.00002 3.11775 D4 0.00885 -0.00076 -0.00001 0.00000 -0.00001 0.00884 D5 1.99129 0.00000 -0.00009 -0.00007 -0.00016 1.99113 D6 -2.23096 0.00000 -0.00008 -0.00007 -0.00015 -2.23110 D7 -0.13462 0.00000 -0.00009 -0.00007 -0.00016 -0.13478 D8 -1.20268 0.00000 -0.00012 -0.00006 -0.00018 -1.20286 D9 0.85826 0.00000 -0.00011 -0.00006 -0.00017 0.85809 D10 2.95459 0.00000 -0.00012 -0.00006 -0.00018 2.95442 D11 -2.79253 -0.00297 0.00000 0.00000 0.00000 -2.79253 D12 1.46335 -0.00157 0.00000 -0.00001 -0.00001 1.46334 D13 -0.89241 -0.00154 -0.00002 0.00000 -0.00001 -0.89243 D14 0.31681 -0.00146 -0.00002 0.00001 -0.00001 0.31680 D15 -1.71049 -0.00006 -0.00002 0.00000 -0.00001 -1.71051 D16 2.21693 -0.00003 -0.00004 0.00002 -0.00002 2.21691 D17 0.92554 -0.00031 0.00001 0.00005 0.00006 0.92560 D18 3.02100 -0.00031 0.00001 0.00005 0.00006 3.02106 D19 -1.15913 -0.00031 0.00001 0.00005 0.00006 -1.15907 D20 -1.07868 0.00046 0.00001 0.00004 0.00005 -1.07863 D21 1.01679 0.00046 0.00001 0.00004 0.00005 1.01683 D22 3.11984 0.00046 0.00001 0.00004 0.00005 3.11989 D23 -2.94733 -0.00015 0.00002 0.00003 0.00005 -2.94728 D24 -0.85187 -0.00015 0.00001 0.00003 0.00005 -0.85182 D25 1.25118 -0.00015 0.00001 0.00004 0.00005 1.25123 D26 1.60385 -0.00033 -0.00013 -0.00001 -0.00014 1.60371 D27 -0.57638 -0.00033 -0.00013 0.00000 -0.00013 -0.57651 D28 -2.61729 -0.00033 -0.00013 0.00000 -0.00013 -2.61742 D29 -2.71597 0.00051 -0.00014 0.00000 -0.00014 -2.71611 D30 1.38698 0.00051 -0.00014 0.00001 -0.00013 1.38685 D31 -0.65393 0.00051 -0.00014 0.00001 -0.00013 -0.65406 D32 -0.75066 -0.00017 -0.00015 0.00001 -0.00014 -0.75080 D33 -2.93089 -0.00017 -0.00014 0.00001 -0.00013 -2.93103 D34 1.31139 -0.00017 -0.00014 0.00001 -0.00013 1.31126 D35 2.79307 0.00000 0.00003 0.00003 0.00005 2.79313 D36 -1.41653 0.00000 0.00002 0.00004 0.00006 -1.41647 D37 0.70368 0.00000 0.00002 0.00003 0.00005 0.70373 D38 -1.30655 0.00000 0.00002 0.00002 0.00003 -1.30651 D39 0.76704 0.00000 0.00001 0.00003 0.00004 0.76708 D40 2.88724 0.00000 0.00001 0.00002 0.00004 2.88728 D41 0.75848 0.00000 0.00001 0.00003 0.00004 0.75851 D42 2.83206 0.00000 0.00001 0.00004 0.00004 2.83210 D43 -1.33092 0.00000 0.00001 0.00003 0.00004 -1.33088 D44 -3.08073 0.00000 -0.00004 -0.00004 -0.00008 -3.08081 D45 -0.98587 0.00000 -0.00004 -0.00004 -0.00008 -0.98595 D46 1.10303 0.00000 -0.00003 -0.00004 -0.00007 1.10296 D47 0.96513 0.00000 -0.00004 -0.00002 -0.00007 0.96506 D48 3.05999 0.00000 -0.00004 -0.00002 -0.00007 3.05992 D49 -1.13429 0.00000 -0.00004 -0.00002 -0.00006 -1.13435 D50 -1.08541 0.00000 -0.00003 -0.00004 -0.00007 -1.08548 D51 1.00945 0.00000 -0.00003 -0.00004 -0.00007 1.00938 D52 3.09835 0.00000 -0.00003 -0.00004 -0.00007 3.09829 D53 1.25027 0.00000 -0.00002 -0.00001 -0.00003 1.25024 D54 -1.86918 0.00000 -0.00003 0.00001 -0.00002 -1.86921 D55 -2.87875 0.00000 -0.00001 -0.00001 -0.00002 -2.87877 D56 0.28499 0.00000 -0.00001 0.00000 -0.00001 0.28497 D57 -0.80468 0.00000 -0.00001 0.00000 -0.00002 -0.80470 D58 2.35905 0.00000 -0.00002 0.00001 -0.00001 2.35904 D59 -3.12010 0.00000 0.00000 0.00001 0.00000 -3.12010 D60 0.02558 0.00000 0.00000 0.00000 0.00000 0.02559 D61 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D62 -3.13702 0.00000 0.00001 -0.00001 0.00000 -3.13702 D63 3.11755 0.00000 0.00000 -0.00001 0.00000 3.11754 D64 -0.02526 0.00000 0.00000 -0.00001 -0.00001 -0.02526 D65 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D66 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D67 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D68 -3.13814 0.00000 0.00000 0.00000 0.00000 -3.13814 D69 3.13888 0.00000 -0.00001 0.00000 0.00000 3.13888 D70 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D71 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D72 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D73 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D74 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D75 -0.00103 0.00000 0.00000 -0.00001 -0.00001 -0.00104 D76 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D77 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D78 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00040 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D81 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D82 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.228283D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5201 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9318 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(5,7) 1.097 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8989 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8933 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9017 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -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) 1.0955 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -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) 1.397 -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) 1.0995 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0981 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.6407 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.7039 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.593 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.048 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.2944 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.6349 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.9886 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.3735 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 119.3229 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 107.1768 -DE/DX = -0.001 ! ! A11 A(4,3,9) 98.3787 -DE/DX = 0.001 ! ! A12 A(5,3,9) 112.5468 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.1563 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.37 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2479 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6698 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2454 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.963 -DE/DX = 0.0 ! ! A19 A(3,9,10) 115.5253 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.0772 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.7612 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.7077 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.5683 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9019 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.7628 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.9286 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6291 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.1217 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.4852 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6633 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8853 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7453 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0121 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5885 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1828 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2514 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4828 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3796 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1261 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6995 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.7728 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5273 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9557 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9711 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0731 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5755 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1887 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2357 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0401 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0641 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8957 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6028 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8169 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5802 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.6752 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.3213 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5684 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3779 -DE/DX = 0.0 ! ! A59 A(30,29,32) 108.0906 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5264 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.4196 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 177.4527 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) 178.635 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) 0.5073 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 114.0926 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -127.8243 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -7.7132 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -68.9084 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 49.1747 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 169.2858 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -160.0002 -DE/DX = -0.003 ! ! D12 D(1,2,3,5) 83.8437 -DE/DX = -0.0016 ! ! D13 D(1,2,3,9) -51.1314 -DE/DX = -0.0015 ! ! D14 D(34,2,3,4) 18.1521 -DE/DX = -0.0015 ! ! D15 D(34,2,3,5) -98.0041 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 127.0208 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.0294 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 173.0906 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -66.4135 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -61.8036 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 58.2576 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) 178.7535 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -168.8696 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -48.8084 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 71.6875 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 91.8939 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -33.0244 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -149.9597 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -155.6135 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 79.4682 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -37.4671 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -43.0095 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) -167.9277 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 75.1369 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 160.0313 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -81.1612 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 40.3178 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -74.8595 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 43.948 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 165.4269 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 43.4576 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 162.2651 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -76.256 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.513 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.4864 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.1988 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 55.2979 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.3245 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -64.9902 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.1894 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.8372 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.5225 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.6349 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.0962 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -164.9404 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 16.3285 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.105 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 135.1638 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.7687 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.4659 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0273 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7381 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.6223 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.4472 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1491 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7814 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.076 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.802 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8443 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0337 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0601 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.997 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8178 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.1191 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) -0.0591 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9603 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.8778 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0234 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.1675 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7638 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) -179.9311 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01261937 RMS(Int)= 0.00514136 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.00514117 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00514117 Iteration 1 RMS(Cart)= 0.00771499 RMS(Int)= 0.00314058 Iteration 2 RMS(Cart)= 0.00471591 RMS(Int)= 0.00349396 Iteration 3 RMS(Cart)= 0.00288223 RMS(Int)= 0.00399340 Iteration 4 RMS(Cart)= 0.00176135 RMS(Int)= 0.00436954 Iteration 5 RMS(Cart)= 0.00107630 RMS(Int)= 0.00461912 Iteration 6 RMS(Cart)= 0.00065766 RMS(Int)= 0.00477774 Iteration 7 RMS(Cart)= 0.00040185 RMS(Int)= 0.00487672 Iteration 8 RMS(Cart)= 0.00024553 RMS(Int)= 0.00493790 Iteration 9 RMS(Cart)= 0.00015002 RMS(Int)= 0.00497555 Iteration 10 RMS(Cart)= 0.00009166 RMS(Int)= 0.00499864 Iteration 11 RMS(Cart)= 0.00005601 RMS(Int)= 0.00501278 Iteration 12 RMS(Cart)= 0.00003422 RMS(Int)= 0.00502144 Iteration 13 RMS(Cart)= 0.00002091 RMS(Int)= 0.00502673 Iteration 14 RMS(Cart)= 0.00001277 RMS(Int)= 0.00502997 Iteration 15 RMS(Cart)= 0.00000781 RMS(Int)= 0.00503194 Iteration 16 RMS(Cart)= 0.00000477 RMS(Int)= 0.00503315 Iteration 17 RMS(Cart)= 0.00000291 RMS(Int)= 0.00503389 Iteration 18 RMS(Cart)= 0.00000178 RMS(Int)= 0.00503434 Iteration 19 RMS(Cart)= 0.00000109 RMS(Int)= 0.00503462 Iteration 20 RMS(Cart)= 0.00000066 RMS(Int)= 0.00503479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457198 0.527277 -0.179939 2 6 0 1.687521 0.543548 0.351155 3 6 0 2.159650 0.335428 1.780965 4 1 0 3.121443 0.868140 1.842786 5 6 0 2.387985 -1.154080 2.128676 6 1 0 3.061522 -1.630727 1.405637 7 1 0 2.833757 -1.268303 3.124443 8 1 0 1.446245 -1.714290 2.113682 9 14 0 1.275704 1.302787 3.200348 10 6 0 -0.170548 0.395528 4.031640 11 1 0 -0.369361 0.837685 5.015392 12 1 0 -1.093375 0.477470 3.449112 13 1 0 0.032580 -0.670757 4.184750 14 6 0 0.693516 2.991147 2.571666 15 1 0 0.244541 3.576617 3.382643 16 1 0 1.521961 3.578452 2.158445 17 1 0 -0.052759 2.878638 1.777586 18 6 0 2.621262 1.566579 4.518003 19 6 0 3.670997 2.478615 4.294599 20 6 0 4.685074 2.673389 5.232824 21 6 0 4.675987 1.953031 6.429100 22 6 0 3.648424 1.042543 6.676814 23 6 0 2.636143 0.856401 5.732178 24 1 0 1.844582 0.143474 5.951424 25 1 0 3.633184 0.477884 7.605932 26 1 0 5.464213 2.101837 7.162817 27 1 0 5.480456 3.387275 5.032700 28 1 0 3.699548 3.054416 3.370957 29 6 0 -0.845749 0.177096 0.481454 30 1 0 -1.515651 1.046760 0.544890 31 1 0 -1.379233 -0.582571 -0.105252 32 1 0 -0.710519 -0.220659 1.488557 33 1 0 0.379765 0.752520 -1.244539 34 1 0 2.488524 0.813495 -0.339984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340157 0.000000 3 C 2.603899 1.520058 0.000000 4 H 3.362410 2.094386 1.101204 0.000000 5 C 3.447406 2.555812 1.546504 2.170039 0.000000 6 H 3.735444 2.779800 2.195452 2.537524 1.097101 7 H 4.448716 3.505394 2.198023 2.507947 1.096955 8 H 3.356118 2.874464 2.195675 3.090083 1.095871 9 Si 3.563384 2.977236 1.931785 2.332090 2.902042 10 C 4.260143 4.125566 3.240212 3.981413 3.545229 11 H 5.269821 5.106112 4.136385 4.717210 4.461301 12 H 3.946741 4.163542 3.658560 4.527427 4.065141 13 H 4.545998 4.348542 3.363781 4.170621 3.163696 14 C 3.701057 3.451007 3.134900 3.306546 4.500041 15 H 4.694218 4.524557 4.091250 4.240704 5.342872 16 H 3.988913 3.536149 3.326612 3.162874 4.811211 17 H 3.101750 3.242826 3.370858 3.757913 4.726871 18 C 5.275792 4.391023 3.036478 2.809766 3.628400 19 C 5.844460 4.819690 3.632600 2.984465 4.419708 20 C 7.195744 6.111648 4.874337 4.146833 5.437083 21 C 7.969338 6.918019 5.527545 4.962648 5.777779 22 C 7.580533 6.641392 5.165830 4.865794 5.205710 23 C 6.309457 5.472949 4.013795 3.919570 4.133866 24 H 6.298075 5.616737 4.186746 4.363075 4.073369 25 H 8.408871 7.511438 6.010145 5.798968 5.849287 26 H 9.025824 7.942947 6.557795 5.942501 6.738453 27 H 7.783593 6.662583 5.560154 4.699632 6.214551 28 H 5.432138 4.412699 3.506031 2.729343 4.579836 29 C 1.502577 2.562952 3.278143 4.250809 3.865541 30 H 2.165034 3.248241 3.942298 4.818618 4.752942 31 H 2.147049 3.298701 4.113906 5.114244 4.416898 32 H 2.169527 2.761936 2.938130 3.999362 3.298750 33 H 1.090919 2.073676 3.534916 4.130586 4.364247 34 H 2.057625 1.091856 2.198892 2.273336 3.158440 6 7 8 9 10 6 H 0.000000 7 H 1.771305 0.000000 8 H 1.765625 1.773621 0.000000 9 Si 3.875002 3.007290 3.211336 0.000000 10 C 4.631186 3.552068 3.277791 1.898897 0.000000 11 H 5.558268 4.274440 4.269534 2.493380 1.096721 12 H 5.087579 4.309930 3.610659 2.521025 1.094378 13 H 4.221315 3.054162 2.716014 2.531656 1.096207 14 C 5.322480 4.798865 4.787221 1.893341 3.100865 15 H 6.241825 5.499451 5.572078 2.503365 3.273045 16 H 5.483842 5.113218 5.293473 2.514926 4.062567 17 H 5.492856 5.229064 4.843031 2.504470 3.355662 18 C 4.483683 3.166026 4.233855 1.901664 3.066287 19 C 5.060065 4.013680 5.223636 2.883987 4.377884 20 C 5.984037 4.838345 6.282578 4.199203 5.496231 21 C 6.378479 4.969060 6.519456 4.733876 5.626947 22 C 5.939371 4.315441 5.768179 4.217030 4.690429 23 C 5.008564 3.369526 4.595414 2.908646 3.313872 24 H 5.029206 3.311103 4.282315 3.039086 2.794611 25 H 6.573940 4.875654 6.305009 5.064321 5.220223 26 H 7.269806 5.880953 7.496710 5.820932 6.668305 27 H 6.647343 5.685145 7.128920 5.038109 6.471980 28 H 5.120559 4.415457 5.422053 2.995384 4.741711 29 C 4.403307 4.755348 3.390390 3.627690 3.620419 30 H 5.372182 5.561561 4.342503 3.861175 3.793525 31 H 4.806426 5.352610 3.766667 4.640071 4.419442 32 H 4.027836 4.041729 2.696914 3.032524 2.671802 33 H 4.460395 5.403129 4.301183 4.567551 5.316799 34 H 3.057735 4.056515 3.673760 3.774160 5.133853 11 12 13 14 15 11 H 0.000000 12 H 1.762720 0.000000 13 H 1.768310 1.768436 0.000000 14 C 3.426208 3.206472 4.055665 0.000000 15 H 3.247229 3.376263 4.327643 1.096375 0.000000 16 H 4.387602 4.256981 4.937606 1.096357 1.769312 17 H 3.840457 3.105235 4.289514 1.095513 1.775322 18 C 3.118094 4.015871 3.437733 3.087689 3.313322 19 C 4.420032 5.236284 4.813387 3.478013 3.711856 20 C 5.381858 6.433829 5.824729 4.807834 4.894622 21 C 5.357061 6.659065 5.786415 5.640705 5.617352 22 C 4.352572 5.763855 4.713821 5.420403 5.372105 23 C 3.089852 4.389224 3.391944 4.280161 4.317366 24 H 2.501925 3.873591 2.658469 4.566941 4.576597 25 H 4.781289 6.294403 5.097864 6.348383 6.238687 26 H 6.343509 7.709224 6.786664 6.680500 6.611329 27 H 6.381307 7.361384 6.845875 5.397073 5.493027 28 H 4.916714 5.442321 5.290163 3.111124 3.494267 29 C 4.606509 2.993082 3.899323 3.828473 4.600259 30 H 4.619858 2.989468 4.312247 3.573358 4.189427 31 H 5.409063 3.720068 4.517201 4.922767 5.665765 32 H 3.697979 2.116067 2.832709 3.668806 4.349599 33 H 6.305171 4.927084 5.623472 4.435461 5.422603 34 H 6.070267 5.224955 5.357974 4.054864 5.150559 16 17 18 19 20 16 H 0.000000 17 H 1.764805 0.000000 18 C 3.289926 4.047440 0.000000 19 C 3.223531 4.512397 1.408425 0.000000 20 C 4.502914 5.867526 2.448533 1.395190 0.000000 21 C 5.552330 6.697340 2.832583 2.417093 1.396450 22 C 5.600744 6.408778 2.447476 2.781683 2.412345 23 C 4.628448 5.192151 1.406697 2.401902 2.783688 24 H 5.127362 5.338721 2.164060 3.396136 3.871078 25 H 6.614068 7.302014 3.427032 3.869015 3.399757 26 H 6.539532 7.748620 3.919683 3.403566 2.158379 27 H 4.895669 6.439794 3.428533 2.155134 1.087344 28 H 2.546897 4.080384 2.166119 1.088796 2.140792 29 C 4.470747 3.099536 5.499506 6.343348 7.706945 30 H 4.270845 2.648654 5.759331 6.558342 7.941766 31 H 5.554760 4.157472 6.480532 7.364399 8.710462 32 H 4.457125 3.181482 4.844846 5.861539 7.176871 33 H 4.568458 3.720308 6.236497 6.670357 8.011345 34 H 3.849854 3.899620 4.917803 5.064605 6.272179 21 22 23 24 25 21 C 0.000000 22 C 1.395076 0.000000 23 C 2.418525 1.397032 0.000000 24 H 3.394043 2.142046 1.087613 0.000000 25 H 2.156021 1.087351 2.155996 2.459334 0.000000 26 H 1.087099 2.157636 3.405264 4.290034 2.487216 27 H 2.157351 3.399592 3.871010 4.958415 4.300988 28 H 3.393924 3.870263 3.396684 4.309673 4.957613 29 C 8.307708 7.702537 6.336808 6.095866 8.420779 30 H 8.589624 8.016744 6.646924 6.429440 8.757422 31 H 9.262436 8.597368 7.229763 6.899525 9.258037 32 H 7.625506 6.893045 5.510765 5.155416 7.535118 33 H 8.876006 8.574151 7.333254 7.368752 9.433504 34 H 7.204445 7.115706 6.074108 6.359669 8.034952 26 27 28 29 30 26 H 0.000000 27 H 2.487974 0.000000 28 H 4.289481 2.458418 0.000000 29 C 9.389402 8.428521 6.106384 0.000000 30 H 9.676190 8.635043 6.262239 1.099595 0.000000 31 H 10.337486 9.445293 7.148826 1.098144 1.759549 32 H 8.701640 7.994143 5.806741 1.091217 1.773442 33 H 9.917454 8.506628 6.133717 2.193638 2.623211 34 H 8.173528 6.666463 4.501043 3.492440 4.107412 31 32 33 34 31 H 0.000000 32 H 1.765895 0.000000 33 H 2.484857 3.099292 0.000000 34 H 4.118694 3.827128 2.295387 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1914222 0.3334999 0.3291368 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.5739578510 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.004062 -0.012248 -0.002602 Rot= 1.000000 0.000238 0.000141 -0.000379 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) = -796.930906200 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 0.000408348 -0.004474640 -0.000912081 2 6 -0.000455999 0.007402225 0.001231411 3 6 -0.004781054 0.003987939 0.001962135 4 1 0.003695889 -0.006351488 -0.001956870 5 6 0.001740545 0.001395650 -0.000623432 6 1 0.000069754 -0.000189153 0.000030737 7 1 0.000010776 -0.000024596 -0.000064325 8 1 -0.000138329 0.000465529 -0.000097340 9 14 -0.001071883 -0.000725301 0.000495277 10 6 -0.000103131 0.000231835 0.000463313 11 1 -0.000082423 -0.000072275 0.000071524 12 1 0.000066600 0.000044004 0.000343309 13 1 0.000012990 -0.000010966 -0.000013086 14 6 0.000041270 0.000095071 -0.000054238 15 1 0.000055533 -0.000005239 0.000036534 16 1 -0.000014104 0.000050581 -0.000011625 17 1 0.000146823 0.000066663 0.000164003 18 6 -0.000024341 0.000020596 -0.000032611 19 6 0.000011052 -0.000022707 0.000045603 20 6 0.000018483 -0.000000704 0.000004544 21 6 -0.000000208 0.000010434 -0.000002907 22 6 -0.000031231 -0.000002862 -0.000012726 23 6 -0.000001393 -0.000011017 0.000022722 24 1 -0.000007748 0.000011760 -0.000004129 25 1 -0.000011261 0.000002550 0.000001345 26 1 -0.000011020 0.000002840 0.000002778 27 1 -0.000003148 -0.000003449 0.000006353 28 1 0.000009597 0.000036906 0.000010895 29 6 0.000045221 -0.000538439 -0.000289233 30 1 0.000079357 -0.000022299 -0.000043260 31 1 -0.000009995 0.000029296 0.000019059 32 1 -0.000026538 -0.000117337 -0.000515484 33 1 0.000004115 -0.000012277 -0.000015709 34 1 0.000357452 -0.001269128 -0.000262485 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402225 RMS 0.001359557 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 0.005292130 RMS 0.000776417 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 --- 0.00047 0.00103 0.00146 0.00181 0.00222 Eigenvalues --- 0.00256 0.00977 0.01293 0.01949 0.02015 Eigenvalues --- 0.02095 0.02139 0.02166 0.02262 0.02364 Eigenvalues --- 0.02379 0.02495 0.02638 0.02776 0.03034 Eigenvalues --- 0.03335 0.03543 0.03841 0.04332 0.04578 Eigenvalues --- 0.05039 0.05086 0.05309 0.05416 0.05474 Eigenvalues --- 0.06756 0.07133 0.08098 0.09054 0.11572 Eigenvalues --- 0.12076 0.12678 0.12844 0.13168 0.13703 Eigenvalues --- 0.14094 0.14697 0.14747 0.14972 0.15234 Eigenvalues --- 0.15581 0.15835 0.15912 0.15991 0.16039 Eigenvalues --- 0.16097 0.16376 0.16489 0.16559 0.17029 Eigenvalues --- 0.17628 0.18654 0.18893 0.19725 0.20004 Eigenvalues --- 0.20271 0.21982 0.21994 0.23173 0.28014 Eigenvalues --- 0.28746 0.32623 0.33412 0.33715 0.33819 Eigenvalues --- 0.33897 0.33946 0.34047 0.34068 0.34099 Eigenvalues --- 0.34224 0.34299 0.34391 0.34525 0.34628 Eigenvalues --- 0.34731 0.34962 0.35111 0.35129 0.35141 Eigenvalues --- 0.35159 0.35227 0.36577 0.39739 0.41463 Eigenvalues --- 0.41647 0.45482 0.45723 0.46650 0.59730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.42650205D-04 EMin= 4.65553527D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06105172 RMS(Int)= 0.00110110 Iteration 2 RMS(Cart)= 0.00167173 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00010828 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000673 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000712 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000736 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53253 0.00032 0.00000 -0.00078 -0.00078 2.53175 R2 2.83946 -0.00026 0.00000 -0.00086 -0.00086 2.83860 R3 2.06154 0.00001 0.00000 0.00003 0.00003 2.06157 R4 2.87249 0.00074 0.00000 0.00026 0.00026 2.87275 R5 2.06331 0.00011 0.00000 0.00067 0.00067 2.06398 R6 2.08097 0.00004 0.00000 0.00032 0.00032 2.08129 R7 2.92247 -0.00151 0.00000 0.00122 0.00122 2.92369 R8 3.65054 0.00141 0.00000 -0.00027 -0.00027 3.65027 R9 2.07322 0.00011 0.00000 0.00025 0.00025 2.07347 R10 2.07294 -0.00005 0.00000 0.00018 0.00018 2.07312 R11 2.07090 -0.00012 0.00000 0.00013 0.00013 2.07102 R12 3.58840 0.00037 0.00000 0.00170 0.00170 3.59010 R13 3.57790 0.00007 0.00000 0.00062 0.00062 3.57852 R14 3.59363 0.00001 0.00000 0.00094 0.00094 3.59457 R15 2.07250 0.00005 0.00000 -0.00024 -0.00024 2.07227 R16 2.06807 -0.00024 0.00000 0.00003 0.00003 2.06810 R17 2.07153 0.00001 0.00000 -0.00003 -0.00003 2.07150 R18 2.07185 0.00000 0.00000 0.00023 0.00023 2.07207 R19 2.07181 0.00002 0.00000 -0.00009 -0.00009 2.07173 R20 2.07022 -0.00023 0.00000 -0.00051 -0.00051 2.06971 R21 2.66154 0.00004 0.00000 0.00019 0.00019 2.66173 R22 2.65827 0.00000 0.00000 -0.00024 -0.00024 2.65803 R23 2.63653 0.00000 0.00000 -0.00020 -0.00020 2.63632 R24 2.05753 0.00001 0.00000 0.00003 0.00003 2.05756 R25 2.63891 -0.00002 0.00000 0.00015 0.00015 2.63905 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63631 0.00001 0.00000 -0.00015 -0.00015 2.63616 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.64001 -0.00002 0.00000 0.00019 0.00019 2.64020 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05480 R31 2.05529 -0.00001 0.00000 -0.00012 -0.00012 2.05517 R32 2.07793 -0.00007 0.00000 -0.00029 -0.00029 2.07765 R33 2.07519 -0.00003 0.00000 -0.00024 -0.00024 2.07495 R34 2.06210 -0.00043 0.00000 -0.00063 -0.00063 2.06148 A1 2.24525 0.00105 0.00000 0.00333 0.00333 2.24857 A2 2.03688 -0.00051 0.00000 -0.00186 -0.00186 2.03501 A3 1.99997 -0.00056 0.00000 -0.00146 -0.00146 1.99851 A4 2.28663 0.00250 0.00000 0.00965 0.00935 2.29598 A5 2.01047 -0.00095 0.00000 -0.00093 -0.00123 2.00924 A6 1.98384 -0.00139 0.00000 -0.00588 -0.00618 1.97766 A7 1.83159 -0.00015 0.00000 -0.00336 -0.00447 1.82712 A8 1.97058 -0.00147 0.00000 -0.01901 -0.01916 1.95142 A9 2.07196 0.00261 0.00000 0.03275 0.03268 2.10463 A10 1.90112 -0.00228 0.00000 -0.03133 -0.03148 1.86964 A11 1.68722 0.00195 0.00000 0.02791 0.02773 1.71494 A12 1.96564 -0.00063 0.00000 -0.00680 -0.00658 1.95906 A13 1.94004 0.00037 0.00000 0.00029 0.00029 1.94033 A14 1.94377 0.00013 0.00000 0.00121 0.00121 1.94498 A15 1.94164 -0.00077 0.00000 -0.00269 -0.00269 1.93895 A16 1.87919 -0.00014 0.00000 -0.00084 -0.00084 1.87836 A17 1.87178 0.00018 0.00000 0.00062 0.00062 1.87240 A18 1.88432 0.00025 0.00000 0.00148 0.00148 1.88580 A19 2.01630 0.00069 0.00000 -0.00234 -0.00240 2.01390 A20 1.92120 -0.00009 0.00000 0.00736 0.00735 1.92855 A21 1.82844 -0.00031 0.00000 -0.00513 -0.00513 1.82331 A22 1.91476 -0.00007 0.00000 0.00587 0.00586 1.92062 A23 1.87743 -0.00032 0.00000 -0.00245 -0.00246 1.87496 A24 1.90070 0.00006 0.00000 -0.00444 -0.00442 1.89627 A25 1.91572 0.00011 0.00000 0.00157 0.00157 1.91729 A26 1.95351 0.00026 0.00000 0.00316 0.00316 1.95667 A27 1.96574 -0.00009 0.00000 -0.00319 -0.00319 1.96255 A28 1.86964 -0.00020 0.00000 -0.00149 -0.00149 1.86815 A29 1.87597 -0.00005 0.00000 0.00030 0.00030 1.87628 A30 1.87909 -0.00004 0.00000 -0.00043 -0.00042 1.87867 A31 1.93532 -0.00009 0.00000 -0.00170 -0.00171 1.93361 A32 1.95033 0.00007 0.00000 -0.00260 -0.00260 1.94773 A33 1.93753 0.00007 0.00000 0.00549 0.00549 1.94302 A34 1.87776 -0.00002 0.00000 -0.00031 -0.00032 1.87744 A35 1.88814 0.00001 0.00000 -0.00091 -0.00091 1.88722 A36 1.87189 -0.00005 0.00000 -0.00004 -0.00004 1.87185 A37 2.10283 0.00007 0.00000 -0.00142 -0.00142 2.10141 A38 2.13592 -0.00005 0.00000 0.00169 0.00169 2.13761 A39 2.04423 -0.00002 0.00000 -0.00026 -0.00026 2.04398 A40 2.12406 0.00002 0.00000 0.00023 0.00023 2.12429 A41 2.09043 0.00002 0.00000 -0.00022 -0.00022 2.09020 A42 2.06869 -0.00004 0.00000 -0.00001 -0.00001 2.06869 A43 2.09362 -0.00001 0.00000 -0.00004 -0.00004 2.09358 A44 2.09389 0.00000 0.00000 -0.00013 -0.00013 2.09376 A45 2.09567 0.00001 0.00000 0.00017 0.00017 2.09584 A46 2.08699 0.00000 0.00000 -0.00012 -0.00012 2.08686 A47 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09767 A48 2.09851 0.00000 0.00000 0.00014 0.00014 2.09865 A49 2.09509 0.00001 0.00000 0.00007 0.00007 2.09517 A50 2.09551 -0.00001 0.00000 0.00004 0.00004 2.09554 A51 2.09258 -0.00001 0.00000 -0.00011 -0.00011 2.09247 A52 2.12237 0.00000 0.00000 0.00011 0.00011 2.12248 A53 2.09120 -0.00001 0.00000 0.00040 0.00040 2.09160 A54 2.06962 0.00000 0.00000 -0.00051 -0.00051 2.06910 A55 1.94911 -0.00004 0.00000 0.00179 0.00179 1.95090 A56 1.92550 0.00000 0.00000 -0.00107 -0.00107 1.92443 A57 1.96463 0.00000 0.00000 -0.00098 -0.00098 1.96365 A58 1.85665 0.00000 0.00000 0.00052 0.00052 1.85717 A59 1.88656 0.00013 0.00000 0.00146 0.00146 1.88802 A60 1.87668 -0.00011 0.00000 -0.00171 -0.00172 1.87496 D1 -0.09964 0.00054 0.00000 0.02086 0.02092 -0.07872 D2 3.11955 -0.00202 0.00000 -0.02775 -0.02780 3.09175 D3 3.09529 0.00089 0.00000 0.02098 0.02103 3.11632 D4 0.03130 -0.00168 0.00000 -0.02764 -0.02769 0.00361 D5 1.99113 0.00013 0.00000 -0.01186 -0.01186 1.97926 D6 -2.23108 0.00011 0.00000 -0.01078 -0.01079 -2.24187 D7 -0.13478 -0.00002 0.00000 -0.01437 -0.01437 -0.14915 D8 -1.20286 -0.00021 0.00000 -0.01199 -0.01199 -1.21485 D9 0.85811 -0.00023 0.00000 -0.01091 -0.01091 0.84720 D10 2.95441 -0.00036 0.00000 -0.01449 -0.01449 2.93992 D11 -2.70526 -0.00529 0.00000 0.00000 0.00001 -2.70526 D12 1.50966 -0.00165 0.00000 0.05013 0.05000 1.55966 D13 -0.84726 -0.00185 0.00000 0.04635 0.04637 -0.80089 D14 0.35966 -0.00275 0.00000 0.04819 0.04820 0.40786 D15 -1.70860 0.00090 0.00000 0.09832 0.09819 -1.61041 D16 2.21767 0.00069 0.00000 0.09454 0.09456 2.31222 D17 0.93486 -0.00148 0.00000 -0.01582 -0.01570 0.91916 D18 3.03032 -0.00133 0.00000 -0.01587 -0.01575 3.01458 D19 -1.14981 -0.00144 0.00000 -0.01500 -0.01488 -1.16469 D20 -1.09243 0.00103 0.00000 0.01956 0.01944 -1.07299 D21 1.00303 0.00118 0.00000 0.01951 0.01939 1.02242 D22 3.10609 0.00107 0.00000 0.02038 0.02026 3.12634 D23 -2.94278 0.00024 0.00000 0.00643 0.00643 -2.93635 D24 -0.84731 0.00039 0.00000 0.00638 0.00638 -0.84094 D25 1.25574 0.00027 0.00000 0.00725 0.00725 1.26299 D26 1.61328 -0.00044 0.00000 0.02703 0.02685 1.64013 D27 -0.56694 -0.00080 0.00000 0.01474 0.01457 -0.55237 D28 -2.60785 -0.00066 0.00000 0.01919 0.01902 -2.58883 D29 -2.73076 0.00150 0.00000 0.05172 0.05196 -2.67880 D30 1.37220 0.00113 0.00000 0.03944 0.03968 1.41188 D31 -0.66870 0.00128 0.00000 0.04388 0.04413 -0.62457 D32 -0.74570 -0.00028 0.00000 0.02844 0.02835 -0.71734 D33 -2.92592 -0.00065 0.00000 0.01615 0.01607 -2.90985 D34 1.31636 -0.00051 0.00000 0.02059 0.02053 1.33688 D35 2.79313 -0.00024 0.00000 -0.01392 -0.01392 2.77921 D36 -1.41647 -0.00026 0.00000 -0.01275 -0.01274 -1.42921 D37 0.70373 -0.00019 0.00000 -0.01330 -0.01329 0.69044 D38 -1.30651 0.00011 0.00000 -0.00088 -0.00089 -1.30740 D39 0.76708 0.00009 0.00000 0.00029 0.00028 0.76736 D40 2.88728 0.00016 0.00000 -0.00026 -0.00027 2.88701 D41 0.75852 -0.00004 0.00000 -0.00438 -0.00439 0.75413 D42 2.83210 -0.00006 0.00000 -0.00321 -0.00321 2.82889 D43 -1.33088 0.00001 0.00000 -0.00376 -0.00376 -1.33464 D44 -3.08081 0.00042 0.00000 0.00684 0.00686 -3.07395 D45 -0.98595 0.00038 0.00000 0.00354 0.00356 -0.98239 D46 1.10296 0.00041 0.00000 0.00547 0.00549 1.10845 D47 0.96507 -0.00036 0.00000 0.00003 0.00001 0.96507 D48 3.05992 -0.00040 0.00000 -0.00327 -0.00329 3.05663 D49 -1.13435 -0.00036 0.00000 -0.00134 -0.00136 -1.13571 D50 -1.08548 0.00003 0.00000 0.00222 0.00222 -1.08326 D51 1.00938 -0.00001 0.00000 -0.00108 -0.00108 1.00830 D52 3.09829 0.00002 0.00000 0.00085 0.00085 3.09914 D53 1.25024 -0.00023 0.00000 -0.01870 -0.01869 1.23155 D54 -1.86920 -0.00024 0.00000 -0.01930 -0.01929 -1.88849 D55 -2.87877 0.00024 0.00000 -0.02558 -0.02558 -2.90435 D56 0.28497 0.00024 0.00000 -0.02618 -0.02618 0.25879 D57 -0.80470 0.00001 0.00000 -0.02242 -0.02242 -0.82712 D58 2.35904 0.00001 0.00000 -0.02302 -0.02302 2.33602 D59 -3.12010 0.00001 0.00000 -0.00066 -0.00066 -3.12075 D60 0.02559 0.00001 0.00000 -0.00117 -0.00116 0.02442 D61 0.00048 0.00001 0.00000 -0.00006 -0.00006 0.00041 D62 -3.13702 0.00001 0.00000 -0.00057 -0.00057 -3.13760 D63 3.11754 0.00000 0.00000 0.00069 0.00069 3.11824 D64 -0.02526 0.00000 0.00000 0.00101 0.00101 -0.02426 D65 -0.00260 0.00000 0.00000 0.00013 0.00013 -0.00247 D66 3.13778 -0.00001 0.00000 0.00044 0.00044 3.13822 D67 0.00133 -0.00001 0.00000 -0.00019 -0.00019 0.00114 D68 -3.13814 0.00000 0.00000 -0.00026 -0.00026 -3.13840 D69 3.13888 -0.00001 0.00000 0.00032 0.00032 3.13919 D70 -0.00059 -0.00001 0.00000 0.00025 0.00025 -0.00034 D71 -0.00104 0.00000 0.00000 0.00037 0.00037 -0.00067 D72 -3.14154 0.00000 0.00000 -0.00026 -0.00026 3.14138 D73 3.13842 0.00000 0.00000 0.00044 0.00044 3.13886 D74 -0.00208 0.00000 0.00000 -0.00019 -0.00019 -0.00227 D75 -0.00104 0.00000 0.00000 -0.00031 -0.00031 -0.00135 D76 -3.14090 0.00000 0.00000 -0.00034 -0.00034 -3.14124 D77 3.13946 0.00000 0.00000 0.00032 0.00032 3.13978 D78 -0.00040 0.00000 0.00000 0.00029 0.00029 -0.00011 D79 0.00293 0.00000 0.00000 0.00006 0.00006 0.00299 D80 -3.13747 0.00000 0.00000 -0.00025 -0.00025 -3.13772 D81 -3.14039 0.00000 0.00000 0.00009 0.00009 -3.14031 D82 0.00240 0.00000 0.00000 -0.00022 -0.00022 0.00218 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.253718 0.001800 NO RMS Displacement 0.061258 0.001200 NO Predicted change in Energy=-2.848145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496179 0.532530 -0.214237 2 6 0 1.709987 0.514850 0.352573 3 6 0 2.145692 0.328121 1.796971 4 1 0 3.125660 0.826866 1.859717 5 6 0 2.370794 -1.163362 2.141175 6 1 0 3.051651 -1.637411 1.423103 7 1 0 2.806664 -1.282833 3.140805 8 1 0 1.427937 -1.721312 2.112974 9 14 0 1.257266 1.281640 3.222713 10 6 0 -0.158623 0.342132 4.072308 11 1 0 -0.348972 0.771892 5.063064 12 1 0 -1.094200 0.409347 3.508508 13 1 0 0.069200 -0.720946 4.212305 14 6 0 0.644151 2.966175 2.612454 15 1 0 0.200082 3.539867 3.434635 16 1 0 1.461194 3.565623 2.194121 17 1 0 -0.111590 2.854572 1.827622 18 6 0 2.615456 1.563732 4.524238 19 6 0 3.661031 2.474675 4.277456 20 6 0 4.684323 2.684572 5.202156 21 6 0 4.689097 1.981079 6.408541 22 6 0 3.666234 1.071991 6.679338 23 6 0 2.644592 0.870635 5.747842 24 1 0 1.857382 0.158885 5.985480 25 1 0 3.661797 0.520129 7.616232 26 1 0 5.484716 2.141525 7.131740 27 1 0 5.476096 3.397055 4.983571 28 1 0 3.678972 3.037237 3.345406 29 6 0 -0.842262 0.276209 0.417620 30 1 0 -1.466673 1.181022 0.431735 31 1 0 -1.397612 -0.474911 -0.159483 32 1 0 -0.757278 -0.094564 1.440038 33 1 0 0.461920 0.711987 -1.289766 34 1 0 2.543724 0.687636 -0.331495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339744 0.000000 3 C 2.609144 1.520195 0.000000 4 H 3.361858 2.091164 1.101373 0.000000 5 C 3.455169 2.540110 1.547149 2.147103 0.000000 6 H 3.730946 2.752876 2.196328 2.503751 1.097231 7 H 4.459841 3.494081 2.199533 2.488730 1.097049 8 H 3.371036 2.859893 2.194358 3.072396 1.095939 9 Si 3.599034 3.005100 1.931642 2.357005 2.896153 10 C 4.340447 4.166288 3.238398 3.989617 3.520474 11 H 5.349904 5.147242 4.133720 4.726258 4.436188 12 H 4.050099 4.223093 3.665085 4.549730 4.043413 13 H 4.620366 4.372288 3.353535 4.156000 3.127722 14 C 3.732922 3.500294 3.143082 3.361717 4.500720 15 H 4.737722 4.574892 4.096663 4.289492 5.339044 16 H 3.991377 3.572171 3.332819 3.222276 4.815960 17 H 3.151262 3.311828 3.388099 3.820001 4.733322 18 C 5.292245 4.395773 3.030742 2.811219 3.629861 19 C 5.827823 4.801270 3.613413 2.974451 4.411771 20 C 7.176988 6.088746 4.857242 4.129456 5.434025 21 C 7.971200 6.906494 5.519760 4.946548 5.785538 22 C 7.606684 6.645695 5.167485 4.856032 5.222058 23 C 6.346367 5.487166 4.019030 3.918017 4.149717 24 H 6.358378 5.646067 4.201829 4.367682 4.097634 25 H 8.446154 7.521325 6.016580 5.789559 5.871718 26 H 9.024286 7.927910 6.549601 5.923487 6.747186 27 H 7.747405 6.628486 5.537542 4.678556 6.206409 28 H 5.392104 4.381368 3.476767 2.720141 4.561419 29 C 1.502121 2.564206 3.291378 4.257613 3.920043 30 H 2.165781 3.246724 3.954805 4.822248 4.810870 31 H 2.145781 3.301363 4.126448 5.121697 4.468543 32 H 2.168185 2.764301 2.955215 4.012776 3.379165 33 H 1.090936 2.072151 3.537002 4.126494 4.351102 34 H 2.056757 1.092210 2.195005 2.271441 3.093573 6 7 8 9 10 6 H 0.000000 7 H 1.770944 0.000000 8 H 1.766184 1.774708 0.000000 9 Si 3.870306 2.997310 3.205990 0.000000 10 C 4.608984 3.507298 3.257908 1.899797 0.000000 11 H 5.533379 4.227885 4.251647 2.495342 1.096597 12 H 5.072101 4.267952 3.584466 2.524275 1.094391 13 H 4.185041 2.992914 2.693342 2.530047 1.096192 14 C 5.329504 4.796841 4.778738 1.893670 3.108251 15 H 6.243549 5.489904 5.561872 2.502426 3.280367 16 H 5.495050 5.119963 5.287663 2.513199 4.067221 17 H 5.508869 5.230561 4.836350 2.508816 3.369448 18 C 4.478238 3.170707 4.244516 1.902163 3.064647 19 C 5.042611 4.017560 5.222834 2.883384 4.379450 20 C 5.968786 4.849235 6.289588 4.198945 5.497064 21 C 6.374110 4.987461 6.541770 4.734572 5.625346 22 C 5.945299 4.336505 5.802086 4.218452 4.686026 23 C 5.015910 3.385311 4.627170 2.910305 3.308285 24 H 5.046606 3.327441 4.326184 3.041973 2.785334 25 H 6.586509 4.900140 6.348231 5.066031 5.214086 26 H 7.265583 5.901335 7.521102 5.821617 6.666725 27 H 6.625761 5.694120 7.129207 5.037274 6.474026 28 H 5.093242 4.412006 5.406463 2.993633 4.745431 29 C 4.453706 4.812588 3.466716 3.645196 3.718662 30 H 5.416791 5.627703 4.430449 3.901221 3.958345 31 H 4.863324 5.405606 3.834228 4.644685 4.484496 32 H 4.109575 4.123867 2.806122 3.021631 2.734582 33 H 4.425611 5.395098 4.293340 4.617309 5.410517 34 H 2.956763 4.001093 3.608800 3.826253 5.178371 11 12 13 14 15 11 H 0.000000 12 H 1.761661 0.000000 13 H 1.768395 1.768161 0.000000 14 C 3.436082 3.219029 4.060166 0.000000 15 H 3.258056 3.388330 4.333177 1.096495 0.000000 16 H 4.394596 4.268457 4.938156 1.096312 1.769164 17 H 3.855125 3.125704 4.301595 1.095245 1.774615 18 C 3.115313 4.015701 3.435181 3.083473 3.305507 19 C 4.426824 5.241095 4.808064 3.480713 3.717949 20 C 5.386256 6.437113 5.820371 4.807166 4.895312 21 C 5.352997 6.657856 5.785139 5.634028 5.605818 22 C 4.338696 5.758037 4.715880 5.409294 5.350955 23 C 3.072474 4.382462 3.394649 4.268924 4.295505 24 H 2.468729 3.861341 2.667554 4.553033 4.548021 25 H 4.761125 6.285314 5.102326 6.334597 6.211928 26 H 6.339339 7.707813 6.785620 6.673459 6.599341 27 H 6.389774 7.366885 6.840124 5.399588 5.500539 28 H 4.930159 5.451200 5.282604 3.122884 3.516145 29 C 4.697785 3.103994 4.027991 3.776591 4.565120 30 H 4.781825 3.193861 4.502121 3.521063 4.166489 31 H 5.470755 3.785251 4.617857 4.867598 5.620387 32 H 3.747503 2.155461 2.959880 3.564644 4.254885 33 H 6.404653 5.053368 5.699150 4.510199 5.512297 34 H 6.121769 5.296938 5.362228 4.179348 5.273671 16 17 18 19 20 16 H 0.000000 17 H 1.764529 0.000000 18 C 3.281667 4.046577 0.000000 19 C 3.220207 4.514274 1.408526 0.000000 20 C 4.495897 5.866614 2.448687 1.395083 0.000000 21 C 5.539988 6.692861 2.832801 2.417039 1.396527 22 C 5.585479 6.402241 2.447529 2.781472 2.412258 23 C 4.614361 5.186585 1.406570 2.401693 2.783639 24 H 5.112459 5.332106 2.164140 3.396083 3.870955 25 H 6.596740 7.293564 3.427005 3.868808 3.399726 26 H 6.526628 7.743432 3.919893 3.403492 2.158430 27 H 4.891716 6.440228 3.428603 2.154958 1.087343 28 H 2.554053 4.087223 2.166086 1.088814 2.140707 29 C 4.391139 3.028191 5.520674 6.325443 7.696437 30 H 4.167101 2.566227 5.792998 6.538842 7.927947 31 H 5.480706 4.085082 6.496001 7.346860 8.701692 32 H 4.345944 3.043770 4.861849 5.845801 7.175525 33 H 4.612944 3.825923 6.258261 6.658478 7.991548 34 H 3.979122 4.050690 4.934656 5.067969 6.260289 21 22 23 24 25 21 C 0.000000 22 C 1.394998 0.000000 23 C 2.418596 1.397133 0.000000 24 H 3.393815 2.141764 1.087548 0.000000 25 H 2.155978 1.087356 2.156024 2.458813 0.000000 26 H 1.087092 2.157648 3.405383 4.289793 2.487306 27 H 2.157520 3.399580 3.870958 4.958292 4.301080 28 H 3.393909 3.870072 3.396440 4.309652 4.957427 29 C 8.330284 7.756862 6.397090 6.188934 8.495060 30 H 8.617180 8.086480 6.727543 6.552723 8.851834 31 H 9.285410 8.648984 7.283296 6.982639 9.330030 32 H 7.658806 6.955471 5.573285 5.249926 7.619150 33 H 8.873755 8.596734 7.370017 7.428488 9.465348 34 H 7.190528 7.110522 6.082926 6.376112 8.027733 26 27 28 29 30 26 H 0.000000 27 H 2.488184 0.000000 28 H 4.289445 2.458192 0.000000 29 C 9.412197 8.396978 6.052831 0.000000 30 H 9.702290 8.592558 6.197796 1.099443 0.000000 31 H 10.362148 9.417589 7.098672 1.098018 1.759665 32 H 8.738310 7.975148 5.754904 1.090886 1.773988 33 H 9.909279 8.467958 6.102543 2.192250 2.627362 34 H 8.152490 6.647532 4.508771 3.492184 4.112084 31 32 33 34 31 H 0.000000 32 H 1.764414 0.000000 33 H 2.478734 3.096578 0.000000 34 H 4.112813 3.827111 2.291896 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1831964 0.3331425 0.3279114 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4804132146 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= -0.002419 -0.003156 0.003418 Rot= 0.999999 -0.000443 -0.000399 -0.001196 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) = -796.931159551 A.U. after 12 cycles NFock= 12 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 0.000134366 -0.003770327 -0.000597981 2 6 -0.000145213 0.005752395 0.000822176 3 6 -0.001797310 0.001464590 0.000603647 4 1 0.001736736 -0.003225265 -0.000897802 5 6 0.000157046 0.000087177 -0.000015311 6 1 -0.000011908 -0.000025487 -0.000005797 7 1 -0.000012337 -0.000039500 -0.000033532 8 1 0.000041511 0.000055189 0.000037940 9 14 -0.000019806 -0.000023978 -0.000041700 10 6 0.000133718 -0.000032729 -0.000315578 11 1 -0.000022846 0.000101344 -0.000021675 12 1 -0.000117306 -0.000084781 -0.000175822 13 1 -0.000038667 0.000011537 0.000085171 14 6 -0.000058133 0.000058905 0.000052685 15 1 0.000040613 -0.000007958 -0.000020757 16 1 0.000023338 -0.000004427 0.000013741 17 1 0.000050397 -0.000067967 0.000067059 18 6 -0.000072962 -0.000042803 -0.000044600 19 6 -0.000027842 -0.000032234 0.000005783 20 6 -0.000004232 0.000015389 0.000034887 21 6 0.000034183 -0.000012190 -0.000031393 22 6 -0.000052255 0.000035206 -0.000010689 23 6 0.000007498 -0.000003807 0.000071795 24 1 -0.000004512 -0.000008131 -0.000043338 25 1 -0.000006872 0.000001496 -0.000002296 26 1 -0.000015634 0.000005008 0.000012692 27 1 -0.000000258 -0.000001543 0.000022902 28 1 0.000057100 0.000031824 0.000004642 29 6 -0.000004793 -0.000012519 -0.000147779 30 1 -0.000012820 -0.000053663 -0.000005673 31 1 -0.000002502 0.000019964 -0.000016471 32 1 -0.000147240 0.000000920 0.000499331 33 1 0.000020311 -0.000053493 -0.000025422 34 1 0.000138629 -0.000138140 0.000119165 ------------------------------------------------------------------- Cartesian Forces: Max 0.005752395 RMS 0.000822400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002882139 RMS 0.000376229 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= -2.53D-04 DEPred=-2.85D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.3945D+00 6.5290D-01 Trust test= 8.90D-01 RLast= 2.18D-01 DXMaxT set to 8.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00103 0.00148 0.00183 0.00239 Eigenvalues --- 0.00265 0.00910 0.01293 0.01888 0.02010 Eigenvalues --- 0.02095 0.02139 0.02165 0.02262 0.02364 Eigenvalues --- 0.02378 0.02495 0.02629 0.02762 0.03042 Eigenvalues --- 0.03421 0.03532 0.03848 0.04325 0.04555 Eigenvalues --- 0.05043 0.05089 0.05319 0.05404 0.05489 Eigenvalues --- 0.06750 0.07146 0.08104 0.09049 0.11595 Eigenvalues --- 0.12072 0.12703 0.12865 0.13148 0.13718 Eigenvalues --- 0.14096 0.14715 0.14769 0.14992 0.15263 Eigenvalues --- 0.15576 0.15844 0.15914 0.15991 0.16040 Eigenvalues --- 0.16095 0.16364 0.16481 0.16596 0.16972 Eigenvalues --- 0.17638 0.18649 0.18905 0.19726 0.20012 Eigenvalues --- 0.20294 0.21982 0.21994 0.23175 0.27947 Eigenvalues --- 0.28937 0.32624 0.33446 0.33712 0.33817 Eigenvalues --- 0.33924 0.33950 0.34046 0.34068 0.34100 Eigenvalues --- 0.34222 0.34306 0.34386 0.34522 0.34631 Eigenvalues --- 0.34730 0.34968 0.35112 0.35129 0.35141 Eigenvalues --- 0.35159 0.35228 0.36599 0.41447 0.41556 Eigenvalues --- 0.41958 0.45485 0.45723 0.46652 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 RFO step: Lambda=-4.83373555D-05 EMin= 4.72367906D-04 Quartic linear search produced a step of -0.06802. Iteration 1 RMS(Cart)= 0.03756884 RMS(Int)= 0.00019283 Iteration 2 RMS(Cart)= 0.00044141 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000741 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53175 0.00011 0.00005 0.00005 0.00011 2.53186 R2 2.83860 0.00032 0.00006 0.00043 0.00049 2.83908 R3 2.06157 0.00001 0.00000 0.00010 0.00009 2.06166 R4 2.87275 -0.00041 -0.00002 0.00000 -0.00001 2.87274 R5 2.06398 0.00001 -0.00005 0.00012 0.00007 2.06405 R6 2.08129 0.00003 -0.00002 0.00051 0.00049 2.08178 R7 2.92369 -0.00006 -0.00008 -0.00062 -0.00070 2.92299 R8 3.65027 -0.00028 0.00002 -0.00140 -0.00138 3.64889 R9 2.07347 0.00001 -0.00002 0.00003 0.00001 2.07348 R10 2.07312 -0.00003 -0.00001 -0.00037 -0.00039 2.07274 R11 2.07102 -0.00006 -0.00001 0.00010 0.00009 2.07112 R12 3.59010 -0.00015 -0.00012 -0.00011 -0.00022 3.58987 R13 3.57852 -0.00008 -0.00004 -0.00036 -0.00040 3.57812 R14 3.59457 -0.00004 -0.00006 -0.00006 -0.00012 3.59445 R15 2.07227 0.00003 0.00002 0.00009 0.00010 2.07237 R16 2.06810 0.00018 0.00000 -0.00005 -0.00005 2.06804 R17 2.07150 -0.00001 0.00000 0.00002 0.00002 2.07152 R18 2.07207 -0.00003 -0.00002 -0.00015 -0.00017 2.07190 R19 2.07173 0.00001 0.00001 0.00003 0.00004 2.07177 R20 2.06971 -0.00008 0.00003 -0.00006 -0.00003 2.06968 R21 2.66173 0.00005 -0.00001 -0.00007 -0.00008 2.66165 R22 2.65803 0.00000 0.00002 0.00021 0.00023 2.65826 R23 2.63632 0.00003 0.00001 0.00022 0.00023 2.63656 R24 2.05756 0.00002 0.00000 0.00001 0.00001 2.05757 R25 2.63905 -0.00003 -0.00001 -0.00025 -0.00026 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63616 0.00000 0.00001 0.00012 0.00013 2.63630 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 R29 2.64020 -0.00003 -0.00001 -0.00020 -0.00021 2.63999 R30 2.05480 -0.00001 0.00000 -0.00002 -0.00002 2.05479 R31 2.05517 0.00000 0.00001 0.00000 0.00000 2.05517 R32 2.07765 -0.00003 0.00002 -0.00006 -0.00004 2.07760 R33 2.07495 0.00000 0.00002 0.00007 0.00008 2.07504 R34 2.06148 0.00046 0.00004 0.00064 0.00069 2.06216 A1 2.24857 -0.00021 -0.00023 0.00149 0.00126 2.24983 A2 2.03501 0.00009 0.00013 -0.00084 -0.00072 2.03429 A3 1.99851 0.00012 0.00010 -0.00092 -0.00082 1.99769 A4 2.29598 -0.00069 -0.00064 0.00119 0.00057 2.29655 A5 2.00924 0.00057 0.00008 0.00042 0.00052 2.00976 A6 1.97766 0.00016 0.00042 -0.00148 -0.00104 1.97662 A7 1.82712 0.00024 0.00030 -0.00036 0.00002 1.82713 A8 1.95142 -0.00014 0.00130 -0.00242 -0.00111 1.95030 A9 2.10463 -0.00034 -0.00222 0.00213 -0.00009 2.10454 A10 1.86964 -0.00125 0.00214 -0.00380 -0.00165 1.86799 A11 1.71494 0.00117 -0.00189 0.00080 -0.00107 1.71388 A12 1.95906 0.00031 0.00045 0.00281 0.00324 1.96230 A13 1.94033 0.00002 -0.00002 0.00027 0.00025 1.94058 A14 1.94498 0.00006 -0.00008 0.00039 0.00030 1.94528 A15 1.93895 -0.00005 0.00018 -0.00099 -0.00081 1.93814 A16 1.87836 -0.00003 0.00006 0.00054 0.00060 1.87895 A17 1.87240 0.00001 -0.00004 -0.00010 -0.00014 1.87226 A18 1.88580 -0.00002 -0.00010 -0.00009 -0.00019 1.88561 A19 2.01390 -0.00026 0.00016 0.00595 0.00611 2.02001 A20 1.92855 0.00011 -0.00050 -0.00299 -0.00349 1.92506 A21 1.82331 0.00013 0.00035 0.00038 0.00072 1.82402 A22 1.92062 0.00000 -0.00040 -0.00304 -0.00343 1.91719 A23 1.87496 0.00013 0.00017 0.00022 0.00038 1.87534 A24 1.89627 -0.00009 0.00030 -0.00050 -0.00020 1.89607 A25 1.91729 -0.00009 -0.00011 -0.00280 -0.00291 1.91438 A26 1.95667 -0.00003 -0.00022 -0.00025 -0.00047 1.95620 A27 1.96255 0.00011 0.00022 0.00235 0.00256 1.96512 A28 1.86815 0.00005 0.00010 0.00052 0.00062 1.86876 A29 1.87628 0.00000 -0.00002 -0.00003 -0.00005 1.87623 A30 1.87867 -0.00005 0.00003 0.00020 0.00023 1.87889 A31 1.93361 0.00001 0.00012 0.00020 0.00031 1.93392 A32 1.94773 -0.00001 0.00018 0.00089 0.00107 1.94880 A33 1.94302 -0.00010 -0.00037 -0.00131 -0.00168 1.94134 A34 1.87744 0.00000 0.00002 0.00015 0.00017 1.87761 A35 1.88722 0.00005 0.00006 0.00007 0.00014 1.88736 A36 1.87185 0.00006 0.00000 0.00002 0.00002 1.87188 A37 2.10141 0.00014 0.00010 0.00079 0.00088 2.10229 A38 2.13761 -0.00012 -0.00011 -0.00070 -0.00082 2.13679 A39 2.04398 -0.00003 0.00002 -0.00006 -0.00004 2.04394 A40 2.12429 -0.00001 -0.00002 -0.00003 -0.00005 2.12424 A41 2.09020 0.00007 0.00002 0.00037 0.00039 2.09059 A42 2.06869 -0.00006 0.00000 -0.00034 -0.00034 2.06835 A43 2.09358 0.00001 0.00000 0.00006 0.00006 2.09365 A44 2.09376 0.00001 0.00001 0.00012 0.00012 2.09389 A45 2.09584 -0.00002 -0.00001 -0.00017 -0.00018 2.09565 A46 2.08686 0.00000 0.00001 -0.00002 -0.00002 2.08685 A47 2.09767 0.00001 0.00000 0.00014 0.00014 2.09781 A48 2.09865 0.00000 -0.00001 -0.00012 -0.00013 2.09853 A49 2.09517 0.00001 0.00000 0.00003 0.00003 2.09520 A50 2.09554 -0.00001 0.00000 -0.00020 -0.00020 2.09534 A51 2.09247 -0.00001 0.00001 0.00017 0.00017 2.09265 A52 2.12248 0.00002 -0.00001 0.00003 0.00002 2.12250 A53 2.09160 -0.00005 -0.00003 -0.00032 -0.00035 2.09125 A54 2.06910 0.00003 0.00003 0.00029 0.00033 2.06943 A55 1.95090 -0.00003 -0.00012 0.00042 0.00030 1.95120 A56 1.92443 -0.00003 0.00007 -0.00176 -0.00168 1.92275 A57 1.96365 0.00027 0.00007 0.00193 0.00200 1.96565 A58 1.85717 -0.00004 -0.00004 -0.00069 -0.00073 1.85644 A59 1.88802 -0.00017 -0.00010 -0.00007 -0.00017 1.88784 A60 1.87496 -0.00002 0.00012 0.00003 0.00015 1.87511 D1 -0.07872 0.00091 -0.00142 -0.00431 -0.00574 -0.08446 D2 3.09175 -0.00066 0.00189 -0.01017 -0.00828 3.08347 D3 3.11632 0.00091 -0.00143 0.00210 0.00067 3.11698 D4 0.00361 -0.00065 0.00188 -0.00376 -0.00188 0.00174 D5 1.97926 0.00007 0.00081 0.00476 0.00556 1.98483 D6 -2.24187 -0.00001 0.00073 0.00302 0.00375 -2.23812 D7 -0.14915 0.00011 0.00098 0.00313 0.00411 -0.14504 D8 -1.21485 0.00007 0.00082 -0.00154 -0.00073 -1.21558 D9 0.84720 -0.00002 0.00074 -0.00328 -0.00254 0.84466 D10 2.93992 0.00011 0.00099 -0.00317 -0.00218 2.93774 D11 -2.70526 -0.00288 0.00000 0.00000 -0.00001 -2.70526 D12 1.55966 -0.00147 -0.00340 0.00586 0.00247 1.56212 D13 -0.80089 -0.00140 -0.00315 0.00178 -0.00138 -0.80227 D14 0.40786 -0.00133 -0.00328 0.00580 0.00252 0.41038 D15 -1.61041 0.00008 -0.00668 0.01166 0.00499 -1.60542 D16 2.31222 0.00015 -0.00643 0.00758 0.00115 2.31337 D17 0.91916 -0.00008 0.00107 -0.01076 -0.00970 0.90947 D18 3.01458 -0.00006 0.00107 -0.00963 -0.00857 3.00601 D19 -1.16469 -0.00008 0.00101 -0.01016 -0.00915 -1.17384 D20 -1.07299 0.00043 -0.00132 -0.00688 -0.00820 -1.08119 D21 1.02242 0.00045 -0.00132 -0.00576 -0.00707 1.01535 D22 3.12634 0.00044 -0.00138 -0.00628 -0.00765 3.11869 D23 -2.93635 -0.00042 -0.00044 -0.00710 -0.00753 -2.94388 D24 -0.84094 -0.00040 -0.00043 -0.00597 -0.00640 -0.84734 D25 1.26299 -0.00042 -0.00049 -0.00649 -0.00699 1.25600 D26 1.64013 -0.00062 -0.00183 -0.03720 -0.03902 1.60111 D27 -0.55237 -0.00049 -0.00099 -0.03526 -0.03624 -0.58861 D28 -2.58883 -0.00051 -0.00129 -0.03345 -0.03473 -2.62356 D29 -2.67880 0.00036 -0.00353 -0.03622 -0.03978 -2.71858 D30 1.41188 0.00049 -0.00270 -0.03429 -0.03700 1.37488 D31 -0.62457 0.00047 -0.00300 -0.03248 -0.03550 -0.66007 D32 -0.71734 -0.00036 -0.00193 -0.03919 -0.04112 -0.75847 D33 -2.90985 -0.00024 -0.00109 -0.03726 -0.03834 -2.94819 D34 1.33688 -0.00026 -0.00140 -0.03545 -0.03684 1.30004 D35 2.77921 0.00012 0.00095 0.01482 0.01577 2.79498 D36 -1.42921 0.00011 0.00087 0.01345 0.01432 -1.41489 D37 0.69044 0.00011 0.00090 0.01524 0.01615 0.70659 D38 -1.30740 0.00006 0.00006 0.01289 0.01294 -1.29446 D39 0.76736 0.00005 -0.00002 0.01151 0.01149 0.77885 D40 2.88701 0.00005 0.00002 0.01330 0.01332 2.90033 D41 0.75413 0.00002 0.00030 0.01074 0.01103 0.76516 D42 2.82889 0.00001 0.00022 0.00937 0.00959 2.83848 D43 -1.33464 0.00001 0.00026 0.01116 0.01141 -1.32323 D44 -3.07395 -0.00014 -0.00047 0.01034 0.00988 -3.06407 D45 -0.98239 -0.00014 -0.00024 0.01125 0.01101 -0.97138 D46 1.10845 -0.00014 -0.00037 0.01099 0.01062 1.11907 D47 0.96507 0.00013 0.00000 0.00715 0.00715 0.97223 D48 3.05663 0.00013 0.00022 0.00806 0.00829 3.06492 D49 -1.13571 0.00013 0.00009 0.00780 0.00789 -1.12782 D50 -1.08326 0.00003 -0.00015 0.00891 0.00876 -1.07450 D51 1.00830 0.00003 0.00007 0.00982 0.00989 1.01819 D52 3.09914 0.00003 -0.00006 0.00956 0.00950 3.10864 D53 1.23155 0.00011 0.00127 0.00951 0.01079 1.24234 D54 -1.88849 0.00010 0.00131 0.00805 0.00937 -1.87912 D55 -2.90435 -0.00006 0.00174 0.01678 0.01851 -2.88584 D56 0.25879 -0.00006 0.00178 0.01532 0.01709 0.27589 D57 -0.82712 -0.00004 0.00153 0.01302 0.01454 -0.81258 D58 2.33602 -0.00005 0.00157 0.01156 0.01312 2.34914 D59 -3.12075 -0.00001 0.00004 -0.00160 -0.00155 -3.12231 D60 0.02442 -0.00001 0.00008 -0.00093 -0.00085 0.02357 D61 0.00041 0.00000 0.00000 -0.00022 -0.00022 0.00020 D62 -3.13760 0.00000 0.00004 0.00045 0.00049 -3.13711 D63 3.11824 0.00002 -0.00005 0.00169 0.00164 3.11988 D64 -0.02426 0.00002 -0.00007 0.00162 0.00155 -0.02271 D65 -0.00247 0.00000 -0.00001 0.00027 0.00026 -0.00221 D66 3.13822 0.00001 -0.00003 0.00019 0.00016 3.13838 D67 0.00114 0.00001 0.00001 0.00013 0.00015 0.00128 D68 -3.13840 0.00000 0.00002 0.00020 0.00022 -3.13818 D69 3.13919 0.00000 -0.00002 -0.00053 -0.00055 3.13864 D70 -0.00034 0.00000 -0.00002 -0.00046 -0.00048 -0.00082 D71 -0.00067 -0.00001 -0.00003 -0.00008 -0.00011 -0.00078 D72 3.14138 0.00000 0.00002 0.00026 0.00028 -3.14152 D73 3.13886 -0.00001 -0.00003 -0.00015 -0.00018 3.13868 D74 -0.00227 0.00000 0.00001 0.00020 0.00021 -0.00206 D75 -0.00135 0.00001 0.00002 0.00013 0.00015 -0.00120 D76 -3.14124 0.00000 0.00002 0.00007 0.00009 -3.14115 D77 3.13978 0.00000 -0.00002 -0.00022 -0.00024 3.13954 D78 -0.00011 -0.00001 -0.00002 -0.00027 -0.00029 -0.00040 D79 0.00299 -0.00001 0.00000 -0.00023 -0.00023 0.00275 D80 -3.13772 -0.00001 0.00002 -0.00015 -0.00013 -3.13785 D81 -3.14031 0.00000 -0.00001 -0.00017 -0.00017 -3.14048 D82 0.00218 0.00000 0.00002 -0.00009 -0.00008 0.00210 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.131258 0.001800 NO RMS Displacement 0.037604 0.001200 NO Predicted change in Energy=-2.592835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468540 0.503814 -0.206565 2 6 0 1.689456 0.513373 0.345102 3 6 0 2.147184 0.348270 1.785309 4 1 0 3.118862 0.865360 1.830586 5 6 0 2.406746 -1.135324 2.137585 6 1 0 3.080018 -1.604001 1.408906 7 1 0 2.865575 -1.238056 3.128539 8 1 0 1.473334 -1.709713 2.134599 9 14 0 1.261772 1.300489 3.212804 10 6 0 -0.172045 0.380304 4.053163 11 1 0 -0.367470 0.821514 5.037940 12 1 0 -1.100570 0.453009 3.478547 13 1 0 0.042203 -0.683924 4.205400 14 6 0 0.670780 2.993658 2.605275 15 1 0 0.236949 3.573197 3.428699 16 1 0 1.494094 3.582304 2.183859 17 1 0 -0.088941 2.891331 1.823047 18 6 0 2.616200 1.563307 4.522169 19 6 0 3.663942 2.476085 4.292164 20 6 0 4.683149 2.672710 5.224450 21 6 0 4.681517 1.953577 6.421425 22 6 0 3.656314 1.042212 6.675569 23 6 0 2.638952 0.854138 5.736807 24 1 0 1.849755 0.140264 5.961120 25 1 0 3.647022 0.478321 7.605226 26 1 0 5.473692 2.103767 7.150590 27 1 0 5.476732 3.387116 5.019117 28 1 0 3.686939 3.051336 3.367999 29 6 0 -0.857506 0.223074 0.441454 30 1 0 -1.502277 1.113486 0.454202 31 1 0 -1.400958 -0.544370 -0.125495 32 1 0 -0.755867 -0.138067 1.466183 33 1 0 0.418520 0.671895 -1.283365 34 1 0 2.511976 0.692188 -0.350951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339800 0.000000 3 C 2.609522 1.520187 0.000000 4 H 3.362277 2.091353 1.101630 0.000000 5 C 3.455207 2.538839 1.546778 2.145716 0.000000 6 H 3.724573 2.747474 2.196183 2.505408 1.097236 7 H 4.461256 3.492604 2.199269 2.484592 1.096844 8 H 3.374961 2.862013 2.193485 3.071024 1.095988 9 Si 3.599444 3.004360 1.930911 2.355557 2.898318 10 C 4.309396 4.151218 3.243920 4.000650 3.552003 11 H 5.320215 5.133091 4.138485 4.737462 4.465148 12 H 4.005589 4.195994 3.664142 4.548562 4.077039 13 H 4.588891 4.364501 3.369453 4.184000 3.173434 14 C 3.761206 3.506836 3.138501 3.335101 4.503421 15 H 4.763391 4.580488 4.092662 4.265181 5.342768 16 H 4.030260 3.582950 3.323303 3.185350 4.805319 17 H 3.182821 3.316882 3.386568 3.794024 4.747772 18 C 5.300556 4.405576 3.030956 2.825671 3.607314 19 C 5.859950 4.830128 3.621115 2.991808 4.389194 20 C 7.208534 6.118249 4.864342 4.151122 5.404800 21 C 7.986317 6.924473 5.522086 4.970102 5.750407 22 C 7.603654 6.650038 5.164656 4.877908 5.186172 23 C 6.336962 5.485266 4.013985 3.935606 4.119014 24 H 6.330897 5.630680 4.191554 4.381518 4.069002 25 H 8.433711 7.519488 6.011478 5.811645 5.834144 26 H 9.040970 7.947608 6.552379 5.948220 6.710297 27 H 7.791224 6.666953 5.547791 4.699524 6.179037 28 H 5.442929 4.423697 3.490317 2.732186 4.547629 29 C 1.502378 2.565263 3.293901 4.260718 3.921408 30 H 2.166203 3.249493 3.959289 4.828139 4.813667 31 H 2.144827 3.300143 4.127625 5.122730 4.468710 32 H 2.170086 2.767816 2.960756 4.019102 3.383404 33 H 1.090986 2.071790 3.536915 4.126253 4.349940 34 H 2.057173 1.092247 2.194302 2.270992 3.089286 6 7 8 9 10 6 H 0.000000 7 H 1.771170 0.000000 8 H 1.766137 1.774462 0.000000 9 Si 3.872484 3.003913 3.204467 0.000000 10 C 4.637400 3.563867 3.279685 1.899678 0.000000 11 H 5.562210 4.282548 4.269082 2.492984 1.096651 12 H 5.098237 4.325796 3.620573 2.523787 1.094362 13 H 4.230277 3.072152 2.718197 2.531895 1.096203 14 C 5.326743 4.795658 4.794510 1.893458 3.104248 15 H 6.242274 5.490713 5.577857 2.502414 3.278994 16 H 5.478455 5.099926 5.292287 2.513837 4.064864 17 H 5.515598 5.242644 4.869022 2.507315 3.359402 18 C 4.465352 3.138793 4.209429 1.902100 3.064926 19 C 5.030034 3.973192 5.193723 2.884001 4.377695 20 C 5.951358 4.794841 6.249458 4.199468 5.495448 21 C 6.351891 4.932268 6.487606 4.734599 5.625026 22 C 5.922187 4.290257 5.740985 4.217971 4.687373 23 C 4.996770 3.351372 4.572516 2.909715 3.310722 24 H 5.027788 3.309859 4.266892 3.040573 2.790267 25 H 6.561398 4.857709 6.280142 5.065447 5.216515 26 H 7.241834 5.843539 7.463624 5.821657 6.666238 27 H 6.609774 5.637786 7.094033 5.038121 6.471682 28 H 5.087097 4.373884 5.393414 2.995160 4.742955 29 C 4.447275 4.818367 3.469181 3.651375 3.679541 30 H 5.412358 5.635598 4.432657 3.909581 3.906353 31 H 4.853488 5.410475 3.837656 4.651653 4.452688 32 H 4.106855 4.133793 2.808236 3.031666 2.702226 33 H 4.417193 5.394524 4.297344 4.617547 5.377018 34 H 2.948262 3.994712 3.609136 3.825362 5.166959 11 12 13 14 15 11 H 0.000000 12 H 1.762084 0.000000 13 H 1.768417 1.768294 0.000000 14 C 3.422577 3.217947 4.059572 0.000000 15 H 3.244493 3.395146 4.331775 1.096404 0.000000 16 H 4.385562 4.266261 4.939162 1.096331 1.769215 17 H 3.833700 3.116005 4.298285 1.095229 1.774617 18 C 3.117460 4.017000 3.431596 3.083026 3.300935 19 C 4.421093 5.239788 4.807305 3.474550 3.700474 20 C 5.382421 6.436354 5.817545 4.802311 4.878964 21 C 5.356106 6.659187 5.778444 5.633009 5.597658 22 C 4.349870 5.761602 4.705643 5.411918 5.351645 23 C 3.086754 4.386875 3.384368 4.272908 4.300030 24 H 2.496487 3.868513 2.651241 4.559993 4.560628 25 H 4.777539 6.290449 5.089632 6.339121 6.216932 26 H 6.342447 7.709075 6.778381 6.672314 6.590538 27 H 6.382582 7.365001 6.838831 5.392459 5.478994 28 H 4.919252 5.448281 5.285595 3.111638 3.489765 29 C 4.661110 3.055468 3.974848 3.833264 4.620042 30 H 4.731141 3.121580 4.437070 3.589476 4.233523 31 H 5.440110 3.751548 4.567148 4.926138 5.680615 32 H 3.718749 2.125512 2.904856 3.624990 4.314005 33 H 6.371739 5.003134 5.666251 4.536049 5.536612 34 H 6.111308 5.269986 5.362257 4.174451 5.268940 16 17 18 19 20 16 H 0.000000 17 H 1.764548 0.000000 18 C 3.286817 4.045577 0.000000 19 C 3.221321 4.511441 1.408485 0.000000 20 C 4.499180 5.864314 2.448725 1.395206 0.000000 21 C 5.547016 6.691916 2.832847 2.417070 1.396390 22 C 5.594883 6.402589 2.447551 2.781486 2.412190 23 C 4.623529 5.187396 1.406692 2.401730 2.783604 24 H 5.122678 5.333906 2.164040 3.395990 3.870929 25 H 6.607649 7.294768 3.427102 3.868815 3.399559 26 H 6.533888 7.742472 3.919944 3.403589 2.158396 27 H 4.892667 6.437187 3.428685 2.155144 1.087341 28 H 2.548075 4.082861 2.166292 1.088818 2.140608 29 C 4.455381 3.101465 5.524046 6.351969 7.718589 30 H 4.250296 2.651790 5.806251 6.578484 7.965296 31 H 5.544716 4.162000 6.494662 7.368315 8.717102 32 H 4.406648 3.122402 4.858452 5.861286 7.183866 33 H 4.652847 3.851391 6.271255 6.698835 8.033802 34 H 3.976698 4.040702 4.951466 5.105667 6.302504 21 22 23 24 25 21 C 0.000000 22 C 1.395069 0.000000 23 C 2.418582 1.397022 0.000000 24 H 3.393946 2.141869 1.087550 0.000000 25 H 2.155910 1.087347 2.156023 2.459174 0.000000 26 H 1.087097 2.157640 3.405306 4.289885 2.487065 27 H 2.157283 3.399460 3.870923 4.958264 4.300801 28 H 3.393770 3.870082 3.396646 4.309740 4.957428 29 C 8.332795 7.740138 6.376850 6.148400 8.466142 30 H 8.634398 8.082175 6.717362 6.519925 8.834923 31 H 9.278923 8.622512 7.255569 6.934171 9.289351 32 H 7.648173 6.928066 5.545043 5.202998 7.579790 33 H 8.898295 8.600295 7.365212 7.403622 9.458739 34 H 7.222403 7.127694 6.091236 6.370667 8.039579 26 27 28 29 30 26 H 0.000000 27 H 2.488006 0.000000 28 H 4.289332 2.458108 0.000000 29 C 9.414541 8.431412 6.100468 0.000000 30 H 9.720413 8.643749 6.258869 1.099421 0.000000 31 H 10.354461 9.445963 7.142849 1.098063 1.759205 32 H 8.726152 7.993469 5.790313 1.091248 1.774153 33 H 9.936631 8.525210 6.162750 2.191958 2.627471 34 H 8.187640 6.700004 4.558148 3.493047 4.115822 31 32 33 34 31 H 0.000000 32 H 1.764841 0.000000 33 H 2.475977 3.097618 0.000000 34 H 4.109861 3.830157 2.291804 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862418 0.3327469 0.3277353 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3966313275 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= -0.002314 0.005824 -0.002666 Rot= 1.000000 -0.000129 0.000172 0.000634 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) = -796.931170538 A.U. after 11 cycles NFock= 11 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 0.000280412 -0.004065414 -0.000582440 2 6 -0.000262029 0.005782635 0.000805139 3 6 -0.001597688 0.001407865 0.000574622 4 1 0.001699593 -0.003034759 -0.000871566 5 6 -0.000200572 -0.000125243 0.000124609 6 1 0.000002091 0.000007228 0.000008134 7 1 -0.000006504 0.000006133 0.000035211 8 1 0.000073862 -0.000054124 -0.000004202 9 14 -0.000051296 -0.000051564 -0.000017291 10 6 0.000197059 0.000016964 -0.000151516 11 1 -0.000012990 0.000004406 0.000046613 12 1 -0.000019524 -0.000008509 0.000061676 13 1 0.000005996 -0.000001413 0.000012919 14 6 -0.000018122 0.000013885 -0.000061939 15 1 0.000001771 -0.000001051 -0.000010801 16 1 0.000015462 0.000001408 0.000018109 17 1 -0.000051085 -0.000060768 -0.000086025 18 6 0.000030002 -0.000041381 0.000008986 19 6 -0.000002647 0.000027292 0.000010240 20 6 -0.000010576 0.000009502 -0.000019530 21 6 -0.000014879 -0.000041447 0.000020709 22 6 0.000012538 0.000011498 0.000026091 23 6 -0.000012490 0.000009624 -0.000016710 24 1 -0.000030355 -0.000003717 0.000001650 25 1 -0.000025083 -0.000009309 0.000000742 26 1 -0.000010180 0.000005198 0.000003328 27 1 -0.000006465 0.000001947 -0.000002502 28 1 -0.000006069 -0.000020357 0.000008009 29 6 -0.000003689 0.000056461 -0.000001055 30 1 -0.000004197 0.000042832 0.000049763 31 1 -0.000008912 0.000015761 0.000010875 32 1 -0.000018495 0.000060112 -0.000087645 33 1 0.000013676 -0.000032484 -0.000000051 34 1 0.000041386 0.000070789 0.000085850 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782635 RMS 0.000822740 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 0.002747031 RMS 0.000337428 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= -1.10D-05 DEPred=-2.59D-05 R= 4.24D-01 Trust test= 4.24D-01 RLast= 1.31D-01 DXMaxT set to 8.29D-01 ITU= 0 1 0 Eigenvalues --- 0.00050 0.00104 0.00151 0.00183 0.00250 Eigenvalues --- 0.00377 0.00823 0.01294 0.01948 0.02011 Eigenvalues --- 0.02095 0.02139 0.02165 0.02263 0.02363 Eigenvalues --- 0.02378 0.02494 0.02611 0.02766 0.03043 Eigenvalues --- 0.03426 0.03522 0.03902 0.04318 0.04563 Eigenvalues --- 0.05038 0.05092 0.05316 0.05401 0.05494 Eigenvalues --- 0.06756 0.07129 0.08108 0.09071 0.11671 Eigenvalues --- 0.12108 0.12651 0.12813 0.13128 0.13726 Eigenvalues --- 0.14112 0.14633 0.14780 0.14984 0.15218 Eigenvalues --- 0.15540 0.15864 0.15910 0.15992 0.16059 Eigenvalues --- 0.16084 0.16341 0.16478 0.16612 0.16913 Eigenvalues --- 0.17629 0.18668 0.19125 0.19730 0.20008 Eigenvalues --- 0.20298 0.21982 0.21997 0.23185 0.28104 Eigenvalues --- 0.28947 0.32615 0.33456 0.33708 0.33816 Eigenvalues --- 0.33905 0.33949 0.34046 0.34060 0.34100 Eigenvalues --- 0.34247 0.34308 0.34414 0.34526 0.34631 Eigenvalues --- 0.34730 0.34966 0.35111 0.35129 0.35141 Eigenvalues --- 0.35159 0.35230 0.36568 0.41253 0.41494 Eigenvalues --- 0.41677 0.45488 0.45723 0.46650 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: 3 2 RFO step: Lambda=-2.84238587D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66172 0.33828 Iteration 1 RMS(Cart)= 0.02631579 RMS(Int)= 0.00009997 Iteration 2 RMS(Cart)= 0.00020252 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53186 0.00006 -0.00004 0.00009 0.00005 2.53191 R2 2.83908 0.00001 -0.00016 0.00012 -0.00004 2.83904 R3 2.06166 -0.00001 -0.00003 0.00006 0.00002 2.06169 R4 2.87274 -0.00008 0.00000 -0.00036 -0.00036 2.87238 R5 2.06405 -0.00002 -0.00002 0.00002 0.00000 2.06404 R6 2.08178 0.00004 -0.00016 0.00003 -0.00014 2.08164 R7 2.92299 0.00017 0.00024 0.00011 0.00034 2.92333 R8 3.64889 -0.00021 0.00047 -0.00030 0.00017 3.64906 R9 2.07348 -0.00001 0.00000 0.00004 0.00003 2.07351 R10 2.07274 0.00003 0.00013 0.00007 0.00020 2.07294 R11 2.07112 -0.00003 -0.00003 -0.00020 -0.00024 2.07088 R12 3.58987 -0.00015 0.00008 -0.00070 -0.00062 3.58925 R13 3.57812 0.00002 0.00014 -0.00011 0.00003 3.57815 R14 3.59445 -0.00002 0.00004 -0.00027 -0.00023 3.59422 R15 2.07237 0.00005 -0.00003 0.00026 0.00023 2.07260 R16 2.06804 -0.00002 0.00002 -0.00004 -0.00002 2.06802 R17 2.07152 0.00001 -0.00001 -0.00005 -0.00006 2.07146 R18 2.07190 -0.00001 0.00006 -0.00005 0.00001 2.07191 R19 2.07177 0.00000 -0.00001 0.00004 0.00002 2.07179 R20 2.06968 0.00010 0.00001 0.00004 0.00005 2.06973 R21 2.66165 -0.00003 0.00003 0.00001 0.00004 2.66169 R22 2.65826 -0.00002 -0.00008 0.00001 -0.00007 2.65820 R23 2.63656 -0.00001 -0.00008 0.00000 -0.00008 2.63648 R24 2.05757 -0.00001 0.00000 0.00007 0.00007 2.05764 R25 2.63879 0.00004 0.00009 -0.00002 0.00007 2.63887 R26 2.05478 0.00000 0.00000 -0.00001 0.00000 2.05477 R27 2.63630 0.00000 -0.00005 0.00002 -0.00002 2.63628 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05430 R29 2.63999 0.00000 0.00007 -0.00008 -0.00001 2.63998 R30 2.05479 0.00000 0.00001 0.00000 0.00000 2.05479 R31 2.05517 0.00002 0.00000 -0.00012 -0.00012 2.05506 R32 2.07760 0.00004 0.00001 -0.00004 -0.00003 2.07758 R33 2.07504 -0.00001 -0.00003 0.00001 -0.00002 2.07502 R34 2.06216 -0.00010 -0.00023 0.00020 -0.00003 2.06213 A1 2.24983 0.00007 -0.00043 0.00110 0.00067 2.25050 A2 2.03429 -0.00004 0.00024 -0.00041 -0.00017 2.03412 A3 1.99769 -0.00003 0.00028 -0.00060 -0.00032 1.99736 A4 2.29655 0.00015 -0.00019 0.00115 0.00096 2.29750 A5 2.00976 0.00004 -0.00018 0.00025 0.00007 2.00983 A6 1.97662 -0.00016 0.00035 -0.00130 -0.00095 1.97567 A7 1.82713 -0.00003 -0.00001 0.00036 0.00035 1.82749 A8 1.95030 -0.00004 0.00038 -0.00013 0.00024 1.95055 A9 2.10454 0.00014 0.00003 -0.00069 -0.00066 2.10389 A10 1.86799 -0.00100 0.00056 -0.00086 -0.00030 1.86769 A11 1.71388 0.00103 0.00036 0.00254 0.00290 1.71678 A12 1.96230 -0.00015 -0.00110 -0.00078 -0.00188 1.96042 A13 1.94058 -0.00003 -0.00008 -0.00003 -0.00011 1.94047 A14 1.94528 -0.00003 -0.00010 0.00006 -0.00004 1.94524 A15 1.93814 0.00012 0.00027 0.00015 0.00042 1.93856 A16 1.87895 0.00001 -0.00020 -0.00005 -0.00025 1.87870 A17 1.87226 -0.00005 0.00005 -0.00003 0.00002 1.87228 A18 1.88561 -0.00004 0.00006 -0.00012 -0.00005 1.88556 A19 2.02001 0.00002 -0.00207 -0.00125 -0.00332 2.01669 A20 1.92506 -0.00013 0.00118 0.00079 0.00197 1.92703 A21 1.82402 0.00004 -0.00024 0.00107 0.00082 1.82485 A22 1.91719 0.00007 0.00116 0.00039 0.00155 1.91874 A23 1.87534 -0.00012 -0.00013 -0.00092 -0.00105 1.87429 A24 1.89607 0.00011 0.00007 -0.00006 0.00001 1.89608 A25 1.91438 0.00000 0.00098 -0.00145 -0.00047 1.91391 A26 1.95620 0.00009 0.00016 0.00234 0.00250 1.95870 A27 1.96512 -0.00002 -0.00087 -0.00018 -0.00105 1.96406 A28 1.86876 -0.00004 -0.00021 -0.00078 -0.00099 1.86778 A29 1.87623 -0.00001 0.00002 -0.00012 -0.00010 1.87613 A30 1.87889 -0.00002 -0.00008 0.00010 0.00002 1.87892 A31 1.93392 0.00002 -0.00011 0.00009 -0.00002 1.93391 A32 1.94880 -0.00001 -0.00036 -0.00061 -0.00097 1.94783 A33 1.94134 -0.00007 0.00057 0.00004 0.00061 1.94195 A34 1.87761 0.00000 -0.00006 -0.00009 -0.00014 1.87747 A35 1.88736 0.00003 -0.00005 0.00022 0.00017 1.88753 A36 1.87188 0.00003 -0.00001 0.00037 0.00036 1.87224 A37 2.10229 0.00005 -0.00030 -0.00032 -0.00062 2.10168 A38 2.13679 -0.00008 0.00028 0.00037 0.00064 2.13743 A39 2.04394 0.00003 0.00001 -0.00002 -0.00001 2.04393 A40 2.12424 -0.00002 0.00002 0.00004 0.00005 2.12429 A41 2.09059 0.00000 -0.00013 0.00018 0.00004 2.09063 A42 2.06835 0.00002 0.00012 -0.00021 -0.00010 2.06825 A43 2.09365 0.00000 -0.00002 -0.00004 -0.00006 2.09358 A44 2.09389 -0.00001 -0.00004 -0.00002 -0.00006 2.09383 A45 2.09565 0.00001 0.00006 0.00006 0.00012 2.09577 A46 2.08685 0.00001 0.00001 0.00000 0.00001 2.08686 A47 2.09781 -0.00001 -0.00005 0.00005 0.00000 2.09782 A48 2.09853 0.00000 0.00004 -0.00005 -0.00001 2.09851 A49 2.09520 -0.00002 -0.00001 0.00003 0.00002 2.09522 A50 2.09534 0.00003 0.00007 -0.00006 0.00001 2.09535 A51 2.09265 -0.00001 -0.00006 0.00003 -0.00003 2.09262 A52 2.12250 0.00000 -0.00001 -0.00001 -0.00001 2.12249 A53 2.09125 -0.00001 0.00012 -0.00020 -0.00008 2.09117 A54 2.06943 0.00001 -0.00011 0.00020 0.00009 2.06952 A55 1.95120 0.00000 -0.00010 -0.00033 -0.00043 1.95077 A56 1.92275 0.00005 0.00057 0.00007 0.00064 1.92338 A57 1.96565 0.00000 -0.00068 0.00083 0.00016 1.96580 A58 1.85644 0.00000 0.00025 -0.00008 0.00017 1.85661 A59 1.88784 -0.00004 0.00006 -0.00052 -0.00046 1.88738 A60 1.87511 0.00000 -0.00005 -0.00002 -0.00007 1.87504 D1 -0.08446 0.00088 0.00194 0.00570 0.00764 -0.07682 D2 3.08347 -0.00057 0.00280 0.00040 0.00320 3.08667 D3 3.11698 0.00080 -0.00023 0.00388 0.00366 3.12064 D4 0.00174 -0.00065 0.00063 -0.00142 -0.00078 0.00095 D5 1.98483 -0.00008 -0.00188 0.00152 -0.00037 1.98446 D6 -2.23812 -0.00005 -0.00127 0.00125 -0.00002 -2.23813 D7 -0.14504 -0.00003 -0.00139 0.00183 0.00044 -0.14460 D8 -1.21558 0.00000 0.00025 0.00330 0.00355 -1.21203 D9 0.84466 0.00003 0.00086 0.00304 0.00390 0.84856 D10 2.93774 0.00006 0.00074 0.00362 0.00435 2.94209 D11 -2.70526 -0.00275 0.00000 0.00000 0.00000 -2.70526 D12 1.56212 -0.00153 -0.00083 0.00087 0.00004 1.56216 D13 -0.80227 -0.00140 0.00047 0.00312 0.00359 -0.79868 D14 0.41038 -0.00132 -0.00085 0.00524 0.00439 0.41476 D15 -1.60542 -0.00010 -0.00169 0.00611 0.00442 -1.60100 D16 2.31337 0.00003 -0.00039 0.00836 0.00797 2.32134 D17 0.90947 -0.00019 0.00328 -0.00006 0.00322 0.91269 D18 3.00601 -0.00021 0.00290 -0.00010 0.00280 3.00881 D19 -1.17384 -0.00020 0.00310 -0.00010 0.00299 -1.17085 D20 -1.08119 0.00043 0.00277 0.00007 0.00285 -1.07834 D21 1.01535 0.00041 0.00239 0.00004 0.00243 1.01778 D22 3.11869 0.00043 0.00259 0.00003 0.00262 3.12131 D23 -2.94388 -0.00018 0.00255 -0.00211 0.00044 -2.94344 D24 -0.84734 -0.00020 0.00217 -0.00214 0.00002 -0.84732 D25 1.25600 -0.00019 0.00236 -0.00215 0.00021 1.25621 D26 1.60111 -0.00018 0.01320 0.00839 0.02159 1.62271 D27 -0.58861 -0.00019 0.01226 0.00818 0.02044 -0.56817 D28 -2.62356 -0.00029 0.01175 0.00729 0.01904 -2.60452 D29 -2.71858 0.00056 0.01346 0.01033 0.02379 -2.69479 D30 1.37488 0.00055 0.01252 0.01012 0.02264 1.39752 D31 -0.66007 0.00046 0.01201 0.00923 0.02124 -0.63883 D32 -0.75847 -0.00009 0.01391 0.01040 0.02431 -0.73416 D33 -2.94819 -0.00011 0.01297 0.01018 0.02315 -2.92504 D34 1.30004 -0.00020 0.01246 0.00929 0.02175 1.32180 D35 2.79498 0.00001 -0.00533 0.01803 0.01270 2.80768 D36 -1.41489 0.00001 -0.00484 0.01757 0.01273 -1.40216 D37 0.70659 0.00004 -0.00546 0.01929 0.01383 0.72042 D38 -1.29446 -0.00008 -0.00438 0.01846 0.01408 -1.28038 D39 0.77885 -0.00008 -0.00389 0.01800 0.01411 0.79296 D40 2.90033 -0.00005 -0.00451 0.01972 0.01521 2.91554 D41 0.76516 0.00002 -0.00373 0.01807 0.01434 0.77950 D42 2.83848 0.00003 -0.00324 0.01761 0.01437 2.85284 D43 -1.32323 0.00005 -0.00386 0.01933 0.01547 -1.30776 D44 -3.06407 -0.00003 -0.00334 -0.00179 -0.00513 -3.06920 D45 -0.97138 -0.00002 -0.00373 -0.00224 -0.00597 -0.97735 D46 1.11907 -0.00003 -0.00359 -0.00215 -0.00574 1.11333 D47 0.97223 -0.00002 -0.00242 -0.00105 -0.00347 0.96876 D48 3.06492 -0.00001 -0.00280 -0.00150 -0.00431 3.06061 D49 -1.12782 -0.00002 -0.00267 -0.00141 -0.00408 -1.13190 D50 -1.07450 0.00002 -0.00296 -0.00012 -0.00309 -1.07759 D51 1.01819 0.00003 -0.00335 -0.00058 -0.00393 1.01426 D52 3.10864 0.00002 -0.00321 -0.00049 -0.00370 3.10494 D53 1.24234 -0.00003 -0.00365 -0.01452 -0.01817 1.22416 D54 -1.87912 -0.00003 -0.00317 -0.01609 -0.01926 -1.89838 D55 -2.88584 -0.00004 -0.00626 -0.01588 -0.02214 -2.90798 D56 0.27589 -0.00004 -0.00578 -0.01745 -0.02323 0.25266 D57 -0.81258 0.00004 -0.00492 -0.01596 -0.02088 -0.83346 D58 2.34914 0.00004 -0.00444 -0.01753 -0.02197 2.32718 D59 -3.12231 0.00001 0.00052 -0.00127 -0.00075 -3.12305 D60 0.02357 0.00000 0.00029 -0.00135 -0.00107 0.02251 D61 0.00020 0.00001 0.00007 0.00022 0.00029 0.00049 D62 -3.13711 0.00000 -0.00017 0.00013 -0.00003 -3.13714 D63 3.11988 0.00000 -0.00056 0.00152 0.00097 3.12085 D64 -0.02271 -0.00001 -0.00052 0.00165 0.00113 -0.02159 D65 -0.00221 -0.00001 -0.00009 0.00001 -0.00008 -0.00229 D66 3.13838 -0.00001 -0.00005 0.00014 0.00008 3.13846 D67 0.00128 0.00000 -0.00005 -0.00010 -0.00015 0.00114 D68 -3.13818 -0.00001 -0.00007 -0.00010 -0.00018 -3.13836 D69 3.13864 0.00001 0.00019 -0.00001 0.00017 3.13881 D70 -0.00082 0.00001 0.00016 -0.00002 0.00014 -0.00068 D71 -0.00078 0.00000 0.00004 -0.00025 -0.00022 -0.00099 D72 -3.14152 0.00000 -0.00009 0.00019 0.00009 -3.14143 D73 3.13868 0.00000 0.00006 -0.00025 -0.00019 3.13850 D74 -0.00206 0.00000 -0.00007 0.00019 0.00012 -0.00194 D75 -0.00120 0.00001 -0.00005 0.00047 0.00042 -0.00077 D76 -3.14115 0.00000 -0.00003 0.00014 0.00010 -3.14104 D77 3.13954 0.00000 0.00008 0.00003 0.00011 3.13966 D78 -0.00040 0.00000 0.00010 -0.00030 -0.00020 -0.00061 D79 0.00275 0.00000 0.00008 -0.00036 -0.00028 0.00248 D80 -3.13785 0.00000 0.00005 -0.00048 -0.00043 -3.13829 D81 -3.14048 0.00000 0.00006 -0.00002 0.00004 -3.14044 D82 0.00210 0.00000 0.00003 -0.00014 -0.00012 0.00198 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.100342 0.001800 NO RMS Displacement 0.026314 0.001200 NO Predicted change in Energy=-8.491243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482137 0.524134 -0.210933 2 6 0 1.699750 0.517247 0.348094 3 6 0 2.148334 0.337986 1.789285 4 1 0 3.125008 0.844566 1.843252 5 6 0 2.390963 -1.150568 2.133412 6 1 0 3.065761 -1.620530 1.406949 7 1 0 2.841064 -1.264402 3.127270 8 1 0 1.452517 -1.716282 2.119163 9 14 0 1.260848 1.285974 3.218427 10 6 0 -0.159409 0.350266 4.063913 11 1 0 -0.364819 0.798368 5.043668 12 1 0 -1.088580 0.399911 3.487912 13 1 0 0.073842 -0.708156 4.228019 14 6 0 0.652018 2.973622 2.613109 15 1 0 0.212410 3.547598 3.437373 16 1 0 1.469859 3.570889 2.193137 17 1 0 -0.106448 2.864981 1.830481 18 6 0 2.616640 1.561264 4.523632 19 6 0 3.668494 2.465618 4.279436 20 6 0 4.688683 2.672127 5.208445 21 6 0 4.683821 1.971793 6.416550 22 6 0 3.654304 1.069466 6.685040 23 6 0 2.636127 0.871240 5.749263 24 1 0 1.843774 0.164526 5.984555 25 1 0 3.642426 0.520301 7.623445 26 1 0 5.476690 2.129758 7.143305 27 1 0 5.485507 3.379558 4.991833 28 1 0 3.694198 3.026154 3.346298 29 6 0 -0.851925 0.261854 0.428260 30 1 0 -1.483956 1.161389 0.436653 31 1 0 -1.402624 -0.498128 -0.141716 32 1 0 -0.762293 -0.099954 1.453856 33 1 0 0.440823 0.696360 -1.287460 34 1 0 2.528643 0.687714 -0.342468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339829 0.000000 3 C 2.609930 1.519997 0.000000 4 H 3.362606 2.091410 1.101557 0.000000 5 C 3.456038 2.539044 1.546961 2.145595 0.000000 6 H 3.727229 2.749045 2.196278 2.504110 1.097253 7 H 4.461726 3.492949 2.199484 2.485371 1.096951 8 H 3.374974 2.861199 2.193855 3.071041 1.095863 9 Si 3.598236 3.003729 1.930999 2.358185 2.896749 10 C 4.326213 4.158325 3.240333 3.995380 3.533233 11 H 5.329481 5.137109 4.137499 4.735366 4.456712 12 H 4.020452 4.200834 3.656060 4.544991 4.043003 13 H 4.624882 4.381667 3.368286 4.172250 3.154703 14 C 3.742201 3.501688 3.140736 3.352796 4.501443 15 H 4.745969 4.575899 4.094582 4.281452 5.340334 16 H 4.004731 3.575159 3.327925 3.208548 4.810838 17 H 3.161229 3.312353 3.386952 3.811109 4.738509 18 C 5.296022 4.400656 3.031893 2.820732 3.621894 19 C 5.838291 4.809111 3.610894 2.976269 4.394804 20 C 7.188780 6.099199 4.857185 4.136373 5.417411 21 C 7.979561 6.917119 5.523550 4.961410 5.775085 22 C 7.610156 6.654481 5.174112 4.875822 5.219377 23 C 6.346975 5.493153 4.025385 3.936576 4.149962 24 H 6.353538 5.649323 4.209886 4.387984 4.106116 25 H 8.447776 7.530254 6.025195 5.812357 5.873535 26 H 9.033737 7.939796 6.553925 5.939081 6.736563 27 H 7.762469 6.639961 5.535720 4.680993 6.186179 28 H 5.406602 4.388812 3.469904 2.709696 4.540322 29 C 1.502357 2.565677 3.295411 4.261191 3.926678 30 H 2.165868 3.249423 3.962465 4.829229 4.820699 31 H 2.145259 3.300853 4.127609 5.122732 4.471375 32 H 2.170164 2.768628 2.962440 4.019310 3.392435 33 H 1.090999 2.071718 3.537002 4.126521 4.349317 34 H 2.057243 1.092245 2.193471 2.271041 3.086782 6 7 8 9 10 6 H 0.000000 7 H 1.771107 0.000000 8 H 1.766062 1.774412 0.000000 9 Si 3.871295 3.001634 3.202913 0.000000 10 C 4.620088 3.533736 3.263583 1.899349 0.000000 11 H 5.553888 4.266766 4.263672 2.492400 1.096772 12 H 5.066669 4.282768 3.578954 2.525380 1.094350 13 H 4.212177 3.029616 2.713730 2.530773 1.096172 14 C 5.327964 4.797617 4.783302 1.893473 3.105679 15 H 6.242897 5.491933 5.566324 2.502419 3.279288 16 H 5.487789 5.112030 5.287717 2.513115 4.065309 17 H 5.510181 5.236535 4.847853 2.507820 3.363750 18 C 4.476520 3.159839 4.228352 1.901977 3.063382 19 C 5.031011 3.990636 5.202463 2.883411 4.378813 20 C 5.959207 4.820918 6.266942 4.199005 5.495906 21 C 6.373304 4.968710 6.520027 4.734457 5.623266 22 C 5.953210 4.331977 5.784072 4.218165 4.683157 23 C 5.024857 3.387891 4.612355 2.910073 3.305577 24 H 5.063018 3.346715 4.316454 3.041202 2.781386 25 H 6.600039 4.903359 6.332070 5.065802 5.210866 26 H 7.265192 5.881784 7.498533 5.821509 6.664447 27 H 6.611160 5.660038 7.105267 5.037440 6.473231 28 H 5.074217 4.380032 5.387179 2.994290 4.746118 29 C 4.455273 4.822062 3.476007 3.646596 3.702076 30 H 5.420375 5.641780 4.442375 3.909954 3.945803 31 H 4.860516 5.411316 3.840222 4.644100 4.466842 32 H 4.119265 4.140101 2.821442 3.021193 2.716352 33 H 4.417931 5.394032 4.295282 4.617694 5.396040 34 H 2.945666 3.993426 3.605118 3.826904 5.172590 11 12 13 14 15 11 H 0.000000 12 H 1.761527 0.000000 13 H 1.768423 1.768275 0.000000 14 C 3.416622 3.227840 4.061737 0.000000 15 H 3.235991 3.406327 4.330792 1.096410 0.000000 16 H 4.379320 4.275179 4.939619 1.096344 1.769137 17 H 3.829128 3.128615 4.306739 1.095254 1.774750 18 C 3.121146 4.018721 3.421034 3.082952 3.302393 19 C 4.430732 5.246276 4.795519 3.483366 3.718099 20 C 5.392217 6.442047 5.803818 4.808464 4.892868 21 C 5.361949 6.660957 5.764000 5.632518 5.599300 22 C 4.349822 5.758896 4.692185 5.405567 5.341826 23 C 3.083643 4.382842 3.372533 4.265227 4.287438 24 H 2.482923 3.858411 2.641903 4.547301 4.538134 25 H 4.773948 6.284866 5.076693 6.329675 6.201026 26 H 6.348567 7.710839 6.763387 6.671750 6.592180 27 H 6.394649 7.372835 6.824875 5.402381 5.500012 28 H 4.931503 5.458221 5.275365 3.129726 3.521796 29 C 4.671950 3.071894 4.029408 3.793296 4.580795 30 H 4.754875 3.169597 4.505151 3.547328 4.192371 31 H 5.444828 3.752239 4.617212 4.885045 5.637917 32 H 3.721790 2.119838 2.960577 3.576452 4.264859 33 H 6.382996 5.023059 5.703319 4.521611 5.523203 34 H 6.115132 5.276262 5.372509 4.181212 5.275516 16 17 18 19 20 16 H 0.000000 17 H 1.764815 0.000000 18 C 3.284038 4.045733 0.000000 19 C 3.226184 4.517417 1.408504 0.000000 20 C 4.501187 5.868655 2.448743 1.395166 0.000000 21 C 5.542912 6.691524 2.832827 2.417025 1.396428 22 C 5.586243 6.397959 2.447508 2.781434 2.412218 23 C 4.614577 5.182044 1.406657 2.401711 2.783642 24 H 5.110575 5.324674 2.163908 3.395889 3.870907 25 H 6.596543 7.287662 3.427051 3.868764 3.399593 26 H 6.529603 7.741969 3.919918 3.403546 2.158427 27 H 4.898442 6.444292 3.428673 2.155071 1.087339 28 H 2.564021 4.094947 2.166367 1.088856 2.140543 29 C 4.410803 3.049300 5.521909 6.334218 7.704409 30 H 4.197136 2.596635 5.803291 6.558638 7.946936 31 H 5.500873 4.108544 6.493155 7.351640 8.705100 32 H 4.359373 3.059872 4.858021 5.847900 7.175968 33 H 4.629944 3.837183 6.265064 6.673714 8.009041 34 H 3.982840 4.050421 4.944670 5.081555 6.278240 21 22 23 24 25 21 C 0.000000 22 C 1.395058 0.000000 23 C 2.418582 1.397017 0.000000 24 H 3.393921 2.141872 1.087488 0.000000 25 H 2.155905 1.087348 2.156004 2.459204 0.000000 26 H 1.087091 2.157618 3.405293 4.289862 2.487048 27 H 2.157387 3.399526 3.870959 4.958240 4.300892 28 H 3.393740 3.870067 3.396676 4.309685 4.957415 29 C 8.332346 7.752782 6.391473 6.176462 8.487441 30 H 8.628870 8.090272 6.729271 6.545742 8.851031 31 H 9.282035 8.639125 7.272573 6.964870 9.315978 32 H 7.653798 6.945442 5.562643 5.233428 7.605925 33 H 8.887155 8.603861 7.373290 7.425181 9.470241 34 H 7.209576 7.127322 6.095443 6.385452 8.045142 26 27 28 29 30 26 H 0.000000 27 H 2.488154 0.000000 28 H 4.289296 2.457939 0.000000 29 C 9.414471 8.408883 6.068240 0.000000 30 H 9.714294 8.616458 6.225485 1.099407 0.000000 31 H 10.358682 9.425292 7.110866 1.098051 1.759296 32 H 8.733061 7.978677 5.763177 1.091231 1.773833 33 H 9.924333 8.489871 6.122426 2.191731 2.625565 34 H 8.173572 6.666621 4.520378 3.493367 4.114894 31 32 33 34 31 H 0.000000 32 H 1.764771 0.000000 33 H 2.477464 3.097808 0.000000 34 H 4.111129 3.831117 2.291741 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1853775 0.3330839 0.3275237 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4498654495 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.001798 -0.002327 0.001095 Rot= 1.000000 -0.000042 -0.000078 -0.000377 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) = -796.931180649 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 0.000226568 -0.003817456 -0.000551931 2 6 -0.000089181 0.005355346 0.000703548 3 6 -0.001725114 0.001491119 0.000729893 4 1 0.001602286 -0.003003477 -0.000877335 5 6 -0.000053309 -0.000079755 0.000033295 6 1 0.000007688 0.000000843 0.000010924 7 1 -0.000000314 0.000013863 0.000004096 8 1 0.000000513 -0.000029781 0.000009344 9 14 0.000010269 -0.000013843 -0.000035904 10 6 0.000076149 0.000046118 -0.000022975 11 1 -0.000016159 -0.000017935 0.000001954 12 1 -0.000022308 -0.000026788 -0.000020859 13 1 -0.000008705 -0.000017152 0.000014375 14 6 -0.000033072 0.000030961 -0.000051508 15 1 0.000003465 -0.000002323 0.000002306 16 1 0.000002849 -0.000010849 0.000007556 17 1 0.000022002 -0.000012537 0.000008714 18 6 0.000013198 -0.000037236 0.000019607 19 6 0.000024810 0.000024163 0.000018386 20 6 -0.000022457 0.000012946 -0.000028680 21 6 -0.000034527 -0.000022296 0.000041255 22 6 0.000046692 0.000016522 0.000022426 23 6 -0.000020325 0.000016496 -0.000044369 24 1 -0.000014802 -0.000011948 0.000002977 25 1 -0.000022120 -0.000008670 -0.000000488 26 1 -0.000002072 0.000002144 0.000000571 27 1 -0.000000626 -0.000002534 0.000007294 28 1 -0.000001903 -0.000005926 0.000001668 29 6 0.000013545 -0.000010428 0.000002049 30 1 -0.000002276 0.000016280 0.000002143 31 1 0.000001724 0.000006189 -0.000000534 32 1 -0.000010835 0.000051258 -0.000034012 33 1 0.000015889 -0.000009205 0.000011385 34 1 0.000012460 0.000055891 0.000012829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005355346 RMS 0.000781247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750700 RMS 0.000333369 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= -1.01D-05 DEPred=-8.49D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 1.3945D+00 2.9003D-01 Trust test= 1.19D+00 RLast= 9.67D-02 DXMaxT set to 8.29D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00046 0.00106 0.00151 0.00182 0.00250 Eigenvalues --- 0.00369 0.00813 0.01293 0.01935 0.02011 Eigenvalues --- 0.02095 0.02139 0.02166 0.02265 0.02362 Eigenvalues --- 0.02378 0.02495 0.02614 0.02770 0.03044 Eigenvalues --- 0.03341 0.03475 0.03759 0.04362 0.04551 Eigenvalues --- 0.05037 0.05093 0.05284 0.05398 0.05428 Eigenvalues --- 0.06755 0.07110 0.08057 0.09275 0.11663 Eigenvalues --- 0.12121 0.12759 0.12808 0.13183 0.13709 Eigenvalues --- 0.14090 0.14620 0.14740 0.15024 0.15219 Eigenvalues --- 0.15559 0.15852 0.15902 0.15992 0.16043 Eigenvalues --- 0.16083 0.16327 0.16462 0.16558 0.16978 Eigenvalues --- 0.17587 0.18651 0.18761 0.19717 0.20010 Eigenvalues --- 0.20222 0.21972 0.21994 0.23173 0.27999 Eigenvalues --- 0.28928 0.32609 0.33475 0.33712 0.33820 Eigenvalues --- 0.33900 0.33974 0.34050 0.34055 0.34100 Eigenvalues --- 0.34248 0.34337 0.34405 0.34525 0.34628 Eigenvalues --- 0.34733 0.34961 0.35111 0.35129 0.35141 Eigenvalues --- 0.35159 0.35227 0.36521 0.41288 0.41493 Eigenvalues --- 0.41673 0.45487 0.45723 0.46653 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: 4 3 2 RFO step: Lambda=-9.60069654D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18994 -0.18701 -0.00293 Iteration 1 RMS(Cart)= 0.00887587 RMS(Int)= 0.00002147 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53191 0.00002 0.00001 0.00001 0.00002 2.53193 R2 2.83904 0.00000 -0.00001 -0.00015 -0.00016 2.83889 R3 2.06169 -0.00002 0.00000 -0.00002 -0.00002 2.06167 R4 2.87238 0.00000 -0.00007 -0.00010 -0.00017 2.87221 R5 2.06404 0.00001 0.00000 0.00005 0.00005 2.06409 R6 2.08164 -0.00001 -0.00002 -0.00006 -0.00009 2.08155 R7 2.92333 0.00009 0.00006 0.00040 0.00047 2.92380 R8 3.64906 -0.00010 0.00003 -0.00031 -0.00028 3.64878 R9 2.07351 0.00000 0.00001 0.00001 0.00002 2.07353 R10 2.07294 0.00000 0.00004 0.00000 0.00004 2.07298 R11 2.07088 0.00002 -0.00004 0.00003 -0.00001 2.07087 R12 3.58925 -0.00002 -0.00012 -0.00009 -0.00021 3.58904 R13 3.57815 0.00001 0.00000 0.00004 0.00005 3.57819 R14 3.59422 0.00001 -0.00004 0.00001 -0.00003 3.59418 R15 2.07260 0.00000 0.00004 0.00000 0.00005 2.07265 R16 2.06802 0.00003 0.00000 0.00010 0.00009 2.06812 R17 2.07146 0.00002 -0.00001 0.00007 0.00006 2.07152 R18 2.07191 0.00000 0.00000 -0.00001 -0.00001 2.07190 R19 2.07179 -0.00001 0.00000 -0.00002 -0.00002 2.07177 R20 2.06973 -0.00002 0.00001 -0.00013 -0.00012 2.06961 R21 2.66169 0.00001 0.00001 0.00006 0.00007 2.66176 R22 2.65820 -0.00003 -0.00001 -0.00006 -0.00007 2.65813 R23 2.63648 -0.00001 -0.00001 -0.00005 -0.00007 2.63641 R24 2.05764 0.00000 0.00001 0.00000 0.00001 2.05765 R25 2.63887 0.00003 0.00001 0.00009 0.00010 2.63897 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63628 -0.00002 0.00000 -0.00008 -0.00009 2.63619 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63998 0.00002 0.00000 0.00008 0.00008 2.64006 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05506 0.00002 -0.00002 0.00003 0.00001 2.05506 R32 2.07758 0.00002 -0.00001 0.00000 0.00000 2.07758 R33 2.07502 -0.00001 0.00000 0.00006 0.00005 2.07507 R34 2.06213 -0.00005 0.00000 -0.00016 -0.00016 2.06197 A1 2.25050 0.00005 0.00013 0.00076 0.00089 2.25139 A2 2.03412 -0.00003 -0.00003 -0.00033 -0.00037 2.03376 A3 1.99736 -0.00002 -0.00006 -0.00038 -0.00044 1.99692 A4 2.29750 0.00007 0.00018 0.00081 0.00100 2.29850 A5 2.00983 0.00000 0.00002 -0.00026 -0.00025 2.00959 A6 1.97567 -0.00004 -0.00018 -0.00053 -0.00072 1.97495 A7 1.82749 0.00000 0.00007 -0.00005 0.00001 1.82750 A8 1.95055 -0.00027 0.00004 -0.00048 -0.00044 1.95011 A9 2.10389 0.00035 -0.00012 0.00120 0.00108 2.10496 A10 1.86769 -0.00096 -0.00006 -0.00012 -0.00018 1.86751 A11 1.71678 0.00094 0.00055 0.00054 0.00109 1.71787 A12 1.96042 -0.00011 -0.00035 -0.00099 -0.00134 1.95909 A13 1.94047 0.00000 -0.00002 -0.00005 -0.00007 1.94040 A14 1.94524 -0.00003 -0.00001 -0.00012 -0.00012 1.94512 A15 1.93856 0.00004 0.00008 0.00011 0.00018 1.93875 A16 1.87870 0.00001 -0.00005 -0.00012 -0.00017 1.87854 A17 1.87228 -0.00001 0.00000 0.00015 0.00015 1.87243 A18 1.88556 -0.00001 -0.00001 0.00004 0.00003 1.88558 A19 2.01669 -0.00004 -0.00061 -0.00114 -0.00175 2.01494 A20 1.92703 0.00001 0.00036 0.00081 0.00118 1.92821 A21 1.82485 0.00001 0.00016 0.00001 0.00017 1.82502 A22 1.91874 0.00002 0.00028 0.00065 0.00094 1.91968 A23 1.87429 -0.00001 -0.00020 -0.00048 -0.00068 1.87362 A24 1.89608 0.00002 0.00000 0.00012 0.00012 1.89620 A25 1.91391 0.00003 -0.00010 0.00026 0.00016 1.91407 A26 1.95870 0.00001 0.00047 0.00074 0.00122 1.95992 A27 1.96406 0.00001 -0.00019 -0.00034 -0.00053 1.96353 A28 1.86778 -0.00001 -0.00019 -0.00006 -0.00024 1.86753 A29 1.87613 -0.00002 -0.00002 -0.00020 -0.00022 1.87591 A30 1.87892 -0.00002 0.00001 -0.00045 -0.00044 1.87848 A31 1.93391 0.00000 0.00000 0.00000 0.00000 1.93391 A32 1.94783 -0.00001 -0.00018 -0.00025 -0.00043 1.94739 A33 1.94195 -0.00002 0.00011 0.00007 0.00018 1.94214 A34 1.87747 0.00001 -0.00003 0.00009 0.00006 1.87753 A35 1.88753 0.00001 0.00003 0.00010 0.00013 1.88766 A36 1.87224 0.00001 0.00007 0.00000 0.00007 1.87232 A37 2.10168 0.00004 -0.00011 0.00034 0.00023 2.10191 A38 2.13743 -0.00004 0.00012 -0.00032 -0.00020 2.13723 A39 2.04393 0.00000 0.00000 -0.00002 -0.00003 2.04390 A40 2.12429 -0.00001 0.00001 -0.00003 -0.00002 2.12428 A41 2.09063 0.00000 0.00001 0.00003 0.00004 2.09067 A42 2.06825 0.00001 -0.00002 0.00000 -0.00002 2.06823 A43 2.09358 0.00000 -0.00001 0.00005 0.00004 2.09362 A44 2.09383 0.00000 -0.00001 0.00000 -0.00001 2.09382 A45 2.09577 0.00000 0.00002 -0.00005 -0.00003 2.09574 A46 2.08686 0.00000 0.00000 -0.00002 -0.00002 2.08683 A47 2.09782 -0.00001 0.00000 -0.00008 -0.00008 2.09774 A48 2.09851 0.00001 0.00000 0.00010 0.00010 2.09861 A49 2.09522 -0.00001 0.00000 -0.00003 -0.00002 2.09519 A50 2.09535 0.00002 0.00000 0.00017 0.00017 2.09552 A51 2.09262 -0.00001 0.00000 -0.00014 -0.00015 2.09247 A52 2.12249 0.00001 0.00000 0.00005 0.00005 2.12254 A53 2.09117 0.00000 -0.00002 0.00001 -0.00001 2.09117 A54 2.06952 -0.00001 0.00002 -0.00006 -0.00004 2.06948 A55 1.95077 -0.00001 -0.00008 -0.00043 -0.00051 1.95025 A56 1.92338 0.00002 0.00012 0.00025 0.00037 1.92375 A57 1.96580 0.00001 0.00004 0.00032 0.00036 1.96616 A58 1.85661 0.00000 0.00003 -0.00007 -0.00004 1.85656 A59 1.88738 -0.00002 -0.00009 -0.00017 -0.00026 1.88713 A60 1.87504 0.00001 -0.00001 0.00009 0.00008 1.87512 D1 -0.07682 0.00078 0.00143 0.00264 0.00407 -0.07275 D2 3.08667 -0.00064 0.00058 0.00148 0.00207 3.08874 D3 3.12064 0.00075 0.00070 0.00146 0.00215 3.12280 D4 0.00095 -0.00067 -0.00015 0.00030 0.00015 0.00110 D5 1.98446 -0.00002 -0.00005 0.00567 0.00562 1.99008 D6 -2.23813 -0.00002 0.00001 0.00547 0.00548 -2.23265 D7 -0.14460 0.00001 0.00010 0.00598 0.00607 -0.13853 D8 -1.21203 0.00001 0.00067 0.00683 0.00750 -1.20453 D9 0.84856 0.00001 0.00073 0.00663 0.00737 0.85593 D10 2.94209 0.00004 0.00082 0.00714 0.00796 2.95005 D11 -2.70526 -0.00275 0.00000 0.00000 0.00000 -2.70526 D12 1.56216 -0.00149 0.00001 0.00040 0.00041 1.56257 D13 -0.79868 -0.00140 0.00068 0.00122 0.00190 -0.79678 D14 0.41476 -0.00135 0.00084 0.00114 0.00198 0.41674 D15 -1.60100 -0.00009 0.00085 0.00154 0.00239 -1.59861 D16 2.32134 0.00000 0.00152 0.00236 0.00388 2.32522 D17 0.91269 -0.00027 0.00058 -0.00019 0.00039 0.91308 D18 3.00881 -0.00028 0.00051 -0.00046 0.00005 3.00886 D19 -1.17085 -0.00028 0.00054 -0.00042 0.00013 -1.17072 D20 -1.07834 0.00042 0.00052 0.00019 0.00070 -1.07763 D21 1.01778 0.00041 0.00044 -0.00008 0.00036 1.01814 D22 3.12131 0.00041 0.00048 -0.00004 0.00044 3.12175 D23 -2.94344 -0.00013 0.00006 0.00006 0.00012 -2.94332 D24 -0.84732 -0.00014 -0.00001 -0.00021 -0.00022 -0.84754 D25 1.25621 -0.00014 0.00002 -0.00017 -0.00015 1.25607 D26 1.62271 -0.00030 0.00399 0.00308 0.00706 1.62977 D27 -0.56817 -0.00031 0.00378 0.00240 0.00618 -0.56199 D28 -2.60452 -0.00034 0.00351 0.00187 0.00538 -2.59914 D29 -2.69479 0.00050 0.00440 0.00388 0.00828 -2.68651 D30 1.39752 0.00049 0.00419 0.00320 0.00740 1.40492 D31 -0.63883 0.00046 0.00393 0.00267 0.00660 -0.63223 D32 -0.73416 -0.00015 0.00450 0.00369 0.00819 -0.72597 D33 -2.92504 -0.00015 0.00429 0.00302 0.00731 -2.91773 D34 1.32180 -0.00018 0.00402 0.00249 0.00651 1.32831 D35 2.80768 -0.00001 0.00246 0.00488 0.00734 2.81502 D36 -1.40216 0.00001 0.00246 0.00545 0.00791 -1.39425 D37 0.72042 0.00000 0.00267 0.00517 0.00784 0.72826 D38 -1.28038 -0.00001 0.00271 0.00564 0.00835 -1.27203 D39 0.79296 0.00000 0.00271 0.00621 0.00892 0.80188 D40 2.91554 -0.00001 0.00293 0.00593 0.00885 2.92440 D41 0.77950 0.00002 0.00276 0.00586 0.00861 0.78812 D42 2.85284 0.00003 0.00276 0.00643 0.00919 2.86203 D43 -1.30776 0.00002 0.00297 0.00615 0.00912 -1.29864 D44 -3.06920 -0.00001 -0.00095 0.00081 -0.00014 -3.06933 D45 -0.97735 -0.00002 -0.00110 0.00075 -0.00035 -0.97770 D46 1.11333 -0.00002 -0.00106 0.00064 -0.00042 1.11290 D47 0.96876 0.00001 -0.00064 0.00119 0.00055 0.96931 D48 3.06061 0.00001 -0.00079 0.00113 0.00034 3.06095 D49 -1.13190 0.00001 -0.00075 0.00101 0.00026 -1.13164 D50 -1.07759 0.00000 -0.00056 0.00133 0.00077 -1.07683 D51 1.01426 0.00000 -0.00072 0.00127 0.00055 1.01481 D52 3.10494 0.00000 -0.00068 0.00115 0.00048 3.10541 D53 1.22416 0.00003 -0.00342 0.00414 0.00072 1.22488 D54 -1.89838 0.00003 -0.00363 0.00420 0.00057 -1.89781 D55 -2.90798 -0.00002 -0.00415 0.00256 -0.00159 -2.90957 D56 0.25266 -0.00002 -0.00436 0.00263 -0.00173 0.25092 D57 -0.83346 0.00001 -0.00392 0.00313 -0.00079 -0.83426 D58 2.32718 0.00001 -0.00413 0.00320 -0.00094 2.32624 D59 -3.12305 0.00000 -0.00015 0.00008 -0.00007 -3.12312 D60 0.02251 0.00000 -0.00021 -0.00006 -0.00027 0.02224 D61 0.00049 0.00000 0.00005 0.00001 0.00007 0.00055 D62 -3.13714 0.00000 0.00000 -0.00013 -0.00013 -3.13727 D63 3.12085 0.00000 0.00019 -0.00016 0.00003 3.12088 D64 -0.02159 0.00000 0.00022 -0.00013 0.00009 -0.02150 D65 -0.00229 0.00000 -0.00001 -0.00009 -0.00011 -0.00240 D66 3.13846 0.00000 0.00002 -0.00007 -0.00006 3.13840 D67 0.00114 0.00000 -0.00003 0.00001 -0.00002 0.00112 D68 -3.13836 0.00000 -0.00003 -0.00016 -0.00020 -3.13856 D69 3.13881 0.00000 0.00003 0.00015 0.00018 3.13900 D70 -0.00068 0.00000 0.00002 -0.00003 0.00000 -0.00068 D71 -0.00099 0.00000 -0.00004 0.00005 0.00001 -0.00099 D72 -3.14143 0.00000 0.00002 -0.00015 -0.00013 -3.14156 D73 3.13850 0.00000 -0.00004 0.00022 0.00019 3.13869 D74 -0.00194 0.00000 0.00002 0.00003 0.00005 -0.00188 D75 -0.00077 0.00000 0.00008 -0.00013 -0.00005 -0.00082 D76 -3.14104 0.00000 0.00002 -0.00003 -0.00001 -3.14106 D77 3.13966 0.00000 0.00002 0.00007 0.00009 3.13975 D78 -0.00061 0.00000 -0.00004 0.00016 0.00012 -0.00049 D79 0.00248 0.00000 -0.00005 0.00016 0.00010 0.00258 D80 -3.13829 0.00000 -0.00008 0.00013 0.00005 -3.13824 D81 -3.14044 0.00000 0.00001 0.00006 0.00007 -3.14037 D82 0.00198 0.00000 -0.00002 0.00004 0.00002 0.00200 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.043628 0.001800 NO RMS Displacement 0.008880 0.001200 NO Predicted change in Energy=-1.254230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487146 0.527768 -0.213500 2 6 0 1.702991 0.515446 0.349295 3 6 0 2.147737 0.334173 1.791331 4 1 0 3.126406 0.836557 1.847415 5 6 0 2.383724 -1.155790 2.135096 6 1 0 3.058507 -1.627827 1.409952 7 1 0 2.831219 -1.271905 3.129890 8 1 0 1.443182 -1.717930 2.118429 9 14 0 1.260591 1.282469 3.220281 10 6 0 -0.154935 0.342077 4.068253 11 1 0 -0.365966 0.794714 5.044752 12 1 0 -1.083562 0.380323 3.490413 13 1 0 0.086128 -0.713450 4.239745 14 6 0 0.646636 2.968434 2.615367 15 1 0 0.207230 3.541729 3.440204 16 1 0 1.462613 3.567170 2.193888 17 1 0 -0.112803 2.857871 1.834043 18 6 0 2.617237 1.561311 4.523819 19 6 0 3.667191 2.467532 4.278159 20 6 0 4.687757 2.676506 5.206148 21 6 0 4.685284 1.976890 6.414738 22 6 0 3.657738 1.072815 6.684659 23 6 0 2.639082 0.872156 5.749857 24 1 0 1.848247 0.164121 5.986303 25 1 0 3.647556 0.524106 7.623352 26 1 0 5.478593 2.136771 7.140593 27 1 0 5.483155 3.385174 4.988351 28 1 0 3.691158 3.027438 3.344589 29 6 0 -0.850963 0.276128 0.421300 30 1 0 -1.479074 1.178438 0.418717 31 1 0 -1.402243 -0.486403 -0.144752 32 1 0 -0.768162 -0.076867 1.450444 33 1 0 0.450454 0.698272 -1.290458 34 1 0 2.534729 0.680427 -0.339212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339839 0.000000 3 C 2.610439 1.519910 0.000000 4 H 3.362799 2.091312 1.101511 0.000000 5 C 3.456484 2.538801 1.547209 2.145642 0.000000 6 H 3.727477 2.748824 2.196451 2.503831 1.097262 7 H 4.462259 3.492739 2.199631 2.485455 1.096973 8 H 3.375656 2.860997 2.194201 3.071172 1.095856 9 Si 3.599811 3.004430 1.930852 2.358996 2.895542 10 C 4.333607 4.160840 3.238323 3.992973 3.524981 11 H 5.333692 5.138666 4.137095 4.735122 4.453242 12 H 4.025895 4.201161 3.651069 4.542183 4.027233 13 H 4.640348 4.388625 3.367860 4.167620 3.147088 14 C 3.739622 3.502587 3.141921 3.359153 4.500817 15 H 4.744667 4.577052 4.095457 4.286785 5.339206 16 H 3.998127 3.573978 3.329221 3.216287 4.812302 17 H 3.159391 3.314896 3.388350 3.818163 4.736323 18 C 5.296007 4.399582 3.031961 2.819159 3.625350 19 C 5.835270 4.806734 3.611685 2.976751 4.400962 20 C 7.185735 6.096559 4.857901 4.135737 5.424612 21 C 7.978587 6.915164 5.523907 4.958921 5.781539 22 C 7.611460 6.653460 5.174007 4.872069 5.223822 23 C 6.349099 5.492684 4.025018 3.932913 4.152622 24 H 6.357860 5.649812 4.209085 4.383634 4.106177 25 H 8.450115 7.529496 6.024782 5.807811 5.877098 26 H 9.032503 7.937606 6.554278 5.936419 6.743454 27 H 7.757844 6.636703 5.536656 4.681367 6.194182 28 H 5.401300 4.385738 3.471085 2.713012 4.546609 29 C 1.502274 2.566152 3.297356 4.262317 3.930736 30 H 2.165430 3.251140 3.968704 4.834099 4.828642 31 H 2.145473 3.300039 4.126030 5.121290 4.469824 32 H 2.170274 2.769469 2.964393 4.019899 3.401060 33 H 1.090989 2.071488 3.537056 4.126268 4.348505 34 H 2.057111 1.092269 2.192913 2.270638 3.084914 6 7 8 9 10 6 H 0.000000 7 H 1.771024 0.000000 8 H 1.766163 1.774441 0.000000 9 Si 3.870351 2.999978 3.201533 0.000000 10 C 4.612298 3.521729 3.255675 1.899239 0.000000 11 H 5.550450 4.261409 4.260254 2.492447 1.096798 12 H 5.051507 4.264428 3.559416 2.526241 1.094399 13 H 4.204623 3.013167 2.711191 2.530289 1.096202 14 C 5.328767 4.797667 4.779481 1.893499 3.106629 15 H 6.243077 5.491146 5.562255 2.502437 3.280759 16 H 5.490849 5.115254 5.285674 2.512798 4.065825 17 H 5.509859 5.234647 4.841479 2.507939 3.364920 18 C 4.479005 3.164797 4.232934 1.901960 3.062517 19 C 5.036772 4.000094 5.208526 2.883610 4.378386 20 C 5.965974 4.831928 6.274739 4.199104 5.495091 21 C 6.378736 4.978197 6.528491 4.734480 5.621951 22 C 5.956096 4.337883 5.791630 4.218078 4.681456 23 C 5.025993 3.390890 4.618007 2.909871 3.303832 24 H 5.061501 3.344771 4.320491 3.040875 2.779087 25 H 6.601829 4.907470 6.339572 5.065545 5.208723 26 H 7.271125 5.891807 7.507689 5.821530 6.663095 27 H 6.619218 5.672304 7.113334 5.037608 6.472641 28 H 5.080803 4.389754 5.392159 2.994666 4.746292 29 C 4.459421 4.826109 3.481323 3.647695 3.713363 30 H 5.426538 5.650953 4.451690 3.919866 3.971392 31 H 4.859860 5.409482 3.838630 4.641448 4.471193 32 H 4.129226 4.147794 2.833607 3.015950 2.721118 33 H 4.416434 5.393433 4.294653 4.619997 5.404549 34 H 2.943120 3.991763 3.603275 3.828299 5.174410 11 12 13 14 15 11 H 0.000000 12 H 1.761429 0.000000 13 H 1.768328 1.768054 0.000000 14 C 3.413552 3.233823 4.063132 0.000000 15 H 3.232525 3.415135 4.331337 1.096404 0.000000 16 H 4.376944 4.280184 4.940035 1.096334 1.769163 17 H 3.824835 3.134355 4.310604 1.095189 1.774778 18 C 3.123867 4.019773 3.414930 3.083091 3.302182 19 C 4.433097 5.248490 4.790003 3.484183 3.718521 20 C 5.395119 6.443937 5.796613 4.809160 4.893086 21 C 5.365588 6.661853 5.755064 5.632855 5.599066 22 C 4.353944 5.758705 4.682386 5.405482 5.341163 23 C 3.087635 4.382359 3.363355 4.264885 4.286609 24 H 2.487350 3.856386 2.631664 4.546564 4.536936 25 H 4.778155 6.283736 5.065975 6.329310 6.200049 26 H 6.352365 7.711731 6.754062 6.672116 6.591969 27 H 6.397335 7.375278 6.818140 5.403392 5.500605 28 H 4.933140 5.461358 5.271791 3.131191 3.522981 29 C 4.677655 3.079678 4.054371 3.782227 4.571401 30 H 4.773516 3.198240 4.541955 3.542316 4.190245 31 H 5.444821 3.750626 4.635797 4.873608 5.627447 32 H 3.720278 2.114232 2.985842 3.554231 4.243203 33 H 6.388328 5.031007 5.719164 4.521902 5.524814 34 H 6.116712 5.277133 5.376373 4.186814 5.280937 16 17 18 19 20 16 H 0.000000 17 H 1.764802 0.000000 18 C 3.284083 4.045872 0.000000 19 C 3.227004 4.518232 1.408541 0.000000 20 C 4.502060 5.869357 2.448731 1.395130 0.000000 21 C 5.543480 6.691826 2.832861 2.417067 1.396481 22 C 5.586358 6.397802 2.447550 2.781468 2.412210 23 C 4.614336 5.181653 1.406621 2.401692 2.783589 24 H 5.109977 5.323840 2.163873 3.395882 3.870857 25 H 6.596460 7.287170 3.427019 3.868799 3.399664 26 H 6.530239 7.742297 3.919951 3.403543 2.158428 27 H 4.899684 6.445343 3.428667 2.155033 1.087339 28 H 2.565509 4.096415 2.166429 1.088863 2.140506 29 C 4.396096 3.034159 5.523655 6.331771 7.702857 30 H 4.184590 2.586570 5.811903 6.560572 7.949435 31 H 5.487084 4.094198 6.491911 7.347587 8.701966 32 H 4.336827 3.031391 4.856973 5.843141 7.173104 33 H 4.625550 3.839744 6.264631 6.669871 8.004626 34 H 3.987395 4.058784 4.942857 5.079009 6.274622 21 22 23 24 25 21 C 0.000000 22 C 1.395012 0.000000 23 C 2.418563 1.397061 0.000000 24 H 3.393887 2.141888 1.087492 0.000000 25 H 2.155970 1.087350 2.155955 2.459071 0.000000 26 H 1.087090 2.157635 3.405322 4.289889 2.487256 27 H 2.157416 3.399502 3.870905 4.958190 4.300973 28 H 3.393781 3.870107 3.396677 4.309705 4.957457 29 C 8.334502 7.758399 6.397592 6.186076 8.495158 30 H 8.636499 8.103087 6.743447 6.564901 8.866637 31 H 9.281848 8.641494 7.274916 6.969842 9.320141 32 H 7.655208 6.950350 5.567307 5.241916 7.613444 33 H 8.884745 8.604036 7.374711 7.429023 9.471420 34 H 7.205661 7.123895 6.092981 6.383570 8.041471 26 27 28 29 30 26 H 0.000000 27 H 2.488107 0.000000 28 H 4.289272 2.457882 0.000000 29 C 9.416696 8.405069 6.061863 0.000000 30 H 9.721684 8.615328 6.221803 1.099406 0.000000 31 H 10.358725 9.420539 7.103894 1.098079 1.759289 32 H 8.734983 7.973800 5.754131 1.091145 1.773597 33 H 9.921395 8.483571 6.116440 2.191348 2.622006 34 H 8.169134 6.662718 4.518427 3.493530 4.114983 31 32 33 34 31 H 0.000000 32 H 1.764774 0.000000 33 H 2.479633 3.098130 0.000000 34 H 4.110846 3.832160 2.291155 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849911 0.3329777 0.3274996 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4068040060 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000401 -0.000505 0.000395 Rot= 1.000000 -0.000052 -0.000062 -0.000160 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) = -796.931182241 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 0.000204754 -0.003684354 -0.000535569 2 6 -0.000022589 0.005233232 0.000653016 3 6 -0.001754693 0.001412961 0.000763439 4 1 0.001575539 -0.002981696 -0.000860762 5 6 0.000005450 -0.000018352 -0.000006728 6 1 -0.000001302 -0.000001123 0.000008188 7 1 0.000000587 0.000009466 0.000001698 8 1 0.000001660 -0.000007553 0.000001528 9 14 0.000014378 0.000001204 -0.000023348 10 6 -0.000016576 0.000012377 0.000010597 11 1 -0.000005694 -0.000003977 -0.000005855 12 1 -0.000003903 -0.000012780 -0.000025765 13 1 0.000003218 0.000000526 0.000000320 14 6 -0.000000495 0.000003608 -0.000016680 15 1 -0.000001069 0.000000175 0.000000160 16 1 -0.000001458 -0.000001620 0.000001679 17 1 0.000006631 -0.000001126 0.000008816 18 6 0.000007880 0.000000591 0.000014038 19 6 0.000005916 0.000006270 0.000002721 20 6 -0.000003978 -0.000004189 -0.000000036 21 6 -0.000011861 0.000002215 0.000009893 22 6 -0.000001706 0.000001072 0.000007238 23 6 -0.000009971 0.000004504 -0.000012188 24 1 -0.000008171 -0.000002399 -0.000002249 25 1 -0.000008137 -0.000000449 0.000002491 26 1 -0.000006525 0.000000203 0.000006245 27 1 -0.000003726 0.000002286 0.000010326 28 1 -0.000002228 -0.000004390 0.000003322 29 6 0.000001244 -0.000010611 0.000003896 30 1 0.000009991 0.000004121 -0.000016363 31 1 0.000011544 0.000000362 -0.000005406 32 1 0.000008776 0.000019059 0.000016100 33 1 0.000013254 -0.000000013 -0.000003354 34 1 -0.000006742 0.000020402 -0.000011409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233232 RMS 0.000763735 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 0.002722949 RMS 0.000329450 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= -1.59D-06 DEPred=-1.25D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.3945D+00 1.1417D-01 Trust test= 1.27D+00 RLast= 3.81D-02 DXMaxT set to 8.29D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00041 0.00104 0.00143 0.00167 0.00250 Eigenvalues --- 0.00425 0.00768 0.01293 0.01917 0.02010 Eigenvalues --- 0.02095 0.02139 0.02167 0.02264 0.02362 Eigenvalues --- 0.02377 0.02496 0.02629 0.02759 0.03021 Eigenvalues --- 0.03134 0.03511 0.03664 0.04281 0.04564 Eigenvalues --- 0.05038 0.05072 0.05262 0.05381 0.05411 Eigenvalues --- 0.06754 0.07090 0.08134 0.09289 0.11672 Eigenvalues --- 0.12161 0.12780 0.12878 0.13203 0.13702 Eigenvalues --- 0.14071 0.14706 0.14790 0.15153 0.15292 Eigenvalues --- 0.15601 0.15865 0.15920 0.15993 0.16035 Eigenvalues --- 0.16098 0.16319 0.16421 0.16599 0.17036 Eigenvalues --- 0.17449 0.18641 0.19140 0.19732 0.20013 Eigenvalues --- 0.20441 0.21961 0.21993 0.23163 0.28115 Eigenvalues --- 0.29104 0.32617 0.33481 0.33715 0.33821 Eigenvalues --- 0.33938 0.33984 0.34051 0.34059 0.34101 Eigenvalues --- 0.34260 0.34313 0.34439 0.34530 0.34634 Eigenvalues --- 0.34730 0.34972 0.35114 0.35129 0.35141 Eigenvalues --- 0.35160 0.35222 0.36489 0.41443 0.41592 Eigenvalues --- 0.41998 0.45499 0.45723 0.46655 0.59845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.87323170D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57991 -0.64117 0.11884 -0.05759 Iteration 1 RMS(Cart)= 0.00383734 RMS(Int)= 0.00001281 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53193 -0.00001 0.00001 -0.00003 -0.00001 2.53192 R2 2.83889 -0.00001 -0.00006 -0.00012 -0.00019 2.83870 R3 2.06167 0.00000 -0.00001 0.00003 0.00002 2.06169 R4 2.87221 0.00002 -0.00007 0.00016 0.00008 2.87229 R5 2.06409 0.00000 0.00003 -0.00001 0.00002 2.06411 R6 2.08155 -0.00001 -0.00001 0.00000 -0.00001 2.08154 R7 2.92380 0.00001 0.00021 0.00002 0.00023 2.92403 R8 3.64878 -0.00002 -0.00025 0.00002 -0.00023 3.64855 R9 2.07353 -0.00001 0.00001 -0.00002 -0.00001 2.07352 R10 2.07298 0.00000 -0.00001 0.00002 0.00001 2.07299 R11 2.07087 0.00000 0.00001 -0.00002 -0.00001 2.07086 R12 3.58904 0.00001 -0.00010 0.00009 -0.00001 3.58903 R13 3.57819 0.00000 0.00000 -0.00002 -0.00002 3.57818 R14 3.59418 0.00001 -0.00001 0.00003 0.00002 3.59421 R15 2.07265 0.00000 0.00002 0.00001 0.00003 2.07268 R16 2.06812 0.00001 0.00005 -0.00002 0.00003 2.06815 R17 2.07152 0.00000 0.00004 -0.00001 0.00003 2.07155 R18 2.07190 0.00000 -0.00002 0.00001 -0.00001 2.07190 R19 2.07177 0.00000 -0.00001 -0.00001 -0.00002 2.07175 R20 2.06961 -0.00001 -0.00008 0.00003 -0.00004 2.06957 R21 2.66176 0.00000 0.00003 -0.00003 0.00001 2.66176 R22 2.65813 -0.00001 -0.00002 -0.00001 -0.00003 2.65810 R23 2.63641 0.00000 -0.00002 0.00002 -0.00001 2.63641 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63897 0.00000 0.00004 -0.00001 0.00003 2.63900 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63619 0.00000 -0.00004 0.00001 -0.00003 2.63616 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64006 0.00000 0.00004 -0.00002 0.00002 2.64008 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05506 0.00000 0.00001 -0.00002 -0.00001 2.05506 R32 2.07758 0.00000 0.00000 -0.00002 -0.00002 2.07756 R33 2.07507 0.00000 0.00004 0.00002 0.00005 2.07512 R34 2.06197 0.00001 -0.00005 -0.00004 -0.00009 2.06188 A1 2.25139 -0.00003 0.00055 -0.00018 0.00037 2.25176 A2 2.03376 0.00001 -0.00024 0.00007 -0.00017 2.03359 A3 1.99692 0.00002 -0.00028 0.00013 -0.00015 1.99677 A4 2.29850 -0.00004 0.00055 -0.00007 0.00048 2.29898 A5 2.00959 0.00002 -0.00012 -0.00012 -0.00024 2.00934 A6 1.97495 0.00004 -0.00042 0.00021 -0.00021 1.97474 A7 1.82750 0.00002 -0.00001 -0.00010 -0.00012 1.82738 A8 1.95011 -0.00031 -0.00033 -0.00022 -0.00055 1.94956 A9 2.10496 0.00033 0.00066 0.00046 0.00112 2.10609 A10 1.86751 -0.00097 -0.00018 -0.00023 -0.00041 1.86710 A11 1.71787 0.00092 0.00039 -0.00003 0.00036 1.71823 A12 1.95909 -0.00003 -0.00047 0.00004 -0.00043 1.95865 A13 1.94040 0.00000 -0.00002 -0.00004 -0.00006 1.94033 A14 1.94512 -0.00002 -0.00005 -0.00005 -0.00010 1.94502 A15 1.93875 0.00001 0.00003 0.00010 0.00014 1.93888 A16 1.87854 0.00000 -0.00005 0.00001 -0.00004 1.87850 A17 1.87243 -0.00001 0.00008 -0.00005 0.00003 1.87246 A18 1.88558 0.00000 0.00001 0.00003 0.00004 1.88562 A19 2.01494 -0.00002 -0.00046 0.00013 -0.00034 2.01460 A20 1.92821 0.00002 0.00036 0.00016 0.00052 1.92873 A21 1.82502 0.00000 0.00009 -0.00020 -0.00011 1.82490 A22 1.91968 0.00000 0.00025 -0.00003 0.00022 1.91990 A23 1.87362 0.00000 -0.00031 -0.00025 -0.00056 1.87305 A24 1.89620 0.00000 0.00006 0.00018 0.00024 1.89644 A25 1.91407 0.00001 -0.00004 0.00001 -0.00004 1.91404 A26 1.95992 -0.00001 0.00053 0.00027 0.00079 1.96071 A27 1.96353 -0.00001 -0.00010 -0.00030 -0.00040 1.96314 A28 1.86753 0.00001 -0.00004 0.00001 -0.00003 1.86750 A29 1.87591 0.00000 -0.00012 0.00002 -0.00010 1.87581 A30 1.87848 0.00000 -0.00024 0.00000 -0.00025 1.87823 A31 1.93391 0.00000 0.00002 -0.00010 -0.00008 1.93382 A32 1.94739 0.00000 -0.00013 0.00007 -0.00006 1.94733 A33 1.94214 0.00000 -0.00003 0.00003 0.00000 1.94214 A34 1.87753 0.00000 0.00005 0.00000 0.00005 1.87758 A35 1.88766 0.00000 0.00007 -0.00005 0.00002 1.88768 A36 1.87232 0.00000 0.00002 0.00006 0.00008 1.87240 A37 2.10191 0.00003 0.00022 0.00008 0.00030 2.10221 A38 2.13723 -0.00004 -0.00020 -0.00010 -0.00031 2.13692 A39 2.04390 0.00000 -0.00002 0.00002 0.00000 2.04391 A40 2.12428 -0.00001 -0.00002 -0.00002 -0.00004 2.12424 A41 2.09067 0.00000 0.00004 -0.00003 0.00001 2.09068 A42 2.06823 0.00001 -0.00002 0.00005 0.00003 2.06826 A43 2.09362 0.00000 0.00003 0.00000 0.00003 2.09366 A44 2.09382 0.00000 0.00001 0.00001 0.00001 2.09383 A45 2.09574 0.00000 -0.00004 -0.00001 -0.00004 2.09570 A46 2.08683 0.00000 -0.00001 0.00001 -0.00001 2.08683 A47 2.09774 0.00000 -0.00004 0.00001 -0.00002 2.09772 A48 2.09861 0.00000 0.00005 -0.00002 0.00003 2.09864 A49 2.09519 0.00000 -0.00001 -0.00001 -0.00003 2.09516 A50 2.09552 0.00000 0.00009 -0.00002 0.00006 2.09558 A51 2.09247 0.00000 -0.00007 0.00004 -0.00003 2.09244 A52 2.12254 0.00000 0.00003 0.00000 0.00004 2.12257 A53 2.09117 0.00000 -0.00002 -0.00003 -0.00005 2.09112 A54 2.06948 0.00000 -0.00001 0.00002 0.00001 2.06949 A55 1.95025 -0.00002 -0.00025 -0.00024 -0.00049 1.94976 A56 1.92375 0.00000 0.00008 0.00013 0.00021 1.92396 A57 1.96616 0.00000 0.00031 -0.00018 0.00014 1.96630 A58 1.85656 0.00001 -0.00008 0.00008 0.00001 1.85657 A59 1.88713 0.00000 -0.00013 0.00012 -0.00001 1.88711 A60 1.87512 0.00001 0.00006 0.00011 0.00017 1.87529 D1 -0.07275 0.00073 0.00156 0.00101 0.00258 -0.07017 D2 3.08874 -0.00067 0.00053 0.00057 0.00110 3.08984 D3 3.12280 0.00072 0.00106 0.00056 0.00162 3.12442 D4 0.00110 -0.00068 0.00003 0.00012 0.00015 0.00125 D5 1.99008 0.00000 0.00360 0.00330 0.00690 1.99698 D6 -2.23265 0.00000 0.00340 0.00334 0.00673 -2.22592 D7 -0.13853 0.00002 0.00373 0.00345 0.00718 -0.13135 D8 -1.20453 0.00001 0.00409 0.00374 0.00784 -1.19669 D9 0.85593 0.00001 0.00389 0.00378 0.00767 0.86359 D10 2.95005 0.00002 0.00422 0.00389 0.00812 2.95817 D11 -2.70526 -0.00272 0.00000 0.00000 0.00000 -2.70526 D12 1.56257 -0.00144 0.00038 0.00044 0.00082 1.56339 D13 -0.79678 -0.00139 0.00080 0.00011 0.00091 -0.79587 D14 0.41674 -0.00134 0.00102 0.00043 0.00145 0.41819 D15 -1.59861 -0.00006 0.00140 0.00087 0.00227 -1.59634 D16 2.32522 -0.00001 0.00183 0.00054 0.00237 2.32759 D17 0.91308 -0.00027 -0.00053 0.00005 -0.00047 0.91261 D18 3.00886 -0.00028 -0.00064 0.00000 -0.00063 3.00823 D19 -1.17072 -0.00028 -0.00064 0.00008 -0.00056 -1.17128 D20 -1.07763 0.00042 -0.00024 0.00042 0.00019 -1.07745 D21 1.01814 0.00041 -0.00035 0.00038 0.00003 1.01817 D22 3.12175 0.00041 -0.00035 0.00045 0.00010 3.12185 D23 -2.94332 -0.00014 -0.00039 0.00056 0.00017 -2.94314 D24 -0.84754 -0.00014 -0.00050 0.00051 0.00002 -0.84752 D25 1.25607 -0.00014 -0.00050 0.00059 0.00009 1.25616 D26 1.62977 -0.00033 0.00053 0.00102 0.00154 1.63131 D27 -0.56199 -0.00033 0.00025 0.00082 0.00107 -0.56093 D28 -2.59914 -0.00034 -0.00004 0.00064 0.00059 -2.59854 D29 -2.68651 0.00047 0.00105 0.00106 0.00211 -2.68440 D30 1.40492 0.00048 0.00077 0.00086 0.00163 1.40655 D31 -0.63223 0.00047 0.00048 0.00068 0.00116 -0.63107 D32 -0.72597 -0.00017 0.00089 0.00079 0.00168 -0.72429 D33 -2.91773 -0.00016 0.00061 0.00060 0.00121 -2.91653 D34 1.32831 -0.00017 0.00032 0.00041 0.00074 1.32904 D35 2.81502 0.00000 0.00439 0.00080 0.00519 2.82021 D36 -1.39425 0.00001 0.00463 0.00099 0.00563 -1.38862 D37 0.72826 0.00000 0.00463 0.00096 0.00560 0.73386 D38 -1.27203 0.00000 0.00472 0.00110 0.00582 -1.26621 D39 0.80188 0.00001 0.00497 0.00129 0.00626 0.80814 D40 2.92440 0.00000 0.00497 0.00126 0.00623 2.93063 D41 0.78812 0.00001 0.00475 0.00115 0.00590 0.79402 D42 2.86203 0.00002 0.00500 0.00134 0.00634 2.86837 D43 -1.29864 0.00001 0.00500 0.00131 0.00631 -1.29233 D44 -3.06933 -0.00001 0.00080 0.00056 0.00136 -3.06797 D45 -0.97770 -0.00001 0.00080 0.00053 0.00132 -0.97637 D46 1.11290 0.00000 0.00072 0.00067 0.00139 1.11429 D47 0.96931 0.00001 0.00094 0.00029 0.00123 0.97054 D48 3.06095 0.00001 0.00094 0.00026 0.00120 3.06214 D49 -1.13164 0.00001 0.00086 0.00040 0.00126 -1.13038 D50 -1.07683 0.00000 0.00114 0.00051 0.00164 -1.07518 D51 1.01481 0.00000 0.00113 0.00048 0.00161 1.01642 D52 3.10541 0.00000 0.00105 0.00062 0.00167 3.10709 D53 1.22488 0.00002 0.00215 -0.00171 0.00044 1.22532 D54 -1.89781 0.00002 0.00205 -0.00149 0.00056 -1.89725 D55 -2.90957 -0.00001 0.00150 -0.00180 -0.00030 -2.90987 D56 0.25092 0.00000 0.00140 -0.00158 -0.00018 0.25075 D57 -0.83426 -0.00001 0.00166 -0.00188 -0.00022 -0.83448 D58 2.32624 0.00000 0.00156 -0.00166 -0.00010 2.32614 D59 -3.12312 0.00000 -0.00008 0.00021 0.00013 -3.12299 D60 0.02224 0.00000 -0.00014 0.00021 0.00007 0.02230 D61 0.00055 0.00000 0.00001 0.00000 0.00001 0.00056 D62 -3.13727 0.00000 -0.00005 -0.00001 -0.00006 -3.13733 D63 3.12088 0.00000 0.00005 -0.00021 -0.00016 3.12072 D64 -0.02150 0.00000 0.00007 -0.00013 -0.00006 -0.02156 D65 -0.00240 0.00000 -0.00004 0.00000 -0.00004 -0.00244 D66 3.13840 0.00000 -0.00003 0.00008 0.00005 3.13846 D67 0.00112 0.00000 0.00001 0.00000 0.00001 0.00113 D68 -3.13856 0.00000 -0.00009 0.00012 0.00002 -3.13853 D69 3.13900 0.00000 0.00006 0.00000 0.00007 3.13906 D70 -0.00068 0.00000 -0.00004 0.00012 0.00009 -0.00060 D71 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00098 D72 -3.14156 0.00000 -0.00006 0.00002 -0.00004 3.14158 D73 3.13869 0.00000 0.00011 -0.00012 -0.00001 3.13868 D74 -0.00188 0.00000 0.00004 -0.00010 -0.00006 -0.00194 D75 -0.00082 0.00000 -0.00004 0.00000 -0.00004 -0.00087 D76 -3.14106 0.00000 -0.00001 -0.00006 -0.00007 -3.14112 D77 3.13975 0.00000 0.00003 -0.00002 0.00001 3.13976 D78 -0.00049 0.00000 0.00007 -0.00008 -0.00001 -0.00050 D79 0.00258 0.00000 0.00006 0.00000 0.00006 0.00264 D80 -3.13824 0.00000 0.00005 -0.00008 -0.00003 -3.13827 D81 -3.14037 0.00000 0.00003 0.00006 0.00008 -3.14029 D82 0.00200 0.00000 0.00001 -0.00002 -0.00001 0.00199 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.027194 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in Energy=-4.284313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488425 0.527425 -0.214977 2 6 0 1.703586 0.514411 0.349264 3 6 0 2.147159 0.333966 1.791810 4 1 0 3.126217 0.835561 1.848037 5 6 0 2.382505 -1.156149 2.135902 6 1 0 3.057335 -1.628486 1.411005 7 1 0 2.829801 -1.272157 3.130802 8 1 0 1.441823 -1.718048 2.119154 9 14 0 1.260241 1.282120 3.220828 10 6 0 -0.153567 0.340290 4.070061 11 1 0 -0.368047 0.796316 5.044249 12 1 0 -1.081506 0.371959 3.490687 13 1 0 0.091454 -0.713499 4.246654 14 6 0 0.644485 2.967653 2.616573 15 1 0 0.206526 3.540995 3.442144 16 1 0 1.459454 3.566499 2.193328 17 1 0 -0.116467 2.856558 1.836829 18 6 0 2.617370 1.561453 4.523776 19 6 0 3.666866 2.468225 4.278178 20 6 0 4.687639 2.677155 5.205945 21 6 0 4.685871 1.976957 6.414218 22 6 0 3.658812 1.072329 6.684043 23 6 0 2.639913 0.871747 5.749474 24 1 0 1.849458 0.163249 5.985791 25 1 0 3.649149 0.523090 7.622433 26 1 0 5.479393 2.136812 7.139845 27 1 0 5.482679 3.386261 4.988262 28 1 0 3.690322 3.028539 3.344840 29 6 0 -0.851083 0.280610 0.418533 30 1 0 -1.479498 1.182606 0.405661 31 1 0 -1.400506 -0.487468 -0.141850 32 1 0 -0.770902 -0.062477 1.451179 33 1 0 0.453456 0.695527 -1.292381 34 1 0 2.536223 0.676616 -0.338834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339833 0.000000 3 C 2.610750 1.519953 0.000000 4 H 3.362874 2.091253 1.101506 0.000000 5 C 3.456673 2.538460 1.547330 2.145433 0.000000 6 H 3.727072 2.748079 2.196509 2.503452 1.097257 7 H 4.462597 3.492441 2.199667 2.485120 1.096977 8 H 3.376282 2.860927 2.194405 3.071092 1.095853 9 Si 3.601392 3.005298 1.930728 2.359203 2.895116 10 C 4.336903 4.162171 3.237871 3.992451 3.523061 11 H 5.335289 5.139458 4.137438 4.735736 4.453778 12 H 4.027505 4.200663 3.648548 4.540723 4.021185 13 H 4.647971 4.392765 3.368882 4.166862 3.146447 14 C 3.741223 3.504395 3.142383 3.360872 4.500833 15 H 4.747168 4.579007 4.095691 4.287790 5.338943 16 H 3.997349 3.574271 3.329177 3.217973 4.812351 17 H 3.162382 3.318297 3.389615 3.820936 4.736678 18 C 5.296924 4.399756 3.031743 2.818763 3.625254 19 C 5.835892 4.807102 3.612008 2.977160 4.401707 20 C 7.186177 6.096670 4.858075 4.135826 5.425222 21 C 7.979092 6.914964 5.523688 4.958358 5.781508 22 C 7.612145 6.653091 5.173415 4.871003 5.223089 23 C 6.349971 5.492420 4.024317 3.931796 4.151689 24 H 6.358817 5.649339 4.207998 4.382137 4.104460 25 H 8.450751 7.528897 6.023945 5.806440 5.875905 26 H 9.032901 7.937310 6.554046 5.935817 6.743423 27 H 7.758171 6.636970 5.537103 4.681880 6.195202 28 H 5.401853 4.386506 3.471884 2.714367 4.547915 29 C 1.502176 2.566280 3.298210 4.262671 3.933156 30 H 2.164989 3.252951 3.974196 4.838750 4.835140 31 H 2.145558 3.298537 4.123072 5.118719 4.466146 32 H 2.170245 2.769496 2.964502 4.018894 3.407189 33 H 1.091000 2.071383 3.537173 4.126196 4.347765 34 H 2.056958 1.092279 2.192812 2.270630 3.083339 6 7 8 9 10 6 H 0.000000 7 H 1.771001 0.000000 8 H 1.766175 1.774467 0.000000 9 Si 3.869966 2.999326 3.201197 0.000000 10 C 4.610482 3.518902 3.253930 1.899235 0.000000 11 H 5.550980 4.262170 4.260732 2.492427 1.096816 12 H 5.045480 4.258046 3.551960 2.526855 1.094418 13 H 4.204112 3.009281 2.712724 2.529996 1.096217 14 C 5.329140 4.797502 4.779013 1.893489 3.106856 15 H 6.243090 5.490440 5.561815 2.502361 3.281533 16 H 5.491186 5.115594 5.285097 2.512734 4.066004 17 H 5.510895 5.234610 4.840970 2.507914 3.364567 18 C 4.478686 3.164625 4.233113 1.901972 3.061892 19 C 5.037386 4.000952 5.209327 2.883866 4.378028 20 C 5.966407 4.832686 6.275461 4.199270 5.494401 21 C 6.378361 4.978208 6.528742 4.734498 5.620845 22 C 5.954923 4.336980 5.791326 4.217939 4.680065 23 C 5.024711 3.389665 4.617540 2.909631 3.302484 24 H 5.059441 3.342517 4.319296 3.040406 2.777314 25 H 6.600103 4.906016 6.338853 5.065287 5.207054 26 H 7.270725 5.891845 7.507946 5.821549 6.661929 27 H 6.620178 5.673516 7.114370 5.037878 6.472117 28 H 5.082153 4.391162 5.393343 2.995105 4.746379 29 C 4.461544 4.828705 3.484848 3.648777 3.718031 30 H 5.431005 5.658826 4.459145 3.929534 3.986906 31 H 4.856504 5.405690 3.834749 4.638817 4.469926 32 H 4.136351 4.153254 2.843107 3.010837 2.720637 33 H 4.414694 5.392898 4.294274 4.622127 5.408370 34 H 2.940577 3.990273 3.601921 3.829617 5.175562 11 12 13 14 15 11 H 0.000000 12 H 1.761437 0.000000 13 H 1.768288 1.767920 0.000000 14 C 3.410797 3.237398 4.063728 0.000000 15 H 3.229572 3.421136 4.331420 1.096401 0.000000 16 H 4.375091 4.283072 4.940239 1.096325 1.769186 17 H 3.820397 3.136842 4.312284 1.095167 1.774772 18 C 3.125546 4.020430 3.410639 3.083358 3.301618 19 C 4.434261 5.249907 4.786224 3.484989 3.718029 20 C 5.396635 6.445082 5.791520 4.810024 4.892605 21 C 5.367757 6.662259 5.748526 5.633505 5.598568 22 C 4.356684 5.758356 4.675050 5.405806 5.340646 23 C 3.090445 4.381879 3.356504 4.264930 4.286027 24 H 2.490904 3.854823 2.623712 4.546237 4.536357 25 H 4.781166 6.282776 5.057888 6.329497 6.199534 26 H 6.354605 7.712098 6.747201 6.672827 6.591498 27 H 6.398589 7.376807 6.813467 5.404467 5.500201 28 H 4.933678 5.463427 5.269533 3.132284 3.522629 29 C 4.679373 3.082137 4.065850 3.779987 4.570653 30 H 4.785504 3.214488 4.562492 3.547651 4.198202 31 H 5.441480 3.746425 4.640690 4.871216 5.626373 32 H 3.716177 2.108270 2.997026 3.541631 4.231349 33 H 6.390455 5.033741 5.726894 4.525370 5.529321 34 H 6.117737 5.276932 5.379221 4.190699 5.284690 16 17 18 19 20 16 H 0.000000 17 H 1.764832 0.000000 18 C 3.285113 4.046090 0.000000 19 C 3.228850 4.519358 1.408545 0.000000 20 C 4.504217 5.870482 2.448706 1.395127 0.000000 21 C 5.545478 6.692431 2.832862 2.417101 1.396497 22 C 5.587896 6.397788 2.447570 2.781507 2.412204 23 C 4.615339 5.181303 1.406606 2.401685 2.783543 24 H 5.110478 5.322843 2.163827 3.395855 3.870808 25 H 6.597900 7.286848 3.427016 3.868838 3.399687 26 H 6.532377 7.742975 3.919953 3.403560 2.158429 27 H 4.902089 6.446902 3.428654 2.155037 1.087339 28 H 2.567519 4.098209 2.166440 1.088863 2.140520 29 C 4.391531 3.030962 5.524830 6.332013 7.703258 30 H 4.185228 2.590021 5.821231 6.567669 7.956757 31 H 5.483345 4.092241 6.489181 7.345137 8.699383 32 H 4.323741 3.016251 4.853698 5.838678 7.169346 33 H 4.626519 3.845363 6.265783 6.670802 8.005211 34 H 3.990326 4.064778 4.943127 5.079864 6.274976 21 22 23 24 25 21 C 0.000000 22 C 1.394994 0.000000 23 C 2.418536 1.397071 0.000000 24 H 3.393865 2.141902 1.087489 0.000000 25 H 2.155993 1.087351 2.155944 2.459059 0.000000 26 H 1.087091 2.157637 3.405315 4.289897 2.487325 27 H 2.157404 3.399478 3.870859 4.958141 4.300981 28 H 3.393822 3.870147 3.396673 4.309674 4.957497 29 C 8.335687 7.760322 6.399643 6.188785 8.497474 30 H 8.645549 8.113722 6.754445 6.577149 8.878051 31 H 9.278976 8.638431 7.271874 6.966612 9.316884 32 H 7.652935 6.949318 5.566127 5.242131 7.613417 33 H 8.885216 8.604629 7.375593 7.429935 9.471858 34 H 7.205247 7.123033 6.092317 6.382482 8.040146 26 27 28 29 30 26 H 0.000000 27 H 2.488060 0.000000 28 H 4.289291 2.457915 0.000000 29 C 9.417879 8.405000 6.061250 0.000000 30 H 9.730669 8.621382 6.226820 1.099395 0.000000 31 H 10.355817 9.418177 7.101820 1.098107 1.759305 32 H 8.732925 7.969443 5.748291 1.091098 1.773541 33 H 9.921683 8.484080 6.117521 2.191165 2.618569 34 H 8.168541 6.663462 4.520281 3.493461 4.115376 31 32 33 34 31 H 0.000000 32 H 1.764868 0.000000 33 H 2.482011 3.098507 0.000000 34 H 4.109956 3.832425 2.290748 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1847856 0.3329224 0.3274663 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3706701304 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= -0.000145 0.000422 -0.000066 Rot= 1.000000 -0.000053 -0.000024 -0.000029 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) = -796.931182781 A.U. after 9 cycles NFock= 9 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 0.000205102 -0.003605161 -0.000522137 2 6 -0.000014073 0.005172135 0.000655879 3 6 -0.001725311 0.001363463 0.000708403 4 1 0.001557389 -0.002944852 -0.000845098 5 6 0.000010186 0.000002560 -0.000001510 6 1 0.000000540 -0.000001752 0.000005139 7 1 0.000000723 0.000003623 0.000001708 8 1 -0.000002420 0.000005696 0.000000108 9 14 0.000005853 0.000009364 -0.000007564 10 6 -0.000037407 -0.000012791 0.000020540 11 1 0.000001578 0.000000146 -0.000011036 12 1 0.000005831 0.000001630 -0.000009893 13 1 0.000004209 0.000002725 -0.000007250 14 6 0.000013419 -0.000011562 -0.000003184 15 1 -0.000005179 0.000001788 -0.000003072 16 1 -0.000002015 0.000002674 -0.000002933 17 1 -0.000001078 0.000003324 -0.000000379 18 6 0.000002707 0.000008089 0.000007460 19 6 -0.000002152 0.000002763 0.000000213 20 6 -0.000001046 -0.000001626 0.000009484 21 6 -0.000003437 0.000010882 -0.000001609 22 6 -0.000017797 -0.000004963 0.000001764 23 6 -0.000003294 -0.000004246 0.000002041 24 1 -0.000005653 0.000003179 0.000001011 25 1 -0.000004993 0.000003536 0.000004222 26 1 -0.000007574 -0.000000042 0.000007207 27 1 -0.000003649 0.000001790 0.000007046 28 1 -0.000001521 -0.000001818 0.000002788 29 6 -0.000001960 0.000001170 0.000003283 30 1 0.000010392 -0.000002721 -0.000014206 31 1 0.000007912 -0.000004006 -0.000005970 32 1 0.000005425 -0.000003551 0.000002455 33 1 0.000006891 0.000000931 -0.000002703 34 1 0.000002403 -0.000002377 -0.000002207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172135 RMS 0.000751778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002685166 RMS 0.000324736 Search for a local minimum. Step number 6 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 6 DE= -5.40D-07 DEPred=-4.28D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.67D-02 DXMaxT set to 8.29D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00038 0.00098 0.00131 0.00173 0.00251 Eigenvalues --- 0.00394 0.00754 0.01291 0.01949 0.02012 Eigenvalues --- 0.02095 0.02139 0.02167 0.02263 0.02362 Eigenvalues --- 0.02377 0.02497 0.02631 0.02784 0.02993 Eigenvalues --- 0.03143 0.03523 0.03637 0.04261 0.04569 Eigenvalues --- 0.05040 0.05072 0.05273 0.05381 0.05425 Eigenvalues --- 0.06765 0.07098 0.08124 0.09304 0.11680 Eigenvalues --- 0.12132 0.12788 0.12862 0.13206 0.13717 Eigenvalues --- 0.14115 0.14753 0.14804 0.15085 0.15305 Eigenvalues --- 0.15598 0.15860 0.15929 0.15993 0.16040 Eigenvalues --- 0.16097 0.16337 0.16419 0.16654 0.16994 Eigenvalues --- 0.17476 0.18645 0.19101 0.19752 0.20013 Eigenvalues --- 0.20516 0.21971 0.21994 0.23161 0.28227 Eigenvalues --- 0.28908 0.32621 0.33481 0.33715 0.33822 Eigenvalues --- 0.33954 0.33971 0.34055 0.34086 0.34101 Eigenvalues --- 0.34264 0.34331 0.34428 0.34529 0.34637 Eigenvalues --- 0.34730 0.34977 0.35114 0.35129 0.35141 Eigenvalues --- 0.35159 0.35224 0.36553 0.41441 0.41605 Eigenvalues --- 0.41976 0.45497 0.45724 0.46655 0.59798 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.94369087D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14801 -0.06890 -0.09882 0.01636 0.00335 Iteration 1 RMS(Cart)= 0.00169678 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53192 0.00000 0.00000 0.00000 0.00000 2.53192 R2 2.83870 0.00000 -0.00004 0.00000 -0.00004 2.83866 R3 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R4 2.87229 0.00000 0.00001 0.00000 0.00000 2.87230 R5 2.06411 0.00000 0.00001 0.00000 0.00000 2.06411 R6 2.08154 0.00000 -0.00001 -0.00001 -0.00002 2.08153 R7 2.92403 -0.00001 0.00007 -0.00003 0.00003 2.92406 R8 3.64855 0.00001 -0.00006 0.00006 0.00000 3.64855 R9 2.07352 0.00000 0.00000 -0.00001 -0.00001 2.07351 R10 2.07299 0.00000 0.00000 0.00000 0.00000 2.07299 R11 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R12 3.58903 0.00002 0.00000 0.00011 0.00011 3.58914 R13 3.57818 0.00000 0.00000 -0.00003 -0.00002 3.57815 R14 3.59421 0.00001 0.00001 0.00001 0.00002 3.59423 R15 2.07268 -0.00001 0.00000 -0.00002 -0.00002 2.07266 R16 2.06815 0.00000 0.00001 -0.00001 0.00000 2.06815 R17 2.07155 0.00000 0.00001 -0.00001 0.00000 2.07155 R18 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R19 2.07175 0.00000 0.00000 0.00000 -0.00001 2.07175 R20 2.06957 0.00000 -0.00002 0.00001 -0.00001 2.06955 R21 2.66176 0.00000 0.00001 -0.00001 0.00000 2.66176 R22 2.65810 0.00000 -0.00001 0.00001 0.00000 2.65810 R23 2.63641 0.00000 -0.00001 0.00001 0.00001 2.63642 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63900 0.00000 0.00001 -0.00002 -0.00001 2.63899 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63616 0.00001 -0.00001 0.00003 0.00001 2.63617 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64008 0.00000 0.00001 -0.00002 -0.00001 2.64007 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05506 0.00000 0.00000 -0.00001 0.00000 2.05505 R32 2.07756 0.00000 0.00000 -0.00002 -0.00002 2.07753 R33 2.07512 0.00000 0.00001 0.00002 0.00003 2.07515 R34 2.06188 0.00001 -0.00003 0.00002 -0.00001 2.06187 A1 2.25176 -0.00001 0.00011 0.00001 0.00012 2.25187 A2 2.03359 0.00001 -0.00005 0.00001 -0.00004 2.03355 A3 1.99677 0.00000 -0.00005 -0.00003 -0.00007 1.99670 A4 2.29898 0.00000 0.00013 0.00002 0.00015 2.29913 A5 2.00934 0.00002 -0.00006 -0.00001 -0.00007 2.00927 A6 1.97474 0.00000 -0.00007 -0.00001 -0.00008 1.97467 A7 1.82738 0.00001 -0.00002 0.00000 -0.00002 1.82736 A8 1.94956 -0.00030 -0.00012 -0.00008 -0.00019 1.94936 A9 2.10609 0.00033 0.00026 0.00013 0.00039 2.10648 A10 1.86710 -0.00095 -0.00006 -0.00011 -0.00017 1.86693 A11 1.71823 0.00090 0.00009 0.00023 0.00032 1.71854 A12 1.95865 -0.00003 -0.00014 -0.00015 -0.00029 1.95836 A13 1.94033 0.00001 -0.00001 0.00005 0.00003 1.94037 A14 1.94502 0.00000 -0.00003 -0.00001 -0.00004 1.94498 A15 1.93888 -0.00001 0.00003 -0.00007 -0.00004 1.93884 A16 1.87850 0.00000 -0.00002 0.00001 0.00000 1.87850 A17 1.87246 0.00000 0.00002 0.00001 0.00003 1.87249 A18 1.88562 0.00001 0.00001 0.00002 0.00003 1.88565 A19 2.01460 -0.00001 -0.00014 -0.00013 -0.00027 2.01433 A20 1.92873 0.00001 0.00014 0.00018 0.00032 1.92905 A21 1.82490 0.00000 -0.00002 0.00002 0.00000 1.82490 A22 1.91990 0.00000 0.00009 -0.00005 0.00004 1.91994 A23 1.87305 0.00000 -0.00012 0.00002 -0.00010 1.87295 A24 1.89644 0.00000 0.00005 -0.00004 0.00001 1.89645 A25 1.91404 0.00000 0.00003 -0.00004 -0.00001 1.91402 A26 1.96071 -0.00001 0.00017 0.00001 0.00018 1.96089 A27 1.96314 -0.00001 -0.00009 -0.00008 -0.00017 1.96297 A28 1.86750 0.00001 -0.00001 0.00003 0.00003 1.86753 A29 1.87581 0.00001 -0.00003 0.00005 0.00002 1.87584 A30 1.87823 0.00001 -0.00007 0.00003 -0.00004 1.87819 A31 1.93382 0.00000 -0.00001 -0.00007 -0.00008 1.93374 A32 1.94733 0.00001 -0.00003 0.00009 0.00006 1.94739 A33 1.94214 0.00000 0.00001 0.00004 0.00005 1.94219 A34 1.87758 0.00000 0.00001 0.00000 0.00002 1.87760 A35 1.88768 0.00000 0.00001 -0.00007 -0.00006 1.88762 A36 1.87240 0.00000 0.00001 0.00000 0.00001 1.87241 A37 2.10221 0.00000 0.00007 -0.00003 0.00005 2.10225 A38 2.13692 0.00000 -0.00007 0.00001 -0.00006 2.13686 A39 2.04391 0.00000 0.00000 0.00002 0.00002 2.04392 A40 2.12424 0.00000 -0.00001 0.00000 -0.00001 2.12423 A41 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A42 2.06826 0.00000 0.00001 0.00001 0.00001 2.06827 A43 2.09366 0.00000 0.00001 -0.00001 0.00000 2.09365 A44 2.09383 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09570 0.00000 -0.00001 0.00001 0.00000 2.09569 A46 2.08683 0.00000 0.00000 0.00001 0.00001 2.08684 A47 2.09772 0.00000 -0.00001 0.00002 0.00001 2.09772 A48 2.09864 0.00000 0.00001 -0.00003 -0.00002 2.09862 A49 2.09516 0.00000 -0.00001 0.00000 0.00000 2.09516 A50 2.09558 0.00000 0.00002 -0.00004 -0.00002 2.09556 A51 2.09244 0.00000 -0.00002 0.00004 0.00002 2.09246 A52 2.12257 0.00000 0.00001 -0.00002 -0.00001 2.12257 A53 2.09112 0.00000 0.00000 0.00000 -0.00001 2.09111 A54 2.06949 0.00000 0.00000 0.00002 0.00002 2.06951 A55 1.94976 -0.00001 -0.00011 -0.00007 -0.00017 1.94959 A56 1.92396 0.00000 0.00005 -0.00004 0.00002 1.92397 A57 1.96630 0.00000 0.00004 0.00004 0.00008 1.96638 A58 1.85657 0.00000 0.00000 0.00000 0.00000 1.85657 A59 1.88711 0.00001 -0.00001 0.00008 0.00007 1.88718 A60 1.87529 0.00000 0.00003 -0.00002 0.00001 1.87530 D1 -0.07017 0.00069 0.00057 -0.00001 0.00057 -0.06961 D2 3.08984 -0.00069 0.00029 -0.00021 0.00008 3.08992 D3 3.12442 0.00069 0.00034 0.00009 0.00042 3.12484 D4 0.00125 -0.00069 0.00006 -0.00012 -0.00007 0.00118 D5 1.99698 0.00000 0.00145 0.00123 0.00268 1.99966 D6 -2.22592 0.00000 0.00142 0.00116 0.00258 -2.22334 D7 -0.13135 0.00000 0.00152 0.00114 0.00266 -0.12869 D8 -1.19669 0.00000 0.00169 0.00114 0.00282 -1.19387 D9 0.86359 0.00000 0.00165 0.00107 0.00272 0.86631 D10 2.95817 0.00000 0.00175 0.00105 0.00280 2.96097 D11 -2.70526 -0.00269 0.00000 0.00000 0.00000 -2.70526 D12 1.56339 -0.00143 0.00014 0.00016 0.00030 1.56369 D13 -0.79587 -0.00138 0.00022 0.00035 0.00057 -0.79530 D14 0.41819 -0.00132 0.00028 0.00020 0.00048 0.41867 D15 -1.59634 -0.00006 0.00042 0.00036 0.00079 -1.59555 D16 2.32759 -0.00002 0.00050 0.00056 0.00105 2.32864 D17 0.91261 -0.00028 -0.00007 -0.00042 -0.00049 0.91212 D18 3.00823 -0.00027 -0.00012 -0.00038 -0.00050 3.00773 D19 -1.17128 -0.00028 -0.00010 -0.00042 -0.00052 -1.17180 D20 -1.07745 0.00041 0.00005 -0.00032 -0.00027 -1.07771 D21 1.01817 0.00041 0.00001 -0.00028 -0.00027 1.01790 D22 3.12185 0.00041 0.00002 -0.00032 -0.00030 3.12156 D23 -2.94314 -0.00014 0.00005 -0.00047 -0.00042 -2.94356 D24 -0.84752 -0.00013 0.00001 -0.00043 -0.00043 -0.84795 D25 1.25616 -0.00014 0.00002 -0.00047 -0.00045 1.25571 D26 1.63131 -0.00031 0.00049 0.00056 0.00105 1.63236 D27 -0.56093 -0.00031 0.00037 0.00057 0.00094 -0.55999 D28 -2.59854 -0.00031 0.00026 0.00052 0.00078 -2.59777 D29 -2.68440 0.00047 0.00063 0.00078 0.00141 -2.68299 D30 1.40655 0.00047 0.00050 0.00079 0.00129 1.40784 D31 -0.63107 0.00047 0.00039 0.00074 0.00113 -0.62993 D32 -0.72429 -0.00016 0.00056 0.00072 0.00128 -0.72301 D33 -2.91653 -0.00016 0.00043 0.00074 0.00117 -2.91536 D34 1.32904 -0.00016 0.00032 0.00069 0.00101 1.33005 D35 2.82021 0.00000 0.00105 0.00017 0.00121 2.82142 D36 -1.38862 0.00000 0.00116 0.00019 0.00135 -1.38728 D37 0.73386 0.00000 0.00112 0.00018 0.00130 0.73515 D38 -1.26621 0.00000 0.00120 0.00027 0.00147 -1.26474 D39 0.80814 0.00000 0.00132 0.00029 0.00161 0.80975 D40 2.93063 0.00000 0.00128 0.00028 0.00156 2.93218 D41 0.79402 0.00000 0.00124 0.00021 0.00144 0.79546 D42 2.86837 0.00000 0.00135 0.00023 0.00158 2.86995 D43 -1.29233 0.00000 0.00131 0.00022 0.00153 -1.29080 D44 -3.06797 0.00000 0.00026 0.00039 0.00065 -3.06733 D45 -0.97637 0.00000 0.00025 0.00041 0.00066 -0.97571 D46 1.11429 0.00000 0.00025 0.00050 0.00075 1.11504 D47 0.97054 0.00000 0.00027 0.00046 0.00073 0.97126 D48 3.06214 0.00000 0.00026 0.00047 0.00073 3.06288 D49 -1.13038 0.00001 0.00026 0.00056 0.00082 -1.12956 D50 -1.07518 0.00000 0.00034 0.00049 0.00082 -1.07436 D51 1.01642 0.00000 0.00033 0.00050 0.00083 1.01725 D52 3.10709 0.00000 0.00033 0.00059 0.00092 3.10800 D53 1.22532 0.00000 0.00044 -0.00025 0.00020 1.22551 D54 -1.89725 0.00001 0.00048 -0.00020 0.00027 -1.89697 D55 -2.90987 0.00000 0.00020 -0.00038 -0.00017 -2.91005 D56 0.25075 0.00000 0.00024 -0.00033 -0.00010 0.25065 D57 -0.83448 0.00000 0.00027 -0.00045 -0.00018 -0.83466 D58 2.32614 0.00000 0.00030 -0.00040 -0.00010 2.32604 D59 -3.12299 0.00000 0.00003 0.00002 0.00005 -3.12294 D60 0.02230 0.00000 0.00001 0.00001 0.00002 0.02232 D61 0.00056 0.00000 0.00000 -0.00002 -0.00002 0.00053 D62 -3.13733 0.00000 -0.00002 -0.00004 -0.00006 -3.13739 D63 3.12072 0.00000 -0.00005 -0.00002 -0.00006 3.12066 D64 -0.02156 0.00000 -0.00003 -0.00005 -0.00008 -0.02164 D65 -0.00244 0.00000 -0.00001 0.00003 0.00001 -0.00243 D66 3.13846 0.00000 0.00000 -0.00001 -0.00001 3.13845 D67 0.00113 0.00000 0.00000 0.00001 0.00001 0.00114 D68 -3.13853 0.00000 -0.00001 0.00002 0.00001 -3.13852 D69 3.13906 0.00000 0.00002 0.00002 0.00004 3.13911 D70 -0.00060 0.00000 0.00001 0.00003 0.00004 -0.00055 D71 -0.00098 0.00000 0.00001 0.00000 0.00001 -0.00097 D72 3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14154 D73 3.13868 0.00000 0.00002 -0.00001 0.00001 3.13869 D74 -0.00194 0.00000 -0.00001 -0.00003 -0.00004 -0.00198 D75 -0.00087 0.00000 -0.00002 0.00000 -0.00002 -0.00089 D76 -3.14112 0.00000 -0.00001 -0.00002 -0.00003 -3.14115 D77 3.13976 0.00000 0.00001 0.00002 0.00003 3.13979 D78 -0.00050 0.00000 0.00001 0.00001 0.00002 -0.00048 D79 0.00264 0.00000 0.00002 -0.00001 0.00001 0.00265 D80 -3.13827 0.00000 0.00001 0.00002 0.00003 -3.13824 D81 -3.14029 0.00000 0.00002 0.00000 0.00002 -3.14027 D82 0.00199 0.00000 0.00000 0.00003 0.00004 0.00203 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010668 0.001800 NO RMS Displacement 0.001697 0.001200 NO Predicted change in Energy=-4.460976D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489401 0.527896 -0.215583 2 6 0 1.704223 0.513951 0.349367 3 6 0 2.147020 0.333461 1.792148 4 1 0 3.126470 0.834240 1.848660 5 6 0 2.381300 -1.156830 2.136284 6 1 0 3.055771 -1.629705 1.411409 7 1 0 2.828538 -1.273089 3.131181 8 1 0 1.440185 -1.718003 2.119587 9 14 0 1.260135 1.281649 3.221167 10 6 0 -0.152960 0.339024 4.070833 11 1 0 -0.368338 0.795799 5.044462 12 1 0 -1.080759 0.368810 3.491132 13 1 0 0.093410 -0.714254 4.248596 14 6 0 0.643413 2.966927 2.617225 15 1 0 0.206136 3.540246 3.443180 16 1 0 1.457786 3.565933 2.193068 17 1 0 -0.118338 2.855576 1.838306 18 6 0 2.617444 1.561513 4.523829 19 6 0 3.666584 2.468648 4.278045 20 6 0 4.687477 2.677876 5.205620 21 6 0 4.686188 1.977615 6.413850 22 6 0 3.659496 1.072608 6.683841 23 6 0 2.640472 0.871736 5.749481 24 1 0 1.850294 0.162973 5.985913 25 1 0 3.650247 0.523308 7.622199 26 1 0 5.479819 2.137667 7.139315 27 1 0 5.482234 3.387262 4.987816 28 1 0 3.689673 3.028983 3.344710 29 6 0 -0.850802 0.283058 0.417174 30 1 0 -1.479051 1.185095 0.400696 31 1 0 -1.399660 -0.486695 -0.141490 32 1 0 -0.771875 -0.056831 1.450969 33 1 0 0.455267 0.695387 -1.293114 34 1 0 2.537384 0.674811 -0.338416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339834 0.000000 3 C 2.610841 1.519955 0.000000 4 H 3.362898 2.091232 1.101497 0.000000 5 C 3.456712 2.538309 1.547347 2.145312 0.000000 6 H 3.726742 2.747705 2.196546 2.503440 1.097254 7 H 4.462728 3.492290 2.199655 2.484847 1.096977 8 H 3.376547 2.860946 2.194388 3.070978 1.095852 9 Si 3.601865 3.005630 1.930731 2.359483 2.894851 10 C 4.338394 4.162815 3.237644 3.992236 3.521722 11 H 5.336249 5.139928 4.137430 4.735854 4.453175 12 H 4.028703 4.200938 3.647788 4.540388 4.018587 13 H 4.650660 4.393995 3.368851 4.166171 3.145183 14 C 3.741309 3.505080 3.142726 3.362234 4.500769 15 H 4.747740 4.579781 4.095901 4.288742 5.338711 16 H 3.996128 3.574151 3.329363 3.219514 4.812545 17 H 3.163210 3.319920 3.390434 3.822916 4.736705 18 C 5.297071 4.399715 3.031747 2.818611 3.625676 19 C 5.835555 4.806892 3.612171 2.977402 4.402634 20 C 7.185798 6.096357 4.858188 4.135809 5.426255 21 C 7.978978 6.914650 5.523653 4.957922 5.782285 22 C 7.612376 6.652875 5.173256 4.870309 5.223452 23 C 6.350379 5.492340 4.024141 3.931158 4.151800 24 H 6.359541 5.649352 4.207705 4.381334 4.104083 25 H 8.451142 7.528690 6.023722 5.805581 5.876083 26 H 9.032727 7.936937 6.553999 5.935335 6.744246 27 H 7.757559 6.636603 5.537296 4.682077 6.196435 28 H 5.401191 4.386283 3.472184 2.715190 4.548974 29 C 1.502155 2.566332 3.298489 4.262821 3.933840 30 H 2.164836 3.253660 3.976156 4.840509 4.837271 31 H 2.145562 3.297928 4.121960 5.117756 4.464638 32 H 2.170281 2.769545 2.964571 4.018614 3.409129 33 H 1.091005 2.071365 3.537211 4.126178 4.347537 34 H 2.056916 1.092281 2.192762 2.270626 3.082760 6 7 8 9 10 6 H 0.000000 7 H 1.770996 0.000000 8 H 1.766191 1.774484 0.000000 9 Si 3.869822 2.999113 3.200596 0.000000 10 C 4.609163 3.517269 3.252204 1.899292 0.000000 11 H 5.550376 4.261568 4.259678 2.492464 1.096807 12 H 5.042836 4.255350 3.548393 2.527042 1.094419 13 H 4.202769 3.006965 2.711825 2.529918 1.096217 14 C 5.329399 4.797568 4.778186 1.893477 3.106937 15 H 6.243149 5.490221 5.560931 2.502291 3.281877 16 H 5.491740 5.116166 5.284476 2.512768 4.066134 17 H 5.511348 5.234643 4.840014 2.507935 3.364284 18 C 4.479192 3.165280 4.233384 1.901983 3.061833 19 C 5.038571 4.002276 5.209975 2.883913 4.378030 20 C 5.967726 4.834157 6.276325 4.199306 5.494342 21 C 6.379297 4.979343 6.529535 4.734493 5.620681 22 C 5.955293 4.337531 5.791828 4.217907 4.679826 23 C 5.024793 3.389858 4.617745 2.909592 3.302257 24 H 5.058949 3.341965 4.319114 3.040320 2.776968 25 H 6.600210 4.906270 6.339289 5.065254 5.206779 26 H 7.271727 5.893020 7.508828 5.821544 6.661749 27 H 6.621810 5.675216 7.115380 5.037933 6.472096 28 H 5.083587 4.392604 5.393978 2.995178 4.746468 29 C 4.461892 4.829593 3.485840 3.649057 3.720126 30 H 5.432243 5.661585 4.461447 3.932877 3.993026 31 H 4.854775 5.404300 3.833186 4.637782 4.469870 32 H 4.138402 4.155162 2.846006 3.009019 2.720927 33 H 4.413969 5.392745 4.294303 4.622797 5.410070 34 H 2.939628 3.989636 3.601553 3.830176 5.176115 11 12 13 14 15 11 H 0.000000 12 H 1.761447 0.000000 13 H 1.768297 1.767895 0.000000 14 C 3.410119 3.238316 4.063861 0.000000 15 H 3.228949 3.422923 4.331532 1.096406 0.000000 16 H 4.374793 4.283780 4.940315 1.096321 1.769199 17 H 3.818981 3.137211 4.312542 1.095161 1.774733 18 C 3.126063 4.020660 3.409635 3.083363 3.301150 19 C 4.434683 5.250316 4.785321 3.485136 3.717529 20 C 5.397171 6.445448 5.790327 4.810176 4.892064 21 C 5.368440 6.662448 5.747007 5.633572 5.597996 22 C 4.357480 5.758363 4.673357 5.405791 5.340114 23 C 3.091239 4.381853 3.354929 4.264868 4.285552 24 H 2.491812 3.854527 2.621916 4.546073 4.535937 25 H 4.782051 6.282675 5.056071 6.329463 6.199034 26 H 6.355310 7.712281 6.745600 6.672915 6.590931 27 H 6.399069 7.377262 6.812364 5.404681 5.499683 28 H 4.933935 5.463971 5.268960 3.132538 3.522232 29 C 4.680541 3.083740 4.070130 3.778366 4.569803 30 H 4.790594 3.221142 4.570174 3.548630 4.200393 31 H 5.440819 3.745602 4.642617 4.869513 5.625361 32 H 3.715240 2.106857 3.001272 3.536425 4.226627 33 H 6.391656 5.035379 5.729622 4.526151 5.530621 34 H 6.118270 5.277313 5.379887 4.192461 5.286387 16 17 18 19 20 16 H 0.000000 17 H 1.764831 0.000000 18 C 3.285568 4.046126 0.000000 19 C 3.229544 4.519699 1.408545 0.000000 20 C 4.504999 5.870795 2.448702 1.395132 0.000000 21 C 5.546200 6.692525 2.832847 2.417099 1.396491 22 C 5.588492 6.397673 2.447560 2.781516 2.412213 23 C 4.615790 5.181114 1.406607 2.401698 2.783551 24 H 5.110761 5.322431 2.163821 3.395859 3.870814 25 H 6.598478 7.286641 3.427017 3.868847 3.399686 26 H 6.533150 7.743091 3.919938 3.403562 2.158428 27 H 4.902930 6.447365 3.428654 2.155044 1.087339 28 H 2.568252 4.098814 2.166441 1.088863 2.140530 29 C 4.388695 3.028855 5.525196 6.331659 7.703044 30 H 4.184017 2.590129 5.824362 6.569544 7.958753 31 H 5.480780 4.090495 6.488257 7.343921 8.698237 32 H 4.318162 3.009860 4.852730 5.836979 7.168022 33 H 4.625856 3.847236 6.265940 6.670444 8.004711 34 H 3.991557 4.067764 4.943084 5.079828 6.274671 21 22 23 24 25 21 C 0.000000 22 C 1.395001 0.000000 23 C 2.418534 1.397064 0.000000 24 H 3.393869 2.141903 1.087486 0.000000 25 H 2.155989 1.087351 2.155950 2.459086 0.000000 26 H 1.087091 2.157634 3.405306 4.289895 2.487301 27 H 2.157399 3.399486 3.870868 4.958148 4.300975 28 H 3.393823 3.870156 3.396683 4.309673 4.957506 29 C 8.336060 7.761269 6.400705 6.190412 8.498797 30 H 8.648484 8.117588 6.758562 6.582091 8.882442 31 H 9.278085 8.637803 7.271282 6.966301 9.316466 32 H 7.652425 6.949506 5.566287 5.243072 7.614184 33 H 8.884936 8.604719 7.375931 7.430599 9.472081 34 H 7.204703 7.122462 6.091953 6.382101 8.039453 26 27 28 29 30 26 H 0.000000 27 H 2.488060 0.000000 28 H 4.289299 2.457933 0.000000 29 C 9.418254 8.404415 6.060238 0.000000 30 H 9.733563 8.622685 6.227588 1.099382 0.000000 31 H 10.354933 9.416889 7.100345 1.098122 1.759304 32 H 8.732513 7.967744 5.745774 1.091095 1.773571 33 H 9.921298 8.483317 6.116900 2.191099 2.617326 34 H 8.167884 6.663203 4.520543 3.493449 4.115632 31 32 33 34 31 H 0.000000 32 H 1.764886 0.000000 33 H 2.482803 3.098662 0.000000 34 H 4.109525 3.832544 2.290651 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1846618 0.3329020 0.3274595 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3568967721 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.000079 0.000030 0.000015 Rot= 1.000000 -0.000017 -0.000009 -0.000027 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) = -796.931182829 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 0.000203621 -0.003590837 -0.000514031 2 6 -0.000016871 0.005156368 0.000653405 3 6 -0.001712022 0.001348119 0.000695126 4 1 0.001545273 -0.002923158 -0.000836954 5 6 0.000003887 0.000000262 0.000002027 6 1 0.000002865 0.000000134 0.000003244 7 1 -0.000000106 -0.000000728 0.000003203 8 1 0.000001754 -0.000000776 -0.000000488 9 14 0.000002915 0.000008600 -0.000002592 10 6 -0.000018306 -0.000010465 0.000006795 11 1 -0.000000593 0.000002760 -0.000006194 12 1 0.000003197 0.000002422 -0.000007489 13 1 0.000000940 0.000003236 -0.000005780 14 6 0.000007845 -0.000007353 -0.000000609 15 1 -0.000002941 0.000001467 -0.000004544 16 1 -0.000000314 0.000001210 -0.000002143 17 1 -0.000000786 0.000002296 -0.000003201 18 6 -0.000001455 0.000003823 0.000001832 19 6 -0.000002921 0.000001065 0.000002217 20 6 -0.000003871 0.000000432 0.000005405 21 6 -0.000004561 0.000003006 0.000002756 22 6 -0.000010291 0.000000537 0.000003222 23 6 -0.000005230 -0.000000601 0.000001649 24 1 -0.000005166 0.000002534 0.000001107 25 1 -0.000006773 0.000003173 0.000004207 26 1 -0.000007915 0.000001757 0.000007087 27 1 -0.000003845 0.000001271 0.000006381 28 1 -0.000001013 -0.000000298 0.000002784 29 6 0.000001681 0.000002381 -0.000000868 30 1 0.000006353 -0.000003032 -0.000007957 31 1 0.000006960 -0.000003300 -0.000005366 32 1 0.000005837 -0.000002116 -0.000002498 33 1 0.000006480 -0.000001753 -0.000002184 34 1 0.000005372 -0.000002434 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156368 RMS 0.000748082 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 0.002667184 RMS 0.000322546 Search for a local minimum. Step number 7 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 6 7 DE= -4.77D-08 DEPred=-4.46D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.25D-03 DXMaxT set to 8.29D-01 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00038 0.00090 0.00127 0.00177 0.00259 Eigenvalues --- 0.00392 0.00732 0.01289 0.01946 0.02011 Eigenvalues --- 0.02094 0.02139 0.02167 0.02266 0.02362 Eigenvalues --- 0.02377 0.02497 0.02637 0.02792 0.02973 Eigenvalues --- 0.03235 0.03485 0.03617 0.04255 0.04563 Eigenvalues --- 0.05038 0.05071 0.05273 0.05405 0.05423 Eigenvalues --- 0.06771 0.07101 0.08106 0.09245 0.11672 Eigenvalues --- 0.12120 0.12834 0.12890 0.13226 0.13706 Eigenvalues --- 0.14059 0.14380 0.14778 0.14947 0.15196 Eigenvalues --- 0.15587 0.15865 0.15890 0.15992 0.16061 Eigenvalues --- 0.16084 0.16385 0.16414 0.16600 0.16997 Eigenvalues --- 0.17517 0.18655 0.18936 0.19698 0.20014 Eigenvalues --- 0.20112 0.21969 0.21994 0.23163 0.28122 Eigenvalues --- 0.28846 0.32622 0.33509 0.33716 0.33823 Eigenvalues --- 0.33923 0.33991 0.34044 0.34068 0.34101 Eigenvalues --- 0.34248 0.34338 0.34418 0.34536 0.34629 Eigenvalues --- 0.34730 0.34974 0.35111 0.35130 0.35140 Eigenvalues --- 0.35159 0.35225 0.36518 0.41446 0.41624 Eigenvalues --- 0.41985 0.45488 0.45726 0.46656 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.80309010D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24157 -0.21301 -0.09337 0.07482 -0.01000 Iteration 1 RMS(Cart)= 0.00026426 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53192 0.00000 0.00000 0.00000 0.00000 2.53192 R2 2.83866 0.00000 -0.00001 0.00000 -0.00001 2.83865 R3 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R4 2.87230 0.00000 0.00001 0.00000 0.00001 2.87231 R5 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R6 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 R7 2.92406 0.00000 -0.00001 0.00002 0.00000 2.92407 R8 3.64855 0.00001 0.00001 0.00002 0.00004 3.64859 R9 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R10 2.07299 0.00000 0.00000 0.00000 0.00000 2.07299 R11 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R12 3.58914 0.00001 0.00003 0.00003 0.00006 3.58920 R13 3.57815 0.00000 -0.00001 0.00000 -0.00001 3.57814 R14 3.59423 0.00000 0.00001 -0.00001 0.00000 3.59423 R15 2.07266 0.00000 0.00000 -0.00001 -0.00001 2.07266 R16 2.06815 0.00000 0.00000 0.00000 -0.00001 2.06815 R17 2.07155 0.00000 0.00000 0.00000 -0.00001 2.07154 R18 2.07191 0.00000 0.00000 0.00000 0.00001 2.07191 R19 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R20 2.06955 0.00000 0.00000 0.00000 0.00000 2.06956 R21 2.66176 0.00000 0.00000 0.00000 0.00000 2.66176 R22 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R23 2.63642 0.00000 0.00001 0.00000 0.00000 2.63642 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63899 0.00000 -0.00001 0.00000 0.00000 2.63898 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63617 0.00000 0.00001 0.00000 0.00000 2.63617 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64007 0.00000 -0.00001 0.00001 0.00000 2.64007 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R32 2.07753 0.00000 -0.00001 0.00000 -0.00001 2.07752 R33 2.07515 0.00000 0.00000 0.00000 0.00001 2.07516 R34 2.06187 0.00000 0.00001 -0.00001 0.00000 2.06187 A1 2.25187 -0.00001 -0.00001 -0.00003 -0.00004 2.25183 A2 2.03355 0.00001 0.00001 0.00002 0.00003 2.03358 A3 1.99670 0.00000 0.00000 0.00000 0.00001 1.99670 A4 2.29913 -0.00001 0.00000 -0.00002 -0.00003 2.29910 A5 2.00927 0.00002 -0.00001 0.00002 0.00001 2.00929 A6 1.97467 0.00000 0.00001 0.00000 0.00002 1.97468 A7 1.82736 0.00001 -0.00001 0.00000 -0.00001 1.82735 A8 1.94936 -0.00030 -0.00003 -0.00001 -0.00005 1.94932 A9 2.10648 0.00031 0.00005 0.00001 0.00006 2.10654 A10 1.86693 -0.00095 -0.00004 0.00002 -0.00003 1.86691 A11 1.71854 0.00089 0.00005 -0.00002 0.00002 1.71857 A12 1.95836 -0.00002 -0.00002 0.00001 -0.00001 1.95835 A13 1.94037 0.00000 0.00001 -0.00002 -0.00001 1.94035 A14 1.94498 0.00000 0.00000 0.00002 0.00002 1.94500 A15 1.93884 0.00000 -0.00001 0.00001 -0.00001 1.93883 A16 1.87850 0.00000 0.00001 -0.00001 0.00000 1.87850 A17 1.87249 0.00000 0.00000 -0.00001 -0.00001 1.87248 A18 1.88565 0.00000 0.00001 0.00000 0.00001 1.88566 A19 2.01433 0.00000 0.00001 -0.00004 -0.00003 2.01430 A20 1.92905 0.00000 0.00004 0.00005 0.00008 1.92914 A21 1.82490 0.00000 -0.00001 0.00000 -0.00001 1.82489 A22 1.91994 0.00000 -0.00003 0.00000 -0.00003 1.91991 A23 1.87295 0.00000 -0.00001 0.00001 0.00001 1.87296 A24 1.89645 0.00000 0.00000 -0.00002 -0.00002 1.89642 A25 1.91402 0.00000 -0.00002 0.00001 -0.00001 1.91402 A26 1.96089 -0.00001 0.00001 -0.00005 -0.00004 1.96085 A27 1.96297 0.00000 -0.00003 -0.00001 -0.00004 1.96292 A28 1.86753 0.00000 0.00001 0.00002 0.00003 1.86756 A29 1.87584 0.00000 0.00002 0.00002 0.00004 1.87588 A30 1.87819 0.00000 0.00001 0.00001 0.00002 1.87821 A31 1.93374 0.00000 -0.00002 -0.00002 -0.00004 1.93371 A32 1.94739 0.00000 0.00003 0.00002 0.00005 1.94744 A33 1.94219 0.00000 0.00001 0.00004 0.00004 1.94223 A34 1.87760 0.00000 0.00000 -0.00001 -0.00001 1.87759 A35 1.88762 0.00000 -0.00002 -0.00003 -0.00005 1.88758 A36 1.87241 0.00000 0.00000 -0.00001 0.00000 1.87241 A37 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A38 2.13686 0.00000 0.00000 0.00000 0.00000 2.13686 A39 2.04392 0.00000 0.00001 0.00000 0.00001 2.04393 A40 2.12423 0.00000 0.00000 0.00000 0.00000 2.12422 A41 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A42 2.06827 0.00000 0.00000 0.00000 0.00001 2.06828 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08684 0.00000 0.00000 0.00000 0.00000 2.08684 A47 2.09772 0.00000 0.00001 0.00000 0.00000 2.09773 A48 2.09862 0.00000 -0.00001 0.00000 -0.00001 2.09861 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09556 0.00000 -0.00001 0.00000 -0.00002 2.09555 A51 2.09246 0.00000 0.00001 0.00000 0.00002 2.09248 A52 2.12257 0.00000 0.00000 0.00000 -0.00001 2.12256 A53 2.09111 0.00000 0.00000 0.00001 0.00000 2.09111 A54 2.06951 0.00000 0.00001 0.00000 0.00000 2.06951 A55 1.94959 0.00000 -0.00003 0.00001 -0.00002 1.94957 A56 1.92397 0.00000 -0.00001 0.00001 0.00000 1.92397 A57 1.96638 0.00000 0.00000 -0.00002 -0.00002 1.96636 A58 1.85657 0.00000 0.00000 0.00001 0.00001 1.85657 A59 1.88718 0.00000 0.00003 0.00001 0.00004 1.88722 A60 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 D1 -0.06961 0.00069 0.00002 0.00003 0.00005 -0.06955 D2 3.08992 -0.00069 -0.00005 0.00003 -0.00002 3.08990 D3 3.12484 0.00069 0.00005 0.00002 0.00007 3.12491 D4 0.00118 -0.00069 -0.00003 0.00002 -0.00001 0.00118 D5 1.99966 0.00000 0.00048 0.00015 0.00063 2.00028 D6 -2.22334 0.00000 0.00046 0.00017 0.00062 -2.22272 D7 -0.12869 0.00000 0.00046 0.00015 0.00061 -0.12808 D8 -1.19387 0.00000 0.00045 0.00016 0.00061 -1.19326 D9 0.86631 0.00000 0.00044 0.00017 0.00061 0.86692 D10 2.96097 0.00000 0.00044 0.00016 0.00059 2.96156 D11 -2.70526 -0.00267 0.00000 0.00000 0.00000 -2.70526 D12 1.56369 -0.00142 0.00007 -0.00001 0.00006 1.56375 D13 -0.79530 -0.00138 0.00008 -0.00002 0.00006 -0.79524 D14 0.41867 -0.00131 0.00007 0.00000 0.00007 0.41875 D15 -1.59555 -0.00006 0.00014 -0.00001 0.00013 -1.59542 D16 2.32864 -0.00002 0.00015 -0.00002 0.00013 2.32877 D17 0.91212 -0.00027 -0.00012 0.00019 0.00007 0.91219 D18 3.00773 -0.00027 -0.00011 0.00018 0.00007 3.00780 D19 -1.17180 -0.00027 -0.00012 0.00021 0.00009 -1.17171 D20 -1.07771 0.00041 -0.00008 0.00019 0.00012 -1.07760 D21 1.01790 0.00041 -0.00006 0.00018 0.00012 1.01802 D22 3.12156 0.00041 -0.00007 0.00021 0.00014 3.12170 D23 -2.94356 -0.00014 -0.00010 0.00020 0.00010 -2.94346 D24 -0.84795 -0.00014 -0.00009 0.00020 0.00011 -0.84784 D25 1.25571 -0.00014 -0.00009 0.00022 0.00013 1.25584 D26 1.63236 -0.00031 0.00006 0.00009 0.00015 1.63251 D27 -0.55999 -0.00031 0.00006 0.00008 0.00014 -0.55985 D28 -2.59777 -0.00031 0.00005 0.00009 0.00013 -2.59763 D29 -2.68299 0.00047 0.00010 0.00008 0.00018 -2.68281 D30 1.40784 0.00047 0.00011 0.00007 0.00018 1.40802 D31 -0.62993 0.00047 0.00009 0.00008 0.00017 -0.62977 D32 -0.72301 -0.00016 0.00007 0.00009 0.00016 -0.72285 D33 -2.91536 -0.00016 0.00007 0.00008 0.00015 -2.91521 D34 1.33005 -0.00016 0.00006 0.00009 0.00015 1.33019 D35 2.82142 0.00000 0.00009 -0.00018 -0.00009 2.82133 D36 -1.38728 0.00000 0.00010 -0.00018 -0.00008 -1.38735 D37 0.73515 0.00000 0.00010 -0.00021 -0.00010 0.73505 D38 -1.26474 0.00000 0.00012 -0.00014 -0.00002 -1.26476 D39 0.80975 0.00000 0.00013 -0.00014 -0.00001 0.80974 D40 2.93218 0.00000 0.00013 -0.00017 -0.00004 2.93214 D41 0.79546 0.00000 0.00010 -0.00017 -0.00006 0.79540 D42 2.86995 0.00000 0.00011 -0.00016 -0.00005 2.86990 D43 -1.29080 0.00000 0.00011 -0.00019 -0.00008 -1.29088 D44 -3.06733 0.00000 0.00015 0.00017 0.00032 -3.06701 D45 -0.97571 0.00000 0.00016 0.00016 0.00032 -0.97540 D46 1.11504 0.00000 0.00019 0.00019 0.00038 1.11541 D47 0.97126 0.00000 0.00014 0.00018 0.00032 0.97158 D48 3.06288 0.00000 0.00015 0.00017 0.00032 3.06319 D49 -1.12956 0.00000 0.00018 0.00020 0.00038 -1.12918 D50 -1.07436 0.00000 0.00016 0.00018 0.00034 -1.07402 D51 1.01725 0.00000 0.00017 0.00017 0.00034 1.01759 D52 3.10800 0.00000 0.00020 0.00020 0.00040 3.10840 D53 1.22551 0.00000 -0.00017 0.00010 -0.00006 1.22545 D54 -1.89697 0.00000 -0.00015 0.00009 -0.00005 -1.89703 D55 -2.91005 0.00000 -0.00017 0.00007 -0.00010 -2.91015 D56 0.25065 0.00000 -0.00015 0.00006 -0.00009 0.25056 D57 -0.83466 0.00000 -0.00021 0.00006 -0.00015 -0.83480 D58 2.32604 0.00000 -0.00019 0.00005 -0.00014 2.32591 D59 -3.12294 0.00000 0.00001 0.00000 0.00001 -3.12293 D60 0.02232 0.00000 0.00001 -0.00001 0.00001 0.02233 D61 0.00053 0.00000 -0.00001 0.00001 0.00000 0.00054 D62 -3.13739 0.00000 -0.00001 0.00000 0.00000 -3.13739 D63 3.12066 0.00000 -0.00001 0.00000 -0.00001 3.12065 D64 -0.02164 0.00000 -0.00002 -0.00001 -0.00003 -0.02167 D65 -0.00243 0.00000 0.00001 -0.00001 0.00000 -0.00243 D66 3.13845 0.00000 0.00000 -0.00002 -0.00002 3.13844 D67 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D68 -3.13852 0.00000 0.00001 -0.00001 0.00001 -3.13851 D69 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D70 -0.00055 0.00000 0.00001 0.00000 0.00001 -0.00054 D71 -0.00097 0.00000 0.00000 -0.00001 -0.00001 -0.00098 D72 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D73 3.13869 0.00000 -0.00001 0.00000 -0.00001 3.13868 D74 -0.00198 0.00000 -0.00001 0.00001 -0.00001 -0.00199 D75 -0.00089 0.00000 0.00000 0.00001 0.00001 -0.00087 D76 -3.14115 0.00000 -0.00001 0.00001 0.00000 -3.14115 D77 3.13979 0.00000 0.00000 0.00000 0.00001 3.13979 D78 -0.00048 0.00000 -0.00001 0.00000 0.00000 -0.00048 D79 0.00265 0.00000 -0.00001 0.00000 -0.00001 0.00264 D80 -3.13824 0.00000 0.00000 0.00001 0.00001 -3.13823 D81 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D82 0.00203 0.00000 0.00001 0.00001 0.00002 0.00204 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-4.771152D-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) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.52 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5473 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9307 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.097 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8993 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8935 -DE/DX = 0.0 ! ! R14 R(9,18) 1.902 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -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) 1.0963 -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) 1.4066 -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) 1.3965 -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) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0994 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0981 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.0228 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.5139 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.4022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.7302 -DE/DX = 0.0 ! ! A5 A(1,2,34) 115.1229 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.1401 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.6999 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.6902 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 120.6923 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 106.9675 -DE/DX = -0.0009 ! ! A11 A(4,3,9) 98.4653 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 112.2057 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.1748 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.439 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0873 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6299 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2857 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0399 -DE/DX = 0.0 ! ! A19 A(3,9,10) 115.4128 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.5266 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.5591 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.0043 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.3123 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6585 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.6655 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.3505 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4697 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.0013 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.4775 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6123 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7953 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5775 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.2791 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5783 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1529 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2812 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4503 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.4331 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1081 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7092 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.7874 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5031 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9575 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.968 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0744 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.567 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1907 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2423 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0438 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.067 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8891 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6142 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8117 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5741 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.7033 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2356 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.6653 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3734 -DE/DX = 0.0 ! ! A59 A(30,29,32) 108.1275 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.4469 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.9882 -DE/DX = 0.0007 ! ! D2 D(29,1,2,34) 177.0393 -DE/DX = -0.0007 ! ! D3 D(33,1,2,3) 179.0403 -DE/DX = 0.0007 ! ! D4 D(33,1,2,34) 0.0678 -DE/DX = -0.0007 ! ! D5 D(2,1,29,30) 114.572 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -127.3883 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -7.3731 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -68.4037 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 49.636 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 169.6511 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -155.0001 -DE/DX = -0.0027 ! ! D12 D(1,2,3,5) 89.5931 -DE/DX = -0.0014 ! ! D13 D(1,2,3,9) -45.5672 -DE/DX = -0.0014 ! ! D14 D(34,2,3,4) 23.9883 -DE/DX = -0.0013 ! ! D15 D(34,2,3,5) -91.4185 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 133.4212 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.2605 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 172.3302 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -67.139 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -61.7485 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 58.3213 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) 178.852 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -168.6536 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.5839 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 71.9469 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 93.5275 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -32.0851 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -148.841 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -153.7241 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 80.6634 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -36.0926 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -41.4255 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) -167.038 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 76.206 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 161.6554 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -79.4851 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 42.1213 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -72.4641 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 46.3953 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 168.0017 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 45.5767 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 164.4361 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -73.9575 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.7448 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.9043 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.887 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 55.6494 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.4899 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -64.7188 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.5563 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.2843 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.0755 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.2167 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.6886 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -166.7335 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 14.3612 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -47.8222 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 133.2724 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.9314 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.279 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0306 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7589 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.8006 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.24 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1392 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8201 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.0655 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8239 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8577 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0317 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0554 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) 179.9971 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8338 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.1137 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) -0.0509 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9749 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.8966 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0274 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.1518 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.808 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) -179.9241 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01265286 RMS(Int)= 0.00514417 Iteration 2 RMS(Cart)= 0.00011258 RMS(Int)= 0.00514398 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00514398 Iteration 1 RMS(Cart)= 0.00774158 RMS(Int)= 0.00314576 Iteration 2 RMS(Cart)= 0.00473635 RMS(Int)= 0.00349953 Iteration 3 RMS(Cart)= 0.00289749 RMS(Int)= 0.00400016 Iteration 4 RMS(Cart)= 0.00177246 RMS(Int)= 0.00437768 Iteration 5 RMS(Cart)= 0.00108421 RMS(Int)= 0.00462847 Iteration 6 RMS(Cart)= 0.00066319 RMS(Int)= 0.00478805 Iteration 7 RMS(Cart)= 0.00040565 RMS(Int)= 0.00488773 Iteration 8 RMS(Cart)= 0.00024812 RMS(Int)= 0.00494943 Iteration 9 RMS(Cart)= 0.00015177 RMS(Int)= 0.00498742 Iteration 10 RMS(Cart)= 0.00009283 RMS(Int)= 0.00501076 Iteration 11 RMS(Cart)= 0.00005678 RMS(Int)= 0.00502507 Iteration 12 RMS(Cart)= 0.00003473 RMS(Int)= 0.00503383 Iteration 13 RMS(Cart)= 0.00002124 RMS(Int)= 0.00503920 Iteration 14 RMS(Cart)= 0.00001299 RMS(Int)= 0.00504248 Iteration 15 RMS(Cart)= 0.00000795 RMS(Int)= 0.00504449 Iteration 16 RMS(Cart)= 0.00000486 RMS(Int)= 0.00504572 Iteration 17 RMS(Cart)= 0.00000297 RMS(Int)= 0.00504647 Iteration 18 RMS(Cart)= 0.00000182 RMS(Int)= 0.00504693 Iteration 19 RMS(Cart)= 0.00000111 RMS(Int)= 0.00504721 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.00504739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495239 0.554543 -0.204027 2 6 0 1.712419 0.491091 0.352596 3 6 0 2.156625 0.303720 1.794072 4 1 0 3.116216 0.840386 1.862158 5 6 0 2.393723 -1.184625 2.144658 6 1 0 3.076115 -1.657031 1.426919 7 1 0 2.832980 -1.296208 3.143644 8 1 0 1.454946 -1.749484 2.121681 9 14 0 1.261314 1.256343 3.214894 10 6 0 -0.147142 0.310672 4.068938 11 1 0 -0.367006 0.772888 5.038988 12 1 0 -1.074148 0.330472 3.487540 13 1 0 0.105689 -0.739734 4.254451 14 6 0 0.634771 2.933338 2.598135 15 1 0 0.192782 3.509730 3.419437 16 1 0 1.445879 3.534484 2.170762 17 1 0 -0.125265 2.811664 1.819075 18 6 0 2.614651 1.554117 4.517729 19 6 0 3.658425 2.466125 4.267164 20 6 0 4.676436 2.688439 5.194872 21 6 0 4.677584 1.996810 6.408066 22 6 0 3.656196 1.087252 6.682861 23 6 0 2.640014 0.873253 5.748312 24 1 0 1.853945 0.161200 5.988527 25 1 0 3.648890 0.544616 7.625108 26 1 0 5.468982 2.167058 7.133656 27 1 0 5.467040 3.401292 4.973300 28 1 0 3.679504 3.019920 3.329885 29 6 0 -0.848833 0.350123 0.434951 30 1 0 -1.445019 1.273886 0.432244 31 1 0 -1.428005 -0.393782 -0.128248 32 1 0 -0.775412 -0.003584 1.464517 33 1 0 0.460224 0.735438 -1.279368 34 1 0 2.544824 0.652233 -0.336035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339918 0.000000 3 C 2.610654 1.519960 0.000000 4 H 3.349678 2.090797 1.101572 0.000000 5 C 3.485006 2.546307 1.547351 2.168518 0.000000 6 H 3.769876 2.761931 2.196544 2.535377 1.097258 7 H 4.482991 3.498577 2.199675 2.507481 1.096982 8 H 3.411524 2.866379 2.194386 3.087815 1.095854 9 Si 3.573292 2.996975 1.930754 2.333147 2.895873 10 C 4.327858 4.159533 3.237655 3.974919 3.520619 11 H 5.317926 5.134752 4.137428 4.714832 4.453159 12 H 4.017568 4.197455 3.647800 4.523387 4.015592 13 H 4.658855 4.395564 3.368769 4.157297 3.143923 14 C 3.678348 3.488315 3.142841 3.328615 4.500796 15 H 4.685520 4.563660 4.095973 4.254055 5.339117 16 H 3.927261 3.555139 3.329397 3.184874 4.813426 17 H 3.093956 3.303438 3.390786 3.794073 4.735148 18 C 5.271246 4.392309 3.031763 2.795180 3.630562 19 C 5.800986 4.797035 3.612144 2.953146 4.408228 20 C 7.154301 6.087805 4.858165 4.117835 5.432790 21 C 7.955621 6.908553 5.523652 4.943730 5.789144 22 C 7.596357 6.648754 5.173287 4.857128 5.229775 23 C 6.334980 5.488190 4.024183 3.915359 4.157143 24 H 6.352048 5.647351 4.207776 4.368242 4.108276 25 H 8.440436 7.526102 6.023775 5.795068 5.882266 26 H 9.009990 7.931167 6.553999 5.923197 6.751378 27 H 7.721884 6.627017 5.537264 4.665171 6.202993 28 H 5.357813 4.373631 3.472121 2.687356 4.553701 29 C 1.502201 2.566449 3.298808 4.242509 3.974005 30 H 2.164924 3.254001 3.970848 4.799733 4.869556 31 H 2.145678 3.297950 4.126911 5.112224 4.516319 32 H 2.170276 2.769544 2.966459 4.001896 3.449762 33 H 1.091012 2.071474 3.536974 4.115154 4.375958 34 H 2.056154 1.092281 2.193060 2.279022 3.090423 6 7 8 9 10 6 H 0.000000 7 H 1.771003 0.000000 8 H 1.766190 1.774498 0.000000 9 Si 3.870156 2.998454 3.204311 0.000000 10 C 4.608851 3.509895 3.256185 1.899325 0.000000 11 H 5.550372 4.255983 4.265272 2.492483 1.096805 12 H 5.041925 4.246175 3.547972 2.527045 1.094420 13 H 4.202356 2.996944 2.718234 2.529916 1.096217 14 C 5.329483 4.797787 4.777920 1.893479 3.106932 15 H 6.243329 5.490332 5.562065 2.502269 3.281977 16 H 5.492066 5.119192 5.284204 2.512807 4.066172 17 H 5.511066 5.232619 4.836601 2.507974 3.364123 18 C 4.480795 3.171770 4.242610 1.901990 3.061874 19 C 5.040485 4.012331 5.218216 2.883918 4.378083 20 C 5.970059 4.845954 6.286307 4.199317 5.494398 21 C 6.381777 4.990288 6.541652 4.734504 5.620726 22 C 5.957559 4.345644 5.804906 4.217919 4.679856 23 C 5.026625 3.395304 4.629858 2.909601 3.302278 24 H 5.060428 3.343039 4.331560 3.040326 2.776961 25 H 6.602489 4.913030 6.353266 5.065280 5.206817 26 H 7.274360 5.904483 7.521415 5.821560 6.661796 27 H 6.624196 5.687919 7.124544 5.037949 6.472160 28 H 5.085197 4.402300 5.399595 2.995174 4.746520 29 C 4.518615 4.858309 3.544123 3.605834 3.701322 30 H 5.479079 5.679643 4.517164 3.881712 3.979674 31 H 4.929649 5.447535 3.900195 4.596950 4.444461 32 H 4.191605 4.184595 2.907667 2.966393 2.697496 33 H 4.459908 5.414849 4.327984 4.594723 5.399416 34 H 2.953468 3.998452 3.605058 3.823800 5.173696 11 12 13 14 15 11 H 0.000000 12 H 1.761468 0.000000 13 H 1.768323 1.767911 0.000000 14 C 3.410112 3.238265 4.063837 0.000000 15 H 3.229026 3.423074 4.331603 1.096412 0.000000 16 H 4.374892 4.283706 4.940325 1.096321 1.769196 17 H 3.818754 3.136952 4.312403 1.095167 1.774713 18 C 3.126070 4.020676 3.409687 3.083345 3.300927 19 C 4.434733 5.250340 4.785355 3.485173 3.717315 20 C 5.397216 6.445480 5.790379 4.810205 4.891814 21 C 5.368449 6.662475 5.747082 5.633560 5.597703 22 C 4.357441 5.758380 4.673452 5.405740 5.339810 23 C 3.091179 4.381861 3.355020 4.264806 4.285279 24 H 2.491668 3.854518 2.622041 4.545975 4.535673 25 H 4.782003 6.282708 5.056200 6.329405 6.198730 26 H 6.355321 7.712313 6.745679 6.672911 6.590636 27 H 6.399134 7.377301 6.812410 5.404740 5.499459 28 H 4.934007 5.463991 5.268964 3.132628 3.522097 29 C 4.648445 3.060956 4.085031 3.681500 4.469367 30 H 4.757647 3.219070 4.590058 3.430800 4.074888 31 H 5.402514 3.704548 4.656173 4.770528 5.518191 32 H 3.680563 2.072066 3.016949 3.449524 4.135516 33 H 6.372388 5.024113 5.738029 4.460522 5.463240 34 H 6.114260 5.274487 5.381404 4.178648 5.272662 16 17 18 19 20 16 H 0.000000 17 H 1.764836 0.000000 18 C 3.285747 4.046146 0.000000 19 C 3.229807 4.519828 1.408547 0.000000 20 C 4.505278 5.870904 2.448707 1.395139 0.000000 21 C 5.546449 6.692546 2.832851 2.417106 1.396493 22 C 5.588692 6.397613 2.447565 2.781526 2.412219 23 C 4.615947 5.181033 1.406611 2.401707 2.783560 24 H 5.110860 5.322269 2.163825 3.395867 3.870824 25 H 6.598671 7.286547 3.427032 3.868859 3.399687 26 H 6.533416 7.743118 3.919946 3.403577 2.158437 27 H 4.903233 6.447532 3.428662 2.155054 1.087341 28 H 2.568545 4.099046 2.166440 1.088865 2.140544 29 C 4.291724 2.915225 5.487659 6.283207 7.658535 30 H 4.060793 2.455568 5.766337 6.494088 7.883895 31 H 5.382930 3.970401 6.459294 7.305510 8.666019 32 H 4.236843 2.911018 4.820898 5.797689 7.133384 33 H 4.550776 3.775429 6.238439 6.632328 7.969092 34 H 3.974806 4.054259 4.937336 5.071464 6.267442 21 22 23 24 25 21 C 0.000000 22 C 1.395006 0.000000 23 C 2.418542 1.397069 0.000000 24 H 3.393879 2.141910 1.087487 0.000000 25 H 2.155984 1.087353 2.155968 2.459113 0.000000 26 H 1.087096 2.157636 3.405315 4.289905 2.487283 27 H 2.157399 3.399491 3.870879 4.958159 4.300971 28 H 3.393835 3.870168 3.396691 4.309678 4.957520 29 C 8.302467 7.737895 6.377893 6.179231 8.483260 30 H 8.585996 8.070157 6.716292 6.556944 8.844040 31 H 9.258323 8.627500 7.258658 6.963773 9.315041 32 H 7.627280 6.932545 5.548412 5.235201 7.604462 33 H 8.858545 8.586914 7.359264 7.422567 9.460111 34 H 7.199962 7.119641 6.089104 6.381105 8.038055 26 27 28 29 30 26 H 0.000000 27 H 2.488067 0.000000 28 H 4.289322 2.457955 0.000000 29 C 9.385557 8.354430 6.001191 0.000000 30 H 9.670062 8.539532 6.140496 1.099447 0.000000 31 H 10.337388 9.379234 7.049730 1.098193 1.759420 32 H 8.708805 7.929246 5.698021 1.091103 1.773667 33 H 9.895260 8.442206 6.068594 2.191116 2.617153 34 H 8.163435 6.654751 4.509147 3.493221 4.110420 31 32 33 34 31 H 0.000000 32 H 1.764946 0.000000 33 H 2.483068 3.098686 0.000000 34 H 4.113478 3.833543 2.289620 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1823476 0.3343552 0.3291043 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.3648254596 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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-13362/153676/Gau-20537.chk" B after Tr= 0.003385 -0.012561 -0.002364 Rot= 1.000000 0.000232 0.000107 -0.000417 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) = -796.930325215 A.U. after 11 cycles NFock= 11 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 0.000059697 -0.004117603 -0.000633800 2 6 0.000277835 0.006965956 0.000893330 3 6 -0.004925327 0.003681084 0.001863191 4 1 0.003548328 -0.006017226 -0.001763347 5 6 0.001768140 0.001428287 -0.000624161 6 1 0.000075351 -0.000178648 0.000024860 7 1 0.000011769 -0.000027808 -0.000067355 8 1 -0.000081588 0.000428552 -0.000072358 9 14 -0.001048631 -0.000670030 0.000398678 10 6 -0.000063038 0.000166405 0.000402059 11 1 -0.000092219 -0.000063219 0.000053806 12 1 0.000022143 -0.000047779 0.000239819 13 1 0.000024264 -0.000005189 -0.000024379 14 6 0.000034787 0.000151677 -0.000062083 15 1 0.000059452 0.000004326 0.000043040 16 1 -0.000012107 0.000047172 0.000004440 17 1 0.000234811 0.000154930 0.000290793 18 6 -0.000039036 0.000009376 -0.000029824 19 6 0.000008568 -0.000027463 0.000051326 20 6 0.000018726 0.000005034 0.000002781 21 6 0.000001528 0.000013950 -0.000004223 22 6 -0.000030163 0.000000364 -0.000015649 23 6 0.000001214 -0.000011403 0.000024982 24 1 -0.000004089 0.000007225 -0.000005173 25 1 -0.000008438 0.000002453 0.000000904 26 1 -0.000011058 0.000003701 0.000002015 27 1 -0.000005600 0.000000005 0.000006262 28 1 0.000022173 0.000048253 0.000009818 29 6 -0.000082834 -0.000602964 -0.000324972 30 1 0.000074140 -0.000129541 -0.000106102 31 1 -0.000003489 0.000019261 0.000015961 32 1 -0.000061480 0.000037436 -0.000362543 33 1 0.000000858 0.000009609 -0.000008397 34 1 0.000225314 -0.001286185 -0.000223700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965956 RMS 0.001292261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005003499 RMS 0.000747409 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 --- 0.00038 0.00090 0.00127 0.00177 0.00259 Eigenvalues --- 0.00393 0.00733 0.01289 0.01946 0.02012 Eigenvalues --- 0.02094 0.02139 0.02167 0.02266 0.02362 Eigenvalues --- 0.02377 0.02497 0.02635 0.02791 0.02975 Eigenvalues --- 0.03226 0.03479 0.03612 0.04259 0.04580 Eigenvalues --- 0.05038 0.05069 0.05269 0.05405 0.05422 Eigenvalues --- 0.06771 0.07100 0.08104 0.09248 0.11678 Eigenvalues --- 0.12131 0.12838 0.12892 0.13224 0.13707 Eigenvalues --- 0.14055 0.14373 0.14776 0.14945 0.15197 Eigenvalues --- 0.15580 0.15865 0.15891 0.15992 0.16059 Eigenvalues --- 0.16084 0.16379 0.16414 0.16591 0.17000 Eigenvalues --- 0.17518 0.18657 0.18933 0.19697 0.20014 Eigenvalues --- 0.20112 0.21969 0.21994 0.23164 0.28122 Eigenvalues --- 0.28847 0.32623 0.33510 0.33716 0.33823 Eigenvalues --- 0.33924 0.33991 0.34044 0.34068 0.34101 Eigenvalues --- 0.34249 0.34338 0.34418 0.34536 0.34630 Eigenvalues --- 0.34731 0.34973 0.35111 0.35130 0.35140 Eigenvalues --- 0.35159 0.35225 0.36518 0.41447 0.41624 Eigenvalues --- 0.41996 0.45488 0.45726 0.46656 0.59778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.90005600D-04 EMin= 3.77593427D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06942389 RMS(Int)= 0.00299468 Iteration 2 RMS(Cart)= 0.00400621 RMS(Int)= 0.00017147 Iteration 3 RMS(Cart)= 0.00001297 RMS(Int)= 0.00017123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017123 Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00001120 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001226 Iteration 5 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001297 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001342 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001370 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53208 0.00040 0.00000 -0.00045 -0.00045 2.53163 R2 2.83875 -0.00015 0.00000 -0.00147 -0.00147 2.83728 R3 2.06171 0.00001 0.00000 0.00030 0.00030 2.06202 R4 2.87231 0.00067 0.00000 -0.00048 -0.00048 2.87183 R5 2.06411 0.00012 0.00000 0.00102 0.00102 2.06513 R6 2.08167 0.00005 0.00000 0.00085 0.00085 2.08252 R7 2.92407 -0.00149 0.00000 0.00283 0.00283 2.92690 R8 3.64860 0.00129 0.00000 -0.00331 -0.00331 3.64529 R9 2.07352 0.00011 0.00000 0.00030 0.00030 2.07382 R10 2.07300 -0.00006 0.00000 -0.00002 -0.00002 2.07298 R11 2.07086 -0.00015 0.00000 -0.00023 -0.00023 2.07063 R12 3.58920 0.00036 0.00000 0.00182 0.00182 3.59102 R13 3.57816 0.00012 0.00000 0.00002 0.00002 3.57817 R14 3.59424 0.00001 0.00000 0.00049 0.00049 3.59473 R15 2.07266 0.00004 0.00000 0.00017 0.00017 2.07283 R16 2.06815 -0.00015 0.00000 0.00009 0.00009 2.06824 R17 2.07155 0.00001 0.00000 -0.00002 -0.00002 2.07153 R18 2.07192 0.00001 0.00000 0.00018 0.00018 2.07210 R19 2.07175 0.00001 0.00000 -0.00019 -0.00019 2.07155 R20 2.06957 -0.00039 0.00000 -0.00090 -0.00090 2.06867 R21 2.66177 0.00005 0.00000 0.00012 0.00012 2.66189 R22 2.65811 0.00000 0.00000 -0.00017 -0.00017 2.65794 R23 2.63643 0.00000 0.00000 -0.00005 -0.00005 2.63638 R24 2.05766 0.00002 0.00000 0.00005 0.00005 2.05770 R25 2.63899 -0.00002 0.00000 0.00011 0.00011 2.63910 R26 2.05478 0.00000 0.00000 -0.00002 -0.00002 2.05475 R27 2.63618 0.00001 0.00000 -0.00020 -0.00020 2.63597 R28 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05431 R29 2.64008 -0.00002 0.00000 0.00009 0.00009 2.64016 R30 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R31 2.05505 -0.00001 0.00000 -0.00019 -0.00019 2.05486 R32 2.07765 -0.00014 0.00000 -0.00087 -0.00087 2.07678 R33 2.07528 -0.00002 0.00000 0.00051 0.00051 2.07580 R34 2.06189 -0.00036 0.00000 -0.00076 -0.00076 2.06112 A1 2.25187 0.00122 0.00000 0.01022 0.01021 2.26209 A2 2.03360 -0.00060 0.00000 -0.00455 -0.00455 2.02904 A3 1.99665 -0.00064 0.00000 -0.00553 -0.00553 1.99112 A4 2.29867 0.00249 0.00000 0.01700 0.01642 2.31509 A5 2.00798 -0.00103 0.00000 -0.00265 -0.00323 2.00474 A6 1.97509 -0.00134 0.00000 -0.01116 -0.01175 1.96334 A7 1.82672 -0.00012 0.00000 -0.00354 -0.00522 1.82150 A8 1.95868 -0.00157 0.00000 -0.02480 -0.02498 1.93370 A9 2.09619 0.00262 0.00000 0.04086 0.04070 2.13689 A10 1.89771 -0.00224 0.00000 -0.03728 -0.03749 1.86022 A11 1.68916 0.00184 0.00000 0.03332 0.03299 1.72215 A12 1.95940 -0.00057 0.00000 -0.00913 -0.00878 1.95063 A13 1.94035 0.00034 0.00000 -0.00075 -0.00075 1.93961 A14 1.94500 0.00012 0.00000 0.00161 0.00162 1.94661 A15 1.93883 -0.00067 0.00000 -0.00195 -0.00195 1.93688 A16 1.87850 -0.00014 0.00000 -0.00074 -0.00074 1.87776 A17 1.87248 0.00015 0.00000 0.00019 0.00019 1.87267 A18 1.88566 0.00022 0.00000 0.00169 0.00169 1.88735 A19 2.01430 0.00033 0.00000 -0.00414 -0.00424 2.01006 A20 1.92914 0.00015 0.00000 0.01102 0.01102 1.94016 A21 1.82489 -0.00024 0.00000 -0.00398 -0.00400 1.82089 A22 1.91991 0.00004 0.00000 0.00652 0.00651 1.92641 A23 1.87296 -0.00019 0.00000 -0.00725 -0.00727 1.86569 A24 1.89642 -0.00014 0.00000 -0.00362 -0.00358 1.89284 A25 1.91401 0.00013 0.00000 -0.00194 -0.00196 1.91206 A26 1.96085 0.00026 0.00000 0.00995 0.00995 1.97080 A27 1.96292 -0.00012 0.00000 -0.00566 -0.00566 1.95726 A28 1.86756 -0.00018 0.00000 -0.00116 -0.00117 1.86639 A29 1.87588 -0.00004 0.00000 0.00021 0.00019 1.87607 A30 1.87821 -0.00007 0.00000 -0.00155 -0.00154 1.87668 A31 1.93371 -0.00011 0.00000 -0.00260 -0.00261 1.93110 A32 1.94744 0.00004 0.00000 -0.00183 -0.00183 1.94561 A33 1.94223 0.00018 0.00000 0.00524 0.00524 1.94747 A34 1.87758 -0.00002 0.00000 -0.00041 -0.00042 1.87716 A35 1.88758 -0.00003 0.00000 -0.00175 -0.00175 1.88583 A36 1.87241 -0.00007 0.00000 0.00129 0.00129 1.87370 A37 2.10225 0.00012 0.00000 0.00181 0.00180 2.10406 A38 2.13686 -0.00009 0.00000 -0.00165 -0.00165 2.13520 A39 2.04393 -0.00003 0.00000 -0.00013 -0.00013 2.04380 A40 2.12422 0.00001 0.00000 -0.00015 -0.00015 2.12407 A41 2.09068 0.00004 0.00000 0.00045 0.00045 2.09113 A42 2.06828 -0.00005 0.00000 -0.00030 -0.00030 2.06798 A43 2.09365 0.00000 0.00000 0.00023 0.00023 2.09389 A44 2.09384 0.00000 0.00000 -0.00006 -0.00006 2.09378 A45 2.09569 0.00000 0.00000 -0.00017 -0.00017 2.09551 A46 2.08684 0.00000 0.00000 -0.00012 -0.00012 2.08672 A47 2.09773 0.00000 0.00000 0.00004 0.00004 2.09777 A48 2.09862 0.00000 0.00000 0.00008 0.00008 2.09870 A49 2.09516 0.00001 0.00000 -0.00010 -0.00010 2.09506 A50 2.09555 0.00000 0.00000 0.00017 0.00017 2.09572 A51 2.09248 -0.00001 0.00000 -0.00007 -0.00007 2.09241 A52 2.12256 0.00001 0.00000 0.00027 0.00027 2.12283 A53 2.09111 -0.00001 0.00000 -0.00015 -0.00015 2.09096 A54 2.06951 0.00000 0.00000 -0.00012 -0.00012 2.06940 A55 1.94959 -0.00006 0.00000 -0.00286 -0.00286 1.94672 A56 1.92400 0.00000 0.00000 -0.00113 -0.00113 1.92287 A57 1.96631 0.00008 0.00000 0.00364 0.00364 1.96994 A58 1.85657 -0.00003 0.00000 -0.00049 -0.00049 1.85608 A59 1.88724 0.00006 0.00000 0.00073 0.00074 1.88797 A60 1.87529 -0.00006 0.00000 0.00000 0.00000 1.87530 D1 -0.09207 0.00060 0.00000 0.04381 0.04392 -0.04815 D2 3.11241 -0.00184 0.00000 -0.02461 -0.02472 3.08769 D3 3.10239 0.00095 0.00000 0.04074 0.04085 -3.13994 D4 0.02369 -0.00149 0.00000 -0.02769 -0.02779 -0.00410 D5 2.00028 0.00023 0.00000 0.06135 0.06134 2.06162 D6 -2.22270 0.00015 0.00000 0.05821 0.05821 -2.16449 D7 -0.12808 0.00014 0.00000 0.05985 0.05985 -0.06823 D8 -1.19327 -0.00011 0.00000 0.06438 0.06438 -1.12889 D9 0.86694 -0.00019 0.00000 0.06124 0.06124 0.92818 D10 2.96156 -0.00020 0.00000 0.06289 0.06289 3.02444 D11 -2.61800 -0.00500 0.00000 0.00000 0.00001 -2.61799 D12 1.61022 -0.00145 0.00000 0.05932 0.05912 1.66934 D13 -0.75006 -0.00162 0.00000 0.05735 0.05740 -0.69266 D14 0.46162 -0.00259 0.00000 0.06764 0.06762 0.52925 D15 -1.59335 0.00096 0.00000 0.12696 0.12674 -1.46661 D16 2.32956 0.00079 0.00000 0.12499 0.12501 2.45458 D17 0.92119 -0.00143 0.00000 -0.02185 -0.02170 0.89949 D18 3.01680 -0.00130 0.00000 -0.02221 -0.02205 2.99475 D19 -1.16270 -0.00140 0.00000 -0.02030 -0.02015 -1.18285 D20 -1.09110 0.00098 0.00000 0.01937 0.01921 -1.07189 D21 1.00452 0.00111 0.00000 0.01902 0.01885 1.02337 D22 3.10820 0.00101 0.00000 0.02092 0.02076 3.12895 D23 -2.93899 0.00026 0.00000 0.00387 0.00388 -2.93511 D24 -0.84338 0.00039 0.00000 0.00351 0.00352 -0.83986 D25 1.26030 0.00028 0.00000 0.00542 0.00543 1.26573 D26 1.64237 -0.00058 0.00000 -0.00028 -0.00057 1.64180 D27 -0.54999 -0.00102 0.00000 -0.01528 -0.01554 -0.56553 D28 -2.58778 -0.00080 0.00000 -0.01414 -0.01441 -2.60218 D29 -2.69788 0.00143 0.00000 0.03219 0.03256 -2.66533 D30 1.39295 0.00099 0.00000 0.01720 0.01758 1.41053 D31 -0.64484 0.00121 0.00000 0.01833 0.01872 -0.62612 D32 -0.71761 -0.00035 0.00000 0.00409 0.00397 -0.71364 D33 -2.90997 -0.00079 0.00000 -0.01090 -0.01100 -2.92097 D34 1.33543 -0.00057 0.00000 -0.00976 -0.00987 1.32556 D35 2.82133 -0.00028 0.00000 0.02435 0.02437 2.84570 D36 -1.38735 -0.00026 0.00000 0.02791 0.02793 -1.35942 D37 0.73505 -0.00024 0.00000 0.02905 0.02907 0.76412 D38 -1.26476 0.00021 0.00000 0.04162 0.04162 -1.22315 D39 0.80974 0.00023 0.00000 0.04518 0.04518 0.85492 D40 2.93214 0.00025 0.00000 0.04632 0.04631 2.97845 D41 0.79540 -0.00004 0.00000 0.03667 0.03665 0.83205 D42 2.86990 -0.00002 0.00000 0.04023 0.04022 2.91012 D43 -1.29088 0.00000 0.00000 0.04137 0.04135 -1.24953 D44 -3.06701 0.00033 0.00000 0.01805 0.01808 -3.04892 D45 -0.97540 0.00026 0.00000 0.01456 0.01460 -0.96080 D46 1.11541 0.00032 0.00000 0.01852 0.01856 1.13397 D47 0.97159 -0.00024 0.00000 0.01004 0.01001 0.98159 D48 3.06319 -0.00031 0.00000 0.00655 0.00652 3.06971 D49 -1.12918 -0.00025 0.00000 0.01051 0.01048 -1.11870 D50 -1.07402 0.00004 0.00000 0.01719 0.01719 -1.05683 D51 1.01759 -0.00003 0.00000 0.01370 0.01370 1.03129 D52 3.10840 0.00003 0.00000 0.01766 0.01766 3.12607 D53 1.22545 -0.00005 0.00000 -0.00517 -0.00517 1.22029 D54 -1.89702 -0.00005 0.00000 -0.00650 -0.00649 -1.90352 D55 -2.91015 0.00011 0.00000 -0.01587 -0.01588 -2.92603 D56 0.25056 0.00011 0.00000 -0.01720 -0.01721 0.23335 D57 -0.83480 -0.00003 0.00000 -0.01413 -0.01413 -0.84893 D58 2.32591 -0.00003 0.00000 -0.01546 -0.01546 2.31045 D59 -3.12293 0.00001 0.00000 -0.00085 -0.00085 -3.12378 D60 0.02233 0.00001 0.00000 -0.00179 -0.00179 0.02054 D61 0.00054 0.00001 0.00000 0.00039 0.00039 0.00093 D62 -3.13739 0.00001 0.00000 -0.00055 -0.00054 -3.13793 D63 3.12065 0.00000 0.00000 0.00121 0.00120 3.12185 D64 -0.02167 0.00000 0.00000 0.00125 0.00125 -0.02042 D65 -0.00243 0.00000 0.00000 -0.00010 -0.00010 -0.00253 D66 3.13844 0.00000 0.00000 -0.00005 -0.00005 3.13838 D67 0.00114 0.00000 0.00000 -0.00008 -0.00008 0.00107 D68 -3.13851 0.00000 0.00000 -0.00030 -0.00030 -3.13881 D69 3.13912 -0.00001 0.00000 0.00085 0.00085 3.13996 D70 -0.00054 -0.00001 0.00000 0.00063 0.00063 0.00009 D71 -0.00098 0.00000 0.00000 -0.00053 -0.00053 -0.00151 D72 3.14154 0.00000 0.00000 -0.00013 -0.00013 3.14141 D73 3.13868 0.00000 0.00000 -0.00031 -0.00031 3.13837 D74 -0.00199 0.00000 0.00000 0.00009 0.00009 -0.00190 D75 -0.00087 0.00000 0.00000 0.00081 0.00081 -0.00006 D76 -3.14115 0.00000 0.00000 0.00013 0.00013 -3.14102 D77 3.13979 0.00000 0.00000 0.00041 0.00041 3.14021 D78 -0.00048 0.00000 0.00000 -0.00027 -0.00027 -0.00075 D79 0.00264 0.00000 0.00000 -0.00050 -0.00050 0.00214 D80 -3.13823 0.00000 0.00000 -0.00054 -0.00055 -3.13878 D81 -3.14027 0.00000 0.00000 0.00019 0.00019 -3.14008 D82 0.00204 0.00000 0.00000 0.00014 0.00014 0.00218 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.450782 0.001800 NO RMS Displacement 0.070533 0.001200 NO Predicted change in Energy=-3.794814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514236 0.525643 -0.242454 2 6 0 1.713771 0.449799 0.349241 3 6 0 2.138339 0.314133 1.802113 4 1 0 3.112920 0.826232 1.851106 5 6 0 2.399908 -1.169376 2.162265 6 1 0 3.084551 -1.636355 1.442879 7 1 0 2.847753 -1.268862 3.158704 8 1 0 1.468668 -1.746614 2.147663 9 14 0 1.245412 1.250703 3.232700 10 6 0 -0.130452 0.271856 4.104453 11 1 0 -0.364168 0.744367 5.066369 12 1 0 -1.061397 0.241162 3.529773 13 1 0 0.165340 -0.763625 4.309268 14 6 0 0.591553 2.928694 2.647797 15 1 0 0.169690 3.493328 3.487765 16 1 0 1.388654 3.538405 2.206685 17 1 0 -0.189666 2.814337 1.889529 18 6 0 2.610994 1.552863 4.522058 19 6 0 3.648858 2.469726 4.264404 20 6 0 4.673705 2.694330 5.183958 21 6 0 4.688106 2.000460 6.395854 22 6 0 3.672531 1.086752 6.677786 23 6 0 2.649550 0.870214 5.751206 24 1 0 1.868535 0.154561 5.996684 25 1 0 3.675204 0.542308 7.619010 26 1 0 5.485033 2.172532 7.114929 27 1 0 5.459618 3.410662 4.957037 28 1 0 3.660542 3.025013 3.327815 29 6 0 -0.857906 0.444400 0.361613 30 1 0 -1.423552 1.373454 0.204541 31 1 0 -1.437007 -0.355266 -0.119842 32 1 0 -0.838174 0.234959 1.431834 33 1 0 0.517304 0.619106 -1.329613 34 1 0 2.566131 0.486742 -0.333671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339679 0.000000 3 C 2.619676 1.519705 0.000000 4 H 3.350598 2.086844 1.102023 0.000000 5 C 3.494499 2.525781 1.548847 2.141881 0.000000 6 H 3.757806 2.725274 2.197446 2.496355 1.097416 7 H 4.498158 3.483216 2.202154 2.483857 1.096974 8 H 3.433184 2.849321 2.194207 3.067743 1.095731 9 Si 3.624503 3.029050 1.929004 2.361475 2.887122 10 C 4.401776 4.187414 3.232641 3.988028 3.500281 11 H 5.385447 5.162935 4.135578 4.736535 4.442561 12 H 4.097956 4.226212 3.637093 4.537087 3.979991 13 H 4.743639 4.421747 3.367508 4.154327 3.125307 14 C 3.759545 3.561973 3.153356 3.378218 4.505559 15 H 4.779162 4.636549 4.101741 4.295889 5.335881 16 H 3.979902 3.618741 3.334911 3.233483 4.815371 17 H 3.206080 3.403909 3.417348 3.855012 4.759227 18 C 5.305860 4.408419 3.025880 2.813167 3.608845 19 C 5.823838 4.811775 3.604321 2.968554 4.384282 20 C 7.172888 6.097017 4.850803 4.127195 5.406385 21 C 7.978935 6.914676 5.517922 4.951238 5.762550 22 C 7.627542 6.655294 5.169417 4.865992 5.205728 23 C 6.371990 5.498514 4.020683 3.927777 4.135546 24 H 6.395207 5.657273 4.206267 4.380121 4.091202 25 H 8.473170 7.530293 6.020822 5.802197 5.859377 26 H 9.030623 7.935034 6.548283 5.928514 6.724226 27 H 7.734006 6.635501 5.529280 4.672588 6.176514 28 H 5.375213 4.392442 3.463197 2.704662 4.532173 29 C 1.501423 2.571712 3.327085 4.258151 4.057090 30 H 2.161853 3.273663 4.044931 4.856975 4.991745 31 H 2.144384 3.285661 4.114014 5.097295 4.537919 32 H 2.171807 2.780393 3.000501 4.017031 3.604284 33 H 1.091173 2.068513 3.539558 4.110608 4.351560 34 H 2.054291 1.092818 2.185034 2.277604 3.000009 6 7 8 9 10 6 H 0.000000 7 H 1.770644 0.000000 8 H 1.766339 1.775479 0.000000 9 Si 3.862770 2.986834 3.195475 0.000000 10 C 4.589280 3.483957 3.234260 1.900289 0.000000 11 H 5.539962 4.243668 4.252426 2.491880 1.096892 12 H 5.006903 4.207056 3.501816 2.535507 1.094467 13 H 4.183256 2.962161 2.708776 2.526474 1.096204 14 C 5.339151 4.792801 4.783093 1.893488 3.114791 15 H 6.244327 5.473459 5.562393 2.500321 3.293671 16 H 5.498873 5.113230 5.285954 2.511335 4.071799 17 H 5.543343 5.244924 4.859936 2.511674 3.372477 18 C 4.458330 3.142756 4.222465 1.902251 3.054652 19 C 5.013916 3.980123 5.197245 2.885652 4.374860 20 C 5.939353 4.810680 6.262055 4.200554 5.487589 21 C 6.350573 4.955250 6.515556 4.734957 5.608662 22 C 5.930032 4.314292 5.779878 4.217393 4.663559 23 C 5.003378 3.366897 4.607363 2.908479 3.286067 24 H 5.042144 3.322519 4.311534 3.037996 2.755040 25 H 6.575715 4.884602 6.328001 5.064131 5.187318 26 H 7.241691 5.869425 7.494306 5.822015 6.649000 27 H 6.592620 5.652768 7.100547 5.039672 6.467448 28 H 5.060938 4.373395 5.381960 2.998345 4.749176 29 C 4.587117 4.948828 3.661075 3.649275 3.816781 30 H 5.560164 5.826917 4.677124 4.038339 4.253815 31 H 4.952552 5.471992 3.939591 4.584108 4.465987 32 H 4.346229 4.339311 3.124191 2.935334 2.764982 33 H 4.400519 5.398185 4.311980 4.663020 5.483543 34 H 2.816457 3.918946 3.514160 3.879038 5.197565 11 12 13 14 15 11 H 0.000000 12 H 1.760816 0.000000 13 H 1.768509 1.766945 0.000000 14 C 3.396200 3.276119 4.071285 0.000000 15 H 3.214620 3.477632 4.335497 1.096506 0.000000 16 H 4.365412 4.315683 4.942146 1.096219 1.768918 17 H 3.795726 3.173570 4.333933 1.094693 1.773280 18 C 3.130740 4.023884 3.375296 3.079595 3.285595 19 C 4.441215 5.262384 4.753049 3.488723 3.708847 20 C 5.403364 6.453352 5.748729 4.811549 4.878690 21 C 5.373153 6.660806 5.696439 5.629502 5.576892 22 C 4.359912 5.747615 4.618892 5.396850 5.313920 23 C 3.093111 4.370537 3.304529 4.254860 4.260704 24 H 2.489642 3.831142 2.567355 4.532278 4.508672 25 H 4.782607 6.264817 4.997899 6.317966 6.169630 26 H 6.359984 7.709687 6.692674 6.668822 6.569147 27 H 6.406057 7.389618 6.773009 5.409523 5.490805 28 H 4.941883 5.485191 5.247234 3.144900 3.525756 29 C 4.740094 3.181187 4.253274 3.674137 4.486060 30 H 5.015518 3.531347 4.892900 3.528303 4.220408 31 H 5.408971 3.717056 4.727715 4.749661 5.514343 32 H 3.700544 2.109791 3.206843 3.283122 3.982412 33 H 6.457652 5.123355 5.816596 4.599946 5.620419 34 H 6.149265 5.305230 5.374392 4.330270 5.420872 16 17 18 19 20 16 H 0.000000 17 H 1.765207 0.000000 18 C 3.285946 4.045395 0.000000 19 C 3.238025 4.526926 1.408611 0.000000 20 C 4.513111 5.875376 2.448639 1.395111 0.000000 21 C 5.549846 6.690443 2.832993 2.417297 1.396551 22 C 5.587257 6.389720 2.447710 2.781652 2.412090 23 C 4.612236 5.172360 1.406521 2.401590 2.783230 24 H 5.103409 5.308420 2.163566 3.395635 3.870392 25 H 6.595314 7.275045 3.427080 3.868981 3.399658 26 H 6.537338 7.740732 3.920085 3.403726 2.158513 27 H 4.914621 6.455976 3.428598 2.154983 1.087329 28 H 2.584952 4.115478 2.166793 1.088889 2.140354 29 C 4.245490 2.897873 5.529129 6.296400 7.675670 30 H 4.074812 2.537282 5.911912 6.588903 7.982220 31 H 5.343946 3.954720 6.447830 7.284794 8.647030 32 H 4.058560 2.698747 4.814885 5.757699 7.106880 33 H 4.667650 3.960015 6.284703 6.672665 8.000552 34 H 4.141558 4.237303 4.971592 5.123165 6.305516 21 22 23 24 25 21 C 0.000000 22 C 1.394898 0.000000 23 C 2.418416 1.397115 0.000000 24 H 3.393621 2.141795 1.087384 0.000000 25 H 2.155989 1.087349 2.155964 2.458931 0.000000 26 H 1.087092 2.157585 3.405251 4.289725 2.487409 27 H 2.157335 3.399296 3.870538 4.957716 4.300893 28 H 3.393886 3.870310 3.396776 4.309716 4.957660 29 C 8.342160 7.799457 6.444477 6.266699 8.557364 30 H 8.722262 8.243492 6.899920 6.772921 9.036729 31 H 9.247743 8.625228 7.257476 6.971257 9.318271 32 H 7.635330 6.970798 5.587911 5.307598 7.664607 33 H 8.887439 8.619315 7.399157 7.464332 9.489788 34 H 7.216690 7.123528 6.097519 6.377333 8.029835 26 27 28 29 30 26 H 0.000000 27 H 2.487993 0.000000 28 H 4.289257 2.457593 0.000000 29 C 9.424786 8.356300 5.989515 0.000000 30 H 9.804108 8.608976 6.191163 1.098985 0.000000 31 H 10.326970 9.355232 7.021227 1.098464 1.758942 32 H 8.719788 7.885070 5.622952 1.090700 1.773439 33 H 9.919766 8.470019 6.112280 2.186772 2.586424 34 H 8.175788 6.701729 4.587704 3.494173 4.122317 31 32 33 34 31 H 0.000000 32 H 1.764841 0.000000 33 H 2.496452 3.100076 0.000000 34 H 4.096317 3.843136 2.281910 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1754080 0.3328171 0.3272906 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7751279395 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006100 0.006062 0.000731 Rot= 0.999999 -0.000994 -0.000446 -0.000850 Ang= -0.16 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.930656639 A.U. after 12 cycles NFock= 12 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 -0.000133893 -0.002850191 -0.000220954 2 6 0.000197880 0.003992546 0.000342073 3 6 -0.001232688 0.001037000 0.000346757 4 1 0.001312205 -0.002315783 -0.000475328 5 6 -0.000067837 0.000080887 -0.000020545 6 1 0.000014383 0.000013358 -0.000002131 7 1 -0.000007434 0.000050985 -0.000037820 8 1 0.000048005 -0.000074485 0.000043482 9 14 -0.000163887 -0.000208137 0.000081827 10 6 0.000020313 0.000166084 -0.000286932 11 1 -0.000032827 -0.000010107 -0.000040841 12 1 -0.000018665 -0.000135716 -0.000419502 13 1 -0.000058126 0.000018141 0.000016462 14 6 -0.000063376 0.000057296 0.000110393 15 1 0.000064113 0.000001004 0.000008486 16 1 0.000009062 0.000021999 -0.000035850 17 1 0.000013415 0.000052924 -0.000014982 18 6 0.000026635 0.000023552 -0.000053184 19 6 -0.000021917 -0.000054101 -0.000000463 20 6 0.000037269 0.000003340 0.000034402 21 6 -0.000014054 0.000084352 0.000000946 22 6 -0.000026436 -0.000041466 -0.000049102 23 6 0.000043974 0.000022665 0.000111042 24 1 0.000038774 0.000004668 0.000015060 25 1 -0.000003869 0.000006954 0.000008773 26 1 -0.000004546 0.000004841 -0.000001209 27 1 0.000003149 0.000003462 -0.000008686 28 1 -0.000006386 0.000015278 0.000002615 29 6 -0.000045285 -0.000193284 0.000130991 30 1 0.000036256 0.000076482 0.000050010 31 1 -0.000020688 0.000007979 0.000023845 32 1 -0.000002432 0.000025954 0.000305348 33 1 0.000044827 0.000082796 0.000009802 34 1 0.000014086 0.000028721 0.000025215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992546 RMS 0.000585504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004034 RMS 0.000361318 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= -3.31D-04 DEPred=-3.79D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.3945D+00 9.3612D-01 Trust test= 8.73D-01 RLast= 3.12D-01 DXMaxT set to 9.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00092 0.00131 0.00177 0.00259 Eigenvalues --- 0.00370 0.00829 0.01288 0.01883 0.02010 Eigenvalues --- 0.02094 0.02139 0.02167 0.02266 0.02362 Eigenvalues --- 0.02377 0.02496 0.02624 0.02773 0.02983 Eigenvalues --- 0.03265 0.03450 0.03604 0.04254 0.04545 Eigenvalues --- 0.05035 0.05087 0.05279 0.05403 0.05435 Eigenvalues --- 0.06783 0.07091 0.08107 0.09185 0.11691 Eigenvalues --- 0.12110 0.12846 0.12886 0.13223 0.13733 Eigenvalues --- 0.14066 0.14383 0.14785 0.14976 0.15192 Eigenvalues --- 0.15587 0.15866 0.15890 0.15992 0.16057 Eigenvalues --- 0.16085 0.16387 0.16413 0.16596 0.17046 Eigenvalues --- 0.17514 0.18650 0.18899 0.19700 0.20010 Eigenvalues --- 0.20109 0.21969 0.21995 0.23160 0.27994 Eigenvalues --- 0.29369 0.32622 0.33580 0.33713 0.33822 Eigenvalues --- 0.33961 0.34001 0.34045 0.34069 0.34105 Eigenvalues --- 0.34257 0.34349 0.34444 0.34546 0.34651 Eigenvalues --- 0.34730 0.34981 0.35111 0.35130 0.35140 Eigenvalues --- 0.35159 0.35225 0.36525 0.41465 0.41630 Eigenvalues --- 0.45238 0.45520 0.45727 0.46664 0.59992 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.39829232D-05 EMin= 4.17643268D-04 Quartic linear search produced a step of -0.11784. Iteration 1 RMS(Cart)= 0.03968159 RMS(Int)= 0.00032056 Iteration 2 RMS(Cart)= 0.00057818 RMS(Int)= 0.00001991 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001991 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53163 -0.00017 0.00005 0.00002 0.00007 2.53170 R2 2.83728 0.00025 0.00017 0.00054 0.00071 2.83799 R3 2.06202 0.00000 -0.00004 -0.00012 -0.00015 2.06187 R4 2.87183 -0.00056 0.00006 -0.00036 -0.00030 2.87153 R5 2.06513 -0.00001 -0.00012 0.00016 0.00004 2.06517 R6 2.08252 0.00006 -0.00010 0.00074 0.00064 2.08316 R7 2.92690 -0.00007 -0.00033 -0.00084 -0.00117 2.92572 R8 3.64529 -0.00033 0.00039 -0.00086 -0.00047 3.64482 R9 2.07382 0.00000 -0.00004 0.00009 0.00006 2.07387 R10 2.07298 -0.00004 0.00000 -0.00040 -0.00040 2.07258 R11 2.07063 0.00000 0.00003 0.00014 0.00017 2.07080 R12 3.59102 -0.00029 -0.00021 -0.00160 -0.00182 3.58921 R13 3.57817 0.00009 0.00000 0.00046 0.00046 3.57863 R14 3.59473 0.00011 -0.00006 0.00047 0.00041 3.59514 R15 2.07283 -0.00003 -0.00002 0.00000 -0.00002 2.07281 R16 2.06824 0.00024 -0.00001 -0.00020 -0.00021 2.06803 R17 2.07153 -0.00003 0.00000 -0.00004 -0.00003 2.07149 R18 2.07210 -0.00002 -0.00002 0.00000 -0.00002 2.07207 R19 2.07155 0.00004 0.00002 0.00012 0.00015 2.07170 R20 2.06867 -0.00001 0.00011 0.00017 0.00027 2.06894 R21 2.66189 0.00000 -0.00001 0.00012 0.00011 2.66200 R22 2.65794 0.00008 0.00002 -0.00002 0.00000 2.65794 R23 2.63638 0.00001 0.00001 -0.00008 -0.00008 2.63630 R24 2.05770 0.00001 -0.00001 0.00000 -0.00001 2.05769 R25 2.63910 -0.00005 -0.00001 0.00004 0.00003 2.63913 R26 2.05475 0.00001 0.00000 0.00002 0.00002 2.05477 R27 2.63597 0.00003 0.00002 0.00003 0.00005 2.63603 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.64016 -0.00002 -0.00001 0.00001 0.00000 2.64017 R30 2.05479 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05486 -0.00003 0.00002 0.00003 0.00005 2.05491 R32 2.07678 0.00004 0.00010 0.00032 0.00042 2.07720 R33 2.07580 -0.00001 -0.00006 -0.00030 -0.00036 2.07543 R34 2.06112 0.00030 0.00009 -0.00020 -0.00011 2.06101 A1 2.26209 -0.00088 -0.00120 0.00006 -0.00114 2.26094 A2 2.02904 0.00040 0.00054 -0.00079 -0.00026 2.02879 A3 1.99112 0.00048 0.00065 0.00056 0.00121 1.99233 A4 2.31509 -0.00174 -0.00193 0.00101 -0.00086 2.31422 A5 2.00474 0.00089 0.00038 0.00011 0.00056 2.00530 A6 1.96334 0.00085 0.00138 -0.00113 0.00032 1.96366 A7 1.82150 0.00042 0.00062 0.00059 0.00140 1.82290 A8 1.93370 0.00018 0.00294 -0.00066 0.00231 1.93601 A9 2.13689 -0.00106 -0.00480 0.00048 -0.00430 2.13259 A10 1.86022 -0.00107 0.00442 -0.00649 -0.00205 1.85817 A11 1.72215 0.00095 -0.00389 0.00365 -0.00020 1.72195 A12 1.95063 0.00056 0.00103 0.00143 0.00243 1.95306 A13 1.93961 -0.00003 0.00009 0.00043 0.00052 1.94013 A14 1.94661 -0.00009 -0.00019 -0.00103 -0.00122 1.94539 A15 1.93688 0.00016 0.00023 0.00056 0.00079 1.93766 A16 1.87776 0.00003 0.00009 0.00044 0.00053 1.87829 A17 1.87267 -0.00004 -0.00002 -0.00026 -0.00028 1.87238 A18 1.88735 -0.00003 -0.00020 -0.00013 -0.00033 1.88702 A19 2.01006 -0.00051 0.00050 0.00425 0.00475 2.01481 A20 1.94016 0.00024 -0.00130 -0.00343 -0.00473 1.93543 A21 1.82089 0.00014 0.00047 -0.00017 0.00028 1.82117 A22 1.92641 -0.00002 -0.00077 -0.00123 -0.00199 1.92442 A23 1.86569 0.00047 0.00086 0.00303 0.00388 1.86958 A24 1.89284 -0.00031 0.00042 -0.00248 -0.00206 1.89078 A25 1.91206 0.00011 0.00023 0.00047 0.00070 1.91276 A26 1.97080 -0.00036 -0.00117 -0.00274 -0.00391 1.96689 A27 1.95726 0.00011 0.00067 0.00106 0.00172 1.95898 A28 1.86639 0.00017 0.00014 0.00124 0.00138 1.86777 A29 1.87607 -0.00004 -0.00002 0.00007 0.00005 1.87612 A30 1.87668 0.00002 0.00018 0.00002 0.00020 1.87688 A31 1.93110 -0.00004 0.00031 -0.00022 0.00008 1.93118 A32 1.94561 0.00000 0.00022 -0.00012 0.00010 1.94571 A33 1.94747 0.00009 -0.00062 0.00117 0.00055 1.94802 A34 1.87716 -0.00001 0.00005 -0.00052 -0.00047 1.87670 A35 1.88583 0.00000 0.00021 0.00004 0.00025 1.88608 A36 1.87370 -0.00005 -0.00015 -0.00041 -0.00056 1.87314 A37 2.10406 -0.00020 -0.00021 -0.00160 -0.00181 2.10224 A38 2.13520 0.00026 0.00019 0.00167 0.00187 2.13707 A39 2.04380 -0.00006 0.00002 -0.00003 -0.00002 2.04378 A40 2.12407 0.00007 0.00002 0.00019 0.00021 2.12428 A41 2.09113 -0.00003 -0.00005 -0.00023 -0.00028 2.09085 A42 2.06798 -0.00004 0.00004 0.00004 0.00007 2.06805 A43 2.09389 -0.00002 -0.00003 -0.00020 -0.00023 2.09366 A44 2.09378 0.00000 0.00001 0.00017 0.00018 2.09396 A45 2.09551 0.00002 0.00002 0.00003 0.00005 2.09556 A46 2.08672 -0.00001 0.00001 0.00007 0.00008 2.08680 A47 2.09777 0.00000 0.00000 -0.00004 -0.00004 2.09773 A48 2.09870 0.00001 -0.00001 -0.00003 -0.00004 2.09866 A49 2.09506 0.00003 0.00001 0.00009 0.00011 2.09516 A50 2.09572 -0.00002 -0.00002 -0.00005 -0.00007 2.09565 A51 2.09241 -0.00001 0.00001 -0.00004 -0.00003 2.09238 A52 2.12283 -0.00001 -0.00003 -0.00011 -0.00015 2.12269 A53 2.09096 0.00003 0.00002 0.00009 0.00010 2.09106 A54 2.06940 -0.00003 0.00001 0.00003 0.00004 2.06944 A55 1.94672 -0.00008 0.00034 0.00127 0.00161 1.94833 A56 1.92287 0.00009 0.00013 -0.00071 -0.00057 1.92230 A57 1.96994 0.00000 -0.00043 -0.00037 -0.00080 1.96915 A58 1.85608 0.00003 0.00006 0.00021 0.00027 1.85636 A59 1.88797 -0.00005 -0.00009 -0.00047 -0.00056 1.88741 A60 1.87530 0.00000 0.00000 0.00006 0.00006 1.87535 D1 -0.04815 0.00054 -0.00518 -0.00922 -0.01441 -0.06256 D2 3.08769 -0.00047 0.00291 -0.01226 -0.00934 3.07835 D3 -3.13994 0.00048 -0.00481 -0.00478 -0.00960 3.13364 D4 -0.00410 -0.00053 0.00328 -0.00782 -0.00453 -0.00864 D5 2.06162 -0.00008 -0.00723 -0.02773 -0.03496 2.02666 D6 -2.16449 -0.00004 -0.00686 -0.02713 -0.03398 -2.19848 D7 -0.06823 0.00004 -0.00705 -0.02779 -0.03484 -0.10307 D8 -1.12889 -0.00003 -0.00759 -0.03213 -0.03971 -1.16861 D9 0.92818 0.00002 -0.00722 -0.03152 -0.03874 0.88944 D10 3.02444 0.00009 -0.00741 -0.03219 -0.03960 2.98485 D11 -2.61799 -0.00200 0.00000 0.00000 -0.00001 -2.61800 D12 1.66934 -0.00107 -0.00697 0.00752 0.00058 1.66992 D13 -0.69266 -0.00100 -0.00676 0.00540 -0.00137 -0.69403 D14 0.52925 -0.00101 -0.00797 0.00298 -0.00499 0.52426 D15 -1.46661 -0.00007 -0.01493 0.01051 -0.00440 -1.47101 D16 2.45458 0.00000 -0.01473 0.00839 -0.00635 2.44823 D17 0.89949 0.00030 0.00256 -0.00432 -0.00179 0.89771 D18 2.99475 0.00025 0.00260 -0.00416 -0.00158 2.99317 D19 -1.18285 0.00026 0.00237 -0.00465 -0.00229 -1.18514 D20 -1.07189 0.00029 -0.00226 -0.00120 -0.00345 -1.07534 D21 1.02337 0.00024 -0.00222 -0.00104 -0.00324 1.02013 D22 3.12895 0.00025 -0.00245 -0.00152 -0.00395 3.12500 D23 -2.93511 -0.00051 -0.00046 -0.00276 -0.00322 -2.93833 D24 -0.83986 -0.00056 -0.00041 -0.00260 -0.00301 -0.84287 D25 1.26573 -0.00055 -0.00064 -0.00309 -0.00372 1.26201 D26 1.64180 -0.00076 0.00007 -0.04003 -0.03994 1.60186 D27 -0.56553 -0.00052 0.00183 -0.03887 -0.03700 -0.60254 D28 -2.60218 -0.00035 0.00170 -0.03421 -0.03248 -2.63466 D29 -2.66533 0.00003 -0.00384 -0.03632 -0.04020 -2.70552 D30 1.41053 0.00027 -0.00207 -0.03515 -0.03726 1.37327 D31 -0.62612 0.00043 -0.00221 -0.03049 -0.03274 -0.65886 D32 -0.71364 -0.00052 -0.00047 -0.04136 -0.04182 -0.75546 D33 -2.92097 -0.00028 0.00130 -0.04019 -0.03888 -2.95985 D34 1.32556 -0.00012 0.00116 -0.03553 -0.03436 1.29121 D35 2.84570 0.00018 -0.00287 0.02089 0.01802 2.86372 D36 -1.35942 0.00025 -0.00329 0.02102 0.01773 -1.34169 D37 0.76412 0.00009 -0.00343 0.01981 0.01639 0.78051 D38 -1.22315 0.00008 -0.00490 0.01858 0.01367 -1.20947 D39 0.85492 0.00015 -0.00532 0.01871 0.01338 0.86830 D40 2.97845 -0.00001 -0.00546 0.01750 0.01204 2.99049 D41 0.83205 -0.00002 -0.00432 0.01670 0.01238 0.84443 D42 2.91012 0.00004 -0.00474 0.01683 0.01209 2.92220 D43 -1.24953 -0.00012 -0.00487 0.01563 0.01075 -1.23878 D44 -3.04892 -0.00017 -0.00213 0.01286 0.01072 -3.03820 D45 -0.96080 -0.00020 -0.00172 0.01198 0.01025 -0.95055 D46 1.13397 -0.00021 -0.00219 0.01217 0.00998 1.14395 D47 0.98159 0.00033 -0.00118 0.01090 0.00972 0.99131 D48 3.06971 0.00030 -0.00077 0.01001 0.00925 3.07896 D49 -1.11870 0.00029 -0.00123 0.01021 0.00898 -1.10972 D50 -1.05683 -0.00005 -0.00203 0.00938 0.00736 -1.04947 D51 1.03129 -0.00008 -0.00161 0.00850 0.00689 1.03818 D52 3.12607 -0.00008 -0.00208 0.00870 0.00662 3.13268 D53 1.22029 0.00016 0.00061 -0.00981 -0.00921 1.21108 D54 -1.90352 0.00014 0.00077 -0.01275 -0.01199 -1.91550 D55 -2.92603 -0.00012 0.00187 -0.00348 -0.00161 -2.92764 D56 0.23335 -0.00014 0.00203 -0.00642 -0.00439 0.22896 D57 -0.84893 -0.00005 0.00166 -0.00459 -0.00293 -0.85186 D58 2.31045 -0.00006 0.00182 -0.00753 -0.00571 2.30474 D59 -3.12378 -0.00003 0.00010 -0.00300 -0.00290 -3.12668 D60 0.02054 -0.00001 0.00021 -0.00237 -0.00216 0.01838 D61 0.00093 -0.00001 -0.00005 -0.00019 -0.00024 0.00069 D62 -3.13793 0.00000 0.00006 0.00043 0.00050 -3.13744 D63 3.12185 0.00002 -0.00014 0.00313 0.00299 3.12484 D64 -0.02042 0.00002 -0.00015 0.00303 0.00288 -0.01754 D65 -0.00253 0.00001 0.00001 0.00031 0.00032 -0.00222 D66 3.13838 0.00001 0.00001 0.00020 0.00021 3.13859 D67 0.00107 0.00000 0.00001 -0.00025 -0.00024 0.00083 D68 -3.13881 0.00000 0.00003 -0.00035 -0.00032 -3.13913 D69 3.13996 -0.00002 -0.00010 -0.00087 -0.00096 3.13900 D70 0.00009 -0.00001 -0.00007 -0.00097 -0.00104 -0.00096 D71 -0.00151 0.00002 0.00006 0.00058 0.00064 -0.00086 D72 3.14141 0.00000 0.00002 0.00004 0.00005 3.14146 D73 3.13837 0.00001 0.00004 0.00068 0.00072 3.13909 D74 -0.00190 0.00000 -0.00001 0.00014 0.00013 -0.00177 D75 -0.00006 -0.00002 -0.00010 -0.00047 -0.00057 -0.00063 D76 -3.14102 -0.00001 -0.00002 -0.00011 -0.00012 -3.14114 D77 3.14021 0.00000 -0.00005 0.00007 0.00002 3.14023 D78 -0.00075 0.00001 0.00003 0.00044 0.00047 -0.00028 D79 0.00214 0.00000 0.00006 0.00002 0.00008 0.00223 D80 -3.13878 0.00001 0.00006 0.00013 0.00019 -3.13859 D81 -3.14008 -0.00001 -0.00002 -0.00034 -0.00036 -3.14044 D82 0.00218 0.00000 -0.00002 -0.00024 -0.00025 0.00193 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.192344 0.001800 NO RMS Displacement 0.039663 0.001200 NO Predicted change in Energy=-5.250834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485639 0.506735 -0.231273 2 6 0 1.695274 0.456116 0.342368 3 6 0 2.143042 0.334720 1.789361 4 1 0 3.108801 0.865124 1.823776 5 6 0 2.439263 -1.140355 2.154611 6 1 0 3.121590 -1.599132 1.427739 7 1 0 2.904229 -1.223079 3.144485 8 1 0 1.519760 -1.736442 2.159131 9 14 0 1.249317 1.265371 3.222975 10 6 0 -0.145689 0.300353 4.077458 11 1 0 -0.391876 0.778692 5.033354 12 1 0 -1.065807 0.275328 3.485538 13 1 0 0.137798 -0.736722 4.291312 14 6 0 0.618427 2.953817 2.642160 15 1 0 0.205104 3.522510 3.483616 16 1 0 1.423717 3.553610 2.202135 17 1 0 -0.164507 2.852629 1.883581 18 6 0 2.610542 1.549446 4.521338 19 6 0 3.660134 2.454440 4.268965 20 6 0 4.681213 2.669865 5.194823 21 6 0 4.679635 1.978500 6.408251 22 6 0 3.652522 1.076106 6.684908 23 6 0 2.633484 0.868676 5.751918 24 1 0 1.843192 0.161892 5.993501 25 1 0 3.642929 0.533692 7.627267 26 1 0 5.473480 2.143352 7.132398 27 1 0 5.476585 3.376910 4.971716 28 1 0 3.683608 3.008058 3.331616 29 6 0 -0.874649 0.385420 0.393468 30 1 0 -1.454425 1.313004 0.285258 31 1 0 -1.452922 -0.401303 -0.109392 32 1 0 -0.832293 0.133175 1.453692 33 1 0 0.470724 0.604929 -1.317836 34 1 0 2.536743 0.511205 -0.352757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339718 0.000000 3 C 2.619072 1.519547 0.000000 4 H 3.351515 2.088041 1.102362 0.000000 5 C 3.495997 2.527146 1.548226 2.140019 0.000000 6 H 3.759685 2.726986 2.197297 2.495910 1.097447 7 H 4.498620 3.483264 2.200569 2.479256 1.096762 8 H 3.437337 2.852849 2.194294 3.066865 1.095821 9 Si 3.618089 3.025173 1.928757 2.361278 2.888753 10 C 4.359626 4.167050 3.236488 3.998718 3.529158 11 H 5.344183 5.144473 4.140822 4.750115 4.470487 12 H 4.034255 4.187573 3.630048 4.531739 4.007622 13 H 4.703293 4.409395 3.380644 4.181088 3.166252 14 C 3.776568 3.561903 3.148235 3.351768 4.507260 15 H 4.793121 4.635820 4.097329 4.271794 5.338543 16 H 4.010601 3.623113 3.324013 3.195406 4.802802 17 H 3.224674 3.402558 3.416654 3.829921 4.774620 18 C 5.309405 4.415527 3.026188 2.827260 3.586888 19 C 5.841500 4.824121 3.597668 2.967970 4.345524 20 C 7.191975 6.112515 4.846895 4.134432 5.365353 21 C 7.989930 6.929574 5.520006 4.972377 5.730618 22 C 7.628034 6.666560 5.176346 4.895993 5.187320 23 C 6.367325 5.505786 4.028337 3.956796 4.124869 24 H 6.380414 5.660721 4.218362 4.413945 4.097344 25 H 8.469112 7.541163 6.030787 5.837435 5.848180 26 H 9.043270 7.951485 6.550650 5.950381 6.690858 27 H 7.760061 6.652835 5.522211 4.671723 6.129200 28 H 5.401649 4.404712 3.449439 2.682565 4.488104 29 C 1.501799 2.571404 3.325289 4.259551 4.051127 30 H 2.163497 3.264678 4.020091 4.836389 4.967319 31 H 2.144155 3.293993 4.132547 5.113735 4.563004 32 H 2.171543 2.779915 3.000984 4.025534 3.579978 33 H 1.091092 2.068319 3.538973 4.110581 4.356495 34 H 2.054704 1.092842 2.185136 2.278115 3.004006 6 7 8 9 10 6 H 0.000000 7 H 1.770841 0.000000 8 H 1.766252 1.775167 0.000000 9 Si 3.864409 2.989528 3.196214 0.000000 10 C 4.615644 3.534584 3.256108 1.899326 0.000000 11 H 5.567670 4.294092 4.270997 2.491554 1.096883 12 H 5.028163 4.257079 3.534364 2.531585 1.094355 13 H 4.224550 3.033957 2.730469 2.526894 1.096186 14 C 5.335727 4.787868 4.800443 1.893732 3.112045 15 H 6.242094 5.470000 5.580248 2.500599 3.295148 16 H 5.480257 5.088880 5.291099 2.511687 4.069834 17 H 5.551973 5.255322 4.896148 2.512422 3.365644 18 C 4.443543 3.109481 4.191288 1.902467 3.058443 19 C 4.979361 3.919182 5.157140 2.884444 4.377334 20 C 5.903193 4.745163 6.214962 4.199845 5.492001 21 C 6.327121 4.904522 6.468433 4.735147 5.615382 22 C 5.922551 4.287282 5.739491 4.218553 4.671936 23 C 5.002684 3.353721 4.575493 2.910127 3.294026 24 H 5.057835 3.340784 4.290766 3.040751 2.765147 25 H 6.576844 4.871063 6.289822 5.065818 5.197039 26 H 7.216697 5.816989 7.444333 5.822198 6.656152 27 H 6.547272 5.578143 7.050778 5.038500 6.471079 28 H 5.016654 4.306387 5.344833 2.995753 4.748838 29 C 4.580185 4.943206 3.654185 3.645773 3.756382 30 H 5.543078 5.796961 4.653633 3.992827 4.137515 31 H 4.972296 5.499800 3.970596 4.602669 4.441947 32 H 4.316798 4.319699 3.086303 2.957250 2.717264 33 H 4.407171 5.401469 4.321087 4.654176 5.438927 34 H 2.822363 3.920904 3.520761 3.874545 5.183311 11 12 13 14 15 11 H 0.000000 12 H 1.761617 0.000000 13 H 1.768519 1.766970 0.000000 14 C 3.386693 3.274482 4.070723 0.000000 15 H 3.207275 3.487035 4.335662 1.096493 0.000000 16 H 4.360315 4.311842 4.942186 1.096296 1.768666 17 H 3.778092 3.165610 4.332667 1.094836 1.773545 18 C 3.141773 4.026388 3.375491 3.077676 3.279632 19 C 4.450978 5.262775 4.752984 3.485378 3.700646 20 C 5.416534 6.456292 5.750112 4.806553 4.867319 21 C 5.389814 6.667319 5.699310 5.623886 5.564071 22 C 4.378725 5.756721 4.622653 5.392155 5.302627 23 C 3.110826 4.378732 3.307434 4.251925 4.252654 24 H 2.509553 3.842528 2.571638 4.530605 4.502956 25 H 4.802922 6.276374 5.002848 6.313154 6.158046 26 H 6.377357 7.716954 6.695976 6.662629 6.555263 27 H 6.418206 7.391308 6.774036 5.404400 5.479430 28 H 4.947277 5.481646 5.245680 3.142233 3.519625 29 C 4.681482 3.099929 4.180604 3.725930 4.533897 30 H 4.894784 3.386678 4.773366 3.541746 4.226753 31 H 5.382011 3.678479 4.691385 4.808155 5.572707 32 H 3.663964 2.050154 3.122481 3.387191 4.084651 33 H 6.411855 5.053905 5.776972 4.606588 5.624657 34 H 6.136656 5.269394 5.373978 4.314605 5.405762 16 17 18 19 20 16 H 0.000000 17 H 1.765022 0.000000 18 C 3.286933 4.044372 0.000000 19 C 3.237519 4.525096 1.408669 0.000000 20 C 4.510928 5.871859 2.448795 1.395071 0.000000 21 C 5.547377 6.685989 2.832962 2.417115 1.396566 22 C 5.585772 6.385803 2.447613 2.781482 2.412183 23 C 4.612307 5.169996 1.406521 2.401626 2.783493 24 H 5.104329 5.306822 2.163654 3.395744 3.870682 25 H 6.593699 7.270761 3.427007 3.868818 3.399713 26 H 6.534287 7.735635 3.920047 3.403563 2.158494 27 H 4.911980 6.452392 3.428799 2.155065 1.087339 28 H 2.584659 4.114481 2.166669 1.088884 2.140358 29 C 4.311750 2.968478 5.526376 6.313841 7.690209 30 H 4.120489 2.566899 5.875733 6.582667 7.974394 31 H 5.409209 4.027410 6.462261 7.312224 8.671470 32 H 4.165227 2.833050 4.823835 5.787567 7.129488 33 H 4.689681 3.962921 6.290221 6.693681 8.025391 34 H 4.125837 4.216661 4.983994 5.137946 6.327260 21 22 23 24 25 21 C 0.000000 22 C 1.394925 0.000000 23 C 2.418515 1.397116 0.000000 24 H 3.393743 2.141846 1.087413 0.000000 25 H 2.155975 1.087357 2.155951 2.458959 0.000000 26 H 1.087086 2.157580 3.405305 4.289786 2.487332 27 H 2.157386 3.399402 3.870811 4.958017 4.300946 28 H 3.393780 3.870138 3.396701 4.309690 4.957495 29 C 8.340599 7.781680 6.422891 6.228724 8.529851 30 H 8.692561 8.191003 6.840526 6.692038 8.971925 31 H 9.260204 8.626169 7.257170 6.958941 9.311165 32 H 7.637684 6.954732 5.570217 5.269621 7.635512 33 H 8.904720 8.624949 7.397872 7.452221 9.491197 34 H 7.242663 7.147923 6.115898 6.393593 8.056360 26 27 28 29 30 26 H 0.000000 27 H 2.488015 0.000000 28 H 4.289207 2.457793 0.000000 29 C 9.423495 8.381381 6.024007 0.000000 30 H 9.775923 8.617511 6.209097 1.099209 0.000000 31 H 10.338947 9.386725 7.060327 1.098271 1.759147 32 H 8.720738 7.918348 5.673174 1.090641 1.773212 33 H 9.939857 8.502998 6.141258 2.187869 2.603359 34 H 8.204625 6.723462 4.596105 3.494320 4.120603 31 32 33 34 31 H 0.000000 32 H 1.764676 0.000000 33 H 2.484603 3.098672 0.000000 34 H 4.099918 3.841428 2.282235 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1802443 0.3331556 0.3269342 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9615260010 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.002283 0.003464 -0.001828 Rot= 1.000000 0.000096 0.000220 0.000720 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) = -796.930661341 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 0.000000613 -0.003337033 -0.000252771 2 6 0.000329985 0.004325211 0.000234254 3 6 -0.001310249 0.000859128 0.000595389 4 1 0.001153738 -0.002152425 -0.000573544 5 6 -0.000277087 -0.000199500 0.000075269 6 1 -0.000002298 0.000039261 -0.000000074 7 1 0.000009903 -0.000020497 0.000024630 8 1 0.000061115 -0.000094727 0.000025789 9 14 0.000115890 -0.000003227 -0.000101006 10 6 0.000072677 0.000038075 -0.000037208 11 1 -0.000019137 -0.000038333 0.000000840 12 1 -0.000023064 -0.000024354 0.000161540 13 1 0.000006536 -0.000052744 -0.000000581 14 6 -0.000078222 0.000007808 0.000000420 15 1 0.000003123 -0.000031792 -0.000013544 16 1 0.000031496 -0.000021632 -0.000007784 17 1 -0.000081362 -0.000064229 -0.000097656 18 6 0.000046754 0.000057524 -0.000046730 19 6 -0.000070860 -0.000035191 -0.000020638 20 6 0.000028707 -0.000032405 0.000074645 21 6 0.000019233 0.000033895 -0.000040159 22 6 -0.000035407 -0.000016914 -0.000009490 23 6 0.000014609 0.000007080 0.000050026 24 1 0.000003337 0.000007542 -0.000007406 25 1 -0.000001531 0.000005215 0.000000196 26 1 -0.000006933 0.000008770 0.000009948 27 1 -0.000014797 0.000008354 -0.000003689 28 1 -0.000018130 0.000004409 0.000004615 29 6 -0.000055936 0.000272989 0.000093099 30 1 0.000019198 0.000025290 -0.000009650 31 1 0.000019720 0.000008592 0.000008764 32 1 0.000099438 0.000158067 -0.000117587 33 1 -0.000004446 -0.000021543 -0.000030661 34 1 -0.000036613 0.000279334 0.000010756 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325211 RMS 0.000623497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818869 RMS 0.000236590 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= -4.70D-06 DEPred=-5.25D-05 R= 8.95D-02 Trust test= 8.95D-02 RLast= 1.56D-01 DXMaxT set to 4.68D-01 ITU= -1 1 0 Eigenvalues --- 0.00039 0.00093 0.00157 0.00177 0.00258 Eigenvalues --- 0.00493 0.00850 0.01287 0.02000 0.02041 Eigenvalues --- 0.02094 0.02139 0.02167 0.02266 0.02363 Eigenvalues --- 0.02378 0.02495 0.02620 0.02789 0.03099 Eigenvalues --- 0.03398 0.03505 0.03601 0.04246 0.04552 Eigenvalues --- 0.05030 0.05083 0.05282 0.05405 0.05438 Eigenvalues --- 0.06777 0.07090 0.08110 0.09202 0.11729 Eigenvalues --- 0.12122 0.12832 0.12886 0.13212 0.13735 Eigenvalues --- 0.14059 0.14360 0.14865 0.14959 0.15195 Eigenvalues --- 0.15614 0.15867 0.15890 0.15993 0.16081 Eigenvalues --- 0.16085 0.16376 0.16425 0.16609 0.17047 Eigenvalues --- 0.17510 0.18646 0.18987 0.19717 0.20010 Eigenvalues --- 0.20104 0.21967 0.21995 0.23160 0.27942 Eigenvalues --- 0.29291 0.32622 0.33568 0.33716 0.33821 Eigenvalues --- 0.33950 0.33997 0.34047 0.34071 0.34102 Eigenvalues --- 0.34257 0.34343 0.34440 0.34554 0.34642 Eigenvalues --- 0.34731 0.34979 0.35112 0.35130 0.35140 Eigenvalues --- 0.35159 0.35224 0.36542 0.41465 0.41629 Eigenvalues --- 0.44165 0.45490 0.45728 0.46661 0.59923 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.04735550D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54750 0.45250 Iteration 1 RMS(Cart)= 0.03567747 RMS(Int)= 0.00027305 Iteration 2 RMS(Cart)= 0.00043625 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53170 -0.00004 -0.00003 0.00000 -0.00004 2.53166 R2 2.83799 -0.00011 -0.00032 -0.00035 -0.00067 2.83731 R3 2.06187 0.00003 0.00007 0.00002 0.00009 2.06195 R4 2.87153 0.00009 0.00013 -0.00004 0.00010 2.87162 R5 2.06517 -0.00002 -0.00002 0.00004 0.00002 2.06520 R6 2.08316 -0.00004 -0.00029 0.00005 -0.00024 2.08292 R7 2.92572 0.00025 0.00053 0.00024 0.00077 2.92649 R8 3.64482 -0.00015 0.00021 -0.00014 0.00008 3.64490 R9 2.07387 -0.00002 -0.00003 0.00002 -0.00001 2.07387 R10 2.07258 0.00003 0.00018 0.00000 0.00018 2.07276 R11 2.07080 0.00000 -0.00008 -0.00002 -0.00009 2.07071 R12 3.58921 0.00007 0.00082 -0.00073 0.00009 3.58930 R13 3.57863 -0.00002 -0.00021 0.00031 0.00011 3.57874 R14 3.59514 -0.00001 -0.00018 0.00005 -0.00014 3.59500 R15 2.07281 -0.00001 0.00001 0.00006 0.00007 2.07288 R16 2.06803 -0.00007 0.00010 0.00000 0.00010 2.06813 R17 2.07149 0.00005 0.00002 0.00001 0.00003 2.07152 R18 2.07207 -0.00003 0.00001 -0.00001 0.00001 2.07208 R19 2.07170 0.00001 -0.00007 0.00009 0.00003 2.07173 R20 2.06894 0.00013 -0.00012 -0.00003 -0.00015 2.06879 R21 2.66200 -0.00007 -0.00005 0.00017 0.00012 2.66212 R22 2.65794 0.00002 0.00000 -0.00011 -0.00011 2.65783 R23 2.63630 0.00004 0.00003 -0.00008 -0.00005 2.63625 R24 2.05769 0.00000 0.00000 0.00009 0.00010 2.05779 R25 2.63913 -0.00004 -0.00001 0.00004 0.00003 2.63916 R26 2.05477 0.00000 -0.00001 0.00000 -0.00001 2.05477 R27 2.63603 0.00002 -0.00002 -0.00004 -0.00006 2.63597 R28 2.05429 0.00000 0.00001 0.00000 0.00000 2.05430 R29 2.64017 -0.00002 0.00000 0.00004 0.00003 2.64020 R30 2.05481 0.00000 -0.00001 0.00000 -0.00001 2.05480 R31 2.05491 -0.00001 -0.00002 -0.00012 -0.00014 2.05477 R32 2.07720 0.00001 -0.00019 0.00002 -0.00017 2.07703 R33 2.07543 -0.00002 0.00016 0.00005 0.00021 2.07565 R34 2.06101 -0.00015 0.00005 -0.00045 -0.00040 2.06061 A1 2.26094 -0.00006 0.00052 0.00007 0.00058 2.26152 A2 2.02879 0.00003 0.00012 -0.00015 -0.00003 2.02875 A3 1.99233 0.00004 -0.00055 0.00026 -0.00029 1.99203 A4 2.31422 0.00002 0.00039 0.00018 0.00057 2.31479 A5 2.00530 -0.00005 -0.00025 0.00012 -0.00013 2.00517 A6 1.96366 0.00003 -0.00014 -0.00031 -0.00045 1.96321 A7 1.82290 -0.00013 -0.00064 0.00076 0.00011 1.82302 A8 1.93601 -0.00002 -0.00104 -0.00068 -0.00172 1.93428 A9 2.13259 0.00021 0.00195 0.00023 0.00217 2.13476 A10 1.85817 -0.00064 0.00093 -0.00256 -0.00163 1.85654 A11 1.72195 0.00074 0.00009 0.00367 0.00375 1.72571 A12 1.95306 -0.00021 -0.00110 -0.00115 -0.00225 1.95081 A13 1.94013 -0.00009 -0.00024 -0.00020 -0.00043 1.93970 A14 1.94539 0.00001 0.00055 -0.00084 -0.00029 1.94511 A15 1.93766 0.00018 -0.00036 0.00134 0.00099 1.93865 A16 1.87829 0.00001 -0.00024 -0.00023 -0.00047 1.87782 A17 1.87238 -0.00004 0.00013 0.00011 0.00024 1.87262 A18 1.88702 -0.00007 0.00015 -0.00021 -0.00006 1.88696 A19 2.01481 0.00005 -0.00215 -0.00221 -0.00436 2.01045 A20 1.93543 -0.00011 0.00214 0.00226 0.00440 1.93983 A21 1.82117 0.00004 -0.00013 0.00137 0.00125 1.82243 A22 1.92442 0.00005 0.00090 0.00006 0.00096 1.92539 A23 1.86958 -0.00010 -0.00176 0.00111 -0.00064 1.86894 A24 1.89078 0.00008 0.00093 -0.00271 -0.00178 1.88900 A25 1.91276 0.00002 -0.00032 0.00014 -0.00018 1.91258 A26 1.96689 0.00020 0.00177 0.00177 0.00353 1.97042 A27 1.95898 -0.00004 -0.00078 -0.00111 -0.00188 1.95710 A28 1.86777 -0.00011 -0.00062 0.00001 -0.00062 1.86715 A29 1.87612 -0.00002 -0.00002 0.00003 0.00001 1.87613 A30 1.87688 -0.00006 -0.00009 -0.00088 -0.00097 1.87591 A31 1.93118 0.00000 -0.00004 -0.00114 -0.00118 1.93000 A32 1.94571 -0.00004 -0.00004 -0.00099 -0.00103 1.94467 A33 1.94802 -0.00007 -0.00025 0.00228 0.00203 1.95005 A34 1.87670 0.00003 0.00021 -0.00016 0.00005 1.87675 A35 1.88608 0.00004 -0.00011 0.00009 -0.00002 1.88606 A36 1.87314 0.00004 0.00025 -0.00010 0.00015 1.87329 A37 2.10224 -0.00003 0.00082 -0.00160 -0.00078 2.10146 A38 2.13707 0.00004 -0.00085 0.00168 0.00083 2.13791 A39 2.04378 0.00000 0.00001 -0.00004 -0.00003 2.04375 A40 2.12428 0.00000 -0.00009 0.00010 0.00001 2.12429 A41 2.09085 -0.00001 0.00013 -0.00008 0.00005 2.09089 A42 2.06805 0.00001 -0.00003 -0.00003 -0.00006 2.06799 A43 2.09366 0.00001 0.00010 -0.00011 -0.00001 2.09365 A44 2.09396 -0.00002 -0.00008 0.00013 0.00005 2.09401 A45 2.09556 0.00001 -0.00002 -0.00002 -0.00005 2.09552 A46 2.08680 -0.00001 -0.00004 0.00002 -0.00002 2.08678 A47 2.09773 0.00001 0.00002 -0.00003 -0.00001 2.09772 A48 2.09866 0.00000 0.00002 0.00001 0.00003 2.09869 A49 2.09516 0.00000 -0.00005 0.00008 0.00003 2.09519 A50 2.09565 0.00000 0.00003 -0.00009 -0.00006 2.09559 A51 2.09238 0.00000 0.00001 0.00001 0.00003 2.09240 A52 2.12269 0.00000 0.00007 -0.00005 0.00001 2.12270 A53 2.09106 -0.00001 -0.00005 -0.00011 -0.00016 2.09091 A54 2.06944 0.00000 -0.00002 0.00016 0.00014 2.06958 A55 1.94833 -0.00003 -0.00073 -0.00134 -0.00207 1.94626 A56 1.92230 0.00005 0.00026 0.00105 0.00131 1.92361 A57 1.96915 -0.00015 0.00036 -0.00045 -0.00009 1.96906 A58 1.85636 0.00002 -0.00012 0.00041 0.00029 1.85664 A59 1.88741 0.00002 0.00025 -0.00020 0.00005 1.88746 A60 1.87535 0.00009 -0.00003 0.00063 0.00061 1.87596 D1 -0.06256 0.00091 0.00652 0.00693 0.01345 -0.04911 D2 3.07835 -0.00005 0.00422 0.00269 0.00691 3.08527 D3 3.13364 0.00071 0.00435 0.00258 0.00693 3.14056 D4 -0.00864 -0.00025 0.00205 -0.00166 0.00039 -0.00824 D5 2.02666 -0.00011 0.01582 0.01134 0.02716 2.05382 D6 -2.19848 -0.00006 0.01538 0.01169 0.02706 -2.17141 D7 -0.10307 0.00000 0.01577 0.01293 0.02869 -0.07438 D8 -1.16861 0.00009 0.01797 0.01560 0.03357 -1.13504 D9 0.88944 0.00013 0.01753 0.01595 0.03348 0.92292 D10 2.98485 0.00019 0.01792 0.01719 0.03511 3.01995 D11 -2.61800 -0.00182 0.00000 0.00000 0.00000 -2.61799 D12 1.66992 -0.00100 -0.00026 0.00288 0.00262 1.67254 D13 -0.69403 -0.00087 0.00062 0.00541 0.00603 -0.68800 D14 0.52426 -0.00087 0.00226 0.00416 0.00642 0.53068 D15 -1.47101 -0.00005 0.00199 0.00704 0.00903 -1.46198 D16 2.44823 0.00008 0.00287 0.00957 0.01244 2.46067 D17 0.89771 -0.00018 0.00081 -0.00178 -0.00097 0.89674 D18 2.99317 -0.00021 0.00072 -0.00276 -0.00204 2.99113 D19 -1.18514 -0.00018 0.00104 -0.00267 -0.00164 -1.18678 D20 -1.07534 0.00034 0.00156 -0.00095 0.00061 -1.07473 D21 1.02013 0.00030 0.00147 -0.00193 -0.00047 1.01966 D22 3.12500 0.00033 0.00179 -0.00185 -0.00006 3.12494 D23 -2.93833 -0.00010 0.00146 -0.00341 -0.00195 -2.94028 D24 -0.84287 -0.00014 0.00136 -0.00439 -0.00303 -0.84590 D25 1.26201 -0.00011 0.00169 -0.00430 -0.00262 1.25939 D26 1.60186 0.00001 0.01807 0.00931 0.02738 1.62924 D27 -0.60254 0.00000 0.01674 0.00908 0.02582 -0.57671 D28 -2.63466 -0.00006 0.01470 0.01042 0.02511 -2.60955 D29 -2.70552 0.00048 0.01819 0.01312 0.03131 -2.67421 D30 1.37327 0.00047 0.01686 0.01288 0.02975 1.40302 D31 -0.65886 0.00041 0.01481 0.01422 0.02904 -0.62982 D32 -0.75546 0.00006 0.01892 0.01167 0.03059 -0.72487 D33 -2.95985 0.00005 0.01759 0.01143 0.02903 -2.93082 D34 1.29121 -0.00001 0.01555 0.01277 0.02832 1.31953 D35 2.86372 0.00000 -0.00815 0.04029 0.03214 2.89586 D36 -1.34169 0.00000 -0.00802 0.04153 0.03351 -1.30818 D37 0.78051 0.00003 -0.00742 0.04086 0.03345 0.81395 D38 -1.20947 -0.00007 -0.00619 0.04165 0.03547 -1.17401 D39 0.86830 -0.00007 -0.00606 0.04289 0.03683 0.90513 D40 2.99049 -0.00004 -0.00545 0.04222 0.03677 3.02727 D41 0.84443 -0.00002 -0.00560 0.03909 0.03349 0.87792 D42 2.92220 -0.00001 -0.00547 0.04033 0.03486 2.95706 D43 -1.23878 0.00002 -0.00486 0.03966 0.03480 -1.20399 D44 -3.03820 -0.00001 -0.00485 0.01528 0.01043 -3.02777 D45 -0.95055 0.00000 -0.00464 0.01367 0.00903 -0.94152 D46 1.14395 -0.00002 -0.00452 0.01442 0.00990 1.15386 D47 0.99131 -0.00003 -0.00440 0.01639 0.01199 1.00330 D48 3.07896 -0.00002 -0.00418 0.01478 0.01059 3.08955 D49 -1.10972 -0.00003 -0.00406 0.01553 0.01146 -1.09826 D50 -1.04947 0.00002 -0.00333 0.01659 0.01326 -1.03621 D51 1.03818 0.00004 -0.00312 0.01498 0.01186 1.05004 D52 3.13268 0.00002 -0.00299 0.01573 0.01273 -3.13777 D53 1.21108 -0.00002 0.00417 -0.02003 -0.01586 1.19522 D54 -1.91550 -0.00004 0.00542 -0.02368 -0.01825 -1.93376 D55 -2.92764 0.00001 0.00073 -0.02130 -0.02058 -2.94822 D56 0.22896 -0.00001 0.00199 -0.02495 -0.02297 0.20599 D57 -0.85186 0.00005 0.00132 -0.02207 -0.02074 -0.87260 D58 2.30474 0.00003 0.00258 -0.02572 -0.02313 2.28161 D59 -3.12668 -0.00001 0.00131 -0.00365 -0.00234 -3.12902 D60 0.01838 0.00000 0.00098 -0.00319 -0.00221 0.01617 D61 0.00069 0.00000 0.00011 -0.00017 -0.00007 0.00062 D62 -3.13744 0.00001 -0.00022 0.00029 0.00006 -3.13737 D63 3.12484 0.00001 -0.00135 0.00381 0.00245 3.12730 D64 -0.01754 0.00001 -0.00130 0.00398 0.00267 -0.01486 D65 -0.00222 0.00000 -0.00014 0.00029 0.00014 -0.00207 D66 3.13859 0.00000 -0.00009 0.00046 0.00036 3.13895 D67 0.00083 0.00000 0.00011 -0.00023 -0.00013 0.00070 D68 -3.13913 0.00001 0.00014 -0.00012 0.00002 -3.13910 D69 3.13900 -0.00001 0.00044 -0.00069 -0.00025 3.13875 D70 -0.00096 0.00000 0.00047 -0.00058 -0.00010 -0.00106 D71 -0.00086 0.00000 -0.00029 0.00053 0.00024 -0.00062 D72 3.14146 0.00001 -0.00002 0.00003 0.00000 3.14147 D73 3.13909 -0.00001 -0.00033 0.00042 0.00009 3.13918 D74 -0.00177 0.00000 -0.00006 -0.00008 -0.00014 -0.00192 D75 -0.00063 0.00000 0.00026 -0.00042 -0.00017 -0.00080 D76 -3.14114 0.00000 0.00006 -0.00033 -0.00027 -3.14142 D77 3.14023 -0.00001 -0.00001 0.00008 0.00007 3.14030 D78 -0.00028 0.00000 -0.00021 0.00018 -0.00003 -0.00032 D79 0.00223 0.00000 -0.00004 0.00001 -0.00003 0.00220 D80 -3.13859 0.00000 -0.00009 -0.00016 -0.00025 -3.13883 D81 -3.14044 0.00000 0.00016 -0.00009 0.00008 -3.14037 D82 0.00193 0.00000 0.00011 -0.00026 -0.00014 0.00179 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.169854 0.001800 NO RMS Displacement 0.035701 0.001200 NO Predicted change in Energy=-2.860799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504585 0.530272 -0.239085 2 6 0 1.708184 0.457208 0.344700 3 6 0 2.142118 0.319738 1.794521 4 1 0 3.115545 0.834773 1.840316 5 6 0 2.415526 -1.162726 2.149219 6 1 0 3.096851 -1.624189 1.423113 7 1 0 2.873075 -1.259909 3.141337 8 1 0 1.488455 -1.746862 2.142877 9 14 0 1.247619 1.245772 3.230694 10 6 0 -0.130643 0.262714 4.091866 11 1 0 -0.401481 0.756623 5.033105 12 1 0 -1.043672 0.194849 3.492285 13 1 0 0.180991 -0.759952 4.334137 14 6 0 0.595016 2.928363 2.656737 15 1 0 0.191884 3.495022 3.504490 16 1 0 1.389623 3.532640 2.203586 17 1 0 -0.199377 2.822051 1.910996 18 6 0 2.611269 1.545558 4.522859 19 6 0 3.661510 2.445551 4.255394 20 6 0 4.683349 2.674872 5.177026 21 6 0 4.681886 2.003084 6.401420 22 6 0 3.654282 1.106018 6.693019 23 6 0 2.634500 0.884495 5.764064 24 1 0 1.843946 0.182150 6.017119 25 1 0 3.644951 0.578654 7.643881 26 1 0 5.476341 2.178821 7.122336 27 1 0 5.479179 3.377589 4.942206 28 1 0 3.684831 2.984245 3.309327 29 6 0 -0.863008 0.441766 0.374253 30 1 0 -1.430143 1.372244 0.230625 31 1 0 -1.445357 -0.353765 -0.109945 32 1 0 -0.834208 0.223058 1.442135 33 1 0 0.500680 0.628790 -1.325760 34 1 0 2.556280 0.497127 -0.343392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339699 0.000000 3 C 2.619427 1.519598 0.000000 4 H 3.351677 2.088082 1.102233 0.000000 5 C 3.495988 2.526026 1.548632 2.139030 0.000000 6 H 3.758251 2.724625 2.197342 2.494174 1.097444 7 H 4.499083 3.482332 2.200793 2.477728 1.096856 8 H 3.439053 2.853007 2.195328 3.066563 1.095772 9 Si 3.619863 3.027030 1.928797 2.364575 2.886945 10 C 4.385458 4.178560 3.232102 3.991799 3.505529 11 H 5.354268 5.149901 4.141158 4.750735 4.465001 12 H 4.053731 4.189133 3.612099 4.520795 3.951315 13 H 4.762746 4.441779 3.385469 4.168201 3.151070 14 C 3.760958 3.562480 3.153073 3.376792 4.506533 15 H 4.785591 4.638077 4.099980 4.288845 5.336287 16 H 3.970409 3.607661 3.325105 3.223237 4.806443 17 H 3.220352 3.418268 3.428956 3.865615 4.772098 18 C 5.305189 4.411018 3.027633 2.820557 3.606561 19 C 5.816770 4.802345 3.589363 2.953859 4.359829 20 C 7.169075 6.092702 4.842091 4.120389 5.388673 21 C 7.982189 6.922175 5.523368 4.962061 5.765410 22 C 7.635846 6.671537 5.186536 4.890044 5.227603 23 C 6.379641 5.514539 4.039636 3.953438 4.160068 24 H 6.407431 5.680707 4.235348 4.414586 4.134737 25 H 8.485600 7.552739 6.044878 5.833287 5.893658 26 H 9.034743 7.943507 6.554299 5.939659 6.728032 27 H 7.726550 6.624658 5.513107 4.655577 6.148268 28 H 5.359774 4.368302 3.431355 2.665016 4.489360 29 C 1.501442 2.571408 3.326084 4.258248 4.058778 30 H 2.161647 3.270994 4.039133 4.852140 4.989614 31 H 2.144871 3.287735 4.117108 5.100781 4.545840 32 H 2.171002 2.779019 2.998673 4.016627 3.602935 33 H 1.091138 2.068318 3.539207 4.111445 4.353348 34 H 2.054612 1.092855 2.184873 2.279334 2.998005 6 7 8 9 10 6 H 0.000000 7 H 1.770613 0.000000 8 H 1.766366 1.775167 0.000000 9 Si 3.863118 2.988064 3.193306 0.000000 10 C 4.593404 3.499172 3.233950 1.899376 0.000000 11 H 5.562252 4.285779 4.265292 2.491483 1.096919 12 H 4.973360 4.192898 3.464508 2.534341 1.094406 13 H 4.209894 2.986644 2.735886 2.525512 1.096201 14 C 5.339170 4.792286 4.787485 1.893787 3.113175 15 H 6.243180 5.470835 5.568881 2.499734 3.301038 16 H 5.487864 5.103776 5.280776 2.510952 4.070532 17 H 5.556276 5.255102 4.876220 2.513973 3.363202 18 C 4.459990 3.138118 4.214861 1.902394 3.057699 19 C 4.990335 3.948821 5.173125 2.883808 4.378578 20 C 5.923746 4.785773 6.242206 4.199378 5.492777 21 C 6.360267 4.954500 6.511167 4.735105 5.614568 22 C 5.961264 4.338472 5.790814 4.218916 4.669349 23 C 5.034990 3.396187 4.620656 2.910657 3.290726 24 H 5.092890 3.377686 4.342489 3.041557 2.759002 25 H 6.622000 4.924328 6.349767 5.066406 5.193433 26 H 7.252999 5.869430 7.490609 5.822160 6.655335 27 H 6.563329 5.616163 7.072632 5.037858 6.472684 28 H 5.014099 4.324351 5.344909 2.994741 4.751520 29 C 4.587893 4.950834 3.667083 3.641487 3.793291 30 H 5.558266 5.823929 4.680144 4.023285 4.222432 31 H 4.959425 5.480947 3.952617 4.579357 4.445642 32 H 4.343491 4.339404 3.125122 2.928974 2.741833 33 H 4.401399 5.399110 4.318665 4.658310 5.466557 34 H 2.812959 3.915465 3.515292 3.879066 5.190955 11 12 13 14 15 11 H 0.000000 12 H 1.761285 0.000000 13 H 1.768567 1.766397 0.000000 14 C 3.369953 3.294774 4.072929 0.000000 15 H 3.191799 3.523903 4.335117 1.096496 0.000000 16 H 4.349771 4.326952 4.942306 1.096311 1.768713 17 H 3.748921 3.180487 4.341318 1.094757 1.773471 18 C 3.155857 4.030519 3.355181 3.075684 3.269695 19 C 4.468245 5.271312 4.732384 3.491732 3.701830 20 C 5.436533 6.464335 5.725356 4.809426 4.862435 21 C 5.409859 6.671941 5.671516 5.619725 5.547811 22 C 4.396204 5.757230 4.594553 5.382529 5.278471 23 C 3.125353 4.377847 3.281555 4.241742 4.229291 24 H 2.517985 3.835790 2.546646 4.515936 4.474119 25 H 4.818863 6.274253 4.974464 6.300385 6.128902 26 H 6.398150 7.721656 6.667171 6.658132 6.538094 27 H 6.438936 7.401330 6.749799 5.411120 5.480539 28 H 4.963029 5.492990 5.229354 3.158473 3.535485 29 C 4.692232 3.133006 4.267873 3.676783 4.498173 30 H 4.949843 3.489132 4.897022 3.522612 4.225560 31 H 5.364104 3.665841 4.749722 4.752896 5.527917 32 H 3.656092 2.061016 3.218790 3.291901 4.001490 33 H 6.423815 5.078079 5.836543 4.599698 5.625118 34 H 6.141858 5.269103 5.394583 4.331078 5.420695 16 17 18 19 20 16 H 0.000000 17 H 1.765069 0.000000 18 C 3.289368 4.043636 0.000000 19 C 3.248561 4.532593 1.408734 0.000000 20 C 4.519485 5.876192 2.448837 1.395044 0.000000 21 C 5.549807 6.682915 2.832981 2.417101 1.396582 22 C 5.583205 6.376771 2.447584 2.781442 2.412159 23 C 4.608622 5.160535 1.406462 2.401610 2.783495 24 H 5.096590 5.291928 2.163442 3.395615 3.870611 25 H 6.588577 7.257938 3.426979 3.868776 3.399672 26 H 6.536680 7.732114 3.920069 3.403544 2.158502 27 H 4.924282 6.460871 3.428863 2.155070 1.087335 28 H 2.606027 4.131429 2.166799 1.088934 2.140339 29 C 4.239612 2.909939 5.522670 6.288853 7.669124 30 H 4.063369 2.537789 5.897993 6.578426 7.971105 31 H 5.337947 3.965158 6.444107 7.278217 8.642091 32 H 4.059380 2.716175 4.807408 5.750250 7.099594 33 H 4.656055 3.972035 6.285013 6.666389 7.997962 34 H 4.130680 4.252198 4.978215 5.115341 6.304126 21 22 23 24 25 21 C 0.000000 22 C 1.394893 0.000000 23 C 2.418523 1.397135 0.000000 24 H 3.393729 2.141890 1.087337 0.000000 25 H 2.155909 1.087354 2.155983 2.459104 0.000000 26 H 1.087088 2.157572 3.405325 4.289813 2.487274 27 H 2.157370 3.399357 3.870810 4.957942 4.300869 28 H 3.393795 3.870148 3.396746 4.309610 4.957502 29 C 8.337284 7.795764 6.440391 6.263939 8.554994 30 H 8.708248 8.227077 6.883180 6.754221 9.019021 31 H 9.246390 8.626564 7.258272 6.974786 9.322149 32 H 7.628257 6.964046 5.581084 5.301383 7.658392 33 H 8.892721 8.629818 7.408386 7.478083 9.504915 34 H 7.230394 7.147547 6.120228 6.408021 8.061537 26 27 28 29 30 26 H 0.000000 27 H 2.487975 0.000000 28 H 4.289202 2.457784 0.000000 29 C 9.420261 8.349167 5.980108 0.000000 30 H 9.790085 8.599950 6.183843 1.099118 0.000000 31 H 10.326170 9.348606 7.010889 1.098384 1.759354 32 H 8.712790 7.877843 5.615360 1.090428 1.772998 33 H 9.926233 8.463377 6.096803 2.187389 2.589042 34 H 8.190967 6.691632 4.560892 3.494226 4.121516 31 32 33 34 31 H 0.000000 32 H 1.764988 0.000000 33 H 2.496133 3.099643 0.000000 34 H 4.097757 3.841697 2.282076 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1773020 0.3333266 0.3268451 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9136807390 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002377 -0.002526 0.000627 Rot= 1.000000 -0.000200 -0.000109 -0.000592 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) = -796.930696006 A.U. after 10 cycles NFock= 10 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 -0.000014221 -0.002816061 -0.000232175 2 6 0.000308949 0.003866520 0.000314699 3 6 -0.001166669 0.000852152 0.000441862 4 1 0.001027361 -0.002004488 -0.000548992 5 6 -0.000176354 -0.000142157 0.000083439 6 1 0.000004358 0.000025968 -0.000003021 7 1 0.000019905 -0.000027853 0.000031307 8 1 0.000022080 -0.000008184 -0.000001718 9 14 0.000076729 0.000038344 -0.000070429 10 6 0.000056578 0.000046991 -0.000057669 11 1 -0.000017840 -0.000038084 0.000015867 12 1 -0.000001975 -0.000072275 -0.000047689 13 1 -0.000001580 -0.000018713 -0.000018307 14 6 -0.000023181 0.000058515 -0.000028154 15 1 0.000003697 -0.000017559 -0.000011025 16 1 0.000005332 -0.000008535 0.000017588 17 1 -0.000004674 -0.000005784 0.000005056 18 6 0.000045527 0.000032679 -0.000041792 19 6 -0.000072234 -0.000019490 0.000000754 20 6 0.000013758 -0.000007865 0.000061082 21 6 0.000031944 0.000008947 -0.000039774 22 6 -0.000034278 -0.000001469 -0.000005633 23 6 0.000009076 -0.000005793 0.000023420 24 1 0.000001932 -0.000002548 0.000026094 25 1 -0.000008762 0.000001977 0.000001485 26 1 -0.000008726 0.000006489 0.000008668 27 1 -0.000015007 0.000007990 -0.000012315 28 1 0.000010475 0.000007263 0.000005478 29 6 -0.000027698 0.000125752 -0.000001662 30 1 -0.000001565 -0.000018285 0.000014349 31 1 0.000002961 -0.000000437 -0.000006186 32 1 -0.000037959 0.000008480 0.000075293 33 1 -0.000013031 -0.000037526 -0.000014803 34 1 -0.000014905 0.000165041 0.000014905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866520 RMS 0.000550928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842391 RMS 0.000228859 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= -3.47D-05 DEPred=-2.86D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 7.8718D-01 5.0480D-01 Trust test= 1.21D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00035 0.00096 0.00157 0.00177 0.00259 Eigenvalues --- 0.00491 0.00939 0.01288 0.01983 0.02024 Eigenvalues --- 0.02094 0.02139 0.02167 0.02267 0.02365 Eigenvalues --- 0.02378 0.02492 0.02618 0.02809 0.03101 Eigenvalues --- 0.03225 0.03476 0.03711 0.04263 0.04585 Eigenvalues --- 0.04991 0.05090 0.05300 0.05400 0.05429 Eigenvalues --- 0.06813 0.07085 0.08120 0.09212 0.11754 Eigenvalues --- 0.12197 0.12817 0.12931 0.13256 0.13732 Eigenvalues --- 0.14046 0.14338 0.14856 0.15002 0.15196 Eigenvalues --- 0.15616 0.15866 0.15893 0.15993 0.16083 Eigenvalues --- 0.16098 0.16384 0.16443 0.16613 0.17036 Eigenvalues --- 0.17517 0.18646 0.18940 0.19716 0.20011 Eigenvalues --- 0.20108 0.21967 0.21995 0.23161 0.28014 Eigenvalues --- 0.28968 0.32671 0.33513 0.33715 0.33817 Eigenvalues --- 0.33918 0.34002 0.34046 0.34072 0.34104 Eigenvalues --- 0.34269 0.34339 0.34420 0.34551 0.34634 Eigenvalues --- 0.34740 0.34979 0.35112 0.35130 0.35140 Eigenvalues --- 0.35159 0.35226 0.36531 0.41460 0.41622 Eigenvalues --- 0.42514 0.45489 0.45728 0.46659 0.59868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.60236093D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20979 -0.14414 -0.06565 Iteration 1 RMS(Cart)= 0.01242931 RMS(Int)= 0.00005497 Iteration 2 RMS(Cart)= 0.00006833 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 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 2.53166 0.00001 0.00000 0.00010 0.00010 2.53177 R2 2.83731 0.00009 -0.00009 0.00008 -0.00002 2.83730 R3 2.06195 0.00001 0.00001 0.00007 0.00007 2.06203 R4 2.87162 -0.00010 0.00000 -0.00013 -0.00013 2.87149 R5 2.06520 -0.00002 0.00001 -0.00003 -0.00002 2.06517 R6 2.08292 -0.00005 -0.00001 -0.00026 -0.00027 2.08265 R7 2.92649 0.00015 0.00008 0.00025 0.00034 2.92683 R8 3.64490 -0.00017 -0.00001 0.00004 0.00002 3.64492 R9 2.07387 -0.00001 0.00000 -0.00003 -0.00003 2.07384 R10 2.07276 0.00004 0.00001 0.00014 0.00015 2.07291 R11 2.07071 -0.00001 -0.00001 -0.00011 -0.00012 2.07059 R12 3.58930 -0.00004 -0.00010 -0.00019 -0.00029 3.58901 R13 3.57874 0.00004 0.00005 0.00014 0.00019 3.57893 R14 3.59500 0.00001 0.00000 -0.00005 -0.00006 3.59495 R15 2.07288 0.00000 0.00001 0.00003 0.00004 2.07292 R16 2.06813 0.00003 0.00001 0.00000 0.00001 2.06813 R17 2.07152 0.00001 0.00000 0.00005 0.00006 2.07158 R18 2.07208 -0.00002 0.00000 -0.00002 -0.00002 2.07205 R19 2.07173 0.00000 0.00002 -0.00003 -0.00001 2.07172 R20 2.06879 0.00000 -0.00001 -0.00010 -0.00012 2.06868 R21 2.66212 -0.00004 0.00003 -0.00004 -0.00001 2.66211 R22 2.65783 0.00004 -0.00002 0.00003 0.00000 2.65783 R23 2.63625 0.00002 -0.00002 0.00000 -0.00001 2.63624 R24 2.05779 0.00000 0.00002 0.00005 0.00007 2.05785 R25 2.63916 -0.00003 0.00001 -0.00003 -0.00003 2.63913 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63597 0.00001 -0.00001 0.00001 0.00000 2.63596 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64020 -0.00002 0.00001 -0.00002 -0.00001 2.64019 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05477 0.00001 -0.00003 -0.00002 -0.00004 2.05473 R32 2.07703 -0.00001 -0.00001 -0.00007 -0.00008 2.07695 R33 2.07565 0.00000 0.00002 0.00005 0.00007 2.07572 R34 2.06061 0.00007 -0.00009 0.00010 0.00001 2.06062 A1 2.26152 -0.00003 0.00005 0.00099 0.00103 2.26256 A2 2.02875 0.00003 -0.00002 -0.00025 -0.00027 2.02848 A3 1.99203 0.00000 0.00002 -0.00072 -0.00070 1.99133 A4 2.31479 -0.00023 0.00006 0.00037 0.00043 2.31522 A5 2.00517 0.00009 0.00001 -0.00037 -0.00036 2.00481 A6 1.96321 0.00013 -0.00007 0.00002 -0.00006 1.96315 A7 1.82302 0.00002 0.00012 0.00019 0.00031 1.82333 A8 1.93428 -0.00010 -0.00021 0.00075 0.00054 1.93482 A9 2.13476 0.00004 0.00017 -0.00113 -0.00096 2.13380 A10 1.85654 -0.00062 -0.00048 0.00242 0.00194 1.85848 A11 1.72571 0.00065 0.00077 -0.00016 0.00062 1.72632 A12 1.95081 -0.00002 -0.00031 -0.00135 -0.00166 1.94915 A13 1.93970 -0.00004 -0.00006 -0.00017 -0.00023 1.93947 A14 1.94511 0.00004 -0.00014 0.00041 0.00027 1.94538 A15 1.93865 0.00002 0.00026 -0.00029 -0.00003 1.93861 A16 1.87782 0.00000 -0.00006 -0.00006 -0.00012 1.87770 A17 1.87262 0.00000 0.00003 0.00012 0.00015 1.87277 A18 1.88696 -0.00002 -0.00003 0.00000 -0.00004 1.88693 A19 2.01045 -0.00019 -0.00060 -0.00305 -0.00366 2.00680 A20 1.93983 0.00004 0.00061 0.00134 0.00196 1.94179 A21 1.82243 0.00008 0.00028 0.00088 0.00116 1.82359 A22 1.92539 0.00009 0.00007 0.00167 0.00175 1.92713 A23 1.86894 0.00004 0.00012 -0.00014 -0.00002 1.86892 A24 1.88900 -0.00006 -0.00051 -0.00075 -0.00126 1.88774 A25 1.91258 0.00007 0.00001 0.00170 0.00170 1.91429 A26 1.97042 -0.00001 0.00048 0.00059 0.00107 1.97150 A27 1.95710 -0.00002 -0.00028 -0.00161 -0.00189 1.95521 A28 1.86715 0.00000 -0.00004 0.00016 0.00012 1.86727 A29 1.87613 -0.00002 0.00001 -0.00013 -0.00012 1.87601 A30 1.87591 -0.00002 -0.00019 -0.00069 -0.00088 1.87503 A31 1.93000 -0.00001 -0.00024 -0.00048 -0.00073 1.92928 A32 1.94467 -0.00002 -0.00021 -0.00061 -0.00082 1.94385 A33 1.95005 0.00000 0.00046 0.00090 0.00137 1.95141 A34 1.87675 0.00001 -0.00002 -0.00015 -0.00017 1.87657 A35 1.88606 0.00000 0.00001 -0.00003 -0.00001 1.88604 A36 1.87329 0.00001 0.00000 0.00037 0.00037 1.87366 A37 2.10146 0.00000 -0.00028 -0.00016 -0.00044 2.10102 A38 2.13791 0.00001 0.00030 0.00022 0.00052 2.13843 A39 2.04375 -0.00001 -0.00001 -0.00005 -0.00006 2.04369 A40 2.12429 0.00001 0.00002 0.00005 0.00007 2.12436 A41 2.09089 0.00001 -0.00001 0.00011 0.00010 2.09100 A42 2.06799 -0.00002 -0.00001 -0.00016 -0.00017 2.06782 A43 2.09365 0.00001 -0.00002 0.00001 -0.00001 2.09364 A44 2.09401 -0.00002 0.00002 -0.00015 -0.00013 2.09389 A45 2.09552 0.00001 -0.00001 0.00014 0.00013 2.09565 A46 2.08678 -0.00001 0.00000 -0.00006 -0.00006 2.08673 A47 2.09772 0.00001 -0.00001 0.00006 0.00005 2.09776 A48 2.09869 0.00000 0.00000 0.00000 0.00001 2.09870 A49 2.09519 0.00001 0.00001 0.00006 0.00007 2.09526 A50 2.09559 0.00000 -0.00002 0.00005 0.00004 2.09563 A51 2.09240 -0.00001 0.00000 -0.00011 -0.00011 2.09230 A52 2.12270 0.00000 -0.00001 -0.00001 -0.00002 2.12268 A53 2.09091 0.00002 -0.00003 0.00018 0.00016 2.09106 A54 2.06958 -0.00003 0.00003 -0.00017 -0.00014 2.06944 A55 1.94626 0.00000 -0.00033 -0.00037 -0.00070 1.94557 A56 1.92361 -0.00001 0.00024 -0.00007 0.00017 1.92378 A57 1.96906 0.00006 -0.00007 0.00078 0.00071 1.96977 A58 1.85664 -0.00001 0.00008 -0.00014 -0.00007 1.85658 A59 1.88746 -0.00004 -0.00003 -0.00021 -0.00024 1.88722 A60 1.87596 -0.00001 0.00013 -0.00003 0.00010 1.87606 D1 -0.04911 0.00060 0.00187 0.00085 0.00273 -0.04639 D2 3.08527 -0.00036 0.00084 0.00343 0.00427 3.08954 D3 3.14056 0.00055 0.00082 0.00029 0.00111 -3.14151 D4 -0.00824 -0.00040 -0.00022 0.00287 0.00266 -0.00558 D5 2.05382 -0.00002 0.00340 0.00177 0.00517 2.05899 D6 -2.17141 -0.00003 0.00345 0.00132 0.00476 -2.16665 D7 -0.07438 -0.00001 0.00373 0.00176 0.00549 -0.06889 D8 -1.13504 0.00003 0.00444 0.00233 0.00677 -1.12827 D9 0.92292 0.00002 0.00448 0.00188 0.00636 0.92928 D10 3.01995 0.00004 0.00477 0.00232 0.00708 3.02704 D11 -2.61799 -0.00184 0.00000 0.00000 0.00000 -2.61800 D12 1.67254 -0.00109 0.00059 -0.00325 -0.00266 1.66987 D13 -0.68800 -0.00097 0.00118 -0.00064 0.00054 -0.68746 D14 0.53068 -0.00090 0.00102 -0.00254 -0.00152 0.52916 D15 -1.46198 -0.00015 0.00161 -0.00579 -0.00418 -1.46616 D16 2.46067 -0.00003 0.00219 -0.00317 -0.00098 2.45970 D17 0.89674 -0.00009 -0.00032 0.00177 0.00145 0.89819 D18 2.99113 -0.00010 -0.00053 0.00186 0.00132 2.99245 D19 -1.18678 -0.00008 -0.00049 0.00193 0.00144 -1.18534 D20 -1.07473 0.00026 -0.00010 -0.00012 -0.00022 -1.07495 D21 1.01966 0.00026 -0.00031 -0.00003 -0.00034 1.01931 D22 3.12494 0.00027 -0.00027 0.00004 -0.00023 3.12471 D23 -2.94028 -0.00017 -0.00062 -0.00058 -0.00120 -2.94148 D24 -0.84590 -0.00017 -0.00083 -0.00049 -0.00132 -0.84722 D25 1.25939 -0.00016 -0.00079 -0.00042 -0.00121 1.25818 D26 1.62924 -0.00024 0.00312 0.00370 0.00682 1.63606 D27 -0.57671 -0.00024 0.00299 0.00275 0.00574 -0.57098 D28 -2.60955 -0.00023 0.00314 0.00249 0.00562 -2.60393 D29 -2.67421 0.00030 0.00393 0.00332 0.00725 -2.66697 D30 1.40302 0.00030 0.00379 0.00237 0.00617 1.40918 D31 -0.62982 0.00030 0.00394 0.00211 0.00605 -0.62377 D32 -0.72487 -0.00009 0.00367 0.00552 0.00919 -0.71568 D33 -2.93082 -0.00009 0.00354 0.00457 0.00811 -2.92272 D34 1.31953 -0.00009 0.00369 0.00431 0.00800 1.32752 D35 2.89586 0.00001 0.00793 0.00925 0.01717 2.91303 D36 -1.30818 0.00005 0.00819 0.01098 0.01918 -1.28900 D37 0.81395 0.00000 0.00809 0.00931 0.01740 0.83135 D38 -1.17401 -0.00001 0.00834 0.01005 0.01839 -1.15562 D39 0.90513 0.00004 0.00861 0.01179 0.02039 0.92553 D40 3.02727 -0.00002 0.00851 0.01011 0.01861 3.04588 D41 0.87792 -0.00001 0.00784 0.00997 0.01781 0.89573 D42 2.95706 0.00003 0.00811 0.01171 0.01982 2.97688 D43 -1.20399 -0.00002 0.00801 0.01003 0.01804 -1.18595 D44 -3.02777 -0.00008 0.00289 -0.00150 0.00140 -3.02637 D45 -0.94152 -0.00008 0.00257 -0.00241 0.00016 -0.94136 D46 1.15386 -0.00008 0.00273 -0.00174 0.00100 1.15485 D47 1.00330 0.00007 0.00315 0.00018 0.00333 1.00663 D48 3.08955 0.00006 0.00283 -0.00074 0.00209 3.09164 D49 -1.09826 0.00007 0.00299 -0.00007 0.00293 -1.09533 D50 -1.03621 0.00001 0.00327 -0.00015 0.00311 -1.03309 D51 1.05004 0.00000 0.00294 -0.00106 0.00188 1.05192 D52 -3.13777 0.00001 0.00311 -0.00039 0.00271 -3.13505 D53 1.19522 0.00007 -0.00393 -0.00700 -0.01093 1.18429 D54 -1.93376 0.00006 -0.00462 -0.00810 -0.01271 -1.94647 D55 -2.94822 -0.00008 -0.00442 -0.01015 -0.01457 -2.96279 D56 0.20599 -0.00009 -0.00511 -0.01125 -0.01635 0.18964 D57 -0.87260 0.00001 -0.00454 -0.00865 -0.01319 -0.88579 D58 2.28161 0.00000 -0.00523 -0.00975 -0.01498 2.26664 D59 -3.12902 0.00000 -0.00068 -0.00061 -0.00129 -3.13031 D60 0.01617 -0.00001 -0.00061 -0.00077 -0.00138 0.01480 D61 0.00062 0.00001 -0.00003 0.00043 0.00040 0.00102 D62 -3.13737 0.00000 0.00005 0.00027 0.00032 -3.13706 D63 3.12730 0.00000 0.00071 0.00089 0.00160 3.12890 D64 -0.01486 0.00000 0.00075 0.00067 0.00142 -0.01345 D65 -0.00207 0.00000 0.00005 -0.00018 -0.00013 -0.00220 D66 3.13895 -0.00001 0.00009 -0.00040 -0.00031 3.13864 D67 0.00070 0.00000 -0.00004 -0.00017 -0.00021 0.00049 D68 -3.13910 0.00000 -0.00002 -0.00018 -0.00020 -3.13930 D69 3.13875 0.00000 -0.00012 -0.00002 -0.00013 3.13862 D70 -0.00106 0.00000 -0.00009 -0.00002 -0.00011 -0.00117 D71 -0.00062 -0.00001 0.00009 -0.00036 -0.00026 -0.00089 D72 3.14147 0.00001 0.00000 0.00014 0.00014 -3.14158 D73 3.13918 -0.00001 0.00007 -0.00035 -0.00028 3.13890 D74 -0.00192 0.00000 -0.00002 0.00015 0.00012 -0.00179 D75 -0.00080 0.00001 -0.00007 0.00060 0.00053 -0.00026 D76 -3.14142 0.00001 -0.00006 0.00044 0.00038 -3.14104 D77 3.14030 0.00000 0.00002 0.00011 0.00013 3.14043 D78 -0.00032 0.00000 0.00002 -0.00005 -0.00002 -0.00034 D79 0.00220 0.00000 0.00000 -0.00034 -0.00034 0.00186 D80 -3.13883 0.00000 -0.00004 -0.00012 -0.00016 -3.13899 D81 -3.14037 0.00000 -0.00001 -0.00018 -0.00019 -3.14055 D82 0.00179 0.00000 -0.00005 0.00004 0.00000 0.00178 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.066601 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-3.378525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507018 0.538258 -0.239814 2 6 0 1.710035 0.460225 0.344651 3 6 0 2.143129 0.316949 1.794088 4 1 0 3.117726 0.829248 1.842196 5 6 0 2.409248 -1.167709 2.145916 6 1 0 3.089569 -1.630437 1.419694 7 1 0 2.864988 -1.269497 3.138493 8 1 0 1.479560 -1.747517 2.136861 9 14 0 1.248770 1.240627 3.231879 10 6 0 -0.123171 0.248182 4.092046 11 1 0 -0.409507 0.746739 5.026248 12 1 0 -1.030082 0.159606 3.485913 13 1 0 0.202005 -0.767236 4.346817 14 6 0 0.589836 2.922462 2.662628 15 1 0 0.188645 3.486355 3.513127 16 1 0 1.382117 3.529149 2.208639 17 1 0 -0.206861 2.816695 1.919361 18 6 0 2.612281 1.544281 4.523243 19 6 0 3.666731 2.437399 4.249389 20 6 0 4.688046 2.670860 5.170551 21 6 0 4.681688 2.010470 6.401099 22 6 0 3.649545 1.120831 6.699333 23 6 0 2.630500 0.894841 5.770654 24 1 0 1.836540 0.198350 6.029070 25 1 0 3.636109 0.602570 7.655139 26 1 0 5.475626 2.189526 7.121768 27 1 0 5.487211 3.367972 4.930438 28 1 0 3.694005 2.967386 3.298482 29 6 0 -0.861893 0.454559 0.371236 30 1 0 -1.426489 1.385729 0.222515 31 1 0 -1.445028 -0.341543 -0.111158 32 1 0 -0.836291 0.240305 1.440105 33 1 0 0.504459 0.639232 -1.326306 34 1 0 2.558523 0.501778 -0.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339753 0.000000 3 C 2.619655 1.519528 0.000000 4 H 3.351901 2.088160 1.102091 0.000000 5 C 3.495785 2.526584 1.548810 2.140566 0.000000 6 H 3.758560 2.725748 2.197324 2.495866 1.097430 7 H 4.498995 3.483016 2.201207 2.479715 1.096936 8 H 3.437905 2.852939 2.195413 3.067594 1.095709 9 Si 3.618863 3.026198 1.928809 2.365047 2.885500 10 C 4.387059 4.177149 3.228228 3.987841 3.493611 11 H 5.349289 5.147028 4.140958 4.752511 4.461704 12 H 4.048097 4.179250 3.599486 4.511600 3.922543 13 H 4.778549 4.449510 3.385239 4.162128 3.142652 14 C 3.757054 3.562369 3.155278 3.383028 4.506301 15 H 4.783011 4.638030 4.101248 4.293220 5.334853 16 H 3.963098 3.605589 3.327044 3.230493 4.808265 17 H 3.219151 3.421571 3.433203 3.874117 4.771880 18 C 5.303860 4.410199 3.028983 2.820418 3.612174 19 C 5.808912 4.794251 3.584155 2.946545 4.359205 20 C 7.162474 6.086441 4.839215 4.115262 5.392212 21 C 7.981041 6.922033 5.526016 4.962344 5.776798 22 C 7.639806 6.676832 5.193934 4.894858 5.244937 23 C 6.384516 5.520657 4.047785 3.959099 4.176337 24 H 6.417326 5.691854 4.247721 4.423729 4.156080 25 H 8.492680 7.561299 6.054955 5.840411 5.915286 26 H 9.033639 7.943517 6.557153 5.940027 6.740386 27 H 7.716289 6.614491 5.507115 4.647238 6.148157 28 H 5.345754 4.352828 3.419538 2.650378 4.480851 29 C 1.501434 2.572071 3.327702 4.259282 4.059754 30 H 2.161112 3.272500 4.044046 4.856226 4.993235 31 H 2.145014 3.287099 4.115634 5.099517 4.542288 32 H 2.171493 2.780675 3.001353 4.017807 3.607519 33 H 1.091177 2.068225 3.539204 4.111530 4.353112 34 H 2.054414 1.092843 2.184761 2.279108 3.000564 6 7 8 9 10 6 H 0.000000 7 H 1.770589 0.000000 8 H 1.766400 1.775156 0.000000 9 Si 3.862067 2.986905 3.190820 0.000000 10 C 4.581744 3.484495 3.220917 1.899225 0.000000 11 H 5.558933 4.283823 4.258926 2.492703 1.096942 12 H 4.944193 4.163484 3.428609 2.535016 1.094409 13 H 4.201332 2.967118 2.734410 2.523948 1.096231 14 C 5.340640 4.793253 4.782964 1.893888 3.115026 15 H 6.243347 5.470035 5.563630 2.499252 3.304261 16 H 5.491735 5.107889 5.278054 2.510406 4.071591 17 H 5.558157 5.255426 4.870663 2.515066 3.365238 18 C 4.465272 3.146226 4.220641 1.902364 3.057532 19 C 4.988745 3.951956 5.173008 2.883422 4.379587 20 C 5.926653 4.793664 6.246576 4.199124 5.493665 21 C 6.372240 4.970230 6.523789 4.735139 5.614629 22 C 5.979769 4.359906 5.809682 4.219160 4.668281 23 C 5.051596 3.415789 4.638014 2.911035 3.289164 24 H 5.114772 3.401135 4.366134 3.042383 2.755905 25 H 6.645735 4.949682 6.373775 5.066728 5.191667 26 H 7.266294 5.886149 7.504542 5.822195 6.655415 27 H 6.561867 5.620787 7.073442 5.037369 6.473977 28 H 5.003515 4.320190 5.336989 2.994213 4.753383 29 C 4.589175 4.951739 3.667284 3.640890 3.799043 30 H 5.561050 5.828372 4.682635 4.029185 4.238622 31 H 4.956544 5.477003 3.947603 4.575555 4.445448 32 H 4.348847 4.343211 3.130506 2.925504 2.746159 33 H 4.401671 5.399052 4.317513 4.657545 5.468581 34 H 2.816892 3.918038 3.517444 3.878141 5.188836 11 12 13 14 15 11 H 0.000000 12 H 1.761384 0.000000 13 H 1.768529 1.765852 0.000000 14 C 3.364395 3.306858 4.074405 0.000000 15 H 3.186348 3.543063 4.334542 1.096484 0.000000 16 H 4.346336 4.336353 4.942003 1.096305 1.768586 17 H 3.738788 3.192476 4.347905 1.094696 1.773403 18 C 3.165484 4.032393 3.344199 3.074338 3.265884 19 C 4.480798 5.275537 4.720540 3.495765 3.706679 20 C 5.450515 6.468493 5.711708 4.811269 4.863816 21 C 5.422868 6.674454 5.657145 5.617041 5.541305 22 C 4.406253 5.757512 4.580902 5.376122 5.265496 23 C 3.133324 4.377268 3.269159 4.235018 4.216044 24 H 2.520141 3.832320 2.536540 4.506438 4.456064 25 H 4.826889 6.273118 4.961293 6.291807 6.112077 26 H 6.411523 7.724264 6.652358 6.655228 6.531173 27 H 6.453784 7.406442 6.736020 5.415323 5.486127 28 H 4.975466 5.498706 5.219240 3.168942 3.550064 29 C 4.686060 3.133129 4.293007 3.667225 4.490756 30 H 4.951607 3.508601 4.929211 3.518702 4.224856 31 H 5.352533 3.655441 4.771527 4.742182 5.518798 32 H 3.646785 2.056549 3.246871 3.274502 3.985568 33 H 6.418865 5.073687 5.852687 4.596958 5.623696 34 H 6.139734 5.258757 5.399673 4.332238 5.421486 16 17 18 19 20 16 H 0.000000 17 H 1.765254 0.000000 18 C 3.287917 4.043118 0.000000 19 C 3.252082 4.536255 1.408730 0.000000 20 C 4.520924 5.878063 2.448875 1.395038 0.000000 21 C 5.547097 6.680860 2.833041 2.417078 1.396569 22 C 5.577416 6.371496 2.447569 2.781344 2.412105 23 C 4.602824 5.155250 1.406463 2.401563 2.783498 24 H 5.088852 5.284026 2.163520 3.395615 3.870588 25 H 6.581011 7.250512 3.426925 3.868678 3.399643 26 H 6.533777 7.729750 3.920129 3.403543 2.158520 27 H 4.928079 6.464747 3.428831 2.154981 1.087329 28 H 2.616900 4.140222 2.166886 1.088969 2.140254 29 C 4.226669 2.899215 5.522368 6.283323 7.664675 30 H 4.053048 2.532675 5.901954 6.577431 7.970079 31 H 5.325079 3.953547 6.441721 7.270967 8.636297 32 H 4.040850 2.695117 4.806115 5.744258 7.095218 33 H 4.649488 3.972615 6.283252 6.657457 7.989935 34 H 4.130249 4.257199 4.976794 5.105226 6.295815 21 22 23 24 25 21 C 0.000000 22 C 1.394891 0.000000 23 C 2.418566 1.397129 0.000000 24 H 3.393679 2.141778 1.087314 0.000000 25 H 2.155930 1.087354 2.155912 2.458850 0.000000 26 H 1.087088 2.157575 3.405357 4.289722 2.487315 27 H 2.157435 3.399361 3.870806 4.957913 4.300933 28 H 3.393735 3.870082 3.396780 4.309739 4.957435 29 C 8.337350 7.800116 6.445492 6.273617 8.562077 30 H 8.710627 8.233193 6.890716 6.765597 9.027022 31 H 9.245438 8.629948 7.261838 6.983021 9.328701 32 H 7.628436 6.968323 5.585759 5.310780 7.665522 33 H 8.890575 8.633330 7.412976 7.488015 9.511830 34 H 7.229434 7.153026 6.126541 6.419859 8.070876 26 27 28 29 30 26 H 0.000000 27 H 2.488131 0.000000 28 H 4.289143 2.457506 0.000000 29 C 9.420400 8.341788 5.969864 0.000000 30 H 9.792087 8.596108 6.179213 1.099075 0.000000 31 H 10.325550 9.339922 6.998880 1.098421 1.759305 32 H 8.713268 7.870921 5.604830 1.090432 1.772810 33 H 9.924004 8.451076 6.081297 2.186931 2.585472 34 H 8.190139 6.678305 4.541782 3.494478 4.120839 31 32 33 34 31 H 0.000000 32 H 1.765085 0.000000 33 H 2.497800 3.099965 0.000000 34 H 4.097961 3.843439 2.281507 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1774672 0.3333911 0.3266829 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9224958578 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000733 -0.000436 0.000296 Rot= 1.000000 0.000004 -0.000014 -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) = -796.930699913 A.U. after 10 cycles NFock= 10 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 -0.000010134 -0.002730841 -0.000254664 2 6 0.000323484 0.003917122 0.000279448 3 6 -0.001414800 0.000975397 0.000590278 4 1 0.001138668 -0.002154056 -0.000570682 5 6 0.000007558 -0.000017750 -0.000003448 6 1 0.000009617 -0.000000760 -0.000004527 7 1 0.000005060 -0.000001749 -0.000006916 8 1 -0.000001008 0.000009687 -0.000011764 9 14 0.000014294 -0.000030645 -0.000027113 10 6 -0.000004478 0.000029813 0.000008035 11 1 -0.000005485 -0.000013605 -0.000007123 12 1 -0.000005189 -0.000038685 -0.000044022 13 1 0.000000855 0.000006318 -0.000016760 14 6 -0.000014881 0.000023102 -0.000004711 15 1 0.000000027 -0.000006551 -0.000001943 16 1 -0.000001636 -0.000000788 0.000004433 17 1 0.000004481 -0.000002446 0.000001923 18 6 0.000040947 0.000025648 -0.000026645 19 6 -0.000044110 -0.000009598 0.000000198 20 6 0.000008520 0.000002941 0.000031378 21 6 0.000010042 0.000021231 -0.000015317 22 6 -0.000015792 -0.000009280 -0.000007863 23 6 0.000000430 -0.000000905 0.000020002 24 1 0.000006573 -0.000004918 0.000012884 25 1 0.000001024 0.000000611 0.000002199 26 1 -0.000004818 0.000002769 0.000004269 27 1 -0.000004590 0.000005485 -0.000001465 28 1 0.000007776 0.000000678 0.000002838 29 6 -0.000021493 0.000012177 0.000006116 30 1 -0.000003074 -0.000008207 0.000010147 31 1 -0.000000195 -0.000001136 -0.000002345 32 1 -0.000016900 -0.000014637 0.000037404 33 1 0.000002874 -0.000008614 0.000003754 34 1 -0.000013648 0.000022192 -0.000007998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003917122 RMS 0.000565625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967133 RMS 0.000239229 Search for a local minimum. Step number 5 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 5 DE= -3.91D-06 DEPred=-3.38D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.4897D-01 2.1437D-01 Trust test= 1.16D+00 RLast= 7.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00032 0.00096 0.00161 0.00177 0.00259 Eigenvalues --- 0.00525 0.00919 0.01289 0.01992 0.02028 Eigenvalues --- 0.02095 0.02139 0.02166 0.02268 0.02365 Eigenvalues --- 0.02378 0.02497 0.02622 0.02829 0.03103 Eigenvalues --- 0.03169 0.03470 0.03681 0.04171 0.04515 Eigenvalues --- 0.04914 0.05103 0.05300 0.05405 0.05441 Eigenvalues --- 0.06823 0.07083 0.08118 0.09218 0.11663 Eigenvalues --- 0.12275 0.12811 0.12931 0.13253 0.13747 Eigenvalues --- 0.14064 0.14361 0.14868 0.15039 0.15203 Eigenvalues --- 0.15621 0.15866 0.15895 0.15994 0.16086 Eigenvalues --- 0.16111 0.16393 0.16448 0.16620 0.17049 Eigenvalues --- 0.17526 0.18647 0.18946 0.19729 0.20004 Eigenvalues --- 0.20122 0.21967 0.21995 0.23165 0.28143 Eigenvalues --- 0.28791 0.32583 0.33536 0.33715 0.33803 Eigenvalues --- 0.33907 0.34012 0.34047 0.34071 0.34111 Eigenvalues --- 0.34281 0.34342 0.34435 0.34562 0.34634 Eigenvalues --- 0.34755 0.34953 0.35112 0.35129 0.35140 Eigenvalues --- 0.35159 0.35227 0.36514 0.41014 0.41476 Eigenvalues --- 0.41656 0.45491 0.45730 0.46661 0.59871 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.35182565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17427 -0.15971 0.05032 -0.06487 Iteration 1 RMS(Cart)= 0.00304487 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53177 -0.00002 0.00002 -0.00003 -0.00001 2.53176 R2 2.83730 0.00007 0.00003 0.00014 0.00017 2.83747 R3 2.06203 -0.00001 0.00000 -0.00001 -0.00001 2.06202 R4 2.87149 -0.00003 -0.00004 0.00009 0.00005 2.87154 R5 2.06517 -0.00001 0.00000 -0.00003 -0.00003 2.06515 R6 2.08265 -0.00002 -0.00001 -0.00005 -0.00006 2.08259 R7 2.92683 0.00001 -0.00001 0.00007 0.00006 2.92689 R8 3.64492 -0.00007 -0.00003 -0.00031 -0.00033 3.64459 R9 2.07384 0.00001 0.00000 0.00002 0.00002 2.07386 R10 2.07291 0.00000 0.00000 -0.00001 0.00000 2.07290 R11 2.07059 0.00000 -0.00001 0.00000 -0.00001 2.07058 R12 3.58901 -0.00001 -0.00017 0.00001 -0.00016 3.58886 R13 3.57893 0.00002 0.00006 0.00004 0.00011 3.57904 R14 3.59495 0.00003 0.00001 0.00011 0.00013 3.59507 R15 2.07292 -0.00001 0.00001 -0.00002 -0.00001 2.07291 R16 2.06813 0.00003 -0.00001 0.00003 0.00002 2.06816 R17 2.07158 -0.00001 0.00001 -0.00003 -0.00002 2.07156 R18 2.07205 -0.00001 -0.00001 -0.00001 -0.00002 2.07204 R19 2.07172 0.00000 0.00001 -0.00001 0.00000 2.07172 R20 2.06868 -0.00001 0.00000 -0.00001 -0.00001 2.06866 R21 2.66211 -0.00002 0.00001 -0.00005 -0.00005 2.66207 R22 2.65783 0.00003 0.00000 0.00008 0.00008 2.65791 R23 2.63624 0.00002 -0.00001 0.00005 0.00005 2.63628 R24 2.05785 0.00000 0.00001 0.00000 0.00001 2.05786 R25 2.63913 -0.00002 0.00000 -0.00005 -0.00005 2.63908 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63596 0.00001 0.00000 0.00003 0.00003 2.63599 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64019 -0.00001 0.00000 -0.00003 -0.00003 2.64016 R30 2.05480 0.00000 0.00000 0.00000 0.00001 2.05481 R31 2.05473 0.00000 -0.00001 0.00000 -0.00001 2.05472 R32 2.07695 0.00000 0.00001 0.00000 0.00001 2.07696 R33 2.07572 0.00000 -0.00001 -0.00003 -0.00003 2.07568 R34 2.06062 0.00004 -0.00001 0.00005 0.00004 2.06066 A1 2.26256 -0.00004 0.00011 0.00013 0.00024 2.26280 A2 2.02848 0.00002 -0.00006 -0.00002 -0.00009 2.02839 A3 1.99133 0.00002 -0.00005 -0.00009 -0.00014 1.99119 A4 2.31522 -0.00015 0.00003 -0.00022 -0.00019 2.31503 A5 2.00481 0.00005 -0.00003 -0.00002 -0.00005 2.00475 A6 1.96315 0.00009 0.00000 0.00024 0.00025 1.96339 A7 1.82333 0.00004 0.00015 -0.00017 -0.00002 1.82331 A8 1.93482 -0.00024 0.00022 -0.00065 -0.00043 1.93439 A9 2.13380 0.00014 -0.00041 0.00025 -0.00016 2.13364 A10 1.85848 -0.00071 0.00018 0.00000 0.00018 1.85866 A11 1.72632 0.00065 0.00015 0.00001 0.00016 1.72648 A12 1.94915 0.00007 -0.00016 0.00053 0.00037 1.94952 A13 1.93947 0.00000 -0.00001 -0.00006 -0.00007 1.93940 A14 1.94538 0.00001 -0.00004 0.00023 0.00019 1.94557 A15 1.93861 -0.00002 0.00006 -0.00024 -0.00018 1.93844 A16 1.87770 0.00000 0.00001 -0.00001 -0.00001 1.87770 A17 1.87277 0.00000 0.00001 0.00002 0.00003 1.87280 A18 1.88693 0.00001 -0.00003 0.00006 0.00003 1.88696 A19 2.00680 -0.00005 -0.00039 -0.00008 -0.00048 2.00632 A20 1.94179 0.00002 0.00010 -0.00020 -0.00010 1.94169 A21 1.82359 0.00001 0.00024 0.00001 0.00025 1.82384 A22 1.92713 0.00001 0.00019 0.00016 0.00035 1.92748 A23 1.86892 0.00004 0.00024 0.00007 0.00031 1.86922 A24 1.88774 -0.00002 -0.00038 0.00005 -0.00033 1.88741 A25 1.91429 0.00002 0.00034 0.00023 0.00057 1.91486 A26 1.97150 -0.00002 -0.00002 0.00013 0.00011 1.97161 A27 1.95521 -0.00001 -0.00025 -0.00033 -0.00057 1.95463 A28 1.86727 0.00001 0.00010 0.00008 0.00018 1.86745 A29 1.87601 0.00000 -0.00002 0.00006 0.00004 1.87605 A30 1.87503 0.00000 -0.00016 -0.00016 -0.00032 1.87471 A31 1.92928 0.00000 -0.00014 0.00004 -0.00010 1.92918 A32 1.94385 0.00000 -0.00015 -0.00009 -0.00024 1.94361 A33 1.95141 0.00000 0.00030 -0.00002 0.00028 1.95169 A34 1.87657 0.00000 -0.00006 -0.00001 -0.00007 1.87651 A35 1.88604 0.00000 0.00001 0.00003 0.00005 1.88609 A36 1.87366 0.00000 0.00003 0.00005 0.00008 1.87374 A37 2.10102 0.00000 -0.00021 0.00007 -0.00013 2.10089 A38 2.13843 0.00001 0.00022 -0.00004 0.00018 2.13861 A39 2.04369 -0.00001 -0.00001 -0.00003 -0.00004 2.04365 A40 2.12436 0.00001 0.00003 0.00002 0.00005 2.12441 A41 2.09100 0.00001 0.00000 0.00005 0.00005 2.09105 A42 2.06782 -0.00001 -0.00003 -0.00007 -0.00010 2.06772 A43 2.09364 0.00000 -0.00002 0.00001 -0.00001 2.09364 A44 2.09389 0.00000 -0.00001 -0.00002 -0.00003 2.09386 A45 2.09565 0.00000 0.00003 0.00001 0.00003 2.09569 A46 2.08673 0.00000 -0.00001 -0.00002 -0.00002 2.08670 A47 2.09776 0.00001 0.00001 0.00004 0.00005 2.09781 A48 2.09870 0.00000 0.00000 -0.00002 -0.00002 2.09867 A49 2.09526 0.00001 0.00002 0.00001 0.00003 2.09530 A50 2.09563 0.00000 0.00000 -0.00003 -0.00003 2.09560 A51 2.09230 0.00000 -0.00002 0.00002 0.00000 2.09229 A52 2.12268 0.00000 -0.00001 0.00000 -0.00001 2.12267 A53 2.09106 0.00002 0.00003 0.00006 0.00009 2.09115 A54 2.06944 -0.00002 -0.00002 -0.00006 -0.00008 2.06936 A55 1.94557 0.00001 -0.00005 0.00012 0.00007 1.94564 A56 1.92378 0.00000 0.00001 -0.00006 -0.00005 1.92373 A57 1.96977 0.00003 0.00007 0.00014 0.00021 1.96998 A58 1.85658 -0.00001 0.00001 -0.00005 -0.00004 1.85654 A59 1.88722 -0.00002 -0.00008 -0.00011 -0.00019 1.88703 A60 1.87606 -0.00001 0.00003 -0.00006 -0.00003 1.87603 D1 -0.04639 0.00051 -0.00026 0.00086 0.00060 -0.04579 D2 3.08954 -0.00050 0.00024 0.00048 0.00072 3.09026 D3 -3.14151 0.00051 -0.00033 0.00047 0.00014 -3.14137 D4 -0.00558 -0.00050 0.00017 0.00009 0.00026 -0.00532 D5 2.05899 0.00000 -0.00097 -0.00282 -0.00379 2.05520 D6 -2.16665 -0.00001 -0.00098 -0.00284 -0.00382 -2.17047 D7 -0.06889 -0.00001 -0.00089 -0.00287 -0.00375 -0.07264 D8 -1.12827 0.00000 -0.00091 -0.00243 -0.00334 -1.13161 D9 0.92928 0.00000 -0.00092 -0.00246 -0.00337 0.92591 D10 3.02704 0.00000 -0.00082 -0.00248 -0.00330 3.02373 D11 -2.61800 -0.00197 0.00000 0.00000 0.00000 -2.61800 D12 1.66987 -0.00105 -0.00039 0.00038 -0.00001 1.66987 D13 -0.68746 -0.00103 0.00009 0.00002 0.00011 -0.68735 D14 0.52916 -0.00097 -0.00049 0.00037 -0.00012 0.52904 D15 -1.46616 -0.00005 -0.00088 0.00076 -0.00013 -1.46628 D16 2.45970 -0.00003 -0.00040 0.00039 -0.00001 2.45969 D17 0.89819 -0.00017 0.00012 0.00018 0.00030 0.89849 D18 2.99245 -0.00016 0.00010 0.00028 0.00038 2.99283 D19 -1.18534 -0.00016 0.00008 0.00035 0.00043 -1.18491 D20 -1.07495 0.00029 -0.00025 0.00069 0.00043 -1.07452 D21 1.01931 0.00029 -0.00028 0.00078 0.00051 1.01982 D22 3.12471 0.00030 -0.00030 0.00086 0.00056 3.12527 D23 -2.94148 -0.00013 -0.00045 0.00044 -0.00001 -2.94149 D24 -0.84722 -0.00013 -0.00047 0.00054 0.00007 -0.84715 D25 1.25818 -0.00013 -0.00049 0.00061 0.00012 1.25830 D26 1.63606 -0.00028 -0.00100 0.00034 -0.00066 1.63540 D27 -0.57098 -0.00027 -0.00102 0.00037 -0.00066 -0.57164 D28 -2.60393 -0.00025 -0.00076 0.00039 -0.00037 -2.60430 D29 -2.66697 0.00032 -0.00089 0.00026 -0.00063 -2.66760 D30 1.40918 0.00034 -0.00091 0.00028 -0.00063 1.40855 D31 -0.62377 0.00035 -0.00065 0.00031 -0.00034 -0.62411 D32 -0.71568 -0.00014 -0.00067 0.00044 -0.00023 -0.71590 D33 -2.92272 -0.00012 -0.00069 0.00046 -0.00023 -2.92294 D34 1.32752 -0.00011 -0.00042 0.00049 0.00006 1.32758 D35 2.91303 0.00001 0.00463 0.00205 0.00668 2.91972 D36 -1.28900 0.00003 0.00498 0.00240 0.00738 -1.28163 D37 0.83135 0.00000 0.00458 0.00203 0.00661 0.83796 D38 -1.15562 0.00000 0.00461 0.00185 0.00646 -1.14917 D39 0.92553 0.00002 0.00496 0.00219 0.00715 0.93268 D40 3.04588 -0.00001 0.00456 0.00183 0.00639 3.05227 D41 0.89573 0.00000 0.00439 0.00204 0.00643 0.90216 D42 2.97688 0.00002 0.00475 0.00238 0.00713 2.98401 D43 -1.18595 -0.00001 0.00435 0.00201 0.00636 -1.17959 D44 -3.02637 -0.00002 0.00109 -0.00164 -0.00055 -3.02692 D45 -0.94136 -0.00002 0.00082 -0.00168 -0.00085 -0.94221 D46 1.15485 -0.00002 0.00097 -0.00170 -0.00073 1.15412 D47 1.00663 0.00003 0.00138 -0.00150 -0.00012 1.00652 D48 3.09164 0.00003 0.00112 -0.00154 -0.00042 3.09122 D49 -1.09533 0.00003 0.00126 -0.00156 -0.00030 -1.09563 D50 -1.03309 -0.00001 0.00121 -0.00170 -0.00049 -1.03358 D51 1.05192 -0.00001 0.00095 -0.00174 -0.00079 1.05113 D52 -3.13505 -0.00001 0.00109 -0.00176 -0.00067 -3.13572 D53 1.18429 0.00002 -0.00273 -0.00034 -0.00308 1.18121 D54 -1.94647 0.00002 -0.00326 -0.00036 -0.00362 -1.95009 D55 -2.96279 -0.00002 -0.00294 -0.00040 -0.00334 -2.96612 D56 0.18964 -0.00002 -0.00347 -0.00041 -0.00388 0.18576 D57 -0.88579 0.00000 -0.00279 -0.00015 -0.00294 -0.88873 D58 2.26664 0.00000 -0.00332 -0.00016 -0.00348 2.26316 D59 -3.13031 0.00000 -0.00045 0.00004 -0.00041 -3.13072 D60 0.01480 0.00000 -0.00041 -0.00014 -0.00055 0.01424 D61 0.00102 0.00000 0.00005 0.00005 0.00011 0.00113 D62 -3.13706 0.00000 0.00009 -0.00013 -0.00004 -3.13709 D63 3.12890 0.00000 0.00051 -0.00009 0.00042 3.12931 D64 -0.01345 0.00000 0.00047 -0.00002 0.00045 -0.01300 D65 -0.00220 0.00000 0.00000 -0.00011 -0.00011 -0.00231 D66 3.13864 0.00000 -0.00004 -0.00004 -0.00008 3.13857 D67 0.00049 0.00000 -0.00005 0.00001 -0.00004 0.00045 D68 -3.13930 0.00000 -0.00005 -0.00008 -0.00014 -3.13943 D69 3.13862 0.00000 -0.00009 0.00019 0.00010 3.13872 D70 -0.00117 0.00000 -0.00009 0.00010 0.00001 -0.00117 D71 -0.00089 0.00000 0.00000 -0.00003 -0.00003 -0.00091 D72 -3.14158 0.00000 0.00003 -0.00005 -0.00002 3.14158 D73 3.13890 0.00000 0.00000 0.00007 0.00007 3.13897 D74 -0.00179 0.00000 0.00003 0.00005 0.00007 -0.00172 D75 -0.00026 0.00000 0.00005 -0.00003 0.00002 -0.00024 D76 -3.14104 0.00000 0.00005 -0.00002 0.00004 -3.14100 D77 3.14043 0.00000 0.00002 -0.00001 0.00002 3.14045 D78 -0.00034 0.00000 0.00003 0.00001 0.00003 -0.00031 D79 0.00186 0.00000 -0.00005 0.00010 0.00005 0.00191 D80 -3.13899 0.00000 -0.00002 0.00003 0.00002 -3.13897 D81 -3.14055 0.00000 -0.00005 0.00009 0.00003 -3.14052 D82 0.00178 0.00000 -0.00002 0.00002 0.00000 0.00178 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014909 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-5.085908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506076 0.538650 -0.239192 2 6 0 1.709521 0.460997 0.344432 3 6 0 2.143391 0.317446 1.793635 4 1 0 3.117747 0.830164 1.841416 5 6 0 2.410197 -1.167414 2.144240 6 1 0 3.090538 -1.629237 1.417445 7 1 0 2.866152 -1.270012 3.136632 8 1 0 1.480663 -1.747450 2.134781 9 14 0 1.249083 1.240149 3.231846 10 6 0 -0.122521 0.246444 4.090912 11 1 0 -0.414376 0.747235 5.022199 12 1 0 -1.026726 0.151716 3.481652 13 1 0 0.205733 -0.766737 4.350558 14 6 0 0.590026 2.922265 2.663377 15 1 0 0.188312 3.485413 3.514111 16 1 0 1.382636 3.529361 2.210507 17 1 0 -0.206173 2.817122 1.919498 18 6 0 2.612453 1.543897 4.523435 19 6 0 3.668450 2.434767 4.248353 20 6 0 4.689527 2.668734 5.169688 21 6 0 4.681314 2.011150 6.401696 22 6 0 3.647550 1.123808 6.701228 23 6 0 2.628783 0.897296 5.772392 24 1 0 1.833593 0.202639 6.031948 25 1 0 3.632654 0.607760 7.658211 26 1 0 5.475031 2.190555 7.122520 27 1 0 5.489967 3.364001 4.928474 28 1 0 3.697324 2.962536 3.296255 29 6 0 -0.862615 0.454823 0.372555 30 1 0 -1.426107 1.387214 0.227282 31 1 0 -1.447122 -0.338891 -0.112068 32 1 0 -0.836803 0.237104 1.440740 33 1 0 0.502829 0.639839 -1.325659 34 1 0 2.557479 0.503303 -0.343645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339749 0.000000 3 C 2.619565 1.519552 0.000000 4 H 3.351826 2.088144 1.102058 0.000000 5 C 3.495294 2.526258 1.548844 2.140712 0.000000 6 H 3.758141 2.725370 2.197312 2.495825 1.097440 7 H 4.498600 3.482896 2.201374 2.480247 1.096934 8 H 3.436833 2.852186 2.195310 3.067605 1.095702 9 Si 3.618324 3.025928 1.928632 2.365014 2.885729 10 C 4.385240 4.175946 3.227520 3.987518 3.493306 11 H 5.345370 5.145325 4.141318 4.753961 4.463937 12 H 4.042757 4.174308 3.595346 4.508583 3.916786 13 H 4.781218 4.451713 3.386418 4.162416 3.144526 14 C 3.756805 3.562108 3.155072 3.382585 4.506440 15 H 4.782435 4.637676 4.101023 4.293000 5.334990 16 H 3.964056 3.606099 3.327000 3.229939 4.808323 17 H 3.218491 3.420825 3.432882 3.873312 4.772047 18 C 5.303769 4.410445 3.029193 2.820986 3.612850 19 C 5.808092 4.793096 3.582526 2.944719 4.357316 20 C 7.162019 6.085855 4.838295 4.114393 5.391170 21 C 7.981370 6.922786 5.526654 4.963428 5.778163 22 C 7.640726 6.678632 5.195881 4.897416 5.248512 23 C 6.385426 5.522513 4.049980 3.961839 4.180227 24 H 6.418910 5.694732 4.251170 4.427572 4.162185 25 H 8.494071 7.563818 6.057676 5.843774 5.920264 26 H 9.034053 7.944364 6.557849 5.941171 6.741843 27 H 7.715345 6.613066 5.505296 4.645179 6.145785 28 H 5.344032 4.349978 3.416003 2.645652 4.476642 29 C 1.501525 2.572297 3.327824 4.259309 4.059780 30 H 2.161248 3.271661 4.042175 4.854106 4.991801 31 H 2.145046 3.288254 4.117556 5.101061 4.544919 32 H 2.171734 2.781328 3.002091 4.018797 3.607020 33 H 1.091174 2.068163 3.539121 4.111495 4.352519 34 H 2.054365 1.092828 2.184944 2.279305 3.000427 6 7 8 9 10 6 H 0.000000 7 H 1.770592 0.000000 8 H 1.766420 1.775171 0.000000 9 Si 3.862173 2.987455 3.191070 0.000000 10 C 4.581414 3.484603 3.220600 1.899142 0.000000 11 H 5.561140 4.287949 4.260493 2.493075 1.096934 12 H 4.938077 4.158707 3.421680 2.535033 1.094421 13 H 4.203469 2.967277 2.738049 2.523427 1.096222 14 C 5.340513 4.793737 4.783188 1.893945 3.115381 15 H 6.243282 5.470593 5.563774 2.499224 3.304579 16 H 5.491540 5.108083 5.278265 2.510271 4.071727 17 H 5.557919 5.255974 4.871045 2.515327 3.366069 18 C 4.465929 3.147328 4.221325 1.902431 3.057866 19 C 4.986396 3.950316 5.171512 2.883355 4.380069 20 C 5.925255 4.792884 6.245811 4.199136 5.494275 21 C 6.373832 4.972070 6.525167 4.735251 5.615224 22 C 5.983968 4.364321 5.813085 4.219335 4.668720 23 C 5.055903 3.420644 4.641668 2.911270 3.289477 24 H 5.121456 3.408479 4.372106 3.042802 2.756070 25 H 6.651707 4.955626 6.378586 5.066955 5.192062 26 H 7.268047 5.888046 7.506025 5.822307 6.656035 27 H 6.558736 5.618646 7.071504 5.037300 6.474619 28 H 4.998249 4.316340 5.333533 2.994103 4.753930 29 C 4.589392 4.951654 3.666933 3.640268 3.797018 30 H 5.560175 5.826547 4.681237 4.025627 4.234186 31 H 4.959311 5.479541 3.950228 4.576533 4.445473 32 H 4.348308 4.342733 3.129025 2.926616 2.744759 33 H 4.401087 5.398599 4.316243 4.657051 5.466724 34 H 2.816615 3.918196 3.516820 3.878013 5.187840 11 12 13 14 15 11 H 0.000000 12 H 1.761504 0.000000 13 H 1.768543 1.765646 0.000000 14 C 3.362086 3.310499 4.074677 0.000000 15 H 3.183580 3.548367 4.333674 1.096475 0.000000 16 H 4.344547 4.339276 4.941799 1.096306 1.768537 17 H 3.735576 3.196564 4.350145 1.094689 1.773421 18 C 3.169405 4.033249 3.340841 3.074073 3.265682 19 C 4.485094 5.276820 4.717042 3.496641 3.708683 20 C 5.455615 6.469961 5.707700 4.811630 4.865063 21 C 5.428310 6.675767 5.652844 5.616386 5.540637 22 C 4.411370 5.758427 4.576670 5.374676 5.263194 23 C 3.137854 4.377913 3.265240 4.233557 4.213559 24 H 2.523795 3.832496 2.533119 4.504452 4.452309 25 H 4.831818 6.273870 4.957177 6.289903 6.108841 26 H 6.417137 7.725647 6.647921 6.654520 6.530442 27 H 6.458910 7.408060 6.732021 5.416199 5.488415 28 H 4.979209 5.500157 5.216343 3.171349 3.554437 29 C 4.680343 3.128145 4.296287 3.666920 4.489800 30 H 4.942104 3.503839 4.929889 3.515072 4.220431 31 H 5.348545 3.651336 4.778077 4.742173 5.518073 32 H 3.642187 2.051508 3.249864 3.277312 3.987636 33 H 6.414678 5.068337 5.855439 4.596682 5.623130 34 H 6.138706 5.253860 5.401783 4.331793 5.421090 16 17 18 19 20 16 H 0.000000 17 H 1.765300 0.000000 18 C 3.286967 4.043049 0.000000 19 C 3.252061 4.536790 1.408705 0.000000 20 C 4.520283 5.878234 2.448906 1.395062 0.000000 21 C 5.545476 6.680360 2.833085 2.417070 1.396541 22 C 5.575221 6.370513 2.447587 2.781303 2.412080 23 C 4.600834 5.154367 1.406504 2.401545 2.783507 24 H 5.086634 5.282841 2.163609 3.395630 3.870591 25 H 6.578435 7.249186 3.426949 3.868639 3.399609 26 H 6.532073 7.729173 3.920174 3.403559 2.158524 27 H 4.927967 6.465216 3.428837 2.154986 1.087329 28 H 2.618763 4.141726 2.166900 1.088975 2.140219 29 C 4.227529 2.899035 5.521955 6.282717 7.664213 30 H 4.051051 2.529124 5.898427 6.574260 7.966847 31 H 5.325905 3.953180 6.443053 7.271556 8.637200 32 H 4.044429 2.698777 4.807087 5.745409 7.096352 33 H 4.650578 3.971686 6.283291 6.656766 7.989643 34 H 4.130494 4.255978 4.977382 5.104043 6.295361 21 22 23 24 25 21 C 0.000000 22 C 1.394906 0.000000 23 C 2.418589 1.397114 0.000000 24 H 3.393661 2.141711 1.087311 0.000000 25 H 2.155927 1.087357 2.155899 2.458755 0.000000 26 H 1.087089 2.157574 3.405362 4.289666 2.487279 27 H 2.157431 3.399356 3.870814 4.957916 4.300923 28 H 3.393690 3.870044 3.396800 4.309819 4.957400 29 C 8.337136 7.800078 6.445455 6.273903 8.562220 30 H 8.707081 8.229419 6.886973 6.761878 9.023154 31 H 9.247137 8.632275 7.264161 6.986077 9.331534 32 H 7.629413 6.969103 5.586533 5.311440 7.666184 33 H 8.891133 8.634490 7.414061 7.489757 9.513504 34 H 7.230761 7.155663 6.129130 6.423597 8.074442 26 27 28 29 30 26 H 0.000000 27 H 2.488180 0.000000 28 H 4.289115 2.457414 0.000000 29 C 9.420221 8.341163 5.969061 0.000000 30 H 9.788533 8.593077 6.176550 1.099081 0.000000 31 H 10.327322 9.340325 6.998672 1.098404 1.759272 32 H 8.714233 7.872090 5.606177 1.090453 1.772713 33 H 9.924679 8.450254 6.079623 2.186915 2.586695 34 H 8.191615 6.676700 4.538275 3.494615 4.120220 31 32 33 34 31 H 0.000000 32 H 1.765070 0.000000 33 H 2.496602 3.099964 0.000000 34 H 4.098750 3.843963 2.281355 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777002 0.3334240 0.3266162 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9264068627 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000045 -0.000032 0.000175 Rot= 1.000000 0.000014 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) = -796.930700410 A.U. after 7 cycles NFock= 7 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 -0.000045892 -0.002708915 -0.000264721 2 6 0.000275313 0.003946025 0.000305824 3 6 -0.001393174 0.000936130 0.000526482 4 1 0.001166030 -0.002156730 -0.000564685 5 6 0.000012600 0.000000491 0.000009562 6 1 0.000002198 -0.000000331 0.000000937 7 1 0.000003914 0.000007215 -0.000003120 8 1 0.000001857 0.000001331 -0.000004432 9 14 0.000000578 -0.000011019 -0.000013753 10 6 -0.000007332 0.000005958 0.000012809 11 1 0.000000622 -0.000007100 -0.000004616 12 1 0.000002777 -0.000013531 0.000001958 13 1 0.000005909 -0.000004728 -0.000006089 14 6 -0.000009351 0.000003798 0.000000823 15 1 -0.000004500 -0.000003371 0.000001442 16 1 -0.000002261 0.000000424 -0.000000034 17 1 0.000004620 -0.000008176 0.000002507 18 6 0.000010013 0.000005003 0.000002112 19 6 -0.000013666 -0.000000418 -0.000001122 20 6 -0.000000206 0.000003862 0.000007805 21 6 0.000001498 0.000007967 -0.000001639 22 6 -0.000006227 0.000000617 -0.000000102 23 6 -0.000002517 0.000001946 -0.000003507 24 1 0.000001206 -0.000003796 0.000002456 25 1 -0.000000267 0.000000340 0.000000059 26 1 -0.000003667 0.000004180 0.000001826 27 1 -0.000005650 0.000007011 0.000001026 28 1 -0.000000580 0.000001385 0.000001966 29 6 -0.000006177 -0.000008806 0.000006019 30 1 0.000002293 -0.000006446 -0.000006372 31 1 0.000001886 -0.000005651 -0.000002326 32 1 0.000004847 0.000001445 -0.000010589 33 1 0.000001737 0.000001439 0.000000561 34 1 0.000001568 0.000002448 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946025 RMS 0.000565147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969463 RMS 0.000238464 Search for a local minimum. Step number 6 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 5 6 DE= -4.96D-07 DEPred=-5.09D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00027 0.00096 0.00173 0.00178 0.00259 Eigenvalues --- 0.00507 0.00927 0.01289 0.01997 0.02030 Eigenvalues --- 0.02094 0.02139 0.02167 0.02268 0.02363 Eigenvalues --- 0.02378 0.02498 0.02635 0.02829 0.03025 Eigenvalues --- 0.03168 0.03460 0.03683 0.04176 0.04530 Eigenvalues --- 0.04896 0.05121 0.05310 0.05417 0.05437 Eigenvalues --- 0.06822 0.07081 0.08139 0.09275 0.11676 Eigenvalues --- 0.12383 0.12798 0.12937 0.13256 0.13735 Eigenvalues --- 0.14058 0.14366 0.14879 0.15003 0.15197 Eigenvalues --- 0.15623 0.15881 0.15896 0.15994 0.16082 Eigenvalues --- 0.16086 0.16385 0.16432 0.16635 0.17043 Eigenvalues --- 0.17465 0.18671 0.18909 0.19734 0.20017 Eigenvalues --- 0.20116 0.21966 0.21994 0.23165 0.28133 Eigenvalues --- 0.28989 0.32528 0.33587 0.33719 0.33818 Eigenvalues --- 0.33921 0.34009 0.34043 0.34072 0.34107 Eigenvalues --- 0.34289 0.34340 0.34438 0.34556 0.34651 Eigenvalues --- 0.34742 0.34952 0.35112 0.35129 0.35139 Eigenvalues --- 0.35159 0.35228 0.36489 0.41459 0.41632 Eigenvalues --- 0.43741 0.45490 0.45734 0.46670 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: 6 5 4 3 2 RFO step: Lambda=-3.29061804D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81817 0.26028 -0.05944 -0.00045 -0.01856 Iteration 1 RMS(Cart)= 0.00161295 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53176 0.00001 0.00001 0.00000 0.00001 2.53177 R2 2.83747 0.00000 -0.00003 0.00002 -0.00001 2.83746 R3 2.06202 0.00000 0.00001 0.00000 0.00000 2.06202 R4 2.87154 0.00002 -0.00002 0.00004 0.00001 2.87155 R5 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R6 2.08259 0.00000 0.00000 0.00000 -0.00001 2.08258 R7 2.92689 0.00000 0.00001 0.00003 0.00004 2.92693 R8 3.64459 -0.00001 0.00006 -0.00013 -0.00007 3.64451 R9 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R10 2.07290 0.00000 0.00001 -0.00001 -0.00001 2.07290 R11 2.07058 0.00000 -0.00001 0.00000 0.00000 2.07058 R12 3.58886 0.00001 -0.00003 0.00001 -0.00002 3.58884 R13 3.57904 0.00000 0.00001 0.00000 0.00001 3.57905 R14 3.59507 0.00000 -0.00002 0.00006 0.00003 3.59511 R15 2.07291 0.00000 0.00001 -0.00001 -0.00001 2.07290 R16 2.06816 0.00000 -0.00001 0.00001 0.00000 2.06816 R17 2.07156 0.00000 0.00001 -0.00001 0.00000 2.07156 R18 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R19 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R20 2.06866 -0.00001 0.00000 -0.00002 -0.00002 2.06864 R21 2.66207 -0.00001 0.00001 -0.00003 -0.00001 2.66205 R22 2.65791 0.00000 -0.00002 0.00002 0.00000 2.65791 R23 2.63628 0.00000 -0.00001 0.00002 0.00001 2.63630 R24 2.05786 0.00000 0.00000 0.00000 0.00000 2.05787 R25 2.63908 0.00000 0.00001 -0.00002 -0.00001 2.63907 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63599 0.00000 -0.00001 0.00002 0.00001 2.63600 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64016 0.00000 0.00000 -0.00001 -0.00001 2.64015 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05472 0.00000 0.00000 0.00000 -0.00001 2.05471 R32 2.07696 0.00000 0.00000 -0.00001 -0.00002 2.07694 R33 2.07568 0.00000 0.00001 0.00001 0.00002 2.07571 R34 2.06066 -0.00001 -0.00002 -0.00002 -0.00003 2.06062 A1 2.26280 0.00002 0.00003 0.00014 0.00017 2.26296 A2 2.02839 -0.00001 -0.00001 -0.00006 -0.00007 2.02832 A3 1.99119 -0.00001 -0.00001 -0.00008 -0.00009 1.99110 A4 2.31503 0.00005 0.00006 0.00020 0.00026 2.31529 A5 2.00475 -0.00003 -0.00001 -0.00011 -0.00012 2.00463 A6 1.96339 -0.00002 -0.00005 -0.00009 -0.00014 1.96326 A7 1.82331 0.00000 0.00006 -0.00006 -0.00001 1.82330 A8 1.93439 -0.00021 0.00013 -0.00018 -0.00005 1.93434 A9 2.13364 0.00024 -0.00008 0.00025 0.00017 2.13381 A10 1.85866 -0.00070 0.00005 -0.00014 -0.00009 1.85857 A11 1.72648 0.00065 0.00009 0.00016 0.00025 1.72673 A12 1.94952 -0.00003 -0.00020 -0.00004 -0.00023 1.94928 A13 1.93940 0.00001 0.00000 0.00003 0.00003 1.93942 A14 1.94557 -0.00001 -0.00004 0.00000 -0.00004 1.94553 A15 1.93844 -0.00001 0.00006 -0.00008 -0.00002 1.93842 A16 1.87770 0.00000 -0.00001 0.00001 0.00001 1.87770 A17 1.87280 0.00000 0.00001 -0.00001 0.00000 1.87280 A18 1.88696 0.00001 -0.00002 0.00005 0.00003 1.88699 A19 2.00632 0.00000 -0.00020 -0.00008 -0.00028 2.00604 A20 1.94169 0.00000 0.00017 0.00004 0.00020 1.94189 A21 1.82384 0.00000 0.00007 -0.00003 0.00004 1.82388 A22 1.92748 0.00000 0.00006 0.00013 0.00018 1.92766 A23 1.86922 0.00000 0.00000 -0.00004 -0.00004 1.86919 A24 1.88741 0.00000 -0.00011 -0.00002 -0.00013 1.88728 A25 1.91486 0.00000 0.00004 0.00007 0.00011 1.91497 A26 1.97161 0.00001 0.00006 0.00019 0.00025 1.97186 A27 1.95463 -0.00001 -0.00005 -0.00025 -0.00030 1.95434 A28 1.86745 0.00000 -0.00001 0.00004 0.00004 1.86749 A29 1.87605 0.00000 -0.00002 0.00005 0.00003 1.87608 A30 1.87471 0.00000 -0.00003 -0.00010 -0.00013 1.87458 A31 1.92918 0.00000 -0.00006 0.00000 -0.00006 1.92913 A32 1.94361 0.00000 -0.00004 -0.00004 -0.00008 1.94352 A33 1.95169 -0.00001 0.00011 0.00000 0.00010 1.95180 A34 1.87651 0.00000 -0.00001 0.00000 -0.00001 1.87650 A35 1.88609 0.00000 -0.00001 0.00002 0.00001 1.88610 A36 1.87374 0.00000 0.00001 0.00003 0.00004 1.87377 A37 2.10089 0.00000 -0.00006 0.00000 -0.00006 2.10083 A38 2.13861 0.00000 0.00006 0.00000 0.00006 2.13867 A39 2.04365 0.00000 0.00000 -0.00001 -0.00001 2.04364 A40 2.12441 0.00000 0.00000 0.00001 0.00001 2.12442 A41 2.09105 0.00000 -0.00001 0.00003 0.00002 2.09107 A42 2.06772 0.00000 0.00000 -0.00004 -0.00003 2.06769 A43 2.09364 0.00000 0.00000 0.00000 -0.00001 2.09363 A44 2.09386 0.00000 0.00000 -0.00001 -0.00001 2.09385 A45 2.09569 0.00000 0.00000 0.00001 0.00002 2.09571 A46 2.08670 0.00000 0.00000 -0.00001 -0.00001 2.08670 A47 2.09781 0.00000 -0.00001 0.00002 0.00002 2.09783 A48 2.09867 0.00000 0.00001 -0.00001 -0.00001 2.09866 A49 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A50 2.09560 0.00000 0.00001 -0.00001 -0.00001 2.09559 A51 2.09229 0.00000 -0.00001 0.00000 0.00000 2.09229 A52 2.12267 0.00000 0.00000 0.00000 -0.00001 2.12267 A53 2.09115 0.00000 0.00000 0.00003 0.00003 2.09118 A54 2.06936 0.00000 0.00001 -0.00003 -0.00002 2.06934 A55 1.94564 -0.00001 -0.00008 -0.00004 -0.00012 1.94552 A56 1.92373 0.00000 0.00004 -0.00001 0.00003 1.92376 A57 1.96998 0.00000 0.00000 0.00005 0.00005 1.97003 A58 1.85654 0.00000 0.00001 -0.00002 0.00000 1.85654 A59 1.88703 0.00000 0.00001 0.00001 0.00002 1.88705 A60 1.87603 0.00000 0.00003 0.00000 0.00003 1.87606 D1 -0.04579 0.00051 0.00009 0.00026 0.00036 -0.04543 D2 3.09026 -0.00051 0.00016 -0.00008 0.00008 3.09034 D3 -3.14137 0.00051 0.00001 0.00025 0.00026 -3.14111 D4 -0.00532 -0.00051 0.00008 -0.00010 -0.00001 -0.00533 D5 2.05520 0.00000 0.00096 0.00085 0.00181 2.05701 D6 -2.17047 0.00000 0.00095 0.00080 0.00175 -2.16872 D7 -0.07264 0.00000 0.00101 0.00083 0.00184 -0.07080 D8 -1.13161 0.00000 0.00104 0.00087 0.00190 -1.12970 D9 0.92591 0.00000 0.00103 0.00081 0.00184 0.92775 D10 3.02373 0.00000 0.00109 0.00085 0.00194 3.02567 D11 -2.61800 -0.00197 0.00000 0.00000 0.00000 -2.61800 D12 1.66987 -0.00105 -0.00015 0.00028 0.00013 1.67000 D13 -0.68735 -0.00102 0.00011 0.00028 0.00040 -0.68695 D14 0.52904 -0.00097 -0.00007 0.00034 0.00027 0.52931 D15 -1.46628 -0.00005 -0.00022 0.00062 0.00041 -1.46588 D16 2.45969 -0.00001 0.00004 0.00062 0.00067 2.46036 D17 0.89849 -0.00020 0.00001 -0.00015 -0.00015 0.89834 D18 2.99283 -0.00020 -0.00003 -0.00012 -0.00015 2.99268 D19 -1.18491 -0.00020 -0.00004 -0.00011 -0.00015 -1.18506 D20 -1.07452 0.00029 -0.00015 0.00009 -0.00006 -1.07458 D21 1.01982 0.00029 -0.00019 0.00012 -0.00006 1.01976 D22 3.12527 0.00029 -0.00019 0.00013 -0.00006 3.12521 D23 -2.94149 -0.00010 -0.00019 -0.00001 -0.00020 -2.94169 D24 -0.84715 -0.00009 -0.00023 0.00003 -0.00020 -0.84735 D25 1.25830 -0.00009 -0.00024 0.00003 -0.00020 1.25810 D26 1.63540 -0.00023 0.00043 -0.00003 0.00041 1.63581 D27 -0.57164 -0.00023 0.00037 -0.00016 0.00021 -0.57143 D28 -2.60430 -0.00023 0.00038 -0.00014 0.00024 -2.60405 D29 -2.66760 0.00036 0.00053 0.00013 0.00066 -2.66694 D30 1.40855 0.00036 0.00047 -0.00001 0.00046 1.40901 D31 -0.62411 0.00036 0.00048 0.00001 0.00049 -0.62362 D32 -0.71590 -0.00012 0.00057 0.00003 0.00060 -0.71530 D33 -2.92294 -0.00012 0.00051 -0.00011 0.00040 -2.92254 D34 1.32758 -0.00012 0.00052 -0.00008 0.00044 1.32802 D35 2.91972 0.00000 0.00108 0.00189 0.00297 2.92268 D36 -1.28163 0.00000 0.00113 0.00212 0.00325 -1.27838 D37 0.83796 0.00000 0.00110 0.00194 0.00305 0.84101 D38 -1.14917 0.00000 0.00120 0.00198 0.00318 -1.14599 D39 0.93268 0.00000 0.00125 0.00221 0.00346 0.93614 D40 3.05227 0.00000 0.00122 0.00204 0.00326 3.05553 D41 0.90216 0.00000 0.00109 0.00200 0.00310 0.90526 D42 2.98401 0.00001 0.00115 0.00223 0.00338 2.98739 D43 -1.17959 0.00000 0.00112 0.00206 0.00318 -1.17641 D44 -3.02692 0.00000 0.00061 -0.00048 0.00013 -3.02679 D45 -0.94221 0.00000 0.00053 -0.00050 0.00003 -0.94218 D46 1.15412 0.00000 0.00058 -0.00050 0.00009 1.15421 D47 1.00652 0.00000 0.00069 -0.00050 0.00019 1.00671 D48 3.09122 0.00000 0.00061 -0.00052 0.00009 3.09132 D49 -1.09563 0.00000 0.00067 -0.00052 0.00015 -1.09547 D50 -1.03358 0.00000 0.00072 -0.00051 0.00021 -1.03337 D51 1.05113 0.00000 0.00064 -0.00053 0.00011 1.05124 D52 -3.13572 0.00000 0.00070 -0.00053 0.00017 -3.13555 D53 1.18121 0.00000 -0.00077 -0.00077 -0.00154 1.17967 D54 -1.95009 0.00000 -0.00091 -0.00083 -0.00173 -1.95183 D55 -2.96612 0.00000 -0.00096 -0.00090 -0.00186 -2.96798 D56 0.18576 0.00000 -0.00109 -0.00096 -0.00205 0.18370 D57 -0.88873 0.00000 -0.00095 -0.00078 -0.00173 -0.89046 D58 2.26316 0.00000 -0.00109 -0.00084 -0.00193 2.26123 D59 -3.13072 0.00000 -0.00013 -0.00006 -0.00018 -3.13090 D60 0.01424 0.00000 -0.00009 -0.00016 -0.00025 0.01400 D61 0.00113 0.00000 0.00001 0.00000 0.00000 0.00113 D62 -3.13709 0.00000 0.00004 -0.00010 -0.00006 -3.13716 D63 3.12931 0.00000 0.00015 0.00004 0.00019 3.12950 D64 -0.01300 0.00000 0.00013 0.00009 0.00022 -0.01278 D65 -0.00231 0.00000 0.00002 -0.00002 0.00000 -0.00231 D66 3.13857 0.00000 0.00000 0.00003 0.00003 3.13860 D67 0.00045 0.00000 -0.00002 0.00002 0.00000 0.00045 D68 -3.13943 0.00000 0.00000 -0.00003 -0.00003 -3.13946 D69 3.13872 0.00000 -0.00005 0.00012 0.00006 3.13878 D70 -0.00117 0.00000 -0.00003 0.00007 0.00003 -0.00113 D71 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D72 3.14158 0.00000 0.00002 -0.00004 -0.00002 3.14156 D73 3.13897 0.00000 -0.00002 0.00004 0.00002 3.13900 D74 -0.00172 0.00000 0.00000 0.00001 0.00001 -0.00171 D75 -0.00024 0.00000 0.00002 -0.00002 0.00001 -0.00023 D76 -3.14100 0.00000 0.00002 -0.00003 -0.00002 -3.14102 D77 3.14045 0.00000 0.00001 0.00002 0.00002 3.14047 D78 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D79 0.00191 0.00000 -0.00003 0.00003 -0.00001 0.00190 D80 -3.13897 0.00000 -0.00002 -0.00002 -0.00004 -3.13901 D81 -3.14052 0.00000 -0.00003 0.00005 0.00002 -3.14050 D82 0.00178 0.00000 -0.00001 0.00000 -0.00001 0.00177 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009092 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-5.603800D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506226 0.539318 -0.239548 2 6 0 1.709498 0.461312 0.344396 3 6 0 2.143322 0.317546 1.793599 4 1 0 3.117794 0.830032 1.841420 5 6 0 2.409945 -1.167426 2.143965 6 1 0 3.090123 -1.629276 1.417034 7 1 0 2.866007 -1.270195 3.136287 8 1 0 1.480309 -1.747298 2.134536 9 14 0 1.249034 1.239695 3.232126 10 6 0 -0.121805 0.244910 4.091141 11 1 0 -0.415997 0.746767 5.021113 12 1 0 -1.025000 0.146904 3.480903 13 1 0 0.208383 -0.767057 4.353060 14 6 0 0.589258 2.921806 2.664462 15 1 0 0.187721 3.484511 3.515574 16 1 0 1.381596 3.529261 2.211592 17 1 0 -0.207169 2.816785 1.920827 18 6 0 2.612531 1.543665 4.523556 19 6 0 3.669156 2.433527 4.247662 20 6 0 4.690257 2.667841 5.168892 21 6 0 4.681424 2.011622 6.401617 22 6 0 3.647017 1.125296 6.701963 23 6 0 2.628242 0.898430 5.773229 24 1 0 1.832584 0.204560 6.033441 25 1 0 3.631646 0.610299 7.659505 26 1 0 5.475154 2.191269 7.122367 27 1 0 5.491198 3.362296 4.927004 28 1 0 3.698581 2.960198 3.294970 29 6 0 -0.862748 0.456240 0.371654 30 1 0 -1.426340 1.388226 0.224259 31 1 0 -1.446822 -0.338531 -0.111786 32 1 0 -0.837471 0.240593 1.440255 33 1 0 0.503369 0.640330 -1.326033 34 1 0 2.557562 0.503188 -0.343581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339753 0.000000 3 C 2.619723 1.519559 0.000000 4 H 3.351899 2.088141 1.102054 0.000000 5 C 3.495463 2.526236 1.548866 2.140660 0.000000 6 H 3.758136 2.725296 2.197350 2.495809 1.097440 7 H 4.498796 3.482856 2.201365 2.480128 1.096930 8 H 3.437110 2.852207 2.195314 3.067556 1.095702 9 Si 3.618675 3.026036 1.928594 2.365196 2.885489 10 C 4.385883 4.175955 3.227194 3.987307 3.492270 11 H 5.344912 5.144988 4.141400 4.754478 4.464086 12 H 4.042325 4.173009 3.593658 4.507472 3.913274 13 H 4.784075 4.453271 3.386915 4.162174 3.144403 14 C 3.757182 3.562538 3.155264 3.383254 4.506400 15 H 4.782943 4.638093 4.101127 4.293527 5.334802 16 H 3.964103 3.606418 3.327170 3.230673 4.808425 17 H 3.219163 3.421549 3.433248 3.874128 4.772108 18 C 5.303997 4.410480 3.029223 2.821066 3.612964 19 C 5.807513 4.792221 3.581616 2.943671 4.356377 20 C 7.161560 6.085184 4.837703 4.113667 5.390666 21 C 7.981542 6.922841 5.526815 4.963516 5.778716 22 C 7.641499 6.679335 5.196691 4.898177 5.249977 23 C 6.386345 5.523350 4.050930 3.962759 4.181742 24 H 6.420411 5.696166 4.252715 4.428998 4.164578 25 H 8.495194 7.564898 6.058851 5.844865 5.922334 26 H 9.034211 7.944420 6.558027 5.941256 6.742464 27 H 7.714429 6.611903 5.504272 4.643947 6.144739 28 H 5.342714 4.348191 3.414169 2.643431 4.474670 29 C 1.501520 2.572396 3.328306 4.259653 4.060530 30 H 2.161151 3.272167 4.043720 4.855506 4.993367 31 H 2.145073 3.287888 4.117045 5.100614 4.544242 32 H 2.171750 2.781487 3.002649 4.019015 3.608800 33 H 1.091175 2.068122 3.539172 4.111443 4.352460 34 H 2.054289 1.092830 2.184855 2.279236 3.000105 6 7 8 9 10 6 H 0.000000 7 H 1.770592 0.000000 8 H 1.766419 1.775187 0.000000 9 Si 3.862015 2.987195 3.190662 0.000000 10 C 4.580382 3.483433 3.219312 1.899133 0.000000 11 H 5.561280 4.288619 4.260125 2.493147 1.096931 12 H 4.934430 4.155341 3.417203 2.535214 1.094421 13 H 4.203343 2.965914 2.738707 2.523192 1.096221 14 C 5.340669 4.793650 4.782816 1.893949 3.115574 15 H 6.243286 5.470311 5.563261 2.499184 3.304860 16 H 5.491893 5.108162 5.278045 2.510214 4.071840 17 H 5.558183 5.255964 4.870740 2.515401 3.366317 18 C 4.466108 3.147471 4.221348 1.902449 3.057833 19 C 4.985389 3.949400 5.170653 2.883321 4.380175 20 C 5.924701 4.792442 6.245361 4.199128 5.494368 21 C 6.374515 4.972770 6.525687 4.735276 5.615210 22 C 5.985672 4.366051 5.814448 4.219381 4.668564 23 C 5.057575 3.422416 4.643028 2.911337 3.289266 24 H 5.124019 3.411211 4.374392 3.042926 2.755684 25 H 6.654125 4.958020 6.380580 5.067017 5.191833 26 H 7.268821 5.888821 7.506634 5.822332 6.656019 27 H 6.557503 5.617675 7.070577 5.037262 6.474764 28 H 4.996011 4.314462 5.331777 2.994054 4.754159 29 C 4.589922 4.952513 3.667867 3.640841 3.798452 30 H 5.561157 5.828494 4.682870 4.028269 4.238132 31 H 4.958546 5.478911 3.949517 4.576045 4.445298 32 H 4.350051 4.344508 3.131428 2.926176 2.745796 33 H 4.400775 5.398561 4.316331 4.657475 5.467448 34 H 2.816165 3.917845 3.516564 3.878192 5.187724 11 12 13 14 15 11 H 0.000000 12 H 1.761524 0.000000 13 H 1.768560 1.765564 0.000000 14 C 3.360824 3.312474 4.074817 0.000000 15 H 3.182195 3.551269 4.333317 1.096476 0.000000 16 H 4.343619 4.340874 4.941726 1.096308 1.768533 17 H 3.733679 3.198584 4.351133 1.094677 1.773419 18 C 3.170897 4.033571 3.338926 3.073944 3.265365 19 C 4.486854 5.277467 4.715060 3.497243 3.709570 20 C 5.457673 6.470594 5.705374 4.811950 4.865515 21 C 5.430409 6.676152 5.650286 5.616100 5.540036 22 C 4.413232 5.758491 4.574117 5.373895 5.261719 23 C 3.139438 4.377868 3.262889 4.232723 4.212002 24 H 2.524859 3.832044 2.530958 4.503255 4.450091 25 H 4.833544 6.273739 4.954636 6.288851 6.106871 26 H 6.419307 7.726039 6.645271 6.654215 6.529806 27 H 6.461022 7.408832 6.729718 5.416839 5.489439 28 H 4.980823 5.501036 5.214735 3.172838 3.556642 29 C 4.679899 3.128808 4.300624 3.666648 4.489782 30 H 4.943892 3.508230 4.936047 3.516972 4.222838 31 H 5.346693 3.649794 4.781024 4.741621 5.517710 32 H 3.640933 2.051387 3.254781 3.274620 3.985093 33 H 6.414268 5.068137 5.858315 4.597452 5.624070 34 H 6.138511 5.252462 5.402832 4.332696 5.421947 16 17 18 19 20 16 H 0.000000 17 H 1.765316 0.000000 18 C 3.286787 4.042986 0.000000 19 C 3.252560 4.537283 1.408698 0.000000 20 C 4.520499 5.878511 2.448913 1.395068 0.000000 21 C 5.545124 6.680127 2.833093 2.417066 1.396535 22 C 5.574460 6.369861 2.447581 2.781286 2.412074 23 C 4.600072 5.153702 1.406506 2.401537 2.783513 24 H 5.085623 5.281847 2.163625 3.395630 3.870594 25 H 6.577448 7.248276 3.426944 3.868623 3.399601 26 H 6.531704 7.728912 3.920181 3.403564 2.158529 27 H 4.928506 6.465761 3.428836 2.154984 1.087329 28 H 2.620298 4.142911 2.166909 1.088977 2.140205 29 C 4.226808 2.898602 5.522530 6.282616 7.664237 30 H 4.051916 2.530909 5.900897 6.576055 7.968662 31 H 5.325209 3.952755 6.442624 7.270648 8.636410 32 H 4.041602 2.695365 4.807000 5.744578 7.095776 33 H 4.651021 3.972899 6.283492 6.656113 7.989048 34 H 4.131455 4.257230 4.977412 5.103074 6.294559 21 22 23 24 25 21 C 0.000000 22 C 1.394912 0.000000 23 C 2.418599 1.397110 0.000000 24 H 3.393658 2.141692 1.087308 0.000000 25 H 2.155927 1.087357 2.155893 2.458726 0.000000 26 H 1.087088 2.157573 3.405365 4.289649 2.487268 27 H 2.157437 3.399360 3.870820 4.957919 4.300928 28 H 3.393675 3.870029 3.396804 4.309839 4.957386 29 C 8.337716 7.801181 6.446670 6.275666 8.563649 30 H 8.709371 8.232176 6.889891 6.765223 9.026144 31 H 9.246785 8.632332 7.264270 6.986649 9.331885 32 H 7.629538 6.969856 5.587359 5.312988 7.667383 33 H 8.891184 8.635186 7.414933 7.491233 9.514564 34 H 7.230758 7.156369 6.129974 6.425043 8.075551 26 27 28 29 30 26 H 0.000000 27 H 2.488208 0.000000 28 H 4.289107 2.457376 0.000000 29 C 9.420799 8.340804 5.968358 0.000000 30 H 9.790781 8.594481 6.177797 1.099071 0.000000 31 H 10.326984 9.339253 6.997340 1.098416 1.759271 32 H 8.714399 7.871118 5.604639 1.090435 1.772702 33 H 9.924693 8.449143 6.078226 2.186850 2.585833 34 H 8.191602 6.675312 4.536284 3.494608 4.120340 31 32 33 34 31 H 0.000000 32 H 1.765085 0.000000 33 H 2.497161 3.099999 0.000000 34 H 4.098452 3.844121 2.281168 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777023 0.3334220 0.3265701 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9123621434 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000077 0.000158 0.000044 Rot= 1.000000 -0.000013 -0.000007 -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) = -796.930700454 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 -0.000051462 -0.002699584 -0.000256425 2 6 0.000288578 0.003930771 0.000298228 3 6 -0.001394734 0.000927905 0.000520815 4 1 0.001158863 -0.002146264 -0.000562174 5 6 0.000007254 0.000001169 0.000001056 6 1 0.000003633 0.000002094 0.000000282 7 1 0.000004010 0.000003991 -0.000001681 8 1 0.000003630 0.000001291 -0.000002488 9 14 0.000001167 -0.000008548 -0.000005598 10 6 -0.000004683 0.000002212 0.000007705 11 1 0.000001369 -0.000006461 -0.000001551 12 1 0.000003187 -0.000007863 -0.000003677 13 1 0.000004043 -0.000004186 -0.000004170 14 6 -0.000006833 -0.000000078 0.000002395 15 1 -0.000004572 -0.000003480 0.000000538 16 1 -0.000003723 -0.000000294 0.000000149 17 1 -0.000001562 -0.000005295 -0.000002365 18 6 0.000002995 0.000001061 0.000003259 19 6 -0.000003636 0.000003537 0.000001040 20 6 -0.000003442 0.000004176 0.000001363 21 6 -0.000002728 0.000003100 0.000002090 22 6 -0.000000074 0.000003673 0.000002195 23 6 -0.000002615 0.000001590 -0.000005309 24 1 0.000000476 -0.000002143 0.000001738 25 1 -0.000000592 0.000000782 -0.000000195 26 1 -0.000003211 0.000005216 0.000001190 27 1 -0.000005283 0.000006723 0.000002268 28 1 -0.000003829 0.000003018 0.000001252 29 6 0.000001822 -0.000008237 0.000000851 30 1 0.000000286 -0.000003427 -0.000001110 31 1 0.000003507 -0.000003690 -0.000001980 32 1 0.000002211 -0.000004440 0.000000288 33 1 0.000002415 -0.000000356 -0.000000170 34 1 0.000003535 0.000002036 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930771 RMS 0.000562935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959316 RMS 0.000237161 Search for a local minimum. Step number 7 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 5 6 7 DE= -4.41D-08 DEPred=-5.60D-08 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00033 0.00096 0.00175 0.00187 0.00259 Eigenvalues --- 0.00518 0.00957 0.01288 0.01996 0.02032 Eigenvalues --- 0.02091 0.02139 0.02168 0.02269 0.02361 Eigenvalues --- 0.02378 0.02496 0.02637 0.02830 0.02938 Eigenvalues --- 0.03239 0.03481 0.03685 0.04167 0.04524 Eigenvalues --- 0.04878 0.05122 0.05320 0.05414 0.05432 Eigenvalues --- 0.06820 0.07077 0.08166 0.09305 0.11701 Eigenvalues --- 0.12348 0.12819 0.12944 0.13263 0.13740 Eigenvalues --- 0.14054 0.14353 0.14867 0.14973 0.15208 Eigenvalues --- 0.15583 0.15873 0.15897 0.15994 0.16081 Eigenvalues --- 0.16086 0.16380 0.16412 0.16631 0.17041 Eigenvalues --- 0.17339 0.18601 0.18752 0.19728 0.20021 Eigenvalues --- 0.20116 0.21968 0.21994 0.23165 0.28150 Eigenvalues --- 0.28961 0.32530 0.33507 0.33719 0.33822 Eigenvalues --- 0.33906 0.33994 0.34042 0.34073 0.34105 Eigenvalues --- 0.34296 0.34341 0.34414 0.34549 0.34634 Eigenvalues --- 0.34758 0.34969 0.35111 0.35129 0.35139 Eigenvalues --- 0.35159 0.35225 0.36524 0.41456 0.41630 Eigenvalues --- 0.43058 0.45489 0.45730 0.46654 0.60069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.13786951D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91758 0.07062 0.02129 -0.01386 0.00436 Iteration 1 RMS(Cart)= 0.00023446 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 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 2.53177 0.00000 0.00000 0.00000 0.00000 2.53176 R2 2.83746 0.00000 0.00000 0.00001 0.00001 2.83747 R3 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R4 2.87155 0.00001 0.00000 0.00002 0.00002 2.87157 R5 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R6 2.08258 0.00000 0.00000 0.00000 0.00000 2.08258 R7 2.92693 0.00000 0.00000 -0.00001 -0.00001 2.92692 R8 3.64451 -0.00001 0.00001 -0.00003 -0.00002 3.64450 R9 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R10 2.07290 0.00000 0.00000 -0.00001 0.00000 2.07289 R11 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R12 3.58884 0.00000 0.00000 0.00001 0.00001 3.58885 R13 3.57905 0.00000 0.00000 0.00000 0.00000 3.57904 R14 3.59511 0.00000 0.00000 0.00001 0.00001 3.59512 R15 2.07290 0.00000 0.00000 -0.00001 -0.00001 2.07289 R16 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R17 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 R18 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R19 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R20 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R25 2.63907 0.00000 0.00000 0.00000 0.00000 2.63907 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64015 0.00000 0.00000 0.00000 0.00000 2.64016 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R32 2.07694 0.00000 0.00000 0.00000 0.00000 2.07695 R33 2.07571 0.00000 0.00000 0.00000 0.00000 2.07570 R34 2.06062 0.00000 0.00000 0.00000 0.00001 2.06063 A1 2.26296 0.00000 -0.00001 -0.00002 -0.00003 2.26294 A2 2.02832 0.00000 0.00000 0.00000 0.00001 2.02833 A3 1.99110 0.00000 0.00000 0.00001 0.00002 1.99112 A4 2.31529 0.00000 -0.00002 0.00002 0.00000 2.31529 A5 2.00463 0.00000 0.00001 0.00000 0.00001 2.00463 A6 1.96326 0.00000 0.00001 -0.00001 0.00000 1.96325 A7 1.82330 0.00000 0.00000 -0.00002 -0.00001 1.82329 A8 1.93434 -0.00021 0.00002 0.00002 0.00005 1.93439 A9 2.13381 0.00022 -0.00003 -0.00003 -0.00006 2.13375 A10 1.85857 -0.00070 0.00003 0.00002 0.00005 1.85862 A11 1.72673 0.00065 -0.00003 0.00002 -0.00001 1.72672 A12 1.94928 -0.00001 0.00001 -0.00002 -0.00001 1.94928 A13 1.93942 0.00000 0.00000 0.00003 0.00003 1.93945 A14 1.94553 0.00000 0.00000 -0.00002 -0.00001 1.94552 A15 1.93842 0.00000 0.00000 -0.00002 -0.00002 1.93839 A16 1.87770 0.00000 0.00000 0.00001 0.00001 1.87771 A17 1.87280 0.00000 0.00000 -0.00001 -0.00001 1.87279 A18 1.88699 0.00000 0.00000 0.00001 0.00001 1.88700 A19 2.00604 0.00000 0.00001 0.00001 0.00002 2.00606 A20 1.94189 0.00000 -0.00002 -0.00005 -0.00006 1.94183 A21 1.82388 0.00000 0.00000 0.00000 0.00000 1.82388 A22 1.92766 0.00000 -0.00001 0.00001 0.00000 1.92767 A23 1.86919 0.00000 0.00000 0.00000 0.00000 1.86919 A24 1.88728 0.00000 0.00001 0.00004 0.00005 1.88733 A25 1.91497 0.00000 0.00000 0.00003 0.00003 1.91500 A26 1.97186 0.00000 -0.00003 -0.00001 -0.00003 1.97183 A27 1.95434 0.00000 0.00002 -0.00004 -0.00002 1.95432 A28 1.86749 0.00000 0.00000 0.00002 0.00002 1.86751 A29 1.87608 0.00000 0.00000 0.00002 0.00001 1.87610 A30 1.87458 0.00000 0.00001 -0.00002 -0.00001 1.87457 A31 1.92913 0.00000 0.00000 0.00004 0.00004 1.92917 A32 1.94352 0.00000 0.00001 -0.00001 0.00000 1.94352 A33 1.95180 0.00000 -0.00001 -0.00005 -0.00006 1.95174 A34 1.87650 0.00000 0.00000 0.00001 0.00001 1.87650 A35 1.88610 0.00000 0.00000 0.00003 0.00003 1.88613 A36 1.87377 0.00000 0.00000 -0.00001 -0.00001 1.87377 A37 2.10083 0.00000 0.00001 0.00001 0.00001 2.10085 A38 2.13867 0.00000 -0.00001 -0.00001 -0.00001 2.13866 A39 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A40 2.12442 0.00000 0.00000 0.00000 0.00000 2.12442 A41 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A42 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09385 0.00000 0.00000 0.00000 0.00000 2.09384 A45 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A46 2.08670 0.00000 0.00000 0.00000 0.00000 2.08669 A47 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A48 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A49 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09229 0.00000 0.00000 0.00000 -0.00001 2.09228 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09118 0.00000 0.00000 0.00002 0.00001 2.09119 A54 2.06934 0.00000 0.00000 -0.00001 -0.00001 2.06932 A55 1.94552 0.00000 0.00001 0.00000 0.00001 1.94553 A56 1.92376 0.00000 -0.00001 0.00000 -0.00001 1.92375 A57 1.97003 0.00000 0.00000 -0.00001 0.00000 1.97002 A58 1.85654 0.00000 0.00000 0.00000 0.00000 1.85653 A59 1.88705 0.00000 0.00000 0.00000 0.00000 1.88705 A60 1.87606 0.00000 0.00000 0.00001 0.00001 1.87607 D1 -0.04543 0.00051 -0.00007 -0.00006 -0.00013 -0.04556 D2 3.09034 -0.00051 0.00000 -0.00004 -0.00005 3.09029 D3 -3.14111 0.00051 -0.00004 -0.00003 -0.00007 -3.14118 D4 -0.00533 -0.00051 0.00002 -0.00002 0.00001 -0.00533 D5 2.05701 0.00000 -0.00017 -0.00008 -0.00025 2.05676 D6 -2.16872 0.00000 -0.00017 -0.00008 -0.00025 -2.16897 D7 -0.07080 0.00000 -0.00018 -0.00007 -0.00025 -0.07105 D8 -1.12970 0.00000 -0.00020 -0.00010 -0.00030 -1.13001 D9 0.92775 0.00000 -0.00020 -0.00011 -0.00031 0.92744 D10 3.02567 0.00000 -0.00021 -0.00010 -0.00031 3.02536 D11 -2.61800 -0.00196 0.00000 0.00000 0.00000 -2.61800 D12 1.67000 -0.00105 -0.00005 -0.00003 -0.00007 1.66992 D13 -0.68695 -0.00101 -0.00006 0.00000 -0.00006 -0.68701 D14 0.52931 -0.00096 -0.00006 -0.00002 -0.00008 0.52924 D15 -1.46588 -0.00005 -0.00011 -0.00004 -0.00015 -1.46603 D16 2.46036 -0.00002 -0.00012 -0.00001 -0.00013 2.46022 D17 0.89834 -0.00019 0.00003 -0.00006 -0.00004 0.89830 D18 2.99268 -0.00019 0.00003 -0.00004 -0.00001 2.99266 D19 -1.18506 -0.00019 0.00003 -0.00006 -0.00003 -1.18509 D20 -1.07458 0.00029 0.00000 -0.00007 -0.00007 -1.07465 D21 1.01976 0.00029 0.00000 -0.00005 -0.00005 1.01971 D22 3.12521 0.00029 0.00000 -0.00006 -0.00006 3.12514 D23 -2.94169 -0.00010 0.00001 -0.00009 -0.00008 -2.94177 D24 -0.84735 -0.00010 0.00002 -0.00007 -0.00006 -0.84741 D25 1.25810 -0.00010 0.00002 -0.00009 -0.00007 1.25802 D26 1.63581 -0.00023 -0.00008 0.00002 -0.00006 1.63575 D27 -0.57143 -0.00023 -0.00007 0.00004 -0.00003 -0.57145 D28 -2.60405 -0.00023 -0.00007 0.00002 -0.00005 -2.60410 D29 -2.66694 0.00035 -0.00011 0.00001 -0.00011 -2.66705 D30 1.40901 0.00035 -0.00010 0.00002 -0.00008 1.40893 D31 -0.62362 0.00035 -0.00011 0.00001 -0.00010 -0.62372 D32 -0.71530 -0.00012 -0.00009 0.00003 -0.00006 -0.71536 D33 -2.92254 -0.00012 -0.00008 0.00005 -0.00003 -2.92257 D34 1.32802 -0.00012 -0.00008 0.00003 -0.00005 1.32797 D35 2.92268 0.00000 -0.00030 -0.00006 -0.00036 2.92233 D36 -1.27838 0.00000 -0.00032 -0.00001 -0.00033 -1.27871 D37 0.84101 0.00000 -0.00031 -0.00007 -0.00038 0.84063 D38 -1.14599 0.00000 -0.00032 -0.00011 -0.00042 -1.14641 D39 0.93614 0.00000 -0.00034 -0.00006 -0.00039 0.93574 D40 3.05553 0.00000 -0.00033 -0.00012 -0.00045 3.05508 D41 0.90526 0.00000 -0.00031 -0.00006 -0.00036 0.90490 D42 2.98739 0.00000 -0.00033 -0.00001 -0.00033 2.98705 D43 -1.17641 0.00000 -0.00032 -0.00007 -0.00039 -1.17680 D44 -3.02679 0.00000 -0.00004 -0.00045 -0.00049 -3.02728 D45 -0.94218 0.00000 -0.00003 -0.00043 -0.00046 -0.94264 D46 1.15421 0.00000 -0.00003 -0.00048 -0.00051 1.15370 D47 1.00671 0.00000 -0.00004 -0.00044 -0.00047 1.00624 D48 3.09132 0.00000 -0.00003 -0.00041 -0.00044 3.09088 D49 -1.09547 0.00000 -0.00003 -0.00046 -0.00049 -1.09597 D50 -1.03337 0.00000 -0.00004 -0.00046 -0.00050 -1.03387 D51 1.05124 0.00000 -0.00003 -0.00044 -0.00047 1.05077 D52 -3.13555 0.00000 -0.00004 -0.00049 -0.00052 -3.13607 D53 1.17967 0.00000 0.00013 -0.00006 0.00007 1.17974 D54 -1.95183 0.00000 0.00014 -0.00004 0.00010 -1.95172 D55 -2.96798 0.00000 0.00014 -0.00005 0.00009 -2.96789 D56 0.18370 0.00000 0.00016 -0.00003 0.00013 0.18383 D57 -0.89046 0.00000 0.00014 -0.00002 0.00013 -0.89033 D58 2.26123 0.00000 0.00016 0.00000 0.00016 2.26138 D59 -3.13090 0.00000 0.00002 0.00001 0.00003 -3.13087 D60 0.01400 0.00000 0.00002 0.00000 0.00002 0.01402 D61 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D62 -3.13716 0.00000 0.00001 -0.00002 -0.00001 -3.13716 D63 3.12950 0.00000 -0.00002 -0.00002 -0.00004 3.12947 D64 -0.01278 0.00000 -0.00002 -0.00001 -0.00003 -0.01281 D65 -0.00231 0.00000 0.00000 -0.00001 -0.00001 -0.00231 D66 3.13860 0.00000 -0.00001 0.00000 0.00000 3.13859 D67 0.00045 0.00000 0.00000 0.00001 0.00001 0.00046 D68 -3.13946 0.00000 0.00000 0.00001 0.00001 -3.13945 D69 3.13878 0.00000 -0.00001 0.00002 0.00002 3.13880 D70 -0.00113 0.00000 0.00000 0.00002 0.00002 -0.00111 D71 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D72 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D73 3.13900 0.00000 -0.00001 -0.00001 -0.00001 3.13898 D74 -0.00171 0.00000 0.00000 -0.00001 -0.00001 -0.00172 D75 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D76 -3.14102 0.00000 0.00001 -0.00001 -0.00001 -3.14102 D77 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D78 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00032 D79 0.00190 0.00000 0.00000 0.00001 0.00000 0.00190 D80 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D81 -3.14050 0.00000 0.00000 0.00002 0.00001 -3.14048 D82 0.00177 0.00000 0.00000 0.00001 0.00001 0.00179 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-3.633527D-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) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5196 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0928 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1021 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5489 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9286 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8991 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8939 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9024 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -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) 1.0963 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0947 -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) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3949 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.6583 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.2142 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.0819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.6562 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.8567 -DE/DX = 0.0 ! ! A6 A(3,2,34) 112.4864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.4674 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.8295 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 122.2584 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.4881 -DE/DX = -0.0007 ! ! A11 A(4,3,9) 98.9342 -DE/DX = 0.0006 ! ! A12 A(5,3,9) 111.6857 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.1207 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4709 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.063 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5843 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3033 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1166 -DE/DX = 0.0 ! ! A19 A(3,9,10) 114.9378 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.2622 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.5008 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.4469 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.0966 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.1331 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.7195 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.9793 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.9752 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.9992 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.4916 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4056 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5308 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.3557 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8297 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5153 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0657 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3592 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3688 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.5367 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0921 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7204 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8094 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4699 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9563 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9686 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0751 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5589 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1967 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2444 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0523 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0683 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8794 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.62 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8157 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5643 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4701 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2234 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8744 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3716 -DE/DX = 0.0 ! ! A59 A(30,29,32) 108.12 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.4904 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -2.6032 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 177.0633 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) -179.9721 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -0.3057 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 117.8582 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -124.2584 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -4.0565 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -64.7273 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 53.1561 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 173.3581 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -150.0001 -DE/DX = -0.002 ! ! D12 D(1,2,3,5) 95.6839 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) -39.3594 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) 30.3275 -DE/DX = -0.001 ! ! D15 D(34,2,3,5) -83.9885 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 140.9681 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 51.4711 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 171.4678 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -67.8988 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -61.5689 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 58.4279 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 179.0612 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -168.5465 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.5498 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 72.0836 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 93.7249 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -32.7404 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -149.2012 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -152.8044 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 80.7303 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -35.7305 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -40.9839 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) -167.4492 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 76.09 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 167.4574 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -73.2457 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 48.1863 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -65.6602 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 53.6367 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 175.0687 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 51.8677 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 171.1646 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -67.4033 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -173.4222 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.9831 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.1314 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.6803 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1193 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.7661 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.2075 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.2315 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.6539 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.5903 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.8314 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.0529 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.5254 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.0196 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.5588 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3876 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8019 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0648 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7458 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3074 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7321 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1321 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8284 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.0259 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.878 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8389 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.065 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0525 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) 179.9982 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8512 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.098 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) -0.0134 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.967 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9358 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0178 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.109 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.852 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) -179.9374 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01267646 RMS(Int)= 0.00514711 Iteration 2 RMS(Cart)= 0.00011102 RMS(Int)= 0.00514693 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00514693 Iteration 1 RMS(Cart)= 0.00776180 RMS(Int)= 0.00315116 Iteration 2 RMS(Cart)= 0.00475286 RMS(Int)= 0.00350533 Iteration 3 RMS(Cart)= 0.00291035 RMS(Int)= 0.00400720 Iteration 4 RMS(Cart)= 0.00178212 RMS(Int)= 0.00438616 Iteration 5 RMS(Cart)= 0.00109126 RMS(Int)= 0.00463821 Iteration 6 RMS(Cart)= 0.00066822 RMS(Int)= 0.00479879 Iteration 7 RMS(Cart)= 0.00040917 RMS(Int)= 0.00489921 Iteration 8 RMS(Cart)= 0.00025055 RMS(Int)= 0.00496143 Iteration 9 RMS(Cart)= 0.00015342 RMS(Int)= 0.00499980 Iteration 10 RMS(Cart)= 0.00009394 RMS(Int)= 0.00502339 Iteration 11 RMS(Cart)= 0.00005753 RMS(Int)= 0.00503787 Iteration 12 RMS(Cart)= 0.00003522 RMS(Int)= 0.00504675 Iteration 13 RMS(Cart)= 0.00002157 RMS(Int)= 0.00505219 Iteration 14 RMS(Cart)= 0.00001321 RMS(Int)= 0.00505552 Iteration 15 RMS(Cart)= 0.00000809 RMS(Int)= 0.00505757 Iteration 16 RMS(Cart)= 0.00000495 RMS(Int)= 0.00505882 Iteration 17 RMS(Cart)= 0.00000303 RMS(Int)= 0.00505958 Iteration 18 RMS(Cart)= 0.00000186 RMS(Int)= 0.00506005 Iteration 19 RMS(Cart)= 0.00000114 RMS(Int)= 0.00506034 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.00506051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512481 0.564911 -0.229067 2 6 0 1.714889 0.437725 0.348163 3 6 0 2.151043 0.287507 1.796023 4 1 0 3.105335 0.835820 1.854008 5 6 0 2.420422 -1.195246 2.153586 6 1 0 3.107805 -1.657126 1.433480 7 1 0 2.869262 -1.292886 3.149713 8 1 0 1.492998 -1.778551 2.139093 9 14 0 1.249276 1.214324 3.226854 10 6 0 -0.116139 0.217062 4.091633 11 1 0 -0.414322 0.723563 5.017807 12 1 0 -1.018122 0.109149 3.481265 13 1 0 0.220112 -0.790975 4.360906 14 6 0 0.579378 2.887972 2.646156 15 1 0 0.172825 3.454137 3.492580 16 1 0 1.368422 3.497345 2.190118 17 1 0 -0.215166 2.772345 1.902072 18 6 0 2.609379 1.536397 4.517494 19 6 0 3.660550 2.431052 4.236314 20 6 0 4.679126 2.678552 5.156901 21 6 0 4.673191 2.031148 6.394299 22 6 0 3.644184 1.140349 6.699929 23 6 0 2.627892 0.900261 5.771789 24 1 0 1.836441 0.203156 6.036166 25 1 0 3.631097 0.632135 7.661126 26 1 0 5.464971 2.221073 7.114565 27 1 0 5.475834 3.376413 4.910864 28 1 0 3.687618 2.951045 3.279888 29 6 0 -0.855908 0.523444 0.387804 30 1 0 -1.386694 1.476555 0.253790 31 1 0 -1.470071 -0.244491 -0.101831 32 1 0 -0.833511 0.294686 1.453750 33 1 0 0.508351 0.678211 -1.314341 34 1 0 2.561635 0.479584 -0.341438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339835 0.000000 3 C 2.619700 1.519570 0.000000 4 H 3.336988 2.087915 1.102127 0.000000 5 C 3.523554 2.534546 1.548862 2.164274 0.000000 6 H 3.799635 2.739805 2.197369 2.528168 1.097443 7 H 4.519069 3.489452 2.201354 2.503192 1.096932 8 H 3.472954 2.858067 2.195294 3.084776 1.095705 9 Si 3.592770 3.017741 1.928588 2.339429 2.886090 10 C 4.380024 4.173119 3.227213 3.970859 3.490671 11 H 5.330462 5.140118 4.141393 4.733942 4.463336 12 H 4.039435 4.170569 3.593809 4.492095 3.909958 13 H 4.794973 4.454904 3.386775 4.153976 3.142780 14 C 3.697025 3.545964 3.155198 3.349520 4.506078 15 H 4.723733 4.622127 4.101121 4.259121 5.334919 16 H 3.896698 3.588051 3.327291 3.195864 4.809205 17 H 3.153409 3.404438 3.432872 3.844238 4.769839 18 C 5.279263 4.403466 3.029225 2.798381 3.617408 19 C 5.773426 4.782956 3.581678 2.920344 4.361848 20 C 7.130012 6.077167 4.837748 4.096533 5.397033 21 C 7.958036 6.917102 5.526813 4.949871 5.785174 22 C 7.625594 6.675386 5.196643 4.885288 5.255648 23 C 6.371632 5.519350 4.050872 3.947291 4.186357 24 H 6.413804 5.694135 4.252635 4.415971 4.167853 25 H 8.484423 7.562345 6.058775 5.834426 5.927736 26 H 9.011047 7.938995 6.558025 5.929609 6.749210 27 H 7.678432 6.602941 5.504345 4.627985 6.151276 28 H 5.299802 4.336294 3.414287 2.616556 4.479517 29 C 1.501578 2.572531 3.328739 4.235420 4.099539 30 H 2.161275 3.272292 4.038304 4.811400 5.024130 31 H 2.145189 3.288144 4.122783 5.091829 4.596388 32 H 2.171771 2.781569 3.004124 3.995940 3.646608 33 H 1.091180 2.068209 3.539131 4.099708 4.380910 34 H 2.054006 1.092831 2.184998 2.289650 3.008345 6 7 8 9 10 6 H 0.000000 7 H 1.770602 0.000000 8 H 1.766419 1.775197 0.000000 9 Si 3.862065 2.986035 3.193732 0.000000 10 C 4.579539 3.475597 3.222453 1.899139 0.000000 11 H 5.560617 4.282262 4.264438 2.493174 1.096929 12 H 4.933197 4.145767 3.416221 2.535198 1.094426 13 H 4.202240 2.955825 2.744449 2.523188 1.096226 14 C 5.340547 4.793403 4.782076 1.893957 3.115591 15 H 6.243318 5.470152 5.563794 2.499224 3.304697 16 H 5.492406 5.110739 5.277613 2.510220 4.071846 17 H 5.557151 5.253228 4.866688 2.515366 3.366519 18 C 4.467456 3.153285 4.229891 1.902462 3.057850 19 C 4.987445 3.959110 5.178550 2.883345 4.380190 20 C 5.927143 4.803825 6.254946 4.199157 5.494388 21 C 6.376796 4.983041 6.537141 4.735304 5.615234 22 C 5.987408 4.373233 5.826560 4.219396 4.668586 23 C 5.058801 3.426870 4.654084 2.911342 3.289285 24 H 5.124621 3.411228 4.385464 3.042935 2.755716 25 H 6.655684 4.963763 6.393412 5.067028 5.191853 26 H 7.271272 5.899633 7.518569 5.822364 6.656048 27 H 6.560205 5.630118 7.079503 5.037293 6.474782 28 H 4.998065 4.324073 5.337307 2.994082 4.754173 29 C 4.643204 4.980370 3.726064 3.601295 3.789390 30 H 5.604654 5.845454 4.737373 3.981986 4.234344 31 H 5.030872 5.522814 4.019310 4.539068 4.430722 32 H 4.398176 4.371178 3.190713 2.885764 2.734790 33 H 4.445389 5.420969 4.351025 4.632369 5.461429 34 H 2.830930 3.927393 3.520538 3.872317 5.185702 11 12 13 14 15 11 H 0.000000 12 H 1.761544 0.000000 13 H 1.768573 1.765564 0.000000 14 C 3.361076 3.312291 4.074812 0.000000 15 H 3.182310 3.550694 4.333267 1.096477 0.000000 16 H 4.343716 4.340798 4.941723 1.096311 1.768538 17 H 3.734297 3.198625 4.351159 1.094682 1.773441 18 C 3.170769 4.033555 3.339128 3.074015 3.265727 19 C 4.486740 5.277434 4.715252 3.497285 3.709995 20 C 5.457522 6.470566 5.705614 4.812030 4.866030 21 C 5.430220 6.676143 5.650573 5.616229 5.540592 22 C 4.413017 5.758495 4.574420 5.374040 5.262227 23 C 3.139232 4.377874 3.263170 4.232846 4.212414 24 H 2.524641 3.832086 2.531267 4.503400 4.450430 25 H 4.833312 6.273754 4.954948 6.289015 6.107382 26 H 6.419114 7.726033 6.645572 6.654356 6.530393 27 H 6.460882 7.408795 6.729948 5.416896 5.489943 28 H 4.980758 5.500992 5.214875 3.172815 3.556980 29 C 4.655317 3.125293 4.321002 3.570881 4.391684 30 H 4.920199 3.524519 4.959024 3.403079 4.102766 31 H 5.316241 3.628759 4.803268 4.643705 5.412832 32 H 3.614161 2.044340 3.277245 3.184842 3.892515 33 H 6.399178 5.064760 5.869414 4.535815 5.561010 34 H 6.134928 5.250232 5.404543 4.319188 5.408703 16 17 18 19 20 16 H 0.000000 17 H 1.765318 0.000000 18 C 3.286635 4.043025 0.000000 19 C 3.252345 4.537217 1.408698 0.000000 20 C 4.520286 5.878503 2.448921 1.395075 0.000000 21 C 5.544941 6.680232 2.833107 2.417078 1.396539 22 C 5.574309 6.370041 2.447590 2.781291 2.412075 23 C 4.599943 5.153871 1.406508 2.401538 2.783517 24 H 5.085549 5.282097 2.163638 3.395639 3.870601 25 H 6.577313 7.248512 3.426954 3.868631 3.399607 26 H 6.531521 7.729032 3.920200 3.403580 2.158538 27 H 4.928277 6.465695 3.428844 2.154990 1.087331 28 H 2.620060 4.142709 2.166910 1.088979 2.140214 29 C 4.127962 2.785878 5.485310 6.232848 7.617439 30 H 3.927292 2.401746 5.843916 6.499710 7.891734 31 H 5.226032 3.832978 6.414954 7.231964 8.602969 32 H 3.955726 2.592709 4.773035 5.701167 7.055871 33 H 4.579134 3.905661 6.257883 6.619561 7.954477 34 H 4.115752 4.242725 4.972761 5.096239 6.288955 21 22 23 24 25 21 C 0.000000 22 C 1.394914 0.000000 23 C 2.418609 1.397117 0.000000 24 H 3.393665 2.141693 1.087312 0.000000 25 H 2.155932 1.087360 2.155900 2.458721 0.000000 26 H 1.087093 2.157580 3.405379 4.289658 2.487277 27 H 2.157442 3.399364 3.870826 4.957928 4.300937 28 H 3.393688 3.870037 3.396808 4.309852 4.957396 29 C 8.301933 7.776524 6.423873 6.265407 8.546709 30 H 8.644977 8.183854 6.848162 6.741366 8.986650 31 H 9.225937 8.621910 7.252804 6.986302 9.330267 32 H 7.599216 6.948906 5.567180 5.304296 7.653634 33 H 8.865634 8.618326 7.399662 7.484615 9.503298 34 H 7.227460 7.154674 6.128042 6.424652 8.075150 26 27 28 29 30 26 H 0.000000 27 H 2.488218 0.000000 28 H 4.289124 2.457384 0.000000 29 C 9.385349 8.287851 5.907709 0.000000 30 H 9.724703 8.508354 6.089338 1.099142 0.000000 31 H 10.307773 9.299659 6.946167 1.098482 1.759380 32 H 8.684853 7.826654 5.552624 1.090446 1.772774 33 H 9.899241 8.408886 6.031621 2.186882 2.586037 34 H 8.188658 6.668647 4.526584 3.494755 4.115525 31 32 33 34 31 H 0.000000 32 H 1.765149 0.000000 33 H 2.497142 3.100002 0.000000 34 H 4.103212 3.844983 2.280782 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1741536 0.3348067 0.3282941 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8725521212 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002606 -0.012807 -0.002027 Rot= 1.000000 0.000237 0.000073 -0.000439 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) = -796.929977431 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 -0.000168471 -0.003146151 -0.000280701 2 6 0.000776971 0.005703238 0.000487784 3 6 -0.004689025 0.003186539 0.001689327 4 1 0.003160609 -0.005237033 -0.001463544 5 6 0.001758514 0.001494119 -0.000681520 6 1 0.000079363 -0.000164489 0.000016419 7 1 0.000010612 -0.000026613 -0.000073548 8 1 -0.000089360 0.000448315 -0.000070565 9 14 -0.000977459 -0.000643505 0.000440000 10 6 -0.000047576 0.000160427 0.000299893 11 1 -0.000086274 -0.000065916 0.000043768 12 1 0.000009206 -0.000113552 0.000037923 13 1 0.000020435 0.000003976 -0.000024119 14 6 -0.000005534 0.000239913 -0.000043258 15 1 0.000069566 0.000018475 0.000052501 16 1 -0.000001252 0.000055268 0.000025550 17 1 0.000307751 0.000258567 0.000422210 18 6 -0.000035975 0.000004487 -0.000018011 19 6 0.000005093 -0.000029117 0.000058642 20 6 0.000019368 0.000011913 -0.000001268 21 6 0.000003890 0.000014759 -0.000009214 22 6 -0.000020569 0.000003372 -0.000018642 23 6 0.000004512 -0.000010814 0.000015414 24 1 0.000005820 0.000000829 0.000009443 25 1 -0.000000328 0.000001528 -0.000001864 26 1 -0.000006592 0.000005525 -0.000002957 27 1 -0.000006714 0.000005056 0.000003155 28 1 0.000030179 0.000055968 0.000003520 29 6 -0.000121016 -0.000729214 -0.000301752 30 1 0.000047582 -0.000168286 -0.000121262 31 1 -0.000009002 0.000009047 -0.000002501 32 1 -0.000109524 -0.000102726 -0.000305356 33 1 -0.000002385 0.000036689 0.000002238 34 1 0.000067585 -0.001280596 -0.000187706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703238 RMS 0.001122772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004511584 RMS 0.000703050 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 --- 0.00033 0.00096 0.00175 0.00187 0.00259 Eigenvalues --- 0.00517 0.00958 0.01288 0.01995 0.02033 Eigenvalues --- 0.02091 0.02139 0.02168 0.02270 0.02361 Eigenvalues --- 0.02379 0.02496 0.02636 0.02826 0.02938 Eigenvalues --- 0.03241 0.03474 0.03683 0.04166 0.04537 Eigenvalues --- 0.04877 0.05122 0.05315 0.05415 0.05428 Eigenvalues --- 0.06820 0.07076 0.08164 0.09311 0.11702 Eigenvalues --- 0.12367 0.12828 0.12946 0.13262 0.13743 Eigenvalues --- 0.14049 0.14350 0.14866 0.14971 0.15209 Eigenvalues --- 0.15577 0.15874 0.15898 0.15994 0.16081 Eigenvalues --- 0.16086 0.16383 0.16408 0.16621 0.17041 Eigenvalues --- 0.17339 0.18609 0.18746 0.19727 0.20021 Eigenvalues --- 0.20116 0.21968 0.21994 0.23166 0.28150 Eigenvalues --- 0.28962 0.32531 0.33508 0.33719 0.33822 Eigenvalues --- 0.33907 0.33994 0.34042 0.34073 0.34105 Eigenvalues --- 0.34296 0.34341 0.34415 0.34549 0.34635 Eigenvalues --- 0.34758 0.34968 0.35111 0.35129 0.35139 Eigenvalues --- 0.35159 0.35225 0.36524 0.41456 0.41630 Eigenvalues --- 0.43068 0.45489 0.45730 0.46654 0.60068 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.38002275D-04 EMin= 3.31756451D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04958736 RMS(Int)= 0.00095109 Iteration 2 RMS(Cart)= 0.00188521 RMS(Int)= 0.00010145 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00010144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010144 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000550 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000602 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000637 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53192 0.00038 0.00000 -0.00037 -0.00037 2.53155 R2 2.83757 -0.00009 0.00000 -0.00065 -0.00065 2.83692 R3 2.06203 0.00000 0.00000 0.00014 0.00014 2.06217 R4 2.87157 0.00057 0.00000 -0.00070 -0.00070 2.87087 R5 2.06515 0.00012 0.00000 0.00098 0.00098 2.06613 R6 2.08272 0.00005 0.00000 0.00146 0.00146 2.08417 R7 2.92693 -0.00155 0.00000 0.00070 0.00070 2.92762 R8 3.64450 0.00124 0.00000 -0.00329 -0.00329 3.64122 R9 2.07387 0.00010 0.00000 0.00023 0.00023 2.07410 R10 2.07290 -0.00006 0.00000 -0.00045 -0.00045 2.07245 R11 2.07058 -0.00015 0.00000 -0.00006 -0.00006 2.07053 R12 3.58885 0.00024 0.00000 -0.00042 -0.00042 3.58843 R13 3.57906 0.00024 0.00000 0.00097 0.00097 3.58003 R14 3.59513 0.00004 0.00000 0.00090 0.00090 3.59604 R15 2.07290 0.00003 0.00000 0.00004 0.00004 2.07293 R16 2.06816 -0.00002 0.00000 0.00001 0.00001 2.06817 R17 2.07157 -0.00001 0.00000 0.00004 0.00004 2.07161 R18 2.07204 0.00002 0.00000 0.00011 0.00011 2.07215 R19 2.07173 0.00003 0.00000 0.00004 0.00004 2.07177 R20 2.06865 -0.00054 0.00000 -0.00043 -0.00043 2.06822 R21 2.66205 0.00006 0.00000 0.00029 0.00029 2.66234 R22 2.65792 0.00002 0.00000 -0.00027 -0.00027 2.65764 R23 2.63631 0.00000 0.00000 -0.00022 -0.00022 2.63609 R24 2.05787 0.00002 0.00000 0.00002 0.00002 2.05789 R25 2.63908 -0.00003 0.00000 0.00021 0.00021 2.63929 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63601 0.00000 0.00000 -0.00028 -0.00028 2.63573 R28 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R29 2.64017 -0.00002 0.00000 0.00025 0.00025 2.64041 R30 2.05481 0.00000 0.00000 -0.00002 -0.00002 2.05479 R31 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R32 2.07708 -0.00015 0.00000 -0.00012 -0.00012 2.07696 R33 2.07583 0.00000 0.00000 -0.00014 -0.00014 2.07569 R34 2.06064 -0.00028 0.00000 -0.00063 -0.00063 2.06001 A1 2.26298 0.00134 0.00000 0.00739 0.00738 2.27036 A2 2.02834 -0.00065 0.00000 -0.00422 -0.00422 2.02411 A3 1.99107 -0.00070 0.00000 -0.00334 -0.00334 1.98773 A4 2.31510 0.00237 0.00000 0.01253 0.01228 2.32738 A5 2.00408 -0.00108 0.00000 -0.00236 -0.00262 2.00146 A6 1.96345 -0.00122 0.00000 -0.00885 -0.00911 1.95434 A7 1.82293 -0.00003 0.00000 -0.00292 -0.00398 1.81895 A8 1.94391 -0.00176 0.00000 -0.01912 -0.01929 1.92462 A9 2.12372 0.00255 0.00000 0.03040 0.03033 2.15406 A10 1.88971 -0.00200 0.00000 -0.03340 -0.03355 1.85616 A11 1.69788 0.00145 0.00000 0.02582 0.02565 1.72353 A12 1.94992 -0.00034 0.00000 -0.00373 -0.00353 1.94639 A13 1.93945 0.00033 0.00000 -0.00024 -0.00024 1.93921 A14 1.94552 0.00013 0.00000 0.00074 0.00074 1.94626 A15 1.93839 -0.00070 0.00000 -0.00116 -0.00116 1.93723 A16 1.87771 -0.00013 0.00000 0.00006 0.00006 1.87777 A17 1.87279 0.00017 0.00000 -0.00013 -0.00013 1.87266 A18 1.88700 0.00022 0.00000 0.00076 0.00076 1.88776 A19 2.00606 0.00001 0.00000 0.00170 0.00168 2.00774 A20 1.94183 0.00042 0.00000 0.00379 0.00376 1.94559 A21 1.82388 -0.00025 0.00000 -0.00402 -0.00401 1.81987 A22 1.92767 0.00005 0.00000 0.00346 0.00345 1.93112 A23 1.86919 0.00004 0.00000 -0.00094 -0.00094 1.86825 A24 1.88733 -0.00034 0.00000 -0.00522 -0.00521 1.88212 A25 1.91499 0.00016 0.00000 0.00065 0.00065 1.91564 A26 1.97183 0.00010 0.00000 0.00135 0.00135 1.97318 A27 1.95432 -0.00010 0.00000 -0.00208 -0.00208 1.95223 A28 1.86751 -0.00008 0.00000 0.00089 0.00089 1.86840 A29 1.87610 -0.00004 0.00000 0.00010 0.00010 1.87620 A30 1.87457 -0.00005 0.00000 -0.00086 -0.00086 1.87371 A31 1.92917 -0.00013 0.00000 -0.00244 -0.00244 1.92673 A32 1.94352 0.00000 0.00000 -0.00166 -0.00167 1.94185 A33 1.95174 0.00033 0.00000 0.00576 0.00576 1.95749 A34 1.87650 -0.00003 0.00000 -0.00110 -0.00111 1.87539 A35 1.88613 -0.00009 0.00000 -0.00133 -0.00133 1.88480 A36 1.87377 -0.00010 0.00000 0.00061 0.00061 1.87437 A37 2.10085 0.00012 0.00000 0.00015 0.00015 2.10100 A38 2.13866 -0.00007 0.00000 0.00001 0.00001 2.13867 A39 2.04364 -0.00005 0.00000 -0.00015 -0.00015 2.04349 A40 2.12442 0.00002 0.00000 0.00004 0.00004 2.12446 A41 2.09107 0.00005 0.00000 -0.00012 -0.00012 2.09094 A42 2.06769 -0.00007 0.00000 0.00009 0.00009 2.06778 A43 2.09363 0.00000 0.00000 0.00004 0.00004 2.09368 A44 2.09384 0.00000 0.00000 0.00014 0.00014 2.09399 A45 2.09571 0.00000 0.00000 -0.00019 -0.00019 2.09552 A46 2.08669 0.00000 0.00000 -0.00004 -0.00004 2.08665 A47 2.09783 0.00000 0.00000 -0.00018 -0.00018 2.09765 A48 2.09866 0.00000 0.00000 0.00022 0.00022 2.09888 A49 2.09531 0.00002 0.00000 -0.00004 -0.00004 2.09527 A50 2.09559 -0.00001 0.00000 0.00028 0.00028 2.09587 A51 2.09229 -0.00001 0.00000 -0.00024 -0.00024 2.09204 A52 2.12267 0.00001 0.00000 0.00015 0.00015 2.12282 A53 2.09119 0.00000 0.00000 0.00008 0.00008 2.09127 A54 2.06932 -0.00002 0.00000 -0.00023 -0.00023 2.06910 A55 1.94555 -0.00006 0.00000 -0.00017 -0.00017 1.94537 A56 1.92378 -0.00005 0.00000 -0.00209 -0.00209 1.92169 A57 1.96997 0.00018 0.00000 0.00225 0.00225 1.97222 A58 1.85653 -0.00005 0.00000 -0.00035 -0.00035 1.85618 A59 1.88706 0.00007 0.00000 0.00024 0.00024 1.88730 A60 1.87606 -0.00011 0.00000 0.00000 0.00001 1.87607 D1 -0.06814 0.00022 0.00000 0.01500 0.01506 -0.05309 D2 3.11286 -0.00192 0.00000 -0.03093 -0.03098 3.08188 D3 3.11943 0.00068 0.00000 0.02007 0.02012 3.13955 D4 0.01725 -0.00147 0.00000 -0.02587 -0.02592 -0.00867 D5 2.05675 0.00031 0.00000 0.00215 0.00215 2.05890 D6 -2.16896 0.00019 0.00000 0.00027 0.00028 -2.16868 D7 -0.07106 0.00014 0.00000 0.00032 0.00032 -0.07073 D8 -1.13002 -0.00013 0.00000 -0.00286 -0.00286 -1.13288 D9 0.92746 -0.00026 0.00000 -0.00473 -0.00473 0.92273 D10 3.02536 -0.00031 0.00000 -0.00468 -0.00468 3.02068 D11 -2.53073 -0.00451 0.00000 0.00000 0.00001 -2.53072 D12 1.71653 -0.00128 0.00000 0.05027 0.05016 1.76669 D13 -0.64181 -0.00149 0.00000 0.04500 0.04503 -0.59678 D14 0.57214 -0.00240 0.00000 0.04522 0.04522 0.61736 D15 -1.46378 0.00083 0.00000 0.09549 0.09537 -1.36841 D16 2.46106 0.00062 0.00000 0.09022 0.09024 2.55130 D17 0.90700 -0.00133 0.00000 -0.02027 -0.02013 0.88687 D18 3.00136 -0.00118 0.00000 -0.01986 -0.01972 2.98164 D19 -1.17639 -0.00130 0.00000 -0.01919 -0.01904 -1.19544 D20 -1.08777 0.00082 0.00000 0.01286 0.01271 -1.07505 D21 1.00659 0.00096 0.00000 0.01326 0.01312 1.01971 D22 3.11203 0.00085 0.00000 0.01394 0.01380 3.12583 D23 -2.93738 0.00030 0.00000 0.00137 0.00137 -2.93601 D24 -0.84302 0.00044 0.00000 0.00177 0.00177 -0.84125 D25 1.26242 0.00033 0.00000 0.00245 0.00245 1.26487 D26 1.64599 -0.00083 0.00000 -0.05580 -0.05593 1.59006 D27 -0.56121 -0.00128 0.00000 -0.06526 -0.06540 -0.62661 D28 -2.59386 -0.00094 0.00000 -0.05869 -0.05882 -2.65267 D29 -2.68265 0.00115 0.00000 -0.02913 -0.02893 -2.71158 D30 1.39333 0.00071 0.00000 -0.03859 -0.03839 1.35494 D31 -0.63932 0.00105 0.00000 -0.03202 -0.03181 -0.67113 D32 -0.70998 -0.00049 0.00000 -0.05510 -0.05517 -0.76515 D33 -2.91718 -0.00093 0.00000 -0.06456 -0.06464 -2.98182 D34 1.33335 -0.00059 0.00000 -0.05798 -0.05805 1.27530 D35 2.92233 -0.00031 0.00000 0.01065 0.01065 2.93297 D36 -1.27871 -0.00024 0.00000 0.01310 0.01310 -1.26561 D37 0.84063 -0.00031 0.00000 0.01141 0.01141 0.85204 D38 -1.14641 0.00032 0.00000 0.02020 0.02020 -1.12621 D39 0.93574 0.00039 0.00000 0.02265 0.02265 0.95840 D40 3.05508 0.00033 0.00000 0.02097 0.02097 3.07604 D41 0.90490 -0.00004 0.00000 0.01529 0.01529 0.92019 D42 2.98705 0.00003 0.00000 0.01774 0.01774 3.00479 D43 -1.17680 -0.00003 0.00000 0.01605 0.01605 -1.16075 D44 -3.02728 0.00029 0.00000 0.01971 0.01971 -3.00756 D45 -0.94264 0.00017 0.00000 0.01564 0.01565 -0.92700 D46 1.15370 0.00028 0.00000 0.01921 0.01922 1.17291 D47 1.00624 -0.00010 0.00000 0.01167 0.01166 1.01791 D48 3.09088 -0.00022 0.00000 0.00760 0.00759 3.09847 D49 -1.09596 -0.00011 0.00000 0.01117 0.01116 -1.08480 D50 -1.03387 0.00003 0.00000 0.01392 0.01392 -1.01994 D51 1.05077 -0.00010 0.00000 0.00985 0.00985 1.06062 D52 -3.13607 0.00001 0.00000 0.01342 0.01342 -3.12265 D53 1.17975 0.00009 0.00000 -0.00387 -0.00386 1.17588 D54 -1.95172 0.00011 0.00000 -0.00590 -0.00589 -1.95761 D55 -2.96789 -0.00001 0.00000 -0.00449 -0.00450 -2.97238 D56 0.18383 0.00001 0.00000 -0.00652 -0.00653 0.17730 D57 -0.89033 -0.00011 0.00000 -0.00371 -0.00371 -0.89404 D58 2.26139 -0.00009 0.00000 -0.00574 -0.00574 2.25565 D59 -3.13087 0.00003 0.00000 -0.00142 -0.00142 -3.13229 D60 0.01402 0.00002 0.00000 -0.00108 -0.00108 0.01293 D61 0.00113 0.00001 0.00000 0.00050 0.00050 0.00164 D62 -3.13716 0.00001 0.00000 0.00084 0.00084 -3.13632 D63 3.12947 -0.00002 0.00000 0.00201 0.00201 3.13148 D64 -0.01281 -0.00002 0.00000 0.00158 0.00158 -0.01123 D65 -0.00231 -0.00001 0.00000 0.00004 0.00004 -0.00227 D66 3.13859 0.00000 0.00000 -0.00039 -0.00039 3.13820 D67 0.00046 -0.00001 0.00000 -0.00052 -0.00052 -0.00006 D68 -3.13945 -0.00001 0.00000 -0.00037 -0.00037 -3.13982 D69 3.13880 0.00000 0.00000 -0.00085 -0.00085 3.13795 D70 -0.00111 0.00000 0.00000 -0.00070 -0.00070 -0.00182 D71 -0.00093 0.00000 0.00000 -0.00003 -0.00003 -0.00095 D72 3.14156 0.00000 0.00000 0.00014 0.00014 -3.14149 D73 3.13898 0.00000 0.00000 -0.00017 -0.00017 3.13881 D74 -0.00172 0.00000 0.00000 -0.00001 -0.00001 -0.00173 D75 -0.00023 0.00001 0.00000 0.00056 0.00056 0.00033 D76 -3.14102 0.00000 0.00000 0.00029 0.00029 -3.14073 D77 3.14047 0.00001 0.00000 0.00039 0.00039 3.14087 D78 -0.00032 0.00000 0.00000 0.00012 0.00012 -0.00020 D79 0.00190 0.00000 0.00000 -0.00057 -0.00057 0.00133 D80 -3.13901 -0.00001 0.00000 -0.00015 -0.00015 -3.13916 D81 -3.14048 0.00000 0.00000 -0.00030 -0.00030 -3.14079 D82 0.00179 0.00000 0.00000 0.00012 0.00012 0.00191 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.247421 0.001800 NO RMS Displacement 0.049994 0.001200 NO Predicted change in Energy=-3.387151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490136 0.505586 -0.247571 2 6 0 1.689816 0.407057 0.340385 3 6 0 2.137189 0.325241 1.789911 4 1 0 3.091256 0.878152 1.810567 5 6 0 2.473754 -1.139488 2.165958 6 1 0 3.160598 -1.587096 1.436205 7 1 0 2.950516 -1.202252 3.151601 8 1 0 1.569433 -1.757860 2.184024 9 14 0 1.239087 1.236381 3.230739 10 6 0 -0.126407 0.233521 4.088396 11 1 0 -0.429833 0.736694 5.014704 12 1 0 -1.025611 0.121475 3.474672 13 1 0 0.214053 -0.773424 4.356555 14 6 0 0.581510 2.925590 2.680123 15 1 0 0.196477 3.484889 3.541125 16 1 0 1.373152 3.530427 2.222496 17 1 0 -0.226202 2.835150 1.947149 18 6 0 2.605610 1.535158 4.520905 19 6 0 3.662754 2.424952 4.245996 20 6 0 4.684748 2.656564 5.166752 21 6 0 4.676263 1.998163 6.398446 22 6 0 3.641258 1.112511 6.698046 23 6 0 2.621770 0.887865 5.769349 24 1 0 1.825734 0.194256 6.029135 25 1 0 3.625710 0.595911 7.654714 26 1 0 5.470786 2.175968 7.118771 27 1 0 5.486207 3.350688 4.925643 28 1 0 3.691467 2.953826 3.294492 29 6 0 -0.884524 0.510582 0.355740 30 1 0 -1.407919 1.456166 0.155971 31 1 0 -1.496974 -0.282795 -0.093663 32 1 0 -0.877210 0.347978 1.433631 33 1 0 0.494311 0.547282 -1.338019 34 1 0 2.535670 0.371525 -0.351486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339639 0.000000 3 C 2.626145 1.519198 0.000000 4 H 3.337749 2.085042 1.102897 0.000000 5 C 3.530741 2.517752 1.549232 2.139739 0.000000 6 H 3.787583 2.709367 2.197614 2.494475 1.097564 7 H 4.530403 3.475942 2.202030 2.479165 1.096692 8 H 3.492953 2.846114 2.194762 3.066590 1.095676 9 Si 3.632303 3.040572 1.926849 2.361302 2.881478 10 C 4.388024 4.168498 3.227277 3.994673 3.513085 11 H 5.347083 5.143038 4.142244 4.762833 4.479535 12 H 4.037341 4.156784 3.589323 4.504486 3.943135 13 H 4.786445 4.438584 3.390159 4.181872 3.168433 14 C 3.799495 3.611887 3.158232 3.353648 4.513293 15 H 4.828737 4.684854 4.100792 4.262588 5.334974 16 H 4.003824 3.660335 3.323266 3.186868 4.798190 17 H 3.279757 3.485463 3.451084 3.854092 4.809926 18 C 5.317294 4.425838 3.023516 2.830802 3.566076 19 C 5.825944 4.818525 3.573303 2.941176 4.294825 20 C 7.178884 6.109314 4.829926 4.118974 5.320083 21 C 7.995060 6.939063 5.521247 4.981496 5.710505 22 C 7.651112 6.687723 5.193439 4.923908 5.193687 23 C 6.394789 5.529319 4.048122 3.986535 4.137209 24 H 6.424779 5.694352 4.252668 4.457082 4.137988 25 H 8.502122 7.568537 6.056804 5.875317 5.870695 26 H 9.047654 7.960610 6.552466 5.960161 6.671193 27 H 7.734176 6.640944 5.495641 4.642512 6.070619 28 H 5.365502 4.383992 3.404263 2.621204 4.417198 29 C 1.501232 2.576467 3.349918 4.249525 4.156639 30 H 2.160801 3.275759 4.064055 4.828495 5.083783 31 H 2.143324 3.289365 4.138200 5.101544 4.648278 32 H 2.172766 2.790752 3.035466 4.021429 3.738692 33 H 1.091253 2.065414 3.540098 4.094776 4.363627 34 H 2.052555 1.093351 2.178648 2.289065 2.936753 6 7 8 9 10 6 H 0.000000 7 H 1.770544 0.000000 8 H 1.766408 1.775471 0.000000 9 Si 3.858054 2.980299 3.189079 0.000000 10 C 4.599258 3.522284 3.235446 1.898915 0.000000 11 H 5.576456 4.319424 4.269968 2.493495 1.096949 12 H 4.959728 4.203119 3.454262 2.536015 1.094431 13 H 4.227603 3.020602 2.743367 2.521403 1.096248 14 C 5.344470 4.782630 4.812152 1.894468 3.119553 15 H 6.240332 5.450298 5.586873 2.497832 3.312876 16 H 5.477431 5.074402 5.292068 2.509417 4.074291 17 H 5.593544 5.276633 4.937222 2.520067 3.370961 18 C 4.424010 3.080157 4.168771 1.902941 3.056999 19 C 4.923781 3.855073 5.111716 2.884027 4.380063 20 C 5.852237 4.686028 6.171629 4.199720 5.493742 21 C 6.306756 4.874717 6.443715 4.735912 5.613905 22 C 5.933455 4.290981 5.736539 4.219951 4.666711 23 C 5.019154 3.365897 4.578409 2.911669 3.287285 24 H 5.103929 3.390512 4.319877 3.043223 2.752974 25 H 6.606943 4.895641 6.300552 5.067319 5.189251 26 H 7.196470 5.788140 7.419386 5.822963 6.654686 27 H 6.478144 5.505108 6.996775 5.037958 6.474499 28 H 4.935082 4.224028 5.285467 2.994637 4.754630 29 C 4.683019 5.045609 3.809246 3.647209 3.818931 30 H 5.636647 5.919201 4.827793 4.063145 4.312900 31 H 5.072935 5.581873 4.094695 4.565695 4.431101 32 H 4.477545 4.472820 3.314167 2.915059 2.761265 33 H 4.400111 5.408373 4.344462 4.680074 5.470806 34 H 2.724439 3.862705 3.449160 3.906589 5.178634 11 12 13 14 15 11 H 0.000000 12 H 1.762142 0.000000 13 H 1.768674 1.765029 0.000000 14 C 3.356240 3.328243 4.077762 0.000000 15 H 3.180609 3.579171 4.335719 1.096536 0.000000 16 H 4.341904 4.352351 4.941745 1.096334 1.767887 17 H 3.722215 3.215030 4.361292 1.094454 1.772450 18 C 3.177310 4.034708 3.328079 3.068999 3.250437 19 C 4.493373 5.280313 4.704825 3.492372 3.692613 20 C 5.465159 6.472867 5.692834 4.805441 4.844932 21 C 5.438590 6.676958 5.635808 5.608301 5.517528 22 C 4.421387 5.757773 4.559064 5.365912 5.240309 23 C 3.147162 4.376789 3.248534 4.225908 4.194230 24 H 2.531975 3.828936 2.516237 4.497128 4.435419 25 H 4.841167 6.271572 4.938860 6.280215 6.085018 26 H 6.427746 7.726808 6.630385 6.645942 6.506240 27 H 6.468417 7.411942 6.717720 5.411018 5.469565 28 H 4.985973 5.505043 5.206994 3.170186 3.543701 29 C 4.686558 3.146276 4.343048 3.658453 4.490184 30 H 5.008152 3.597407 5.024616 3.533890 4.260173 31 H 5.317289 3.621965 4.792991 4.723105 5.502263 32 H 3.629784 2.058926 3.315400 3.213361 3.928683 33 H 6.422384 5.064925 5.852433 4.670055 5.703007 34 H 6.141950 5.233042 5.372751 4.419575 5.506113 16 17 18 19 20 16 H 0.000000 17 H 1.765548 0.000000 18 C 3.283707 4.041455 0.000000 19 C 3.249447 4.536181 1.408851 0.000000 20 C 4.516519 5.874961 2.448976 1.394958 0.000000 21 C 5.540481 6.674485 2.833220 2.417103 1.396651 22 C 5.569665 6.363627 2.447680 2.781279 2.412019 23 C 4.595905 5.148988 1.406365 2.401435 2.783397 24 H 5.081867 5.277062 2.163558 3.395620 3.870481 25 H 6.572244 7.240699 3.426886 3.868607 3.399678 26 H 6.526766 7.722427 3.920303 3.403499 2.158519 27 H 4.925092 6.462880 3.428964 2.154967 1.087325 28 H 2.618440 4.144580 2.166978 1.088987 2.140171 29 C 4.207297 2.893025 5.529865 6.283045 7.666021 30 H 4.038247 2.550759 5.930203 6.586242 7.979316 31 H 5.304986 3.937176 6.436644 7.265489 8.632815 32 H 3.976734 2.621743 4.803196 5.730139 7.085276 33 H 4.727449 4.067654 6.305591 6.689238 8.020030 34 H 4.237391 4.356731 5.009903 5.159818 6.347510 21 22 23 24 25 21 C 0.000000 22 C 1.394768 0.000000 23 C 2.418567 1.397247 0.000000 24 H 3.393521 2.141672 1.087315 0.000000 25 H 2.155965 1.087350 2.155860 2.458402 0.000000 26 H 1.087083 2.157574 3.405443 4.289626 2.487594 27 H 2.157424 3.399218 3.870702 4.957803 4.300939 28 H 3.393766 3.870032 3.396670 4.309810 4.957381 29 C 8.345631 7.814721 6.460929 6.295473 8.580473 30 H 8.733815 8.271096 6.933352 6.822243 9.072409 31 H 9.244409 8.629925 7.260124 6.982594 9.330131 32 H 7.629781 6.979622 5.597570 5.333685 7.683725 33 H 8.913286 8.648763 7.426759 7.494817 9.522461 34 H 7.265650 7.174070 6.143178 6.422442 8.083178 26 27 28 29 30 26 H 0.000000 27 H 2.487974 0.000000 28 H 4.289074 2.457487 0.000000 29 C 9.428790 8.338851 5.961997 0.000000 30 H 9.814035 8.594647 6.172280 1.099081 0.000000 31 H 10.325425 9.335976 6.991082 1.098410 1.759044 32 H 8.715470 7.855157 5.579073 1.090112 1.772611 33 H 9.946619 8.485963 6.121553 2.184342 2.583903 34 H 8.226522 6.740116 4.614899 3.495316 4.121390 31 32 33 34 31 H 0.000000 32 H 1.764825 0.000000 33 H 2.490516 3.098844 0.000000 34 H 4.093511 3.851616 2.274046 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1752746 0.3335078 0.3261053 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5677231178 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.009557 0.009530 -0.000183 Rot= 1.000000 -0.000550 -0.000149 0.000376 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) = -796.930275042 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092042 -0.002964325 -0.000226826 2 6 0.000328294 0.003920210 0.000091621 3 6 -0.001161472 0.000807220 0.000379684 4 1 0.001214617 -0.002018610 -0.000447435 5 6 -0.000067918 0.000018395 0.000132968 6 1 0.000003492 0.000016424 -0.000008391 7 1 -0.000015906 -0.000012267 -0.000006676 8 1 -0.000024809 -0.000050191 0.000047459 9 14 -0.000114821 -0.000113452 0.000001576 10 6 -0.000032118 0.000008887 -0.000109835 11 1 -0.000018732 -0.000025264 -0.000027109 12 1 -0.000017168 -0.000045187 -0.000083920 13 1 0.000024055 -0.000005048 -0.000021925 14 6 0.000011465 -0.000033034 0.000037299 15 1 0.000012791 -0.000015063 0.000006214 16 1 -0.000000039 0.000003912 -0.000028324 17 1 -0.000088540 -0.000072845 -0.000099007 18 6 0.000099505 0.000121104 -0.000102954 19 6 -0.000140404 -0.000053539 -0.000041625 20 6 0.000045584 -0.000011558 0.000118979 21 6 0.000056823 0.000098022 -0.000081899 22 6 -0.000107262 -0.000072895 -0.000054458 23 6 0.000022563 -0.000013895 0.000121633 24 1 0.000020432 -0.000003194 -0.000003416 25 1 0.000018094 0.000008455 0.000007779 26 1 -0.000009074 -0.000001849 0.000014833 27 1 -0.000007905 0.000009241 -0.000011560 28 1 0.000023686 -0.000007863 0.000015392 29 6 0.000049609 0.000256779 0.000029812 30 1 0.000012279 0.000026902 0.000067949 31 1 -0.000020574 -0.000012538 0.000029358 32 1 0.000028419 0.000103274 0.000202740 33 1 -0.000023073 0.000022546 -0.000010764 34 1 -0.000029853 0.000111247 0.000060828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920210 RMS 0.000565455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608551 RMS 0.000253742 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= -2.98D-04 DEPred=-3.39D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 8.4897D-01 7.3943D-01 Trust test= 8.79D-01 RLast= 2.46D-01 DXMaxT set to 7.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00096 0.00175 0.00188 0.00259 Eigenvalues --- 0.00572 0.00889 0.01288 0.02003 0.02072 Eigenvalues --- 0.02091 0.02139 0.02168 0.02270 0.02359 Eigenvalues --- 0.02378 0.02495 0.02611 0.02813 0.02940 Eigenvalues --- 0.03297 0.03531 0.03659 0.04174 0.04522 Eigenvalues --- 0.04878 0.05128 0.05329 0.05412 0.05442 Eigenvalues --- 0.06829 0.07076 0.08172 0.09265 0.11710 Eigenvalues --- 0.12379 0.12831 0.12940 0.13278 0.13756 Eigenvalues --- 0.14061 0.14364 0.14884 0.14998 0.15206 Eigenvalues --- 0.15582 0.15886 0.15896 0.15994 0.16084 Eigenvalues --- 0.16092 0.16380 0.16416 0.16642 0.17029 Eigenvalues --- 0.17334 0.18634 0.18819 0.19746 0.20034 Eigenvalues --- 0.20114 0.21968 0.21994 0.23171 0.28069 Eigenvalues --- 0.29407 0.32531 0.33572 0.33717 0.33822 Eigenvalues --- 0.33926 0.33995 0.34044 0.34073 0.34108 Eigenvalues --- 0.34303 0.34341 0.34432 0.34567 0.34644 Eigenvalues --- 0.34774 0.34970 0.35112 0.35130 0.35139 Eigenvalues --- 0.35159 0.35225 0.36530 0.41469 0.41630 Eigenvalues --- 0.44861 0.45497 0.45738 0.46660 0.60279 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.18498713D-05 EMin= 3.30113179D-04 Quartic linear search produced a step of -0.06748. Iteration 1 RMS(Cart)= 0.03132743 RMS(Int)= 0.00041082 Iteration 2 RMS(Cart)= 0.00047513 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000610 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 2.53155 -0.00018 0.00003 -0.00010 -0.00008 2.53147 R2 2.83692 0.00008 0.00004 0.00001 0.00005 2.83697 R3 2.06217 0.00001 -0.00001 0.00004 0.00003 2.06220 R4 2.87087 -0.00023 0.00005 -0.00017 -0.00012 2.87075 R5 2.06613 -0.00007 -0.00007 0.00001 -0.00006 2.06608 R6 2.08417 0.00003 -0.00010 -0.00010 -0.00020 2.08398 R7 2.92762 0.00004 -0.00005 0.00050 0.00045 2.92808 R8 3.64122 -0.00029 0.00022 -0.00086 -0.00064 3.64058 R9 2.07410 0.00000 -0.00002 0.00012 0.00010 2.07420 R10 2.07245 -0.00001 0.00003 0.00002 0.00006 2.07250 R11 2.07053 0.00005 0.00000 0.00000 0.00001 2.07054 R12 3.58843 -0.00004 0.00003 -0.00058 -0.00055 3.58788 R13 3.58003 -0.00006 -0.00007 0.00028 0.00022 3.58024 R14 3.59604 0.00002 -0.00006 0.00012 0.00005 3.59609 R15 2.07293 -0.00003 0.00000 -0.00004 -0.00004 2.07289 R16 2.06817 0.00007 0.00000 0.00007 0.00007 2.06824 R17 2.07161 0.00001 0.00000 0.00000 0.00000 2.07161 R18 2.07215 -0.00001 -0.00001 -0.00001 -0.00002 2.07213 R19 2.07177 0.00002 0.00000 0.00007 0.00007 2.07184 R20 2.06822 0.00014 0.00003 -0.00013 -0.00010 2.06811 R21 2.66234 -0.00008 -0.00002 -0.00006 -0.00008 2.66226 R22 2.65764 0.00008 0.00002 0.00012 0.00014 2.65779 R23 2.63609 0.00006 0.00001 0.00010 0.00012 2.63621 R24 2.05789 -0.00002 0.00000 0.00006 0.00006 2.05794 R25 2.63929 -0.00008 -0.00001 -0.00014 -0.00015 2.63914 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63573 0.00007 0.00002 0.00010 0.00012 2.63584 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64041 -0.00006 -0.00002 -0.00010 -0.00012 2.64029 R30 2.05479 0.00000 0.00000 0.00002 0.00002 2.05481 R31 2.05473 -0.00001 0.00000 -0.00007 -0.00007 2.05465 R32 2.07696 0.00001 0.00001 -0.00004 -0.00004 2.07693 R33 2.07569 0.00001 0.00001 0.00008 0.00009 2.07578 R34 2.06001 0.00019 0.00004 -0.00004 0.00001 2.06002 A1 2.27036 -0.00068 -0.00050 0.00135 0.00085 2.27121 A2 2.02411 0.00036 0.00028 -0.00033 -0.00006 2.02406 A3 1.98773 0.00032 0.00023 -0.00075 -0.00053 1.98720 A4 2.32738 -0.00092 -0.00083 0.00185 0.00102 2.32840 A5 2.00146 0.00048 0.00018 -0.00026 -0.00007 2.00138 A6 1.95434 0.00044 0.00061 -0.00165 -0.00103 1.95331 A7 1.81895 0.00008 0.00027 0.00100 0.00133 1.82028 A8 1.92462 0.00036 0.00130 -0.00290 -0.00160 1.92302 A9 2.15406 -0.00056 -0.00205 0.00213 0.00007 2.15413 A10 1.85616 -0.00081 0.00226 -0.00532 -0.00303 1.85313 A11 1.72353 0.00093 -0.00173 0.01041 0.00869 1.73221 A12 1.94639 -0.00003 0.00024 -0.00435 -0.00413 1.94226 A13 1.93921 -0.00003 0.00002 0.00007 0.00009 1.93930 A14 1.94626 0.00001 -0.00005 -0.00006 -0.00011 1.94614 A15 1.93723 0.00005 0.00008 0.00009 0.00017 1.93740 A16 1.87777 0.00001 0.00000 -0.00024 -0.00024 1.87753 A17 1.87266 0.00000 0.00001 0.00022 0.00023 1.87288 A18 1.88776 -0.00004 -0.00005 -0.00008 -0.00013 1.88763 A19 2.00774 -0.00022 -0.00011 -0.00699 -0.00711 2.00063 A20 1.94559 0.00002 -0.00025 0.00417 0.00392 1.94951 A21 1.81987 0.00009 0.00027 0.00221 0.00248 1.82235 A22 1.93112 0.00003 -0.00023 0.00240 0.00217 1.93329 A23 1.86825 0.00014 0.00006 0.00108 0.00114 1.86940 A24 1.88212 -0.00004 0.00035 -0.00293 -0.00258 1.87953 A25 1.91564 0.00006 -0.00004 0.00289 0.00285 1.91849 A26 1.97318 -0.00005 -0.00009 0.00229 0.00220 1.97537 A27 1.95223 -0.00005 0.00014 -0.00427 -0.00413 1.94810 A28 1.86840 0.00001 -0.00006 0.00097 0.00090 1.86930 A29 1.87620 0.00001 -0.00001 0.00027 0.00027 1.87647 A30 1.87371 0.00001 0.00006 -0.00211 -0.00205 1.87166 A31 1.92673 -0.00001 0.00016 -0.00138 -0.00122 1.92551 A32 1.94185 0.00003 0.00011 -0.00118 -0.00107 1.94078 A33 1.95749 -0.00009 -0.00039 0.00238 0.00200 1.95949 A34 1.87539 0.00001 0.00007 -0.00018 -0.00010 1.87529 A35 1.88480 0.00005 0.00009 0.00018 0.00027 1.88507 A36 1.87437 0.00002 -0.00004 0.00015 0.00011 1.87449 A37 2.10100 -0.00005 -0.00001 -0.00094 -0.00095 2.10004 A38 2.13867 0.00005 0.00000 0.00099 0.00099 2.13966 A39 2.04349 0.00000 0.00001 -0.00003 -0.00002 2.04347 A40 2.12446 0.00002 0.00000 0.00009 0.00009 2.12455 A41 2.09094 0.00001 0.00001 0.00029 0.00029 2.09124 A42 2.06778 -0.00003 -0.00001 -0.00038 -0.00038 2.06740 A43 2.09368 0.00000 0.00000 -0.00005 -0.00005 2.09362 A44 2.09399 -0.00001 -0.00001 -0.00011 -0.00012 2.09386 A45 2.09552 0.00002 0.00001 0.00016 0.00018 2.09569 A46 2.08665 0.00000 0.00000 -0.00006 -0.00005 2.08660 A47 2.09765 0.00002 0.00001 0.00016 0.00017 2.09782 A48 2.09888 -0.00001 -0.00001 -0.00010 -0.00012 2.09876 A49 2.09527 0.00001 0.00000 0.00015 0.00016 2.09543 A50 2.09587 -0.00003 -0.00002 -0.00015 -0.00016 2.09571 A51 2.09204 0.00002 0.00002 -0.00001 0.00001 2.09205 A52 2.12282 -0.00002 -0.00001 -0.00012 -0.00013 2.12269 A53 2.09127 0.00001 -0.00001 0.00027 0.00027 2.09153 A54 2.06910 0.00000 0.00002 -0.00016 -0.00014 2.06896 A55 1.94537 0.00000 0.00001 -0.00162 -0.00161 1.94376 A56 1.92169 0.00009 0.00014 0.00091 0.00105 1.92274 A57 1.97222 -0.00006 -0.00015 0.00121 0.00105 1.97328 A58 1.85618 0.00001 0.00002 0.00010 0.00013 1.85631 A59 1.88730 -0.00007 -0.00002 -0.00115 -0.00117 1.88613 A60 1.87607 0.00003 0.00000 0.00054 0.00054 1.87661 D1 -0.05309 0.00080 -0.00102 0.01498 0.01396 -0.03912 D2 3.08188 -0.00007 0.00209 0.00219 0.00428 3.08616 D3 3.13955 0.00060 -0.00136 0.00810 0.00674 -3.13690 D4 -0.00867 -0.00027 0.00175 -0.00470 -0.00295 -0.01162 D5 2.05890 -0.00014 -0.00014 0.00458 0.00443 2.06333 D6 -2.16868 -0.00007 -0.00002 0.00427 0.00426 -2.16443 D7 -0.07073 -0.00001 -0.00002 0.00642 0.00640 -0.06434 D8 -1.13288 0.00006 0.00019 0.01135 0.01155 -1.12134 D9 0.92273 0.00013 0.00032 0.01105 0.01137 0.93410 D10 3.02068 0.00019 0.00032 0.01319 0.01351 3.03418 D11 -2.53072 -0.00161 0.00000 0.00000 0.00000 -2.53073 D12 1.76669 -0.00087 -0.00338 0.00689 0.00351 1.77020 D13 -0.59678 -0.00062 -0.00304 0.01552 0.01248 -0.58430 D14 0.61736 -0.00076 -0.00305 0.01253 0.00948 0.62684 D15 -1.36841 -0.00002 -0.00644 0.01942 0.01299 -1.35542 D16 2.55130 0.00023 -0.00609 0.02805 0.02196 2.57327 D17 0.88687 0.00011 0.00136 -0.00361 -0.00226 0.88460 D18 2.98164 0.00011 0.00133 -0.00390 -0.00259 2.97905 D19 -1.19544 0.00010 0.00128 -0.00399 -0.00272 -1.19815 D20 -1.07505 0.00027 -0.00086 -0.00065 -0.00149 -1.07655 D21 1.01971 0.00027 -0.00089 -0.00094 -0.00181 1.01790 D22 3.12583 0.00026 -0.00093 -0.00102 -0.00194 3.12388 D23 -2.93601 -0.00038 -0.00009 -0.00817 -0.00826 -2.94428 D24 -0.84125 -0.00039 -0.00012 -0.00847 -0.00859 -0.84983 D25 1.26487 -0.00039 -0.00017 -0.00855 -0.00872 1.25615 D26 1.59006 -0.00027 0.00377 0.00813 0.01191 1.60197 D27 -0.62661 -0.00014 0.00441 0.00703 0.01145 -0.61516 D28 -2.65267 -0.00015 0.00397 0.00724 0.01121 -2.64147 D29 -2.71158 0.00031 0.00195 0.01858 0.02052 -2.69106 D30 1.35494 0.00044 0.00259 0.01747 0.02006 1.37500 D31 -0.67113 0.00042 0.00215 0.01768 0.01982 -0.65131 D32 -0.76515 -0.00016 0.00372 0.01626 0.01998 -0.74517 D33 -2.98182 -0.00003 0.00436 0.01515 0.01952 -2.96230 D34 1.27530 -0.00005 0.00392 0.01537 0.01928 1.29458 D35 2.93297 0.00008 -0.00072 0.05179 0.05107 2.98404 D36 -1.26561 0.00011 -0.00088 0.05651 0.05563 -1.20998 D37 0.85204 0.00006 -0.00077 0.05226 0.05149 0.90353 D38 -1.12621 -0.00005 -0.00136 0.05383 0.05247 -1.07374 D39 0.95840 -0.00002 -0.00153 0.05856 0.05703 1.01543 D40 3.07604 -0.00007 -0.00141 0.05430 0.05289 3.12893 D41 0.92019 0.00000 -0.00103 0.05225 0.05122 0.97140 D42 3.00479 0.00003 -0.00120 0.05698 0.05578 3.06057 D43 -1.16075 -0.00002 -0.00108 0.05272 0.05164 -1.10911 D44 -3.00756 -0.00012 -0.00133 0.01468 0.01335 -2.99421 D45 -0.92700 -0.00010 -0.00106 0.01280 0.01174 -0.91526 D46 1.17291 -0.00012 -0.00130 0.01381 0.01251 1.18543 D47 1.01791 0.00013 -0.00079 0.01875 0.01796 1.03587 D48 3.09847 0.00016 -0.00051 0.01687 0.01636 3.11482 D49 -1.08480 0.00014 -0.00075 0.01788 0.01712 -1.06768 D50 -1.01994 -0.00002 -0.00094 0.01785 0.01690 -1.00304 D51 1.06062 0.00000 -0.00066 0.01596 0.01530 1.07592 D52 -3.12265 -0.00002 -0.00091 0.01697 0.01606 -3.10659 D53 1.17588 0.00008 0.00026 -0.01790 -0.01764 1.15824 D54 -1.95761 0.00007 0.00040 -0.02143 -0.02104 -1.97865 D55 -2.97238 -0.00006 0.00030 -0.02430 -0.02400 -2.99638 D56 0.17730 -0.00007 0.00044 -0.02784 -0.02740 0.14991 D57 -0.89404 0.00003 0.00025 -0.02245 -0.02220 -0.91624 D58 2.25565 0.00002 0.00039 -0.02598 -0.02559 2.23005 D59 -3.13229 -0.00001 0.00010 -0.00316 -0.00306 -3.13535 D60 0.01293 -0.00001 0.00007 -0.00366 -0.00359 0.00935 D61 0.00164 -0.00001 -0.00003 0.00019 0.00016 0.00179 D62 -3.13632 -0.00001 -0.00006 -0.00031 -0.00037 -3.13669 D63 3.13148 0.00001 -0.00014 0.00317 0.00303 3.13451 D64 -0.01123 0.00001 -0.00011 0.00348 0.00338 -0.00786 D65 -0.00227 0.00000 0.00000 -0.00025 -0.00025 -0.00252 D66 3.13820 0.00001 0.00003 0.00006 0.00009 3.13829 D67 -0.00006 0.00001 0.00003 0.00001 0.00005 -0.00002 D68 -3.13982 0.00001 0.00003 -0.00031 -0.00028 -3.14011 D69 3.13795 0.00001 0.00006 0.00051 0.00057 3.13851 D70 -0.00182 0.00000 0.00005 0.00019 0.00024 -0.00158 D71 -0.00095 0.00000 0.00000 -0.00016 -0.00016 -0.00111 D72 -3.14149 0.00000 -0.00001 -0.00023 -0.00024 3.14146 D73 3.13881 0.00000 0.00001 0.00016 0.00017 3.13898 D74 -0.00173 0.00000 0.00000 0.00009 0.00009 -0.00163 D75 0.00033 -0.00001 -0.00004 0.00010 0.00006 0.00040 D76 -3.14073 0.00000 -0.00002 -0.00004 -0.00006 -3.14080 D77 3.14087 -0.00001 -0.00003 0.00017 0.00014 3.14101 D78 -0.00020 0.00000 -0.00001 0.00002 0.00001 -0.00018 D79 0.00133 0.00001 0.00004 0.00011 0.00015 0.00148 D80 -3.13916 0.00000 0.00001 -0.00020 -0.00019 -3.13935 D81 -3.14079 0.00000 0.00002 0.00026 0.00028 -3.14051 D82 0.00191 -0.00001 -0.00001 -0.00005 -0.00006 0.00185 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.174292 0.001800 NO RMS Displacement 0.031337 0.001200 NO Predicted change in Energy=-2.325351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497840 0.521216 -0.250016 2 6 0 1.694922 0.406024 0.340112 3 6 0 2.139793 0.316196 1.789866 4 1 0 3.101074 0.856126 1.813655 5 6 0 2.460979 -1.153643 2.160367 6 1 0 3.142075 -1.606173 1.428187 7 1 0 2.938537 -1.224910 3.145079 8 1 0 1.550075 -1.762299 2.177879 9 14 0 1.240734 1.220854 3.233725 10 6 0 -0.110902 0.197761 4.088791 11 1 0 -0.457934 0.716530 4.990841 12 1 0 -0.988367 0.029244 3.456720 13 1 0 0.261438 -0.786247 4.396772 14 6 0 0.566040 2.906367 2.692172 15 1 0 0.193856 3.464213 3.559728 16 1 0 1.348071 3.513837 2.221598 17 1 0 -0.253443 2.813401 1.972788 18 6 0 2.606740 1.531513 4.521673 19 6 0 3.667047 2.413809 4.235232 20 6 0 4.687495 2.657393 5.154706 21 6 0 4.674154 2.018870 6.396689 22 6 0 3.635777 1.141093 6.707863 23 6 0 2.617874 0.904403 5.780515 24 1 0 1.819437 0.217191 6.049600 25 1 0 3.616576 0.639935 7.672655 26 1 0 5.467432 2.205723 7.116093 27 1 0 5.491555 3.345160 4.904228 28 1 0 3.700160 2.927060 3.275318 29 6 0 -0.877436 0.559626 0.350750 30 1 0 -1.382324 1.511682 0.134843 31 1 0 -1.504095 -0.229155 -0.087123 32 1 0 -0.875570 0.415370 1.431277 33 1 0 0.504253 0.557777 -1.340652 34 1 0 2.540723 0.350697 -0.350473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339599 0.000000 3 C 2.626625 1.519133 0.000000 4 H 3.338821 2.085949 1.102792 0.000000 5 C 3.531149 2.516492 1.549471 2.137545 0.000000 6 H 3.786044 2.706862 2.197928 2.492626 1.097617 7 H 4.531294 3.474819 2.202181 2.475847 1.096722 8 H 3.495184 2.846048 2.195100 3.065029 1.095680 9 Si 3.630128 3.040267 1.926509 2.368647 2.877383 10 C 4.393226 4.166169 3.219426 3.990799 3.487074 11 H 5.330876 5.134246 4.141822 4.772896 4.475398 12 H 4.023771 4.129799 3.556139 4.484074 3.870109 13 H 4.833010 4.464625 3.396992 4.175334 3.158238 14 C 3.788148 3.613623 3.162252 3.376637 4.511906 15 H 4.823669 4.687392 4.102328 4.278178 5.331291 16 H 3.973355 3.649493 3.322367 3.209808 4.798718 17 H 3.280152 3.501031 3.463679 3.887034 4.810480 18 C 5.313866 4.425335 3.026186 2.834409 3.578698 19 C 5.808892 4.805458 3.565430 2.934405 4.299578 20 C 7.164320 6.099547 4.826400 4.113869 5.333614 21 C 7.991448 6.939683 5.526743 4.983046 5.736671 22 C 7.657870 6.697424 5.206257 4.931570 5.227397 23 C 6.403802 5.540596 4.061997 3.996472 4.167210 24 H 6.443928 5.713966 4.272910 4.471472 4.173356 25 H 8.515241 7.583776 6.073953 5.885607 5.910808 26 H 9.044002 7.961449 6.558368 5.961285 6.699502 27 H 7.712203 6.624507 5.487092 4.632638 6.078848 28 H 5.335814 4.357985 3.384955 2.604636 4.408041 29 C 1.501260 2.576962 3.351714 4.249299 4.165936 30 H 2.159666 3.276287 4.071068 4.832082 5.096831 31 H 2.144140 3.289330 4.135023 5.098859 4.650560 32 H 2.173524 2.792518 3.038229 4.019226 3.758449 33 H 1.091267 2.065354 3.540267 4.096601 4.360604 34 H 2.052447 1.093321 2.177841 2.291921 2.928091 6 7 8 9 10 6 H 0.000000 7 H 1.770454 0.000000 8 H 1.766601 1.775413 0.000000 9 Si 3.855794 2.978616 3.179576 0.000000 10 C 4.573276 3.494805 3.201916 1.898625 0.000000 11 H 5.572031 4.325742 4.253169 2.495451 1.096926 12 H 4.883655 4.134077 3.359873 2.537430 1.094467 13 H 4.216971 2.987644 2.745314 2.517967 1.096249 14 C 5.347583 4.785532 4.798882 1.894583 3.121753 15 H 6.240536 5.449136 5.573622 2.496977 3.323025 16 H 5.482925 5.083121 5.280183 2.508724 4.075705 17 H 5.599891 5.279295 4.922578 2.521653 3.367397 18 C 4.438616 3.098865 4.178410 1.902969 3.058080 19 C 4.931060 3.867742 5.114112 2.883254 4.382374 20 C 5.869691 4.708474 6.183736 4.199283 5.496415 21 C 6.338313 4.909932 6.469579 4.735984 5.616011 22 C 5.972118 4.333306 5.770667 4.220454 4.667656 23 C 5.051785 3.403280 4.607654 2.912524 3.287474 24 H 5.141156 3.430493 4.356737 3.044896 2.751610 25 H 6.653085 4.943311 6.343006 5.068155 5.189768 26 H 7.231191 5.825247 7.448278 5.823035 6.656897 27 H 6.489886 5.522503 7.003883 5.037136 6.477544 28 H 4.926820 4.223255 5.274213 2.993601 4.757626 29 C 4.691272 5.055146 3.823944 3.638050 3.832946 30 H 5.644816 5.934669 4.846845 4.070391 4.356215 31 H 5.077326 5.583515 4.099843 4.545837 4.422839 32 H 4.497569 4.491664 3.344160 2.894195 2.773888 33 H 4.394002 5.406061 4.342413 4.680491 5.476028 34 H 2.711936 3.854826 3.440742 3.910706 5.173159 11 12 13 14 15 11 H 0.000000 12 H 1.762739 0.000000 13 H 1.768829 1.763729 0.000000 14 C 3.335834 3.358356 4.078461 0.000000 15 H 3.165861 3.634182 4.332624 1.096525 0.000000 16 H 4.330737 4.373426 4.939927 1.096372 1.767842 17 H 3.680669 3.239397 4.370157 1.094399 1.772572 18 C 3.205705 4.039273 3.299705 3.066228 3.237696 19 C 4.524065 5.288204 4.675962 3.498555 3.690895 20 C 5.501749 6.481183 5.658896 4.807541 4.836084 21 C 5.478213 6.683275 5.598250 5.602472 5.496402 22 C 4.459472 5.760976 4.521277 5.353994 5.210994 23 C 3.181113 4.378459 3.213384 4.213757 4.166580 24 H 2.560612 3.826502 2.483161 4.480513 4.402855 25 H 4.878486 6.273162 4.901261 6.264798 6.050433 26 H 6.468722 7.733397 6.591583 6.639701 6.483991 27 H 6.504892 7.421588 6.684322 5.417235 5.466944 28 H 5.011907 5.514756 5.183736 3.187977 3.558594 29 C 4.661657 3.152881 4.413469 3.615671 4.458905 30 H 5.006744 3.658919 5.113362 3.504455 4.245770 31 H 5.270151 3.590482 4.851059 4.673482 5.461092 32 H 3.596611 2.065002 3.395708 3.142159 3.869033 33 H 6.406154 5.051934 5.897745 4.667265 5.705913 34 H 6.136401 5.201205 5.387404 4.437174 5.521906 16 17 18 19 20 16 H 0.000000 17 H 1.765606 0.000000 18 C 3.286974 4.039888 0.000000 19 C 3.262274 4.544069 1.408810 0.000000 20 C 4.526408 5.878930 2.449057 1.395020 0.000000 21 C 5.543386 6.669587 2.833267 2.417051 1.396571 22 C 5.566874 6.351660 2.447605 2.781131 2.411964 23 C 4.592106 5.136879 1.406440 2.401451 2.783512 24 H 5.073821 5.259043 2.163758 3.395692 3.870552 25 H 6.566541 7.224230 3.426860 3.868470 3.399570 26 H 6.529654 7.716948 3.920349 3.403535 2.158552 27 H 4.938970 6.471562 3.428969 2.154949 1.087325 28 H 2.643286 4.164191 2.167146 1.089017 2.140012 29 C 4.144915 2.846028 5.520928 6.259354 7.645069 30 H 3.977214 2.519303 5.929359 6.566823 7.959547 31 H 5.241663 3.881302 6.421831 7.239386 8.610733 32 H 3.894828 2.535908 4.787776 5.700113 7.059624 33 H 4.705310 4.079317 6.303607 6.673724 8.006096 34 H 4.247756 4.389741 5.013631 5.153030 6.343223 21 22 23 24 25 21 C 0.000000 22 C 1.394829 0.000000 23 C 2.418675 1.397184 0.000000 24 H 3.393512 2.141494 1.087276 0.000000 25 H 2.155928 1.087361 2.155816 2.458196 0.000000 26 H 1.087083 2.157556 3.405464 4.289468 2.487393 27 H 2.157459 3.399253 3.870816 4.957874 4.300928 28 H 3.393586 3.869908 3.396836 4.310122 4.957268 29 C 8.336841 7.817933 6.466716 6.314054 8.591443 30 H 8.726332 8.277878 6.945789 6.849185 9.086670 31 H 9.233860 8.629467 7.259804 6.993172 9.337598 32 H 7.617477 6.980063 5.599926 5.350817 7.693153 33 H 8.910067 8.655939 7.436300 7.514089 9.535880 34 H 7.270386 7.186375 6.156424 6.441973 8.100106 26 27 28 29 30 26 H 0.000000 27 H 2.488221 0.000000 28 H 4.288955 2.457082 0.000000 29 C 9.420025 8.310079 5.925557 0.000000 30 H 9.805035 8.564981 6.139831 1.099062 0.000000 31 H 10.315869 9.307439 6.953558 1.098457 1.759150 32 H 8.703802 7.822106 5.535917 1.090116 1.771847 33 H 9.943109 8.464113 6.093808 2.184013 2.578021 34 H 8.231425 6.729495 4.596553 3.495595 4.119917 31 32 33 34 31 H 0.000000 32 H 1.765218 0.000000 33 H 2.494806 3.099642 0.000000 34 H 4.094647 3.853554 2.273883 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1743811 0.3336911 0.3261438 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7031716587 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002544 -0.001592 -0.000185 Rot= 1.000000 -0.000176 -0.000027 -0.000481 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) = -796.930298516 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 -0.000173024 -0.002494148 -0.000132786 2 6 0.000392186 0.003204434 0.000131852 3 6 -0.001059922 0.000686181 0.000313580 4 1 0.000917679 -0.001626382 -0.000368315 5 6 -0.000126896 -0.000147437 0.000062165 6 1 -0.000001231 0.000038194 0.000005538 7 1 0.000005476 0.000007494 0.000009852 8 1 0.000036533 -0.000083355 0.000025882 9 14 0.000084600 0.000093105 0.000014004 10 6 -0.000017764 -0.000099496 -0.000066560 11 1 0.000041150 0.000000476 -0.000012190 12 1 -0.000041753 0.000003805 -0.000123220 13 1 -0.000020824 0.000018833 -0.000039635 14 6 0.000035459 0.000010003 -0.000003361 15 1 -0.000005953 0.000003474 -0.000000583 16 1 -0.000013493 0.000004548 0.000006580 17 1 -0.000017059 0.000027114 0.000051705 18 6 0.000015716 0.000032280 -0.000042099 19 6 -0.000039043 -0.000013351 -0.000013041 20 6 0.000010466 -0.000008653 0.000034164 21 6 0.000016434 0.000039956 -0.000025926 22 6 -0.000043148 -0.000030818 -0.000014019 23 6 0.000023881 -0.000009464 0.000033123 24 1 0.000001034 0.000009732 0.000014039 25 1 0.000009892 0.000009159 0.000003663 26 1 -0.000004095 0.000004459 0.000007500 27 1 -0.000004413 0.000006389 -0.000002308 28 1 -0.000000883 -0.000002739 0.000008397 29 6 0.000004797 0.000113905 -0.000009416 30 1 -0.000007686 -0.000012759 0.000023632 31 1 0.000001391 -0.000026399 0.000011258 32 1 -0.000010044 0.000067402 0.000080761 33 1 -0.000013691 0.000007989 0.000004713 34 1 0.000004228 0.000166071 0.000011050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204434 RMS 0.000466538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550449 RMS 0.000200068 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= -2.35D-05 DEPred=-2.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.2436D+00 5.6860D-01 Trust test= 1.01D+00 RLast= 1.90D-01 DXMaxT set to 7.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00043 0.00089 0.00177 0.00193 0.00259 Eigenvalues --- 0.00555 0.00987 0.01287 0.02003 0.02062 Eigenvalues --- 0.02091 0.02139 0.02168 0.02268 0.02351 Eigenvalues --- 0.02378 0.02465 0.02512 0.02771 0.02890 Eigenvalues --- 0.03156 0.03519 0.03683 0.04220 0.04520 Eigenvalues --- 0.04879 0.05132 0.05351 0.05411 0.05451 Eigenvalues --- 0.06815 0.07066 0.08145 0.09276 0.11723 Eigenvalues --- 0.12383 0.12789 0.12938 0.13323 0.13745 Eigenvalues --- 0.14080 0.14340 0.14914 0.15015 0.15215 Eigenvalues --- 0.15581 0.15888 0.15898 0.15993 0.16083 Eigenvalues --- 0.16108 0.16381 0.16401 0.16681 0.17263 Eigenvalues --- 0.17349 0.18631 0.18829 0.19782 0.20047 Eigenvalues --- 0.20116 0.21968 0.21995 0.23174 0.28193 Eigenvalues --- 0.28811 0.32542 0.33504 0.33716 0.33823 Eigenvalues --- 0.33905 0.33994 0.34042 0.34076 0.34111 Eigenvalues --- 0.34305 0.34352 0.34417 0.34549 0.34629 Eigenvalues --- 0.34765 0.34967 0.35111 0.35129 0.35139 Eigenvalues --- 0.35159 0.35225 0.36484 0.41434 0.41621 Eigenvalues --- 0.42069 0.45488 0.45728 0.46653 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.67958089D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94793 0.05207 Iteration 1 RMS(Cart)= 0.01124791 RMS(Int)= 0.00007382 Iteration 2 RMS(Cart)= 0.00008109 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53147 -0.00001 0.00000 -0.00001 -0.00001 2.53146 R2 2.83697 0.00006 0.00000 -0.00014 -0.00014 2.83683 R3 2.06220 0.00000 0.00000 0.00002 0.00001 2.06221 R4 2.87075 -0.00011 0.00001 -0.00004 -0.00003 2.87071 R5 2.06608 -0.00001 0.00000 -0.00002 -0.00002 2.06606 R6 2.08398 -0.00001 0.00001 -0.00005 -0.00003 2.08394 R7 2.92808 0.00018 -0.00002 0.00055 0.00053 2.92861 R8 3.64058 -0.00011 0.00003 -0.00060 -0.00056 3.64001 R9 2.07420 -0.00002 -0.00001 0.00000 0.00000 2.07419 R10 2.07250 0.00001 0.00000 0.00000 0.00000 2.07250 R11 2.07054 0.00002 0.00000 0.00006 0.00006 2.07059 R12 3.58788 -0.00004 0.00003 0.00034 0.00036 3.58824 R13 3.58024 0.00003 -0.00001 0.00025 0.00024 3.58049 R14 3.59609 0.00000 0.00000 -0.00009 -0.00009 3.59600 R15 2.07289 -0.00002 0.00000 -0.00014 -0.00014 2.07275 R16 2.06824 0.00010 0.00000 0.00021 0.00021 2.06845 R17 2.07161 -0.00004 0.00000 -0.00005 -0.00005 2.07157 R18 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R19 2.07184 -0.00001 0.00000 -0.00001 -0.00001 2.07183 R20 2.06811 -0.00003 0.00001 0.00004 0.00004 2.06816 R21 2.66226 -0.00003 0.00000 -0.00009 -0.00009 2.66218 R22 2.65779 0.00004 -0.00001 0.00006 0.00005 2.65784 R23 2.63621 0.00001 -0.00001 0.00007 0.00006 2.63627 R24 2.05794 -0.00001 0.00000 -0.00009 -0.00009 2.05786 R25 2.63914 -0.00003 0.00001 -0.00008 -0.00007 2.63907 R26 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R27 2.63584 0.00002 -0.00001 0.00006 0.00005 2.63590 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.64029 -0.00002 0.00001 -0.00002 -0.00001 2.64029 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05465 0.00000 0.00000 0.00008 0.00008 2.05473 R32 2.07693 -0.00001 0.00000 -0.00002 -0.00002 2.07691 R33 2.07578 0.00001 0.00000 0.00016 0.00015 2.07594 R34 2.06002 0.00007 0.00000 -0.00027 -0.00027 2.05975 A1 2.27121 -0.00017 -0.00004 0.00036 0.00031 2.27152 A2 2.02406 0.00010 0.00000 0.00011 0.00011 2.02417 A3 1.98720 0.00007 0.00003 -0.00028 -0.00026 1.98694 A4 2.32840 -0.00032 -0.00005 0.00082 0.00077 2.32917 A5 2.00138 0.00015 0.00000 -0.00025 -0.00025 2.00113 A6 1.95331 0.00016 0.00005 -0.00060 -0.00055 1.95276 A7 1.82028 0.00009 -0.00007 0.00096 0.00089 1.82117 A8 1.92302 -0.00011 0.00008 -0.00048 -0.00040 1.92263 A9 2.15413 -0.00001 0.00000 0.00049 0.00049 2.15461 A10 1.85313 -0.00056 0.00016 -0.00032 -0.00017 1.85296 A11 1.73221 0.00051 -0.00045 0.00205 0.00159 1.73381 A12 1.94226 0.00004 0.00022 -0.00213 -0.00192 1.94034 A13 1.93930 -0.00006 0.00000 -0.00023 -0.00023 1.93906 A14 1.94614 -0.00003 0.00001 -0.00025 -0.00024 1.94590 A15 1.93740 0.00015 -0.00001 0.00073 0.00072 1.93812 A16 1.87753 0.00002 0.00001 -0.00016 -0.00015 1.87738 A17 1.87288 -0.00003 -0.00001 -0.00010 -0.00011 1.87278 A18 1.88763 -0.00005 0.00001 -0.00002 -0.00001 1.88762 A19 2.00063 -0.00025 0.00037 -0.00240 -0.00203 1.99860 A20 1.94951 0.00018 -0.00020 0.00140 0.00119 1.95071 A21 1.82235 0.00003 -0.00013 0.00026 0.00013 1.82248 A22 1.93329 0.00000 -0.00011 -0.00031 -0.00042 1.93287 A23 1.86940 0.00017 -0.00006 0.00146 0.00140 1.87079 A24 1.87953 -0.00013 0.00013 -0.00023 -0.00010 1.87943 A25 1.91849 -0.00002 -0.00015 0.00166 0.00151 1.92000 A26 1.97537 -0.00011 -0.00011 -0.00091 -0.00103 1.97435 A27 1.94810 0.00002 0.00022 -0.00074 -0.00052 1.94758 A28 1.86930 0.00007 -0.00005 0.00067 0.00063 1.86993 A29 1.87647 0.00002 -0.00001 0.00000 -0.00001 1.87646 A30 1.87166 0.00003 0.00011 -0.00064 -0.00053 1.87113 A31 1.92551 -0.00001 0.00006 -0.00066 -0.00059 1.92491 A32 1.94078 0.00001 0.00006 0.00073 0.00078 1.94157 A33 1.95949 0.00004 -0.00010 -0.00017 -0.00027 1.95922 A34 1.87529 -0.00001 0.00001 0.00009 0.00010 1.87539 A35 1.88507 -0.00003 -0.00001 -0.00020 -0.00022 1.88486 A36 1.87449 -0.00001 -0.00001 0.00021 0.00021 1.87469 A37 2.10004 -0.00004 0.00005 0.00007 0.00012 2.10016 A38 2.13966 0.00005 -0.00005 -0.00013 -0.00018 2.13948 A39 2.04347 -0.00001 0.00000 0.00006 0.00006 2.04353 A40 2.12455 0.00001 0.00000 -0.00005 -0.00006 2.12449 A41 2.09124 0.00000 -0.00002 0.00001 -0.00001 2.09123 A42 2.06740 -0.00001 0.00002 0.00004 0.00006 2.06746 A43 2.09362 0.00000 0.00000 0.00005 0.00005 2.09367 A44 2.09386 0.00000 0.00001 -0.00008 -0.00007 2.09379 A45 2.09569 0.00000 -0.00001 0.00003 0.00002 2.09572 A46 2.08660 0.00000 0.00000 -0.00002 -0.00002 2.08658 A47 2.09782 0.00001 -0.00001 0.00000 -0.00001 2.09782 A48 2.09876 0.00000 0.00001 0.00002 0.00002 2.09879 A49 2.09543 0.00000 -0.00001 0.00001 0.00000 2.09543 A50 2.09571 -0.00002 0.00001 0.00002 0.00003 2.09573 A51 2.09205 0.00001 0.00000 -0.00003 -0.00003 2.09202 A52 2.12269 0.00000 0.00001 -0.00004 -0.00003 2.12266 A53 2.09153 0.00001 -0.00001 0.00024 0.00022 2.09176 A54 2.06896 -0.00001 0.00001 -0.00020 -0.00019 2.06877 A55 1.94376 0.00002 0.00008 -0.00158 -0.00149 1.94227 A56 1.92274 0.00001 -0.00005 0.00080 0.00074 1.92348 A57 1.97328 0.00001 -0.00005 0.00048 0.00042 1.97370 A58 1.85631 0.00000 -0.00001 0.00014 0.00013 1.85644 A59 1.88613 -0.00005 0.00006 -0.00042 -0.00035 1.88578 A60 1.87661 0.00001 -0.00003 0.00061 0.00058 1.87720 D1 -0.03912 0.00055 -0.00073 0.00904 0.00831 -0.03082 D2 3.08616 -0.00026 -0.00022 0.00623 0.00601 3.09217 D3 -3.13690 0.00048 -0.00035 0.00340 0.00305 -3.13385 D4 -0.01162 -0.00032 0.00015 0.00060 0.00075 -0.01087 D5 2.06333 -0.00003 -0.00023 0.01093 0.01070 2.07403 D6 -2.16443 -0.00001 -0.00022 0.01063 0.01041 -2.15401 D7 -0.06434 0.00002 -0.00033 0.01230 0.01197 -0.05237 D8 -1.12134 0.00004 -0.00060 0.01648 0.01587 -1.10546 D9 0.93410 0.00006 -0.00059 0.01618 0.01558 0.94968 D10 3.03418 0.00008 -0.00070 0.01785 0.01714 3.05133 D11 -2.53073 -0.00155 0.00000 0.00000 0.00000 -2.53073 D12 1.77020 -0.00091 -0.00018 0.00009 -0.00009 1.77011 D13 -0.58430 -0.00081 -0.00065 0.00372 0.00307 -0.58123 D14 0.62684 -0.00076 -0.00049 0.00275 0.00225 0.62909 D15 -1.35542 -0.00012 -0.00068 0.00284 0.00216 -1.35326 D16 2.57327 -0.00002 -0.00114 0.00647 0.00533 2.57859 D17 0.88460 -0.00002 0.00012 0.00071 0.00083 0.88544 D18 2.97905 -0.00006 0.00013 0.00019 0.00033 2.97938 D19 -1.19815 -0.00004 0.00014 0.00050 0.00065 -1.19751 D20 -1.07655 0.00021 0.00008 -0.00001 0.00007 -1.07648 D21 1.01790 0.00017 0.00009 -0.00053 -0.00044 1.01746 D22 3.12388 0.00019 0.00010 -0.00022 -0.00012 3.12377 D23 -2.94428 -0.00012 0.00043 -0.00131 -0.00088 -2.94515 D24 -0.84983 -0.00016 0.00045 -0.00183 -0.00138 -0.85121 D25 1.25615 -0.00014 0.00045 -0.00152 -0.00106 1.25509 D26 1.60197 -0.00035 -0.00062 -0.00960 -0.01022 1.59175 D27 -0.61516 -0.00029 -0.00060 -0.00836 -0.00896 -0.62412 D28 -2.64147 -0.00025 -0.00058 -0.00891 -0.00949 -2.65096 D29 -2.69106 0.00017 -0.00107 -0.00650 -0.00757 -2.69863 D30 1.37500 0.00023 -0.00104 -0.00527 -0.00631 1.36869 D31 -0.65131 0.00027 -0.00103 -0.00581 -0.00684 -0.65815 D32 -0.74517 -0.00020 -0.00104 -0.00658 -0.00762 -0.75279 D33 -2.96230 -0.00014 -0.00102 -0.00535 -0.00636 -2.96866 D34 1.29458 -0.00010 -0.00100 -0.00589 -0.00689 1.28768 D35 2.98404 -0.00001 -0.00266 -0.00796 -0.01062 2.97341 D36 -1.20998 -0.00001 -0.00290 -0.00655 -0.00945 -1.21942 D37 0.90353 -0.00003 -0.00268 -0.00859 -0.01127 0.89226 D38 -1.07374 0.00003 -0.00273 -0.00830 -0.01103 -1.08477 D39 1.01543 0.00003 -0.00297 -0.00688 -0.00985 1.00558 D40 3.12893 0.00001 -0.00275 -0.00892 -0.01167 3.11726 D41 0.97140 -0.00002 -0.00267 -0.00789 -0.01056 0.96084 D42 3.06057 -0.00002 -0.00290 -0.00648 -0.00939 3.05119 D43 -1.10911 -0.00004 -0.00269 -0.00852 -0.01121 -1.12032 D44 -2.99421 -0.00008 -0.00070 0.01181 0.01112 -2.98309 D45 -0.91526 -0.00009 -0.00061 0.01197 0.01135 -0.90390 D46 1.18543 -0.00006 -0.00065 0.01264 0.01199 1.19741 D47 1.03587 0.00011 -0.00094 0.01417 0.01323 1.04910 D48 3.11482 0.00011 -0.00085 0.01432 0.01347 3.12829 D49 -1.06768 0.00013 -0.00089 0.01499 0.01410 -1.05358 D50 -1.00304 -0.00002 -0.00088 0.01273 0.01185 -0.99119 D51 1.07592 -0.00003 -0.00080 0.01288 0.01208 1.08800 D52 -3.10659 0.00000 -0.00084 0.01355 0.01271 -3.09387 D53 1.15824 0.00012 0.00092 0.00790 0.00882 1.16706 D54 -1.97865 0.00011 0.00110 0.00782 0.00892 -1.96973 D55 -2.99638 -0.00007 0.00125 0.00598 0.00723 -2.98916 D56 0.14991 -0.00008 0.00143 0.00590 0.00733 0.15724 D57 -0.91624 -0.00004 0.00116 0.00627 0.00743 -0.90881 D58 2.23005 -0.00005 0.00133 0.00619 0.00753 2.23758 D59 -3.13535 -0.00001 0.00016 -0.00012 0.00004 -3.13531 D60 0.00935 -0.00001 0.00019 -0.00018 0.00001 0.00936 D61 0.00179 0.00000 -0.00001 -0.00005 -0.00006 0.00174 D62 -3.13669 0.00000 0.00002 -0.00011 -0.00009 -3.13678 D63 3.13451 0.00001 -0.00016 -0.00008 -0.00024 3.13427 D64 -0.00786 0.00000 -0.00018 -0.00020 -0.00038 -0.00823 D65 -0.00252 0.00000 0.00001 -0.00016 -0.00014 -0.00267 D66 3.13829 -0.00001 0.00000 -0.00027 -0.00028 3.13801 D67 -0.00002 0.00000 0.00000 0.00015 0.00015 0.00013 D68 -3.14011 0.00000 0.00001 0.00016 0.00017 -3.13994 D69 3.13851 0.00000 -0.00003 0.00021 0.00018 3.13869 D70 -0.00158 0.00000 -0.00001 0.00021 0.00020 -0.00138 D71 -0.00111 0.00000 0.00001 -0.00005 -0.00004 -0.00116 D72 3.14146 0.00000 0.00001 -0.00005 -0.00004 3.14142 D73 3.13898 0.00000 -0.00001 -0.00006 -0.00007 3.13891 D74 -0.00163 0.00000 0.00000 -0.00006 -0.00006 -0.00170 D75 0.00040 0.00000 0.00000 -0.00015 -0.00015 0.00024 D76 -3.14080 0.00000 0.00000 -0.00003 -0.00002 -3.14082 D77 3.14101 0.00000 -0.00001 -0.00015 -0.00015 3.14086 D78 -0.00018 0.00000 0.00000 -0.00003 -0.00003 -0.00021 D79 0.00148 0.00000 -0.00001 0.00026 0.00025 0.00173 D80 -3.13935 0.00001 0.00001 0.00037 0.00038 -3.13896 D81 -3.14051 0.00000 -0.00001 0.00014 0.00012 -3.14039 D82 0.00185 0.00000 0.00000 0.00025 0.00026 0.00210 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.045911 0.001800 NO RMS Displacement 0.011247 0.001200 NO Predicted change in Energy=-7.283691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493332 0.509546 -0.248876 2 6 0 1.691901 0.399888 0.339272 3 6 0 2.141177 0.318718 1.788159 4 1 0 3.101514 0.860476 1.807196 5 6 0 2.466153 -1.148939 2.165124 6 1 0 3.146542 -1.603440 1.433512 7 1 0 2.946458 -1.214184 3.148917 8 1 0 1.556880 -1.759910 2.187970 9 14 0 1.242400 1.224900 3.230840 10 6 0 -0.112938 0.202054 4.080752 11 1 0 -0.454766 0.713078 4.989097 12 1 0 -0.992650 0.044651 3.448747 13 1 0 0.254555 -0.787253 4.377282 14 6 0 0.570569 2.912131 2.690628 15 1 0 0.209306 3.473742 3.560367 16 1 0 1.350389 3.515071 2.210668 17 1 0 -0.256598 2.820655 1.979862 18 6 0 2.607206 1.532241 4.520786 19 6 0 3.664213 2.420321 4.240311 20 6 0 4.683690 2.661525 5.161541 21 6 0 4.672737 2.014587 6.399143 22 6 0 3.637641 1.130806 6.704318 23 6 0 2.620567 0.896714 5.775409 24 1 0 1.824580 0.204912 6.040126 25 1 0 3.620284 0.623026 7.665674 26 1 0 5.465300 2.199562 7.119826 27 1 0 5.485118 3.354050 4.915753 28 1 0 3.695482 2.940016 3.283862 29 6 0 -0.880266 0.558071 0.354806 30 1 0 -1.386920 1.504187 0.117993 31 1 0 -1.506865 -0.241651 -0.063054 32 1 0 -0.875321 0.439665 1.438319 33 1 0 0.496967 0.537228 -1.339794 34 1 0 2.535950 0.340201 -0.353079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339593 0.000000 3 C 2.627037 1.519116 0.000000 4 H 3.339641 2.086613 1.102774 0.000000 5 C 3.531288 2.516360 1.549751 2.137649 0.000000 6 H 3.786114 2.706781 2.198005 2.492499 1.097614 7 H 4.531453 3.474658 2.202255 2.475575 1.096721 8 H 3.495681 2.846163 2.195893 3.065502 1.095712 9 Si 3.630600 3.040372 1.926212 2.369783 2.875488 10 C 4.382670 4.158757 3.217239 3.991901 3.485186 11 H 5.326976 5.130998 4.140102 4.774238 4.469194 12 H 4.012068 4.123329 3.557181 4.485804 3.877584 13 H 4.810410 4.447561 3.389111 4.174390 3.148908 14 C 3.797244 3.619064 3.163392 3.375710 4.512391 15 H 4.835025 4.692773 4.102075 4.274065 5.330032 16 H 3.977070 3.650085 3.319718 3.205635 4.795830 17 H 3.297104 3.514015 3.470701 3.892176 4.817195 18 C 5.316394 4.427761 3.026064 2.838868 3.571800 19 C 5.818793 4.815628 3.570633 2.944451 4.298996 20 C 7.173753 6.109017 4.830406 4.122946 5.330631 21 C 7.995545 6.943679 5.526838 4.988656 5.727462 22 C 7.656341 6.695817 5.202644 4.933793 5.212859 23 C 6.400550 5.537224 4.057346 3.997416 4.152433 24 H 6.435571 5.705730 4.265256 4.469678 4.154536 25 H 8.510629 7.579223 6.068405 5.886192 5.893040 26 H 9.048447 7.965757 6.558509 5.966965 6.690024 27 H 7.725447 6.637752 5.493361 4.643555 6.079228 28 H 5.351747 4.374609 3.394730 2.618745 4.413885 29 C 1.501186 2.577073 3.352747 4.249172 4.170090 30 H 2.158529 3.278350 4.079492 4.838782 5.106465 31 H 2.144672 3.287179 4.129070 5.094083 4.644655 32 H 2.173643 2.792868 3.039124 4.016014 3.770590 33 H 1.091275 2.065427 3.540517 4.097768 4.359507 34 H 2.052273 1.093311 2.177431 2.292888 2.926389 6 7 8 9 10 6 H 0.000000 7 H 1.770358 0.000000 8 H 1.766554 1.775432 0.000000 9 Si 3.854303 2.976517 3.177352 0.000000 10 C 4.570766 3.497706 3.196908 1.898817 0.000000 11 H 5.565776 4.320755 4.243666 2.496759 1.096851 12 H 4.889815 4.146219 3.368398 2.536911 1.094577 13 H 4.206606 2.989564 2.726756 2.517723 1.096225 14 C 5.348491 4.783445 4.801399 1.894712 3.121561 15 H 6.239283 5.444075 5.575890 2.496631 3.328451 16 H 5.479898 5.078740 5.279069 2.509441 4.076104 17 H 5.608251 5.282631 4.930881 2.521582 3.360275 18 C 4.433355 3.088683 4.169348 1.902922 3.059773 19 C 4.933230 3.862116 5.111485 2.883269 4.383267 20 C 5.869494 4.699974 6.178038 4.199283 5.497703 21 C 6.330631 4.895812 6.456730 4.735923 5.618087 22 C 5.958077 4.314810 5.751799 4.220318 4.670387 23 C 5.037806 3.385345 4.588986 2.912367 3.290359 24 H 5.122364 3.410503 4.332585 3.044897 2.755563 25 H 6.634864 4.922446 6.319909 5.067972 5.192863 26 H 7.223132 5.810882 7.434808 5.822977 6.659035 27 H 6.493970 5.516817 7.001745 5.037148 6.478467 28 H 4.936408 4.223344 5.278627 2.993668 4.757682 29 C 4.695840 5.058830 3.830563 3.636199 3.820762 30 H 5.651567 5.945940 4.858507 4.084255 4.361427 31 H 5.074286 5.576259 4.093747 4.534200 4.394433 32 H 4.511062 4.501928 3.363883 2.883482 2.760460 33 H 4.392485 5.405180 4.341126 4.681800 5.465039 34 H 2.709699 3.853389 3.438891 3.911577 5.166677 11 12 13 14 15 11 H 0.000000 12 H 1.763176 0.000000 13 H 1.768742 1.763452 0.000000 14 C 3.342171 3.352735 4.078003 0.000000 15 H 3.178605 3.635357 4.338834 1.096524 0.000000 16 H 4.339288 4.366518 4.940148 1.096366 1.767899 17 H 3.679218 3.225770 4.361869 1.094423 1.772451 18 C 3.204063 4.039944 3.306904 3.066180 3.231371 19 C 4.521211 5.287414 4.683274 3.494857 3.675378 20 C 5.498174 6.480935 5.668013 4.804787 4.821158 21 C 5.474801 6.684466 5.608793 5.602361 5.487259 22 C 4.456936 5.763511 4.532032 5.356281 5.208384 23 C 3.179573 4.381176 3.223123 4.216666 4.166733 24 H 2.560920 3.831150 2.492873 4.485612 4.409486 25 H 4.876291 6.276635 4.912285 6.268321 6.051025 26 H 6.465047 7.734700 6.602612 6.639574 6.474470 27 H 6.500949 7.420626 6.693215 5.412879 5.448448 28 H 5.009156 5.512613 5.189228 3.180847 3.537618 29 C 4.656365 3.138264 4.390676 3.619750 4.468102 30 H 5.022193 3.657816 5.107512 3.525978 4.275163 31 H 5.248109 3.560778 4.808001 4.673846 5.466130 32 H 3.586034 2.052224 3.379268 3.126014 3.858125 33 H 6.402466 5.039019 5.873497 4.678662 5.719916 34 H 6.133698 5.195406 5.371427 4.443162 5.526971 16 17 18 19 20 16 H 0.000000 17 H 1.765756 0.000000 18 C 3.293607 4.039514 0.000000 19 C 3.266758 4.543419 1.408764 0.000000 20 C 4.532889 5.878337 2.449007 1.395055 0.000000 21 C 5.552727 6.669193 2.833250 2.417084 1.396535 22 C 5.577555 6.351470 2.447603 2.781166 2.411946 23 C 4.601795 5.136711 1.406468 2.401478 2.783499 24 H 5.083971 5.259197 2.163955 3.395824 3.870578 25 H 6.578255 7.224143 3.426853 3.868502 3.399558 26 H 6.539334 7.716547 3.920336 3.403565 2.158519 27 H 4.943621 6.470801 3.428901 2.154940 1.087331 28 H 2.642327 4.163364 2.167062 1.088970 2.140044 29 C 4.142934 2.854656 5.519679 6.262381 7.647668 30 H 3.989461 2.545049 5.944612 6.583825 7.976786 31 H 5.238958 3.887724 6.409670 7.234991 8.605103 32 H 3.874072 2.518968 4.777375 5.690477 7.049939 33 H 4.711863 4.099026 6.307895 6.686932 8.019267 34 H 4.249488 4.403815 5.018026 5.167118 6.357072 21 22 23 24 25 21 C 0.000000 22 C 1.394856 0.000000 23 C 2.418695 1.397179 0.000000 24 H 3.393497 2.141406 1.087319 0.000000 25 H 2.155968 1.087358 2.155792 2.458003 0.000000 26 H 1.087086 2.157597 3.405492 4.289432 2.487469 27 H 2.157445 3.399257 3.870808 4.957905 4.300948 28 H 3.393586 3.869897 3.396812 4.310228 4.957255 29 C 8.336144 7.813822 6.461691 6.305853 8.585334 30 H 8.742585 8.292484 6.959550 6.861013 9.100331 31 H 9.221610 8.610860 7.240113 6.967550 9.314965 32 H 7.607306 6.969594 5.589318 5.340524 7.682710 33 H 8.916882 8.655859 7.434044 7.505745 9.532099 34 H 7.277495 7.186489 6.154285 6.434082 8.096676 26 27 28 29 30 26 H 0.000000 27 H 2.488206 0.000000 28 H 4.288957 2.457089 0.000000 29 C 9.419459 8.314918 5.932159 0.000000 30 H 9.821514 8.582855 6.157527 1.099052 0.000000 31 H 10.303611 9.306203 6.956240 1.098539 1.759294 32 H 8.693689 7.812897 5.527208 1.089975 1.771497 33 H 9.950520 8.482217 6.114089 2.183775 2.570833 34 H 8.239091 6.748442 4.618538 3.495583 4.118941 31 32 33 34 31 H 0.000000 32 H 1.765549 0.000000 33 H 2.500412 3.100098 0.000000 34 H 4.094755 3.854318 2.273736 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1755385 0.3335218 0.3262706 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7627880143 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000573 0.000227 -0.000892 Rot= 1.000000 -0.000031 0.000048 0.000006 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) = -796.930305383 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 -0.000161413 -0.002167243 -0.000031592 2 6 0.000498744 0.003048583 0.000062625 3 6 -0.001211804 0.000627531 0.000361992 4 1 0.000907379 -0.001571567 -0.000356029 5 6 -0.000042308 -0.000115380 -0.000021668 6 1 -0.000002431 0.000028017 -0.000002171 7 1 -0.000008942 0.000005433 -0.000001103 8 1 0.000030041 -0.000020839 -0.000001518 9 14 0.000018084 0.000123386 0.000058793 10 6 0.000028438 -0.000138286 -0.000065726 11 1 0.000021230 0.000047389 -0.000017647 12 1 0.000014620 0.000031772 0.000041289 13 1 0.000000587 -0.000001448 0.000041044 14 6 0.000058976 -0.000036084 0.000020654 15 1 -0.000017936 0.000010217 -0.000014733 16 1 -0.000021532 -0.000002796 0.000002867 17 1 -0.000002567 0.000048355 0.000002874 18 6 -0.000037587 0.000003057 -0.000014688 19 6 -0.000017969 -0.000024553 -0.000007149 20 6 0.000011272 -0.000002691 0.000003925 21 6 0.000008791 0.000026884 -0.000012390 22 6 -0.000039995 -0.000022810 -0.000017254 23 6 0.000031335 -0.000014949 0.000059302 24 1 -0.000005075 0.000016313 -0.000036817 25 1 0.000010905 0.000013110 0.000007162 26 1 -0.000007292 0.000003232 0.000007788 27 1 -0.000003485 0.000001051 -0.000000097 28 1 -0.000009206 0.000013878 -0.000003304 29 6 -0.000008488 0.000062778 -0.000088323 30 1 -0.000012476 -0.000016611 0.000032287 31 1 -0.000006987 -0.000010711 0.000026338 32 1 -0.000034521 0.000007568 -0.000031752 33 1 0.000006156 -0.000023256 0.000009957 34 1 0.000005455 0.000050670 -0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048583 RMS 0.000440524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490250 RMS 0.000183646 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= -6.87D-06 DEPred=-7.28D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 1.2436D+00 2.0565D-01 Trust test= 9.43D-01 RLast= 6.85D-02 DXMaxT set to 7.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00041 0.00088 0.00174 0.00196 0.00261 Eigenvalues --- 0.00537 0.00988 0.01286 0.01995 0.02022 Eigenvalues --- 0.02094 0.02139 0.02167 0.02268 0.02365 Eigenvalues --- 0.02378 0.02433 0.02530 0.02828 0.02865 Eigenvalues --- 0.03057 0.03502 0.03716 0.04305 0.04533 Eigenvalues --- 0.04877 0.05131 0.05340 0.05415 0.05441 Eigenvalues --- 0.06810 0.07065 0.08070 0.09369 0.11723 Eigenvalues --- 0.12487 0.12757 0.12941 0.13355 0.13737 Eigenvalues --- 0.14089 0.14373 0.14929 0.15086 0.15210 Eigenvalues --- 0.15612 0.15883 0.15909 0.15992 0.16079 Eigenvalues --- 0.16108 0.16380 0.16430 0.16609 0.17147 Eigenvalues --- 0.17361 0.18676 0.18937 0.19801 0.20050 Eigenvalues --- 0.20145 0.21966 0.21995 0.23175 0.28197 Eigenvalues --- 0.29664 0.32542 0.33545 0.33713 0.33823 Eigenvalues --- 0.33893 0.33994 0.34041 0.34076 0.34113 Eigenvalues --- 0.34316 0.34375 0.34430 0.34561 0.34652 Eigenvalues --- 0.34774 0.34965 0.35113 0.35129 0.35140 Eigenvalues --- 0.35160 0.35225 0.36461 0.41455 0.41632 Eigenvalues --- 0.44580 0.45497 0.45734 0.46651 0.60450 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.46027565D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95750 0.08501 -0.04250 Iteration 1 RMS(Cart)= 0.00482409 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53146 0.00006 0.00000 0.00007 0.00007 2.53153 R2 2.83683 0.00004 0.00001 0.00004 0.00005 2.83688 R3 2.06221 -0.00001 0.00000 0.00000 0.00000 2.06221 R4 2.87071 0.00000 0.00000 -0.00001 -0.00001 2.87070 R5 2.06606 0.00001 0.00000 0.00005 0.00005 2.06611 R6 2.08394 0.00001 -0.00001 0.00002 0.00001 2.08395 R7 2.92861 0.00008 0.00000 0.00038 0.00037 2.92898 R8 3.64001 0.00006 0.00000 -0.00008 -0.00009 3.63993 R9 2.07419 -0.00001 0.00000 -0.00006 -0.00005 2.07414 R10 2.07250 -0.00001 0.00000 -0.00001 0.00000 2.07250 R11 2.07059 -0.00001 0.00000 -0.00006 -0.00006 2.07054 R12 3.58824 -0.00001 -0.00004 -0.00014 -0.00018 3.58806 R13 3.58049 0.00001 0.00000 0.00013 0.00013 3.58061 R14 3.59600 -0.00005 0.00001 -0.00015 -0.00015 3.59585 R15 2.07275 0.00000 0.00000 0.00002 0.00002 2.07277 R16 2.06845 -0.00004 -0.00001 -0.00008 -0.00008 2.06837 R17 2.07157 0.00001 0.00000 -0.00001 0.00000 2.07156 R18 2.07213 0.00000 0.00000 0.00001 0.00001 2.07214 R19 2.07183 -0.00002 0.00000 -0.00003 -0.00003 2.07181 R20 2.06816 -0.00001 -0.00001 -0.00002 -0.00002 2.06814 R21 2.66218 -0.00002 0.00000 -0.00006 -0.00006 2.66212 R22 2.65784 0.00000 0.00000 0.00002 0.00002 2.65786 R23 2.63627 0.00001 0.00000 0.00002 0.00003 2.63630 R24 2.05786 0.00001 0.00001 0.00002 0.00002 2.05788 R25 2.63907 0.00000 0.00000 -0.00003 -0.00004 2.63903 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63590 0.00002 0.00000 0.00006 0.00006 2.63595 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64029 -0.00002 0.00000 -0.00005 -0.00006 2.64023 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05473 -0.00002 -0.00001 -0.00005 -0.00006 2.05468 R32 2.07691 -0.00001 0.00000 -0.00007 -0.00007 2.07684 R33 2.07594 0.00000 0.00000 0.00003 0.00003 2.07597 R34 2.05975 -0.00003 0.00001 -0.00008 -0.00007 2.05969 A1 2.27152 0.00016 0.00002 0.00087 0.00089 2.27241 A2 2.02417 -0.00009 -0.00001 -0.00039 -0.00040 2.02377 A3 1.98694 -0.00007 -0.00001 -0.00043 -0.00044 1.98650 A4 2.32917 0.00013 0.00001 0.00049 0.00050 2.32967 A5 2.00113 -0.00009 0.00001 -0.00030 -0.00030 2.00083 A6 1.95276 -0.00005 -0.00002 -0.00020 -0.00022 1.95254 A7 1.82117 0.00000 0.00002 0.00007 0.00009 1.82126 A8 1.92263 -0.00030 -0.00005 -0.00091 -0.00097 1.92166 A9 2.15461 0.00028 -0.00002 0.00079 0.00077 2.15538 A10 1.85296 -0.00049 -0.00012 0.00017 0.00005 1.85301 A11 1.73381 0.00040 0.00030 -0.00015 0.00015 1.73396 A12 1.94034 0.00004 -0.00009 0.00009 -0.00001 1.94033 A13 1.93906 -0.00004 0.00001 -0.00041 -0.00039 1.93867 A14 1.94590 -0.00001 0.00001 0.00001 0.00002 1.94592 A15 1.93812 0.00005 -0.00002 0.00025 0.00023 1.93835 A16 1.87738 0.00002 0.00000 0.00001 0.00001 1.87739 A17 1.87278 -0.00001 0.00001 0.00008 0.00010 1.87287 A18 1.88762 -0.00001 -0.00001 0.00006 0.00005 1.88768 A19 1.99860 -0.00002 -0.00022 -0.00079 -0.00101 1.99759 A20 1.95071 0.00000 0.00012 0.00066 0.00078 1.95148 A21 1.82248 0.00003 0.00010 0.00051 0.00061 1.82309 A22 1.93287 0.00005 0.00011 0.00069 0.00080 1.93367 A23 1.87079 -0.00003 -0.00001 -0.00018 -0.00019 1.87061 A24 1.87943 -0.00003 -0.00011 -0.00099 -0.00110 1.87834 A25 1.92000 -0.00009 0.00006 -0.00076 -0.00070 1.91930 A26 1.97435 0.00002 0.00014 0.00057 0.00071 1.97506 A27 1.94758 0.00004 -0.00015 -0.00010 -0.00025 1.94732 A28 1.86993 0.00001 0.00001 0.00004 0.00005 1.86998 A29 1.87646 0.00002 0.00001 0.00007 0.00008 1.87654 A30 1.87113 0.00000 -0.00006 0.00018 0.00012 1.87125 A31 1.92491 0.00002 -0.00003 -0.00018 -0.00021 1.92471 A32 1.94157 0.00000 -0.00008 -0.00040 -0.00047 1.94109 A33 1.95922 0.00006 0.00010 0.00116 0.00126 1.96048 A34 1.87539 -0.00001 -0.00001 -0.00020 -0.00021 1.87518 A35 1.88486 -0.00004 0.00002 -0.00033 -0.00031 1.88455 A36 1.87469 -0.00003 0.00000 -0.00011 -0.00011 1.87458 A37 2.10016 -0.00002 -0.00005 -0.00013 -0.00017 2.09999 A38 2.13948 0.00000 0.00005 0.00009 0.00014 2.13962 A39 2.04353 0.00001 0.00000 0.00005 0.00004 2.04357 A40 2.12449 0.00000 0.00001 -0.00001 -0.00001 2.12448 A41 2.09123 0.00000 0.00001 0.00000 0.00002 2.09125 A42 2.06746 0.00000 -0.00002 0.00001 -0.00001 2.06745 A43 2.09367 0.00000 0.00000 -0.00002 -0.00003 2.09365 A44 2.09379 0.00000 0.00000 0.00001 0.00001 2.09380 A45 2.09572 0.00000 0.00001 0.00001 0.00002 2.09573 A46 2.08658 0.00000 0.00000 0.00003 0.00003 2.08661 A47 2.09782 0.00001 0.00001 0.00003 0.00004 2.09786 A48 2.09879 -0.00001 -0.00001 -0.00006 -0.00007 2.09872 A49 2.09543 -0.00001 0.00001 -0.00002 -0.00001 2.09542 A50 2.09573 -0.00001 -0.00001 -0.00011 -0.00012 2.09561 A51 2.09202 0.00002 0.00000 0.00013 0.00013 2.09215 A52 2.12266 0.00000 0.00000 -0.00002 -0.00002 2.12264 A53 2.09176 -0.00004 0.00000 -0.00020 -0.00020 2.09156 A54 2.06877 0.00004 0.00000 0.00022 0.00022 2.06899 A55 1.94227 0.00004 0.00000 -0.00028 -0.00029 1.94198 A56 1.92348 0.00001 0.00001 0.00029 0.00030 1.92379 A57 1.97370 0.00003 0.00003 0.00032 0.00034 1.97404 A58 1.85644 -0.00001 0.00000 0.00012 0.00012 1.85657 A59 1.88578 -0.00004 -0.00003 -0.00031 -0.00035 1.88543 A60 1.87720 -0.00003 0.00000 -0.00015 -0.00015 1.87704 D1 -0.03082 0.00042 0.00024 0.00350 0.00374 -0.02707 D2 3.09217 -0.00035 -0.00007 0.00267 0.00259 3.09476 D3 -3.13385 0.00042 0.00016 0.00175 0.00190 -3.13194 D4 -0.01087 -0.00036 -0.00016 0.00091 0.00075 -0.01011 D5 2.07403 -0.00001 -0.00027 0.00321 0.00294 2.07697 D6 -2.15401 0.00001 -0.00026 0.00337 0.00311 -2.15091 D7 -0.05237 0.00000 -0.00024 0.00360 0.00336 -0.04900 D8 -1.10546 0.00000 -0.00018 0.00493 0.00475 -1.10071 D9 0.94968 0.00002 -0.00018 0.00510 0.00492 0.95460 D10 3.05133 0.00000 -0.00015 0.00533 0.00517 3.05650 D11 -2.53073 -0.00149 0.00000 0.00000 0.00000 -2.53073 D12 1.77011 -0.00080 0.00015 0.00017 0.00032 1.77043 D13 -0.58123 -0.00081 0.00040 0.00028 0.00068 -0.58054 D14 0.62909 -0.00073 0.00031 0.00082 0.00113 0.63022 D15 -1.35326 -0.00004 0.00046 0.00099 0.00145 -1.35181 D16 2.57859 -0.00005 0.00071 0.00110 0.00181 2.58040 D17 0.88544 -0.00017 -0.00013 0.00133 0.00120 0.88664 D18 2.97938 -0.00018 -0.00012 0.00108 0.00095 2.98033 D19 -1.19751 -0.00017 -0.00014 0.00133 0.00119 -1.19632 D20 -1.07648 0.00022 -0.00007 0.00159 0.00152 -1.07495 D21 1.01746 0.00021 -0.00006 0.00133 0.00128 1.01874 D22 3.12377 0.00022 -0.00008 0.00159 0.00151 3.12528 D23 -2.94515 -0.00002 -0.00031 0.00164 0.00133 -2.94382 D24 -0.85121 -0.00003 -0.00031 0.00139 0.00108 -0.85013 D25 1.25509 -0.00002 -0.00033 0.00164 0.00132 1.25641 D26 1.59175 -0.00016 0.00094 -0.00021 0.00073 1.59248 D27 -0.62412 -0.00021 0.00087 -0.00108 -0.00021 -0.62433 D28 -2.65096 -0.00019 0.00088 -0.00051 0.00037 -2.65059 D29 -2.69863 0.00030 0.00119 0.00013 0.00133 -2.69730 D30 1.36869 0.00025 0.00112 -0.00073 0.00039 1.36908 D31 -0.65815 0.00027 0.00113 -0.00017 0.00097 -0.65719 D32 -0.75279 -0.00004 0.00117 0.00028 0.00145 -0.75134 D33 -2.96866 -0.00009 0.00110 -0.00058 0.00052 -2.96814 D34 1.28768 -0.00007 0.00111 -0.00002 0.00109 1.28878 D35 2.97341 0.00000 0.00262 0.00763 0.01025 2.98366 D36 -1.21942 -0.00003 0.00277 0.00753 0.01029 -1.20913 D37 0.89226 0.00002 0.00267 0.00810 0.01077 0.90303 D38 -1.08477 0.00003 0.00270 0.00848 0.01118 -1.07359 D39 1.00558 -0.00001 0.00284 0.00838 0.01122 1.01680 D40 3.11726 0.00004 0.00274 0.00895 0.01170 3.12896 D41 0.96084 0.00000 0.00263 0.00756 0.01019 0.97103 D42 3.05119 -0.00004 0.00277 0.00746 0.01023 3.06142 D43 -1.12032 0.00002 0.00267 0.00804 0.01071 -1.10961 D44 -2.98309 0.00000 0.00009 0.00128 0.00138 -2.98172 D45 -0.90390 -0.00001 0.00002 0.00066 0.00068 -0.90322 D46 1.19741 0.00000 0.00002 0.00105 0.00107 1.19848 D47 1.04910 -0.00001 0.00020 0.00125 0.00145 1.05055 D48 3.12829 -0.00002 0.00012 0.00063 0.00075 3.12904 D49 -1.05358 -0.00001 0.00013 0.00101 0.00114 -1.05244 D50 -0.99119 0.00001 0.00022 0.00166 0.00188 -0.98932 D51 1.08800 0.00001 0.00014 0.00104 0.00118 1.08918 D52 -3.09387 0.00001 0.00014 0.00143 0.00157 -3.09230 D53 1.16706 0.00001 -0.00112 -0.00215 -0.00328 1.16378 D54 -1.96973 0.00001 -0.00127 -0.00319 -0.00446 -1.97420 D55 -2.98916 -0.00001 -0.00133 -0.00289 -0.00422 -2.99338 D56 0.15724 -0.00002 -0.00148 -0.00393 -0.00541 0.15183 D57 -0.90881 0.00001 -0.00126 -0.00270 -0.00396 -0.91277 D58 2.23758 0.00001 -0.00141 -0.00374 -0.00515 2.23243 D59 -3.13531 -0.00001 -0.00013 -0.00104 -0.00117 -3.13648 D60 0.00936 0.00000 -0.00015 -0.00072 -0.00088 0.00848 D61 0.00174 0.00000 0.00001 -0.00006 -0.00005 0.00168 D62 -3.13678 0.00001 -0.00001 0.00026 0.00024 -3.13653 D63 3.13427 0.00001 0.00014 0.00124 0.00138 3.13565 D64 -0.00823 0.00000 0.00016 0.00088 0.00104 -0.00719 D65 -0.00267 0.00001 0.00000 0.00024 0.00023 -0.00244 D66 3.13801 0.00000 0.00002 -0.00012 -0.00011 3.13791 D67 0.00013 0.00000 0.00000 -0.00019 -0.00020 -0.00006 D68 -3.13994 0.00000 -0.00002 0.00008 0.00006 -3.13987 D69 3.13869 -0.00001 0.00002 -0.00051 -0.00049 3.13820 D70 -0.00138 0.00000 0.00000 -0.00023 -0.00023 -0.00161 D71 -0.00116 0.00001 0.00000 0.00028 0.00027 -0.00088 D72 3.14142 0.00001 -0.00001 0.00029 0.00028 -3.14148 D73 3.13891 0.00000 0.00001 0.00000 0.00001 3.13892 D74 -0.00170 0.00000 0.00001 0.00002 0.00002 -0.00168 D75 0.00024 0.00000 0.00001 -0.00011 -0.00010 0.00015 D76 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D77 3.14086 0.00000 0.00001 -0.00012 -0.00011 3.14075 D78 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D79 0.00173 0.00000 0.00000 -0.00015 -0.00016 0.00157 D80 -3.13896 0.00000 -0.00002 0.00020 0.00017 -3.13879 D81 -3.14039 -0.00001 0.00001 -0.00027 -0.00027 -3.14066 D82 0.00210 0.00000 -0.00001 0.00008 0.00007 0.00217 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.027170 0.001800 NO RMS Displacement 0.004824 0.001200 NO Predicted change in Energy=-9.975121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492968 0.509613 -0.249839 2 6 0 1.691332 0.399662 0.338750 3 6 0 2.140793 0.318325 1.787564 4 1 0 3.101265 0.859855 1.806585 5 6 0 2.465627 -1.149978 2.162940 6 1 0 3.146697 -1.603069 1.431129 7 1 0 2.945298 -1.216459 3.146958 8 1 0 1.556558 -1.761252 2.184257 9 14 0 1.242784 1.223183 3.231490 10 6 0 -0.110333 0.197445 4.081241 11 1 0 -0.459179 0.712615 4.984576 12 1 0 -0.986280 0.030274 3.446595 13 1 0 0.262131 -0.787455 4.386113 14 6 0 0.569781 2.911012 2.694376 15 1 0 0.210481 3.471608 3.565590 16 1 0 1.349075 3.514289 2.214015 17 1 0 -0.258827 2.821626 1.985043 18 6 0 2.607731 1.531160 4.521020 19 6 0 3.665879 2.417275 4.238788 20 6 0 4.684899 2.660082 5.160122 21 6 0 4.672127 2.016939 6.399663 22 6 0 3.635875 1.135066 6.706569 23 6 0 2.619422 0.899204 5.777474 24 1 0 1.822351 0.209156 6.043387 25 1 0 3.617232 0.630318 7.669496 26 1 0 5.464150 2.203327 7.120580 27 1 0 5.487229 3.351073 4.912982 28 1 0 3.698314 2.934367 3.280952 29 6 0 -0.881123 0.562842 0.352387 30 1 0 -1.386594 1.507942 0.109236 31 1 0 -1.508187 -0.238954 -0.060816 32 1 0 -0.877513 0.451484 1.436618 33 1 0 0.497289 0.535408 -1.340800 34 1 0 2.535333 0.338663 -0.353584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339628 0.000000 3 C 2.627343 1.519109 0.000000 4 H 3.339875 2.086678 1.102779 0.000000 5 C 3.530883 2.515668 1.549948 2.137862 0.000000 6 H 3.785678 2.705977 2.197873 2.491791 1.097586 7 H 4.531167 3.474235 2.202440 2.476288 1.096720 8 H 3.494692 2.844926 2.196209 3.065772 1.095681 9 Si 3.631950 3.040942 1.926165 2.369877 2.875594 10 C 4.384025 4.158501 3.216075 3.990891 3.482959 11 H 5.324180 5.128970 4.139590 4.774733 4.470500 12 H 4.010182 4.118829 3.551611 4.481725 3.867354 13 H 4.819514 4.453426 3.391840 4.174719 3.151082 14 C 3.800134 3.621288 3.164240 3.376956 4.513125 15 H 4.838462 4.694919 4.102521 4.274574 5.330307 16 H 3.978892 3.651666 3.320070 3.206586 4.796320 17 H 3.302317 3.518424 3.473282 3.894947 4.819537 18 C 5.317601 4.428482 3.026679 2.839435 3.573407 19 C 5.818446 4.814549 3.569310 2.942781 4.298260 20 C 7.173876 6.108729 4.830161 4.122491 5.331494 21 C 7.997080 6.945170 5.528508 4.990273 5.731302 22 C 7.659026 6.698596 5.205665 4.936740 5.218762 23 C 6.403287 5.539910 4.060282 4.000210 4.157843 24 H 6.439117 5.709320 4.269116 4.473201 4.161600 25 H 8.514192 7.583016 6.072425 5.890046 5.900662 26 H 9.050104 7.967469 6.560410 5.968809 6.694324 27 H 7.724718 6.636510 5.492216 4.642058 6.078838 28 H 5.349782 4.371414 3.391129 2.614159 4.410368 29 C 1.501211 2.577661 3.354325 4.249979 4.172840 30 H 2.158321 3.279419 4.083434 4.841682 5.110954 31 H 2.144925 3.287006 4.128211 5.093291 4.643949 32 H 2.173876 2.794095 3.041557 4.016755 3.777408 33 H 1.091274 2.065201 3.540464 4.097802 4.357875 34 H 2.052131 1.093337 2.177289 2.293087 2.924689 6 7 8 9 10 6 H 0.000000 7 H 1.770338 0.000000 8 H 1.766569 1.775441 0.000000 9 Si 3.854074 2.976164 3.178365 0.000000 10 C 4.568719 3.494123 3.195868 1.898721 0.000000 11 H 5.567021 4.323035 4.245586 2.496131 1.096862 12 H 4.879694 4.135387 3.356946 2.537327 1.094534 13 H 4.209261 2.986459 2.733495 2.517439 1.096223 14 C 5.349132 4.783714 4.802499 1.894779 3.122402 15 H 6.239362 5.443569 5.576991 2.496534 3.330009 16 H 5.480120 5.079201 5.279703 2.509127 4.076500 17 H 5.610913 5.284183 4.933363 2.522595 3.361907 18 C 4.434107 3.090535 4.171978 1.902844 3.059423 19 C 4.931091 3.862039 5.111792 2.883035 4.383177 20 C 5.869064 4.701767 6.179845 4.199102 5.497528 21 C 6.333855 4.900703 6.461513 4.735796 5.617612 22 C 5.963803 4.321736 5.758778 4.220287 4.669642 23 C 5.042827 3.391436 4.595532 2.912409 3.289564 24 H 5.129422 3.417995 4.341202 3.044818 2.754164 25 H 6.642789 4.931068 6.328810 5.068076 5.192080 26 H 7.226969 5.816289 7.440056 5.822854 6.658528 27 H 6.491911 5.517482 7.002284 5.036928 6.478415 28 H 4.930969 4.220704 5.276239 2.993363 4.757835 29 C 4.698743 5.061327 3.833985 3.638167 3.825177 30 H 5.654779 5.951084 4.863690 4.091843 4.372993 31 H 5.074905 5.574842 4.092726 4.532655 4.393299 32 H 4.518350 4.507902 3.373405 2.883183 2.765344 33 H 4.390449 5.403865 4.338516 4.683442 5.466439 34 H 2.707267 3.852307 3.436318 3.912265 5.165962 11 12 13 14 15 11 H 0.000000 12 H 1.763182 0.000000 13 H 1.768800 1.763492 0.000000 14 C 3.337173 3.359436 4.078636 0.000000 15 H 3.173958 3.645432 4.337688 1.096530 0.000000 16 H 4.335339 4.371669 4.940086 1.096353 1.767759 17 H 3.672229 3.233723 4.366004 1.094411 1.772247 18 C 3.207933 4.040292 3.300911 3.064940 3.228775 19 C 4.525281 5.288471 4.677338 3.494968 3.674858 20 C 5.503179 6.481847 5.660873 4.803860 4.818872 21 C 5.480331 6.684685 5.600632 5.599800 5.482181 22 C 4.462420 5.763013 4.523578 5.352814 5.201779 23 C 3.184538 4.380539 3.215202 4.213536 4.160851 24 H 2.565138 3.829326 2.484769 4.481610 4.402408 25 H 4.881874 6.275769 4.903814 6.264211 6.043254 26 H 6.470746 7.734880 6.594170 6.636787 6.468966 27 H 6.505871 7.421881 6.686304 5.412686 5.447391 28 H 5.012311 5.514219 5.184659 3.183133 3.540427 29 C 4.653777 3.141465 4.404687 3.619936 4.469585 30 H 5.026090 3.671745 5.126286 3.532556 4.284042 31 H 5.240408 3.556234 4.817681 4.672399 5.465611 32 H 3.582066 2.056515 3.396067 3.118636 3.851935 33 H 6.399735 5.037388 5.882414 4.683096 5.725049 34 H 6.132120 5.190204 5.375901 4.446396 5.529937 16 17 18 19 20 16 H 0.000000 17 H 1.765661 0.000000 18 C 3.292307 4.039014 0.000000 19 C 3.266607 4.543807 1.408734 0.000000 20 C 4.531770 5.877725 2.448989 1.395068 0.000000 21 C 5.550169 6.667136 2.833198 2.417062 1.396516 22 C 5.574334 6.348701 2.447570 2.781170 2.411975 23 C 4.598987 5.134448 1.406478 2.401492 2.783525 24 H 5.080550 5.256088 2.163820 3.395727 3.870579 25 H 6.574503 7.220711 3.426881 3.868507 3.399531 26 H 6.536577 7.714175 3.920286 3.403568 2.158529 27 H 4.943216 6.470727 3.428882 2.154956 1.087327 28 H 2.644540 4.165460 2.167056 1.088983 2.140061 29 C 4.141314 2.855682 5.521525 6.262447 7.648093 30 H 3.992419 2.552699 5.951387 6.588441 7.981347 31 H 5.236949 3.887619 6.408378 7.232779 8.603309 32 H 3.865594 2.510202 4.777673 5.688488 7.048604 33 H 4.715504 4.106060 6.309233 6.686791 8.019495 34 H 4.252573 4.409264 5.018870 5.166105 6.356932 21 22 23 24 25 21 C 0.000000 22 C 1.394887 0.000000 23 C 2.418687 1.397149 0.000000 24 H 3.393558 2.141492 1.087290 0.000000 25 H 2.155921 1.087357 2.155846 2.458293 0.000000 26 H 1.087088 2.157585 3.405458 4.289494 2.487322 27 H 2.157435 3.399288 3.870830 4.957902 4.300903 28 H 3.393574 3.869914 3.396839 4.310111 4.957271 29 C 8.338017 7.817054 6.465177 6.310415 8.589519 30 H 8.748522 8.299942 6.967614 6.870103 9.108569 31 H 9.220798 8.610854 7.240040 6.968111 9.315754 32 H 7.607954 6.972112 5.592140 5.345120 7.686578 33 H 8.918462 8.658548 7.436774 7.509224 9.535643 34 H 7.279344 7.189661 6.157203 6.437884 8.100950 26 27 28 29 30 26 H 0.000000 27 H 2.488241 0.000000 28 H 4.288978 2.457108 0.000000 29 C 9.421364 8.314395 5.930587 0.000000 30 H 9.827267 8.586184 6.160419 1.099017 0.000000 31 H 10.302944 9.303914 6.953060 1.098555 1.759360 32 H 8.694426 7.810420 5.523085 1.089941 1.771217 33 H 9.952215 8.481583 6.112459 2.183496 2.568548 34 H 8.241241 6.747223 4.615199 3.495829 4.118607 31 32 33 34 31 H 0.000000 32 H 1.765436 0.000000 33 H 2.501985 3.100189 0.000000 34 H 4.095047 3.855525 2.273087 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1755314 0.3334353 0.3261177 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6881530145 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000048 -0.000184 0.000108 Rot= 1.000000 -0.000028 -0.000014 -0.000032 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) = -796.930306024 A.U. after 9 cycles NFock= 9 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 -0.000152059 -0.002037285 -0.000051041 2 6 0.000442222 0.003034012 0.000057189 3 6 -0.001192670 0.000625846 0.000350600 4 1 0.000915874 -0.001591738 -0.000361717 5 6 -0.000002514 -0.000012355 0.000004110 6 1 0.000002152 0.000000813 -0.000005162 7 1 0.000000828 0.000001710 0.000002491 8 1 0.000003782 0.000003778 0.000004641 9 14 -0.000022632 0.000034410 0.000001319 10 6 0.000016891 -0.000043830 -0.000009080 11 1 0.000001260 0.000006934 0.000009174 12 1 0.000003321 0.000020138 -0.000011053 13 1 -0.000009244 0.000005472 -0.000000533 14 6 0.000027340 -0.000023605 0.000004753 15 1 -0.000004694 0.000000540 0.000000146 16 1 -0.000006126 0.000005853 -0.000002391 17 1 0.000001555 0.000004243 -0.000010986 18 6 -0.000015948 -0.000006330 -0.000008062 19 6 0.000001769 -0.000001466 0.000004214 20 6 -0.000003209 0.000011631 -0.000003494 21 6 0.000003450 -0.000001295 -0.000002723 22 6 -0.000010770 -0.000002758 -0.000008628 23 6 0.000013454 0.000003396 0.000028554 24 1 0.000002557 0.000001621 -0.000005006 25 1 0.000001258 0.000005003 0.000002972 26 1 -0.000003855 0.000002204 0.000001787 27 1 -0.000000826 0.000000582 -0.000001228 28 1 0.000000802 0.000003255 -0.000003770 29 6 0.000015345 -0.000020343 -0.000025269 30 1 -0.000000260 -0.000005948 0.000010479 31 1 -0.000007833 -0.000002755 0.000002225 32 1 -0.000020412 -0.000002781 0.000027857 33 1 0.000004675 -0.000011741 -0.000000223 34 1 -0.000005483 -0.000007211 -0.000002144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034012 RMS 0.000431960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478268 RMS 0.000179385 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= -6.41D-07 DEPred=-9.98D-07 R= 6.42D-01 Trust test= 6.42D-01 RLast= 3.67D-02 DXMaxT set to 7.39D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00058 0.00098 0.00180 0.00196 0.00263 Eigenvalues --- 0.00523 0.00984 0.01276 0.02005 0.02042 Eigenvalues --- 0.02092 0.02139 0.02167 0.02268 0.02360 Eigenvalues --- 0.02379 0.02441 0.02532 0.02815 0.02853 Eigenvalues --- 0.03043 0.03468 0.03709 0.04344 0.04547 Eigenvalues --- 0.04869 0.05127 0.05322 0.05411 0.05433 Eigenvalues --- 0.06805 0.07072 0.07864 0.09368 0.11713 Eigenvalues --- 0.12326 0.12712 0.12966 0.13322 0.13711 Eigenvalues --- 0.14054 0.14368 0.14669 0.14992 0.15219 Eigenvalues --- 0.15584 0.15823 0.15899 0.15991 0.16068 Eigenvalues --- 0.16102 0.16384 0.16400 0.16522 0.16985 Eigenvalues --- 0.17369 0.18606 0.18842 0.19751 0.20058 Eigenvalues --- 0.20129 0.21965 0.21995 0.23175 0.28017 Eigenvalues --- 0.29433 0.32416 0.33543 0.33708 0.33821 Eigenvalues --- 0.33881 0.33992 0.34041 0.34077 0.34113 Eigenvalues --- 0.34309 0.34374 0.34429 0.34562 0.34649 Eigenvalues --- 0.34770 0.34963 0.35111 0.35129 0.35139 Eigenvalues --- 0.35159 0.35218 0.36440 0.41453 0.41633 Eigenvalues --- 0.45134 0.45491 0.45754 0.46652 0.60533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.27266103D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78117 0.21046 -0.05143 0.05980 Iteration 1 RMS(Cart)= 0.00356236 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53153 -0.00001 -0.00001 0.00001 0.00000 2.53153 R2 2.83688 0.00002 -0.00001 0.00008 0.00007 2.83695 R3 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R4 2.87070 -0.00005 0.00001 -0.00011 -0.00010 2.87060 R5 2.06611 0.00000 -0.00001 -0.00002 -0.00002 2.06608 R6 2.08395 0.00001 0.00001 0.00003 0.00004 2.08399 R7 2.92898 0.00001 -0.00011 0.00004 -0.00008 2.92890 R8 3.63993 0.00000 0.00006 0.00007 0.00014 3.64006 R9 2.07414 0.00000 0.00001 0.00000 0.00001 2.07414 R10 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R11 2.07054 0.00000 0.00001 -0.00002 0.00000 2.07053 R12 3.58806 -0.00001 0.00007 -0.00003 0.00004 3.58810 R13 3.58061 -0.00002 -0.00004 -0.00006 -0.00010 3.58051 R14 3.59585 0.00000 0.00003 -0.00008 -0.00005 3.59580 R15 2.07277 0.00001 0.00000 0.00003 0.00003 2.07280 R16 2.06837 0.00000 0.00001 -0.00004 -0.00003 2.06834 R17 2.07156 -0.00001 0.00000 -0.00001 -0.00001 2.07155 R18 2.07214 0.00000 0.00000 0.00001 0.00001 2.07215 R19 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07180 R20 2.06814 0.00000 0.00001 0.00002 0.00003 2.06816 R21 2.66212 0.00000 0.00002 -0.00003 -0.00001 2.66211 R22 2.65786 0.00001 -0.00001 0.00005 0.00003 2.65789 R23 2.63630 0.00000 -0.00001 0.00002 0.00001 2.63631 R24 2.05788 0.00000 -0.00001 0.00001 0.00000 2.05788 R25 2.63903 0.00000 0.00002 -0.00002 -0.00001 2.63903 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63595 0.00000 -0.00002 0.00004 0.00002 2.63597 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64023 -0.00001 0.00002 -0.00005 -0.00003 2.64020 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05468 0.00000 0.00002 -0.00001 0.00000 2.05468 R32 2.07684 -0.00001 0.00002 -0.00002 0.00000 2.07684 R33 2.07597 0.00000 -0.00001 0.00000 -0.00002 2.07595 R34 2.05969 0.00003 0.00002 0.00005 0.00007 2.05976 A1 2.27241 0.00000 -0.00025 0.00015 -0.00009 2.27232 A2 2.02377 0.00000 0.00009 -0.00008 0.00001 2.02378 A3 1.98650 0.00001 0.00013 -0.00007 0.00006 1.98656 A4 2.32967 -0.00006 -0.00018 -0.00017 -0.00035 2.32932 A5 2.00083 0.00001 0.00007 0.00001 0.00008 2.00092 A6 1.95254 0.00004 0.00011 0.00016 0.00027 1.95282 A7 1.82126 0.00002 -0.00011 0.00015 0.00005 1.82130 A8 1.92166 -0.00016 0.00031 -0.00006 0.00025 1.92191 A9 2.15538 0.00013 -0.00018 -0.00021 -0.00039 2.15500 A10 1.85301 -0.00053 0.00017 0.00015 0.00032 1.85333 A11 1.73396 0.00047 -0.00057 -0.00018 -0.00075 1.73321 A12 1.94033 0.00003 0.00026 0.00020 0.00046 1.94079 A13 1.93867 0.00000 0.00008 -0.00009 0.00000 1.93866 A14 1.94592 0.00000 0.00001 0.00000 0.00001 1.94593 A15 1.93835 0.00000 -0.00007 0.00004 -0.00003 1.93832 A16 1.87739 0.00000 0.00001 0.00003 0.00004 1.87743 A17 1.87287 0.00000 -0.00003 0.00003 0.00000 1.87287 A18 1.88768 0.00000 0.00000 -0.00001 -0.00002 1.88766 A19 1.99759 -0.00001 0.00066 -0.00003 0.00064 1.99823 A20 1.95148 -0.00001 -0.00041 -0.00021 -0.00062 1.95086 A21 1.82309 0.00001 -0.00028 0.00017 -0.00011 1.82298 A22 1.93367 0.00001 -0.00030 0.00023 -0.00007 1.93360 A23 1.87061 0.00001 -0.00004 -0.00004 -0.00008 1.87052 A24 1.87834 -0.00001 0.00040 -0.00013 0.00027 1.87860 A25 1.91930 0.00000 -0.00003 -0.00034 -0.00037 1.91893 A26 1.97506 -0.00003 -0.00028 -0.00009 -0.00037 1.97469 A27 1.94732 0.00002 0.00031 0.00031 0.00062 1.94794 A28 1.86998 0.00001 -0.00007 -0.00009 -0.00016 1.86982 A29 1.87654 0.00000 -0.00003 -0.00001 -0.00005 1.87649 A30 1.87125 0.00001 0.00010 0.00023 0.00033 1.87158 A31 1.92471 0.00000 0.00012 0.00012 0.00025 1.92495 A32 1.94109 0.00001 0.00016 -0.00004 0.00012 1.94121 A33 1.96048 0.00001 -0.00039 0.00011 -0.00029 1.96020 A34 1.87518 0.00000 0.00005 -0.00005 0.00000 1.87519 A35 1.88455 0.00000 0.00005 -0.00004 0.00001 1.88456 A36 1.87458 -0.00001 0.00002 -0.00011 -0.00010 1.87449 A37 2.09999 -0.00002 0.00009 0.00000 0.00009 2.10008 A38 2.13962 0.00002 -0.00009 0.00000 -0.00009 2.13953 A39 2.04357 -0.00001 -0.00001 0.00000 -0.00001 2.04357 A40 2.12448 0.00000 0.00000 0.00000 0.00000 2.12448 A41 2.09125 0.00000 -0.00002 0.00002 0.00000 2.09125 A42 2.06745 0.00000 0.00002 -0.00002 0.00000 2.06745 A43 2.09365 0.00000 0.00001 -0.00001 0.00000 2.09364 A44 2.09380 0.00000 0.00001 -0.00001 0.00000 2.09380 A45 2.09573 0.00000 -0.00001 0.00002 0.00001 2.09574 A46 2.08661 0.00000 0.00000 0.00002 0.00001 2.08662 A47 2.09786 0.00000 -0.00002 0.00003 0.00001 2.09787 A48 2.09872 0.00000 0.00002 -0.00005 -0.00002 2.09869 A49 2.09542 0.00000 -0.00001 -0.00001 -0.00001 2.09540 A50 2.09561 0.00000 0.00004 -0.00006 -0.00002 2.09559 A51 2.09215 0.00000 -0.00003 0.00007 0.00004 2.09219 A52 2.12264 0.00000 0.00001 0.00000 0.00001 2.12265 A53 2.09156 0.00000 0.00002 -0.00011 -0.00009 2.09148 A54 2.06899 0.00000 -0.00004 0.00011 0.00007 2.06906 A55 1.94198 0.00000 0.00017 0.00004 0.00021 1.94220 A56 1.92379 0.00001 -0.00014 0.00007 -0.00006 1.92372 A57 1.97404 0.00003 -0.00014 0.00017 0.00002 1.97407 A58 1.85657 -0.00001 -0.00004 0.00001 -0.00002 1.85654 A59 1.88543 -0.00002 0.00015 -0.00019 -0.00005 1.88538 A60 1.87704 -0.00001 0.00000 -0.00012 -0.00012 1.87693 D1 -0.02707 0.00037 -0.00172 0.00048 -0.00124 -0.02832 D2 3.09476 -0.00040 -0.00087 0.00032 -0.00056 3.09420 D3 -3.13194 0.00038 -0.00085 0.00035 -0.00050 -3.13244 D4 -0.01011 -0.00039 0.00000 0.00018 0.00019 -0.00992 D5 2.07697 0.00000 -0.00100 -0.00123 -0.00223 2.07475 D6 -2.15091 0.00000 -0.00102 -0.00114 -0.00217 -2.15307 D7 -0.04900 0.00000 -0.00122 -0.00113 -0.00235 -0.05135 D8 -1.10071 -0.00001 -0.00186 -0.00110 -0.00296 -1.10367 D9 0.95460 -0.00001 -0.00189 -0.00101 -0.00290 0.95170 D10 3.05650 -0.00001 -0.00208 -0.00100 -0.00308 3.05342 D11 -2.53073 -0.00148 0.00000 0.00000 0.00000 -2.53073 D12 1.77043 -0.00080 -0.00028 -0.00023 -0.00051 1.76993 D13 -0.58054 -0.00078 -0.00092 -0.00023 -0.00115 -0.58169 D14 0.63022 -0.00072 -0.00083 0.00016 -0.00067 0.62955 D15 -1.35181 -0.00004 -0.00111 -0.00006 -0.00118 -1.35298 D16 2.58040 -0.00003 -0.00175 -0.00007 -0.00182 2.57858 D17 0.88664 -0.00013 -0.00013 0.00014 0.00001 0.88665 D18 2.98033 -0.00013 -0.00006 0.00012 0.00007 2.98040 D19 -1.19632 -0.00013 -0.00010 0.00014 0.00003 -1.19628 D20 -1.07495 0.00021 -0.00025 -0.00008 -0.00033 -1.07528 D21 1.01874 0.00021 -0.00017 -0.00010 -0.00027 1.01847 D22 3.12528 0.00020 -0.00021 -0.00009 -0.00030 3.12497 D23 -2.94382 -0.00008 0.00021 -0.00003 0.00018 -2.94365 D24 -0.85013 -0.00008 0.00029 -0.00005 0.00024 -0.84990 D25 1.25641 -0.00008 0.00024 -0.00004 0.00020 1.25661 D26 1.59248 -0.00019 -0.00079 -0.00013 -0.00091 1.59157 D27 -0.62433 -0.00019 -0.00056 -0.00024 -0.00080 -0.62513 D28 -2.65059 -0.00019 -0.00067 -0.00008 -0.00075 -2.65135 D29 -2.69730 0.00026 -0.00145 -0.00017 -0.00163 -2.69893 D30 1.36908 0.00026 -0.00123 -0.00029 -0.00152 1.36756 D31 -0.65719 0.00027 -0.00134 -0.00013 -0.00147 -0.65866 D32 -0.75134 -0.00010 -0.00145 -0.00002 -0.00147 -0.75281 D33 -2.96814 -0.00010 -0.00123 -0.00014 -0.00136 -2.96951 D34 1.28878 -0.00010 -0.00133 0.00002 -0.00132 1.28746 D35 2.98366 0.00001 -0.00521 -0.00146 -0.00667 2.97699 D36 -1.20913 0.00000 -0.00550 -0.00188 -0.00738 -1.21651 D37 0.90303 0.00000 -0.00534 -0.00142 -0.00676 0.89627 D38 -1.07359 0.00000 -0.00549 -0.00157 -0.00707 -1.08066 D39 1.01680 -0.00001 -0.00578 -0.00199 -0.00777 1.00903 D40 3.12896 -0.00001 -0.00562 -0.00153 -0.00715 3.12180 D41 0.97103 0.00000 -0.00520 -0.00163 -0.00683 0.96419 D42 3.06142 -0.00001 -0.00550 -0.00204 -0.00754 3.05388 D43 -1.10961 -0.00001 -0.00534 -0.00158 -0.00692 -1.11653 D44 -2.98172 -0.00001 -0.00119 -0.00206 -0.00326 -2.98497 D45 -0.90322 -0.00001 -0.00095 -0.00207 -0.00302 -0.90624 D46 1.19848 -0.00001 -0.00108 -0.00217 -0.00325 1.19523 D47 1.05055 0.00000 -0.00150 -0.00205 -0.00355 1.04700 D48 3.12904 0.00001 -0.00126 -0.00205 -0.00331 3.12574 D49 -1.05244 0.00000 -0.00139 -0.00215 -0.00354 -1.05598 D50 -0.98932 0.00000 -0.00152 -0.00204 -0.00357 -0.99288 D51 1.08918 0.00000 -0.00127 -0.00205 -0.00332 1.08585 D52 -3.09230 -0.00001 -0.00141 -0.00215 -0.00356 -3.09586 D53 1.16378 0.00000 0.00170 0.00121 0.00291 1.16669 D54 -1.97420 0.00000 0.00216 0.00114 0.00330 -1.97089 D55 -2.99338 -0.00001 0.00230 0.00125 0.00355 -2.98983 D56 0.15183 -0.00001 0.00276 0.00118 0.00394 0.15577 D57 -0.91277 0.00001 0.00213 0.00143 0.00356 -0.90922 D58 2.23243 0.00001 0.00259 0.00136 0.00395 2.23639 D59 -3.13648 0.00000 0.00044 -0.00016 0.00028 -3.13621 D60 0.00848 0.00000 0.00041 -0.00005 0.00035 0.00883 D61 0.00168 0.00000 0.00000 -0.00010 -0.00010 0.00159 D62 -3.13653 0.00000 -0.00003 0.00001 -0.00002 -3.13655 D63 3.13565 0.00000 -0.00048 0.00015 -0.00033 3.13532 D64 -0.00719 0.00000 -0.00043 0.00014 -0.00029 -0.00748 D65 -0.00244 0.00000 -0.00003 0.00009 0.00005 -0.00238 D66 3.13791 0.00000 0.00002 0.00007 0.00009 3.13800 D67 -0.00006 0.00000 0.00004 0.00002 0.00006 0.00000 D68 -3.13987 0.00000 0.00000 0.00005 0.00005 -3.13982 D69 3.13820 0.00000 0.00007 -0.00008 -0.00001 3.13819 D70 -0.00161 0.00000 0.00003 -0.00006 -0.00002 -0.00163 D71 -0.00088 0.00000 -0.00005 0.00007 0.00002 -0.00087 D72 -3.14148 0.00000 -0.00005 0.00010 0.00006 -3.14143 D73 3.13892 0.00000 -0.00001 0.00004 0.00003 3.13895 D74 -0.00168 0.00000 -0.00001 0.00008 0.00007 -0.00161 D75 0.00015 0.00000 0.00002 -0.00008 -0.00006 0.00009 D76 -3.14081 0.00000 0.00000 0.00003 0.00003 -3.14078 D77 3.14075 0.00000 0.00002 -0.00012 -0.00010 3.14065 D78 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D79 0.00157 0.00000 0.00002 0.00000 0.00003 0.00160 D80 -3.13879 0.00000 -0.00003 0.00002 -0.00001 -3.13880 D81 -3.14066 0.00000 0.00004 -0.00011 -0.00007 -3.14072 D82 0.00217 0.00000 -0.00001 -0.00009 -0.00010 0.00207 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.020064 0.001800 NO RMS Displacement 0.003562 0.001200 NO Predicted change in Energy=-2.631609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492296 0.508260 -0.249065 2 6 0 1.691066 0.399373 0.338892 3 6 0 2.140849 0.318486 1.787576 4 1 0 3.100875 0.860852 1.806451 5 6 0 2.466413 -1.149471 2.163507 6 1 0 3.147570 -1.602555 1.431768 7 1 0 2.946226 -1.215331 3.147496 8 1 0 1.557615 -1.761130 2.185202 9 14 0 1.242874 1.224407 3.230953 10 6 0 -0.111779 0.200894 4.080983 11 1 0 -0.455160 0.714096 4.987546 12 1 0 -0.990640 0.040891 3.448551 13 1 0 0.256864 -0.787016 4.380699 14 6 0 0.571861 2.912407 2.692081 15 1 0 0.209359 3.472880 3.562052 16 1 0 1.352743 3.515858 2.214532 17 1 0 -0.254176 2.822998 1.979737 18 6 0 2.607631 1.531603 4.520827 19 6 0 3.664730 2.419468 4.240200 20 6 0 4.683724 2.661444 5.161790 21 6 0 4.672009 2.015609 6.399938 22 6 0 3.636853 1.131872 6.705217 23 6 0 2.620409 0.896910 5.775910 24 1 0 1.824172 0.205372 6.040455 25 1 0 3.619054 0.625060 7.667076 26 1 0 5.463976 2.201368 7.121076 27 1 0 5.485206 3.353871 4.915925 28 1 0 3.696315 2.938672 3.283481 29 6 0 -0.881588 0.558858 0.353948 30 1 0 -1.387863 1.504376 0.114115 31 1 0 -1.508328 -0.242027 -0.061486 32 1 0 -0.877474 0.443975 1.437846 33 1 0 0.496044 0.534532 -1.340016 34 1 0 2.534858 0.339782 -0.353800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339627 0.000000 3 C 2.627099 1.519057 0.000000 4 H 3.339783 2.086685 1.102800 0.000000 5 C 3.530682 2.515811 1.549908 2.138091 0.000000 6 H 3.785660 2.706196 2.197837 2.492176 1.097589 7 H 4.530913 3.474328 2.202410 2.476461 1.096719 8 H 3.494381 2.845074 2.196150 3.065925 1.095678 9 Si 3.631358 3.040654 1.926238 2.369293 2.876072 10 C 4.382773 4.158472 3.216812 3.991264 3.485294 11 H 5.325612 5.129847 4.139514 4.773499 4.470310 12 H 4.011221 4.121897 3.555576 4.484342 3.875502 13 H 4.813303 4.449793 3.390549 4.174999 3.151098 14 C 3.799552 3.620147 3.163587 3.374779 4.513045 15 H 4.836696 4.693683 4.102392 4.273838 5.330699 16 H 3.981875 3.653077 3.320631 3.204927 4.796683 17 H 3.298907 3.514299 3.470684 3.890554 4.818287 18 C 5.317307 4.428388 3.026583 2.839197 3.572823 19 C 5.819841 4.816258 3.570952 2.944546 4.299528 20 C 7.175070 6.110099 4.831251 4.123814 5.331908 21 C 7.996958 6.945108 5.528189 4.990195 5.729724 22 C 7.657622 6.697218 5.204115 4.935447 5.215514 23 C 6.401581 5.538266 4.058493 3.998595 4.154618 24 H 6.436125 5.706416 4.266153 4.470617 4.156778 25 H 8.512083 7.580921 6.070222 5.888212 5.896339 26 H 9.050039 7.967437 6.560079 5.968791 6.692608 27 H 7.726822 6.638809 5.494074 4.644245 6.080215 28 H 5.352712 4.374890 3.394492 2.617919 4.413606 29 C 1.501247 2.577637 3.353833 4.249821 4.171571 30 H 2.158505 3.278927 4.081497 4.840134 5.108655 31 H 2.144903 3.287525 4.129128 5.094142 4.644633 32 H 2.173953 2.794117 3.041107 4.017078 3.774551 33 H 1.091274 2.065206 3.540324 4.097790 4.358084 34 H 2.052174 1.093324 2.177427 2.293157 2.925644 6 7 8 9 10 6 H 0.000000 7 H 1.770369 0.000000 8 H 1.766569 1.775428 0.000000 9 Si 3.854433 2.976692 3.179008 0.000000 10 C 4.571009 3.496925 3.198500 1.898740 0.000000 11 H 5.566875 4.321793 4.246309 2.495867 1.096879 12 H 4.888058 4.143385 3.367037 2.537054 1.094518 13 H 4.209213 2.989466 2.731494 2.517926 1.096218 14 C 5.348603 4.783643 4.803186 1.894725 3.122293 15 H 6.239490 5.444412 5.577488 2.496679 3.328409 16 H 5.480171 5.078756 5.281045 2.509169 4.076450 17 H 5.608713 5.283402 4.933461 2.522339 3.363174 18 C 4.433596 3.089714 4.171304 1.902816 3.059320 19 C 4.932688 3.862902 5.112763 2.883078 4.382857 20 C 5.869798 4.701666 6.179951 4.199125 5.497207 21 C 6.332278 4.898539 6.459660 4.735761 5.617416 22 C 5.960349 4.317836 5.755278 4.220214 4.669642 23 C 5.039524 3.387666 4.592156 2.912330 3.289691 24 H 5.124449 3.412713 4.336030 3.044608 2.754534 25 H 6.638045 4.926088 6.324111 5.068001 5.192215 26 H 7.225219 5.813969 7.438004 5.822818 6.658311 27 H 6.493848 5.518276 7.003289 5.036976 6.478011 28 H 4.934846 4.223372 5.279052 2.993465 4.757416 29 C 4.697608 5.060022 3.832173 3.637782 3.822504 30 H 5.653263 5.948322 4.860944 4.088256 4.366177 31 H 5.075256 5.575655 4.093322 4.534280 4.393925 32 H 4.515452 4.505206 3.369079 2.884473 2.762527 33 H 4.390958 5.403997 4.338682 4.682675 5.465162 34 H 2.708568 3.853138 3.437349 3.911808 5.166360 11 12 13 14 15 11 H 0.000000 12 H 1.763080 0.000000 13 H 1.768779 1.763689 0.000000 14 C 3.340135 3.355482 4.078772 0.000000 15 H 3.175611 3.637502 4.338105 1.096533 0.000000 16 H 4.336818 4.369169 4.940440 1.096349 1.767762 17 H 3.678964 3.231085 4.365545 1.094425 1.772267 18 C 3.204190 4.039747 3.304805 3.065174 3.231024 19 C 4.521096 5.287419 4.681327 3.493637 3.675480 20 C 5.498240 6.480809 5.665603 4.803109 4.820532 21 C 5.475093 6.683995 5.605848 5.600327 5.485662 22 C 4.457521 5.762794 4.528779 5.354413 5.206488 23 C 3.180261 4.380530 3.220026 4.215303 4.165327 24 H 2.561790 3.829907 2.489192 4.484187 4.407574 25 H 4.877194 6.275866 4.909028 6.266411 6.048745 26 H 6.465299 7.734156 6.599554 6.637346 6.472588 27 H 6.500884 7.420620 6.690962 5.411223 5.448091 28 H 5.008724 5.512887 5.187914 3.180040 3.538621 29 C 4.655768 3.139546 4.395700 3.621958 4.469186 30 H 5.024422 3.663064 5.114621 3.531145 4.279532 31 H 5.245575 3.559270 4.811021 4.675443 5.466352 32 H 3.584925 2.053830 3.385624 3.125194 3.855868 33 H 6.401178 5.038282 5.876247 4.681650 5.722442 34 H 6.132723 5.193876 5.373491 4.444001 5.527942 16 17 18 19 20 16 H 0.000000 17 H 1.765608 0.000000 18 C 3.291050 4.039156 0.000000 19 C 3.263539 4.542065 1.408727 0.000000 20 C 4.528994 5.876599 2.448986 1.395073 0.000000 21 C 5.548504 6.667635 2.833191 2.417060 1.396513 22 C 5.573759 6.350604 2.447578 2.781184 2.411989 23 C 4.598834 5.136534 1.406496 2.401498 2.783521 24 H 5.081264 5.259366 2.163785 3.395702 3.870578 25 H 6.574429 7.223480 3.426905 3.868522 3.399534 26 H 6.534852 7.714730 3.920278 3.403572 2.158533 27 H 4.939738 6.468658 3.428877 2.154959 1.087327 28 H 2.639721 4.161671 2.167048 1.088982 2.140065 29 C 4.147030 2.857125 5.521211 6.263692 7.649112 30 H 3.996090 2.550403 5.948431 6.587159 7.980100 31 H 5.242869 3.890226 6.409717 7.235232 8.605478 32 H 3.874735 2.518312 4.778459 5.690991 7.050663 33 H 4.717738 4.101301 6.308918 6.688226 8.020842 34 H 4.252198 4.403461 5.018737 5.167837 6.358417 21 22 23 24 25 21 C 0.000000 22 C 1.394896 0.000000 23 C 2.418669 1.397131 0.000000 24 H 3.393577 2.141523 1.087291 0.000000 25 H 2.155917 1.087358 2.155853 2.458381 0.000000 26 H 1.087087 2.157578 3.405430 4.289512 2.487287 27 H 2.157436 3.399302 3.870826 4.957901 4.300903 28 H 3.393571 3.869927 3.396847 4.310075 4.957284 29 C 8.337779 7.815579 6.463431 6.307334 8.587317 30 H 8.746141 8.296334 6.963561 6.864845 9.104375 31 H 9.221902 8.610966 7.240085 6.967023 9.315179 32 H 7.608492 6.971194 5.590987 5.342269 7.684717 33 H 8.918473 8.657209 7.435096 7.506239 9.533577 34 H 7.279339 7.188290 6.155571 6.435032 8.098846 26 27 28 29 30 26 H 0.000000 27 H 2.488254 0.000000 28 H 4.288983 2.457111 0.000000 29 C 9.421149 8.316237 5.933201 0.000000 30 H 9.825019 8.585866 6.160434 1.099017 0.000000 31 H 10.303999 9.306697 6.956576 1.098546 1.759338 32 H 8.694914 7.813337 5.527153 1.089977 1.771217 33 H 9.952325 8.483938 6.115419 2.183570 2.569864 34 H 8.241298 6.749762 4.618768 3.495856 4.118612 31 32 33 34 31 H 0.000000 32 H 1.765381 0.000000 33 H 2.501038 3.100205 0.000000 34 H 4.095278 3.855498 2.273172 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1756516 0.3334247 0.3261787 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7059515360 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000031 -0.000147 0.000006 Rot= 1.000000 0.000025 0.000006 0.000020 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) = -796.930306248 A.U. after 9 cycles NFock= 9 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 -0.000165151 -0.002093622 -0.000067993 2 6 0.000417002 0.003078738 0.000054167 3 6 -0.001199553 0.000651415 0.000393072 4 1 0.000936274 -0.001632062 -0.000377467 5 6 0.000006241 0.000001733 0.000007203 6 1 0.000000836 -0.000000783 -0.000000736 7 1 -0.000000156 0.000001307 0.000000739 8 1 0.000001038 0.000000683 0.000000760 9 14 -0.000006264 0.000006168 -0.000007112 10 6 0.000007556 -0.000006235 0.000005151 11 1 -0.000004463 0.000001337 0.000001374 12 1 0.000000488 -0.000003521 0.000005063 13 1 -0.000001626 0.000003267 -0.000001625 14 6 0.000000821 -0.000012966 0.000001962 15 1 -0.000001290 -0.000000243 0.000000444 16 1 0.000000699 0.000002996 -0.000001104 17 1 -0.000002038 -0.000003201 -0.000005752 18 6 -0.000005835 -0.000004827 0.000001475 19 6 -0.000000551 0.000002055 0.000002290 20 6 -0.000001472 0.000004813 -0.000002240 21 6 0.000001244 0.000000128 -0.000000692 22 6 -0.000004647 0.000002379 -0.000001789 23 6 0.000004154 0.000003641 0.000007952 24 1 0.000002463 0.000000600 -0.000000391 25 1 0.000000364 0.000002372 0.000000749 26 1 -0.000001690 0.000002359 0.000000633 27 1 -0.000001008 0.000001571 -0.000000361 28 1 -0.000001245 0.000000731 -0.000001254 29 6 0.000017811 -0.000006933 -0.000007269 30 1 -0.000002115 -0.000001275 -0.000001235 31 1 -0.000001682 -0.000002055 0.000000008 32 1 0.000002943 0.000005316 -0.000005101 33 1 0.000000388 -0.000001993 -0.000000010 34 1 0.000000464 -0.000003892 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078738 RMS 0.000440282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492545 RMS 0.000180855 Search for a local minimum. Step number 6 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 6 DE= -2.24D-07 DEPred=-2.63D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 2.66D-02 DXMaxT set to 7.39D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00061 0.00088 0.00182 0.00197 0.00264 Eigenvalues --- 0.00537 0.01135 0.01289 0.02005 0.02048 Eigenvalues --- 0.02090 0.02139 0.02167 0.02269 0.02370 Eigenvalues --- 0.02384 0.02457 0.02540 0.02812 0.02864 Eigenvalues --- 0.03048 0.03459 0.03715 0.04353 0.04551 Eigenvalues --- 0.04863 0.05127 0.05337 0.05416 0.05443 Eigenvalues --- 0.06803 0.07062 0.07916 0.09368 0.11695 Eigenvalues --- 0.12690 0.12719 0.12939 0.13347 0.13691 Eigenvalues --- 0.14072 0.14380 0.14569 0.15021 0.15237 Eigenvalues --- 0.15556 0.15787 0.15918 0.15992 0.16065 Eigenvalues --- 0.16120 0.16331 0.16437 0.16579 0.17000 Eigenvalues --- 0.17379 0.18636 0.19007 0.19778 0.20071 Eigenvalues --- 0.20312 0.21959 0.21995 0.23156 0.28018 Eigenvalues --- 0.29314 0.32658 0.33561 0.33716 0.33819 Eigenvalues --- 0.33935 0.33949 0.34041 0.34077 0.34115 Eigenvalues --- 0.34324 0.34369 0.34436 0.34563 0.34655 Eigenvalues --- 0.34776 0.34977 0.35106 0.35129 0.35138 Eigenvalues --- 0.35158 0.35214 0.36437 0.41462 0.41633 Eigenvalues --- 0.45477 0.45670 0.46013 0.46643 0.60638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.91432283D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83675 0.17686 -0.01865 0.01224 -0.00719 Iteration 1 RMS(Cart)= 0.00107828 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000010 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 2.53153 0.00000 0.00000 0.00000 0.00000 2.53153 R2 2.83695 -0.00002 -0.00001 -0.00003 -0.00004 2.83690 R3 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R4 2.87060 0.00000 0.00002 -0.00006 -0.00004 2.87056 R5 2.06608 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.08399 0.00001 -0.00001 0.00002 0.00001 2.08400 R7 2.92890 0.00000 0.00002 0.00002 0.00004 2.92894 R8 3.64006 0.00000 -0.00003 0.00001 -0.00001 3.64005 R9 2.07414 0.00000 0.00000 0.00000 0.00000 2.07415 R10 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R11 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R12 3.58810 0.00001 -0.00001 0.00000 -0.00002 3.58808 R13 3.58051 -0.00001 0.00002 -0.00005 -0.00003 3.58048 R14 3.59580 0.00000 0.00001 0.00001 0.00002 3.59582 R15 2.07280 0.00000 0.00000 0.00002 0.00001 2.07281 R16 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 R17 2.07155 0.00000 0.00000 -0.00002 -0.00002 2.07153 R18 2.07215 0.00000 0.00000 0.00001 0.00001 2.07215 R19 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R20 2.06816 0.00000 -0.00001 0.00001 0.00000 2.06816 R21 2.66211 0.00000 0.00000 0.00001 0.00001 2.66212 R22 2.65789 0.00000 0.00000 0.00001 0.00000 2.65790 R23 2.63631 0.00000 0.00000 -0.00001 -0.00001 2.63630 R24 2.05788 0.00000 0.00000 0.00000 0.00001 2.05788 R25 2.63903 0.00000 0.00000 0.00000 0.00000 2.63903 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63597 0.00000 0.00000 0.00000 0.00000 2.63597 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64020 0.00000 0.00000 -0.00001 0.00000 2.64019 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05468 0.00000 0.00000 0.00000 -0.00001 2.05468 R32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R33 2.07595 0.00000 0.00000 0.00001 0.00001 2.07596 R34 2.05976 -0.00001 -0.00001 0.00001 0.00000 2.05975 A1 2.27232 0.00001 0.00003 0.00005 0.00008 2.27240 A2 2.02378 0.00000 -0.00001 -0.00002 -0.00003 2.02375 A3 1.98656 0.00000 -0.00002 -0.00003 -0.00004 1.98652 A4 2.32932 0.00002 0.00007 0.00003 0.00009 2.32941 A5 2.00092 -0.00002 -0.00002 -0.00003 -0.00005 2.00087 A6 1.95282 -0.00001 -0.00005 0.00000 -0.00005 1.95277 A7 1.82130 -0.00001 0.00000 0.00003 0.00003 1.82134 A8 1.92191 -0.00016 -0.00006 0.00000 -0.00006 1.92184 A9 2.15500 0.00018 0.00007 0.00007 0.00014 2.15514 A10 1.85333 -0.00054 -0.00007 -0.00004 -0.00011 1.85322 A11 1.73321 0.00049 0.00018 0.00000 0.00018 1.73339 A12 1.94079 -0.00002 -0.00010 -0.00007 -0.00016 1.94063 A13 1.93866 0.00000 0.00000 -0.00001 -0.00001 1.93866 A14 1.94593 0.00000 0.00000 -0.00001 -0.00001 1.94591 A15 1.93832 0.00000 0.00001 0.00000 0.00000 1.93833 A16 1.87743 0.00000 -0.00001 0.00002 0.00001 1.87744 A17 1.87287 0.00000 0.00000 0.00000 0.00000 1.87288 A18 1.88766 0.00000 0.00000 0.00000 0.00000 1.88766 A19 1.99823 0.00001 -0.00016 -0.00004 -0.00020 1.99803 A20 1.95086 0.00000 0.00013 0.00001 0.00014 1.95100 A21 1.82298 0.00000 0.00004 -0.00005 0.00000 1.82298 A22 1.93360 0.00000 0.00004 0.00004 0.00008 1.93368 A23 1.87052 0.00000 0.00001 0.00005 0.00006 1.87059 A24 1.87860 0.00000 -0.00008 0.00000 -0.00008 1.87852 A25 1.91893 0.00000 0.00006 0.00001 0.00007 1.91901 A26 1.97469 0.00001 0.00009 -0.00004 0.00005 1.97474 A27 1.94794 0.00000 -0.00013 0.00005 -0.00008 1.94786 A28 1.86982 0.00000 0.00003 -0.00004 -0.00001 1.86981 A29 1.87649 0.00000 0.00001 0.00001 0.00002 1.87651 A30 1.87158 0.00000 -0.00006 0.00001 -0.00006 1.87152 A31 1.92495 0.00000 -0.00005 -0.00001 -0.00006 1.92489 A32 1.94121 0.00000 -0.00004 0.00002 -0.00002 1.94119 A33 1.96020 0.00000 0.00008 0.00001 0.00009 1.96029 A34 1.87519 0.00000 0.00000 -0.00002 -0.00003 1.87516 A35 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A36 1.87449 0.00000 0.00001 0.00000 0.00002 1.87450 A37 2.10008 -0.00001 -0.00002 -0.00010 -0.00012 2.09996 A38 2.13953 0.00002 0.00002 0.00011 0.00014 2.13967 A39 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 A40 2.12448 0.00000 0.00000 0.00002 0.00002 2.12450 A41 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A42 2.06745 0.00000 0.00000 -0.00001 -0.00002 2.06743 A43 2.09364 0.00000 0.00000 -0.00001 -0.00001 2.09363 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09574 0.00000 0.00000 0.00001 0.00001 2.09575 A46 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A47 2.09787 0.00000 0.00000 0.00001 0.00001 2.09788 A48 2.09869 0.00000 0.00000 -0.00001 -0.00001 2.09869 A49 2.09540 0.00000 0.00000 0.00001 0.00001 2.09541 A50 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A51 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A52 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A53 2.09148 0.00000 0.00001 -0.00001 0.00001 2.09148 A54 2.06906 0.00000 -0.00001 0.00000 -0.00001 2.06905 A55 1.94220 0.00000 -0.00004 -0.00002 -0.00006 1.94214 A56 1.92372 0.00000 0.00002 0.00003 0.00005 1.92377 A57 1.97407 0.00000 0.00001 0.00005 0.00005 1.97412 A58 1.85654 0.00000 0.00001 -0.00002 -0.00001 1.85653 A59 1.88538 0.00000 0.00000 -0.00005 -0.00005 1.88533 A60 1.87693 0.00000 0.00002 0.00000 0.00002 1.87694 D1 -0.02832 0.00039 0.00031 0.00009 0.00040 -0.02791 D2 3.09420 -0.00038 0.00013 -0.00006 0.00007 3.09427 D3 -3.13244 0.00039 0.00014 0.00017 0.00031 -3.13213 D4 -0.00992 -0.00038 -0.00005 0.00002 -0.00002 -0.00994 D5 2.07475 0.00000 0.00038 0.00066 0.00104 2.07578 D6 -2.15307 0.00000 0.00037 0.00065 0.00102 -2.15205 D7 -0.05135 0.00000 0.00041 0.00070 0.00111 -0.05024 D8 -1.10367 0.00000 0.00055 0.00057 0.00113 -1.10255 D9 0.95170 0.00000 0.00054 0.00056 0.00111 0.95280 D10 3.05342 0.00001 0.00058 0.00062 0.00120 3.05462 D11 -2.53073 -0.00149 0.00000 0.00000 0.00000 -2.53073 D12 1.76993 -0.00080 0.00011 0.00003 0.00014 1.77007 D13 -0.58169 -0.00077 0.00027 0.00006 0.00033 -0.58136 D14 0.62955 -0.00073 0.00018 0.00015 0.00033 0.62988 D15 -1.35298 -0.00004 0.00029 0.00018 0.00047 -1.35251 D16 2.57858 -0.00001 0.00045 0.00021 0.00066 2.57925 D17 0.88665 -0.00015 -0.00001 -0.00016 -0.00017 0.88648 D18 2.98040 -0.00015 -0.00002 -0.00015 -0.00017 2.98023 D19 -1.19628 -0.00015 -0.00001 -0.00016 -0.00017 -1.19645 D20 -1.07528 0.00022 0.00006 -0.00018 -0.00012 -1.07540 D21 1.01847 0.00022 0.00005 -0.00017 -0.00012 1.01835 D22 3.12497 0.00022 0.00006 -0.00018 -0.00012 3.12486 D23 -2.94365 -0.00007 -0.00007 -0.00013 -0.00019 -2.94384 D24 -0.84990 -0.00007 -0.00008 -0.00012 -0.00020 -0.85009 D25 1.25661 -0.00007 -0.00007 -0.00013 -0.00020 1.25641 D26 1.59157 -0.00017 0.00030 0.00003 0.00032 1.59189 D27 -0.62513 -0.00018 0.00026 0.00001 0.00026 -0.62487 D28 -2.65135 -0.00018 0.00026 0.00003 0.00029 -2.65105 D29 -2.69893 0.00029 0.00047 0.00010 0.00057 -2.69836 D30 1.36756 0.00028 0.00043 0.00008 0.00051 1.36807 D31 -0.65866 0.00028 0.00043 0.00011 0.00054 -0.65812 D32 -0.75281 -0.00009 0.00044 0.00003 0.00048 -0.75234 D33 -2.96951 -0.00009 0.00040 0.00001 0.00042 -2.96909 D34 1.28746 -0.00009 0.00040 0.00004 0.00045 1.28791 D35 2.97699 0.00000 0.00165 -0.00034 0.00131 2.97831 D36 -1.21651 0.00000 0.00179 -0.00040 0.00139 -1.21512 D37 0.89627 0.00000 0.00168 -0.00039 0.00129 0.89756 D38 -1.08066 0.00000 0.00174 -0.00033 0.00141 -1.07925 D39 1.00903 0.00000 0.00188 -0.00040 0.00148 1.01051 D40 3.12180 0.00000 0.00177 -0.00038 0.00138 3.12319 D41 0.96419 0.00000 0.00168 -0.00029 0.00139 0.96558 D42 3.05388 0.00000 0.00182 -0.00035 0.00146 3.05534 D43 -1.11653 0.00000 0.00170 -0.00034 0.00137 -1.11516 D44 -2.98497 0.00000 0.00059 -0.00104 -0.00045 -2.98542 D45 -0.90624 0.00000 0.00053 -0.00106 -0.00053 -0.90677 D46 1.19523 0.00000 0.00057 -0.00104 -0.00047 1.19477 D47 1.04700 0.00000 0.00066 -0.00101 -0.00035 1.04665 D48 3.12574 0.00000 0.00060 -0.00104 -0.00044 3.12530 D49 -1.05598 0.00000 0.00065 -0.00102 -0.00037 -1.05635 D50 -0.99288 0.00000 0.00067 -0.00109 -0.00042 -0.99331 D51 1.08585 0.00000 0.00061 -0.00112 -0.00051 1.08534 D52 -3.09586 0.00000 0.00065 -0.00110 -0.00044 -3.09630 D53 1.16669 0.00000 -0.00069 -0.00033 -0.00102 1.16567 D54 -1.97089 0.00000 -0.00080 -0.00029 -0.00109 -1.97198 D55 -2.98983 0.00000 -0.00085 -0.00038 -0.00123 -2.99106 D56 0.15577 0.00000 -0.00095 -0.00034 -0.00129 0.15448 D57 -0.90922 0.00000 -0.00083 -0.00031 -0.00114 -0.91036 D58 2.23639 0.00000 -0.00094 -0.00027 -0.00121 2.23518 D59 -3.13621 0.00000 -0.00008 0.00005 -0.00003 -3.13624 D60 0.00883 0.00000 -0.00010 0.00001 -0.00008 0.00875 D61 0.00159 0.00000 0.00002 0.00002 0.00003 0.00162 D62 -3.13655 0.00000 0.00000 -0.00003 -0.00002 -3.13658 D63 3.13532 0.00000 0.00010 -0.00005 0.00004 3.13536 D64 -0.00748 0.00000 0.00009 0.00001 0.00010 -0.00739 D65 -0.00238 0.00000 -0.00001 -0.00001 -0.00002 -0.00240 D66 3.13800 0.00000 -0.00001 0.00005 0.00003 3.13803 D67 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D68 -3.13982 0.00000 -0.00001 -0.00004 -0.00005 -3.13987 D69 3.13819 0.00000 0.00000 0.00005 0.00004 3.13823 D70 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D71 -0.00087 0.00000 0.00000 -0.00003 -0.00003 -0.00090 D72 -3.14143 0.00000 -0.00001 -0.00001 -0.00001 -3.14144 D73 3.13895 0.00000 0.00000 0.00002 0.00001 3.13897 D74 -0.00161 0.00000 -0.00001 0.00004 0.00003 -0.00158 D75 0.00009 0.00000 0.00001 0.00003 0.00004 0.00013 D76 -3.14078 0.00000 -0.00001 0.00001 0.00001 -3.14077 D77 3.14065 0.00000 0.00002 0.00001 0.00003 3.14067 D78 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D79 0.00160 0.00000 -0.00001 -0.00001 -0.00002 0.00158 D80 -3.13880 0.00000 0.00000 -0.00007 -0.00007 -3.13887 D81 -3.14072 0.00000 0.00001 0.00001 0.00002 -3.14071 D82 0.00207 0.00000 0.00002 -0.00005 -0.00004 0.00203 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005185 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-3.411309D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492604 0.508760 -0.249267 2 6 0 1.691221 0.399540 0.338942 3 6 0 2.140801 0.318464 1.787655 4 1 0 3.100968 0.860584 1.806711 5 6 0 2.466127 -1.149618 2.163401 6 1 0 3.147180 -1.602723 1.431575 7 1 0 2.945966 -1.215664 3.147365 8 1 0 1.557228 -1.761123 2.185060 9 14 0 1.242744 1.223999 3.231215 10 6 0 -0.111427 0.199731 4.081083 11 1 0 -0.455978 0.713176 4.987073 12 1 0 -0.989707 0.038297 3.448198 13 1 0 0.258082 -0.787574 4.381693 14 6 0 0.571176 2.911923 2.692847 15 1 0 0.208248 3.471859 3.562989 16 1 0 1.351966 3.515897 2.215806 17 1 0 -0.254646 2.822552 1.980248 18 6 0 2.607570 1.531431 4.520973 19 6 0 3.665000 2.418702 4.239684 20 6 0 4.684111 2.660976 5.161061 21 6 0 4.672185 2.016048 6.399681 22 6 0 3.636684 1.132953 6.705642 23 6 0 2.620133 0.897677 5.776534 24 1 0 1.823672 0.206603 6.041601 25 1 0 3.618722 0.626860 7.667877 26 1 0 5.464242 2.202021 7.120664 27 1 0 5.485866 3.352892 4.914648 28 1 0 3.696785 2.937169 3.282568 29 6 0 -0.881395 0.560146 0.353363 30 1 0 -1.387544 1.505387 0.112182 31 1 0 -1.508109 -0.241229 -0.061181 32 1 0 -0.877580 0.446718 1.437413 33 1 0 0.496605 0.534771 -1.340224 34 1 0 2.535086 0.339439 -0.353620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339628 0.000000 3 C 2.627131 1.519034 0.000000 4 H 3.339818 2.086694 1.102804 0.000000 5 C 3.530719 2.515754 1.549931 2.138027 0.000000 6 H 3.785547 2.706053 2.197852 2.492136 1.097591 7 H 4.530975 3.474264 2.202420 2.476325 1.096719 8 H 3.494530 2.845096 2.196171 3.065881 1.095676 9 Si 3.631533 3.040742 1.926232 2.369447 2.875926 10 C 4.383182 4.158496 3.216588 3.991112 3.484542 11 H 5.325491 5.129713 4.139485 4.773709 4.470103 12 H 4.011213 4.121329 3.554712 4.483777 3.873582 13 H 4.814693 4.450501 3.390720 4.174800 3.150771 14 C 3.799658 3.620419 3.163720 3.375363 4.513010 15 H 4.836746 4.693914 4.102495 4.274470 5.330563 16 H 3.982206 3.653682 3.321017 3.205785 4.796992 17 H 3.298902 3.514438 3.470694 3.890962 4.818121 18 C 5.317342 4.428347 3.026581 2.839136 3.572978 19 C 5.819163 4.815455 3.570243 2.943675 4.298971 20 C 7.174428 6.109363 4.830700 4.123035 5.331607 21 C 7.996832 6.944912 5.528154 4.989910 5.730113 22 C 7.658042 6.697580 5.204580 4.935656 5.216539 23 C 6.402181 5.538811 4.059114 3.999009 4.155703 24 H 6.437241 5.707459 4.267218 4.471406 4.158428 25 H 8.512798 7.581571 6.070945 5.888630 5.897762 26 H 9.049873 7.967207 6.560034 5.968469 6.693029 27 H 7.725787 6.637673 5.493206 4.643126 6.079538 28 H 5.351431 4.373418 3.393151 2.616364 4.412355 29 C 1.501225 2.577665 3.353993 4.249906 4.171982 30 H 2.158441 3.279194 4.082305 4.840861 5.109533 31 H 2.144927 3.287308 4.128679 5.093780 4.644188 32 H 2.173970 2.794210 3.041339 4.017028 3.775676 33 H 1.091275 2.065187 3.540311 4.097812 4.357933 34 H 2.052143 1.093326 2.177375 2.293217 2.925310 6 7 8 9 10 6 H 0.000000 7 H 1.770378 0.000000 8 H 1.766572 1.775429 0.000000 9 Si 3.854341 2.976568 3.178726 0.000000 10 C 4.570258 3.496116 3.197540 1.898731 0.000000 11 H 5.566660 4.321825 4.245755 2.495923 1.096886 12 H 4.886057 4.141551 3.364567 2.537087 1.094523 13 H 4.208866 2.988569 2.731442 2.517853 1.096209 14 C 5.348704 4.783638 4.802864 1.894711 3.122360 15 H 6.239521 5.444328 5.576964 2.496623 3.328277 16 H 5.480701 5.079007 5.281100 2.509140 4.076486 17 H 5.608612 5.283302 4.933044 2.522393 3.363512 18 C 4.433789 3.089958 4.171405 1.902824 3.059391 19 C 4.932086 3.862485 5.112252 2.882993 4.382966 20 C 5.869442 4.701538 6.179720 4.199073 5.497387 21 C 6.332711 4.899118 6.460109 4.735777 5.617637 22 C 5.961486 4.319077 5.756341 4.220293 4.669855 23 C 5.040679 3.388939 4.593220 2.912445 3.289849 24 H 5.126176 3.414526 4.337724 3.044806 2.754685 25 H 6.639642 4.927730 6.325623 5.068117 5.192451 26 H 7.225690 5.814585 7.438512 5.822834 6.658552 27 H 6.493026 5.517798 7.002714 5.036886 6.478191 28 H 4.933444 4.222326 5.277895 2.993311 4.757486 29 C 4.697868 5.060498 3.832791 3.637953 3.823434 30 H 5.653748 5.949434 4.861954 4.089738 4.368682 31 H 5.074810 5.575219 4.092916 4.533647 4.393576 32 H 4.516519 4.506324 3.370732 2.884036 2.763509 33 H 4.390593 5.403874 4.338627 4.682929 5.465577 34 H 2.708057 3.852800 3.437072 3.911987 5.166251 11 12 13 14 15 11 H 0.000000 12 H 1.763084 0.000000 13 H 1.768789 1.763647 0.000000 14 C 3.339612 3.356283 4.078787 0.000000 15 H 3.174829 3.638354 4.337686 1.096537 0.000000 16 H 4.336338 4.369889 4.940396 1.096352 1.767748 17 H 3.678451 3.232224 4.366101 1.094425 1.772270 18 C 3.205014 4.039889 3.304131 3.065078 3.231058 19 C 4.522153 5.287634 4.680541 3.493955 3.676437 20 C 5.499519 6.481092 5.664772 4.803259 4.821277 21 C 5.476403 6.684293 5.605076 5.600133 5.485703 22 C 4.458651 5.763046 4.528147 5.353933 5.205854 23 C 3.181155 4.380711 3.219463 4.214800 4.164539 24 H 2.562313 3.830035 2.488927 4.483487 4.406246 25 H 4.878252 6.276123 4.908516 6.265778 6.047764 26 H 6.466674 7.734480 6.598769 6.637140 6.472636 27 H 6.502219 7.420921 6.690085 5.411565 5.449256 28 H 5.009683 5.513085 5.187144 3.180856 3.540398 29 C 4.655714 3.140392 4.397977 3.621326 4.468455 30 H 5.025930 3.666010 5.118054 3.531962 4.280378 31 H 5.244305 3.558457 4.812177 4.674447 5.465117 32 H 3.584527 2.054905 3.388508 3.122858 3.853384 33 H 6.401089 5.038313 5.877570 4.682101 5.722861 34 H 6.132630 5.193138 5.373834 4.444725 5.528658 16 17 18 19 20 16 H 0.000000 17 H 1.765621 0.000000 18 C 3.290660 4.039129 0.000000 19 C 3.263441 4.542221 1.408734 0.000000 20 C 4.528644 5.876649 2.449001 1.395070 0.000000 21 C 5.547812 6.667496 2.833202 2.417052 1.396515 22 C 5.572880 6.350318 2.447578 2.781169 2.411988 23 C 4.598055 5.136272 1.406498 2.401494 2.783529 24 H 5.080418 5.259011 2.163788 3.395700 3.870583 25 H 6.573416 7.223100 3.426906 3.868507 3.399530 26 H 6.534120 7.714572 3.920288 3.403567 2.158539 27 H 4.939580 6.468806 3.428890 2.154958 1.087327 28 H 2.640281 4.162089 2.167057 1.088985 2.140054 29 C 4.146451 2.856230 5.521345 6.263180 7.648680 30 H 3.996536 2.551088 5.949710 6.587763 7.980699 31 H 5.242203 3.889133 6.409155 7.234205 8.604545 32 H 3.872548 2.515413 4.778202 5.690033 7.049887 33 H 4.718485 4.101689 6.308973 6.687548 8.020142 34 H 4.253423 4.404021 5.018741 5.167058 6.357637 21 22 23 24 25 21 C 0.000000 22 C 1.394895 0.000000 23 C 2.418674 1.397129 0.000000 24 H 3.393573 2.141515 1.087288 0.000000 25 H 2.155910 1.087359 2.155852 2.458372 0.000000 26 H 1.087087 2.157573 3.405430 4.289502 2.487271 27 H 2.157441 3.399304 3.870834 4.957906 4.300901 28 H 3.393561 3.869915 3.396848 4.310082 4.957273 29 C 8.337857 7.816175 6.464164 6.308600 8.588226 30 H 8.747213 8.297908 6.965319 6.867078 9.106209 31 H 9.221392 8.610874 7.240055 6.967443 9.315380 32 H 7.608337 6.971637 5.591541 5.343498 7.685562 33 H 8.918284 8.657591 7.435679 7.507340 9.534253 34 H 7.279100 7.188627 6.156107 6.436040 8.099462 26 27 28 29 30 26 H 0.000000 27 H 2.488268 0.000000 28 H 4.288977 2.457096 0.000000 29 C 9.421212 8.315454 5.932134 0.000000 30 H 9.826042 8.586078 6.160500 1.099015 0.000000 31 H 10.303497 9.305497 6.955127 1.098553 1.759335 32 H 8.694777 7.812200 5.525556 1.089975 1.771180 33 H 9.952074 8.482805 6.114155 2.183521 2.569357 34 H 8.241001 6.748530 4.617317 3.495838 4.118669 31 32 33 34 31 H 0.000000 32 H 1.765396 0.000000 33 H 2.501400 3.100227 0.000000 34 H 4.095134 3.855594 2.273093 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1755918 0.3334346 0.3261623 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7023573384 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000041 0.000038 0.000049 Rot= 1.000000 -0.000008 -0.000005 -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) = -796.930306286 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 -0.000159606 -0.002085667 -0.000071102 2 6 0.000415013 0.003059382 0.000045459 3 6 -0.001183492 0.000648680 0.000403649 4 1 0.000925449 -0.001624378 -0.000377819 5 6 0.000003445 0.000002919 0.000002211 6 1 0.000001293 -0.000000143 0.000001055 7 1 0.000000519 0.000000788 0.000000365 8 1 0.000000783 -0.000000671 0.000000561 9 14 0.000000209 -0.000000855 -0.000006103 10 6 -0.000002222 0.000001224 0.000005570 11 1 -0.000000318 -0.000000846 -0.000000952 12 1 0.000001239 -0.000001335 -0.000002007 13 1 0.000001587 0.000000471 -0.000000055 14 6 -0.000004067 -0.000005017 0.000001472 15 1 -0.000000988 0.000000578 -0.000000513 16 1 0.000000627 0.000001295 -0.000000737 17 1 0.000001640 -0.000001670 -0.000002814 18 6 -0.000000751 0.000000219 0.000001687 19 6 -0.000000152 0.000001427 0.000000901 20 6 -0.000000805 0.000001952 -0.000000292 21 6 -0.000000504 0.000002921 -0.000000314 22 6 -0.000001710 0.000002231 -0.000000212 23 6 -0.000000006 0.000001800 -0.000000199 24 1 -0.000001005 0.000000219 0.000000241 25 1 -0.000000383 0.000002082 0.000000275 26 1 -0.000001154 0.000002575 0.000000325 27 1 -0.000001414 0.000002217 0.000000122 28 1 -0.000001742 0.000001010 -0.000000334 29 6 0.000005866 -0.000007125 0.000000651 30 1 -0.000001066 -0.000001159 -0.000001248 31 1 0.000000213 -0.000001804 -0.000000750 32 1 0.000001014 -0.000000089 0.000001033 33 1 0.000000809 -0.000000729 -0.000000175 34 1 0.000001678 -0.000002501 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059382 RMS 0.000437654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489510 RMS 0.000180431 Search for a local minimum. Step number 7 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 6 7 DE= -3.88D-08 DEPred=-3.41D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.17D-03 DXMaxT set to 7.39D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00059 0.00076 0.00157 0.00211 0.00263 Eigenvalues --- 0.00539 0.01134 0.01288 0.02004 0.02042 Eigenvalues --- 0.02089 0.02139 0.02168 0.02270 0.02368 Eigenvalues --- 0.02382 0.02461 0.02540 0.02818 0.02894 Eigenvalues --- 0.03083 0.03460 0.03717 0.04376 0.04557 Eigenvalues --- 0.04901 0.05154 0.05341 0.05413 0.05458 Eigenvalues --- 0.06804 0.07038 0.07919 0.09374 0.11705 Eigenvalues --- 0.12644 0.12728 0.12954 0.13439 0.13662 Eigenvalues --- 0.14081 0.14368 0.14580 0.15017 0.15226 Eigenvalues --- 0.15612 0.15762 0.15908 0.15992 0.16066 Eigenvalues --- 0.16106 0.16361 0.16426 0.16555 0.17021 Eigenvalues --- 0.17328 0.18643 0.18946 0.19774 0.20007 Eigenvalues --- 0.20179 0.21950 0.21994 0.23180 0.28067 Eigenvalues --- 0.29567 0.32567 0.33563 0.33714 0.33816 Eigenvalues --- 0.33926 0.33943 0.34043 0.34075 0.34129 Eigenvalues --- 0.34312 0.34391 0.34434 0.34562 0.34651 Eigenvalues --- 0.34771 0.34967 0.35107 0.35129 0.35138 Eigenvalues --- 0.35159 0.35226 0.36396 0.41486 0.41640 Eigenvalues --- 0.45468 0.45717 0.46593 0.46690 0.60613 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.81708756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07028 -0.04996 -0.01441 -0.00733 0.00143 Iteration 1 RMS(Cart)= 0.00028715 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 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 2.53153 0.00000 0.00000 0.00000 0.00000 2.53153 R2 2.83690 0.00000 0.00000 -0.00001 -0.00001 2.83689 R3 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R4 2.87056 0.00000 -0.00001 -0.00001 -0.00001 2.87055 R5 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 R7 2.92894 0.00000 0.00000 0.00000 0.00000 2.92895 R8 3.64005 0.00000 0.00000 0.00000 0.00001 3.64006 R9 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R10 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R11 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R12 3.58808 0.00000 0.00000 0.00001 0.00001 3.58809 R13 3.58048 0.00000 0.00000 -0.00002 -0.00002 3.58046 R14 3.59582 0.00000 0.00000 0.00000 0.00000 3.59582 R15 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 R16 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R17 2.07153 0.00000 0.00000 0.00000 -0.00001 2.07153 R18 2.07215 0.00000 0.00000 0.00000 0.00001 2.07216 R19 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R20 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R21 2.66212 0.00000 0.00000 0.00000 0.00000 2.66212 R22 2.65790 0.00000 0.00000 0.00000 0.00001 2.65790 R23 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R24 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R25 2.63903 0.00000 0.00000 0.00000 0.00000 2.63903 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63597 0.00000 0.00000 0.00000 0.00001 2.63597 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.64019 0.00000 0.00000 -0.00001 -0.00001 2.64018 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R32 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R33 2.07596 0.00000 0.00000 0.00000 0.00000 2.07597 R34 2.05975 0.00000 0.00000 0.00000 0.00000 2.05976 A1 2.27240 -0.00001 0.00001 0.00000 0.00001 2.27241 A2 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 A3 1.98652 0.00000 0.00000 0.00000 -0.00001 1.98651 A4 2.32941 -0.00001 0.00000 0.00002 0.00002 2.32944 A5 2.00087 -0.00001 0.00000 -0.00001 -0.00001 2.00085 A6 1.95277 0.00000 0.00000 -0.00001 -0.00001 1.95276 A7 1.82134 0.00000 0.00000 0.00001 0.00001 1.82135 A8 1.92184 -0.00016 0.00000 0.00001 0.00000 1.92185 A9 2.15514 0.00016 0.00001 -0.00001 -0.00001 2.15513 A10 1.85322 -0.00054 0.00000 -0.00003 -0.00003 1.85319 A11 1.73339 0.00048 0.00000 0.00003 0.00003 1.73342 A12 1.94063 0.00000 0.00000 -0.00001 -0.00001 1.94062 A13 1.93866 0.00000 0.00000 0.00000 -0.00001 1.93865 A14 1.94591 0.00000 0.00000 0.00000 0.00000 1.94591 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.87744 0.00000 0.00000 0.00000 0.00000 1.87745 A17 1.87288 0.00000 0.00000 -0.00001 0.00000 1.87287 A18 1.88766 0.00000 0.00000 0.00000 0.00001 1.88767 A19 1.99803 0.00000 0.00000 0.00000 -0.00001 1.99802 A20 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A21 1.82298 0.00000 0.00000 0.00003 0.00003 1.82301 A22 1.93368 0.00000 0.00001 0.00002 0.00003 1.93370 A23 1.87059 0.00000 0.00000 -0.00005 -0.00005 1.87054 A24 1.87852 0.00000 -0.00001 0.00000 0.00000 1.87852 A25 1.91901 0.00000 -0.00001 0.00000 -0.00001 1.91900 A26 1.97474 0.00000 0.00000 0.00001 0.00001 1.97475 A27 1.94786 0.00000 0.00001 -0.00003 -0.00003 1.94784 A28 1.86981 0.00000 0.00000 0.00002 0.00001 1.86982 A29 1.87651 0.00000 0.00000 0.00001 0.00001 1.87652 A30 1.87152 0.00000 0.00000 0.00000 0.00000 1.87152 A31 1.92489 0.00000 0.00000 0.00001 0.00001 1.92490 A32 1.94119 0.00000 0.00000 0.00000 0.00000 1.94119 A33 1.96029 0.00000 0.00001 0.00000 0.00001 1.96029 A34 1.87516 0.00000 0.00000 -0.00002 -0.00002 1.87514 A35 1.88456 0.00000 0.00000 0.00001 0.00001 1.88457 A36 1.87450 0.00000 0.00000 0.00000 0.00000 1.87450 A37 2.09996 0.00000 -0.00001 0.00002 0.00002 2.09998 A38 2.13967 0.00000 0.00001 -0.00002 -0.00001 2.13965 A39 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 A40 2.12450 0.00000 0.00000 0.00000 0.00000 2.12451 A41 2.09125 0.00000 0.00000 0.00000 0.00000 2.09124 A42 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A46 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A47 2.09788 0.00000 0.00000 0.00001 0.00001 2.09788 A48 2.09869 0.00000 0.00000 -0.00001 -0.00001 2.09868 A49 2.09541 0.00000 0.00000 0.00000 0.00000 2.09542 A50 2.09558 0.00000 0.00000 0.00000 -0.00001 2.09557 A51 2.09219 0.00000 0.00000 0.00000 0.00000 2.09220 A52 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A53 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 A54 2.06905 0.00000 0.00000 0.00000 0.00001 2.06906 A55 1.94214 0.00000 0.00000 -0.00001 -0.00001 1.94212 A56 1.92377 0.00000 0.00000 0.00001 0.00001 1.92379 A57 1.97412 0.00000 0.00001 0.00001 0.00002 1.97414 A58 1.85653 0.00000 0.00000 -0.00001 -0.00001 1.85652 A59 1.88533 0.00000 -0.00001 -0.00001 -0.00002 1.88531 A60 1.87694 0.00000 0.00000 0.00001 0.00001 1.87695 D1 -0.02791 0.00039 0.00001 0.00003 0.00004 -0.02787 D2 3.09427 -0.00039 0.00000 -0.00002 -0.00002 3.09425 D3 -3.13213 0.00039 0.00002 0.00002 0.00004 -3.13209 D4 -0.00994 -0.00039 0.00001 -0.00002 -0.00002 -0.00996 D5 2.07578 0.00000 0.00003 0.00026 0.00029 2.07608 D6 -2.15205 0.00000 0.00003 0.00025 0.00028 -2.15177 D7 -0.05024 0.00000 0.00003 0.00028 0.00032 -0.04992 D8 -1.10255 0.00000 0.00002 0.00027 0.00029 -1.10225 D9 0.95280 0.00000 0.00003 0.00026 0.00028 0.95308 D10 3.05462 0.00000 0.00003 0.00029 0.00032 3.05494 D11 -2.53073 -0.00149 0.00000 0.00000 0.00000 -2.53073 D12 1.77007 -0.00080 0.00000 0.00002 0.00002 1.77009 D13 -0.58136 -0.00077 0.00000 0.00005 0.00005 -0.58131 D14 0.62988 -0.00073 0.00001 0.00004 0.00006 0.62993 D15 -1.35251 -0.00004 0.00001 0.00006 0.00008 -1.35243 D16 2.57925 -0.00001 0.00001 0.00009 0.00010 2.57935 D17 0.88648 -0.00014 -0.00001 0.00003 0.00002 0.88650 D18 2.98023 -0.00014 -0.00001 0.00002 0.00002 2.98025 D19 -1.19645 -0.00014 -0.00001 0.00003 0.00003 -1.19642 D20 -1.07540 0.00021 -0.00001 0.00002 0.00002 -1.07538 D21 1.01835 0.00022 -0.00001 0.00002 0.00001 1.01837 D22 3.12486 0.00022 -0.00001 0.00003 0.00002 3.12488 D23 -2.94384 -0.00008 0.00000 0.00000 0.00000 -2.94384 D24 -0.85009 -0.00008 0.00000 0.00000 0.00000 -0.85009 D25 1.25641 -0.00008 0.00000 0.00001 0.00001 1.25642 D26 1.59189 -0.00018 0.00002 -0.00008 -0.00006 1.59183 D27 -0.62487 -0.00018 0.00001 -0.00010 -0.00009 -0.62495 D28 -2.65105 -0.00018 0.00002 -0.00012 -0.00010 -2.65116 D29 -2.69836 0.00028 0.00003 -0.00005 -0.00002 -2.69838 D30 1.36807 0.00028 0.00002 -0.00007 -0.00005 1.36802 D31 -0.65812 0.00028 0.00002 -0.00009 -0.00006 -0.65818 D32 -0.75234 -0.00009 0.00002 -0.00006 -0.00004 -0.75238 D33 -2.96909 -0.00009 0.00001 -0.00008 -0.00007 -2.96916 D34 1.28791 -0.00010 0.00002 -0.00010 -0.00008 1.28782 D35 2.97831 0.00000 0.00003 0.00014 0.00017 2.97848 D36 -1.21512 0.00000 0.00002 0.00017 0.00019 -1.21493 D37 0.89756 0.00000 0.00003 0.00014 0.00018 0.89774 D38 -1.07925 0.00000 0.00004 0.00015 0.00019 -1.07907 D39 1.01051 0.00000 0.00003 0.00018 0.00020 1.01071 D40 3.12319 0.00000 0.00004 0.00016 0.00019 3.12338 D41 0.96558 0.00000 0.00003 0.00013 0.00017 0.96575 D42 3.05534 0.00000 0.00002 0.00016 0.00019 3.05553 D43 -1.11516 0.00000 0.00003 0.00014 0.00017 -1.11499 D44 -2.98542 0.00000 -0.00011 -0.00071 -0.00082 -2.98624 D45 -0.90677 0.00000 -0.00011 -0.00073 -0.00084 -0.90761 D46 1.19477 0.00000 -0.00011 -0.00073 -0.00084 1.19393 D47 1.04665 0.00000 -0.00011 -0.00072 -0.00083 1.04582 D48 3.12530 0.00000 -0.00011 -0.00074 -0.00085 3.12445 D49 -1.05635 0.00000 -0.00011 -0.00074 -0.00085 -1.05720 D50 -0.99331 0.00000 -0.00011 -0.00067 -0.00078 -0.99409 D51 1.08534 0.00000 -0.00011 -0.00069 -0.00080 1.08454 D52 -3.09630 0.00000 -0.00011 -0.00069 -0.00081 -3.09711 D53 1.16567 0.00000 -0.00004 0.00028 0.00023 1.16590 D54 -1.97198 0.00000 -0.00005 0.00030 0.00025 -1.97173 D55 -2.99106 0.00000 -0.00005 0.00026 0.00021 -2.99084 D56 0.15448 0.00000 -0.00005 0.00029 0.00023 0.15471 D57 -0.91036 0.00000 -0.00004 0.00026 0.00022 -0.91014 D58 2.23518 0.00000 -0.00005 0.00028 0.00024 2.23542 D59 -3.13624 0.00000 0.00000 0.00003 0.00003 -3.13621 D60 0.00875 0.00000 0.00000 0.00002 0.00002 0.00877 D61 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D62 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D63 3.13536 0.00000 0.00000 -0.00003 -0.00003 3.13534 D64 -0.00739 0.00000 0.00001 -0.00003 -0.00002 -0.00741 D65 -0.00240 0.00000 0.00000 -0.00001 -0.00001 -0.00241 D66 3.13803 0.00000 0.00000 -0.00001 0.00000 3.13803 D67 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D68 -3.13987 0.00000 0.00000 -0.00001 -0.00001 -3.13988 D69 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D70 -0.00163 0.00000 0.00000 0.00001 0.00000 -0.00163 D71 -0.00090 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D72 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D73 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D74 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D75 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D76 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D77 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D78 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D79 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D80 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13888 D81 -3.14071 0.00000 0.00000 0.00001 0.00000 -3.14070 D82 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-4.701238D-09 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) 1.5012 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.519 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5499 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9262 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8987 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8947 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9028 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -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) 1.0964 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0944 -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) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3949 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,32) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.1989 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.9521 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.8189 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.4656 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.6412 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.8855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.3548 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.1136 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 123.4804 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.1817 -DE/DX = -0.0005 ! ! A11 A(4,3,9) 99.3158 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 111.1899 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0768 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4925 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0579 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5696 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3079 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1552 -DE/DX = 0.0 ! ! A19 A(3,9,10) 114.4785 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.7839 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.4488 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.7914 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.1767 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.6314 -DE/DX = 0.0 ! ! A25 A(9,10,11) 109.951 -DE/DX = 0.0 ! ! A26 A(9,10,12) 113.144 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.6044 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.1324 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5159 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.23 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2883 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.2219 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.3161 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4386 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9772 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.401 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.319 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.5938 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0868 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.725 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8196 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4552 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9564 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9661 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0774 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5546 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1995 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2459 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0583 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.068 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8738 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6189 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8331 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.548 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2762 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.2241 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.1088 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3715 -DE/DX = 0.0 ! ! A59 A(30,29,32) 108.0215 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5409 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -1.5993 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 177.2886 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) -179.4576 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -0.5698 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 118.9337 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -123.3035 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -2.8783 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -63.1713 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 54.5916 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 175.0168 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -145.0001 -DE/DX = -0.0015 ! ! D12 D(1,2,3,5) 101.4174 -DE/DX = -0.0008 ! ! D13 D(1,2,3,9) -33.3094 -DE/DX = -0.0008 ! ! D14 D(34,2,3,4) 36.0893 -DE/DX = -0.0007 ! ! D15 D(34,2,3,5) -77.4933 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 147.78 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.7917 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 170.7546 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -68.5516 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -61.6157 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.3473 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.041 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -168.6696 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.7067 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 71.9871 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 91.2085 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -35.8022 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -151.8942 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -154.6045 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 78.3847 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -37.7073 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -43.1057 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) -170.1165 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 73.7916 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 170.6444 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -69.6212 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 51.4264 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.8365 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.8979 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.9455 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 55.3238 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 175.0582 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.8942 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.052 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -51.9542 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 68.4551 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.9686 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.0664 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.5243 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.9123 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 62.1855 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.4051 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.7879 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.986 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -171.375 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.8511 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.1597 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.0664 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6932 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5013 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0928 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7126 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6431 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.4232 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1377 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.796 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0004 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9014 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8076 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0934 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0513 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9914 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8496 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0905 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0073 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.953 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9473 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0131 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0904 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8442 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) -179.9492 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01267755 RMS(Int)= 0.00514950 Iteration 2 RMS(Cart)= 0.00010977 RMS(Int)= 0.00514932 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00514932 Iteration 1 RMS(Cart)= 0.00776673 RMS(Int)= 0.00315555 Iteration 2 RMS(Cart)= 0.00475915 RMS(Int)= 0.00351002 Iteration 3 RMS(Cart)= 0.00291644 RMS(Int)= 0.00401288 Iteration 4 RMS(Cart)= 0.00178730 RMS(Int)= 0.00439301 Iteration 5 RMS(Cart)= 0.00109535 RMS(Int)= 0.00464610 Iteration 6 RMS(Cart)= 0.00067130 RMS(Int)= 0.00480749 Iteration 7 RMS(Cart)= 0.00041142 RMS(Int)= 0.00490851 Iteration 8 RMS(Cart)= 0.00025215 RMS(Int)= 0.00497116 Iteration 9 RMS(Cart)= 0.00015453 RMS(Int)= 0.00500983 Iteration 10 RMS(Cart)= 0.00009471 RMS(Int)= 0.00503362 Iteration 11 RMS(Cart)= 0.00005805 RMS(Int)= 0.00504824 Iteration 12 RMS(Cart)= 0.00003557 RMS(Int)= 0.00505722 Iteration 13 RMS(Cart)= 0.00002180 RMS(Int)= 0.00506272 Iteration 14 RMS(Cart)= 0.00001336 RMS(Int)= 0.00506610 Iteration 15 RMS(Cart)= 0.00000819 RMS(Int)= 0.00506817 Iteration 16 RMS(Cart)= 0.00000502 RMS(Int)= 0.00506943 Iteration 17 RMS(Cart)= 0.00000308 RMS(Int)= 0.00507021 Iteration 18 RMS(Cart)= 0.00000189 RMS(Int)= 0.00507069 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00507098 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.00507116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498801 0.533512 -0.240473 2 6 0 1.694254 0.375451 0.343251 3 6 0 2.147046 0.288333 1.790608 4 1 0 3.086289 0.865736 1.818350 5 6 0 2.475114 -1.177191 2.173894 6 1 0 3.162996 -1.630361 1.448516 7 1 0 2.948220 -1.237959 3.161454 8 1 0 1.568345 -1.791987 2.191313 9 14 0 1.242271 1.198427 3.227098 10 6 0 -0.105559 0.171448 4.083757 11 1 0 -0.454090 0.689282 4.985720 12 1 0 -0.982347 -0.000560 3.451583 13 1 0 0.270377 -0.811104 4.391884 14 6 0 0.559909 2.877929 2.676122 15 1 0 0.192073 3.441450 3.541884 16 1 0 1.337182 3.483879 2.195842 17 1 0 -0.264369 2.777964 1.963138 18 6 0 2.604311 1.524219 4.515308 19 6 0 3.655898 2.416573 4.228251 20 6 0 4.672878 2.672222 5.148380 21 6 0 4.664635 2.036020 6.391536 22 6 0 3.634925 1.148169 6.703252 23 6 0 2.620469 0.899479 5.775346 24 1 0 1.828528 0.204957 6.044919 25 1 0 3.619863 0.648801 7.669046 26 1 0 5.455044 2.232414 7.111572 27 1 0 5.470094 3.367753 4.897451 28 1 0 3.684705 2.928444 3.267495 29 6 0 -0.871059 0.627960 0.366480 30 1 0 -1.343732 1.593071 0.135990 31 1 0 -1.527082 -0.146429 -0.054146 32 1 0 -0.868621 0.503768 1.449360 33 1 0 0.501036 0.570449 -1.331125 34 1 0 2.536181 0.314525 -0.351595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339711 0.000000 3 C 2.627187 1.519030 0.000000 4 H 3.323284 2.086637 1.102878 0.000000 5 C 3.558298 2.524221 1.549935 2.161827 0.000000 6 H 3.825306 2.720679 2.197855 2.524512 1.097596 7 H 4.550920 3.481062 2.202423 2.499705 1.096722 8 H 3.530645 2.851136 2.196177 3.083301 1.095677 9 Si 3.608172 3.032845 1.926238 2.344281 2.876230 10 C 4.381245 4.155999 3.216586 3.975173 3.482281 11 H 5.314636 5.125074 4.139494 4.753699 4.468817 12 H 4.013765 4.119139 3.554631 4.468973 3.869236 13 H 4.828965 4.452726 3.390765 4.167041 3.148709 14 C 3.742532 3.604361 3.163723 3.341749 4.512675 15 H 4.780837 4.678477 4.102564 4.240443 5.330620 16 H 3.917036 3.636195 3.321386 3.171206 4.798014 17 H 3.236648 3.497471 3.470296 3.860634 4.815853 18 C 5.294537 4.421983 3.026632 2.817710 3.577224 19 C 5.786421 4.807021 3.570454 2.921845 4.304622 20 C 7.144000 6.102182 4.830879 4.107282 5.338138 21 C 7.974662 6.939914 5.528219 4.977427 5.736482 22 C 7.643846 6.694244 5.204534 4.923722 5.221833 23 C 6.389482 5.535353 4.059035 3.984463 4.159825 24 H 6.432905 5.705796 4.267033 4.458977 4.160918 25 H 8.503812 7.579576 6.070846 5.878981 5.902660 26 H 9.027910 7.962538 6.560103 5.957937 6.699705 27 H 7.690575 6.629599 5.493446 4.628551 6.086393 28 H 5.309569 4.362439 3.393491 2.590925 4.417614 29 C 1.501275 2.577815 3.354466 4.221974 4.209772 30 H 2.158545 3.279469 4.077454 4.794209 5.139163 31 H 2.145050 3.287444 4.134169 5.080739 4.695126 32 H 2.173997 2.794328 3.042550 3.988544 3.811973 33 H 1.091280 2.065268 3.540361 4.085330 4.385931 34 H 2.052126 1.093328 2.177417 2.305453 2.933776 6 7 8 9 10 6 H 0.000000 7 H 1.770386 0.000000 8 H 1.766573 1.775437 0.000000 9 Si 3.854164 2.974987 3.181470 0.000000 10 C 4.568858 3.487497 3.199746 1.898736 0.000000 11 H 5.565597 4.314849 4.249194 2.495921 1.096888 12 H 4.883892 4.130943 3.362071 2.537103 1.094527 13 H 4.207355 2.977752 2.736670 2.517841 1.096211 14 C 5.348621 4.783316 4.802093 1.894708 3.122391 15 H 6.239538 5.444074 5.577367 2.496629 3.327931 16 H 5.481564 5.081693 5.280930 2.509140 4.076509 17 H 5.607584 5.280562 4.929033 2.522399 3.363953 18 C 4.434943 3.095291 4.179881 1.902835 3.059350 19 C 4.934324 3.872269 5.120446 2.883016 4.382924 20 C 5.872049 4.712944 6.189631 4.199102 5.497341 21 C 6.334881 4.909017 6.471670 4.735800 5.617581 22 C 5.962817 4.325448 5.768263 4.220304 4.669792 23 C 5.041417 3.392417 4.603938 2.912450 3.289792 24 H 5.126023 3.413222 4.348075 3.044798 2.754627 25 H 6.640655 4.932479 6.338117 5.068130 5.192392 26 H 7.228050 5.825039 7.450582 5.822862 6.658494 27 H 6.496076 5.530472 7.012114 5.036918 6.478146 28 H 4.935947 4.232325 5.283902 2.993338 4.757459 29 C 4.748095 5.087281 3.890611 3.602045 3.822636 30 H 5.694193 5.965654 4.915605 4.049457 4.374809 31 H 5.143625 5.617816 4.163126 4.499391 4.386801 32 H 4.561627 4.531353 3.429255 2.845833 2.762743 33 H 4.433509 5.426078 4.373538 4.660599 5.463343 34 H 2.723211 3.862836 3.441001 3.906729 5.164457 11 12 13 14 15 11 H 0.000000 12 H 1.763098 0.000000 13 H 1.768800 1.763652 0.000000 14 C 3.339553 3.356426 4.078803 0.000000 15 H 3.174368 3.637974 4.337378 1.096541 0.000000 16 H 4.336109 4.370174 4.940400 1.096356 1.767740 17 H 3.678939 3.232826 4.366484 1.094429 1.772285 18 C 3.205031 4.039874 3.303970 3.065080 3.231442 19 C 4.522090 5.287634 4.680430 3.493867 3.676895 20 C 5.499483 6.481085 5.664615 4.803217 4.821841 21 C 5.476437 6.684264 5.604839 5.600168 5.486306 22 C 4.458759 5.762997 4.527841 5.354023 5.206401 23 C 3.181290 4.380665 3.219160 4.214897 4.164981 24 H 2.562580 3.829967 2.488520 4.483633 4.406592 25 H 4.878419 6.276066 4.908173 6.265910 6.048314 26 H 6.466712 7.734448 6.598520 6.637186 6.473275 27 H 6.502150 7.420921 6.689955 5.411483 5.449816 28 H 5.009568 5.513106 5.187110 3.180664 3.540755 29 C 4.638426 3.150442 4.424665 3.527673 4.373690 30 H 5.012801 3.696406 5.147625 3.424468 4.168371 31 H 5.220151 3.550796 4.841471 4.577842 5.362817 32 H 3.565402 2.067892 3.418283 3.030228 3.759481 33 H 6.389751 5.039918 5.891921 4.624496 5.664303 34 H 6.129364 5.190712 5.376012 4.432128 5.516492 16 17 18 19 20 16 H 0.000000 17 H 1.765625 0.000000 18 C 3.290259 4.039156 0.000000 19 C 3.262864 4.542009 1.408734 0.000000 20 C 4.528040 5.876509 2.449012 1.395078 0.000000 21 C 5.547260 6.667554 2.833215 2.417058 1.396516 22 C 5.572424 6.350544 2.447585 2.781172 2.411993 23 C 4.597695 5.136529 1.406505 2.401497 2.783538 24 H 5.080172 5.259422 2.163794 3.395705 3.870595 25 H 6.572996 7.223434 3.426918 3.868512 3.399534 26 H 6.533556 7.714641 3.920306 3.403583 2.158549 27 H 4.938942 6.468549 3.428901 2.154966 1.087328 28 H 2.639662 4.161632 2.167057 1.088988 2.140062 29 C 4.047118 2.745889 5.485823 6.213353 7.601369 30 H 3.873686 2.430528 5.896627 6.513145 7.904949 31 H 5.142528 3.770406 6.382742 7.195220 8.570332 32 H 3.782044 2.408538 4.743692 5.643787 7.006651 33 H 4.650453 4.038705 6.286035 6.653420 7.987848 34 H 4.239320 4.389716 5.015451 5.162108 6.354049 21 22 23 24 25 21 C 0.000000 22 C 1.394901 0.000000 23 C 2.418683 1.397131 0.000000 24 H 3.393588 2.141523 1.087291 0.000000 25 H 2.155912 1.087362 2.155860 2.458388 0.000000 26 H 1.087091 2.157578 3.405441 4.289516 2.487267 27 H 2.157445 3.399311 3.870845 4.957920 4.300907 28 H 3.393570 3.869920 3.396854 4.310089 4.957281 29 C 8.302279 7.792893 6.443626 6.301695 8.572997 30 H 8.684960 8.253114 6.928080 6.848762 9.070604 31 H 9.200395 8.601437 7.230428 6.970092 9.315103 32 H 7.575607 6.949860 5.571758 5.336952 7.671507 33 H 8.895109 8.643277 7.423085 7.503456 9.525561 34 H 7.277615 7.188398 6.155378 6.436472 8.100420 26 27 28 29 30 26 H 0.000000 27 H 2.488283 0.000000 28 H 4.288996 2.457105 0.000000 29 C 9.385633 8.261137 5.870528 0.000000 30 H 9.761703 8.499955 6.072457 1.099084 0.000000 31 H 10.283797 9.264355 6.902961 1.098623 1.759441 32 H 8.662424 7.763443 5.469684 1.089981 1.771229 33 H 9.928920 8.444621 6.069860 2.183533 2.569310 34 H 8.239958 6.744074 4.609717 3.496163 4.114140 31 32 33 34 31 H 0.000000 32 H 1.765463 0.000000 33 H 2.501570 3.100243 0.000000 34 H 4.100130 3.856414 2.273058 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1715390 0.3347014 0.3278534 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5876682232 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002006 -0.012890 -0.001587 Rot= 1.000000 0.000236 0.000042 -0.000450 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) = -796.929682527 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 -0.000217280 -0.002515077 -0.000083477 2 6 0.001083684 0.004780635 0.000113897 3 6 -0.004570275 0.002810947 0.001611075 4 1 0.002974951 -0.004648968 -0.001227945 5 6 0.001688515 0.001576039 -0.000778608 6 1 0.000078753 -0.000154712 0.000014929 7 1 0.000005086 -0.000027980 -0.000068660 8 1 -0.000112570 0.000423300 -0.000064908 9 14 -0.000893909 -0.000668124 0.000480404 10 6 -0.000063701 0.000174585 0.000224813 11 1 -0.000078003 -0.000068120 0.000041556 12 1 -0.000003156 -0.000076947 -0.000091125 13 1 0.000010090 0.000012228 -0.000028215 14 6 -0.000045150 0.000303381 -0.000006988 15 1 0.000093136 0.000030959 0.000050871 16 1 0.000016182 0.000066633 0.000029369 17 1 0.000443530 0.000275740 0.000436358 18 6 -0.000039569 0.000010170 -0.000024131 19 6 0.000009227 -0.000034337 0.000062159 20 6 0.000020713 0.000010333 -0.000005423 21 6 0.000004246 0.000011387 -0.000008517 22 6 -0.000016457 0.000004866 -0.000018854 23 6 0.000003102 -0.000010364 0.000009423 24 1 0.000004934 0.000003389 0.000014207 25 1 -0.000000593 0.000002246 -0.000001586 26 1 -0.000004467 0.000002937 -0.000004058 27 1 -0.000002869 0.000001073 0.000001353 28 1 0.000034810 0.000053522 0.000002289 29 6 -0.000265094 -0.000861869 -0.000185418 30 1 0.000097144 -0.000141470 -0.000092621 31 1 -0.000021319 0.000015010 -0.000035385 32 1 -0.000195921 -0.000144584 -0.000239796 33 1 0.000002490 0.000058402 0.000001791 34 1 -0.000040262 -0.001275230 -0.000128778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780635 RMS 0.001013535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004114844 RMS 0.000662257 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 --- 0.00059 0.00076 0.00157 0.00211 0.00263 Eigenvalues --- 0.00538 0.01135 0.01288 0.02003 0.02042 Eigenvalues --- 0.02089 0.02139 0.02168 0.02270 0.02368 Eigenvalues --- 0.02382 0.02462 0.02539 0.02813 0.02894 Eigenvalues --- 0.03083 0.03455 0.03716 0.04376 0.04564 Eigenvalues --- 0.04901 0.05155 0.05336 0.05413 0.05450 Eigenvalues --- 0.06803 0.07037 0.07919 0.09383 0.11707 Eigenvalues --- 0.12658 0.12738 0.12958 0.13436 0.13665 Eigenvalues --- 0.14077 0.14365 0.14581 0.15016 0.15226 Eigenvalues --- 0.15607 0.15762 0.15907 0.15992 0.16066 Eigenvalues --- 0.16106 0.16360 0.16425 0.16550 0.17016 Eigenvalues --- 0.17331 0.18643 0.18947 0.19772 0.20011 Eigenvalues --- 0.20178 0.21950 0.21994 0.23180 0.28069 Eigenvalues --- 0.29567 0.32567 0.33564 0.33714 0.33817 Eigenvalues --- 0.33926 0.33944 0.34043 0.34075 0.34129 Eigenvalues --- 0.34312 0.34391 0.34434 0.34562 0.34652 Eigenvalues --- 0.34772 0.34966 0.35107 0.35129 0.35138 Eigenvalues --- 0.35159 0.35226 0.36396 0.41486 0.41640 Eigenvalues --- 0.45468 0.45717 0.46595 0.46702 0.60614 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.41462845D-04 EMin= 5.92006449D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05342875 RMS(Int)= 0.00110928 Iteration 2 RMS(Cart)= 0.00215837 RMS(Int)= 0.00009919 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00009918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009918 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000432 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000457 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53169 0.00039 0.00000 -0.00036 -0.00036 2.53133 R2 2.83700 0.00006 0.00000 -0.00030 -0.00030 2.83670 R3 2.06222 0.00000 0.00000 0.00017 0.00017 2.06239 R4 2.87055 0.00049 0.00000 -0.00118 -0.00118 2.86937 R5 2.06609 0.00012 0.00000 0.00080 0.00080 2.06689 R6 2.08414 0.00007 0.00000 0.00150 0.00150 2.08563 R7 2.92895 -0.00159 0.00000 0.00084 0.00084 2.92979 R8 3.64006 0.00115 0.00000 -0.00366 -0.00366 3.63641 R9 2.07416 0.00010 0.00000 0.00032 0.00032 2.07447 R10 2.07250 -0.00006 0.00000 -0.00046 -0.00046 2.07204 R11 2.07053 -0.00015 0.00000 0.00003 0.00003 2.07056 R12 3.58809 0.00014 0.00000 -0.00054 -0.00054 3.58755 R13 3.58048 0.00027 0.00000 0.00082 0.00082 3.58130 R14 3.59584 0.00004 0.00000 0.00054 0.00054 3.59638 R15 2.07282 0.00003 0.00000 -0.00005 -0.00005 2.07277 R16 2.06836 0.00007 0.00000 0.00013 0.00013 2.06848 R17 2.07154 -0.00001 0.00000 -0.00004 -0.00004 2.07150 R18 2.07216 0.00003 0.00000 0.00015 0.00015 2.07232 R19 2.07181 0.00003 0.00000 0.00011 0.00011 2.07192 R20 2.06817 -0.00064 0.00000 -0.00052 -0.00052 2.06765 R21 2.66212 0.00006 0.00000 -0.00004 -0.00004 2.66208 R22 2.65791 0.00002 0.00000 0.00008 0.00008 2.65799 R23 2.63631 0.00000 0.00000 0.00002 0.00002 2.63634 R24 2.05789 0.00002 0.00000 -0.00009 -0.00009 2.05780 R25 2.63903 -0.00002 0.00000 -0.00004 -0.00004 2.63899 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63598 -0.00001 0.00000 0.00000 0.00000 2.63598 R28 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05429 R29 2.64020 -0.00002 0.00000 -0.00005 -0.00005 2.64015 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05468 0.00000 0.00000 0.00007 0.00007 2.05476 R32 2.07697 -0.00014 0.00000 -0.00005 -0.00005 2.07692 R33 2.07610 0.00001 0.00000 -0.00003 -0.00003 2.07606 R34 2.05977 -0.00022 0.00000 -0.00067 -0.00067 2.05909 A1 2.27245 0.00138 0.00000 0.00844 0.00844 2.28089 A2 2.02375 -0.00068 0.00000 -0.00433 -0.00433 2.01942 A3 1.98646 -0.00072 0.00000 -0.00403 -0.00403 1.98243 A4 2.32939 0.00216 0.00000 0.01273 0.01249 2.34187 A5 2.00073 -0.00105 0.00000 -0.00335 -0.00359 1.99713 A6 1.95283 -0.00108 0.00000 -0.00855 -0.00879 1.94404 A7 1.82120 0.00005 0.00000 -0.00120 -0.00224 1.81896 A8 1.93151 -0.00182 0.00000 -0.01885 -0.01893 1.91258 A9 2.14534 0.00232 0.00000 0.02721 0.02708 2.17242 A10 1.88446 -0.00188 0.00000 -0.03280 -0.03289 1.85158 A11 1.70510 0.00122 0.00000 0.02816 0.02793 1.73303 A12 1.94094 -0.00008 0.00000 -0.00534 -0.00512 1.93582 A13 1.93865 0.00030 0.00000 -0.00055 -0.00055 1.93811 A14 1.94591 0.00012 0.00000 0.00061 0.00061 1.94652 A15 1.93833 -0.00066 0.00000 -0.00049 -0.00049 1.93783 A16 1.87745 -0.00012 0.00000 0.00000 0.00000 1.87744 A17 1.87287 0.00017 0.00000 -0.00014 -0.00015 1.87273 A18 1.88767 0.00021 0.00000 0.00059 0.00059 1.88826 A19 1.99801 -0.00019 0.00000 -0.00270 -0.00271 1.99530 A20 1.95100 0.00050 0.00000 0.00381 0.00381 1.95481 A21 1.82301 -0.00015 0.00000 -0.00150 -0.00149 1.82151 A22 1.93370 0.00011 0.00000 0.00460 0.00460 1.93830 A23 1.87054 0.00015 0.00000 0.00097 0.00098 1.87151 A24 1.87852 -0.00049 0.00000 -0.00611 -0.00611 1.87241 A25 1.91900 0.00019 0.00000 0.00275 0.00275 1.92175 A26 1.97475 -0.00006 0.00000 -0.00016 -0.00017 1.97458 A27 1.94784 -0.00007 0.00000 -0.00292 -0.00292 1.94492 A28 1.86983 -0.00002 0.00000 0.00144 0.00144 1.87126 A29 1.87652 -0.00004 0.00000 0.00022 0.00022 1.87674 A30 1.87152 0.00000 0.00000 -0.00122 -0.00123 1.87029 A31 1.92490 -0.00013 0.00000 -0.00238 -0.00238 1.92252 A32 1.94119 -0.00001 0.00000 -0.00123 -0.00123 1.93996 A33 1.96029 0.00035 0.00000 0.00510 0.00510 1.96539 A34 1.87513 -0.00004 0.00000 -0.00124 -0.00125 1.87388 A35 1.88457 -0.00008 0.00000 -0.00086 -0.00086 1.88371 A36 1.87450 -0.00011 0.00000 0.00042 0.00042 1.87492 A37 2.09998 0.00014 0.00000 0.00045 0.00045 2.10043 A38 2.13965 -0.00009 0.00000 -0.00031 -0.00031 2.13934 A39 2.04355 -0.00005 0.00000 -0.00014 -0.00014 2.04341 A40 2.12451 0.00002 0.00000 0.00007 0.00007 2.12457 A41 2.09124 0.00005 0.00000 0.00010 0.00010 2.09134 A42 2.06743 -0.00007 0.00000 -0.00017 -0.00017 2.06726 A43 2.09363 0.00000 0.00000 0.00004 0.00004 2.09367 A44 2.09380 0.00000 0.00000 -0.00009 -0.00009 2.09371 A45 2.09575 0.00000 0.00000 0.00005 0.00005 2.09580 A46 2.08662 0.00000 0.00000 -0.00007 -0.00007 2.08655 A47 2.09789 0.00000 0.00000 0.00004 0.00004 2.09792 A48 2.09868 0.00000 0.00000 0.00003 0.00003 2.09871 A49 2.09542 0.00002 0.00000 0.00002 0.00002 2.09544 A50 2.09557 -0.00001 0.00000 0.00009 0.00009 2.09567 A51 2.09220 -0.00001 0.00000 -0.00012 -0.00012 2.09208 A52 2.12265 0.00002 0.00000 0.00008 0.00008 2.12273 A53 2.09148 0.00001 0.00000 0.00014 0.00014 2.09161 A54 2.06906 -0.00002 0.00000 -0.00022 -0.00022 2.06884 A55 1.94215 -0.00016 0.00000 -0.00239 -0.00239 1.93976 A56 1.92381 -0.00008 0.00000 -0.00080 -0.00081 1.92300 A57 1.97409 0.00031 0.00000 0.00371 0.00371 1.97780 A58 1.85653 -0.00001 0.00000 -0.00011 -0.00011 1.85641 A59 1.88531 0.00005 0.00000 -0.00127 -0.00127 1.88405 A60 1.87695 -0.00014 0.00000 0.00073 0.00073 1.87768 D1 -0.05050 0.00000 0.00000 0.02381 0.02384 -0.02666 D2 3.11687 -0.00191 0.00000 -0.02137 -0.02141 3.09547 D3 3.12847 0.00048 0.00000 0.02100 0.02104 -3.13367 D4 0.01266 -0.00143 0.00000 -0.02417 -0.02421 -0.01155 D5 2.07606 0.00030 0.00000 -0.00423 -0.00424 2.07183 D6 -2.15175 0.00014 0.00000 -0.00637 -0.00637 -2.15812 D7 -0.04992 0.00012 0.00000 -0.00349 -0.00349 -0.05341 D8 -1.10227 -0.00017 0.00000 -0.00149 -0.00149 -1.10377 D9 0.95310 -0.00033 0.00000 -0.00363 -0.00363 0.94947 D10 3.05493 -0.00034 0.00000 -0.00075 -0.00075 3.05419 D11 -2.44346 -0.00411 0.00000 0.00000 0.00001 -2.44346 D12 1.81681 -0.00110 0.00000 0.04772 0.04762 1.86443 D13 -0.53611 -0.00134 0.00000 0.04896 0.04901 -0.48711 D14 0.67287 -0.00225 0.00000 0.04430 0.04430 0.71717 D15 -1.35004 0.00077 0.00000 0.09203 0.09192 -1.25812 D16 2.58022 0.00053 0.00000 0.09327 0.09330 2.67352 D17 0.89497 -0.00120 0.00000 -0.01839 -0.01828 0.87669 D18 2.98872 -0.00107 0.00000 -0.01835 -0.01824 2.97047 D19 -1.18795 -0.00117 0.00000 -0.01752 -0.01742 -1.20537 D20 -1.08820 0.00073 0.00000 0.01098 0.01085 -1.07735 D21 1.00555 0.00086 0.00000 0.01102 0.01089 1.01644 D22 3.11206 0.00075 0.00000 0.01184 0.01172 3.12378 D23 -2.93952 0.00028 0.00000 -0.00306 -0.00304 -2.94256 D24 -0.84577 0.00041 0.00000 -0.00302 -0.00300 -0.84877 D25 1.26074 0.00030 0.00000 -0.00220 -0.00217 1.25857 D26 1.60239 -0.00103 0.00000 -0.06531 -0.06548 1.53692 D27 -0.61439 -0.00145 0.00000 -0.07272 -0.07289 -0.68728 D28 -2.64059 -0.00104 0.00000 -0.06650 -0.06665 -2.70725 D29 -2.71441 0.00093 0.00000 -0.03413 -0.03393 -2.74833 D30 1.35199 0.00051 0.00000 -0.04155 -0.04133 1.31066 D31 -0.67421 0.00092 0.00000 -0.03532 -0.03510 -0.70931 D32 -0.74689 -0.00061 0.00000 -0.05895 -0.05901 -0.80590 D33 -2.96367 -0.00103 0.00000 -0.06637 -0.06642 -3.03009 D34 1.29331 -0.00062 0.00000 -0.06014 -0.06018 1.23313 D35 2.97848 -0.00027 0.00000 0.00346 0.00346 2.98194 D36 -1.21493 -0.00020 0.00000 0.00711 0.00711 -1.20782 D37 0.89774 -0.00030 0.00000 0.00325 0.00325 0.90099 D38 -1.07907 0.00036 0.00000 0.01045 0.01044 -1.06862 D39 1.01071 0.00042 0.00000 0.01410 0.01409 1.02481 D40 3.12338 0.00033 0.00000 0.01023 0.01023 3.13361 D41 0.96575 -0.00008 0.00000 0.00618 0.00618 0.97193 D42 3.05553 -0.00001 0.00000 0.00983 0.00983 3.06536 D43 -1.11499 -0.00011 0.00000 0.00596 0.00597 -1.10902 D44 -2.98624 0.00022 0.00000 0.00906 0.00907 -2.97717 D45 -0.90761 0.00009 0.00000 0.00518 0.00519 -0.90242 D46 1.19392 0.00018 0.00000 0.00839 0.00840 1.20232 D47 1.04583 -0.00001 0.00000 0.00583 0.00582 1.05165 D48 3.12445 -0.00015 0.00000 0.00195 0.00194 3.12639 D49 -1.05720 -0.00006 0.00000 0.00516 0.00515 -1.05205 D50 -0.99409 0.00003 0.00000 0.00573 0.00573 -0.98836 D51 1.08454 -0.00011 0.00000 0.00185 0.00185 1.08639 D52 -3.09711 -0.00002 0.00000 0.00505 0.00506 -3.09205 D53 1.16590 0.00018 0.00000 0.01185 0.01186 1.17776 D54 -1.97172 0.00018 0.00000 0.00939 0.00939 -1.96233 D55 -2.99084 -0.00005 0.00000 0.00842 0.00841 -2.98243 D56 0.15471 -0.00005 0.00000 0.00596 0.00595 0.16067 D57 -0.91014 -0.00009 0.00000 0.01110 0.01109 -0.89905 D58 2.23542 -0.00009 0.00000 0.00863 0.00863 2.24405 D59 -3.13621 0.00001 0.00000 -0.00232 -0.00232 -3.13853 D60 0.00877 0.00001 0.00000 -0.00202 -0.00202 0.00674 D61 0.00163 0.00000 0.00000 0.00000 0.00000 0.00164 D62 -3.13658 0.00001 0.00000 0.00031 0.00031 -3.13627 D63 3.13534 -0.00001 0.00000 0.00243 0.00243 3.13776 D64 -0.00741 0.00000 0.00000 0.00225 0.00225 -0.00516 D65 -0.00241 0.00000 0.00000 0.00004 0.00004 -0.00237 D66 3.13803 0.00000 0.00000 -0.00014 -0.00014 3.13789 D67 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D68 -3.13988 0.00000 0.00000 0.00003 0.00003 -3.13985 D69 3.13824 -0.00001 0.00000 -0.00030 -0.00030 3.13794 D70 -0.00163 -0.00001 0.00000 -0.00027 -0.00027 -0.00190 D71 -0.00090 0.00000 0.00000 -0.00003 -0.00003 -0.00094 D72 -3.14144 0.00000 0.00000 0.00031 0.00031 -3.14113 D73 3.13897 0.00000 0.00000 -0.00007 -0.00007 3.13890 D74 -0.00158 0.00000 0.00000 0.00028 0.00028 -0.00130 D75 0.00014 0.00000 0.00000 0.00008 0.00008 0.00021 D76 -3.14077 0.00000 0.00000 0.00025 0.00025 -3.14052 D77 3.14068 0.00000 0.00000 -0.00027 -0.00027 3.14041 D78 -0.00023 0.00000 0.00000 -0.00010 -0.00010 -0.00032 D79 0.00158 0.00000 0.00000 -0.00008 -0.00008 0.00150 D80 -3.13888 0.00000 0.00000 0.00010 0.00010 -3.13878 D81 -3.14070 0.00000 0.00000 -0.00025 -0.00025 -3.14095 D82 0.00203 0.00000 0.00000 -0.00007 -0.00007 0.00196 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.280280 0.001800 NO RMS Displacement 0.053893 0.001200 NO Predicted change in Energy=-3.408050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470022 0.463143 -0.252908 2 6 0 1.664817 0.336675 0.339370 3 6 0 2.133908 0.323114 1.783434 4 1 0 3.073241 0.902359 1.768785 5 6 0 2.525988 -1.121028 2.188900 6 1 0 3.208227 -1.565698 1.452758 7 1 0 3.029770 -1.142835 3.162548 8 1 0 1.642712 -1.766840 2.246280 9 14 0 1.236525 1.222675 3.228576 10 6 0 -0.115281 0.190951 4.072540 11 1 0 -0.466241 0.698646 4.979280 12 1 0 -0.989689 0.024220 3.435560 13 1 0 0.260469 -0.794776 4.370511 14 6 0 0.571859 2.918623 2.705568 15 1 0 0.218054 3.472801 3.583229 16 1 0 1.355408 3.521682 2.231760 17 1 0 -0.258353 2.844691 1.996727 18 6 0 2.603182 1.524251 4.518215 19 6 0 3.653317 2.422766 4.245523 20 6 0 4.671735 2.662828 5.168275 21 6 0 4.666503 2.004265 6.399720 22 6 0 3.638266 1.109843 6.697178 23 6 0 2.622410 0.876857 5.766772 24 1 0 1.831700 0.176746 6.025440 25 1 0 3.625275 0.593177 7.653861 26 1 0 5.457871 2.188670 7.121854 27 1 0 5.467695 3.363686 4.928440 28 1 0 3.679811 2.952247 3.294344 29 6 0 -0.902573 0.615651 0.335375 30 1 0 -1.359988 1.568041 0.032638 31 1 0 -1.564788 -0.177941 -0.036935 32 1 0 -0.912901 0.569239 1.423961 33 1 0 0.475602 0.422131 -1.343494 34 1 0 2.500034 0.195784 -0.352624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.633403 1.518404 0.000000 4 H 3.325192 2.084919 1.103670 0.000000 5 C 3.563568 2.507444 1.550378 2.137773 0.000000 6 H 3.810939 2.690868 2.197980 2.491867 1.097764 7 H 4.560352 3.467331 2.203073 2.475335 1.096477 8 H 3.548798 2.839290 2.196225 3.065784 1.095692 9 Si 3.644879 3.052203 1.924303 2.367935 2.869945 10 C 4.373348 4.138423 3.211903 3.997506 3.499384 11 H 5.320512 5.118711 4.137056 4.782961 4.477820 12 H 3.991016 4.090284 3.546225 4.478467 3.902018 13 H 4.796068 4.416160 3.384142 4.190576 3.162031 14 C 3.846080 3.668775 3.166544 3.346610 4.517117 15 H 4.882364 4.738252 4.102474 4.248703 5.326723 16 H 4.038829 3.717680 3.322334 3.166410 4.788199 17 H 3.356063 3.568691 3.482349 3.863176 4.849372 18 C 5.332911 4.444504 3.023570 2.857809 3.525503 19 C 5.848877 4.854270 3.574776 2.963504 4.249593 20 C 7.202932 6.145801 4.834458 4.148610 5.272426 21 C 8.015171 6.965546 5.527242 5.019785 5.663944 22 C 7.665486 6.701792 5.198742 4.965014 5.151555 23 C 6.406284 5.537641 4.051203 4.023406 4.099025 24 H 6.430695 5.690766 4.255275 4.493000 4.109172 25 H 8.514077 7.577002 6.062922 5.918990 5.832043 26 H 9.068803 7.988694 6.559555 5.999700 6.624505 27 H 7.761201 6.684627 5.500026 4.666365 6.022573 28 H 5.392714 4.430946 3.403675 2.626270 4.375486 29 C 1.501117 2.582505 3.376784 4.236031 4.266923 30 H 2.156681 3.280212 4.101516 4.807375 5.194358 31 H 2.144315 3.291927 4.152728 5.093033 4.751652 32 H 2.176148 2.806252 3.077798 4.014872 3.907440 33 H 1.091371 2.062417 3.540828 4.082233 4.366145 34 H 2.049969 1.093752 2.170946 2.308287 2.862518 6 7 8 9 10 6 H 0.000000 7 H 1.770323 0.000000 8 H 1.766627 1.775629 0.000000 9 Si 3.849177 2.969129 3.172869 0.000000 10 C 4.582006 3.535310 3.202923 1.898449 0.000000 11 H 5.573628 4.348984 4.242122 2.497796 1.096861 12 H 4.907326 4.194354 3.398797 2.536763 1.094593 13 H 4.218634 3.041273 2.714380 2.515315 1.096190 14 C 5.350618 4.769235 4.828171 1.895140 3.127454 15 H 6.234302 5.420961 5.592041 2.495221 3.334828 16 H 5.470029 5.042577 5.296340 2.508627 4.079849 17 H 5.636010 5.298231 4.994251 2.526469 3.372211 18 C 4.394416 3.022111 4.112842 1.903121 3.060450 19 C 4.889324 3.778248 5.058883 2.883623 4.383292 20 C 5.816129 4.604570 6.110237 4.199660 5.497848 21 C 6.272451 4.802335 6.373037 4.736221 5.618658 22 C 5.903169 4.235379 5.662865 4.220461 4.671423 23 C 4.991991 3.320704 4.510300 2.912508 3.291783 24 H 5.083341 3.372360 4.253856 3.044774 2.757672 25 H 6.579388 4.851830 6.224320 5.068090 5.194170 26 H 7.162041 5.715829 7.346612 5.823274 6.659520 27 H 6.440838 5.419464 6.938787 5.037486 6.478304 28 H 4.901597 4.148448 5.245759 2.994226 4.757421 29 C 4.785969 5.152524 3.975713 3.648949 3.842734 30 H 5.718885 6.034497 5.003783 4.132212 4.445951 31 H 5.189097 5.681344 4.245672 4.524671 4.373207 32 H 4.641388 4.636651 3.558741 2.881605 2.791823 33 H 4.386083 5.410851 4.363509 4.703584 5.453074 34 H 2.619878 3.798546 3.367669 3.933949 5.140231 11 12 13 14 15 11 H 0.000000 12 H 1.764064 0.000000 13 H 1.768903 1.762891 0.000000 14 C 3.343010 3.368811 4.081462 0.000000 15 H 3.180119 3.656933 4.339796 1.096622 0.000000 16 H 4.340140 4.379596 4.940138 1.096414 1.767041 17 H 3.680265 3.249638 4.376043 1.094154 1.771574 18 C 3.211785 4.041158 3.299698 3.058797 3.218678 19 C 4.525677 5.288343 4.677565 3.480334 3.652704 20 C 5.503865 6.481997 5.661336 4.789503 4.796218 21 C 5.483370 6.685756 5.600487 5.590074 5.466070 22 C 4.468471 5.764954 4.522219 5.348597 5.194045 23 C 3.192439 4.382784 3.212891 4.212427 4.157850 24 H 2.578248 3.832882 2.480204 4.486272 4.408200 25 H 4.889275 6.278190 4.901910 6.262320 6.039159 26 H 6.473476 7.735931 6.594226 6.626426 6.451864 27 H 6.505123 7.421491 6.687249 5.395225 5.420353 28 H 5.010736 5.513394 5.185577 3.163408 3.512576 29 C 4.665098 3.157298 4.429932 3.618763 4.468520 30 H 5.101362 3.755047 5.198646 3.563798 4.327242 31 H 5.209379 3.525596 4.810159 4.655674 5.441694 32 H 3.585603 2.085539 3.452462 3.060496 3.791065 33 H 6.398516 5.014456 5.846109 4.757798 5.800476 34 H 6.122162 5.153440 5.320231 4.525953 5.606890 16 17 18 19 20 16 H 0.000000 17 H 1.765724 0.000000 18 C 3.282462 4.036069 0.000000 19 C 3.247037 4.531696 1.408713 0.000000 20 C 4.512070 5.864943 2.449050 1.395090 0.000000 21 C 5.535143 6.659344 2.833331 2.417076 1.396492 22 C 5.564923 6.347249 2.447654 2.781116 2.411922 23 C 4.593115 5.136575 1.406549 2.401416 2.783455 24 H 5.080105 5.264673 2.163950 3.395732 3.870547 25 H 6.567162 7.221845 3.426929 3.868455 3.399510 26 H 6.520747 7.705355 3.920412 3.403600 2.158543 27 H 4.920157 6.453830 3.428883 2.154919 1.087325 28 H 2.618432 4.147832 2.167063 1.088942 2.139929 29 C 4.140021 2.853723 5.532814 6.269853 7.656420 30 H 4.003277 2.588645 5.985736 6.603952 7.997187 31 H 5.230845 3.870254 6.404594 7.234068 8.605719 32 H 3.809815 2.436017 4.780094 5.678655 7.042100 33 H 4.812870 4.191010 6.332527 6.733314 8.064204 34 H 4.364723 4.488302 5.049806 5.237601 6.425178 21 22 23 24 25 21 C 0.000000 22 C 1.394899 0.000000 23 C 2.418674 1.397105 0.000000 24 H 3.393525 2.141397 1.087330 0.000000 25 H 2.155966 1.087361 2.155764 2.458064 0.000000 26 H 1.087081 2.157586 3.405428 4.289414 2.487375 27 H 2.157453 3.399273 3.870758 4.957868 4.300947 28 H 3.393464 3.869814 3.396798 4.310198 4.957174 29 C 8.349799 7.831729 6.480263 6.328170 8.605937 30 H 8.777734 8.343175 7.015520 6.930819 9.158943 31 H 9.220713 8.606883 7.233826 6.958040 9.310194 32 H 7.612308 6.986572 5.608303 5.372197 7.707611 33 H 8.945623 8.667629 7.441199 7.496693 9.534259 34 H 7.318357 7.199360 6.158396 6.413013 8.094929 26 27 28 29 30 26 H 0.000000 27 H 2.488338 0.000000 28 H 4.288867 2.456844 0.000000 29 C 9.433236 8.320352 5.934089 0.000000 30 H 9.855220 8.591302 6.160707 1.099056 0.000000 31 H 10.303730 9.308807 6.957105 1.098605 1.759329 32 H 8.699154 7.797584 5.501823 1.089624 1.770104 33 H 9.980269 8.538787 6.178833 2.180692 2.564418 34 H 8.281800 6.836099 4.721264 3.496765 4.114764 31 32 33 34 31 H 0.000000 32 H 1.765631 0.000000 33 H 2.496072 3.099740 0.000000 34 H 4.094156 3.865727 2.265255 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1754388 0.3329826 0.3257051 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.3785092667 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.008612 0.007565 0.000759 Rot= 1.000000 -0.000471 -0.000180 0.000273 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) = -796.929958789 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 -0.000219086 -0.001972218 -0.000092674 2 6 0.000497988 0.002845185 -0.000286421 3 6 -0.000916958 0.000555533 0.000390919 4 1 0.000988113 -0.001511467 -0.000314345 5 6 0.000053356 0.000052411 0.000063204 6 1 -0.000025791 0.000005753 0.000029113 7 1 -0.000063554 -0.000058398 -0.000022633 8 1 -0.000062682 0.000019491 -0.000044850 9 14 -0.000165536 -0.000097229 0.000039838 10 6 -0.000080107 0.000060858 -0.000107196 11 1 0.000003420 -0.000009744 -0.000032656 12 1 0.000015258 0.000052282 -0.000123845 13 1 0.000017650 -0.000022858 0.000049518 14 6 -0.000027604 0.000001827 0.000083508 15 1 0.000006908 -0.000006319 -0.000019688 16 1 0.000005542 -0.000018904 -0.000031297 17 1 -0.000013879 -0.000072237 -0.000134810 18 6 0.000024071 0.000051347 0.000009343 19 6 -0.000021927 -0.000007904 -0.000028802 20 6 0.000027724 -0.000037219 0.000017798 21 6 -0.000001517 0.000038784 -0.000008917 22 6 -0.000015273 -0.000012356 0.000003965 23 6 -0.000005146 -0.000010504 0.000000474 24 1 -0.000004316 0.000020754 -0.000021903 25 1 0.000007635 0.000006632 0.000000540 26 1 0.000004299 -0.000000054 0.000000084 27 1 0.000004552 -0.000002206 0.000002218 28 1 -0.000014376 0.000001199 0.000003216 29 6 -0.000104734 0.000135974 0.000078720 30 1 0.000001332 0.000006223 0.000015356 31 1 0.000022075 0.000013409 0.000058099 32 1 0.000056975 -0.000087304 0.000386512 33 1 -0.000006484 0.000025809 -0.000005530 34 1 0.000012069 0.000033448 0.000043140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845185 RMS 0.000412897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001613088 RMS 0.000276588 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= -2.76D-04 DEPred=-3.41D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.2436D+00 7.4688D-01 Trust test= 8.11D-01 RLast= 2.49D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00076 0.00158 0.00210 0.00263 Eigenvalues --- 0.00618 0.01138 0.01289 0.01991 0.02018 Eigenvalues --- 0.02090 0.02139 0.02167 0.02270 0.02368 Eigenvalues --- 0.02382 0.02458 0.02539 0.02802 0.02880 Eigenvalues --- 0.03030 0.03521 0.03716 0.04378 0.04556 Eigenvalues --- 0.04905 0.05155 0.05349 0.05411 0.05463 Eigenvalues --- 0.06814 0.07031 0.07917 0.09409 0.11712 Eigenvalues --- 0.12633 0.12715 0.12955 0.13439 0.13677 Eigenvalues --- 0.14091 0.14373 0.14580 0.15033 0.15220 Eigenvalues --- 0.15602 0.15756 0.15908 0.15991 0.16067 Eigenvalues --- 0.16107 0.16363 0.16433 0.16537 0.17025 Eigenvalues --- 0.17303 0.18642 0.18900 0.19781 0.19999 Eigenvalues --- 0.20180 0.21950 0.21994 0.23184 0.27946 Eigenvalues --- 0.29933 0.32564 0.33623 0.33707 0.33816 Eigenvalues --- 0.33925 0.33975 0.34044 0.34076 0.34138 Eigenvalues --- 0.34316 0.34388 0.34436 0.34565 0.34655 Eigenvalues --- 0.34792 0.34967 0.35107 0.35129 0.35138 Eigenvalues --- 0.35159 0.35226 0.36399 0.41494 0.41640 Eigenvalues --- 0.45485 0.45723 0.46616 0.49524 0.61145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.84739793D-05 EMin= 5.91923380D-04 Quartic linear search produced a step of -0.12596. Iteration 1 RMS(Cart)= 0.01173227 RMS(Int)= 0.00007778 Iteration 2 RMS(Cart)= 0.00009799 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001150 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 -0.00016 0.00004 0.00006 0.00010 2.53143 R2 2.83670 0.00023 0.00004 0.00060 0.00064 2.83734 R3 2.06239 0.00001 -0.00002 -0.00006 -0.00008 2.06231 R4 2.86937 -0.00026 0.00015 0.00040 0.00055 2.86991 R5 2.06689 -0.00002 -0.00010 -0.00005 -0.00015 2.06674 R6 2.08563 0.00005 -0.00019 0.00017 -0.00002 2.08561 R7 2.92979 -0.00004 -0.00011 -0.00076 -0.00086 2.92893 R8 3.63641 -0.00013 0.00046 0.00091 0.00137 3.63777 R9 2.07447 -0.00004 -0.00004 0.00003 -0.00001 2.07446 R10 2.07204 -0.00005 0.00006 -0.00010 -0.00004 2.07200 R11 2.07056 0.00003 0.00000 0.00002 0.00002 2.07058 R12 3.58755 -0.00011 0.00007 -0.00026 -0.00019 3.58736 R13 3.58130 -0.00005 -0.00010 0.00013 0.00003 3.58132 R14 3.59638 -0.00001 -0.00007 -0.00013 -0.00019 3.59618 R15 2.07277 -0.00004 0.00001 -0.00003 -0.00003 2.07274 R16 2.06848 0.00005 -0.00002 -0.00014 -0.00016 2.06832 R17 2.07150 0.00004 0.00000 0.00017 0.00017 2.07167 R18 2.07232 -0.00002 -0.00002 -0.00007 -0.00009 2.07222 R19 2.07192 0.00000 -0.00001 0.00004 0.00002 2.07195 R20 2.06765 0.00010 0.00007 -0.00009 -0.00003 2.06762 R21 2.66208 -0.00003 0.00000 -0.00006 -0.00005 2.66203 R22 2.65799 -0.00002 -0.00001 -0.00002 -0.00003 2.65796 R23 2.63634 0.00002 0.00000 0.00007 0.00007 2.63640 R24 2.05780 0.00000 0.00001 0.00001 0.00002 2.05782 R25 2.63899 -0.00002 0.00001 -0.00005 -0.00004 2.63895 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63598 0.00002 0.00000 0.00005 0.00005 2.63603 R28 2.05429 0.00000 0.00000 0.00000 0.00001 2.05429 R29 2.64015 0.00000 0.00001 -0.00002 -0.00001 2.64013 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05476 -0.00001 -0.00001 -0.00004 -0.00005 2.05470 R32 2.07692 0.00000 0.00001 -0.00004 -0.00003 2.07688 R33 2.07606 -0.00004 0.00000 -0.00018 -0.00017 2.07589 R34 2.05909 0.00039 0.00008 0.00024 0.00033 2.05942 A1 2.28089 -0.00105 -0.00106 -0.00175 -0.00282 2.27807 A2 2.01942 0.00053 0.00055 0.00086 0.00140 2.02082 A3 1.98243 0.00052 0.00051 0.00080 0.00131 1.98374 A4 2.34187 -0.00161 -0.00157 -0.00158 -0.00313 2.33875 A5 1.99713 0.00084 0.00045 0.00109 0.00157 1.99870 A6 1.94404 0.00077 0.00111 0.00050 0.00163 1.94568 A7 1.81896 0.00026 0.00028 0.00041 0.00081 1.81977 A8 1.91258 0.00029 0.00238 -0.00008 0.00232 1.91490 A9 2.17242 -0.00102 -0.00341 -0.00235 -0.00575 2.16667 A10 1.85158 -0.00069 0.00414 -0.00183 0.00232 1.85389 A11 1.73303 0.00070 -0.00352 0.00294 -0.00055 1.73248 A12 1.93582 0.00046 0.00064 0.00109 0.00170 1.93752 A13 1.93811 0.00001 0.00007 0.00053 0.00059 1.93870 A14 1.94652 0.00010 -0.00008 0.00087 0.00079 1.94732 A15 1.93783 -0.00012 0.00006 -0.00107 -0.00100 1.93683 A16 1.87744 -0.00002 0.00000 0.00000 0.00000 1.87745 A17 1.87273 0.00002 0.00002 -0.00024 -0.00023 1.87250 A18 1.88826 0.00000 -0.00007 -0.00011 -0.00019 1.88807 A19 1.99530 -0.00006 0.00034 0.00148 0.00183 1.99713 A20 1.95481 -0.00014 -0.00048 -0.00181 -0.00229 1.95252 A21 1.82151 0.00015 0.00019 0.00067 0.00086 1.82237 A22 1.93830 0.00000 -0.00058 -0.00003 -0.00061 1.93769 A23 1.87151 0.00007 -0.00012 0.00031 0.00018 1.87170 A24 1.87241 0.00000 0.00077 -0.00060 0.00017 1.87258 A25 1.92175 0.00003 -0.00035 -0.00031 -0.00065 1.92109 A26 1.97458 -0.00018 0.00002 -0.00024 -0.00022 1.97436 A27 1.94492 0.00004 0.00037 0.00061 0.00098 1.94589 A28 1.87126 0.00006 -0.00018 -0.00025 -0.00043 1.87083 A29 1.87674 -0.00002 -0.00003 -0.00027 -0.00029 1.87644 A30 1.87029 0.00007 0.00015 0.00044 0.00060 1.87089 A31 1.92252 0.00004 0.00030 0.00061 0.00091 1.92344 A32 1.93996 -0.00001 0.00015 -0.00070 -0.00055 1.93941 A33 1.96539 -0.00011 -0.00064 -0.00038 -0.00102 1.96437 A34 1.87388 0.00001 0.00016 0.00013 0.00029 1.87418 A35 1.88371 0.00006 0.00011 0.00058 0.00069 1.88440 A36 1.87492 0.00001 -0.00005 -0.00021 -0.00026 1.87466 A37 2.10043 0.00000 -0.00006 -0.00029 -0.00034 2.10009 A38 2.13934 -0.00002 0.00004 0.00025 0.00029 2.13963 A39 2.04341 0.00002 0.00002 0.00004 0.00005 2.04346 A40 2.12457 -0.00001 -0.00001 -0.00002 -0.00003 2.12455 A41 2.09134 -0.00001 -0.00001 0.00004 0.00003 2.09137 A42 2.06726 0.00002 0.00002 -0.00002 0.00000 2.06726 A43 2.09367 0.00000 0.00000 0.00000 -0.00001 2.09366 A44 2.09371 0.00000 0.00001 -0.00006 -0.00005 2.09367 A45 2.09580 -0.00001 -0.00001 0.00006 0.00006 2.09586 A46 2.08655 0.00000 0.00001 0.00000 0.00001 2.08656 A47 2.09792 0.00000 0.00000 0.00004 0.00003 2.09796 A48 2.09871 0.00000 0.00000 -0.00004 -0.00004 2.09867 A49 2.09544 -0.00001 0.00000 0.00000 0.00000 2.09544 A50 2.09567 0.00000 -0.00001 -0.00004 -0.00005 2.09562 A51 2.09208 0.00001 0.00001 0.00004 0.00005 2.09213 A52 2.12273 0.00000 -0.00001 -0.00001 -0.00002 2.12270 A53 2.09161 -0.00002 -0.00002 -0.00013 -0.00014 2.09147 A54 2.06884 0.00003 0.00003 0.00014 0.00017 2.06901 A55 1.93976 0.00005 0.00030 0.00115 0.00145 1.94121 A56 1.92300 0.00003 0.00010 -0.00057 -0.00047 1.92253 A57 1.97780 -0.00012 -0.00047 -0.00096 -0.00143 1.97638 A58 1.85641 0.00001 0.00001 0.00020 0.00021 1.85662 A59 1.88405 0.00005 0.00016 0.00065 0.00081 1.88486 A60 1.87768 -0.00001 -0.00009 -0.00043 -0.00052 1.87715 D1 -0.02666 0.00034 -0.00300 -0.00659 -0.00960 -0.03626 D2 3.09547 -0.00033 0.00270 -0.00586 -0.00315 3.09231 D3 -3.13367 0.00032 -0.00265 -0.00294 -0.00559 -3.13926 D4 -0.01155 -0.00035 0.00305 -0.00220 0.00085 -0.01069 D5 2.07183 -0.00004 0.00053 -0.00801 -0.00748 2.06435 D6 -2.15812 0.00002 0.00080 -0.00741 -0.00661 -2.16473 D7 -0.05341 -0.00005 0.00044 -0.00903 -0.00859 -0.06200 D8 -1.10377 -0.00002 0.00019 -0.01160 -0.01141 -1.11518 D9 0.94947 0.00005 0.00046 -0.01101 -0.01055 0.93892 D10 3.05419 -0.00003 0.00009 -0.01262 -0.01253 3.04166 D11 -2.44346 -0.00128 0.00000 0.00000 -0.00001 -2.44346 D12 1.86443 -0.00075 -0.00600 0.00193 -0.00406 1.86037 D13 -0.48711 -0.00070 -0.00617 0.00296 -0.00322 -0.49032 D14 0.71717 -0.00063 -0.00558 -0.00073 -0.00631 0.71086 D15 -1.25812 -0.00009 -0.01158 0.00120 -0.01036 -1.26848 D16 2.67352 -0.00004 -0.01175 0.00224 -0.00952 2.66400 D17 0.87669 0.00026 0.00230 0.00564 0.00793 0.88462 D18 2.97047 0.00031 0.00230 0.00659 0.00887 2.97935 D19 -1.20537 0.00030 0.00219 0.00630 0.00849 -1.19688 D20 -1.07735 0.00018 -0.00137 0.00612 0.00477 -1.07258 D21 1.01644 0.00023 -0.00137 0.00707 0.00571 1.02215 D22 3.12378 0.00022 -0.00148 0.00679 0.00533 3.12910 D23 -2.94256 -0.00048 0.00038 0.00318 0.00356 -2.93900 D24 -0.84877 -0.00043 0.00038 0.00413 0.00450 -0.84427 D25 1.25857 -0.00044 0.00027 0.00385 0.00411 1.26268 D26 1.53692 -0.00031 0.00825 -0.00373 0.00454 1.54146 D27 -0.68728 -0.00014 0.00918 -0.00335 0.00585 -0.68143 D28 -2.70725 -0.00016 0.00840 -0.00216 0.00625 -2.70099 D29 -2.74833 0.00010 0.00427 -0.00191 0.00233 -2.74600 D30 1.31066 0.00028 0.00521 -0.00154 0.00364 1.31430 D31 -0.70931 0.00025 0.00442 -0.00035 0.00405 -0.70526 D32 -0.80590 -0.00018 0.00743 -0.00222 0.00522 -0.80068 D33 -3.03009 -0.00001 0.00837 -0.00185 0.00652 -3.02356 D34 1.23313 -0.00004 0.00758 -0.00065 0.00693 1.24006 D35 2.98194 0.00017 -0.00044 0.00277 0.00234 2.98428 D36 -1.20782 0.00015 -0.00090 0.00207 0.00118 -1.20664 D37 0.90099 0.00015 -0.00041 0.00292 0.00251 0.90350 D38 -1.06862 -0.00007 -0.00132 0.00149 0.00017 -1.06845 D39 1.02481 -0.00009 -0.00178 0.00079 -0.00099 1.02382 D40 3.13361 -0.00009 -0.00129 0.00163 0.00034 3.13395 D41 0.97193 -0.00002 -0.00078 0.00093 0.00015 0.97208 D42 3.06536 -0.00004 -0.00124 0.00023 -0.00101 3.06435 D43 -1.10902 -0.00005 -0.00075 0.00107 0.00032 -1.10870 D44 -2.97717 -0.00012 -0.00114 -0.00182 -0.00296 -2.98013 D45 -0.90242 -0.00008 -0.00065 -0.00170 -0.00236 -0.90478 D46 1.20232 -0.00015 -0.00106 -0.00274 -0.00379 1.19853 D47 1.05165 0.00008 -0.00073 -0.00231 -0.00304 1.04860 D48 3.12639 0.00012 -0.00024 -0.00219 -0.00244 3.12395 D49 -1.05205 0.00005 -0.00065 -0.00323 -0.00387 -1.05592 D50 -0.98836 0.00000 -0.00072 -0.00231 -0.00303 -0.99139 D51 1.08639 0.00003 -0.00023 -0.00219 -0.00243 1.08396 D52 -3.09205 -0.00004 -0.00064 -0.00322 -0.00386 -3.09591 D53 1.17776 -0.00004 -0.00149 -0.00483 -0.00633 1.17143 D54 -1.96233 -0.00005 -0.00118 -0.00546 -0.00664 -1.96897 D55 -2.98243 0.00000 -0.00106 -0.00261 -0.00367 -2.98610 D56 0.16067 -0.00001 -0.00075 -0.00324 -0.00399 0.15668 D57 -0.89905 0.00004 -0.00140 -0.00281 -0.00421 -0.90325 D58 2.24405 0.00003 -0.00109 -0.00343 -0.00452 2.23953 D59 -3.13853 -0.00001 0.00029 -0.00072 -0.00043 -3.13896 D60 0.00674 0.00000 0.00025 -0.00049 -0.00023 0.00651 D61 0.00164 0.00000 0.00000 -0.00013 -0.00013 0.00150 D62 -3.13627 0.00001 -0.00004 0.00010 0.00006 -3.13621 D63 3.13776 0.00002 -0.00031 0.00098 0.00067 3.13843 D64 -0.00516 0.00001 -0.00028 0.00076 0.00047 -0.00469 D65 -0.00237 0.00001 0.00000 0.00037 0.00037 -0.00200 D66 3.13789 -0.00001 0.00002 0.00015 0.00017 3.13806 D67 -0.00002 -0.00001 0.00000 -0.00029 -0.00028 -0.00030 D68 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13985 D69 3.13794 -0.00002 0.00004 -0.00052 -0.00048 3.13746 D70 -0.00190 0.00000 0.00003 -0.00022 -0.00019 -0.00208 D71 -0.00094 0.00001 0.00000 0.00047 0.00048 -0.00046 D72 -3.14113 0.00001 -0.00004 0.00018 0.00014 -3.14099 D73 3.13890 0.00000 0.00001 0.00017 0.00018 3.13908 D74 -0.00130 0.00000 -0.00003 -0.00012 -0.00015 -0.00145 D75 0.00021 -0.00001 -0.00001 -0.00024 -0.00025 -0.00003 D76 -3.14052 0.00000 -0.00003 -0.00016 -0.00019 -3.14072 D77 3.14041 0.00000 0.00003 0.00006 0.00009 3.14050 D78 -0.00032 0.00000 0.00001 0.00013 0.00014 -0.00018 D79 0.00150 0.00000 0.00001 -0.00019 -0.00018 0.00131 D80 -3.13878 0.00001 -0.00001 0.00002 0.00001 -3.13877 D81 -3.14095 -0.00001 0.00003 -0.00027 -0.00024 -3.14119 D82 0.00196 0.00001 0.00001 -0.00005 -0.00004 0.00192 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.076367 0.001800 NO RMS Displacement 0.011726 0.001200 NO Predicted change in Energy=-1.527793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470337 0.475188 -0.248491 2 6 0 1.667553 0.343095 0.337760 3 6 0 2.138435 0.319363 1.781413 4 1 0 3.078501 0.897476 1.770381 5 6 0 2.524528 -1.127331 2.181746 6 1 0 3.210594 -1.570237 1.448114 7 1 0 3.021090 -1.156331 3.158885 8 1 0 1.638886 -1.770727 2.229136 9 14 0 1.238609 1.218530 3.226246 10 6 0 -0.114743 0.188921 4.070087 11 1 0 -0.467035 0.699395 4.974730 12 1 0 -0.988208 0.021684 3.432091 13 1 0 0.259571 -0.796307 4.371832 14 6 0 0.573943 2.912992 2.698389 15 1 0 0.215330 3.468440 3.573230 16 1 0 1.358986 3.515893 2.226828 17 1 0 -0.252437 2.836026 1.985429 18 6 0 2.602958 1.523317 4.517423 19 6 0 3.655727 2.417908 4.242147 20 6 0 4.672547 2.660852 5.165958 21 6 0 4.662743 2.009481 6.401170 22 6 0 3.631892 1.118870 6.701124 23 6 0 2.617849 0.882756 5.769538 24 1 0 1.824979 0.185812 6.030024 25 1 0 3.615487 0.607693 7.660698 26 1 0 5.452743 2.196220 7.124204 27 1 0 5.470629 3.358574 4.924032 28 1 0 3.685553 2.942131 3.288144 29 6 0 -0.899341 0.614162 0.350708 30 1 0 -1.359676 1.572745 0.073050 31 1 0 -1.562906 -0.171481 -0.035524 32 1 0 -0.902345 0.541686 1.438090 33 1 0 0.470343 0.447498 -1.339469 34 1 0 2.501463 0.212351 -0.357665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339577 0.000000 3 C 2.631985 1.518693 0.000000 4 H 3.325161 2.085789 1.103657 0.000000 5 C 3.562839 2.509352 1.549922 2.139148 0.000000 6 H 3.817230 2.697166 2.197999 2.492171 1.097757 7 H 4.558334 3.469739 2.203220 2.479791 1.096456 8 H 3.542355 2.836612 2.195104 3.066310 1.095703 9 Si 3.635464 3.048562 1.925027 2.368083 2.871869 10 C 4.367423 4.138915 3.214320 3.998437 3.502013 11 H 5.311400 5.117119 4.138861 4.783086 4.481867 12 H 3.984934 4.090386 3.548133 4.479555 3.901654 13 H 4.796719 4.422035 3.388971 4.193187 3.167978 14 C 3.825928 3.656900 3.164710 3.346088 4.516183 15 H 4.861084 4.727050 4.101906 4.249455 5.328202 16 H 4.020297 3.705460 3.320202 3.165625 4.787489 17 H 3.329618 3.551884 3.477281 3.859970 4.843374 18 C 5.325465 4.442689 3.025068 2.857281 3.533762 19 C 5.838382 4.847878 3.572293 2.958805 4.253655 20 C 7.193883 6.141131 4.833160 4.144927 5.279189 21 C 8.009264 6.965123 5.529084 5.019021 5.675834 22 C 7.662043 6.704689 5.203189 4.966637 5.166861 23 C 6.402703 5.540624 4.056155 4.025627 4.113565 24 H 6.429506 5.696612 4.262251 4.496925 4.125888 25 H 8.512626 7.582209 6.068839 5.921838 5.849737 26 H 9.063276 7.988590 6.561451 5.998932 6.636892 27 H 7.750602 6.677604 5.496942 4.660986 6.026855 28 H 5.378774 4.419511 3.397458 2.617772 4.374085 29 C 1.501456 2.581199 3.370743 4.233079 4.255393 30 H 2.158001 3.278144 4.089775 4.799410 5.179194 31 H 2.144204 3.292415 4.152363 5.093783 4.747321 32 H 2.175599 2.802595 3.068166 4.010503 3.883568 33 H 1.091329 2.063324 3.541025 4.083642 4.370207 34 H 2.050970 1.093671 2.172302 2.308885 2.871217 6 7 8 9 10 6 H 0.000000 7 H 1.770302 0.000000 8 H 1.766482 1.775501 0.000000 9 Si 3.850676 2.970141 3.176493 0.000000 10 C 4.585547 3.531775 3.210067 1.898348 0.000000 11 H 5.577921 4.348336 4.251434 2.497182 1.096847 12 H 4.909207 4.187699 3.400214 2.536440 1.094508 13 H 4.225593 3.037572 2.728214 2.516039 1.096282 14 C 5.349248 4.770741 4.826129 1.895155 3.126725 15 H 6.235062 5.425171 5.593029 2.495916 3.333326 16 H 5.468416 5.045889 5.294025 2.508227 4.078998 17 H 5.629960 5.294515 4.985846 2.525695 3.372228 18 C 4.399995 3.033310 4.125096 1.903019 3.060493 19 C 4.889792 3.788325 5.066016 2.883231 4.383427 20 C 5.819088 4.618066 6.121022 4.199370 5.498138 21 C 6.281392 4.819730 6.390583 4.736078 5.618963 22 C 5.916325 4.254065 5.685114 4.220487 4.671662 23 C 5.004322 3.337063 4.531423 2.912625 3.291899 24 H 5.098778 3.387546 4.278951 3.044915 2.757514 25 H 6.595720 4.871489 6.250256 5.068238 5.194465 26 H 7.171571 5.733785 7.365044 5.823134 6.659863 27 H 6.440725 5.431422 6.946542 5.037088 6.478603 28 H 4.896199 4.153987 5.246082 2.993688 4.757504 29 C 4.781994 5.137147 3.957117 3.633842 3.824945 30 H 5.714588 6.013431 4.981856 4.101122 4.409210 31 H 5.190762 5.673377 4.235298 4.518823 4.368422 32 H 4.623483 4.608442 3.525743 2.870419 2.769868 33 H 4.398960 5.414219 4.361302 4.693663 5.447245 34 H 2.634639 3.809124 3.371673 3.930854 5.142963 11 12 13 14 15 11 H 0.000000 12 H 1.763703 0.000000 13 H 1.768775 1.763285 0.000000 14 C 3.341463 3.367239 4.081438 0.000000 15 H 3.177646 3.653568 4.339100 1.096574 0.000000 16 H 4.337970 4.378525 4.940124 1.096427 1.767201 17 H 3.680647 3.248801 4.376175 1.094139 1.771967 18 C 3.211360 4.040955 3.300502 3.058918 3.221144 19 C 4.526271 5.288120 4.677806 3.482196 3.658879 20 C 5.504470 6.481948 5.661885 4.790723 4.801642 21 C 5.483217 6.685806 5.601658 5.589740 5.468572 22 C 4.467392 5.765042 4.523942 5.347131 5.193948 23 C 3.190902 4.382779 3.214702 4.210863 4.157118 24 H 2.575023 3.832781 2.482873 4.483569 4.404822 25 H 4.887721 6.278418 4.904082 6.260184 6.037577 26 H 6.473368 7.736030 6.595438 6.626032 6.454336 27 H 6.506124 7.421408 6.687532 5.397181 5.427237 28 H 5.011828 5.513055 5.185330 3.167140 3.521466 29 C 4.644968 3.139084 4.416100 3.600943 4.446802 30 H 5.058262 3.718459 5.168549 3.525273 4.280838 31 H 5.202115 3.520220 4.810054 4.642669 5.425335 32 H 3.566818 2.062478 3.427407 3.064453 3.791294 33 H 6.388367 5.007641 5.848969 4.732197 5.772845 34 H 6.122387 5.155231 5.330255 4.510904 5.592893 16 17 18 19 20 16 H 0.000000 17 H 1.765553 0.000000 18 C 3.280953 4.035774 0.000000 19 C 3.246860 4.532255 1.408685 0.000000 20 C 4.511017 5.865315 2.449038 1.395125 0.000000 21 C 5.532560 6.658898 2.833297 2.417079 1.396470 22 C 5.561578 6.346212 2.447618 2.781122 2.411931 23 C 4.590092 5.135493 1.406532 2.401418 2.783472 24 H 5.076504 5.262892 2.163824 3.395644 3.870540 25 H 6.563260 7.220456 3.426918 3.868462 3.399496 26 H 6.518028 7.704897 3.920381 3.403626 2.158546 27 H 4.919885 6.454605 3.428853 2.154922 1.087326 28 H 2.620784 4.149227 2.167065 1.088954 2.139967 29 C 4.127942 2.833280 5.518529 6.256631 7.643396 30 H 3.975639 2.545398 5.954608 6.576469 7.969279 31 H 5.220385 3.853139 6.399694 7.227554 8.599907 32 H 3.818590 2.446621 4.767917 5.670887 7.033298 33 H 4.787818 4.157214 6.325236 6.721876 8.054690 34 H 4.347211 4.467407 5.049298 5.230207 6.420215 21 22 23 24 25 21 C 0.000000 22 C 1.394925 0.000000 23 C 2.418689 1.397098 0.000000 24 H 3.393585 2.141472 1.087303 0.000000 25 H 2.155961 1.087361 2.155789 2.458251 0.000000 26 H 1.087084 2.157587 3.405426 4.289480 2.487319 27 H 2.157467 3.399306 3.870775 4.957862 4.300958 28 H 3.393474 3.869831 3.396812 4.310097 4.957191 29 C 8.336172 7.817581 6.465794 6.313480 8.591837 30 H 8.746735 8.309821 6.981889 6.895735 9.124472 31 H 9.216633 8.604264 7.231105 6.956745 9.308851 32 H 7.599788 6.970794 5.591918 5.352644 7.689995 33 H 8.940553 8.665868 7.439033 7.497529 9.535229 34 H 7.320017 7.205980 6.164869 6.423465 8.105029 26 27 28 29 30 26 H 0.000000 27 H 2.488402 0.000000 28 H 4.288905 2.456837 0.000000 29 C 9.419773 8.308044 5.921927 0.000000 30 H 9.824284 8.565879 6.137295 1.099038 0.000000 31 H 10.299857 9.302102 6.948933 1.098512 1.759379 32 H 8.686572 7.791113 5.498513 1.089798 1.770754 33 H 9.975776 8.526938 6.162432 2.181859 2.571062 34 H 8.283970 6.827223 4.705921 3.496957 4.116380 31 32 33 34 31 H 0.000000 32 H 1.765357 0.000000 33 H 2.493494 3.099673 0.000000 34 H 4.095144 3.862526 2.268189 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1755214 0.3335002 0.3260856 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6976174144 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001746 -0.001061 -0.000799 Rot= 1.000000 0.000076 0.000093 -0.000027 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) = -796.929973583 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 -0.000288983 -0.002261859 0.000030245 2 6 0.000610302 0.003177039 -0.000155106 3 6 -0.001329541 0.000718720 0.000491976 4 1 0.001008695 -0.001672225 -0.000363060 5 6 0.000015075 -0.000035614 -0.000019207 6 1 -0.000017953 0.000019223 0.000006805 7 1 -0.000009925 -0.000001650 -0.000007810 8 1 -0.000038648 -0.000012401 0.000023166 9 14 0.000020589 0.000004836 -0.000023956 10 6 -0.000033810 -0.000029680 0.000022798 11 1 0.000011215 0.000014256 -0.000006775 12 1 -0.000004719 -0.000025643 -0.000008111 13 1 0.000005026 0.000012383 -0.000012017 14 6 0.000004903 -0.000014359 0.000025599 15 1 -0.000004041 -0.000000086 -0.000009026 16 1 0.000006572 0.000000493 0.000000912 17 1 -0.000014405 -0.000009402 -0.000041875 18 6 0.000025680 -0.000001808 -0.000004624 19 6 0.000020394 0.000014179 0.000005816 20 6 -0.000011349 -0.000003851 -0.000014371 21 6 0.000004052 -0.000013295 -0.000004674 22 6 -0.000006437 0.000001466 0.000007826 23 6 -0.000003993 0.000002350 -0.000005891 24 1 -0.000007863 0.000003196 -0.000000798 25 1 0.000005435 0.000003396 -0.000001021 26 1 0.000002193 0.000003699 -0.000001680 27 1 0.000005951 -0.000003022 0.000007612 28 1 -0.000006595 -0.000006880 0.000003517 29 6 0.000026272 0.000077413 0.000014490 30 1 -0.000004558 -0.000002783 -0.000002386 31 1 0.000002287 -0.000003905 0.000012189 32 1 0.000000401 0.000025988 0.000038811 33 1 0.000003759 0.000005229 -0.000001670 34 1 0.000004020 0.000014598 -0.000007703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177039 RMS 0.000466395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507742 RMS 0.000184985 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= -1.48D-05 DEPred=-1.53D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.2561D+00 1.3155D-01 Trust test= 9.68D-01 RLast= 4.39D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00059 0.00076 0.00168 0.00211 0.00268 Eigenvalues --- 0.00643 0.01174 0.01290 0.02004 0.02032 Eigenvalues --- 0.02089 0.02139 0.02167 0.02270 0.02368 Eigenvalues --- 0.02382 0.02446 0.02532 0.02803 0.02939 Eigenvalues --- 0.03099 0.03533 0.03721 0.04420 0.04556 Eigenvalues --- 0.04878 0.05155 0.05346 0.05406 0.05463 Eigenvalues --- 0.06807 0.07031 0.07911 0.09325 0.11715 Eigenvalues --- 0.12638 0.12717 0.12931 0.13461 0.13674 Eigenvalues --- 0.14095 0.14410 0.14580 0.15056 0.15218 Eigenvalues --- 0.15605 0.15760 0.15907 0.15993 0.16067 Eigenvalues --- 0.16098 0.16334 0.16460 0.16560 0.17014 Eigenvalues --- 0.17308 0.18645 0.18912 0.19761 0.20001 Eigenvalues --- 0.20170 0.21948 0.21994 0.23175 0.27884 Eigenvalues --- 0.29326 0.32566 0.33550 0.33716 0.33814 Eigenvalues --- 0.33925 0.33967 0.34042 0.34071 0.34128 Eigenvalues --- 0.34313 0.34388 0.34433 0.34555 0.34655 Eigenvalues --- 0.34748 0.34967 0.35107 0.35129 0.35138 Eigenvalues --- 0.35159 0.35228 0.36397 0.41481 0.41639 Eigenvalues --- 0.44647 0.45512 0.45736 0.46617 0.60373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.90802718D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96957 0.03043 Iteration 1 RMS(Cart)= 0.00614019 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53143 -0.00002 0.00000 0.00004 0.00004 2.53147 R2 2.83734 0.00001 -0.00002 0.00006 0.00004 2.83738 R3 2.06231 0.00000 0.00000 0.00002 0.00002 2.06234 R4 2.86991 -0.00002 -0.00002 -0.00004 -0.00006 2.86986 R5 2.06674 0.00001 0.00000 0.00001 0.00001 2.06675 R6 2.08561 -0.00001 0.00000 -0.00006 -0.00006 2.08555 R7 2.92893 0.00001 0.00003 0.00029 0.00032 2.92925 R8 3.63777 -0.00006 -0.00004 -0.00011 -0.00015 3.63763 R9 2.07446 -0.00002 0.00000 -0.00005 -0.00005 2.07441 R10 2.07200 -0.00001 0.00000 -0.00003 -0.00003 2.07198 R11 2.07058 0.00004 0.00000 0.00005 0.00005 2.07063 R12 3.58736 0.00003 0.00001 0.00012 0.00013 3.58749 R13 3.58132 -0.00001 0.00000 -0.00006 -0.00006 3.58126 R14 3.59618 0.00001 0.00001 0.00000 0.00000 3.59619 R15 2.07274 -0.00001 0.00000 0.00000 0.00000 2.07274 R16 2.06832 0.00001 0.00000 0.00001 0.00002 2.06834 R17 2.07167 -0.00001 -0.00001 -0.00006 -0.00007 2.07161 R18 2.07222 0.00000 0.00000 0.00001 0.00001 2.07223 R19 2.07195 0.00000 0.00000 0.00002 0.00002 2.07197 R20 2.06762 0.00004 0.00000 0.00000 0.00000 2.06763 R21 2.66203 0.00000 0.00000 -0.00006 -0.00006 2.66197 R22 2.65796 0.00000 0.00000 0.00008 0.00008 2.65804 R23 2.63640 -0.00001 0.00000 0.00004 0.00003 2.63644 R24 2.05782 -0.00001 0.00000 0.00001 0.00001 2.05783 R25 2.63895 0.00000 0.00000 -0.00006 -0.00006 2.63889 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63603 0.00000 0.00000 0.00006 0.00006 2.63608 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64013 0.00000 0.00000 -0.00008 -0.00008 2.64005 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05470 R32 2.07688 0.00000 0.00000 -0.00007 -0.00007 2.07681 R33 2.07589 0.00000 0.00001 0.00008 0.00009 2.07597 R34 2.05942 0.00004 -0.00001 0.00004 0.00003 2.05945 A1 2.27807 -0.00012 0.00009 0.00030 0.00038 2.27845 A2 2.02082 0.00005 -0.00004 -0.00003 -0.00008 2.02075 A3 1.98374 0.00006 -0.00004 -0.00022 -0.00026 1.98348 A4 2.33875 -0.00017 0.00010 -0.00015 -0.00005 2.33869 A5 1.99870 0.00007 -0.00005 0.00004 -0.00001 1.99869 A6 1.94568 0.00009 -0.00005 0.00009 0.00004 1.94572 A7 1.81977 0.00001 -0.00002 0.00065 0.00063 1.82040 A8 1.91490 -0.00015 -0.00007 -0.00097 -0.00104 1.91386 A9 2.16667 0.00010 0.00017 -0.00020 -0.00003 2.16665 A10 1.85389 -0.00056 -0.00007 -0.00015 -0.00022 1.85367 A11 1.73248 0.00055 0.00002 0.00194 0.00196 1.73444 A12 1.93752 0.00000 -0.00005 -0.00074 -0.00080 1.93673 A13 1.93870 -0.00002 -0.00002 -0.00024 -0.00026 1.93844 A14 1.94732 0.00000 -0.00002 0.00012 0.00010 1.94741 A15 1.93683 0.00000 0.00003 -0.00003 0.00000 1.93683 A16 1.87745 0.00001 0.00000 0.00005 0.00005 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2.06901 0.00000 -0.00001 0.00007 0.00006 2.06907 A55 1.94121 0.00000 -0.00004 -0.00053 -0.00057 1.94064 A56 1.92253 0.00000 0.00001 0.00026 0.00027 1.92281 A57 1.97638 0.00000 0.00004 0.00056 0.00060 1.97698 A58 1.85662 0.00000 -0.00001 -0.00002 -0.00002 1.85660 A59 1.88486 -0.00001 -0.00002 -0.00029 -0.00032 1.88454 A60 1.87715 0.00000 0.00002 -0.00001 0.00001 1.87716 D1 -0.03626 0.00048 0.00029 0.00381 0.00410 -0.03216 D2 3.09231 -0.00031 0.00010 0.00174 0.00184 3.09415 D3 -3.13926 0.00044 0.00017 0.00214 0.00231 -3.13695 D4 -0.01069 -0.00035 -0.00003 0.00008 0.00005 -0.01064 D5 2.06435 -0.00001 0.00023 0.00709 0.00731 2.07166 D6 -2.16473 -0.00001 0.00020 0.00690 0.00710 -2.15763 D7 -0.06200 0.00000 0.00026 0.00746 0.00772 -0.05428 D8 -1.11518 0.00003 0.00035 0.00872 0.00907 -1.10611 D9 0.93892 0.00003 0.00032 0.00854 0.00886 0.94779 D10 3.04166 0.00004 0.00038 0.00909 0.00948 3.05113 D11 -2.44346 -0.00151 0.00000 0.00000 0.00000 -2.44346 D12 1.86037 -0.00080 0.00012 0.00026 0.00039 1.86076 D13 -0.49032 -0.00072 0.00010 0.00301 0.00311 -0.48722 D14 0.71086 -0.00074 0.00019 0.00202 0.00221 0.71307 D15 -1.26848 -0.00003 0.00032 0.00228 0.00260 -1.26589 D16 2.66400 0.00005 0.00029 0.00503 0.00532 2.66932 D17 0.88462 -0.00011 -0.00024 -0.00019 -0.00043 0.88419 D18 2.97935 -0.00011 -0.00027 -0.00021 -0.00048 2.97887 D19 -1.19688 -0.00012 -0.00026 -0.00019 -0.00045 -1.19733 D20 -1.07258 0.00023 -0.00015 -0.00042 -0.00057 -1.07314 D21 1.02215 0.00023 -0.00017 -0.00044 -0.00062 1.02153 D22 3.12910 0.00022 -0.00016 -0.00042 -0.00059 3.12852 D23 -2.93900 -0.00012 -0.00011 -0.00227 -0.00238 -2.94137 D24 -0.84427 -0.00012 -0.00014 -0.00229 -0.00243 -0.84670 D25 1.26268 -0.00013 -0.00013 -0.00227 -0.00240 1.26029 D26 1.54146 -0.00020 -0.00014 -0.00020 -0.00033 1.54112 D27 -0.68143 -0.00019 -0.00018 -0.00037 -0.00055 -0.68198 D28 -2.70099 -0.00021 -0.00019 -0.00065 -0.00084 -2.70184 D29 -2.74600 0.00031 -0.00007 0.00215 0.00208 -2.74392 D30 1.31430 0.00032 -0.00011 0.00197 0.00186 1.31616 D31 -0.70526 0.00029 -0.00012 0.00169 0.00156 -0.70370 D32 -0.80068 -0.00007 -0.00016 0.00266 0.00250 -0.79817 D33 -3.02356 -0.00006 -0.00020 0.00248 0.00229 -3.02128 D34 1.24006 -0.00008 -0.00021 0.00220 0.00199 1.24205 D35 2.98428 0.00001 -0.00007 0.00917 0.00909 2.99337 D36 -1.20664 0.00003 -0.00004 0.01008 0.01004 -1.19660 D37 0.90350 0.00002 -0.00008 0.00947 0.00940 0.91289 D38 -1.06845 -0.00002 -0.00001 0.00919 0.00918 -1.05927 D39 1.02382 0.00000 0.00003 0.01010 0.01013 1.03395 D40 3.13395 -0.00001 -0.00001 0.00949 0.00948 -3.13975 D41 0.97208 0.00000 0.00000 0.00892 0.00891 0.98099 D42 3.06435 0.00001 0.00003 0.00983 0.00986 3.07421 D43 -1.10870 0.00000 -0.00001 0.00922 0.00921 -1.09949 D44 -2.98013 -0.00004 0.00009 -0.00868 -0.00859 -2.98872 D45 -0.90478 -0.00003 0.00007 -0.00918 -0.00911 -0.91389 D46 1.19853 -0.00004 0.00012 -0.00913 -0.00902 1.18951 D47 1.04860 0.00001 0.00009 -0.00747 -0.00738 1.04122 D48 3.12395 0.00001 0.00007 -0.00797 -0.00790 3.11605 D49 -1.05592 0.00000 0.00012 -0.00792 -0.00781 -1.06373 D50 -0.99139 0.00001 0.00009 -0.00738 -0.00729 -0.99868 D51 1.08396 0.00001 0.00007 -0.00788 -0.00781 1.07615 D52 -3.09591 0.00000 0.00012 -0.00784 -0.00772 -3.10363 D53 1.17143 0.00002 0.00019 -0.00217 -0.00198 1.16945 D54 -1.96897 0.00001 0.00020 -0.00319 -0.00299 -1.97196 D55 -2.98610 -0.00002 0.00011 -0.00372 -0.00361 -2.98971 D56 0.15668 -0.00002 0.00012 -0.00474 -0.00461 0.15206 D57 -0.90325 0.00001 0.00013 -0.00309 -0.00296 -0.90622 D58 2.23953 0.00001 0.00014 -0.00411 -0.00397 2.23556 D59 -3.13896 0.00000 0.00001 -0.00082 -0.00081 -3.13977 D60 0.00651 0.00000 0.00001 -0.00076 -0.00076 0.00575 D61 0.00150 0.00000 0.00000 0.00014 0.00014 0.00165 D62 -3.13621 0.00000 0.00000 0.00020 0.00020 -3.13601 D63 3.13843 0.00000 -0.00002 0.00093 0.00091 3.13935 D64 -0.00469 0.00000 -0.00001 0.00073 0.00072 -0.00397 D65 -0.00200 0.00000 -0.00001 -0.00005 -0.00007 -0.00207 D66 3.13806 0.00000 -0.00001 -0.00025 -0.00026 3.13780 D67 -0.00030 0.00000 0.00001 -0.00011 -0.00010 -0.00041 D68 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13984 D69 3.13746 0.00000 0.00001 -0.00017 -0.00016 3.13730 D70 -0.00208 0.00000 0.00001 -0.00005 -0.00004 -0.00213 D71 -0.00046 0.00000 -0.00001 0.00000 -0.00002 -0.00048 D72 -3.14099 0.00000 0.00000 0.00017 0.00017 -3.14082 D73 3.13908 0.00000 -0.00001 -0.00013 -0.00013 3.13895 D74 -0.00145 0.00000 0.00000 0.00005 0.00006 -0.00140 D75 -0.00003 0.00000 0.00001 0.00009 0.00010 0.00006 D76 -3.14072 0.00000 0.00001 0.00013 0.00013 -3.14058 D77 3.14050 0.00000 0.00000 -0.00009 -0.00009 3.14041 D78 -0.00018 0.00000 0.00000 -0.00005 -0.00006 -0.00024 D79 0.00131 0.00000 0.00001 -0.00006 -0.00005 0.00126 D80 -3.13877 0.00000 0.00000 0.00014 0.00014 -3.13863 D81 -3.14119 0.00000 0.00001 -0.00010 -0.00009 -3.14128 D82 0.00192 0.00000 0.00000 0.00010 0.00010 0.00201 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.039388 0.001800 NO RMS Displacement 0.006140 0.001200 NO Predicted change in Energy=-1.964669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469035 0.475389 -0.248050 2 6 0 1.666750 0.341752 0.336874 3 6 0 2.139279 0.318671 1.779968 4 1 0 3.080409 0.894971 1.767912 5 6 0 2.523434 -1.128873 2.179746 6 1 0 3.207380 -1.572829 1.444806 7 1 0 3.021691 -1.158843 3.155977 8 1 0 1.636663 -1.770638 2.228731 9 14 0 1.240041 1.216874 3.225662 10 6 0 -0.110961 0.183338 4.068622 11 1 0 -0.470684 0.696184 4.968991 12 1 0 -0.980314 0.006288 3.427650 13 1 0 0.268911 -0.797623 4.377119 14 6 0 0.573249 2.911057 2.699718 15 1 0 0.207070 3.462013 3.574272 16 1 0 1.359769 3.518193 2.236091 17 1 0 -0.247925 2.834576 1.980713 18 6 0 2.603784 1.522891 4.517191 19 6 0 3.657059 2.416697 4.241448 20 6 0 4.672899 2.661152 5.165965 21 6 0 4.661457 2.012213 6.402410 22 6 0 3.629956 1.122500 6.702929 23 6 0 2.616996 0.884799 5.770633 24 1 0 1.823510 0.188731 6.031569 25 1 0 3.612303 0.613350 7.663558 26 1 0 5.450565 2.200209 7.126094 27 1 0 5.471415 3.358235 4.923646 28 1 0 3.688100 2.939172 3.286523 29 6 0 -0.899396 0.622114 0.352198 30 1 0 -1.359122 1.577895 0.064200 31 1 0 -1.564540 -0.167228 -0.023770 32 1 0 -0.900923 0.562529 1.440380 33 1 0 0.467450 0.444311 -1.338947 34 1 0 2.499276 0.206571 -0.359370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339596 0.000000 3 C 2.631944 1.518662 0.000000 4 H 3.325572 2.086230 1.103628 0.000000 5 C 3.562079 2.508550 1.550091 2.139105 0.000000 6 H 3.815691 2.695677 2.197941 2.492099 1.097733 7 H 4.557869 3.469149 2.203430 2.479581 1.096443 8 H 3.541530 2.835881 2.195272 3.066305 1.095730 9 Si 3.634684 3.048444 1.924949 2.369728 2.871161 10 C 4.365243 4.136580 3.212450 3.998066 3.497111 11 H 5.305595 5.113780 4.138151 4.785048 4.480565 12 H 3.978873 4.083182 3.541793 4.475931 3.888715 13 H 4.801332 4.424444 3.389629 4.192536 3.165604 14 C 3.825268 3.657882 3.165257 3.349435 4.516041 15 H 4.857849 4.727307 4.102872 4.255434 5.327896 16 H 4.027781 3.713629 3.324549 3.171922 4.790878 17 H 3.323730 3.547162 3.474020 3.858129 4.840348 18 C 5.325593 4.443891 3.026269 2.860068 3.535811 19 C 5.838473 4.848961 3.572710 2.960837 4.255207 20 C 7.194553 6.143018 4.834401 4.147551 5.282233 21 C 8.010421 6.967742 5.531405 5.022600 5.680533 22 C 7.663308 6.707488 5.206132 4.970731 5.172258 23 C 6.403585 5.542888 4.058833 4.029470 4.118021 24 H 6.430427 5.698906 4.265291 4.500815 4.130679 25 H 8.514265 7.585463 6.072337 5.926286 5.856038 26 H 9.064692 7.991535 6.563983 6.002616 6.642081 27 H 7.751196 6.679305 5.497708 4.662964 6.029404 28 H 5.378272 4.419601 3.396407 2.618057 4.373830 29 C 1.501476 2.581462 3.371075 4.232913 4.256954 30 H 2.157585 3.279984 4.094912 4.804004 5.184242 31 H 2.144454 3.290951 4.148234 5.090574 4.742550 32 H 2.176045 2.803464 3.068813 4.008591 3.890209 33 H 1.091341 2.063302 3.540964 4.084511 4.368430 34 H 2.050984 1.093677 2.172310 2.310182 2.868990 6 7 8 9 10 6 H 0.000000 7 H 1.770303 0.000000 8 H 1.766584 1.775495 0.000000 9 Si 3.850236 2.970381 3.174335 0.000000 10 C 4.580385 3.528155 3.202719 1.898416 0.000000 11 H 5.576420 4.350268 4.246781 2.497377 1.096848 12 H 4.895106 4.177006 3.382815 2.536985 1.094517 13 H 4.223033 3.033062 2.726367 2.515381 1.096247 14 C 5.349643 4.771491 4.823996 1.895121 3.127697 15 H 6.235874 5.426728 5.588815 2.495838 3.330951 16 H 5.473418 5.048054 5.296079 2.507919 4.079519 17 H 5.625971 5.293301 4.982086 2.526044 3.377453 18 C 4.403109 3.036322 4.125494 1.903021 3.060303 19 C 4.892825 3.790307 5.066241 2.883292 4.383575 20 C 5.824205 4.621569 6.122649 4.199432 5.498094 21 C 6.288458 4.825324 6.393663 4.736072 5.618480 22 C 5.923785 4.260913 5.688753 4.220425 4.670766 23 C 5.010117 3.343153 4.534034 2.912586 3.290993 24 H 5.104565 3.394204 4.282010 3.044771 2.755969 25 H 6.604258 4.879321 6.254910 5.068214 5.193377 26 H 7.179466 5.739729 7.368693 5.823129 6.659314 27 H 6.445430 5.434132 6.947893 5.037172 6.478731 28 H 4.897057 4.153898 5.244962 2.993828 4.758063 29 C 4.783010 5.138863 3.959575 3.631491 3.824390 30 H 5.717173 6.019995 4.987243 4.108628 4.420191 31 H 5.186874 5.668123 4.229940 4.510013 4.357002 32 H 4.630111 4.614466 3.536172 2.863411 2.770467 33 H 4.396061 5.412818 4.359058 4.693549 5.444674 34 H 2.631107 3.807222 3.369231 3.931773 5.140135 11 12 13 14 15 11 H 0.000000 12 H 1.763919 0.000000 13 H 1.768834 1.763044 0.000000 14 C 3.338422 3.373592 4.081740 0.000000 15 H 3.170868 3.656968 4.335076 1.096579 0.000000 16 H 4.333940 4.385120 4.939660 1.096439 1.767087 17 H 3.681324 3.260251 4.382094 1.094140 1.772041 18 C 3.215575 4.041403 3.294850 3.058314 3.223899 19 C 4.530755 5.289382 4.672237 3.482988 3.666092 20 C 5.509659 6.482967 5.655131 4.790820 4.808169 21 C 5.488670 6.685994 5.593876 5.588497 5.471914 22 C 4.472531 5.764371 4.515848 5.344913 5.194031 23 C 3.195618 4.382007 3.207168 4.208699 4.156174 24 H 2.578742 3.830811 2.475253 4.480563 4.400632 25 H 4.892682 6.277227 4.895896 6.257397 6.035955 26 H 6.478918 7.736147 6.587366 6.624675 6.457695 27 H 6.511306 7.422826 6.681010 5.397949 5.435522 28 H 5.015693 5.515053 5.181109 3.169767 3.531816 29 C 4.637246 3.137545 4.424995 3.594272 4.435206 30 H 5.061986 3.731787 5.186023 3.529494 4.280591 31 H 5.183595 3.504815 4.809029 4.632857 5.408872 32 H 3.557255 2.065175 3.441360 3.045438 3.766716 33 H 6.382289 5.000833 5.852796 4.733586 5.771832 34 H 6.119789 5.146763 5.330784 4.514625 5.596932 16 17 18 19 20 16 H 0.000000 17 H 1.765567 0.000000 18 C 3.276007 4.035651 0.000000 19 C 3.242267 4.531494 1.408656 0.000000 20 C 4.505054 5.864334 2.449037 1.395142 0.000000 21 C 5.525155 6.658056 2.833285 2.417060 1.396441 22 C 5.553894 6.345746 2.447610 2.781109 2.411937 23 C 4.583490 5.135455 1.406575 2.401427 2.783485 24 H 5.070111 5.263153 2.163828 3.395624 3.870549 25 H 6.555107 7.220106 3.426952 3.868449 3.399460 26 H 6.510286 7.703905 3.920370 3.403632 2.158550 27 H 4.914689 6.453365 3.428848 2.154942 1.087323 28 H 2.619121 4.148297 2.167057 1.088957 2.139960 29 C 4.127972 2.823378 5.516415 6.253645 7.640713 30 H 3.984248 2.546964 5.961272 6.581417 7.974128 31 H 5.219280 3.842168 6.391538 7.220377 8.592947 32 H 3.805237 2.424987 4.761515 5.662077 7.025076 33 H 4.798529 4.152742 6.326263 6.723446 8.056927 34 H 4.359098 4.464248 5.052175 5.233799 6.424869 21 22 23 24 25 21 C 0.000000 22 C 1.394954 0.000000 23 C 2.418683 1.397056 0.000000 24 H 3.393605 2.141470 1.087298 0.000000 25 H 2.155931 1.087361 2.155803 2.458347 0.000000 26 H 1.087084 2.157578 3.405391 4.289470 2.487206 27 H 2.157440 3.399313 3.870786 4.957868 4.300908 28 H 3.393439 3.869821 3.396840 4.310093 4.957180 29 C 8.334298 7.816470 6.464786 6.313263 8.591361 30 H 8.752651 8.316910 6.989511 6.904231 9.132122 31 H 9.209169 8.596201 7.222680 6.947857 9.300754 32 H 7.593642 6.966839 5.588444 5.351755 7.687635 33 H 8.942965 8.667938 7.440478 7.498582 9.537493 34 H 7.325096 7.210647 6.168532 6.426591 8.109974 26 27 28 29 30 26 H 0.000000 27 H 2.488421 0.000000 28 H 4.288900 2.456827 0.000000 29 C 9.417964 8.304922 5.918119 0.000000 30 H 9.830028 8.569717 6.140918 1.099003 0.000000 31 H 10.292571 9.295723 6.942477 1.098558 1.759372 32 H 8.680480 7.781761 5.487786 1.089813 1.770532 33 H 9.978554 8.529401 6.163756 2.181709 2.567138 34 H 8.289564 6.832046 4.708816 3.497138 4.116694 31 32 33 34 31 H 0.000000 32 H 1.765409 0.000000 33 H 2.496529 3.100174 0.000000 34 H 4.094747 3.863568 2.268129 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1758850 0.3334558 0.3260754 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7283078204 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000400 0.000052 -0.000188 Rot= 1.000000 -0.000038 -0.000005 -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) = -796.929975093 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 -0.000270924 -0.002126620 0.000036976 2 6 0.000550769 0.003094459 -0.000156582 3 6 -0.001296305 0.000656271 0.000488732 4 1 0.000976729 -0.001619818 -0.000353333 5 6 0.000002539 -0.000000477 -0.000014463 6 1 -0.000007588 -0.000002728 0.000010523 7 1 -0.000001803 0.000004814 0.000005709 8 1 -0.000014949 0.000001435 0.000006192 9 14 0.000046127 -0.000038981 -0.000013016 10 6 -0.000039729 0.000023378 0.000013520 11 1 0.000009003 -0.000004526 -0.000002209 12 1 0.000003650 -0.000003473 -0.000011950 13 1 0.000002946 0.000000688 -0.000009288 14 6 -0.000027286 0.000026253 0.000003840 15 1 0.000001862 0.000006737 -0.000002140 16 1 0.000013840 -0.000001875 0.000003692 17 1 0.000029257 0.000014745 0.000002191 18 6 0.000006098 -0.000008820 0.000019858 19 6 0.000037600 0.000021957 -0.000000399 20 6 -0.000018635 0.000000753 -0.000030459 21 6 -0.000013600 -0.000027421 0.000016870 22 6 0.000029744 0.000016742 0.000019759 23 6 -0.000021565 0.000006449 -0.000041183 24 1 0.000004090 0.000002744 0.000009379 25 1 -0.000001574 -0.000001611 -0.000003415 26 1 0.000006937 0.000002894 -0.000006863 27 1 0.000007693 -0.000004001 0.000004032 28 1 -0.000006370 -0.000012690 -0.000000397 29 6 -0.000007238 -0.000016576 0.000037534 30 1 -0.000005071 0.000007765 -0.000006558 31 1 0.000001656 0.000000278 -0.000005344 32 1 -0.000004395 -0.000021451 -0.000026264 33 1 0.000000738 0.000002725 0.000002737 34 1 0.000005754 -0.000000020 0.000002319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094459 RMS 0.000449136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545480 RMS 0.000187964 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= -1.51D-06 DEPred=-1.96D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.2561D+00 1.3500D-01 Trust test= 7.68D-01 RLast= 4.50D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00053 0.00071 0.00180 0.00213 0.00268 Eigenvalues --- 0.00617 0.01289 0.01387 0.02008 0.02052 Eigenvalues --- 0.02093 0.02139 0.02166 0.02268 0.02340 Eigenvalues --- 0.02382 0.02391 0.02510 0.02804 0.02893 Eigenvalues --- 0.03262 0.03519 0.03715 0.04487 0.04692 Eigenvalues --- 0.04851 0.05164 0.05372 0.05401 0.05513 Eigenvalues --- 0.06821 0.07016 0.07892 0.09553 0.11720 Eigenvalues --- 0.12668 0.12719 0.12909 0.13517 0.13689 Eigenvalues --- 0.14105 0.14412 0.14604 0.15043 0.15211 Eigenvalues --- 0.15629 0.15768 0.15912 0.15994 0.16069 Eigenvalues --- 0.16131 0.16356 0.16460 0.16568 0.17022 Eigenvalues --- 0.17413 0.18650 0.18920 0.19774 0.20030 Eigenvalues --- 0.20185 0.21936 0.21993 0.23166 0.27811 Eigenvalues --- 0.29170 0.32566 0.33607 0.33718 0.33816 Eigenvalues --- 0.33919 0.33985 0.34039 0.34081 0.34127 Eigenvalues --- 0.34323 0.34388 0.34440 0.34565 0.34654 Eigenvalues --- 0.34724 0.34965 0.35103 0.35129 0.35137 Eigenvalues --- 0.35159 0.35228 0.36436 0.41480 0.41637 Eigenvalues --- 0.45279 0.45637 0.45878 0.46619 0.60587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.47459899D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80524 0.20875 -0.01399 Iteration 1 RMS(Cart)= 0.00270002 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53147 0.00002 -0.00001 0.00002 0.00001 2.53148 R2 2.83738 0.00000 0.00000 0.00004 0.00004 2.83742 R3 2.06234 0.00000 -0.00001 0.00000 -0.00001 2.06233 R4 2.86986 0.00004 0.00002 0.00005 0.00007 2.86993 R5 2.06675 0.00000 0.00000 0.00001 0.00001 2.06676 R6 2.08555 -0.00001 0.00001 -0.00002 0.00000 2.08555 R7 2.92925 -0.00001 -0.00007 0.00010 0.00002 2.92927 R8 3.63763 -0.00003 0.00005 -0.00018 -0.00013 3.63750 R9 2.07441 -0.00001 0.00001 -0.00003 -0.00003 2.07439 R10 2.07198 0.00000 0.00000 -0.00002 -0.00002 2.07196 R11 2.07063 0.00001 -0.00001 0.00005 0.00004 2.07067 R12 3.58749 0.00001 -0.00003 0.00007 0.00004 3.58753 R13 3.58126 0.00003 0.00001 0.00001 0.00002 3.58128 R14 3.59619 0.00001 0.00000 0.00008 0.00007 3.59626 R15 2.07274 -0.00001 0.00000 -0.00001 -0.00001 2.07273 R16 2.06834 0.00001 -0.00001 -0.00002 -0.00003 2.06831 R17 2.07161 0.00000 0.00002 -0.00003 -0.00001 2.07160 R18 2.07223 0.00000 0.00000 0.00001 0.00000 2.07224 R19 2.07197 0.00000 0.00000 0.00002 0.00002 2.07198 R20 2.06763 -0.00002 0.00000 0.00000 0.00000 2.06762 R21 2.66197 0.00001 0.00001 0.00001 0.00002 2.66199 R22 2.65804 -0.00002 -0.00002 -0.00001 -0.00003 2.65802 R23 2.63644 -0.00002 -0.00001 -0.00003 -0.00004 2.63640 R24 2.05783 -0.00001 0.00000 -0.00001 -0.00001 2.05782 R25 2.63889 0.00002 0.00001 0.00002 0.00003 2.63892 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63608 -0.00002 -0.00001 -0.00003 -0.00004 2.63605 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64005 0.00002 0.00002 0.00002 0.00003 2.64008 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05470 0.00000 0.00000 -0.00002 -0.00002 2.05468 R32 2.07681 0.00001 0.00001 0.00000 0.00001 2.07682 R33 2.07597 0.00000 -0.00002 0.00001 -0.00001 2.07597 R34 2.05945 -0.00003 0.00000 -0.00005 -0.00005 2.05940 A1 2.27845 0.00003 -0.00011 0.00016 0.00005 2.27850 A2 2.02075 -0.00002 0.00003 -0.00009 -0.00006 2.02069 A3 1.98348 -0.00001 0.00007 -0.00006 0.00001 1.98349 A4 2.33869 0.00006 -0.00003 0.00023 0.00020 2.33889 A5 1.99869 -0.00003 0.00002 -0.00011 -0.00009 1.99860 A6 1.94572 -0.00003 0.00001 -0.00012 -0.00011 1.94561 A7 1.82040 0.00001 -0.00011 0.00016 0.00005 1.82045 A8 1.91386 -0.00021 0.00023 -0.00032 -0.00009 1.91378 A9 2.16665 0.00021 -0.00008 0.00019 0.00011 2.16676 A10 1.85367 -0.00053 0.00007 0.00015 0.00022 1.85390 A11 1.73444 0.00046 -0.00039 0.00045 0.00006 1.73450 A12 1.93673 -0.00001 0.00018 -0.00044 -0.00027 1.93646 A13 1.93844 0.00001 0.00006 -0.00002 0.00004 1.93848 A14 1.94741 -0.00001 -0.00001 0.00002 0.00002 1.94743 A15 1.93683 -0.00001 -0.00001 -0.00011 -0.00013 1.93670 A16 1.87750 0.00000 -0.00001 0.00008 0.00007 1.87757 A17 1.87265 0.00000 -0.00003 0.00008 0.00005 1.87270 A18 1.88805 0.00001 0.00000 -0.00004 -0.00004 1.88801 A19 1.99533 -0.00002 0.00038 -0.00043 -0.00005 1.99528 A20 1.95311 0.00002 -0.00015 -0.00010 -0.00025 1.95286 A21 1.82345 0.00000 -0.00020 0.00015 -0.00004 1.82340 A22 1.93857 0.00001 -0.00018 0.00051 0.00033 1.93889 A23 1.87148 0.00002 0.00005 -0.00004 0.00001 1.87149 A24 1.87207 -0.00002 0.00010 -0.00010 0.00000 1.87206 A25 1.92126 0.00001 -0.00004 0.00005 0.00001 1.92127 A26 1.97499 -0.00001 -0.00013 0.00023 0.00011 1.97510 A27 1.94499 -0.00001 0.00019 -0.00034 -0.00015 1.94484 A28 1.87115 0.00001 -0.00007 0.00008 0.00001 1.87116 A29 1.87657 0.00000 -0.00003 0.00007 0.00004 1.87661 A30 1.87055 0.00000 0.00007 -0.00008 -0.00001 1.87054 A31 1.92337 0.00001 0.00003 0.00016 0.00019 1.92356 A32 1.93904 -0.00002 0.00006 -0.00038 -0.00031 1.93873 A33 1.96487 0.00002 -0.00011 0.00018 0.00006 1.96493 A34 1.87398 0.00000 0.00004 -0.00013 -0.00009 1.87389 A35 1.88451 0.00000 -0.00001 0.00013 0.00012 1.88463 A36 1.87466 0.00000 0.00000 0.00003 0.00003 1.87469 A37 2.10019 0.00001 -0.00002 -0.00002 -0.00004 2.10015 A38 2.13953 -0.00001 0.00002 0.00003 0.00005 2.13959 A39 2.04346 0.00000 0.00000 -0.00001 -0.00001 2.04345 A40 2.12456 -0.00001 0.00000 0.00001 0.00001 2.12457 A41 2.09140 -0.00001 0.00000 -0.00004 -0.00004 2.09136 A42 2.06722 0.00002 0.00001 0.00003 0.00004 2.06726 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09368 0.00001 0.00000 0.00004 0.00004 2.09371 A45 2.09586 -0.00001 0.00000 -0.00004 -0.00004 2.09582 A46 2.08657 0.00000 0.00000 0.00000 0.00000 2.08657 A47 2.09801 -0.00001 -0.00001 -0.00003 -0.00003 2.09797 A48 2.09861 0.00001 0.00001 0.00002 0.00003 2.09864 A49 2.09544 -0.00001 0.00000 -0.00001 -0.00001 2.09543 A50 2.09553 0.00001 0.00002 0.00001 0.00003 2.09555 A51 2.09222 0.00000 -0.00002 0.00000 -0.00002 2.09220 A52 2.12269 0.00000 0.00000 0.00001 0.00001 2.12271 A53 2.09142 0.00001 0.00001 0.00003 0.00004 2.09146 A54 2.06907 -0.00001 -0.00001 -0.00005 -0.00006 2.06902 A55 1.94064 0.00000 0.00013 -0.00004 0.00009 1.94073 A56 1.92281 -0.00002 -0.00006 0.00001 -0.00005 1.92276 A57 1.97698 0.00000 -0.00014 0.00010 -0.00004 1.97694 A58 1.85660 0.00000 0.00001 -0.00002 -0.00001 1.85659 A59 1.88454 0.00001 0.00007 -0.00002 0.00005 1.88459 A60 1.87716 0.00000 -0.00001 -0.00003 -0.00004 1.87712 D1 -0.03216 0.00035 -0.00093 0.00062 -0.00032 -0.03248 D2 3.09415 -0.00044 -0.00040 0.00053 0.00013 3.09428 D3 -3.13695 0.00037 -0.00053 0.00021 -0.00032 -3.13727 D4 -0.01064 -0.00042 0.00000 0.00012 0.00013 -0.01051 D5 2.07166 0.00001 -0.00153 0.00002 -0.00151 2.07015 D6 -2.15763 0.00000 -0.00148 -0.00002 -0.00150 -2.15913 D7 -0.05428 -0.00001 -0.00162 0.00001 -0.00162 -0.05590 D8 -1.10611 -0.00001 -0.00193 0.00041 -0.00151 -1.10762 D9 0.94779 -0.00001 -0.00187 0.00037 -0.00150 0.94629 D10 3.05113 -0.00003 -0.00202 0.00041 -0.00162 3.04952 D11 -2.44346 -0.00155 0.00000 0.00000 0.00000 -2.44346 D12 1.86076 -0.00085 -0.00013 -0.00011 -0.00024 1.86052 D13 -0.48722 -0.00081 -0.00065 0.00084 0.00019 -0.48703 D14 0.71307 -0.00077 -0.00052 0.00008 -0.00044 0.71264 D15 -1.26589 -0.00008 -0.00065 -0.00003 -0.00068 -1.26657 D16 2.66932 -0.00004 -0.00117 0.00092 -0.00025 2.66907 D17 0.88419 -0.00015 0.00019 -0.00052 -0.00033 0.88386 D18 2.97887 -0.00015 0.00022 -0.00042 -0.00020 2.97867 D19 -1.19733 -0.00015 0.00021 -0.00054 -0.00033 -1.19766 D20 -1.07314 0.00021 0.00018 -0.00064 -0.00046 -1.07360 D21 1.02153 0.00021 0.00020 -0.00053 -0.00033 1.02120 D22 3.12852 0.00020 0.00019 -0.00065 -0.00046 3.12805 D23 -2.94137 -0.00006 0.00051 -0.00104 -0.00053 -2.94190 D24 -0.84670 -0.00006 0.00054 -0.00094 -0.00041 -0.84710 D25 1.26029 -0.00006 0.00052 -0.00106 -0.00053 1.25975 D26 1.54112 -0.00023 0.00013 -0.00199 -0.00187 1.53926 D27 -0.68198 -0.00024 0.00019 -0.00225 -0.00206 -0.68404 D28 -2.70184 -0.00022 0.00025 -0.00216 -0.00191 -2.70375 D29 -2.74392 0.00026 -0.00037 -0.00132 -0.00169 -2.74562 D30 1.31616 0.00025 -0.00031 -0.00157 -0.00188 1.31427 D31 -0.70370 0.00027 -0.00025 -0.00149 -0.00174 -0.70544 D32 -0.79817 -0.00012 -0.00041 -0.00109 -0.00150 -0.79967 D33 -3.02128 -0.00012 -0.00035 -0.00134 -0.00169 -3.02297 D34 1.24205 -0.00011 -0.00029 -0.00125 -0.00154 1.24051 D35 2.99337 -0.00001 -0.00174 0.00077 -0.00097 2.99241 D36 -1.19660 0.00000 -0.00194 0.00107 -0.00087 -1.19747 D37 0.91289 -0.00001 -0.00179 0.00087 -0.00092 0.91197 D38 -1.05927 0.00000 -0.00179 0.00072 -0.00107 -1.06034 D39 1.03395 0.00001 -0.00199 0.00101 -0.00098 1.03297 D40 -3.13975 0.00000 -0.00184 0.00082 -0.00102 -3.14077 D41 0.98099 -0.00001 -0.00173 0.00085 -0.00089 0.98010 D42 3.07421 0.00000 -0.00193 0.00114 -0.00079 3.07342 D43 -1.09949 -0.00001 -0.00179 0.00095 -0.00084 -1.10033 D44 -2.98872 0.00000 0.00163 -0.00844 -0.00681 -2.99553 D45 -0.91389 -0.00001 0.00174 -0.00873 -0.00699 -0.92089 D46 1.18951 -0.00001 0.00170 -0.00884 -0.00713 1.18238 D47 1.04122 0.00001 0.00139 -0.00820 -0.00680 1.03442 D48 3.11605 0.00000 0.00150 -0.00849 -0.00699 3.10907 D49 -1.06373 0.00000 0.00147 -0.00859 -0.00713 -1.07086 D50 -0.99868 0.00000 0.00138 -0.00837 -0.00699 -1.00567 D51 1.07615 -0.00001 0.00149 -0.00866 -0.00718 1.06897 D52 -3.10363 -0.00002 0.00145 -0.00877 -0.00732 -3.11095 D53 1.16945 0.00001 0.00030 -0.00175 -0.00146 1.16800 D54 -1.97196 0.00001 0.00049 -0.00186 -0.00137 -1.97333 D55 -2.98971 -0.00001 0.00065 -0.00219 -0.00153 -2.99125 D56 0.15206 -0.00001 0.00084 -0.00229 -0.00145 0.15062 D57 -0.90622 -0.00001 0.00052 -0.00167 -0.00115 -0.90736 D58 2.23556 0.00000 0.00071 -0.00177 -0.00106 2.23450 D59 -3.13977 0.00000 0.00015 -0.00005 0.00010 -3.13967 D60 0.00575 0.00000 0.00014 -0.00013 0.00001 0.00577 D61 0.00165 0.00000 -0.00003 0.00005 0.00002 0.00167 D62 -3.13601 0.00000 -0.00004 -0.00003 -0.00007 -3.13608 D63 3.13935 0.00000 -0.00017 0.00007 -0.00010 3.13925 D64 -0.00397 0.00000 -0.00013 0.00013 -0.00001 -0.00398 D65 -0.00207 0.00000 0.00002 -0.00003 -0.00001 -0.00208 D66 3.13780 0.00000 0.00005 0.00002 0.00008 3.13788 D67 -0.00041 0.00000 0.00002 0.00000 0.00001 -0.00039 D68 -3.13984 0.00000 0.00000 -0.00005 -0.00005 -3.13989 D69 3.13730 0.00000 0.00002 0.00008 0.00010 3.13740 D70 -0.00213 0.00000 0.00001 0.00003 0.00004 -0.00209 D71 -0.00048 0.00000 0.00001 -0.00007 -0.00006 -0.00053 D72 -3.14082 0.00000 -0.00003 0.00003 0.00000 -3.14082 D73 3.13895 0.00000 0.00003 -0.00002 0.00001 3.13895 D74 -0.00140 0.00000 -0.00001 0.00008 0.00006 -0.00133 D75 0.00006 0.00000 -0.00002 0.00009 0.00006 0.00013 D76 -3.14058 0.00000 -0.00003 0.00002 -0.00001 -3.14059 D77 3.14041 0.00000 0.00002 -0.00001 0.00000 3.14041 D78 -0.00024 0.00000 0.00001 -0.00008 -0.00007 -0.00030 D79 0.00126 0.00000 0.00001 -0.00004 -0.00003 0.00123 D80 -3.13863 0.00000 -0.00003 -0.00009 -0.00012 -3.13875 D81 -3.14128 0.00000 0.00001 0.00003 0.00004 -3.14124 D82 0.00201 0.00000 -0.00002 -0.00003 -0.00005 0.00197 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013222 0.001800 NO RMS Displacement 0.002700 0.001200 NO Predicted change in Energy=-4.992193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467655 0.474013 -0.247799 2 6 0 1.665794 0.342022 0.336643 3 6 0 2.139317 0.320236 1.779471 4 1 0 3.079812 0.897549 1.766534 5 6 0 2.524958 -1.126783 2.179762 6 1 0 3.208503 -1.570709 1.444450 7 1 0 3.024088 -1.155809 3.155566 8 1 0 1.638623 -1.769087 2.229987 9 14 0 1.240073 1.217888 3.225413 10 6 0 -0.111179 0.184086 4.067696 11 1 0 -0.470280 0.696059 4.968804 12 1 0 -0.980875 0.008123 3.426916 13 1 0 0.268438 -0.797382 4.374872 14 6 0 0.574051 2.912492 2.699807 15 1 0 0.201388 3.460665 3.573373 16 1 0 1.362861 3.521904 2.243088 17 1 0 -0.242174 2.836802 1.975109 18 6 0 2.603777 1.523019 4.517250 19 6 0 3.658188 2.415435 4.241300 20 6 0 4.674091 2.659151 5.165914 21 6 0 4.661602 2.010841 6.402698 22 6 0 3.628961 1.122560 6.703454 23 6 0 2.615933 0.885583 5.771022 24 1 0 1.821626 0.190538 6.032146 25 1 0 3.610468 0.613898 7.664324 26 1 0 5.450780 2.198296 7.126445 27 1 0 5.473533 3.355118 4.923442 28 1 0 3.690082 2.937299 3.286074 29 6 0 -0.900745 0.619220 0.352945 30 1 0 -1.361226 1.575005 0.066155 31 1 0 -1.565435 -0.170155 -0.023746 32 1 0 -0.901943 0.558338 1.441031 33 1 0 0.465698 0.442622 -1.338683 34 1 0 2.498141 0.207806 -0.360006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339601 0.000000 3 C 2.632096 1.518700 0.000000 4 H 3.325701 2.086299 1.103625 0.000000 5 C 3.562036 2.508513 1.550102 2.139285 0.000000 6 H 3.815343 2.695501 2.197970 2.492508 1.097719 7 H 4.557912 3.469118 2.203444 2.479676 1.096433 8 H 3.541481 2.835889 2.195206 3.066392 1.095749 9 Si 3.634994 3.048503 1.924881 2.369723 2.870854 10 C 4.363784 4.135618 3.212358 3.998350 3.497412 11 H 5.304901 5.113225 4.138005 4.785215 4.480286 12 H 3.977288 4.082417 3.542187 4.476285 3.890279 13 H 4.798461 4.422458 3.389006 4.192856 3.165264 14 C 3.826994 3.658383 3.164944 3.348109 4.515776 15 H 4.857195 4.727244 4.103163 4.256708 5.327834 16 H 4.036775 3.719939 3.326935 3.172107 4.792157 17 H 3.320835 3.542434 3.470285 3.852246 4.838276 18 C 5.326268 4.444327 3.026193 2.860815 3.534334 19 C 5.839574 4.849229 3.571754 2.960230 4.252230 20 C 7.195639 6.143354 4.833590 4.147379 5.279126 21 C 8.011251 6.968274 5.531210 5.023494 5.678302 22 C 7.663836 6.708169 5.206569 4.972461 5.171281 23 C 6.403960 5.543527 4.059465 4.031284 4.117651 24 H 6.430499 5.699648 4.266497 4.503148 4.131692 25 H 8.514607 7.586210 6.073057 5.928405 5.855658 26 H 9.065549 7.992076 6.563766 6.003506 6.639749 27 H 7.752504 6.679547 5.496550 4.662147 6.025721 28 H 5.379598 4.419542 3.394664 2.615724 4.370149 29 C 1.501498 2.581516 3.371401 4.233265 4.256904 30 H 2.157673 3.279674 4.094350 4.803442 5.183572 31 H 2.144436 3.291359 4.149369 5.091504 4.743617 32 H 2.176018 2.803522 3.069282 4.009412 3.889602 33 H 1.091337 2.063267 3.541027 4.084474 4.368414 34 H 2.050934 1.093680 2.172270 2.310034 2.869193 6 7 8 9 10 6 H 0.000000 7 H 1.770330 0.000000 8 H 1.766620 1.775477 0.000000 9 Si 3.850042 2.970190 3.173600 0.000000 10 C 4.580504 3.529475 3.202166 1.898439 0.000000 11 H 5.576088 4.350615 4.245649 2.497403 1.096843 12 H 4.896302 4.179485 3.384211 2.537074 1.094502 13 H 4.222487 3.034598 2.724363 2.515282 1.096241 14 C 5.349332 4.770899 4.824027 1.895133 3.128076 15 H 6.236167 5.427157 5.587543 2.495995 3.328366 16 H 5.475300 5.047107 5.298188 2.507693 4.079585 17 H 5.622715 5.291776 4.981624 2.526104 3.381270 18 C 4.402153 3.034299 4.123234 1.903060 3.060363 19 C 4.890187 3.786117 5.063027 2.883301 4.383741 20 C 5.821422 4.617134 6.119070 4.199436 5.498257 21 C 6.286749 4.822136 6.390444 4.736113 5.618603 22 C 5.923479 4.259618 5.686385 4.220502 4.670823 23 C 5.010363 3.342826 4.532256 2.912652 3.290981 24 H 5.106112 3.396068 4.281360 3.044898 2.755874 25 H 6.604614 4.878997 6.252905 5.068284 5.193373 26 H 7.177623 5.736440 7.365323 5.823170 6.659458 27 H 6.441857 5.428963 6.943970 5.037185 6.478947 28 H 4.893427 4.148990 5.241553 2.993759 4.758224 29 C 4.782582 5.139039 3.959253 3.632159 3.822582 30 H 5.716436 6.019367 4.986403 4.107944 4.416969 31 H 5.187257 5.669502 4.231062 4.511604 4.356632 32 H 4.629105 4.614287 3.534662 2.864831 2.768527 33 H 4.395715 5.412820 4.359222 4.693791 5.443213 34 H 2.631309 3.807271 3.369709 3.931696 5.139422 11 12 13 14 15 11 H 0.000000 12 H 1.763912 0.000000 13 H 1.768849 1.763021 0.000000 14 C 3.339393 3.373699 4.081962 0.000000 15 H 3.168818 3.652292 4.333343 1.096580 0.000000 16 H 4.333051 4.386480 4.939483 1.096447 1.767040 17 H 3.687414 3.264176 4.384847 1.094140 1.772118 18 C 3.215212 4.041469 3.295200 3.058353 3.227514 19 C 4.530978 5.289545 4.672306 3.483557 3.672615 20 C 5.509730 6.483109 5.655364 4.791262 4.814944 21 C 5.488252 6.686083 5.594469 5.588600 5.477279 22 C 4.471542 5.764396 4.516811 5.344672 5.197345 23 C 3.194399 4.381986 3.208168 4.208326 4.158214 24 H 2.576642 3.830733 2.476881 4.479951 4.400508 25 H 4.891327 6.277183 4.897078 6.256979 6.038360 26 H 6.478509 7.736251 6.588013 6.624778 6.463283 27 H 6.511648 7.423029 6.681108 5.398647 5.443284 28 H 5.016308 5.515229 5.180827 3.170800 3.539412 29 C 4.636524 3.135148 4.421498 3.597483 4.433921 30 H 5.059872 3.727533 5.181609 3.531330 4.277622 31 H 5.184134 3.504362 4.806698 4.636578 5.407751 32 H 3.556751 2.062208 3.437323 3.050429 3.766659 33 H 6.381589 4.999229 5.849892 4.735125 5.771199 34 H 6.119324 5.146280 5.329264 4.514411 5.597110 16 17 18 19 20 16 H 0.000000 17 H 1.765593 0.000000 18 C 3.272189 4.035833 0.000000 19 C 3.238155 4.530563 1.408665 0.000000 20 C 4.500166 5.863656 2.449032 1.395123 0.000000 21 C 5.519724 6.658286 2.833289 2.417059 1.396458 22 C 5.548596 6.346775 2.447622 2.781111 2.411936 23 C 4.578940 5.136632 1.406562 2.401414 2.783471 24 H 5.066105 5.265125 2.163833 3.395623 3.870524 25 H 6.549659 7.221587 3.426952 3.868450 3.399471 26 H 6.504629 7.704135 3.920373 3.403616 2.158545 27 H 4.910167 6.452181 3.428860 2.154948 1.087323 28 H 2.616398 4.146248 2.167035 1.088951 2.139962 29 C 4.137889 2.825384 5.517242 6.255362 7.642302 30 H 3.993758 2.547255 5.961225 6.582756 7.975460 31 H 5.229220 3.845546 6.392950 7.222335 8.594720 32 H 3.815148 2.431446 4.762752 5.664372 7.027113 33 H 4.807906 4.149023 6.326974 6.724597 8.058124 34 H 4.364424 4.457994 5.052581 5.233674 6.424923 21 22 23 24 25 21 C 0.000000 22 C 1.394935 0.000000 23 C 2.418673 1.397072 0.000000 24 H 3.393563 2.141442 1.087289 0.000000 25 H 2.155930 1.087360 2.155807 2.458290 0.000000 26 H 1.087085 2.157581 3.405399 4.289445 2.487244 27 H 2.157432 3.399295 3.870771 4.957843 4.300899 28 H 3.393452 3.869818 3.396807 4.310073 4.957177 29 C 8.335215 7.816683 6.464792 6.312559 8.591119 30 H 8.753067 8.316273 6.988463 6.902199 9.130917 31 H 9.210423 8.596980 7.223417 6.948101 9.301136 32 H 7.594796 6.967103 5.588503 5.350836 7.687282 33 H 8.943931 8.668594 7.440944 7.498748 9.537980 34 H 7.325685 7.211656 6.169502 6.427875 8.111230 26 27 28 29 30 26 H 0.000000 27 H 2.488369 0.000000 28 H 4.288897 2.456877 0.000000 29 C 9.418899 8.306985 5.920509 0.000000 30 H 9.830545 8.571812 6.143243 1.099007 0.000000 31 H 10.293788 9.297811 6.944900 1.098554 1.759365 32 H 8.681618 7.784334 5.490931 1.089788 1.770548 33 H 9.979571 8.530842 6.165099 2.181733 2.567783 34 H 8.290180 6.831790 4.707946 3.497140 4.116498 31 32 33 34 31 H 0.000000 32 H 1.765359 0.000000 33 H 2.496008 3.100104 0.000000 34 H 4.094945 3.863570 2.267989 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1762326 0.3334620 0.3260130 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7256027885 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000411 0.000220 0.000129 Rot= 1.000000 0.000019 -0.000009 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) = -796.929975679 A.U. after 7 cycles NFock= 7 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 -0.000274280 -0.002132986 0.000048919 2 6 0.000573423 0.003139892 -0.000161496 3 6 -0.001323006 0.000619510 0.000489506 4 1 0.000985270 -0.001632596 -0.000358290 5 6 -0.000006346 0.000002583 -0.000012968 6 1 -0.000003456 -0.000007475 0.000007440 7 1 0.000001256 0.000004148 0.000005613 8 1 0.000000705 -0.000000068 -0.000002836 9 14 0.000032058 -0.000033831 -0.000015434 10 6 -0.000028057 0.000034252 0.000019068 11 1 0.000005033 -0.000005020 -0.000000892 12 1 0.000001036 0.000000503 0.000000733 13 1 0.000005289 -0.000002542 0.000002068 14 6 -0.000026927 0.000014229 -0.000002555 15 1 0.000001288 0.000007021 -0.000001203 16 1 0.000012726 -0.000001380 0.000002023 17 1 0.000013215 -0.000001411 0.000001900 18 6 0.000001210 -0.000000782 0.000014012 19 6 0.000024350 0.000012935 -0.000003957 20 6 -0.000007748 -0.000003802 -0.000016312 21 6 -0.000009668 -0.000009882 0.000008819 22 6 0.000019887 0.000008644 0.000011484 23 6 -0.000011956 0.000002700 -0.000028563 24 1 -0.000004228 0.000000108 0.000004778 25 1 -0.000001107 -0.000000294 -0.000002520 26 1 0.000006453 0.000000335 -0.000005710 27 1 0.000005827 -0.000003067 0.000001202 28 1 -0.000004149 -0.000007262 -0.000001836 29 6 0.000004841 -0.000011439 0.000022638 30 1 -0.000004521 0.000007819 -0.000008937 31 1 0.000002197 0.000002182 -0.000003519 32 1 0.000006429 0.000004072 -0.000016741 33 1 -0.000000666 0.000001547 0.000001145 34 1 0.000003622 -0.000008643 0.000002421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139892 RMS 0.000453641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517688 RMS 0.000184075 Search for a local minimum. Step number 5 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 5 DE= -5.87D-07 DEPred=-4.99D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.26D-02 DXMaxT set to 7.47D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00043 0.00063 0.00183 0.00218 0.00271 Eigenvalues --- 0.00598 0.01287 0.01402 0.02009 0.02065 Eigenvalues --- 0.02090 0.02139 0.02167 0.02268 0.02365 Eigenvalues --- 0.02382 0.02433 0.02523 0.02808 0.02931 Eigenvalues --- 0.03258 0.03534 0.03756 0.04484 0.04735 Eigenvalues --- 0.04823 0.05157 0.05379 0.05412 0.05555 Eigenvalues --- 0.06811 0.07021 0.08061 0.09606 0.11730 Eigenvalues --- 0.12621 0.12715 0.12913 0.13554 0.13688 Eigenvalues --- 0.14131 0.14391 0.14660 0.15162 0.15204 Eigenvalues --- 0.15569 0.15756 0.15914 0.15994 0.16071 Eigenvalues --- 0.16153 0.16358 0.16468 0.16592 0.17029 Eigenvalues --- 0.17275 0.18629 0.18932 0.19780 0.20009 Eigenvalues --- 0.20182 0.21923 0.21993 0.23165 0.27803 Eigenvalues --- 0.29206 0.32620 0.33599 0.33718 0.33816 Eigenvalues --- 0.33913 0.33988 0.34039 0.34077 0.34125 Eigenvalues --- 0.34330 0.34377 0.34441 0.34579 0.34655 Eigenvalues --- 0.34751 0.34962 0.35099 0.35129 0.35137 Eigenvalues --- 0.35159 0.35239 0.36350 0.41480 0.41640 Eigenvalues --- 0.45474 0.45701 0.46402 0.46636 0.60620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.07879303D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31343 -0.25296 -0.07938 0.01891 Iteration 1 RMS(Cart)= 0.00179797 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 0.00000 0.00000 -0.00001 0.00000 2.53148 R2 2.83742 -0.00002 0.00000 -0.00005 -0.00005 2.83737 R3 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R4 2.86993 0.00003 0.00001 0.00007 0.00007 2.87000 R5 2.06676 0.00000 0.00001 0.00000 0.00001 2.06676 R6 2.08555 -0.00001 0.00000 -0.00001 -0.00001 2.08553 R7 2.92927 -0.00001 0.00004 -0.00002 0.00002 2.92929 R8 3.63750 0.00000 -0.00008 -0.00002 -0.00009 3.63741 R9 2.07439 0.00000 -0.00001 0.00001 0.00000 2.07439 R10 2.07196 0.00001 -0.00001 0.00002 0.00001 2.07197 R11 2.07067 0.00000 0.00001 -0.00003 -0.00001 2.07065 R12 3.58753 0.00001 0.00002 0.00006 0.00008 3.58761 R13 3.58128 0.00001 0.00000 0.00005 0.00005 3.58133 R14 3.59626 0.00000 0.00003 -0.00003 0.00000 3.59626 R15 2.07273 -0.00001 0.00000 -0.00002 -0.00002 2.07271 R16 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 R17 2.07160 0.00001 -0.00001 0.00003 0.00002 2.07161 R18 2.07224 0.00000 0.00000 0.00001 0.00002 2.07225 R19 2.07198 0.00000 0.00001 0.00001 0.00002 2.07201 R20 2.06762 -0.00001 0.00000 -0.00003 -0.00003 2.06760 R21 2.66199 0.00001 0.00000 0.00002 0.00002 2.66201 R22 2.65802 -0.00001 0.00000 -0.00003 -0.00003 2.65799 R23 2.63640 -0.00001 -0.00001 -0.00002 -0.00003 2.63637 R24 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R25 2.63892 0.00001 0.00001 0.00002 0.00003 2.63895 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63605 -0.00001 -0.00001 -0.00002 -0.00003 2.63602 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64008 0.00001 0.00001 0.00003 0.00004 2.64012 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05468 0.00001 -0.00001 0.00002 0.00001 2.05469 R32 2.07682 0.00001 0.00000 0.00002 0.00002 2.07685 R33 2.07597 0.00000 0.00001 0.00001 0.00001 2.07598 R34 2.05940 -0.00002 -0.00002 -0.00002 -0.00004 2.05936 A1 2.27850 0.00001 0.00009 -0.00007 0.00002 2.27852 A2 2.02069 -0.00001 -0.00005 0.00004 0.00000 2.02069 A3 1.98349 0.00000 -0.00004 0.00003 -0.00001 1.98348 A4 2.33889 0.00004 0.00012 -0.00001 0.00011 2.33900 A5 1.99860 -0.00002 -0.00006 0.00005 0.00000 1.99860 A6 1.94561 -0.00002 -0.00006 -0.00005 -0.00011 1.94551 A7 1.82045 -0.00001 0.00004 -0.00007 -0.00003 1.82042 A8 1.91378 -0.00019 -0.00013 -0.00009 -0.00023 1.91355 A9 2.16676 0.00019 0.00014 0.00008 0.00022 2.16698 A10 1.85390 -0.00055 0.00001 -0.00012 -0.00011 1.85379 A11 1.73450 0.00048 0.00015 0.00002 0.00017 1.73467 A12 1.93646 0.00000 -0.00016 0.00014 -0.00003 1.93644 A13 1.93848 0.00001 -0.00001 0.00004 0.00002 1.93850 A14 1.94743 -0.00001 0.00000 0.00000 0.00000 1.94743 A15 1.93670 0.00000 -0.00002 -0.00001 -0.00003 1.93667 A16 1.87757 0.00000 0.00002 -0.00004 -0.00002 1.87755 A17 1.87270 -0.00001 0.00003 -0.00005 -0.00003 1.87267 A18 1.88801 0.00001 -0.00001 0.00006 0.00005 1.88806 A19 1.99528 0.00001 -0.00016 0.00031 0.00015 1.99542 A20 1.95286 0.00000 0.00000 -0.00011 -0.00011 1.95275 A21 1.82340 -0.00001 0.00003 -0.00005 -0.00001 1.82339 A22 1.93889 -0.00001 0.00017 -0.00017 -0.00001 1.93889 A23 1.87149 0.00000 -0.00001 -0.00007 -0.00009 1.87140 A24 1.87206 0.00000 -0.00003 0.00010 0.00007 1.87213 A25 1.92127 0.00001 0.00003 -0.00005 -0.00002 1.92125 A26 1.97510 0.00000 0.00008 -0.00003 0.00004 1.97514 A27 1.94484 -0.00001 -0.00012 0.00005 -0.00007 1.94477 A28 1.87116 0.00000 0.00003 0.00002 0.00005 1.87122 A29 1.87661 0.00000 0.00002 -0.00003 0.00000 1.87661 A30 1.87054 0.00000 -0.00004 0.00003 0.00000 1.87054 A31 1.92356 0.00001 0.00004 0.00011 0.00014 1.92370 A32 1.93873 -0.00001 -0.00011 -0.00007 -0.00018 1.93855 A33 1.96493 0.00000 0.00007 -0.00012 -0.00005 1.96488 A34 1.87389 0.00000 -0.00004 -0.00002 -0.00007 1.87383 A35 1.88463 0.00000 0.00003 0.00006 0.00009 1.88472 A36 1.87469 0.00001 0.00001 0.00005 0.00006 1.87476 A37 2.10015 0.00001 0.00000 0.00007 0.00007 2.10022 A38 2.13959 -0.00001 0.00001 -0.00010 -0.00010 2.13949 A39 2.04345 0.00001 0.00000 0.00003 0.00003 2.04347 A40 2.12457 -0.00001 0.00000 -0.00003 -0.00003 2.12454 A41 2.09136 0.00000 -0.00001 -0.00003 -0.00004 2.09131 A42 2.06726 0.00001 0.00001 0.00006 0.00007 2.06733 A43 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A44 2.09371 0.00000 0.00001 0.00003 0.00004 2.09375 A45 2.09582 -0.00001 -0.00001 -0.00004 -0.00005 2.09577 A46 2.08657 0.00000 0.00000 0.00001 0.00001 2.08658 A47 2.09797 -0.00001 -0.00001 -0.00004 -0.00005 2.09793 A48 2.09864 0.00000 0.00001 0.00003 0.00003 2.09868 A49 2.09543 0.00000 0.00000 -0.00002 -0.00002 2.09541 A50 2.09555 0.00001 0.00000 0.00003 0.00004 2.09559 A51 2.09220 0.00000 0.00000 -0.00001 -0.00002 2.09219 A52 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09146 0.00000 0.00001 0.00000 0.00002 2.09148 A54 2.06902 0.00000 -0.00002 0.00000 -0.00002 2.06900 A55 1.94073 0.00000 -0.00003 -0.00002 -0.00005 1.94068 A56 1.92276 -0.00001 0.00001 -0.00003 -0.00002 1.92274 A57 1.97694 -0.00001 0.00005 -0.00004 0.00001 1.97695 A58 1.85659 0.00000 -0.00001 -0.00002 -0.00003 1.85656 A59 1.88459 0.00001 -0.00002 0.00006 0.00004 1.88463 A60 1.87712 0.00001 0.00000 0.00005 0.00005 1.87717 D1 -0.03248 0.00039 0.00033 0.00011 0.00044 -0.03204 D2 3.09428 -0.00040 0.00021 -0.00012 0.00009 3.09437 D3 -3.13727 0.00039 0.00015 0.00012 0.00027 -3.13700 D4 -0.01051 -0.00040 0.00003 -0.00011 -0.00008 -0.01059 D5 2.07015 0.00000 0.00011 0.00115 0.00126 2.07140 D6 -2.15913 0.00000 0.00008 0.00110 0.00118 -2.15795 D7 -0.05590 0.00000 0.00012 0.00112 0.00124 -0.05466 D8 -1.10762 0.00000 0.00029 0.00113 0.00142 -1.10620 D9 0.94629 0.00000 0.00027 0.00108 0.00135 0.94763 D10 3.04952 0.00000 0.00030 0.00110 0.00141 3.05092 D11 -2.44346 -0.00152 0.00000 0.00000 0.00000 -2.44346 D12 1.86052 -0.00081 0.00002 0.00021 0.00024 1.86076 D13 -0.48703 -0.00078 0.00031 0.00001 0.00032 -0.48671 D14 0.71264 -0.00075 0.00012 0.00022 0.00034 0.71298 D15 -1.26657 -0.00004 0.00014 0.00044 0.00058 -1.26599 D16 2.66907 -0.00002 0.00042 0.00024 0.00066 2.66974 D17 0.88386 -0.00015 -0.00028 0.00073 0.00045 0.88432 D18 2.97867 -0.00015 -0.00026 0.00071 0.00045 2.97911 D19 -1.19766 -0.00015 -0.00029 0.00078 0.00049 -1.19717 D20 -1.07360 0.00022 -0.00027 0.00092 0.00065 -1.07296 D21 1.02120 0.00022 -0.00025 0.00089 0.00064 1.02184 D22 3.12805 0.00022 -0.00028 0.00097 0.00069 3.12874 D23 -2.94190 -0.00006 -0.00038 0.00089 0.00052 -2.94139 D24 -0.84710 -0.00007 -0.00036 0.00087 0.00051 -0.84659 D25 1.25975 -0.00006 -0.00039 0.00094 0.00055 1.26031 D26 1.53926 -0.00019 -0.00069 -0.00040 -0.00109 1.53817 D27 -0.68404 -0.00019 -0.00079 -0.00032 -0.00111 -0.68514 D28 -2.70375 -0.00019 -0.00077 -0.00036 -0.00112 -2.70487 D29 -2.74562 0.00028 -0.00045 -0.00043 -0.00088 -2.74650 D30 1.31427 0.00028 -0.00055 -0.00035 -0.00090 1.31337 D31 -0.70544 0.00028 -0.00053 -0.00039 -0.00092 -0.70635 D32 -0.79967 -0.00010 -0.00042 -0.00051 -0.00093 -0.80060 D33 -3.02297 -0.00010 -0.00052 -0.00043 -0.00095 -3.02392 D34 1.24051 -0.00010 -0.00049 -0.00047 -0.00097 1.23954 D35 2.99241 -0.00001 0.00020 -0.00122 -0.00101 2.99139 D36 -1.19747 0.00000 0.00031 -0.00124 -0.00093 -1.19840 D37 0.91197 0.00000 0.00023 -0.00118 -0.00095 0.91102 D38 -1.06034 0.00000 0.00022 -0.00127 -0.00105 -1.06139 D39 1.03297 0.00001 0.00033 -0.00129 -0.00097 1.03200 D40 -3.14077 0.00000 0.00025 -0.00123 -0.00099 3.14142 D41 0.98010 0.00000 0.00026 -0.00128 -0.00103 0.97908 D42 3.07342 0.00000 0.00037 -0.00131 -0.00094 3.07247 D43 -1.10033 0.00000 0.00029 -0.00125 -0.00096 -1.10129 D44 -2.99553 0.00000 -0.00260 -0.00283 -0.00543 -3.00096 D45 -0.92089 0.00000 -0.00270 -0.00283 -0.00553 -0.92642 D46 1.18238 0.00000 -0.00271 -0.00290 -0.00561 1.17677 D47 1.03442 -0.00001 -0.00252 -0.00301 -0.00553 1.02889 D48 3.10907 -0.00001 -0.00262 -0.00301 -0.00563 3.10343 D49 -1.07086 -0.00001 -0.00263 -0.00308 -0.00571 -1.07657 D50 -1.00567 0.00000 -0.00257 -0.00288 -0.00546 -1.01113 D51 1.06897 0.00000 -0.00268 -0.00289 -0.00556 1.06341 D52 -3.11095 0.00000 -0.00269 -0.00295 -0.00564 -3.11659 D53 1.16800 0.00000 -0.00046 0.00052 0.00007 1.16806 D54 -1.97333 0.00000 -0.00048 0.00080 0.00031 -1.97301 D55 -2.99125 0.00001 -0.00063 0.00082 0.00019 -2.99106 D56 0.15062 0.00001 -0.00066 0.00109 0.00043 0.15105 D57 -0.90736 0.00000 -0.00046 0.00063 0.00017 -0.90720 D58 2.23450 0.00000 -0.00049 0.00090 0.00042 2.23491 D59 -3.13967 0.00000 -0.00001 0.00022 0.00022 -3.13946 D60 0.00577 0.00000 -0.00004 0.00020 0.00017 0.00593 D61 0.00167 0.00000 0.00002 -0.00004 -0.00002 0.00165 D62 -3.13608 0.00000 -0.00001 -0.00006 -0.00007 -3.13615 D63 3.13925 0.00000 0.00001 -0.00025 -0.00024 3.13901 D64 -0.00398 0.00000 0.00003 -0.00026 -0.00023 -0.00421 D65 -0.00208 0.00000 -0.00001 0.00002 0.00000 -0.00208 D66 3.13788 0.00000 0.00000 0.00000 0.00001 3.13788 D67 -0.00039 0.00000 0.00000 0.00002 0.00002 -0.00038 D68 -3.13989 0.00000 -0.00001 0.00000 -0.00001 -3.13990 D69 3.13740 0.00000 0.00003 0.00003 0.00007 3.13747 D70 -0.00209 0.00000 0.00001 0.00002 0.00004 -0.00205 D71 -0.00053 0.00000 -0.00003 0.00002 0.00000 -0.00054 D72 -3.14082 0.00000 0.00001 -0.00006 -0.00005 -3.14087 D73 3.13895 0.00000 -0.00001 0.00004 0.00003 3.13898 D74 -0.00133 0.00000 0.00003 -0.00004 -0.00002 -0.00135 D75 0.00013 0.00000 0.00003 -0.00004 -0.00001 0.00011 D76 -3.14059 0.00000 0.00001 -0.00004 -0.00003 -3.14062 D77 3.14041 0.00000 -0.00001 0.00004 0.00003 3.14044 D78 -0.00030 0.00000 -0.00003 0.00004 0.00001 -0.00029 D79 0.00123 0.00000 -0.00001 0.00002 0.00001 0.00124 D80 -3.13875 0.00000 -0.00003 0.00004 0.00001 -3.13874 D81 -3.14124 0.00000 0.00001 0.00002 0.00003 -3.14121 D82 0.00197 0.00000 -0.00001 0.00003 0.00003 0.00199 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009607 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-9.953140D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466914 0.472780 -0.247718 2 6 0 1.665222 0.341655 0.336569 3 6 0 2.139204 0.320941 1.779303 4 1 0 3.079443 0.898640 1.765698 5 6 0 2.525818 -1.125742 2.179923 6 1 0 3.209732 -1.569361 1.444772 7 1 0 3.024893 -1.154223 3.155779 8 1 0 1.639914 -1.768629 2.230157 9 14 0 1.240060 1.218507 3.225297 10 6 0 -0.111432 0.184961 4.067606 11 1 0 -0.469651 0.696513 4.969290 12 1 0 -0.981602 0.009969 3.427203 13 1 0 0.267786 -0.796958 4.373861 14 6 0 0.574367 2.913270 2.699690 15 1 0 0.196625 3.459370 3.572383 16 1 0 1.364764 3.524517 2.248172 17 1 0 -0.238034 2.837858 1.970698 18 6 0 2.603767 1.523230 4.517223 19 6 0 3.658339 2.415562 4.241560 20 6 0 4.674311 2.658697 5.166225 21 6 0 4.661762 2.009869 6.402754 22 6 0 3.628991 1.121661 6.703206 23 6 0 2.615858 0.885272 5.770712 24 1 0 1.821431 0.190266 6.031599 25 1 0 3.610444 0.612572 7.663848 26 1 0 5.451056 2.196881 7.126492 27 1 0 5.473906 3.354591 4.924041 28 1 0 3.690258 2.937736 3.286511 29 6 0 -0.901363 0.618278 0.353176 30 1 0 -1.362605 1.573128 0.064451 31 1 0 -1.565611 -0.172362 -0.021657 32 1 0 -0.902154 0.559726 1.441366 33 1 0 0.464727 0.440452 -1.338575 34 1 0 2.497445 0.207015 -0.360154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339599 0.000000 3 C 2.632190 1.518740 0.000000 4 H 3.325734 2.086304 1.103617 0.000000 5 C 3.561993 2.508353 1.550115 2.139207 0.000000 6 H 3.815484 2.695480 2.197995 2.492188 1.097718 7 H 4.557870 3.469049 2.203460 2.479828 1.096440 8 H 3.541146 2.835422 2.195191 3.066316 1.095743 9 Si 3.635339 3.048668 1.924833 2.369825 2.870797 10 C 4.363410 4.135420 3.212505 3.998726 3.498054 11 H 5.305127 5.113288 4.138018 4.785386 4.480403 12 H 3.977114 4.082611 3.542840 4.476877 3.891984 13 H 4.796965 4.421424 3.388751 4.193207 3.165465 14 C 3.828152 3.658894 3.164806 3.347608 4.515743 15 H 4.856536 4.727306 4.103473 4.258179 5.327977 16 H 4.043352 3.724930 3.329038 3.173032 4.793496 17 H 3.318420 3.538896 3.467386 3.848148 4.836607 18 C 5.326748 4.444644 3.026140 2.861341 3.533567 19 C 5.840651 4.850006 3.571823 2.960754 4.251327 20 C 7.196610 6.144012 4.833540 4.147890 5.277878 21 C 8.011752 6.968558 5.531011 5.024028 5.676849 22 C 7.663884 6.708119 5.206288 4.973000 5.169903 23 C 6.403874 5.543387 4.059189 4.031777 4.116558 24 H 6.429957 5.699183 4.266155 4.503588 4.130792 25 H 8.514352 7.585928 6.072682 5.928910 5.854193 26 H 9.066045 7.992338 6.563532 6.004007 6.638176 27 H 7.753831 6.680476 5.496603 4.662648 6.024516 28 H 5.381145 4.420697 3.394858 2.616081 4.369475 29 C 1.501474 2.581502 3.371543 4.233278 4.257250 30 H 2.157626 3.279986 4.095285 4.804265 5.184491 31 H 2.144404 3.291021 4.148790 5.090993 4.742961 32 H 2.175985 2.803489 3.069378 4.009136 3.890663 33 H 1.091338 2.063263 3.541090 4.084505 4.368167 34 H 2.050934 1.093685 2.172232 2.310046 2.868630 6 7 8 9 10 6 H 0.000000 7 H 1.770324 0.000000 8 H 1.766597 1.775510 0.000000 9 Si 3.849945 2.969900 3.173825 0.000000 10 C 4.581161 3.530068 3.203116 1.898482 0.000000 11 H 5.576223 4.350388 4.246179 2.497419 1.096831 12 H 4.898122 4.181031 3.386544 2.537147 1.094502 13 H 4.222702 3.035292 2.724398 2.515276 1.096250 14 C 5.349201 4.770491 4.824524 1.895160 3.128128 15 H 6.236480 5.427513 5.587185 2.496136 3.325944 16 H 5.476947 5.046819 5.300323 2.507590 4.079477 17 H 5.620255 5.290351 4.981338 2.526079 3.383919 18 C 4.401281 3.033090 4.122623 1.903057 3.060298 19 C 4.889058 3.784645 5.062335 2.883367 4.383722 20 C 5.819852 4.615283 6.117947 4.199456 5.498152 21 C 6.284972 4.820132 6.388989 4.736089 5.618415 22 C 5.921867 4.257795 5.684924 4.220453 4.670606 23 C 5.009158 3.341366 4.531135 2.912559 3.290762 24 H 5.105159 3.395042 4.280324 3.044766 2.755586 25 H 6.602901 4.877204 6.251248 5.068196 5.193089 26 H 7.175657 5.734346 7.363706 5.823146 6.659270 27 H 6.440272 5.427137 6.942902 5.037265 6.478892 28 H 4.892528 4.147762 5.241151 2.993822 4.758228 29 C 4.783143 5.139244 3.959606 3.632499 3.822140 30 H 5.717236 6.020372 4.987258 4.109813 4.417883 31 H 5.187092 5.668587 4.230145 4.510988 4.354812 32 H 4.630403 4.615033 3.536318 2.864521 2.768181 33 H 4.395614 5.412638 4.358549 4.694191 5.442796 34 H 2.630707 3.806961 3.368715 3.931868 5.139240 11 12 13 14 15 11 H 0.000000 12 H 1.763935 0.000000 13 H 1.768843 1.763027 0.000000 14 C 3.339920 3.373347 4.081988 0.000000 15 H 3.166805 3.647967 4.331716 1.096589 0.000000 16 H 4.332109 4.387208 4.939338 1.096458 1.767012 17 H 3.691958 3.266688 4.386676 1.094126 1.772174 18 C 3.214610 4.041407 3.295547 3.058447 3.230433 19 C 4.530455 5.289528 4.672648 3.483670 3.677064 20 C 5.509019 6.483001 5.655692 4.791465 4.819863 21 C 5.487360 6.685885 5.594793 5.588883 5.481743 22 C 4.470579 5.764167 4.517150 5.344972 5.200776 23 C 3.193473 4.381770 3.208509 4.208519 4.160687 24 H 2.575624 3.830454 2.477200 4.480126 4.401679 25 H 4.890283 6.276877 4.897362 6.257302 6.041399 26 H 6.477607 7.736046 6.588348 6.625095 6.467969 27 H 6.511013 7.422978 6.681447 5.398887 5.448638 28 H 5.015942 5.515242 5.181080 3.170763 3.543911 29 C 4.636918 3.134665 4.419922 3.598735 4.431780 30 H 5.061943 3.727832 5.181360 3.534448 4.277230 31 H 5.183206 3.502706 4.803337 4.637495 5.404820 32 H 3.556967 2.062060 3.436404 3.050026 3.762510 33 H 6.381832 4.998982 5.848238 4.736500 5.770897 34 H 6.119333 5.146521 5.328249 4.514941 5.597896 16 17 18 19 20 16 H 0.000000 17 H 1.765631 0.000000 18 C 3.269384 4.035947 0.000000 19 C 3.234789 4.529555 1.408676 0.000000 20 C 4.496418 5.862987 2.449008 1.395105 0.000000 21 C 5.515878 6.658580 2.833265 2.417066 1.396474 22 C 5.545067 6.347900 2.447624 2.781141 2.411946 23 C 4.575930 5.137839 1.406545 2.401429 2.783464 24 H 5.063605 5.267072 2.163834 3.395646 3.870523 25 H 6.546148 7.223201 3.426944 3.868478 3.399494 26 H 6.500647 7.704467 3.920350 3.403600 2.158531 27 H 4.906547 6.451008 3.428860 2.154957 1.087324 28 H 2.613500 4.144010 2.167013 1.088946 2.139988 29 C 4.143979 2.825406 5.517623 6.256248 7.643095 30 H 4.001886 2.549113 5.963369 6.585424 7.978152 31 H 5.235086 3.846214 6.392197 7.222328 8.594512 32 H 3.818355 2.431281 4.762428 5.664213 7.026892 33 H 4.815212 4.146410 6.327580 6.725929 8.059381 34 H 4.369456 4.453881 5.052973 5.234609 6.425757 21 22 23 24 25 21 C 0.000000 22 C 1.394920 0.000000 23 C 2.418661 1.397091 0.000000 24 H 3.393552 2.141454 1.087295 0.000000 25 H 2.155937 1.087358 2.155813 2.458282 0.000000 26 H 1.087085 2.157589 3.405408 4.289461 2.487295 27 H 2.157416 3.399281 3.870765 4.957843 4.300894 28 H 3.393484 3.869844 3.396793 4.310060 4.957201 29 C 8.335604 7.816674 6.464660 6.311996 8.590831 30 H 8.755445 8.318228 6.990187 6.903422 9.132618 31 H 9.209526 8.595473 7.221828 6.945895 9.299175 32 H 7.594435 6.966635 5.587989 5.350201 7.686717 33 H 8.944627 8.668728 7.440913 7.498179 9.537755 34 H 7.326082 7.211659 6.169406 6.427424 8.110971 26 27 28 29 30 26 H 0.000000 27 H 2.488293 0.000000 28 H 4.288908 2.456964 0.000000 29 C 9.419291 8.308085 5.921767 0.000000 30 H 9.832978 8.574795 6.146157 1.099019 0.000000 31 H 10.292860 9.298071 6.945563 1.098561 1.759364 32 H 8.681256 7.784243 5.490878 1.089765 1.770563 33 H 9.980274 8.532552 6.167000 2.181707 2.567212 34 H 8.290552 6.832955 4.709332 3.497124 4.116618 31 32 33 34 31 H 0.000000 32 H 1.765380 0.000000 33 H 2.496414 3.100107 0.000000 34 H 4.094744 3.863568 2.267982 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1763334 0.3334556 0.3259916 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7206273350 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000305 0.000160 0.000078 Rot= 1.000000 0.000002 -0.000012 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) = -796.929975788 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 -0.000261350 -0.002115744 0.000050713 2 6 0.000581390 0.003130427 -0.000153235 3 6 -0.001314216 0.000592776 0.000455264 4 1 0.000984359 -0.001614746 -0.000348302 5 6 -0.000004796 0.000000595 -0.000000530 6 1 -0.000004044 -0.000005295 0.000004082 7 1 -0.000002228 0.000000624 0.000000194 8 1 -0.000002936 -0.000001575 0.000003428 9 14 0.000010699 -0.000015093 -0.000003915 10 6 -0.000009875 0.000021881 -0.000000798 11 1 0.000001152 0.000000781 0.000000401 12 1 0.000002048 0.000001756 0.000004384 13 1 0.000001186 -0.000001067 0.000003715 14 6 -0.000011002 0.000010455 -0.000000432 15 1 0.000004084 0.000002919 -0.000002662 16 1 0.000006671 -0.000001914 -0.000001666 17 1 0.000005200 -0.000001020 -0.000000261 18 6 0.000001404 0.000001130 0.000005034 19 6 0.000007096 0.000000422 -0.000003909 20 6 0.000001919 -0.000004196 -0.000004360 21 6 -0.000001151 -0.000001841 0.000000278 22 6 0.000005765 0.000003580 0.000003033 23 6 -0.000003457 0.000001624 -0.000008394 24 1 -0.000000023 0.000002726 0.000001718 25 1 0.000000417 0.000001282 -0.000000905 26 1 0.000003722 -0.000000764 -0.000003258 27 1 0.000003756 -0.000002415 -0.000002116 28 1 -0.000000383 -0.000003168 -0.000001484 29 6 -0.000005596 -0.000007955 0.000007958 30 1 -0.000000465 0.000002551 -0.000001498 31 1 -0.000001981 0.000003391 0.000000766 32 1 0.000002206 0.000004820 -0.000006859 33 1 0.000000018 -0.000001498 0.000001281 34 1 0.000000409 -0.000005450 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130427 RMS 0.000450423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502083 RMS 0.000182060 Search for a local minimum. Step number 6 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 5 6 DE= -1.09D-07 DEPred=-9.95D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.77D-02 DXMaxT set to 7.47D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00040 0.00064 0.00181 0.00217 0.00277 Eigenvalues --- 0.00627 0.01285 0.01392 0.02009 0.02055 Eigenvalues --- 0.02091 0.02139 0.02167 0.02268 0.02369 Eigenvalues --- 0.02382 0.02442 0.02530 0.02805 0.02950 Eigenvalues --- 0.03233 0.03536 0.03758 0.04458 0.04714 Eigenvalues --- 0.04794 0.05155 0.05379 0.05412 0.05551 Eigenvalues --- 0.06820 0.07033 0.08029 0.09599 0.11715 Eigenvalues --- 0.12596 0.12752 0.12911 0.13566 0.13698 Eigenvalues --- 0.14142 0.14421 0.14666 0.15139 0.15248 Eigenvalues --- 0.15505 0.15745 0.15913 0.15995 0.16072 Eigenvalues --- 0.16147 0.16364 0.16472 0.16622 0.17000 Eigenvalues --- 0.17192 0.18598 0.18978 0.19781 0.19999 Eigenvalues --- 0.20180 0.21920 0.21993 0.23150 0.27760 Eigenvalues --- 0.29224 0.32602 0.33588 0.33721 0.33816 Eigenvalues --- 0.33896 0.33983 0.34039 0.34073 0.34125 Eigenvalues --- 0.34332 0.34390 0.34440 0.34568 0.34658 Eigenvalues --- 0.34751 0.34953 0.35095 0.35128 0.35137 Eigenvalues --- 0.35159 0.35237 0.36293 0.41481 0.41640 Eigenvalues --- 0.45155 0.45578 0.45762 0.46616 0.60488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.87475670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08052 -0.08866 0.00413 0.00168 0.00233 Iteration 1 RMS(Cart)= 0.00022342 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 0.00000 0.00000 0.00000 0.00000 2.53148 R2 2.83737 0.00000 -0.00001 0.00001 0.00000 2.83737 R3 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R4 2.87000 0.00001 0.00000 0.00003 0.00004 2.87004 R5 2.06676 0.00000 0.00000 0.00000 0.00000 2.06677 R6 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 R7 2.92929 0.00000 0.00000 -0.00002 -0.00002 2.92928 R8 3.63741 0.00000 -0.00001 -0.00001 -0.00002 3.63739 R9 2.07439 0.00000 0.00000 0.00000 0.00000 2.07438 R10 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R11 2.07065 0.00000 0.00000 0.00000 0.00000 2.07066 R12 3.58761 0.00000 0.00001 -0.00002 -0.00002 3.58759 R13 3.58133 0.00001 0.00000 0.00003 0.00004 3.58137 R14 3.59626 0.00000 0.00000 0.00001 0.00001 3.59626 R15 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 R16 2.06831 0.00000 0.00000 -0.00001 -0.00001 2.06830 R17 2.07161 0.00001 0.00000 0.00001 0.00002 2.07163 R18 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R19 2.07201 0.00000 0.00000 0.00000 0.00001 2.07201 R20 2.06760 0.00000 0.00000 -0.00001 -0.00001 2.06759 R21 2.66201 0.00000 0.00000 0.00000 0.00000 2.66202 R22 2.65799 0.00000 0.00000 -0.00001 -0.00001 2.65797 R23 2.63637 0.00000 0.00000 0.00000 -0.00001 2.63636 R24 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R25 2.63895 0.00000 0.00000 0.00000 0.00000 2.63896 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63602 0.00000 0.00000 0.00000 -0.00001 2.63601 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64012 0.00000 0.00000 0.00001 0.00001 2.64013 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R32 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 R33 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 R34 2.05936 -0.00001 0.00000 -0.00001 -0.00002 2.05934 A1 2.27852 0.00001 0.00001 -0.00001 0.00000 2.27852 A2 2.02069 -0.00001 0.00000 -0.00001 -0.00002 2.02067 A3 1.98348 0.00000 0.00000 0.00002 0.00002 1.98350 A4 2.33900 0.00002 0.00001 0.00005 0.00007 2.33907 A5 1.99860 -0.00002 0.00000 -0.00001 -0.00001 1.99859 A6 1.94551 -0.00001 -0.00001 -0.00004 -0.00006 1.94545 A7 1.82042 -0.00001 -0.00001 -0.00003 -0.00004 1.82038 A8 1.91355 -0.00017 -0.00002 0.00007 0.00006 1.91360 A9 2.16698 0.00017 0.00003 -0.00006 -0.00003 2.16695 A10 1.85379 -0.00054 -0.00002 0.00004 0.00003 1.85382 A11 1.73467 0.00048 0.00001 -0.00003 -0.00002 1.73465 A12 1.93644 0.00000 0.00000 0.00000 0.00000 1.93644 A13 1.93850 0.00000 0.00000 0.00003 0.00003 1.93853 A14 1.94743 0.00000 0.00000 -0.00004 -0.00004 1.94739 A15 1.93667 0.00000 0.00000 0.00002 0.00002 1.93669 A16 1.87755 0.00000 0.00000 -0.00001 -0.00001 1.87754 A17 1.87267 0.00000 0.00000 0.00000 0.00000 1.87267 A18 1.88806 0.00000 0.00000 0.00000 0.00000 1.88806 A19 1.99542 0.00000 0.00002 0.00002 0.00003 1.99545 A20 1.95275 0.00000 0.00000 0.00001 0.00000 1.95276 A21 1.82339 0.00000 -0.00001 0.00002 0.00002 1.82341 A22 1.93889 0.00000 -0.00001 -0.00004 -0.00004 1.93884 A23 1.87140 0.00000 -0.00001 0.00001 0.00000 1.87141 A24 1.87213 0.00000 0.00001 -0.00001 -0.00001 1.87212 A25 1.92125 0.00000 0.00000 0.00003 0.00003 1.92128 A26 1.97514 0.00000 0.00000 0.00003 0.00003 1.97517 A27 1.94477 0.00000 0.00000 -0.00005 -0.00005 1.94472 A28 1.87122 0.00000 0.00000 0.00002 0.00002 1.87124 A29 1.87661 0.00000 0.00000 -0.00001 -0.00001 1.87659 A30 1.87054 0.00000 0.00000 -0.00002 -0.00002 1.87052 A31 1.92370 0.00000 0.00001 0.00001 0.00002 1.92372 A32 1.93855 -0.00001 -0.00001 -0.00004 -0.00005 1.93850 A33 1.96488 0.00000 0.00000 -0.00002 -0.00002 1.96486 A34 1.87383 0.00000 0.00000 0.00000 0.00000 1.87382 A35 1.88472 0.00000 0.00000 0.00003 0.00003 1.88475 A36 1.87476 0.00000 0.00001 0.00001 0.00002 1.87478 A37 2.10022 0.00000 0.00001 -0.00002 -0.00001 2.10021 A38 2.13949 0.00000 -0.00001 0.00002 0.00001 2.13949 A39 2.04347 0.00000 0.00000 0.00000 0.00001 2.04348 A40 2.12454 0.00000 0.00000 0.00000 0.00000 2.12453 A41 2.09131 0.00000 0.00000 -0.00001 -0.00002 2.09130 A42 2.06733 0.00000 0.00001 0.00001 0.00002 2.06735 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09375 0.00000 0.00000 0.00001 0.00001 2.09376 A45 2.09577 0.00000 0.00000 -0.00001 -0.00001 2.09576 A46 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A47 2.09793 0.00000 0.00000 -0.00001 -0.00001 2.09791 A48 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A49 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A50 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A51 2.09219 0.00000 0.00000 0.00000 -0.00001 2.09218 A52 2.12271 0.00000 0.00000 0.00000 0.00000 2.12270 A53 2.09148 0.00000 0.00000 0.00001 0.00001 2.09149 A54 2.06900 0.00000 0.00000 -0.00001 -0.00001 2.06899 A55 1.94068 0.00000 -0.00001 0.00000 -0.00001 1.94067 A56 1.92274 0.00000 0.00000 0.00001 0.00001 1.92274 A57 1.97695 0.00000 0.00000 -0.00003 -0.00002 1.97693 A58 1.85656 0.00000 0.00000 -0.00001 -0.00001 1.85655 A59 1.88463 0.00000 0.00000 0.00001 0.00001 1.88464 A60 1.87717 0.00000 0.00001 0.00003 0.00003 1.87720 D1 -0.03204 0.00039 0.00004 -0.00015 -0.00011 -0.03215 D2 3.09437 -0.00039 0.00001 -0.00006 -0.00005 3.09432 D3 -3.13700 0.00039 0.00003 -0.00009 -0.00006 -3.13706 D4 -0.01059 -0.00039 -0.00001 0.00001 0.00000 -0.01059 D5 2.07140 0.00000 0.00010 0.00027 0.00038 2.07178 D6 -2.15795 0.00000 0.00009 0.00027 0.00036 -2.15759 D7 -0.05466 0.00000 0.00010 0.00029 0.00039 -0.05427 D8 -1.10620 0.00000 0.00012 0.00021 0.00033 -1.10587 D9 0.94763 0.00000 0.00011 0.00020 0.00031 0.94795 D10 3.05092 0.00000 0.00012 0.00022 0.00034 3.05126 D11 -2.44346 -0.00150 0.00000 0.00000 0.00000 -2.44346 D12 1.86076 -0.00081 0.00003 -0.00007 -0.00004 1.86072 D13 -0.48671 -0.00078 0.00002 -0.00010 -0.00008 -0.48678 D14 0.71298 -0.00074 0.00004 -0.00010 -0.00006 0.71292 D15 -1.26599 -0.00004 0.00007 -0.00016 -0.00009 -1.26608 D16 2.66974 -0.00002 0.00006 -0.00019 -0.00013 2.66960 D17 0.88432 -0.00014 0.00002 -0.00016 -0.00014 0.88418 D18 2.97911 -0.00014 0.00002 -0.00018 -0.00016 2.97896 D19 -1.19717 -0.00014 0.00002 -0.00019 -0.00017 -1.19734 D20 -1.07296 0.00021 0.00005 -0.00018 -0.00014 -1.07309 D21 1.02184 0.00021 0.00004 -0.00020 -0.00015 1.02169 D22 3.12874 0.00021 0.00005 -0.00022 -0.00017 3.12857 D23 -2.94139 -0.00007 0.00005 -0.00017 -0.00012 -2.94151 D24 -0.84659 -0.00007 0.00004 -0.00019 -0.00014 -0.84673 D25 1.26031 -0.00007 0.00005 -0.00020 -0.00016 1.26015 D26 1.53817 -0.00018 -0.00008 0.00013 0.00005 1.53822 D27 -0.68514 -0.00018 -0.00008 0.00016 0.00008 -0.68506 D28 -2.70487 -0.00018 -0.00009 0.00016 0.00008 -2.70479 D29 -2.74650 0.00028 -0.00007 0.00004 -0.00003 -2.74653 D30 1.31337 0.00028 -0.00007 0.00007 0.00000 1.31337 D31 -0.70635 0.00028 -0.00008 0.00007 0.00000 -0.70636 D32 -0.80060 -0.00010 -0.00008 0.00007 -0.00001 -0.80062 D33 -3.02392 -0.00010 -0.00009 0.00010 0.00002 -3.02390 D34 1.23954 -0.00010 -0.00009 0.00011 0.00002 1.23956 D35 2.99139 0.00000 -0.00012 0.00032 0.00020 2.99160 D36 -1.19840 0.00000 -0.00011 0.00039 0.00027 -1.19813 D37 0.91102 0.00000 -0.00011 0.00034 0.00023 0.91125 D38 -1.06139 0.00000 -0.00011 0.00031 0.00020 -1.06119 D39 1.03200 0.00000 -0.00011 0.00037 0.00027 1.03227 D40 3.14142 0.00000 -0.00011 0.00033 0.00022 -3.14154 D41 0.97908 0.00000 -0.00011 0.00028 0.00016 0.97924 D42 3.07247 0.00000 -0.00011 0.00034 0.00023 3.07271 D43 -1.10129 0.00000 -0.00011 0.00030 0.00019 -1.10110 D44 -3.00096 0.00000 -0.00034 -0.00031 -0.00065 -3.00161 D45 -0.92642 0.00000 -0.00035 -0.00032 -0.00067 -0.92709 D46 1.17677 0.00000 -0.00035 -0.00035 -0.00069 1.17607 D47 1.02889 0.00000 -0.00035 -0.00031 -0.00066 1.02823 D48 3.10343 0.00000 -0.00036 -0.00032 -0.00068 3.10276 D49 -1.07657 0.00000 -0.00036 -0.00034 -0.00070 -1.07727 D50 -1.01113 0.00000 -0.00035 -0.00029 -0.00063 -1.01176 D51 1.06341 0.00000 -0.00035 -0.00030 -0.00065 1.06276 D52 -3.11659 0.00000 -0.00035 -0.00032 -0.00068 -3.11727 D53 1.16806 0.00000 0.00004 -0.00018 -0.00014 1.16792 D54 -1.97301 0.00000 0.00006 -0.00018 -0.00012 -1.97313 D55 -2.99106 0.00000 0.00005 -0.00015 -0.00010 -2.99116 D56 0.15105 0.00000 0.00007 -0.00015 -0.00007 0.15098 D57 -0.90720 0.00000 0.00004 -0.00019 -0.00015 -0.90735 D58 2.23491 0.00000 0.00007 -0.00019 -0.00013 2.23479 D59 -3.13946 0.00000 0.00002 0.00000 0.00002 -3.13943 D60 0.00593 0.00000 0.00002 0.00002 0.00004 0.00597 D61 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D62 -3.13615 0.00000 -0.00001 0.00002 0.00002 -3.13613 D63 3.13901 0.00000 -0.00002 0.00001 -0.00002 3.13900 D64 -0.00421 0.00000 -0.00002 0.00000 -0.00002 -0.00423 D65 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D66 3.13788 0.00000 0.00000 0.00000 0.00000 3.13789 D67 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D68 -3.13990 0.00000 0.00000 0.00002 0.00002 -3.13988 D69 3.13747 0.00000 0.00001 -0.00003 -0.00002 3.13745 D70 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D71 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D72 -3.14087 0.00000 0.00000 -0.00001 -0.00001 -3.14088 D73 3.13898 0.00000 0.00000 -0.00002 -0.00002 3.13896 D74 -0.00135 0.00000 0.00000 -0.00003 -0.00004 -0.00139 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.14062 0.00000 0.00000 -0.00002 -0.00002 -3.14064 D77 3.14044 0.00000 0.00000 0.00001 0.00002 3.14046 D78 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D79 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D80 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D81 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D82 0.00199 0.00000 0.00000 0.00002 0.00002 0.00201 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.328081D-09 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) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5501 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9248 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8985 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8952 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9031 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0941 -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) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3949 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.099 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.5494 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.7767 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.6451 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.0148 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.5113 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.4693 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.3023 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6382 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 124.1589 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.2143 -DE/DX = -0.0005 ! ! A11 A(4,3,9) 99.3893 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 110.9497 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0677 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5794 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9631 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5758 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2964 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1777 -DE/DX = 0.0 ! ! A19 A(3,9,10) 114.3293 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.8845 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.4725 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.09 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.2235 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.2652 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.0797 -DE/DX = 0.0 ! ! A26 A(9,10,12) 113.1671 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.4273 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2127 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5216 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.174 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2199 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.071 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.5795 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3623 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9864 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4157 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3339 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.5836 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0824 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7271 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8233 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4492 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9579 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9633 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0787 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5522 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2023 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2454 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0582 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0684 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8734 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6221 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8329 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.545 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.1928 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1648 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.2709 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3732 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9814 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5539 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -1.8356 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 177.2942 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) -179.7368 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -0.607 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 118.6827 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -123.6414 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -3.1318 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -63.3804 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 54.2955 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 174.8051 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -140.0001 -DE/DX = -0.0015 ! ! D12 D(1,2,3,5) 106.6135 -DE/DX = -0.0008 ! ! D13 D(1,2,3,9) -27.8862 -DE/DX = -0.0008 ! ! D14 D(34,2,3,4) 40.8506 -DE/DX = -0.0007 ! ! D15 D(34,2,3,5) -72.5357 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 152.9646 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.6676 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 170.6906 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -68.593 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -61.4758 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.5472 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.2636 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -168.529 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.506 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 72.2104 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 88.1306 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -39.2558 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -154.9777 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -157.3628 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 75.2508 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -40.4711 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -45.8712 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) -173.2576 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 71.0205 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 171.3941 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -68.6633 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 52.1976 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.8132 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.1294 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -180.0097 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 56.0971 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.0397 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.0995 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.9421 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.0797 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 67.4239 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.9513 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.8137 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.6827 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.9334 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.929 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.5674 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.925 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.0454 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -171.3751 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.6545 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.9785 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.0511 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8776 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.34 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0944 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.688 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8522 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2412 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1191 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7875 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0215 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9027 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7638 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1174 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0308 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9584 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8503 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0774 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0065 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9443 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9342 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0167 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0711 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8367 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) -179.978 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01265299 RMS(Int)= 0.00515101 Iteration 2 RMS(Cart)= 0.00010861 RMS(Int)= 0.00515083 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00515083 Iteration 1 RMS(Cart)= 0.00775420 RMS(Int)= 0.00315823 Iteration 2 RMS(Cart)= 0.00475342 RMS(Int)= 0.00351289 Iteration 3 RMS(Cart)= 0.00291426 RMS(Int)= 0.00401636 Iteration 4 RMS(Cart)= 0.00178683 RMS(Int)= 0.00439720 Iteration 5 RMS(Cart)= 0.00109561 RMS(Int)= 0.00465091 Iteration 6 RMS(Cart)= 0.00067181 RMS(Int)= 0.00481280 Iteration 7 RMS(Cart)= 0.00041194 RMS(Int)= 0.00491418 Iteration 8 RMS(Cart)= 0.00025260 RMS(Int)= 0.00497710 Iteration 9 RMS(Cart)= 0.00015489 RMS(Int)= 0.00501595 Iteration 10 RMS(Cart)= 0.00009498 RMS(Int)= 0.00503987 Iteration 11 RMS(Cart)= 0.00005824 RMS(Int)= 0.00505457 Iteration 12 RMS(Cart)= 0.00003571 RMS(Int)= 0.00506360 Iteration 13 RMS(Cart)= 0.00002190 RMS(Int)= 0.00506915 Iteration 14 RMS(Cart)= 0.00001343 RMS(Int)= 0.00507255 Iteration 15 RMS(Cart)= 0.00000823 RMS(Int)= 0.00507463 Iteration 16 RMS(Cart)= 0.00000505 RMS(Int)= 0.00507591 Iteration 17 RMS(Cart)= 0.00000310 RMS(Int)= 0.00507670 Iteration 18 RMS(Cart)= 0.00000190 RMS(Int)= 0.00507718 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00507747 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.00507765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473110 0.497255 -0.240298 2 6 0 1.666455 0.317769 0.341473 3 6 0 2.144442 0.291011 1.782809 4 1 0 3.062615 0.903420 1.776860 5 6 0 2.533907 -1.152845 2.190771 6 1 0 3.224249 -1.596340 1.461573 7 1 0 3.026757 -1.176135 3.169924 8 1 0 1.650136 -1.798929 2.237457 9 14 0 1.239058 1.192762 3.222282 10 6 0 -0.105496 0.156155 4.071891 11 1 0 -0.467431 0.671792 4.969752 12 1 0 -0.974288 -0.029556 3.432637 13 1 0 0.280442 -0.820862 4.385391 14 6 0 0.561879 2.879170 2.684513 15 1 0 0.179725 3.428665 3.553145 16 1 0 1.348335 3.492762 2.229297 17 1 0 -0.249443 2.793008 1.955513 18 6 0 2.600508 1.516024 4.512100 19 6 0 3.649095 2.413407 4.230046 20 6 0 4.663297 2.670064 5.153001 21 6 0 4.654956 2.030154 6.394211 22 6 0 3.628143 1.137224 6.701021 23 6 0 2.616731 0.887268 5.770178 24 1 0 1.826965 0.188842 6.036048 25 1 0 3.612903 0.634988 7.665323 26 1 0 5.442901 2.227711 7.116623 27 1 0 5.458223 3.369557 4.905854 28 1 0 3.677594 2.928846 3.271236 29 6 0 -0.888707 0.686011 0.363379 30 1 0 -1.315831 1.659357 0.083815 31 1 0 -1.581088 -0.077024 -0.017891 32 1 0 -0.890695 0.617636 1.450990 33 1 0 0.468964 0.475266 -1.331410 34 1 0 2.496177 0.182211 -0.358053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339681 0.000000 3 C 2.632270 1.518761 0.000000 4 H 3.307481 2.086285 1.103686 0.000000 5 C 3.588845 2.516959 1.550108 2.163118 0.000000 6 H 3.853346 2.710196 2.198014 2.524744 1.097719 7 H 4.577222 3.475961 2.203426 2.503290 1.096442 8 H 3.577306 2.841731 2.195198 3.083819 1.095745 9 Si 3.613844 3.040944 1.924827 2.344851 2.870979 10 C 4.364184 4.133031 3.212523 3.982775 3.495503 11 H 5.297140 5.108792 4.138053 4.765442 4.478847 12 H 3.982830 4.080374 3.542764 4.461909 3.887344 13 H 4.813683 4.423888 3.388833 4.185460 3.163017 14 C 3.773051 3.642896 3.164829 3.313775 4.515509 15 H 4.803067 4.711993 4.103545 4.224111 5.328084 16 H 3.979696 3.707514 3.329317 3.138176 4.794657 17 H 3.257936 3.521732 3.467060 3.817354 4.834475 18 C 5.305562 4.438738 3.026166 2.840839 3.537777 19 C 5.808828 4.841854 3.571766 2.939751 4.256811 20 C 7.167039 6.137195 4.833500 4.132983 5.284293 21 C 7.990890 6.964125 5.531034 5.012486 5.683242 22 C 7.651516 6.705488 5.206367 4.962040 5.175338 23 C 6.393203 5.540595 4.059273 4.018167 4.120811 24 H 6.428107 5.698295 4.266295 4.492008 4.133528 25 H 8.507415 7.584726 6.072781 5.920209 5.859292 26 H 9.045307 7.988246 6.563552 5.994379 6.644880 27 H 7.719090 6.672667 5.496544 4.648803 6.031204 28 H 5.339683 4.409752 3.394723 2.591083 4.374429 29 C 1.501532 2.581653 3.372062 4.202160 4.293605 30 H 2.157739 3.280286 4.090531 4.754854 5.212315 31 H 2.144526 3.291130 4.154220 5.074090 4.792574 32 H 2.175985 2.803563 3.070643 3.977000 3.925530 33 H 1.091342 2.063330 3.541121 4.070834 4.395509 34 H 2.050834 1.093687 2.172290 2.323542 2.877551 6 7 8 9 10 6 H 0.000000 7 H 1.770321 0.000000 8 H 1.766599 1.775515 0.000000 9 Si 3.849697 2.968212 3.176331 0.000000 10 C 4.579541 3.521300 3.204644 1.898476 0.000000 11 H 5.574965 4.343221 4.248998 2.497431 1.096828 12 H 4.895673 4.170375 3.383303 2.537166 1.094502 13 H 4.220909 3.024207 2.728790 2.515243 1.096263 14 C 5.349204 4.770403 4.823771 1.895189 3.128101 15 H 6.236544 5.427397 5.587565 2.496182 3.325623 16 H 5.477902 5.049800 5.300297 2.507581 4.079427 17 H 5.619332 5.287947 4.977327 2.526090 3.384194 18 C 4.402451 3.038230 4.131116 1.903069 3.060307 19 C 4.891114 3.794202 5.070505 2.883373 4.383736 20 C 5.822345 4.626457 6.127923 4.199466 5.498174 21 C 6.287233 4.829839 6.400736 4.736108 5.618447 22 C 5.923454 4.264028 5.697096 4.220478 4.670640 23 C 5.010136 3.344709 4.542035 2.912574 3.290779 24 H 5.105399 3.393719 4.290897 3.044794 2.755610 25 H 6.604270 4.881838 6.264035 5.068221 5.193122 26 H 7.178117 5.744593 7.375986 5.823170 6.659313 27 H 6.443123 5.439558 6.952346 5.037282 6.478920 28 H 4.894661 4.157490 5.247013 2.993801 4.758217 29 C 4.830276 5.164799 4.016568 3.599654 3.827170 30 H 5.754138 6.035077 5.039333 4.073714 4.430494 31 H 5.252466 5.709855 4.300274 4.479320 4.354086 32 H 4.672748 4.638834 3.593625 2.829151 2.774639 33 H 4.436655 5.434284 4.393626 4.673752 5.443115 34 H 2.646577 3.817491 3.373036 3.926877 5.137488 11 12 13 14 15 11 H 0.000000 12 H 1.763949 0.000000 13 H 1.768843 1.763024 0.000000 14 C 3.339808 3.373453 4.081964 0.000000 15 H 3.166376 3.647679 4.331427 1.096590 0.000000 16 H 4.331855 4.387406 4.939280 1.096462 1.767012 17 H 3.692250 3.267134 4.386929 1.094125 1.772195 18 C 3.214719 4.041438 3.295421 3.058471 3.230786 19 C 4.530582 5.289574 4.672521 3.483749 3.677699 20 C 5.509178 6.483053 5.655547 4.791533 4.820522 21 C 5.487539 6.685935 5.594643 5.588915 5.482261 22 C 4.470755 5.764207 4.517006 5.344968 5.201097 23 C 3.193614 4.381791 3.208363 4.208494 4.160882 24 H 2.575749 3.830466 2.477076 4.480078 4.401666 25 H 4.890459 6.276908 4.897219 6.257281 6.041635 26 H 6.477806 7.736106 6.588203 6.625132 6.468515 27 H 6.511175 7.423041 6.681311 5.398983 5.449390 28 H 5.016022 5.515270 5.180955 3.170865 3.544626 29 C 4.625618 3.152730 4.451309 3.507394 4.340312 30 H 5.056426 3.766124 5.215662 3.431817 4.171737 31 H 5.165030 3.503799 4.838128 4.542508 5.304962 32 H 3.544540 2.086329 3.471534 2.957378 3.669705 33 H 6.373390 5.003396 5.864921 4.681349 5.715340 34 H 6.116221 5.143763 5.330656 4.502477 5.585955 16 17 18 19 20 16 H 0.000000 17 H 1.765647 0.000000 18 C 3.269039 4.035969 0.000000 19 C 3.234423 4.529481 1.408682 0.000000 20 C 4.495981 5.862940 2.449013 1.395108 0.000000 21 C 5.515385 6.658613 2.833272 2.417075 1.396480 22 C 5.544582 6.348003 2.447631 2.781151 2.411951 23 C 4.575508 5.137945 1.406542 2.401434 2.783469 24 H 5.063233 5.267250 2.163839 3.395657 3.870531 25 H 6.545649 7.223345 3.426950 3.868490 3.399504 26 H 6.500137 7.704506 3.920363 3.403609 2.158534 27 H 4.906150 6.450921 3.428872 2.154968 1.087327 28 H 2.613251 4.143815 2.167008 1.088947 2.140005 29 C 4.045227 2.717165 5.484107 6.206984 7.596164 30 H 3.881012 2.434256 5.913371 6.512320 7.903680 31 H 5.135636 3.728899 6.367446 7.183455 8.560197 32 H 3.726308 2.323357 4.729269 5.617618 6.983135 33 H 4.749444 4.085572 6.306605 6.693236 8.028522 34 H 4.355649 4.439288 5.050577 5.230498 6.423204 21 22 23 24 25 21 C 0.000000 22 C 1.394920 0.000000 23 C 2.418670 1.397104 0.000000 24 H 3.393559 2.141462 1.087298 0.000000 25 H 2.155943 1.087360 2.155824 2.458283 0.000000 26 H 1.087090 2.157600 3.405428 4.289478 2.487315 27 H 2.157417 3.399283 3.870774 4.957855 4.300901 28 H 3.393503 3.869855 3.396790 4.310062 4.957214 29 C 8.301196 7.795591 6.446866 6.308822 8.578198 30 H 8.695337 8.276649 6.956716 6.889751 9.100605 31 H 9.189315 8.588030 7.214797 6.952388 9.301413 32 H 7.562069 6.946416 5.570469 5.347177 7.674674 33 H 8.923308 8.656705 7.430694 7.497043 9.531583 34 H 7.325865 7.212761 6.169835 6.429029 8.113362 26 27 28 29 30 26 H 0.000000 27 H 2.488282 0.000000 28 H 4.288928 2.456999 0.000000 29 C 9.384690 8.253425 5.859782 0.000000 30 H 9.770562 8.489090 6.058510 1.099087 0.000000 31 H 10.273730 9.256030 6.892557 1.098627 1.759467 32 H 8.649057 7.734204 5.433622 1.089761 1.770619 33 H 9.958935 8.495475 6.123701 2.181741 2.567183 34 H 8.290841 6.829466 4.702286 3.497387 4.112008 31 32 33 34 31 H 0.000000 32 H 1.765449 0.000000 33 H 2.496612 3.100112 0.000000 34 H 4.099634 3.864342 2.267796 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1721575 0.3346328 0.3276002 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5433946206 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001593 -0.012864 -0.001122 Rot= 1.000000 0.000239 0.000022 -0.000447 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) = -796.929330446 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 -0.000345539 -0.002489117 0.000097181 2 6 0.001409956 0.004799828 -0.000227157 3 6 -0.004783782 0.002660650 0.001684567 4 1 0.003111674 -0.004558808 -0.001151525 5 6 0.001599387 0.001635044 -0.000858871 6 1 0.000075583 -0.000145342 0.000011307 7 1 0.000001503 -0.000038476 -0.000058601 8 1 -0.000130139 0.000425945 -0.000075878 9 14 -0.000837843 -0.000691969 0.000514038 10 6 -0.000066871 0.000181706 0.000194912 11 1 -0.000077668 -0.000065283 0.000043067 12 1 -0.000011370 -0.000053486 -0.000148011 13 1 0.000006416 0.000019806 -0.000023502 14 6 -0.000033810 0.000346391 -0.000016450 15 1 0.000104108 0.000035850 0.000056196 16 1 0.000025419 0.000080965 0.000034161 17 1 0.000488985 0.000355796 0.000520472 18 6 -0.000039909 0.000020301 -0.000044349 19 6 0.000014593 -0.000038916 0.000061744 20 6 0.000022965 0.000007732 -0.000008877 21 6 0.000007051 0.000007312 -0.000009326 22 6 -0.000013701 0.000004154 -0.000020237 23 6 0.000002390 -0.000012471 0.000008723 24 1 0.000004715 0.000005248 0.000015960 25 1 0.000000684 0.000002151 -0.000001850 26 1 -0.000000704 -0.000001136 -0.000006157 27 1 0.000002167 -0.000004456 -0.000001995 28 1 0.000040985 0.000048778 0.000001333 29 6 -0.000305544 -0.000956690 -0.000139332 30 1 0.000079674 -0.000128789 -0.000070152 31 1 -0.000021025 0.000022510 -0.000051790 32 1 -0.000241981 -0.000279523 -0.000274918 33 1 0.000003552 0.000078177 0.000003066 34 1 -0.000091922 -0.001273883 -0.000057750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799828 RMS 0.001026456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285433 RMS 0.000703128 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 --- 0.00040 0.00064 0.00181 0.00217 0.00277 Eigenvalues --- 0.00627 0.01286 0.01393 0.02009 0.02055 Eigenvalues --- 0.02091 0.02139 0.02167 0.02268 0.02369 Eigenvalues --- 0.02382 0.02442 0.02529 0.02800 0.02949 Eigenvalues --- 0.03232 0.03534 0.03759 0.04471 0.04708 Eigenvalues --- 0.04793 0.05155 0.05379 0.05412 0.05538 Eigenvalues --- 0.06820 0.07031 0.08027 0.09611 0.11717 Eigenvalues --- 0.12602 0.12768 0.12914 0.13565 0.13699 Eigenvalues --- 0.14138 0.14418 0.14668 0.15146 0.15242 Eigenvalues --- 0.15500 0.15745 0.15913 0.15995 0.16072 Eigenvalues --- 0.16147 0.16364 0.16471 0.16616 0.16996 Eigenvalues --- 0.17195 0.18599 0.18981 0.19778 0.20004 Eigenvalues --- 0.20180 0.21920 0.21993 0.23151 0.27762 Eigenvalues --- 0.29220 0.32602 0.33589 0.33721 0.33816 Eigenvalues --- 0.33895 0.33984 0.34039 0.34074 0.34125 Eigenvalues --- 0.34332 0.34390 0.34441 0.34567 0.34658 Eigenvalues --- 0.34752 0.34953 0.35095 0.35128 0.35137 Eigenvalues --- 0.35159 0.35237 0.36293 0.41481 0.41640 Eigenvalues --- 0.45160 0.45578 0.45763 0.46616 0.60488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.90133911D-04 EMin= 3.98949472D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04221423 RMS(Int)= 0.00051845 Iteration 2 RMS(Cart)= 0.00119541 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00006127 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000265 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000290 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53163 0.00042 0.00000 -0.00024 -0.00024 2.53139 R2 2.83748 0.00005 0.00000 0.00023 0.00023 2.83771 R3 2.06234 0.00000 0.00000 0.00003 0.00003 2.06237 R4 2.87004 0.00053 0.00000 0.00031 0.00031 2.87035 R5 2.06677 0.00013 0.00000 0.00072 0.00072 2.06749 R6 2.08566 0.00007 0.00000 0.00132 0.00132 2.08699 R7 2.92928 -0.00162 0.00000 -0.00082 -0.00082 2.92846 R8 3.63740 0.00118 0.00000 -0.00222 -0.00222 3.63518 R9 2.07439 0.00010 0.00000 0.00020 0.00020 2.07459 R10 2.07197 -0.00005 0.00000 -0.00055 -0.00055 2.07143 R11 2.07066 -0.00015 0.00000 0.00007 0.00007 2.07073 R12 3.58760 0.00009 0.00000 -0.00107 -0.00107 3.58653 R13 3.58139 0.00035 0.00000 0.00168 0.00168 3.58307 R14 3.59628 0.00003 0.00000 0.00046 0.00046 3.59674 R15 2.07270 0.00003 0.00000 -0.00026 -0.00026 2.07245 R16 2.06831 0.00011 0.00000 -0.00009 -0.00009 2.06822 R17 2.07164 -0.00002 0.00000 0.00046 0.00046 2.07209 R18 2.07225 0.00003 0.00000 0.00003 0.00003 2.07229 R19 2.07201 0.00005 0.00000 0.00026 0.00026 2.07228 R20 2.06760 -0.00074 0.00000 -0.00077 -0.00077 2.06682 R21 2.66202 0.00006 0.00000 0.00000 0.00000 2.66203 R22 2.65798 0.00002 0.00000 -0.00024 -0.00024 2.65774 R23 2.63637 0.00000 0.00000 -0.00003 -0.00003 2.63634 R24 2.05781 0.00002 0.00000 -0.00012 -0.00012 2.05769 R25 2.63896 -0.00002 0.00000 0.00000 0.00000 2.63896 R26 2.05475 0.00000 0.00000 0.00002 0.00002 2.05477 R27 2.63602 -0.00001 0.00000 -0.00009 -0.00009 2.63593 R28 2.05430 -0.00001 0.00000 -0.00001 -0.00001 2.05430 R29 2.64014 -0.00002 0.00000 0.00019 0.00019 2.64033 R30 2.05481 0.00000 0.00000 -0.00003 -0.00003 2.05478 R31 2.05469 0.00000 0.00000 0.00007 0.00007 2.05476 R32 2.07697 -0.00013 0.00000 0.00008 0.00008 2.07705 R33 2.07610 0.00001 0.00000 -0.00033 -0.00033 2.07577 R34 2.05935 -0.00026 0.00000 -0.00059 -0.00059 2.05876 A1 2.27856 0.00150 0.00000 0.00444 0.00444 2.28300 A2 2.02067 -0.00073 0.00000 -0.00280 -0.00280 2.01787 A3 1.98345 -0.00078 0.00000 -0.00178 -0.00178 1.98167 A4 2.33898 0.00234 0.00000 0.01005 0.00994 2.34891 A5 1.99833 -0.00112 0.00000 -0.00189 -0.00200 1.99634 A6 1.94556 -0.00118 0.00000 -0.00751 -0.00762 1.93794 A7 1.82031 0.00011 0.00000 -0.00171 -0.00238 1.81793 A8 1.92330 -0.00203 0.00000 -0.01435 -0.01442 1.90888 A9 2.15727 0.00246 0.00000 0.01916 0.01909 2.17637 A10 1.88519 -0.00185 0.00000 -0.02826 -0.02834 1.85685 A11 1.70660 0.00108 0.00000 0.02422 0.02412 1.73072 A12 1.93664 0.00002 0.00000 -0.00210 -0.00196 1.93468 A13 1.93853 0.00029 0.00000 0.00068 0.00068 1.93921 A14 1.94739 0.00014 0.00000 0.00092 0.00092 1.94831 A15 1.93669 -0.00067 0.00000 -0.00144 -0.00144 1.93525 A16 1.87754 -0.00012 0.00000 -0.00010 -0.00010 1.87744 A17 1.87267 0.00017 0.00000 -0.00044 -0.00044 1.87224 A18 1.88806 0.00021 0.00000 0.00035 0.00035 1.88841 A19 1.99545 -0.00026 0.00000 0.00120 0.00120 1.99665 A20 1.95276 0.00060 0.00000 0.00145 0.00144 1.95419 A21 1.82341 -0.00018 0.00000 -0.00106 -0.00106 1.82235 A22 1.93884 0.00011 0.00000 0.00228 0.00228 1.94112 A23 1.87141 0.00024 0.00000 0.00142 0.00142 1.87283 A24 1.87212 -0.00058 0.00000 -0.00612 -0.00612 1.86600 A25 1.92128 0.00020 0.00000 0.00238 0.00238 1.92365 A26 1.97517 -0.00014 0.00000 -0.00042 -0.00042 1.97475 A27 1.94472 -0.00005 0.00000 -0.00216 -0.00216 1.94257 A28 1.87124 0.00000 0.00000 0.00113 0.00113 1.87237 A29 1.87659 -0.00005 0.00000 -0.00030 -0.00030 1.87629 A30 1.87052 0.00003 0.00000 -0.00058 -0.00059 1.86993 A31 1.92372 -0.00016 0.00000 -0.00151 -0.00151 1.92221 A32 1.93851 -0.00002 0.00000 -0.00250 -0.00250 1.93601 A33 1.96486 0.00047 0.00000 0.00404 0.00404 1.96890 A34 1.87382 -0.00004 0.00000 -0.00094 -0.00095 1.87287 A35 1.88475 -0.00012 0.00000 0.00024 0.00024 1.88499 A36 1.87478 -0.00015 0.00000 0.00057 0.00057 1.87535 A37 2.10021 0.00016 0.00000 0.00011 0.00011 2.10032 A38 2.13950 -0.00011 0.00000 -0.00020 -0.00020 2.13930 A39 2.04348 -0.00005 0.00000 0.00008 0.00008 2.04356 A40 2.12454 0.00002 0.00000 -0.00010 -0.00010 2.12444 A41 2.09129 0.00005 0.00000 -0.00014 -0.00014 2.09115 A42 2.06735 -0.00007 0.00000 0.00023 0.00023 2.06758 A43 2.09366 0.00000 0.00000 0.00007 0.00007 2.09373 A44 2.09376 0.00000 0.00000 0.00004 0.00004 2.09380 A45 2.09576 0.00000 0.00000 -0.00011 -0.00011 2.09565 A46 2.08658 0.00000 0.00000 -0.00001 -0.00001 2.08657 A47 2.09792 0.00000 0.00000 -0.00020 -0.00020 2.09772 A48 2.09869 0.00000 0.00000 0.00020 0.00020 2.09889 A49 2.09541 0.00002 0.00000 -0.00006 -0.00006 2.09535 A50 2.09560 -0.00001 0.00000 0.00023 0.00023 2.09582 A51 2.09218 -0.00001 0.00000 -0.00017 -0.00017 2.09202 A52 2.12271 0.00002 0.00000 0.00001 0.00001 2.12272 A53 2.09149 0.00001 0.00000 0.00013 0.00013 2.09162 A54 2.06899 -0.00002 0.00000 -0.00015 -0.00015 2.06885 A55 1.94069 -0.00012 0.00000 0.00000 0.00000 1.94069 A56 1.92277 -0.00012 0.00000 -0.00164 -0.00164 1.92112 A57 1.97688 0.00034 0.00000 0.00089 0.00089 1.97777 A58 1.85656 -0.00001 0.00000 -0.00006 -0.00006 1.85650 A59 1.88464 0.00008 0.00000 0.00038 0.00038 1.88502 A60 1.87720 -0.00018 0.00000 0.00041 0.00042 1.87761 D1 -0.05480 -0.00022 0.00000 0.00320 0.00322 -0.05158 D2 3.11697 -0.00216 0.00000 -0.02686 -0.02689 3.09008 D3 3.12348 0.00034 0.00000 0.00796 0.00798 3.13146 D4 0.01206 -0.00161 0.00000 -0.02210 -0.02213 -0.01007 D5 2.07176 0.00031 0.00000 -0.01399 -0.01399 2.05777 D6 -2.15757 0.00015 0.00000 -0.01509 -0.01509 -2.17267 D7 -0.05427 0.00006 0.00000 -0.01513 -0.01513 -0.06940 D8 -1.10589 -0.00023 0.00000 -0.01869 -0.01869 -1.12458 D9 0.94796 -0.00040 0.00000 -0.01979 -0.01979 0.92817 D10 3.05126 -0.00049 0.00000 -0.01983 -0.01983 3.03143 D11 -2.35620 -0.00429 0.00000 0.00000 0.00001 -2.35619 D12 1.90751 -0.00126 0.00000 0.04031 0.04025 1.94776 D13 -0.44160 -0.00154 0.00000 0.03997 0.03999 -0.40161 D14 0.75589 -0.00239 0.00000 0.02945 0.02945 0.78534 D15 -1.26359 0.00063 0.00000 0.06976 0.06969 -1.19389 D16 2.67048 0.00036 0.00000 0.06942 0.06943 2.73992 D17 0.89253 -0.00123 0.00000 -0.01189 -0.01181 0.88072 D18 2.98731 -0.00109 0.00000 -0.01093 -0.01084 2.97646 D19 -1.18899 -0.00119 0.00000 -0.01084 -0.01076 -1.19975 D20 -1.08574 0.00069 0.00000 0.01278 0.01268 -1.07306 D21 1.00903 0.00082 0.00000 0.01374 0.01364 1.02268 D22 3.11592 0.00072 0.00000 0.01383 0.01373 3.12965 D23 -2.93724 0.00034 0.00000 -0.00048 -0.00046 -2.93770 D24 -0.84246 0.00047 0.00000 0.00048 0.00050 -0.84196 D25 1.26442 0.00037 0.00000 0.00056 0.00058 1.26501 D26 1.54894 -0.00119 0.00000 -0.05720 -0.05729 1.49165 D27 -0.67434 -0.00165 0.00000 -0.06266 -0.06275 -0.73709 D28 -2.69407 -0.00115 0.00000 -0.05553 -0.05562 -2.74969 D29 -2.76279 0.00084 0.00000 -0.03226 -0.03214 -2.79493 D30 1.29712 0.00039 0.00000 -0.03772 -0.03760 1.25952 D31 -0.72261 0.00088 0.00000 -0.03059 -0.03047 -0.75308 D32 -0.79507 -0.00070 0.00000 -0.05296 -0.05299 -0.84806 D33 -3.01835 -0.00116 0.00000 -0.05842 -0.05845 -3.07680 D34 1.24511 -0.00066 0.00000 -0.05129 -0.05132 1.19379 D35 2.99160 -0.00029 0.00000 0.00519 0.00519 2.99679 D36 -1.19813 -0.00024 0.00000 0.00803 0.00803 -1.19009 D37 0.91125 -0.00034 0.00000 0.00539 0.00539 0.91665 D38 -1.06120 0.00042 0.00000 0.01019 0.01019 -1.05101 D39 1.03227 0.00047 0.00000 0.01303 0.01303 1.04529 D40 -3.14154 0.00037 0.00000 0.01039 0.01039 -3.13115 D41 0.97924 -0.00008 0.00000 0.00491 0.00491 0.98415 D42 3.07271 -0.00003 0.00000 0.00775 0.00774 3.08045 D43 -1.10110 -0.00013 0.00000 0.00511 0.00511 -1.09599 D44 -3.00161 0.00025 0.00000 0.00197 0.00197 -2.99964 D45 -0.92709 0.00008 0.00000 -0.00175 -0.00175 -0.92884 D46 1.17607 0.00020 0.00000 0.00000 0.00000 1.17607 D47 1.02824 0.00002 0.00000 -0.00275 -0.00276 1.02548 D48 3.10276 -0.00015 0.00000 -0.00647 -0.00647 3.09628 D49 -1.07727 -0.00004 0.00000 -0.00472 -0.00472 -1.08199 D50 -1.01176 0.00002 0.00000 -0.00208 -0.00208 -1.01384 D51 1.06276 -0.00015 0.00000 -0.00580 -0.00580 1.05696 D52 -3.11727 -0.00004 0.00000 -0.00405 -0.00405 -3.12132 D53 1.16792 0.00020 0.00000 -0.00036 -0.00035 1.16757 D54 -1.97313 0.00021 0.00000 -0.00242 -0.00242 -1.97555 D55 -2.99116 -0.00007 0.00000 0.00118 0.00118 -2.98997 D56 0.15098 -0.00007 0.00000 -0.00088 -0.00088 0.15010 D57 -0.90734 -0.00013 0.00000 0.00136 0.00136 -0.90599 D58 2.23479 -0.00013 0.00000 -0.00070 -0.00071 2.23409 D59 -3.13943 0.00001 0.00000 -0.00212 -0.00212 -3.14155 D60 0.00597 0.00001 0.00000 -0.00132 -0.00132 0.00466 D61 0.00165 0.00001 0.00000 -0.00017 -0.00017 0.00148 D62 -3.13613 0.00001 0.00000 0.00064 0.00064 -3.13550 D63 3.13900 -0.00001 0.00000 0.00259 0.00259 3.14158 D64 -0.00423 -0.00001 0.00000 0.00213 0.00213 -0.00210 D65 -0.00207 0.00000 0.00000 0.00059 0.00059 -0.00148 D66 3.13789 0.00000 0.00000 0.00013 0.00013 3.13802 D67 -0.00038 0.00000 0.00000 -0.00042 -0.00042 -0.00080 D68 -3.13988 0.00000 0.00000 0.00035 0.00035 -3.13953 D69 3.13745 -0.00001 0.00000 -0.00121 -0.00121 3.13623 D70 -0.00205 0.00000 0.00000 -0.00045 -0.00045 -0.00249 D71 -0.00053 0.00000 0.00000 0.00060 0.00060 0.00007 D72 -3.14088 0.00000 0.00000 0.00018 0.00018 -3.14070 D73 3.13896 0.00000 0.00000 -0.00017 -0.00017 3.13879 D74 -0.00139 0.00000 0.00000 -0.00059 -0.00059 -0.00197 D75 0.00011 0.00000 0.00000 -0.00019 -0.00019 -0.00008 D76 -3.14064 0.00000 0.00000 -0.00036 -0.00036 -3.14100 D77 3.14046 0.00000 0.00000 0.00023 0.00023 3.14069 D78 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00023 D79 0.00123 0.00000 0.00000 -0.00042 -0.00042 0.00082 D80 -3.13874 0.00000 0.00000 0.00003 0.00003 -3.13871 D81 -3.14120 0.00000 0.00000 -0.00025 -0.00025 -3.14145 D82 0.00201 0.00000 0.00000 0.00020 0.00020 0.00221 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.197643 0.001800 NO RMS Displacement 0.042499 0.001200 NO Predicted change in Energy=-3.081289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446954 0.444940 -0.248604 2 6 0 1.640999 0.292173 0.339042 3 6 0 2.134060 0.322163 1.775400 4 1 0 3.051012 0.936256 1.733508 5 6 0 2.579894 -1.101261 2.195618 6 1 0 3.266946 -1.534533 1.457067 7 1 0 3.095489 -1.094100 3.162914 8 1 0 1.718166 -1.773803 2.272120 9 14 0 1.234480 1.213274 3.223542 10 6 0 -0.117225 0.178164 4.062286 11 1 0 -0.480749 0.687677 4.962830 12 1 0 -0.983656 -0.001139 3.418100 13 1 0 0.265214 -0.802389 4.369821 14 6 0 0.575560 2.915136 2.709152 15 1 0 0.199169 3.455074 3.586273 16 1 0 1.371631 3.526008 2.266841 17 1 0 -0.234825 2.852568 1.977321 18 6 0 2.599567 1.515220 4.515037 19 6 0 3.653218 2.409153 4.241000 20 6 0 4.668569 2.651987 5.166408 21 6 0 4.656073 2.001696 6.402174 22 6 0 3.624350 1.111751 6.700867 23 6 0 2.612013 0.875278 5.767364 24 1 0 1.818365 0.178856 6.027002 25 1 0 3.605821 0.601135 7.660683 26 1 0 5.444936 2.188779 7.126365 27 1 0 5.467340 3.349377 4.925763 28 1 0 3.684272 2.933235 3.287041 29 6 0 -0.917211 0.658270 0.341739 30 1 0 -1.338589 1.624269 0.029692 31 1 0 -1.609832 -0.113279 -0.021000 32 1 0 -0.926245 0.622926 1.430576 33 1 0 0.443987 0.370678 -1.337428 34 1 0 2.464835 0.101106 -0.355054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339556 0.000000 3 C 2.637801 1.518924 0.000000 4 H 3.309272 2.085070 1.104385 0.000000 5 C 3.593660 2.504008 1.549673 2.141722 0.000000 6 H 3.844475 2.688966 2.198201 2.495566 1.097827 7 H 4.584957 3.465767 2.203484 2.483450 1.096153 8 H 3.590661 2.830371 2.193802 3.067735 1.095783 9 Si 3.642298 3.055164 1.923653 2.365740 2.867723 10 C 4.355828 4.119089 3.212300 4.004452 3.520771 11 H 5.298925 5.102710 4.138905 4.792040 4.497254 12 H 3.961104 4.056531 3.538805 4.471589 3.924744 13 H 4.787349 4.397502 3.389428 4.211140 3.189706 14 C 3.855739 3.692224 3.166121 3.315978 4.518021 15 H 4.881453 4.756819 4.103437 4.232043 5.325595 16 H 4.083561 3.774474 3.329780 3.132343 4.782947 17 H 3.349065 3.571875 3.472080 3.811616 4.858298 18 C 5.335871 4.455741 3.024185 2.876787 3.496579 19 C 5.856177 4.874003 3.569671 2.969780 4.202215 20 C 7.212173 6.167525 4.832262 4.164736 5.222550 21 C 8.023279 6.983889 5.530679 5.050526 5.624408 22 C 7.670439 6.714030 5.206212 5.003416 5.126946 23 C 6.408163 5.545229 4.058344 4.058132 4.082292 24 H 6.429214 5.691852 4.265714 4.530691 4.110733 25 H 8.518196 7.586989 6.072929 5.962510 5.815291 26 H 9.078048 8.008420 6.563458 6.031798 6.583699 27 H 7.772651 6.710096 5.495414 4.674643 5.966508 28 H 5.401169 4.454309 3.392037 2.608142 4.322963 29 C 1.501652 2.584274 3.388009 4.214391 4.331577 30 H 2.157876 3.278433 4.099056 4.758670 5.241589 31 H 2.143311 3.295744 4.175331 5.089528 4.841829 32 H 2.176465 2.809196 3.094322 4.001064 3.981346 33 H 1.091357 2.061444 3.542371 4.067813 4.383049 34 H 2.049731 1.094066 2.167282 2.324472 2.822208 6 7 8 9 10 6 H 0.000000 7 H 1.770111 0.000000 8 H 1.766432 1.775536 0.000000 9 Si 3.847311 2.964962 3.172032 0.000000 10 C 4.601426 3.570582 3.222349 1.897908 0.000000 11 H 5.592300 4.382226 4.258407 2.498677 1.096692 12 H 4.925908 4.230734 3.428622 2.536293 1.094453 13 H 4.246242 3.090659 2.730396 2.513231 1.096504 14 C 5.348909 4.757091 4.845894 1.896076 3.130805 15 H 6.232252 5.409518 5.601384 2.495819 3.326385 16 H 5.464158 5.011988 5.311130 2.506556 4.080242 17 H 5.637351 5.298377 5.030347 2.529666 3.393132 18 C 4.370077 2.980390 4.077403 1.903311 3.061644 19 C 4.842742 3.707574 5.011789 2.883684 4.384688 20 C 5.766343 4.530092 6.055526 4.199712 5.499337 21 C 6.236078 4.744699 6.320050 4.736306 5.620028 22 C 5.884556 4.202688 5.619053 4.220613 4.672588 23 C 4.981445 3.300812 4.475860 2.912536 3.292719 24 H 5.091011 3.384444 4.233445 3.044721 2.758010 25 H 6.569686 4.833651 6.183865 5.068155 5.195040 26 H 7.123737 5.657397 7.290718 5.823364 6.660990 27 H 6.381705 5.336459 6.880777 5.037617 6.479935 28 H 4.846021 4.072038 5.201138 2.993956 4.758445 29 C 4.853814 5.208799 4.072660 3.639038 3.835746 30 H 5.764233 6.071874 5.091083 4.121927 4.454746 31 H 5.290332 5.765359 4.369361 4.514080 4.357297 32 H 4.715738 4.703564 3.666799 2.869141 2.788947 33 H 4.405466 5.424860 4.387615 4.705029 5.432212 34 H 2.569530 3.768599 3.312830 3.944241 5.117213 11 12 13 14 15 11 H 0.000000 12 H 1.764533 0.000000 13 H 1.768733 1.762797 0.000000 14 C 3.340124 3.382073 4.083396 0.000000 15 H 3.164757 3.656879 4.329469 1.096606 0.000000 16 H 4.330796 4.394717 4.937783 1.096601 1.766522 17 H 3.696011 3.283327 4.396908 1.093716 1.772030 18 C 3.220822 4.042537 3.292659 3.052473 3.222972 19 C 4.535879 5.290300 4.670028 3.474846 3.667843 20 C 5.515019 6.484081 5.653034 4.781222 4.808047 21 C 5.494114 6.687495 5.592225 5.578832 5.468601 22 C 4.477996 5.766178 4.514587 5.336770 5.188808 23 C 3.201194 4.383604 3.205489 4.202478 4.151424 24 H 2.584044 3.832766 2.474140 4.476597 4.394606 25 H 4.897546 6.278977 4.894824 6.249380 6.029185 26 H 6.484437 7.737814 6.585980 6.614392 6.453977 27 H 6.516577 7.423904 6.678948 5.388084 5.436822 28 H 5.019781 5.515186 5.178538 3.162020 3.536636 29 C 4.641751 3.146940 4.444896 3.595337 4.426671 30 H 5.094011 3.774816 5.224708 3.536920 4.285535 31 H 5.172516 3.497439 4.823897 4.626117 5.386840 32 H 3.560826 2.083987 3.477105 3.023970 3.732914 33 H 6.375647 4.979102 5.829299 4.781881 5.815175 34 H 6.107407 5.112654 5.289525 4.569188 5.649460 16 17 18 19 20 16 H 0.000000 17 H 1.765798 0.000000 18 C 3.256606 4.032652 0.000000 19 C 3.217190 4.520812 1.408684 0.000000 20 C 4.476740 5.852673 2.448937 1.395094 0.000000 21 C 5.496550 6.650127 2.833224 2.417108 1.396478 22 C 5.528469 6.343151 2.447615 2.781192 2.411905 23 C 4.562738 5.136009 1.406415 2.401388 2.783391 24 H 5.053890 5.269178 2.163835 3.395690 3.870486 25 H 6.529933 7.219427 3.426834 3.868515 3.399535 26 H 6.480352 7.694995 3.920311 3.403549 2.158411 27 H 4.886297 6.438541 3.428841 2.154985 1.087335 28 H 2.596246 4.132940 2.166870 1.088883 2.140085 29 C 4.143517 2.820589 5.524356 6.257687 7.645474 30 H 3.995839 2.553482 5.969864 6.577940 7.970445 31 H 5.231419 3.831472 6.398960 7.226825 8.600827 32 H 3.795715 2.397560 4.768798 5.662205 7.026768 33 H 4.879280 4.196203 6.340965 6.750807 8.084018 34 H 4.449649 4.505405 5.073032 5.278546 6.469156 21 22 23 24 25 21 C 0.000000 22 C 1.394874 0.000000 23 C 2.418673 1.397202 0.000000 24 H 3.393535 2.141487 1.087332 0.000000 25 H 2.156026 1.087345 2.155798 2.458095 0.000000 26 H 1.087087 2.157678 3.405528 4.289569 2.487661 27 H 2.157356 3.399203 3.870704 4.957817 4.300916 28 H 3.393555 3.869833 3.396606 4.309942 4.957176 29 C 8.342371 7.827511 6.476104 6.327355 8.603954 30 H 8.757108 8.330547 7.006363 6.929884 9.150192 31 H 9.219102 8.607024 7.232315 6.958176 9.312448 32 H 7.601319 6.980174 5.602739 5.371891 7.704176 33 H 8.961211 8.676294 7.445336 7.494033 9.540246 34 H 7.353495 7.221628 6.172926 6.415185 8.111962 26 27 28 29 30 26 H 0.000000 27 H 2.487998 0.000000 28 H 4.288888 2.457217 0.000000 29 C 9.426055 8.307696 5.918100 0.000000 30 H 9.833496 8.559683 6.128037 1.099130 0.000000 31 H 10.303109 9.303054 6.946360 1.098450 1.759323 32 H 8.688259 7.779961 5.480953 1.089448 1.770647 33 H 9.997538 8.563544 6.200956 2.180635 2.572564 34 H 8.319316 6.888638 4.772089 3.497740 4.115104 31 32 33 34 31 H 0.000000 32 H 1.765323 0.000000 33 H 2.487040 3.098872 0.000000 34 H 4.093955 3.867841 2.263084 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1761064 0.3335197 0.3255048 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5418933031 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.007852 0.006782 0.001054 Rot= 1.000000 -0.000304 -0.000132 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) = -796.929616440 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 -0.000441538 -0.002523993 0.000275508 2 6 0.001111062 0.003509547 -0.000346166 3 6 -0.001739976 0.000852118 0.000280976 4 1 0.001215379 -0.001891957 -0.000412178 5 6 0.000061148 -0.000044366 0.000110073 6 1 -0.000021377 0.000038510 -0.000033003 7 1 -0.000009906 -0.000038375 0.000026048 8 1 -0.000001277 -0.000034536 0.000012543 9 14 -0.000244284 0.000281158 0.000080587 10 6 0.000108242 -0.000306302 -0.000027925 11 1 -0.000007845 0.000075893 0.000015338 12 1 -0.000037492 0.000033715 -0.000096590 13 1 -0.000078212 0.000066217 -0.000023674 14 6 0.000271507 -0.000169280 0.000037881 15 1 -0.000017997 -0.000018023 -0.000007418 16 1 -0.000067928 0.000011015 -0.000016663 17 1 -0.000139442 -0.000003578 -0.000112593 18 6 -0.000001990 -0.000046152 -0.000079017 19 6 -0.000052020 -0.000021573 0.000044638 20 6 0.000001275 0.000044836 0.000010410 21 6 0.000059554 -0.000013373 -0.000036477 22 6 -0.000075817 -0.000041787 -0.000057662 23 6 0.000056254 -0.000003885 0.000147894 24 1 0.000007536 0.000009342 -0.000018864 25 1 0.000010931 0.000015113 0.000015216 26 1 -0.000013554 -0.000004964 0.000014877 27 1 0.000006852 -0.000020071 -0.000015437 28 1 0.000049877 0.000008162 -0.000015126 29 6 0.000153131 0.000188852 -0.000133816 30 1 -0.000010970 -0.000012872 0.000067257 31 1 -0.000019207 -0.000016404 0.000045042 32 1 -0.000020133 0.000062798 0.000291138 33 1 -0.000032588 -0.000038353 -0.000003796 34 1 -0.000079194 0.000052566 -0.000039021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509547 RMS 0.000542928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622161 RMS 0.000250839 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= -2.86D-04 DEPred=-3.08D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.2561D+00 6.2455D-01 Trust test= 9.28D-01 RLast= 2.08D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00064 0.00181 0.00218 0.00277 Eigenvalues --- 0.00603 0.01286 0.01383 0.02009 0.02045 Eigenvalues --- 0.02091 0.02139 0.02167 0.02268 0.02367 Eigenvalues --- 0.02382 0.02437 0.02525 0.02795 0.02955 Eigenvalues --- 0.03323 0.03528 0.03744 0.04452 0.04744 Eigenvalues --- 0.04782 0.05157 0.05385 0.05404 0.05559 Eigenvalues --- 0.06824 0.07038 0.08028 0.09633 0.11725 Eigenvalues --- 0.12603 0.12750 0.12904 0.13562 0.13707 Eigenvalues --- 0.14158 0.14421 0.14665 0.15143 0.15238 Eigenvalues --- 0.15530 0.15747 0.15917 0.15997 0.16072 Eigenvalues --- 0.16161 0.16373 0.16471 0.16636 0.16998 Eigenvalues --- 0.17180 0.18593 0.18947 0.19792 0.20009 Eigenvalues --- 0.20200 0.21921 0.21993 0.23150 0.27717 Eigenvalues --- 0.29526 0.32602 0.33649 0.33729 0.33817 Eigenvalues --- 0.33894 0.33997 0.34039 0.34076 0.34127 Eigenvalues --- 0.34335 0.34390 0.34463 0.34585 0.34667 Eigenvalues --- 0.34780 0.34955 0.35095 0.35128 0.35137 Eigenvalues --- 0.35159 0.35237 0.36302 0.41483 0.41640 Eigenvalues --- 0.45491 0.45714 0.46614 0.47787 0.60939 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.67942975D-05 EMin= 3.98927941D-04 Quartic linear search produced a step of -0.01982. Iteration 1 RMS(Cart)= 0.00892845 RMS(Int)= 0.00004347 Iteration 2 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53139 -0.00019 0.00000 0.00000 0.00000 2.53140 R2 2.83771 0.00003 0.00000 -0.00004 -0.00004 2.83767 R3 2.06237 0.00001 0.00000 0.00003 0.00003 2.06239 R4 2.87035 -0.00038 -0.00001 -0.00045 -0.00045 2.86990 R5 2.06749 -0.00004 -0.00001 -0.00011 -0.00012 2.06737 R6 2.08699 -0.00003 -0.00003 0.00001 -0.00002 2.08697 R7 2.92846 0.00011 0.00002 0.00068 0.00069 2.92915 R8 3.63518 -0.00005 0.00004 0.00022 0.00026 3.63544 R9 2.07459 0.00000 0.00000 -0.00001 -0.00001 2.07458 R10 2.07143 0.00002 0.00001 0.00001 0.00003 2.07145 R11 2.07073 0.00002 0.00000 0.00004 0.00004 2.07077 R12 3.58653 0.00003 0.00002 0.00040 0.00042 3.58694 R13 3.58307 -0.00015 -0.00003 -0.00045 -0.00049 3.58258 R14 3.59674 0.00002 -0.00001 -0.00006 -0.00007 3.59667 R15 2.07245 0.00005 0.00001 0.00016 0.00017 2.07261 R16 2.06822 0.00008 0.00000 -0.00006 -0.00006 2.06816 R17 2.07209 -0.00009 -0.00001 -0.00020 -0.00021 2.07188 R18 2.07229 -0.00001 0.00000 -0.00004 -0.00004 2.07224 R19 2.07228 -0.00004 -0.00001 -0.00006 -0.00007 2.07221 R20 2.06682 0.00018 0.00002 0.00033 0.00034 2.06716 R21 2.66203 0.00001 0.00000 -0.00006 -0.00006 2.66196 R22 2.65774 0.00008 0.00000 0.00022 0.00023 2.65797 R23 2.63634 0.00001 0.00000 0.00002 0.00002 2.63637 R24 2.05769 0.00002 0.00000 0.00006 0.00006 2.05775 R25 2.63896 0.00000 0.00000 -0.00002 -0.00002 2.63894 R26 2.05477 -0.00001 0.00000 -0.00002 -0.00002 2.05475 R27 2.63593 0.00002 0.00000 0.00007 0.00007 2.63600 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64033 -0.00007 0.00000 -0.00018 -0.00018 2.64014 R30 2.05478 0.00001 0.00000 0.00002 0.00002 2.05480 R31 2.05476 -0.00001 0.00000 -0.00010 -0.00010 2.05466 R32 2.07705 -0.00003 0.00000 -0.00010 -0.00010 2.07695 R33 2.07577 0.00001 0.00001 0.00008 0.00009 2.07586 R34 2.05876 0.00029 0.00001 0.00009 0.00010 2.05886 A1 2.28300 -0.00059 -0.00009 0.00030 0.00021 2.28321 A2 2.01787 0.00031 0.00006 0.00011 0.00017 2.01804 A3 1.98167 0.00028 0.00004 -0.00031 -0.00028 1.98139 A4 2.34891 -0.00116 -0.00020 -0.00116 -0.00136 2.34756 A5 1.99634 0.00050 0.00004 0.00018 0.00022 1.99655 A6 1.93794 0.00066 0.00015 0.00098 0.00113 1.93906 A7 1.81793 0.00011 0.00005 0.00077 0.00083 1.81876 A8 1.90888 0.00013 0.00029 -0.00159 -0.00131 1.90757 A9 2.17637 -0.00045 -0.00038 0.00019 -0.00019 2.17618 A10 1.85685 -0.00079 0.00056 -0.00270 -0.00214 1.85471 A11 1.73072 0.00078 -0.00048 0.00488 0.00441 1.73513 A12 1.93468 0.00016 0.00004 -0.00119 -0.00116 1.93352 A13 1.93921 -0.00009 -0.00001 -0.00069 -0.00070 1.93851 A14 1.94831 0.00006 -0.00002 0.00034 0.00032 1.94863 A15 1.93525 0.00005 0.00003 0.00032 0.00034 1.93560 A16 1.87744 0.00002 0.00000 0.00023 0.00023 1.87767 A17 1.87224 0.00001 0.00001 -0.00007 -0.00006 1.87217 A18 1.88841 -0.00004 -0.00001 -0.00013 -0.00013 1.88828 A19 1.99665 -0.00013 -0.00002 -0.00172 -0.00174 1.99491 A20 1.95419 -0.00005 -0.00003 -0.00039 -0.00042 1.95377 A21 1.82235 0.00009 0.00002 0.00101 0.00103 1.82338 A22 1.94112 0.00006 -0.00005 0.00117 0.00112 1.94224 A23 1.87283 0.00002 -0.00003 -0.00012 -0.00014 1.87268 A24 1.86600 0.00004 0.00012 0.00016 0.00029 1.86629 A25 1.92365 -0.00006 -0.00005 -0.00039 -0.00044 1.92321 A26 1.97475 -0.00012 0.00001 0.00005 0.00006 1.97481 A27 1.94257 0.00010 0.00004 0.00032 0.00037 1.94293 A28 1.87237 0.00006 -0.00002 -0.00006 -0.00008 1.87228 A29 1.87629 0.00001 0.00001 0.00007 0.00008 1.87637 A30 1.86993 0.00001 0.00001 0.00001 0.00002 1.86995 A31 1.92221 -0.00002 0.00003 0.00022 0.00025 1.92246 A32 1.93601 0.00009 0.00005 -0.00003 0.00002 1.93603 A33 1.96890 -0.00001 -0.00008 0.00023 0.00015 1.96905 A34 1.87287 -0.00001 0.00002 -0.00013 -0.00011 1.87276 A35 1.88499 -0.00001 0.00000 -0.00010 -0.00010 1.88489 A36 1.87535 -0.00004 -0.00001 -0.00021 -0.00022 1.87512 A37 2.10032 0.00005 0.00000 0.00003 0.00003 2.10036 A38 2.13930 -0.00002 0.00000 0.00006 0.00006 2.13936 A39 2.04356 -0.00003 0.00000 -0.00009 -0.00009 2.04347 A40 2.12444 0.00001 0.00000 0.00007 0.00007 2.12451 A41 2.09115 0.00004 0.00000 0.00015 0.00015 2.09131 A42 2.06758 -0.00005 0.00000 -0.00022 -0.00023 2.06736 A43 2.09373 0.00000 0.00000 -0.00003 -0.00003 2.09370 A44 2.09380 -0.00001 0.00000 -0.00002 -0.00002 2.09378 A45 2.09565 0.00001 0.00000 0.00005 0.00006 2.09571 A46 2.08657 0.00000 0.00000 0.00001 0.00001 2.08658 A47 2.09772 0.00002 0.00000 0.00013 0.00014 2.09786 A48 2.09889 -0.00002 0.00000 -0.00014 -0.00014 2.09875 A49 2.09535 0.00001 0.00000 0.00001 0.00001 2.09536 A50 2.09582 -0.00002 0.00000 -0.00017 -0.00017 2.09565 A51 2.09202 0.00002 0.00000 0.00016 0.00016 2.09218 A52 2.12272 0.00002 0.00000 0.00004 0.00004 2.12275 A53 2.09162 -0.00002 0.00000 -0.00017 -0.00017 2.09145 A54 2.06885 0.00001 0.00000 0.00014 0.00014 2.06898 A55 1.94069 0.00005 0.00000 -0.00055 -0.00055 1.94014 A56 1.92112 0.00004 0.00003 0.00059 0.00063 1.92175 A57 1.97777 0.00001 -0.00002 0.00073 0.00072 1.97849 A58 1.85650 -0.00001 0.00000 0.00015 0.00015 1.85665 A59 1.88502 -0.00007 -0.00001 -0.00084 -0.00085 1.88417 A60 1.87761 -0.00002 -0.00001 -0.00013 -0.00013 1.87748 D1 -0.05158 0.00062 -0.00006 0.00852 0.00846 -0.04312 D2 3.09008 -0.00024 0.00053 0.00275 0.00329 3.09337 D3 3.13146 0.00056 -0.00016 0.00541 0.00525 3.13671 D4 -0.01007 -0.00031 0.00044 -0.00036 0.00008 -0.00998 D5 2.05777 -0.00005 0.00028 0.00482 0.00509 2.06287 D6 -2.17267 0.00000 0.00030 0.00504 0.00534 -2.16733 D7 -0.06940 0.00001 0.00030 0.00580 0.00610 -0.06330 D8 -1.12458 0.00002 0.00037 0.00788 0.00825 -1.11633 D9 0.92817 0.00007 0.00039 0.00810 0.00850 0.93666 D10 3.03143 0.00008 0.00039 0.00887 0.00926 3.04069 D11 -2.35619 -0.00162 0.00000 0.00000 0.00000 -2.35619 D12 1.94776 -0.00083 -0.00080 0.00339 0.00259 1.95036 D13 -0.40161 -0.00073 -0.00079 0.00728 0.00649 -0.39512 D14 0.78534 -0.00078 -0.00058 0.00563 0.00505 0.79038 D15 -1.19389 0.00002 -0.00138 0.00902 0.00764 -1.18625 D16 2.73992 0.00011 -0.00138 0.01291 0.01154 2.75145 D17 0.88072 0.00005 0.00023 0.00118 0.00141 0.88214 D18 2.97646 0.00005 0.00021 0.00123 0.00144 2.97790 D19 -1.19975 0.00007 0.00021 0.00151 0.00172 -1.19803 D20 -1.07306 0.00026 -0.00025 0.00236 0.00211 -1.07095 D21 1.02268 0.00026 -0.00027 0.00241 0.00214 1.02482 D22 3.12965 0.00028 -0.00027 0.00269 0.00242 3.13207 D23 -2.93770 -0.00033 0.00001 -0.00143 -0.00142 -2.93913 D24 -0.84196 -0.00032 -0.00001 -0.00139 -0.00140 -0.84336 D25 1.26501 -0.00031 -0.00001 -0.00110 -0.00111 1.26389 D26 1.49165 -0.00029 0.00114 -0.00930 -0.00816 1.48348 D27 -0.73709 -0.00020 0.00124 -0.00910 -0.00786 -0.74495 D28 -2.74969 -0.00028 0.00110 -0.00969 -0.00858 -2.75828 D29 -2.79493 0.00029 0.00064 -0.00412 -0.00349 -2.79842 D30 1.25952 0.00037 0.00075 -0.00393 -0.00318 1.25633 D31 -0.75308 0.00030 0.00060 -0.00451 -0.00391 -0.75699 D32 -0.84806 -0.00018 0.00105 -0.00522 -0.00417 -0.85223 D33 -3.07680 -0.00009 0.00116 -0.00503 -0.00387 -3.08067 D34 1.19379 -0.00017 0.00102 -0.00561 -0.00459 1.18920 D35 2.99679 0.00010 -0.00010 0.00369 0.00358 3.00037 D36 -1.19009 0.00005 -0.00016 0.00337 0.00321 -1.18689 D37 0.91665 0.00005 -0.00011 0.00365 0.00354 0.92019 D38 -1.05101 -0.00004 -0.00020 0.00271 0.00251 -1.04850 D39 1.04529 -0.00009 -0.00026 0.00239 0.00213 1.04742 D40 -3.13115 -0.00009 -0.00021 0.00267 0.00247 -3.12868 D41 0.98415 0.00004 -0.00010 0.00348 0.00338 0.98753 D42 3.08045 -0.00001 -0.00015 0.00315 0.00300 3.08345 D43 -1.09599 0.00000 -0.00010 0.00344 0.00334 -1.09265 D44 -2.99964 -0.00012 -0.00004 -0.00691 -0.00695 -3.00659 D45 -0.92884 -0.00009 0.00003 -0.00696 -0.00692 -0.93576 D46 1.17607 -0.00008 0.00000 -0.00710 -0.00710 1.16898 D47 1.02548 0.00006 0.00005 -0.00522 -0.00517 1.02031 D48 3.09628 0.00009 0.00013 -0.00527 -0.00514 3.09114 D49 -1.08199 0.00010 0.00009 -0.00541 -0.00531 -1.08730 D50 -1.01384 -0.00001 0.00004 -0.00581 -0.00577 -1.01962 D51 1.05696 0.00002 0.00011 -0.00586 -0.00574 1.05121 D52 -3.12132 0.00003 0.00008 -0.00600 -0.00592 -3.12723 D53 1.16757 0.00003 0.00001 -0.00415 -0.00415 1.16342 D54 -1.97555 0.00002 0.00005 -0.00534 -0.00529 -1.98084 D55 -2.98997 -0.00007 -0.00002 -0.00567 -0.00570 -2.99567 D56 0.15010 -0.00008 0.00002 -0.00686 -0.00684 0.14326 D57 -0.90599 0.00002 -0.00003 -0.00428 -0.00430 -0.91029 D58 2.23409 0.00002 0.00001 -0.00546 -0.00544 2.22864 D59 -3.14155 0.00000 0.00004 -0.00093 -0.00089 3.14074 D60 0.00466 -0.00002 0.00003 -0.00114 -0.00112 0.00354 D61 0.00148 0.00001 0.00000 0.00019 0.00019 0.00167 D62 -3.13550 -0.00001 -0.00001 -0.00002 -0.00004 -3.13553 D63 3.14158 0.00000 -0.00005 0.00100 0.00095 -3.14065 D64 -0.00210 0.00000 -0.00004 0.00114 0.00110 -0.00100 D65 -0.00148 -0.00001 -0.00001 -0.00014 -0.00015 -0.00164 D66 3.13802 0.00000 0.00000 0.00000 -0.00001 3.13801 D67 -0.00080 0.00000 0.00001 0.00001 0.00002 -0.00079 D68 -3.13953 -0.00001 -0.00001 -0.00039 -0.00040 -3.13993 D69 3.13623 0.00001 0.00002 0.00022 0.00024 3.13648 D70 -0.00249 0.00000 0.00001 -0.00018 -0.00017 -0.00267 D71 0.00007 -0.00001 -0.00001 -0.00025 -0.00027 -0.00020 D72 -3.14070 0.00001 0.00000 0.00034 0.00033 -3.14037 D73 3.13879 0.00000 0.00000 0.00015 0.00015 3.13895 D74 -0.00197 0.00002 0.00001 0.00074 0.00075 -0.00122 D75 -0.00008 0.00001 0.00000 0.00030 0.00030 0.00022 D76 -3.14100 0.00001 0.00001 0.00053 0.00054 -3.14046 D77 3.14069 -0.00001 0.00000 -0.00029 -0.00030 3.14039 D78 -0.00023 0.00000 0.00000 -0.00006 -0.00006 -0.00029 D79 0.00082 0.00000 0.00001 -0.00010 -0.00009 0.00073 D80 -3.13871 0.00000 0.00000 -0.00023 -0.00023 -3.13895 D81 -3.14145 -0.00001 0.00000 -0.00033 -0.00033 3.14141 D82 0.00221 -0.00001 0.00000 -0.00047 -0.00047 0.00174 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.049597 0.001800 NO RMS Displacement 0.008918 0.001200 NO Predicted change in Energy=-8.594367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441173 0.439146 -0.245278 2 6 0 1.638195 0.289074 0.336985 3 6 0 2.136446 0.325347 1.771152 4 1 0 3.053102 0.939497 1.724183 5 6 0 2.587508 -1.096406 2.192796 6 1 0 3.273724 -1.528427 1.452743 7 1 0 3.105711 -1.086421 3.158687 8 1 0 1.728129 -1.771595 2.272613 9 14 0 1.236267 1.213842 3.220715 10 6 0 -0.114629 0.174216 4.055671 11 1 0 -0.481896 0.682797 4.955331 12 1 0 -0.978921 -0.007352 3.409301 13 1 0 0.269618 -0.805221 4.364103 14 6 0 0.576619 2.915684 2.708147 15 1 0 0.193270 3.451834 3.584550 16 1 0 1.373973 3.530000 2.273060 17 1 0 -0.228965 2.853900 1.970702 18 6 0 2.599585 1.514460 4.514331 19 6 0 3.655783 2.405572 4.241084 20 6 0 4.669417 2.648209 5.168443 21 6 0 4.652551 2.000489 6.405492 22 6 0 3.618042 1.113540 6.703634 23 6 0 2.607568 0.877241 5.768218 24 1 0 1.811797 0.183097 6.027228 25 1 0 3.595999 0.605404 7.664702 26 1 0 5.439809 2.187545 7.131431 27 1 0 5.470411 3.343136 4.928112 28 1 0 3.690561 2.927568 3.286073 29 6 0 -0.918809 0.663983 0.350361 30 1 0 -1.340400 1.625461 0.025111 31 1 0 -1.615280 -0.112236 0.005246 32 1 0 -0.921395 0.647439 1.439732 33 1 0 0.431767 0.355440 -1.333394 34 1 0 2.457858 0.090380 -0.359804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339557 0.000000 3 C 2.636834 1.518686 0.000000 4 H 3.309275 2.085504 1.104375 0.000000 5 C 3.592892 2.502955 1.550039 2.140391 0.000000 6 H 3.844212 2.687598 2.198013 2.492589 1.097822 7 H 4.584113 3.465197 2.204045 2.482924 1.096166 8 H 3.589346 2.828621 2.194391 3.066977 1.095803 9 Si 3.639428 3.054937 1.923792 2.369760 2.867004 10 C 4.344798 4.112689 3.210795 4.006995 3.519422 11 H 5.287510 5.096952 4.137932 4.796084 4.496488 12 H 3.946135 4.046763 3.535497 4.471394 3.922415 13 H 4.777476 4.391830 3.389193 4.214381 3.189354 14 C 3.856723 3.694379 3.165576 3.317601 4.517314 15 H 4.879070 4.757892 4.103567 4.236914 5.325020 16 H 4.094572 3.784415 3.332128 3.135514 4.783591 17 H 3.345249 3.568424 3.468223 3.807582 4.856620 18 C 5.335628 4.458258 3.025478 2.884647 3.493751 19 C 5.859010 4.877726 3.568793 2.974457 4.195300 20 C 7.215704 6.172261 4.832516 4.170743 5.216412 21 C 8.025349 6.988709 5.532990 5.059505 5.621562 22 C 7.670377 6.718166 5.210158 5.014418 5.127721 23 C 6.406819 5.548325 4.062397 4.068980 4.084033 24 H 6.425613 5.693877 4.270809 4.541935 4.116033 25 H 8.517532 7.591343 6.078047 5.974623 5.818502 26 H 9.080700 8.013798 6.566017 6.040888 6.581039 27 H 7.777555 6.715030 5.494431 4.678251 5.958408 28 H 5.405664 4.457687 3.388482 2.607352 4.313276 29 C 1.501629 2.584377 3.386430 4.211814 4.334489 30 H 2.157419 3.279516 4.102123 4.760278 5.247464 31 H 2.143778 3.294875 4.169575 5.084749 4.839152 32 H 2.176980 2.809978 3.092568 3.995352 3.990050 33 H 1.091371 2.061563 3.541899 4.069558 4.380536 34 H 2.049822 1.094003 2.167831 2.327727 2.817984 6 7 8 9 10 6 H 0.000000 7 H 1.770266 0.000000 8 H 1.766404 1.775478 0.000000 9 Si 3.846686 2.964773 3.170750 0.000000 10 C 4.599475 3.572727 3.218887 1.898129 0.000000 11 H 5.591272 4.385087 4.255023 2.498596 1.096781 12 H 4.922071 4.232189 3.425308 2.536521 1.094423 13 H 4.245433 3.094435 2.726805 2.513635 1.096392 14 C 5.347947 4.755643 4.846262 1.895819 3.131979 15 H 6.231917 5.409199 5.600105 2.495762 3.325587 16 H 5.465314 5.009451 5.313411 2.506312 4.081044 17 H 5.633995 5.296934 5.031557 2.529670 3.397186 18 C 4.368861 2.976327 4.072210 1.903274 3.061631 19 C 4.837061 3.697051 5.003944 2.883649 4.385126 20 C 5.761828 4.520150 6.047452 4.199711 5.499636 21 C 6.235714 4.739564 6.313600 4.736308 5.619869 22 C 5.888158 4.203447 5.615134 4.220621 4.671924 23 C 4.985411 3.303599 4.473141 2.912651 3.292023 24 H 5.098280 3.393290 4.233787 3.044697 2.756489 25 H 6.576134 4.838060 6.181722 5.068289 5.194207 26 H 7.123754 5.652395 7.284194 5.823364 6.660749 27 H 6.374618 5.323876 6.871450 5.037567 6.480423 28 H 4.836398 4.058373 5.192338 2.994109 4.759485 29 C 4.857905 5.210314 4.078403 3.631203 3.823075 30 H 5.768473 6.077953 5.099718 4.125594 4.455787 31 H 5.291806 5.760294 4.367242 4.497671 4.328967 32 H 4.725843 4.709423 3.683123 2.854509 2.778119 33 H 4.403208 5.422890 4.382707 4.703614 5.419725 34 H 2.563494 3.766212 3.305915 3.946462 5.110884 11 12 13 14 15 11 H 0.000000 12 H 1.764525 0.000000 13 H 1.768763 1.762695 0.000000 14 C 3.340071 3.384593 4.084309 0.000000 15 H 3.162666 3.656598 4.328516 1.096583 0.000000 16 H 4.329594 4.397728 4.938239 1.096566 1.766401 17 H 3.699416 3.289190 4.400696 1.093896 1.772093 18 C 3.222060 4.042612 3.291237 3.052560 3.226184 19 C 4.538555 5.290988 4.668023 3.477263 3.676234 20 C 5.517634 6.484621 5.650785 4.782844 4.815644 21 C 5.495618 6.687455 5.590114 5.578634 5.472595 22 C 4.477901 5.765510 4.512981 5.334969 5.188966 23 C 3.200527 4.382909 3.204407 4.200481 4.150393 24 H 2.580637 3.831177 2.474080 4.473141 4.389868 25 H 4.896519 6.278041 4.893733 6.246718 6.027302 26 H 6.485851 7.737695 6.583740 6.614095 6.457938 27 H 6.519824 7.424719 6.676468 5.390748 5.446577 28 H 5.023426 5.516612 5.176748 3.167140 3.548941 29 C 4.625689 3.132319 4.436333 3.586868 4.412348 30 H 5.092418 3.774850 5.227545 3.540949 4.284552 31 H 5.140038 3.464614 4.799241 4.612852 5.365153 32 H 3.543141 2.076358 3.475727 2.999644 3.702344 33 H 6.363176 4.961333 5.816778 4.786428 5.816417 34 H 6.102767 5.101682 5.282594 4.575339 5.655586 16 17 18 19 20 16 H 0.000000 17 H 1.765769 0.000000 18 C 3.253893 4.032970 0.000000 19 C 3.216226 4.521825 1.408651 0.000000 20 C 4.474455 5.853376 2.448969 1.395106 0.000000 21 C 5.492310 6.650178 2.833263 2.417085 1.396465 22 C 5.523143 6.342631 2.447660 2.781173 2.411930 23 C 4.557961 5.135585 1.406536 2.401393 2.783394 24 H 5.048487 5.268140 2.163792 3.395584 3.870437 25 H 6.523838 7.218568 3.426961 3.868506 3.399498 26 H 6.475877 7.694944 3.920348 3.403585 2.158481 27 H 4.885185 6.439606 3.428836 2.154974 1.087325 28 H 2.599173 4.135011 2.166961 1.088915 2.139981 29 C 4.143389 2.810183 5.517342 6.252820 7.640638 30 H 4.006040 2.555322 5.974019 6.583680 7.976075 31 H 5.229197 3.818750 6.383031 7.215663 8.589300 32 H 3.777871 2.372733 4.754176 5.647049 7.011672 33 H 4.896131 4.194749 6.343395 6.758116 8.092488 34 H 4.465172 4.504144 5.079890 5.288035 6.480354 21 22 23 24 25 21 C 0.000000 22 C 1.394910 0.000000 23 C 2.418628 1.397104 0.000000 24 H 3.393505 2.141442 1.087278 0.000000 25 H 2.155962 1.087355 2.155816 2.458260 0.000000 26 H 1.087085 2.157622 3.405414 4.289470 2.487405 27 H 2.157371 3.399242 3.870697 4.957758 4.300875 28 H 3.393475 3.869842 3.396728 4.309966 4.957195 29 C 8.336121 7.819796 6.467920 6.317775 8.595726 30 H 8.761584 8.333719 7.009248 6.931245 9.152699 31 H 9.203937 8.588283 7.212722 6.935153 9.291916 32 H 7.586724 6.966521 5.589470 5.360137 7.691480 33 H 8.967249 8.678761 7.445756 7.490857 9.541519 34 H 7.364402 7.230840 6.180147 6.420293 8.121164 26 27 28 29 30 26 H 0.000000 27 H 2.488160 0.000000 28 H 4.288856 2.457002 0.000000 29 C 9.419989 8.303964 5.915109 0.000000 30 H 9.838036 8.566036 6.135138 1.099075 0.000000 31 H 10.288139 9.294151 6.939466 1.098495 1.759417 32 H 8.673655 7.764713 5.466087 1.089500 1.770098 33 H 10.004518 8.574423 6.210883 2.180432 2.568865 34 H 8.331191 6.900577 4.781382 3.497890 4.114777 31 32 33 34 31 H 0.000000 32 H 1.765314 0.000000 33 H 2.490196 3.099442 0.000000 34 H 4.094480 3.868849 2.263444 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1772852 0.3337171 0.3255314 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7064808248 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000624 0.000570 -0.001085 Rot= 1.000000 -0.000069 0.000066 -0.000008 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) = -796.929625884 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 -0.000409588 -0.002293061 0.000208802 2 6 0.000794838 0.003237226 -0.000296506 3 6 -0.001459731 0.000683598 0.000358643 4 1 0.001073171 -0.001640898 -0.000306000 5 6 -0.000020292 -0.000070126 0.000072017 6 1 -0.000008061 0.000002521 -0.000004494 7 1 -0.000004870 -0.000004962 -0.000006465 8 1 -0.000003714 -0.000016791 0.000002205 9 14 -0.000029172 0.000076422 0.000008829 10 6 0.000043618 -0.000092474 0.000033459 11 1 0.000001381 0.000027508 -0.000004360 12 1 -0.000026871 0.000003801 -0.000043912 13 1 -0.000015340 0.000031973 -0.000017823 14 6 0.000072432 -0.000061780 -0.000026918 15 1 -0.000015181 0.000008262 0.000013504 16 1 -0.000013484 0.000000754 -0.000000980 17 1 -0.000019119 0.000049106 0.000020066 18 6 0.000006849 -0.000013305 -0.000007103 19 6 -0.000022251 0.000002221 0.000003375 20 6 0.000015927 -0.000000657 0.000010966 21 6 0.000019695 0.000012034 -0.000012989 22 6 -0.000015785 -0.000009626 -0.000019267 23 6 0.000019551 0.000008419 0.000019086 24 1 -0.000012252 -0.000009073 0.000000664 25 1 0.000003889 -0.000001321 -0.000001508 26 1 0.000002671 -0.000007560 0.000000064 27 1 0.000005357 -0.000007339 -0.000008891 28 1 0.000022895 -0.000007084 -0.000005353 29 6 0.000075290 0.000048160 -0.000018069 30 1 -0.000018826 0.000003793 0.000009066 31 1 -0.000016090 -0.000005552 0.000001901 32 1 -0.000013020 -0.000007430 0.000029453 33 1 -0.000018420 0.000006615 -0.000003549 34 1 -0.000015498 0.000046628 -0.000007912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237226 RMS 0.000478958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578875 RMS 0.000192879 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= -9.44D-06 DEPred=-8.59D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.2561D+00 1.2177D-01 Trust test= 1.10D+00 RLast= 4.06D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00063 0.00181 0.00216 0.00276 Eigenvalues --- 0.00565 0.01286 0.01434 0.02008 0.02060 Eigenvalues --- 0.02091 0.02139 0.02166 0.02269 0.02336 Eigenvalues --- 0.02383 0.02401 0.02512 0.02817 0.02951 Eigenvalues --- 0.03284 0.03527 0.03759 0.04427 0.04760 Eigenvalues --- 0.04810 0.05160 0.05389 0.05404 0.05613 Eigenvalues --- 0.06835 0.07029 0.07984 0.09735 0.11723 Eigenvalues --- 0.12520 0.12768 0.12903 0.13576 0.13706 Eigenvalues --- 0.14177 0.14431 0.14659 0.15080 0.15228 Eigenvalues --- 0.15508 0.15735 0.15918 0.15995 0.16072 Eigenvalues --- 0.16175 0.16369 0.16471 0.16576 0.17002 Eigenvalues --- 0.17263 0.18590 0.18923 0.19808 0.20014 Eigenvalues --- 0.20225 0.21924 0.21994 0.23149 0.27844 Eigenvalues --- 0.29429 0.32602 0.33626 0.33720 0.33828 Eigenvalues --- 0.33891 0.34009 0.34039 0.34069 0.34132 Eigenvalues --- 0.34329 0.34380 0.34490 0.34561 0.34651 Eigenvalues --- 0.34767 0.34939 0.35095 0.35128 0.35137 Eigenvalues --- 0.35159 0.35245 0.36293 0.41484 0.41641 Eigenvalues --- 0.45490 0.45692 0.45787 0.46615 0.60679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.85173138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11322 -0.11322 Iteration 1 RMS(Cart)= 0.00432933 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 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 2.53140 -0.00001 0.00000 0.00002 0.00002 2.53142 R2 2.83767 -0.00003 0.00000 -0.00014 -0.00014 2.83752 R3 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R4 2.86990 -0.00007 -0.00005 -0.00013 -0.00018 2.86972 R5 2.06737 -0.00001 -0.00001 -0.00001 -0.00003 2.06734 R6 2.08697 -0.00001 0.00000 -0.00003 -0.00003 2.08694 R7 2.92915 0.00009 0.00008 0.00030 0.00038 2.92953 R8 3.63544 -0.00001 0.00003 0.00002 0.00005 3.63549 R9 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R10 2.07145 -0.00001 0.00000 -0.00004 -0.00004 2.07141 R11 2.07077 0.00001 0.00000 0.00001 0.00002 2.07078 R12 3.58694 0.00000 0.00005 0.00000 0.00005 3.58699 R13 3.58258 -0.00001 -0.00006 -0.00007 -0.00012 3.58246 R14 3.59667 0.00001 -0.00001 0.00008 0.00007 3.59674 R15 2.07261 0.00001 0.00002 0.00001 0.00003 2.07264 R16 2.06816 0.00005 -0.00001 0.00008 0.00007 2.06823 R17 2.07188 -0.00004 -0.00002 -0.00009 -0.00012 2.07176 R18 2.07224 0.00002 0.00000 0.00007 0.00006 2.07230 R19 2.07221 -0.00001 -0.00001 -0.00002 -0.00003 2.07218 R20 2.06716 0.00000 0.00004 0.00002 0.00006 2.06722 R21 2.66196 0.00001 -0.00001 0.00000 -0.00001 2.66196 R22 2.65797 0.00000 0.00003 0.00000 0.00002 2.65799 R23 2.63637 0.00001 0.00000 0.00004 0.00004 2.63641 R24 2.05775 0.00000 0.00001 0.00002 0.00003 2.05778 R25 2.63894 -0.00001 0.00000 -0.00003 -0.00003 2.63891 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63600 0.00001 0.00001 0.00003 0.00004 2.63604 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64014 -0.00002 -0.00002 -0.00003 -0.00005 2.64009 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05466 0.00002 -0.00001 0.00003 0.00002 2.05468 R32 2.07695 0.00001 -0.00001 0.00002 0.00000 2.07696 R33 2.07586 0.00001 0.00001 0.00004 0.00005 2.07591 R34 2.05886 0.00003 0.00001 -0.00005 -0.00004 2.05882 A1 2.28321 -0.00006 0.00002 0.00007 0.00009 2.28330 A2 2.01804 0.00004 0.00002 0.00004 0.00006 2.01810 A3 1.98139 0.00001 -0.00003 -0.00007 -0.00010 1.98129 A4 2.34756 -0.00012 -0.00015 0.00019 0.00003 2.34759 A5 1.99655 0.00004 0.00002 -0.00020 -0.00017 1.99638 A6 1.93906 0.00008 0.00013 0.00001 0.00014 1.93920 A7 1.81876 0.00004 0.00009 0.00049 0.00059 1.81935 A8 1.90757 -0.00016 -0.00015 0.00022 0.00007 1.90764 A9 2.17618 0.00012 -0.00002 -0.00009 -0.00012 2.17606 A10 1.85471 -0.00056 -0.00024 0.00033 0.00009 1.85480 A11 1.73513 0.00049 0.00050 0.00009 0.00059 1.73572 A12 1.93352 0.00000 -0.00013 -0.00082 -0.00095 1.93257 A13 1.93851 -0.00001 -0.00008 -0.00003 -0.00011 1.93840 A14 1.94863 0.00000 0.00004 0.00001 0.00004 1.94867 A15 1.93560 0.00002 0.00004 0.00008 0.00012 1.93571 A16 1.87767 0.00000 0.00003 0.00001 0.00003 1.87771 A17 1.87217 0.00000 -0.00001 -0.00007 -0.00007 1.87210 A18 1.88828 -0.00001 -0.00002 0.00000 -0.00002 1.88826 A19 1.99491 -0.00006 -0.00020 -0.00052 -0.00072 1.99419 A20 1.95377 0.00003 -0.00005 0.00057 0.00052 1.95430 A21 1.82338 0.00001 0.00012 -0.00008 0.00003 1.82342 A22 1.94224 0.00002 0.00013 0.00031 0.00044 1.94268 A23 1.87268 0.00002 -0.00002 0.00005 0.00003 1.87272 A24 1.86629 -0.00002 0.00003 -0.00039 -0.00035 1.86594 A25 1.92321 -0.00002 -0.00005 0.00011 0.00006 1.92328 A26 1.97481 -0.00003 0.00001 -0.00002 -0.00001 1.97480 A27 1.94293 0.00001 0.00004 -0.00025 -0.00021 1.94272 A28 1.87228 0.00002 -0.00001 0.00003 0.00002 1.87230 A29 1.87637 0.00002 0.00001 0.00019 0.00020 1.87657 A30 1.86995 0.00001 0.00000 -0.00004 -0.00004 1.86991 A31 1.92246 -0.00002 0.00003 -0.00047 -0.00044 1.92202 A32 1.93603 0.00001 0.00000 -0.00009 -0.00009 1.93594 A33 1.96905 0.00007 0.00002 0.00090 0.00092 1.96997 A34 1.87276 0.00000 -0.00001 -0.00005 -0.00006 1.87270 A35 1.88489 -0.00004 -0.00001 -0.00034 -0.00036 1.88453 A36 1.87512 -0.00003 -0.00003 0.00001 -0.00001 1.87511 A37 2.10036 0.00003 0.00000 -0.00001 -0.00001 2.10035 A38 2.13936 -0.00003 0.00001 0.00002 0.00003 2.13939 A39 2.04347 0.00000 -0.00001 -0.00001 -0.00002 2.04344 A40 2.12451 0.00000 0.00001 0.00003 0.00004 2.12455 A41 2.09131 0.00001 0.00002 0.00008 0.00010 2.09140 A42 2.06736 -0.00002 -0.00003 -0.00011 -0.00014 2.06722 A43 2.09370 0.00000 0.00000 -0.00002 -0.00003 2.09367 A44 2.09378 0.00000 0.00000 -0.00003 -0.00003 2.09375 A45 2.09571 0.00000 0.00001 0.00005 0.00006 2.09576 A46 2.08658 0.00000 0.00000 -0.00002 -0.00002 2.08656 A47 2.09786 0.00001 0.00002 0.00006 0.00007 2.09793 A48 2.09875 0.00000 -0.00002 -0.00003 -0.00005 2.09870 A49 2.09536 0.00001 0.00000 0.00005 0.00005 2.09541 A50 2.09565 0.00000 -0.00002 -0.00002 -0.00004 2.09561 A51 2.09218 0.00000 0.00002 -0.00003 -0.00001 2.09217 A52 2.12275 0.00000 0.00000 -0.00003 -0.00002 2.12273 A53 2.09145 0.00000 -0.00002 0.00000 -0.00002 2.09143 A54 2.06898 0.00000 0.00002 0.00002 0.00004 2.06902 A55 1.94014 0.00002 -0.00006 -0.00005 -0.00011 1.94003 A56 1.92175 0.00000 0.00007 0.00014 0.00022 1.92197 A57 1.97849 0.00001 0.00008 -0.00002 0.00006 1.97855 A58 1.85665 -0.00001 0.00002 -0.00004 -0.00002 1.85663 A59 1.88417 -0.00001 -0.00010 -0.00002 -0.00011 1.88406 A60 1.87748 -0.00001 -0.00002 -0.00002 -0.00003 1.87745 D1 -0.04312 0.00042 0.00096 0.00088 0.00184 -0.04128 D2 3.09337 -0.00039 0.00037 0.00154 0.00191 3.09528 D3 3.13671 0.00041 0.00059 -0.00026 0.00033 3.13704 D4 -0.00998 -0.00041 0.00001 0.00039 0.00040 -0.00959 D5 2.06287 0.00000 0.00058 -0.00120 -0.00063 2.06224 D6 -2.16733 0.00000 0.00060 -0.00120 -0.00059 -2.16792 D7 -0.06330 -0.00002 0.00069 -0.00113 -0.00044 -0.06374 D8 -1.11633 0.00001 0.00093 -0.00007 0.00086 -1.11547 D9 0.93666 0.00001 0.00096 -0.00006 0.00090 0.93756 D10 3.04069 0.00000 0.00105 0.00000 0.00105 3.04174 D11 -2.35619 -0.00158 0.00000 0.00000 0.00000 -2.35619 D12 1.95036 -0.00089 0.00029 -0.00071 -0.00042 1.94994 D13 -0.39512 -0.00082 0.00073 0.00049 0.00122 -0.39390 D14 0.79038 -0.00079 0.00057 -0.00064 -0.00007 0.79032 D15 -1.18625 -0.00010 0.00086 -0.00135 -0.00048 -1.18674 D16 2.75145 -0.00003 0.00131 -0.00015 0.00116 2.75261 D17 0.88214 -0.00011 0.00016 0.00056 0.00072 0.88286 D18 2.97790 -0.00011 0.00016 0.00056 0.00072 2.97862 D19 -1.19803 -0.00010 0.00020 0.00061 0.00081 -1.19722 D20 -1.07095 0.00020 0.00024 -0.00027 -0.00003 -1.07098 D21 1.02482 0.00020 0.00024 -0.00027 -0.00003 1.02479 D22 3.13207 0.00020 0.00027 -0.00022 0.00006 3.13213 D23 -2.93913 -0.00009 -0.00016 -0.00019 -0.00035 -2.93948 D24 -0.84336 -0.00010 -0.00016 -0.00019 -0.00035 -0.84371 D25 1.26389 -0.00009 -0.00013 -0.00014 -0.00026 1.26363 D26 1.48348 -0.00024 -0.00092 -0.00129 -0.00222 1.48127 D27 -0.74495 -0.00025 -0.00089 -0.00178 -0.00267 -0.74762 D28 -2.75828 -0.00024 -0.00097 -0.00155 -0.00253 -2.76080 D29 -2.79842 0.00028 -0.00039 -0.00061 -0.00101 -2.79942 D30 1.25633 0.00028 -0.00036 -0.00110 -0.00146 1.25487 D31 -0.75699 0.00028 -0.00044 -0.00088 -0.00132 -0.75831 D32 -0.85223 -0.00011 -0.00047 -0.00047 -0.00094 -0.85317 D33 -3.08067 -0.00012 -0.00044 -0.00096 -0.00140 -3.08206 D34 1.18920 -0.00012 -0.00052 -0.00073 -0.00125 1.18794 D35 3.00037 0.00000 0.00041 0.00432 0.00473 3.00510 D36 -1.18689 -0.00001 0.00036 0.00443 0.00479 -1.18210 D37 0.92019 -0.00001 0.00040 0.00417 0.00457 0.92476 D38 -1.04850 0.00002 0.00028 0.00494 0.00523 -1.04327 D39 1.04742 0.00000 0.00024 0.00505 0.00529 1.05272 D40 -3.12868 0.00000 0.00028 0.00480 0.00508 -3.12361 D41 0.98753 0.00001 0.00038 0.00468 0.00506 0.99259 D42 3.08345 0.00000 0.00034 0.00479 0.00513 3.08858 D43 -1.09265 0.00000 0.00038 0.00453 0.00491 -1.08775 D44 -3.00659 -0.00002 -0.00079 0.00550 0.00471 -3.00188 D45 -0.93576 -0.00002 -0.00078 0.00508 0.00430 -0.93146 D46 1.16898 0.00000 -0.00080 0.00566 0.00486 1.17383 D47 1.02031 0.00002 -0.00059 0.00547 0.00489 1.02520 D48 3.09114 0.00002 -0.00058 0.00506 0.00447 3.09562 D49 -1.08730 0.00003 -0.00060 0.00563 0.00503 -1.08227 D50 -1.01962 0.00000 -0.00065 0.00547 0.00482 -1.01480 D51 1.05121 -0.00001 -0.00065 0.00506 0.00441 1.05562 D52 -3.12723 0.00001 -0.00067 0.00563 0.00496 -3.12227 D53 1.16342 0.00002 -0.00047 -0.00488 -0.00535 1.15807 D54 -1.98084 0.00002 -0.00060 -0.00545 -0.00605 -1.98689 D55 -2.99567 -0.00003 -0.00064 -0.00550 -0.00614 -3.00181 D56 0.14326 -0.00003 -0.00077 -0.00607 -0.00685 0.13641 D57 -0.91029 -0.00001 -0.00049 -0.00531 -0.00580 -0.91609 D58 2.22864 -0.00001 -0.00062 -0.00589 -0.00650 2.22214 D59 3.14074 0.00000 -0.00010 -0.00046 -0.00056 3.14018 D60 0.00354 -0.00001 -0.00013 -0.00079 -0.00091 0.00262 D61 0.00167 0.00000 0.00002 0.00008 0.00010 0.00177 D62 -3.13553 -0.00001 0.00000 -0.00024 -0.00025 -3.13578 D63 -3.14065 0.00000 0.00011 0.00052 0.00063 -3.14002 D64 -0.00100 0.00000 0.00012 0.00066 0.00078 -0.00022 D65 -0.00164 0.00000 -0.00002 -0.00003 -0.00005 -0.00169 D66 3.13801 0.00000 0.00000 0.00010 0.00010 3.13811 D67 -0.00079 0.00000 0.00000 -0.00009 -0.00009 -0.00088 D68 -3.13993 -0.00001 -0.00005 -0.00022 -0.00027 -3.14020 D69 3.13648 0.00001 0.00003 0.00023 0.00026 3.13673 D70 -0.00267 0.00000 -0.00002 0.00010 0.00008 -0.00259 D71 -0.00020 0.00000 -0.00003 0.00005 0.00002 -0.00018 D72 -3.14037 0.00000 0.00004 -0.00005 -0.00001 -3.14038 D73 3.13895 0.00000 0.00002 0.00018 0.00020 3.13915 D74 -0.00122 0.00000 0.00008 0.00008 0.00017 -0.00106 D75 0.00022 0.00000 0.00003 0.00000 0.00003 0.00026 D76 -3.14046 0.00000 0.00006 -0.00009 -0.00002 -3.14048 D77 3.14039 0.00000 -0.00003 0.00010 0.00007 3.14046 D78 -0.00029 0.00000 -0.00001 0.00002 0.00001 -0.00028 D79 0.00073 0.00000 -0.00001 -0.00001 -0.00002 0.00071 D80 -3.13895 0.00000 -0.00003 -0.00014 -0.00016 -3.13911 D81 3.14141 0.00000 -0.00004 0.00008 0.00004 3.14145 D82 0.00174 0.00000 -0.00005 -0.00005 -0.00011 0.00163 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.015093 0.001800 NO RMS Displacement 0.004329 0.001200 NO Predicted change in Energy=-7.671332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439564 0.438199 -0.244932 2 6 0 1.637435 0.289875 0.336056 3 6 0 2.137275 0.327434 1.769538 4 1 0 3.053193 0.942599 1.721853 5 6 0 2.590087 -1.093835 2.191678 6 1 0 3.276397 -1.525377 1.451436 7 1 0 3.108735 -1.082907 3.157296 8 1 0 1.731538 -1.770013 2.272164 9 14 0 1.236535 1.213962 3.219994 10 6 0 -0.113291 0.171548 4.053255 11 1 0 -0.484771 0.680643 4.950911 12 1 0 -0.975178 -0.014170 3.404792 13 1 0 0.273441 -0.805968 4.364446 14 6 0 0.575954 2.916198 2.710177 15 1 0 0.196889 3.452326 3.588496 16 1 0 1.372022 3.529971 2.272017 17 1 0 -0.233035 2.855954 1.976296 18 6 0 2.599595 1.513934 4.514089 19 6 0 3.658819 2.400983 4.239356 20 6 0 4.672022 2.643588 5.167225 21 6 0 4.651571 1.999996 6.406354 22 6 0 3.613950 1.117175 6.706023 23 6 0 2.604001 0.880830 5.770090 24 1 0 1.805853 0.189843 6.030264 25 1 0 3.589137 0.612260 7.668721 26 1 0 5.438432 2.186965 7.132746 27 1 0 5.475516 3.335149 4.925540 28 1 0 3.696666 2.919609 3.282609 29 6 0 -0.919704 0.663710 0.351890 30 1 0 -1.341745 1.624624 0.025549 31 1 0 -1.616609 -0.113118 0.008942 32 1 0 -0.921063 0.649073 1.441270 33 1 0 0.428921 0.353652 -1.332977 34 1 0 2.456433 0.091930 -0.361704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339567 0.000000 3 C 2.636775 1.518592 0.000000 4 H 3.309640 2.085870 1.104359 0.000000 5 C 3.592902 2.503105 1.550240 2.140623 0.000000 6 H 3.844595 2.688012 2.198112 2.492760 1.097820 7 H 4.584037 3.465350 2.204238 2.483195 1.096144 8 H 3.589034 2.828517 2.194661 3.067227 1.095811 9 Si 3.639050 3.054793 1.923821 2.370298 2.866263 10 C 4.341793 4.110549 3.210095 4.007066 3.517800 11 H 5.282988 5.094443 4.137755 4.797148 4.496319 12 H 3.940383 4.041699 3.532437 4.469392 3.917708 13 H 4.777229 4.391956 3.389989 4.215188 3.189144 14 C 3.858984 3.696048 3.166106 3.317919 4.517293 15 H 4.882522 4.759689 4.103493 4.235748 5.324103 16 H 4.094333 3.783730 3.330817 3.134247 4.782229 17 H 3.351385 3.574046 3.471964 3.811163 4.859757 18 C 5.335843 4.458703 3.025571 2.885959 3.492011 19 C 5.858751 4.876323 3.565769 2.971783 4.189144 20 C 7.215877 6.171619 4.830506 4.169480 5.211205 21 C 8.026195 6.989853 5.533463 5.061369 5.620053 22 C 7.671604 6.720678 5.212786 5.018653 5.129928 23 C 6.407901 5.550874 4.065525 4.073551 4.087117 24 H 6.427014 5.697577 4.275811 4.548066 4.122814 25 H 8.519156 7.594804 6.081890 5.980101 5.822959 26 H 9.081685 8.015082 6.566544 6.042812 6.579580 27 H 7.777333 6.713265 5.490952 4.674992 5.951100 28 H 5.404595 4.453999 3.382374 2.599728 4.303763 29 C 1.501553 2.584369 3.386433 4.211708 4.335023 30 H 2.157273 3.279250 4.102167 4.760050 5.247993 31 H 2.143887 3.295180 4.169584 5.084846 4.839674 32 H 2.176937 2.810060 3.092676 3.994946 3.991118 33 H 1.091377 2.061612 3.541859 4.070092 4.380531 34 H 2.049707 1.093988 2.167837 2.328297 2.818450 6 7 8 9 10 6 H 0.000000 7 H 1.770268 0.000000 8 H 1.766362 1.775457 0.000000 9 Si 3.846143 2.963895 3.169782 0.000000 10 C 4.597718 3.571814 3.216417 1.898152 0.000000 11 H 5.590996 4.386393 4.253636 2.498679 1.096796 12 H 4.916832 4.228687 3.419377 2.536559 1.094461 13 H 4.245106 3.093995 2.726366 2.513451 1.096329 14 C 5.348309 4.754759 4.846421 1.895755 3.132415 15 H 6.231206 5.406766 5.600063 2.495382 3.328020 16 H 5.464113 5.007847 5.312163 2.506175 4.081418 17 H 5.638054 5.298756 5.034546 2.530328 3.396195 18 C 4.367530 2.973835 4.069897 1.903312 3.061718 19 C 4.830637 3.689300 4.998146 2.883674 4.385639 20 C 5.756312 4.513362 6.042160 4.199775 5.500103 21 C 6.234627 4.737194 6.311187 4.736371 5.619983 22 C 5.891325 4.205837 5.615909 4.220648 4.671586 23 C 4.989261 3.307221 4.474779 2.912719 3.291547 24 H 5.105894 3.401667 4.239089 3.044760 2.755361 25 H 6.581940 4.843277 6.184556 5.068329 5.193630 26 H 7.122722 5.650111 7.281758 5.823427 6.660841 27 H 6.366336 5.314843 6.864434 5.037587 6.481051 28 H 4.825735 4.047406 5.184137 2.994227 4.760411 29 C 4.858845 5.210499 4.079160 3.630174 3.820030 30 H 5.769132 6.078267 5.100578 4.125608 4.454542 31 H 5.293088 5.760339 4.367787 4.495823 4.324057 32 H 4.727263 4.709966 3.684923 2.852751 2.775427 33 H 4.403615 5.422883 4.382215 4.703395 5.416517 34 H 2.564273 3.766842 3.305989 3.946602 5.108981 11 12 13 14 15 11 H 0.000000 12 H 1.764582 0.000000 13 H 1.768852 1.762648 0.000000 14 C 3.338223 3.387559 4.084438 0.000000 15 H 3.162762 3.663889 4.329091 1.096616 0.000000 16 H 4.329298 4.399257 4.938168 1.096552 1.766376 17 H 3.693736 3.290743 4.401074 1.093927 1.771915 18 C 3.224670 4.042850 3.288667 3.052140 3.222899 19 C 4.542600 5.291822 4.664865 3.479639 3.676125 20 C 5.521998 6.485423 5.647248 4.784263 4.813861 21 C 5.499183 6.687790 5.586667 5.577795 5.467520 22 C 4.480010 5.765254 4.510040 5.332230 5.181526 23 C 3.201818 4.382485 3.201973 4.197471 4.143204 24 H 2.579310 3.829994 2.472828 4.468628 4.381186 25 H 4.897743 6.277458 4.891160 6.242960 6.018435 26 H 6.489510 7.738025 6.580142 6.613213 6.452645 27 H 6.524727 7.425770 6.672725 5.393427 5.446588 28 H 5.027983 5.517981 5.173854 3.172780 3.553279 29 C 4.619573 3.127749 4.436683 3.587787 4.415742 30 H 5.087700 3.773499 5.229017 3.543016 4.289811 31 H 5.131683 3.457314 4.798202 4.613108 5.367902 32 H 3.536796 2.073219 3.476915 2.998507 3.703866 33 H 6.358381 4.955123 5.816315 4.789088 5.820354 34 H 6.100913 5.096440 5.282818 4.577023 5.657020 16 17 18 19 20 16 H 0.000000 17 H 1.765774 0.000000 18 C 3.255491 4.033014 0.000000 19 C 3.220943 4.524927 1.408648 0.000000 20 C 4.478605 5.855486 2.449012 1.395126 0.000000 21 C 5.494452 6.649621 2.833289 2.417070 1.396449 22 C 5.523426 6.339792 2.447633 2.781119 2.411919 23 C 4.557657 5.132520 1.406549 2.401386 2.783429 24 H 5.046690 5.263067 2.163800 3.395582 3.870482 25 H 6.523270 7.214352 3.426940 3.868453 3.399473 26 H 6.478120 7.694288 3.920374 3.403606 2.158509 27 H 4.890583 6.443230 3.428854 2.154971 1.087323 28 H 2.607260 4.141625 2.167033 1.088931 2.139926 29 C 4.141781 2.813564 5.516543 6.252470 7.640338 30 H 4.005183 2.559457 5.974395 6.585176 7.977500 31 H 5.227382 3.821014 6.381224 7.214378 8.588026 32 H 3.774646 2.372753 4.752392 5.645688 7.010238 33 H 4.896369 4.201308 6.343994 6.758307 8.093228 34 H 4.464589 4.509912 5.080940 5.286512 6.479880 21 22 23 24 25 21 C 0.000000 22 C 1.394931 0.000000 23 C 2.418658 1.397078 0.000000 24 H 3.393554 2.141450 1.087287 0.000000 25 H 2.155956 1.087356 2.155788 2.458268 0.000000 26 H 1.087085 2.157610 3.405411 4.289475 2.487340 27 H 2.157390 3.399258 3.870729 4.957801 4.300883 28 H 3.393423 3.869803 3.396778 4.310036 4.957157 29 C 8.335544 7.818865 6.466880 6.316419 8.594668 30 H 8.762157 8.333375 7.008701 6.929832 9.151860 31 H 9.202294 8.586225 7.210569 6.932629 9.289681 32 H 7.584939 6.964416 5.587349 5.357782 7.689240 33 H 8.968750 8.680605 7.447312 7.492670 9.543816 34 H 7.366543 7.234897 6.184095 6.425737 8.126591 26 27 28 29 30 26 H 0.000000 27 H 2.488265 0.000000 28 H 4.288831 2.456868 0.000000 29 C 9.419460 8.303836 5.915156 0.000000 30 H 9.838662 8.568013 6.137671 1.099077 0.000000 31 H 10.286524 9.293100 6.938676 1.098523 1.759424 32 H 8.671862 7.763463 5.465280 1.089480 1.770011 33 H 10.006234 8.574759 6.210147 2.180299 2.568311 34 H 8.333563 6.898426 4.776501 3.497778 4.114033 31 32 33 34 31 H 0.000000 32 H 1.765300 0.000000 33 H 2.490546 3.099384 0.000000 34 H 4.095009 3.868928 2.263333 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777440 0.3338187 0.3254514 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7396024189 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000110 0.000268 -0.000422 Rot= 1.000000 -0.000004 0.000031 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) = -796.929626676 A.U. after 7 cycles NFock= 7 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 -0.000377670 -0.002207884 0.000194614 2 6 0.000807151 0.003241790 -0.000343859 3 6 -0.001512463 0.000620021 0.000496184 4 1 0.001066182 -0.001643585 -0.000331513 5 6 -0.000012110 -0.000033532 -0.000006211 6 1 -0.000003050 -0.000001724 -0.000004557 7 1 0.000001285 0.000005158 -0.000003776 8 1 -0.000008359 0.000005871 -0.000001638 9 14 0.000001487 0.000006537 -0.000007075 10 6 0.000000167 -0.000018645 0.000026563 11 1 0.000003176 0.000004378 0.000000641 12 1 -0.000007134 0.000009532 -0.000001972 13 1 0.000000563 0.000010151 -0.000003632 14 6 0.000014552 -0.000018261 -0.000010462 15 1 -0.000002060 0.000007833 0.000003216 16 1 0.000000903 0.000004390 0.000001684 17 1 -0.000000783 0.000008144 0.000009113 18 6 0.000004401 0.000000486 -0.000002674 19 6 0.000005342 0.000003850 -0.000004639 20 6 0.000003788 -0.000006480 -0.000003892 21 6 0.000004436 -0.000002712 -0.000002302 22 6 0.000005689 -0.000000388 -0.000000945 23 6 0.000007578 0.000000443 -0.000004712 24 1 -0.000003407 -0.000000806 0.000003326 25 1 0.000003554 -0.000001933 -0.000001854 26 1 0.000005254 -0.000004725 -0.000003846 27 1 0.000004474 -0.000002946 -0.000003452 28 1 0.000007483 -0.000004575 -0.000002858 29 6 0.000019111 0.000012944 0.000005888 30 1 -0.000011313 0.000004154 0.000001121 31 1 -0.000006243 0.000001784 0.000000912 32 1 -0.000012723 0.000001813 0.000004387 33 1 -0.000005657 -0.000000885 0.000000424 34 1 -0.000003604 -0.000000196 -0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241790 RMS 0.000476977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562737 RMS 0.000189577 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= -7.92D-07 DEPred=-7.67D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.65D-02 DXMaxT set to 7.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00040 0.00065 0.00179 0.00213 0.00278 Eigenvalues --- 0.00537 0.01287 0.01445 0.02008 0.02059 Eigenvalues --- 0.02087 0.02139 0.02165 0.02271 0.02316 Eigenvalues --- 0.02382 0.02393 0.02515 0.02814 0.02950 Eigenvalues --- 0.03246 0.03524 0.03760 0.04411 0.04750 Eigenvalues --- 0.04811 0.05160 0.05387 0.05407 0.05665 Eigenvalues --- 0.06821 0.07024 0.08017 0.09912 0.11713 Eigenvalues --- 0.12437 0.12748 0.12945 0.13573 0.13705 Eigenvalues --- 0.14183 0.14342 0.14614 0.14961 0.15216 Eigenvalues --- 0.15523 0.15710 0.15919 0.15995 0.16072 Eigenvalues --- 0.16161 0.16378 0.16463 0.16554 0.17005 Eigenvalues --- 0.17251 0.18577 0.18870 0.19808 0.20004 Eigenvalues --- 0.20227 0.21931 0.21991 0.23146 0.27737 Eigenvalues --- 0.29782 0.32605 0.33642 0.33707 0.33834 Eigenvalues --- 0.33895 0.34009 0.34040 0.34074 0.34129 Eigenvalues --- 0.34305 0.34356 0.34480 0.34579 0.34646 Eigenvalues --- 0.34794 0.34924 0.35096 0.35128 0.35137 Eigenvalues --- 0.35159 0.35234 0.36328 0.41476 0.41633 Eigenvalues --- 0.45501 0.45719 0.46613 0.46747 0.60909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.17326772D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02102 -0.00859 -0.01244 Iteration 1 RMS(Cart)= 0.00066806 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53142 0.00001 0.00000 0.00000 0.00000 2.53142 R2 2.83752 0.00000 0.00000 -0.00001 -0.00002 2.83751 R3 2.06240 0.00000 0.00000 0.00001 0.00001 2.06241 R4 2.86972 -0.00002 -0.00001 -0.00008 -0.00009 2.86963 R5 2.06734 0.00000 0.00000 0.00001 0.00000 2.06734 R6 2.08694 -0.00001 0.00000 -0.00003 -0.00003 2.08690 R7 2.92953 0.00001 0.00002 0.00008 0.00010 2.92963 R8 3.63549 0.00000 0.00000 -0.00007 -0.00007 3.63543 R9 2.07458 0.00000 0.00000 0.00001 0.00001 2.07459 R10 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R11 2.07078 0.00000 0.00000 0.00000 0.00000 2.07078 R12 3.58699 0.00001 0.00001 0.00006 0.00007 3.58705 R13 3.58246 0.00000 -0.00001 -0.00003 -0.00003 3.58242 R14 3.59674 0.00000 0.00000 0.00002 0.00002 3.59676 R15 2.07264 0.00000 0.00000 -0.00001 0.00000 2.07264 R16 2.06823 0.00001 0.00000 0.00003 0.00003 2.06826 R17 2.07176 -0.00001 -0.00001 -0.00002 -0.00003 2.07173 R18 2.07230 0.00001 0.00000 0.00002 0.00002 2.07233 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.06722 0.00000 0.00001 -0.00001 0.00000 2.06722 R21 2.66196 0.00001 0.00000 0.00001 0.00001 2.66197 R22 2.65799 0.00000 0.00000 0.00000 0.00001 2.65800 R23 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05779 R25 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63604 0.00000 0.00000 -0.00001 -0.00001 2.63603 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05468 0.00001 0.00000 0.00001 0.00001 2.05469 R32 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 R33 2.07591 0.00000 0.00000 0.00001 0.00002 2.07592 R34 2.05882 0.00000 0.00000 0.00001 0.00001 2.05882 A1 2.28330 0.00002 0.00000 0.00008 0.00009 2.28338 A2 2.01810 -0.00001 0.00000 -0.00003 -0.00003 2.01807 A3 1.98129 -0.00001 -0.00001 -0.00005 -0.00005 1.98124 A4 2.34759 0.00000 -0.00002 -0.00007 -0.00008 2.34751 A5 1.99638 0.00000 0.00000 0.00002 0.00002 1.99640 A6 1.93920 0.00000 0.00002 0.00004 0.00006 1.93926 A7 1.81935 0.00000 0.00002 0.00006 0.00008 1.81943 A8 1.90764 -0.00022 -0.00001 -0.00029 -0.00031 1.90733 A9 2.17606 0.00020 0.00000 0.00023 0.00022 2.17628 A10 1.85480 -0.00055 -0.00002 0.00005 0.00003 1.85482 A11 1.73572 0.00048 0.00007 -0.00005 0.00002 1.73574 A12 1.93257 0.00001 -0.00003 0.00002 -0.00001 1.93256 A13 1.93840 0.00000 -0.00001 -0.00003 -0.00004 1.93835 A14 1.94867 -0.00001 0.00000 -0.00002 -0.00001 1.94866 A15 1.93571 -0.00001 0.00001 -0.00005 -0.00005 1.93567 A16 1.87771 0.00000 0.00000 0.00001 0.00001 1.87771 A17 1.87210 0.00000 0.00000 0.00004 0.00004 1.87214 A18 1.88826 0.00001 0.00000 0.00006 0.00006 1.88832 A19 1.99419 0.00000 -0.00004 0.00004 0.00001 1.99419 A20 1.95430 0.00000 0.00001 0.00000 0.00001 1.95430 A21 1.82342 0.00000 0.00001 -0.00002 -0.00001 1.82341 A22 1.94268 0.00000 0.00002 -0.00002 0.00000 1.94268 A23 1.87272 -0.00001 0.00000 -0.00002 -0.00002 1.87270 A24 1.86594 0.00000 0.00000 0.00002 0.00001 1.86595 A25 1.92328 0.00000 0.00000 0.00002 0.00001 1.92329 A26 1.97480 0.00000 0.00000 -0.00011 -0.00011 1.97469 A27 1.94272 -0.00001 0.00000 0.00003 0.00003 1.94275 A28 1.87230 0.00000 0.00000 -0.00003 -0.00003 1.87228 A29 1.87657 0.00000 0.00001 0.00003 0.00004 1.87660 A30 1.86991 0.00001 0.00000 0.00006 0.00006 1.86997 A31 1.92202 0.00000 -0.00001 -0.00003 -0.00003 1.92198 A32 1.93594 0.00000 0.00000 0.00004 0.00003 1.93597 A33 1.96997 0.00001 0.00002 0.00005 0.00008 1.97004 A34 1.87270 0.00000 0.00000 -0.00003 -0.00003 1.87267 A35 1.88453 -0.00001 -0.00001 -0.00007 -0.00008 1.88445 A36 1.87511 0.00000 0.00000 0.00004 0.00003 1.87514 A37 2.10035 0.00002 0.00000 0.00009 0.00009 2.10044 A38 2.13939 -0.00002 0.00000 -0.00008 -0.00008 2.13931 A39 2.04344 0.00000 0.00000 -0.00001 -0.00001 2.04344 A40 2.12455 0.00000 0.00000 -0.00001 -0.00001 2.12454 A41 2.09140 0.00001 0.00000 0.00002 0.00003 2.09143 A42 2.06722 0.00000 -0.00001 -0.00001 -0.00001 2.06720 A43 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A44 2.09375 0.00000 0.00000 0.00000 0.00000 2.09374 A45 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A46 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A47 2.09793 0.00000 0.00000 0.00001 0.00001 2.09794 A48 2.09870 0.00000 0.00000 0.00000 -0.00001 2.09869 A49 2.09541 0.00000 0.00000 -0.00001 -0.00001 2.09540 A50 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A51 2.09217 0.00000 0.00000 -0.00001 -0.00001 2.09216 A52 2.12273 0.00000 0.00000 0.00002 0.00002 2.12275 A53 2.09143 0.00000 0.00000 0.00000 -0.00001 2.09142 A54 2.06902 0.00000 0.00000 -0.00001 -0.00001 2.06901 A55 1.94003 0.00001 -0.00001 0.00002 0.00001 1.94003 A56 1.92197 -0.00001 0.00001 -0.00005 -0.00004 1.92193 A57 1.97855 0.00002 0.00001 0.00013 0.00014 1.97869 A58 1.85663 0.00000 0.00000 -0.00006 -0.00006 1.85657 A59 1.88406 -0.00001 -0.00001 0.00000 -0.00002 1.88404 A60 1.87745 0.00000 0.00000 -0.00004 -0.00004 1.87741 D1 -0.04128 0.00041 0.00014 0.00032 0.00046 -0.04082 D2 3.09528 -0.00040 0.00008 0.00016 0.00024 3.09551 D3 3.13704 0.00041 0.00007 0.00016 0.00023 3.13727 D4 -0.00959 -0.00040 0.00001 0.00000 0.00001 -0.00958 D5 2.06224 0.00000 0.00005 -0.00007 -0.00002 2.06222 D6 -2.16792 0.00000 0.00005 -0.00018 -0.00012 -2.16804 D7 -0.06374 0.00000 0.00007 -0.00017 -0.00011 -0.06385 D8 -1.11547 0.00001 0.00012 0.00008 0.00020 -1.11526 D9 0.93756 0.00000 0.00012 -0.00002 0.00010 0.93766 D10 3.04174 0.00000 0.00014 -0.00002 0.00012 3.04186 D11 -2.35619 -0.00156 0.00000 0.00000 0.00000 -2.35620 D12 1.94994 -0.00084 0.00002 0.00004 0.00006 1.95000 D13 -0.39390 -0.00081 0.00011 0.00011 0.00022 -0.39368 D14 0.79032 -0.00077 0.00006 0.00015 0.00022 0.79053 D15 -1.18674 -0.00005 0.00008 0.00019 0.00028 -1.18646 D16 2.75261 -0.00002 0.00017 0.00027 0.00044 2.75305 D17 0.88286 -0.00015 0.00003 -0.00040 -0.00036 0.88250 D18 2.97862 -0.00015 0.00003 -0.00042 -0.00039 2.97823 D19 -1.19722 -0.00015 0.00004 -0.00039 -0.00035 -1.19757 D20 -1.07098 0.00022 0.00003 -0.00036 -0.00033 -1.07131 D21 1.02479 0.00022 0.00003 -0.00038 -0.00036 1.02443 D22 3.13213 0.00022 0.00003 -0.00035 -0.00032 3.13181 D23 -2.93948 -0.00007 -0.00003 -0.00034 -0.00036 -2.93984 D24 -0.84371 -0.00007 -0.00002 -0.00036 -0.00039 -0.84410 D25 1.26363 -0.00007 -0.00002 -0.00033 -0.00035 1.26328 D26 1.48127 -0.00020 -0.00015 -0.00027 -0.00042 1.48085 D27 -0.74762 -0.00021 -0.00015 -0.00028 -0.00043 -0.74806 D28 -2.76080 -0.00021 -0.00016 -0.00029 -0.00045 -2.76125 D29 -2.79942 0.00030 -0.00006 -0.00012 -0.00018 -2.79961 D30 1.25487 0.00030 -0.00007 -0.00012 -0.00019 1.25468 D31 -0.75831 0.00029 -0.00008 -0.00013 -0.00021 -0.75852 D32 -0.85317 -0.00009 -0.00007 -0.00008 -0.00015 -0.85332 D33 -3.08206 -0.00009 -0.00008 -0.00008 -0.00016 -3.08222 D34 1.18794 -0.00009 -0.00008 -0.00009 -0.00017 1.18777 D35 3.00510 0.00000 0.00014 -0.00090 -0.00075 3.00435 D36 -1.18210 0.00000 0.00014 -0.00099 -0.00085 -1.18295 D37 0.92476 0.00000 0.00014 -0.00097 -0.00083 0.92394 D38 -1.04327 0.00000 0.00014 -0.00088 -0.00074 -1.04401 D39 1.05272 0.00000 0.00014 -0.00098 -0.00084 1.05188 D40 -3.12361 0.00000 0.00014 -0.00095 -0.00081 -3.12442 D41 0.99259 0.00000 0.00015 -0.00088 -0.00073 0.99186 D42 3.08858 0.00000 0.00015 -0.00098 -0.00083 3.08775 D43 -1.08775 0.00000 0.00014 -0.00095 -0.00081 -1.08855 D44 -3.00188 0.00000 0.00001 0.00005 0.00006 -3.00182 D45 -0.93146 0.00000 0.00000 0.00002 0.00002 -0.93144 D46 1.17383 0.00000 0.00001 0.00013 0.00014 1.17397 D47 1.02520 0.00000 0.00004 0.00001 0.00005 1.02525 D48 3.09562 0.00000 0.00003 -0.00002 0.00001 3.09563 D49 -1.08227 0.00000 0.00004 0.00009 0.00013 -1.08215 D50 -1.01480 0.00000 0.00003 0.00003 0.00006 -1.01473 D51 1.05562 0.00000 0.00002 0.00000 0.00002 1.05564 D52 -3.12227 0.00000 0.00003 0.00011 0.00014 -3.12213 D53 1.15807 0.00000 -0.00016 -0.00063 -0.00080 1.15728 D54 -1.98689 0.00000 -0.00019 -0.00075 -0.00094 -1.98782 D55 -3.00181 0.00000 -0.00020 -0.00060 -0.00080 -3.00262 D56 0.13641 0.00000 -0.00023 -0.00072 -0.00095 0.13547 D57 -0.91609 0.00000 -0.00018 -0.00063 -0.00080 -0.91689 D58 2.22214 0.00000 -0.00020 -0.00074 -0.00095 2.22119 D59 3.14018 0.00000 -0.00002 -0.00015 -0.00017 3.14001 D60 0.00262 0.00000 -0.00003 -0.00015 -0.00018 0.00244 D61 0.00177 0.00000 0.00000 -0.00004 -0.00004 0.00174 D62 -3.13578 0.00000 -0.00001 -0.00004 -0.00004 -3.13583 D63 -3.14002 0.00000 0.00003 0.00015 0.00017 -3.13985 D64 -0.00022 0.00000 0.00003 0.00009 0.00012 -0.00010 D65 -0.00169 0.00000 0.00000 0.00003 0.00003 -0.00166 D66 3.13811 0.00000 0.00000 -0.00002 -0.00002 3.13809 D67 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D68 -3.14020 0.00000 -0.00001 0.00006 0.00005 -3.14015 D69 3.13673 0.00000 0.00001 0.00001 0.00002 3.13675 D70 -0.00259 0.00000 0.00000 0.00006 0.00006 -0.00253 D71 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D72 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D73 3.13915 0.00000 0.00001 -0.00003 -0.00002 3.13913 D74 -0.00106 0.00000 0.00001 -0.00004 -0.00003 -0.00108 D75 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D76 -3.14048 0.00000 0.00001 -0.00002 -0.00001 -3.14049 D77 3.14046 0.00000 0.00000 -0.00002 -0.00002 3.14044 D78 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D79 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D80 -3.13911 0.00000 -0.00001 0.00006 0.00005 -3.13906 D81 3.14145 0.00000 0.00000 -0.00001 -0.00002 3.14143 D82 0.00163 0.00000 -0.00001 0.00004 0.00003 0.00167 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002098 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-4.165182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439390 0.437776 -0.244904 2 6 0 1.637386 0.289877 0.335938 3 6 0 2.137295 0.327874 1.769332 4 1 0 3.053045 0.943251 1.721545 5 6 0 2.590492 -1.093378 2.191300 6 1 0 3.276512 -1.524809 1.450719 7 1 0 3.109606 -1.082354 3.156665 8 1 0 1.732033 -1.769625 2.272172 9 14 0 1.236567 1.214040 3.219970 10 6 0 -0.113115 0.171323 4.053165 11 1 0 -0.484058 0.679861 4.951355 12 1 0 -0.975358 -0.013606 3.404924 13 1 0 0.273495 -0.806520 4.363425 14 6 0 0.575779 2.916280 2.710505 15 1 0 0.196774 3.452215 3.588982 16 1 0 1.371723 3.530235 2.272378 17 1 0 -0.233350 2.856159 1.976768 18 6 0 2.599686 1.513900 4.514044 19 6 0 3.659381 2.400345 4.239151 20 6 0 4.672466 2.642917 5.167162 21 6 0 4.651432 1.999908 6.406586 22 6 0 3.613363 1.117669 6.706399 23 6 0 2.603537 0.881352 5.770330 24 1 0 1.805000 0.190859 6.030645 25 1 0 3.588087 0.613195 7.669317 26 1 0 5.438189 2.186871 7.133092 27 1 0 5.476306 3.334039 4.925374 28 1 0 3.697722 2.918514 3.282173 29 6 0 -0.919818 0.663572 0.351929 30 1 0 -1.341954 1.624271 0.025057 31 1 0 -1.616720 -0.113465 0.009422 32 1 0 -0.921219 0.649534 1.441320 33 1 0 0.428600 0.352779 -1.332917 34 1 0 2.456314 0.091786 -0.361864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339569 0.000000 3 C 2.636685 1.518543 0.000000 4 H 3.309626 2.085880 1.104342 0.000000 5 C 3.592598 2.502833 1.550291 2.140674 0.000000 6 H 3.843975 2.687482 2.198127 2.492911 1.097823 7 H 4.583832 3.465104 2.204273 2.483111 1.096143 8 H 3.588762 2.828340 2.194672 3.067239 1.095811 9 Si 3.639152 3.054893 1.923786 2.370274 2.866262 10 C 4.341619 4.110485 3.210101 4.007106 3.517883 11 H 5.283225 5.094574 4.137712 4.797098 4.496125 12 H 3.940368 4.041931 3.532758 4.469605 3.918428 13 H 4.776242 4.391234 3.389678 4.215106 3.188869 14 C 3.859537 3.696426 3.166068 3.317791 4.517301 15 H 4.883072 4.760046 4.103444 4.235624 5.324079 16 H 4.095028 3.784216 3.330807 3.134126 4.782235 17 H 3.352161 3.574601 3.472062 3.811135 4.859933 18 C 5.335964 4.458791 3.025542 2.886039 3.491866 19 C 5.858905 4.876229 3.565373 2.971381 4.188356 20 C 7.216096 6.171647 4.830296 4.169372 5.210592 21 C 8.026448 6.990096 5.533597 5.061716 5.620011 22 C 7.671830 6.721049 5.213174 5.019277 5.130411 23 C 6.408068 5.551208 4.065920 4.074132 4.087687 24 H 6.427160 5.698034 4.276445 4.548852 4.123935 25 H 8.519388 7.595276 6.082436 5.980903 5.823767 26 H 9.081968 8.015360 6.566711 6.043206 6.579568 27 H 7.777573 6.713208 5.490594 4.674674 5.950219 28 H 5.404726 4.453652 3.381573 2.598621 4.302469 29 C 1.501545 2.584414 3.386395 4.211616 4.335025 30 H 2.157275 3.279287 4.102234 4.760030 5.248082 31 H 2.143860 3.295224 4.169496 5.084754 4.839572 32 H 2.177028 2.810281 3.092826 3.994944 3.991532 33 H 1.091381 2.061600 3.541780 4.070148 4.380097 34 H 2.049725 1.093989 2.167835 2.328450 2.818025 6 7 8 9 10 6 H 0.000000 7 H 1.770275 0.000000 8 H 1.766390 1.775493 0.000000 9 Si 3.846156 2.964069 3.169553 0.000000 10 C 4.597734 3.572303 3.216176 1.898187 0.000000 11 H 5.590788 4.386426 4.253124 2.498718 1.096793 12 H 4.917423 4.229750 3.420044 2.536520 1.094476 13 H 4.244750 3.094491 2.725481 2.513495 1.096314 14 C 5.348298 4.754830 4.846315 1.895737 3.132428 15 H 6.231190 5.406829 5.599877 2.495349 3.328025 16 H 5.464139 5.007811 5.312094 2.506184 4.081451 17 H 5.638150 5.298999 5.034667 2.530368 3.396207 18 C 4.367586 2.973723 4.069441 1.903322 3.061733 19 C 4.829987 3.688255 4.997232 2.883761 4.385757 20 C 5.755916 4.512457 6.041327 4.199839 5.500141 21 C 6.234953 4.737040 6.310756 4.736392 5.619895 22 C 5.892226 4.206481 5.615891 4.220620 4.671387 23 C 4.990145 3.308095 4.474853 2.912666 3.291351 24 H 5.107307 3.403356 4.239687 3.044653 2.754991 25 H 6.583244 4.844364 6.184816 5.068269 5.193333 26 H 7.123116 5.649965 7.281346 5.823448 6.660732 27 H 6.365589 5.313580 6.863414 5.037677 6.481138 28 H 4.824392 4.045809 5.182922 2.994392 4.760669 29 C 4.858553 5.210668 4.079228 3.630244 3.819978 30 H 5.768835 6.078583 5.100731 4.126080 4.454971 31 H 5.292726 5.760385 4.367728 4.495680 4.323632 32 H 4.727452 4.710562 3.685430 2.852771 2.775510 33 H 4.402791 5.422521 4.381803 4.703548 5.416296 34 H 2.563506 3.766356 3.305689 3.946743 5.108892 11 12 13 14 15 11 H 0.000000 12 H 1.764574 0.000000 13 H 1.768863 1.762688 0.000000 14 C 3.338598 3.387105 4.084454 0.000000 15 H 3.163153 3.663289 4.329257 1.096628 0.000000 16 H 4.329605 4.398893 4.938221 1.096551 1.766364 17 H 3.694225 3.290252 4.400936 1.093926 1.771870 18 C 3.224336 4.042816 3.289103 3.052151 3.222854 19 C 4.542620 5.291872 4.665153 3.480166 3.676792 20 C 5.521766 6.485407 5.647614 4.784635 4.814295 21 C 5.498498 6.687673 5.587206 5.577787 5.467364 22 C 4.478919 5.765056 4.510736 5.331894 5.180876 23 C 3.200713 4.382303 3.202715 4.197055 4.142478 24 H 2.577553 3.829701 2.473842 4.467913 4.380018 25 H 4.896339 6.277178 4.891935 6.242438 6.017489 26 H 6.488764 7.737888 6.580691 6.613195 6.452460 27 H 6.524667 7.425797 6.673024 5.394010 5.447327 28 H 5.028421 5.518158 5.174003 3.173853 3.554660 29 C 4.620052 3.127689 4.435907 3.588089 4.416087 30 H 5.088842 3.773664 5.228753 3.543814 4.290760 31 H 5.131763 3.456986 4.796935 4.613270 5.368062 32 H 3.537284 2.073265 3.476512 2.998328 3.703698 33 H 6.358616 4.955045 5.815182 4.789829 5.821111 34 H 6.100977 5.096683 5.282046 4.577514 5.657490 16 17 18 19 20 16 H 0.000000 17 H 1.765793 0.000000 18 C 3.255544 4.033053 0.000000 19 C 3.221525 4.525428 1.408654 0.000000 20 C 4.479063 5.855862 2.449012 1.395129 0.000000 21 C 5.494548 6.649628 2.833298 2.417083 1.396451 22 C 5.523221 6.339476 2.447644 2.781131 2.411915 23 C 4.557369 5.132144 1.406552 2.401387 2.783413 24 H 5.046161 5.262378 2.163803 3.395587 3.870472 25 H 6.522909 7.213833 3.426946 3.868466 3.399475 26 H 6.478218 7.694282 3.920383 3.403619 2.158516 27 H 4.891266 6.443821 3.428854 2.154971 1.087323 28 H 2.608478 4.142620 2.167055 1.088933 2.139921 29 C 4.142106 2.814032 5.516627 6.252675 7.640544 30 H 4.005895 2.560415 5.974924 6.585912 7.978228 31 H 5.227649 3.821365 6.381067 7.214367 8.588002 32 H 3.774477 2.372564 4.752424 5.645804 7.010334 33 H 4.897332 4.202273 6.344191 6.758581 8.093587 34 H 4.465255 4.510571 5.081087 5.286413 6.479948 21 22 23 24 25 21 C 0.000000 22 C 1.394927 0.000000 23 C 2.418649 1.397075 0.000000 24 H 3.393547 2.141447 1.087293 0.000000 25 H 2.155961 1.087356 2.155783 2.458254 0.000000 26 H 1.087085 2.157603 3.405400 4.289465 2.487342 27 H 2.157385 3.399251 3.870714 4.957791 4.300882 28 H 3.393428 3.869817 3.396792 4.310058 4.957172 29 C 8.335676 7.818902 6.466880 6.316322 8.594645 30 H 8.762744 8.333795 7.009065 6.930014 9.152175 31 H 9.202162 8.585975 7.210291 6.932237 9.289351 32 H 7.584973 6.964384 5.587305 5.357664 7.689156 33 H 8.969127 8.680920 7.447540 7.492846 9.544129 34 H 7.366912 7.235437 6.184570 6.426368 8.127279 26 27 28 29 30 26 H 0.000000 27 H 2.488266 0.000000 28 H 4.288835 2.456854 0.000000 29 C 9.419600 8.304108 5.915469 0.000000 30 H 9.839259 8.568844 6.138583 1.099085 0.000000 31 H 10.286397 9.293164 6.938810 1.098531 1.759395 32 H 8.671894 7.763603 5.465494 1.089483 1.770009 33 H 10.006657 8.575165 6.210411 2.180259 2.568199 34 H 8.333987 6.898366 4.776033 3.497814 4.114008 31 32 33 34 31 H 0.000000 32 H 1.765282 0.000000 33 H 2.490500 3.099430 0.000000 34 H 4.095068 3.869146 2.263334 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777966 0.3338252 0.3254245 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7358471198 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000048 0.000015 -0.000024 Rot= 1.000000 0.000002 0.000005 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) = -796.929626719 A.U. after 7 cycles NFock= 7 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 -0.000366310 -0.002189887 0.000182442 2 6 0.000769511 0.003256785 -0.000353842 3 6 -0.001494443 0.000575007 0.000500060 4 1 0.001076886 -0.001639277 -0.000334482 5 6 -0.000004795 -0.000008472 0.000005160 6 1 -0.000005614 -0.000002532 -0.000001074 7 1 -0.000002233 0.000000330 -0.000000646 8 1 -0.000003882 0.000003071 -0.000002257 9 14 -0.000003308 -0.000001608 -0.000000630 10 6 -0.000004832 -0.000000503 0.000006950 11 1 0.000002256 0.000004364 0.000000938 12 1 0.000000623 0.000005899 0.000005418 13 1 0.000002667 0.000003850 0.000001268 14 6 0.000004491 -0.000004401 0.000001805 15 1 0.000002790 0.000005098 0.000000651 16 1 0.000002298 0.000002144 0.000000037 17 1 0.000001113 0.000003549 0.000002694 18 6 0.000005531 0.000000579 -0.000001100 19 6 0.000003549 0.000000633 -0.000002893 20 6 0.000002850 -0.000003323 -0.000003562 21 6 0.000005300 -0.000003799 -0.000003852 22 6 0.000005128 -0.000000744 -0.000000682 23 6 0.000000900 -0.000000208 -0.000003657 24 1 0.000001475 -0.000000462 0.000000678 25 1 0.000004373 -0.000001492 -0.000002105 26 1 0.000006248 -0.000003965 -0.000004640 27 1 0.000005331 -0.000004190 -0.000004606 28 1 0.000004794 -0.000004574 -0.000002943 29 6 -0.000000593 0.000001347 0.000004159 30 1 -0.000003606 0.000003656 0.000002758 31 1 -0.000005072 0.000003298 0.000003340 32 1 -0.000002474 0.000002528 0.000001095 33 1 -0.000006283 -0.000000461 0.000001637 34 1 -0.000004671 -0.000002239 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256785 RMS 0.000475488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556919 RMS 0.000188768 Search for a local minimum. Step number 5 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 5 DE= -4.24D-08 DEPred=-4.17D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.68D-03 DXMaxT set to 7.47D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00041 0.00065 0.00173 0.00212 0.00284 Eigenvalues --- 0.00551 0.01286 0.01449 0.02006 0.02054 Eigenvalues --- 0.02074 0.02138 0.02163 0.02271 0.02327 Eigenvalues --- 0.02386 0.02412 0.02516 0.02796 0.02951 Eigenvalues --- 0.03305 0.03527 0.03762 0.04372 0.04749 Eigenvalues --- 0.04812 0.05161 0.05383 0.05411 0.05691 Eigenvalues --- 0.06787 0.07020 0.08017 0.09952 0.11507 Eigenvalues --- 0.12542 0.12706 0.12920 0.13585 0.13666 Eigenvalues --- 0.13921 0.14188 0.14732 0.14927 0.15249 Eigenvalues --- 0.15546 0.15664 0.15918 0.15993 0.16074 Eigenvalues --- 0.16142 0.16360 0.16452 0.16559 0.16917 Eigenvalues --- 0.17331 0.18648 0.18984 0.19794 0.20057 Eigenvalues --- 0.20226 0.21913 0.21991 0.23174 0.27589 Eigenvalues --- 0.29530 0.32616 0.33625 0.33646 0.33830 Eigenvalues --- 0.33894 0.33967 0.34039 0.34071 0.34134 Eigenvalues --- 0.34336 0.34424 0.34503 0.34575 0.34642 Eigenvalues --- 0.34766 0.34921 0.35093 0.35128 0.35134 Eigenvalues --- 0.35159 0.35213 0.36272 0.41464 0.41629 Eigenvalues --- 0.45503 0.45712 0.46476 0.46615 0.60773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.99693122D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06051 -0.04582 -0.02421 0.00952 Iteration 1 RMS(Cart)= 0.00024526 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53142 0.00000 0.00000 0.00000 0.00000 2.53142 R2 2.83751 0.00000 0.00000 0.00000 -0.00001 2.83750 R3 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R4 2.86963 0.00000 0.00000 -0.00001 -0.00002 2.86961 R5 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R6 2.08690 0.00000 0.00000 -0.00001 -0.00001 2.08689 R7 2.92963 0.00000 0.00000 0.00001 0.00001 2.92964 R8 3.63543 0.00000 -0.00001 0.00001 0.00001 3.63544 R9 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 R10 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R11 2.07078 0.00000 0.00000 -0.00001 -0.00001 2.07077 R12 3.58705 0.00000 0.00000 0.00000 0.00000 3.58706 R13 3.58242 0.00000 0.00000 -0.00001 -0.00001 3.58241 R14 3.59676 0.00000 0.00000 0.00001 0.00001 3.59677 R15 2.07264 0.00000 0.00000 0.00000 0.00000 2.07263 R16 2.06826 0.00000 0.00000 -0.00001 0.00000 2.06826 R17 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R18 2.07233 0.00000 0.00000 0.00000 0.00001 2.07233 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 R21 2.66197 0.00000 0.00000 0.00000 0.00000 2.66197 R22 2.65800 0.00000 0.00000 0.00000 0.00000 2.65800 R23 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R24 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R25 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63603 0.00000 0.00000 0.00000 0.00000 2.63603 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R32 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R33 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 R34 2.05882 0.00000 0.00000 0.00000 0.00000 2.05883 A1 2.28338 0.00000 0.00000 -0.00002 -0.00001 2.28337 A2 2.01807 0.00000 0.00000 0.00001 0.00000 2.01807 A3 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A4 2.34751 0.00001 0.00001 0.00001 0.00002 2.34753 A5 1.99640 -0.00001 0.00000 0.00001 0.00000 1.99641 A6 1.93926 -0.00001 -0.00001 -0.00001 -0.00002 1.93924 A7 1.81943 0.00000 0.00001 0.00001 0.00001 1.81944 A8 1.90733 -0.00018 -0.00001 0.00002 0.00001 1.90735 A9 2.17628 0.00018 0.00001 0.00001 0.00003 2.17631 A10 1.85482 -0.00056 0.00002 0.00001 0.00003 1.85485 A11 1.73574 0.00049 -0.00003 0.00000 -0.00003 1.73571 A12 1.93256 0.00000 0.00000 -0.00005 -0.00005 1.93251 A13 1.93835 0.00000 0.00000 0.00000 0.00000 1.93836 A14 1.94866 0.00000 0.00000 0.00000 -0.00001 1.94865 A15 1.93567 0.00000 0.00000 -0.00003 -0.00003 1.93564 A16 1.87771 0.00000 0.00000 0.00001 0.00001 1.87772 A17 1.87214 0.00000 0.00000 0.00000 0.00000 1.87214 A18 1.88832 0.00000 0.00000 0.00003 0.00003 1.88835 A19 1.99419 0.00000 0.00001 0.00002 0.00002 1.99422 A20 1.95430 0.00000 0.00001 0.00000 0.00001 1.95432 A21 1.82341 0.00000 -0.00001 -0.00002 -0.00003 1.82338 A22 1.94268 0.00000 0.00000 0.00002 0.00001 1.94269 A23 1.87270 0.00000 0.00000 -0.00003 -0.00003 1.87266 A24 1.86595 0.00000 -0.00001 0.00001 0.00000 1.86595 A25 1.92329 0.00000 0.00001 -0.00002 -0.00001 1.92328 A26 1.97469 0.00000 -0.00001 0.00001 0.00001 1.97470 A27 1.94275 -0.00001 0.00000 -0.00004 -0.00004 1.94271 A28 1.87228 0.00000 0.00000 0.00000 0.00000 1.87227 A29 1.87660 0.00000 0.00000 0.00002 0.00002 1.87663 A30 1.86997 0.00000 0.00000 0.00003 0.00003 1.87000 A31 1.92198 0.00000 -0.00001 0.00003 0.00002 1.92200 A32 1.93597 0.00000 0.00000 0.00000 0.00000 1.93597 A33 1.97004 0.00000 0.00002 0.00000 0.00001 1.97006 A34 1.87267 0.00000 0.00000 -0.00002 -0.00002 1.87264 A35 1.88445 0.00000 -0.00001 -0.00001 -0.00002 1.88443 A36 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A37 2.10044 0.00001 0.00001 0.00003 0.00004 2.10047 A38 2.13931 -0.00001 -0.00001 -0.00003 -0.00004 2.13927 A39 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 A40 2.12454 0.00000 0.00000 0.00000 -0.00001 2.12454 A41 2.09143 0.00000 0.00000 0.00001 0.00001 2.09144 A42 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A43 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A44 2.09374 0.00000 0.00000 0.00000 0.00000 2.09375 A45 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A46 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A47 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A48 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A49 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A52 2.12275 0.00000 0.00000 0.00000 0.00000 2.12275 A53 2.09142 0.00000 0.00000 0.00000 0.00001 2.09143 A54 2.06901 0.00000 0.00000 -0.00001 -0.00001 2.06901 A55 1.94003 0.00000 0.00000 0.00001 0.00001 1.94004 A56 1.92193 0.00000 -0.00001 0.00000 -0.00001 1.92192 A57 1.97869 0.00000 0.00000 0.00000 0.00000 1.97869 A58 1.85657 0.00000 -0.00001 0.00000 -0.00001 1.85656 A59 1.88404 0.00000 0.00001 0.00000 0.00000 1.88405 A60 1.87741 0.00000 0.00000 0.00000 0.00000 1.87741 D1 -0.04082 0.00040 -0.00003 0.00000 -0.00003 -0.04085 D2 3.09551 -0.00041 0.00001 -0.00004 -0.00003 3.09549 D3 3.13727 0.00040 -0.00003 0.00005 0.00002 3.13729 D4 -0.00958 -0.00040 0.00001 0.00001 0.00002 -0.00956 D5 2.06222 0.00000 -0.00006 0.00008 0.00002 2.06224 D6 -2.16804 0.00000 -0.00007 0.00008 0.00002 -2.16803 D7 -0.06385 0.00000 -0.00007 0.00008 0.00001 -0.06384 D8 -1.11526 0.00000 -0.00005 0.00003 -0.00002 -1.11528 D9 0.93766 0.00000 -0.00006 0.00003 -0.00003 0.93763 D10 3.04186 0.00000 -0.00007 0.00003 -0.00003 3.04182 D11 -2.35620 -0.00156 0.00000 0.00000 0.00000 -2.35620 D12 1.95000 -0.00084 -0.00003 -0.00002 -0.00005 1.94995 D13 -0.39368 -0.00081 -0.00003 0.00002 -0.00001 -0.39369 D14 0.79053 -0.00077 -0.00004 0.00003 0.00000 0.79053 D15 -1.18646 -0.00005 -0.00006 0.00001 -0.00005 -1.18651 D16 2.75305 -0.00002 -0.00007 0.00005 -0.00002 2.75303 D17 0.88250 -0.00015 -0.00002 0.00011 0.00008 0.88258 D18 2.97823 -0.00015 -0.00003 0.00012 0.00009 2.97832 D19 -1.19757 -0.00015 -0.00003 0.00013 0.00010 -1.19747 D20 -1.07131 0.00022 -0.00004 0.00009 0.00005 -1.07126 D21 1.02443 0.00022 -0.00004 0.00010 0.00006 1.02448 D22 3.13181 0.00022 -0.00004 0.00011 0.00007 3.13187 D23 -2.93984 -0.00007 -0.00001 0.00010 0.00009 -2.93975 D24 -0.84410 -0.00007 -0.00002 0.00011 0.00009 -0.84401 D25 1.26328 -0.00007 -0.00001 0.00012 0.00011 1.26338 D26 1.48085 -0.00019 0.00002 0.00002 0.00004 1.48089 D27 -0.74806 -0.00020 0.00001 -0.00002 -0.00001 -0.74806 D28 -2.76125 -0.00020 0.00002 -0.00002 0.00000 -2.76125 D29 -2.79961 0.00030 0.00001 0.00004 0.00005 -2.79956 D30 1.25468 0.00030 0.00000 0.00000 0.00000 1.25468 D31 -0.75852 0.00030 0.00001 0.00000 0.00001 -0.75851 D32 -0.85332 -0.00010 0.00002 0.00004 0.00006 -0.85327 D33 -3.08222 -0.00010 0.00001 0.00000 0.00001 -3.08222 D34 1.18777 -0.00010 0.00001 0.00000 0.00001 1.18778 D35 3.00435 0.00000 -0.00001 0.00008 0.00007 3.00442 D36 -1.18295 0.00000 -0.00001 0.00008 0.00007 -1.18288 D37 0.92394 0.00000 -0.00002 0.00009 0.00008 0.92401 D38 -1.04401 0.00000 0.00001 0.00011 0.00012 -1.04389 D39 1.05188 0.00000 0.00001 0.00011 0.00012 1.05199 D40 -3.12442 0.00000 0.00000 0.00013 0.00013 -3.12429 D41 0.99186 0.00000 0.00000 0.00011 0.00011 0.99197 D42 3.08775 0.00000 0.00000 0.00011 0.00011 3.08785 D43 -1.08855 0.00000 -0.00001 0.00013 0.00012 -1.08844 D44 -3.00182 0.00000 0.00014 -0.00024 -0.00010 -3.00192 D45 -0.93144 0.00000 0.00013 -0.00025 -0.00012 -0.93156 D46 1.17397 0.00000 0.00015 -0.00025 -0.00011 1.17387 D47 1.02525 0.00000 0.00012 -0.00028 -0.00016 1.02509 D48 3.09563 0.00000 0.00012 -0.00029 -0.00017 3.09545 D49 -1.08215 0.00000 0.00013 -0.00029 -0.00016 -1.08231 D50 -1.01473 0.00000 0.00013 -0.00026 -0.00013 -1.01486 D51 1.05564 0.00000 0.00012 -0.00026 -0.00014 1.05550 D52 -3.12213 0.00000 0.00014 -0.00027 -0.00013 -3.12226 D53 1.15728 0.00000 -0.00009 -0.00027 -0.00036 1.15692 D54 -1.98782 0.00000 -0.00010 -0.00029 -0.00039 -1.98821 D55 -3.00262 0.00000 -0.00008 -0.00027 -0.00036 -3.00297 D56 0.13547 0.00000 -0.00009 -0.00030 -0.00039 0.13508 D57 -0.91689 0.00000 -0.00009 -0.00027 -0.00036 -0.91726 D58 2.22119 0.00000 -0.00010 -0.00029 -0.00039 2.22080 D59 3.14001 0.00000 -0.00001 -0.00003 -0.00004 3.13996 D60 0.00244 0.00000 -0.00001 -0.00007 -0.00009 0.00236 D61 0.00174 0.00000 0.00000 -0.00001 -0.00002 0.00172 D62 -3.13583 0.00000 -0.00001 -0.00005 -0.00006 -3.13589 D63 -3.13985 0.00000 0.00001 0.00002 0.00003 -3.13982 D64 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00005 D65 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 D66 3.13809 0.00000 0.00000 0.00002 0.00002 3.13811 D67 -0.00087 0.00000 0.00000 0.00002 0.00002 -0.00084 D68 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D69 3.13675 0.00000 0.00000 0.00006 0.00006 3.13681 D70 -0.00253 0.00000 0.00001 0.00004 0.00004 -0.00249 D71 -0.00015 0.00000 0.00000 -0.00002 -0.00001 -0.00017 D72 -3.14036 0.00000 0.00000 -0.00002 -0.00002 -3.14038 D73 3.13913 0.00000 0.00000 0.00001 0.00001 3.13913 D74 -0.00108 0.00000 -0.00001 0.00001 0.00000 -0.00108 D75 0.00023 0.00000 0.00000 0.00001 0.00000 0.00023 D76 -3.14049 0.00000 -0.00001 0.00000 -0.00001 -3.14050 D77 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D78 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00029 D79 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D80 -3.13906 0.00000 0.00000 -0.00001 -0.00001 -3.13907 D81 3.14143 0.00000 0.00000 0.00001 0.00001 3.14145 D82 0.00167 0.00000 0.00001 -0.00001 0.00000 0.00166 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-4.050732D-09 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) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5185 -DE/DX = 0.0 ! ! R5 R(2,34) 1.094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1043 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5503 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9238 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0958 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8982 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8957 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9033 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -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) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0939 -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) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3949 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0991 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0985 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.8282 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.6268 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.5166 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.5024 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.3855 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.1115 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.2458 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.2822 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 124.6919 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.2735 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 99.4505 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 110.7275 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0595 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6499 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9056 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5851 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2658 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1928 -DE/DX = 0.0 ! ! A19 A(3,9,10) 114.2589 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.9733 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.4737 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.3075 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.2976 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.9112 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.1964 -DE/DX = 0.0 ! ! A26 A(9,10,12) 113.1415 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.3115 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2735 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5215 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1413 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1216 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.923 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.8751 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2958 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.971 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4376 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3463 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.5732 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0802 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7274 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8302 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4421 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9593 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9627 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0779 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5508 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.203 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2462 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0578 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0702 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.872 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6245 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8297 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5458 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.1556 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1184 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.3703 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3734 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9476 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5675 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -2.3387 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 177.3599 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 179.7525 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -0.5489 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 118.1564 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -124.2196 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -3.6581 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -63.8999 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 53.7241 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 174.2856 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -135.0 -DE/DX = -0.0016 ! ! D12 D(1,2,3,5) 111.7267 -DE/DX = -0.0008 ! ! D13 D(1,2,3,9) -22.556 -DE/DX = -0.0008 ! ! D14 D(34,2,3,4) 45.2942 -DE/DX = -0.0008 ! ! D15 D(34,2,3,5) -67.9792 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 157.7382 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.5634 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 170.6402 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -68.6158 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -61.3814 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.6953 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.4393 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -168.4403 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.3635 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 72.3805 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 84.8463 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -42.8604 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -158.2078 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -160.4056 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 71.8877 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -43.4597 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -48.8917 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) -176.5984 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 68.0542 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 172.1364 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -67.7781 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 52.9376 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.8174 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.2681 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.0161 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 56.8293 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.9148 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.3695 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.9914 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.3676 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 67.2637 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.7425 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.3663 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.0024 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.1399 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.4839 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.8848 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.3071 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.8939 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.0372 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.7617 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.5341 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.2648 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.9091 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1401 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0994 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6696 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0059 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0949 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7993 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0497 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9171 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7225 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.145 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0087 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9294 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8587 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0621 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.013 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.937 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9337 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0162 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0409 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8546 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9909 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01260732 RMS(Int)= 0.00515223 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00515206 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00515206 Iteration 1 RMS(Cart)= 0.00772841 RMS(Int)= 0.00316054 Iteration 2 RMS(Cart)= 0.00473925 RMS(Int)= 0.00351535 Iteration 3 RMS(Cart)= 0.00290671 RMS(Int)= 0.00401934 Iteration 4 RMS(Cart)= 0.00178295 RMS(Int)= 0.00440080 Iteration 5 RMS(Cart)= 0.00109370 RMS(Int)= 0.00465504 Iteration 6 RMS(Cart)= 0.00067093 RMS(Int)= 0.00481735 Iteration 7 RMS(Cart)= 0.00041159 RMS(Int)= 0.00491905 Iteration 8 RMS(Cart)= 0.00025250 RMS(Int)= 0.00498219 Iteration 9 RMS(Cart)= 0.00015490 RMS(Int)= 0.00502120 Iteration 10 RMS(Cart)= 0.00009503 RMS(Int)= 0.00504523 Iteration 11 RMS(Cart)= 0.00005830 RMS(Int)= 0.00506001 Iteration 12 RMS(Cart)= 0.00003576 RMS(Int)= 0.00506909 Iteration 13 RMS(Cart)= 0.00002194 RMS(Int)= 0.00507466 Iteration 14 RMS(Cart)= 0.00001346 RMS(Int)= 0.00507808 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00508018 Iteration 16 RMS(Cart)= 0.00000507 RMS(Int)= 0.00508147 Iteration 17 RMS(Cart)= 0.00000311 RMS(Int)= 0.00508226 Iteration 18 RMS(Cart)= 0.00000191 RMS(Int)= 0.00508275 Iteration 19 RMS(Cart)= 0.00000117 RMS(Int)= 0.00508305 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00508323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445368 0.461582 -0.238701 2 6 0 1.636988 0.266059 0.341361 3 6 0 2.141709 0.298344 1.773202 4 1 0 3.034127 0.947668 1.732205 5 6 0 2.597932 -1.119790 2.202369 6 1 0 3.290284 -1.550735 1.467415 7 1 0 3.110950 -1.103724 3.170920 8 1 0 1.741673 -1.799197 2.279940 9 14 0 1.235154 1.188331 3.217867 10 6 0 -0.106918 0.142041 4.058851 11 1 0 -0.481217 0.654323 4.953513 12 1 0 -0.967999 -0.053580 3.412201 13 1 0 0.286717 -0.830805 4.375923 14 6 0 0.562297 2.882283 2.696700 15 1 0 0.179665 3.421661 3.571497 16 1 0 1.353827 3.498773 2.254149 17 1 0 -0.246515 2.811366 1.963570 18 6 0 2.596511 1.506808 4.509369 19 6 0 3.650145 2.398377 4.227801 20 6 0 4.661722 2.654540 5.153811 21 6 0 4.645260 2.020422 6.397881 22 6 0 3.613235 1.133381 6.704328 23 6 0 2.604862 0.883446 5.770221 24 1 0 1.811067 0.189464 6.035725 25 1 0 3.591545 0.635747 7.670890 26 1 0 5.430868 2.217973 7.122834 27 1 0 5.460833 3.349305 4.906830 28 1 0 3.684847 2.909786 3.267052 29 6 0 -0.905337 0.731001 0.359476 30 1 0 -1.292625 1.708922 0.040397 31 1 0 -1.629438 -0.017777 0.010297 32 1 0 -0.907937 0.708032 1.448718 33 1 0 0.432239 0.385967 -1.327384 34 1 0 2.452747 0.066652 -0.359771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339648 0.000000 3 C 2.636659 1.518537 0.000000 4 H 3.289745 2.085913 1.104406 0.000000 5 C 3.618438 2.511442 1.550300 2.164648 0.000000 6 H 3.879922 2.702245 2.198141 2.525420 1.097826 7 H 4.602284 3.472071 2.204278 2.506793 1.096146 8 H 3.624235 2.834490 2.194651 3.084756 1.095806 9 Si 3.619363 3.047350 1.923792 2.345510 2.866326 10 C 4.344660 4.108079 3.210132 3.991050 3.514962 11 H 5.277764 5.090136 4.137734 4.777083 4.494155 12 H 3.948681 4.039577 3.532768 4.454424 3.913612 13 H 4.794808 4.393635 3.389709 4.207193 3.185838 14 C 3.806579 3.680654 3.166091 3.283738 4.517163 15 H 4.832211 4.745038 4.103485 4.201380 5.324218 16 H 4.032881 3.766879 3.330887 3.099028 4.783472 17 H 3.293962 3.557770 3.472050 3.780147 4.858178 18 C 5.316397 4.453362 3.025532 2.866494 3.495893 19 C 5.828500 4.868675 3.565189 2.951616 4.193689 20 C 7.187898 6.165511 4.830180 4.155703 5.216877 21 C 8.007077 6.986338 5.533622 5.051246 5.626260 22 C 7.661093 6.719014 5.213318 5.009178 5.135684 23 C 6.399104 5.548916 4.066082 4.061277 4.091769 24 H 6.427099 5.697539 4.276715 4.537735 4.126490 25 H 8.514128 7.594666 6.082646 5.972938 5.828713 26 H 9.062688 8.011983 6.566742 6.034644 6.586134 27 H 7.744051 6.706095 5.490407 4.662082 5.956771 28 H 5.364535 4.443275 3.381197 2.574705 4.307252 29 C 1.501601 2.584553 3.386783 4.177404 4.369734 30 H 2.157400 3.279491 4.097193 4.707707 5.273725 31 H 2.143970 3.295407 4.174843 5.064178 4.887768 32 H 2.177052 2.810377 3.094104 3.959503 4.024928 33 H 1.091385 2.061676 3.541694 4.055417 4.406437 34 H 2.049438 1.093989 2.167948 2.343193 2.827240 6 7 8 9 10 6 H 0.000000 7 H 1.770285 0.000000 8 H 1.766388 1.775513 0.000000 9 Si 3.845793 2.962150 3.172002 0.000000 10 C 4.595869 3.563008 3.217175 1.898193 0.000000 11 H 5.589220 4.378588 4.255466 2.498712 1.096792 12 H 4.914940 4.218867 3.416359 2.536531 1.094478 13 H 4.242538 3.082662 2.729070 2.513471 1.096317 14 C 5.348337 4.754868 4.845707 1.895739 3.132448 15 H 6.231198 5.406662 5.600477 2.495370 3.327995 16 H 5.465011 5.011080 5.312210 2.506188 4.081467 17 H 5.637645 5.296998 5.030932 2.530385 3.396320 18 C 4.368452 2.978417 4.078084 1.903339 3.061713 19 C 4.831637 3.697626 5.005603 2.883810 4.385786 20 C 5.758011 4.523417 6.051578 4.199882 5.500138 21 C 6.236875 4.746332 6.322795 4.736421 5.619838 22 C 5.893559 4.212113 5.628318 4.220628 4.671279 23 C 4.990910 3.310791 4.485948 2.912656 3.291234 24 H 5.107429 3.401344 4.250354 3.044624 2.754805 25 H 6.584418 4.848346 6.197847 5.068267 5.193188 26 H 7.125238 5.659798 7.293931 5.823482 6.660673 27 H 6.367986 5.325862 6.873120 5.037734 6.481163 28 H 4.826036 4.055473 5.188915 2.994466 4.760761 29 C 4.902763 5.234596 4.134821 3.600174 3.830107 30 H 5.802138 6.091192 5.150671 4.093532 4.473141 31 H 5.355074 5.800008 4.437243 4.466441 4.328325 32 H 4.767331 4.732853 3.741331 2.820181 2.788328 33 H 4.441862 5.443290 4.416146 4.684845 5.418645 34 H 2.579926 3.777405 3.309848 3.942105 5.107033 11 12 13 14 15 11 H 0.000000 12 H 1.764575 0.000000 13 H 1.768880 1.762711 0.000000 14 C 3.338552 3.387188 4.084453 0.000000 15 H 3.163051 3.663306 4.329206 1.096633 0.000000 16 H 4.329532 4.398997 4.938207 1.096554 1.766354 17 H 3.694277 3.290439 4.401044 1.093931 1.771868 18 C 3.224346 4.042811 3.288980 3.052169 3.222951 19 C 4.542746 5.291932 4.664997 3.480409 3.677238 20 C 5.521849 6.485435 5.647424 4.784824 4.814667 21 C 5.498472 6.687633 5.587012 5.577825 5.467491 22 C 4.478772 5.764953 4.510567 5.331789 5.180759 23 C 3.200531 4.382192 3.202579 4.196899 4.142283 24 H 2.577178 3.829511 2.473769 4.467638 4.379611 25 H 4.896108 6.277025 4.891775 6.242262 6.017247 26 H 6.488737 7.737845 6.580490 6.613241 6.452596 27 H 6.524805 7.425862 6.672830 5.394298 5.447852 28 H 5.028654 5.518295 5.173867 3.174332 3.555419 29 C 4.614209 3.152558 4.471250 3.499225 4.328274 30 H 5.090115 3.818489 5.267003 3.445789 4.191632 31 H 5.119132 3.465795 4.836461 4.520046 5.271122 32 H 3.531085 2.106876 3.516212 2.906272 3.612873 33 H 6.352643 4.961606 5.833474 4.737274 5.768731 34 H 6.097908 5.093498 5.284308 4.565479 5.646047 16 17 18 19 20 16 H 0.000000 17 H 1.765803 0.000000 18 C 3.255489 4.033084 0.000000 19 C 3.221684 4.525623 1.408659 0.000000 20 C 4.479166 5.856024 2.449018 1.395135 0.000000 21 C 5.494503 6.649674 2.833310 2.417095 1.396455 22 C 5.523051 6.339408 2.447656 2.781144 2.411919 23 C 4.557169 5.132039 1.406555 2.401394 2.783417 24 H 5.045881 5.262173 2.163811 3.395599 3.870479 25 H 6.522681 7.213703 3.426959 3.868482 3.399484 26 H 6.478179 7.694335 3.920399 3.403635 2.158525 27 H 4.891478 6.444066 3.428864 2.154980 1.087326 28 H 2.608933 4.142989 2.167066 1.088936 2.139928 29 C 4.044029 2.708336 5.485110 6.204554 7.594589 30 H 3.886898 2.451188 5.927727 6.514651 7.905406 31 H 5.128437 3.705645 6.358039 7.176290 8.554280 32 H 3.681377 2.264193 4.720889 5.599704 6.966901 33 H 4.833866 4.144109 6.325191 6.727911 8.064789 34 H 4.451927 4.496374 5.079689 5.283609 6.478913 21 22 23 24 25 21 C 0.000000 22 C 1.394929 0.000000 23 C 2.418656 1.397083 0.000000 24 H 3.393555 2.141452 1.087296 0.000000 25 H 2.155966 1.087360 2.155792 2.458258 0.000000 26 H 1.087089 2.157609 3.405412 4.289477 2.487350 27 H 2.157388 3.399255 3.870721 4.957801 4.300891 28 H 3.393442 3.869833 3.396805 4.310076 4.957191 29 C 8.302654 7.799779 6.451426 6.316005 8.584159 30 H 8.704775 8.294980 6.978732 6.919944 9.123116 31 H 9.182991 8.580259 7.205430 6.941600 9.293570 32 H 7.553448 6.945744 5.571887 5.357475 7.678932 33 H 8.949899 8.670972 7.439340 7.493675 9.540049 34 H 7.368187 7.237827 6.186040 6.428780 8.130943 26 27 28 29 30 26 H 0.000000 27 H 2.488269 0.000000 28 H 4.288851 2.456863 0.000000 29 C 9.386244 8.249974 5.854135 0.000000 30 H 9.778824 8.484234 6.052158 1.099151 0.000000 31 H 10.268139 9.251229 6.886125 1.098598 1.759499 32 H 8.640369 7.713372 5.408118 1.089487 1.770066 33 H 9.987428 8.540114 6.169114 2.180288 2.568305 34 H 8.335872 6.896483 4.770255 3.497914 4.109135 31 32 33 34 31 H 0.000000 32 H 1.765337 0.000000 33 H 2.490565 3.099442 0.000000 34 H 4.099794 3.869909 2.262893 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1736589 0.3349168 0.3269387 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4997270662 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001287 -0.012805 -0.000723 Rot= 1.000000 0.000242 0.000006 -0.000445 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) = -796.928962153 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 -0.000489740 -0.002515894 0.000283311 2 6 0.001701892 0.004866985 -0.000574435 3 6 -0.005005322 0.002545295 0.001795675 4 1 0.003276288 -0.004502789 -0.001095987 5 6 0.001494915 0.001685303 -0.000938962 6 1 0.000075716 -0.000133277 0.000003579 7 1 0.000001843 -0.000047487 -0.000054543 8 1 -0.000129740 0.000389376 -0.000070672 9 14 -0.000799012 -0.000728845 0.000521383 10 6 -0.000068533 0.000181643 0.000167024 11 1 -0.000076982 -0.000066457 0.000041980 12 1 -0.000020349 -0.000042127 -0.000187532 13 1 0.000008298 0.000025334 -0.000024580 14 6 -0.000022377 0.000368346 -0.000009877 15 1 0.000109036 0.000035859 0.000062380 16 1 0.000029952 0.000094527 0.000040627 17 1 0.000494198 0.000430755 0.000587399 18 6 -0.000035221 0.000032285 -0.000059957 19 6 0.000015780 -0.000039617 0.000062831 20 6 0.000023207 0.000005949 -0.000011429 21 6 0.000010400 0.000004222 -0.000010435 22 6 -0.000009828 0.000001515 -0.000021766 23 6 0.000002906 -0.000014261 0.000005445 24 1 0.000006856 0.000003837 0.000015532 25 1 0.000004637 -0.000000981 -0.000003726 26 1 0.000002706 -0.000003693 -0.000008298 27 1 0.000003766 -0.000005761 -0.000003725 28 1 0.000043388 0.000045059 0.000001575 29 6 -0.000296630 -0.001010887 -0.000109371 30 1 0.000057401 -0.000113159 -0.000042864 31 1 -0.000024986 0.000029453 -0.000062533 32 1 -0.000265310 -0.000345440 -0.000317257 33 1 0.000004667 0.000095622 0.000001783 34 1 -0.000123821 -0.001270690 0.000017423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005322 RMS 0.001049180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004403189 RMS 0.000736162 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 --- 0.00041 0.00065 0.00173 0.00212 0.00284 Eigenvalues --- 0.00551 0.01286 0.01451 0.02006 0.02055 Eigenvalues --- 0.02074 0.02138 0.02163 0.02271 0.02326 Eigenvalues --- 0.02386 0.02412 0.02515 0.02792 0.02951 Eigenvalues --- 0.03304 0.03525 0.03765 0.04380 0.04749 Eigenvalues --- 0.04810 0.05161 0.05383 0.05411 0.05676 Eigenvalues --- 0.06787 0.07019 0.08015 0.09963 0.11505 Eigenvalues --- 0.12544 0.12721 0.12922 0.13585 0.13665 Eigenvalues --- 0.13914 0.14183 0.14734 0.14928 0.15246 Eigenvalues --- 0.15539 0.15661 0.15918 0.15993 0.16074 Eigenvalues --- 0.16143 0.16361 0.16447 0.16553 0.16919 Eigenvalues --- 0.17335 0.18646 0.18983 0.19791 0.20062 Eigenvalues --- 0.20225 0.21913 0.21991 0.23175 0.27591 Eigenvalues --- 0.29525 0.32617 0.33625 0.33646 0.33830 Eigenvalues --- 0.33894 0.33968 0.34039 0.34072 0.34134 Eigenvalues --- 0.34337 0.34425 0.34503 0.34574 0.34642 Eigenvalues --- 0.34767 0.34920 0.35093 0.35128 0.35134 Eigenvalues --- 0.35159 0.35213 0.36272 0.41464 0.41629 Eigenvalues --- 0.45503 0.45712 0.46486 0.46615 0.60773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.36380706D-04 EMin= 4.05219121D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04824898 RMS(Int)= 0.00065001 Iteration 2 RMS(Cart)= 0.00151689 RMS(Int)= 0.00006964 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00006963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006963 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000162 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53157 0.00043 0.00000 -0.00022 -0.00022 2.53135 R2 2.83762 -0.00001 0.00000 -0.00039 -0.00039 2.83722 R3 2.06242 -0.00001 0.00000 0.00004 0.00004 2.06245 R4 2.86962 0.00058 0.00000 -0.00082 -0.00082 2.86880 R5 2.06734 0.00013 0.00000 0.00054 0.00054 2.06788 R6 2.08702 0.00004 0.00000 0.00092 0.00092 2.08794 R7 2.92964 -0.00160 0.00000 0.00068 0.00068 2.93032 R8 3.63544 0.00119 0.00000 -0.00148 -0.00148 3.63396 R9 2.07459 0.00010 0.00000 0.00018 0.00018 2.07477 R10 2.07142 -0.00005 0.00000 -0.00055 -0.00055 2.07087 R11 2.07077 -0.00015 0.00000 -0.00003 -0.00003 2.07075 R12 3.58706 0.00006 0.00000 -0.00048 -0.00048 3.58658 R13 3.58243 0.00043 0.00000 0.00086 0.00086 3.58329 R14 3.59679 0.00002 0.00000 0.00069 0.00069 3.59748 R15 2.07264 0.00003 0.00000 -0.00012 -0.00012 2.07252 R16 2.06826 0.00014 0.00000 -0.00002 -0.00002 2.06825 R17 2.07174 -0.00003 0.00000 -0.00006 -0.00006 2.07168 R18 2.07234 0.00003 0.00000 0.00022 0.00022 2.07255 R19 2.07219 0.00006 0.00000 0.00019 0.00019 2.07237 R20 2.06723 -0.00079 0.00000 -0.00029 -0.00029 2.06694 R21 2.66198 0.00006 0.00000 -0.00002 -0.00002 2.66196 R22 2.65800 0.00002 0.00000 0.00007 0.00007 2.65807 R23 2.63642 0.00000 0.00000 0.00006 0.00006 2.63648 R24 2.05779 0.00002 0.00000 -0.00003 -0.00003 2.05776 R25 2.63892 -0.00002 0.00000 -0.00006 -0.00006 2.63886 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63603 -0.00001 0.00000 0.00002 0.00002 2.63605 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.64010 -0.00002 0.00000 -0.00007 -0.00007 2.64003 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05469 0.00000 0.00000 0.00005 0.00005 2.05474 R32 2.07709 -0.00011 0.00000 0.00009 0.00009 2.07719 R33 2.07605 0.00002 0.00000 -0.00017 -0.00017 2.07588 R34 2.05883 -0.00031 0.00000 -0.00049 -0.00049 2.05835 A1 2.28341 0.00159 0.00000 0.00393 0.00393 2.28735 A2 2.01807 -0.00077 0.00000 -0.00229 -0.00229 2.01578 A3 1.98120 -0.00083 0.00000 -0.00168 -0.00168 1.97953 A4 2.34734 0.00255 0.00000 0.00880 0.00869 2.35603 A5 1.99586 -0.00118 0.00000 -0.00169 -0.00180 1.99406 A6 1.93943 -0.00131 0.00000 -0.00625 -0.00636 1.93307 A7 1.81942 0.00013 0.00000 0.00039 -0.00036 1.81906 A8 1.91706 -0.00217 0.00000 -0.01509 -0.01512 1.90194 A9 2.16673 0.00259 0.00000 0.01889 0.01876 2.18549 A10 1.88630 -0.00185 0.00000 -0.02949 -0.02952 1.85678 A11 1.70789 0.00101 0.00000 0.02757 0.02739 1.73528 A12 1.93261 0.00004 0.00000 -0.00477 -0.00460 1.92801 A13 1.93836 0.00027 0.00000 -0.00041 -0.00041 1.93795 A14 1.94865 0.00014 0.00000 0.00124 0.00124 1.94989 A15 1.93563 -0.00062 0.00000 -0.00112 -0.00112 1.93451 A16 1.87772 -0.00011 0.00000 0.00032 0.00032 1.87804 A17 1.87214 0.00016 0.00000 -0.00067 -0.00067 1.87147 A18 1.88835 0.00018 0.00000 0.00064 0.00064 1.88899 A19 1.99421 -0.00033 0.00000 -0.00088 -0.00089 1.99332 A20 1.95432 0.00073 0.00000 0.00294 0.00293 1.95724 A21 1.82339 -0.00021 0.00000 -0.00113 -0.00113 1.82226 A22 1.94270 0.00009 0.00000 0.00343 0.00343 1.94612 A23 1.87266 0.00033 0.00000 0.00126 0.00127 1.87393 A24 1.86595 -0.00067 0.00000 -0.00655 -0.00654 1.85941 A25 1.92328 0.00021 0.00000 0.00164 0.00164 1.92491 A26 1.97470 -0.00019 0.00000 -0.00143 -0.00143 1.97327 A27 1.94271 -0.00004 0.00000 -0.00185 -0.00185 1.94086 A28 1.87228 0.00002 0.00000 0.00089 0.00089 1.87317 A29 1.87663 -0.00005 0.00000 0.00054 0.00054 1.87717 A30 1.87000 0.00005 0.00000 0.00035 0.00035 1.87035 A31 1.92201 -0.00019 0.00000 -0.00252 -0.00252 1.91948 A32 1.93597 -0.00003 0.00000 -0.00177 -0.00177 1.93420 A33 1.97006 0.00060 0.00000 0.00660 0.00660 1.97665 A34 1.87264 -0.00004 0.00000 -0.00155 -0.00156 1.87108 A35 1.88443 -0.00017 0.00000 -0.00134 -0.00134 1.88309 A36 1.87514 -0.00019 0.00000 0.00028 0.00028 1.87542 A37 2.10047 0.00015 0.00000 0.00119 0.00119 2.10166 A38 2.13927 -0.00010 0.00000 -0.00122 -0.00123 2.13804 A39 2.04344 -0.00005 0.00000 0.00002 0.00002 2.04346 A40 2.12454 0.00002 0.00000 -0.00013 -0.00012 2.12441 A41 2.09144 0.00005 0.00000 0.00038 0.00038 2.09182 A42 2.06720 -0.00007 0.00000 -0.00025 -0.00025 2.06695 A43 2.09369 0.00000 0.00000 0.00010 0.00010 2.09379 A44 2.09375 0.00000 0.00000 -0.00005 -0.00005 2.09369 A45 2.09575 0.00000 0.00000 -0.00005 -0.00005 2.09570 A46 2.08655 0.00000 0.00000 0.00001 0.00000 2.08656 A47 2.09794 0.00000 0.00000 0.00005 0.00005 2.09799 A48 2.09869 0.00000 0.00000 -0.00005 -0.00005 2.09864 A49 2.09540 0.00002 0.00000 -0.00007 -0.00007 2.09534 A50 2.09562 -0.00001 0.00000 0.00005 0.00005 2.09568 A51 2.09216 -0.00001 0.00000 0.00001 0.00001 2.09217 A52 2.12275 0.00002 0.00000 0.00006 0.00006 2.12281 A53 2.09143 0.00001 0.00000 -0.00012 -0.00012 2.09130 A54 2.06901 -0.00002 0.00000 0.00006 0.00006 2.06907 A55 1.94007 -0.00008 0.00000 0.00022 0.00022 1.94028 A56 1.92194 -0.00014 0.00000 -0.00094 -0.00094 1.92101 A57 1.97864 0.00033 0.00000 0.00123 0.00123 1.97988 A58 1.85656 -0.00002 0.00000 -0.00007 -0.00007 1.85649 A59 1.88404 0.00009 0.00000 -0.00045 -0.00045 1.88359 A60 1.87740 -0.00020 0.00000 -0.00006 -0.00006 1.87734 D1 -0.06353 -0.00032 0.00000 0.00941 0.00943 -0.05409 D2 3.11816 -0.00229 0.00000 -0.02145 -0.02147 3.09669 D3 3.11461 0.00027 0.00000 0.01064 0.01066 3.12527 D4 0.01311 -0.00170 0.00000 -0.02022 -0.02024 -0.00713 D5 2.06222 0.00031 0.00000 -0.01527 -0.01527 2.04695 D6 -2.16801 0.00015 0.00000 -0.01581 -0.01581 -2.18382 D7 -0.06384 0.00002 0.00000 -0.01573 -0.01573 -0.07957 D8 -1.11531 -0.00027 0.00000 -0.01649 -0.01649 -1.13180 D9 0.93765 -0.00043 0.00000 -0.01704 -0.01704 0.92061 D10 3.04182 -0.00056 0.00000 -0.01695 -0.01695 3.02486 D11 -2.26893 -0.00440 0.00000 0.00000 0.00001 -2.26892 D12 1.99681 -0.00135 0.00000 0.04075 0.04069 2.03751 D13 -0.34851 -0.00163 0.00000 0.04633 0.04637 -0.30214 D14 0.83351 -0.00248 0.00000 0.03020 0.03020 0.86371 D15 -1.18394 0.00057 0.00000 0.07095 0.07089 -1.11305 D16 2.75393 0.00030 0.00000 0.07654 0.07657 2.83049 D17 0.89085 -0.00126 0.00000 -0.00856 -0.00850 0.88235 D18 2.98659 -0.00113 0.00000 -0.00760 -0.00754 2.97905 D19 -1.18920 -0.00123 0.00000 -0.00672 -0.00666 -1.19586 D20 -1.08379 0.00067 0.00000 0.01435 0.01425 -1.06954 D21 1.01195 0.00080 0.00000 0.01531 0.01521 1.02716 D22 3.11935 0.00070 0.00000 0.01619 0.01609 3.13544 D23 -2.93552 0.00039 0.00000 -0.00109 -0.00105 -2.93657 D24 -0.83978 0.00052 0.00000 -0.00013 -0.00009 -0.83987 D25 1.26762 0.00042 0.00000 0.00075 0.00079 1.26841 D26 1.49174 -0.00131 0.00000 -0.06650 -0.06663 1.42512 D27 -0.73721 -0.00179 0.00000 -0.07311 -0.07323 -0.81044 D28 -2.75040 -0.00122 0.00000 -0.06615 -0.06627 -2.81667 D29 -2.81599 0.00080 0.00000 -0.03571 -0.03556 -2.85155 D30 1.23825 0.00033 0.00000 -0.04231 -0.04216 1.19608 D31 -0.77494 0.00089 0.00000 -0.03535 -0.03520 -0.81014 D32 -0.84767 -0.00077 0.00000 -0.05708 -0.05711 -0.90477 D33 -3.07662 -0.00125 0.00000 -0.06369 -0.06371 -3.14033 D34 1.19338 -0.00068 0.00000 -0.05673 -0.05675 1.13663 D35 3.00442 -0.00033 0.00000 0.00628 0.00628 3.01070 D36 -1.18288 -0.00028 0.00000 0.00762 0.00762 -1.17527 D37 0.92401 -0.00038 0.00000 0.00572 0.00572 0.92973 D38 -1.04389 0.00048 0.00000 0.01261 0.01261 -1.03128 D39 1.05199 0.00052 0.00000 0.01395 0.01394 1.06594 D40 -3.12429 0.00042 0.00000 0.01205 0.01205 -3.11225 D41 0.99197 -0.00009 0.00000 0.00735 0.00735 0.99932 D42 3.08785 -0.00005 0.00000 0.00868 0.00868 3.09654 D43 -1.08844 -0.00014 0.00000 0.00678 0.00679 -1.08165 D44 -3.00192 0.00028 0.00000 0.01039 0.01040 -2.99153 D45 -0.93156 0.00008 0.00000 0.00576 0.00577 -0.92580 D46 1.17386 0.00023 0.00000 0.00943 0.00944 1.18330 D47 1.02509 0.00005 0.00000 0.00627 0.00626 1.03135 D48 3.09545 -0.00015 0.00000 0.00163 0.00163 3.09708 D49 -1.08231 0.00000 0.00000 0.00531 0.00530 -1.07700 D50 -1.01486 0.00001 0.00000 0.00677 0.00677 -1.00808 D51 1.05550 -0.00019 0.00000 0.00214 0.00214 1.05764 D52 -3.12226 -0.00004 0.00000 0.00581 0.00582 -3.11644 D53 1.15692 0.00024 0.00000 -0.01103 -0.01102 1.14590 D54 -1.98821 0.00025 0.00000 -0.01493 -0.01492 -2.00313 D55 -3.00297 -0.00009 0.00000 -0.01202 -0.01202 -3.01500 D56 0.13508 -0.00008 0.00000 -0.01592 -0.01592 0.11916 D57 -0.91725 -0.00017 0.00000 -0.01081 -0.01081 -0.92806 D58 2.22080 -0.00016 0.00000 -0.01471 -0.01471 2.20609 D59 3.13996 0.00001 0.00000 -0.00391 -0.00391 3.13605 D60 0.00236 0.00001 0.00000 -0.00473 -0.00473 -0.00237 D61 0.00172 0.00001 0.00000 -0.00022 -0.00022 0.00150 D62 -3.13589 0.00001 0.00000 -0.00103 -0.00103 -3.13692 D63 -3.13982 -0.00001 0.00000 0.00424 0.00424 -3.13557 D64 -0.00005 -0.00001 0.00000 0.00433 0.00433 0.00427 D65 -0.00165 0.00000 0.00000 0.00047 0.00047 -0.00119 D66 3.13811 0.00000 0.00000 0.00055 0.00055 3.13866 D67 -0.00084 0.00000 0.00000 -0.00007 -0.00007 -0.00092 D68 -3.14015 0.00000 0.00000 -0.00040 -0.00040 -3.14054 D69 3.13681 0.00000 0.00000 0.00073 0.00073 3.13755 D70 -0.00249 0.00000 0.00000 0.00041 0.00041 -0.00208 D71 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00004 D72 -3.14038 0.00000 0.00000 0.00024 0.00024 -3.14013 D73 3.13913 0.00000 0.00000 0.00045 0.00045 3.13958 D74 -0.00108 0.00000 0.00000 0.00057 0.00057 -0.00051 D75 0.00023 0.00000 0.00000 0.00012 0.00012 0.00035 D76 -3.14050 0.00000 0.00000 0.00008 0.00008 -3.14042 D77 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D78 -0.00029 0.00000 0.00000 -0.00004 -0.00004 -0.00032 D79 0.00072 0.00000 0.00000 -0.00043 -0.00043 0.00029 D80 -3.13907 0.00000 0.00000 -0.00051 -0.00051 -3.13958 D81 3.14145 0.00000 0.00000 -0.00039 -0.00039 3.14106 D82 0.00166 0.00000 0.00000 -0.00047 -0.00047 0.00119 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.225890 0.001800 NO RMS Displacement 0.048559 0.001200 NO Predicted change in Energy=-3.350701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414765 0.401549 -0.243992 2 6 0 1.609949 0.239644 0.338816 3 6 0 2.132475 0.336087 1.760893 4 1 0 3.020993 0.987840 1.680046 5 6 0 2.650564 -1.056926 2.203205 6 1 0 3.339407 -1.476043 1.458045 7 1 0 3.186076 -1.006059 3.157949 8 1 0 1.821121 -1.764602 2.312653 9 14 0 1.231157 1.211595 3.216600 10 6 0 -0.115911 0.160459 4.042848 11 1 0 -0.493597 0.663837 4.941056 12 1 0 -0.973704 -0.027740 3.389674 13 1 0 0.276286 -0.815749 4.351130 14 6 0 0.575160 2.921723 2.726004 15 1 0 0.206460 3.450350 3.613398 16 1 0 1.373289 3.535358 2.291159 17 1 0 -0.239644 2.879012 1.997565 18 6 0 2.596119 1.505619 4.510634 19 6 0 3.662068 2.384523 4.235733 20 6 0 4.673164 2.625029 5.166499 21 6 0 4.643752 1.987652 6.408628 22 6 0 3.599380 1.112873 6.708461 23 6 0 2.591781 0.878329 5.769598 24 1 0 1.788406 0.193333 6.029682 25 1 0 3.567479 0.612843 7.673502 26 1 0 5.428828 2.173232 7.137300 27 1 0 5.482217 3.309993 4.924556 28 1 0 3.707745 2.897813 3.276465 29 6 0 -0.935412 0.699503 0.341183 30 1 0 -1.319085 1.665186 -0.017277 31 1 0 -1.661144 -0.060250 0.020543 32 1 0 -0.940649 0.720150 1.430204 33 1 0 0.397976 0.266431 -1.326870 34 1 0 2.417117 -0.015951 -0.354430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339531 0.000000 3 C 2.640905 1.518103 0.000000 4 H 3.292125 2.085603 1.104891 0.000000 5 C 3.621425 2.497983 1.550659 2.142892 0.000000 6 H 3.869859 2.680910 2.198230 2.494272 1.097919 7 H 4.608116 3.461714 2.205266 2.487385 1.095855 8 H 3.634073 2.820927 2.194146 3.068521 1.095791 9 Si 3.646693 3.061015 1.923011 2.369510 2.861446 10 C 4.326285 4.087140 3.208334 4.013422 3.538318 11 H 5.270545 5.077938 4.137283 4.805362 4.510277 12 H 3.913524 4.006806 3.526137 4.462268 3.949968 13 H 4.755643 4.357887 3.388435 4.233325 3.210754 14 C 3.898446 3.736710 3.168940 3.288773 4.517773 15 H 4.921183 4.795968 4.103650 4.209917 5.317691 16 H 4.143250 3.837888 3.330598 3.094872 4.767415 17 H 3.404505 3.624735 3.485603 3.782737 4.887453 18 C 5.346377 4.469820 3.023880 2.908752 3.448744 19 C 5.877508 4.898741 3.558171 2.982153 4.122849 20 C 7.235416 6.195149 4.826232 4.191111 5.140897 21 C 8.040983 7.007290 5.534945 5.098280 5.561280 22 C 7.680128 6.729988 5.218586 5.063114 5.089756 23 C 6.413266 5.555655 4.071204 4.113471 4.058057 24 H 6.425670 5.693851 4.285011 4.590190 4.116842 25 H 8.524727 7.600580 6.090548 6.029990 5.792496 26 H 9.097427 8.033803 6.568623 6.081484 6.519047 27 H 7.800770 6.741699 5.483945 4.687948 5.873159 28 H 5.428505 4.482900 3.367621 2.582281 4.231959 29 C 1.501394 2.586569 3.399938 4.186745 4.405836 30 H 2.157409 3.276921 4.103859 4.709138 5.300806 31 H 2.143044 3.300194 4.192546 5.076894 4.934390 32 H 2.177519 2.815593 3.114634 3.978528 4.080728 33 H 1.091404 2.060123 3.542262 4.054897 4.391680 34 H 2.048393 1.094275 2.163225 2.347627 2.771213 6 7 8 9 10 6 H 0.000000 7 H 1.770331 0.000000 8 H 1.766016 1.775673 0.000000 9 Si 3.841957 2.956880 3.165901 0.000000 10 C 4.615037 3.612053 3.232883 1.897937 0.000000 11 H 5.603781 4.416787 4.261894 2.499712 1.096728 12 H 4.942843 4.279553 3.462328 2.535216 1.094470 13 H 4.264814 3.150678 2.728045 2.511784 1.096284 14 C 5.346880 4.736130 4.866716 1.896194 3.136277 15 H 6.223364 5.380068 5.612023 2.493888 3.333427 16 H 5.447370 4.966084 5.318891 2.505298 4.083635 17 H 5.662790 5.308090 5.090107 2.535662 3.404265 18 C 4.331407 2.913131 4.015731 1.903706 3.063232 19 C 4.766931 3.589461 4.929763 2.885086 4.388256 20 C 5.687735 4.408005 5.962168 4.200871 5.501994 21 C 6.181162 4.653389 6.230864 4.736783 5.620493 22 C 5.859773 4.155337 5.546639 4.220346 4.670757 23 C 4.969054 3.274876 4.419216 2.912072 3.290683 24 H 5.108061 3.411579 4.201296 3.043158 2.752274 25 H 6.561049 4.812123 6.118882 5.067631 5.191691 26 H 7.066599 5.565345 7.197174 5.823838 6.661158 27 H 6.286053 5.198217 6.780647 5.039038 6.483518 28 H 4.751098 3.940355 5.121171 2.996732 4.764535 29 C 4.924881 5.275393 4.190105 3.636521 3.829423 30 H 5.809082 6.124874 5.201242 4.143360 4.494046 31 H 5.392253 5.850933 4.503860 4.494194 4.314557 32 H 4.810708 4.795285 3.818387 2.854727 2.796311 33 H 4.409533 5.431974 4.404153 4.714938 5.395293 34 H 2.503508 3.729399 3.244429 3.957982 5.077736 11 12 13 14 15 11 H 0.000000 12 H 1.765097 0.000000 13 H 1.769153 1.762905 0.000000 14 C 3.338674 3.396876 4.086448 0.000000 15 H 3.165030 3.679667 4.329980 1.096748 0.000000 16 H 4.330457 4.405767 4.937512 1.096654 1.765512 17 H 3.692646 3.305453 4.410976 1.093780 1.770975 18 C 3.231131 4.043684 3.285698 3.045411 3.208970 19 C 4.552779 5.293885 4.660319 3.478055 3.669403 20 C 5.531050 6.487019 5.642367 4.778878 4.800492 21 C 5.504417 6.688176 5.582751 5.566655 5.444480 22 C 4.480827 5.764412 4.507720 5.317688 5.153166 23 C 3.201881 4.381516 3.200541 4.183979 4.117553 24 H 2.571772 3.827240 2.474325 4.453129 4.353061 25 H 4.895017 6.275657 4.889885 6.225964 5.986012 26 H 6.494373 7.738307 6.576126 6.601354 6.428223 27 H 6.535500 7.428004 6.667254 5.391066 5.438056 28 H 5.041109 5.521561 5.169173 3.180671 3.560592 29 C 4.621180 3.134270 4.454647 3.592696 4.424752 30 H 5.125348 3.820026 5.270980 3.562673 4.323876 31 H 5.108711 3.438703 4.803999 4.605729 5.359186 32 H 3.539648 2.097607 3.517347 2.970471 3.679156 33 H 6.343479 4.920755 5.781489 4.848480 5.880499 34 H 6.080833 5.051348 5.231169 4.638082 5.713660 16 17 18 19 20 16 H 0.000000 17 H 1.765940 0.000000 18 C 3.246725 4.030295 0.000000 19 C 3.216255 4.525182 1.408648 0.000000 20 C 4.470509 5.851695 2.448949 1.395164 0.000000 21 C 5.481320 6.640750 2.833291 2.417164 1.396424 22 C 5.507855 6.328499 2.447698 2.781260 2.411903 23 C 4.543573 5.123273 1.406592 2.401432 2.783315 24 H 5.031700 5.252030 2.163793 3.395611 3.870408 25 H 6.505780 7.200414 3.426999 3.868598 3.399484 26 H 6.464354 7.684178 3.920373 3.403701 2.158520 27 H 4.885576 6.441484 3.428798 2.154974 1.087326 28 H 2.612848 4.149436 2.167276 1.088920 2.139783 29 C 4.144223 2.824527 5.523211 6.256488 7.645093 30 H 4.009402 2.588079 5.988010 6.589190 7.981220 31 H 5.224164 3.816876 6.382567 7.216740 8.591569 32 H 3.744457 2.339656 4.755496 5.641466 7.007379 33 H 4.972651 4.275980 6.359550 6.788458 8.124288 34 H 4.549782 4.579418 5.100594 5.327454 6.522666 21 22 23 24 25 21 C 0.000000 22 C 1.394937 0.000000 23 C 2.418583 1.397044 0.000000 24 H 3.393550 2.141477 1.087324 0.000000 25 H 2.156007 1.087360 2.155765 2.458299 0.000000 26 H 1.087082 2.157578 3.405323 4.289463 2.487357 27 H 2.157331 3.399224 3.870621 4.957732 4.300876 28 H 3.393368 3.869929 3.396969 4.310252 4.957287 29 C 8.342679 7.827991 6.476168 6.327275 8.605024 30 H 8.772210 8.350563 7.028651 6.956188 9.172459 31 H 9.206153 8.589388 7.212485 6.933502 9.292973 32 H 7.587938 6.973241 5.597626 5.374055 7.701526 33 H 8.990392 8.690915 7.452990 7.487155 9.548426 34 H 7.396707 7.249580 6.191442 6.418407 8.134273 26 27 28 29 30 26 H 0.000000 27 H 2.488235 0.000000 28 H 4.288729 2.456593 0.000000 29 C 9.426699 8.307101 5.916701 0.000000 30 H 9.847864 8.566494 6.134910 1.099201 0.000000 31 H 10.290986 9.297069 6.940903 1.098509 1.759422 32 H 8.674828 7.756996 5.455131 1.089229 1.769607 33 H 10.029334 8.613542 6.250555 2.178962 2.572906 34 H 8.365939 6.951577 4.831059 3.497885 4.110851 31 32 33 34 31 H 0.000000 32 H 1.765016 0.000000 33 H 2.482381 3.098263 0.000000 34 H 4.095702 3.873158 2.258830 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1791940 0.3341114 0.3246559 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6348283126 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.007389 0.007566 -0.000253 Rot= 1.000000 -0.000313 -0.000040 0.000527 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) = -796.929271208 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 -0.000470875 -0.002349952 0.000373020 2 6 0.001083005 0.003485515 -0.000778115 3 6 -0.001716039 0.000593327 0.000723834 4 1 0.001267588 -0.001756331 -0.000378346 5 6 0.000043067 0.000108513 -0.000059819 6 1 -0.000010690 0.000010070 -0.000008001 7 1 -0.000017931 -0.000028003 -0.000037700 8 1 -0.000023077 -0.000088857 0.000100124 9 14 -0.000016137 -0.000006634 0.000009858 10 6 0.000025985 0.000133797 -0.000130786 11 1 -0.000015322 -0.000021613 0.000019087 12 1 -0.000011201 -0.000024458 -0.000037346 13 1 -0.000029226 -0.000033547 0.000023415 14 6 -0.000069942 0.000091101 0.000041966 15 1 0.000022086 -0.000035529 -0.000000332 16 1 -0.000002276 -0.000038608 -0.000020147 17 1 -0.000029776 -0.000102314 -0.000076282 18 6 -0.000058433 -0.000037407 0.000052216 19 6 0.000001404 -0.000052767 -0.000001761 20 6 0.000033509 -0.000031101 -0.000018748 21 6 -0.000005120 0.000009798 0.000019033 22 6 0.000015296 -0.000001448 -0.000005940 23 6 0.000007581 0.000016436 -0.000003289 24 1 0.000023408 0.000020463 0.000010923 25 1 0.000011741 -0.000004408 -0.000006092 26 1 0.000012250 -0.000000208 -0.000008987 27 1 0.000003218 -0.000002889 -0.000004637 28 1 -0.000038134 0.000027506 0.000003802 29 6 -0.000056951 0.000041321 0.000003216 30 1 0.000006966 -0.000005247 0.000018532 31 1 -0.000004714 0.000028524 0.000026430 32 1 0.000068495 0.000082055 0.000179102 33 1 -0.000001528 0.000006208 0.000006293 34 1 -0.000048226 -0.000033315 -0.000034524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485515 RMS 0.000530025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562580 RMS 0.000228211 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= -3.09D-04 DEPred=-3.35D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.2561D+00 6.9067D-01 Trust test= 9.22D-01 RLast= 2.30D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00065 0.00174 0.00213 0.00285 Eigenvalues --- 0.00557 0.01285 0.01441 0.02007 0.02038 Eigenvalues --- 0.02075 0.02138 0.02162 0.02271 0.02328 Eigenvalues --- 0.02386 0.02413 0.02515 0.02770 0.02952 Eigenvalues --- 0.03325 0.03519 0.03755 0.04382 0.04749 Eigenvalues --- 0.04837 0.05162 0.05383 0.05418 0.05704 Eigenvalues --- 0.06787 0.07020 0.08016 0.09978 0.11511 Eigenvalues --- 0.12539 0.12725 0.12914 0.13582 0.13662 Eigenvalues --- 0.13935 0.14197 0.14735 0.14936 0.15260 Eigenvalues --- 0.15559 0.15661 0.15919 0.15993 0.16074 Eigenvalues --- 0.16162 0.16357 0.16460 0.16568 0.16904 Eigenvalues --- 0.17329 0.18650 0.18962 0.19798 0.20046 Eigenvalues --- 0.20234 0.21913 0.21991 0.23173 0.27524 Eigenvalues --- 0.29822 0.32615 0.33625 0.33680 0.33829 Eigenvalues --- 0.33895 0.33978 0.34040 0.34073 0.34140 Eigenvalues --- 0.34340 0.34424 0.34503 0.34585 0.34642 Eigenvalues --- 0.34797 0.34922 0.35093 0.35128 0.35134 Eigenvalues --- 0.35159 0.35213 0.36278 0.41467 0.41628 Eigenvalues --- 0.45506 0.45716 0.46614 0.48304 0.61160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10748275D-05 EMin= 4.05175280D-04 Quartic linear search produced a step of -0.02099. Iteration 1 RMS(Cart)= 0.00649806 RMS(Int)= 0.00002248 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 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 2.53135 -0.00014 0.00000 0.00000 0.00001 2.53135 R2 2.83722 0.00008 0.00001 0.00010 0.00010 2.83733 R3 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R4 2.86880 -0.00008 0.00002 0.00058 0.00059 2.86939 R5 2.06788 0.00000 -0.00001 -0.00003 -0.00004 2.06784 R6 2.08794 0.00001 -0.00002 0.00004 0.00002 2.08796 R7 2.93032 0.00000 -0.00001 0.00015 0.00014 2.93046 R8 3.63396 -0.00004 0.00003 0.00013 0.00016 3.63413 R9 2.07477 0.00000 0.00000 -0.00004 -0.00004 2.07473 R10 2.07087 -0.00004 0.00001 -0.00014 -0.00013 2.07074 R11 2.07075 0.00008 0.00000 0.00026 0.00026 2.07101 R12 3.58658 -0.00006 0.00001 -0.00016 -0.00015 3.58643 R13 3.58329 -0.00004 -0.00002 0.00019 0.00017 3.58346 R14 3.59748 0.00001 -0.00001 -0.00008 -0.00009 3.59739 R15 2.07252 0.00001 0.00000 0.00004 0.00004 2.07255 R16 2.06825 0.00004 0.00000 -0.00006 -0.00006 2.06819 R17 2.07168 0.00003 0.00000 0.00012 0.00012 2.07180 R18 2.07255 -0.00003 0.00000 -0.00010 -0.00010 2.07245 R19 2.07237 -0.00002 0.00000 -0.00004 -0.00004 2.07233 R20 2.06694 0.00008 0.00001 0.00001 0.00002 2.06696 R21 2.66196 -0.00003 0.00000 -0.00006 -0.00006 2.66190 R22 2.65807 0.00000 0.00000 -0.00005 -0.00005 2.65802 R23 2.63648 0.00001 0.00000 0.00000 0.00000 2.63648 R24 2.05776 0.00001 0.00000 0.00001 0.00001 2.05777 R25 2.63886 -0.00001 0.00000 0.00000 0.00000 2.63886 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63605 -0.00001 0.00000 0.00000 0.00000 2.63605 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.64003 0.00002 0.00000 0.00003 0.00003 2.64006 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05474 -0.00002 0.00000 -0.00006 -0.00006 2.05469 R32 2.07719 -0.00002 0.00000 -0.00006 -0.00006 2.07713 R33 2.07588 -0.00002 0.00000 -0.00002 -0.00001 2.07587 R34 2.05835 0.00018 0.00001 -0.00009 -0.00008 2.05826 A1 2.28735 -0.00049 -0.00008 0.00000 -0.00008 2.28726 A2 2.01578 0.00023 0.00005 0.00007 0.00012 2.01590 A3 1.97953 0.00025 0.00004 -0.00003 0.00001 1.97954 A4 2.35603 -0.00090 -0.00018 -0.00071 -0.00089 2.35514 A5 1.99406 0.00040 0.00004 0.00019 0.00023 1.99429 A6 1.93307 0.00050 0.00013 0.00055 0.00068 1.93375 A7 1.81906 0.00007 0.00001 0.00008 0.00010 1.81917 A8 1.90194 0.00012 0.00032 -0.00073 -0.00041 1.90153 A9 2.18549 -0.00045 -0.00039 -0.00075 -0.00114 2.18435 A10 1.85678 -0.00076 0.00062 -0.00230 -0.00168 1.85511 A11 1.73528 0.00074 -0.00058 0.00409 0.00352 1.73880 A12 1.92801 0.00021 0.00010 -0.00027 -0.00018 1.92783 A13 1.93795 -0.00004 0.00001 -0.00022 -0.00021 1.93774 A14 1.94989 0.00001 -0.00003 -0.00034 -0.00036 1.94953 A15 1.93451 0.00011 0.00002 0.00108 0.00110 1.93561 A16 1.87804 0.00000 -0.00001 0.00000 -0.00001 1.87803 A17 1.87147 -0.00001 0.00001 0.00009 0.00010 1.87157 A18 1.88899 -0.00008 -0.00001 -0.00063 -0.00065 1.88834 A19 1.99332 -0.00005 0.00002 -0.00124 -0.00123 1.99209 A20 1.95724 -0.00004 -0.00006 -0.00003 -0.00009 1.95715 A21 1.82226 0.00007 0.00002 0.00127 0.00130 1.82355 A22 1.94612 -0.00005 -0.00007 -0.00003 -0.00010 1.94602 A23 1.87393 0.00003 -0.00003 0.00007 0.00005 1.87398 A24 1.85941 0.00005 0.00014 0.00016 0.00030 1.85971 A25 1.92491 0.00005 -0.00003 0.00044 0.00041 1.92532 A26 1.97327 -0.00004 0.00003 0.00075 0.00078 1.97405 A27 1.94086 0.00005 0.00004 -0.00044 -0.00041 1.94045 A28 1.87317 0.00000 -0.00002 0.00012 0.00010 1.87327 A29 1.87717 -0.00004 -0.00001 -0.00035 -0.00036 1.87681 A30 1.87035 -0.00003 -0.00001 -0.00057 -0.00057 1.86977 A31 1.91948 0.00000 0.00005 0.00012 0.00017 1.91965 A32 1.93420 0.00000 0.00004 -0.00029 -0.00026 1.93394 A33 1.97665 -0.00014 -0.00014 -0.00060 -0.00073 1.97592 A34 1.87108 0.00003 0.00003 0.00028 0.00032 1.87140 A35 1.88309 0.00008 0.00003 0.00054 0.00057 1.88367 A36 1.87542 0.00005 -0.00001 0.00001 0.00000 1.87542 A37 2.10166 -0.00010 -0.00002 -0.00077 -0.00080 2.10087 A38 2.13804 0.00012 0.00003 0.00083 0.00086 2.13890 A39 2.04346 -0.00002 0.00000 -0.00006 -0.00006 2.04340 A40 2.12441 0.00003 0.00000 0.00010 0.00010 2.12452 A41 2.09182 -0.00003 -0.00001 -0.00017 -0.00018 2.09164 A42 2.06695 0.00001 0.00001 0.00007 0.00007 2.06702 A43 2.09379 0.00000 0.00000 -0.00003 -0.00003 2.09376 A44 2.09369 0.00000 0.00000 0.00004 0.00004 2.09373 A45 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A46 2.08656 -0.00001 0.00000 -0.00006 -0.00006 2.08650 A47 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A48 2.09864 0.00001 0.00000 0.00007 0.00007 2.09871 A49 2.09534 0.00001 0.00000 0.00006 0.00006 2.09539 A50 2.09568 -0.00001 0.00000 -0.00003 -0.00004 2.09564 A51 2.09217 0.00000 0.00000 -0.00002 -0.00002 2.09215 A52 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A53 2.09130 0.00001 0.00000 0.00009 0.00009 2.09139 A54 2.06907 -0.00002 0.00000 -0.00008 -0.00008 2.06898 A55 1.94028 -0.00001 0.00000 -0.00045 -0.00046 1.93982 A56 1.92101 0.00007 0.00002 0.00048 0.00050 1.92151 A57 1.97988 -0.00009 -0.00003 -0.00013 -0.00016 1.97972 A58 1.85649 0.00000 0.00000 0.00003 0.00004 1.85653 A59 1.88359 0.00000 0.00001 -0.00024 -0.00023 1.88335 A60 1.87734 0.00004 0.00000 0.00033 0.00033 1.87767 D1 -0.05409 0.00056 -0.00020 0.00410 0.00391 -0.05019 D2 3.09669 -0.00030 0.00045 0.00001 0.00046 3.09715 D3 3.12527 0.00050 -0.00022 0.00251 0.00228 3.12756 D4 -0.00713 -0.00035 0.00042 -0.00159 -0.00116 -0.00829 D5 2.04695 -0.00004 0.00032 0.00586 0.00618 2.05314 D6 -2.18382 0.00000 0.00033 0.00593 0.00626 -2.17756 D7 -0.07957 0.00004 0.00033 0.00661 0.00694 -0.07262 D8 -1.13180 0.00002 0.00035 0.00744 0.00778 -1.12402 D9 0.92061 0.00005 0.00036 0.00750 0.00786 0.92847 D10 3.02486 0.00009 0.00036 0.00819 0.00854 3.03341 D11 -2.26892 -0.00156 0.00000 0.00000 0.00000 -2.26893 D12 2.03751 -0.00077 -0.00085 0.00289 0.00203 2.03954 D13 -0.30214 -0.00076 -0.00097 0.00517 0.00420 -0.29794 D14 0.86371 -0.00073 -0.00063 0.00399 0.00336 0.86706 D15 -1.11305 0.00006 -0.00149 0.00688 0.00539 -1.10766 D16 2.83049 0.00007 -0.00161 0.00916 0.00755 2.83805 D17 0.88235 0.00003 0.00018 -0.00512 -0.00494 0.87741 D18 2.97905 0.00001 0.00016 -0.00550 -0.00534 2.97371 D19 -1.19586 0.00000 0.00014 -0.00579 -0.00565 -1.20151 D20 -1.06954 0.00027 -0.00030 -0.00376 -0.00405 -1.07359 D21 1.02716 0.00025 -0.00032 -0.00414 -0.00445 1.02271 D22 3.13544 0.00024 -0.00034 -0.00443 -0.00476 3.13067 D23 -2.93657 -0.00030 0.00002 -0.00724 -0.00721 -2.94379 D24 -0.83987 -0.00032 0.00000 -0.00762 -0.00762 -0.84748 D25 1.26841 -0.00033 -0.00002 -0.00791 -0.00793 1.26048 D26 1.42512 -0.00024 0.00140 -0.00630 -0.00490 1.42022 D27 -0.81044 -0.00010 0.00154 -0.00515 -0.00361 -0.81405 D28 -2.81667 -0.00019 0.00139 -0.00605 -0.00466 -2.82132 D29 -2.85155 0.00025 0.00075 -0.00307 -0.00233 -2.85388 D30 1.19608 0.00039 0.00089 -0.00192 -0.00104 1.19504 D31 -0.81014 0.00031 0.00074 -0.00282 -0.00209 -0.81223 D32 -0.90477 -0.00019 0.00120 -0.00381 -0.00261 -0.90739 D33 -3.14033 -0.00005 0.00134 -0.00266 -0.00133 3.14153 D34 1.13663 -0.00013 0.00119 -0.00356 -0.00237 1.13426 D35 3.01070 0.00008 -0.00013 0.00772 0.00759 3.01828 D36 -1.17527 0.00009 -0.00016 0.00869 0.00853 -1.16674 D37 0.92973 0.00007 -0.00012 0.00816 0.00804 0.93777 D38 -1.03128 -0.00006 -0.00026 0.00658 0.00632 -1.02496 D39 1.06594 -0.00005 -0.00029 0.00755 0.00726 1.07319 D40 -3.11225 -0.00007 -0.00025 0.00702 0.00677 -3.10548 D41 0.99932 0.00000 -0.00015 0.00680 0.00665 1.00597 D42 3.09654 0.00001 -0.00018 0.00777 0.00759 3.10412 D43 -1.08165 -0.00001 -0.00014 0.00724 0.00710 -1.07455 D44 -2.99153 -0.00009 -0.00022 -0.00261 -0.00283 -2.99435 D45 -0.92580 -0.00005 -0.00012 -0.00237 -0.00249 -0.92828 D46 1.18330 -0.00009 -0.00020 -0.00299 -0.00319 1.18012 D47 1.03135 0.00005 -0.00013 -0.00085 -0.00098 1.03037 D48 3.09708 0.00009 -0.00003 -0.00061 -0.00064 3.09644 D49 -1.07700 0.00005 -0.00011 -0.00123 -0.00134 -1.07834 D50 -1.00808 0.00001 -0.00014 -0.00102 -0.00116 -1.00924 D51 1.05764 0.00004 -0.00004 -0.00077 -0.00082 1.05682 D52 -3.11644 0.00000 -0.00012 -0.00140 -0.00152 -3.11796 D53 1.14590 0.00000 0.00023 -0.00368 -0.00345 1.14245 D54 -2.00313 0.00001 0.00031 -0.00388 -0.00356 -2.00669 D55 -3.01500 0.00000 0.00025 -0.00442 -0.00416 -3.01916 D56 0.11916 0.00000 0.00033 -0.00461 -0.00428 0.11488 D57 -0.92806 -0.00001 0.00023 -0.00433 -0.00410 -0.93216 D58 2.20609 0.00000 0.00031 -0.00453 -0.00422 2.20187 D59 3.13605 0.00001 0.00008 0.00021 0.00029 3.13634 D60 -0.00237 0.00003 0.00010 0.00077 0.00087 -0.00150 D61 0.00150 0.00001 0.00000 0.00039 0.00040 0.00190 D62 -3.13692 0.00002 0.00002 0.00095 0.00097 -3.13594 D63 -3.13557 -0.00001 -0.00009 0.00007 -0.00002 -3.13560 D64 0.00427 -0.00001 -0.00009 0.00005 -0.00004 0.00423 D65 -0.00119 -0.00001 -0.00001 -0.00013 -0.00014 -0.00132 D66 3.13866 0.00000 -0.00001 -0.00015 -0.00016 3.13850 D67 -0.00092 -0.00001 0.00000 -0.00048 -0.00047 -0.00139 D68 -3.14054 0.00000 0.00001 0.00003 0.00004 -3.14050 D69 3.13755 -0.00002 -0.00002 -0.00103 -0.00105 3.13650 D70 -0.00208 -0.00001 -0.00001 -0.00052 -0.00053 -0.00261 D71 -0.00004 0.00001 0.00000 0.00028 0.00028 0.00024 D72 -3.14013 0.00000 -0.00001 0.00020 0.00019 -3.13994 D73 3.13958 -0.00001 -0.00001 -0.00022 -0.00023 3.13935 D74 -0.00051 -0.00001 -0.00001 -0.00031 -0.00032 -0.00083 D75 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D76 -3.14042 0.00000 0.00000 -0.00015 -0.00015 -3.14057 D77 3.14044 0.00000 0.00000 0.00006 0.00006 3.14050 D78 -0.00032 0.00000 0.00000 -0.00007 -0.00007 -0.00039 D79 0.00029 0.00000 0.00001 -0.00005 -0.00004 0.00025 D80 -3.13958 0.00000 0.00001 -0.00003 -0.00002 -3.13960 D81 3.14106 0.00000 0.00001 0.00008 0.00009 3.14114 D82 0.00119 0.00000 0.00001 0.00009 0.00010 0.00129 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.034768 0.001800 NO RMS Displacement 0.006496 0.001200 NO Predicted change in Energy=-5.721976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411360 0.400160 -0.241626 2 6 0 1.608365 0.238356 0.337470 3 6 0 2.134595 0.337277 1.758346 4 1 0 3.023368 0.988275 1.674117 5 6 0 2.655432 -1.054837 2.200518 6 1 0 3.338766 -1.475878 1.451412 7 1 0 3.198016 -1.001254 3.151034 8 1 0 1.827186 -1.762722 2.318725 9 14 0 1.232741 1.211173 3.214804 10 6 0 -0.114380 0.157559 4.037622 11 1 0 -0.498896 0.662085 4.932306 12 1 0 -0.968011 -0.037371 3.381033 13 1 0 0.280564 -0.815857 4.351409 14 6 0 0.575355 2.921157 2.725211 15 1 0 0.203661 3.447983 3.612362 16 1 0 1.373714 3.536310 2.292999 17 1 0 -0.237316 2.877566 1.994432 18 6 0 2.595580 1.504783 4.511097 19 6 0 3.663218 2.381507 4.235951 20 6 0 4.673599 2.622190 5.167449 21 6 0 4.641432 1.987570 6.410919 22 6 0 3.595203 1.115135 6.711117 23 6 0 2.588513 0.880189 5.771359 24 1 0 1.783747 0.197042 6.031873 25 1 0 3.561206 0.617139 7.677133 26 1 0 5.425839 2.173424 7.140246 27 1 0 5.483974 3.305491 4.925240 28 1 0 3.710435 2.893335 3.275971 29 6 0 -0.935826 0.704575 0.347248 30 1 0 -1.320871 1.666393 -0.019930 31 1 0 -1.663600 -0.058313 0.038941 32 1 0 -0.935136 0.737714 1.435929 33 1 0 0.390274 0.260951 -1.323910 34 1 0 2.412479 -0.022460 -0.357348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339535 0.000000 3 C 2.640716 1.518417 0.000000 4 H 3.292194 2.085962 1.104903 0.000000 5 C 3.621732 2.497928 1.550732 2.141678 0.000000 6 H 3.867248 2.678386 2.198128 2.494219 1.097898 7 H 4.608639 3.461180 2.205019 2.483951 1.095787 8 H 3.638409 2.824458 2.195113 3.068283 1.095931 9 Si 3.644080 3.060476 1.923098 2.372708 2.861404 10 C 4.318243 4.082341 3.207069 4.015185 3.537897 11 H 5.259918 5.072732 4.137004 4.809214 4.512236 12 H 3.900994 3.997126 3.521313 4.460563 3.944388 13 H 4.753080 4.357307 3.389856 4.236244 3.213011 14 C 3.896722 3.737089 3.168990 3.291443 4.517804 15 H 4.917884 4.795812 4.103946 4.213989 5.317883 16 H 4.145587 3.841309 3.331458 3.097879 4.767598 17 H 3.399746 3.621807 3.483499 3.782074 4.886129 18 C 5.345969 4.471866 3.025428 2.915173 3.448770 19 C 5.877841 4.900374 3.557259 2.985547 4.119112 20 C 7.236173 6.197340 4.825905 4.194795 5.137724 21 C 8.041749 7.010422 5.536618 5.104313 5.561287 22 C 7.680409 6.733472 5.221914 5.070943 5.092883 23 C 6.412987 5.558757 4.074932 4.121671 4.061983 24 H 6.425067 5.697253 4.290198 4.599212 4.123872 25 H 8.524984 7.604453 6.094718 6.038477 5.797348 26 H 9.098434 8.037123 6.570280 6.087282 6.519029 27 H 7.801850 6.743537 5.482504 4.689762 5.868324 28 H 5.428933 4.483570 3.364505 2.582102 4.225837 29 C 1.501449 2.586573 3.399057 4.185246 4.407638 30 H 2.157109 3.278330 4.107196 4.711905 5.305324 31 H 2.143449 3.298922 4.187975 5.073147 4.931482 32 H 2.177426 2.815203 3.112483 3.973572 4.085342 33 H 1.091404 2.060204 3.542426 4.055904 4.391336 34 H 2.048531 1.094256 2.163975 2.349813 2.769026 6 7 8 9 10 6 H 0.000000 7 H 1.770252 0.000000 8 H 1.766178 1.775316 0.000000 9 Si 3.842543 2.959934 3.162337 0.000000 10 C 4.613114 3.619511 3.226726 1.897859 0.000000 11 H 5.604923 4.427955 4.256894 2.499976 1.096748 12 H 4.933667 4.282261 3.452312 2.535706 1.094437 13 H 4.265935 3.160190 2.724040 2.511447 1.096349 14 C 5.347235 4.737614 4.865288 1.896286 3.136181 15 H 6.224387 5.382815 5.608990 2.494068 3.333000 16 H 5.449012 4.965259 5.318462 2.505167 4.083393 17 H 5.660010 5.308906 5.089165 2.535200 3.404142 18 C 4.335705 2.914262 4.009178 1.903657 3.063181 19 C 4.768474 3.582810 4.921524 2.884379 4.388112 20 C 5.690771 4.401435 5.953549 4.200393 5.502333 21 C 6.187820 4.652243 6.223401 4.736783 5.621319 22 C 5.868867 4.160656 5.540853 4.220741 4.671781 23 C 4.977536 3.282899 4.414212 2.912669 3.291453 24 H 5.118336 3.425683 4.198812 3.044331 2.753449 25 H 6.571895 4.820444 6.114172 5.068235 5.192994 26 H 7.073621 5.563775 7.189618 5.823838 6.662133 27 H 6.287360 5.188590 6.771469 5.038327 6.483742 28 H 4.749440 3.930141 5.112907 2.995392 4.763800 29 C 4.923991 5.278230 4.196249 3.630730 3.820060 30 H 5.809555 6.131207 5.209453 4.146283 4.493989 31 H 5.387786 5.848895 4.504222 4.481796 4.293732 32 H 4.813156 4.800890 3.829090 2.843985 2.789091 33 H 4.405973 5.431547 4.407807 4.713024 5.386223 34 H 2.498408 3.726103 3.245373 3.959028 5.072789 11 12 13 14 15 11 H 0.000000 12 H 1.765149 0.000000 13 H 1.768986 1.762558 0.000000 14 C 3.335969 3.400731 4.086159 0.000000 15 H 3.161815 3.684294 4.328099 1.096694 0.000000 16 H 4.328254 4.408934 4.936942 1.096630 1.765657 17 H 3.688887 3.309597 4.411906 1.093789 1.771309 18 C 3.234709 4.044065 3.281794 3.045786 3.210145 19 C 4.556810 5.294350 4.656051 3.479720 3.673523 20 C 5.536427 6.487859 5.637806 4.780116 4.804225 21 C 5.510552 6.689278 5.578347 5.566777 5.445965 22 C 4.486767 5.765471 4.503752 5.316827 5.152381 23 C 3.206817 4.382286 3.196788 4.182985 4.116109 24 H 2.575999 3.828064 2.471737 4.451407 4.349635 25 H 4.901074 6.276835 4.886362 6.224574 5.984074 26 H 6.500895 7.739548 6.571702 6.601426 6.429744 27 H 6.540824 7.428823 6.662602 5.392808 5.442945 28 H 5.043847 5.521588 5.165141 3.183211 3.566266 29 C 4.606025 3.123359 4.452484 3.584915 4.414259 30 H 5.119465 3.820193 5.275866 3.564534 4.323402 31 H 5.081390 3.413776 4.790723 4.594150 5.343231 32 H 3.524298 2.094103 3.520161 2.951483 3.657769 33 H 6.331806 4.906162 5.777612 4.848333 5.878671 34 H 6.076606 5.040181 5.229429 4.641344 5.716769 16 17 18 19 20 16 H 0.000000 17 H 1.765929 0.000000 18 C 3.246540 4.030315 0.000000 19 C 3.217214 4.525997 1.408617 0.000000 20 C 4.470719 5.852380 2.448992 1.395166 0.000000 21 C 5.480314 6.640755 2.833358 2.417142 1.396422 22 C 5.506077 6.327835 2.447685 2.781146 2.411859 23 C 4.541994 5.122499 1.406566 2.401338 2.783319 24 H 5.029714 5.250794 2.163798 3.395532 3.870378 25 H 6.503505 7.199402 3.426971 3.868479 3.399435 26 H 6.463202 7.684175 3.920443 3.403683 2.158514 27 H 4.886329 6.442508 3.428831 2.154998 1.087324 28 H 2.615323 4.150582 2.167144 1.088926 2.139835 29 C 4.139885 2.814786 5.518043 6.251825 7.640500 30 H 4.013355 2.588181 5.991236 6.592803 7.984743 31 H 5.217985 3.804946 6.370562 7.207122 8.581771 32 H 3.727935 2.319017 4.744577 5.629124 6.995242 33 H 4.977666 4.272228 6.360644 6.791242 8.127735 34 H 4.557216 4.578475 5.105658 5.333085 6.529182 21 22 23 24 25 21 C 0.000000 22 C 1.394939 0.000000 23 C 2.418637 1.397058 0.000000 24 H 3.393528 2.141411 1.087293 0.000000 25 H 2.155984 1.087355 2.155760 2.458195 0.000000 26 H 1.087085 2.157627 3.405397 4.289453 2.487393 27 H 2.157322 3.399187 3.870621 4.957699 4.300836 28 H 3.393385 3.869820 3.396826 4.310118 4.957173 29 C 8.337864 7.822890 6.470918 6.322074 8.599892 30 H 8.775421 8.353363 7.031388 6.958589 9.174987 31 H 9.194627 8.576125 7.198740 6.918428 9.278836 32 H 7.576990 6.963766 5.588591 5.367248 7.693130 33 H 8.993394 8.692690 7.453761 7.486882 9.549893 34 H 7.403910 7.256456 6.197322 6.423833 8.141347 26 27 28 29 30 26 H 0.000000 27 H 2.488214 0.000000 28 H 4.288765 2.456705 0.000000 29 C 9.421948 8.302807 5.912345 0.000000 30 H 9.851055 8.570137 6.138598 1.099170 0.000000 31 H 10.279559 9.288644 6.933314 1.098502 1.759415 32 H 8.663861 7.744271 5.441855 1.089185 1.769396 33 H 10.032766 8.617823 6.253944 2.179017 2.569756 34 H 8.373539 6.958094 4.836069 3.498025 4.111444 31 32 33 34 31 H 0.000000 32 H 1.765190 0.000000 33 H 2.485496 3.098504 0.000000 34 H 4.095455 3.873013 2.259176 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1798417 0.3342561 0.3246728 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7380860064 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000765 0.000715 -0.000834 Rot= 1.000000 -0.000074 0.000067 -0.000010 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) = -796.929277317 A.U. after 9 cycles NFock= 9 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 -0.000468412 -0.002221507 0.000337773 2 6 0.000912158 0.003277890 -0.000563972 3 6 -0.001575421 0.000512128 0.000503252 4 1 0.001137540 -0.001590396 -0.000297171 5 6 -0.000049615 0.000006381 0.000020881 6 1 -0.000004660 0.000000770 -0.000008891 7 1 0.000001043 -0.000009817 0.000005088 8 1 0.000008971 -0.000015666 0.000009577 9 14 0.000026745 -0.000012401 0.000015870 10 6 0.000017795 0.000013645 -0.000019557 11 1 0.000005204 -0.000004942 0.000011210 12 1 -0.000010094 0.000003273 -0.000032251 13 1 -0.000015497 -0.000005366 0.000013683 14 6 -0.000015825 0.000029797 -0.000001442 15 1 0.000006361 -0.000010123 0.000004352 16 1 0.000006791 -0.000006740 -0.000004523 17 1 -0.000002142 0.000004056 0.000004192 18 6 -0.000020585 0.000004214 0.000000461 19 6 0.000020706 -0.000000957 -0.000006422 20 6 0.000007538 0.000007695 -0.000002821 21 6 0.000002522 -0.000012022 -0.000006264 22 6 0.000012564 0.000000406 -0.000009138 23 6 0.000004294 -0.000010970 -0.000001245 24 1 0.000002359 0.000001762 0.000002581 25 1 0.000002891 -0.000000616 -0.000001511 26 1 0.000008361 -0.000005899 -0.000007965 27 1 0.000005771 -0.000005627 -0.000010328 28 1 -0.000001034 0.000003806 -0.000005764 29 6 0.000003860 0.000010483 0.000001916 30 1 -0.000000180 0.000003659 0.000008172 31 1 -0.000008848 0.000004892 0.000002035 32 1 -0.000007519 0.000010813 0.000036011 33 1 -0.000004290 -0.000004812 0.000002974 34 1 -0.000009352 0.000022196 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277890 RMS 0.000485936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556436 RMS 0.000189644 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= -6.11D-06 DEPred=-5.72D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 1.2561D+00 1.1646D-01 Trust test= 1.07D+00 RLast= 3.88D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00065 0.00173 0.00212 0.00285 Eigenvalues --- 0.00537 0.01280 0.01467 0.02007 0.02044 Eigenvalues --- 0.02075 0.02138 0.02165 0.02271 0.02320 Eigenvalues --- 0.02386 0.02405 0.02513 0.02786 0.02951 Eigenvalues --- 0.03302 0.03525 0.03758 0.04371 0.04747 Eigenvalues --- 0.04880 0.05161 0.05393 0.05414 0.05746 Eigenvalues --- 0.06787 0.07015 0.08019 0.10100 0.11458 Eigenvalues --- 0.12550 0.12741 0.12909 0.13593 0.13631 Eigenvalues --- 0.13842 0.14196 0.14740 0.14926 0.15259 Eigenvalues --- 0.15570 0.15662 0.15920 0.15993 0.16074 Eigenvalues --- 0.16171 0.16357 0.16473 0.16554 0.16886 Eigenvalues --- 0.17403 0.18644 0.18969 0.19784 0.20043 Eigenvalues --- 0.20258 0.21912 0.21992 0.23174 0.27578 Eigenvalues --- 0.29668 0.32617 0.33617 0.33669 0.33830 Eigenvalues --- 0.33893 0.33969 0.34042 0.34073 0.34139 Eigenvalues --- 0.34342 0.34417 0.34505 0.34573 0.34641 Eigenvalues --- 0.34800 0.34914 0.35092 0.35128 0.35134 Eigenvalues --- 0.35159 0.35214 0.36295 0.41476 0.41628 Eigenvalues --- 0.45268 0.45516 0.45721 0.46621 0.60572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.27297891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07581 -0.07581 Iteration 1 RMS(Cart)= 0.00156973 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 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 2.53135 -0.00002 0.00000 -0.00002 -0.00002 2.53134 R2 2.83733 0.00001 0.00001 -0.00003 -0.00002 2.83731 R3 2.06245 0.00000 0.00000 0.00000 0.00000 2.06246 R4 2.86939 -0.00004 0.00004 -0.00010 -0.00006 2.86933 R5 2.06784 -0.00001 0.00000 -0.00002 -0.00002 2.06782 R6 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 R7 2.93046 0.00001 0.00001 0.00000 0.00001 2.93047 R8 3.63413 -0.00003 0.00001 0.00002 0.00003 3.63416 R9 2.07473 0.00000 0.00000 0.00002 0.00001 2.07474 R10 2.07074 0.00001 -0.00001 0.00002 0.00001 2.07075 R11 2.07101 0.00000 0.00002 -0.00002 0.00000 2.07101 R12 3.58643 -0.00001 -0.00001 0.00003 0.00002 3.58646 R13 3.58346 0.00002 0.00001 0.00008 0.00009 3.58355 R14 3.59739 -0.00001 -0.00001 -0.00013 -0.00013 3.59726 R15 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 R16 2.06819 0.00003 0.00000 0.00005 0.00005 2.06823 R17 2.07180 0.00000 0.00001 0.00000 0.00001 2.07181 R18 2.07245 -0.00001 -0.00001 -0.00001 -0.00002 2.07243 R19 2.07233 0.00000 0.00000 0.00001 0.00000 2.07233 R20 2.06696 0.00000 0.00000 0.00002 0.00002 2.06698 R21 2.66190 0.00002 0.00000 0.00002 0.00002 2.66192 R22 2.65802 0.00000 0.00000 0.00001 0.00001 2.65803 R23 2.63648 0.00000 0.00000 0.00001 0.00001 2.63649 R24 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R25 2.63886 0.00000 0.00000 0.00000 0.00000 2.63885 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63605 0.00000 0.00000 0.00001 0.00001 2.63606 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64006 0.00000 0.00000 -0.00002 -0.00002 2.64004 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05469 0.00000 0.00000 0.00002 0.00001 2.05470 R32 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R33 2.07587 0.00000 0.00000 0.00001 0.00000 2.07587 R34 2.05826 0.00003 -0.00001 0.00002 0.00001 2.05827 A1 2.28726 -0.00004 -0.00001 0.00012 0.00012 2.28738 A2 2.01590 0.00002 0.00001 -0.00007 -0.00006 2.01585 A3 1.97954 0.00003 0.00000 -0.00004 -0.00004 1.97950 A4 2.35514 -0.00010 -0.00007 0.00005 -0.00002 2.35512 A5 1.99429 0.00005 0.00002 -0.00005 -0.00003 1.99426 A6 1.93375 0.00005 0.00005 0.00000 0.00005 1.93380 A7 1.81917 0.00003 0.00001 0.00033 0.00034 1.81950 A8 1.90153 -0.00013 -0.00003 0.00016 0.00013 1.90166 A9 2.18435 0.00008 -0.00009 -0.00029 -0.00038 2.18398 A10 1.85511 -0.00057 -0.00013 0.00029 0.00016 1.85527 A11 1.73880 0.00050 0.00027 -0.00013 0.00014 1.73894 A12 1.92783 0.00002 -0.00001 -0.00022 -0.00024 1.92759 A13 1.93774 -0.00002 -0.00002 -0.00009 -0.00010 1.93763 A14 1.94953 0.00001 -0.00003 0.00007 0.00004 1.94957 A15 1.93561 0.00003 0.00008 0.00013 0.00021 1.93583 A16 1.87803 0.00000 0.00000 -0.00002 -0.00002 1.87801 A17 1.87157 -0.00001 0.00001 -0.00007 -0.00006 1.87151 A18 1.88834 -0.00002 -0.00005 -0.00003 -0.00008 1.88826 A19 1.99209 -0.00003 -0.00009 -0.00013 -0.00023 1.99187 A20 1.95715 0.00002 -0.00001 0.00010 0.00010 1.95725 A21 1.82355 0.00000 0.00010 -0.00002 0.00007 1.82363 A22 1.94602 -0.00001 -0.00001 -0.00016 -0.00016 1.94586 A23 1.87398 0.00003 0.00000 0.00025 0.00026 1.87423 A24 1.85971 -0.00001 0.00002 -0.00002 0.00001 1.85972 A25 1.92532 0.00001 0.00003 0.00005 0.00008 1.92541 A26 1.97405 -0.00004 0.00006 -0.00038 -0.00032 1.97373 A27 1.94045 0.00003 -0.00003 0.00036 0.00033 1.94079 A28 1.87327 0.00001 0.00001 0.00004 0.00005 1.87332 A29 1.87681 -0.00002 -0.00003 -0.00009 -0.00012 1.87669 A30 1.86977 0.00000 -0.00004 0.00001 -0.00003 1.86974 A31 1.91965 -0.00001 0.00001 -0.00016 -0.00014 1.91951 A32 1.93394 -0.00001 -0.00002 0.00006 0.00004 1.93398 A33 1.97592 0.00001 -0.00006 0.00010 0.00004 1.97596 A34 1.87140 0.00001 0.00002 0.00008 0.00011 1.87150 A35 1.88367 0.00000 0.00004 -0.00005 -0.00001 1.88366 A36 1.87542 0.00000 0.00000 -0.00003 -0.00003 1.87539 A37 2.10087 -0.00001 -0.00006 0.00009 0.00003 2.10090 A38 2.13890 0.00000 0.00006 -0.00013 -0.00007 2.13883 A39 2.04340 0.00000 0.00000 0.00004 0.00004 2.04343 A40 2.12452 0.00000 0.00001 -0.00003 -0.00002 2.12450 A41 2.09164 0.00000 -0.00001 0.00002 0.00001 2.09165 A42 2.06702 0.00000 0.00001 0.00001 0.00001 2.06704 A43 2.09376 -0.00001 0.00000 -0.00002 -0.00002 2.09374 A44 2.09373 0.00000 0.00000 -0.00002 -0.00002 2.09371 A45 2.09569 0.00001 0.00000 0.00004 0.00004 2.09573 A46 2.08650 0.00001 0.00000 0.00003 0.00003 2.08652 A47 2.09798 0.00000 0.00000 -0.00001 -0.00001 2.09797 A48 2.09871 0.00000 0.00001 -0.00002 -0.00002 2.09869 A49 2.09539 0.00000 0.00000 0.00000 0.00001 2.09540 A50 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A51 2.09215 0.00000 0.00000 -0.00001 -0.00001 2.09214 A52 2.12281 -0.00001 0.00000 -0.00003 -0.00003 2.12278 A53 2.09139 0.00000 0.00001 -0.00001 0.00000 2.09139 A54 2.06898 0.00000 -0.00001 0.00004 0.00003 2.06901 A55 1.93982 -0.00001 -0.00003 -0.00017 -0.00021 1.93962 A56 1.92151 0.00000 0.00004 0.00007 0.00011 1.92162 A57 1.97972 0.00001 -0.00001 0.00013 0.00012 1.97984 A58 1.85653 0.00000 0.00000 0.00000 0.00000 1.85653 A59 1.88335 -0.00001 -0.00002 -0.00008 -0.00009 1.88326 A60 1.87767 0.00000 0.00003 0.00004 0.00007 1.87774 D1 -0.05019 0.00042 0.00030 0.00090 0.00119 -0.04899 D2 3.09715 -0.00039 0.00003 0.00087 0.00091 3.09806 D3 3.12756 0.00042 0.00017 0.00032 0.00049 3.12805 D4 -0.00829 -0.00040 -0.00009 0.00029 0.00020 -0.00809 D5 2.05314 0.00000 0.00047 -0.00085 -0.00038 2.05276 D6 -2.17756 -0.00001 0.00047 -0.00091 -0.00043 -2.17800 D7 -0.07262 0.00000 0.00053 -0.00071 -0.00019 -0.07281 D8 -1.12402 0.00000 0.00059 -0.00028 0.00031 -1.12370 D9 0.92847 0.00000 0.00060 -0.00034 0.00026 0.92873 D10 3.03341 0.00001 0.00065 -0.00014 0.00051 3.03392 D11 -2.26893 -0.00156 0.00000 0.00000 0.00000 -2.26893 D12 2.03954 -0.00086 0.00015 -0.00056 -0.00040 2.03913 D13 -0.29794 -0.00082 0.00032 -0.00006 0.00026 -0.29768 D14 0.86706 -0.00076 0.00025 0.00002 0.00028 0.86734 D15 -1.10766 -0.00007 0.00041 -0.00053 -0.00013 -1.10778 D16 2.83805 -0.00002 0.00057 -0.00003 0.00054 2.83859 D17 0.87741 -0.00010 -0.00037 0.00059 0.00022 0.87763 D18 2.97371 -0.00011 -0.00040 0.00055 0.00015 2.97386 D19 -1.20151 -0.00010 -0.00043 0.00065 0.00022 -1.20128 D20 -1.07359 0.00021 -0.00031 0.00000 -0.00031 -1.07390 D21 1.02271 0.00020 -0.00034 -0.00004 -0.00038 1.02233 D22 3.13067 0.00021 -0.00036 0.00006 -0.00030 3.13037 D23 -2.94379 -0.00010 -0.00055 0.00010 -0.00044 -2.94423 D24 -0.84748 -0.00011 -0.00058 0.00006 -0.00051 -0.84800 D25 1.26048 -0.00010 -0.00060 0.00016 -0.00044 1.26004 D26 1.42022 -0.00023 -0.00037 -0.00111 -0.00148 1.41874 D27 -0.81405 -0.00021 -0.00027 -0.00087 -0.00114 -0.81519 D28 -2.82132 -0.00020 -0.00035 -0.00088 -0.00124 -2.82256 D29 -2.85388 0.00027 -0.00018 -0.00093 -0.00111 -2.85498 D30 1.19504 0.00029 -0.00008 -0.00069 -0.00077 1.19427 D31 -0.81223 0.00030 -0.00016 -0.00071 -0.00087 -0.81310 D32 -0.90739 -0.00013 -0.00020 -0.00074 -0.00094 -0.90832 D33 3.14153 -0.00011 -0.00010 -0.00050 -0.00060 3.14093 D34 1.13426 -0.00010 -0.00018 -0.00052 -0.00070 1.13356 D35 3.01828 0.00001 0.00058 -0.00097 -0.00039 3.01789 D36 -1.16674 0.00001 0.00065 -0.00113 -0.00049 -1.16723 D37 0.93777 0.00000 0.00061 -0.00112 -0.00051 0.93726 D38 -1.02496 0.00000 0.00048 -0.00108 -0.00060 -1.02556 D39 1.07319 0.00000 0.00055 -0.00124 -0.00069 1.07250 D40 -3.10548 0.00000 0.00051 -0.00123 -0.00071 -3.10620 D41 1.00597 0.00000 0.00050 -0.00103 -0.00052 1.00544 D42 3.10412 0.00000 0.00058 -0.00119 -0.00062 3.10351 D43 -1.07455 -0.00001 0.00054 -0.00118 -0.00064 -1.07519 D44 -2.99435 -0.00001 -0.00021 0.00258 0.00237 -2.99198 D45 -0.92828 -0.00001 -0.00019 0.00262 0.00243 -0.92585 D46 1.18012 -0.00001 -0.00024 0.00269 0.00245 1.18257 D47 1.03037 0.00002 -0.00007 0.00281 0.00274 1.03311 D48 3.09644 0.00002 -0.00005 0.00285 0.00280 3.09924 D49 -1.07834 0.00002 -0.00010 0.00292 0.00282 -1.07552 D50 -1.00924 -0.00001 -0.00009 0.00260 0.00251 -1.00673 D51 1.05682 0.00000 -0.00006 0.00264 0.00257 1.05940 D52 -3.11796 0.00000 -0.00012 0.00271 0.00259 -3.11537 D53 1.14245 0.00001 -0.00026 0.00158 0.00132 1.14378 D54 -2.00669 0.00002 -0.00027 0.00196 0.00169 -2.00500 D55 -3.01916 -0.00001 -0.00032 0.00154 0.00123 -3.01793 D56 0.11488 0.00000 -0.00032 0.00192 0.00160 0.11647 D57 -0.93216 -0.00001 -0.00031 0.00149 0.00118 -0.93099 D58 2.20187 0.00000 -0.00032 0.00186 0.00154 2.20342 D59 3.13634 0.00000 0.00002 0.00037 0.00039 3.13672 D60 -0.00150 0.00001 0.00007 0.00039 0.00045 -0.00105 D61 0.00190 0.00000 0.00003 0.00001 0.00004 0.00194 D62 -3.13594 0.00000 0.00007 0.00003 0.00011 -3.13584 D63 -3.13560 -0.00001 0.00000 -0.00040 -0.00040 -3.13600 D64 0.00423 -0.00001 0.00000 -0.00047 -0.00047 0.00376 D65 -0.00132 0.00000 -0.00001 -0.00003 -0.00004 -0.00137 D66 3.13850 0.00000 -0.00001 -0.00011 -0.00012 3.13838 D67 -0.00139 0.00000 -0.00004 0.00008 0.00005 -0.00135 D68 -3.14050 0.00000 0.00000 -0.00005 -0.00005 -3.14055 D69 3.13650 0.00000 -0.00008 0.00006 -0.00002 3.13648 D70 -0.00261 0.00000 -0.00004 -0.00007 -0.00011 -0.00272 D71 0.00024 0.00000 0.00002 -0.00015 -0.00013 0.00011 D72 -3.13994 0.00000 0.00001 -0.00006 -0.00004 -3.13999 D73 3.13935 0.00000 -0.00002 -0.00002 -0.00004 3.13931 D74 -0.00083 0.00000 -0.00002 0.00008 0.00005 -0.00078 D75 0.00032 0.00000 0.00000 0.00013 0.00013 0.00044 D76 -3.14057 0.00000 -0.00001 0.00019 0.00018 -3.14039 D77 3.14050 0.00000 0.00000 0.00004 0.00004 3.14054 D78 -0.00039 0.00000 0.00000 0.00010 0.00009 -0.00030 D79 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D80 -3.13960 0.00000 0.00000 0.00004 0.00003 -3.13956 D81 3.14114 0.00000 0.00001 -0.00010 -0.00009 3.14105 D82 0.00129 0.00000 0.00001 -0.00003 -0.00002 0.00127 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy=-2.264415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410696 0.398618 -0.240821 2 6 0 1.608106 0.237559 0.337626 3 6 0 2.135134 0.337470 1.758102 4 1 0 3.023685 0.988701 1.673342 5 6 0 2.656236 -1.054273 2.201143 6 1 0 3.339338 -1.475731 1.452050 7 1 0 3.199213 -0.999963 3.151401 8 1 0 1.828239 -1.762304 2.320223 9 14 0 1.233093 1.211704 3.214265 10 6 0 -0.114727 0.158314 4.036252 11 1 0 -0.499290 0.662524 4.931099 12 1 0 -0.968191 -0.035652 3.379120 13 1 0 0.279336 -0.815578 4.349698 14 6 0 0.576043 2.921815 2.724479 15 1 0 0.206521 3.449555 3.611980 16 1 0 1.373988 3.535997 2.290122 17 1 0 -0.238148 2.878263 1.995377 18 6 0 2.595507 1.505110 4.510947 19 6 0 3.662612 2.382794 4.236743 20 6 0 4.672918 2.622964 5.168464 21 6 0 4.641209 1.986799 6.411155 22 6 0 3.595456 1.113471 6.710435 23 6 0 2.588838 0.879044 5.770485 24 1 0 1.784415 0.195205 6.030266 25 1 0 3.561746 0.614407 7.675911 26 1 0 5.425569 2.172207 7.140642 27 1 0 5.482892 3.306994 4.926974 28 1 0 3.709423 2.895829 3.277384 29 6 0 -0.936053 0.704214 0.348415 30 1 0 -1.320824 1.665693 -0.019933 31 1 0 -1.664334 -0.058769 0.041537 32 1 0 -0.934820 0.738999 1.437050 33 1 0 0.388964 0.258310 -1.322952 34 1 0 2.411796 -0.023643 -0.357519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339526 0.000000 3 C 2.640667 1.518386 0.000000 4 H 3.292405 2.086197 1.104903 0.000000 5 C 3.621675 2.498019 1.550735 2.141807 0.000000 6 H 3.867291 2.678519 2.198061 2.494400 1.097905 7 H 4.608581 3.461273 2.205056 2.483999 1.095793 8 H 3.638400 2.824642 2.195271 3.068482 1.095932 9 Si 3.643497 3.060171 1.923115 2.372846 2.861189 10 C 4.315921 4.080964 3.206858 4.015286 3.537827 11 H 5.257992 5.071657 4.136877 4.809442 4.511917 12 H 3.897935 3.995327 3.521015 4.460276 3.944831 13 H 4.750199 4.355622 3.389671 4.236715 3.212929 14 C 3.897033 3.737306 3.169147 3.291318 4.517783 15 H 4.918738 4.796119 4.103838 4.213139 5.317521 16 H 4.144485 3.840150 3.330610 3.096875 4.766829 17 H 3.401502 3.623549 3.484881 3.783346 4.887191 18 C 5.345748 4.471941 3.025471 2.915822 3.448090 19 C 5.878817 4.901647 3.558117 2.987097 4.119452 20 C 7.237030 6.198405 4.826427 4.196029 5.137516 21 C 8.041663 7.010514 5.536388 5.104846 5.559895 22 C 7.679432 6.732717 5.221141 5.070976 5.090674 23 C 6.411779 5.557814 4.074109 4.121614 4.059859 24 H 6.423006 5.695527 4.288895 4.598719 4.121098 25 H 8.523516 7.603233 6.093634 6.038249 5.794612 26 H 9.098383 8.037221 6.570004 6.087783 6.517517 27 H 7.803328 6.745185 5.483366 4.691301 5.868628 28 H 5.430969 4.485990 3.366274 2.584632 4.227387 29 C 1.501439 2.586625 3.399104 4.185199 4.407881 30 H 2.156950 3.278116 4.107217 4.711715 5.305506 31 H 2.143520 3.299142 4.188025 5.073214 4.931759 32 H 2.177505 2.815431 3.112703 3.973406 4.085994 33 H 1.091406 2.060159 3.542354 4.056230 4.391201 34 H 2.048493 1.094244 2.163977 2.350243 2.769242 6 7 8 9 10 6 H 0.000000 7 H 1.770249 0.000000 8 H 1.766146 1.775272 0.000000 9 Si 3.842392 2.959907 3.161999 0.000000 10 C 4.612891 3.620326 3.226243 1.897870 0.000000 11 H 5.604550 4.428330 4.256038 2.500053 1.096753 12 H 4.933785 4.283574 3.452913 2.535494 1.094462 13 H 4.265651 3.161581 2.722895 2.511719 1.096356 14 C 5.347269 4.737471 4.865428 1.896335 3.136057 15 H 6.224008 5.382058 5.609107 2.493994 3.333988 16 H 5.448154 4.964693 5.317824 2.505240 4.083379 17 H 5.661349 5.309658 5.090220 2.535282 3.402724 18 C 4.335383 2.913455 4.007988 1.903586 3.063423 19 C 4.769406 3.582702 4.921363 2.884350 4.388256 20 C 5.691174 4.400676 5.952752 4.200350 5.502540 21 C 6.186816 4.650387 6.221278 4.736679 5.621605 22 C 5.866871 4.158165 5.537789 4.220617 4.672155 23 C 4.975650 3.280675 4.411297 2.912553 3.291850 24 H 5.115650 3.423148 4.195019 3.044189 2.753941 25 H 6.569215 4.817553 6.110418 5.068104 5.193418 26 H 7.072474 5.561778 7.187323 5.823732 6.662423 27 H 6.288432 5.188230 6.771221 5.038294 6.483896 28 H 4.751772 3.931079 5.114021 2.995408 4.763821 29 C 4.924341 5.278387 4.196790 3.629854 3.817424 30 H 5.809681 6.131379 5.209999 4.145918 4.492160 31 H 5.388326 5.849032 4.504720 4.480557 4.290240 32 H 4.813905 4.801376 3.830275 2.842849 2.786682 33 H 4.405932 5.431444 4.407620 4.712521 5.383751 34 H 2.498686 3.726358 3.245579 3.958922 5.071651 11 12 13 14 15 11 H 0.000000 12 H 1.765207 0.000000 13 H 1.768918 1.762563 0.000000 14 C 3.336152 3.399975 4.086255 0.000000 15 H 3.163192 3.685219 4.329074 1.096683 0.000000 16 H 4.329062 4.407766 4.937238 1.096632 1.765718 17 H 3.687296 3.307357 4.410790 1.093797 1.771302 18 C 3.234849 4.044122 3.282718 3.045776 3.208778 19 C 4.556631 5.294217 4.657134 3.479137 3.670542 20 C 5.536371 6.487843 5.638928 4.779828 4.801520 21 C 5.510807 6.689463 5.579323 5.566993 5.444400 22 C 4.487353 5.765849 4.504548 5.317406 5.151950 23 C 3.207489 4.382665 3.197526 4.183588 4.116078 24 H 2.577181 3.828669 2.472094 4.452280 4.350707 25 H 4.901870 6.277366 4.887000 6.225371 5.984240 26 H 6.501168 7.739759 6.572666 6.601690 6.428183 27 H 6.540622 7.428702 6.663771 5.392265 5.439635 28 H 5.043380 5.521232 5.166226 3.181894 3.562147 29 C 4.603639 3.119873 4.449405 3.584671 4.415113 30 H 5.118005 3.817393 5.273603 3.564792 4.325013 31 H 5.077933 3.409488 4.786529 4.593620 5.343828 32 H 3.521918 2.091132 3.517726 2.950402 3.657881 33 H 6.329734 4.902833 5.774445 4.848810 5.879701 34 H 6.075749 5.038544 5.228043 4.641597 5.716928 16 17 18 19 20 16 H 0.000000 17 H 1.765920 0.000000 18 C 3.247871 4.030290 0.000000 19 C 3.218231 4.526051 1.408627 0.000000 20 C 4.472294 5.852539 2.448992 1.395171 0.000000 21 C 5.482486 6.640928 2.833322 2.417132 1.396422 22 C 5.508422 6.327936 2.447658 2.781158 2.411881 23 C 4.544027 5.122515 1.406570 2.401378 2.783357 24 H 5.031701 5.250703 2.163805 3.395570 3.870422 25 H 6.506050 7.199493 3.426948 3.868493 3.399456 26 H 6.465506 7.684397 3.920405 3.403673 2.158507 27 H 4.887588 6.442699 3.428828 2.154991 1.087324 28 H 2.615101 4.150562 2.167160 1.088929 2.139850 29 C 4.138298 2.815323 5.517247 6.251755 7.640355 30 H 4.012033 2.589206 5.991018 6.593039 7.985034 31 H 5.216309 3.804951 6.369268 7.206756 8.581248 32 H 3.725793 2.318088 4.743308 5.628208 6.994247 33 H 4.976727 4.274194 6.360638 6.792674 8.129104 34 H 4.556104 4.580325 5.106152 5.335047 6.530979 21 22 23 24 25 21 C 0.000000 22 C 1.394944 0.000000 23 C 2.418637 1.397048 0.000000 24 H 3.393546 2.141427 1.087299 0.000000 25 H 2.155993 1.087357 2.155744 2.458208 0.000000 26 H 1.087083 2.157618 3.405385 4.289462 2.487386 27 H 2.157346 3.399220 3.870659 4.957743 4.300870 28 H 3.393388 3.869836 3.396864 4.310149 4.957190 29 C 8.337127 7.821596 6.469487 6.320084 8.598283 30 H 8.775411 8.353000 7.030875 6.957711 9.174460 31 H 9.193272 8.574015 7.196513 6.915435 9.276246 32 H 7.575673 6.962199 5.586988 5.365406 7.691425 33 H 8.993646 8.691847 7.452624 7.484723 9.548450 34 H 7.404533 7.256036 6.196662 6.422250 8.140362 26 27 28 29 30 26 H 0.000000 27 H 2.488243 0.000000 28 H 4.288770 2.456705 0.000000 29 C 9.421231 8.303043 5.912907 0.000000 30 H 9.851102 8.570666 6.139130 1.099168 0.000000 31 H 10.278194 9.288632 6.933802 1.098504 1.759417 32 H 8.662540 7.743462 5.441299 1.089192 1.769339 33 H 10.033086 8.619986 6.256600 2.178983 2.569429 34 H 8.374187 6.960650 4.839387 3.498029 4.110994 31 32 33 34 31 H 0.000000 32 H 1.765242 0.000000 33 H 2.485639 3.098561 0.000000 34 H 4.095767 3.873234 2.259072 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1800040 0.3342724 0.3247213 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7690099936 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000167 -0.000046 -0.000126 Rot= 1.000000 -0.000003 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) = -796.929277551 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 -0.000463293 -0.002188473 0.000325553 2 6 0.000932714 0.003249919 -0.000562843 3 6 -0.001630569 0.000537433 0.000557399 4 1 0.001141040 -0.001602788 -0.000309028 5 6 -0.000012152 -0.000002079 -0.000006541 6 1 -0.000003511 -0.000004278 -0.000004372 7 1 -0.000001425 -0.000002728 -0.000002450 8 1 -0.000003260 -0.000000250 0.000001513 9 14 0.000011976 -0.000008426 0.000003315 10 6 0.000005435 0.000009361 0.000001216 11 1 0.000002176 0.000000968 0.000006077 12 1 -0.000001329 -0.000000863 0.000002211 13 1 -0.000003176 -0.000000019 0.000004177 14 6 -0.000006706 0.000010866 -0.000004714 15 1 0.000004325 -0.000000346 0.000003714 16 1 0.000003806 -0.000001296 0.000001262 17 1 0.000002807 0.000004160 0.000006579 18 6 -0.000006679 -0.000001171 0.000004973 19 6 0.000011906 -0.000001996 -0.000003129 20 6 0.000004604 -0.000003759 -0.000009951 21 6 0.000000578 -0.000004567 -0.000000481 22 6 0.000014972 0.000000507 -0.000001879 23 6 0.000002615 -0.000000130 -0.000006214 24 1 0.000005540 0.000001441 -0.000000394 25 1 0.000007230 -0.000002118 -0.000003260 26 1 0.000009561 -0.000005079 -0.000006642 27 1 0.000005895 -0.000004981 -0.000005986 28 1 -0.000001818 -0.000001564 -0.000003116 29 6 -0.000003961 0.000007824 0.000007164 30 1 -0.000006635 0.000004055 0.000004634 31 1 -0.000006677 0.000003735 0.000004353 32 1 -0.000005087 0.000003463 -0.000002088 33 1 -0.000006387 -0.000000088 0.000002649 34 1 -0.000004514 0.000003268 -0.000003701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249919 RMS 0.000485938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559497 RMS 0.000189164 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= -2.33D-07 DEPred=-2.26D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.60D-03 DXMaxT set to 7.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00042 0.00066 0.00171 0.00213 0.00284 Eigenvalues --- 0.00523 0.01266 0.01476 0.02007 0.02045 Eigenvalues --- 0.02075 0.02138 0.02165 0.02236 0.02285 Eigenvalues --- 0.02388 0.02393 0.02510 0.02787 0.02947 Eigenvalues --- 0.03159 0.03524 0.03776 0.04361 0.04743 Eigenvalues --- 0.04876 0.05153 0.05391 0.05412 0.05788 Eigenvalues --- 0.06790 0.07012 0.08023 0.10090 0.11379 Eigenvalues --- 0.12572 0.12741 0.12908 0.13465 0.13593 Eigenvalues --- 0.13843 0.14199 0.14739 0.14925 0.15265 Eigenvalues --- 0.15570 0.15667 0.15918 0.15993 0.16076 Eigenvalues --- 0.16171 0.16356 0.16481 0.16565 0.16869 Eigenvalues --- 0.17328 0.18639 0.18979 0.19782 0.20032 Eigenvalues --- 0.20245 0.21904 0.21993 0.23196 0.27595 Eigenvalues --- 0.30082 0.32620 0.33625 0.33707 0.33831 Eigenvalues --- 0.33886 0.33961 0.34042 0.34076 0.34144 Eigenvalues --- 0.34335 0.34382 0.34496 0.34577 0.34648 Eigenvalues --- 0.34812 0.34913 0.35091 0.35128 0.35134 Eigenvalues --- 0.35159 0.35214 0.36284 0.41476 0.41631 Eigenvalues --- 0.45503 0.45720 0.46619 0.48212 0.61569 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.03605961D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02432 -0.02002 -0.00430 Iteration 1 RMS(Cart)= 0.00033296 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 0.00001 0.00000 0.00001 0.00001 2.53135 R2 2.83731 0.00000 0.00000 0.00001 0.00001 2.83731 R3 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R4 2.86933 -0.00001 0.00000 -0.00003 -0.00003 2.86931 R5 2.06782 0.00000 0.00000 0.00001 0.00001 2.06783 R6 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 R7 2.93047 0.00000 0.00000 0.00002 0.00002 2.93049 R8 3.63416 0.00000 0.00000 -0.00003 -0.00003 3.63413 R9 2.07474 0.00000 0.00000 0.00001 0.00001 2.07475 R10 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R11 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R12 3.58646 0.00000 0.00000 -0.00002 -0.00002 3.58643 R13 3.58355 0.00001 0.00000 0.00005 0.00005 3.58361 R14 3.59726 0.00000 0.00000 -0.00001 -0.00001 3.59724 R15 2.07256 0.00000 0.00000 0.00000 0.00000 2.07257 R16 2.06823 0.00000 0.00000 0.00001 0.00001 2.06824 R17 2.07181 0.00000 0.00000 0.00000 0.00000 2.07182 R18 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R19 2.07233 0.00000 0.00000 0.00000 0.00000 2.07234 R20 2.06698 0.00000 0.00000 -0.00001 -0.00001 2.06696 R21 2.66192 0.00000 0.00000 0.00001 0.00001 2.66193 R22 2.65803 0.00000 0.00000 -0.00001 -0.00001 2.65802 R23 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.63885 0.00000 0.00000 0.00001 0.00001 2.63886 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63606 0.00000 0.00000 -0.00001 -0.00001 2.63605 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64004 0.00000 0.00000 0.00001 0.00001 2.64005 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R32 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R33 2.07587 0.00000 0.00000 0.00001 0.00001 2.07588 R34 2.05827 -0.00001 0.00000 -0.00001 -0.00001 2.05826 A1 2.28738 0.00002 0.00000 0.00011 0.00011 2.28749 A2 2.01585 -0.00001 0.00000 -0.00006 -0.00006 2.01578 A3 1.97950 -0.00001 0.00000 -0.00005 -0.00005 1.97945 A4 2.35512 0.00002 0.00000 0.00008 0.00008 2.35520 A5 1.99426 -0.00001 0.00000 -0.00004 -0.00004 1.99422 A6 1.93380 -0.00001 0.00000 -0.00004 -0.00004 1.93376 A7 1.81950 0.00000 0.00001 0.00008 0.00009 1.81959 A8 1.90166 -0.00019 0.00000 -0.00011 -0.00011 1.90154 A9 2.18398 0.00018 -0.00001 0.00004 0.00003 2.18400 A10 1.85527 -0.00056 0.00000 0.00002 0.00002 1.85529 A11 1.73894 0.00048 0.00002 0.00005 0.00007 1.73901 A12 1.92759 0.00001 -0.00001 -0.00004 -0.00005 1.92754 A13 1.93763 0.00000 0.00000 0.00000 0.00000 1.93763 A14 1.94957 0.00000 0.00000 0.00002 0.00002 1.94959 A15 1.93583 0.00000 0.00001 0.00000 0.00001 1.93583 A16 1.87801 0.00000 0.00000 -0.00001 -0.00001 1.87800 A17 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A18 1.88826 0.00000 0.00000 -0.00001 -0.00001 1.88825 A19 1.99187 0.00000 -0.00001 -0.00010 -0.00011 1.99176 A20 1.95725 0.00000 0.00000 0.00004 0.00004 1.95728 A21 1.82363 0.00000 0.00001 0.00005 0.00006 1.82368 A22 1.94586 0.00000 0.00000 0.00003 0.00003 1.94589 A23 1.87423 0.00000 0.00001 0.00007 0.00007 1.87431 A24 1.85972 0.00000 0.00000 -0.00008 -0.00008 1.85964 A25 1.92541 0.00000 0.00000 0.00007 0.00007 1.92548 A26 1.97373 0.00000 0.00000 -0.00002 -0.00002 1.97371 A27 1.94079 0.00000 0.00001 -0.00001 -0.00001 1.94078 A28 1.87332 0.00000 0.00000 0.00003 0.00003 1.87335 A29 1.87669 0.00000 0.00000 -0.00002 -0.00002 1.87666 A30 1.86974 0.00000 0.00000 -0.00005 -0.00006 1.86969 A31 1.91951 0.00000 0.00000 -0.00005 -0.00006 1.91945 A32 1.93398 0.00000 0.00000 -0.00005 -0.00005 1.93392 A33 1.97596 0.00000 0.00000 0.00008 0.00008 1.97604 A34 1.87150 0.00000 0.00000 0.00000 0.00000 1.87150 A35 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A36 1.87539 0.00000 0.00000 0.00002 0.00002 1.87541 A37 2.10090 -0.00001 0.00000 -0.00006 -0.00006 2.10084 A38 2.13883 0.00001 0.00000 0.00006 0.00006 2.13889 A39 2.04343 0.00000 0.00000 0.00000 0.00000 2.04343 A40 2.12450 0.00000 0.00000 0.00000 0.00000 2.12450 A41 2.09165 0.00000 0.00000 -0.00002 -0.00002 2.09162 A42 2.06704 0.00000 0.00000 0.00002 0.00002 2.06705 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09371 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A46 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A47 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A48 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A49 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09214 0.00000 0.00000 -0.00001 -0.00001 2.09213 A52 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A53 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A54 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A55 1.93962 0.00000 -0.00001 -0.00004 -0.00004 1.93957 A56 1.92162 0.00000 0.00000 0.00000 0.00001 1.92162 A57 1.97984 0.00000 0.00000 0.00006 0.00006 1.97990 A58 1.85653 0.00000 0.00000 -0.00002 -0.00002 1.85652 A59 1.88326 0.00000 0.00000 -0.00002 -0.00002 1.88324 A60 1.87774 0.00000 0.00000 0.00001 0.00001 1.87776 D1 -0.04899 0.00041 0.00005 0.00027 0.00032 -0.04868 D2 3.09806 -0.00040 0.00002 0.00022 0.00024 3.09830 D3 3.12805 0.00041 0.00002 0.00012 0.00014 3.12819 D4 -0.00809 -0.00040 0.00000 0.00007 0.00007 -0.00802 D5 2.05276 0.00000 0.00002 0.00008 0.00010 2.05286 D6 -2.17800 0.00000 0.00002 0.00004 0.00005 -2.17794 D7 -0.07281 0.00000 0.00003 0.00009 0.00011 -0.07270 D8 -1.12370 0.00000 0.00004 0.00023 0.00027 -1.12344 D9 0.92873 0.00000 0.00004 0.00018 0.00022 0.92895 D10 3.03392 0.00000 0.00005 0.00023 0.00028 3.03420 D11 -2.26893 -0.00156 0.00000 0.00000 0.00000 -2.26893 D12 2.03913 -0.00084 0.00000 -0.00002 -0.00002 2.03912 D13 -0.29768 -0.00081 0.00002 0.00016 0.00018 -0.29750 D14 0.86734 -0.00077 0.00002 0.00005 0.00007 0.86741 D15 -1.10778 -0.00005 0.00002 0.00003 0.00005 -1.10773 D16 2.83859 -0.00002 0.00005 0.00021 0.00025 2.83884 D17 0.87763 -0.00015 -0.00002 -0.00005 -0.00007 0.87756 D18 2.97386 -0.00015 -0.00002 -0.00005 -0.00007 2.97379 D19 -1.20128 -0.00015 -0.00002 -0.00005 -0.00007 -1.20135 D20 -1.07390 0.00022 -0.00002 -0.00010 -0.00013 -1.07402 D21 1.02233 0.00022 -0.00003 -0.00010 -0.00013 1.02221 D22 3.13037 0.00022 -0.00003 -0.00010 -0.00013 3.13025 D23 -2.94423 -0.00007 -0.00004 -0.00015 -0.00020 -2.94443 D24 -0.84800 -0.00007 -0.00005 -0.00015 -0.00020 -0.84820 D25 1.26004 -0.00007 -0.00004 -0.00015 -0.00020 1.25984 D26 1.41874 -0.00020 -0.00006 -0.00018 -0.00024 1.41850 D27 -0.81519 -0.00020 -0.00004 -0.00017 -0.00022 -0.81541 D28 -2.82256 -0.00020 -0.00005 -0.00012 -0.00017 -2.82273 D29 -2.85498 0.00030 -0.00004 -0.00002 -0.00005 -2.85504 D30 1.19427 0.00030 -0.00002 -0.00001 -0.00003 1.19424 D31 -0.81310 0.00030 -0.00003 0.00005 0.00002 -0.81308 D32 -0.90832 -0.00010 -0.00003 0.00002 -0.00001 -0.90834 D33 3.14093 -0.00010 -0.00002 0.00003 0.00001 3.14094 D34 1.13356 -0.00010 -0.00003 0.00009 0.00006 1.13362 D35 3.01789 0.00000 0.00002 0.00070 0.00072 3.01861 D36 -1.16723 0.00000 0.00002 0.00077 0.00079 -1.16643 D37 0.93726 0.00000 0.00002 0.00068 0.00070 0.93796 D38 -1.02556 0.00000 0.00001 0.00069 0.00070 -1.02486 D39 1.07250 0.00000 0.00001 0.00076 0.00078 1.07328 D40 -3.10620 0.00000 0.00001 0.00067 0.00069 -3.10551 D41 1.00544 0.00000 0.00002 0.00065 0.00066 1.00610 D42 3.10351 0.00000 0.00002 0.00072 0.00074 3.10424 D43 -1.07519 0.00000 0.00001 0.00063 0.00065 -1.07455 D44 -2.99198 0.00000 0.00005 -0.00025 -0.00020 -2.99219 D45 -0.92585 0.00000 0.00005 -0.00032 -0.00027 -0.92612 D46 1.18257 0.00000 0.00005 -0.00028 -0.00023 1.18234 D47 1.03311 0.00000 0.00006 -0.00017 -0.00011 1.03300 D48 3.09924 0.00000 0.00007 -0.00024 -0.00018 3.09906 D49 -1.07552 0.00000 0.00006 -0.00020 -0.00014 -1.07566 D50 -1.00673 0.00000 0.00006 -0.00022 -0.00016 -1.00690 D51 1.05940 0.00000 0.00006 -0.00029 -0.00023 1.05917 D52 -3.11537 0.00000 0.00006 -0.00025 -0.00019 -3.11556 D53 1.14378 0.00000 0.00002 -0.00029 -0.00028 1.14350 D54 -2.00500 0.00000 0.00003 -0.00023 -0.00020 -2.00521 D55 -3.01793 0.00000 0.00001 -0.00035 -0.00033 -3.01827 D56 0.11647 0.00000 0.00002 -0.00028 -0.00026 0.11621 D57 -0.93099 0.00000 0.00001 -0.00032 -0.00031 -0.93130 D58 2.20342 0.00000 0.00002 -0.00026 -0.00024 2.20318 D59 3.13672 0.00000 0.00001 0.00006 0.00007 3.13680 D60 -0.00105 0.00000 0.00001 0.00009 0.00011 -0.00094 D61 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D62 -3.13584 0.00000 0.00001 0.00003 0.00004 -3.13580 D63 -3.13600 0.00000 -0.00001 -0.00006 -0.00007 -3.13607 D64 0.00376 0.00000 -0.00001 -0.00005 -0.00006 0.00369 D65 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D66 3.13838 0.00000 0.00000 0.00001 0.00001 3.13839 D67 -0.00135 0.00000 0.00000 -0.00001 -0.00001 -0.00136 D68 -3.14055 0.00000 0.00000 -0.00001 -0.00001 -3.14056 D69 3.13648 0.00000 0.00000 -0.00004 -0.00004 3.13644 D70 -0.00272 0.00000 -0.00001 -0.00004 -0.00005 -0.00277 D71 0.00011 0.00000 0.00000 0.00002 0.00001 0.00012 D72 -3.13999 0.00000 0.00000 -0.00003 -0.00003 -3.14002 D73 3.13931 0.00000 0.00000 0.00002 0.00001 3.13933 D74 -0.00078 0.00000 0.00000 -0.00003 -0.00003 -0.00081 D75 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00044 D76 -3.14039 0.00000 0.00000 -0.00002 -0.00001 -3.14040 D77 3.14054 0.00000 0.00000 0.00004 0.00004 3.14058 D78 -0.00030 0.00000 0.00000 0.00003 0.00003 -0.00026 D79 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D80 -3.13956 0.00000 0.00000 -0.00001 0.00000 -3.13957 D81 3.14105 0.00000 0.00000 0.00001 0.00000 3.14105 D82 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.314282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5014 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5184 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1049 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9231 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0979 -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) 1.8979 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8963 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9036 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0964 -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) 1.0938 -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) 1.3952 -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) 1.3949 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0992 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0985 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.057 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.4994 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.4169 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.9383 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.2625 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.7986 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.2497 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.9569 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 125.1326 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.2991 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 99.6341 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 110.443 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0182 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7021 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9147 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6019 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2298 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1896 -DE/DX = 0.0 ! ! A19 A(3,9,10) 114.1256 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.142 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.4861 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.4896 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.3857 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.554 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.3176 -DE/DX = 0.0 ! ! A26 A(9,10,12) 113.0863 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.1989 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3333 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5262 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1283 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.9798 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.8087 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.2142 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2293 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9257 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4521 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3728 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.5459 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0801 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7247 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8425 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4325 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9624 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9609 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0765 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5489 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2047 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2463 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0575 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0718 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8707 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6263 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8278 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5458 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.1319 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1005 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.4365 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3714 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9029 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5867 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -2.8072 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 177.5056 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 179.2239 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -0.4634 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 117.6144 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -124.79 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -4.1717 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -64.3833 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 53.2123 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 173.8306 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -130.0 -DE/DX = -0.0016 ! ! D12 D(1,2,3,5) 116.8338 -DE/DX = -0.0008 ! ! D13 D(1,2,3,9) -17.0557 -DE/DX = -0.0008 ! ! D14 D(34,2,3,4) 49.695 -DE/DX = -0.0008 ! ! D15 D(34,2,3,5) -63.4712 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 162.6392 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.2846 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 170.3897 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -68.8285 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -61.5298 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.5754 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.3571 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -168.6919 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.5868 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 72.195 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 81.2877 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -46.7071 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -161.7207 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -163.5785 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 68.4267 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -46.587 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -52.0432 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.962 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 64.9484 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 172.9124 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -66.8772 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 53.7009 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.7605 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.45 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.9719 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.6076 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.818 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.6039 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.428 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.0473 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 67.7563 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.1927 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.5734 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.623 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.6816 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.6991 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.4973 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.5336 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.8782 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.9149 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.6732 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.3417 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.2465 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.7211 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.0602 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.111 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6703 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.6794 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.2152 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0784 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8162 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0771 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9403 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7072 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.156 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0063 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9079 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8694 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0449 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0255 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9313 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9397 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.017 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0121 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8838 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9689 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01255186 RMS(Int)= 0.00515316 Iteration 2 RMS(Cart)= 0.00010632 RMS(Int)= 0.00515299 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00515299 Iteration 1 RMS(Cart)= 0.00769531 RMS(Int)= 0.00316228 Iteration 2 RMS(Cart)= 0.00472000 RMS(Int)= 0.00351718 Iteration 3 RMS(Cart)= 0.00289568 RMS(Int)= 0.00402157 Iteration 4 RMS(Cart)= 0.00177669 RMS(Int)= 0.00440348 Iteration 5 RMS(Cart)= 0.00109020 RMS(Int)= 0.00465814 Iteration 6 RMS(Cart)= 0.00066899 RMS(Int)= 0.00482076 Iteration 7 RMS(Cart)= 0.00041053 RMS(Int)= 0.00492270 Iteration 8 RMS(Cart)= 0.00025193 RMS(Int)= 0.00498601 Iteration 9 RMS(Cart)= 0.00015460 RMS(Int)= 0.00502513 Iteration 10 RMS(Cart)= 0.00009487 RMS(Int)= 0.00504924 Iteration 11 RMS(Cart)= 0.00005822 RMS(Int)= 0.00506407 Iteration 12 RMS(Cart)= 0.00003573 RMS(Int)= 0.00507319 Iteration 13 RMS(Cart)= 0.00002193 RMS(Int)= 0.00507879 Iteration 14 RMS(Cart)= 0.00001346 RMS(Int)= 0.00508222 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.00508433 Iteration 16 RMS(Cart)= 0.00000507 RMS(Int)= 0.00508563 Iteration 17 RMS(Cart)= 0.00000311 RMS(Int)= 0.00508643 Iteration 18 RMS(Cart)= 0.00000191 RMS(Int)= 0.00508691 Iteration 19 RMS(Cart)= 0.00000117 RMS(Int)= 0.00508721 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00508740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416218 0.421563 -0.235764 2 6 0 1.605943 0.213685 0.343800 3 6 0 2.138738 0.308277 1.762475 4 1 0 3.002797 0.992485 1.683595 5 6 0 2.662934 -1.080084 2.212466 6 1 0 3.351860 -1.500980 1.468394 7 1 0 3.200422 -1.020858 3.165550 8 1 0 1.837129 -1.791086 2.329038 9 14 0 1.231389 1.186023 3.213200 10 6 0 -0.108349 0.128574 4.043131 11 1 0 -0.496584 0.636336 4.934380 12 1 0 -0.960408 -0.076622 3.387569 13 1 0 0.293063 -0.840035 4.363561 14 6 0 0.561807 2.888045 2.712191 15 1 0 0.188912 3.419051 3.596329 16 1 0 1.355169 3.504989 2.273368 17 1 0 -0.252364 2.833795 1.983788 18 6 0 2.592419 1.498157 4.506959 19 6 0 3.653169 2.381350 4.225829 20 6 0 4.662362 2.635187 5.155132 21 6 0 4.635907 2.007624 6.402321 22 6 0 3.596505 1.129119 6.708479 23 6 0 2.590950 0.880987 5.770893 24 1 0 1.791518 0.193368 6.036055 25 1 0 3.566912 0.636666 7.677482 26 1 0 5.419433 2.203663 7.129931 27 1 0 5.467369 3.323150 4.908255 28 1 0 3.695728 2.887920 3.262840 29 6 0 -0.920042 0.771457 0.352874 30 1 0 -1.269244 1.748594 -0.009859 31 1 0 -1.674634 0.037127 0.039492 32 1 0 -0.919966 0.799056 1.441711 33 1 0 0.391799 0.289498 -1.318879 34 1 0 2.405726 -0.049434 -0.355126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339609 0.000000 3 C 2.640619 1.518373 0.000000 4 H 3.271128 2.086333 1.104971 0.000000 5 C 3.646437 2.506588 1.550748 2.165815 0.000000 6 H 3.901066 2.693142 2.198081 2.526959 1.097913 7 H 4.626154 3.468247 2.205083 2.507747 1.095797 8 H 3.673283 2.830852 2.195287 3.086040 1.095932 9 Si 3.625501 3.052735 1.923103 2.348410 2.861125 10 C 4.320874 4.078123 3.206725 3.999122 3.534431 11 H 5.254496 5.066821 4.136849 4.789583 4.509709 12 H 3.907919 3.991862 3.520480 4.444492 3.939088 13 H 4.770806 4.358035 3.389807 4.228831 3.209537 14 C 3.846449 3.721787 3.169207 3.257236 4.517799 15 H 4.870476 4.781348 4.103871 4.179081 5.317714 16 H 4.084714 3.823455 3.330760 3.061892 4.768318 17 H 3.345486 3.606639 3.484909 3.751881 4.885664 18 C 5.328070 4.467091 3.025531 2.897499 3.452101 19 C 5.850165 4.894902 3.557984 2.968987 4.125013 20 C 7.210522 6.193084 4.826315 4.183801 5.143952 21 C 8.024059 7.007466 5.536407 5.095481 5.566098 22 C 7.670552 6.731233 5.221286 5.061681 5.095711 23 C 6.404721 5.555976 4.074298 4.109507 4.063666 24 H 6.424892 5.695316 4.289202 4.587994 4.123213 25 H 8.520129 7.603105 6.093835 6.030879 5.799207 26 H 9.080832 8.034569 6.570010 6.080268 6.524013 27 H 7.771375 6.738965 5.483173 4.680229 5.875424 28 H 5.392433 4.476554 3.365988 2.562585 4.232613 29 C 1.501503 2.586850 3.399653 4.148293 4.441172 30 H 2.157042 3.278371 4.102441 4.657233 5.329369 31 H 2.143646 3.299387 4.193327 5.049172 4.978401 32 H 2.177570 2.815721 3.114389 3.934970 4.118544 33 H 1.091410 2.060193 3.542159 4.040589 4.416357 34 H 2.047981 1.094249 2.164134 2.366110 2.778655 6 7 8 9 10 6 H 0.000000 7 H 1.770251 0.000000 8 H 1.766148 1.775267 0.000000 9 Si 3.841969 2.957987 3.164150 0.000000 10 C 4.610614 3.610998 3.226157 1.897863 0.000000 11 H 5.602829 4.420736 4.257511 2.500102 1.096756 12 H 4.930282 4.272397 3.447620 2.535479 1.094473 13 H 4.263224 3.149709 2.725422 2.511713 1.096363 14 C 5.347426 4.737863 4.864927 1.896372 3.136110 15 H 6.224070 5.382151 5.609650 2.493984 3.333952 16 H 5.449264 4.968323 5.318251 2.505236 4.083396 17 H 5.660948 5.308167 5.086718 2.535375 3.402918 18 C 4.336410 2.917959 4.016581 1.903587 3.063502 19 C 4.771449 3.592241 4.930015 2.884310 4.388326 20 C 5.693621 4.411618 5.963275 4.200328 5.502667 21 C 6.188918 4.659292 6.233377 4.736693 5.621795 22 C 5.868199 4.163127 5.550000 4.220662 4.672378 23 C 4.976368 3.282724 4.422056 2.912601 3.292036 24 H 5.115565 3.420402 4.205010 3.044277 2.754168 25 H 6.570277 4.820708 6.123069 5.068163 5.193671 26 H 7.074760 5.571163 7.199965 5.823752 6.662635 27 H 6.291283 5.200623 6.781328 5.038259 6.484011 28 H 4.754022 3.941236 5.120496 2.995310 4.763806 29 C 4.965632 5.301109 4.251334 3.603052 3.832771 30 H 5.839483 6.142556 5.258263 4.117980 4.516510 31 H 5.447309 5.887082 4.573495 4.453914 4.300085 32 H 4.851739 4.822997 3.885583 2.813582 2.806359 33 H 4.442597 5.451193 4.441296 4.695573 5.387689 34 H 2.515429 3.737696 3.249830 3.954538 5.069213 11 12 13 14 15 11 H 0.000000 12 H 1.765238 0.000000 13 H 1.768912 1.762541 0.000000 14 C 3.335941 3.400371 4.086298 0.000000 15 H 3.162876 3.685682 4.328892 1.096685 0.000000 16 H 4.328873 4.408093 4.937227 1.096636 1.765719 17 H 3.687066 3.307938 4.411104 1.093795 1.771310 18 C 3.235330 4.044199 3.282491 3.045713 3.208726 19 C 4.557145 5.294281 4.656889 3.479132 3.670718 20 C 5.537045 6.487969 5.638664 4.779796 4.801673 21 C 5.511601 6.689660 5.579068 5.566910 5.444399 22 C 4.488167 5.766083 4.504324 5.317286 5.151791 23 C 3.208188 4.382852 3.197309 4.183463 4.115857 24 H 2.577852 3.828899 2.471948 4.452139 4.350361 25 H 4.902715 6.277640 4.886799 6.225229 5.984009 26 H 6.502017 7.739984 6.572410 6.601616 6.428208 27 H 6.541284 7.428813 6.663502 5.392268 5.439895 28 H 5.043724 5.521202 5.165982 3.181929 3.562452 29 C 4.603017 3.151228 4.489337 3.498885 4.331227 30 H 5.126365 3.869019 5.316823 3.472845 4.233348 31 H 5.070185 3.425299 4.831027 4.502524 5.249886 32 H 3.521997 2.134200 3.563042 2.858958 3.568804 33 H 6.325565 4.910515 5.794457 4.799049 5.830483 34 H 6.072278 5.033822 5.230145 4.630038 5.706018 16 17 18 19 20 16 H 0.000000 17 H 1.765934 0.000000 18 C 3.247628 4.030274 0.000000 19 C 3.217992 4.525997 1.408636 0.000000 20 C 4.471984 5.852470 2.449006 1.395173 0.000000 21 C 5.482116 6.640872 2.833336 2.417139 1.396430 22 C 5.508045 6.327908 2.447666 2.781159 2.411884 23 C 4.543701 5.122505 1.406566 2.401379 2.783367 24 H 5.031406 5.250731 2.163805 3.395575 3.870433 25 H 6.505653 7.199472 3.426954 3.868497 3.399463 26 H 6.465129 7.684344 3.920425 3.403684 2.158518 27 H 4.887319 6.442618 3.428845 2.154997 1.087326 28 H 2.614965 4.150462 2.167156 1.088932 2.139866 29 C 4.041915 2.712731 5.488342 6.205304 7.595947 30 H 3.896869 2.487234 5.947840 6.524690 7.914994 31 H 5.118200 3.691136 6.348276 7.169818 8.548521 32 H 3.631799 2.209004 4.713951 5.582879 6.951493 33 H 4.916473 4.218531 6.343814 6.764331 8.102641 34 H 4.543850 4.566067 5.105857 5.333853 6.531657 21 22 23 24 25 21 C 0.000000 22 C 1.394941 0.000000 23 C 2.418649 1.397061 0.000000 24 H 3.393556 2.141439 1.087300 0.000000 25 H 2.155994 1.087360 2.155754 2.458215 0.000000 26 H 1.087089 2.157622 3.405404 4.289478 2.487393 27 H 2.157353 3.399223 3.870671 4.957757 4.300878 28 H 3.393405 3.869840 3.396858 4.310145 4.957197 29 C 8.306171 7.805180 6.457088 6.323392 8.590739 30 H 8.720891 8.318373 7.005064 6.952702 9.149863 31 H 9.175586 8.570457 7.194182 6.928015 9.282895 32 H 7.545595 6.945955 5.574500 5.369078 7.683963 33 H 8.976711 8.684100 7.446542 7.487557 9.546538 34 H 7.407313 7.259578 6.199040 6.425216 8.145052 26 27 28 29 30 26 H 0.000000 27 H 2.488251 0.000000 28 H 4.288795 2.456732 0.000000 29 C 9.389817 8.249949 5.852576 0.000000 30 H 9.793982 8.488170 6.054714 1.099233 0.000000 31 H 10.261286 9.247216 6.881699 1.098571 1.759516 32 H 8.632308 7.693246 5.383725 1.089187 1.769371 33 H 10.016163 8.587297 6.217708 2.178984 2.569350 34 H 8.377647 6.960688 4.835477 3.497979 4.105790 31 32 33 34 31 H 0.000000 32 H 1.765298 0.000000 33 H 2.485760 3.098586 0.000000 34 H 4.100311 3.874117 2.258229 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1759984 0.3352457 0.3261232 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4588352881 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000945 -0.012732 -0.000190 Rot= 1.000000 0.000242 -0.000017 -0.000447 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) = -796.928603983 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 -0.000611454 -0.002479049 0.000447437 2 6 0.001991222 0.004825391 -0.000938070 3 6 -0.005157680 0.002398713 0.001898096 4 1 0.003411215 -0.004369898 -0.001029046 5 6 0.001377014 0.001729098 -0.001029916 6 1 0.000077922 -0.000125058 -0.000002471 7 1 0.000005322 -0.000040329 -0.000053132 8 1 -0.000160897 0.000389244 -0.000088016 9 14 -0.000755815 -0.000765533 0.000546039 10 6 -0.000069663 0.000190228 0.000143296 11 1 -0.000076939 -0.000068931 0.000040168 12 1 -0.000022372 0.000002780 -0.000231888 13 1 0.000005164 0.000026556 -0.000023124 14 6 -0.000013732 0.000381496 0.000008966 15 1 0.000113746 0.000032942 0.000065211 16 1 0.000032923 0.000096673 0.000036963 17 1 0.000505405 0.000482509 0.000596109 18 6 -0.000032859 0.000034902 -0.000062685 19 6 0.000021516 -0.000037380 0.000062938 20 6 0.000021223 0.000006777 -0.000016162 21 6 0.000010649 0.000000939 -0.000010551 22 6 -0.000005078 0.000000403 -0.000022916 23 6 0.000002348 -0.000016182 0.000003217 24 1 0.000008318 0.000004436 0.000013339 25 1 0.000007157 -0.000001535 -0.000004733 26 1 0.000004911 -0.000004151 -0.000009962 27 1 0.000004549 -0.000005979 -0.000005015 28 1 0.000042180 0.000042276 0.000002409 29 6 -0.000340831 -0.001033201 -0.000062951 30 1 0.000080445 -0.000095648 -0.000014762 31 1 -0.000033099 0.000038726 -0.000075534 32 1 -0.000298291 -0.000477067 -0.000277502 33 1 0.000010791 0.000103686 -0.000003691 34 1 -0.000155309 -0.001267835 0.000097938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157680 RMS 0.001060135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004477760 RMS 0.000754019 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 --- 0.00042 0.00066 0.00171 0.00213 0.00284 Eigenvalues --- 0.00523 0.01266 0.01477 0.02007 0.02045 Eigenvalues --- 0.02075 0.02138 0.02165 0.02235 0.02285 Eigenvalues --- 0.02389 0.02393 0.02510 0.02783 0.02947 Eigenvalues --- 0.03157 0.03522 0.03779 0.04369 0.04742 Eigenvalues --- 0.04876 0.05153 0.05392 0.05412 0.05773 Eigenvalues --- 0.06790 0.07010 0.08020 0.10104 0.11378 Eigenvalues --- 0.12576 0.12753 0.12910 0.13465 0.13593 Eigenvalues --- 0.13839 0.14194 0.14741 0.14926 0.15262 Eigenvalues --- 0.15564 0.15663 0.15917 0.15993 0.16076 Eigenvalues --- 0.16171 0.16357 0.16475 0.16562 0.16872 Eigenvalues --- 0.17331 0.18638 0.18978 0.19780 0.20036 Eigenvalues --- 0.20244 0.21904 0.21993 0.23197 0.27597 Eigenvalues --- 0.30076 0.32620 0.33625 0.33707 0.33831 Eigenvalues --- 0.33886 0.33962 0.34042 0.34077 0.34144 Eigenvalues --- 0.34336 0.34382 0.34497 0.34576 0.34648 Eigenvalues --- 0.34813 0.34912 0.35091 0.35128 0.35134 Eigenvalues --- 0.35159 0.35214 0.36284 0.41476 0.41631 Eigenvalues --- 0.45503 0.45719 0.46619 0.48231 0.61570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.48236529D-04 EMin= 4.17257906D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04737816 RMS(Int)= 0.00058347 Iteration 2 RMS(Cart)= 0.00133629 RMS(Int)= 0.00006071 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00006071 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53149 0.00042 0.00000 -0.00032 -0.00032 2.53117 R2 2.83743 -0.00004 0.00000 -0.00033 -0.00033 2.83710 R3 2.06247 -0.00001 0.00000 -0.00002 -0.00002 2.06244 R4 2.86931 0.00058 0.00000 -0.00017 -0.00017 2.86914 R5 2.06783 0.00013 0.00000 0.00049 0.00049 2.06832 R6 2.08809 0.00004 0.00000 0.00092 0.00092 2.08902 R7 2.93049 -0.00164 0.00000 0.00005 0.00005 2.93054 R8 3.63414 0.00118 0.00000 -0.00083 -0.00083 3.63331 R9 2.07476 0.00010 0.00000 0.00012 0.00012 2.07488 R10 2.07076 -0.00004 0.00000 -0.00061 -0.00061 2.07015 R11 2.07101 -0.00014 0.00000 0.00024 0.00024 2.07125 R12 3.58644 0.00000 0.00000 -0.00064 -0.00064 3.58580 R13 3.58362 0.00048 0.00000 0.00106 0.00106 3.58468 R14 3.59726 0.00002 0.00000 0.00041 0.00041 3.59767 R15 2.07257 0.00003 0.00000 -0.00008 -0.00008 2.07249 R16 2.06825 0.00016 0.00000 -0.00004 -0.00004 2.06822 R17 2.07183 -0.00003 0.00000 0.00009 0.00009 2.07191 R18 2.07243 0.00003 0.00000 0.00008 0.00008 2.07251 R19 2.07234 0.00006 0.00000 0.00013 0.00013 2.07247 R20 2.06697 -0.00080 0.00000 -0.00016 -0.00016 2.06681 R21 2.66194 0.00006 0.00000 -0.00008 -0.00008 2.66186 R22 2.65803 0.00002 0.00000 0.00006 0.00006 2.65808 R23 2.63649 0.00000 0.00000 0.00006 0.00006 2.63656 R24 2.05778 0.00002 0.00000 -0.00005 -0.00005 2.05773 R25 2.63887 -0.00002 0.00000 -0.00006 -0.00006 2.63881 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63606 -0.00001 0.00000 0.00004 0.00004 2.63610 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.64006 -0.00002 0.00000 -0.00008 -0.00008 2.63998 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05470 0.00000 0.00000 0.00004 0.00004 2.05474 R32 2.07725 -0.00011 0.00000 0.00008 0.00008 2.07733 R33 2.07600 0.00002 0.00000 -0.00036 -0.00036 2.07563 R34 2.05826 -0.00029 0.00000 -0.00031 -0.00031 2.05795 A1 2.28753 0.00156 0.00000 0.00245 0.00245 2.28999 A2 2.01578 -0.00076 0.00000 -0.00173 -0.00173 2.01405 A3 1.97941 -0.00081 0.00000 -0.00077 -0.00077 1.97864 A4 2.35491 0.00257 0.00000 0.00724 0.00715 2.36207 A5 1.99336 -0.00115 0.00000 -0.00108 -0.00117 1.99219 A6 1.93403 -0.00135 0.00000 -0.00520 -0.00529 1.92874 A7 1.81963 0.00019 0.00000 0.00019 -0.00047 1.81916 A8 1.91130 -0.00228 0.00000 -0.01393 -0.01397 1.89733 A9 2.17452 0.00258 0.00000 0.01590 0.01579 2.19031 A10 1.88678 -0.00183 0.00000 -0.02906 -0.02910 1.85769 A11 1.71144 0.00092 0.00000 0.02705 0.02692 1.73836 A12 1.92753 0.00015 0.00000 -0.00302 -0.00287 1.92466 A13 1.93764 0.00026 0.00000 -0.00059 -0.00059 1.93705 A14 1.94959 0.00014 0.00000 0.00101 0.00101 1.95060 A15 1.93583 -0.00064 0.00000 -0.00021 -0.00021 1.93562 A16 1.87800 -0.00011 0.00000 0.00029 0.00029 1.87829 A17 1.87151 0.00017 0.00000 -0.00058 -0.00058 1.87093 A18 1.88825 0.00020 0.00000 0.00004 0.00004 1.88829 A19 1.99176 -0.00036 0.00000 0.00000 0.00000 1.99175 A20 1.95728 0.00076 0.00000 0.00206 0.00205 1.95934 A21 1.82368 -0.00021 0.00000 -0.00065 -0.00064 1.82304 A22 1.94589 0.00008 0.00000 0.00172 0.00172 1.94760 A23 1.87431 0.00037 0.00000 0.00154 0.00154 1.87585 A24 1.85964 -0.00072 0.00000 -0.00533 -0.00533 1.85431 A25 1.92547 0.00022 0.00000 0.00123 0.00123 1.92670 A26 1.97371 -0.00027 0.00000 -0.00204 -0.00204 1.97167 A27 1.94078 -0.00002 0.00000 -0.00033 -0.00033 1.94045 A28 1.87335 0.00004 0.00000 0.00061 0.00061 1.87396 A29 1.87667 -0.00005 0.00000 0.00009 0.00009 1.87675 A30 1.86969 0.00008 0.00000 0.00055 0.00055 1.87023 A31 1.91945 -0.00021 0.00000 -0.00244 -0.00244 1.91701 A32 1.93392 -0.00005 0.00000 -0.00120 -0.00120 1.93272 A33 1.97604 0.00069 0.00000 0.00526 0.00526 1.98130 A34 1.87150 -0.00004 0.00000 -0.00099 -0.00099 1.87051 A35 1.88367 -0.00020 0.00000 -0.00094 -0.00094 1.88273 A36 1.87541 -0.00023 0.00000 0.00007 0.00006 1.87548 A37 2.10084 0.00016 0.00000 0.00109 0.00109 2.10193 A38 2.13889 -0.00012 0.00000 -0.00116 -0.00116 2.13773 A39 2.04343 -0.00005 0.00000 0.00005 0.00005 2.04348 A40 2.12450 0.00002 0.00000 -0.00013 -0.00013 2.12437 A41 2.09162 0.00005 0.00000 0.00022 0.00022 2.09185 A42 2.06705 -0.00007 0.00000 -0.00010 -0.00010 2.06696 A43 2.09374 0.00000 0.00000 0.00009 0.00009 2.09383 A44 2.09372 0.00000 0.00000 -0.00003 -0.00003 2.09369 A45 2.09573 0.00000 0.00000 -0.00007 -0.00007 2.09566 A46 2.08652 0.00000 0.00000 0.00001 0.00001 2.08653 A47 2.09797 0.00000 0.00000 -0.00004 -0.00004 2.09793 A48 2.09870 0.00000 0.00000 0.00002 0.00002 2.09872 A49 2.09540 0.00002 0.00000 -0.00008 -0.00008 2.09532 A50 2.09565 -0.00001 0.00000 0.00004 0.00004 2.09569 A51 2.09213 -0.00001 0.00000 0.00004 0.00004 2.09217 A52 2.12278 0.00002 0.00000 0.00005 0.00005 2.12283 A53 2.09139 0.00000 0.00000 -0.00017 -0.00017 2.09122 A54 2.06901 -0.00002 0.00000 0.00011 0.00011 2.06913 A55 1.93960 -0.00008 0.00000 0.00075 0.00075 1.94035 A56 1.92164 -0.00014 0.00000 -0.00072 -0.00072 1.92092 A57 1.97986 0.00030 0.00000 -0.00003 -0.00003 1.97983 A58 1.85652 0.00000 0.00000 0.00018 0.00018 1.85670 A59 1.88323 0.00013 0.00000 -0.00013 -0.00013 1.88311 A60 1.87775 -0.00023 0.00000 -0.00005 -0.00005 1.87770 D1 -0.07137 -0.00047 0.00000 0.00500 0.00502 -0.06635 D2 3.12098 -0.00244 0.00000 -0.02235 -0.02237 3.09862 D3 3.10550 0.00015 0.00000 0.00673 0.00675 3.11225 D4 0.01467 -0.00182 0.00000 -0.02062 -0.02064 -0.00597 D5 2.05283 0.00027 0.00000 -0.02527 -0.02527 2.02757 D6 -2.17793 0.00013 0.00000 -0.02504 -0.02504 -2.20297 D7 -0.07270 -0.00006 0.00000 -0.02564 -0.02564 -0.09834 D8 -1.12346 -0.00034 0.00000 -0.02699 -0.02699 -1.15045 D9 0.92896 -0.00048 0.00000 -0.02676 -0.02676 0.90221 D10 3.03420 -0.00067 0.00000 -0.02736 -0.02736 3.00683 D11 -2.18166 -0.00448 0.00000 0.00000 0.00001 -2.18166 D12 2.08603 -0.00144 0.00000 0.03966 0.03962 2.12565 D13 -0.25232 -0.00172 0.00000 0.04444 0.04447 -0.20785 D14 0.91040 -0.00255 0.00000 0.02676 0.02676 0.93716 D15 -1.10509 0.00049 0.00000 0.06643 0.06638 -1.03872 D16 2.83975 0.00020 0.00000 0.07120 0.07122 2.91097 D17 0.88576 -0.00124 0.00000 -0.01203 -0.01197 0.87379 D18 2.98199 -0.00111 0.00000 -0.01138 -0.01131 2.97068 D19 -1.19315 -0.00120 0.00000 -0.01079 -0.01072 -1.20387 D20 -1.08644 0.00064 0.00000 0.01000 0.00990 -1.07655 D21 1.00979 0.00078 0.00000 0.01065 0.01055 1.02034 D22 3.11783 0.00068 0.00000 0.01125 0.01114 3.12897 D23 -2.94023 0.00039 0.00000 -0.00593 -0.00589 -2.94613 D24 -0.84400 0.00052 0.00000 -0.00527 -0.00524 -0.84924 D25 1.26404 0.00043 0.00000 -0.00468 -0.00465 1.25939 D26 1.42949 -0.00145 0.00000 -0.06689 -0.06700 1.36249 D27 -0.80442 -0.00192 0.00000 -0.07112 -0.07122 -0.87564 D28 -2.81174 -0.00132 0.00000 -0.06544 -0.06554 -2.87728 D29 -2.87164 0.00073 0.00000 -0.03738 -0.03726 -2.90890 D30 1.17764 0.00026 0.00000 -0.04160 -0.04148 1.13616 D31 -0.82968 0.00086 0.00000 -0.03592 -0.03580 -0.86548 D32 -0.90271 -0.00083 0.00000 -0.05806 -0.05808 -0.96078 D33 -3.13661 -0.00131 0.00000 -0.06228 -0.06230 3.08427 D34 1.13925 -0.00070 0.00000 -0.05661 -0.05662 1.08263 D35 3.01861 -0.00032 0.00000 -0.00235 -0.00235 3.01626 D36 -1.16643 -0.00029 0.00000 -0.00208 -0.00208 -1.16851 D37 0.93796 -0.00039 0.00000 -0.00305 -0.00304 0.93492 D38 -1.02486 0.00050 0.00000 0.00203 0.00203 -1.02284 D39 1.07328 0.00053 0.00000 0.00230 0.00229 1.07557 D40 -3.10551 0.00043 0.00000 0.00133 0.00133 -3.10418 D41 1.00610 -0.00010 0.00000 -0.00255 -0.00255 1.00356 D42 3.10424 -0.00007 0.00000 -0.00228 -0.00228 3.10197 D43 -1.07454 -0.00017 0.00000 -0.00324 -0.00324 -1.07779 D44 -2.99219 0.00029 0.00000 0.01054 0.01054 -2.98164 D45 -0.92613 0.00007 0.00000 0.00704 0.00705 -0.91908 D46 1.18234 0.00023 0.00000 0.00993 0.00993 1.19227 D47 1.03300 0.00007 0.00000 0.00735 0.00734 1.04034 D48 3.09906 -0.00015 0.00000 0.00385 0.00385 3.10291 D49 -1.07566 0.00001 0.00000 0.00674 0.00673 -1.06892 D50 -1.00689 0.00000 0.00000 0.00774 0.00774 -0.99916 D51 1.05916 -0.00021 0.00000 0.00424 0.00424 1.06341 D52 -3.11556 -0.00006 0.00000 0.00713 0.00713 -3.10843 D53 1.14351 0.00025 0.00000 -0.00231 -0.00230 1.14120 D54 -2.00520 0.00026 0.00000 -0.00466 -0.00465 -2.00985 D55 -3.01827 -0.00009 0.00000 -0.00188 -0.00188 -3.02015 D56 0.11621 -0.00008 0.00000 -0.00423 -0.00423 0.11198 D57 -0.93129 -0.00018 0.00000 -0.00189 -0.00189 -0.93319 D58 2.20318 -0.00017 0.00000 -0.00424 -0.00424 2.19894 D59 3.13680 0.00001 0.00000 -0.00216 -0.00217 3.13463 D60 -0.00094 0.00001 0.00000 -0.00226 -0.00227 -0.00321 D61 0.00194 0.00000 0.00000 0.00006 0.00007 0.00201 D62 -3.13580 0.00001 0.00000 -0.00004 -0.00003 -3.13584 D63 -3.13607 -0.00001 0.00000 0.00258 0.00258 -3.13348 D64 0.00369 -0.00001 0.00000 0.00247 0.00247 0.00616 D65 -0.00137 0.00000 0.00000 0.00031 0.00031 -0.00106 D66 3.13839 0.00000 0.00000 0.00020 0.00020 3.13859 D67 -0.00136 0.00000 0.00000 -0.00032 -0.00032 -0.00168 D68 -3.14056 0.00000 0.00000 -0.00016 -0.00016 -3.14073 D69 3.13644 0.00000 0.00000 -0.00022 -0.00022 3.13621 D70 -0.00277 0.00000 0.00000 -0.00006 -0.00006 -0.00283 D71 0.00012 0.00000 0.00000 0.00021 0.00021 0.00033 D72 -3.14002 0.00000 0.00000 0.00049 0.00049 -3.13953 D73 3.13933 0.00000 0.00000 0.00005 0.00005 3.13937 D74 -0.00081 0.00000 0.00000 0.00033 0.00033 -0.00048 D75 0.00044 0.00000 0.00000 0.00016 0.00016 0.00060 D76 -3.14040 0.00000 0.00000 0.00017 0.00017 -3.14023 D77 3.14058 0.00000 0.00000 -0.00012 -0.00012 3.14045 D78 -0.00026 0.00000 0.00000 -0.00011 -0.00011 -0.00038 D79 0.00021 0.00000 0.00000 -0.00043 -0.00043 -0.00022 D80 -3.13957 0.00000 0.00000 -0.00032 -0.00032 -3.13989 D81 3.14105 0.00000 0.00000 -0.00044 -0.00044 3.14061 D82 0.00127 0.00000 0.00000 -0.00033 -0.00033 0.00095 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.218074 0.001800 NO RMS Displacement 0.047654 0.001200 NO Predicted change in Energy=-3.408356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387197 0.360763 -0.237452 2 6 0 1.580924 0.185966 0.344405 3 6 0 2.129912 0.343145 1.751208 4 1 0 2.989675 1.027800 1.632471 5 6 0 2.713101 -1.017732 2.212514 6 1 0 3.393925 -1.430367 1.456362 7 1 0 3.275073 -0.922592 3.148037 8 1 0 1.915144 -1.753296 2.365978 9 14 0 1.228276 1.210796 3.210957 10 6 0 -0.120844 0.154780 4.026619 11 1 0 -0.505117 0.652913 4.924940 12 1 0 -0.973707 -0.032662 3.366834 13 1 0 0.271814 -0.821971 4.333034 14 6 0 0.578077 2.928115 2.735128 15 1 0 0.219462 3.451318 3.629813 16 1 0 1.378299 3.539802 2.301255 17 1 0 -0.241806 2.899402 2.011826 18 6 0 2.591792 1.498214 4.508141 19 6 0 3.661047 2.374250 4.237231 20 6 0 4.670091 2.610914 5.171265 21 6 0 4.634679 1.973163 6.413017 22 6 0 3.586614 1.101479 6.709082 23 6 0 2.581558 0.870211 5.766722 24 1 0 1.775345 0.187394 6.023715 25 1 0 3.549906 0.601293 7.673865 26 1 0 5.417858 2.156250 7.144356 27 1 0 5.481946 3.293618 4.932334 28 1 0 3.710780 2.888733 3.278824 29 6 0 -0.948480 0.733383 0.337967 30 1 0 -1.292081 1.702370 -0.051139 31 1 0 -1.705546 -0.005334 0.042022 32 1 0 -0.951119 0.789569 1.425536 33 1 0 0.358600 0.174098 -1.312389 34 1 0 2.372192 -0.129142 -0.343022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339439 0.000000 3 C 2.644264 1.518284 0.000000 4 H 3.273293 2.086235 1.105460 0.000000 5 C 3.648618 2.494102 1.550774 2.144095 0.000000 6 H 3.888131 2.671320 2.197727 2.497402 1.097977 7 H 4.631238 3.458236 2.205588 2.486448 1.095476 8 H 3.685338 2.821205 2.195252 3.070365 1.096057 9 Si 3.649862 3.064598 1.922664 2.372263 2.857960 10 C 4.299167 4.056561 3.206070 4.021124 3.563286 11 H 5.247082 5.054791 4.136655 4.816063 4.528271 12 H 3.872689 3.963460 3.519081 4.454322 3.986900 13 H 4.722448 4.317276 3.387603 4.254581 3.239570 14 C 3.932425 3.773677 3.171492 3.262339 4.516765 15 H 4.953323 4.828044 4.103623 4.187708 5.310309 16 H 4.187315 3.888256 3.329578 3.058424 4.749809 17 H 3.449577 3.669519 3.496773 3.753568 4.910773 18 C 5.354875 4.481132 3.024599 2.940932 3.408021 19 C 5.898730 4.926418 3.556694 3.008063 4.062465 20 C 7.256761 6.222692 4.826186 4.225294 5.074553 21 C 8.054171 7.024780 5.537443 5.143283 5.502921 22 C 7.683701 6.735730 5.222793 5.112117 5.047099 23 C 6.412868 5.556167 4.075064 4.157334 4.026665 24 H 6.415545 5.682637 4.290023 4.632915 4.105724 25 H 8.523469 7.600682 6.095974 6.082286 5.757416 26 H 9.111664 8.052541 6.571452 6.127834 6.458556 27 H 7.828461 6.776767 5.482790 4.715341 5.801006 28 H 5.459032 4.522394 3.363446 2.587187 4.170473 29 C 1.501328 2.587970 3.409697 4.155897 4.470739 30 H 2.157452 3.272628 4.099510 4.650056 5.344583 31 H 2.142826 3.305891 4.213489 5.063792 5.025975 32 H 2.177267 2.818586 3.130193 3.953408 4.160791 33 H 1.091398 2.058927 3.542844 4.040242 4.403302 34 H 2.047281 1.094510 2.160452 2.371154 2.727008 6 7 8 9 10 6 H 0.000000 7 H 1.770233 0.000000 8 H 1.765921 1.775131 0.000000 9 Si 3.839841 2.957141 3.157787 0.000000 10 C 4.633844 3.669453 3.247110 1.897525 0.000000 11 H 5.619041 4.464240 4.265652 2.500724 1.096715 12 H 4.967866 4.346490 3.508240 2.533616 1.094453 13 H 4.288702 3.230155 2.727124 2.511179 1.096409 14 C 5.344212 4.719346 4.882583 1.896933 3.138125 15 H 6.215461 5.357234 5.617884 2.492606 3.337728 16 H 5.429472 4.922169 5.320646 2.504861 4.084444 17 H 5.681019 5.316677 5.140569 2.539773 3.406901 18 C 4.305038 2.859555 3.952092 1.903805 3.065138 19 C 4.720137 3.493492 4.856583 2.885349 4.390115 20 C 5.635694 4.304090 5.874154 4.201098 5.504168 21 C 6.139373 4.570997 6.136846 4.736874 5.622847 22 C 5.834247 4.107914 5.459496 4.220259 4.673017 23 C 4.952959 3.248479 4.346488 2.911925 3.292838 24 H 5.108587 3.427940 4.143049 3.042736 2.754085 25 H 6.542882 4.783396 6.032429 5.067446 5.193860 26 H 7.022350 5.481000 7.098341 5.823926 6.663587 27 H 6.225612 5.082365 6.691756 5.039345 6.485667 28 H 4.698551 3.838378 5.060239 2.997150 4.766030 29 C 4.978865 5.336398 4.300783 3.635967 3.824385 30 H 5.834831 6.163120 5.298148 4.151519 4.516076 31 H 5.480482 5.940981 4.643871 4.486472 4.291146 32 H 4.879393 4.874341 3.945384 2.848670 2.803203 33 H 4.410610 5.440950 4.434868 4.721412 5.360527 34 H 2.444362 3.692188 3.191465 3.966704 5.038810 11 12 13 14 15 11 H 0.000000 12 H 1.765583 0.000000 13 H 1.768971 1.762917 0.000000 14 C 3.338432 3.401953 4.087817 0.000000 15 H 3.167561 3.692008 4.331081 1.096726 0.000000 16 H 4.331871 4.407934 4.937357 1.096705 1.765162 17 H 3.688127 3.311906 4.415929 1.093709 1.770667 18 C 3.237144 4.044619 3.285759 3.040270 3.195939 19 C 4.559920 5.294503 4.659604 3.473872 3.656986 20 C 5.538702 6.488213 5.642000 4.772835 4.784396 21 C 5.511346 6.690034 5.583340 5.558311 5.424510 22 C 4.486272 5.766578 4.509230 5.308502 5.132383 23 C 3.206772 4.383441 3.202165 4.176059 4.099756 24 H 2.573815 3.829455 2.477463 4.445200 4.336443 25 H 4.899232 6.278176 4.892108 6.215866 5.963964 26 H 6.501344 7.740356 6.576861 6.592461 6.407225 27 H 6.543570 7.429023 6.666536 5.386022 5.423575 28 H 5.048008 5.521477 5.167898 3.179777 3.553730 29 C 4.609052 3.124339 4.457444 3.590766 4.425778 30 H 5.146070 3.846327 5.295190 3.572565 4.346606 31 H 5.071213 3.404513 4.794751 4.590520 5.341006 32 H 3.530357 2.108367 3.542058 2.937150 3.648836 33 H 6.315025 4.869591 5.733279 4.900527 5.931685 34 H 6.053259 4.996737 5.172727 4.694749 5.765185 16 17 18 19 20 16 H 0.000000 17 H 1.765962 0.000000 18 C 3.242066 4.027927 0.000000 19 C 3.212079 4.523326 1.408595 0.000000 20 C 4.464939 5.847393 2.448910 1.395205 0.000000 21 C 5.474025 6.633891 2.833287 2.417204 1.396399 22 C 5.500091 6.320881 2.447694 2.781282 2.411886 23 C 4.536960 5.117446 1.406598 2.401410 2.783268 24 H 5.025235 5.245869 2.163746 3.395546 3.870358 25 H 6.497357 7.191459 3.426990 3.868615 3.399470 26 H 6.456615 7.676388 3.920369 3.403716 2.158463 27 H 4.880891 6.437866 3.428762 2.155012 1.087328 28 H 2.611513 4.150703 2.167233 1.088904 2.139812 29 C 4.140578 2.827159 5.523481 6.256552 7.645536 30 H 4.005102 2.606105 5.992761 6.585971 7.977872 31 H 5.213657 3.802650 6.377616 7.215436 8.590845 32 H 3.709023 2.301794 4.749405 5.629291 6.996126 33 H 5.042436 4.340296 6.373303 6.822397 8.158724 34 H 4.630461 4.642238 5.121552 5.376508 6.572336 21 22 23 24 25 21 C 0.000000 22 C 1.394965 0.000000 23 C 2.418574 1.397019 0.000000 24 H 3.393570 2.141489 1.087320 0.000000 25 H 2.156037 1.087355 2.155738 2.458328 0.000000 26 H 1.087082 2.157652 3.405344 4.289538 2.487472 27 H 2.157286 3.399204 3.870575 4.957684 4.300859 28 H 3.393380 3.869931 3.396941 4.310170 4.957283 29 C 8.343557 7.829027 6.476980 6.328116 8.606295 30 H 8.774116 8.358428 7.038827 6.971951 9.183294 31 H 9.203395 8.583803 7.205417 6.923467 9.286162 32 H 7.581359 6.971669 5.597518 5.379542 7.703005 33 H 9.011291 8.696211 7.452512 7.471664 9.545663 34 H 7.428498 7.260951 6.194475 6.402481 8.135786 26 27 28 29 30 26 H 0.000000 27 H 2.488122 0.000000 28 H 4.288704 2.456636 0.000000 29 C 9.427711 8.307430 5.916322 0.000000 30 H 9.849083 8.558885 6.125743 1.099273 0.000000 31 H 10.288755 9.298294 6.941836 1.098379 1.759513 32 H 8.668136 7.742882 5.438241 1.089022 1.769189 33 H 10.051942 8.658905 6.299649 2.178286 2.578976 34 H 8.399995 7.015357 4.900729 3.497793 4.106888 31 32 33 34 31 H 0.000000 32 H 1.764976 0.000000 33 H 2.475343 3.096837 0.000000 34 H 4.097747 3.875077 2.255256 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1814992 0.3345004 0.3240986 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7017065572 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.006534 0.006633 -0.000150 Rot= 1.000000 -0.000255 -0.000014 0.000509 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) = -796.928907094 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 -0.000635205 -0.002419568 0.000505797 2 6 0.001379109 0.003550027 -0.000991584 3 6 -0.001889615 0.000557712 0.000617452 4 1 0.001352055 -0.001777886 -0.000314840 5 6 0.000057911 0.000043633 0.000019136 6 1 -0.000019774 -0.000010065 -0.000010921 7 1 -0.000050363 -0.000071450 -0.000066823 8 1 0.000007624 -0.000017696 0.000049811 9 14 -0.000035200 0.000022856 0.000050929 10 6 0.000031989 0.000033613 -0.000046239 11 1 -0.000012841 0.000007185 0.000001483 12 1 -0.000020646 -0.000042670 -0.000014786 13 1 -0.000017131 0.000000799 -0.000012640 14 6 -0.000026254 -0.000013782 -0.000006868 15 1 0.000000921 -0.000004507 0.000007218 16 1 -0.000004276 -0.000011372 -0.000002786 17 1 -0.000024131 -0.000101967 -0.000051632 18 6 -0.000065546 0.000061781 0.000085099 19 6 -0.000004419 -0.000016395 -0.000010911 20 6 0.000019173 -0.000012360 -0.000007775 21 6 0.000000519 0.000009558 0.000009555 22 6 0.000021840 -0.000000193 -0.000011229 23 6 0.000001999 0.000019998 -0.000006976 24 1 0.000017719 0.000001994 0.000007082 25 1 0.000010775 -0.000005039 -0.000003816 26 1 0.000012298 -0.000011115 -0.000006703 27 1 0.000004687 -0.000006581 -0.000009925 28 1 -0.000008609 0.000002152 -0.000007188 29 6 -0.000004149 0.000132111 0.000002044 30 1 0.000000931 -0.000017307 0.000006766 31 1 -0.000021893 0.000012246 0.000021110 32 1 0.000004898 0.000093796 0.000203319 33 1 -0.000011578 -0.000028073 0.000004218 34 1 -0.000072818 0.000018563 -0.000007378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550027 RMS 0.000555672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580784 RMS 0.000226938 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= -3.03D-04 DEPred=-3.41D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.2561D+00 6.7896D-01 Trust test= 8.89D-01 RLast= 2.26D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00065 0.00171 0.00213 0.00284 Eigenvalues --- 0.00542 0.01266 0.01465 0.02007 0.02035 Eigenvalues --- 0.02075 0.02138 0.02165 0.02251 0.02287 Eigenvalues --- 0.02388 0.02394 0.02509 0.02775 0.02952 Eigenvalues --- 0.03220 0.03520 0.03758 0.04371 0.04742 Eigenvalues --- 0.04903 0.05157 0.05385 0.05416 0.05815 Eigenvalues --- 0.06788 0.07014 0.08023 0.10133 0.11395 Eigenvalues --- 0.12567 0.12760 0.12901 0.13469 0.13589 Eigenvalues --- 0.13849 0.14207 0.14741 0.14930 0.15260 Eigenvalues --- 0.15572 0.15665 0.15916 0.15993 0.16076 Eigenvalues --- 0.16155 0.16356 0.16482 0.16567 0.16854 Eigenvalues --- 0.17333 0.18642 0.18939 0.19785 0.20020 Eigenvalues --- 0.20259 0.21904 0.21993 0.23195 0.27551 Eigenvalues --- 0.30229 0.32618 0.33624 0.33718 0.33830 Eigenvalues --- 0.33885 0.33966 0.34043 0.34078 0.34152 Eigenvalues --- 0.34339 0.34382 0.34488 0.34581 0.34649 Eigenvalues --- 0.34822 0.34919 0.35091 0.35128 0.35134 Eigenvalues --- 0.35159 0.35214 0.36283 0.41477 0.41630 Eigenvalues --- 0.45506 0.45723 0.46622 0.49758 0.61967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10941192D-05 EMin= 4.17669774D-04 Quartic linear search produced a step of -0.05519. Iteration 1 RMS(Cart)= 0.01025690 RMS(Int)= 0.00004004 Iteration 2 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53117 -0.00004 0.00002 0.00015 0.00016 2.53134 R2 2.83710 0.00013 0.00002 0.00022 0.00024 2.83734 R3 2.06244 0.00000 0.00000 0.00005 0.00005 2.06250 R4 2.86914 -0.00012 0.00001 0.00012 0.00013 2.86927 R5 2.06832 -0.00005 -0.00003 -0.00012 -0.00014 2.06818 R6 2.08902 -0.00001 -0.00005 -0.00005 -0.00010 2.08891 R7 2.93054 0.00005 0.00000 0.00028 0.00027 2.93081 R8 3.63331 0.00004 0.00005 0.00052 0.00057 3.63388 R9 2.07488 0.00000 -0.00001 0.00003 0.00002 2.07490 R10 2.07015 -0.00009 0.00003 -0.00023 -0.00020 2.06995 R11 2.07125 0.00001 -0.00001 0.00002 0.00001 2.07126 R12 3.58580 -0.00002 0.00004 -0.00014 -0.00010 3.58570 R13 3.58468 -0.00009 -0.00006 0.00028 0.00022 3.58491 R14 3.59767 0.00003 -0.00002 -0.00011 -0.00013 3.59754 R15 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R16 2.06822 0.00004 0.00000 0.00012 0.00012 2.06833 R17 2.07191 -0.00001 0.00000 -0.00003 -0.00003 2.07188 R18 2.07251 0.00000 0.00000 0.00003 0.00003 2.07254 R19 2.07247 -0.00001 -0.00001 0.00003 0.00002 2.07249 R20 2.06681 0.00006 0.00001 -0.00025 -0.00024 2.06657 R21 2.66186 -0.00001 0.00000 0.00004 0.00004 2.66190 R22 2.65808 0.00000 0.00000 -0.00006 -0.00006 2.65802 R23 2.63656 0.00001 0.00000 0.00001 0.00001 2.63656 R24 2.05773 0.00000 0.00000 0.00004 0.00005 2.05778 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63610 -0.00001 0.00000 -0.00002 -0.00002 2.63608 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63998 0.00001 0.00000 0.00000 0.00000 2.63999 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05474 -0.00001 0.00000 -0.00001 -0.00001 2.05472 R32 2.07733 -0.00002 0.00000 -0.00005 -0.00005 2.07728 R33 2.07563 0.00000 0.00002 0.00009 0.00011 2.07575 R34 2.05795 0.00020 0.00002 0.00005 0.00007 2.05802 A1 2.28999 -0.00038 -0.00014 0.00131 0.00118 2.29116 A2 2.01405 0.00018 0.00010 -0.00051 -0.00042 2.01363 A3 1.97864 0.00020 0.00004 -0.00075 -0.00071 1.97793 A4 2.36207 -0.00082 -0.00039 0.00008 -0.00031 2.36176 A5 1.99219 0.00037 0.00006 -0.00021 -0.00015 1.99204 A6 1.92874 0.00046 0.00029 0.00021 0.00050 1.92925 A7 1.81916 0.00008 0.00003 0.00128 0.00135 1.82050 A8 1.89733 0.00009 0.00077 -0.00168 -0.00091 1.89642 A9 2.19031 -0.00045 -0.00087 -0.00103 -0.00189 2.18841 A10 1.85769 -0.00076 0.00161 -0.00231 -0.00070 1.85699 A11 1.73836 0.00073 -0.00149 0.00504 0.00356 1.74192 A12 1.92466 0.00023 0.00016 -0.00076 -0.00062 1.92404 A13 1.93705 -0.00002 0.00003 -0.00010 -0.00007 1.93698 A14 1.95060 0.00008 -0.00006 0.00048 0.00042 1.95102 A15 1.93562 0.00003 0.00001 0.00032 0.00033 1.93596 A16 1.87829 -0.00002 -0.00002 -0.00002 -0.00004 1.87825 A17 1.87093 -0.00001 0.00003 -0.00016 -0.00012 1.87080 A18 1.88829 -0.00007 0.00000 -0.00057 -0.00057 1.88772 A19 1.99175 -0.00007 0.00000 -0.00302 -0.00302 1.98873 A20 1.95934 -0.00009 -0.00011 0.00075 0.00063 1.95997 A21 1.82304 0.00015 0.00004 0.00268 0.00272 1.82576 A22 1.94760 0.00002 -0.00009 0.00097 0.00087 1.94848 A23 1.87585 -0.00001 -0.00009 0.00065 0.00056 1.87642 A24 1.85431 0.00001 0.00029 -0.00185 -0.00156 1.85275 A25 1.92670 0.00001 -0.00007 0.00115 0.00108 1.92778 A26 1.97167 0.00002 0.00011 0.00045 0.00056 1.97223 A27 1.94045 0.00001 0.00002 -0.00104 -0.00102 1.93943 A28 1.87396 -0.00001 -0.00003 0.00032 0.00028 1.87424 A29 1.87675 0.00000 0.00000 -0.00005 -0.00006 1.87670 A30 1.87023 -0.00003 -0.00003 -0.00085 -0.00088 1.86935 A31 1.91701 0.00002 0.00013 -0.00058 -0.00045 1.91656 A32 1.93272 0.00002 0.00007 -0.00082 -0.00076 1.93196 A33 1.98130 -0.00015 -0.00029 0.00091 0.00062 1.98192 A34 1.87051 0.00001 0.00005 -0.00013 -0.00007 1.87043 A35 1.88273 0.00006 0.00005 0.00037 0.00042 1.88315 A36 1.87548 0.00005 0.00000 0.00025 0.00024 1.87572 A37 2.10193 -0.00006 -0.00006 -0.00074 -0.00080 2.10114 A38 2.13773 0.00007 0.00006 0.00076 0.00082 2.13856 A39 2.04348 -0.00001 0.00000 -0.00003 -0.00003 2.04345 A40 2.12437 0.00001 0.00001 0.00007 0.00008 2.12445 A41 2.09185 -0.00001 -0.00001 -0.00006 -0.00007 2.09178 A42 2.06696 0.00000 0.00001 -0.00002 -0.00001 2.06695 A43 2.09383 0.00000 -0.00001 -0.00006 -0.00006 2.09377 A44 2.09369 0.00000 0.00000 -0.00003 -0.00003 2.09366 A45 2.09566 0.00000 0.00000 0.00009 0.00009 2.09575 A46 2.08653 -0.00001 0.00000 -0.00004 -0.00004 2.08649 A47 2.09793 0.00001 0.00000 0.00008 0.00008 2.09801 A48 2.09872 0.00000 0.00000 -0.00004 -0.00004 2.09868 A49 2.09532 0.00001 0.00000 0.00010 0.00010 2.09542 A50 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A51 2.09217 0.00000 0.00000 -0.00009 -0.00009 2.09208 A52 2.12283 0.00000 0.00000 -0.00005 -0.00005 2.12278 A53 2.09122 0.00001 0.00001 0.00014 0.00015 2.09137 A54 2.06913 -0.00001 -0.00001 -0.00009 -0.00010 2.06903 A55 1.94035 -0.00003 -0.00004 -0.00096 -0.00100 1.93934 A56 1.92092 0.00004 0.00004 0.00020 0.00024 1.92116 A57 1.97983 0.00001 0.00000 0.00122 0.00122 1.98105 A58 1.85670 -0.00001 -0.00001 -0.00026 -0.00027 1.85643 A59 1.88311 -0.00003 0.00001 -0.00041 -0.00040 1.88271 A60 1.87770 0.00001 0.00000 0.00014 0.00015 1.87784 D1 -0.06635 0.00062 -0.00028 0.00545 0.00518 -0.06118 D2 3.09862 -0.00025 0.00123 0.00079 0.00202 3.10064 D3 3.11225 0.00056 -0.00037 0.00368 0.00331 3.11556 D4 -0.00597 -0.00032 0.00114 -0.00098 0.00016 -0.00581 D5 2.02757 -0.00002 0.00139 0.00435 0.00575 2.03331 D6 -2.20297 -0.00002 0.00138 0.00356 0.00494 -2.19802 D7 -0.09834 0.00003 0.00142 0.00472 0.00614 -0.09220 D8 -1.15045 0.00005 0.00149 0.00610 0.00759 -1.14286 D9 0.90221 0.00004 0.00148 0.00531 0.00678 0.90899 D10 3.00683 0.00009 0.00151 0.00647 0.00798 3.01481 D11 -2.18166 -0.00158 0.00000 0.00000 0.00000 -2.18166 D12 2.12565 -0.00079 -0.00219 0.00272 0.00053 2.12618 D13 -0.20785 -0.00078 -0.00245 0.00738 0.00492 -0.20293 D14 0.93716 -0.00073 -0.00148 0.00454 0.00306 0.94022 D15 -1.03872 0.00006 -0.00366 0.00726 0.00360 -1.03512 D16 2.91097 0.00007 -0.00393 0.01192 0.00799 2.91895 D17 0.87379 0.00002 0.00066 -0.00228 -0.00162 0.87217 D18 2.97068 0.00004 0.00062 -0.00205 -0.00143 2.96925 D19 -1.20387 0.00002 0.00059 -0.00223 -0.00164 -1.20551 D20 -1.07655 0.00026 -0.00055 -0.00188 -0.00242 -1.07897 D21 1.02034 0.00027 -0.00058 -0.00165 -0.00223 1.01811 D22 3.12897 0.00026 -0.00062 -0.00183 -0.00244 3.12653 D23 -2.94613 -0.00032 0.00033 -0.00623 -0.00591 -2.95204 D24 -0.84924 -0.00030 0.00029 -0.00601 -0.00572 -0.85496 D25 1.25939 -0.00032 0.00026 -0.00618 -0.00593 1.25346 D26 1.36249 -0.00019 0.00370 -0.00644 -0.00273 1.35976 D27 -0.87564 -0.00008 0.00393 -0.00582 -0.00189 -0.87752 D28 -2.87728 -0.00014 0.00362 -0.00552 -0.00190 -2.87918 D29 -2.90890 0.00032 0.00206 -0.00089 0.00116 -2.90774 D30 1.13616 0.00043 0.00229 -0.00028 0.00201 1.13816 D31 -0.86548 0.00037 0.00198 0.00003 0.00200 -0.86349 D32 -0.96078 -0.00011 0.00321 -0.00138 0.00183 -0.95895 D33 3.08427 0.00000 0.00344 -0.00076 0.00268 3.08695 D34 1.08263 -0.00006 0.00312 -0.00046 0.00267 1.08530 D35 3.01626 0.00011 0.00013 0.01575 0.01588 3.03214 D36 -1.16851 0.00012 0.00011 0.01728 0.01739 -1.15112 D37 0.93492 0.00010 0.00017 0.01574 0.01591 0.95083 D38 -1.02284 -0.00005 -0.00011 0.01505 0.01493 -1.00790 D39 1.07557 -0.00004 -0.00013 0.01657 0.01644 1.09202 D40 -3.10418 -0.00007 -0.00007 0.01503 0.01496 -3.08922 D41 1.00356 -0.00003 0.00014 0.01373 0.01387 1.01743 D42 3.10197 -0.00002 0.00013 0.01526 0.01538 3.11735 D43 -1.07779 -0.00004 0.00018 0.01372 0.01390 -1.06389 D44 -2.98164 -0.00011 -0.00058 -0.00593 -0.00651 -2.98815 D45 -0.91908 -0.00008 -0.00039 -0.00695 -0.00734 -0.92642 D46 1.19227 -0.00011 -0.00055 -0.00660 -0.00715 1.18513 D47 1.04034 0.00003 -0.00041 -0.00324 -0.00364 1.03670 D48 3.10291 0.00007 -0.00021 -0.00427 -0.00448 3.09843 D49 -1.06892 0.00004 -0.00037 -0.00391 -0.00428 -1.07320 D50 -0.99916 0.00003 -0.00043 -0.00343 -0.00386 -1.00302 D51 1.06341 0.00006 -0.00023 -0.00446 -0.00469 1.05871 D52 -3.10843 0.00003 -0.00039 -0.00410 -0.00450 -3.11292 D53 1.14120 -0.00001 0.00013 -0.00964 -0.00951 1.13169 D54 -2.00985 -0.00001 0.00026 -0.01011 -0.00986 -2.01971 D55 -3.02015 -0.00002 0.00010 -0.01141 -0.01130 -3.03145 D56 0.11198 -0.00001 0.00023 -0.01188 -0.01165 0.10033 D57 -0.93319 0.00001 0.00010 -0.01092 -0.01081 -0.94400 D58 2.19894 0.00002 0.00023 -0.01139 -0.01116 2.18778 D59 3.13463 0.00001 0.00012 -0.00041 -0.00029 3.13435 D60 -0.00321 0.00001 0.00013 -0.00048 -0.00035 -0.00356 D61 0.00201 0.00000 0.00000 0.00004 0.00004 0.00204 D62 -3.13584 0.00000 0.00000 -0.00003 -0.00003 -3.13587 D63 -3.13348 -0.00001 -0.00014 0.00054 0.00040 -3.13309 D64 0.00616 0.00000 -0.00014 0.00078 0.00065 0.00681 D65 -0.00106 0.00000 -0.00002 0.00007 0.00006 -0.00100 D66 3.13859 0.00000 -0.00001 0.00032 0.00031 3.13890 D67 -0.00168 0.00000 0.00002 -0.00013 -0.00011 -0.00179 D68 -3.14073 0.00000 0.00001 -0.00033 -0.00032 -3.14105 D69 3.13621 0.00000 0.00001 -0.00006 -0.00004 3.13617 D70 -0.00283 0.00000 0.00000 -0.00026 -0.00026 -0.00309 D71 0.00033 0.00000 -0.00001 0.00010 0.00009 0.00042 D72 -3.13953 0.00000 -0.00003 -0.00028 -0.00031 -3.13984 D73 3.13937 0.00000 0.00000 0.00030 0.00030 3.13968 D74 -0.00048 0.00000 -0.00002 -0.00008 -0.00010 -0.00058 D75 0.00060 0.00000 -0.00001 0.00001 0.00000 0.00060 D76 -3.14023 0.00000 -0.00001 -0.00014 -0.00015 -3.14038 D77 3.14045 0.00000 0.00001 0.00040 0.00040 3.14086 D78 -0.00038 0.00000 0.00001 0.00024 0.00025 -0.00013 D79 -0.00022 0.00000 0.00002 -0.00010 -0.00008 -0.00030 D80 -3.13989 0.00000 0.00002 -0.00034 -0.00032 -3.14021 D81 3.14061 0.00000 0.00002 0.00005 0.00008 3.14069 D82 0.00095 0.00000 0.00002 -0.00019 -0.00017 0.00078 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.047561 0.001800 NO RMS Displacement 0.010252 0.001200 NO Predicted change in Energy=-6.618107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383643 0.362948 -0.235004 2 6 0 1.579030 0.185978 0.342975 3 6 0 2.132661 0.342906 1.748061 4 1 0 2.993650 1.025652 1.627748 5 6 0 2.714920 -1.019363 2.206915 6 1 0 3.391157 -1.433685 1.447558 7 1 0 3.281445 -0.925843 3.139729 8 1 0 1.916233 -1.753278 2.364456 9 14 0 1.231048 1.207367 3.210113 10 6 0 -0.115321 0.144456 4.021226 11 1 0 -0.513503 0.644658 4.912325 12 1 0 -0.959763 -0.057830 3.354922 13 1 0 0.284893 -0.825782 4.338313 14 6 0 0.577094 2.924488 2.738259 15 1 0 0.212725 3.442431 3.633699 16 1 0 1.377919 3.540334 2.311412 17 1 0 -0.238897 2.896636 2.010725 18 6 0 2.591970 1.497490 4.509317 19 6 0 3.664879 2.368052 4.235098 20 6 0 4.672573 2.607591 5.169858 21 6 0 4.631996 1.978406 6.415823 22 6 0 3.580234 1.112338 6.715193 23 6 0 2.576624 0.878040 5.772040 24 1 0 1.767705 0.199471 6.031737 25 1 0 3.539542 0.618716 7.683196 26 1 0 5.414194 2.163449 7.147720 27 1 0 5.487435 3.285686 4.928083 28 1 0 3.718607 2.875860 3.273324 29 6 0 -0.948915 0.744230 0.342296 30 1 0 -1.291431 1.709802 -0.056075 31 1 0 -1.709067 0.004465 0.056843 32 1 0 -0.947909 0.812546 1.429208 33 1 0 0.350759 0.172542 -1.309191 34 1 0 2.366454 -0.134113 -0.346439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339526 0.000000 3 C 2.644242 1.518354 0.000000 4 H 3.274318 2.087305 1.105405 0.000000 5 C 3.648097 2.493465 1.550919 2.143645 0.000000 6 H 3.886393 2.669685 2.197815 2.497763 1.097990 7 H 4.631098 3.457773 2.205940 2.485407 1.095371 8 H 3.685707 2.821490 2.195625 3.070182 1.096062 9 Si 3.646912 3.063463 1.922965 2.375640 2.857728 10 C 4.290943 4.049948 3.203137 4.021311 3.557592 11 H 5.232516 5.046587 4.135917 4.820138 4.528899 12 H 3.856081 3.946737 3.507945 4.448206 3.968093 13 H 4.726316 4.319858 3.389615 4.255859 3.238111 14 C 3.929275 3.773685 3.172514 3.267806 4.517365 15 H 4.947655 4.827022 4.104734 4.195021 5.310772 16 H 4.191491 3.894469 3.333248 3.066204 4.752823 17 H 3.442446 3.665231 3.494971 3.754546 4.909031 18 C 5.354669 4.483807 3.027964 2.947443 3.413316 19 C 5.896504 4.925528 3.554470 3.008464 4.060853 20 C 7.255748 6.223586 4.825831 4.227039 5.076045 21 C 8.055540 7.029430 5.541619 5.149523 5.511507 22 C 7.686678 6.743006 5.230669 5.121884 5.061372 23 C 6.415533 5.563172 4.083611 4.167836 4.040963 24 H 6.419844 5.691906 4.301587 4.645496 4.124565 25 H 8.527778 7.609843 6.105834 6.093607 5.775202 26 H 9.113335 8.057508 6.575649 6.133817 6.467451 27 H 7.826146 6.775472 5.479689 4.713695 5.798710 28 H 5.453905 4.516658 3.355221 2.580069 4.161416 29 C 1.501453 2.588852 3.410770 4.156369 4.473339 30 H 2.156827 3.274267 4.104597 4.654593 5.349796 31 H 2.143156 3.305510 4.211132 5.062224 5.024211 32 H 2.178249 2.820976 3.132434 3.952305 4.168577 33 H 1.091427 2.058757 3.542737 4.042064 4.401466 34 H 2.047201 1.094435 2.160819 2.373994 2.724833 6 7 8 9 10 6 H 0.000000 7 H 1.770136 0.000000 8 H 1.765855 1.774683 0.000000 9 Si 3.840290 2.959674 3.154367 0.000000 10 C 4.627060 3.668869 3.236277 1.897470 0.000000 11 H 5.618762 4.473276 4.259736 2.501525 1.096726 12 H 4.945859 4.334467 3.482373 2.534037 1.094515 13 H 4.286594 3.228923 2.723533 2.510326 1.096393 14 C 5.345889 4.722260 4.880011 1.897051 3.139111 15 H 6.217568 5.361238 5.613226 2.492372 3.336829 16 H 5.435093 4.925064 5.321176 2.504390 4.084754 17 H 5.678568 5.317782 5.137257 2.540256 3.410554 18 C 4.313335 2.867698 3.952789 1.903737 3.065674 19 C 4.722129 3.492363 4.852053 2.884669 4.390903 20 C 5.641760 4.306021 5.872382 4.200634 5.505481 21 C 6.153512 4.581642 6.141206 4.736827 5.624454 22 C 5.853714 4.126427 5.468964 4.220580 4.674546 23 C 4.970782 3.268000 4.355637 2.912474 3.293943 24 H 5.130057 3.452745 4.157432 3.043915 2.755171 25 H 6.566395 4.805764 6.045699 5.067951 5.195476 26 H 7.037322 5.491479 7.103246 5.823878 6.665346 27 H 6.227430 5.079525 6.687064 5.038617 6.486955 28 H 4.691783 3.829087 5.050100 2.995966 4.766437 29 C 4.980075 5.339544 4.305317 3.631956 3.819573 30 H 5.836870 6.170169 5.304809 4.157321 4.523043 31 H 5.478563 5.939265 4.643009 4.475976 4.275039 32 H 4.886040 4.882142 3.957455 2.841717 2.803231 33 H 4.407228 5.439509 4.433415 4.719097 5.350828 34 H 2.440764 3.690178 3.189568 3.967087 5.031233 11 12 13 14 15 11 H 0.000000 12 H 1.765826 0.000000 13 H 1.768931 1.762378 0.000000 14 C 3.333705 3.411219 4.087795 0.000000 15 H 3.160669 3.701927 4.326584 1.096741 0.000000 16 H 4.327490 4.415931 4.936193 1.096716 1.765136 17 H 3.683218 3.324963 4.421359 1.093583 1.770846 18 C 3.245566 4.045547 3.278634 3.038535 3.195358 19 C 4.570295 5.295934 4.651400 3.476286 3.665152 20 C 5.551109 6.490121 5.633050 4.773473 4.790302 21 C 5.524088 6.692021 5.574659 5.555338 5.423426 22 C 4.497525 5.768213 4.501681 5.302710 5.124944 23 C 3.215969 4.384557 3.195404 4.170119 4.091042 24 H 2.579764 3.830225 2.473370 4.437371 4.322654 25 H 4.909742 6.279762 4.885443 6.208468 5.953109 26 H 6.514699 7.742527 6.567952 6.589390 6.406202 27 H 6.556411 7.431035 6.657209 5.388621 5.433467 28 H 5.057207 5.522711 5.160111 3.187124 3.569605 29 C 4.591804 3.117585 4.467144 3.580903 4.411692 30 H 5.140496 3.856089 5.312685 3.574234 4.344987 31 H 5.041322 3.382701 4.795433 4.576358 5.320413 32 H 3.514115 2.113308 3.559047 2.915398 3.622588 33 H 6.298976 4.850205 5.735442 4.899621 5.928185 34 H 6.046093 4.976908 5.172834 4.698108 5.768164 16 17 18 19 20 16 H 0.000000 17 H 1.766028 0.000000 18 C 3.236961 4.026709 0.000000 19 C 3.210140 4.524014 1.408619 0.000000 20 C 4.460434 5.846898 2.448989 1.395208 0.000000 21 C 5.465787 6.631262 2.833329 2.417169 1.396406 22 C 5.489867 6.316763 2.447630 2.781161 2.411855 23 C 4.527764 5.113646 1.406564 2.401379 2.783338 24 H 5.015388 5.241153 2.163799 3.395574 3.870418 25 H 6.485717 7.186268 3.426900 3.868497 3.399449 26 H 6.448039 7.673573 3.920411 3.403724 2.158518 27 H 4.878517 6.438417 3.428808 2.154992 1.087321 28 H 2.616413 4.154085 2.167232 1.088928 2.139828 29 C 4.136396 2.814362 5.519904 6.251224 7.640589 30 H 4.010145 2.605391 5.997390 6.588813 7.980335 31 H 5.207200 3.787309 6.368090 7.205806 8.581639 32 H 3.691691 2.276903 4.742042 5.618756 6.986019 33 H 5.050330 4.334769 6.374445 6.822227 8.160001 34 H 4.641437 4.639992 5.127510 5.379332 6.577588 21 22 23 24 25 21 C 0.000000 22 C 1.394955 0.000000 23 C 2.418640 1.397020 0.000000 24 H 3.393567 2.141424 1.087313 0.000000 25 H 2.156026 1.087358 2.155685 2.458147 0.000000 26 H 1.087082 2.157620 3.405375 4.289465 2.487420 27 H 2.157343 3.399209 3.870638 4.957738 4.300891 28 H 3.393377 3.869835 3.396909 4.310211 4.957190 29 C 8.340114 7.827037 6.475295 6.328232 8.605278 30 H 8.777505 8.363022 7.044189 6.978600 9.188312 31 H 9.194681 8.575413 7.196788 6.915586 9.278279 32 H 7.573698 6.966749 5.593461 5.379005 7.699815 33 H 9.014765 8.700773 7.456274 7.476475 9.551462 34 H 7.437985 7.272796 6.205192 6.414898 8.149720 26 27 28 29 30 26 H 0.000000 27 H 2.488286 0.000000 28 H 4.288763 2.456611 0.000000 29 C 9.424285 8.301508 5.909360 0.000000 30 H 9.852201 8.560272 6.127403 1.099247 0.000000 31 H 10.280204 9.288973 6.931832 1.098438 1.759359 32 H 8.660408 7.731247 5.425347 1.089057 1.768937 33 H 10.055915 8.659139 6.296806 2.177932 2.574928 34 H 8.410109 7.018271 4.898055 3.498217 4.106636 31 32 33 34 31 H 0.000000 32 H 1.765147 0.000000 33 H 2.477333 3.097574 0.000000 34 H 4.097769 3.877382 2.254763 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1821357 0.3345218 0.3239837 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7246206763 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001093 0.000040 -0.000117 Rot= 1.000000 -0.000038 0.000042 -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) = -796.928913551 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 -0.000577137 -0.002316144 0.000483865 2 6 0.001166856 0.003473124 -0.000886207 3 6 -0.001829373 0.000516744 0.000704315 4 1 0.001254665 -0.001679988 -0.000329549 5 6 0.000008772 -0.000015738 0.000008761 6 1 -0.000010550 0.000008321 0.000000593 7 1 -0.000003818 0.000005545 0.000011985 8 1 -0.000007260 -0.000007749 0.000006121 9 14 -0.000050327 0.000016666 -0.000012445 10 6 -0.000023367 -0.000016009 -0.000006947 11 1 0.000008866 0.000004164 -0.000002567 12 1 0.000013879 0.000032195 -0.000010527 13 1 0.000012553 0.000000436 0.000008322 14 6 0.000035002 -0.000020060 0.000026248 15 1 -0.000001157 0.000008529 -0.000005813 16 1 -0.000007776 0.000000530 0.000003366 17 1 -0.000022181 -0.000004972 -0.000021782 18 6 0.000034951 -0.000004573 -0.000021053 19 6 0.000007867 0.000008236 -0.000000146 20 6 -0.000001138 -0.000012371 -0.000019671 21 6 0.000007551 -0.000015498 -0.000003473 22 6 0.000013036 0.000006804 0.000008116 23 6 -0.000008926 -0.000014498 -0.000018918 24 1 0.000001083 0.000002063 -0.000003361 25 1 0.000012456 -0.000000841 -0.000003440 26 1 0.000008733 0.000000411 -0.000007118 27 1 0.000005973 -0.000000184 -0.000002268 28 1 0.000005376 -0.000003955 -0.000001178 29 6 -0.000016335 0.000030211 0.000002462 30 1 -0.000001948 -0.000000856 0.000010389 31 1 -0.000000128 0.000006080 0.000010790 32 1 -0.000000879 -0.000013225 0.000069343 33 1 -0.000011744 -0.000004024 0.000006514 34 1 -0.000023572 0.000010625 -0.000004728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473124 RMS 0.000531159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659395 RMS 0.000203982 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= -6.46D-06 DEPred=-6.62D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 1.2561D+00 1.8332D-01 Trust test= 9.76D-01 RLast= 6.11D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00070 0.00173 0.00215 0.00284 Eigenvalues --- 0.00542 0.01265 0.01555 0.02007 0.02031 Eigenvalues --- 0.02075 0.02138 0.02165 0.02273 0.02297 Eigenvalues --- 0.02389 0.02394 0.02510 0.02774 0.02951 Eigenvalues --- 0.03256 0.03521 0.03786 0.04361 0.04756 Eigenvalues --- 0.04949 0.05169 0.05381 0.05414 0.05948 Eigenvalues --- 0.06798 0.07024 0.07992 0.10186 0.11415 Eigenvalues --- 0.12541 0.12808 0.12902 0.13476 0.13616 Eigenvalues --- 0.13776 0.14164 0.14732 0.14917 0.15263 Eigenvalues --- 0.15583 0.15669 0.15918 0.15994 0.16078 Eigenvalues --- 0.16152 0.16354 0.16478 0.16560 0.16895 Eigenvalues --- 0.17380 0.18624 0.18950 0.19776 0.20020 Eigenvalues --- 0.20300 0.21908 0.21994 0.23198 0.27476 Eigenvalues --- 0.29603 0.32611 0.33627 0.33660 0.33826 Eigenvalues --- 0.33888 0.33954 0.34039 0.34068 0.34123 Eigenvalues --- 0.34346 0.34381 0.34502 0.34572 0.34646 Eigenvalues --- 0.34797 0.34893 0.35091 0.35128 0.35134 Eigenvalues --- 0.35159 0.35214 0.36282 0.41469 0.41627 Eigenvalues --- 0.43873 0.45525 0.45746 0.46631 0.60856 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.69484530D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97264 0.02736 Iteration 1 RMS(Cart)= 0.00238134 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.53134 -0.00004 0.00000 0.00001 0.00000 2.53134 R2 2.83734 0.00002 -0.00001 0.00005 0.00004 2.83738 R3 2.06250 0.00000 0.00000 -0.00001 -0.00001 2.06249 R4 2.86927 -0.00002 0.00000 0.00012 0.00012 2.86939 R5 2.06818 -0.00001 0.00000 -0.00005 -0.00005 2.06814 R6 2.08891 -0.00002 0.00000 -0.00007 -0.00007 2.08884 R7 2.93081 0.00002 -0.00001 -0.00006 -0.00006 2.93075 R8 3.63388 -0.00005 -0.00002 0.00011 0.00009 3.63397 R9 2.07490 -0.00001 0.00000 -0.00002 -0.00002 2.07488 R10 2.06995 0.00001 0.00001 0.00001 0.00001 2.06996 R11 2.07126 0.00001 0.00000 0.00003 0.00003 2.07128 R12 3.58570 -0.00002 0.00000 0.00003 0.00003 3.58573 R13 3.58491 -0.00002 -0.00001 -0.00010 -0.00010 3.58481 R14 3.59754 -0.00001 0.00000 -0.00001 -0.00001 3.59753 R15 2.07251 -0.00001 0.00000 -0.00001 -0.00001 2.07250 R16 2.06833 -0.00001 0.00000 -0.00007 -0.00007 2.06826 R17 2.07188 0.00001 0.00000 0.00003 0.00003 2.07191 R18 2.07254 0.00000 0.00000 -0.00001 -0.00002 2.07252 R19 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R20 2.06657 0.00003 0.00001 0.00007 0.00007 2.06664 R21 2.66190 0.00000 0.00000 -0.00003 -0.00003 2.66188 R22 2.65802 -0.00001 0.00000 0.00001 0.00001 2.65803 R23 2.63656 0.00000 0.00000 -0.00001 -0.00001 2.63655 R24 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R25 2.63882 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63608 -0.00001 0.00000 -0.00002 -0.00002 2.63607 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63999 0.00001 0.00000 0.00002 0.00002 2.64001 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R32 2.07728 -0.00001 0.00000 -0.00002 -0.00001 2.07726 R33 2.07575 -0.00001 0.00000 -0.00003 -0.00004 2.07571 R34 2.05802 0.00006 0.00000 0.00008 0.00007 2.05809 A1 2.29116 -0.00013 -0.00003 -0.00029 -0.00033 2.29084 A2 2.01363 0.00006 0.00001 0.00013 0.00014 2.01377 A3 1.97793 0.00006 0.00002 0.00016 0.00018 1.97812 A4 2.36176 -0.00022 0.00001 -0.00057 -0.00056 2.36120 A5 1.99204 0.00011 0.00000 0.00013 0.00014 1.99218 A6 1.92925 0.00012 -0.00001 0.00043 0.00042 1.92966 A7 1.82050 0.00002 -0.00004 -0.00006 -0.00010 1.82040 A8 1.89642 -0.00009 0.00002 0.00051 0.00053 1.89695 A9 2.18841 0.00001 0.00005 -0.00076 -0.00070 2.18771 A10 1.85699 -0.00063 0.00002 0.00017 0.00019 1.85717 A11 1.74192 0.00055 -0.00010 -0.00014 -0.00024 1.74168 A12 1.92404 0.00005 0.00002 0.00031 0.00032 1.92436 A13 1.93698 -0.00001 0.00000 0.00002 0.00002 1.93700 A14 1.95102 -0.00001 -0.00001 -0.00011 -0.00012 1.95090 A15 1.93596 0.00001 -0.00001 0.00008 0.00007 1.93603 A16 1.87825 0.00001 0.00000 0.00007 0.00007 1.87832 A17 1.87080 0.00000 0.00000 0.00004 0.00005 1.87085 A18 1.88772 0.00000 0.00002 -0.00010 -0.00008 1.88763 A19 1.98873 -0.00001 0.00008 0.00028 0.00036 1.98910 A20 1.95997 -0.00001 -0.00002 -0.00037 -0.00039 1.95958 A21 1.82576 0.00000 -0.00007 -0.00009 -0.00016 1.82559 A22 1.94848 -0.00001 -0.00002 -0.00009 -0.00011 1.94836 A23 1.87642 0.00001 -0.00002 -0.00023 -0.00024 1.87617 A24 1.85275 0.00002 0.00004 0.00052 0.00056 1.85332 A25 1.92778 0.00000 -0.00003 -0.00020 -0.00023 1.92755 A26 1.97223 -0.00005 -0.00002 -0.00007 -0.00009 1.97214 A27 1.93943 0.00000 0.00003 0.00013 0.00015 1.93958 A28 1.87424 0.00002 -0.00001 -0.00003 -0.00004 1.87421 A29 1.87670 0.00000 0.00000 0.00000 0.00000 1.87670 A30 1.86935 0.00003 0.00002 0.00018 0.00021 1.86956 A31 1.91656 0.00002 0.00001 0.00036 0.00037 1.91693 A32 1.93196 0.00001 0.00002 0.00007 0.00009 1.93205 A33 1.98192 -0.00001 -0.00002 -0.00044 -0.00046 1.98146 A34 1.87043 -0.00001 0.00000 0.00001 0.00002 1.87045 A35 1.88315 0.00000 -0.00001 0.00004 0.00002 1.88317 A36 1.87572 0.00000 -0.00001 -0.00002 -0.00003 1.87569 A37 2.10114 0.00005 0.00002 0.00030 0.00032 2.10146 A38 2.13856 -0.00006 -0.00002 -0.00033 -0.00036 2.13820 A39 2.04345 0.00001 0.00000 0.00004 0.00004 2.04349 A40 2.12445 -0.00001 0.00000 -0.00005 -0.00005 2.12440 A41 2.09178 0.00001 0.00000 -0.00001 0.00000 2.09177 A42 2.06695 0.00000 0.00000 0.00006 0.00006 2.06700 A43 2.09377 0.00001 0.00000 0.00003 0.00003 2.09380 A44 2.09366 0.00000 0.00000 0.00003 0.00003 2.09370 A45 2.09575 -0.00001 0.00000 -0.00006 -0.00007 2.09569 A46 2.08649 0.00000 0.00000 0.00002 0.00002 2.08651 A47 2.09801 0.00000 0.00000 -0.00002 -0.00003 2.09799 A48 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A49 2.09542 -0.00001 0.00000 -0.00004 -0.00004 2.09538 A50 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09567 A51 2.09208 0.00001 0.00000 0.00005 0.00005 2.09213 A52 2.12278 0.00000 0.00000 0.00000 0.00001 2.12279 A53 2.09137 -0.00001 0.00000 -0.00005 -0.00005 2.09132 A54 2.06903 0.00000 0.00000 0.00004 0.00004 2.06908 A55 1.93934 0.00000 0.00003 0.00014 0.00017 1.93951 A56 1.92116 0.00000 -0.00001 -0.00007 -0.00008 1.92109 A57 1.98105 -0.00001 -0.00003 -0.00012 -0.00015 1.98090 A58 1.85643 0.00000 0.00001 0.00000 0.00001 1.85643 A59 1.88271 0.00001 0.00001 0.00011 0.00012 1.88283 A60 1.87784 0.00000 0.00000 -0.00005 -0.00006 1.87779 D1 -0.06118 0.00043 -0.00014 -0.00029 -0.00043 -0.06161 D2 3.10064 -0.00044 -0.00006 -0.00002 -0.00007 3.10057 D3 3.11556 0.00043 -0.00009 -0.00012 -0.00021 3.11535 D4 -0.00581 -0.00044 0.00000 0.00015 0.00015 -0.00566 D5 2.03331 0.00000 -0.00016 -0.00147 -0.00162 2.03169 D6 -2.19802 0.00000 -0.00014 -0.00143 -0.00156 -2.19959 D7 -0.09220 -0.00001 -0.00017 -0.00163 -0.00180 -0.09400 D8 -1.14286 -0.00001 -0.00021 -0.00163 -0.00184 -1.14470 D9 0.90899 0.00000 -0.00019 -0.00159 -0.00178 0.90721 D10 3.01481 -0.00001 -0.00022 -0.00179 -0.00201 3.01280 D11 -2.18166 -0.00166 0.00000 0.00000 0.00000 -2.18166 D12 2.12618 -0.00091 -0.00001 -0.00038 -0.00039 2.12579 D13 -0.20293 -0.00089 -0.00013 -0.00069 -0.00082 -0.20375 D14 0.94022 -0.00081 -0.00008 -0.00027 -0.00035 0.93987 D15 -1.03512 -0.00007 -0.00010 -0.00065 -0.00074 -1.03586 D16 2.91895 -0.00004 -0.00022 -0.00095 -0.00117 2.91778 D17 0.87217 -0.00009 0.00004 0.00016 0.00021 0.87238 D18 2.96925 -0.00009 0.00004 0.00019 0.00023 2.96948 D19 -1.20551 -0.00010 0.00004 0.00004 0.00009 -1.20543 D20 -1.07897 0.00023 0.00007 -0.00008 -0.00001 -1.07898 D21 1.01811 0.00023 0.00006 -0.00005 0.00001 1.01812 D22 3.12653 0.00022 0.00007 -0.00020 -0.00013 3.12640 D23 -2.95204 -0.00012 0.00016 -0.00013 0.00004 -2.95200 D24 -0.85496 -0.00012 0.00016 -0.00010 0.00006 -0.85490 D25 1.25346 -0.00013 0.00016 -0.00025 -0.00008 1.25338 D26 1.35976 -0.00022 0.00007 -0.00020 -0.00012 1.35964 D27 -0.87752 -0.00020 0.00005 0.00001 0.00006 -0.87746 D28 -2.87918 -0.00022 0.00005 -0.00038 -0.00033 -2.87950 D29 -2.90774 0.00029 -0.00003 -0.00080 -0.00083 -2.90857 D30 1.13816 0.00031 -0.00005 -0.00059 -0.00065 1.13752 D31 -0.86349 0.00029 -0.00005 -0.00098 -0.00104 -0.86452 D32 -0.95895 -0.00014 -0.00005 -0.00058 -0.00063 -0.95958 D33 3.08695 -0.00012 -0.00007 -0.00037 -0.00044 3.08651 D34 1.08530 -0.00014 -0.00007 -0.00076 -0.00083 1.08447 D35 3.03214 0.00001 -0.00043 -0.00212 -0.00256 3.02959 D36 -1.15112 0.00000 -0.00048 -0.00235 -0.00283 -1.15395 D37 0.95083 0.00000 -0.00044 -0.00207 -0.00251 0.94832 D38 -1.00790 -0.00001 -0.00041 -0.00247 -0.00288 -1.01078 D39 1.09202 -0.00002 -0.00045 -0.00270 -0.00315 1.08887 D40 -3.08922 -0.00002 -0.00041 -0.00243 -0.00284 -3.09206 D41 1.01743 0.00001 -0.00038 -0.00203 -0.00241 1.01502 D42 3.11735 0.00000 -0.00042 -0.00226 -0.00268 3.11467 D43 -1.06389 0.00001 -0.00038 -0.00198 -0.00236 -1.06625 D44 -2.98815 -0.00001 0.00018 -0.00297 -0.00280 -2.99095 D45 -0.92642 -0.00001 0.00020 -0.00269 -0.00249 -0.92891 D46 1.18513 -0.00001 0.00020 -0.00298 -0.00278 1.18234 D47 1.03670 0.00001 0.00010 -0.00297 -0.00287 1.03383 D48 3.09843 0.00001 0.00012 -0.00269 -0.00257 3.09586 D49 -1.07320 0.00001 0.00012 -0.00298 -0.00286 -1.07606 D50 -1.00302 -0.00001 0.00011 -0.00296 -0.00286 -1.00587 D51 1.05871 0.00000 0.00013 -0.00268 -0.00255 1.05616 D52 -3.11292 -0.00001 0.00012 -0.00297 -0.00284 -3.11576 D53 1.13169 0.00000 0.00026 0.00183 0.00210 1.13379 D54 -2.01971 0.00000 0.00027 0.00221 0.00248 -2.01723 D55 -3.03145 0.00000 0.00031 0.00200 0.00231 -3.02914 D56 0.10033 0.00000 0.00032 0.00238 0.00270 0.10303 D57 -0.94400 0.00000 0.00030 0.00206 0.00235 -0.94165 D58 2.18778 0.00000 0.00031 0.00244 0.00274 2.19052 D59 3.13435 0.00000 0.00001 0.00041 0.00042 3.13476 D60 -0.00356 0.00000 0.00001 0.00043 0.00044 -0.00312 D61 0.00204 0.00000 0.00000 0.00005 0.00005 0.00209 D62 -3.13587 0.00000 0.00000 0.00008 0.00008 -3.13579 D63 -3.13309 0.00000 -0.00001 -0.00035 -0.00036 -3.13344 D64 0.00681 0.00000 -0.00002 -0.00047 -0.00049 0.00632 D65 -0.00100 0.00000 0.00000 0.00002 0.00002 -0.00098 D66 3.13890 0.00000 -0.00001 -0.00010 -0.00011 3.13879 D67 -0.00179 0.00000 0.00000 -0.00008 -0.00008 -0.00187 D68 -3.14105 0.00000 0.00001 0.00013 0.00014 -3.14092 D69 3.13617 0.00000 0.00000 -0.00011 -0.00011 3.13606 D70 -0.00309 0.00000 0.00001 0.00010 0.00011 -0.00298 D71 0.00042 0.00000 0.00000 0.00004 0.00004 0.00046 D72 -3.13984 0.00000 0.00001 0.00015 0.00016 -3.13968 D73 3.13968 0.00000 -0.00001 -0.00017 -0.00018 3.13950 D74 -0.00058 0.00000 0.00000 -0.00006 -0.00006 -0.00064 D75 0.00060 0.00000 0.00000 0.00003 0.00003 0.00063 D76 -3.14038 0.00000 0.00000 0.00002 0.00003 -3.14035 D77 3.14086 0.00000 -0.00001 -0.00008 -0.00009 3.14077 D78 -0.00013 0.00000 -0.00001 -0.00008 -0.00009 -0.00022 D79 -0.00030 0.00000 0.00000 -0.00006 -0.00006 -0.00036 D80 -3.14021 0.00000 0.00001 0.00006 0.00007 -3.14014 D81 3.14069 0.00000 0.00000 -0.00006 -0.00006 3.14063 D82 0.00078 0.00000 0.00000 0.00007 0.00007 0.00085 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009900 0.001800 NO RMS Displacement 0.002381 0.001200 NO Predicted change in Energy=-4.453199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383098 0.362358 -0.233943 2 6 0 1.579057 0.185583 0.342916 3 6 0 2.133189 0.342651 1.747856 4 1 0 2.993838 1.025697 1.627147 5 6 0 2.715804 -1.019210 2.207355 6 1 0 3.392130 -1.433742 1.448210 7 1 0 3.282284 -0.924957 3.140131 8 1 0 1.917345 -1.753283 2.365413 9 14 0 1.231271 1.208120 3.209186 10 6 0 -0.115876 0.146519 4.020765 11 1 0 -0.512018 0.646596 4.912834 12 1 0 -0.961490 -0.053384 3.355293 13 1 0 0.282996 -0.824752 4.336431 14 6 0 0.578025 2.924945 2.735495 15 1 0 0.210676 3.443000 3.629640 16 1 0 1.379720 3.541116 2.310777 17 1 0 -0.235794 2.896293 2.005505 18 6 0 2.591923 1.497990 4.508722 19 6 0 3.664208 2.369738 4.235913 20 6 0 4.671706 2.608418 5.171097 21 6 0 4.631506 1.977241 6.416073 22 6 0 3.580332 1.109996 6.714056 23 6 0 2.576942 0.876500 5.770451 24 1 0 1.768408 0.197043 6.029003 25 1 0 3.539949 0.614856 7.681296 26 1 0 5.413507 2.161761 7.148316 27 1 0 5.486061 3.287558 4.930549 28 1 0 3.717555 2.879160 3.274982 29 6 0 -0.948952 0.742760 0.345166 30 1 0 -1.291689 1.709219 -0.050836 31 1 0 -1.709411 0.003705 0.058767 32 1 0 -0.946991 0.808614 1.432268 33 1 0 0.349184 0.172376 -1.308166 34 1 0 2.366096 -0.133838 -0.347210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339528 0.000000 3 C 2.644000 1.518417 0.000000 4 H 3.274085 2.087257 1.105368 0.000000 5 C 3.648313 2.493963 1.550885 2.143732 0.000000 6 H 3.887144 2.670416 2.197793 2.497897 1.097978 7 H 4.631073 3.458134 2.205828 2.485432 1.095378 8 H 3.685988 2.822080 2.195656 3.070278 1.096077 9 Si 3.645525 3.063012 1.923013 2.375452 2.858059 10 C 4.289300 4.049802 3.203572 4.021527 3.558903 11 H 5.231762 5.046710 4.136011 4.819801 4.529168 12 H 3.855305 3.947899 3.509663 4.449217 3.971533 13 H 4.723089 4.318416 3.389213 4.255942 3.238724 14 C 3.927137 3.772347 3.172098 3.266761 4.517232 15 H 4.944427 4.825535 4.104794 4.195155 5.311297 16 H 4.192058 3.895100 3.333882 3.065952 4.753145 17 H 3.437874 3.661398 3.492785 3.751374 4.907529 18 C 5.353638 4.483553 3.027809 2.947554 3.412906 19 C 5.897022 4.926846 3.555774 3.010234 4.061955 20 C 7.256128 6.224623 4.826629 4.228455 5.076317 21 C 8.054783 7.029276 5.541274 5.149875 5.510167 22 C 7.684787 6.741740 5.229358 5.121302 5.058782 23 C 6.413270 5.561589 4.082056 4.166897 4.038396 24 H 6.416456 5.689250 4.299126 4.643779 4.120900 25 H 8.525284 7.607969 6.103997 6.092598 5.771777 26 H 9.112662 8.057403 6.575303 6.134227 6.466008 27 H 7.827452 6.777411 5.481219 4.715894 5.799858 28 H 5.455772 4.519463 3.358007 2.583497 4.164207 29 C 1.501476 2.588684 3.409871 4.155613 4.472441 30 H 2.156959 3.273789 4.102754 4.652802 5.348248 31 H 2.143106 3.305729 4.211114 5.062098 5.024472 32 H 2.178196 2.820598 3.131170 3.951612 4.166266 33 H 1.091421 2.058844 3.542731 4.042081 4.402234 34 H 2.047272 1.094410 2.161155 2.374166 2.726167 6 7 8 9 10 6 H 0.000000 7 H 1.770177 0.000000 8 H 1.765888 1.774646 0.000000 9 Si 3.840545 2.959973 3.154768 0.000000 10 C 4.628322 3.670295 3.237811 1.897488 0.000000 11 H 5.619057 4.473140 4.260350 2.501356 1.096720 12 H 4.949380 4.337690 3.486720 2.533958 1.094476 13 H 4.287121 3.230620 2.723633 2.510473 1.096408 14 C 5.345506 4.722128 4.880221 1.896998 3.138960 15 H 6.217950 5.362224 5.613586 2.492606 3.335627 16 H 5.435349 4.924772 5.321906 2.504405 4.084624 17 H 5.676408 5.316597 5.136546 2.539893 3.411291 18 C 4.313017 2.867109 3.952165 1.903731 3.065412 19 C 4.723534 3.493081 4.852793 2.884910 4.390675 20 C 5.642363 4.305816 5.872206 4.200776 5.505011 21 C 6.152278 4.579842 6.139326 4.736799 5.623760 22 C 5.851082 4.123446 5.465765 4.220406 4.673763 23 C 4.968250 3.265170 4.352598 2.912195 3.293257 24 H 5.126363 3.449099 4.153052 3.043379 2.754288 25 H 6.562771 4.802040 6.041485 5.067713 5.194602 26 H 7.035965 5.489579 7.101188 5.823853 6.664597 27 H 6.229117 5.080109 6.687730 5.038888 6.486565 28 H 4.695117 3.831312 5.052485 2.996383 4.766415 29 C 4.979846 5.338209 4.304334 3.629400 3.815697 30 H 5.836395 6.167851 5.303309 4.152610 4.516913 31 H 5.479282 5.939212 4.643381 4.474748 4.272842 32 H 4.884300 4.879430 3.954554 2.839344 2.798114 33 H 4.408713 5.440089 4.434239 4.717766 5.349248 34 H 2.442546 3.691452 3.190973 3.966943 5.031698 11 12 13 14 15 11 H 0.000000 12 H 1.765766 0.000000 13 H 1.768941 1.762494 0.000000 14 C 3.334647 3.409501 4.087819 0.000000 15 H 3.160499 3.697829 4.326487 1.096733 0.000000 16 H 4.327542 4.415055 4.936282 1.096707 1.765132 17 H 3.686461 3.324027 4.421372 1.093621 1.770887 18 C 3.243860 4.045232 3.279628 3.039131 3.197841 19 C 4.568184 5.295668 4.652684 3.476210 3.666926 20 C 5.548553 6.489625 5.634190 4.773947 4.793058 21 C 5.521429 6.691294 5.575448 5.556573 5.427374 22 C 4.495161 5.767399 4.502086 5.304416 5.129436 23 C 3.214038 4.383854 3.195756 4.171661 4.095023 24 H 2.578425 3.829332 2.472916 4.439105 4.326628 25 H 4.907528 6.278838 4.885523 6.210511 5.958051 26 H 6.511908 7.741736 6.568721 6.590699 6.410312 27 H 6.553773 7.430628 6.658525 5.388744 5.435642 28 H 5.055313 5.522656 5.161573 3.185874 3.569579 29 C 4.589526 3.113659 4.461500 3.578723 4.407245 30 H 5.135667 3.849353 5.305540 3.568958 4.336935 31 H 5.040737 3.380789 4.791079 4.575028 5.316636 32 H 3.511381 2.107434 3.551748 2.915979 3.620585 33 H 6.298206 4.849401 5.732375 4.896958 5.924365 34 H 6.046543 4.978738 5.172346 4.696426 5.766710 16 17 18 19 20 16 H 0.000000 17 H 1.766033 0.000000 18 C 3.236474 4.027074 0.000000 19 C 3.208919 4.523494 1.408604 0.000000 20 C 4.459656 5.846999 2.448936 1.395202 0.000000 21 C 5.465645 6.632373 2.833296 2.417192 1.396412 22 C 5.490164 6.318554 2.447650 2.781218 2.411864 23 C 4.528009 5.115258 1.406568 2.401398 2.783307 24 H 5.015886 5.243216 2.163768 3.395561 3.870384 25 H 6.486298 7.188587 3.426938 3.868554 3.399449 26 H 6.447933 7.674805 3.920380 3.403731 2.158510 27 H 4.877452 6.438058 3.428779 2.155008 1.087322 28 H 2.614068 4.152209 2.167209 1.088919 2.139850 29 C 4.137286 2.811232 5.517551 6.250298 7.639508 30 H 4.008676 2.598576 5.993048 6.585850 7.977419 31 H 5.208412 3.785287 6.366825 7.205723 8.581323 32 H 3.694852 2.278773 4.739591 5.617891 6.984834 33 H 5.050462 4.329243 6.373643 6.823094 8.160843 34 H 4.641456 4.635385 5.127762 5.381265 6.579326 21 22 23 24 25 21 C 0.000000 22 C 1.394946 0.000000 23 C 2.418614 1.397033 0.000000 24 H 3.393561 2.141460 1.087308 0.000000 25 H 2.156009 1.087358 2.155729 2.458251 0.000000 26 H 1.087084 2.157619 3.405364 4.289490 2.487408 27 H 2.157307 3.399187 3.870608 4.957704 4.300847 28 H 3.393408 3.869884 3.396912 4.310169 4.957239 29 C 8.337948 7.823812 6.471749 6.323595 8.601477 30 H 8.773653 8.358195 7.038971 6.972468 9.183040 31 H 9.193335 8.573105 7.194298 6.912042 9.275357 32 H 7.571238 6.963101 5.589504 5.373769 7.695488 33 H 9.014416 8.699167 7.454228 7.473209 9.549199 34 H 7.438464 7.272068 6.204113 6.412707 8.148336 26 27 28 29 30 26 H 0.000000 27 H 2.488206 0.000000 28 H 4.288779 2.456685 0.000000 29 C 9.422170 8.301273 5.909680 0.000000 30 H 9.848463 8.558227 6.125549 1.099240 0.000000 31 H 10.278855 9.289390 6.932838 1.098419 1.759341 32 H 8.657953 7.730931 5.425934 1.089096 1.769040 33 H 10.055700 8.661030 6.299036 2.178073 2.575894 34 H 8.410672 7.021031 4.901518 3.498193 4.106591 31 32 33 34 31 H 0.000000 32 H 1.765125 0.000000 33 H 2.476846 3.097555 0.000000 34 H 4.097986 3.877023 2.255025 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1822138 0.3345981 0.3240908 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7901540990 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000077 -0.000053 -0.000238 Rot= 1.000000 0.000012 0.000010 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) = -796.928913933 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 -0.000575336 -0.002330934 0.000491333 2 6 0.001151730 0.003473928 -0.000841778 3 6 -0.001890570 0.000538709 0.000675218 4 1 0.001289829 -0.001679363 -0.000323399 5 6 -0.000005793 -0.000005552 0.000004219 6 1 -0.000007470 0.000002300 -0.000003524 7 1 0.000000235 0.000001134 -0.000000226 8 1 -0.000004985 -0.000001049 -0.000003282 9 14 0.000003000 0.000001650 0.000000302 10 6 -0.000001178 -0.000010898 0.000008348 11 1 0.000005023 0.000005018 0.000003185 12 1 -0.000000985 0.000000829 0.000008126 13 1 0.000001569 0.000005144 -0.000000119 14 6 0.000012321 -0.000009963 0.000003406 15 1 0.000001912 0.000005101 0.000003006 16 1 -0.000001852 0.000000685 0.000002317 17 1 -0.000000468 0.000006066 0.000003173 18 6 0.000007716 -0.000006676 -0.000003331 19 6 0.000003269 0.000000861 -0.000003564 20 6 0.000002627 0.000001252 -0.000007668 21 6 0.000010336 -0.000005332 -0.000006208 22 6 0.000006104 -0.000001942 -0.000002525 23 6 0.000005423 0.000000273 -0.000002334 24 1 0.000007023 -0.000000752 0.000002354 25 1 0.000008683 -0.000002463 -0.000004131 26 1 0.000009579 -0.000002989 -0.000008701 27 1 0.000007099 -0.000003556 -0.000009178 28 1 0.000006298 -0.000004066 -0.000004779 29 6 -0.000011417 0.000012540 0.000003700 30 1 -0.000004171 0.000002687 0.000006205 31 1 -0.000008041 0.000000872 0.000008788 32 1 -0.000009254 0.000001761 -0.000004599 33 1 -0.000012524 0.000004158 0.000004211 34 1 -0.000005736 0.000000569 0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473928 RMS 0.000533400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676312 RMS 0.000203433 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= -3.82D-07 DEPred=-4.45D-07 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.41D-02 DXMaxT set to 7.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00040 0.00073 0.00172 0.00217 0.00285 Eigenvalues --- 0.00531 0.01268 0.01556 0.02007 0.02028 Eigenvalues --- 0.02074 0.02138 0.02166 0.02273 0.02300 Eigenvalues --- 0.02389 0.02394 0.02510 0.02772 0.02941 Eigenvalues --- 0.03243 0.03512 0.03800 0.04376 0.04753 Eigenvalues --- 0.04948 0.05172 0.05384 0.05413 0.05972 Eigenvalues --- 0.06788 0.07022 0.07968 0.10180 0.11414 Eigenvalues --- 0.12475 0.12839 0.12895 0.13474 0.13603 Eigenvalues --- 0.13861 0.14190 0.14742 0.14943 0.15252 Eigenvalues --- 0.15563 0.15661 0.15913 0.15992 0.16076 Eigenvalues --- 0.16145 0.16356 0.16491 0.16551 0.16882 Eigenvalues --- 0.17384 0.18626 0.18946 0.19791 0.20002 Eigenvalues --- 0.20308 0.21904 0.21993 0.23196 0.27539 Eigenvalues --- 0.30075 0.32588 0.33627 0.33729 0.33841 Eigenvalues --- 0.33899 0.33973 0.34036 0.34068 0.34160 Eigenvalues --- 0.34349 0.34385 0.34492 0.34572 0.34648 Eigenvalues --- 0.34783 0.34900 0.35091 0.35129 0.35134 Eigenvalues --- 0.35159 0.35214 0.36259 0.41476 0.41625 Eigenvalues --- 0.45491 0.45729 0.46625 0.47573 0.61469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.43339367D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87671 0.12727 -0.00398 Iteration 1 RMS(Cart)= 0.00112208 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 0.00000 0.00000 0.00000 0.00000 2.53134 R2 2.83738 0.00001 0.00000 0.00002 0.00002 2.83740 R3 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R4 2.86939 0.00000 -0.00001 -0.00002 -0.00003 2.86936 R5 2.06814 0.00000 0.00001 -0.00001 0.00000 2.06814 R6 2.08884 0.00000 0.00001 -0.00001 0.00000 2.08884 R7 2.93075 0.00000 0.00001 0.00004 0.00005 2.93079 R8 3.63397 -0.00001 -0.00001 -0.00009 -0.00010 3.63387 R9 2.07488 0.00000 0.00000 -0.00001 -0.00001 2.07487 R10 2.06996 0.00000 0.00000 0.00001 0.00001 2.06997 R11 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R12 3.58573 0.00001 0.00000 0.00000 0.00000 3.58573 R13 3.58481 -0.00001 0.00001 -0.00004 -0.00003 3.58478 R14 3.59753 0.00000 0.00000 0.00001 0.00002 3.59755 R15 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R16 2.06826 0.00000 0.00001 -0.00001 0.00000 2.06826 R17 2.07191 0.00000 0.00000 -0.00001 -0.00001 2.07190 R18 2.07252 0.00000 0.00000 0.00001 0.00001 2.07253 R19 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R20 2.06664 0.00000 -0.00001 0.00002 0.00001 2.06665 R21 2.66188 0.00000 0.00000 0.00001 0.00001 2.66188 R22 2.65803 0.00000 0.00000 0.00000 0.00000 2.65802 R23 2.63655 0.00000 0.00000 -0.00001 -0.00001 2.63654 R24 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63884 0.00000 0.00000 0.00001 0.00001 2.63884 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63607 0.00000 0.00000 0.00000 0.00000 2.63606 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64001 0.00000 0.00000 0.00001 0.00000 2.64001 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R32 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 R33 2.07571 0.00000 0.00000 0.00000 0.00001 2.07572 R34 2.05809 -0.00001 -0.00001 0.00000 -0.00001 2.05808 A1 2.29084 0.00003 0.00004 0.00009 0.00014 2.29097 A2 2.01377 -0.00001 -0.00002 -0.00003 -0.00005 2.01373 A3 1.97812 -0.00002 -0.00003 -0.00006 -0.00008 1.97803 A4 2.36120 0.00005 0.00007 0.00008 0.00014 2.36134 A5 1.99218 -0.00001 -0.00002 -0.00004 -0.00005 1.99213 A6 1.92966 -0.00003 -0.00005 -0.00004 -0.00009 1.92958 A7 1.82040 -0.00001 0.00002 0.00004 0.00006 1.82046 A8 1.89695 -0.00020 -0.00007 0.00002 -0.00005 1.89690 A9 2.18771 0.00020 0.00008 0.00001 0.00009 2.18780 A10 1.85717 -0.00060 -0.00003 0.00000 -0.00003 1.85714 A11 1.74168 0.00052 0.00004 0.00012 0.00017 1.74185 A12 1.92436 -0.00001 -0.00004 -0.00016 -0.00020 1.92416 A13 1.93700 0.00000 0.00000 -0.00003 -0.00003 1.93697 A14 1.95090 0.00000 0.00002 -0.00003 -0.00001 1.95089 A15 1.93603 0.00000 -0.00001 0.00000 -0.00001 1.93601 A16 1.87832 0.00000 -0.00001 0.00002 0.00001 1.87833 A17 1.87085 0.00000 -0.00001 0.00001 0.00001 1.87086 A18 1.88763 0.00000 0.00001 0.00003 0.00004 1.88767 A19 1.98910 0.00000 -0.00006 -0.00005 -0.00011 1.98899 A20 1.95958 0.00000 0.00005 -0.00009 -0.00004 1.95955 A21 1.82559 0.00000 0.00003 -0.00004 0.00000 1.82559 A22 1.94836 0.00001 0.00002 0.00014 0.00015 1.94852 A23 1.87617 0.00000 0.00003 0.00002 0.00005 1.87622 A24 1.85332 0.00000 -0.00008 0.00002 -0.00006 1.85326 A25 1.92755 0.00000 0.00003 -0.00001 0.00002 1.92757 A26 1.97214 0.00001 0.00001 0.00002 0.00003 1.97217 A27 1.93958 0.00000 -0.00002 -0.00007 -0.00010 1.93948 A28 1.87421 0.00000 0.00001 0.00000 0.00000 1.87421 A29 1.87670 0.00000 0.00000 0.00004 0.00004 1.87674 A30 1.86956 0.00000 -0.00003 0.00004 0.00001 1.86956 A31 1.91693 0.00000 -0.00005 0.00013 0.00008 1.91701 A32 1.93205 0.00000 -0.00001 -0.00011 -0.00012 1.93193 A33 1.98146 0.00000 0.00006 0.00003 0.00009 1.98155 A34 1.87045 0.00000 0.00000 -0.00006 -0.00006 1.87039 A35 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A36 1.87569 0.00000 0.00000 0.00000 0.00001 1.87570 A37 2.10146 0.00000 -0.00004 0.00000 -0.00004 2.10142 A38 2.13820 0.00000 0.00005 0.00000 0.00004 2.13824 A39 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 A40 2.12440 0.00000 0.00001 0.00000 0.00000 2.12441 A41 2.09177 0.00000 0.00000 0.00002 0.00002 2.09179 A42 2.06700 0.00000 -0.00001 -0.00001 -0.00002 2.06698 A43 2.09380 0.00000 0.00000 0.00000 0.00000 2.09379 A44 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A45 2.09569 0.00000 0.00001 0.00000 0.00000 2.09569 A46 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A47 2.09799 0.00000 0.00000 -0.00001 0.00000 2.09798 A48 2.09869 0.00000 0.00000 0.00001 0.00000 2.09870 A49 2.09538 0.00000 0.00001 0.00000 0.00000 2.09538 A50 2.09567 0.00000 0.00000 0.00001 0.00001 2.09568 A51 2.09213 0.00000 -0.00001 0.00000 -0.00001 2.09212 A52 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A53 2.09132 0.00000 0.00001 0.00002 0.00002 2.09134 A54 2.06908 0.00000 -0.00001 -0.00001 -0.00002 2.06905 A55 1.93951 0.00000 -0.00002 -0.00005 -0.00007 1.93944 A56 1.92109 0.00000 0.00001 0.00000 0.00001 1.92110 A57 1.98090 0.00001 0.00002 0.00006 0.00009 1.98099 A58 1.85643 0.00000 0.00000 0.00000 0.00000 1.85644 A59 1.88283 0.00000 -0.00002 -0.00001 -0.00002 1.88280 A60 1.87779 0.00000 0.00001 -0.00002 -0.00001 1.87778 D1 -0.06161 0.00044 0.00007 0.00048 0.00056 -0.06105 D2 3.10057 -0.00043 0.00002 0.00028 0.00030 3.10087 D3 3.11535 0.00044 0.00004 0.00018 0.00022 3.11556 D4 -0.00566 -0.00044 -0.00002 -0.00002 -0.00004 -0.00570 D5 2.03169 0.00000 0.00022 -0.00009 0.00013 2.03182 D6 -2.19959 0.00000 0.00021 -0.00012 0.00010 -2.19949 D7 -0.09400 0.00000 0.00025 -0.00009 0.00015 -0.09385 D8 -1.14470 0.00000 0.00026 0.00021 0.00046 -1.14424 D9 0.90721 0.00000 0.00025 0.00018 0.00043 0.90764 D10 3.01280 0.00000 0.00028 0.00021 0.00049 3.01329 D11 -2.18166 -0.00168 0.00000 0.00000 0.00000 -2.18166 D12 2.12579 -0.00090 0.00005 -0.00002 0.00003 2.12582 D13 -0.20375 -0.00086 0.00012 0.00021 0.00033 -0.20342 D14 0.93987 -0.00083 0.00006 0.00019 0.00025 0.94012 D15 -1.03586 -0.00005 0.00011 0.00017 0.00028 -1.03558 D16 2.91778 -0.00001 0.00018 0.00040 0.00058 2.91836 D17 0.87238 -0.00016 -0.00003 0.00033 0.00029 0.87267 D18 2.96948 -0.00016 -0.00003 0.00031 0.00028 2.96976 D19 -1.20543 -0.00016 -0.00002 0.00033 0.00032 -1.20511 D20 -1.07898 0.00023 -0.00001 0.00027 0.00026 -1.07872 D21 1.01812 0.00023 -0.00001 0.00026 0.00025 1.01837 D22 3.12640 0.00023 0.00001 0.00028 0.00028 3.12669 D23 -2.95200 -0.00007 -0.00003 0.00020 0.00017 -2.95183 D24 -0.85490 -0.00007 -0.00003 0.00019 0.00016 -0.85475 D25 1.25338 -0.00007 -0.00001 0.00021 0.00019 1.25357 D26 1.35964 -0.00021 0.00000 -0.00052 -0.00051 1.35912 D27 -0.87746 -0.00022 -0.00002 -0.00059 -0.00060 -0.87806 D28 -2.87950 -0.00022 0.00003 -0.00055 -0.00052 -2.88002 D29 -2.90857 0.00033 0.00011 -0.00035 -0.00024 -2.90881 D30 1.13752 0.00032 0.00009 -0.00042 -0.00033 1.13719 D31 -0.86452 0.00033 0.00014 -0.00038 -0.00024 -0.86477 D32 -0.95958 -0.00011 0.00008 -0.00035 -0.00026 -0.95984 D33 3.08651 -0.00011 0.00006 -0.00042 -0.00035 3.08616 D34 1.08447 -0.00011 0.00011 -0.00038 -0.00026 1.08420 D35 3.02959 0.00000 0.00038 0.00039 0.00077 3.03035 D36 -1.15395 0.00000 0.00042 0.00039 0.00081 -1.15314 D37 0.94832 0.00000 0.00037 0.00040 0.00077 0.94908 D38 -1.01078 0.00000 0.00041 0.00035 0.00076 -1.01002 D39 1.08887 0.00000 0.00045 0.00035 0.00080 1.08967 D40 -3.09206 0.00000 0.00041 0.00035 0.00076 -3.09129 D41 1.01502 0.00000 0.00035 0.00045 0.00080 1.01582 D42 3.11467 0.00000 0.00039 0.00045 0.00084 3.11551 D43 -1.06625 0.00000 0.00035 0.00046 0.00080 -1.06545 D44 -2.99095 0.00000 0.00032 -0.00190 -0.00158 -2.99254 D45 -0.92891 0.00000 0.00028 -0.00196 -0.00168 -0.93060 D46 1.18234 0.00000 0.00031 -0.00201 -0.00170 1.18064 D47 1.03383 0.00000 0.00034 -0.00188 -0.00154 1.03229 D48 3.09586 0.00000 0.00030 -0.00193 -0.00163 3.09423 D49 -1.07606 0.00000 0.00034 -0.00199 -0.00165 -1.07771 D50 -1.00587 0.00000 0.00034 -0.00198 -0.00164 -1.00751 D51 1.05616 0.00000 0.00030 -0.00203 -0.00174 1.05443 D52 -3.11576 0.00000 0.00033 -0.00209 -0.00176 -3.11752 D53 1.13379 0.00000 -0.00030 -0.00115 -0.00145 1.13234 D54 -2.01723 0.00000 -0.00035 -0.00130 -0.00165 -2.01888 D55 -3.02914 0.00000 -0.00033 -0.00122 -0.00155 -3.03069 D56 0.10303 0.00000 -0.00038 -0.00137 -0.00175 0.10128 D57 -0.94165 0.00000 -0.00033 -0.00105 -0.00138 -0.94303 D58 2.19052 0.00000 -0.00038 -0.00120 -0.00158 2.18894 D59 3.13476 0.00000 -0.00005 -0.00015 -0.00020 3.13456 D60 -0.00312 0.00000 -0.00006 -0.00021 -0.00027 -0.00339 D61 0.00209 0.00000 -0.00001 -0.00001 -0.00001 0.00208 D62 -3.13579 0.00000 -0.00001 -0.00007 -0.00008 -3.13587 D63 -3.13344 0.00000 0.00005 0.00016 0.00020 -3.13324 D64 0.00632 0.00000 0.00006 0.00015 0.00021 0.00653 D65 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D66 3.13879 0.00000 0.00001 0.00000 0.00002 3.13880 D67 -0.00187 0.00000 0.00001 0.00001 0.00002 -0.00185 D68 -3.14092 0.00000 -0.00002 0.00000 -0.00002 -3.14094 D69 3.13606 0.00000 0.00001 0.00007 0.00009 3.13615 D70 -0.00298 0.00000 -0.00001 0.00005 0.00004 -0.00294 D71 0.00046 0.00000 0.00000 -0.00002 -0.00003 0.00043 D72 -3.13968 0.00000 -0.00002 0.00002 0.00000 -3.13968 D73 3.13950 0.00000 0.00002 0.00000 0.00002 3.13952 D74 -0.00064 0.00000 0.00001 0.00004 0.00004 -0.00059 D75 0.00063 0.00000 0.00000 0.00003 0.00002 0.00066 D76 -3.14035 0.00000 0.00000 0.00001 0.00000 -3.14035 D77 3.14077 0.00000 0.00001 -0.00001 0.00000 3.14077 D78 -0.00022 0.00000 0.00001 -0.00003 -0.00002 -0.00024 D79 -0.00036 0.00000 0.00001 -0.00002 -0.00001 -0.00037 D80 -3.14014 0.00000 -0.00001 -0.00001 -0.00002 -3.14017 D81 3.14063 0.00000 0.00001 0.00000 0.00000 3.14064 D82 0.00085 0.00000 -0.00001 0.00001 0.00000 0.00084 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004607 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-3.337573D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382720 0.362174 -0.233923 2 6 0 1.578778 0.185850 0.342867 3 6 0 2.133158 0.343208 1.747659 4 1 0 2.993599 1.026484 1.626767 5 6 0 2.716283 -1.018487 2.207085 6 1 0 3.392779 -1.432680 1.447911 7 1 0 3.282712 -0.924071 3.139880 8 1 0 1.918090 -1.752871 2.365042 9 14 0 1.231248 1.208048 3.209298 10 6 0 -0.115591 0.145806 4.020548 11 1 0 -0.512367 0.645788 4.912387 12 1 0 -0.960836 -0.054745 3.354804 13 1 0 0.283816 -0.825146 4.336489 14 6 0 0.577817 2.924943 2.736177 15 1 0 0.208941 3.442118 3.630210 16 1 0 1.379905 3.541809 2.313214 17 1 0 -0.234900 2.896616 2.004942 18 6 0 2.591982 1.497762 4.508795 19 6 0 3.664990 2.368453 4.235425 20 6 0 4.672465 2.607223 5.170602 21 6 0 4.631535 1.977184 6.416135 22 6 0 3.579639 1.111010 6.714681 23 6 0 2.576270 0.877417 5.771076 24 1 0 1.767187 0.198790 6.030087 25 1 0 3.538676 0.616761 7.682353 26 1 0 5.413521 2.161778 7.148373 27 1 0 5.487396 3.285512 4.929601 28 1 0 3.718977 2.876925 3.274025 29 6 0 -0.949364 0.742834 0.344963 30 1 0 -1.292193 1.708942 -0.051810 31 1 0 -1.709752 0.003471 0.059150 32 1 0 -0.947443 0.809571 1.432004 33 1 0 0.348783 0.171824 -1.308080 34 1 0 2.365767 -0.133657 -0.347276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339527 0.000000 3 C 2.644062 1.518400 0.000000 4 H 3.274166 2.087290 1.105368 0.000000 5 C 3.648323 2.493923 1.550910 2.143731 0.000000 6 H 3.887226 2.670460 2.197788 2.497764 1.097975 7 H 4.631083 3.458120 2.205844 2.485510 1.095382 8 H 3.685837 2.821872 2.195669 3.070274 1.096076 9 Si 3.645720 3.063020 1.922960 2.375552 2.857835 10 C 4.289015 4.049422 3.203414 4.021547 3.558614 11 H 5.231264 5.046280 4.135923 4.819961 4.529090 12 H 3.854598 3.947061 3.509142 4.448901 3.970801 13 H 4.723153 4.318339 3.389271 4.256060 3.238617 14 C 3.927766 3.772597 3.172004 3.266640 4.517037 15 H 4.944470 4.825594 4.104857 4.195639 5.311219 16 H 4.194326 3.896701 3.334410 3.066280 4.753259 17 H 3.437641 3.660625 3.491961 3.750149 4.906973 18 C 5.353856 4.483597 3.027769 2.947793 3.412452 19 C 5.896908 4.926261 3.554871 3.009443 4.060243 20 C 7.256105 6.224224 4.826011 4.228013 5.074924 21 C 8.055058 7.029422 5.541338 5.150215 5.509840 22 C 7.685321 6.742357 5.230022 5.122252 5.059503 23 C 6.413825 5.562257 4.082843 4.167935 4.039318 24 H 6.417263 5.690354 4.300462 4.645254 4.122850 25 H 8.525978 7.608872 6.104989 6.093858 5.773121 26 H 9.112948 8.057571 6.575384 6.134578 6.465718 27 H 7.827235 6.776675 5.480221 4.714971 5.797894 28 H 5.455299 4.518188 3.356239 2.581427 4.161490 29 C 1.501486 2.588772 3.410162 4.155772 4.472887 30 H 2.156915 3.273844 4.103212 4.653104 5.348772 31 H 2.143129 3.305782 4.211229 5.062162 5.024720 32 H 2.178259 2.820823 3.131651 3.951809 4.167186 33 H 1.091420 2.058813 3.542727 4.042131 4.402077 34 H 2.047236 1.094410 2.161079 2.374226 2.725903 6 7 8 9 10 6 H 0.000000 7 H 1.770186 0.000000 8 H 1.765888 1.774677 0.000000 9 Si 3.840332 2.959604 3.154610 0.000000 10 C 4.628038 3.669969 3.237519 1.897488 0.000000 11 H 5.618967 4.473127 4.260241 2.501369 1.096718 12 H 4.948627 4.337006 3.485897 2.533980 1.094475 13 H 4.287031 3.230331 2.723624 2.510392 1.096400 14 C 5.345327 4.721689 4.880166 1.896982 3.139112 15 H 6.217951 5.362098 5.613355 2.492658 3.335169 16 H 5.435619 4.924239 5.322214 2.504296 4.084645 17 H 5.675663 5.315951 5.136416 2.539946 3.412309 18 C 4.312514 2.866411 3.951762 1.903739 3.065472 19 C 4.721541 3.490998 4.851320 2.884887 4.390799 20 C 5.640642 4.304101 5.870960 4.200759 5.505150 21 C 6.151824 4.579351 6.139010 4.736805 5.623876 22 C 5.851850 4.124188 5.466436 4.220435 4.673831 23 C 4.969204 3.266131 4.353468 2.912234 3.293284 24 H 5.128409 3.451222 4.155034 3.043465 2.754252 25 H 6.564279 4.803514 6.042785 5.067747 5.194639 26 H 7.035538 5.489155 7.100899 5.823857 6.664721 27 H 6.226631 5.077827 6.685972 5.038858 6.486724 28 H 4.691886 3.828302 5.050194 2.996354 4.766573 29 C 4.980318 5.338596 4.304829 3.629864 3.815959 30 H 5.836773 6.168419 5.303889 4.153730 4.517951 31 H 5.479691 5.939354 4.643610 4.474809 4.272503 32 H 4.885230 4.880222 3.955749 2.839763 2.798771 33 H 4.408609 5.439970 4.433847 4.717966 5.348887 34 H 2.442317 3.691314 3.190445 3.966929 5.031215 11 12 13 14 15 11 H 0.000000 12 H 1.765767 0.000000 13 H 1.768958 1.762493 0.000000 14 C 3.334507 3.410087 4.087860 0.000000 15 H 3.159703 3.697604 4.325965 1.096738 0.000000 16 H 4.327046 4.415787 4.936126 1.096707 1.765099 17 H 3.687336 3.325604 4.422295 1.093625 1.770893 18 C 3.244339 4.045304 3.279211 3.039059 3.198642 19 C 4.569044 5.295814 4.652056 3.476789 3.669239 20 C 5.549449 6.489782 5.633573 4.774256 4.795092 21 C 5.522101 6.691419 5.575001 5.556345 5.428328 22 C 4.495466 5.767467 4.501883 5.303752 5.129291 23 C 3.214138 4.383881 3.195639 4.170946 4.094538 24 H 2.577873 3.829298 2.473279 4.438057 4.325125 25 H 4.907597 6.278870 4.885490 6.209593 5.957317 26 H 6.512604 7.741871 6.568278 6.590442 6.411271 27 H 6.554815 7.430814 6.657818 5.389350 5.438293 28 H 5.056331 5.522850 5.160862 3.187236 3.573047 29 C 4.589308 3.113745 4.462239 3.579356 4.406888 30 H 5.136309 3.850378 5.306842 3.570500 4.337577 31 H 5.039861 3.380177 4.791299 4.575417 5.315839 32 H 3.511293 2.108170 3.553073 2.915833 3.619342 33 H 6.297653 4.848600 5.732306 4.897768 5.924617 34 H 6.046094 4.977742 5.172072 4.696753 5.767015 16 17 18 19 20 16 H 0.000000 17 H 1.766041 0.000000 18 C 3.235403 4.027075 0.000000 19 C 3.208313 4.523622 1.408609 0.000000 20 C 4.458595 5.846998 2.448939 1.395196 0.000000 21 C 5.463983 6.632207 2.833296 2.417187 1.396415 22 C 5.488217 6.318286 2.447648 2.781215 2.411867 23 C 4.526265 5.115037 1.406566 2.401400 2.783312 24 H 5.014070 5.242938 2.163780 3.395571 3.870388 25 H 6.484122 7.188227 3.426932 3.868551 3.399456 26 H 6.446185 7.674603 3.920379 3.403724 2.158509 27 H 4.876746 6.438132 3.428783 2.155004 1.087323 28 H 2.614668 4.152602 2.167225 1.088921 2.139833 29 C 4.139296 2.811543 5.518020 6.250648 7.639876 30 H 4.011589 2.599744 5.994208 6.587033 7.978574 31 H 5.210242 3.785708 6.366880 7.205711 8.581326 32 H 3.695701 2.278538 4.740019 5.618169 6.985130 33 H 5.053096 4.329122 6.373860 6.822965 8.160804 34 H 4.643187 4.634540 5.127780 5.380492 6.578774 21 22 23 24 25 21 C 0.000000 22 C 1.394945 0.000000 23 C 2.418616 1.397035 0.000000 24 H 3.393554 2.141447 1.087307 0.000000 25 H 2.156014 1.087358 2.155724 2.458222 0.000000 26 H 1.087083 2.157620 3.405366 4.289480 2.487419 27 H 2.157314 3.399192 3.870614 4.957709 4.300858 28 H 3.393398 3.869882 3.396921 4.310194 4.957237 29 C 8.338416 7.824368 6.472319 6.324260 8.602075 30 H 8.774783 8.359287 7.040060 6.973509 9.184085 31 H 9.193406 8.573237 7.194433 6.912260 9.275523 32 H 7.571649 6.963621 5.590054 5.374442 7.696057 33 H 9.014698 8.699724 7.454798 7.474041 9.549935 34 H 7.438621 7.272821 6.204903 6.414014 8.149465 26 27 28 29 30 26 H 0.000000 27 H 2.488209 0.000000 28 H 4.288763 2.456660 0.000000 29 C 9.422638 8.301567 5.909921 0.000000 30 H 9.849583 8.559373 6.126760 1.099239 0.000000 31 H 10.278929 9.289350 6.932767 1.098424 1.759346 32 H 8.658360 7.731147 5.426092 1.089090 1.769018 33 H 10.055997 8.660777 6.298529 2.178024 2.575606 34 H 8.410861 7.020023 4.899858 3.498218 4.106476 31 32 33 34 31 H 0.000000 32 H 1.765117 0.000000 33 H 2.476940 3.097577 0.000000 34 H 4.098030 3.877226 2.254925 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1823245 0.3346031 0.3240536 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7867766350 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000147 0.000081 0.000073 Rot= 1.000000 -0.000002 -0.000006 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) = -796.928913966 A.U. after 7 cycles NFock= 7 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 -0.000578078 -0.002308310 0.000489680 2 6 0.001154707 0.003456245 -0.000846442 3 6 -0.001885031 0.000528733 0.000688675 4 1 0.001284851 -0.001676803 -0.000323463 5 6 -0.000002114 -0.000001197 -0.000006092 6 1 -0.000005820 -0.000001869 -0.000003680 7 1 -0.000002289 -0.000002335 -0.000005025 8 1 -0.000004041 -0.000000288 -0.000000027 9 14 0.000000040 0.000001738 -0.000001825 10 6 -0.000000093 0.000000454 0.000004633 11 1 0.000004047 0.000001911 0.000005311 12 1 0.000000154 0.000003191 0.000005160 13 1 0.000001878 0.000002196 0.000003250 14 6 0.000003182 -0.000001243 0.000003951 15 1 0.000002804 0.000001907 0.000003151 16 1 -0.000000089 -0.000000439 0.000000653 17 1 -0.000000085 0.000004450 0.000004057 18 6 0.000004073 0.000000573 -0.000002661 19 6 0.000002520 -0.000000942 -0.000003365 20 6 0.000006182 -0.000002687 -0.000005290 21 6 0.000008354 -0.000002473 -0.000005739 22 6 0.000008107 -0.000002219 -0.000004012 23 6 0.000005572 0.000000787 -0.000002028 24 1 0.000005274 -0.000000944 -0.000000054 25 1 0.000009751 -0.000001935 -0.000004060 26 1 0.000010155 -0.000003541 -0.000008095 27 1 0.000006448 -0.000003854 -0.000008393 28 1 0.000003542 -0.000002181 -0.000004549 29 6 -0.000009134 0.000003116 0.000005354 30 1 -0.000004609 0.000002993 0.000006042 31 1 -0.000006990 0.000003146 0.000008137 32 1 -0.000004596 0.000000930 0.000005392 33 1 -0.000011468 0.000002432 0.000003013 34 1 -0.000007200 -0.000001543 -0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456245 RMS 0.000531127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671359 RMS 0.000202727 Search for a local minimum. Step number 5 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 5 DE= -3.32D-08 DEPred=-3.34D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 7.02D-03 DXMaxT set to 7.47D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00037 0.00073 0.00172 0.00220 0.00288 Eigenvalues --- 0.00549 0.01258 0.01557 0.02005 0.02032 Eigenvalues --- 0.02073 0.02138 0.02165 0.02272 0.02301 Eigenvalues --- 0.02390 0.02396 0.02510 0.02777 0.02914 Eigenvalues --- 0.03291 0.03515 0.03799 0.04483 0.04755 Eigenvalues --- 0.04946 0.05165 0.05382 0.05414 0.05951 Eigenvalues --- 0.06786 0.07022 0.07922 0.10177 0.11405 Eigenvalues --- 0.12419 0.12886 0.13077 0.13475 0.13607 Eigenvalues --- 0.13983 0.14201 0.14743 0.14950 0.15273 Eigenvalues --- 0.15467 0.15673 0.15925 0.15986 0.16071 Eigenvalues --- 0.16207 0.16357 0.16541 0.16565 0.16887 Eigenvalues --- 0.17287 0.18628 0.19238 0.19758 0.20157 Eigenvalues --- 0.20378 0.21903 0.21999 0.23206 0.27516 Eigenvalues --- 0.29978 0.32562 0.33628 0.33719 0.33827 Eigenvalues --- 0.33894 0.33977 0.34036 0.34068 0.34151 Eigenvalues --- 0.34361 0.34398 0.34513 0.34573 0.34653 Eigenvalues --- 0.34788 0.34897 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35216 0.36248 0.41473 0.41628 Eigenvalues --- 0.45480 0.45721 0.46628 0.46978 0.61460 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.29375610D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98256 0.01116 0.00617 0.00010 Iteration 1 RMS(Cart)= 0.00014636 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 0.00000 0.00000 -0.00001 -0.00001 2.53133 R2 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R3 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R4 2.86936 0.00000 0.00000 0.00001 0.00001 2.86937 R5 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R6 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 R7 2.93079 0.00000 0.00000 0.00000 0.00000 2.93080 R8 3.63387 0.00000 0.00000 -0.00002 -0.00002 3.63385 R9 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 R10 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R11 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R12 3.58573 0.00000 0.00000 0.00000 0.00000 3.58573 R13 3.58478 0.00000 0.00000 -0.00001 -0.00001 3.58477 R14 3.59755 0.00000 0.00000 0.00001 0.00001 3.59755 R15 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R17 2.07190 0.00000 0.00000 0.00000 0.00000 2.07189 R18 2.07253 0.00000 0.00000 0.00000 0.00000 2.07254 R19 2.07248 0.00000 0.00000 0.00000 0.00000 2.07247 R20 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R21 2.66188 0.00000 0.00000 0.00000 0.00000 2.66188 R22 2.65802 0.00000 0.00000 0.00000 0.00000 2.65803 R23 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R24 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63884 0.00000 0.00000 0.00000 0.00000 2.63884 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63606 0.00000 0.00000 0.00000 0.00000 2.63607 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 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R32 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 R33 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 R34 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 A1 2.29097 0.00000 0.00000 0.00002 0.00002 2.29099 A2 2.01373 0.00000 0.00000 0.00000 0.00000 2.01373 A3 1.97803 0.00000 0.00000 -0.00002 -0.00002 1.97801 A4 2.36134 0.00001 0.00000 0.00002 0.00002 2.36136 A5 1.99213 0.00001 0.00000 0.00000 0.00000 1.99212 A6 1.92958 -0.00001 0.00000 -0.00002 -0.00002 1.92956 A7 1.82046 0.00000 0.00000 -0.00001 -0.00001 1.82045 A8 1.89690 -0.00020 0.00000 -0.00003 -0.00003 1.89687 A9 2.18780 0.00018 0.00000 -0.00003 -0.00003 2.18777 A10 1.85714 -0.00061 0.00000 -0.00001 -0.00001 1.85713 A11 1.74185 0.00052 0.00000 0.00002 0.00002 1.74186 A12 1.92416 0.00002 0.00000 0.00007 0.00007 1.92423 A13 1.93697 0.00000 0.00000 -0.00001 -0.00001 1.93696 A14 1.95089 0.00000 0.00000 0.00000 0.00001 1.95090 A15 1.93601 0.00000 0.00000 0.00000 0.00000 1.93602 A16 1.87833 0.00000 0.00000 0.00000 0.00000 1.87833 A17 1.87086 0.00000 0.00000 0.00000 0.00000 1.87086 A18 1.88767 0.00000 0.00000 0.00000 0.00000 1.88767 A19 1.98899 0.00000 0.00000 -0.00003 -0.00003 1.98896 A20 1.95955 0.00000 0.00000 -0.00002 -0.00002 1.95953 A21 1.82559 0.00000 0.00000 0.00005 0.00005 1.82564 A22 1.94852 0.00000 0.00000 0.00005 0.00004 1.94856 A23 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 A24 1.85326 0.00000 0.00000 -0.00004 -0.00004 1.85321 A25 1.92757 0.00000 0.00000 0.00001 0.00002 1.92758 A26 1.97217 0.00000 0.00000 0.00000 0.00000 1.97217 A27 1.93948 0.00000 0.00000 -0.00003 -0.00003 1.93945 A28 1.87421 0.00000 0.00000 0.00001 0.00001 1.87422 A29 1.87674 0.00000 0.00000 0.00000 0.00000 1.87674 A30 1.86956 0.00000 0.00000 0.00001 0.00001 1.86957 A31 1.91701 0.00000 0.00000 0.00001 0.00001 1.91701 A32 1.93193 0.00000 0.00000 -0.00004 -0.00004 1.93190 A33 1.98155 0.00000 0.00000 0.00004 0.00004 1.98159 A34 1.87039 0.00000 0.00000 -0.00001 -0.00001 1.87038 A35 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A36 1.87570 0.00000 0.00000 -0.00001 -0.00001 1.87569 A37 2.10142 0.00000 0.00000 0.00002 0.00002 2.10144 A38 2.13824 0.00000 0.00000 -0.00002 -0.00002 2.13822 A39 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 A40 2.12441 0.00000 0.00000 0.00000 0.00000 2.12441 A41 2.09179 0.00000 0.00000 0.00001 0.00001 2.09180 A42 2.06698 0.00000 0.00000 -0.00001 -0.00001 2.06697 A43 2.09379 0.00000 0.00000 0.00000 0.00000 2.09380 A44 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08651 0.00000 0.00000 0.00000 0.00000 2.08651 A47 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A48 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A49 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A52 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A53 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A54 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A55 1.93944 0.00000 0.00000 -0.00001 -0.00001 1.93943 A56 1.92110 0.00000 0.00000 -0.00001 -0.00001 1.92109 A57 1.98099 0.00000 0.00000 0.00001 0.00001 1.98100 A58 1.85644 0.00000 0.00000 0.00001 0.00001 1.85644 A59 1.88280 0.00000 0.00000 0.00001 0.00001 1.88281 A60 1.87778 0.00000 0.00000 -0.00001 -0.00001 1.87777 D1 -0.06105 0.00043 -0.00001 -0.00001 -0.00002 -0.06107 D2 3.10087 -0.00044 -0.00001 0.00000 -0.00001 3.10086 D3 3.11556 0.00043 0.00000 -0.00003 -0.00004 3.11553 D4 -0.00570 -0.00044 0.00000 -0.00002 -0.00002 -0.00572 D5 2.03182 0.00000 0.00001 -0.00012 -0.00011 2.03170 D6 -2.19949 0.00000 0.00001 -0.00012 -0.00011 -2.19960 D7 -0.09385 0.00000 0.00001 -0.00013 -0.00012 -0.09397 D8 -1.14424 0.00000 0.00000 -0.00010 -0.00010 -1.14433 D9 0.90764 0.00000 0.00000 -0.00010 -0.00010 0.90754 D10 3.01329 0.00000 0.00000 -0.00011 -0.00011 3.01318 D11 -2.18166 -0.00167 0.00000 0.00000 0.00000 -2.18166 D12 2.12582 -0.00090 0.00000 0.00003 0.00004 2.12585 D13 -0.20342 -0.00087 0.00000 -0.00001 -0.00001 -0.20343 D14 0.94012 -0.00082 0.00000 -0.00001 -0.00001 0.94011 D15 -1.03558 -0.00005 0.00000 0.00002 0.00002 -1.03556 D16 2.91836 -0.00002 0.00000 -0.00002 -0.00002 2.91834 D17 0.87267 -0.00015 -0.00001 -0.00004 -0.00004 0.87263 D18 2.96976 -0.00015 -0.00001 -0.00004 -0.00005 2.96971 D19 -1.20511 -0.00015 -0.00001 -0.00004 -0.00004 -1.20515 D20 -1.07872 0.00023 0.00000 0.00000 0.00000 -1.07872 D21 1.01837 0.00023 0.00000 0.00000 -0.00001 1.01836 D22 3.12669 0.00023 0.00000 0.00000 -0.00001 3.12668 D23 -2.95183 -0.00008 0.00000 -0.00004 -0.00004 -2.95188 D24 -0.85475 -0.00008 0.00000 -0.00005 -0.00005 -0.85480 D25 1.25357 -0.00008 0.00000 -0.00004 -0.00005 1.25353 D26 1.35912 -0.00021 0.00001 0.00002 0.00003 1.35915 D27 -0.87806 -0.00022 0.00001 -0.00001 0.00000 -0.87806 D28 -2.88002 -0.00021 0.00001 0.00002 0.00004 -2.87998 D29 -2.90881 0.00032 0.00001 0.00000 0.00000 -2.90881 D30 1.13719 0.00032 0.00001 -0.00003 -0.00002 1.13717 D31 -0.86477 0.00032 0.00001 0.00000 0.00001 -0.86475 D32 -0.95984 -0.00011 0.00001 0.00001 0.00002 -0.95982 D33 3.08616 -0.00011 0.00001 -0.00001 0.00000 3.08616 D34 1.08420 -0.00011 0.00001 0.00002 0.00003 1.08423 D35 3.03035 0.00000 0.00000 0.00006 0.00006 3.03042 D36 -1.15314 0.00000 0.00000 0.00008 0.00008 -1.15306 D37 0.94908 0.00000 0.00000 0.00007 0.00007 0.94915 D38 -1.01002 0.00000 0.00000 0.00005 0.00005 -1.00997 D39 1.08967 0.00000 0.00000 0.00007 0.00007 1.08974 D40 -3.09129 0.00000 0.00000 0.00006 0.00006 -3.09123 D41 1.01582 0.00000 0.00000 0.00002 0.00002 1.01584 D42 3.11551 0.00000 0.00000 0.00004 0.00004 3.11555 D43 -1.06545 0.00000 0.00000 0.00003 0.00003 -1.06542 D44 -2.99254 0.00000 0.00005 -0.00036 -0.00031 -2.99285 D45 -0.93060 0.00000 0.00005 -0.00039 -0.00034 -0.93094 D46 1.18064 0.00000 0.00005 -0.00040 -0.00035 1.18030 D47 1.03229 0.00000 0.00005 -0.00034 -0.00030 1.03199 D48 3.09423 0.00000 0.00005 -0.00037 -0.00033 3.09390 D49 -1.07771 0.00000 0.00005 -0.00038 -0.00033 -1.07805 D50 -1.00751 0.00000 0.00005 -0.00034 -0.00029 -1.00780 D51 1.05443 0.00000 0.00005 -0.00036 -0.00032 1.05411 D52 -3.11752 0.00000 0.00005 -0.00037 -0.00032 -3.11784 D53 1.13234 0.00000 0.00001 -0.00006 -0.00005 1.13229 D54 -2.01888 0.00000 0.00001 -0.00011 -0.00009 -2.01897 D55 -3.03069 0.00000 0.00001 -0.00007 -0.00006 -3.03075 D56 0.10128 0.00000 0.00001 -0.00012 -0.00010 0.10118 D57 -0.94303 0.00000 0.00001 -0.00004 -0.00003 -0.94306 D58 2.18894 0.00000 0.00001 -0.00009 -0.00008 2.18887 D59 3.13456 0.00000 0.00000 -0.00004 -0.00004 3.13452 D60 -0.00339 0.00000 0.00000 -0.00007 -0.00007 -0.00346 D61 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D62 -3.13587 0.00000 0.00000 -0.00003 -0.00003 -3.13589 D63 -3.13324 0.00000 0.00000 0.00004 0.00004 -3.13320 D64 0.00653 0.00000 0.00000 0.00005 0.00005 0.00659 D65 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D66 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D67 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D68 -3.14094 0.00000 0.00000 -0.00001 -0.00001 -3.14095 D69 3.13615 0.00000 0.00000 0.00003 0.00003 3.13617 D70 -0.00294 0.00000 0.00000 0.00001 0.00001 -0.00293 D71 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D72 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13969 D73 3.13952 0.00000 0.00000 0.00002 0.00002 3.13954 D74 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00059 D75 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00065 D76 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D77 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D78 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D79 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D80 -3.14017 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D81 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-3.611261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5184 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1054 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5509 -DE/DX = 0.0 ! ! R8 R(3,9) 1.923 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8975 -DE/DX = 0.0 ! ! R13 R(9,14) 1.897 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9037 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0964 -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) 1.0936 -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) 1.3952 -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) 1.3949 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0992 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.2631 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.378 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.3329 -DE/DX = 0.0 ! ! A4 A(1,2,3) 135.2949 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.1404 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.5566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.3049 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.6842 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 125.3516 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.4065 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 99.8006 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 110.2464 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9802 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7778 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9255 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6206 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1921 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1558 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.9607 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.2738 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.5986 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.6419 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.4995 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.1838 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.4416 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.9972 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.1242 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3843 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5292 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1182 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.8364 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.6916 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.5345 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1655 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8978 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4698 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4023 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.5122 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0833 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7196 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8507 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4293 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9656 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9601 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0742 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5481 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2054 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2464 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0566 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0736 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8698 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6267 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8252 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5481 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.1215 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.071 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.5024 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3659 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8766 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5887 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.4979 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 177.6667 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 178.5087 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -0.3266 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 116.4145 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -126.0215 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -5.377 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -65.56 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 52.004 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 172.6485 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -125.0 -DE/DX = -0.0017 ! ! D12 D(1,2,3,5) 121.8005 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) -11.6551 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) 53.8649 -DE/DX = -0.0008 ! ! D15 D(34,2,3,5) -59.3346 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 167.2098 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.0004 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 170.1545 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -69.0477 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -61.8059 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.3481 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.1459 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -169.1275 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -48.9734 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 71.8244 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 77.8719 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -50.3094 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -165.0129 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -166.6626 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 65.1561 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -49.5474 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -54.9948 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 176.8239 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 62.1203 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 173.6265 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -66.0701 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 54.3785 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.8701 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.4333 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.118 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.2024 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.5058 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.0456 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.4597 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.3192 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 67.6459 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.1459 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.2864 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.7485 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.7263 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.4141 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.6208 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.8781 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.6732 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.6459 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.8028 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.0315 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.4172 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.597 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.1941 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1192 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6719 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.5214 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.3742 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0555 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8402 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1059 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9625 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6881 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1686 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0246 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8906 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8811 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0341 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0376 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9288 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9528 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0137 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0213 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9182 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9452 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01248939 RMS(Int)= 0.00515361 Iteration 2 RMS(Cart)= 0.00010543 RMS(Int)= 0.00515344 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00515344 Iteration 1 RMS(Cart)= 0.00765641 RMS(Int)= 0.00316299 Iteration 2 RMS(Cart)= 0.00469626 RMS(Int)= 0.00351791 Iteration 3 RMS(Cart)= 0.00288127 RMS(Int)= 0.00402245 Iteration 4 RMS(Cart)= 0.00176799 RMS(Int)= 0.00440454 Iteration 5 RMS(Cart)= 0.00108495 RMS(Int)= 0.00465936 Iteration 6 RMS(Cart)= 0.00066583 RMS(Int)= 0.00482211 Iteration 7 RMS(Cart)= 0.00040863 RMS(Int)= 0.00492413 Iteration 8 RMS(Cart)= 0.00025079 RMS(Int)= 0.00498750 Iteration 9 RMS(Cart)= 0.00015392 RMS(Int)= 0.00502667 Iteration 10 RMS(Cart)= 0.00009447 RMS(Int)= 0.00505081 Iteration 11 RMS(Cart)= 0.00005798 RMS(Int)= 0.00506566 Iteration 12 RMS(Cart)= 0.00003558 RMS(Int)= 0.00507479 Iteration 13 RMS(Cart)= 0.00002184 RMS(Int)= 0.00508040 Iteration 14 RMS(Cart)= 0.00001340 RMS(Int)= 0.00508384 Iteration 15 RMS(Cart)= 0.00000823 RMS(Int)= 0.00508596 Iteration 16 RMS(Cart)= 0.00000505 RMS(Int)= 0.00508725 Iteration 17 RMS(Cart)= 0.00000310 RMS(Int)= 0.00508805 Iteration 18 RMS(Cart)= 0.00000190 RMS(Int)= 0.00508854 Iteration 19 RMS(Cart)= 0.00000117 RMS(Int)= 0.00508884 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00508902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387911 0.384663 -0.229969 2 6 0 1.574980 0.162281 0.349632 3 6 0 2.135906 0.314308 1.752420 4 1 0 2.970741 1.029626 1.636789 5 6 0 2.722289 -1.043762 2.218390 6 1 0 3.404397 -1.457102 1.463784 7 1 0 3.283512 -0.944585 3.153835 8 1 0 1.926340 -1.781046 2.374158 9 14 0 1.229229 1.182529 3.209083 10 6 0 -0.109079 0.116087 4.028902 11 1 0 -0.508644 0.619238 4.917710 12 1 0 -0.953469 -0.095157 3.365376 13 1 0 0.297711 -0.849750 4.351052 14 6 0 0.562977 2.891419 2.724970 15 1 0 0.190963 3.411879 3.615794 16 1 0 1.360289 3.511245 2.297326 17 1 0 -0.250002 2.852331 1.994518 18 6 0 2.589074 1.490949 4.505219 19 6 0 3.655520 2.367465 4.224859 20 6 0 4.662095 2.619919 5.157419 21 6 0 4.626848 1.998171 6.407288 22 6 0 3.581505 1.126492 6.712772 23 6 0 2.578990 0.879191 5.771747 24 1 0 1.775068 0.196527 6.036179 25 1 0 3.544995 0.638610 7.683850 26 1 0 5.408149 2.193428 7.137495 27 1 0 5.471895 3.302393 4.910985 28 1 0 3.704983 2.869685 3.259932 29 6 0 -0.931830 0.809165 0.346859 30 1 0 -1.238549 1.789370 -0.045038 31 1 0 -1.717170 0.099161 0.053931 32 1 0 -0.931358 0.869146 1.434298 33 1 0 0.350926 0.202112 -1.305381 34 1 0 2.357391 -0.159343 -0.344727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339599 0.000000 3 C 2.643917 1.518407 0.000000 4 H 3.251426 2.087392 1.105441 0.000000 5 C 3.672081 2.502621 1.550913 2.167701 0.000000 6 H 3.919195 2.685238 2.197789 2.530179 1.097976 7 H 4.647745 3.465225 2.205851 2.509335 1.095383 8 H 3.720018 2.828193 2.195675 3.087777 1.096077 9 Si 3.629255 3.055636 1.922951 2.351245 2.857809 10 C 4.296175 4.046630 3.203376 4.005253 3.555256 11 H 5.230433 5.041590 4.135902 4.799894 4.526679 12 H 3.867303 3.943861 3.509063 4.433123 3.965681 13 H 4.745278 4.320530 3.389230 4.247867 3.234882 14 C 3.878936 3.756937 3.171980 3.232297 4.517179 15 H 4.898236 4.810738 4.104864 4.161581 5.311599 16 H 4.136213 3.880099 3.334503 3.031221 4.754931 17 H 3.382996 3.643155 3.491808 3.717985 4.905525 18 C 5.337696 4.479135 3.027829 2.930253 3.416445 19 C 5.869776 4.920251 3.554946 2.992799 4.066117 20 C 7.231111 6.219732 4.826126 4.217173 5.081663 21 C 8.038978 7.027060 5.541479 5.141832 5.516119 22 C 7.677956 6.741320 5.230153 5.113514 5.064358 23 C 6.408275 5.560695 4.082942 4.156198 4.042849 24 H 6.420609 5.690169 4.300543 4.634472 4.124446 25 H 8.524095 7.609112 6.105126 6.086839 5.777410 26 H 9.096920 8.055670 6.575539 6.128064 6.472313 27 H 7.796759 6.771424 5.480330 4.705486 5.805124 28 H 5.418275 4.509633 3.356269 2.561156 4.167201 29 C 1.501549 2.588932 3.410496 4.116137 4.504282 30 H 2.157029 3.274008 4.098000 4.596072 5.370101 31 H 2.143240 3.306006 4.216319 5.034652 5.069512 32 H 2.178298 2.820973 3.133233 3.910644 4.197994 33 H 1.091423 2.058875 3.542441 4.025491 4.426345 34 H 2.046451 1.094414 2.161348 2.390868 2.735858 6 7 8 9 10 6 H 0.000000 7 H 1.770186 0.000000 8 H 1.765891 1.774677 0.000000 9 Si 3.839932 2.957659 3.156873 0.000000 10 C 4.625935 3.660662 3.237318 1.897491 0.000000 11 H 5.617177 4.465114 4.261475 2.501380 1.096718 12 H 4.945902 4.326464 3.481097 2.533985 1.094479 13 H 4.284471 3.218281 2.725409 2.510374 1.096404 14 C 5.345456 4.722305 4.879934 1.896987 3.139166 15 H 6.218061 5.362466 5.614237 2.492671 3.335105 16 H 5.436695 4.928166 5.323031 2.504275 4.084666 17 H 5.675168 5.314726 5.133106 2.539986 3.412566 18 C 4.313477 2.870594 3.960630 1.903751 3.065478 19 C 4.723761 3.500737 4.860587 2.884920 4.390821 20 C 5.643301 4.315151 5.882124 4.200794 5.505164 21 C 6.153985 4.587954 6.151533 4.736834 5.623874 22 C 5.853051 4.128462 5.478770 4.220448 4.673809 23 C 4.969719 3.267412 4.364221 2.912236 3.293259 24 H 5.127963 3.447528 4.164622 3.043454 2.754205 25 H 6.565134 4.805821 6.055378 5.067756 5.194606 26 H 7.037925 5.498250 7.113987 5.823891 6.664721 27 H 6.229810 5.090523 6.696850 5.038899 6.486748 28 H 4.694421 3.838952 5.057416 2.996404 4.766622 29 C 5.018601 5.359465 4.357554 3.605815 3.835976 30 H 5.862856 6.177081 5.349477 4.128860 4.546709 31 H 5.535349 5.975419 4.711030 4.450836 4.287964 32 H 4.920475 4.900159 4.009151 2.813575 2.824041 33 H 4.443530 5.458900 4.466974 4.702449 5.354772 34 H 2.459902 3.703275 3.195006 3.962693 5.028714 11 12 13 14 15 11 H 0.000000 12 H 1.765777 0.000000 13 H 1.768964 1.762504 0.000000 14 C 3.334559 3.410186 4.087892 0.000000 15 H 3.159633 3.697531 4.325908 1.096740 0.000000 16 H 4.327011 4.415919 4.936106 1.096708 1.765093 17 H 3.687635 3.325929 4.422516 1.093629 1.770898 18 C 3.244362 4.045316 3.279174 3.039024 3.198747 19 C 4.569092 5.295847 4.652019 3.476782 3.669457 20 C 5.549480 6.489808 5.633531 4.774231 4.795292 21 C 5.522099 6.691426 5.574961 5.556294 5.428451 22 C 4.495428 5.767450 4.501840 5.303682 5.129332 23 C 3.214100 4.383862 3.195598 4.170877 4.094547 24 H 2.577789 3.829254 2.473244 4.437985 4.325059 25 H 4.907534 6.278838 4.885449 6.209514 5.957317 26 H 6.512600 7.741879 6.568240 6.590391 6.411399 27 H 6.554862 7.430852 6.657778 5.389345 5.438543 28 H 5.056421 5.522914 5.160837 3.187296 3.573366 29 C 4.594326 3.151144 4.505256 3.496519 4.326745 30 H 5.150809 3.906871 5.352631 3.483239 4.251791 31 H 5.038587 3.403919 4.839982 4.486672 5.225126 32 H 3.517854 2.158571 3.601759 2.826387 3.533273 33 H 6.296008 4.858579 5.753650 4.849853 5.877598 34 H 6.042647 4.973005 5.173904 4.685095 5.756106 16 17 18 19 20 16 H 0.000000 17 H 1.766040 0.000000 18 C 3.235166 4.027075 0.000000 19 C 3.208068 4.523563 1.408613 0.000000 20 C 4.458309 5.846936 2.448949 1.395204 0.000000 21 C 5.463660 6.632178 2.833313 2.417199 1.396419 22 C 5.487897 6.318298 2.447660 2.781224 2.411871 23 C 4.525985 5.115070 1.406571 2.401403 2.783317 24 H 5.013823 5.243017 2.163787 3.395578 3.870397 25 H 6.483796 7.188258 3.426946 3.868562 3.399463 26 H 6.445855 7.674571 3.920400 3.403740 2.158516 27 H 4.876488 6.438047 3.428795 2.155012 1.087326 28 H 2.614536 4.152527 2.167235 1.088925 2.139838 29 C 4.044672 2.711862 5.491225 6.205721 7.596862 30 H 3.899421 2.503377 5.953536 6.520592 7.910308 31 H 5.113306 3.674017 6.347817 7.169912 8.549552 32 H 3.602381 2.170510 4.712816 5.574194 6.943598 33 H 4.994865 4.274823 6.358733 6.796518 8.136323 34 H 4.631185 4.619604 5.128267 5.380615 6.581001 21 22 23 24 25 21 C 0.000000 22 C 1.394950 0.000000 23 C 2.418625 1.397041 0.000000 24 H 3.393566 2.141455 1.087311 0.000000 25 H 2.156020 1.087361 2.155732 2.458230 0.000000 26 H 1.087088 2.157630 3.405382 4.289497 2.487429 27 H 2.157319 3.399200 3.870623 4.957721 4.300868 28 H 3.393409 3.869894 3.396931 4.310208 4.957252 29 C 8.309117 7.809977 6.462211 6.330165 8.596655 30 H 8.722327 8.327084 7.016910 6.971387 9.162000 31 H 9.177034 8.571554 7.194363 6.927662 9.284236 32 H 7.543141 6.949421 5.579974 5.380935 7.690759 33 H 8.999700 8.693786 7.450400 7.478417 9.549811 34 H 7.442782 7.277371 6.207972 6.417298 8.155071 26 27 28 29 30 26 H 0.000000 27 H 2.488216 0.000000 28 H 4.288776 2.456663 0.000000 29 C 9.392777 8.249553 5.850792 0.000000 30 H 9.794419 8.478293 6.043873 1.099301 0.000000 31 H 10.263187 9.248477 6.881423 1.098486 1.759455 32 H 8.629573 7.681777 5.369427 1.089092 1.769072 33 H 10.041066 8.630138 6.261607 2.178044 2.575711 34 H 8.415837 7.021842 4.897405 3.497895 4.100985 31 32 33 34 31 H 0.000000 32 H 1.765160 0.000000 33 H 2.476964 3.097584 0.000000 34 H 4.102170 3.877961 2.253754 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1784157 0.3354774 0.3253627 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4144619049 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000635 -0.012615 0.000217 Rot= 1.000000 0.000246 -0.000033 -0.000441 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) = -796.928211667 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 -0.000781109 -0.002593612 0.000630993 2 6 0.002356700 0.004964879 -0.001354144 3 6 -0.005433187 0.002290219 0.002064505 4 1 0.003624068 -0.004328049 -0.001006750 5 6 0.001265036 0.001761922 -0.001114526 6 1 0.000078249 -0.000117635 -0.000009098 7 1 0.000006137 -0.000035568 -0.000051900 8 1 -0.000172036 0.000377379 -0.000098271 9 14 -0.000728742 -0.000788896 0.000591820 10 6 -0.000071324 0.000195385 0.000127814 11 1 -0.000076666 -0.000069336 0.000039195 12 1 -0.000024020 0.000044439 -0.000263905 13 1 0.000006516 0.000027234 -0.000023494 14 6 0.000005699 0.000385685 0.000021707 15 1 0.000115501 0.000030560 0.000067100 16 1 0.000034664 0.000097601 0.000032997 17 1 0.000529344 0.000498873 0.000593371 18 6 -0.000026805 0.000037908 -0.000069051 19 6 0.000020316 -0.000036533 0.000060883 20 6 0.000021397 0.000006832 -0.000015344 21 6 0.000012573 0.000000963 -0.000012257 22 6 -0.000003157 -0.000000182 -0.000024156 23 6 0.000002596 -0.000016287 0.000002192 24 1 0.000009868 0.000005509 0.000014376 25 1 0.000009204 -0.000001404 -0.000005613 26 1 0.000006433 -0.000003382 -0.000011438 27 1 0.000004666 -0.000005397 -0.000007185 28 1 0.000041135 0.000038274 0.000002882 29 6 -0.000421151 -0.001041252 -0.000022121 30 1 0.000112936 -0.000085551 0.000002208 31 1 -0.000038708 0.000046300 -0.000084152 32 1 -0.000326706 -0.000530891 -0.000254839 33 1 0.000014519 0.000108287 -0.000006755 34 1 -0.000173949 -0.001264274 0.000182955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433187 RMS 0.001102495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004607719 RMS 0.000777354 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 --- 0.00037 0.00073 0.00172 0.00220 0.00288 Eigenvalues --- 0.00549 0.01258 0.01558 0.02005 0.02033 Eigenvalues --- 0.02073 0.02138 0.02165 0.02272 0.02300 Eigenvalues --- 0.02390 0.02396 0.02510 0.02773 0.02913 Eigenvalues --- 0.03288 0.03513 0.03802 0.04492 0.04751 Eigenvalues --- 0.04947 0.05164 0.05382 0.05414 0.05937 Eigenvalues --- 0.06785 0.07021 0.07920 0.10190 0.11402 Eigenvalues --- 0.12423 0.12889 0.13087 0.13475 0.13608 Eigenvalues --- 0.13977 0.14196 0.14744 0.14951 0.15268 Eigenvalues --- 0.15459 0.15672 0.15925 0.15986 0.16071 Eigenvalues --- 0.16211 0.16356 0.16536 0.16557 0.16889 Eigenvalues --- 0.17289 0.18627 0.19238 0.19756 0.20162 Eigenvalues --- 0.20378 0.21903 0.21999 0.23207 0.27518 Eigenvalues --- 0.29973 0.32563 0.33628 0.33719 0.33827 Eigenvalues --- 0.33894 0.33977 0.34036 0.34068 0.34150 Eigenvalues --- 0.34362 0.34398 0.34513 0.34573 0.34653 Eigenvalues --- 0.34789 0.34896 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35216 0.36248 0.41473 0.41627 Eigenvalues --- 0.45480 0.45721 0.46629 0.46988 0.61459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.61882188D-04 EMin= 3.70347170D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04645645 RMS(Int)= 0.00056379 Iteration 2 RMS(Cart)= 0.00128666 RMS(Int)= 0.00005829 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00005828 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53147 0.00045 0.00000 -0.00025 -0.00025 2.53122 R2 2.83752 -0.00004 0.00000 -0.00007 -0.00007 2.83744 R3 2.06249 -0.00001 0.00000 -0.00003 -0.00003 2.06246 R4 2.86937 0.00061 0.00000 0.00024 0.00024 2.86962 R5 2.06814 0.00014 0.00000 0.00047 0.00047 2.06861 R6 2.08898 0.00004 0.00000 0.00095 0.00095 2.08993 R7 2.93080 -0.00167 0.00000 -0.00013 -0.00013 2.93067 R8 3.63385 0.00116 0.00000 -0.00043 -0.00043 3.63342 R9 2.07487 0.00010 0.00000 0.00011 0.00011 2.07499 R10 2.06997 -0.00004 0.00000 -0.00076 -0.00076 2.06921 R11 2.07129 -0.00015 0.00000 0.00026 0.00026 2.07155 R12 3.58574 -0.00005 0.00000 -0.00086 -0.00086 3.58487 R13 3.58479 0.00049 0.00000 0.00105 0.00105 3.58584 R14 3.59757 0.00002 0.00000 0.00027 0.00027 3.59784 R15 2.07250 0.00002 0.00000 -0.00009 -0.00009 2.07241 R16 2.06827 0.00017 0.00000 -0.00001 -0.00001 2.06825 R17 2.07190 -0.00003 0.00000 0.00007 0.00007 2.07197 R18 2.07254 0.00003 0.00000 0.00010 0.00010 2.07264 R19 2.07248 0.00007 0.00000 0.00011 0.00011 2.07259 R20 2.06666 -0.00081 0.00000 -0.00030 -0.00030 2.06636 R21 2.66189 0.00006 0.00000 -0.00012 -0.00012 2.66178 R22 2.65803 0.00002 0.00000 0.00007 0.00007 2.65811 R23 2.63655 0.00000 0.00000 0.00010 0.00010 2.63665 R24 2.05777 0.00001 0.00000 -0.00006 -0.00006 2.05771 R25 2.63885 -0.00002 0.00000 -0.00007 -0.00007 2.63878 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63607 -0.00001 0.00000 0.00006 0.00006 2.63613 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.64002 -0.00002 0.00000 -0.00009 -0.00009 2.63993 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05472 0.00000 0.00000 0.00007 0.00007 2.05479 R32 2.07738 -0.00011 0.00000 0.00004 0.00004 2.07742 R33 2.07584 0.00002 0.00000 -0.00039 -0.00039 2.07545 R34 2.05809 -0.00029 0.00000 -0.00013 -0.00013 2.05795 A1 2.29103 0.00159 0.00000 0.00304 0.00304 2.29408 A2 2.01372 -0.00078 0.00000 -0.00187 -0.00187 2.01185 A3 1.97798 -0.00083 0.00000 -0.00118 -0.00118 1.97679 A4 2.36094 0.00270 0.00000 0.00740 0.00732 2.36826 A5 1.99083 -0.00115 0.00000 -0.00110 -0.00118 1.98965 A6 1.92994 -0.00146 0.00000 -0.00512 -0.00520 1.92474 A7 1.82052 0.00024 0.00000 0.00102 0.00038 1.82090 A8 1.90664 -0.00238 0.00000 -0.01459 -0.01464 1.89201 A9 2.17835 0.00260 0.00000 0.01316 0.01306 2.19140 A10 1.88864 -0.00187 0.00000 -0.02895 -0.02900 1.85964 A11 1.71445 0.00090 0.00000 0.02793 0.02783 1.74227 A12 1.92414 0.00023 0.00000 -0.00120 -0.00107 1.92308 A13 1.93697 0.00025 0.00000 -0.00071 -0.00071 1.93625 A14 1.95090 0.00013 0.00000 0.00140 0.00140 1.95230 A15 1.93602 -0.00063 0.00000 0.00006 0.00006 1.93607 A16 1.87833 -0.00010 0.00000 0.00021 0.00021 1.87854 A17 1.87086 0.00017 0.00000 -0.00063 -0.00063 1.87022 A18 1.88767 0.00020 0.00000 -0.00040 -0.00040 1.88728 A19 1.98896 -0.00038 0.00000 -0.00149 -0.00150 1.98746 A20 1.95953 0.00076 0.00000 0.00117 0.00117 1.96070 A21 1.82564 -0.00019 0.00000 0.00186 0.00186 1.82750 A22 1.94856 0.00009 0.00000 0.00235 0.00235 1.95091 A23 1.87622 0.00040 0.00000 0.00195 0.00195 1.87816 A24 1.85321 -0.00075 0.00000 -0.00626 -0.00626 1.84695 A25 1.92758 0.00023 0.00000 0.00177 0.00177 1.92935 A26 1.97217 -0.00034 0.00000 -0.00248 -0.00248 1.96969 A27 1.93945 -0.00001 0.00000 -0.00061 -0.00061 1.93885 A28 1.87422 0.00006 0.00000 0.00074 0.00074 1.87496 A29 1.87674 -0.00005 0.00000 0.00014 0.00014 1.87689 A30 1.86957 0.00011 0.00000 0.00055 0.00055 1.87012 A31 1.91701 -0.00022 0.00000 -0.00212 -0.00212 1.91489 A32 1.93190 -0.00006 0.00000 -0.00192 -0.00192 1.92998 A33 1.98159 0.00073 0.00000 0.00550 0.00550 1.98709 A34 1.87038 -0.00004 0.00000 -0.00104 -0.00105 1.86933 A35 1.88317 -0.00021 0.00000 -0.00057 -0.00056 1.88261 A36 1.87569 -0.00025 0.00000 -0.00013 -0.00013 1.87556 A37 2.10144 0.00017 0.00000 0.00130 0.00130 2.10274 A38 2.13822 -0.00012 0.00000 -0.00136 -0.00136 2.13686 A39 2.04348 -0.00005 0.00000 0.00005 0.00005 2.04353 A40 2.12441 0.00002 0.00000 -0.00015 -0.00015 2.12426 A41 2.09180 0.00005 0.00000 0.00023 0.00023 2.09203 A42 2.06698 -0.00006 0.00000 -0.00009 -0.00009 2.06689 A43 2.09380 0.00000 0.00000 0.00012 0.00012 2.09392 A44 2.09370 0.00000 0.00000 -0.00008 -0.00008 2.09362 A45 2.09569 0.00000 0.00000 -0.00005 -0.00005 2.09564 A46 2.08650 0.00000 0.00000 -0.00002 -0.00002 2.08649 A47 2.09798 0.00000 0.00000 -0.00002 -0.00002 2.09796 A48 2.09870 0.00000 0.00000 0.00004 0.00004 2.09874 A49 2.09538 0.00001 0.00000 -0.00009 -0.00009 2.09530 A50 2.09568 0.00000 0.00000 0.00004 0.00004 2.09571 A51 2.09212 -0.00001 0.00000 0.00005 0.00005 2.09217 A52 2.12279 0.00002 0.00000 0.00008 0.00008 2.12287 A53 2.09134 0.00000 0.00000 -0.00017 -0.00017 2.09117 A54 2.06905 -0.00002 0.00000 0.00009 0.00009 2.06915 A55 1.93945 -0.00011 0.00000 0.00018 0.00018 1.93963 A56 1.92111 -0.00013 0.00000 -0.00066 -0.00066 1.92045 A57 1.98096 0.00029 0.00000 0.00038 0.00038 1.98134 A58 1.85645 0.00001 0.00000 0.00027 0.00027 1.85672 A59 1.88280 0.00016 0.00000 0.00002 0.00002 1.88282 A60 1.87776 -0.00024 0.00000 -0.00018 -0.00018 1.87758 D1 -0.08376 -0.00050 0.00000 0.00476 0.00478 -0.07899 D2 3.12355 -0.00252 0.00000 -0.02114 -0.02115 3.10239 D3 3.09284 0.00012 0.00000 0.00538 0.00539 3.09823 D4 0.01696 -0.00190 0.00000 -0.02053 -0.02054 -0.00357 D5 2.03168 0.00024 0.00000 -0.02829 -0.02829 2.00339 D6 -2.19959 0.00010 0.00000 -0.02827 -0.02827 -2.22786 D7 -0.09398 -0.00010 0.00000 -0.02872 -0.02872 -0.12270 D8 -1.14436 -0.00037 0.00000 -0.02891 -0.02891 -1.17327 D9 0.90755 -0.00050 0.00000 -0.02889 -0.02889 0.87867 D10 3.01317 -0.00071 0.00000 -0.02934 -0.02934 2.98383 D11 -2.09440 -0.00461 0.00000 0.00000 0.00001 -2.09439 D12 2.17279 -0.00152 0.00000 0.03934 0.03932 2.21210 D13 -0.15826 -0.00180 0.00000 0.04515 0.04519 -0.11307 D14 0.98310 -0.00263 0.00000 0.02536 0.02535 1.00845 D15 -1.03290 0.00046 0.00000 0.06469 0.06466 -0.96824 D16 2.91924 0.00017 0.00000 0.07051 0.07053 2.98977 D17 0.88080 -0.00124 0.00000 -0.01232 -0.01225 0.86855 D18 2.97788 -0.00111 0.00000 -0.01159 -0.01151 2.96636 D19 -1.19698 -0.00120 0.00000 -0.01110 -0.01103 -1.20801 D20 -1.09107 0.00064 0.00000 0.00887 0.00875 -1.08232 D21 1.00601 0.00077 0.00000 0.00960 0.00948 1.01549 D22 3.11433 0.00068 0.00000 0.01009 0.00997 3.12430 D23 -2.94772 0.00040 0.00000 -0.00898 -0.00894 -2.95666 D24 -0.85064 0.00053 0.00000 -0.00825 -0.00821 -0.85885 D25 1.25768 0.00044 0.00000 -0.00776 -0.00772 1.24997 D26 1.37022 -0.00157 0.00000 -0.06750 -0.06759 1.30263 D27 -0.86698 -0.00204 0.00000 -0.07052 -0.07061 -0.93759 D28 -2.86891 -0.00140 0.00000 -0.06474 -0.06483 -2.93374 D29 -2.92551 0.00070 0.00000 -0.03701 -0.03692 -2.96243 D30 1.12047 0.00024 0.00000 -0.04003 -0.03993 1.08053 D31 -0.88146 0.00087 0.00000 -0.03425 -0.03416 -0.91561 D32 -0.95417 -0.00088 0.00000 -0.05665 -0.05666 -1.01083 D33 3.09180 -0.00135 0.00000 -0.05967 -0.05967 3.03213 D34 1.08988 -0.00072 0.00000 -0.05389 -0.05390 1.03598 D35 3.03042 -0.00030 0.00000 -0.00071 -0.00071 3.02970 D36 -1.15306 -0.00029 0.00000 -0.00020 -0.00020 -1.15326 D37 0.94915 -0.00038 0.00000 -0.00165 -0.00165 0.94750 D38 -1.00997 0.00051 0.00000 0.00170 0.00170 -1.00827 D39 1.08974 0.00052 0.00000 0.00221 0.00221 1.09195 D40 -3.09123 0.00042 0.00000 0.00076 0.00076 -3.09048 D41 1.01585 -0.00011 0.00000 -0.00342 -0.00342 1.01243 D42 3.11555 -0.00010 0.00000 -0.00290 -0.00290 3.11265 D43 -1.06542 -0.00019 0.00000 -0.00436 -0.00436 -1.06977 D44 -2.99285 0.00028 0.00000 -0.00143 -0.00143 -2.99428 D45 -0.93094 0.00006 0.00000 -0.00519 -0.00519 -0.93613 D46 1.18029 0.00021 0.00000 -0.00291 -0.00291 1.17738 D47 1.03200 0.00008 0.00000 -0.00237 -0.00238 1.02962 D48 3.09390 -0.00014 0.00000 -0.00614 -0.00614 3.08776 D49 -1.07805 0.00001 0.00000 -0.00386 -0.00386 -1.08191 D50 -1.00780 0.00000 0.00000 -0.00223 -0.00223 -1.01003 D51 1.05411 -0.00022 0.00000 -0.00600 -0.00600 1.04811 D52 -3.11784 -0.00007 0.00000 -0.00372 -0.00372 -3.12156 D53 1.13229 0.00026 0.00000 -0.00012 -0.00012 1.13217 D54 -2.01897 0.00026 0.00000 -0.00236 -0.00236 -2.02133 D55 -3.03075 -0.00008 0.00000 0.00011 0.00011 -3.03064 D56 0.10118 -0.00008 0.00000 -0.00213 -0.00213 0.09904 D57 -0.94306 -0.00017 0.00000 0.00054 0.00054 -0.94252 D58 2.18887 -0.00017 0.00000 -0.00170 -0.00170 2.18717 D59 3.13452 0.00000 0.00000 -0.00213 -0.00213 3.13239 D60 -0.00346 0.00001 0.00000 -0.00243 -0.00244 -0.00589 D61 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D62 -3.13589 0.00001 0.00000 -0.00031 -0.00031 -3.13620 D63 -3.13320 -0.00001 0.00000 0.00250 0.00250 -3.13070 D64 0.00659 -0.00001 0.00000 0.00263 0.00262 0.00921 D65 -0.00097 0.00000 0.00000 0.00034 0.00034 -0.00064 D66 3.13881 0.00000 0.00000 0.00046 0.00046 3.13928 D67 -0.00185 0.00000 0.00000 -0.00037 -0.00037 -0.00221 D68 -3.14095 0.00000 0.00000 -0.00028 -0.00028 -3.14124 D69 3.13617 -0.00001 0.00000 -0.00006 -0.00006 3.13611 D70 -0.00293 0.00000 0.00000 0.00002 0.00002 -0.00291 D71 0.00043 0.00000 0.00000 0.00040 0.00040 0.00083 D72 -3.13969 0.00000 0.00000 0.00038 0.00039 -3.13930 D73 3.13954 0.00000 0.00000 0.00031 0.00031 3.13985 D74 -0.00059 0.00000 0.00000 0.00030 0.00030 -0.00028 D75 0.00065 0.00000 0.00000 -0.00007 -0.00007 0.00058 D76 -3.14036 0.00000 0.00000 -0.00012 -0.00012 -3.14049 D77 3.14077 0.00000 0.00000 -0.00006 -0.00006 3.14071 D78 -0.00024 0.00000 0.00000 -0.00011 -0.00011 -0.00035 D79 -0.00036 0.00000 0.00000 -0.00031 -0.00031 -0.00067 D80 -3.14017 0.00000 0.00000 -0.00043 -0.00043 -3.14061 D81 3.14065 0.00000 0.00000 -0.00025 -0.00025 3.14040 D82 0.00084 0.00000 0.00000 -0.00038 -0.00038 0.00046 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.214762 0.001800 NO RMS Displacement 0.046703 0.001200 NO Predicted change in Energy=-3.476150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357032 0.324031 -0.228177 2 6 0 1.548678 0.133423 0.353040 3 6 0 2.127282 0.346199 1.740806 4 1 0 2.958343 1.058960 1.584549 5 6 0 2.769248 -0.984261 2.212902 6 1 0 3.438986 -1.391391 1.443889 7 1 0 3.356373 -0.851602 3.127597 8 1 0 2.001490 -1.742202 2.407225 9 14 0 1.228754 1.206230 3.207047 10 6 0 -0.119658 0.141867 4.011815 11 1 0 -0.516248 0.635426 4.907252 12 1 0 -0.964122 -0.051642 3.343007 13 1 0 0.278268 -0.832139 4.320280 14 6 0 0.583443 2.930143 2.746216 15 1 0 0.215650 3.439984 3.644964 16 1 0 1.391263 3.546547 2.333459 17 1 0 -0.227149 2.917269 2.012424 18 6 0 2.589739 1.491895 4.507403 19 6 0 3.663388 2.363043 4.238336 20 6 0 4.668736 2.599585 5.176454 21 6 0 4.624706 1.967202 6.420654 22 6 0 3.572046 1.100430 6.714909 23 6 0 2.571094 0.868779 5.768327 24 1 0 1.761483 0.189334 6.023688 25 1 0 3.528690 0.604226 7.681470 26 1 0 5.404876 2.150418 7.155173 27 1 0 5.484442 3.278098 4.938705 28 1 0 3.719958 2.873449 3.278143 29 6 0 -0.961910 0.771753 0.332599 30 1 0 -1.260151 1.744316 -0.084150 31 1 0 -1.750503 0.060147 0.053384 32 1 0 -0.965920 0.857822 1.418206 33 1 0 0.315022 0.088465 -1.293031 34 1 0 2.321254 -0.239159 -0.327103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339465 0.000000 3 C 2.647861 1.518535 0.000000 4 H 3.254676 2.088154 1.105942 0.000000 5 C 3.672776 2.489597 1.550845 2.146004 0.000000 6 H 3.903450 2.662381 2.197259 2.501004 1.098037 7 H 4.651815 3.454881 2.206487 2.487905 1.094980 8 H 3.730805 2.818277 2.195759 3.072274 1.096216 9 Si 3.652251 3.065718 1.922724 2.376061 2.856518 10 C 4.270592 4.021201 3.201246 4.025763 3.584694 11 H 5.218449 5.025612 4.135007 4.826232 4.547240 12 H 3.826217 3.910028 3.504583 4.439745 4.010607 13 H 4.693762 4.276126 3.385413 4.271215 3.266369 14 C 3.961072 3.805340 3.173492 3.238973 4.514945 15 H 4.972964 4.852533 4.105077 4.175757 5.305243 16 H 4.244552 3.949210 3.336943 3.033924 4.737256 17 H 3.476556 3.695527 3.496787 3.712647 4.923467 18 C 5.364197 4.493105 3.029942 2.977647 3.380578 19 C 5.919400 4.953658 3.558784 3.039787 4.013267 20 C 7.278665 6.251562 4.831192 4.266234 5.023409 21 C 8.069697 7.045611 5.546689 5.195150 5.464342 22 C 7.690615 6.745554 5.234302 5.167102 5.025783 23 C 6.415363 5.559803 4.085460 4.205963 4.014233 24 H 6.409091 5.674915 4.301336 4.679174 4.112785 25 H 8.526455 7.605786 6.109175 6.140401 5.745022 26 H 9.128542 8.075119 6.581277 6.181315 6.418628 27 H 7.855795 6.812308 5.485720 4.749328 5.741950 28 H 5.486628 4.558336 3.359616 2.596284 4.113455 29 C 1.501510 2.590547 3.421585 4.125318 4.532181 30 H 2.157135 3.267359 4.093885 4.588024 5.381230 31 H 2.142572 3.313572 4.238682 5.051269 5.116879 32 H 2.178466 2.825339 3.151781 3.932934 4.239846 33 H 1.091407 2.057542 3.543286 4.026099 4.411976 34 H 2.045761 1.094662 2.157896 2.396958 2.684679 6 7 8 9 10 6 H 0.000000 7 H 1.770047 0.000000 8 H 1.765639 1.774207 0.000000 9 Si 3.839464 2.961038 3.151204 0.000000 10 C 4.648556 3.721776 3.259400 1.897033 0.000000 11 H 5.634425 4.513936 4.271095 2.502308 1.096673 12 H 4.978849 4.399206 3.539566 2.531686 1.094472 13 H 4.310049 3.301152 2.730839 2.509514 1.096442 14 C 5.340958 4.704911 4.894546 1.897543 3.141747 15 H 6.211023 5.343175 5.619277 2.491548 3.335355 16 H 5.419201 4.882216 5.324348 2.503328 4.085537 17 H 5.685801 5.318800 5.180094 2.544491 3.422277 18 C 4.291815 2.825522 3.900791 1.903894 3.067413 19 C 4.685623 3.414959 4.792485 2.886038 4.392764 20 C 5.601090 4.222654 5.799478 4.201604 5.506857 21 C 6.119989 4.516476 6.062058 4.736965 5.625242 22 C 5.831855 4.089714 5.394752 4.219870 4.674852 23 C 4.956043 3.248050 4.294028 2.911340 3.294523 24 H 5.127110 3.466203 4.106974 3.041602 2.754737 25 H 6.549652 4.784024 5.971241 5.066811 5.195247 26 H 7.001992 5.424930 7.019867 5.824018 6.665993 27 H 6.180757 4.986303 6.613831 5.040055 6.488530 28 H 4.651053 3.745780 5.001586 2.998462 4.768907 29 C 5.028125 5.393965 4.405199 3.640087 3.826588 30 H 5.852303 6.194062 5.385263 4.161270 4.543732 31 H 5.565183 6.030112 4.781891 4.487211 4.281998 32 H 4.945990 4.952410 4.067407 2.852707 2.820560 33 H 4.409065 5.447522 4.459530 4.725993 5.322893 34 H 2.390267 3.658075 3.136549 3.971514 4.992940 11 12 13 14 15 11 H 0.000000 12 H 1.766215 0.000000 13 H 1.769051 1.762888 0.000000 14 C 3.338431 3.412061 4.089692 0.000000 15 H 3.161422 3.697904 4.325623 1.096794 0.000000 16 H 4.328698 4.417464 4.935495 1.096766 1.764501 17 H 3.697352 3.335868 4.431672 1.093469 1.770449 18 C 3.246625 4.045770 3.283146 3.032419 3.189851 19 C 4.571812 5.295863 4.655636 3.469018 3.660436 20 C 5.551076 6.489963 5.637905 4.764970 4.783482 21 C 5.522085 6.691984 5.580269 5.546221 5.414178 22 C 4.494219 5.768346 4.507554 5.294348 5.115024 23 C 3.213656 4.384872 3.201096 4.163308 4.082631 24 H 2.575556 3.830541 2.478897 4.431888 4.314470 25 H 4.904976 6.279951 4.891419 6.200089 5.942318 26 H 6.512148 7.742469 6.573764 6.579749 6.396297 27 H 6.556904 7.430841 6.661888 5.380323 5.427720 28 H 5.060453 5.522769 5.163591 3.181806 3.568710 29 C 4.598331 3.120983 4.473490 3.587800 4.413374 30 H 5.166926 3.880529 5.329528 3.579944 4.354259 31 H 5.041266 3.384155 4.808169 4.575535 5.309284 32 H 3.524926 2.128846 3.581341 2.908376 3.608618 33 H 6.279624 4.811308 5.688420 4.945978 5.968781 34 H 6.017872 4.929357 5.111124 4.744444 5.809215 16 17 18 19 20 16 H 0.000000 17 H 1.765874 0.000000 18 C 3.222417 4.023863 0.000000 19 C 3.192458 4.516428 1.408552 0.000000 20 C 4.440854 5.837953 2.448843 1.395257 0.000000 21 C 5.445609 6.623868 2.833291 2.417300 1.396382 22 C 5.471417 6.312539 2.447704 2.781358 2.411854 23 C 4.512289 5.112072 1.406609 2.401417 2.783182 24 H 5.002572 5.242759 2.163745 3.395546 3.870301 25 H 6.467385 7.182937 3.426993 3.868689 3.399451 26 H 6.427067 7.665222 3.920374 3.403811 2.158468 27 H 4.859371 6.427720 3.428680 2.155013 1.087328 28 H 2.601598 4.145313 2.167295 1.088892 2.139805 29 C 4.152150 2.822220 5.528274 6.259422 7.649057 30 H 4.015329 2.615060 5.997311 6.580877 7.972273 31 H 5.217702 3.784388 6.381684 7.219928 8.596581 32 H 3.690968 2.267202 4.752673 5.625773 6.993390 33 H 5.125237 4.384303 6.386626 6.854289 8.192361 34 H 4.719645 4.683031 5.142090 5.423653 6.622558 21 22 23 24 25 21 C 0.000000 22 C 1.394982 0.000000 23 C 2.418550 1.396991 0.000000 24 H 3.393588 2.141499 1.087348 0.000000 25 H 2.156064 1.087354 2.155712 2.458332 0.000000 26 H 1.087084 2.157678 3.405329 4.289571 2.487524 27 H 2.157260 3.399176 3.870489 4.957628 4.300851 28 H 3.393410 3.869992 3.396999 4.310234 4.957343 29 C 8.348880 7.835730 6.483723 6.335974 8.613911 30 H 8.774606 8.366118 7.049574 6.989558 9.194436 31 H 9.209901 8.589972 7.210454 6.927861 9.292663 32 H 7.583556 6.979044 5.606615 5.394077 7.713255 33 H 9.033492 8.703987 7.453960 7.459008 9.546483 34 H 7.463655 7.276601 6.200340 6.389796 8.142877 26 27 28 29 30 26 H 0.000000 27 H 2.488116 0.000000 28 H 4.288716 2.456545 0.000000 29 C 9.433144 8.309840 5.917199 0.000000 30 H 9.848620 8.548164 6.114037 1.099321 0.000000 31 H 10.295829 9.304085 6.945479 1.098281 1.759484 32 H 8.670100 7.736849 5.429510 1.089021 1.769045 33 H 10.076230 8.702367 6.343923 2.177180 2.585422 34 H 8.438202 7.078530 4.964121 3.498044 4.101178 31 32 33 34 31 H 0.000000 32 H 1.764821 0.000000 33 H 2.465771 3.095728 0.000000 34 H 4.100434 3.880076 2.250627 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1843919 0.3344618 0.3232560 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5794915737 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005969 0.005613 0.001098 Rot= 1.000000 -0.000201 -0.000036 0.000436 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) = -796.928515677 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 -0.000830012 -0.002537924 0.000699286 2 6 0.001719214 0.003800328 -0.001428087 3 6 -0.002078224 0.000439013 0.000739974 4 1 0.001440259 -0.001854799 -0.000379449 5 6 0.000078193 0.000038363 0.000117027 6 1 -0.000027401 0.000005399 0.000006984 7 1 -0.000034338 -0.000020046 -0.000004149 8 1 -0.000023280 0.000010577 0.000018928 9 14 -0.000040360 0.000040366 0.000068999 10 6 0.000019833 0.000044466 -0.000050199 11 1 -0.000008817 0.000010436 -0.000007296 12 1 -0.000021537 -0.000033797 -0.000014711 13 1 -0.000044455 -0.000008423 -0.000007504 14 6 -0.000020617 -0.000030253 -0.000002871 15 1 -0.000002302 -0.000011022 -0.000003289 16 1 -0.000002556 0.000000122 -0.000000201 17 1 -0.000062710 -0.000116015 -0.000071748 18 6 -0.000058795 -0.000011409 0.000116450 19 6 0.000017294 -0.000013441 -0.000012303 20 6 0.000010755 -0.000006580 -0.000030063 21 6 0.000003406 -0.000012286 0.000004020 22 6 0.000024846 0.000012570 -0.000007468 23 6 0.000004976 -0.000008665 -0.000016922 24 1 0.000021431 0.000011829 -0.000005768 25 1 0.000008599 -0.000000768 -0.000000658 26 1 0.000009755 -0.000007248 -0.000008383 27 1 0.000003274 -0.000001774 -0.000007780 28 1 -0.000013571 0.000000669 -0.000009561 29 6 0.000015083 0.000131829 0.000032418 30 1 -0.000005331 -0.000009975 0.000028060 31 1 -0.000021902 0.000024730 0.000019478 32 1 0.000034881 0.000127611 0.000220021 33 1 -0.000004438 -0.000053123 0.000005120 34 1 -0.000111155 0.000039240 -0.000008354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800328 RMS 0.000610092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659154 RMS 0.000257863 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= -3.04D-04 DEPred=-3.48D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.2561D+00 6.7183D-01 Trust test= 8.75D-01 RLast= 2.24D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00073 0.00172 0.00221 0.00288 Eigenvalues --- 0.00556 0.01258 0.01545 0.02005 0.02021 Eigenvalues --- 0.02073 0.02138 0.02165 0.02274 0.02307 Eigenvalues --- 0.02390 0.02397 0.02510 0.02770 0.02912 Eigenvalues --- 0.03359 0.03513 0.03804 0.04485 0.04752 Eigenvalues --- 0.04962 0.05169 0.05373 0.05420 0.05972 Eigenvalues --- 0.06786 0.07025 0.07921 0.10156 0.11422 Eigenvalues --- 0.12417 0.12889 0.13161 0.13475 0.13604 Eigenvalues --- 0.13984 0.14210 0.14744 0.14954 0.15276 Eigenvalues --- 0.15485 0.15673 0.15926 0.15986 0.16071 Eigenvalues --- 0.16233 0.16354 0.16540 0.16566 0.16879 Eigenvalues --- 0.17303 0.18637 0.19240 0.19767 0.20158 Eigenvalues --- 0.20471 0.21903 0.22000 0.23211 0.27437 Eigenvalues --- 0.30258 0.32563 0.33629 0.33737 0.33825 Eigenvalues --- 0.33895 0.33981 0.34041 0.34070 0.34162 Eigenvalues --- 0.34364 0.34398 0.34512 0.34583 0.34662 Eigenvalues --- 0.34809 0.34904 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35217 0.36247 0.41477 0.41630 Eigenvalues --- 0.45499 0.45724 0.46637 0.49141 0.61985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.14628087D-05 EMin= 3.70358818D-04 Quartic linear search produced a step of -0.06629. Iteration 1 RMS(Cart)= 0.00633084 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53122 -0.00007 0.00002 0.00019 0.00021 2.53143 R2 2.83744 0.00014 0.00000 0.00031 0.00032 2.83776 R3 2.06246 0.00001 0.00000 0.00005 0.00005 2.06251 R4 2.86962 -0.00011 -0.00002 0.00029 0.00027 2.86989 R5 2.06861 -0.00008 -0.00003 -0.00024 -0.00027 2.06834 R6 2.08993 -0.00006 -0.00006 -0.00017 -0.00024 2.08969 R7 2.93067 0.00001 0.00001 -0.00012 -0.00011 2.93056 R8 3.63342 0.00002 0.00003 0.00090 0.00093 3.63435 R9 2.07499 -0.00002 -0.00001 -0.00003 -0.00003 2.07495 R10 2.06921 -0.00002 0.00005 -0.00009 -0.00004 2.06917 R11 2.07155 0.00001 -0.00002 0.00004 0.00002 2.07157 R12 3.58487 0.00000 0.00006 0.00012 0.00018 3.58505 R13 3.58584 -0.00010 -0.00007 0.00012 0.00005 3.58588 R14 3.59784 0.00002 -0.00002 -0.00011 -0.00013 3.59771 R15 2.07241 0.00000 0.00001 0.00001 0.00002 2.07243 R16 2.06825 0.00003 0.00000 0.00001 0.00001 2.06826 R17 2.07197 -0.00001 0.00000 -0.00001 -0.00001 2.07196 R18 2.07264 -0.00001 -0.00001 -0.00002 -0.00002 2.07262 R19 2.07259 0.00000 -0.00001 0.00000 -0.00001 2.07258 R20 2.06636 0.00010 0.00002 -0.00006 -0.00004 2.06631 R21 2.66178 -0.00001 0.00001 0.00005 0.00006 2.66184 R22 2.65811 -0.00002 0.00000 -0.00013 -0.00013 2.65797 R23 2.63665 -0.00002 -0.00001 -0.00008 -0.00008 2.63657 R24 2.05771 0.00001 0.00000 0.00001 0.00002 2.05772 R25 2.63878 0.00001 0.00000 0.00007 0.00007 2.63885 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63613 0.00000 0.00000 -0.00005 -0.00006 2.63608 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63993 0.00002 0.00001 0.00007 0.00007 2.64001 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05479 -0.00002 0.00000 -0.00004 -0.00005 2.05474 R32 2.07742 -0.00002 0.00000 -0.00008 -0.00008 2.07733 R33 2.07545 -0.00001 0.00003 0.00002 0.00004 2.07549 R34 2.05795 0.00022 0.00001 0.00005 0.00006 2.05801 A1 2.29408 -0.00058 -0.00020 0.00053 0.00033 2.29440 A2 2.01185 0.00027 0.00012 -0.00024 -0.00011 2.01173 A3 1.97679 0.00031 0.00008 -0.00025 -0.00017 1.97662 A4 2.36826 -0.00115 -0.00049 -0.00110 -0.00158 2.36668 A5 1.98965 0.00052 0.00008 0.00015 0.00023 1.98988 A6 1.92474 0.00065 0.00034 0.00110 0.00144 1.92618 A7 1.82090 0.00003 -0.00003 0.00065 0.00067 1.82157 A8 1.89201 0.00038 0.00097 0.00016 0.00113 1.89314 A9 2.19140 -0.00059 -0.00087 -0.00146 -0.00232 2.18908 A10 1.85964 -0.00082 0.00192 -0.00229 -0.00037 1.85928 A11 1.74227 0.00086 -0.00184 0.00471 0.00288 1.74515 A12 1.92308 0.00005 0.00007 -0.00149 -0.00143 1.92165 A13 1.93625 0.00000 0.00005 0.00014 0.00019 1.93645 A14 1.95230 0.00002 -0.00009 -0.00004 -0.00013 1.95216 A15 1.93607 -0.00003 0.00000 -0.00002 -0.00003 1.93605 A16 1.87854 0.00001 -0.00001 0.00022 0.00020 1.87875 A17 1.87022 0.00001 0.00004 0.00001 0.00005 1.87027 A18 1.88728 -0.00001 0.00003 -0.00031 -0.00028 1.88699 A19 1.98746 -0.00002 0.00010 -0.00167 -0.00157 1.98589 A20 1.96070 -0.00008 -0.00008 0.00047 0.00039 1.96109 A21 1.82750 0.00008 -0.00012 0.00149 0.00137 1.82887 A22 1.95091 -0.00005 -0.00016 -0.00004 -0.00019 1.95072 A23 1.87816 0.00001 -0.00013 0.00038 0.00025 1.87841 A24 1.84695 0.00008 0.00042 -0.00043 -0.00001 1.84694 A25 1.92935 0.00000 -0.00012 0.00019 0.00007 1.92942 A26 1.96969 0.00001 0.00016 0.00022 0.00038 1.97007 A27 1.93885 0.00005 0.00004 0.00007 0.00011 1.93896 A28 1.87496 0.00000 -0.00005 0.00018 0.00013 1.87509 A29 1.87689 -0.00001 -0.00001 -0.00013 -0.00014 1.87675 A30 1.87012 -0.00004 -0.00004 -0.00056 -0.00060 1.86953 A31 1.91489 0.00002 0.00014 -0.00012 0.00002 1.91491 A32 1.92998 0.00004 0.00013 -0.00009 0.00003 1.93001 A33 1.98709 -0.00018 -0.00036 -0.00007 -0.00043 1.98666 A34 1.86933 0.00000 0.00007 -0.00004 0.00003 1.86936 A35 1.88261 0.00006 0.00004 0.00018 0.00022 1.88283 A36 1.87556 0.00006 0.00001 0.00015 0.00016 1.87572 A37 2.10274 -0.00012 -0.00009 -0.00062 -0.00070 2.10203 A38 2.13686 0.00011 0.00009 0.00055 0.00064 2.13750 A39 2.04353 0.00001 0.00000 0.00008 0.00008 2.04360 A40 2.12426 0.00001 0.00001 0.00001 0.00002 2.12428 A41 2.09203 -0.00002 -0.00002 -0.00013 -0.00014 2.09189 A42 2.06689 0.00001 0.00001 0.00012 0.00012 2.06701 A43 2.09392 -0.00001 -0.00001 -0.00006 -0.00007 2.09385 A44 2.09362 0.00000 0.00001 0.00007 0.00007 2.09369 A45 2.09564 0.00001 0.00000 -0.00001 0.00000 2.09564 A46 2.08649 0.00000 0.00000 0.00002 0.00002 2.08651 A47 2.09796 0.00000 0.00000 -0.00002 -0.00002 2.09795 A48 2.09874 0.00000 0.00000 0.00000 -0.00001 2.09873 A49 2.09530 0.00001 0.00001 0.00004 0.00005 2.09535 A50 2.09571 -0.00001 0.00000 -0.00002 -0.00002 2.09569 A51 2.09217 0.00000 0.00000 -0.00002 -0.00003 2.09215 A52 2.12287 -0.00001 -0.00001 -0.00009 -0.00009 2.12277 A53 2.09117 0.00001 0.00001 0.00002 0.00003 2.09120 A54 2.06915 0.00001 -0.00001 0.00007 0.00007 2.06921 A55 1.93963 -0.00001 -0.00001 -0.00071 -0.00072 1.93891 A56 1.92045 0.00006 0.00004 0.00030 0.00034 1.92079 A57 1.98134 -0.00002 -0.00002 0.00078 0.00076 1.98209 A58 1.85672 -0.00002 -0.00002 -0.00016 -0.00018 1.85654 A59 1.88282 -0.00004 0.00000 -0.00043 -0.00043 1.88240 A60 1.87758 0.00003 0.00001 0.00018 0.00019 1.87777 D1 -0.07899 0.00069 -0.00032 0.00570 0.00538 -0.07361 D2 3.10239 -0.00025 0.00140 0.00048 0.00188 3.10427 D3 3.09823 0.00062 -0.00036 0.00411 0.00375 3.10198 D4 -0.00357 -0.00032 0.00136 -0.00111 0.00025 -0.00332 D5 2.00339 -0.00003 0.00188 0.00139 0.00327 2.00666 D6 -2.22786 -0.00002 0.00187 0.00094 0.00282 -2.22504 D7 -0.12270 0.00004 0.00190 0.00192 0.00382 -0.11888 D8 -1.17327 0.00004 0.00192 0.00296 0.00487 -1.16840 D9 0.87867 0.00005 0.00191 0.00251 0.00442 0.88309 D10 2.98383 0.00011 0.00194 0.00348 0.00543 2.98925 D11 -2.09439 -0.00166 0.00000 0.00000 0.00000 -2.09439 D12 2.21210 -0.00091 -0.00261 0.00223 -0.00038 2.21172 D13 -0.11307 -0.00082 -0.00300 0.00614 0.00314 -0.10993 D14 1.00845 -0.00074 -0.00168 0.00507 0.00339 1.01184 D15 -0.96824 0.00001 -0.00429 0.00730 0.00301 -0.96522 D16 2.98977 0.00010 -0.00468 0.01121 0.00654 2.99631 D17 0.86855 0.00007 0.00081 0.00033 0.00114 0.86969 D18 2.96636 0.00009 0.00076 0.00068 0.00144 2.96780 D19 -1.20801 0.00007 0.00073 0.00024 0.00097 -1.20704 D20 -1.08232 0.00026 -0.00058 0.00061 0.00003 -1.08229 D21 1.01549 0.00028 -0.00063 0.00096 0.00034 1.01582 D22 3.12430 0.00026 -0.00066 0.00052 -0.00014 3.12416 D23 -2.95666 -0.00036 0.00059 -0.00307 -0.00248 -2.95914 D24 -0.85885 -0.00034 0.00054 -0.00272 -0.00218 -0.86103 D25 1.24997 -0.00036 0.00051 -0.00316 -0.00265 1.24731 D26 1.30263 -0.00016 0.00448 -0.00803 -0.00354 1.29909 D27 -0.93759 -0.00001 0.00468 -0.00694 -0.00225 -0.93984 D28 -2.93374 -0.00011 0.00430 -0.00751 -0.00320 -2.93694 D29 -2.96243 0.00031 0.00245 -0.00381 -0.00137 -2.96380 D30 1.08053 0.00046 0.00265 -0.00272 -0.00008 1.08046 D31 -0.91561 0.00036 0.00226 -0.00329 -0.00103 -0.91664 D32 -1.01083 -0.00019 0.00376 -0.00468 -0.00092 -1.01175 D33 3.03213 -0.00003 0.00396 -0.00358 0.00037 3.03250 D34 1.03598 -0.00013 0.00357 -0.00415 -0.00058 1.03540 D35 3.02970 0.00010 0.00005 0.00741 0.00746 3.03716 D36 -1.15326 0.00010 0.00001 0.00792 0.00793 -1.14533 D37 0.94750 0.00008 0.00011 0.00740 0.00751 0.95501 D38 -1.00827 -0.00007 -0.00011 0.00659 0.00647 -1.00180 D39 1.09195 -0.00007 -0.00015 0.00710 0.00695 1.09890 D40 -3.09048 -0.00009 -0.00005 0.00658 0.00653 -3.08395 D41 1.01243 0.00001 0.00023 0.00627 0.00650 1.01893 D42 3.11265 0.00000 0.00019 0.00678 0.00698 3.11963 D43 -1.06977 -0.00001 0.00029 0.00626 0.00655 -1.06322 D44 -2.99428 -0.00011 0.00009 -0.00849 -0.00840 -3.00268 D45 -0.93613 -0.00007 0.00034 -0.00867 -0.00833 -0.94446 D46 1.17738 -0.00008 0.00019 -0.00860 -0.00840 1.16898 D47 1.02962 0.00003 0.00016 -0.00656 -0.00640 1.02322 D48 3.08776 0.00007 0.00041 -0.00674 -0.00633 3.08143 D49 -1.08191 0.00005 0.00026 -0.00666 -0.00640 -1.08831 D50 -1.01003 0.00000 0.00015 -0.00674 -0.00659 -1.01662 D51 1.04811 0.00004 0.00040 -0.00692 -0.00652 1.04159 D52 -3.12156 0.00002 0.00025 -0.00684 -0.00659 -3.12815 D53 1.13217 -0.00001 0.00001 -0.00196 -0.00195 1.13022 D54 -2.02133 0.00000 0.00016 -0.00134 -0.00119 -2.02251 D55 -3.03064 0.00001 -0.00001 -0.00292 -0.00293 -3.03357 D56 0.09904 0.00002 0.00014 -0.00230 -0.00216 0.09688 D57 -0.94252 0.00000 -0.00004 -0.00300 -0.00304 -0.94556 D58 2.18717 0.00001 0.00011 -0.00238 -0.00227 2.18490 D59 3.13239 0.00001 0.00014 0.00053 0.00067 3.13306 D60 -0.00589 0.00001 0.00016 0.00062 0.00078 -0.00511 D61 0.00208 0.00000 0.00000 -0.00006 -0.00006 0.00202 D62 -3.13620 0.00000 0.00002 0.00003 0.00005 -3.13615 D63 -3.13070 0.00000 -0.00017 -0.00037 -0.00053 -3.13124 D64 0.00921 0.00000 -0.00017 -0.00048 -0.00065 0.00856 D65 -0.00064 0.00000 -0.00002 0.00023 0.00020 -0.00043 D66 3.13928 0.00000 -0.00003 0.00012 0.00008 3.13936 D67 -0.00221 0.00000 0.00002 -0.00007 -0.00005 -0.00226 D68 -3.14124 0.00000 0.00002 0.00004 0.00006 -3.14118 D69 3.13611 0.00000 0.00000 -0.00016 -0.00016 3.13595 D70 -0.00291 0.00000 0.00000 -0.00005 -0.00005 -0.00296 D71 0.00083 0.00000 -0.00003 0.00005 0.00002 0.00085 D72 -3.13930 0.00000 -0.00003 0.00004 0.00002 -3.13929 D73 3.13985 0.00000 -0.00002 -0.00006 -0.00008 3.13977 D74 -0.00028 0.00000 -0.00002 -0.00007 -0.00009 -0.00037 D75 0.00058 0.00000 0.00000 0.00011 0.00012 0.00070 D76 -3.14049 0.00000 0.00001 0.00011 0.00011 -3.14037 D77 3.14071 0.00000 0.00000 0.00012 0.00012 3.14084 D78 -0.00035 0.00000 0.00001 0.00011 0.00012 -0.00023 D79 -0.00067 0.00000 0.00002 -0.00026 -0.00024 -0.00091 D80 -3.14061 0.00000 0.00003 -0.00015 -0.00012 -3.14073 D81 3.14040 0.00000 0.00002 -0.00025 -0.00023 3.14017 D82 0.00046 0.00000 0.00002 -0.00014 -0.00012 0.00035 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.032991 0.001800 NO RMS Displacement 0.006329 0.001200 NO Predicted change in Energy=-7.340458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353868 0.323143 -0.224558 2 6 0 1.547765 0.131585 0.351962 3 6 0 2.130290 0.345803 1.738022 4 1 0 2.961582 1.057560 1.579318 5 6 0 2.772363 -0.983881 2.211956 6 1 0 3.440971 -1.392977 1.443029 7 1 0 3.360448 -0.849502 3.125755 8 1 0 2.004544 -1.741077 2.408991 9 14 0 1.230749 1.205122 3.204702 10 6 0 -0.117554 0.137986 4.006200 11 1 0 -0.520999 0.633046 4.897748 12 1 0 -0.957611 -0.062076 3.333772 13 1 0 0.282673 -0.833240 4.320382 14 6 0 0.583410 2.928504 2.744626 15 1 0 0.207350 3.434288 3.642230 16 1 0 1.392269 3.548778 2.339794 17 1 0 -0.221632 2.914987 2.004796 18 6 0 2.589369 1.491641 4.507239 19 6 0 3.663620 2.362126 4.238255 20 6 0 4.668152 2.599292 5.177023 21 6 0 4.622625 1.968237 6.421886 22 6 0 3.569355 1.102218 6.716036 23 6 0 2.569257 0.869787 5.768684 24 1 0 1.759194 0.190872 6.023917 25 1 0 3.524817 0.607163 7.683137 26 1 0 5.402146 2.151928 7.156973 27 1 0 5.484329 3.277279 4.939399 28 1 0 3.721099 2.871511 3.277564 29 6 0 -0.961061 0.778796 0.339694 30 1 0 -1.258755 1.748366 -0.084241 31 1 0 -1.753150 0.067047 0.070842 32 1 0 -0.959449 0.875053 1.424481 33 1 0 0.306334 0.083112 -1.288209 34 1 0 2.316220 -0.245831 -0.329947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339574 0.000000 3 C 2.647245 1.518680 0.000000 4 H 3.254767 2.088711 1.105817 0.000000 5 C 3.673423 2.490680 1.550785 2.145580 0.000000 6 H 3.905909 2.664386 2.197331 2.500704 1.098018 7 H 4.651798 3.455761 2.206320 2.487458 1.094956 8 H 3.731128 2.819022 2.195696 3.071913 1.096228 9 Si 3.647825 3.064491 1.923214 2.378956 2.855496 10 C 4.260967 4.015817 3.200097 4.026965 3.581832 11 H 5.205714 5.019504 4.134696 4.829136 4.546885 12 H 3.811835 3.899436 3.499702 4.437540 4.002613 13 H 4.690285 4.275477 3.387095 4.273770 3.265993 14 C 3.956849 3.804941 3.174340 3.242542 4.514645 15 H 4.965152 4.850816 4.106390 4.182132 5.305204 16 H 4.249576 3.956370 3.341534 3.040926 4.739831 17 H 3.466825 3.689167 3.493338 3.709975 4.920173 18 C 5.362160 4.494555 3.031874 2.983235 3.380831 19 C 5.918497 4.955344 3.559189 3.043796 4.011980 20 C 7.278117 6.253608 4.831737 4.269988 5.022426 21 C 8.068695 7.047839 5.548208 5.199890 5.464611 22 C 7.688834 6.747622 5.236764 5.172742 5.027299 23 C 6.412934 5.561409 4.088214 4.211884 4.015925 24 H 6.405926 5.676205 4.304720 4.685226 4.115532 25 H 8.524507 7.607959 6.112070 6.146274 5.747297 26 H 9.127791 8.077514 6.582717 6.185809 6.418898 27 H 7.855890 6.814434 5.485613 4.752005 5.740313 28 H 5.486099 4.559575 3.358581 2.598331 4.110921 29 C 1.501678 2.590991 3.420417 4.123288 4.533305 30 H 2.156735 3.268150 4.095540 4.588669 5.384015 31 H 2.142982 3.313492 4.235363 5.048298 5.115573 32 H 2.179160 2.826511 3.150381 3.928329 4.242897 33 H 1.091433 2.057586 3.543148 4.027729 4.412588 34 H 2.045890 1.094517 2.158957 2.400127 2.685900 6 7 8 9 10 6 H 0.000000 7 H 1.770146 0.000000 8 H 1.765667 1.774016 0.000000 9 Si 3.839101 2.960293 3.148334 0.000000 10 C 4.645083 3.721130 3.253498 1.897129 0.000000 11 H 5.633565 4.517027 4.267169 2.502458 1.096681 12 H 4.969279 4.394195 3.528261 2.532068 1.094478 13 H 4.308980 3.301529 2.728080 2.509683 1.096436 14 C 5.341817 4.704310 4.892572 1.897568 3.141642 15 H 6.212509 5.344121 5.615620 2.491577 3.332213 16 H 5.424234 4.882247 5.325621 2.503373 4.085337 17 H 5.682323 5.315941 5.176695 2.544174 3.424645 18 C 4.293673 2.825600 3.898094 1.903824 3.067712 19 C 4.686540 3.412349 4.789052 2.885438 4.392940 20 C 5.602401 4.220423 5.796172 4.201132 5.507435 21 C 6.122343 4.516328 6.059429 4.736818 5.626247 22 C 5.834988 4.091817 5.392921 4.220088 4.676136 23 C 4.958960 3.250694 4.292208 2.911711 3.295578 24 H 5.130447 3.470697 4.106131 3.042357 2.756113 25 H 6.553360 4.787339 5.970098 5.067216 5.196812 26 H 7.004407 5.424743 7.017302 5.823869 6.667115 27 H 6.181521 4.983021 6.610278 5.039440 6.489000 28 H 4.650790 3.741531 4.997695 2.997333 4.768472 29 C 5.031087 5.393416 4.407558 3.632362 3.816466 30 H 5.855597 6.195969 5.389021 4.160515 4.541737 31 H 5.567177 6.026727 4.780849 4.474365 4.262306 32 H 4.950556 4.952770 4.074144 2.841672 2.813775 33 H 4.411854 5.447978 4.458797 4.722255 5.311634 34 H 2.392583 3.660152 3.136031 3.972059 4.987258 11 12 13 14 15 11 H 0.000000 12 H 1.766308 0.000000 13 H 1.768964 1.762498 0.000000 14 C 3.335384 3.415466 4.089520 0.000000 15 H 3.154960 3.698221 4.321731 1.096782 0.000000 16 H 4.324953 4.421334 4.935181 1.096760 1.764506 17 H 3.696762 3.342266 4.434577 1.093446 1.770562 18 C 3.250242 4.046249 3.280371 3.032368 3.193138 19 C 4.575553 5.296284 4.652731 3.469785 3.667503 20 C 5.556205 6.490737 5.634584 4.765507 4.790779 21 C 5.528345 6.693105 5.576717 5.546135 5.419451 22 C 4.500810 5.769638 4.504157 5.293703 5.117608 23 C 3.219357 4.385883 3.197866 4.162552 4.083757 24 H 2.581289 3.831696 2.476076 4.430672 4.312818 25 H 4.911994 6.281482 4.888187 6.199144 5.943664 26 H 6.518800 7.743720 6.570120 6.579673 6.401857 27 H 6.561834 7.431549 6.658586 5.381234 5.436341 28 H 5.062719 5.522628 5.160952 3.183138 3.577168 29 C 4.581567 3.109916 4.471176 3.576357 4.395858 30 H 5.158337 3.879587 5.333048 3.576141 4.344926 31 H 5.013738 3.360991 4.797258 4.560325 5.285516 32 H 3.509186 2.126877 3.584324 2.887881 3.581831 33 H 6.265219 4.793886 5.683005 4.943358 5.962332 34 H 6.012573 4.916765 5.109396 4.746792 5.811092 16 17 18 19 20 16 H 0.000000 17 H 1.765954 0.000000 18 C 3.219111 4.023663 0.000000 19 C 3.189252 4.515438 1.408585 0.000000 20 C 4.436531 5.837181 2.448845 1.395213 0.000000 21 C 5.440293 6.623734 2.833222 2.417247 1.396419 22 C 5.465973 6.312963 2.447613 2.781304 2.411876 23 C 4.507724 5.112608 1.406538 2.401441 2.783273 24 H 4.998293 5.243836 2.163678 3.395552 3.870369 25 H 6.461592 7.183696 3.426906 3.868639 3.399470 26 H 6.421489 7.665121 3.920304 3.403759 2.158491 27 H 4.855575 6.426597 3.428711 2.155015 1.087325 28 H 2.600298 4.143303 2.167246 1.088900 2.139850 29 C 4.148658 2.807602 5.521063 6.252470 7.642120 30 H 4.018128 2.607815 5.996304 6.579548 7.970772 31 H 5.211933 3.767822 6.369345 7.209446 8.585946 32 H 3.676572 2.245545 4.741064 5.612618 6.980292 33 H 5.133469 4.375173 6.386190 6.856171 8.194867 34 H 4.730778 4.677872 5.147018 5.430045 6.629708 21 22 23 24 25 21 C 0.000000 22 C 1.394952 0.000000 23 C 2.418591 1.397031 0.000000 24 H 3.393618 2.141556 1.087324 0.000000 25 H 2.156028 1.087357 2.155735 2.458400 0.000000 26 H 1.087083 2.157647 3.405362 4.289599 2.487471 27 H 2.157288 3.399185 3.870578 4.957693 4.300849 28 H 3.393437 3.869950 3.396957 4.310145 4.957304 29 C 8.341785 7.828602 6.476524 6.328968 8.606899 30 H 8.773179 8.364922 7.048568 6.988805 9.193316 31 H 9.197868 8.576668 7.196735 6.913103 9.278776 32 H 7.571569 6.968660 5.596776 5.386459 7.703971 33 H 9.034912 8.703667 7.452478 7.455844 9.545591 34 H 7.470532 7.282408 6.204993 6.393167 8.148485 26 27 28 29 30 26 H 0.000000 27 H 2.488133 0.000000 28 H 4.288768 2.456689 0.000000 29 C 9.426091 8.303177 5.910428 0.000000 30 H 9.847114 8.546562 6.112457 1.099277 0.000000 31 H 10.283882 9.294597 6.936533 1.098304 1.759350 32 H 8.658047 7.723187 5.415468 1.089051 1.768757 33 H 10.078115 8.706173 6.346816 2.177230 2.583044 34 H 8.445482 7.086270 4.970477 3.498407 4.100932 31 32 33 34 31 H 0.000000 32 H 1.764985 0.000000 33 H 2.467539 3.096460 0.000000 34 H 4.101012 3.881290 2.250803 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849136 0.3346646 0.3234292 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7462851333 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000866 0.000014 -0.000789 Rot= 1.000000 -0.000046 0.000033 -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) = -796.928524007 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 -0.000746655 -0.002463461 0.000691563 2 6 0.001411604 0.003596334 -0.001181206 3 6 -0.002113629 0.000592610 0.000796226 4 1 0.001421494 -0.001742415 -0.000330906 5 6 0.000006748 -0.000041661 0.000020452 6 1 -0.000011810 -0.000000030 0.000000407 7 1 -0.000006416 -0.000004556 -0.000015885 8 1 -0.000012999 -0.000004028 -0.000001743 9 14 0.000005145 -0.000003179 0.000008254 10 6 0.000009993 0.000010691 -0.000005317 11 1 -0.000001725 0.000007113 0.000000158 12 1 -0.000008008 0.000006417 -0.000008247 13 1 -0.000004494 0.000001079 -0.000000590 14 6 -0.000003550 -0.000005868 -0.000000094 15 1 0.000001962 0.000007265 0.000007971 16 1 0.000004602 -0.000002004 0.000004431 17 1 -0.000000059 -0.000007387 -0.000006449 18 6 0.000005583 -0.000007768 0.000010557 19 6 -0.000008139 -0.000002825 -0.000012128 20 6 0.000013568 -0.000006616 0.000002050 21 6 0.000013774 0.000003316 -0.000014270 22 6 -0.000003630 -0.000003936 -0.000006338 23 6 0.000011323 0.000001697 0.000011431 24 1 0.000006164 0.000000538 -0.000001664 25 1 0.000010248 -0.000003646 -0.000004857 26 1 0.000009276 -0.000006190 -0.000007090 27 1 0.000005656 -0.000004167 -0.000011040 28 1 0.000002093 -0.000003064 -0.000003425 29 6 0.000027783 0.000020026 0.000007346 30 1 -0.000012446 0.000013458 0.000005523 31 1 -0.000009446 0.000006799 0.000004690 32 1 -0.000002342 0.000022317 0.000038411 33 1 -0.000008711 0.000003745 0.000003844 34 1 -0.000012960 0.000019396 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003596334 RMS 0.000577815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765369 RMS 0.000215211 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= -8.33D-06 DEPred=-7.34D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.2561D+00 1.0609D-01 Trust test= 1.13D+00 RLast= 3.54D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00074 0.00169 0.00221 0.00288 Eigenvalues --- 0.00540 0.01263 0.01557 0.02005 0.02020 Eigenvalues --- 0.02074 0.02138 0.02164 0.02260 0.02288 Eigenvalues --- 0.02389 0.02391 0.02509 0.02770 0.02913 Eigenvalues --- 0.03278 0.03511 0.03804 0.04482 0.04750 Eigenvalues --- 0.04959 0.05166 0.05381 0.05420 0.05961 Eigenvalues --- 0.06787 0.07018 0.07915 0.10155 0.11370 Eigenvalues --- 0.12423 0.12887 0.13193 0.13474 0.13608 Eigenvalues --- 0.13988 0.14237 0.14749 0.14951 0.15283 Eigenvalues --- 0.15488 0.15673 0.15926 0.15985 0.16072 Eigenvalues --- 0.16240 0.16351 0.16537 0.16565 0.16875 Eigenvalues --- 0.17376 0.18642 0.19255 0.19790 0.20162 Eigenvalues --- 0.20565 0.21901 0.22001 0.23213 0.27520 Eigenvalues --- 0.29978 0.32568 0.33628 0.33718 0.33830 Eigenvalues --- 0.33894 0.33980 0.34042 0.34069 0.34147 Eigenvalues --- 0.34352 0.34398 0.34513 0.34585 0.34663 Eigenvalues --- 0.34789 0.34897 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35215 0.36257 0.41471 0.41627 Eigenvalues --- 0.45480 0.45721 0.46579 0.46772 0.61306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.21773938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16250 -0.16250 Iteration 1 RMS(Cart)= 0.00314861 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 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 2.53143 -0.00002 0.00003 -0.00002 0.00001 2.53144 R2 2.83776 0.00000 0.00005 -0.00005 0.00000 2.83776 R3 2.06251 0.00000 0.00001 -0.00001 0.00000 2.06251 R4 2.86989 -0.00002 0.00004 0.00006 0.00010 2.86999 R5 2.06834 -0.00001 -0.00004 0.00000 -0.00005 2.06829 R6 2.08969 0.00000 -0.00004 0.00001 -0.00003 2.08966 R7 2.93056 0.00004 -0.00002 0.00023 0.00021 2.93077 R8 3.63435 -0.00001 0.00015 -0.00010 0.00005 3.63439 R9 2.07495 -0.00001 -0.00001 -0.00002 -0.00002 2.07493 R10 2.06917 -0.00001 -0.00001 -0.00004 -0.00005 2.06912 R11 2.07157 0.00001 0.00000 0.00001 0.00001 2.07159 R12 3.58505 -0.00001 0.00003 -0.00004 -0.00001 3.58504 R13 3.58588 -0.00001 0.00001 0.00004 0.00005 3.58593 R14 3.59771 0.00000 -0.00002 -0.00004 -0.00007 3.59764 R15 2.07243 0.00000 0.00000 -0.00001 0.00000 2.07242 R16 2.06826 0.00001 0.00000 -0.00001 -0.00001 2.06826 R17 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R18 2.07262 0.00001 0.00000 0.00004 0.00004 2.07266 R19 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R20 2.06631 0.00001 -0.00001 -0.00002 -0.00003 2.06629 R21 2.66184 -0.00001 0.00001 -0.00002 -0.00001 2.66182 R22 2.65797 0.00000 -0.00002 0.00001 -0.00001 2.65796 R23 2.63657 0.00000 -0.00001 0.00001 0.00000 2.63657 R24 2.05772 0.00000 0.00000 -0.00002 -0.00002 2.05770 R25 2.63885 -0.00001 0.00001 -0.00002 -0.00001 2.63884 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63608 0.00001 -0.00001 0.00003 0.00002 2.63610 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64001 -0.00001 0.00001 -0.00002 -0.00001 2.63999 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05474 0.00000 -0.00001 0.00001 0.00001 2.05475 R32 2.07733 0.00001 -0.00001 0.00004 0.00002 2.07735 R33 2.07549 0.00000 0.00001 0.00002 0.00003 2.07553 R34 2.05801 0.00003 0.00001 -0.00002 -0.00001 2.05799 A1 2.29440 -0.00008 0.00005 0.00025 0.00031 2.29471 A2 2.01173 0.00004 -0.00002 -0.00008 -0.00010 2.01164 A3 1.97662 0.00004 -0.00003 -0.00015 -0.00018 1.97645 A4 2.36668 -0.00014 -0.00026 0.00026 0.00001 2.36669 A5 1.98988 0.00009 0.00004 -0.00008 -0.00004 1.98983 A6 1.92618 0.00007 0.00023 -0.00018 0.00006 1.92624 A7 1.82157 0.00002 0.00011 0.00038 0.00049 1.82206 A8 1.89314 -0.00017 0.00018 -0.00056 -0.00038 1.89276 A9 2.18908 0.00008 -0.00038 -0.00016 -0.00054 2.18855 A10 1.85928 -0.00066 -0.00006 0.00011 0.00005 1.85932 A11 1.74515 0.00058 0.00047 0.00043 0.00090 1.74605 A12 1.92165 0.00005 -0.00023 0.00001 -0.00023 1.92143 A13 1.93645 0.00000 0.00003 -0.00009 -0.00006 1.93639 A14 1.95216 0.00000 -0.00002 0.00008 0.00006 1.95222 A15 1.93605 0.00000 0.00000 -0.00002 -0.00002 1.93602 A16 1.87875 0.00000 0.00003 -0.00004 0.00000 1.87875 A17 1.87027 0.00000 0.00001 -0.00001 0.00000 1.87027 A18 1.88699 0.00000 -0.00005 0.00008 0.00004 1.88703 A19 1.98589 -0.00002 -0.00026 -0.00026 -0.00051 1.98538 A20 1.96109 0.00000 0.00006 -0.00014 -0.00008 1.96101 A21 1.82887 0.00002 0.00022 0.00045 0.00067 1.82955 A22 1.95072 0.00000 -0.00003 0.00016 0.00012 1.95084 A23 1.87841 0.00002 0.00004 0.00010 0.00014 1.87855 A24 1.84694 -0.00001 0.00000 -0.00028 -0.00028 1.84666 A25 1.92942 0.00000 0.00001 0.00001 0.00002 1.92944 A26 1.97007 -0.00001 0.00006 -0.00008 -0.00002 1.97006 A27 1.93896 0.00001 0.00002 -0.00005 -0.00003 1.93892 A28 1.87509 0.00000 0.00002 0.00005 0.00007 1.87515 A29 1.87675 0.00000 -0.00002 0.00005 0.00003 1.87678 A30 1.86953 0.00000 -0.00010 0.00003 -0.00007 1.86946 A31 1.91491 0.00001 0.00000 0.00014 0.00014 1.91505 A32 1.93001 0.00000 0.00001 -0.00028 -0.00027 1.92974 A33 1.98666 -0.00002 -0.00007 0.00015 0.00008 1.98674 A34 1.86936 0.00000 0.00000 -0.00011 -0.00011 1.86926 A35 1.88283 0.00001 0.00004 0.00008 0.00012 1.88295 A36 1.87572 0.00001 0.00003 0.00001 0.00004 1.87576 A37 2.10203 -0.00003 -0.00011 -0.00001 -0.00013 2.10191 A38 2.13750 0.00003 0.00010 -0.00002 0.00008 2.13758 A39 2.04360 0.00000 0.00001 0.00003 0.00005 2.04365 A40 2.12428 0.00000 0.00000 -0.00002 -0.00002 2.12427 A41 2.09189 0.00000 -0.00002 0.00000 -0.00002 2.09187 A42 2.06701 0.00000 0.00002 0.00001 0.00003 2.06705 A43 2.09385 0.00000 -0.00001 -0.00001 -0.00002 2.09384 A44 2.09369 0.00000 0.00001 -0.00001 0.00000 2.09369 A45 2.09564 0.00001 0.00000 0.00002 0.00002 2.09565 A46 2.08651 0.00000 0.00000 0.00002 0.00002 2.08653 A47 2.09795 0.00000 0.00000 -0.00001 -0.00001 2.09794 A48 2.09873 0.00000 0.00000 -0.00001 -0.00001 2.09872 A49 2.09535 0.00000 0.00001 -0.00001 0.00000 2.09534 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09215 0.00000 0.00000 0.00001 0.00000 2.09215 A52 2.12277 0.00000 -0.00002 -0.00002 -0.00003 2.12274 A53 2.09120 0.00000 0.00000 -0.00002 -0.00001 2.09118 A54 2.06921 0.00000 0.00001 0.00004 0.00005 2.06926 A55 1.93891 0.00000 -0.00012 -0.00019 -0.00030 1.93860 A56 1.92079 0.00000 0.00006 0.00005 0.00011 1.92090 A57 1.98209 0.00000 0.00012 0.00020 0.00032 1.98242 A58 1.85654 0.00000 -0.00003 -0.00005 -0.00008 1.85646 A59 1.88240 -0.00001 -0.00007 -0.00007 -0.00014 1.88225 A60 1.87777 0.00000 0.00003 0.00005 0.00008 1.87785 D1 -0.07361 0.00050 0.00087 0.00153 0.00240 -0.07120 D2 3.10427 -0.00043 0.00031 0.00120 0.00150 3.10578 D3 3.10198 0.00048 0.00061 0.00040 0.00101 3.10299 D4 -0.00332 -0.00044 0.00004 0.00007 0.00011 -0.00321 D5 2.00666 -0.00001 0.00053 0.00073 0.00126 2.00792 D6 -2.22504 -0.00001 0.00046 0.00058 0.00104 -2.22400 D7 -0.11888 0.00000 0.00062 0.00082 0.00144 -0.11744 D8 -1.16840 0.00001 0.00079 0.00184 0.00263 -1.16576 D9 0.88309 0.00001 0.00072 0.00169 0.00241 0.88550 D10 2.98925 0.00002 0.00088 0.00193 0.00281 2.99207 D11 -2.09439 -0.00177 0.00000 0.00000 0.00000 -2.09440 D12 2.21172 -0.00095 -0.00006 -0.00006 -0.00013 2.21160 D13 -0.10993 -0.00091 0.00051 0.00083 0.00134 -0.10859 D14 1.01184 -0.00087 0.00055 0.00032 0.00088 1.01272 D15 -0.96522 -0.00006 0.00049 0.00026 0.00075 -0.96447 D16 2.99631 -0.00001 0.00106 0.00115 0.00221 2.99852 D17 0.86969 -0.00013 0.00019 0.00028 0.00046 0.87015 D18 2.96780 -0.00013 0.00023 0.00022 0.00045 2.96826 D19 -1.20704 -0.00012 0.00016 0.00036 0.00052 -1.20652 D20 -1.08229 0.00025 0.00001 0.00005 0.00005 -1.08224 D21 1.01582 0.00024 0.00005 -0.00001 0.00004 1.01587 D22 3.12416 0.00025 -0.00002 0.00013 0.00011 3.12427 D23 -2.95914 -0.00012 -0.00040 -0.00050 -0.00091 -2.96005 D24 -0.86103 -0.00012 -0.00035 -0.00056 -0.00091 -0.86194 D25 1.24731 -0.00012 -0.00043 -0.00042 -0.00085 1.24647 D26 1.29909 -0.00025 -0.00058 -0.00244 -0.00302 1.29607 D27 -0.93984 -0.00023 -0.00037 -0.00231 -0.00268 -0.94251 D28 -2.93694 -0.00023 -0.00052 -0.00217 -0.00269 -2.93963 D29 -2.96380 0.00033 -0.00022 -0.00165 -0.00187 -2.96567 D30 1.08046 0.00035 -0.00001 -0.00152 -0.00153 1.07893 D31 -0.91664 0.00035 -0.00017 -0.00138 -0.00154 -0.91819 D32 -1.01175 -0.00012 -0.00015 -0.00133 -0.00148 -1.01323 D33 3.03250 -0.00010 0.00006 -0.00119 -0.00113 3.03137 D34 1.03540 -0.00010 -0.00009 -0.00105 -0.00115 1.03425 D35 3.03716 0.00002 0.00121 0.00010 0.00131 3.03847 D36 -1.14533 0.00002 0.00129 0.00011 0.00140 -1.14393 D37 0.95501 0.00001 0.00122 0.00006 0.00128 0.95629 D38 -1.00180 0.00000 0.00105 -0.00018 0.00087 -1.00093 D39 1.09890 -0.00001 0.00113 -0.00017 0.00096 1.09986 D40 -3.08395 -0.00001 0.00106 -0.00022 0.00084 -3.08311 D41 1.01893 0.00000 0.00106 -0.00038 0.00068 1.01961 D42 3.11963 -0.00001 0.00113 -0.00036 0.00077 3.12040 D43 -1.06322 -0.00001 0.00106 -0.00041 0.00065 -1.06257 D44 -3.00268 -0.00002 -0.00136 -0.00640 -0.00776 -3.01044 D45 -0.94446 -0.00002 -0.00135 -0.00662 -0.00797 -0.95244 D46 1.16898 -0.00002 -0.00137 -0.00670 -0.00807 1.16091 D47 1.02322 0.00001 -0.00104 -0.00606 -0.00710 1.01612 D48 3.08143 0.00001 -0.00103 -0.00628 -0.00731 3.07412 D49 -1.08831 0.00001 -0.00104 -0.00636 -0.00740 -1.09571 D50 -1.01662 0.00000 -0.00107 -0.00609 -0.00716 -1.02379 D51 1.04159 0.00000 -0.00106 -0.00631 -0.00737 1.03422 D52 -3.12815 0.00000 -0.00107 -0.00640 -0.00747 -3.13562 D53 1.13022 0.00001 -0.00032 0.00144 0.00112 1.13134 D54 -2.02251 0.00001 -0.00019 0.00114 0.00095 -2.02156 D55 -3.03357 0.00000 -0.00048 0.00143 0.00095 -3.03262 D56 0.09688 0.00000 -0.00035 0.00114 0.00079 0.09767 D57 -0.94556 0.00000 -0.00049 0.00151 0.00102 -0.94453 D58 2.18490 0.00000 -0.00037 0.00122 0.00085 2.18575 D59 3.13306 0.00000 0.00011 -0.00022 -0.00012 3.13294 D60 -0.00511 0.00000 0.00013 -0.00028 -0.00016 -0.00527 D61 0.00202 0.00000 -0.00001 0.00005 0.00004 0.00206 D62 -3.13615 0.00000 0.00001 -0.00001 0.00000 -3.13615 D63 -3.13124 0.00000 -0.00009 0.00025 0.00016 -3.13108 D64 0.00856 0.00000 -0.00011 0.00025 0.00015 0.00870 D65 -0.00043 0.00000 0.00003 -0.00004 0.00000 -0.00044 D66 3.13936 0.00000 0.00001 -0.00003 -0.00002 3.13935 D67 -0.00226 0.00000 -0.00001 -0.00004 -0.00005 -0.00231 D68 -3.14118 0.00000 0.00001 -0.00001 0.00000 -3.14118 D69 3.13595 0.00000 -0.00003 0.00002 -0.00001 3.13595 D70 -0.00296 0.00000 -0.00001 0.00005 0.00004 -0.00292 D71 0.00085 0.00000 0.00000 0.00001 0.00002 0.00087 D72 -3.13929 0.00000 0.00000 0.00003 0.00003 -3.13925 D73 3.13977 0.00000 -0.00001 -0.00002 -0.00004 3.13973 D74 -0.00037 0.00000 -0.00001 -0.00001 -0.00002 -0.00039 D75 0.00070 0.00000 0.00002 0.00000 0.00002 0.00072 D76 -3.14037 0.00000 0.00002 -0.00006 -0.00005 -3.14042 D77 3.14084 0.00000 0.00002 -0.00001 0.00001 3.14084 D78 -0.00023 0.00000 0.00002 -0.00008 -0.00006 -0.00029 D79 -0.00091 0.00000 -0.00004 0.00001 -0.00003 -0.00094 D80 -3.14073 0.00000 -0.00002 0.00000 -0.00001 -3.14074 D81 3.14017 0.00000 -0.00004 0.00008 0.00004 3.14020 D82 0.00035 0.00000 -0.00002 0.00007 0.00005 0.00040 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013879 0.001800 NO RMS Displacement 0.003148 0.001200 NO Predicted change in Energy=-4.024251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351543 0.320531 -0.223001 2 6 0 1.546357 0.129997 0.351971 3 6 0 2.130954 0.346178 1.736913 4 1 0 2.961945 1.057886 1.576541 5 6 0 2.773769 -0.983142 2.211231 6 1 0 3.441466 -1.392770 1.441814 7 1 0 3.362950 -0.847996 3.124181 8 1 0 2.006237 -1.740249 2.409769 9 14 0 1.231830 1.205540 3.203855 10 6 0 -0.117124 0.138315 4.004124 11 1 0 -0.521604 0.633445 4.895161 12 1 0 -0.956389 -0.062077 3.330809 13 1 0 0.282967 -0.832788 4.318859 14 6 0 0.585285 2.929329 2.744085 15 1 0 0.202143 3.432172 3.640370 16 1 0 1.396329 3.551726 2.346955 17 1 0 -0.214288 2.916876 1.998349 18 6 0 2.589725 1.491643 4.507189 19 6 0 3.663505 2.363030 4.239288 20 6 0 4.667511 2.600116 5.178637 21 6 0 4.621848 1.968104 6.423006 22 6 0 3.568995 1.101199 6.716089 23 6 0 2.569451 0.868822 5.768149 24 1 0 1.759693 0.189204 6.022498 25 1 0 3.524397 0.605373 7.682789 26 1 0 5.400938 2.151745 7.158561 27 1 0 5.483342 3.278818 4.941862 28 1 0 3.721025 2.873146 3.278999 29 6 0 -0.962162 0.779169 0.341686 30 1 0 -1.260143 1.746859 -0.086354 31 1 0 -1.755099 0.066575 0.077545 32 1 0 -0.958698 0.880734 1.425978 33 1 0 0.302301 0.078121 -1.286034 34 1 0 2.313585 -0.248985 -0.330412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339581 0.000000 3 C 2.647305 1.518734 0.000000 4 H 3.255187 2.089124 1.105800 0.000000 5 C 3.673177 2.490476 1.550896 2.145701 0.000000 6 H 3.905718 2.664210 2.197377 2.500761 1.098006 7 H 4.651630 3.455667 2.206441 2.487646 1.094932 8 H 3.730456 2.818483 2.195783 3.072003 1.096236 9 Si 3.647121 3.064142 1.923239 2.379759 2.855382 10 C 4.256928 4.013161 3.199579 4.027336 3.581814 11 H 5.201527 5.017021 4.134382 4.829958 4.547121 12 H 3.806131 3.895395 3.498408 4.436790 4.001986 13 H 4.686506 4.273092 3.386954 4.274561 3.266312 14 C 3.957785 3.805539 3.174296 3.242525 4.514512 15 H 4.962889 4.850241 4.106923 4.184869 5.305723 16 H 4.258741 3.963673 3.344752 3.043670 4.741391 17 H 3.463462 3.684715 3.489555 3.704352 4.917717 18 C 5.362431 4.495391 3.032654 2.985865 3.380807 19 C 5.920551 4.957821 3.560658 3.047263 4.012669 20 C 7.280232 6.256181 4.833200 4.273467 5.023096 21 C 8.069660 7.049450 5.549294 5.203075 5.464823 22 C 7.688459 6.748059 5.237386 5.175455 5.026987 23 C 6.411990 5.561256 4.088557 4.214187 4.015367 24 H 6.403623 5.674848 4.304499 4.686848 4.114426 25 H 8.523477 7.607859 6.112471 6.148771 5.746718 26 H 9.128921 8.079290 6.583854 6.189035 6.419159 27 H 7.858921 6.817773 5.487311 4.755562 5.741292 28 H 5.489376 4.563062 3.360345 2.601871 4.111979 29 C 1.501679 2.591177 3.420747 4.123247 4.534107 30 H 2.156529 3.268458 4.097042 4.589764 5.385560 31 H 2.143072 3.313449 4.234748 5.047791 5.115190 32 H 2.179378 2.827083 3.150934 3.927531 4.245229 33 H 1.091434 2.057529 3.543168 4.028398 4.411950 34 H 2.045848 1.094492 2.159029 2.400990 2.685276 6 7 8 9 10 6 H 0.000000 7 H 1.770114 0.000000 8 H 1.765661 1.774026 0.000000 9 Si 3.839075 2.960580 3.147689 0.000000 10 C 4.644698 3.722637 3.252635 1.897123 0.000000 11 H 5.633567 4.518938 4.266330 2.502466 1.096679 12 H 4.967914 4.395117 3.527283 2.532048 1.094475 13 H 4.308954 3.303601 2.727227 2.509652 1.096436 14 C 5.341742 4.704049 4.892425 1.897592 3.141789 15 H 6.213447 5.345745 5.614541 2.491724 3.329225 16 H 5.426777 4.881520 5.327375 2.503184 4.085111 17 H 5.678671 5.313981 5.175790 2.544243 3.428261 18 C 4.294395 2.825686 3.896762 1.903790 3.067834 19 C 4.688411 3.412402 4.788588 2.885299 4.392928 20 C 5.604478 4.220444 5.795496 4.201013 5.507511 21 C 6.123810 4.516357 6.058000 4.736735 5.626453 22 C 5.835591 4.091896 5.390772 4.220073 4.676470 23 C 4.959071 3.250795 4.289892 2.911737 3.295924 24 H 5.129685 3.470801 4.103094 3.042421 2.756605 25 H 6.553566 4.787405 5.967536 5.067239 5.197249 26 H 7.006020 5.424764 7.015884 5.823785 6.667338 27 H 6.184119 4.983033 6.610051 5.039296 6.489016 28 H 4.653111 3.741535 4.997946 2.997107 4.768280 29 C 5.031852 5.394121 4.408608 3.631446 3.812904 30 H 5.856423 6.197887 5.390714 4.162743 4.541577 31 H 5.567333 6.026016 4.780328 4.471331 4.255130 32 H 4.952829 4.954700 4.077774 2.839852 2.811809 33 H 4.411239 5.447501 4.457447 4.721674 5.307101 34 H 2.391891 3.659809 3.134792 3.972012 4.984632 11 12 13 14 15 11 H 0.000000 12 H 1.766348 0.000000 13 H 1.768982 1.762454 0.000000 14 C 3.335178 3.416066 4.089600 0.000000 15 H 3.151377 3.694292 4.319347 1.096803 0.000000 16 H 4.322983 4.422988 4.934769 1.096761 1.764454 17 H 3.701353 3.346688 4.437568 1.093432 1.770644 18 C 3.250753 4.046337 3.280180 3.032038 3.196494 19 C 4.575672 5.296215 4.652700 3.468684 3.671892 20 C 5.556533 6.490762 5.634560 4.764451 4.795632 21 C 5.529079 6.693283 5.576586 5.545471 5.424052 22 C 4.501952 5.769959 4.503887 5.293524 5.121442 23 C 3.220579 4.386200 3.197487 4.162639 4.086851 24 H 2.583129 3.832158 2.475394 4.431197 4.314781 25 H 4.913429 6.281932 4.887862 6.199189 5.947210 26 H 6.519564 7.743920 6.570005 6.578963 6.406608 27 H 6.561978 7.431500 6.658628 5.379900 5.441365 28 H 5.062424 5.522356 5.160958 3.181533 3.581289 29 C 4.577058 3.105251 4.468407 3.576213 4.390370 30 H 5.157579 3.878340 5.333074 3.579836 4.343620 31 H 5.005225 3.352345 4.790753 4.558859 5.277477 32 H 3.505344 2.125389 3.584223 2.884100 3.572243 33 H 6.260541 4.787400 5.678464 4.944828 5.960634 34 H 6.010290 4.912453 5.106854 4.747761 5.811731 16 17 18 19 20 16 H 0.000000 17 H 1.765970 0.000000 18 C 3.214770 4.023438 0.000000 19 C 3.183396 4.512852 1.408577 0.000000 20 C 4.429967 5.834940 2.448826 1.395211 0.000000 21 C 5.433785 6.623139 2.833177 2.417232 1.396416 22 C 5.460301 6.314030 2.447581 2.781311 2.411897 23 C 4.503194 5.114208 1.406534 2.401464 2.783300 24 H 4.994818 5.246958 2.163669 3.395564 3.870401 25 H 6.456066 7.185657 3.426882 3.868644 3.399483 26 H 6.414701 7.664462 3.920258 3.403743 2.158483 27 H 4.848886 6.423259 3.428695 2.155013 1.087326 28 H 2.594877 4.138679 2.167219 1.088891 2.139861 29 C 4.155798 2.806000 5.520411 6.252737 7.642327 30 H 4.029316 2.609356 5.998938 6.582793 7.974037 31 H 5.218046 3.766670 6.366323 7.207988 8.584282 32 H 3.678118 2.242237 4.739028 5.610409 6.978034 33 H 5.144069 4.371792 6.386845 6.859132 8.198018 34 H 4.738677 4.672895 5.148633 5.433882 6.633850 21 22 23 24 25 21 C 0.000000 22 C 1.394963 0.000000 23 C 2.418593 1.397024 0.000000 24 H 3.393644 2.141582 1.087328 0.000000 25 H 2.156035 1.087355 2.155730 2.458443 0.000000 26 H 1.087082 2.157648 3.405357 4.289624 2.487466 27 H 2.157297 3.399210 3.870606 4.957726 4.300866 28 H 3.393429 3.869948 3.396955 4.310122 4.957300 29 C 8.341294 7.827394 6.475093 6.326783 8.605301 30 H 8.776020 8.367239 7.050670 6.990263 9.195347 31 H 9.194897 8.572438 7.192240 6.907335 9.273787 32 H 7.569357 6.966627 5.594858 5.384781 7.702055 33 H 9.036583 8.703560 7.451623 7.453253 9.544616 34 H 7.473434 7.283696 6.205434 6.392048 8.149073 26 27 28 29 30 26 H 0.000000 27 H 2.488139 0.000000 28 H 4.288768 2.456715 0.000000 29 C 9.425645 8.303878 5.911411 0.000000 30 H 9.850012 8.550114 6.116057 1.099289 0.000000 31 H 10.280933 9.293821 6.936431 1.098321 1.759318 32 H 8.655805 7.720889 5.413243 1.089043 1.768669 33 H 10.080040 8.710588 6.351328 2.177110 2.581696 34 H 8.448667 7.091519 4.975584 3.498476 4.100548 31 32 33 34 31 H 0.000000 32 H 1.765044 0.000000 33 H 2.468274 3.096662 0.000000 34 H 4.101243 3.881882 2.250661 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1853475 0.3346303 0.3234221 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7617752202 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000046 -0.000133 0.000054 Rot= 1.000000 0.000001 -0.000005 -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) = -796.928524466 A.U. after 7 cycles NFock= 7 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 -0.000718117 -0.002383842 0.000673183 2 6 0.001388417 0.003579281 -0.001147156 3 6 -0.002117543 0.000545175 0.000813572 4 1 0.001410646 -0.001730325 -0.000332024 5 6 -0.000003039 -0.000010157 0.000001236 6 1 -0.000008021 -0.000004071 -0.000003676 7 1 -0.000003075 0.000001603 -0.000002907 8 1 -0.000008173 0.000001289 -0.000002071 9 14 0.000005069 0.000001359 -0.000006244 10 6 0.000010303 0.000009613 0.000005019 11 1 -0.000000559 0.000002578 0.000004985 12 1 -0.000004257 0.000006157 0.000003391 13 1 -0.000003534 0.000000955 0.000004270 14 6 -0.000000346 0.000001628 0.000006764 15 1 0.000006060 0.000002197 0.000001093 16 1 0.000000669 -0.000005637 -0.000001416 17 1 0.000005197 0.000006810 -0.000001256 18 6 0.000001981 -0.000005380 0.000002706 19 6 -0.000003416 -0.000012453 -0.000005544 20 6 0.000012416 -0.000005096 0.000000187 21 6 0.000010867 0.000000701 -0.000009168 22 6 0.000004878 -0.000005829 -0.000007972 23 6 0.000010848 -0.000000679 0.000006528 24 1 0.000007110 0.000002656 -0.000001322 25 1 0.000009063 -0.000001440 -0.000002747 26 1 0.000009515 -0.000006172 -0.000006460 27 1 0.000006606 -0.000006245 -0.000009885 28 1 0.000003640 -0.000001324 -0.000005323 29 6 0.000005095 -0.000004832 0.000006801 30 1 -0.000007766 0.000007376 0.000003571 31 1 -0.000008675 0.000006957 0.000007058 32 1 -0.000005635 0.000008598 0.000006900 33 1 -0.000009832 0.000000396 0.000000996 34 1 -0.000006394 -0.000001849 -0.000003089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579281 RMS 0.000570920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764416 RMS 0.000214027 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= -4.59D-07 DEPred=-4.02D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.47D-02 DXMaxT set to 7.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00033 0.00073 0.00164 0.00220 0.00288 Eigenvalues --- 0.00516 0.01265 0.01566 0.02004 0.02016 Eigenvalues --- 0.02074 0.02138 0.02164 0.02274 0.02317 Eigenvalues --- 0.02385 0.02391 0.02509 0.02769 0.02909 Eigenvalues --- 0.03264 0.03503 0.03798 0.04480 0.04749 Eigenvalues --- 0.04956 0.05171 0.05383 0.05419 0.05961 Eigenvalues --- 0.06789 0.07011 0.07916 0.10151 0.11334 Eigenvalues --- 0.12425 0.12882 0.13187 0.13465 0.13606 Eigenvalues --- 0.13983 0.14226 0.14720 0.14951 0.15297 Eigenvalues --- 0.15467 0.15672 0.15926 0.15982 0.16072 Eigenvalues --- 0.16212 0.16319 0.16520 0.16586 0.16881 Eigenvalues --- 0.17405 0.18663 0.19279 0.19801 0.20144 Eigenvalues --- 0.20519 0.21896 0.22001 0.23225 0.27566 Eigenvalues --- 0.30118 0.32573 0.33622 0.33722 0.33831 Eigenvalues --- 0.33893 0.33978 0.34043 0.34064 0.34180 Eigenvalues --- 0.34349 0.34398 0.34516 0.34584 0.34661 Eigenvalues --- 0.34816 0.34935 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35211 0.36220 0.41470 0.41628 Eigenvalues --- 0.45491 0.45717 0.46641 0.48158 0.61684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.58445500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22510 -0.24285 0.01774 Iteration 1 RMS(Cart)= 0.00109235 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53144 0.00000 0.00000 0.00001 0.00000 2.53145 R2 2.83776 -0.00001 -0.00001 -0.00001 -0.00002 2.83775 R3 2.06251 0.00000 0.00000 0.00001 0.00001 2.06252 R4 2.86999 0.00000 0.00002 0.00001 0.00003 2.87002 R5 2.06829 0.00000 -0.00001 0.00001 0.00000 2.06829 R6 2.08966 0.00000 0.00000 0.00000 -0.00001 2.08965 R7 2.93077 0.00000 0.00005 -0.00001 0.00004 2.93081 R8 3.63439 -0.00001 -0.00001 -0.00003 -0.00004 3.63436 R9 2.07493 0.00000 0.00000 0.00001 0.00000 2.07493 R10 2.06912 0.00000 -0.00001 0.00000 0.00000 2.06912 R11 2.07159 0.00000 0.00000 0.00000 0.00000 2.07158 R12 3.58504 0.00000 -0.00001 -0.00001 -0.00002 3.58503 R13 3.58593 0.00000 0.00001 0.00000 0.00001 3.58593 R14 3.59764 0.00001 -0.00001 0.00002 0.00001 3.59765 R15 2.07242 0.00000 0.00000 0.00000 0.00000 2.07243 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R17 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R18 2.07266 0.00000 0.00001 -0.00002 -0.00001 2.07265 R19 2.07258 0.00000 0.00000 -0.00001 -0.00001 2.07257 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.66182 -0.00001 0.00000 -0.00002 -0.00002 2.66180 R22 2.65796 0.00000 0.00000 0.00001 0.00001 2.65797 R23 2.63657 0.00000 0.00000 0.00001 0.00001 2.63658 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63610 0.00000 0.00001 0.00000 0.00001 2.63611 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63999 0.00000 0.00000 0.00000 -0.00001 2.63998 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R32 2.07735 0.00000 0.00001 0.00000 0.00001 2.07737 R33 2.07553 0.00000 0.00001 0.00001 0.00001 2.07554 R34 2.05799 0.00000 0.00000 0.00000 -0.00001 2.05798 A1 2.29471 0.00000 0.00006 0.00003 0.00010 2.29481 A2 2.01164 0.00000 -0.00002 -0.00002 -0.00004 2.01160 A3 1.97645 0.00000 -0.00004 -0.00002 -0.00005 1.97639 A4 2.36669 0.00001 0.00003 0.00005 0.00008 2.36676 A5 1.98983 0.00002 -0.00001 -0.00002 -0.00004 1.98980 A6 1.92624 -0.00001 -0.00001 -0.00002 -0.00003 1.92621 A7 1.82206 -0.00001 0.00010 -0.00003 0.00007 1.82212 A8 1.89276 -0.00020 -0.00011 0.00002 -0.00009 1.89267 A9 2.18855 0.00019 -0.00008 0.00002 -0.00006 2.18849 A10 1.85932 -0.00064 0.00002 -0.00005 -0.00003 1.85929 A11 1.74605 0.00055 0.00015 0.00006 0.00021 1.74626 A12 1.92143 0.00001 -0.00003 -0.00003 -0.00006 1.92137 A13 1.93639 0.00000 -0.00002 0.00002 0.00000 1.93639 A14 1.95222 -0.00001 0.00001 -0.00005 -0.00003 1.95219 A15 1.93602 0.00000 -0.00001 -0.00002 -0.00002 1.93600 A16 1.87875 0.00000 0.00000 0.00003 0.00002 1.87877 A17 1.87027 0.00000 0.00000 0.00000 0.00000 1.87027 A18 1.88703 0.00000 0.00001 0.00002 0.00003 1.88706 A19 1.98538 0.00000 -0.00009 0.00004 -0.00005 1.98533 A20 1.96101 0.00000 -0.00002 -0.00014 -0.00016 1.96085 A21 1.82955 0.00000 0.00013 -0.00002 0.00011 1.82966 A22 1.95084 0.00000 0.00003 0.00005 0.00009 1.95093 A23 1.87855 0.00000 0.00003 -0.00001 0.00001 1.87856 A24 1.84666 0.00000 -0.00006 0.00008 0.00001 1.84667 A25 1.92944 0.00001 0.00000 0.00002 0.00002 1.92946 A26 1.97006 0.00000 -0.00001 -0.00001 -0.00002 1.97004 A27 1.93892 0.00000 -0.00001 0.00005 0.00004 1.93896 A28 1.87515 0.00000 0.00001 -0.00002 -0.00001 1.87514 A29 1.87678 0.00000 0.00001 -0.00003 -0.00002 1.87676 A30 1.86946 0.00000 0.00000 -0.00001 -0.00002 1.86944 A31 1.91505 0.00000 0.00003 0.00012 0.00015 1.91520 A32 1.92974 -0.00001 -0.00006 -0.00011 -0.00017 1.92957 A33 1.98674 0.00000 0.00002 -0.00001 0.00002 1.98675 A34 1.86926 0.00000 -0.00002 0.00003 0.00000 1.86926 A35 1.88295 0.00000 0.00002 0.00005 0.00007 1.88301 A36 1.87576 0.00000 0.00001 -0.00007 -0.00006 1.87570 A37 2.10191 -0.00001 -0.00002 -0.00007 -0.00008 2.10183 A38 2.13758 0.00002 0.00001 0.00008 0.00009 2.13767 A39 2.04365 0.00000 0.00001 -0.00002 -0.00001 2.04364 A40 2.12427 0.00000 0.00000 0.00002 0.00002 2.12428 A41 2.09187 0.00000 0.00000 -0.00001 -0.00001 2.09186 A42 2.06705 0.00000 0.00001 -0.00001 -0.00001 2.06704 A43 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 A44 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09367 A45 2.09565 0.00000 0.00000 0.00002 0.00002 2.09568 A46 2.08653 0.00000 0.00000 -0.00001 0.00000 2.08652 A47 2.09794 0.00000 0.00000 0.00002 0.00002 2.09795 A48 2.09872 0.00000 0.00000 -0.00001 -0.00001 2.09871 A49 2.09534 0.00000 0.00000 0.00001 0.00001 2.09535 A50 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A51 2.09215 0.00000 0.00000 0.00001 0.00001 2.09216 A52 2.12274 0.00000 -0.00001 0.00000 0.00000 2.12274 A53 2.09118 0.00000 0.00000 -0.00001 -0.00002 2.09117 A54 2.06926 0.00000 0.00001 0.00001 0.00002 2.06928 A55 1.93860 0.00000 -0.00006 -0.00004 -0.00009 1.93851 A56 1.92090 0.00000 0.00002 0.00001 0.00003 1.92092 A57 1.98242 0.00000 0.00006 0.00005 0.00011 1.98253 A58 1.85646 0.00000 -0.00002 -0.00002 -0.00004 1.85642 A59 1.88225 0.00000 -0.00002 -0.00001 -0.00003 1.88222 A60 1.87785 0.00000 0.00001 0.00000 0.00002 1.87787 D1 -0.07120 0.00046 0.00045 -0.00001 0.00043 -0.07077 D2 3.10578 -0.00046 0.00031 -0.00009 0.00021 3.10599 D3 3.10299 0.00046 0.00016 0.00012 0.00028 3.10328 D4 -0.00321 -0.00046 0.00002 0.00004 0.00006 -0.00315 D5 2.00792 0.00000 0.00023 0.00088 0.00111 2.00903 D6 -2.22400 0.00000 0.00018 0.00084 0.00103 -2.22298 D7 -0.11744 0.00000 0.00026 0.00089 0.00114 -0.11629 D8 -1.16576 0.00000 0.00051 0.00075 0.00126 -1.16450 D9 0.88550 0.00000 0.00046 0.00071 0.00117 0.88668 D10 2.99207 0.00000 0.00054 0.00076 0.00129 2.99336 D11 -2.09440 -0.00176 0.00000 0.00000 0.00000 -2.09440 D12 2.21160 -0.00095 -0.00002 0.00006 0.00004 2.21164 D13 -0.10859 -0.00091 0.00025 0.00006 0.00031 -0.10828 D14 1.01272 -0.00087 0.00014 0.00008 0.00022 1.01293 D15 -0.96447 -0.00005 0.00012 0.00014 0.00026 -0.96422 D16 2.99852 -0.00002 0.00038 0.00014 0.00053 2.99905 D17 0.87015 -0.00016 0.00008 -0.00002 0.00006 0.87022 D18 2.96826 -0.00016 0.00008 -0.00001 0.00007 2.96833 D19 -1.20652 -0.00016 0.00010 -0.00003 0.00007 -1.20645 D20 -1.08224 0.00024 0.00001 0.00003 0.00004 -1.08220 D21 1.01587 0.00024 0.00000 0.00004 0.00005 1.01591 D22 3.12427 0.00024 0.00003 0.00002 0.00005 3.12433 D23 -2.96005 -0.00008 -0.00016 0.00000 -0.00016 -2.96021 D24 -0.86194 -0.00008 -0.00017 0.00002 -0.00015 -0.86209 D25 1.24647 -0.00008 -0.00014 -0.00001 -0.00015 1.24632 D26 1.29607 -0.00023 -0.00062 -0.00030 -0.00091 1.29516 D27 -0.94251 -0.00023 -0.00056 -0.00028 -0.00085 -0.94336 D28 -2.93963 -0.00023 -0.00055 -0.00030 -0.00085 -2.94048 D29 -2.96567 0.00034 -0.00040 -0.00028 -0.00067 -2.96634 D30 1.07893 0.00034 -0.00034 -0.00026 -0.00061 1.07832 D31 -0.91819 0.00034 -0.00033 -0.00028 -0.00061 -0.91880 D32 -1.01323 -0.00012 -0.00032 -0.00031 -0.00063 -1.01386 D33 3.03137 -0.00011 -0.00026 -0.00030 -0.00056 3.03081 D34 1.03425 -0.00012 -0.00025 -0.00032 -0.00057 1.03369 D35 3.03847 0.00000 0.00016 -0.00029 -0.00012 3.03835 D36 -1.14393 0.00000 0.00017 -0.00031 -0.00013 -1.14406 D37 0.95629 0.00000 0.00016 -0.00030 -0.00014 0.95615 D38 -1.00093 0.00000 0.00008 -0.00039 -0.00031 -1.00124 D39 1.09986 0.00000 0.00009 -0.00042 -0.00032 1.09953 D40 -3.08311 0.00000 0.00007 -0.00040 -0.00033 -3.08344 D41 1.01961 0.00000 0.00004 -0.00028 -0.00024 1.01937 D42 3.12040 0.00000 0.00005 -0.00030 -0.00025 3.12015 D43 -1.06257 0.00000 0.00003 -0.00029 -0.00026 -1.06283 D44 -3.01044 0.00000 -0.00160 -0.00091 -0.00251 -3.01295 D45 -0.95244 0.00000 -0.00165 -0.00088 -0.00253 -0.95496 D46 1.16091 0.00000 -0.00167 -0.00105 -0.00272 1.15819 D47 1.01612 0.00000 -0.00148 -0.00090 -0.00238 1.01373 D48 3.07412 0.00000 -0.00153 -0.00086 -0.00240 3.07172 D49 -1.09571 0.00000 -0.00155 -0.00104 -0.00259 -1.09831 D50 -1.02379 0.00000 -0.00150 -0.00096 -0.00245 -1.02624 D51 1.03422 0.00000 -0.00154 -0.00092 -0.00246 1.03175 D52 -3.13562 0.00000 -0.00156 -0.00110 -0.00266 -3.13828 D53 1.13134 0.00000 0.00029 0.00030 0.00059 1.13193 D54 -2.02156 0.00000 0.00024 0.00043 0.00067 -2.02090 D55 -3.03262 0.00000 0.00027 0.00034 0.00060 -3.03201 D56 0.09767 0.00000 0.00022 0.00046 0.00068 0.09835 D57 -0.94453 0.00000 0.00028 0.00043 0.00072 -0.94382 D58 2.18575 0.00000 0.00023 0.00056 0.00079 2.18654 D59 3.13294 0.00000 -0.00004 0.00007 0.00003 3.13297 D60 -0.00527 0.00000 -0.00005 0.00014 0.00009 -0.00518 D61 0.00206 0.00000 0.00001 -0.00005 -0.00004 0.00202 D62 -3.13615 0.00000 0.00000 0.00002 0.00002 -3.13613 D63 -3.13108 0.00000 0.00005 -0.00009 -0.00004 -3.13112 D64 0.00870 0.00000 0.00004 -0.00010 -0.00005 0.00865 D65 -0.00044 0.00000 0.00000 0.00003 0.00003 -0.00041 D66 3.13935 0.00000 -0.00001 0.00002 0.00002 3.13936 D67 -0.00231 0.00000 -0.00001 0.00002 0.00001 -0.00231 D68 -3.14118 0.00000 0.00000 0.00004 0.00004 -3.14114 D69 3.13595 0.00000 0.00000 -0.00005 -0.00005 3.13590 D70 -0.00292 0.00000 0.00001 -0.00003 -0.00002 -0.00293 D71 0.00087 0.00000 0.00000 0.00004 0.00004 0.00091 D72 -3.13925 0.00000 0.00001 0.00003 0.00004 -3.13922 D73 3.13973 0.00000 -0.00001 0.00001 0.00001 3.13974 D74 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D75 0.00072 0.00000 0.00000 -0.00006 -0.00005 0.00067 D76 -3.14042 0.00000 -0.00001 0.00001 0.00000 -3.14042 D77 3.14084 0.00000 0.00000 -0.00005 -0.00005 3.14079 D78 -0.00029 0.00000 -0.00002 0.00002 0.00001 -0.00029 D79 -0.00094 0.00000 0.00000 0.00002 0.00002 -0.00092 D80 -3.14074 0.00000 0.00000 0.00003 0.00003 -3.14071 D81 3.14020 0.00000 0.00001 -0.00005 -0.00004 3.14017 D82 0.00040 0.00000 0.00001 -0.00004 -0.00002 0.00037 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004887 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-2.780012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350941 0.319709 -0.222644 2 6 0 1.545946 0.129614 0.352082 3 6 0 2.130996 0.346438 1.736751 4 1 0 2.961843 1.058196 1.575879 5 6 0 2.774186 -0.982658 2.211252 6 1 0 3.441703 -1.392400 1.441738 7 1 0 3.363621 -0.847124 3.123977 8 1 0 2.006825 -1.739820 2.410236 9 14 0 1.231999 1.205843 3.203720 10 6 0 -0.117260 0.138808 4.003706 11 1 0 -0.521633 0.633819 4.894859 12 1 0 -0.956565 -0.061171 3.330317 13 1 0 0.282518 -0.832502 4.318214 14 6 0 0.585941 2.929776 2.743793 15 1 0 0.200443 3.431891 3.639472 16 1 0 1.397831 3.552636 2.349140 17 1 0 -0.211702 2.917673 1.995988 18 6 0 2.589760 1.491636 4.507269 19 6 0 3.663292 2.363428 4.239752 20 6 0 4.667274 2.600354 5.179175 21 6 0 4.621827 1.967745 6.423241 22 6 0 3.569242 1.100373 6.715927 23 6 0 2.569724 0.868179 5.767922 24 1 0 1.760164 0.188215 6.021959 25 1 0 3.524822 0.604083 7.682398 26 1 0 5.400867 2.151269 7.158880 27 1 0 5.482883 3.279420 4.942685 28 1 0 3.720612 2.874049 3.279719 29 6 0 -0.962615 0.778823 0.341978 30 1 0 -1.261165 1.745622 -0.087693 31 1 0 -1.755453 0.065485 0.079528 32 1 0 -0.958664 0.882415 1.426071 33 1 0 0.301416 0.076564 -1.285502 34 1 0 2.312967 -0.249743 -0.330330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339583 0.000000 3 C 2.647364 1.518751 0.000000 4 H 3.255281 2.089188 1.105796 0.000000 5 C 3.673162 2.490428 1.550916 2.145693 0.000000 6 H 3.905675 2.664164 2.197395 2.500736 1.098006 7 H 4.651624 3.455627 2.206434 2.487624 1.094930 8 H 3.730371 2.818366 2.195786 3.071987 1.096235 9 Si 3.647117 3.064094 1.923218 2.379921 2.855323 10 C 4.256051 4.012567 3.199507 4.027467 3.582044 11 H 5.200854 5.016565 4.134329 4.830148 4.547216 12 H 3.805020 3.894720 3.498376 4.436773 4.002493 13 H 4.685260 4.272250 3.386846 4.274801 3.266535 14 C 3.958209 3.805627 3.174108 3.242182 4.514328 15 H 4.962284 4.849984 4.106994 4.185471 5.305865 16 H 4.261674 3.965762 3.345483 3.044060 4.741547 17 H 3.462413 3.683073 3.488077 3.702098 4.916751 18 C 5.362629 4.495579 3.032772 2.986530 3.380509 19 C 5.921268 4.958533 3.561065 3.048258 4.012681 20 C 7.280915 6.256842 4.833542 4.274400 5.022981 21 C 8.069961 7.049734 5.549420 5.203821 5.464386 22 C 7.688346 6.747935 5.237286 5.175984 5.026255 23 C 6.411762 5.561018 4.088403 4.214628 4.014637 24 H 6.402988 5.674224 4.304132 4.687059 4.113475 25 H 8.523149 7.607536 6.112270 6.149207 5.745837 26 H 9.129252 8.079604 6.583991 6.189794 6.418721 27 H 7.859856 6.818679 5.487763 4.756560 5.741349 28 H 5.490526 4.564225 3.361018 2.603099 4.112364 29 C 1.501670 2.591227 3.420933 4.123340 4.534389 30 H 2.156461 3.268755 4.097934 4.590623 5.386345 31 H 2.143090 3.313252 4.234361 5.047516 5.114731 32 H 2.179442 2.827231 3.151157 3.927304 4.246078 33 H 1.091439 2.057511 3.543192 4.028520 4.411783 34 H 2.045829 1.094494 2.159021 2.401120 2.685056 6 7 8 9 10 6 H 0.000000 7 H 1.770127 0.000000 8 H 1.765662 1.774044 0.000000 9 Si 3.839041 2.960548 3.147524 0.000000 10 C 4.644835 3.723240 3.252711 1.897114 0.000000 11 H 5.633617 4.519338 4.266218 2.502477 1.096680 12 H 4.968266 4.395942 3.527902 2.532029 1.094476 13 H 4.309066 3.304484 2.727058 2.509674 1.096440 14 C 5.341528 4.703723 4.892371 1.897595 3.141874 15 H 6.213661 5.346157 5.614324 2.491842 3.328362 16 H 5.427170 4.880839 5.327730 2.503047 4.085010 17 H 5.677260 5.313095 5.175490 2.544258 3.429568 18 C 4.294293 2.825270 3.896109 1.903794 3.067845 19 C 4.688734 3.412095 4.788283 2.885229 4.392860 20 C 5.604690 4.220007 5.795009 4.200976 5.507513 21 C 6.123614 4.515718 6.057103 4.736744 5.626554 22 C 5.835003 4.091104 5.389511 4.220122 4.676649 23 C 4.958471 3.250074 4.288656 2.911814 3.296107 24 H 5.128775 3.470058 4.101549 3.042531 2.756901 25 H 6.552762 4.786564 5.966062 5.067318 5.197501 26 H 7.005828 5.424128 7.014964 5.823794 6.667447 27 H 6.184574 4.982703 6.609770 5.039220 6.488969 28 H 4.653875 3.741500 4.998085 2.996978 4.768119 29 C 5.032067 5.394399 4.408949 3.631562 3.812151 30 H 5.856902 6.198854 5.391447 4.164207 4.542016 31 H 5.566999 6.025483 4.779755 4.470555 4.253025 32 H 4.953611 4.955435 4.079071 2.839656 2.811603 33 H 4.411020 5.447367 4.457146 4.721691 5.306117 34 H 2.391639 3.659641 3.134446 3.971993 4.984058 11 12 13 14 15 11 H 0.000000 12 H 1.766343 0.000000 13 H 1.768976 1.762447 0.000000 14 C 3.335449 3.416007 4.089695 0.000000 15 H 3.150650 3.692659 4.318851 1.096800 0.000000 16 H 4.322559 4.423290 4.934634 1.096754 1.764447 17 H 3.703444 3.347950 4.438558 1.093432 1.770684 18 C 3.250668 4.046337 3.280354 3.032059 3.197889 19 C 4.575402 5.296115 4.652930 3.468246 3.673319 20 C 5.556335 6.490729 5.634877 4.764125 4.797366 21 C 5.529059 6.693366 5.576928 5.545469 5.426024 22 C 4.502136 5.770137 4.504175 5.293832 5.123413 23 C 3.220816 4.386380 3.197699 4.163044 4.088571 24 H 2.583702 3.832459 2.475489 4.431854 4.316295 25 H 4.913762 6.282198 4.888154 6.199653 5.949222 26 H 6.519544 7.744013 6.570370 6.578950 6.408637 27 H 6.561685 7.431405 6.658954 5.379351 5.442957 28 H 5.062011 5.522144 5.161152 3.180642 3.582206 29 C 4.576485 3.104158 4.467346 3.576777 4.389184 30 H 5.158375 3.878153 5.333075 3.582084 4.344140 31 H 5.003272 3.349909 4.788128 4.559013 5.275549 32 H 3.505036 2.125209 3.584127 2.883380 3.569663 33 H 6.259776 4.786154 5.677006 4.945400 5.960183 34 H 6.009845 4.911796 5.106006 4.747862 5.811757 16 17 18 19 20 16 H 0.000000 17 H 1.765925 0.000000 18 C 3.213399 4.023468 0.000000 19 C 3.181343 4.511899 1.408566 0.000000 20 C 4.427776 5.834190 2.448833 1.395218 0.000000 21 C 5.431789 6.623136 2.833184 2.417226 1.396410 22 C 5.458704 6.314740 2.447579 2.781294 2.411892 23 C 4.501968 5.115100 1.406538 2.401451 2.783302 24 H 4.994017 5.248488 2.163659 3.395542 3.870399 25 H 6.454587 7.186763 3.426885 3.868628 3.399473 26 H 6.412622 7.664447 3.920265 3.403746 2.158487 27 H 4.846522 6.422007 3.428691 2.155011 1.087325 28 H 2.592638 4.136782 2.167204 1.088891 2.139863 29 C 4.158659 2.806118 5.520608 6.253209 7.642781 30 H 4.034069 2.610900 6.000650 6.584734 7.976017 31 H 5.220590 3.767089 6.365506 7.207690 8.583903 32 H 3.679022 2.241658 4.738801 5.610051 6.977699 33 H 5.147410 4.370739 6.387107 6.860057 8.198920 34 H 4.740794 4.670999 5.148920 5.434858 6.634792 21 22 23 24 25 21 C 0.000000 22 C 1.394968 0.000000 23 C 2.418598 1.397020 0.000000 24 H 3.393652 2.141586 1.087324 0.000000 25 H 2.156031 1.087356 2.155731 2.458460 0.000000 26 H 1.087082 2.157647 3.405357 4.289626 2.487448 27 H 2.157303 3.399214 3.870607 4.957723 4.300867 28 H 3.393421 3.869931 3.396942 4.310098 4.957284 29 C 8.341540 7.827410 6.475050 6.326494 8.605196 30 H 8.777881 8.368896 7.052222 6.991550 9.196906 31 H 9.194074 8.571183 7.190918 6.905585 9.272272 32 H 7.569117 6.966492 5.594765 5.384804 7.701996 33 H 9.036993 8.703433 7.451354 7.452476 9.544205 34 H 7.473876 7.283597 6.205188 6.391320 8.148707 26 27 28 29 30 26 H 0.000000 27 H 2.488166 0.000000 28 H 4.288771 2.456701 0.000000 29 C 9.425904 8.304453 5.912099 0.000000 30 H 9.851905 8.552158 6.118080 1.099294 0.000000 31 H 10.280109 9.293717 6.936609 1.098328 1.759302 32 H 8.655560 7.720475 5.412785 1.089039 1.768647 33 H 10.080495 8.711843 6.352800 2.177070 2.581116 34 H 8.449157 7.092817 4.977147 3.498483 4.100582 31 32 33 34 31 H 0.000000 32 H 1.765057 0.000000 33 H 2.468631 3.096745 0.000000 34 H 4.101145 3.882048 2.250593 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1854823 0.3346110 0.3234157 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7616800235 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000078 0.000069 0.000059 Rot= 1.000000 -0.000006 -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) = -796.928524499 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 -0.000710339 -0.002375510 0.000671010 2 6 0.001388488 0.003570885 -0.001144837 3 6 -0.002112716 0.000531329 0.000808202 4 1 0.001407681 -0.001723494 -0.000329113 5 6 -0.000004889 -0.000003700 -0.000002655 6 1 -0.000008129 -0.000003833 -0.000002697 7 1 -0.000003085 -0.000002251 -0.000003685 8 1 -0.000006814 -0.000000401 -0.000000242 9 14 0.000003632 0.000003288 -0.000003350 10 6 0.000002993 0.000005206 0.000006788 11 1 0.000002271 0.000003859 0.000004771 12 1 -0.000002217 0.000005237 0.000005738 13 1 -0.000002161 0.000002878 0.000003891 14 6 0.000002534 -0.000000426 0.000003246 15 1 0.000005496 0.000002604 0.000002225 16 1 0.000002889 -0.000000793 -0.000001484 17 1 0.000002610 0.000005462 0.000002396 18 6 0.000001797 -0.000003380 0.000001438 19 6 0.000003090 -0.000004000 -0.000003970 20 6 0.000008514 -0.000004116 -0.000005296 21 6 0.000010130 -0.000003788 -0.000007249 22 6 0.000004886 -0.000002742 -0.000004879 23 6 0.000007368 -0.000000413 0.000000497 24 1 0.000004397 0.000000752 -0.000000019 25 1 0.000008401 -0.000002406 -0.000003620 26 1 0.000010155 -0.000006067 -0.000007508 27 1 0.000008005 -0.000006598 -0.000008742 28 1 0.000005065 -0.000003186 -0.000004568 29 6 -0.000002832 -0.000000934 0.000005321 30 1 -0.000005969 0.000005390 0.000005353 31 1 -0.000008623 0.000006157 0.000007248 32 1 -0.000004012 0.000006353 0.000004018 33 1 -0.000010360 0.000001768 0.000003315 34 1 -0.000008257 -0.000003129 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570885 RMS 0.000569220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758661 RMS 0.000213315 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= -3.27D-08 DEPred=-2.78D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.64D-03 DXMaxT set to 7.47D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00031 0.00070 0.00157 0.00212 0.00288 Eigenvalues --- 0.00541 0.01265 0.01561 0.02005 0.02017 Eigenvalues --- 0.02074 0.02138 0.02164 0.02277 0.02331 Eigenvalues --- 0.02391 0.02408 0.02511 0.02763 0.02908 Eigenvalues --- 0.03261 0.03465 0.03800 0.04472 0.04747 Eigenvalues --- 0.04954 0.05169 0.05383 0.05419 0.05956 Eigenvalues --- 0.06788 0.06991 0.07911 0.10220 0.11286 Eigenvalues --- 0.12425 0.12874 0.13213 0.13383 0.13603 Eigenvalues --- 0.13933 0.14273 0.14704 0.14951 0.15289 Eigenvalues --- 0.15442 0.15662 0.15925 0.15977 0.16071 Eigenvalues --- 0.16249 0.16306 0.16488 0.16581 0.16883 Eigenvalues --- 0.17379 0.18644 0.19323 0.19765 0.20133 Eigenvalues --- 0.20539 0.21884 0.22001 0.23196 0.27558 Eigenvalues --- 0.30070 0.32558 0.33615 0.33725 0.33832 Eigenvalues --- 0.33890 0.33981 0.34038 0.34061 0.34159 Eigenvalues --- 0.34343 0.34397 0.34524 0.34580 0.34663 Eigenvalues --- 0.34806 0.34898 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35218 0.36163 0.41477 0.41641 Eigenvalues --- 0.45503 0.45734 0.46637 0.47337 0.61576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.53646957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26198 -0.28894 0.02518 0.00178 Iteration 1 RMS(Cart)= 0.00026364 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 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 2.83775 0.00000 -0.00001 -0.00001 -0.00001 2.83773 R3 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R4 2.87002 0.00000 0.00001 0.00000 0.00001 2.87003 R5 2.06829 0.00000 0.00000 0.00000 0.00000 2.06830 R6 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 R7 2.93081 0.00000 0.00000 0.00000 0.00000 2.93081 R8 3.63436 0.00000 -0.00001 -0.00001 -0.00002 3.63434 R9 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R10 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R11 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R12 3.58503 0.00000 0.00000 0.00001 0.00000 3.58503 R13 3.58593 0.00000 0.00000 -0.00001 -0.00001 3.58593 R14 3.59765 0.00000 0.00000 0.00000 0.00001 3.59766 R15 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R17 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R18 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R19 2.07257 0.00000 0.00000 0.00000 0.00000 2.07256 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.66180 0.00000 -0.00001 0.00000 0.00000 2.66180 R22 2.65797 0.00000 0.00000 0.00000 0.00000 2.65797 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63883 0.00000 0.00000 0.00000 0.00000 2.63883 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63611 0.00000 0.00000 0.00001 0.00001 2.63611 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63998 0.00000 0.00000 -0.00001 -0.00001 2.63998 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R32 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 R33 2.07554 0.00000 0.00000 0.00000 0.00001 2.07554 R34 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 A1 2.29481 0.00000 0.00002 0.00001 0.00003 2.29484 A2 2.01160 0.00000 -0.00001 -0.00001 -0.00001 2.01158 A3 1.97639 0.00000 -0.00001 -0.00001 -0.00002 1.97638 A4 2.36676 0.00001 0.00002 0.00001 0.00004 2.36680 A5 1.98980 0.00002 -0.00001 -0.00001 -0.00002 1.98978 A6 1.92621 -0.00001 -0.00001 0.00000 -0.00002 1.92619 A7 1.82212 -0.00001 0.00000 0.00000 0.00000 1.82213 A8 1.89267 -0.00021 -0.00001 -0.00001 -0.00002 1.89265 A9 2.18849 0.00019 0.00000 -0.00002 -0.00002 2.18847 A10 1.85929 -0.00064 -0.00001 0.00001 0.00000 1.85929 A11 1.74626 0.00054 0.00003 -0.00002 0.00001 1.74626 A12 1.92137 0.00001 -0.00001 0.00004 0.00004 1.92140 A13 1.93639 0.00000 0.00000 0.00000 0.00000 1.93638 A14 1.95219 0.00000 -0.00001 0.00000 -0.00001 1.95218 A15 1.93600 0.00000 0.00000 0.00000 0.00000 1.93600 A16 1.87877 0.00000 0.00001 0.00000 0.00000 1.87877 A17 1.87027 0.00000 0.00000 0.00000 0.00000 1.87027 A18 1.88706 0.00000 0.00001 0.00000 0.00001 1.88707 A19 1.98533 0.00000 0.00000 0.00002 0.00003 1.98536 A20 1.96085 0.00000 -0.00004 -0.00004 -0.00008 1.96077 A21 1.82966 0.00000 0.00001 0.00004 0.00005 1.82971 A22 1.95093 0.00000 0.00002 0.00000 0.00002 1.95095 A23 1.87856 0.00000 0.00000 -0.00003 -0.00003 1.87853 A24 1.84667 0.00000 0.00001 0.00000 0.00001 1.84668 A25 1.92946 0.00000 0.00001 -0.00001 0.00000 1.92946 A26 1.97004 0.00000 0.00000 0.00001 0.00000 1.97005 A27 1.93896 0.00000 0.00001 0.00001 0.00002 1.93898 A28 1.87514 0.00000 -0.00001 0.00000 -0.00001 1.87513 A29 1.87676 0.00000 0.00000 0.00000 -0.00001 1.87675 A30 1.86944 0.00000 0.00000 0.00000 -0.00001 1.86944 A31 1.91520 0.00000 0.00004 0.00001 0.00004 1.91524 A32 1.92957 0.00000 -0.00004 -0.00001 -0.00005 1.92952 A33 1.98675 0.00000 0.00000 0.00001 0.00001 1.98677 A34 1.86926 0.00000 0.00000 0.00001 0.00001 1.86926 A35 1.88301 0.00000 0.00001 0.00000 0.00002 1.88303 A36 1.87570 0.00000 -0.00002 -0.00001 -0.00003 1.87567 A37 2.10183 0.00000 -0.00002 0.00001 -0.00001 2.10181 A38 2.13767 0.00000 0.00002 -0.00001 0.00001 2.13768 A39 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A40 2.12428 0.00000 0.00000 0.00000 0.00001 2.12429 A41 2.09186 0.00000 0.00000 0.00001 0.00001 2.09187 A42 2.06704 0.00000 0.00000 -0.00001 -0.00001 2.06703 A43 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09568 0.00000 0.00001 0.00000 0.00001 2.09569 A46 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A47 2.09795 0.00000 0.00000 0.00000 0.00001 2.09796 A48 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A49 2.09535 0.00000 0.00000 0.00000 0.00000 2.09535 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A52 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A53 2.09117 0.00000 0.00000 0.00000 0.00000 2.09116 A54 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A55 1.93851 0.00000 -0.00001 0.00000 -0.00002 1.93850 A56 1.92092 0.00000 0.00000 0.00000 0.00001 1.92093 A57 1.98253 0.00000 0.00002 0.00001 0.00003 1.98256 A58 1.85642 0.00000 -0.00001 -0.00001 -0.00001 1.85640 A59 1.88222 0.00000 0.00000 -0.00001 -0.00001 1.88221 A60 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 D1 -0.07077 0.00046 0.00004 -0.00005 -0.00001 -0.07078 D2 3.10599 -0.00046 0.00001 -0.00003 -0.00002 3.10597 D3 3.10328 0.00046 0.00004 -0.00001 0.00003 3.10331 D4 -0.00315 -0.00046 0.00001 0.00000 0.00002 -0.00314 D5 2.00903 0.00000 0.00025 0.00026 0.00051 2.00954 D6 -2.22298 0.00000 0.00024 0.00025 0.00048 -2.22249 D7 -0.11629 0.00000 0.00025 0.00026 0.00051 -0.11578 D8 -1.16450 0.00000 0.00025 0.00022 0.00047 -1.16404 D9 0.88668 0.00000 0.00023 0.00021 0.00044 0.88712 D10 2.99336 0.00000 0.00025 0.00022 0.00047 2.99384 D11 -2.09440 -0.00176 0.00000 0.00000 0.00000 -2.09440 D12 2.21164 -0.00094 0.00001 -0.00001 0.00001 2.21165 D13 -0.10828 -0.00091 0.00004 -0.00004 0.00000 -0.10828 D14 1.01293 -0.00087 0.00003 -0.00002 0.00001 1.01295 D15 -0.96422 -0.00005 0.00004 -0.00002 0.00002 -0.96420 D16 2.99905 -0.00002 0.00007 -0.00005 0.00001 2.99906 D17 0.87022 -0.00016 0.00000 -0.00006 -0.00006 0.87016 D18 2.96833 -0.00016 0.00000 -0.00007 -0.00007 2.96826 D19 -1.20645 -0.00016 0.00000 -0.00006 -0.00006 -1.20650 D20 -1.08220 0.00024 0.00001 -0.00006 -0.00005 -1.08225 D21 1.01591 0.00024 0.00001 -0.00007 -0.00006 1.01585 D22 3.12433 0.00024 0.00001 -0.00006 -0.00005 3.12427 D23 -2.96021 -0.00008 -0.00001 -0.00006 -0.00008 -2.96028 D24 -0.86209 -0.00008 -0.00001 -0.00007 -0.00008 -0.86218 D25 1.24632 -0.00008 -0.00001 -0.00006 -0.00007 1.24624 D26 1.29516 -0.00023 -0.00015 0.00001 -0.00014 1.29502 D27 -0.94336 -0.00023 -0.00015 0.00002 -0.00012 -0.94348 D28 -2.94048 -0.00023 -0.00014 0.00001 -0.00013 -2.94061 D29 -2.96634 0.00034 -0.00012 -0.00001 -0.00014 -2.96648 D30 1.07832 0.00034 -0.00012 0.00000 -0.00012 1.07820 D31 -0.91880 0.00034 -0.00012 -0.00001 -0.00013 -0.91893 D32 -1.01386 -0.00011 -0.00012 0.00000 -0.00012 -1.01398 D33 3.03081 -0.00011 -0.00012 0.00001 -0.00011 3.03070 D34 1.03369 -0.00011 -0.00012 0.00000 -0.00012 1.03357 D35 3.03835 0.00000 -0.00008 0.00001 -0.00007 3.03828 D36 -1.14406 0.00000 -0.00009 0.00001 -0.00008 -1.14414 D37 0.95615 0.00000 -0.00008 0.00002 -0.00007 0.95608 D38 -1.00124 0.00000 -0.00012 -0.00002 -0.00013 -1.00138 D39 1.09953 0.00000 -0.00012 -0.00002 -0.00014 1.09939 D40 -3.08344 0.00000 -0.00012 -0.00001 -0.00013 -3.08358 D41 1.01937 0.00000 -0.00009 -0.00003 -0.00013 1.01924 D42 3.12015 0.00000 -0.00010 -0.00004 -0.00014 3.12001 D43 -1.06283 0.00000 -0.00010 -0.00003 -0.00013 -1.06296 D44 -3.01295 0.00000 -0.00043 -0.00007 -0.00050 -3.01345 D45 -0.95496 0.00000 -0.00043 -0.00006 -0.00049 -0.95545 D46 1.15819 0.00000 -0.00048 -0.00008 -0.00056 1.15763 D47 1.01373 0.00000 -0.00042 -0.00007 -0.00049 1.01325 D48 3.07172 0.00000 -0.00042 -0.00006 -0.00048 3.07124 D49 -1.09831 0.00000 -0.00047 -0.00008 -0.00055 -1.09885 D50 -1.02624 0.00000 -0.00044 -0.00003 -0.00047 -1.02671 D51 1.03175 0.00000 -0.00044 -0.00003 -0.00046 1.03129 D52 -3.13828 0.00000 -0.00048 -0.00004 -0.00053 -3.13881 D53 1.13193 0.00000 0.00013 0.00002 0.00015 1.13207 D54 -2.02090 0.00000 0.00015 0.00001 0.00016 -2.02074 D55 -3.03201 0.00000 0.00014 0.00005 0.00019 -3.03182 D56 0.09835 0.00000 0.00016 0.00004 0.00020 0.09854 D57 -0.94382 0.00000 0.00017 0.00004 0.00020 -0.94361 D58 2.18654 0.00000 0.00019 0.00003 0.00021 2.18676 D59 3.13297 0.00000 0.00001 0.00000 0.00001 3.13298 D60 -0.00518 0.00000 0.00003 -0.00002 0.00000 -0.00518 D61 0.00202 0.00000 -0.00001 0.00002 0.00000 0.00202 D62 -3.13613 0.00000 0.00000 -0.00001 0.00000 -3.13614 D63 -3.13112 0.00000 -0.00001 0.00001 -0.00001 -3.13113 D64 0.00865 0.00000 -0.00002 0.00001 -0.00001 0.00864 D65 -0.00041 0.00000 0.00001 -0.00001 0.00000 -0.00041 D66 3.13936 0.00000 0.00000 0.00000 0.00000 3.13937 D67 -0.00231 0.00000 0.00000 -0.00001 0.00000 -0.00231 D68 -3.14114 0.00000 0.00001 -0.00002 -0.00001 -3.14114 D69 3.13590 0.00000 -0.00001 0.00002 0.00001 3.13590 D70 -0.00293 0.00000 -0.00001 0.00001 0.00000 -0.00293 D71 0.00091 0.00000 0.00001 -0.00002 -0.00001 0.00090 D72 -3.13922 0.00000 0.00001 -0.00001 0.00000 -3.13922 D73 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D74 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D75 0.00067 0.00000 -0.00001 0.00002 0.00001 0.00068 D76 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D77 3.14079 0.00000 -0.00001 0.00001 0.00000 3.14080 D78 -0.00029 0.00000 0.00000 -0.00001 -0.00001 -0.00030 D79 -0.00092 0.00000 0.00001 -0.00001 -0.00001 -0.00092 D80 -3.14071 0.00000 0.00001 -0.00002 -0.00001 -3.14072 D81 3.14017 0.00000 -0.00001 0.00001 0.00000 3.14017 D82 0.00037 0.00000 -0.00001 0.00001 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-3.682674D-09 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) 1.5017 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5188 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1058 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5509 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9232 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8971 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8976 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9038 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0968 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0934 -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) 1.0889 -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) 1.395 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0993 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0983 -DE/DX = 0.0 ! ! R34 R(29,32) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.4827 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.256 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.239 -DE/DX = 0.0 ! ! A4 A(1,2,3) 135.6054 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.007 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.3634 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.4 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.4422 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 125.3911 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.5297 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 100.0531 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 110.0863 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9467 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.852 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9247 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6455 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1587 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1205 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.7512 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.3482 -DE/DX = 0.0 ! ! A21 A(3,9,18) 104.8318 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.7799 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.6337 -DE/DX = 0.0 ! ! A24 A(14,9,18) 105.8065 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.5501 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.8751 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.0942 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4378 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5305 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1111 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.733 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.5559 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.8326 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1005 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8887 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4699 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4257 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.4793 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.092 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7123 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8547 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4327 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9677 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9587 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0734 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.549 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2039 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.247 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0547 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0734 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8719 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6241 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.815 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5608 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.0686 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.0608 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.5905 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3649 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8432 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5939 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.0547 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 177.96 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) 177.8047 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -0.1806 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 115.1089 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -127.3671 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -6.663 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -66.7212 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 50.8028 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 171.5069 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -120.0001 -DE/DX = -0.0018 ! ! D12 D(1,2,3,5) 126.7175 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) -6.2041 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) 58.0369 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) -55.2456 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 171.8328 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 49.8597 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 170.0727 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -69.1243 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -62.0054 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.2076 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.0106 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -169.6073 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -49.3944 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 71.4087 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 74.2071 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -54.0507 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -168.4772 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -169.959 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 61.7833 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -52.6432 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -58.0897 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 173.6525 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.226 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 174.0845 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -65.5497 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 54.7834 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.3671 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.9987 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.6682 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.4054 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.7712 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.8957 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -172.6295 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -54.7153 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.3594 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.0827 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.9969 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.9284 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.7991 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.1151 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.8102 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.8547 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.7889 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.7216 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.6348 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.0768 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.2797 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.506 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.297 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1158 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6872 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.4 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.4956 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0234 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8723 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1321 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9738 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6735 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1681 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0521 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8639 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8936 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0224 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0383 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9326 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9543 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0165 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0525 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9494 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9183 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242223 RMS(Int)= 0.00515360 Iteration 2 RMS(Cart)= 0.00010473 RMS(Int)= 0.00515343 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00515343 Iteration 1 RMS(Cart)= 0.00761312 RMS(Int)= 0.00316290 Iteration 2 RMS(Cart)= 0.00466891 RMS(Int)= 0.00351776 Iteration 3 RMS(Cart)= 0.00286413 RMS(Int)= 0.00402227 Iteration 4 RMS(Cart)= 0.00175729 RMS(Int)= 0.00440433 Iteration 5 RMS(Cart)= 0.00107829 RMS(Int)= 0.00465911 Iteration 6 RMS(Cart)= 0.00066170 RMS(Int)= 0.00482183 Iteration 7 RMS(Cart)= 0.00040606 RMS(Int)= 0.00492384 Iteration 8 RMS(Cart)= 0.00024920 RMS(Int)= 0.00498719 Iteration 9 RMS(Cart)= 0.00015293 RMS(Int)= 0.00502634 Iteration 10 RMS(Cart)= 0.00009385 RMS(Int)= 0.00505047 Iteration 11 RMS(Cart)= 0.00005760 RMS(Int)= 0.00506531 Iteration 12 RMS(Cart)= 0.00003535 RMS(Int)= 0.00507444 Iteration 13 RMS(Cart)= 0.00002169 RMS(Int)= 0.00508004 Iteration 14 RMS(Cart)= 0.00001331 RMS(Int)= 0.00508348 Iteration 15 RMS(Cart)= 0.00000817 RMS(Int)= 0.00508560 Iteration 16 RMS(Cart)= 0.00000501 RMS(Int)= 0.00508689 Iteration 17 RMS(Cart)= 0.00000308 RMS(Int)= 0.00508769 Iteration 18 RMS(Cart)= 0.00000189 RMS(Int)= 0.00508818 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00508848 Iteration 20 RMS(Cart)= 0.00000071 RMS(Int)= 0.00508866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355673 0.341428 -0.219790 2 6 0 1.540470 0.106438 0.359620 3 6 0 2.132886 0.318188 1.741947 4 1 0 2.937032 1.061091 1.585797 5 6 0 2.779541 -1.006996 2.222653 6 1 0 3.452365 -1.415731 1.457235 7 1 0 3.364153 -0.866723 3.137763 8 1 0 2.014504 -1.766954 2.419921 9 14 0 1.229635 1.180686 3.204468 10 6 0 -0.110773 0.109206 4.013357 11 1 0 -0.517475 0.607120 4.901830 12 1 0 -0.949556 -0.101232 3.342499 13 1 0 0.296430 -0.857122 4.333652 14 6 0 0.570477 2.896792 2.733963 15 1 0 0.182046 3.401887 3.626694 16 1 0 1.377440 3.523011 2.334545 17 1 0 -0.227664 2.873973 1.986933 18 6 0 2.586970 1.484966 4.504288 19 6 0 3.653667 2.362916 4.229642 20 6 0 4.657131 2.613357 5.166121 21 6 0 4.618030 1.988520 6.414325 22 6 0 3.572273 1.115311 6.714086 23 6 0 2.573234 0.869579 5.768990 24 1 0 1.769066 0.185310 6.028546 25 1 0 3.532819 0.624992 7.683818 26 1 0 5.396671 2.182568 7.147687 27 1 0 5.467378 3.296882 4.924093 28 1 0 3.705934 2.867703 3.266237 29 6 0 -0.943651 0.844056 0.340841 30 1 0 -1.205994 1.822656 -0.085895 31 1 0 -1.759888 0.160160 0.071566 32 1 0 -0.941207 0.942797 1.425391 33 1 0 0.302754 0.105186 -1.284044 34 1 0 2.302213 -0.275379 -0.327322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339657 0.000000 3 C 2.647156 1.518756 0.000000 4 H 3.231327 2.089320 1.105866 0.000000 5 C 3.695797 2.499185 1.550920 2.169648 0.000000 6 H 3.935674 2.679011 2.197399 2.533129 1.098008 7 H 4.667306 3.462793 2.206430 2.511473 1.094931 8 H 3.763651 2.824738 2.195787 3.089443 1.096236 9 Si 3.632314 3.056761 1.923210 2.355760 2.855193 10 C 4.265095 4.009539 3.199529 4.011016 3.578609 11 H 5.202305 5.011735 4.134339 4.809967 4.544632 12 H 3.819617 3.891134 3.498447 4.420697 3.997578 13 H 4.708914 4.274226 3.386866 4.266500 3.262609 14 C 3.911608 3.790048 3.174022 3.207595 4.514528 15 H 4.918536 4.835191 4.106976 4.151450 5.306276 16 H 4.206079 3.949668 3.345558 3.008986 4.743350 17 H 3.409353 3.665200 3.487729 3.669162 4.915360 18 C 5.348203 4.491522 3.032835 2.969815 3.384201 19 C 5.895813 4.953217 3.561223 3.032858 4.018508 20 C 7.257564 6.253053 4.833692 4.264620 5.029543 21 C 8.055562 7.047911 5.549511 5.196206 5.470217 22 C 7.682711 6.747243 5.237309 5.167767 5.030465 23 C 6.407964 5.559700 4.088400 4.203347 4.017537 24 H 6.408101 5.674081 4.304062 4.676446 4.114301 25 H 8.523009 7.608036 6.112264 6.142556 5.749359 26 H 9.114888 8.078271 6.584090 6.184024 6.424846 27 H 7.830949 6.814246 5.487942 4.748224 5.748531 28 H 5.455153 4.556560 3.361245 2.584363 4.118320 29 C 1.501728 2.591388 3.421216 4.081265 4.563964 30 H 2.156563 3.269090 4.092987 4.532019 5.405628 31 H 2.143209 3.313340 4.238966 5.016536 5.157116 32 H 2.179486 2.827381 3.152839 3.883357 4.275662 33 H 1.091443 2.057565 3.542792 4.011130 4.434901 34 H 2.044758 1.094499 2.159368 2.418507 2.695456 6 7 8 9 10 6 H 0.000000 7 H 1.770131 0.000000 8 H 1.765663 1.774054 0.000000 9 Si 3.838585 2.958463 3.149622 0.000000 10 C 4.642752 3.714056 3.252048 1.897120 0.000000 11 H 5.631767 4.511228 4.266968 2.502480 1.096681 12 H 4.965787 4.385884 3.522986 2.532042 1.094482 13 H 4.306477 3.292592 2.727992 2.509699 1.096445 14 C 5.341645 4.704437 4.892276 1.897599 3.141909 15 H 6.213774 5.346577 5.615258 2.491877 3.328214 16 H 5.428274 4.884869 5.328871 2.503017 4.085004 17 H 5.676685 5.312096 5.172330 2.544274 3.429869 18 C 4.295053 2.828753 3.904778 1.903806 3.067825 19 C 4.690941 3.421488 4.797684 2.885234 4.392835 20 C 5.607213 4.230483 5.806222 4.200995 5.507500 21 C 6.125393 4.523326 6.069366 4.736771 5.626548 22 C 5.835669 4.094125 5.401292 4.220148 4.676646 23 C 4.958502 3.250177 4.298808 2.911841 3.296105 24 H 5.127739 3.465213 4.110201 3.042560 2.756914 25 H 6.552965 4.787512 5.977901 5.067349 5.197507 26 H 7.007805 5.432200 7.027770 5.823825 6.667443 27 H 6.187738 4.995011 6.620850 5.039232 6.488951 28 H 4.656671 3.752233 5.005720 2.996982 4.768097 29 C 5.067340 5.413567 4.459891 3.610658 3.836804 30 H 5.879516 6.205720 5.434705 4.143778 4.575946 31 H 5.618817 6.059030 4.845057 4.449022 4.273159 32 H 4.986697 4.974204 4.131352 2.816782 2.842898 33 H 4.443856 5.465267 4.489360 4.707712 5.313518 34 H 2.409958 3.672087 3.139255 3.967883 4.981155 11 12 13 14 15 11 H 0.000000 12 H 1.766344 0.000000 13 H 1.768975 1.762452 0.000000 14 C 3.335549 3.415986 4.089741 0.000000 15 H 3.150560 3.692307 4.318800 1.096800 0.000000 16 H 4.322508 4.423349 4.934630 1.096756 1.764451 17 H 3.703949 3.348213 4.438788 1.093436 1.770699 18 C 3.250574 4.046331 3.280406 3.032086 3.198190 19 C 4.575268 5.296103 4.653009 3.468161 3.673575 20 C 5.556202 6.490726 5.634974 4.764081 4.797708 21 C 5.528952 6.693369 5.577015 5.545512 5.426458 22 C 4.502063 5.770140 4.504231 5.293943 5.123871 23 C 3.220766 4.386386 3.197738 4.163174 4.088985 24 H 2.583734 3.832474 2.475477 4.432046 4.316699 25 H 4.913721 6.282208 4.888198 6.199807 5.949712 26 H 6.519435 7.744017 6.570461 6.578999 6.409091 27 H 6.561538 7.431397 6.659059 5.379255 5.443253 28 H 5.061875 5.522135 5.161241 3.180449 3.582327 29 C 4.586980 3.146991 4.513795 3.497619 4.313528 30 H 5.179670 3.939668 5.382461 3.501601 4.266608 31 H 5.007476 3.379936 4.840319 4.473043 5.188337 32 H 3.518218 2.182973 3.637230 2.795647 3.486339 33 H 6.260172 4.797477 5.699525 4.899910 5.915924 34 H 6.006121 4.906315 5.107473 4.736354 5.801004 16 17 18 19 20 16 H 0.000000 17 H 1.765912 0.000000 18 C 3.213156 4.023503 0.000000 19 C 3.180946 4.511723 1.408569 0.000000 20 C 4.427377 5.834071 2.448848 1.395226 0.000000 21 C 5.431453 6.623185 2.833198 2.417232 1.396411 22 C 5.458451 6.314934 2.447586 2.781296 2.411899 23 C 4.501782 5.115328 1.406543 2.401454 2.783314 24 H 4.993922 5.248855 2.163663 3.395547 3.870414 25 H 6.454370 7.187047 3.426893 3.868632 3.399481 26 H 6.412281 7.664501 3.920285 3.403760 2.158496 27 H 4.846079 6.421780 3.428706 2.155018 1.087328 28 H 2.592173 4.136406 2.167212 1.088894 2.139866 29 C 4.066832 2.709764 5.496393 6.210075 7.601481 30 H 3.927323 2.521708 5.964091 6.521659 7.911075 31 H 5.125687 3.658022 6.348174 7.172747 8.552824 32 H 3.586110 2.133990 4.713978 5.567173 6.937234 33 H 5.092216 4.318195 6.373870 6.835692 8.176561 34 H 4.729536 4.655585 5.150180 5.436262 6.638400 21 22 23 24 25 21 C 0.000000 22 C 1.394976 0.000000 23 C 2.418610 1.397021 0.000000 24 H 3.393668 2.141593 1.087327 0.000000 25 H 2.156039 1.087359 2.155734 2.458469 0.000000 26 H 1.087087 2.157655 3.405370 4.289643 2.487454 27 H 2.157312 3.399228 3.870622 4.957742 4.300883 28 H 3.393426 3.869936 3.396952 4.310109 4.957292 29 C 8.314403 7.815715 6.467916 6.335832 8.602678 30 H 8.729239 8.340978 7.033534 6.994159 9.179280 31 H 9.178852 8.571308 7.193043 6.923854 9.283059 32 H 7.542421 6.954967 5.587800 5.395220 7.699728 33 H 9.024048 8.699436 7.448803 7.458583 9.545997 34 H 7.479175 7.288930 6.208817 6.394806 8.154963 26 27 28 29 30 26 H 0.000000 27 H 2.488185 0.000000 28 H 4.288783 2.456698 0.000000 29 C 9.398109 8.253717 5.854207 0.000000 30 H 9.800481 8.473913 6.037876 1.099357 0.000000 31 H 10.265377 9.253076 6.885632 1.098392 1.759399 32 H 8.628465 7.671544 5.356295 1.089038 1.768685 33 H 10.067651 8.683388 6.318084 2.177087 2.581004 34 H 8.455350 7.096244 4.976250 3.497887 4.094820 31 32 33 34 31 H 0.000000 32 H 1.765107 0.000000 33 H 2.468845 3.096783 0.000000 34 H 4.104811 3.882748 2.248996 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1817510 0.3353785 0.3246160 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3229651227 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000260 -0.012338 0.000677 Rot= 1.000000 0.000241 -0.000054 -0.000429 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) = -796.927801995 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 -0.000964570 -0.002633376 0.000825324 2 6 0.002715425 0.004983680 -0.001805541 3 6 -0.005651705 0.002231684 0.002244906 4 1 0.003792341 -0.004271265 -0.000970275 5 6 0.001146660 0.001770165 -0.001209956 6 1 0.000075456 -0.000115416 -0.000015153 7 1 0.000005326 -0.000042879 -0.000045672 8 1 -0.000187502 0.000367324 -0.000098753 9 14 -0.000715494 -0.000809190 0.000638568 10 6 -0.000068791 0.000203923 0.000119411 11 1 -0.000078851 -0.000065315 0.000035983 12 1 -0.000035465 0.000063347 -0.000281200 13 1 0.000005962 0.000028003 -0.000026016 14 6 0.000035904 0.000399571 0.000011567 15 1 0.000113859 0.000029087 0.000067882 16 1 0.000044196 0.000102332 0.000037780 17 1 0.000561157 0.000498813 0.000597717 18 6 -0.000022578 0.000049476 -0.000078890 19 6 0.000024357 -0.000035847 0.000056592 20 6 0.000020998 0.000004236 -0.000015620 21 6 0.000012944 -0.000001171 -0.000011351 22 6 -0.000002366 -0.000001227 -0.000023569 23 6 -0.000000109 -0.000017367 0.000001567 24 1 0.000008062 0.000006686 0.000015477 25 1 0.000007846 -0.000001749 -0.000005243 26 1 0.000006883 -0.000005630 -0.000010930 27 1 0.000006558 -0.000008506 -0.000007197 28 1 0.000039560 0.000030327 0.000002178 29 6 -0.000461809 -0.001061961 0.000032584 30 1 0.000103865 -0.000055940 0.000015738 31 1 -0.000036384 0.000050217 -0.000090132 32 1 -0.000327365 -0.000542535 -0.000273824 33 1 0.000020788 0.000110546 -0.000009470 34 1 -0.000195157 -0.001260043 0.000275518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005651705 RMS 0.001137966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691070 RMS 0.000795486 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 --- 0.00031 0.00070 0.00157 0.00212 0.00287 Eigenvalues --- 0.00541 0.01265 0.01563 0.02005 0.02018 Eigenvalues --- 0.02074 0.02138 0.02164 0.02277 0.02330 Eigenvalues --- 0.02391 0.02408 0.02511 0.02760 0.02908 Eigenvalues --- 0.03257 0.03464 0.03804 0.04480 0.04744 Eigenvalues --- 0.04954 0.05169 0.05384 0.05419 0.05943 Eigenvalues --- 0.06788 0.06990 0.07908 0.10232 0.11284 Eigenvalues --- 0.12429 0.12876 0.13222 0.13384 0.13604 Eigenvalues --- 0.13927 0.14266 0.14706 0.14952 0.15284 Eigenvalues --- 0.15431 0.15661 0.15925 0.15977 0.16071 Eigenvalues --- 0.16250 0.16309 0.16484 0.16570 0.16885 Eigenvalues --- 0.17381 0.18643 0.19324 0.19762 0.20135 Eigenvalues --- 0.20541 0.21884 0.22001 0.23197 0.27560 Eigenvalues --- 0.30063 0.32559 0.33615 0.33725 0.33832 Eigenvalues --- 0.33890 0.33982 0.34038 0.34061 0.34159 Eigenvalues --- 0.34344 0.34397 0.34524 0.34580 0.34663 Eigenvalues --- 0.34807 0.34897 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35218 0.36163 0.41477 0.41641 Eigenvalues --- 0.45504 0.45734 0.46638 0.47347 0.61576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.62153037D-04 EMin= 3.06318543D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04796784 RMS(Int)= 0.00059554 Iteration 2 RMS(Cart)= 0.00133000 RMS(Int)= 0.00005598 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005597 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53158 0.00050 0.00000 -0.00003 -0.00003 2.53156 R2 2.83785 -0.00007 0.00000 -0.00004 -0.00004 2.83781 R3 2.06253 -0.00001 0.00000 -0.00002 -0.00002 2.06250 R4 2.87003 0.00067 0.00000 0.00056 0.00056 2.87059 R5 2.06830 0.00014 0.00000 0.00039 0.00039 2.06869 R6 2.08978 0.00003 0.00000 0.00075 0.00075 2.09054 R7 2.93081 -0.00168 0.00000 -0.00036 -0.00036 2.93045 R8 3.63434 0.00115 0.00000 0.00010 0.00010 3.63444 R9 2.07493 0.00010 0.00000 0.00009 0.00009 2.07502 R10 2.06912 -0.00004 0.00000 -0.00077 -0.00077 2.06835 R11 2.07159 -0.00015 0.00000 0.00026 0.00026 2.07185 R12 3.58504 -0.00007 0.00000 -0.00079 -0.00079 3.58425 R13 3.58594 0.00049 0.00000 0.00101 0.00101 3.58695 R14 3.59767 0.00001 0.00000 0.00013 0.00013 3.59780 R15 2.07243 0.00002 0.00000 -0.00008 -0.00008 2.07235 R16 2.06827 0.00019 0.00000 0.00007 0.00007 2.06834 R17 2.07198 -0.00003 0.00000 0.00006 0.00006 2.07205 R18 2.07265 0.00003 0.00000 0.00005 0.00005 2.07271 R19 2.07257 0.00007 0.00000 0.00012 0.00012 2.07269 R20 2.06630 -0.00082 0.00000 -0.00040 -0.00040 2.06589 R21 2.66181 0.00005 0.00000 -0.00010 -0.00010 2.66171 R22 2.65798 0.00002 0.00000 0.00002 0.00002 2.65800 R23 2.63659 0.00000 0.00000 0.00009 0.00009 2.63669 R24 2.05771 0.00001 0.00000 -0.00006 -0.00006 2.05766 R25 2.63883 -0.00002 0.00000 -0.00007 -0.00007 2.63877 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63612 -0.00001 0.00000 0.00011 0.00011 2.63624 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63999 -0.00002 0.00000 -0.00015 -0.00015 2.63983 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05475 0.00000 0.00000 0.00005 0.00005 2.05480 R32 2.07748 -0.00008 0.00000 0.00007 0.00007 2.07755 R33 2.07566 0.00002 0.00000 -0.00028 -0.00028 2.07538 R34 2.05798 -0.00033 0.00000 -0.00024 -0.00024 2.05775 A1 2.29488 0.00162 0.00000 0.00345 0.00345 2.29833 A2 2.01158 -0.00079 0.00000 -0.00212 -0.00212 2.00946 A3 1.97634 -0.00084 0.00000 -0.00135 -0.00135 1.97500 A4 2.36624 0.00286 0.00000 0.00748 0.00740 2.37364 A5 1.98806 -0.00117 0.00000 -0.00123 -0.00132 1.98674 A6 1.92667 -0.00157 0.00000 -0.00478 -0.00486 1.92181 A7 1.82222 0.00029 0.00000 0.00203 0.00142 1.82365 A8 1.90246 -0.00247 0.00000 -0.01435 -0.01439 1.88807 A9 2.17910 0.00264 0.00000 0.01109 0.01098 2.19008 A10 1.89081 -0.00188 0.00000 -0.02863 -0.02867 1.86214 A11 1.71896 0.00088 0.00000 0.02894 0.02884 1.74780 A12 1.92124 0.00028 0.00000 -0.00139 -0.00127 1.91997 A13 1.93639 0.00023 0.00000 -0.00061 -0.00061 1.93578 A14 1.95218 0.00014 0.00000 0.00138 0.00138 1.95356 A15 1.93600 -0.00062 0.00000 -0.00010 -0.00010 1.93590 A16 1.87877 -0.00010 0.00000 0.00033 0.00033 1.87910 A17 1.87027 0.00017 0.00000 -0.00059 -0.00059 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-0.97029 D32 -1.00834 -0.00090 0.00000 -0.05705 -0.05704 -1.06538 D33 3.03634 -0.00137 0.00000 -0.05906 -0.05905 2.97729 D34 1.03921 -0.00071 0.00000 -0.05359 -0.05359 0.98563 D35 3.03828 -0.00029 0.00000 0.00095 0.00095 3.03923 D36 -1.14414 -0.00028 0.00000 0.00146 0.00146 -1.14268 D37 0.95608 -0.00038 0.00000 -0.00014 -0.00014 0.95594 D38 -1.00138 0.00051 0.00000 0.00167 0.00167 -0.99971 D39 1.09939 0.00051 0.00000 0.00219 0.00219 1.10158 D40 -3.08358 0.00042 0.00000 0.00059 0.00059 -3.08299 D41 1.01924 -0.00012 0.00000 -0.00320 -0.00320 1.01604 D42 3.12001 -0.00012 0.00000 -0.00269 -0.00268 3.11733 D43 -1.06296 -0.00021 0.00000 -0.00429 -0.00429 -1.06724 D44 -3.01345 0.00027 0.00000 -0.01225 -0.01226 -3.02571 D45 -0.95546 0.00005 0.00000 -0.01588 -0.01588 -0.97134 D46 1.15763 0.00019 0.00000 -0.01464 -0.01465 1.14299 D47 1.01325 0.00009 0.00000 -0.01165 -0.01165 1.00160 D48 3.07124 -0.00013 0.00000 -0.01527 -0.01527 3.05597 D49 -1.09885 0.00000 0.00000 -0.01404 -0.01404 -1.11289 D50 -1.02671 -0.00001 0.00000 -0.01185 -0.01185 -1.03855 D51 1.03129 -0.00024 0.00000 -0.01547 -0.01547 1.01582 D52 -3.13881 -0.00010 0.00000 -0.01424 -0.01424 3.13014 D53 1.13208 0.00026 0.00000 0.00118 0.00118 1.13326 D54 -2.02074 0.00026 0.00000 -0.00026 -0.00026 -2.02100 D55 -3.03182 -0.00009 0.00000 0.00139 0.00139 -3.03043 D56 0.09854 -0.00009 0.00000 -0.00005 -0.00005 0.09850 D57 -0.94361 -0.00015 0.00000 0.00230 0.00230 -0.94131 D58 2.18676 -0.00015 0.00000 0.00086 0.00086 2.18762 D59 3.13298 0.00000 0.00000 -0.00151 -0.00151 3.13147 D60 -0.00518 0.00001 0.00000 -0.00181 -0.00181 -0.00699 D61 0.00202 0.00000 0.00000 -0.00014 -0.00014 0.00189 D62 -3.13614 0.00001 0.00000 -0.00044 -0.00044 -3.13658 D63 -3.13113 0.00000 0.00000 0.00195 0.00195 -3.12918 D64 0.00864 0.00000 0.00000 0.00201 0.00201 0.01065 D65 -0.00041 0.00000 0.00000 0.00056 0.00056 0.00015 D66 3.13937 0.00000 0.00000 0.00062 0.00062 3.13998 D67 -0.00231 0.00000 0.00000 -0.00032 -0.00032 -0.00262 D68 -3.14114 0.00000 0.00000 -0.00023 -0.00023 -3.14137 D69 3.13590 -0.00001 0.00000 -0.00002 -0.00002 3.13588 D70 -0.00293 0.00000 0.00000 0.00007 0.00007 -0.00287 D71 0.00090 0.00000 0.00000 0.00036 0.00036 0.00127 D72 -3.13922 0.00000 0.00000 0.00042 0.00042 -3.13880 D73 3.13974 0.00000 0.00000 0.00028 0.00028 3.14001 D74 -0.00038 0.00000 0.00000 0.00033 0.00033 -0.00005 D75 0.00068 0.00000 0.00000 0.00005 0.00005 0.00073 D76 -3.14042 0.00000 0.00000 -0.00011 -0.00011 -3.14053 D77 3.14080 0.00000 0.00000 -0.00001 -0.00001 3.14079 D78 -0.00030 0.00000 0.00000 -0.00017 -0.00017 -0.00047 D79 -0.00092 0.00000 0.00000 -0.00052 -0.00052 -0.00145 D80 -3.14072 0.00000 0.00000 -0.00058 -0.00058 -3.14130 D81 3.14017 0.00000 0.00000 -0.00036 -0.00036 3.13981 D82 0.00038 0.00000 0.00000 -0.00042 -0.00042 -0.00004 Item Value Threshold Converged? Maximum Force 0.002821 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.219818 0.001800 NO RMS Displacement 0.048229 0.001200 NO Predicted change in Energy=-3.476965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323490 0.279679 -0.214793 2 6 0 1.513738 0.077603 0.365826 3 6 0 2.124569 0.350213 1.729676 4 1 0 2.924272 1.088643 1.532150 5 6 0 2.824797 -0.945892 2.213977 6 1 0 3.483206 -1.350575 1.433942 7 1 0 3.434616 -0.772167 3.106119 8 1 0 2.088912 -1.723387 2.450643 9 14 0 1.230699 1.204914 3.202569 10 6 0 -0.120933 0.135990 3.995013 11 1 0 -0.525649 0.624433 4.889576 12 1 0 -0.959107 -0.056558 3.317990 13 1 0 0.276515 -0.838684 4.302118 14 6 0 0.594001 2.935989 2.754353 15 1 0 0.199963 3.427868 3.652029 16 1 0 1.414429 3.560089 2.379637 17 1 0 -0.193558 2.940235 1.996150 18 6 0 2.588085 1.486091 4.507632 19 6 0 3.661335 2.359663 4.245109 20 6 0 4.663537 2.593873 5.187197 21 6 0 4.616228 1.956960 6.428957 22 6 0 3.563779 1.087636 6.716624 23 6 0 2.566417 0.857830 5.765888 24 1 0 1.757123 0.175889 6.015568 25 1 0 3.517966 0.587899 7.681249 26 1 0 5.393629 2.138641 7.166779 27 1 0 5.479125 3.274269 4.954467 28 1 0 3.720202 2.873694 3.287021 29 6 0 -0.975086 0.805387 0.325989 30 1 0 -1.233599 1.769409 -0.134987 31 1 0 -1.792750 0.115033 0.079048 32 1 0 -0.974630 0.942012 1.406296 33 1 0 0.264740 -0.011136 -1.265123 34 1 0 2.264525 -0.354898 -0.303230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339643 0.000000 3 C 2.651381 1.519052 0.000000 4 H 3.235784 2.090962 1.106264 0.000000 5 C 3.695603 2.486379 1.550728 2.148049 0.000000 6 H 3.919166 2.656947 2.196824 2.504363 1.098055 7 H 4.670540 3.452693 2.206934 2.490069 1.094522 8 H 3.772736 2.814400 2.195651 3.073917 1.096373 9 Si 3.654785 3.065625 1.923261 2.381598 2.853845 10 C 4.235637 3.980773 3.196861 4.030696 3.608308 11 H 5.185988 4.992237 4.133258 4.836295 4.566206 12 H 3.773416 3.853341 3.492459 4.425081 4.040754 13 H 4.653539 4.226665 3.383229 4.289281 3.296296 14 C 3.993118 3.836842 3.174719 3.215064 4.509708 15 H 4.987852 4.873337 4.107494 4.169859 5.299767 16 H 4.322303 4.024054 3.351127 3.017600 4.724453 17 H 3.497737 3.710456 3.486106 3.655756 4.925434 18 C 5.374487 4.504732 3.036791 3.020675 3.351332 19 C 5.946282 4.986864 3.567484 3.085271 3.968877 20 C 7.305683 6.284781 4.840953 4.318580 4.975032 21 C 8.085807 7.065336 5.556369 5.253132 5.422346 22 C 7.693946 6.749479 5.242592 5.223767 4.995515 23 C 6.413542 5.556757 4.091932 4.255099 3.992023 24 H 6.394018 5.655836 4.305145 4.721905 4.104926 25 H 8.523329 7.602153 6.117129 6.197953 5.720495 26 H 9.146018 8.096567 6.591458 6.240934 6.375225 27 H 7.891095 6.855552 5.495673 4.797550 5.689069 28 H 5.525329 4.606516 3.367391 2.626687 4.067237 29 C 1.501704 2.593358 3.432985 4.091461 4.590271 30 H 2.156430 3.265101 4.094921 4.531080 5.418585 31 H 2.142878 3.319113 4.257379 5.030877 5.196656 32 H 2.179847 2.832271 3.171724 3.903688 4.318816 33 H 1.091430 2.056178 3.543778 4.013399 4.419480 34 H 2.044046 1.094703 2.156265 2.426458 2.645659 6 7 8 9 10 6 H 0.000000 7 H 1.770054 0.000000 8 H 1.765425 1.773524 0.000000 9 Si 3.838275 2.962331 3.142748 0.000000 10 C 4.664630 3.775819 3.275022 1.896701 0.000000 11 H 5.649157 4.562336 4.277450 2.503539 1.096638 12 H 4.995825 4.456657 3.580647 2.529800 1.094518 13 H 4.332590 3.377639 2.737781 2.509136 1.096479 14 C 5.335319 4.684364 4.902732 1.898132 3.144895 15 H 6.207505 5.329287 5.616661 2.491176 3.325218 16 H 5.411913 4.835016 5.326827 2.501565 4.085491 17 H 5.678532 5.308259 5.212063 2.548587 3.444491 18 C 4.277322 2.789370 3.844622 1.903876 3.069907 19 C 4.658353 3.340218 4.729050 2.885884 4.394636 20 C 5.571246 4.143834 5.723299 4.201468 5.509415 21 C 6.097024 4.459326 5.979904 4.736766 5.628562 22 C 5.818771 4.063410 5.317487 4.219668 4.678665 23 C 4.948061 3.238060 4.228656 2.911221 3.298318 24 H 5.128426 3.489654 4.052903 3.041213 2.758864 25 H 6.541233 4.773734 5.894359 5.066642 5.199437 26 H 6.977805 5.366516 6.933855 5.823812 6.669416 27 H 6.145484 4.895922 6.537525 5.039891 6.490763 28 H 4.618931 3.661501 4.949120 2.998263 4.769758 29 C 5.074653 5.446400 4.505212 3.646893 3.826147 30 H 5.868908 6.225481 5.470300 4.186968 4.578534 31 H 5.640874 6.105379 4.906277 4.481682 4.257956 32 H 5.012886 5.026854 4.192887 2.856429 2.842520 33 H 4.408807 5.452985 4.479546 4.729919 5.276307 34 H 2.343998 3.628621 3.080166 3.973971 4.940271 11 12 13 14 15 11 H 0.000000 12 H 1.766782 0.000000 13 H 1.768978 1.762666 0.000000 14 C 3.340072 3.418358 4.092008 0.000000 15 H 3.149171 3.687310 4.316473 1.096828 0.000000 16 H 4.322242 4.426547 4.933557 1.096821 1.763914 17 H 3.720905 3.363644 4.451818 1.093224 1.770475 18 C 3.253256 4.046923 3.284839 3.025320 3.194633 19 C 4.577903 5.295863 4.657218 3.458764 3.670682 20 C 5.558321 6.490983 5.640193 4.753620 4.793306 21 C 5.530300 6.694530 5.583205 5.535298 5.420174 22 C 4.502897 5.772036 4.510727 5.285412 5.117000 23 C 3.222308 4.388352 3.203816 4.156743 4.083332 24 H 2.584589 3.835214 2.481425 4.427926 4.311198 25 H 4.913816 6.284707 4.894963 6.191720 5.942153 26 H 6.520455 7.745278 6.576899 6.568234 6.402323 27 H 6.563776 7.431238 6.664015 5.368368 5.439622 28 H 5.065037 5.521166 5.164412 3.171868 3.582237 29 C 4.589233 3.113723 4.480968 3.591441 4.395531 30 H 5.201768 3.915680 5.363813 3.612384 4.375737 31 H 5.000621 3.348903 4.798516 4.561977 5.264217 32 H 3.526425 2.156839 3.622433 2.872943 3.549995 33 H 6.237706 4.743921 5.628423 4.995013 6.000778 34 H 5.975734 4.857370 5.039392 4.792641 5.849429 16 17 18 19 20 16 H 0.000000 17 H 1.765475 0.000000 18 C 3.194887 4.019902 0.000000 19 C 3.157467 4.500565 1.408514 0.000000 20 C 4.401440 5.821866 2.448774 1.395276 0.000000 21 C 5.405417 6.614427 2.833121 2.417267 1.396375 22 C 5.435273 6.311306 2.447528 2.781359 2.411921 23 C 4.482854 5.115154 1.406552 2.401482 2.783279 24 H 4.978980 5.253807 2.163561 3.395499 3.870412 25 H 6.431631 7.185349 3.426846 3.868689 3.399494 26 H 6.385239 7.654712 3.920200 3.403799 2.158475 27 H 4.820083 6.406446 3.428609 2.155006 1.087329 28 H 2.571201 4.121685 2.167261 1.088865 2.139825 29 C 4.185169 2.820958 5.535854 6.266712 7.656638 30 H 4.067176 2.644667 6.019920 6.595000 7.986338 31 H 5.239000 3.770208 6.378391 7.220906 8.597761 32 H 3.675503 2.225061 4.754707 5.617897 6.986615 33 H 5.230651 4.422277 6.400337 6.893490 8.232128 34 H 4.821573 4.710332 5.161233 5.477893 6.677972 21 22 23 24 25 21 C 0.000000 22 C 1.395036 0.000000 23 C 2.418568 1.396940 0.000000 24 H 3.393756 2.141674 1.087354 0.000000 25 H 2.156094 1.087353 2.155670 2.458619 0.000000 26 H 1.087080 2.157684 3.405305 4.289738 2.487488 27 H 2.157317 3.399281 3.870588 4.957740 4.300939 28 H 3.393379 3.869967 3.397014 4.310080 4.957317 29 C 8.356741 7.843544 6.491340 6.342913 8.621755 30 H 8.794373 8.391914 7.077529 7.022325 9.223170 31 H 9.208096 8.584625 7.203765 6.917194 9.285514 32 H 7.583859 6.986984 5.617129 5.412467 7.725531 33 H 9.055811 8.706277 7.449023 7.434423 9.538338 34 H 7.496502 7.283360 6.196454 6.361321 8.137069 26 27 28 29 30 26 H 0.000000 27 H 2.488229 0.000000 28 H 4.288727 2.456552 0.000000 29 C 9.441107 8.317153 5.923794 0.000000 30 H 9.867738 8.557324 6.121252 1.099393 0.000000 31 H 10.294414 9.307559 6.949384 1.098245 1.759381 32 H 8.670052 7.725276 5.413868 1.088913 1.768390 33 H 10.100694 8.755970 6.401913 2.176124 2.587000 34 H 8.474082 7.151775 5.043086 3.498179 4.096078 31 32 33 34 31 H 0.000000 32 H 1.764881 0.000000 33 H 2.460890 3.095321 0.000000 34 H 4.102250 3.885432 2.245563 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1882475 0.3342189 0.3224820 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.4679547792 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005751 0.006200 0.001666 Rot= 1.000000 -0.000252 -0.000061 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) = -796.928114241 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 -0.000960635 -0.002588097 0.000947266 2 6 0.001923711 0.003783901 -0.001844847 3 6 -0.002299339 0.000542161 0.000912026 4 1 0.001528399 -0.001904495 -0.000418316 5 6 0.000129528 -0.000006090 0.000150864 6 1 -0.000028191 0.000024912 0.000014159 7 1 -0.000022296 0.000000882 0.000014222 8 1 -0.000033166 0.000011091 0.000000441 9 14 -0.000084764 0.000039701 0.000071696 10 6 -0.000031409 0.000045315 -0.000082127 11 1 -0.000001080 0.000024120 -0.000009420 12 1 -0.000001921 0.000010557 -0.000043179 13 1 -0.000023642 0.000004280 -0.000008470 14 6 0.000019130 -0.000042834 0.000006119 15 1 -0.000013815 0.000003649 -0.000007060 16 1 -0.000020542 -0.000007595 0.000006204 17 1 -0.000093261 -0.000106599 -0.000090288 18 6 -0.000029657 -0.000062127 0.000072989 19 6 0.000020420 0.000007425 0.000012283 20 6 -0.000000380 -0.000020899 -0.000034279 21 6 -0.000015584 -0.000020233 0.000021711 22 6 0.000057552 0.000011808 0.000008775 23 6 -0.000026122 0.000002126 -0.000045589 24 1 0.000010741 0.000011966 0.000003483 25 1 0.000010338 0.000000077 -0.000000554 26 1 0.000013857 -0.000007043 -0.000009650 27 1 0.000008066 -0.000007762 -0.000000795 28 1 -0.000009494 -0.000008309 -0.000007338 29 6 0.000048805 0.000139172 0.000032132 30 1 -0.000011664 0.000004719 0.000028796 31 1 -0.000001249 0.000026935 0.000018712 32 1 0.000068033 0.000113928 0.000293065 33 1 -0.000015877 -0.000033855 0.000003376 34 1 -0.000114491 0.000007214 -0.000016405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783901 RMS 0.000647442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753661 RMS 0.000299375 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= -3.12D-04 DEPred=-3.48D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.2561D+00 6.7166D-01 Trust test= 8.98D-01 RLast= 2.24D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00070 0.00157 0.00213 0.00288 Eigenvalues --- 0.00529 0.01265 0.01558 0.01998 0.02005 Eigenvalues --- 0.02074 0.02138 0.02164 0.02277 0.02335 Eigenvalues --- 0.02391 0.02410 0.02511 0.02754 0.02901 Eigenvalues --- 0.03294 0.03463 0.03824 0.04473 0.04743 Eigenvalues --- 0.04966 0.05169 0.05374 0.05425 0.05957 Eigenvalues --- 0.06788 0.06990 0.07909 0.10191 0.11299 Eigenvalues --- 0.12425 0.12869 0.13257 0.13386 0.13600 Eigenvalues --- 0.13935 0.14283 0.14703 0.14953 0.15292 Eigenvalues --- 0.15455 0.15662 0.15926 0.15977 0.16071 Eigenvalues --- 0.16263 0.16298 0.16491 0.16585 0.16877 Eigenvalues --- 0.17401 0.18652 0.19308 0.19769 0.20125 Eigenvalues --- 0.20602 0.21884 0.22002 0.23200 0.27475 Eigenvalues --- 0.30450 0.32558 0.33619 0.33755 0.33830 Eigenvalues --- 0.33891 0.33989 0.34040 0.34067 0.34173 Eigenvalues --- 0.34347 0.34398 0.34525 0.34591 0.34679 Eigenvalues --- 0.34832 0.34914 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35219 0.36161 0.41480 0.41644 Eigenvalues --- 0.45513 0.45736 0.46651 0.50720 0.62708 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.13355509D-05 EMin= 3.06936401D-04 Quartic linear search produced a step of -0.04456. Iteration 1 RMS(Cart)= 0.01320158 RMS(Int)= 0.00009752 Iteration 2 RMS(Cart)= 0.00010989 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53156 -0.00018 0.00000 0.00018 0.00019 2.53174 R2 2.83781 0.00011 0.00000 0.00002 0.00003 2.83784 R3 2.06250 0.00001 0.00000 0.00007 0.00007 2.06257 R4 2.87059 -0.00015 -0.00002 0.00063 0.00061 2.87120 R5 2.06869 -0.00007 -0.00002 -0.00022 -0.00024 2.06845 R6 2.09054 -0.00009 -0.00003 -0.00027 -0.00031 2.09023 R7 2.93045 0.00005 0.00002 0.00022 0.00023 2.93068 R8 3.63444 0.00000 0.00000 0.00087 0.00087 3.63530 R9 2.07502 -0.00003 0.00000 -0.00009 -0.00009 2.07493 R10 2.06835 0.00000 0.00003 -0.00013 -0.00009 2.06825 R11 2.07185 0.00001 -0.00001 0.00004 0.00003 2.07188 R12 3.58425 -0.00006 0.00004 0.00019 0.00023 3.58447 R13 3.58695 -0.00009 -0.00004 0.00004 -0.00001 3.58694 R14 3.59780 0.00001 -0.00001 -0.00004 -0.00005 3.59776 R15 2.07235 0.00000 0.00000 0.00003 0.00003 2.07238 R16 2.06834 0.00003 0.00000 -0.00009 -0.00009 2.06825 R17 2.07205 -0.00001 0.00000 0.00003 0.00002 2.07207 R18 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 R19 2.07269 -0.00003 -0.00001 -0.00011 -0.00012 2.07258 R20 2.06589 0.00013 0.00002 0.00005 0.00007 2.06596 R21 2.66171 -0.00001 0.00000 -0.00003 -0.00002 2.66168 R22 2.65800 -0.00002 0.00000 -0.00007 -0.00007 2.65793 R23 2.63669 -0.00001 0.00000 -0.00003 -0.00004 2.63665 R24 2.05766 0.00000 0.00000 -0.00002 -0.00001 2.05764 R25 2.63877 0.00001 0.00000 0.00001 0.00002 2.63878 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63624 -0.00003 -0.00001 -0.00001 -0.00002 2.63622 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 0.00004 0.00001 0.00003 0.00004 2.63987 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05480 -0.00001 0.00000 -0.00006 -0.00006 2.05474 R32 2.07755 -0.00001 0.00000 0.00002 0.00001 2.07757 R33 2.07538 -0.00002 0.00001 0.00010 0.00011 2.07549 R34 2.05775 0.00030 0.00001 -0.00006 -0.00005 2.05770 A1 2.29833 -0.00084 -0.00015 0.00052 0.00037 2.29870 A2 2.00946 0.00041 0.00009 -0.00011 -0.00001 2.00944 A3 1.97500 0.00043 0.00006 -0.00034 -0.00028 1.97471 A4 2.37364 -0.00157 -0.00033 -0.00163 -0.00196 2.37168 A5 1.98674 0.00073 0.00006 0.00030 0.00035 1.98710 A6 1.92181 0.00087 0.00022 0.00159 0.00181 1.92362 A7 1.82365 0.00007 -0.00006 0.00098 0.00095 1.82459 A8 1.88807 0.00048 0.00064 -0.00007 0.00057 1.88864 A9 2.19008 -0.00082 -0.00049 -0.00260 -0.00308 2.18699 A10 1.86214 -0.00090 0.00128 -0.00252 -0.00124 1.86091 A11 1.74780 0.00092 -0.00129 0.00566 0.00438 1.75218 A12 1.91997 0.00015 0.00006 -0.00102 -0.00098 1.91900 A13 1.93578 -0.00002 0.00003 -0.00012 -0.00009 1.93569 A14 1.95356 0.00000 -0.00006 -0.00031 -0.00037 1.95318 A15 1.93590 -0.00003 0.00000 -0.00009 -0.00009 1.93582 A16 1.87910 0.00002 -0.00001 0.00035 0.00034 1.87944 A17 1.86968 0.00003 0.00003 0.00009 0.00012 1.86980 A18 1.88659 0.00001 0.00002 0.00011 0.00013 1.88672 A19 1.98310 -0.00003 0.00010 -0.00104 -0.00094 1.98215 A20 1.96097 -0.00006 -0.00001 -0.00100 -0.00102 1.95995 A21 1.83302 0.00007 -0.00015 0.00249 0.00234 1.83537 A22 1.95367 -0.00009 -0.00012 -0.00019 -0.00031 1.95336 A23 1.88064 0.00001 -0.00009 -0.00050 -0.00059 1.88005 A24 1.84038 0.00012 0.00028 0.00059 0.00087 1.84125 A25 1.93135 -0.00001 -0.00008 -0.00028 -0.00037 1.93098 A26 1.96755 -0.00006 0.00011 0.00035 0.00046 1.96802 A27 1.93872 0.00004 0.00001 0.00041 0.00042 1.93913 A28 1.87582 0.00003 -0.00003 0.00012 0.00008 1.87590 A29 1.87677 0.00001 0.00000 -0.00020 -0.00020 1.87657 A30 1.86968 0.00000 -0.00001 -0.00042 -0.00043 1.86925 A31 1.91371 0.00004 0.00007 0.00090 0.00097 1.91468 A32 1.92698 0.00005 0.00011 -0.00058 -0.00047 1.92651 A33 1.99211 -0.00018 -0.00024 -0.00047 -0.00070 1.99141 A34 1.86832 -0.00001 0.00004 0.00006 0.00011 1.86843 A35 1.88291 0.00005 0.00001 0.00034 0.00035 1.88326 A36 1.87519 0.00006 0.00002 -0.00023 -0.00021 1.87497 A37 2.10260 -0.00003 -0.00004 -0.00050 -0.00053 2.10207 A38 2.13679 0.00003 0.00004 0.00047 0.00051 2.13730 A39 2.04373 0.00000 0.00000 0.00004 0.00003 2.04376 A40 2.12419 0.00001 0.00000 0.00005 0.00005 2.12424 A41 2.09206 -0.00002 -0.00001 -0.00015 -0.00016 2.09190 A42 2.06693 0.00001 0.00000 0.00010 0.00011 2.06704 A43 2.09386 0.00000 0.00000 -0.00007 -0.00007 2.09379 A44 2.09358 0.00000 0.00000 0.00005 0.00005 2.09363 A45 2.09574 -0.00001 0.00000 0.00002 0.00002 2.09576 A46 2.08652 -0.00001 0.00000 0.00001 0.00001 2.08654 A47 2.09799 0.00000 0.00000 0.00001 0.00001 2.09800 A48 2.09867 0.00001 0.00000 -0.00003 -0.00002 2.09865 A49 2.09532 0.00000 0.00000 0.00003 0.00004 2.09536 A50 2.09568 0.00000 0.00000 -0.00005 -0.00005 2.09563 A51 2.09218 0.00000 0.00000 0.00002 0.00002 2.09220 A52 2.12275 0.00000 0.00000 -0.00007 -0.00007 2.12268 A53 2.09094 0.00001 0.00001 -0.00005 -0.00004 2.09090 A54 2.06949 0.00000 -0.00001 0.00011 0.00010 2.06960 A55 1.93832 0.00002 0.00001 -0.00095 -0.00094 1.93738 A56 1.92068 0.00005 0.00001 0.00046 0.00047 1.92115 A57 1.98322 -0.00008 -0.00003 0.00104 0.00100 1.98422 A58 1.85652 -0.00001 0.00000 -0.00037 -0.00038 1.85614 A59 1.88185 -0.00002 0.00002 -0.00056 -0.00054 1.88131 A60 1.87785 0.00004 0.00000 0.00032 0.00032 1.87817 D1 -0.08760 0.00068 -0.00026 0.00883 0.00857 -0.07903 D2 3.10822 -0.00032 0.00091 0.00177 0.00268 3.11091 D3 3.08714 0.00062 -0.00029 0.00574 0.00545 3.09259 D4 -0.00021 -0.00038 0.00088 -0.00132 -0.00044 -0.00065 D5 1.99045 -0.00004 0.00085 0.00877 0.00962 2.00008 D6 -2.24170 -0.00001 0.00086 0.00802 0.00887 -2.23283 D7 -0.13474 0.00003 0.00084 0.00947 0.01031 -0.12443 D8 -1.18379 0.00002 0.00088 0.01182 0.01270 -1.17109 D9 0.86724 0.00005 0.00089 0.01107 0.01195 0.87919 D10 2.97420 0.00009 0.00087 0.01252 0.01339 2.98759 D11 -2.00713 -0.00175 0.00000 0.00000 0.00000 -2.00713 D12 2.29690 -0.00097 -0.00171 0.00242 0.00072 2.29761 D13 -0.01661 -0.00092 -0.00207 0.00705 0.00498 -0.01163 D14 1.08163 -0.00078 -0.00114 0.00685 0.00571 1.08734 D15 -0.89753 0.00000 -0.00285 0.00928 0.00643 -0.89110 D16 3.07216 0.00006 -0.00322 0.01391 0.01069 3.08284 D17 0.86721 0.00015 0.00049 0.00152 0.00201 0.86922 D18 2.96626 0.00016 0.00045 0.00167 0.00212 2.96838 D19 -1.20825 0.00015 0.00044 0.00154 0.00198 -1.20627 D20 -1.08622 0.00027 -0.00037 0.00162 0.00125 -1.08496 D21 1.01283 0.00028 -0.00041 0.00177 0.00137 1.01420 D22 3.12151 0.00027 -0.00043 0.00164 0.00122 3.12273 D23 -2.96676 -0.00042 0.00047 -0.00324 -0.00277 -2.96952 D24 -0.86771 -0.00041 0.00043 -0.00308 -0.00266 -0.87037 D25 1.24097 -0.00042 0.00042 -0.00322 -0.00280 1.23817 D26 1.23594 -0.00021 0.00313 -0.01567 -0.01254 1.22341 D27 -1.00457 -0.00001 0.00322 -0.01362 -0.01039 -1.01496 D28 -2.99623 -0.00016 0.00298 -0.01525 -0.01227 -3.00850 D29 -3.02130 0.00025 0.00170 -0.01079 -0.00910 -3.03040 D30 1.02137 0.00046 0.00179 -0.00874 -0.00696 1.01442 D31 -0.97029 0.00030 0.00154 -0.01038 -0.00884 -0.97912 D32 -1.06538 -0.00027 0.00254 -0.01132 -0.00878 -1.07416 D33 2.97729 -0.00007 0.00263 -0.00926 -0.00663 2.97066 D34 0.98563 -0.00022 0.00239 -0.01090 -0.00851 0.97712 D35 3.03923 0.00011 -0.00004 0.00333 0.00329 3.04251 D36 -1.14268 0.00009 -0.00007 0.00352 0.00345 -1.13922 D37 0.95594 0.00008 0.00001 0.00351 0.00351 0.95946 D38 -0.99971 -0.00008 -0.00007 0.00087 0.00079 -0.99892 D39 1.10158 -0.00009 -0.00010 0.00105 0.00096 1.10253 D40 -3.08299 -0.00010 -0.00003 0.00104 0.00102 -3.08197 D41 1.01604 0.00002 0.00014 0.00118 0.00132 1.01736 D42 3.11733 0.00001 0.00012 0.00136 0.00148 3.11881 D43 -1.06724 0.00000 0.00019 0.00135 0.00154 -1.06570 D44 -3.02571 -0.00013 0.00055 -0.02241 -0.02187 -3.04758 D45 -0.97134 -0.00008 0.00071 -0.02213 -0.02143 -0.99276 D46 1.14299 -0.00010 0.00065 -0.02320 -0.02255 1.12044 D47 1.00160 0.00004 0.00052 -0.01995 -0.01943 0.98216 D48 3.05597 0.00008 0.00068 -0.01967 -0.01899 3.03698 D49 -1.11289 0.00007 0.00063 -0.02074 -0.02011 -1.13300 D50 -1.03855 0.00000 0.00053 -0.01961 -0.01908 -1.05764 D51 1.01582 0.00005 0.00069 -0.01933 -0.01864 0.99718 D52 3.13014 0.00003 0.00063 -0.02040 -0.01976 3.11038 D53 1.13326 0.00000 -0.00005 0.00455 0.00450 1.13775 D54 -2.02100 0.00001 0.00001 0.00553 0.00554 -2.01546 D55 -3.03043 0.00002 -0.00006 0.00442 0.00436 -3.02607 D56 0.09850 0.00002 0.00000 0.00540 0.00540 0.10390 D57 -0.94131 -0.00002 -0.00010 0.00426 0.00416 -0.93715 D58 2.18762 -0.00002 -0.00004 0.00524 0.00520 2.19282 D59 3.13147 0.00001 0.00007 0.00108 0.00115 3.13262 D60 -0.00699 0.00001 0.00008 0.00102 0.00110 -0.00589 D61 0.00189 0.00000 0.00001 0.00015 0.00016 0.00204 D62 -3.13658 0.00000 0.00002 0.00009 0.00011 -3.13647 D63 -3.12918 -0.00001 -0.00009 -0.00101 -0.00110 -3.13028 D64 0.01065 0.00000 -0.00009 -0.00105 -0.00114 0.00951 D65 0.00015 0.00000 -0.00002 -0.00007 -0.00010 0.00006 D66 3.13998 0.00000 -0.00003 -0.00010 -0.00013 3.13985 D67 -0.00262 0.00000 0.00001 -0.00016 -0.00014 -0.00277 D68 -3.14137 0.00000 0.00001 -0.00004 -0.00003 -3.14140 D69 3.13588 0.00000 0.00000 -0.00010 -0.00010 3.13578 D70 -0.00287 0.00000 0.00000 0.00002 0.00002 -0.00285 D71 0.00127 0.00000 -0.00002 0.00008 0.00006 0.00133 D72 -3.13880 0.00000 -0.00002 0.00004 0.00003 -3.13877 D73 3.14001 0.00000 -0.00001 -0.00004 -0.00005 3.13996 D74 -0.00005 0.00000 -0.00001 -0.00007 -0.00009 -0.00014 D75 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D76 -3.14053 0.00000 0.00001 0.00007 0.00007 -3.14046 D77 3.14079 0.00000 0.00000 0.00003 0.00003 3.14082 D78 -0.00047 0.00000 0.00001 0.00010 0.00011 -0.00036 D79 -0.00145 0.00000 0.00002 0.00000 0.00002 -0.00143 D80 -3.14130 0.00000 0.00003 0.00003 0.00006 -3.14125 D81 3.13981 0.00000 0.00002 -0.00007 -0.00005 3.13976 D82 -0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.069507 0.001800 NO RMS Displacement 0.013194 0.001200 NO Predicted change in Energy=-1.157468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314310 0.269518 -0.206833 2 6 0 1.509380 0.071438 0.365424 3 6 0 2.128249 0.352688 1.724245 4 1 0 2.925677 1.091157 1.518744 5 6 0 2.834688 -0.938973 2.211784 6 1 0 3.490853 -1.345330 1.430795 7 1 0 3.447665 -0.758655 3.100387 8 1 0 2.102191 -1.717514 2.455495 9 14 0 1.234464 1.208012 3.197427 10 6 0 -0.120659 0.140178 3.985657 11 1 0 -0.527967 0.629578 4.878542 12 1 0 -0.956692 -0.052571 3.306124 13 1 0 0.274769 -0.834640 4.294948 14 6 0 0.600208 2.939586 2.747691 15 1 0 0.185500 3.424719 3.639703 16 1 0 1.425891 3.568821 2.393863 17 1 0 -0.171036 2.945178 1.972854 18 6 0 2.587960 1.486365 4.507089 19 6 0 3.660141 2.362867 4.250082 20 6 0 4.660572 2.594555 5.194644 21 6 0 4.612364 1.952128 6.433535 22 6 0 3.560887 1.079868 6.715770 23 6 0 2.565324 0.852587 5.762515 24 1 0 1.756715 0.168333 6.007905 25 1 0 3.514409 0.575920 7.678170 26 1 0 5.388340 2.131789 7.173351 27 1 0 5.475386 3.277311 4.966166 28 1 0 3.719453 2.881165 3.294331 29 6 0 -0.978082 0.805572 0.338625 30 1 0 -1.242278 1.759460 -0.139894 31 1 0 -1.798543 0.110248 0.115829 32 1 0 -0.965371 0.965884 1.415573 33 1 0 0.246039 -0.031548 -1.253732 34 1 0 2.253778 -0.369049 -0.305350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339741 0.000000 3 C 2.650727 1.519373 0.000000 4 H 3.236038 2.091858 1.106101 0.000000 5 C 3.696277 2.487250 1.550851 2.147094 0.000000 6 H 3.921733 2.658661 2.196831 2.502723 1.098008 7 H 4.670413 3.453407 2.206742 2.489150 1.094473 8 H 3.772639 2.814279 2.195710 3.073152 1.096391 9 Si 3.649170 3.063923 1.923719 2.385756 2.853376 10 C 4.216978 3.970874 3.196362 4.033632 3.611824 11 H 5.167215 4.983024 4.133006 4.840346 4.569398 12 H 3.749675 3.839870 3.490478 4.424436 4.044484 13 H 4.635381 4.217392 3.384323 4.294567 3.302066 14 C 3.992519 3.837716 3.174018 3.214779 4.508139 15 H 4.976719 4.870119 4.108604 4.177625 5.300846 16 H 4.345644 4.043912 3.359346 3.025559 4.726317 17 H 3.485075 3.696757 3.474121 3.637752 4.917122 18 C 5.373199 4.507631 3.039865 3.033224 3.348368 19 C 5.953216 4.996698 3.573145 3.101111 3.967138 20 C 7.312437 6.294242 4.845853 4.333855 4.971632 21 C 8.086961 7.070182 5.559357 5.267006 5.416806 22 C 7.688911 6.749259 5.243717 5.235713 4.988886 23 C 6.406259 5.554620 4.092501 4.265720 3.986219 24 H 6.380732 5.648730 4.303693 4.729761 4.098621 25 H 8.515150 7.599401 6.117229 6.208913 5.712994 26 H 9.147729 8.101805 6.594403 6.254774 6.369291 27 H 7.902116 6.868307 5.501527 4.813003 5.686560 28 H 5.538397 4.621416 3.374951 2.643278 4.067945 29 C 1.501718 2.593673 3.431375 4.088224 4.592317 30 H 2.155777 3.267474 4.100545 4.535368 5.425273 31 H 2.143275 3.317554 4.250350 5.024800 5.192372 32 H 2.180530 2.833239 3.168876 3.894432 4.324683 33 H 1.091466 2.056284 3.543825 4.015912 4.419765 34 H 2.044262 1.094575 2.157758 2.431249 2.645418 6 7 8 9 10 6 H 0.000000 7 H 1.770194 0.000000 8 H 1.765478 1.773583 0.000000 9 Si 3.838207 2.962339 3.140400 0.000000 10 C 4.666591 3.784778 3.276199 1.896822 0.000000 11 H 5.651383 4.571069 4.277584 2.503377 1.096656 12 H 4.996873 4.465338 3.585020 2.530227 1.094472 13 H 4.336746 3.391167 2.739073 2.509580 1.096491 14 C 5.333905 4.680747 4.902032 1.898129 3.144662 15 H 6.209509 5.332279 5.614144 2.491932 3.316871 16 H 5.416682 4.828435 5.329776 2.501155 4.084265 17 H 5.666720 5.299500 5.209721 2.548089 3.452816 18 C 4.277533 2.785321 3.835342 1.903850 3.069321 19 C 4.661304 3.333293 4.721997 2.885426 4.393713 20 C 5.572924 4.135343 5.713334 4.201141 5.508701 21 C 6.095771 4.451376 5.965907 4.736698 5.628213 22 C 5.815277 4.057583 5.301234 4.219881 4.678708 23 C 4.944820 3.234432 4.213822 2.911562 3.298372 24 H 5.123314 3.488880 4.036755 3.041786 2.759495 25 H 6.536164 4.768820 5.876268 5.067025 5.199831 26 H 6.976228 5.358164 6.919109 5.823746 6.669106 27 H 6.148660 4.886901 6.529179 5.039429 6.489893 28 H 4.624746 3.655101 4.946416 2.997332 4.768375 29 C 5.078444 5.446225 4.509455 3.637316 3.805098 30 H 5.874463 6.231845 5.478218 4.192381 4.571682 31 H 5.641414 6.097973 4.902089 4.460994 4.218028 32 H 5.019948 5.028670 4.206186 2.841286 2.828545 33 H 4.411522 5.453205 4.477292 4.725073 5.255013 34 H 2.344714 3.629904 3.076297 3.974365 4.930518 11 12 13 14 15 11 H 0.000000 12 H 1.766813 0.000000 13 H 1.768870 1.762356 0.000000 14 C 3.339078 3.418887 4.092028 0.000000 15 H 3.139518 3.675245 4.310389 1.096824 0.000000 16 H 4.316288 4.429831 4.932511 1.096760 1.763931 17 H 3.732616 3.373628 4.458462 1.093261 1.770724 18 C 3.252855 4.046628 3.283735 3.026300 3.206461 19 C 4.575970 5.295332 4.656909 3.457307 3.684185 20 C 5.557157 6.490565 5.639511 4.753228 4.809707 21 C 5.530836 6.694319 5.581609 5.536959 5.437936 22 C 4.505207 5.772055 4.508247 5.288650 5.133590 23 C 3.224840 4.388367 3.201114 4.160098 4.097043 24 H 2.589977 3.835492 2.477164 4.432420 4.322169 25 H 4.917479 6.284944 4.891946 6.195894 5.958733 26 H 6.521156 7.745082 6.575219 6.570023 6.420893 27 H 6.561891 7.430711 6.663714 5.366847 5.455650 28 H 5.061614 5.520260 5.164715 3.167320 3.592152 29 C 4.565569 3.089162 4.462333 3.584496 4.371610 30 H 5.193416 3.903852 5.357108 3.622927 4.370011 31 H 4.956561 3.303515 4.759881 4.548171 5.228751 32 H 3.506648 2.147443 3.615333 2.849750 3.509577 33 H 6.216185 4.715855 5.606570 4.996445 5.991257 34 H 5.967252 4.842522 5.029512 4.796084 5.850974 16 17 18 19 20 16 H 0.000000 17 H 1.765320 0.000000 18 C 3.186338 4.020267 0.000000 19 C 3.145115 4.494749 1.408503 0.000000 20 C 4.388249 5.817843 2.448782 1.395255 0.000000 21 C 5.393168 6.615492 2.833080 2.417210 1.396384 22 C 5.425124 6.316793 2.447467 2.781286 2.411930 23 C 4.474824 5.121341 1.406514 2.401463 2.783342 24 H 4.973335 5.263908 2.163475 3.395431 3.870443 25 H 6.422091 7.193505 3.426802 3.868618 3.399482 26 H 6.372564 7.655940 3.920159 3.403758 2.158490 27 H 4.806259 6.399399 3.428624 2.155017 1.087327 28 H 2.558152 4.109294 2.167146 1.088857 2.139868 29 C 4.199837 2.810683 5.527769 6.264006 7.653482 30 H 4.100345 2.648998 6.028247 6.608305 7.999894 31 H 5.248632 3.759541 6.357537 7.208576 8.584073 32 H 3.667487 2.204344 4.738622 5.601908 6.970307 33 H 5.259244 4.409728 6.401227 6.905164 8.244153 34 H 4.845407 4.696172 5.168541 5.494833 6.695188 21 22 23 24 25 21 C 0.000000 22 C 1.395026 0.000000 23 C 2.418601 1.396960 0.000000 24 H 3.393791 2.141729 1.087321 0.000000 25 H 2.156054 1.087354 2.155699 2.458739 0.000000 26 H 1.087080 2.157661 3.405324 4.289769 2.487405 27 H 2.157333 3.399290 3.870648 4.957769 4.300919 28 H 3.393376 3.869890 3.396921 4.309904 4.957241 29 C 8.349587 7.832333 6.478929 6.326605 8.608375 30 H 8.804767 8.398355 7.082280 7.022897 9.227619 31 H 9.187256 8.557036 7.174919 6.881846 9.253827 32 H 7.567282 6.970803 5.601299 5.397718 7.709775 33 H 9.060565 8.702667 7.442345 7.419803 9.530484 34 H 7.507554 7.287251 6.197455 6.355553 8.137491 26 27 28 29 30 26 H 0.000000 27 H 2.488265 0.000000 28 H 4.288769 2.456677 0.000000 29 C 9.434174 8.316903 5.925463 0.000000 30 H 9.878627 8.573373 6.137662 1.099401 0.000000 31 H 10.273584 9.298715 6.944720 1.098304 1.759184 32 H 8.653380 7.709264 5.398667 1.088888 1.768026 33 H 10.106384 8.773924 6.421322 2.175969 2.581362 34 H 8.485908 7.173812 5.066537 3.498479 4.096380 31 32 33 34 31 H 0.000000 32 H 1.765113 0.000000 33 H 2.464979 3.096381 0.000000 34 H 4.102246 3.886714 2.245963 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1899049 0.3343917 0.3226307 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6767731310 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000744 0.000681 -0.001112 Rot= 1.000000 -0.000080 0.000056 0.000011 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) = -796.928128440 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 -0.000796553 -0.002420920 0.000878690 2 6 0.001563669 0.003497214 -0.001505972 3 6 -0.002209907 0.000550959 0.000858889 4 1 0.001466340 -0.001687643 -0.000329992 5 6 0.000000438 -0.000026760 0.000045662 6 1 -0.000009454 0.000000769 0.000001642 7 1 -0.000009802 -0.000021111 -0.000000265 8 1 -0.000006648 -0.000013004 0.000009574 9 14 -0.000028040 -0.000024196 0.000064926 10 6 -0.000042985 -0.000016944 -0.000044267 11 1 0.000015572 0.000022463 0.000000122 12 1 0.000006813 0.000017822 -0.000017146 13 1 0.000010312 0.000013162 -0.000002269 14 6 0.000021102 0.000004578 0.000000238 15 1 0.000000198 0.000015357 0.000000528 16 1 -0.000001050 0.000012934 0.000004032 17 1 -0.000014237 -0.000025686 -0.000009941 18 6 0.000011361 0.000008725 -0.000021486 19 6 0.000023464 0.000014896 -0.000000933 20 6 0.000000227 -0.000018760 -0.000017505 21 6 -0.000006569 -0.000015369 0.000011213 22 6 0.000032276 0.000005020 0.000009524 23 6 -0.000020150 0.000001243 -0.000037589 24 1 -0.000002843 -0.000000838 0.000009192 25 1 0.000004951 -0.000001702 -0.000003389 26 1 0.000013400 -0.000004641 -0.000009874 27 1 0.000009749 -0.000008198 -0.000001963 28 1 0.000003000 -0.000013323 -0.000001992 29 6 -0.000027443 0.000074804 0.000006257 30 1 0.000004272 0.000004171 0.000013713 31 1 -0.000002066 0.000006008 0.000008389 32 1 0.000024921 0.000028238 0.000067919 33 1 -0.000017339 0.000002583 0.000004633 34 1 -0.000016982 0.000018151 0.000009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497214 RMS 0.000588118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741941 RMS 0.000217036 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= -1.42D-05 DEPred=-1.16D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 1.2561D+00 2.3011D-01 Trust test= 1.23D+00 RLast= 7.67D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00030 0.00070 0.00155 0.00212 0.00288 Eigenvalues --- 0.00487 0.01266 0.01559 0.01997 0.02006 Eigenvalues --- 0.02074 0.02138 0.02164 0.02277 0.02332 Eigenvalues --- 0.02391 0.02406 0.02510 0.02758 0.02910 Eigenvalues --- 0.03275 0.03458 0.03812 0.04472 0.04742 Eigenvalues --- 0.04959 0.05174 0.05377 0.05426 0.05955 Eigenvalues --- 0.06792 0.06987 0.07899 0.10175 0.11313 Eigenvalues --- 0.12434 0.12871 0.13237 0.13392 0.13599 Eigenvalues --- 0.13934 0.14277 0.14707 0.14951 0.15297 Eigenvalues --- 0.15493 0.15662 0.15927 0.15980 0.16071 Eigenvalues --- 0.16290 0.16296 0.16470 0.16583 0.16878 Eigenvalues --- 0.17482 0.18640 0.19302 0.19754 0.20132 Eigenvalues --- 0.20677 0.21883 0.22003 0.23196 0.27543 Eigenvalues --- 0.29901 0.32554 0.33625 0.33707 0.33835 Eigenvalues --- 0.33892 0.33974 0.34036 0.34067 0.34137 Eigenvalues --- 0.34336 0.34399 0.34528 0.34579 0.34674 Eigenvalues --- 0.34806 0.34876 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35222 0.36149 0.41478 0.41636 Eigenvalues --- 0.45341 0.45639 0.45774 0.46654 0.61112 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.01687019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32927 -0.32927 Iteration 1 RMS(Cart)= 0.00630903 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 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 2.53174 -0.00006 0.00006 -0.00003 0.00003 2.53178 R2 2.83784 0.00004 0.00001 0.00006 0.00007 2.83790 R3 2.06257 0.00000 0.00002 -0.00002 0.00001 2.06258 R4 2.87120 -0.00005 0.00020 -0.00005 0.00015 2.87135 R5 2.06845 -0.00002 -0.00008 0.00000 -0.00008 2.06837 R6 2.09023 0.00000 -0.00010 0.00001 -0.00010 2.09013 R7 2.93068 0.00006 0.00008 0.00030 0.00038 2.93106 R8 3.63530 -0.00001 0.00029 -0.00010 0.00018 3.63549 R9 2.07493 0.00000 -0.00003 0.00002 -0.00001 2.07492 R10 2.06825 0.00000 -0.00003 -0.00003 -0.00006 2.06820 R11 2.07188 0.00001 0.00001 0.00001 0.00002 2.07190 R12 3.58447 -0.00003 0.00008 -0.00006 0.00001 3.58449 R13 3.58694 0.00000 0.00000 0.00013 0.00013 3.58707 R14 3.59776 -0.00002 -0.00002 -0.00011 -0.00012 3.59763 R15 2.07238 0.00000 0.00001 -0.00003 -0.00002 2.07236 R16 2.06825 0.00000 -0.00003 -0.00004 -0.00007 2.06819 R17 2.07207 0.00000 0.00001 -0.00002 -0.00001 2.07206 R18 2.07270 0.00001 0.00000 0.00005 0.00005 2.07275 R19 2.07258 0.00000 -0.00004 0.00002 -0.00001 2.07256 R20 2.06596 0.00002 0.00002 -0.00004 -0.00001 2.06595 R21 2.66168 0.00001 -0.00001 0.00002 0.00001 2.66169 R22 2.65793 -0.00001 -0.00002 -0.00001 -0.00003 2.65790 R23 2.63665 0.00000 -0.00001 0.00000 -0.00002 2.63663 R24 2.05764 -0.00001 0.00000 -0.00001 -0.00002 2.05762 R25 2.63878 0.00001 0.00001 0.00001 0.00002 2.63880 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63622 -0.00002 -0.00001 -0.00003 -0.00004 2.63618 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63987 0.00002 0.00001 0.00003 0.00004 2.63991 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05474 0.00001 -0.00002 0.00003 0.00001 2.05475 R32 2.07757 -0.00001 0.00000 -0.00002 -0.00001 2.07755 R33 2.07549 0.00000 0.00004 0.00002 0.00006 2.07555 R34 2.05770 0.00007 -0.00002 -0.00005 -0.00007 2.05763 A1 2.29870 -0.00020 0.00012 0.00025 0.00037 2.29907 A2 2.00944 0.00011 0.00000 -0.00004 -0.00004 2.00940 A3 1.97471 0.00009 -0.00009 -0.00018 -0.00028 1.97444 A4 2.37168 -0.00035 -0.00064 0.00038 -0.00027 2.37141 A5 1.98710 0.00021 0.00012 -0.00004 0.00008 1.98717 A6 1.92362 0.00017 0.00059 -0.00032 0.00027 1.92389 A7 1.82459 0.00003 0.00031 0.00052 0.00083 1.82543 A8 1.88864 -0.00007 0.00019 -0.00055 -0.00037 1.88827 A9 2.18699 -0.00005 -0.00102 -0.00021 -0.00122 2.18577 A10 1.86091 -0.00068 -0.00041 0.00024 -0.00017 1.86074 A11 1.75218 0.00061 0.00144 0.00060 0.00204 1.75422 A12 1.91900 0.00006 -0.00032 -0.00032 -0.00064 1.91836 A13 1.93569 -0.00001 -0.00003 -0.00008 -0.00011 1.93557 A14 1.95318 0.00002 -0.00012 0.00020 0.00007 1.95326 A15 1.93582 0.00001 -0.00003 0.00009 0.00007 1.93588 A16 1.87944 0.00000 0.00011 -0.00009 0.00002 1.87946 A17 1.86980 0.00000 0.00004 -0.00004 0.00000 1.86980 A18 1.88672 -0.00002 0.00004 -0.00009 -0.00005 1.88667 A19 1.98215 -0.00005 -0.00031 -0.00088 -0.00119 1.98097 A20 1.95995 0.00001 -0.00033 0.00019 -0.00014 1.95981 A21 1.83537 0.00003 0.00077 0.00046 0.00123 1.83660 A22 1.95336 -0.00001 -0.00010 0.00046 0.00036 1.95372 A23 1.88005 0.00003 -0.00019 0.00027 0.00008 1.88013 A24 1.84125 0.00000 0.00029 -0.00047 -0.00019 1.84106 A25 1.93098 -0.00002 -0.00012 0.00017 0.00005 1.93104 A26 1.96802 -0.00003 0.00015 -0.00012 0.00003 1.96805 A27 1.93913 -0.00001 0.00014 -0.00052 -0.00038 1.93875 A28 1.87590 0.00003 0.00003 0.00023 0.00025 1.87616 A29 1.87657 0.00002 -0.00007 0.00013 0.00006 1.87662 A30 1.86925 0.00002 -0.00014 0.00015 0.00001 1.86925 A31 1.91468 0.00002 0.00032 0.00005 0.00037 1.91505 A32 1.92651 0.00003 -0.00015 -0.00018 -0.00033 1.92618 A33 1.99141 -0.00005 -0.00023 0.00025 0.00002 1.99142 A34 1.86843 -0.00001 0.00004 -0.00021 -0.00017 1.86826 A35 1.88326 0.00001 0.00011 -0.00003 0.00008 1.88334 A36 1.87497 0.00001 -0.00007 0.00008 0.00002 1.87499 A37 2.10207 0.00004 -0.00018 0.00037 0.00019 2.10227 A38 2.13730 -0.00004 0.00017 -0.00040 -0.00023 2.13707 A39 2.04376 0.00000 0.00001 0.00002 0.00003 2.04379 A40 2.12424 -0.00001 0.00002 -0.00006 -0.00004 2.12420 A41 2.09190 0.00000 -0.00005 0.00003 -0.00002 2.09188 A42 2.06704 0.00001 0.00004 0.00003 0.00007 2.06710 A43 2.09379 0.00001 -0.00002 0.00005 0.00003 2.09382 A44 2.09363 0.00000 0.00002 0.00001 0.00002 2.09365 A45 2.09576 -0.00001 0.00001 -0.00005 -0.00005 2.09571 A46 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A47 2.09800 -0.00001 0.00000 -0.00004 -0.00004 2.09796 A48 2.09865 0.00001 -0.00001 0.00004 0.00004 2.09868 A49 2.09536 0.00000 0.00001 -0.00002 -0.00001 2.09535 A50 2.09563 0.00000 -0.00002 0.00004 0.00002 2.09565 A51 2.09220 0.00000 0.00001 -0.00001 -0.00001 2.09219 A52 2.12268 0.00000 -0.00002 0.00001 -0.00001 2.12268 A53 2.09090 0.00001 -0.00001 0.00005 0.00004 2.09094 A54 2.06960 -0.00001 0.00003 -0.00006 -0.00003 2.06957 A55 1.93738 0.00000 -0.00031 -0.00028 -0.00058 1.93680 A56 1.92115 0.00001 0.00016 0.00012 0.00027 1.92142 A57 1.98422 -0.00003 0.00033 0.00004 0.00037 1.98459 A58 1.85614 0.00001 -0.00012 0.00009 -0.00004 1.85610 A59 1.88131 0.00000 -0.00018 -0.00005 -0.00023 1.88108 A60 1.87817 0.00002 0.00010 0.00009 0.00020 1.87837 D1 -0.07903 0.00051 0.00282 0.00218 0.00500 -0.07403 D2 3.11091 -0.00041 0.00088 0.00161 0.00249 3.11340 D3 3.09259 0.00049 0.00179 0.00066 0.00245 3.09505 D4 -0.00065 -0.00043 -0.00014 0.00009 -0.00005 -0.00070 D5 2.00008 -0.00002 0.00317 0.00002 0.00319 2.00326 D6 -2.23283 0.00000 0.00292 0.00003 0.00295 -2.22987 D7 -0.12443 0.00000 0.00340 0.00026 0.00366 -0.12077 D8 -1.17109 0.00001 0.00418 0.00152 0.00570 -1.16539 D9 0.87919 0.00002 0.00394 0.00153 0.00546 0.88466 D10 2.98759 0.00002 0.00441 0.00176 0.00617 2.99376 D11 -2.00713 -0.00174 0.00000 0.00000 0.00000 -2.00713 D12 2.29761 -0.00096 0.00024 -0.00028 -0.00005 2.29757 D13 -0.01163 -0.00091 0.00164 0.00116 0.00280 -0.00883 D14 1.08734 -0.00084 0.00188 0.00056 0.00244 1.08978 D15 -0.89110 -0.00006 0.00212 0.00028 0.00239 -0.88870 D16 3.08284 -0.00001 0.00352 0.00172 0.00524 3.08808 D17 0.86922 -0.00007 0.00066 0.00067 0.00133 0.87055 D18 2.96838 -0.00008 0.00070 0.00063 0.00133 2.96971 D19 -1.20627 -0.00008 0.00065 0.00071 0.00136 -1.20491 D20 -1.08496 0.00024 0.00041 0.00021 0.00062 -1.08434 D21 1.01420 0.00024 0.00045 0.00017 0.00062 1.01482 D22 3.12273 0.00024 0.00040 0.00025 0.00065 3.12338 D23 -2.96952 -0.00016 -0.00091 -0.00045 -0.00136 -2.97089 D24 -0.87037 -0.00016 -0.00087 -0.00049 -0.00137 -0.87173 D25 1.23817 -0.00016 -0.00092 -0.00041 -0.00134 1.23683 D26 1.22341 -0.00025 -0.00413 -0.00237 -0.00650 1.21691 D27 -1.01496 -0.00020 -0.00342 -0.00242 -0.00584 -1.02081 D28 -3.00850 -0.00022 -0.00404 -0.00222 -0.00626 -3.01476 D29 -3.03040 0.00031 -0.00300 -0.00126 -0.00426 -3.03466 D30 1.01442 0.00035 -0.00229 -0.00131 -0.00361 1.01081 D31 -0.97912 0.00033 -0.00291 -0.00111 -0.00402 -0.98314 D32 -1.07416 -0.00015 -0.00289 -0.00082 -0.00371 -1.07787 D33 2.97066 -0.00010 -0.00218 -0.00088 -0.00306 2.96760 D34 0.97712 -0.00012 -0.00280 -0.00067 -0.00347 0.97364 D35 3.04251 0.00002 0.00108 0.00217 0.00325 3.04577 D36 -1.13922 0.00002 0.00114 0.00250 0.00363 -1.13559 D37 0.95946 0.00002 0.00116 0.00223 0.00339 0.96285 D38 -0.99892 -0.00001 0.00026 0.00209 0.00235 -0.99657 D39 1.10253 -0.00001 0.00031 0.00241 0.00273 1.10526 D40 -3.08197 -0.00001 0.00033 0.00215 0.00248 -3.07949 D41 1.01736 0.00000 0.00043 0.00193 0.00236 1.01972 D42 3.11881 0.00000 0.00049 0.00225 0.00274 3.12155 D43 -1.06570 0.00000 0.00051 0.00199 0.00250 -1.06319 D44 -3.04758 -0.00004 -0.00720 -0.00443 -0.01163 -3.05921 D45 -0.99276 -0.00003 -0.00706 -0.00476 -0.01181 -1.00457 D46 1.12044 -0.00003 -0.00742 -0.00460 -0.01203 1.10842 D47 0.98216 0.00002 -0.00640 -0.00378 -0.01018 0.97198 D48 3.03698 0.00003 -0.00625 -0.00411 -0.01036 3.02661 D49 -1.13300 0.00004 -0.00662 -0.00395 -0.01058 -1.14358 D50 -1.05764 -0.00001 -0.00628 -0.00406 -0.01035 -1.06798 D51 0.99718 0.00000 -0.00614 -0.00439 -0.01053 0.98665 D52 3.11038 0.00001 -0.00651 -0.00424 -0.01074 3.09964 D53 1.13775 0.00002 0.00148 -0.00283 -0.00135 1.13641 D54 -2.01546 0.00002 0.00182 -0.00349 -0.00167 -2.01713 D55 -3.02607 -0.00001 0.00144 -0.00347 -0.00203 -3.02811 D56 0.10390 -0.00001 0.00178 -0.00413 -0.00235 0.10154 D57 -0.93715 -0.00001 0.00137 -0.00304 -0.00167 -0.93882 D58 2.19282 -0.00001 0.00171 -0.00371 -0.00200 2.19083 D59 3.13262 0.00000 0.00038 -0.00068 -0.00030 3.13232 D60 -0.00589 0.00000 0.00036 -0.00080 -0.00044 -0.00632 D61 0.00204 0.00000 0.00005 -0.00004 0.00001 0.00205 D62 -3.13647 0.00000 0.00004 -0.00016 -0.00013 -3.13659 D63 -3.13028 0.00000 -0.00036 0.00073 0.00036 -3.12992 D64 0.00951 0.00000 -0.00037 0.00064 0.00027 0.00978 D65 0.00006 0.00000 -0.00003 0.00008 0.00005 0.00011 D66 3.13985 0.00000 -0.00004 0.00000 -0.00005 3.13981 D67 -0.00277 0.00000 -0.00005 -0.00006 -0.00011 -0.00287 D68 -3.14140 0.00000 -0.00001 0.00006 0.00005 -3.14135 D69 3.13578 0.00000 -0.00003 0.00006 0.00003 3.13581 D70 -0.00285 0.00000 0.00001 0.00018 0.00019 -0.00266 D71 0.00133 0.00000 0.00002 0.00012 0.00014 0.00147 D72 -3.13877 0.00000 0.00001 0.00007 0.00008 -3.13869 D73 3.13996 0.00000 -0.00002 0.00000 -0.00001 3.13994 D74 -0.00014 0.00000 -0.00003 -0.00005 -0.00008 -0.00022 D75 0.00073 0.00000 0.00000 -0.00008 -0.00008 0.00064 D76 -3.14046 0.00000 0.00002 -0.00007 -0.00004 -3.14050 D77 3.14082 0.00000 0.00001 -0.00003 -0.00002 3.14080 D78 -0.00036 0.00000 0.00004 -0.00002 0.00002 -0.00034 D79 -0.00143 0.00000 0.00001 -0.00002 -0.00001 -0.00144 D80 -3.14125 0.00000 0.00002 0.00006 0.00008 -3.14116 D81 3.13976 0.00000 -0.00002 -0.00004 -0.00005 3.13970 D82 -0.00006 0.00000 -0.00001 0.00005 0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030163 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy=-1.284531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309210 0.264418 -0.203251 2 6 0 1.506592 0.069203 0.365186 3 6 0 2.129728 0.354841 1.721230 4 1 0 2.925702 1.093753 1.511987 5 6 0 2.839319 -0.935092 2.209400 6 1 0 3.494194 -1.341747 1.427495 7 1 0 3.454142 -0.752403 3.096205 8 1 0 2.108600 -1.714346 2.456197 9 14 0 1.236483 1.209263 3.195390 10 6 0 -0.119136 0.139988 3.980829 11 1 0 -0.529218 0.629162 4.872555 12 1 0 -0.953119 -0.054426 3.299311 13 1 0 0.277217 -0.834033 4.291423 14 6 0 0.602751 2.941444 2.746962 15 1 0 0.177475 3.421823 3.636600 16 1 0 1.430816 3.574035 2.404902 17 1 0 -0.160080 2.948827 1.963866 18 6 0 2.588566 1.486397 4.506674 19 6 0 3.662115 2.361656 4.251116 20 6 0 4.661251 2.592506 5.197239 21 6 0 4.610272 1.950597 6.436300 22 6 0 3.557426 1.079550 6.717077 23 6 0 2.563183 0.853024 5.762234 24 1 0 1.753412 0.169757 6.006557 25 1 0 3.508796 0.575977 7.679564 26 1 0 5.385228 2.129714 7.177316 27 1 0 5.477175 3.274327 4.969939 28 1 0 3.723569 2.879480 3.295256 29 6 0 -0.980562 0.805486 0.343558 30 1 0 -1.247000 1.754488 -0.143341 31 1 0 -1.802189 0.108044 0.131790 32 1 0 -0.962580 0.976988 1.418670 33 1 0 0.236858 -0.041646 -1.248429 34 1 0 2.248388 -0.374408 -0.306346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339759 0.000000 3 C 2.650677 1.519455 0.000000 4 H 3.236645 2.092541 1.106051 0.000000 5 C 3.696101 2.487146 1.551051 2.147104 0.000000 6 H 3.922145 2.658917 2.196921 2.502395 1.098000 7 H 4.670217 3.453469 2.206948 2.489435 1.094443 8 H 3.771734 2.813501 2.195942 3.073208 1.096402 9 Si 3.647373 3.063128 1.923817 2.387603 2.852984 10 C 4.207789 3.964957 3.195206 4.034338 3.611955 11 H 5.157500 4.977395 4.132324 4.842080 4.570157 12 H 3.736720 3.830738 3.487375 4.422453 4.043027 13 H 4.627063 4.212189 3.383949 4.296055 3.302938 14 C 3.994545 3.839213 3.174003 3.214845 4.507632 15 H 4.973029 4.869165 4.109296 4.181703 5.301417 16 H 4.360508 4.055864 3.364386 3.030475 4.728036 17 H 3.481764 3.691315 3.468552 3.628711 4.913401 18 C 5.373276 4.508995 3.041324 3.039075 3.347231 19 C 5.956657 5.000207 3.574331 3.106880 3.964107 20 C 7.316116 6.298227 4.847514 4.340446 4.968960 21 C 8.088632 7.073252 5.561602 5.274543 5.415732 22 C 7.688062 6.750796 5.246143 5.243304 4.989350 23 C 6.404207 5.555078 4.094605 4.272466 3.987009 24 H 6.376237 5.647663 4.305798 4.735946 4.101010 25 H 8.513119 7.600380 6.119843 6.216679 5.714388 26 H 9.149758 8.105223 6.596767 6.262462 6.368271 27 H 7.907548 6.873289 5.502991 4.818957 5.683139 28 H 5.544001 4.625792 3.375158 2.646783 4.063488 29 C 1.501754 2.593938 3.431466 4.087447 4.593742 30 H 2.155386 3.268189 4.103404 4.537415 5.428374 31 H 2.143527 3.317230 4.248199 5.022899 5.191165 32 H 2.180788 2.833852 3.168750 3.891154 4.328481 33 H 1.091470 2.056275 3.543872 4.017327 4.419008 34 H 2.044294 1.094535 2.157996 2.433226 2.644342 6 7 8 9 10 6 H 0.000000 7 H 1.770175 0.000000 8 H 1.765483 1.773536 0.000000 9 Si 3.838016 2.962429 3.139185 0.000000 10 C 4.665963 3.787775 3.275037 1.896830 0.000000 11 H 5.651617 4.575074 4.276553 2.503418 1.096647 12 H 4.993945 4.466808 3.583336 2.530230 1.094437 13 H 4.336911 3.395300 2.738059 2.509290 1.096486 14 C 5.333588 4.679413 4.901888 1.898198 3.145108 15 H 6.210666 5.334111 5.612738 2.492305 3.313142 16 H 5.420125 4.825952 5.331885 2.500956 4.083941 17 H 5.661310 5.295649 5.209077 2.548160 3.458235 18 C 4.277838 2.784039 3.831394 1.903786 3.069362 19 C 4.660067 3.327827 4.716878 2.885526 4.393941 20 C 5.572372 4.130360 5.707742 4.201166 5.508774 21 C 6.096989 4.449616 5.960821 4.736616 5.628049 22 C 5.817762 4.059241 5.297174 4.219702 4.678348 23 C 4.947096 3.237116 4.210453 2.911310 3.297977 24 H 5.126673 3.494712 4.034979 3.041455 2.758785 25 H 6.539591 4.772292 5.872793 5.066782 5.199290 26 H 6.977642 5.356414 6.913903 5.823663 6.668925 27 H 6.147297 4.880379 6.523271 5.039542 6.490078 28 H 4.621677 3.647298 4.941193 2.997532 4.768774 29 C 5.080253 5.447080 4.511731 3.634730 3.796667 30 H 5.876489 6.235375 5.481830 4.196675 4.570281 31 H 5.642022 6.095665 4.900840 4.453296 4.201046 32 H 5.023888 5.031138 4.213299 2.836646 2.824292 33 H 4.411471 5.452700 4.474997 4.723510 5.244508 34 H 2.343924 3.629611 3.073536 3.974182 4.924393 11 12 13 14 15 11 H 0.000000 12 H 1.766942 0.000000 13 H 1.768896 1.762328 0.000000 14 C 3.338586 3.420682 4.092134 0.000000 15 H 3.134638 3.671010 4.307093 1.096850 0.000000 16 H 4.313157 4.432701 4.931613 1.096752 1.763834 17 H 3.738660 3.381102 4.463046 1.093254 1.770793 18 C 3.254121 4.046653 3.282234 3.026088 3.211894 19 C 4.577663 5.295637 4.655275 3.458084 3.693820 20 C 5.558877 6.490727 5.637501 4.753634 4.819503 21 C 5.532255 6.694187 5.579429 5.536535 5.445412 22 C 4.506193 5.771659 4.506148 5.287586 5.138059 23 C 3.225614 4.387919 3.199232 4.158925 4.099835 24 H 2.589868 3.834677 2.475566 4.430715 4.321598 25 H 4.918098 6.284323 4.889860 6.194441 5.961720 26 H 6.522596 7.744936 6.572971 6.569553 6.428601 27 H 6.563775 7.431035 6.661724 5.367722 5.466842 28 H 5.063399 5.520800 5.163319 3.169222 3.603531 29 C 4.554845 3.078421 4.455970 3.584069 4.362384 30 H 5.190452 3.900050 5.356381 3.631019 4.370022 31 H 4.936281 3.283367 4.744890 4.544339 5.213817 32 H 3.498301 2.144928 3.615191 2.841427 3.492299 33 H 6.205103 4.700866 5.596380 4.999585 5.988543 34 H 5.961818 4.832473 5.023570 4.798509 5.852083 16 17 18 19 20 16 H 0.000000 17 H 1.765318 0.000000 18 C 3.180576 4.019904 0.000000 19 C 3.139596 4.492823 1.408508 0.000000 20 C 4.381353 5.816090 2.448750 1.395246 0.000000 21 C 5.384855 6.614785 2.833060 2.417230 1.396394 22 C 5.416620 6.317204 2.447467 2.781316 2.411923 23 C 4.467419 5.122124 1.406498 2.401479 2.783327 24 H 4.966397 5.265742 2.163487 3.395459 3.870431 25 H 6.413144 7.194462 3.426795 3.868645 3.399483 26 H 6.363912 7.655158 3.920141 3.403757 2.158478 27 H 4.800235 6.396958 3.428610 2.155021 1.087326 28 H 2.555749 4.106110 2.167128 1.088847 2.139893 29 C 4.210552 2.809359 5.525744 6.264593 7.653869 30 H 4.120072 2.654838 6.033746 6.616595 8.008215 31 H 5.256657 3.758067 6.349661 7.204597 8.579474 32 H 3.666831 2.197588 4.733488 5.597130 6.965268 33 H 5.276885 4.406737 6.402082 6.910372 8.249888 34 H 4.858960 4.690253 5.171410 5.500466 6.701786 21 22 23 24 25 21 C 0.000000 22 C 1.395006 0.000000 23 C 2.418596 1.396982 0.000000 24 H 3.393777 2.141736 1.087325 0.000000 25 H 2.156047 1.087352 2.155712 2.458728 0.000000 26 H 1.087081 2.157666 3.405339 4.289778 2.487438 27 H 2.157312 3.399260 3.870632 4.957756 4.300893 28 H 3.393409 3.869911 3.396911 4.309904 4.957259 29 C 8.348066 7.828805 6.474753 6.320468 8.603720 30 H 8.811230 8.402583 7.085616 7.023895 9.230620 31 H 9.179406 8.546069 7.163334 6.867240 9.240910 32 H 7.561825 6.965206 5.595795 5.392304 7.704078 33 H 9.063710 8.702445 7.440539 7.414813 9.528699 34 H 7.513149 7.290819 6.199464 6.355616 8.140431 26 27 28 29 30 26 H 0.000000 27 H 2.488194 0.000000 28 H 4.288782 2.456746 0.000000 29 C 9.432768 8.318710 5.928138 0.000000 30 H 9.885306 8.583127 6.147855 1.099394 0.000000 31 H 10.265746 9.296352 6.944233 1.098335 1.759179 32 H 8.647858 7.704526 5.394538 1.088853 1.767846 33 H 10.110079 8.782067 6.429246 2.175814 2.578595 34 H 8.492090 7.181749 5.073015 3.498663 4.095914 31 32 33 34 31 H 0.000000 32 H 1.765238 0.000000 33 H 2.466804 3.096722 0.000000 34 H 4.102669 3.887450 2.245998 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1909078 0.3344246 0.3225879 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7365632978 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000121 0.000292 -0.000247 Rot= 1.000000 -0.000014 0.000015 0.000030 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) = -796.928129794 A.U. after 9 cycles NFock= 9 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 -0.000752686 -0.002270055 0.000833843 2 6 0.001487309 0.003390888 -0.001418741 3 6 -0.002181032 0.000498041 0.000905869 4 1 0.001437843 -0.001638281 -0.000316891 5 6 -0.000014509 0.000000405 -0.000005860 6 1 -0.000008880 -0.000006281 -0.000001385 7 1 -0.000005657 -0.000007472 0.000004125 8 1 -0.000007426 -0.000003558 0.000003677 9 14 -0.000012365 -0.000017097 0.000019433 10 6 -0.000011514 -0.000003223 -0.000019763 11 1 0.000004710 0.000010221 0.000008057 12 1 0.000004039 0.000017440 -0.000000301 13 1 0.000003825 0.000007471 0.000006820 14 6 0.000016197 0.000022606 0.000012167 15 1 0.000007889 0.000006067 -0.000003200 16 1 0.000001305 0.000001467 -0.000004251 17 1 0.000001344 -0.000001576 -0.000003488 18 6 0.000009793 0.000005763 -0.000017467 19 6 0.000016575 -0.000001489 0.000002128 20 6 -0.000000664 -0.000005520 -0.000014383 21 6 0.000003983 -0.000015759 0.000001636 22 6 0.000014770 0.000000482 0.000003905 23 6 -0.000004064 -0.000000535 -0.000010958 24 1 0.000002580 0.000001295 0.000003622 25 1 0.000005025 -0.000001289 -0.000002129 26 1 0.000011421 -0.000006321 -0.000008603 27 1 0.000011293 -0.000010469 -0.000006918 28 1 0.000004900 -0.000007136 -0.000007029 29 6 -0.000031429 0.000018055 0.000005712 30 1 0.000003476 0.000003498 0.000006228 31 1 -0.000002054 0.000008108 0.000007437 32 1 0.000004044 0.000004549 0.000011314 33 1 -0.000012421 0.000001678 0.000000653 34 1 -0.000007623 -0.000001974 0.000004744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390888 RMS 0.000567271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720820 RMS 0.000208782 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= -1.35D-06 DEPred=-1.28D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 1.2561D+00 1.2038D-01 Trust test= 1.05D+00 RLast= 4.01D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00070 0.00158 0.00212 0.00287 Eigenvalues --- 0.00482 0.01266 0.01560 0.01996 0.02007 Eigenvalues --- 0.02073 0.02138 0.02164 0.02278 0.02331 Eigenvalues --- 0.02390 0.02408 0.02509 0.02757 0.02911 Eigenvalues --- 0.03276 0.03455 0.03803 0.04472 0.04742 Eigenvalues --- 0.04968 0.05172 0.05377 0.05426 0.05956 Eigenvalues --- 0.06793 0.06983 0.07894 0.10122 0.11313 Eigenvalues --- 0.12441 0.12870 0.13229 0.13387 0.13598 Eigenvalues --- 0.13935 0.14274 0.14696 0.14950 0.15297 Eigenvalues --- 0.15445 0.15662 0.15927 0.15977 0.16072 Eigenvalues --- 0.16275 0.16296 0.16428 0.16585 0.16879 Eigenvalues --- 0.17530 0.18646 0.19305 0.19738 0.20132 Eigenvalues --- 0.20620 0.21880 0.22002 0.23194 0.27513 Eigenvalues --- 0.29705 0.32542 0.33612 0.33689 0.33835 Eigenvalues --- 0.33893 0.33952 0.34036 0.34066 0.34138 Eigenvalues --- 0.34345 0.34399 0.34527 0.34564 0.34667 Eigenvalues --- 0.34796 0.34875 0.35093 0.35128 0.35134 Eigenvalues --- 0.35160 0.35222 0.36110 0.41472 0.41602 Eigenvalues --- 0.43906 0.45567 0.45742 0.46654 0.60751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.56516641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07526 -0.08263 0.00737 Iteration 1 RMS(Cart)= 0.00064601 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53178 -0.00001 0.00000 -0.00001 -0.00001 2.53177 R2 2.83790 0.00001 0.00001 0.00004 0.00005 2.83795 R3 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R4 2.87135 0.00000 0.00001 0.00001 0.00002 2.87137 R5 2.06837 0.00000 0.00000 0.00000 -0.00001 2.06836 R6 2.09013 0.00000 0.00000 0.00001 0.00000 2.09014 R7 2.93106 0.00000 0.00003 -0.00004 -0.00002 2.93105 R8 3.63549 -0.00001 0.00001 0.00000 0.00001 3.63549 R9 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R10 2.06820 0.00000 0.00000 0.00002 0.00001 2.06821 R11 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R12 3.58449 -0.00002 0.00000 -0.00007 -0.00007 3.58442 R13 3.58707 0.00001 0.00001 0.00006 0.00007 3.58715 R14 3.59763 -0.00001 -0.00001 -0.00004 -0.00005 3.59759 R15 2.07236 0.00000 0.00000 0.00001 0.00000 2.07237 R16 2.06819 0.00000 0.00000 -0.00001 -0.00002 2.06817 R17 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 R18 2.07275 0.00000 0.00000 -0.00001 -0.00001 2.07274 R19 2.07256 0.00000 0.00000 -0.00001 -0.00001 2.07255 R20 2.06595 0.00001 0.00000 0.00002 0.00002 2.06597 R21 2.66169 0.00000 0.00000 0.00001 0.00001 2.66171 R22 2.65790 0.00000 0.00000 -0.00001 -0.00001 2.65789 R23 2.63663 -0.00001 0.00000 -0.00002 -0.00002 2.63661 R24 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63880 0.00001 0.00000 0.00002 0.00002 2.63883 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63618 -0.00001 0.00000 -0.00002 -0.00002 2.63616 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63991 0.00001 0.00000 0.00002 0.00003 2.63994 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R32 2.07755 -0.00001 0.00000 -0.00002 -0.00002 2.07754 R33 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07554 R34 2.05763 0.00001 0.00000 0.00000 0.00000 2.05763 A1 2.29907 -0.00002 0.00003 -0.00007 -0.00005 2.29903 A2 2.00940 0.00001 0.00000 0.00004 0.00004 2.00943 A3 1.97444 0.00001 -0.00002 0.00003 0.00001 1.97445 A4 2.37141 -0.00003 -0.00001 -0.00005 -0.00006 2.37135 A5 1.98717 0.00005 0.00000 0.00005 0.00005 1.98722 A6 1.92389 0.00000 0.00001 0.00000 0.00001 1.92390 A7 1.82543 0.00000 0.00006 -0.00002 0.00003 1.82546 A8 1.88827 -0.00019 -0.00003 0.00004 0.00001 1.88828 A9 2.18577 0.00016 -0.00007 -0.00001 -0.00008 2.18569 A10 1.86074 -0.00063 0.00000 0.00001 0.00001 1.86075 A11 1.75422 0.00053 0.00012 -0.00006 0.00006 1.75428 A12 1.91836 0.00002 -0.00004 0.00003 -0.00001 1.91835 A13 1.93557 0.00000 -0.00001 0.00001 0.00001 1.93558 A14 1.95326 0.00000 0.00001 0.00002 0.00003 1.95328 A15 1.93588 0.00000 0.00001 0.00001 0.00002 1.93590 A16 1.87946 0.00000 0.00000 0.00000 0.00000 1.87945 A17 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A18 1.88667 0.00000 0.00000 -0.00004 -0.00005 1.88663 A19 1.98097 -0.00001 -0.00008 -0.00012 -0.00020 1.98076 A20 1.95981 0.00001 0.00000 0.00002 0.00002 1.95983 A21 1.83660 0.00000 0.00008 -0.00011 -0.00004 1.83656 A22 1.95372 0.00000 0.00003 0.00003 0.00006 1.95378 A23 1.88013 0.00001 0.00001 0.00017 0.00018 1.88030 A24 1.84106 -0.00001 -0.00002 0.00002 0.00000 1.84106 A25 1.93104 0.00000 0.00001 0.00010 0.00010 1.93114 A26 1.96805 -0.00001 0.00000 -0.00012 -0.00012 1.96792 A27 1.93875 -0.00001 -0.00003 -0.00006 -0.00009 1.93866 A28 1.87616 0.00001 0.00002 0.00002 0.00004 1.87620 A29 1.87662 0.00000 0.00001 -0.00001 0.00000 1.87662 A30 1.86925 0.00001 0.00000 0.00007 0.00008 1.86933 A31 1.91505 0.00001 0.00002 0.00005 0.00007 1.91512 A32 1.92618 0.00001 -0.00002 0.00008 0.00006 1.92624 A33 1.99142 -0.00001 0.00001 -0.00014 -0.00013 1.99130 A34 1.86826 0.00000 -0.00001 0.00003 0.00002 1.86827 A35 1.88334 0.00000 0.00000 -0.00001 0.00000 1.88334 A36 1.87499 0.00000 0.00000 -0.00001 0.00000 1.87499 A37 2.10227 0.00001 0.00002 0.00001 0.00003 2.10229 A38 2.13707 -0.00001 -0.00002 -0.00002 -0.00004 2.13703 A39 2.04379 0.00000 0.00000 0.00001 0.00001 2.04380 A40 2.12420 0.00000 0.00000 -0.00001 -0.00002 2.12418 A41 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A42 2.06710 0.00000 0.00000 0.00002 0.00003 2.06713 A43 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A44 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A45 2.09571 0.00000 0.00000 -0.00002 -0.00002 2.09569 A46 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A47 2.09796 0.00000 0.00000 -0.00002 -0.00003 2.09793 A48 2.09868 0.00000 0.00000 0.00002 0.00002 2.09871 A49 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09533 A50 2.09565 0.00000 0.00000 0.00002 0.00002 2.09567 A51 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09094 0.00000 0.00000 0.00002 0.00002 2.09096 A54 2.06957 0.00000 0.00000 -0.00003 -0.00003 2.06954 A55 1.93680 0.00000 -0.00004 0.00003 -0.00001 1.93679 A56 1.92142 0.00000 0.00002 -0.00002 -0.00001 1.92141 A57 1.98459 -0.00001 0.00002 -0.00010 -0.00008 1.98451 A58 1.85610 0.00001 0.00000 0.00006 0.00006 1.85616 A59 1.88108 0.00001 -0.00001 0.00004 0.00002 1.88111 A60 1.87837 0.00000 0.00001 0.00001 0.00002 1.87839 D1 -0.07403 0.00045 0.00031 -0.00021 0.00010 -0.07393 D2 3.11340 -0.00045 0.00017 -0.00008 0.00009 3.11349 D3 3.09505 0.00045 0.00014 -0.00015 -0.00001 3.09504 D4 -0.00070 -0.00045 0.00000 -0.00002 -0.00002 -0.00072 D5 2.00326 0.00000 0.00017 -0.00067 -0.00051 2.00276 D6 -2.22987 0.00000 0.00016 -0.00060 -0.00044 -2.23032 D7 -0.12077 0.00000 0.00020 -0.00067 -0.00047 -0.12124 D8 -1.16539 0.00000 0.00034 -0.00073 -0.00040 -1.16579 D9 0.88466 0.00000 0.00032 -0.00066 -0.00033 0.88432 D10 2.99376 0.00000 0.00037 -0.00073 -0.00036 2.99340 D11 -2.00713 -0.00172 0.00000 0.00000 0.00000 -2.00713 D12 2.29757 -0.00093 -0.00001 -0.00002 -0.00003 2.29754 D13 -0.00883 -0.00090 0.00017 -0.00011 0.00007 -0.00877 D14 1.08978 -0.00085 0.00014 -0.00013 0.00001 1.08980 D15 -0.88870 -0.00005 0.00013 -0.00015 -0.00002 -0.88872 D16 3.08808 -0.00002 0.00032 -0.00024 0.00008 3.08816 D17 0.87055 -0.00015 0.00009 0.00021 0.00029 0.87085 D18 2.96971 -0.00015 0.00008 0.00023 0.00031 2.97002 D19 -1.20491 -0.00015 0.00009 0.00019 0.00028 -1.20463 D20 -1.08434 0.00024 0.00004 0.00021 0.00025 -1.08409 D21 1.01482 0.00024 0.00004 0.00023 0.00026 1.01508 D22 3.12338 0.00024 0.00004 0.00019 0.00023 3.12362 D23 -2.97089 -0.00009 -0.00008 0.00026 0.00018 -2.97071 D24 -0.87173 -0.00009 -0.00008 0.00028 0.00019 -0.87154 D25 1.23683 -0.00009 -0.00008 0.00024 0.00016 1.23699 D26 1.21691 -0.00023 -0.00040 0.00026 -0.00013 1.21678 D27 -1.02081 -0.00023 -0.00036 0.00030 -0.00006 -1.02086 D28 -3.01476 -0.00022 -0.00038 0.00033 -0.00005 -3.01481 D29 -3.03466 0.00033 -0.00025 0.00018 -0.00008 -3.03474 D30 1.01081 0.00033 -0.00022 0.00022 -0.00001 1.01081 D31 -0.98314 0.00034 -0.00024 0.00024 0.00001 -0.98314 D32 -1.07787 -0.00012 -0.00021 0.00017 -0.00004 -1.07792 D33 2.96760 -0.00011 -0.00018 0.00021 0.00003 2.96763 D34 0.97364 -0.00011 -0.00020 0.00024 0.00004 0.97368 D35 3.04577 0.00000 0.00022 -0.00001 0.00021 3.04598 D36 -1.13559 0.00000 0.00025 0.00001 0.00026 -1.13533 D37 0.96285 0.00000 0.00023 -0.00002 0.00021 0.96305 D38 -0.99657 0.00000 0.00017 -0.00005 0.00012 -0.99645 D39 1.10526 0.00000 0.00020 -0.00004 0.00016 1.10542 D40 -3.07949 0.00000 0.00018 -0.00007 0.00011 -3.07938 D41 1.01972 0.00000 0.00017 0.00009 0.00026 1.01998 D42 3.12155 0.00000 0.00020 0.00011 0.00030 3.12186 D43 -1.06319 0.00000 0.00018 0.00008 0.00025 -1.06294 D44 -3.05921 -0.00001 -0.00071 0.00118 0.00047 -3.05874 D45 -1.00457 0.00000 -0.00073 0.00130 0.00057 -1.00401 D46 1.10842 0.00000 -0.00074 0.00125 0.00051 1.10893 D47 0.97198 0.00001 -0.00062 0.00130 0.00068 0.97266 D48 3.02661 0.00001 -0.00064 0.00141 0.00077 3.02739 D49 -1.14358 0.00001 -0.00065 0.00137 0.00072 -1.14286 D50 -1.06798 -0.00001 -0.00064 0.00107 0.00044 -1.06755 D51 0.98665 0.00000 -0.00065 0.00119 0.00053 0.98718 D52 3.09964 0.00000 -0.00066 0.00114 0.00048 3.10012 D53 1.13641 0.00000 -0.00013 -0.00071 -0.00085 1.13556 D54 -2.01713 0.00000 -0.00017 -0.00076 -0.00093 -2.01806 D55 -3.02811 -0.00001 -0.00019 -0.00083 -0.00101 -3.02912 D56 0.10154 -0.00001 -0.00022 -0.00087 -0.00109 0.10045 D57 -0.93882 0.00000 -0.00016 -0.00070 -0.00085 -0.93967 D58 2.19083 0.00000 -0.00019 -0.00074 -0.00093 2.18990 D59 3.13232 0.00000 -0.00003 -0.00004 -0.00007 3.13225 D60 -0.00632 0.00000 -0.00004 -0.00004 -0.00009 -0.00641 D61 0.00205 0.00000 0.00000 0.00000 0.00000 0.00206 D62 -3.13659 0.00000 -0.00001 0.00000 -0.00001 -3.13660 D63 -3.12992 0.00000 0.00004 0.00004 0.00007 -3.12985 D64 0.00978 0.00000 0.00003 0.00005 0.00007 0.00986 D65 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D66 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D67 -0.00287 0.00000 -0.00001 0.00002 0.00002 -0.00286 D68 -3.14135 0.00000 0.00000 -0.00002 -0.00002 -3.14137 D69 3.13581 0.00000 0.00000 0.00003 0.00003 3.13584 D70 -0.00266 0.00000 0.00001 -0.00002 0.00000 -0.00267 D71 0.00147 0.00000 0.00001 -0.00004 -0.00003 0.00144 D72 -3.13869 0.00000 0.00001 -0.00002 -0.00002 -3.13871 D73 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D74 -0.00022 0.00000 -0.00001 0.00002 0.00001 -0.00020 D75 0.00064 0.00000 -0.00001 0.00004 0.00003 0.00067 D76 -3.14050 0.00000 0.00000 0.00003 0.00003 -3.14048 D77 3.14080 0.00000 0.00000 0.00002 0.00002 3.14082 D78 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00033 D79 -0.00144 0.00000 0.00000 -0.00001 -0.00001 -0.00145 D80 -3.14116 0.00000 0.00001 -0.00002 -0.00001 -3.14118 D81 3.13970 0.00000 0.00000 0.00000 -0.00001 3.13970 D82 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-2.345034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309130 0.264560 -0.203094 2 6 0 1.506600 0.069382 0.365159 3 6 0 2.129833 0.355000 1.721174 4 1 0 2.925738 1.093991 1.511939 5 6 0 2.839539 -0.934902 2.209238 6 1 0 3.494608 -1.341327 1.427373 7 1 0 3.454184 -0.752300 3.096191 8 1 0 2.108909 -1.714318 2.455799 9 14 0 1.236481 1.209187 3.195409 10 6 0 -0.118992 0.139470 3.980412 11 1 0 -0.529488 0.628352 4.872111 12 1 0 -0.952675 -0.055074 3.298578 13 1 0 0.277657 -0.834449 4.290960 14 6 0 0.602509 2.941367 2.747151 15 1 0 0.177597 3.421847 3.636904 16 1 0 1.430354 3.573967 2.404595 17 1 0 -0.160693 2.948548 1.964403 18 6 0 2.588564 1.486362 4.506648 19 6 0 3.662561 2.360984 4.250764 20 6 0 4.661642 2.591880 5.196915 21 6 0 4.610187 1.950662 6.436328 22 6 0 3.556894 1.080282 6.717437 23 6 0 2.562685 0.853697 5.762551 24 1 0 1.752566 0.170939 6.007147 25 1 0 3.507864 0.577266 7.680196 26 1 0 5.385136 2.129835 7.177337 27 1 0 5.477935 3.273181 4.969378 28 1 0 3.724395 2.878235 3.294615 29 6 0 -0.980559 0.805630 0.343975 30 1 0 -1.246828 1.754879 -0.142516 31 1 0 -1.802290 0.108394 0.131977 32 1 0 -0.962438 0.976673 1.419157 33 1 0 0.236616 -0.041416 -1.248289 34 1 0 2.248362 -0.374141 -0.306463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339754 0.000000 3 C 2.650651 1.519465 0.000000 4 H 3.236654 2.092577 1.106053 0.000000 5 C 3.696082 2.487154 1.551043 2.147106 0.000000 6 H 3.922317 2.659055 2.196919 2.502308 1.098003 7 H 4.670187 3.453517 2.206964 2.489558 1.094449 8 H 3.771588 2.813385 2.195947 3.073220 1.096404 9 Si 3.647207 3.063076 1.923820 2.387662 2.852971 10 C 4.207216 3.964532 3.194968 4.034210 3.611680 11 H 5.156873 4.977019 4.132204 4.842123 4.570010 12 H 3.735777 3.829944 3.486864 4.422049 4.042479 13 H 4.626590 4.211784 3.383658 4.295832 3.302558 14 C 3.994410 3.839214 3.174058 3.214955 4.507673 15 H 4.973062 4.869249 4.109355 4.181706 5.301454 16 H 4.359973 4.055519 3.364237 3.030394 4.727987 17 H 3.481748 3.691483 3.468741 3.629071 4.913503 18 C 5.373108 4.508925 3.041262 3.039066 3.347177 19 C 5.956287 4.999754 3.573801 3.106339 3.963340 20 C 7.315797 6.297869 4.847109 4.340056 4.968346 21 C 8.088507 7.073228 5.561561 5.274548 5.415714 22 C 7.688116 6.751078 5.246444 5.243640 4.989932 23 C 6.404258 5.555385 4.094971 4.272850 3.987702 24 H 6.376470 5.648260 4.306481 4.736587 4.102257 25 H 8.513281 7.600840 6.120320 6.217176 5.715304 26 H 9.149637 8.105201 6.596723 6.262455 6.368256 27 H 7.907137 6.872748 5.502399 4.818346 5.682206 28 H 5.543401 4.624930 3.374175 2.645621 4.062145 29 C 1.501779 2.593930 3.431368 4.087352 4.593670 30 H 2.155395 3.268028 4.103029 4.536992 5.428081 31 H 2.143538 3.317326 4.248288 5.022942 5.191344 32 H 2.180755 2.833768 3.168570 3.891052 4.328207 33 H 1.091472 2.056295 3.543886 4.017385 4.419051 34 H 2.044320 1.094531 2.158010 2.433277 2.644370 6 7 8 9 10 6 H 0.000000 7 H 1.770180 0.000000 8 H 1.765487 1.773512 0.000000 9 Si 3.837996 2.962345 3.139273 0.000000 10 C 4.665713 3.787438 3.274831 1.896795 0.000000 11 H 5.651478 4.574903 4.276424 2.503467 1.096649 12 H 4.993414 4.466261 3.582828 2.530099 1.094428 13 H 4.336569 3.394782 2.737785 2.509188 1.096490 14 C 5.333622 4.679430 4.901993 1.898237 3.145175 15 H 6.210670 5.334032 5.612946 2.492391 3.313602 16 H 5.419984 4.826052 5.331887 2.501031 4.084047 17 H 5.661507 5.295711 5.209115 2.548106 3.457882 18 C 4.277695 2.783935 3.831501 1.903760 3.069511 19 C 4.659062 3.327011 4.716336 2.885529 4.394128 20 C 5.571493 4.129714 5.707320 4.201143 5.508961 21 C 6.096829 4.449591 5.960962 4.736585 5.628238 22 C 5.818320 4.059844 5.297925 4.219671 4.678522 23 C 4.947765 3.237819 4.211321 2.911256 3.298110 24 H 5.127962 3.495933 4.036490 3.041411 2.758872 25 H 6.540564 4.773231 5.873905 5.066738 5.199438 26 H 6.977474 5.356401 6.914051 5.823632 6.669131 27 H 6.145980 4.879436 6.522543 5.039541 6.490284 28 H 4.619967 3.645980 4.940136 2.997546 4.768938 29 C 5.080384 5.446906 4.511624 3.634390 3.796016 30 H 5.876416 6.234957 5.481564 4.195991 4.569475 31 H 5.642418 6.095726 4.901010 4.453143 4.200584 32 H 5.023789 5.030740 4.212984 2.836261 2.823533 33 H 4.411740 5.452761 4.474857 4.723365 5.243900 34 H 2.344092 3.629747 3.073371 3.974159 4.923967 11 12 13 14 15 11 H 0.000000 12 H 1.766964 0.000000 13 H 1.768900 1.762375 0.000000 14 C 3.338700 3.420721 4.092147 0.000000 15 H 3.135175 3.671643 4.307419 1.096846 0.000000 16 H 4.313498 4.432603 4.931655 1.096747 1.763838 17 H 3.738193 3.380681 4.462744 1.093262 1.770794 18 C 3.254534 4.046706 3.282221 3.026101 3.211747 19 C 4.578358 5.295696 4.655103 3.458558 3.694216 20 C 5.559566 6.490809 5.637359 4.753951 4.819662 21 C 5.532769 6.694316 5.579449 5.536516 5.445091 22 C 4.506438 5.771814 4.506371 5.287268 5.137340 23 C 3.225709 4.388027 3.199496 4.158521 4.099075 24 H 2.589460 3.834808 2.476179 4.430066 4.320530 25 H 4.918147 6.284492 4.890205 6.193949 5.960750 26 H 6.523136 7.745092 6.573013 6.569525 6.428252 27 H 6.564581 7.431124 6.661514 5.368256 5.467282 28 H 5.064187 5.520806 5.163016 3.170154 3.604504 29 C 4.553999 3.077542 4.455520 3.583675 4.362258 30 H 5.189425 3.899178 5.355781 3.630148 4.369415 31 H 4.935509 3.282671 4.744710 4.543999 5.213773 32 H 3.497380 2.144020 3.614589 2.841241 3.492414 33 H 6.204417 4.699851 5.595879 4.999441 5.988554 34 H 5.961465 4.831641 5.023132 4.798540 5.852156 16 17 18 19 20 16 H 0.000000 17 H 1.765318 0.000000 18 C 3.180907 4.019877 0.000000 19 C 3.140449 4.493323 1.408514 0.000000 20 C 4.382097 5.816465 2.448733 1.395234 0.000000 21 C 5.385288 6.614770 2.833055 2.417239 1.396407 22 C 5.416756 6.316819 2.447479 2.781338 2.411925 23 C 4.467427 5.121632 1.406495 2.401487 2.783315 24 H 4.966166 5.264927 2.163499 3.395476 3.870420 25 H 6.413130 7.193857 3.426803 3.868667 3.399494 26 H 6.364345 7.655142 3.920135 3.403751 2.158472 27 H 4.801197 6.397608 3.428602 2.155015 1.087327 28 H 2.557108 4.107106 2.167129 1.088850 2.139902 29 C 4.209792 2.808925 5.525384 6.264239 7.653506 30 H 4.118757 2.653986 6.032997 6.615919 8.007504 31 H 5.255946 3.757538 6.349498 7.204385 8.579261 32 H 3.666399 2.197357 4.733075 5.596869 6.964958 33 H 5.276321 4.406713 6.401957 6.910008 8.249591 34 H 4.858656 4.690484 5.171387 5.499927 6.701371 21 22 23 24 25 21 C 0.000000 22 C 1.394994 0.000000 23 C 2.418588 1.396996 0.000000 24 H 3.393759 2.141732 1.087327 0.000000 25 H 2.156047 1.087352 2.155723 2.458712 0.000000 26 H 1.087081 2.157670 3.405345 4.289776 2.487466 27 H 2.157311 3.399253 3.870621 4.957746 4.300893 28 H 3.393432 3.869936 3.396915 4.309918 4.957285 29 C 8.347712 7.828469 6.474399 6.320152 8.603385 30 H 8.810456 8.401773 7.084796 7.023076 9.229773 31 H 9.179250 8.545975 7.163228 6.867207 9.240844 32 H 7.561402 6.964687 5.595238 5.391670 7.703489 33 H 9.063654 8.702599 7.440678 7.415157 9.528991 34 H 7.513198 7.291281 6.199944 6.356461 8.141145 26 27 28 29 30 26 H 0.000000 27 H 2.488160 0.000000 28 H 4.288788 2.456770 0.000000 29 C 9.432414 8.318371 5.927778 0.000000 30 H 9.884523 8.582490 6.147264 1.099385 0.000000 31 H 10.265594 9.296128 6.943957 1.098327 1.759204 32 H 8.647434 7.704312 5.394412 1.088853 1.767854 33 H 10.110032 8.781648 6.428602 2.175846 2.578762 34 H 8.492144 7.181058 5.071921 3.498694 4.095847 31 32 33 34 31 H 0.000000 32 H 1.765245 0.000000 33 H 2.466722 3.096692 0.000000 34 H 4.102786 3.887377 2.246077 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1909389 0.3344490 0.3225909 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7481436869 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000006 0.000004 0.000013 Rot= 1.000000 0.000004 0.000002 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) = -796.928129818 A.U. after 7 cycles NFock= 7 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 -0.000763326 -0.002261806 0.000830482 2 6 0.001495043 0.003392255 -0.001408844 3 6 -0.002186682 0.000503146 0.000901823 4 1 0.001435104 -0.001639944 -0.000318153 5 6 -0.000009691 -0.000006221 -0.000001929 6 1 -0.000010564 -0.000006188 -0.000000620 7 1 -0.000005102 -0.000004773 -0.000000864 8 1 -0.000009271 -0.000001605 0.000001538 9 14 -0.000001953 -0.000002191 0.000002626 10 6 -0.000003192 0.000001290 -0.000000003 11 1 0.000002410 0.000009184 0.000005106 12 1 -0.000001364 0.000010128 0.000005334 13 1 -0.000001711 0.000007447 0.000004923 14 6 0.000009102 0.000007381 0.000003706 15 1 0.000008237 0.000004074 0.000000046 16 1 0.000007493 0.000000981 -0.000002300 17 1 0.000004072 0.000005018 0.000001243 18 6 0.000005905 0.000001355 -0.000006721 19 6 0.000007665 -0.000004091 -0.000001723 20 6 0.000007276 -0.000006883 -0.000007158 21 6 0.000008137 -0.000007301 -0.000004607 22 6 0.000006334 -0.000002691 -0.000002446 23 6 0.000002643 -0.000000183 -0.000001682 24 1 0.000001587 0.000001474 0.000000498 25 1 0.000005984 -0.000001471 -0.000002573 26 1 0.000010399 -0.000007432 -0.000007162 27 1 0.000010530 -0.000010221 -0.000007598 28 1 0.000005931 -0.000006116 -0.000005332 29 6 -0.000010948 0.000007484 0.000004680 30 1 -0.000001363 0.000006013 0.000003775 31 1 -0.000006092 0.000008325 0.000006507 32 1 -0.000003157 0.000006831 0.000003758 33 1 -0.000010839 0.000000928 0.000002275 34 1 -0.000008595 -0.000004196 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392255 RMS 0.000567214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721238 RMS 0.000208740 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= -2.38D-08 DEPred=-2.35D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.29D-03 DXMaxT set to 7.47D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00031 0.00068 0.00162 0.00212 0.00286 Eigenvalues --- 0.00479 0.01272 0.01569 0.01997 0.02007 Eigenvalues --- 0.02074 0.02138 0.02163 0.02278 0.02318 Eigenvalues --- 0.02390 0.02407 0.02508 0.02819 0.02826 Eigenvalues --- 0.03273 0.03445 0.03823 0.04473 0.04739 Eigenvalues --- 0.04973 0.05145 0.05377 0.05425 0.05946 Eigenvalues --- 0.06769 0.06989 0.07858 0.09848 0.11324 Eigenvalues --- 0.12382 0.12791 0.13281 0.13347 0.13599 Eigenvalues --- 0.13927 0.14287 0.14570 0.14907 0.15027 Eigenvalues --- 0.15315 0.15651 0.15927 0.15966 0.16066 Eigenvalues --- 0.16255 0.16323 0.16500 0.16588 0.16873 Eigenvalues --- 0.17239 0.18645 0.19300 0.19770 0.20003 Eigenvalues --- 0.20291 0.21881 0.22002 0.23193 0.27560 Eigenvalues --- 0.30071 0.32481 0.33570 0.33768 0.33837 Eigenvalues --- 0.33884 0.33991 0.34038 0.34074 0.34162 Eigenvalues --- 0.34331 0.34398 0.34528 0.34582 0.34681 Eigenvalues --- 0.34816 0.34910 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35220 0.36044 0.41477 0.41634 Eigenvalues --- 0.45505 0.45738 0.46644 0.47870 0.61264 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.43275466D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96635 0.08801 -0.07529 0.02093 Iteration 1 RMS(Cart)= 0.00015289 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53177 0.00000 0.00000 0.00000 0.00000 2.53176 R2 2.83795 0.00000 0.00000 0.00001 0.00001 2.83796 R3 2.06258 0.00000 0.00000 0.00001 0.00000 2.06259 R4 2.87137 0.00000 0.00000 0.00001 0.00001 2.87138 R5 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R6 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 R7 2.93105 0.00000 0.00002 -0.00001 0.00000 2.93105 R8 3.63549 0.00000 -0.00001 -0.00001 -0.00002 3.63547 R9 2.07493 0.00000 0.00000 0.00000 0.00000 2.07492 R10 2.06821 0.00000 0.00000 0.00000 0.00000 2.06821 R11 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R12 3.58442 0.00000 0.00000 -0.00001 -0.00001 3.58441 R13 3.58715 0.00000 0.00000 0.00000 0.00001 3.58716 R14 3.59759 0.00000 0.00000 0.00000 -0.00001 3.59758 R15 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R16 2.06817 0.00000 0.00000 0.00000 -0.00001 2.06816 R17 2.07207 0.00000 0.00000 0.00000 0.00000 2.07206 R18 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R19 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R20 2.06597 0.00000 0.00000 0.00001 0.00000 2.06597 R21 2.66171 0.00000 0.00000 0.00000 0.00000 2.66170 R22 2.65789 0.00000 0.00000 0.00000 0.00000 2.65789 R23 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 0.00000 0.00000 2.63883 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63616 0.00000 0.00000 0.00000 0.00000 2.63616 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63994 0.00000 0.00000 0.00000 0.00000 2.63994 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R32 2.07754 0.00000 0.00000 0.00000 0.00000 2.07753 R33 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R34 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 A1 2.29903 0.00001 0.00001 0.00001 0.00002 2.29905 A2 2.00943 0.00000 0.00000 0.00000 0.00000 2.00943 A3 1.97445 0.00000 -0.00001 -0.00001 -0.00002 1.97443 A4 2.37135 0.00002 0.00003 -0.00001 0.00002 2.37137 A5 1.98722 0.00002 0.00000 0.00001 0.00000 1.98722 A6 1.92390 -0.00001 -0.00002 0.00000 -0.00002 1.92388 A7 1.82546 -0.00001 0.00002 -0.00002 0.00001 1.82547 A8 1.88828 -0.00020 -0.00003 0.00000 -0.00003 1.88825 A9 2.18569 0.00019 0.00000 0.00000 0.00000 2.18569 A10 1.86075 -0.00062 0.00002 0.00000 0.00002 1.86077 A11 1.75428 0.00053 0.00002 0.00001 0.00003 1.75432 A12 1.91835 0.00001 -0.00001 0.00000 -0.00002 1.91833 A13 1.93558 0.00000 0.00000 0.00000 0.00000 1.93557 A14 1.95328 0.00000 0.00001 -0.00001 0.00000 1.95328 A15 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A16 1.87945 0.00000 -0.00001 0.00001 0.00000 1.87945 A17 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A18 1.88663 0.00000 0.00000 0.00001 0.00000 1.88663 A19 1.98076 0.00000 -0.00004 -0.00003 -0.00007 1.98069 A20 1.95983 0.00000 0.00001 0.00000 0.00002 1.95985 A21 1.83656 0.00000 0.00002 0.00000 0.00002 1.83658 A22 1.95378 0.00000 0.00002 0.00004 0.00007 1.95385 A23 1.88030 0.00000 0.00001 0.00001 0.00002 1.88032 A24 1.84106 0.00000 -0.00003 -0.00003 -0.00005 1.84101 A25 1.93114 0.00000 0.00001 0.00002 0.00002 1.93116 A26 1.96792 0.00000 0.00000 -0.00001 -0.00001 1.96791 A27 1.93866 0.00000 -0.00003 -0.00003 -0.00005 1.93861 A28 1.87620 0.00000 0.00001 0.00001 0.00002 1.87622 A29 1.87662 0.00000 0.00001 -0.00001 0.00000 1.87662 A30 1.86933 0.00000 0.00001 0.00002 0.00002 1.86935 A31 1.91512 0.00000 0.00000 0.00000 0.00000 1.91512 A32 1.92624 0.00000 -0.00001 -0.00001 -0.00002 1.92621 A33 1.99130 0.00000 0.00002 0.00000 0.00002 1.99131 A34 1.86827 0.00000 -0.00001 0.00001 0.00000 1.86827 A35 1.88334 0.00000 0.00000 0.00000 0.00000 1.88334 A36 1.87499 0.00000 0.00001 -0.00001 0.00000 1.87499 A37 2.10229 0.00000 0.00002 0.00001 0.00003 2.10232 A38 2.13703 0.00000 -0.00002 -0.00001 -0.00003 2.13700 A39 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 A40 2.12418 0.00000 0.00000 0.00000 0.00000 2.12418 A41 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A42 2.06713 0.00000 0.00000 0.00000 0.00000 2.06714 A43 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A47 2.09793 0.00000 0.00000 0.00000 -0.00001 2.09793 A48 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A49 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A50 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A51 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A52 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A53 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A54 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A55 1.93679 0.00000 -0.00001 -0.00001 -0.00003 1.93677 A56 1.92141 0.00000 0.00001 -0.00001 -0.00001 1.92141 A57 1.98451 0.00000 0.00000 0.00001 0.00001 1.98452 A58 1.85616 0.00000 0.00000 0.00001 0.00001 1.85617 A59 1.88111 0.00000 0.00000 0.00000 0.00000 1.88111 A60 1.87839 0.00000 0.00000 0.00000 0.00001 1.87840 D1 -0.07393 0.00045 0.00009 -0.00002 0.00007 -0.07386 D2 3.11349 -0.00045 0.00008 -0.00004 0.00004 3.11353 D3 3.09504 0.00045 0.00002 0.00003 0.00004 3.09509 D4 -0.00072 -0.00045 0.00001 0.00000 0.00001 -0.00071 D5 2.00276 0.00000 -0.00001 0.00011 0.00010 2.00285 D6 -2.23032 0.00000 -0.00001 0.00010 0.00009 -2.23022 D7 -0.12124 0.00000 0.00000 0.00010 0.00010 -0.12114 D8 -1.16579 0.00000 0.00006 0.00007 0.00012 -1.16566 D9 0.88432 0.00000 0.00006 0.00006 0.00012 0.88444 D10 2.99340 0.00000 0.00007 0.00006 0.00013 2.99353 D11 -2.00713 -0.00172 0.00000 0.00000 0.00000 -2.00713 D12 2.29754 -0.00092 -0.00002 0.00001 -0.00001 2.29753 D13 -0.00877 -0.00089 0.00005 0.00001 0.00005 -0.00872 D14 1.08980 -0.00085 0.00001 0.00002 0.00004 1.08983 D15 -0.88872 -0.00005 0.00000 0.00003 0.00003 -0.88869 D16 3.08816 -0.00002 0.00006 0.00003 0.00009 3.08825 D17 0.87085 -0.00016 0.00002 0.00001 0.00003 0.87088 D18 2.97002 -0.00016 0.00002 0.00001 0.00003 2.97005 D19 -1.20463 -0.00016 0.00002 0.00001 0.00003 -1.20460 D20 -1.08409 0.00024 0.00000 0.00003 0.00003 -1.08406 D21 1.01508 0.00024 0.00000 0.00003 0.00003 1.01511 D22 3.12362 0.00024 0.00000 0.00003 0.00003 3.12365 D23 -2.97071 -0.00008 -0.00002 0.00002 -0.00001 -2.97072 D24 -0.87154 -0.00008 -0.00003 0.00002 -0.00001 -0.87155 D25 1.23699 -0.00008 -0.00002 0.00001 0.00000 1.23699 D26 1.21678 -0.00022 -0.00009 0.00002 -0.00006 1.21671 D27 -1.02086 -0.00023 -0.00010 -0.00001 -0.00011 -1.02097 D28 -3.01481 -0.00022 -0.00008 0.00002 -0.00006 -3.01487 D29 -3.03474 0.00034 -0.00004 0.00002 -0.00002 -3.03476 D30 1.01081 0.00033 -0.00005 -0.00002 -0.00007 1.01074 D31 -0.98314 0.00034 -0.00003 0.00001 -0.00002 -0.98316 D32 -1.07792 -0.00011 -0.00002 0.00002 0.00001 -1.07791 D33 2.96763 -0.00011 -0.00003 -0.00001 -0.00004 2.96759 D34 0.97368 -0.00011 -0.00001 0.00002 0.00000 0.97369 D35 3.04598 0.00000 0.00010 0.00010 0.00020 3.04618 D36 -1.13533 0.00000 0.00012 0.00012 0.00024 -1.13509 D37 0.96305 0.00000 0.00010 0.00012 0.00022 0.96328 D38 -0.99645 0.00000 0.00011 0.00012 0.00022 -0.99623 D39 1.10542 0.00000 0.00012 0.00014 0.00026 1.10568 D40 -3.07938 0.00000 0.00011 0.00013 0.00024 -3.07913 D41 1.01998 0.00000 0.00009 0.00012 0.00021 1.02019 D42 3.12186 0.00000 0.00011 0.00014 0.00024 3.12210 D43 -1.06294 0.00000 0.00010 0.00013 0.00023 -1.06272 D44 -3.05874 0.00000 -0.00019 -0.00010 -0.00029 -3.05903 D45 -1.00401 0.00000 -0.00021 -0.00009 -0.00030 -1.00431 D46 1.10893 0.00000 -0.00020 -0.00011 -0.00031 1.10862 D47 0.97266 0.00000 -0.00017 -0.00010 -0.00027 0.97239 D48 3.02739 0.00000 -0.00019 -0.00009 -0.00028 3.02711 D49 -1.14286 0.00000 -0.00018 -0.00010 -0.00028 -1.14314 D50 -1.06755 0.00000 -0.00018 -0.00012 -0.00029 -1.06784 D51 0.98718 0.00000 -0.00020 -0.00011 -0.00031 0.98687 D52 3.10012 0.00000 -0.00019 -0.00012 -0.00031 3.09981 D53 1.13556 0.00000 -0.00014 0.00006 -0.00008 1.13548 D54 -2.01806 0.00000 -0.00018 0.00005 -0.00013 -2.01818 D55 -3.02912 0.00000 -0.00017 0.00003 -0.00014 -3.02926 D56 0.10045 0.00000 -0.00020 0.00002 -0.00019 0.10026 D57 -0.93967 0.00000 -0.00015 0.00007 -0.00008 -0.93975 D58 2.18990 0.00000 -0.00019 0.00006 -0.00013 2.18977 D59 3.13225 0.00000 -0.00004 0.00000 -0.00004 3.13221 D60 -0.00641 0.00000 -0.00004 -0.00001 -0.00005 -0.00646 D61 0.00206 0.00000 0.00000 0.00001 0.00001 0.00206 D62 -3.13660 0.00000 -0.00001 0.00000 -0.00001 -3.13661 D63 -3.12985 0.00000 0.00004 0.00001 0.00005 -3.12980 D64 0.00986 0.00000 0.00004 0.00001 0.00005 0.00990 D65 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D66 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D67 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D68 -3.14137 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D69 3.13584 0.00000 0.00000 0.00000 0.00001 3.13585 D70 -0.00267 0.00000 0.00001 -0.00001 0.00000 -0.00266 D71 0.00144 0.00000 0.00001 -0.00001 0.00000 0.00144 D72 -3.13871 0.00000 0.00000 0.00000 0.00001 -3.13870 D73 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D74 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D75 0.00067 0.00000 -0.00001 0.00001 0.00001 0.00068 D76 -3.14048 0.00000 0.00000 0.00001 0.00001 -3.14047 D77 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D78 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D79 -0.00145 0.00000 0.00000 0.00000 -0.00001 -0.00146 D80 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D81 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13969 D82 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.442261D-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) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5195 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1061 -DE/DX = 0.0 ! ! R7 R(3,5) 1.551 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9238 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0944 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8968 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8982 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9038 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0965 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0968 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0933 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -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) 1.395 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0994 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0983 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.7245 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.1321 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.1277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 135.8685 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.8594 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.2313 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.5911 -DE/DX = 0.0 ! ! A8 A(2,3,5) 108.1902 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 125.2306 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.6133 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 100.5131 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 109.9132 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9005 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.9149 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9187 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6848 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1316 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0957 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.4894 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.2899 -DE/DX = 0.0 ! ! A21 A(3,9,18) 105.2272 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.9434 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.7334 -DE/DX = 0.0 ! ! A24 A(14,9,18) 105.4851 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.6461 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.7537 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.0771 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4984 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5225 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1047 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.7282 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.3651 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.0928 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.0442 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9073 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4289 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4525 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.443 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1012 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7066 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8552 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.438 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9678 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9577 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0743 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5501 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2028 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2471 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0536 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.073 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8734 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6206 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8034 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5759 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.97 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.0889 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.704 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3501 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7795 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6239 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.2358 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 178.3899 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 177.3329 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -0.0414 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 114.7496 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -127.7877 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -6.9467 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -66.7947 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 50.6681 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 171.5091 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -115.0001 -DE/DX = -0.0017 ! ! D12 D(1,2,3,5) 131.6392 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) -0.5023 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) 62.4407 -DE/DX = -0.0008 ! ! D15 D(34,2,3,5) -50.9199 -DE/DX = -0.0001 ! ! D16 D(34,2,3,9) 176.9385 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 49.8958 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 170.1695 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -69.0203 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -62.1139 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.1598 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 178.97 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -170.2093 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -49.9357 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 70.8745 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.7162 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -58.4912 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -172.7358 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -173.8777 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 57.9149 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -56.3297 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -61.76 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 170.0325 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 55.788 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 174.5217 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -65.0498 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 55.1789 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.0925 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.336 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.4353 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.4407 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.8692 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.902 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.2527 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.5255 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.537 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 55.7294 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 173.4566 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -65.4809 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.166 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.5612 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.6237 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.0627 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.6261 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.5556 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.7555 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.8394 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.4718 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4648 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.3672 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1178 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7142 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.3272 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.5647 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0057 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8976 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1638 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9871 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6705 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1528 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0824 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8348 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9056 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0117 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0384 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.936 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9556 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0188 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0832 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9763 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8913 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01234563 RMS(Int)= 0.00515302 Iteration 2 RMS(Cart)= 0.00010432 RMS(Int)= 0.00515285 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00515285 Iteration 1 RMS(Cart)= 0.00756146 RMS(Int)= 0.00316169 Iteration 2 RMS(Cart)= 0.00463506 RMS(Int)= 0.00351644 Iteration 3 RMS(Cart)= 0.00284223 RMS(Int)= 0.00402066 Iteration 4 RMS(Cart)= 0.00174323 RMS(Int)= 0.00440239 Iteration 5 RMS(Cart)= 0.00106931 RMS(Int)= 0.00465688 Iteration 6 RMS(Cart)= 0.00065597 RMS(Int)= 0.00481936 Iteration 7 RMS(Cart)= 0.00040243 RMS(Int)= 0.00492118 Iteration 8 RMS(Cart)= 0.00024689 RMS(Int)= 0.00498440 Iteration 9 RMS(Cart)= 0.00015147 RMS(Int)= 0.00502346 Iteration 10 RMS(Cart)= 0.00009293 RMS(Int)= 0.00504753 Iteration 11 RMS(Cart)= 0.00005702 RMS(Int)= 0.00506233 Iteration 12 RMS(Cart)= 0.00003498 RMS(Int)= 0.00507142 Iteration 13 RMS(Cart)= 0.00002146 RMS(Int)= 0.00507701 Iteration 14 RMS(Cart)= 0.00001317 RMS(Int)= 0.00508044 Iteration 15 RMS(Cart)= 0.00000808 RMS(Int)= 0.00508254 Iteration 16 RMS(Cart)= 0.00000496 RMS(Int)= 0.00508383 Iteration 17 RMS(Cart)= 0.00000304 RMS(Int)= 0.00508462 Iteration 18 RMS(Cart)= 0.00000187 RMS(Int)= 0.00508511 Iteration 19 RMS(Cart)= 0.00000114 RMS(Int)= 0.00508541 Iteration 20 RMS(Cart)= 0.00000070 RMS(Int)= 0.00508559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313204 0.285692 -0.201613 2 6 0 1.499473 0.046804 0.373559 3 6 0 2.130838 0.327459 1.726855 4 1 0 2.899008 1.096528 1.522026 5 6 0 2.844085 -0.958305 2.220649 6 1 0 3.504246 -1.363492 1.442430 7 1 0 3.454150 -0.771162 3.109819 8 1 0 2.115822 -1.740393 2.465745 9 14 0 1.233763 1.184315 3.197261 10 6 0 -0.112290 0.109452 3.991385 11 1 0 -0.525045 0.600928 4.880613 12 1 0 -0.945560 -0.095802 3.312188 13 1 0 0.292285 -0.859400 4.307521 14 6 0 0.586178 2.908904 2.739246 15 1 0 0.159007 3.391709 3.626655 16 1 0 1.408776 3.545525 2.391524 17 1 0 -0.178214 2.905543 1.957626 18 6 0 2.586039 1.479860 4.504289 19 6 0 3.653107 2.360733 4.240943 20 6 0 4.652053 2.605068 5.183863 21 6 0 4.607435 1.971456 6.427450 22 6 0 3.561079 1.095144 6.715962 23 6 0 2.566960 0.855095 5.764267 24 1 0 1.762324 0.167953 6.014639 25 1 0 3.517394 0.597976 7.682013 26 1 0 5.382293 2.161108 7.165950 27 1 0 5.462908 3.290901 4.950548 28 1 0 3.709499 2.872272 3.281385 29 6 0 -0.960349 0.869850 0.339104 30 1 0 -1.190102 1.829433 -0.145858 31 1 0 -1.804625 0.202440 0.119525 32 1 0 -0.943197 1.036741 1.414955 33 1 0 0.236786 -0.014121 -1.248319 34 1 0 2.235252 -0.399570 -0.302743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339822 0.000000 3 C 2.650382 1.519473 0.000000 4 H 3.211661 2.092748 1.106123 0.000000 5 C 3.717558 2.495990 1.551046 2.171043 0.000000 6 H 3.950371 2.674049 2.196921 2.534629 1.098004 7 H 4.684876 3.460773 2.206969 2.513471 1.094452 8 H 3.803847 2.819788 2.195950 3.090648 1.096404 9 Si 3.634184 3.055786 1.923809 2.363718 2.852671 10 C 4.218215 3.961108 3.194878 4.017458 3.607737 11 H 5.160529 4.971848 4.132153 4.821812 4.567019 12 H 3.751909 3.825450 3.486639 4.405341 4.036927 13 H 4.652308 4.213618 3.383600 4.287149 3.297955 14 C 3.950242 3.823898 3.174078 3.180490 4.508037 15 H 4.932216 4.854675 4.109378 4.147882 5.301804 16 H 4.307104 4.039982 3.364388 2.995731 4.730094 17 H 3.430368 3.673730 3.468644 3.596050 4.912514 18 C 5.360721 4.505242 3.041279 3.023042 3.350559 19 C 5.932710 4.994904 3.573814 3.091826 3.968894 20 C 7.294413 6.294640 4.847157 4.331040 4.974637 21 C 8.076305 7.072009 5.561642 5.267581 5.421262 22 C 7.684839 6.750949 5.246534 5.235964 4.993854 23 C 6.402762 5.554512 4.095034 4.262061 3.990295 24 H 6.384011 5.648500 4.306546 4.726296 4.102807 25 H 8.515628 7.601928 6.120428 6.210991 5.718554 26 H 9.137496 8.104514 6.596817 6.257309 6.374107 27 H 7.880069 6.868901 5.502443 4.810781 5.689141 28 H 5.509673 4.617677 3.374139 2.627833 4.067853 29 C 1.501850 2.594093 3.431542 4.042935 4.621264 30 H 2.155499 3.268237 4.097758 4.476585 5.444861 31 H 2.143656 3.317502 4.252882 4.989044 5.231879 32 H 2.180805 2.833923 3.170182 3.844162 4.355785 33 H 1.091476 2.056350 3.543411 3.999472 4.441084 34 H 2.043056 1.094534 2.158411 2.451257 2.655252 6 7 8 9 10 6 H 0.000000 7 H 1.770183 0.000000 8 H 1.765488 1.773517 0.000000 9 Si 3.837427 2.960010 3.141188 0.000000 10 C 4.663268 3.777848 3.273223 1.896792 0.000000 11 H 5.649357 4.566436 4.276395 2.503482 1.096650 12 H 4.990371 4.455840 3.576759 2.530090 1.094430 13 H 4.333537 3.382257 2.737440 2.509149 1.096493 14 C 5.333875 4.680328 4.902099 1.898249 3.145257 15 H 6.210748 5.334284 5.613850 2.492402 3.313584 16 H 5.421274 4.830454 5.333512 2.501030 4.084090 17 H 5.661325 5.295260 5.206295 2.548136 3.458127 18 C 4.278169 2.786622 3.840155 1.903765 3.069538 19 C 4.660868 3.335835 4.725866 2.885560 4.394173 20 C 5.573621 4.139512 5.718712 4.201171 5.508998 21 C 6.098305 4.456310 5.973363 4.736600 5.628257 22 C 5.818785 4.061872 5.309744 4.219669 4.678520 23 C 4.947617 3.236961 4.221414 2.911241 3.298102 24 H 5.126861 3.490299 4.044922 3.041379 2.758832 25 H 6.540636 4.773207 5.885731 5.066732 5.199423 26 H 6.979151 5.363594 6.927010 5.823652 6.669153 27 H 6.148709 4.891191 6.533846 5.039582 6.490334 28 H 4.622292 3.656399 4.947904 2.997590 4.768998 29 C 5.112509 5.464209 4.560570 3.616916 3.825777 30 H 5.895281 6.239520 5.522071 4.179443 4.608339 31 H 5.690898 6.127354 4.964801 4.434900 4.226576 32 H 5.053872 5.047548 4.263125 2.817365 2.861514 33 H 4.442660 5.469726 4.506113 4.710986 5.252773 34 H 2.363285 3.642714 3.078407 3.970101 4.920324 11 12 13 14 15 11 H 0.000000 12 H 1.766981 0.000000 13 H 1.768903 1.762393 0.000000 14 C 3.338716 3.420927 4.092185 0.000000 15 H 3.135092 3.671742 4.307351 1.096846 0.000000 16 H 4.313454 4.432807 4.931629 1.096751 1.763840 17 H 3.738368 3.381084 4.462978 1.093269 1.770800 18 C 3.254687 4.046727 3.282097 3.026051 3.211836 19 C 4.578542 5.295742 4.654977 3.458560 3.694454 20 C 5.559756 6.490850 5.637206 4.753925 4.819872 21 C 5.532938 6.694338 5.579279 5.536440 5.445189 22 C 4.506569 5.771813 4.506200 5.287157 5.137326 23 C 3.225824 4.388017 3.199336 4.158411 4.099029 24 H 2.589505 3.834767 2.476028 4.429936 4.320381 25 H 4.918248 6.284478 4.890038 6.193817 5.960675 26 H 6.523310 7.745117 6.572843 6.569447 6.428352 27 H 6.564787 7.431180 6.661367 5.368265 5.467561 28 H 5.064376 5.520868 5.162914 3.170235 3.604860 29 C 4.570243 3.126009 4.506411 3.508586 4.291937 30 H 5.216985 3.965401 5.409240 3.555876 4.300308 31 H 4.946118 3.319644 4.802484 4.461370 5.131008 32 H 3.517893 2.209559 3.672698 2.756398 3.413553 33 H 6.206648 4.711988 5.620048 4.956493 5.947360 34 H 5.957131 4.824683 5.024052 4.787394 5.841640 16 17 18 19 20 16 H 0.000000 17 H 1.765328 0.000000 18 C 3.180675 4.019846 0.000000 19 C 3.140239 4.493258 1.408518 0.000000 20 C 4.381833 5.816388 2.448740 1.395239 0.000000 21 C 5.384962 6.614702 2.833065 2.417249 1.396411 22 C 5.416414 6.316773 2.447490 2.781349 2.411933 23 C 4.467125 5.121605 1.406500 2.401495 2.783323 24 H 4.965879 5.264925 2.163507 3.395489 3.870433 25 H 6.412768 7.193817 3.426817 3.868682 3.399504 26 H 6.364008 7.655068 3.920150 3.403763 2.158477 27 H 4.800982 6.397526 3.428613 2.155025 1.087330 28 H 2.557039 4.107038 2.167134 1.088854 2.139913 29 C 4.121216 2.715768 5.504339 6.223428 7.614574 30 H 4.017144 2.570325 6.000442 6.556140 7.945962 31 H 5.163733 3.651108 6.335289 7.171551 8.550370 32 H 3.574837 2.090959 4.711246 5.555643 6.926120 33 H 5.224279 4.356001 6.390889 6.887900 8.229683 34 H 4.848289 4.675239 5.173283 5.502242 6.706088 21 22 23 24 25 21 C 0.000000 22 C 1.394999 0.000000 23 C 2.418597 1.397003 0.000000 24 H 3.393773 2.141742 1.087332 0.000000 25 H 2.156053 1.087355 2.155733 2.458726 0.000000 26 H 1.087086 2.157681 3.405361 4.289798 2.487479 27 H 2.157315 3.399262 3.870633 4.957763 4.300903 28 H 3.393447 3.869952 3.396925 4.309932 4.957303 29 C 8.323564 7.820383 6.471053 6.333822 8.604791 30 H 8.765842 8.378393 7.070674 7.030580 9.216972 31 H 9.166998 8.549893 7.169367 6.890332 9.255894 32 H 7.537129 6.956478 5.592023 5.406637 7.704895 33 H 9.053315 8.701216 7.440538 7.423676 9.533514 34 H 7.519608 7.297548 6.204259 6.360428 8.148332 26 27 28 29 30 26 H 0.000000 27 H 2.488159 0.000000 28 H 4.288804 2.456786 0.000000 29 C 9.407566 8.269531 5.871473 0.000000 30 H 9.837120 8.507161 6.069564 1.099443 0.000000 31 H 10.253793 9.257127 6.894268 1.098386 1.759310 32 H 8.622643 7.656359 5.338569 1.088854 1.767896 33 H 10.099890 8.755653 6.396031 2.175878 2.578783 34 H 8.499548 7.185708 5.071916 3.497894 4.089758 31 32 33 34 31 H 0.000000 32 H 1.765292 0.000000 33 H 2.466830 3.096724 0.000000 34 H 4.106255 3.887932 2.244226 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875749 0.3350922 0.3236446 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.2334165156 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000136 -0.012054 0.001214 Rot= 1.000000 0.000242 -0.000078 -0.000413 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) = -796.927411540 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 -0.001072333 -0.002469089 0.000996520 2 6 0.002940814 0.004713780 -0.002224290 3 6 -0.005690368 0.002186173 0.002398478 4 1 0.003852059 -0.004107027 -0.000910886 5 6 0.001012527 0.001757028 -0.001322045 6 1 0.000072109 -0.000119495 -0.000021052 7 1 0.000007945 -0.000040163 -0.000040237 8 1 -0.000207822 0.000355511 -0.000104327 9 14 -0.000706515 -0.000835729 0.000670063 10 6 -0.000061289 0.000214782 0.000110562 11 1 -0.000083740 -0.000058722 0.000030116 12 1 -0.000053494 0.000067059 -0.000292771 13 1 0.000002548 0.000029819 -0.000028309 14 6 0.000079609 0.000422755 -0.000012557 15 1 0.000103275 0.000024864 0.000065796 16 1 0.000060520 0.000103123 0.000052479 17 1 0.000567166 0.000543004 0.000623592 18 6 -0.000011781 0.000058183 -0.000080105 19 6 0.000028799 -0.000034493 0.000051384 20 6 0.000020308 0.000000400 -0.000015691 21 6 0.000012951 -0.000003220 -0.000010123 22 6 -0.000004234 -0.000002862 -0.000022125 23 6 -0.000002476 -0.000016976 0.000003427 24 1 0.000005726 0.000008044 0.000013074 25 1 0.000005320 -0.000001229 -0.000004352 26 1 0.000006727 -0.000007223 -0.000009942 27 1 0.000008649 -0.000012028 -0.000007103 28 1 0.000032666 0.000020200 0.000000172 29 6 -0.000460237 -0.001069322 0.000133401 30 1 0.000071061 -0.000016279 0.000022549 31 1 -0.000033153 0.000052776 -0.000099061 32 1 -0.000312756 -0.000623868 -0.000331843 33 1 0.000027815 0.000106827 -0.000013799 34 1 -0.000218398 -0.001246604 0.000379003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005690368 RMS 0.001139191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689945 RMS 0.000812910 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 --- 0.00031 0.00068 0.00162 0.00212 0.00286 Eigenvalues --- 0.00480 0.01272 0.01570 0.01997 0.02008 Eigenvalues --- 0.02074 0.02138 0.02163 0.02278 0.02316 Eigenvalues --- 0.02390 0.02408 0.02508 0.02817 0.02826 Eigenvalues --- 0.03268 0.03444 0.03827 0.04482 0.04735 Eigenvalues --- 0.04973 0.05145 0.05378 0.05425 0.05934 Eigenvalues --- 0.06769 0.06987 0.07855 0.09856 0.11324 Eigenvalues --- 0.12387 0.12791 0.13290 0.13346 0.13600 Eigenvalues --- 0.13923 0.14279 0.14569 0.14905 0.15028 Eigenvalues --- 0.15305 0.15647 0.15927 0.15966 0.16065 Eigenvalues --- 0.16256 0.16327 0.16496 0.16575 0.16875 Eigenvalues --- 0.17241 0.18644 0.19301 0.19768 0.20003 Eigenvalues --- 0.20296 0.21881 0.22002 0.23194 0.27561 Eigenvalues --- 0.30061 0.32482 0.33570 0.33767 0.33838 Eigenvalues --- 0.33884 0.33991 0.34038 0.34074 0.34162 Eigenvalues --- 0.34332 0.34398 0.34529 0.34582 0.34681 Eigenvalues --- 0.34817 0.34908 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35220 0.36044 0.41477 0.41634 Eigenvalues --- 0.45505 0.45738 0.46645 0.47868 0.61261 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.78337664D-04 EMin= 3.08879620D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05203753 RMS(Int)= 0.00068244 Iteration 2 RMS(Cart)= 0.00149845 RMS(Int)= 0.00005327 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00005326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005326 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 0.00053 0.00000 0.00008 0.00008 2.53198 R2 2.83809 -0.00016 0.00000 0.00005 0.00005 2.83814 R3 2.06259 -0.00001 0.00000 -0.00004 -0.00004 2.06255 R4 2.87139 0.00073 0.00000 0.00115 0.00115 2.87254 R5 2.06837 0.00013 0.00000 0.00018 0.00018 2.06855 R6 2.09027 -0.00001 0.00000 0.00036 0.00036 2.09063 R7 2.93105 -0.00169 0.00000 -0.00032 -0.00032 2.93073 R8 3.63547 0.00116 0.00000 0.00110 0.00110 3.63658 R9 2.07493 0.00011 0.00000 0.00008 0.00008 2.07500 R10 2.06821 -0.00003 0.00000 -0.00075 -0.00075 2.06746 R11 2.07190 -0.00015 0.00000 0.00032 0.00032 2.07222 R12 3.58442 -0.00007 0.00000 -0.00105 -0.00105 3.58337 R13 3.58717 0.00054 0.00000 0.00160 0.00160 3.58877 R14 3.59759 0.00000 0.00000 -0.00018 -0.00018 3.59742 R15 2.07237 0.00002 0.00000 -0.00004 -0.00004 2.07233 R16 2.06817 0.00021 0.00000 -0.00001 -0.00001 2.06816 R17 2.07207 -0.00003 0.00000 0.00010 0.00010 2.07217 R18 2.07274 0.00002 0.00000 0.00004 0.00004 2.07277 R19 2.07256 0.00008 0.00000 0.00002 0.00002 2.07258 R20 2.06598 -0.00084 0.00000 -0.00031 -0.00031 2.06567 R21 2.66171 0.00004 0.00000 -0.00003 -0.00003 2.66169 R22 2.65790 0.00001 0.00000 -0.00014 -0.00014 2.65776 R23 2.63662 0.00000 0.00000 -0.00008 -0.00008 2.63654 R24 2.05764 0.00001 0.00000 -0.00004 -0.00004 2.05759 R25 2.63884 -0.00002 0.00000 0.00009 0.00009 2.63893 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63617 -0.00001 0.00000 -0.00005 -0.00005 2.63611 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63995 -0.00002 0.00000 0.00006 0.00006 2.64001 R30 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R31 2.05476 0.00000 0.00000 0.00003 0.00003 2.05479 R32 2.07765 -0.00004 0.00000 0.00009 0.00009 2.07774 R33 2.07565 0.00001 0.00000 -0.00029 -0.00029 2.07536 R34 2.05764 -0.00043 0.00000 -0.00052 -0.00052 2.05712 A1 2.29909 0.00164 0.00000 0.00265 0.00265 2.30174 A2 2.00942 -0.00081 0.00000 -0.00174 -0.00174 2.00768 A3 1.97440 -0.00084 0.00000 -0.00089 -0.00089 1.97351 A4 2.37072 0.00305 0.00000 0.00591 0.00582 2.37654 A5 1.98520 -0.00121 0.00000 -0.00063 -0.00072 1.98448 A6 1.92444 -0.00170 0.00000 -0.00354 -0.00363 1.92081 A7 1.82561 0.00034 0.00000 0.00361 0.00304 1.82864 A8 1.89811 -0.00260 0.00000 -0.01393 -0.01397 1.88414 A9 2.17638 0.00270 0.00000 0.00771 0.00757 2.18395 A10 1.89227 -0.00184 0.00000 -0.02849 -0.02851 1.86377 A11 1.72712 0.00079 0.00000 0.03125 0.03116 1.75828 A12 1.91805 0.00034 0.00000 -0.00191 -0.00181 1.91624 A13 1.93558 0.00023 0.00000 -0.00057 -0.00057 1.93500 A14 1.95328 0.00013 0.00000 0.00142 0.00142 1.95471 A15 1.93590 -0.00062 0.00000 -0.00020 -0.00020 1.93570 A16 1.87945 -0.00009 0.00000 0.00051 0.00051 1.87997 A17 1.86980 0.00017 0.00000 -0.00053 -0.00053 1.86927 A18 1.88663 0.00020 0.00000 -0.00070 -0.00070 1.88592 A19 1.98069 -0.00041 0.00000 -0.00365 -0.00365 1.97704 A20 1.95985 0.00076 0.00000 -0.00031 -0.00030 1.95955 A21 1.83658 -0.00018 0.00000 0.00429 0.00429 1.84087 A22 1.95385 0.00014 0.00000 0.00274 0.00274 1.95659 A23 1.88033 0.00046 0.00000 0.00309 0.00310 1.88342 A24 1.84101 -0.00083 0.00000 -0.00609 -0.00609 1.83492 A25 1.93116 0.00023 0.00000 0.00196 0.00196 1.93312 A26 1.96791 -0.00036 0.00000 -0.00277 -0.00277 1.96514 A27 1.93861 0.00000 0.00000 -0.00032 -0.00033 1.93829 A28 1.87622 0.00006 0.00000 0.00083 0.00083 1.87705 A29 1.87662 -0.00005 0.00000 -0.00002 -0.00002 1.87660 A30 1.86935 0.00013 0.00000 0.00042 0.00042 1.86977 A31 1.91512 -0.00023 0.00000 -0.00069 -0.00070 1.91442 A32 1.92622 -0.00011 0.00000 -0.00284 -0.00284 1.92338 A33 1.99131 0.00083 0.00000 0.00483 0.00483 1.99614 A34 1.86827 -0.00003 0.00000 -0.00094 -0.00095 1.86733 A35 1.88334 -0.00023 0.00000 0.00004 0.00003 1.88337 A36 1.87499 -0.00029 0.00000 -0.00066 -0.00066 1.87433 A37 2.10232 0.00014 0.00000 0.00027 0.00027 2.10259 A38 2.13700 -0.00010 0.00000 -0.00047 -0.00047 2.13653 A39 2.04380 -0.00003 0.00000 0.00020 0.00020 2.04400 A40 2.12418 0.00001 0.00000 -0.00019 -0.00019 2.12399 A41 2.09186 0.00003 0.00000 -0.00003 -0.00003 2.09184 A42 2.06714 -0.00004 0.00000 0.00022 0.00022 2.06736 A43 2.09384 0.00000 0.00000 0.00007 0.00007 2.09391 A44 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09365 A45 2.09569 0.00000 0.00000 -0.00007 -0.00007 2.09562 A46 2.08654 0.00000 0.00000 0.00004 0.00004 2.08658 A47 2.09793 0.00000 0.00000 -0.00013 -0.00013 2.09780 A48 2.09871 0.00000 0.00000 0.00009 0.00009 2.09880 A49 2.09533 0.00001 0.00000 -0.00009 -0.00009 2.09524 A50 2.09567 0.00000 0.00000 0.00009 0.00009 2.09575 A51 2.09219 -0.00001 0.00000 0.00001 0.00001 2.09220 A52 2.12268 0.00001 0.00000 -0.00002 -0.00002 2.12266 A53 2.09096 0.00001 0.00000 -0.00011 -0.00011 2.09086 A54 2.06954 -0.00002 0.00000 0.00013 0.00013 2.06967 A55 1.93679 -0.00001 0.00000 -0.00002 -0.00002 1.93677 A56 1.92143 -0.00013 0.00000 0.00010 0.00010 1.92153 A57 1.98449 0.00015 0.00000 -0.00015 -0.00015 1.98434 A58 1.85618 0.00000 0.00000 0.00020 0.00020 1.85638 A59 1.88110 0.00018 0.00000 -0.00037 -0.00037 1.88073 A60 1.87839 -0.00021 0.00000 0.00026 0.00026 1.87865 D1 -0.09652 -0.00056 0.00000 0.00973 0.00974 -0.08678 D2 3.13618 -0.00260 0.00000 -0.01806 -0.01807 3.11811 D3 3.07243 0.00008 0.00000 0.00832 0.00832 3.08075 D4 0.02194 -0.00197 0.00000 -0.01948 -0.01948 0.00246 D5 2.00283 0.00020 0.00000 -0.01725 -0.01725 1.98558 D6 -2.23021 0.00012 0.00000 -0.01695 -0.01695 -2.24717 D7 -0.12115 -0.00014 0.00000 -0.01664 -0.01664 -0.13779 D8 -1.16569 -0.00042 0.00000 -0.01587 -0.01587 -1.18156 D9 0.88445 -0.00051 0.00000 -0.01557 -0.01557 0.86888 D10 2.99352 -0.00077 0.00000 -0.01526 -0.01526 2.97826 D11 -1.91987 -0.00469 0.00000 0.00000 0.00000 -1.91987 D12 2.34442 -0.00157 0.00000 0.03722 0.03723 2.38165 D13 0.03643 -0.00182 0.00000 0.04928 0.04932 0.08575 D14 1.13283 -0.00268 0.00000 0.02721 0.02719 1.16002 D15 -0.88606 0.00044 0.00000 0.06443 0.06442 -0.82164 D16 3.08913 0.00018 0.00000 0.07649 0.07651 -3.11755 D17 0.87905 -0.00125 0.00000 -0.00765 -0.00759 0.87146 D18 2.97822 -0.00112 0.00000 -0.00642 -0.00636 2.97185 D19 -1.19643 -0.00121 0.00000 -0.00648 -0.00642 -1.20285 D20 -1.09634 0.00061 0.00000 0.00978 0.00967 -1.08667 D21 1.00283 0.00074 0.00000 0.01101 0.01089 1.01372 D22 3.11137 0.00066 0.00000 0.01095 0.01083 3.12220 D23 -2.96664 0.00043 0.00000 -0.01183 -0.01177 -2.97841 D24 -0.86747 0.00056 0.00000 -0.01060 -0.01055 -0.87801 D25 1.24107 0.00047 0.00000 -0.01066 -0.01061 1.23047 D26 1.22793 -0.00177 0.00000 -0.07774 -0.07783 1.15010 D27 -1.00976 -0.00227 0.00000 -0.07813 -0.07822 -1.08798 D28 -3.00365 -0.00155 0.00000 -0.07323 -0.07332 -3.07698 D29 -3.05157 0.00067 0.00000 -0.04309 -0.04301 -3.09458 D30 0.99392 0.00017 0.00000 -0.04348 -0.04340 0.95052 D31 -0.99998 0.00089 0.00000 -0.03858 -0.03850 -1.03847 D32 -1.07230 -0.00090 0.00000 -0.06098 -0.06096 -1.13326 D33 2.97320 -0.00140 0.00000 -0.06137 -0.06136 2.91184 D34 0.97930 -0.00068 0.00000 -0.05646 -0.05645 0.92285 D35 3.04618 -0.00029 0.00000 0.00376 0.00375 3.04994 D36 -1.13509 -0.00030 0.00000 0.00431 0.00431 -1.13079 D37 0.96328 -0.00039 0.00000 0.00271 0.00271 0.96598 D38 -0.99623 0.00053 0.00000 0.00259 0.00259 -0.99364 D39 1.10568 0.00053 0.00000 0.00315 0.00314 1.10882 D40 -3.07913 0.00044 0.00000 0.00154 0.00154 -3.07759 D41 1.02019 -0.00013 0.00000 -0.00142 -0.00142 1.01878 D42 3.12210 -0.00013 0.00000 -0.00087 -0.00086 3.12124 D43 -1.06271 -0.00022 0.00000 -0.00247 -0.00246 -1.06518 D44 -3.05903 0.00029 0.00000 -0.02009 -0.02010 -3.07913 D45 -1.00432 0.00005 0.00000 -0.02337 -0.02337 -1.02769 D46 1.10862 0.00018 0.00000 -0.02296 -0.02297 1.08566 D47 0.97240 0.00009 0.00000 -0.01715 -0.01716 0.95524 D48 3.02711 -0.00015 0.00000 -0.02043 -0.02043 3.00668 D49 -1.14314 -0.00002 0.00000 -0.02002 -0.02002 -1.16316 D50 -1.06784 -0.00003 0.00000 -0.01865 -0.01865 -1.08649 D51 0.98687 -0.00027 0.00000 -0.02193 -0.02192 0.96495 D52 3.09981 -0.00014 0.00000 -0.02152 -0.02151 3.07830 D53 1.13549 0.00024 0.00000 -0.00481 -0.00481 1.13067 D54 -2.01818 0.00025 0.00000 -0.00591 -0.00592 -2.02410 D55 -3.02926 -0.00010 0.00000 -0.00517 -0.00516 -3.03441 D56 0.10026 -0.00010 0.00000 -0.00627 -0.00627 0.09400 D57 -0.93975 -0.00015 0.00000 -0.00364 -0.00363 -0.94339 D58 2.18977 -0.00015 0.00000 -0.00474 -0.00474 2.18503 D59 3.13221 0.00000 0.00000 -0.00117 -0.00117 3.13104 D60 -0.00646 0.00001 0.00000 -0.00164 -0.00164 -0.00810 D61 0.00206 0.00000 0.00000 -0.00012 -0.00012 0.00194 D62 -3.13661 0.00000 0.00000 -0.00058 -0.00058 -3.13719 D63 -3.12980 0.00000 0.00000 0.00166 0.00166 -3.12814 D64 0.00990 -0.00001 0.00000 0.00169 0.00169 0.01160 D65 0.00010 0.00000 0.00000 0.00059 0.00059 0.00069 D66 3.13981 0.00000 0.00000 0.00062 0.00062 3.14043 D67 -0.00286 0.00000 0.00000 -0.00034 -0.00034 -0.00321 D68 -3.14138 0.00000 0.00000 -0.00030 -0.00030 3.14151 D69 3.13585 0.00000 0.00000 0.00011 0.00011 3.13596 D70 -0.00266 0.00000 0.00000 0.00016 0.00016 -0.00250 D71 0.00144 0.00000 0.00000 0.00035 0.00035 0.00178 D72 -3.13870 0.00000 0.00000 0.00030 0.00030 -3.13840 D73 3.13995 0.00000 0.00000 0.00030 0.00030 3.14025 D74 -0.00019 0.00000 0.00000 0.00026 0.00026 0.00006 D75 0.00068 0.00000 0.00000 0.00011 0.00011 0.00079 D76 -3.14047 0.00000 0.00000 -0.00004 -0.00004 -3.14051 D77 3.14082 0.00000 0.00000 0.00016 0.00016 3.14097 D78 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D79 -0.00146 0.00000 0.00000 -0.00060 -0.00060 -0.00205 D80 -3.14118 0.00000 0.00000 -0.00063 -0.00063 3.14137 D81 3.13969 0.00000 0.00000 -0.00044 -0.00044 3.13925 D82 -0.00004 0.00000 0.00000 -0.00047 -0.00047 -0.00051 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.231968 0.001800 NO RMS Displacement 0.052256 0.001200 NO Predicted change in Energy=-3.586929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278065 0.220090 -0.189628 2 6 0 1.472767 0.017937 0.382260 3 6 0 2.124559 0.362777 1.711508 4 1 0 2.885208 1.126693 1.462954 5 6 0 2.893092 -0.890094 2.206366 6 1 0 3.538085 -1.291714 1.413657 7 1 0 3.526564 -0.667573 3.070165 8 1 0 2.197594 -1.688458 2.491612 9 14 0 1.236356 1.209964 3.193620 10 6 0 -0.122252 0.136140 3.966153 11 1 0 -0.536200 0.616966 4.860608 12 1 0 -0.952442 -0.051059 3.278039 13 1 0 0.272537 -0.840913 4.269340 14 6 0 0.611520 2.949917 2.759217 15 1 0 0.170924 3.417042 3.648476 16 1 0 1.448358 3.585304 2.444780 17 1 0 -0.135360 2.974838 1.961456 18 6 0 2.586858 1.480593 4.507723 19 6 0 3.664368 2.351958 4.255569 20 6 0 4.661359 2.578729 5.204862 21 6 0 4.603984 1.936932 6.443775 22 6 0 3.547089 1.069752 6.721117 23 6 0 2.555244 0.846825 5.762862 24 1 0 1.742416 0.166069 6.004116 25 1 0 3.493421 0.566287 7.683391 26 1 0 5.377261 2.113269 7.187205 27 1 0 5.480710 3.257332 4.980245 28 1 0 3.730771 2.869390 3.299845 29 6 0 -0.992812 0.827814 0.331119 30 1 0 -1.223355 1.766734 -0.192486 31 1 0 -1.838542 0.152937 0.142985 32 1 0 -0.971028 1.039700 1.398655 33 1 0 0.191732 -0.136874 -1.217442 34 1 0 2.195735 -0.478660 -0.272664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339864 0.000000 3 C 2.654094 1.520081 0.000000 4 H 3.217165 2.095765 1.106315 0.000000 5 C 3.716404 2.483788 1.550874 2.149454 0.000000 6 H 3.934946 2.654148 2.196386 2.505469 1.098045 7 H 4.686891 3.451498 2.207530 2.492761 1.094053 8 H 3.810012 2.808295 2.195783 3.075065 1.096571 9 Si 3.653018 3.062771 1.924393 2.391830 2.851260 10 C 4.175861 3.924582 3.191074 4.036337 3.638998 11 H 5.130830 4.944733 4.130506 4.848701 4.590890 12 H 3.689496 3.777821 3.477530 4.405586 4.079288 13 H 4.583465 4.157832 3.379551 4.309678 3.335505 14 C 4.032224 3.871457 3.174945 3.189686 4.500766 15 H 4.996300 4.890488 4.110605 4.170077 5.295403 16 H 4.431067 4.120763 3.373369 3.012189 4.708851 17 H 3.519476 3.717956 3.463029 3.576027 4.916217 18 C 5.383726 4.516637 3.046646 3.079752 3.318159 19 C 5.980943 5.025265 3.577723 3.147548 3.912160 20 C 7.340092 6.323152 4.852764 4.389190 4.914313 21 C 8.103280 7.087243 5.569547 5.330971 5.373533 22 C 7.691998 6.752054 5.255434 5.299963 4.965047 23 C 6.403942 5.550648 4.102836 4.321621 3.972366 24 H 6.364723 5.630267 4.314071 4.780263 4.106390 25 H 8.511333 7.595409 6.130137 6.275174 5.699056 26 H 9.165347 8.120515 6.605116 6.320657 6.324559 27 H 7.938510 6.906428 5.506981 4.862879 5.620615 28 H 5.578207 4.662796 3.374291 2.669483 4.003889 29 C 1.501877 2.595689 3.440892 4.050854 4.644137 30 H 2.155546 3.264614 4.099369 4.475537 5.455123 31 H 2.143634 3.322687 4.267373 5.000433 5.266290 32 H 2.180513 2.837111 3.184143 3.857753 4.394079 33 H 1.091457 2.055253 3.544604 4.004490 4.425737 34 H 2.042696 1.094631 2.156391 2.462703 2.607906 6 7 8 9 10 6 H 0.000000 7 H 1.770227 0.000000 8 H 1.765307 1.772877 0.000000 9 Si 3.837267 2.964024 3.133312 0.000000 10 C 4.685304 3.842214 3.299259 1.896239 0.000000 11 H 5.667833 4.621880 4.289609 2.504485 1.096629 12 H 5.017965 4.526014 3.636243 2.527477 1.094422 13 H 4.361416 3.472285 2.753996 2.508429 1.096546 14 C 5.326044 4.656222 4.909354 1.899095 3.148406 15 H 6.205205 5.317786 5.613542 2.492636 3.309258 16 H 5.405134 4.774622 5.326923 2.499590 4.083886 17 H 5.656655 5.282621 5.241189 2.552374 3.475225 18 C 4.261897 2.750316 3.776125 1.903671 3.072480 19 C 4.622635 3.246805 4.646281 2.885676 4.396829 20 C 5.533110 4.047612 5.625011 4.201101 5.512130 21 C 6.071439 4.396080 5.878244 4.736338 5.631941 22 C 5.809108 4.043287 5.226622 4.219286 4.682470 23 C 4.945191 3.238438 4.154113 2.910728 3.301851 24 H 5.140221 3.533583 3.998017 3.040509 2.762458 25 H 6.539398 4.775496 5.806686 5.066231 5.203458 26 H 6.950564 5.301715 6.827299 5.823382 6.672995 27 H 6.098210 4.782465 6.436846 5.039671 6.493336 28 H 4.572704 3.550291 4.876254 2.997846 4.770787 29 C 5.117941 5.492115 4.601961 3.648171 3.801285 30 H 5.882611 6.255596 5.553884 4.222072 4.600603 31 H 5.710494 6.166522 5.019679 4.458552 4.190769 32 H 5.076201 5.092845 4.321755 2.850165 2.851121 33 H 4.410716 5.457685 4.493103 4.728920 5.200267 34 H 2.303614 3.602958 3.017422 3.973284 4.870176 11 12 13 14 15 11 H 0.000000 12 H 1.767495 0.000000 13 H 1.768916 1.762702 0.000000 14 C 3.343017 3.423596 4.094603 0.000000 15 H 3.132045 3.664273 4.304181 1.096865 0.000000 16 H 4.311116 4.436361 4.929805 1.096761 1.763246 17 H 3.758366 3.399569 4.478020 1.093103 1.770704 18 C 3.259428 4.047805 3.286686 3.019627 3.213235 19 C 4.584870 5.295752 4.658233 3.452029 3.702313 20 C 5.566115 6.491778 5.641889 4.745540 4.825879 21 C 5.538069 6.696854 5.586235 5.526470 5.445773 22 C 4.509962 5.775533 4.514925 5.277237 5.133165 23 C 3.228610 4.391401 3.207776 4.150053 4.094096 24 H 2.589017 3.839387 2.486766 4.422454 4.311316 25 H 4.920215 6.289192 4.900005 6.183408 5.953682 26 H 6.528476 7.747970 6.580224 6.558913 6.428715 27 H 6.571837 7.431581 6.665289 5.360642 5.476582 28 H 5.071137 5.519237 5.163880 3.166779 3.618560 29 C 4.557327 3.075449 4.460420 3.601787 4.366147 30 H 5.227610 3.927125 5.380094 3.671409 4.406872 31 H 4.916033 3.264253 4.740379 4.546490 5.194304 32 H 3.514669 2.173059 3.650205 2.829225 3.466627 33 H 6.167726 4.639595 5.532357 5.051565 6.025604 34 H 5.917292 4.764594 4.945677 4.843262 5.886569 16 17 18 19 20 16 H 0.000000 17 H 1.764775 0.000000 18 C 3.159387 4.015808 0.000000 19 C 3.116216 4.482061 1.408504 0.000000 20 C 4.353691 5.803886 2.448562 1.395196 0.000000 21 C 5.354164 6.605286 2.832902 2.417306 1.396460 22 C 5.386997 6.312223 2.447437 2.781498 2.411978 23 C 4.442312 5.120398 1.406427 2.401565 2.783267 24 H 4.944341 5.268617 2.163388 3.395500 3.870395 25 H 6.382773 7.190946 3.426759 3.868825 3.399575 26 H 6.331964 7.644590 3.919981 3.403743 2.158438 27 H 4.774518 6.382252 3.428477 2.154984 1.087332 28 H 2.540291 4.092599 2.167086 1.088831 2.139992 29 C 4.246248 2.828946 5.539331 6.278030 7.667381 30 H 4.171381 2.698651 6.057357 6.634570 8.026242 31 H 5.280446 3.764411 6.355925 7.213256 8.588118 32 H 3.664410 2.181707 4.745445 5.600971 6.969907 33 H 5.370808 4.460395 6.413294 6.943150 8.282394 34 H 4.945592 4.727784 5.181096 5.538427 6.740194 21 22 23 24 25 21 C 0.000000 22 C 1.394971 0.000000 23 C 2.418534 1.397035 0.000000 24 H 3.393792 2.141864 1.087346 0.000000 25 H 2.156076 1.087349 2.155762 2.458894 0.000000 26 H 1.087080 2.157706 3.405351 4.289917 2.487611 27 H 2.157319 3.399269 3.870579 4.957727 4.300935 28 H 3.393563 3.870082 3.396923 4.309823 4.957428 29 C 8.361748 7.842278 6.487904 6.332636 8.616878 30 H 8.833278 8.428573 7.112680 7.053779 9.258428 31 H 9.186333 8.550871 7.167277 6.868499 9.244372 32 H 7.572253 6.981611 5.614099 5.416298 7.723557 33 H 9.080907 8.702591 7.434951 7.392380 9.519475 34 H 7.532947 7.289494 6.189809 6.326068 8.128635 26 27 28 29 30 26 H 0.000000 27 H 2.488022 0.000000 28 H 4.288848 2.456935 0.000000 29 C 9.446489 8.332072 5.940842 0.000000 30 H 9.906971 8.597879 6.160811 1.099492 0.000000 31 H 10.272865 9.306332 6.954289 1.098231 1.759357 32 H 8.657982 7.705233 5.391586 1.088579 1.767478 33 H 10.128719 8.826395 6.478295 2.175271 2.583936 34 H 8.514097 7.234760 5.131140 3.498323 4.091260 31 32 33 34 31 H 0.000000 32 H 1.765116 0.000000 33 H 2.461049 3.095206 0.000000 34 H 4.104519 3.889360 2.241752 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1946590 0.3342100 0.3216407 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5487151711 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.005355 0.006795 0.001391 Rot= 1.000000 -0.000276 -0.000025 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) = -796.927737563 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 -0.000999240 -0.002263335 0.001077204 2 6 0.001980755 0.003468285 -0.001975661 3 6 -0.002417902 0.000576222 0.000950736 4 1 0.001503699 -0.001799563 -0.000386121 5 6 0.000138008 -0.000024286 0.000116013 6 1 -0.000028470 0.000022944 0.000011874 7 1 -0.000000047 -0.000046163 0.000004646 8 1 0.000013715 -0.000016427 0.000018876 9 14 -0.000064179 0.000161794 -0.000063525 10 6 0.000000915 0.000045436 0.000025433 11 1 -0.000013580 0.000015910 -0.000017675 12 1 -0.000019974 0.000003248 -0.000013420 13 1 -0.000011055 0.000016936 -0.000020235 14 6 0.000027238 -0.000132965 0.000005859 15 1 -0.000018194 -0.000005585 -0.000003840 16 1 -0.000007924 -0.000004696 -0.000006169 17 1 -0.000102899 -0.000094401 -0.000070980 18 6 -0.000060561 -0.000038566 0.000057037 19 6 -0.000031701 0.000001362 0.000020371 20 6 0.000039411 -0.000011803 0.000010645 21 6 0.000020248 0.000012653 -0.000017241 22 6 -0.000012151 -0.000009435 -0.000027945 23 6 0.000009763 0.000006707 0.000012236 24 1 -0.000010392 0.000003199 -0.000000366 25 1 0.000011212 -0.000001381 -0.000002465 26 1 0.000005986 -0.000012909 -0.000001707 27 1 0.000007798 -0.000009490 -0.000006156 28 1 0.000030365 0.000001732 0.000001359 29 6 0.000151164 0.000059635 -0.000029999 30 1 -0.000017144 -0.000000287 0.000015741 31 1 -0.000013690 0.000020389 0.000014822 32 1 0.000045598 0.000135511 0.000306600 33 1 -0.000022537 -0.000033294 0.000010008 34 1 -0.000134233 -0.000047377 -0.000015954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468285 RMS 0.000627545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663782 RMS 0.000279062 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= -3.26D-04 DEPred=-3.59D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.2561D+00 7.2037D-01 Trust test= 9.09D-01 RLast= 2.40D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00068 0.00161 0.00212 0.00286 Eigenvalues --- 0.00477 0.01272 0.01558 0.01984 0.02006 Eigenvalues --- 0.02074 0.02138 0.02163 0.02278 0.02321 Eigenvalues --- 0.02390 0.02408 0.02508 0.02805 0.02823 Eigenvalues --- 0.03266 0.03448 0.03833 0.04475 0.04735 Eigenvalues --- 0.05007 0.05145 0.05369 0.05431 0.05952 Eigenvalues --- 0.06772 0.06990 0.07855 0.09875 0.11328 Eigenvalues --- 0.12383 0.12780 0.13279 0.13353 0.13596 Eigenvalues --- 0.13930 0.14303 0.14569 0.14917 0.15027 Eigenvalues --- 0.15313 0.15649 0.15927 0.15967 0.16066 Eigenvalues --- 0.16247 0.16334 0.16500 0.16586 0.16860 Eigenvalues --- 0.17253 0.18652 0.19263 0.19770 0.20004 Eigenvalues --- 0.20280 0.21881 0.22003 0.23197 0.27522 Eigenvalues --- 0.30412 0.32482 0.33570 0.33781 0.33835 Eigenvalues --- 0.33884 0.33994 0.34040 0.34077 0.34175 Eigenvalues --- 0.34329 0.34399 0.34528 0.34591 0.34690 Eigenvalues --- 0.34829 0.34933 0.35092 0.35128 0.35134 Eigenvalues --- 0.35160 0.35220 0.36045 0.41477 0.41635 Eigenvalues --- 0.45508 0.45738 0.46652 0.51133 0.62288 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.84324607D-05 EMin= 3.12332478D-04 Quartic linear search produced a step of -0.03422. Iteration 1 RMS(Cart)= 0.01173287 RMS(Int)= 0.00005847 Iteration 2 RMS(Cart)= 0.00007497 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53198 -0.00017 0.00000 0.00009 0.00009 2.53207 R2 2.83814 0.00002 0.00000 -0.00009 -0.00009 2.83804 R3 2.06255 0.00001 0.00000 0.00009 0.00009 2.06264 R4 2.87254 -0.00020 -0.00004 0.00042 0.00038 2.87291 R5 2.06855 -0.00005 -0.00001 -0.00025 -0.00026 2.06830 R6 2.09063 -0.00012 -0.00001 -0.00030 -0.00031 2.09032 R7 2.93073 0.00016 0.00001 0.00062 0.00063 2.93136 R8 3.63658 0.00004 -0.00004 0.00086 0.00082 3.63740 R9 2.07500 -0.00003 0.00000 -0.00011 -0.00011 2.07489 R10 2.06746 0.00000 0.00003 -0.00007 -0.00005 2.06742 R11 2.07222 0.00000 -0.00001 0.00000 -0.00001 2.07221 R12 3.58337 -0.00002 0.00004 0.00027 0.00030 3.58368 R13 3.58877 -0.00017 -0.00005 -0.00028 -0.00034 3.58843 R14 3.59742 0.00002 0.00001 -0.00013 -0.00012 3.59729 R15 2.07233 -0.00001 0.00000 0.00000 0.00000 2.07233 R16 2.06816 0.00003 0.00000 -0.00010 -0.00010 2.06805 R17 2.07217 -0.00002 0.00000 -0.00004 -0.00005 2.07213 R18 2.07277 0.00000 0.00000 0.00002 0.00002 2.07279 R19 2.07258 -0.00001 0.00000 -0.00007 -0.00007 2.07251 R20 2.06567 0.00012 0.00001 0.00008 0.00009 2.06576 R21 2.66169 0.00002 0.00000 -0.00003 -0.00003 2.66166 R22 2.65776 0.00000 0.00000 0.00009 0.00010 2.65786 R23 2.63654 0.00003 0.00000 0.00006 0.00007 2.63660 R24 2.05759 0.00000 0.00000 -0.00001 -0.00001 2.05758 R25 2.63893 -0.00002 0.00000 -0.00005 -0.00005 2.63888 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63611 0.00000 0.00000 0.00004 0.00004 2.63615 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.64001 -0.00002 0.00000 -0.00008 -0.00008 2.63993 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05479 0.00001 0.00000 0.00000 0.00000 2.05478 R32 2.07774 -0.00001 0.00000 -0.00001 -0.00002 2.07772 R33 2.07536 0.00000 0.00001 0.00007 0.00008 2.07544 R34 2.05712 0.00032 0.00002 0.00017 0.00019 2.05731 A1 2.30174 -0.00074 -0.00009 0.00026 0.00017 2.30191 A2 2.00768 0.00037 0.00006 0.00013 0.00018 2.00787 A3 1.97351 0.00037 0.00003 -0.00034 -0.00031 1.97321 A4 2.37654 -0.00141 -0.00020 -0.00203 -0.00223 2.37431 A5 1.98448 0.00063 0.00002 0.00049 0.00051 1.98500 A6 1.92081 0.00081 0.00012 0.00186 0.00198 1.92279 A7 1.82864 0.00007 -0.00010 0.00092 0.00084 1.82948 A8 1.88414 0.00037 0.00048 -0.00023 0.00024 1.88438 A9 2.18395 -0.00076 -0.00026 -0.00276 -0.00301 2.18094 A10 1.86377 -0.00088 0.00098 -0.00292 -0.00194 1.86182 A11 1.75828 0.00085 -0.00107 0.00538 0.00432 1.76260 A12 1.91624 0.00024 0.00006 -0.00020 -0.00014 1.91610 A13 1.93500 -0.00005 0.00002 -0.00059 -0.00057 1.93443 A14 1.95471 0.00006 -0.00005 0.00012 0.00007 1.95478 A15 1.93570 0.00004 0.00001 0.00051 0.00052 1.93622 A16 1.87997 -0.00001 -0.00002 0.00011 0.00010 1.88006 A17 1.86927 0.00000 0.00002 -0.00002 -0.00001 1.86926 A18 1.88592 -0.00004 0.00002 -0.00014 -0.00011 1.88581 A19 1.97704 0.00001 0.00013 -0.00194 -0.00181 1.97522 A20 1.95955 -0.00008 0.00001 0.00019 0.00020 1.95975 A21 1.84087 0.00012 -0.00015 0.00294 0.00280 1.84367 A22 1.95659 -0.00008 -0.00009 -0.00003 -0.00012 1.95646 A23 1.88342 -0.00009 -0.00011 -0.00120 -0.00131 1.88211 A24 1.83492 0.00014 0.00021 0.00035 0.00056 1.83548 A25 1.93312 0.00001 -0.00007 0.00003 -0.00004 1.93308 A26 1.96514 -0.00001 0.00009 0.00041 0.00050 1.96564 A27 1.93829 0.00000 0.00001 -0.00057 -0.00056 1.93772 A28 1.87705 -0.00001 -0.00003 0.00031 0.00028 1.87733 A29 1.87660 0.00001 0.00000 0.00000 0.00000 1.87660 A30 1.86977 0.00000 -0.00001 -0.00016 -0.00018 1.86959 A31 1.91442 0.00002 0.00002 0.00000 0.00002 1.91444 A32 1.92338 0.00005 0.00010 0.00047 0.00057 1.92395 A33 1.99614 -0.00015 -0.00017 -0.00045 -0.00062 1.99552 A34 1.86733 0.00000 0.00003 0.00022 0.00025 1.86757 A35 1.88337 0.00004 0.00000 -0.00017 -0.00017 1.88320 A36 1.87433 0.00006 0.00002 -0.00003 -0.00001 1.87432 A37 2.10259 0.00011 -0.00001 0.00095 0.00095 2.10353 A38 2.13653 -0.00009 0.00002 -0.00095 -0.00093 2.13560 A39 2.04400 -0.00002 -0.00001 0.00000 -0.00001 2.04399 A40 2.12399 0.00000 0.00001 -0.00001 0.00000 2.12399 A41 2.09184 0.00002 0.00000 0.00005 0.00005 2.09189 A42 2.06736 -0.00003 -0.00001 -0.00004 -0.00005 2.06731 A43 2.09391 0.00000 0.00000 0.00000 0.00000 2.09390 A44 2.09365 0.00000 0.00000 0.00003 0.00003 2.09369 A45 2.09562 0.00000 0.00000 -0.00003 -0.00003 2.09559 A46 2.08658 -0.00001 0.00000 0.00001 0.00001 2.08659 A47 2.09780 0.00001 0.00000 0.00004 0.00004 2.09784 A48 2.09880 -0.00001 0.00000 -0.00004 -0.00005 2.09876 A49 2.09524 0.00001 0.00000 0.00001 0.00001 2.09525 A50 2.09575 -0.00001 0.00000 -0.00006 -0.00006 2.09569 A51 2.09220 0.00000 0.00000 0.00005 0.00005 2.09224 A52 2.12266 0.00001 0.00000 0.00000 0.00000 2.12265 A53 2.09086 -0.00001 0.00000 -0.00005 -0.00005 2.09081 A54 2.06967 0.00000 0.00000 0.00006 0.00005 2.06972 A55 1.93677 0.00001 0.00000 -0.00079 -0.00079 1.93598 A56 1.92153 0.00004 0.00000 0.00016 0.00016 1.92168 A57 1.98434 -0.00003 0.00001 0.00102 0.00103 1.98537 A58 1.85638 -0.00002 -0.00001 -0.00023 -0.00024 1.85614 A59 1.88073 -0.00003 0.00001 -0.00041 -0.00039 1.88034 A60 1.87865 0.00002 -0.00001 0.00019 0.00018 1.87883 D1 -0.08678 0.00062 -0.00033 0.00804 0.00771 -0.07908 D2 3.11811 -0.00034 0.00062 0.00044 0.00106 3.11917 D3 3.08075 0.00058 -0.00028 0.00550 0.00521 3.08596 D4 0.00246 -0.00038 0.00067 -0.00211 -0.00144 0.00102 D5 1.98558 -0.00001 0.00059 0.00536 0.00595 1.99153 D6 -2.24717 0.00000 0.00058 0.00469 0.00527 -2.24190 D7 -0.13779 0.00003 0.00057 0.00575 0.00632 -0.13147 D8 -1.18156 0.00003 0.00054 0.00787 0.00841 -1.17315 D9 0.86888 0.00004 0.00053 0.00720 0.00773 0.87661 D10 2.97826 0.00007 0.00052 0.00826 0.00878 2.98704 D11 -1.91987 -0.00166 0.00000 0.00000 0.00000 -1.91986 D12 2.38165 -0.00086 -0.00127 0.00298 0.00171 2.38336 D13 0.08575 -0.00091 -0.00169 0.00650 0.00481 0.09056 D14 1.16002 -0.00073 -0.00093 0.00738 0.00645 1.16648 D15 -0.82164 0.00007 -0.00220 0.01036 0.00816 -0.81348 D16 -3.11755 0.00003 -0.00262 0.01388 0.01126 -3.10628 D17 0.87146 0.00011 0.00026 0.00122 0.00148 0.87294 D18 2.97185 0.00011 0.00022 0.00104 0.00125 2.97311 D19 -1.20285 0.00012 0.00022 0.00130 0.00152 -1.20134 D20 -1.08667 0.00028 -0.00033 0.00165 0.00132 -1.08535 D21 1.01372 0.00027 -0.00037 0.00146 0.00110 1.01482 D22 3.12220 0.00028 -0.00037 0.00173 0.00136 3.12356 D23 -2.97841 -0.00039 0.00040 -0.00305 -0.00265 -2.98106 D24 -0.87801 -0.00039 0.00036 -0.00324 -0.00288 -0.88089 D25 1.23047 -0.00038 0.00036 -0.00297 -0.00261 1.22785 D26 1.15010 -0.00012 0.00266 -0.01229 -0.00962 1.14048 D27 -1.08798 0.00005 0.00268 -0.01074 -0.00806 -1.09604 D28 -3.07698 -0.00015 0.00251 -0.01294 -0.01042 -3.08740 D29 -3.09458 0.00029 0.00147 -0.00785 -0.00638 -3.10097 D30 0.95052 0.00046 0.00149 -0.00631 -0.00483 0.94569 D31 -1.03847 0.00026 0.00132 -0.00850 -0.00719 -1.04566 D32 -1.13326 -0.00021 0.00209 -0.00868 -0.00659 -1.13985 D33 2.91184 -0.00004 0.00210 -0.00713 -0.00503 2.90681 D34 0.92285 -0.00023 0.00193 -0.00932 -0.00739 0.91545 D35 3.04994 0.00010 -0.00013 0.00352 0.00339 3.05333 D36 -1.13079 0.00009 -0.00015 0.00421 0.00407 -1.12672 D37 0.96598 0.00008 -0.00009 0.00388 0.00378 0.96977 D38 -0.99364 -0.00007 -0.00009 0.00209 0.00201 -0.99163 D39 1.10882 -0.00008 -0.00011 0.00279 0.00268 1.11150 D40 -3.07759 -0.00009 -0.00005 0.00245 0.00240 -3.07519 D41 1.01878 0.00001 0.00005 0.00178 0.00183 1.02060 D42 3.12124 0.00000 0.00003 0.00247 0.00250 3.12374 D43 -1.06518 -0.00001 0.00008 0.00214 0.00222 -1.06296 D44 -3.07913 -0.00013 0.00069 -0.00771 -0.00702 -3.08615 D45 -1.02769 -0.00008 0.00080 -0.00717 -0.00637 -1.03406 D46 1.08566 -0.00008 0.00079 -0.00717 -0.00638 1.07927 D47 0.95524 -0.00001 0.00059 -0.00518 -0.00459 0.95065 D48 3.00668 0.00004 0.00070 -0.00463 -0.00393 3.00275 D49 -1.16316 0.00004 0.00069 -0.00464 -0.00395 -1.16711 D50 -1.08649 0.00005 0.00064 -0.00393 -0.00330 -1.08979 D51 0.96495 0.00010 0.00075 -0.00339 -0.00264 0.96231 D52 3.07830 0.00010 0.00074 -0.00339 -0.00266 3.07564 D53 1.13067 0.00000 0.00016 0.00752 0.00769 1.13836 D54 -2.02410 0.00000 0.00020 0.00785 0.00805 -2.01605 D55 -3.03441 0.00003 0.00018 0.00623 0.00641 -3.02801 D56 0.09400 0.00004 0.00021 0.00655 0.00677 0.10077 D57 -0.94339 -0.00002 0.00012 0.00578 0.00591 -0.93748 D58 2.18503 -0.00002 0.00016 0.00611 0.00627 2.19129 D59 3.13104 0.00001 0.00004 0.00063 0.00067 3.13170 D60 -0.00810 0.00000 0.00006 0.00024 0.00030 -0.00780 D61 0.00194 0.00001 0.00000 0.00033 0.00033 0.00227 D62 -3.13719 0.00000 0.00002 -0.00006 -0.00004 -3.13723 D63 -3.12814 -0.00001 -0.00006 -0.00060 -0.00066 -3.12880 D64 0.01160 -0.00001 -0.00006 -0.00064 -0.00070 0.01090 D65 0.00069 -0.00001 -0.00002 -0.00028 -0.00030 0.00039 D66 3.14043 0.00000 -0.00002 -0.00032 -0.00034 3.14008 D67 -0.00321 0.00000 0.00001 -0.00019 -0.00018 -0.00339 D68 3.14151 0.00000 0.00001 -0.00015 -0.00014 3.14137 D69 3.13596 0.00000 0.00000 0.00019 0.00018 3.13615 D70 -0.00250 0.00000 -0.00001 0.00023 0.00023 -0.00228 D71 0.00178 0.00000 -0.00001 0.00000 -0.00002 0.00177 D72 -3.13840 0.00000 -0.00001 0.00005 0.00004 -3.13836 D73 3.14025 0.00000 -0.00001 -0.00005 -0.00006 3.14019 D74 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 D75 0.00079 0.00000 0.00000 0.00005 0.00004 0.00084 D76 -3.14051 0.00000 0.00000 0.00014 0.00014 -3.14037 D77 3.14097 0.00000 -0.00001 -0.00001 -0.00001 3.14096 D78 -0.00033 0.00000 0.00000 0.00009 0.00009 -0.00024 D79 -0.00205 0.00000 0.00002 0.00010 0.00012 -0.00193 D80 3.14137 0.00000 0.00002 0.00014 0.00016 3.14153 D81 3.13925 0.00001 0.00002 0.00001 0.00002 3.13927 D82 -0.00051 0.00000 0.00002 0.00005 0.00006 -0.00045 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.059758 0.001800 NO RMS Displacement 0.011723 0.001200 NO Predicted change in Energy=-9.659772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269434 0.210647 -0.181676 2 6 0 1.468263 0.010410 0.382307 3 6 0 2.127591 0.363321 1.705936 4 1 0 2.887003 1.125593 1.449422 5 6 0 2.901160 -0.885880 2.203270 6 1 0 3.542988 -1.289541 1.409111 7 1 0 3.538433 -0.657963 3.062827 8 1 0 2.209083 -1.684601 2.495731 9 14 0 1.240689 1.213134 3.187892 10 6 0 -0.119894 0.139960 3.958245 11 1 0 -0.536547 0.622065 4.850755 12 1 0 -0.947936 -0.049432 3.268233 13 1 0 0.274984 -0.836155 4.264236 14 6 0 0.617292 2.953117 2.752329 15 1 0 0.171121 3.418693 3.639631 16 1 0 1.455021 3.589785 2.443028 17 1 0 -0.125344 2.977944 1.950545 18 6 0 2.587524 1.482150 4.505988 19 6 0 3.662864 2.358341 4.261503 20 6 0 4.656972 2.582598 5.214460 21 6 0 4.598634 1.933467 6.449470 22 6 0 3.543687 1.061530 6.719312 23 6 0 2.554795 0.841157 5.757481 24 1 0 1.743356 0.156716 5.992903 25 1 0 3.489276 0.552468 7.678594 26 1 0 5.369598 2.107805 7.195771 27 1 0 5.474790 3.264969 4.995752 28 1 0 3.730078 2.881392 3.308908 29 6 0 -0.994406 0.830015 0.342327 30 1 0 -1.228113 1.760132 -0.195381 31 1 0 -1.843736 0.154206 0.174608 32 1 0 -0.961395 1.061031 1.405702 33 1 0 0.173255 -0.156238 -1.205163 34 1 0 2.184069 -0.496190 -0.272596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339912 0.000000 3 C 2.653138 1.520281 0.000000 4 H 3.217029 2.096471 1.106149 0.000000 5 C 3.717031 2.484439 1.551210 2.148141 0.000000 6 H 3.936664 2.654935 2.196225 2.502960 1.097986 7 H 4.686965 3.452175 2.207860 2.491688 1.094029 8 H 3.810868 2.808637 2.196452 3.074334 1.096568 9 Si 3.647232 3.060986 1.924829 2.395891 2.851754 10 C 4.158788 3.914889 3.189666 4.038204 3.641298 11 H 5.113143 4.935626 4.129705 4.852144 4.593572 12 H 3.667629 3.764328 3.474191 4.404034 4.080359 13 H 4.567490 4.148489 3.378727 4.312109 3.338691 14 C 4.031195 3.873071 3.175372 3.192022 4.500602 15 H 4.990352 4.889696 4.111234 4.175086 5.295809 16 H 4.439962 4.130215 3.377237 3.018290 4.709605 17 H 3.515700 3.715536 3.460029 3.571633 4.914542 18 C 5.381864 4.519238 3.050181 3.091831 3.317897 19 C 5.989140 5.037581 3.587212 3.166928 3.916821 20 C 7.348124 6.335118 4.861347 4.408080 4.917365 21 C 8.104455 7.092802 5.574274 5.346291 5.372183 22 C 7.685595 6.750546 5.256116 5.311034 4.959827 23 C 6.394842 5.546457 4.101932 4.330201 3.966742 24 H 6.348290 5.619241 4.309108 4.784337 4.097419 25 H 8.501063 7.590397 6.128833 6.284409 5.691564 26 H 9.167203 8.126670 6.610001 6.336288 6.323005 27 H 7.951753 6.923026 5.517806 4.883649 5.625928 28 H 5.594025 4.682237 3.387944 2.692823 4.012715 29 C 1.501828 2.595783 3.438619 4.047019 4.645733 30 H 2.154933 3.265837 4.102053 4.476851 5.459469 31 H 2.143737 3.321618 4.261470 4.994860 5.264151 32 H 2.181252 2.838023 3.181002 3.849187 4.398398 33 H 1.091503 2.055451 3.544555 4.006786 4.426201 34 H 2.042967 1.094496 2.157902 2.467720 2.606912 6 7 8 9 10 6 H 0.000000 7 H 1.770222 0.000000 8 H 1.765253 1.772782 0.000000 9 Si 3.837710 2.965851 3.132689 0.000000 10 C 4.685964 3.849910 3.300318 1.896399 0.000000 11 H 5.669370 4.630402 4.290143 2.504604 1.096631 12 H 5.016233 4.532108 3.638310 2.527965 1.094367 13 H 4.363158 3.482131 2.754671 2.508125 1.096522 14 C 5.325794 4.655038 4.909997 1.898916 3.148258 15 H 6.205818 5.318893 5.612968 2.492496 3.307007 16 H 5.407071 4.771596 5.328278 2.499847 4.083814 17 H 5.653426 5.280175 5.242719 2.551789 3.476355 18 C 4.264485 2.750823 3.769969 1.903606 3.071093 19 C 4.632230 3.248138 4.645085 2.886360 4.395729 20 C 5.542120 4.047455 5.620733 4.201595 5.510264 21 C 6.075145 4.394188 5.867915 4.736304 5.629154 22 C 5.807389 4.040615 5.211625 4.218733 4.679167 23 C 4.942137 3.236675 4.139805 2.909988 3.298922 24 H 5.132396 3.531480 3.979644 3.039208 2.758952 25 H 6.534700 4.772093 5.788388 5.065474 5.199737 26 H 6.954416 5.299421 6.816273 5.823351 6.669970 27 H 6.110598 4.782789 6.435308 5.040436 6.491732 28 H 4.587038 3.553072 4.880879 2.999132 4.770679 29 C 5.120399 5.491978 4.606820 3.638635 3.783624 30 H 5.885431 6.259637 5.560808 4.223828 4.594095 31 H 5.711846 6.161912 5.019379 4.440144 4.157853 32 H 5.080813 5.094060 4.333427 2.836989 2.841122 33 H 4.412924 5.458194 4.491894 4.723719 5.180198 34 H 2.303086 3.603542 3.012737 3.973252 4.859316 11 12 13 14 15 11 H 0.000000 12 H 1.767633 0.000000 13 H 1.768896 1.762523 0.000000 14 C 3.341936 3.425113 4.094096 0.000000 15 H 3.128696 3.663075 4.301703 1.096875 0.000000 16 H 4.309391 4.438364 4.929324 1.096724 1.763386 17 H 3.759052 3.402641 4.478926 1.093152 1.770639 18 C 3.258594 4.046883 3.283417 3.020080 3.215553 19 C 4.582240 5.295605 4.656452 3.450634 3.701803 20 C 5.563148 6.490792 5.638495 4.745355 4.827215 21 C 5.535861 6.694520 5.580323 5.528077 5.450135 22 C 4.509206 5.772249 4.506997 5.280042 5.139538 23 C 3.229017 4.388466 3.200109 4.152738 4.100108 24 H 2.592105 3.835280 2.475924 4.425969 4.318600 25 H 4.920241 6.285095 4.890581 6.187043 5.961428 26 H 6.526030 7.745351 6.573879 6.560727 6.433407 27 H 6.568267 7.431082 6.662756 5.359616 5.476459 28 H 5.068130 5.520435 5.164348 3.162968 3.614450 29 C 4.536386 3.055570 4.446217 3.593500 4.351082 30 H 5.218902 3.917862 5.374773 3.676646 4.406358 31 H 4.877908 3.227141 4.711141 4.531579 5.169420 32 H 3.498796 2.168486 3.646802 2.808139 3.439709 33 H 6.146846 4.612997 5.512437 5.052425 6.020977 34 H 5.907704 4.748317 4.933866 4.847957 5.889295 16 17 18 19 20 16 H 0.000000 17 H 1.764778 0.000000 18 C 3.159192 4.015887 0.000000 19 C 3.114142 4.480509 1.408488 0.000000 20 C 4.352902 5.803446 2.448577 1.395231 0.000000 21 C 5.355117 6.606606 2.832909 2.417309 1.396433 22 C 5.388989 6.314710 2.447441 2.781501 2.411977 23 C 4.444104 5.122672 1.406477 2.401586 2.783278 24 H 4.946789 5.271815 2.163403 3.395499 3.870406 25 H 6.385503 7.194370 3.426790 3.868827 3.399544 26 H 6.333146 7.646170 3.919988 3.403768 2.158438 27 H 4.772887 6.381001 3.428500 2.155034 1.087331 28 H 2.535243 4.088857 2.167097 1.088825 2.139986 29 C 4.246053 2.820502 5.530965 6.275818 7.664679 30 H 4.184261 2.702621 6.061290 6.644044 8.035985 31 H 5.275484 3.752375 6.337220 7.203025 8.576503 32 H 3.648247 2.161108 4.731167 5.587699 6.956137 33 H 5.383763 4.457661 6.413287 6.955927 8.295571 34 H 4.959972 4.727087 5.187627 5.558169 6.760323 21 22 23 24 25 21 C 0.000000 22 C 1.394992 0.000000 23 C 2.418526 1.396993 0.000000 24 H 3.393805 2.141856 1.087344 0.000000 25 H 2.156056 1.087349 2.155753 2.458945 0.000000 26 H 1.087080 2.157697 3.405318 4.289904 2.487530 27 H 2.157277 3.399259 3.870590 4.957737 4.300880 28 H 3.393536 3.870077 3.396964 4.309845 4.957422 29 C 8.354454 7.830314 6.474631 6.314878 8.602398 30 H 8.839405 8.430367 7.112768 7.049498 9.258061 31 H 9.167541 8.525298 7.140550 6.835188 9.214631 32 H 7.557425 6.966363 5.599100 5.401470 7.708196 33 H 9.085387 8.697130 7.425964 7.373962 9.508911 34 H 7.544504 7.291216 6.187711 6.314824 8.125557 26 27 28 29 30 26 H 0.000000 27 H 2.488007 0.000000 28 H 4.288842 2.456948 0.000000 29 C 9.439438 8.332698 5.943863 0.000000 30 H 9.913616 8.610534 6.174215 1.099484 0.000000 31 H 10.254046 9.299521 6.951891 1.098275 1.759227 32 H 8.643038 7.692221 5.380133 1.088680 1.767299 33 H 10.134276 8.846596 6.500386 2.175052 2.579916 34 H 8.526716 7.261587 5.159979 3.498522 4.091447 31 32 33 34 31 H 0.000000 32 H 1.765347 0.000000 33 H 2.463411 3.096092 0.000000 34 H 4.104414 3.890445 2.242458 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959617 0.3343129 0.3218076 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7205172917 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001462 0.000498 -0.001537 Rot= 1.000000 -0.000061 0.000099 -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) = -796.927748141 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 -0.000852158 -0.002134350 0.000974982 2 6 0.001601394 0.003157751 -0.001622557 3 6 -0.002181956 0.000511283 0.000889553 4 1 0.001415352 -0.001552440 -0.000300637 5 6 0.000006206 -0.000002157 0.000047512 6 1 -0.000003225 -0.000007428 -0.000000840 7 1 -0.000010250 -0.000018075 0.000000085 8 1 -0.000000955 -0.000020944 0.000022942 9 14 0.000014179 0.000029316 -0.000038996 10 6 0.000011247 0.000041067 0.000016958 11 1 -0.000003176 0.000006913 -0.000009516 12 1 -0.000020857 0.000006213 -0.000004190 13 1 -0.000018648 -0.000007065 -0.000006434 14 6 -0.000029485 -0.000043433 -0.000014802 15 1 0.000007320 0.000011381 -0.000000377 16 1 0.000012050 0.000002284 0.000001795 17 1 -0.000006275 0.000009044 0.000000161 18 6 -0.000021628 -0.000032847 0.000042954 19 6 -0.000011504 -0.000016975 -0.000021518 20 6 0.000023987 -0.000010924 0.000001963 21 6 0.000009766 0.000006210 -0.000005910 22 6 0.000003223 0.000003635 -0.000008891 23 6 0.000023170 0.000009412 0.000001469 24 1 0.000010548 0.000012473 0.000006056 25 1 0.000006724 -0.000004393 -0.000003279 26 1 0.000008779 -0.000010663 -0.000004125 27 1 0.000005591 -0.000008081 -0.000011543 28 1 0.000008259 -0.000005580 0.000000481 29 6 0.000042467 0.000034281 0.000011087 30 1 -0.000018111 0.000009772 0.000010514 31 1 -0.000023588 0.000014381 0.000008284 32 1 0.000022614 -0.000005687 0.000014970 33 1 -0.000007019 -0.000000638 0.000018219 34 1 -0.000024038 0.000016262 -0.000016370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157751 RMS 0.000557872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644864 RMS 0.000202287 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= -1.06D-05 DEPred=-9.66D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 1.2561D+00 1.2836D-01 Trust test= 1.10D+00 RLast= 4.28D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00031 0.00068 0.00169 0.00212 0.00286 Eigenvalues --- 0.00466 0.01271 0.01597 0.01985 0.02007 Eigenvalues --- 0.02073 0.02138 0.02163 0.02278 0.02321 Eigenvalues --- 0.02391 0.02408 0.02509 0.02781 0.02823 Eigenvalues --- 0.03267 0.03455 0.03829 0.04473 0.04737 Eigenvalues --- 0.05029 0.05146 0.05367 0.05430 0.05960 Eigenvalues --- 0.06773 0.06995 0.07871 0.09910 0.11311 Eigenvalues --- 0.12361 0.12834 0.13271 0.13370 0.13598 Eigenvalues --- 0.13931 0.14296 0.14635 0.14879 0.15026 Eigenvalues --- 0.15317 0.15649 0.15927 0.15967 0.16066 Eigenvalues --- 0.16252 0.16340 0.16493 0.16587 0.16851 Eigenvalues --- 0.17288 0.18637 0.19293 0.19767 0.20003 Eigenvalues --- 0.20275 0.21882 0.22003 0.23206 0.27545 Eigenvalues --- 0.29813 0.32484 0.33564 0.33733 0.33834 Eigenvalues --- 0.33885 0.33983 0.34034 0.34074 0.34132 Eigenvalues --- 0.34318 0.34401 0.34527 0.34577 0.34678 Eigenvalues --- 0.34812 0.34875 0.35092 0.35127 0.35134 Eigenvalues --- 0.35160 0.35222 0.36060 0.41477 0.41632 Eigenvalues --- 0.45478 0.45717 0.46040 0.46656 0.60961 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.88187647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10268 -0.10268 Iteration 1 RMS(Cart)= 0.00204743 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53207 -0.00002 0.00001 0.00002 0.00003 2.53209 R2 2.83804 -0.00001 -0.00001 -0.00004 -0.00005 2.83799 R3 2.06264 -0.00001 0.00001 -0.00006 -0.00005 2.06260 R4 2.87291 -0.00005 0.00004 -0.00004 0.00000 2.87291 R5 2.06830 -0.00001 -0.00003 -0.00001 -0.00004 2.06826 R6 2.09032 -0.00002 -0.00003 -0.00007 -0.00010 2.09022 R7 2.93136 0.00006 0.00007 0.00009 0.00016 2.93152 R8 3.63740 0.00000 0.00008 0.00012 0.00021 3.63761 R9 2.07489 0.00000 -0.00001 0.00002 0.00001 2.07490 R10 2.06742 -0.00001 0.00000 -0.00003 -0.00004 2.06738 R11 2.07221 0.00001 0.00000 0.00005 0.00005 2.07226 R12 3.58368 0.00000 0.00003 0.00006 0.00009 3.58377 R13 3.58843 -0.00001 -0.00003 -0.00003 -0.00006 3.58837 R14 3.59729 0.00002 -0.00001 0.00014 0.00013 3.59742 R15 2.07233 -0.00001 0.00000 0.00000 0.00000 2.07233 R16 2.06805 0.00002 -0.00001 0.00003 0.00002 2.06807 R17 2.07213 0.00000 0.00000 0.00001 0.00001 2.07213 R18 2.07279 0.00000 0.00000 0.00001 0.00002 2.07281 R19 2.07251 0.00000 -0.00001 0.00002 0.00001 2.07252 R20 2.06576 0.00001 0.00001 -0.00002 -0.00001 2.06575 R21 2.66166 -0.00001 0.00000 0.00004 0.00004 2.66170 R22 2.65786 0.00000 0.00001 -0.00008 -0.00007 2.65779 R23 2.63660 0.00001 0.00001 -0.00001 -0.00001 2.63660 R24 2.05758 0.00000 0.00000 0.00000 -0.00001 2.05757 R25 2.63888 -0.00001 -0.00001 0.00002 0.00002 2.63889 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63615 0.00000 0.00000 -0.00004 -0.00003 2.63612 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63993 0.00000 -0.00001 0.00003 0.00002 2.63996 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05478 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R32 2.07772 0.00000 0.00000 0.00002 0.00002 2.07774 R33 2.07544 0.00001 0.00001 0.00000 0.00001 2.07545 R34 2.05731 0.00001 0.00002 -0.00010 -0.00008 2.05722 A1 2.30191 -0.00014 0.00002 -0.00036 -0.00034 2.30157 A2 2.00787 0.00007 0.00002 0.00009 0.00011 2.00798 A3 1.97321 0.00008 -0.00003 0.00027 0.00024 1.97345 A4 2.37431 -0.00022 -0.00023 -0.00030 -0.00053 2.37378 A5 1.98500 0.00012 0.00005 0.00003 0.00009 1.98508 A6 1.92279 0.00013 0.00020 0.00025 0.00045 1.92324 A7 1.82948 0.00001 0.00009 -0.00001 0.00008 1.82956 A8 1.88438 -0.00007 0.00002 0.00054 0.00057 1.88495 A9 2.18094 0.00001 -0.00031 -0.00025 -0.00056 2.18038 A10 1.86182 -0.00063 -0.00020 0.00019 -0.00001 1.86181 A11 1.76260 0.00055 0.00044 -0.00030 0.00014 1.76274 A12 1.91610 0.00002 -0.00001 -0.00017 -0.00018 1.91591 A13 1.93443 0.00000 -0.00006 0.00006 0.00000 1.93444 A14 1.95478 0.00001 0.00001 -0.00008 -0.00007 1.95471 A15 1.93622 0.00003 0.00005 0.00019 0.00024 1.93646 A16 1.88006 0.00000 0.00001 -0.00001 0.00000 1.88006 A17 1.86926 -0.00001 0.00000 0.00002 0.00002 1.86928 A18 1.88581 -0.00002 -0.00001 -0.00018 -0.00019 1.88562 A19 1.97522 0.00001 -0.00019 0.00060 0.00041 1.97563 A20 1.95975 0.00000 0.00002 0.00010 0.00012 1.95986 A21 1.84367 -0.00001 0.00029 -0.00032 -0.00003 1.84363 A22 1.95646 -0.00004 -0.00001 -0.00061 -0.00063 1.95584 A23 1.88211 0.00001 -0.00013 0.00008 -0.00006 1.88205 A24 1.83548 0.00003 0.00006 0.00014 0.00020 1.83568 A25 1.93308 0.00000 0.00000 -0.00027 -0.00028 1.93280 A26 1.96564 0.00000 0.00005 0.00008 0.00013 1.96578 A27 1.93772 0.00002 -0.00006 0.00047 0.00041 1.93813 A28 1.87733 -0.00001 0.00003 -0.00027 -0.00024 1.87709 A29 1.87660 0.00000 0.00000 0.00000 0.00000 1.87660 A30 1.86959 -0.00001 -0.00002 -0.00003 -0.00004 1.86955 A31 1.91444 0.00000 0.00000 -0.00018 -0.00017 1.91427 A32 1.92395 -0.00001 0.00006 0.00004 0.00010 1.92404 A33 1.99552 0.00001 -0.00006 0.00017 0.00011 1.99563 A34 1.86757 0.00000 0.00003 -0.00008 -0.00006 1.86752 A35 1.88320 -0.00001 -0.00002 -0.00007 -0.00009 1.88311 A36 1.87432 0.00000 0.00000 0.00010 0.00010 1.87442 A37 2.10353 -0.00005 0.00010 -0.00049 -0.00039 2.10314 A38 2.13560 0.00007 -0.00010 0.00056 0.00047 2.13607 A39 2.04399 -0.00002 0.00000 -0.00007 -0.00007 2.04391 A40 2.12399 0.00001 0.00000 0.00007 0.00007 2.12406 A41 2.09189 0.00000 0.00001 -0.00002 -0.00002 2.09187 A42 2.06731 -0.00001 -0.00001 -0.00004 -0.00005 2.06726 A43 2.09390 0.00000 0.00000 -0.00002 -0.00002 2.09388 A44 2.09369 0.00000 0.00000 0.00001 0.00001 2.09370 A45 2.09559 0.00001 0.00000 0.00001 0.00001 2.09560 A46 2.08659 -0.00001 0.00000 -0.00004 -0.00004 2.08654 A47 2.09784 0.00001 0.00000 0.00003 0.00003 2.09787 A48 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A49 2.09525 0.00001 0.00000 0.00004 0.00004 2.09529 A50 2.09569 0.00000 -0.00001 0.00002 0.00001 2.09571 A51 2.09224 -0.00001 0.00000 -0.00006 -0.00005 2.09219 A52 2.12265 0.00001 0.00000 0.00003 0.00003 2.12268 A53 2.09081 0.00000 0.00000 0.00003 0.00002 2.09083 A54 2.06972 -0.00001 0.00001 -0.00005 -0.00005 2.06968 A55 1.93598 0.00003 -0.00008 0.00029 0.00021 1.93619 A56 1.92168 0.00003 0.00002 0.00020 0.00021 1.92190 A57 1.98537 -0.00005 0.00011 -0.00046 -0.00036 1.98501 A58 1.85614 -0.00002 -0.00002 -0.00006 -0.00008 1.85605 A59 1.88034 0.00001 -0.00004 0.00007 0.00003 1.88036 A60 1.87883 0.00001 0.00002 -0.00002 0.00000 1.87883 D1 -0.07908 0.00045 0.00079 0.00006 0.00085 -0.07822 D2 3.11917 -0.00041 0.00011 0.00058 0.00069 3.11986 D3 3.08596 0.00044 0.00054 -0.00027 0.00026 3.08622 D4 0.00102 -0.00042 -0.00015 0.00025 0.00010 0.00112 D5 1.99153 -0.00001 0.00061 -0.00238 -0.00177 1.98976 D6 -2.24190 0.00000 0.00054 -0.00215 -0.00161 -2.24351 D7 -0.13147 -0.00001 0.00065 -0.00236 -0.00171 -0.13318 D8 -1.17315 0.00000 0.00086 -0.00206 -0.00119 -1.17434 D9 0.87661 0.00001 0.00079 -0.00183 -0.00103 0.87558 D10 2.98704 0.00000 0.00090 -0.00203 -0.00113 2.98591 D11 -1.91986 -0.00164 0.00000 0.00000 0.00000 -1.91986 D12 2.38336 -0.00090 0.00018 -0.00045 -0.00027 2.38309 D13 0.09056 -0.00087 0.00049 -0.00058 -0.00008 0.09048 D14 1.16648 -0.00081 0.00066 -0.00051 0.00015 1.16663 D15 -0.81348 -0.00007 0.00084 -0.00096 -0.00012 -0.81360 D16 -3.10628 -0.00003 0.00116 -0.00108 0.00007 -3.10621 D17 0.87294 -0.00009 0.00015 -0.00044 -0.00029 0.87264 D18 2.97311 -0.00010 0.00013 -0.00047 -0.00034 2.97276 D19 -1.20134 -0.00010 0.00016 -0.00062 -0.00047 -1.20180 D20 -1.08535 0.00022 0.00014 -0.00077 -0.00064 -1.08599 D21 1.01482 0.00022 0.00011 -0.00080 -0.00069 1.01413 D22 3.12356 0.00022 0.00014 -0.00095 -0.00081 3.12275 D23 -2.98106 -0.00012 -0.00027 -0.00044 -0.00071 -2.98177 D24 -0.88089 -0.00012 -0.00030 -0.00047 -0.00076 -0.88165 D25 1.22785 -0.00013 -0.00027 -0.00062 -0.00089 1.22697 D26 1.14048 -0.00022 -0.00099 -0.00005 -0.00104 1.13944 D27 -1.09604 -0.00018 -0.00083 0.00020 -0.00063 -1.09667 D28 -3.08740 -0.00020 -0.00107 0.00016 -0.00091 -3.08831 D29 -3.10097 0.00029 -0.00066 -0.00047 -0.00113 -3.10209 D30 0.94569 0.00033 -0.00050 -0.00022 -0.00072 0.94498 D31 -1.04566 0.00031 -0.00074 -0.00026 -0.00099 -1.04666 D32 -1.13985 -0.00015 -0.00068 -0.00046 -0.00114 -1.14099 D33 2.90681 -0.00010 -0.00052 -0.00021 -0.00073 2.90608 D34 0.91545 -0.00013 -0.00076 -0.00025 -0.00100 0.91445 D35 3.05333 0.00001 0.00035 -0.00162 -0.00127 3.05205 D36 -1.12672 0.00000 0.00042 -0.00210 -0.00168 -1.12841 D37 0.96977 0.00000 0.00039 -0.00175 -0.00136 0.96841 D38 -0.99163 -0.00001 0.00021 -0.00151 -0.00130 -0.99293 D39 1.11150 -0.00002 0.00028 -0.00198 -0.00171 1.10979 D40 -3.07519 -0.00002 0.00025 -0.00163 -0.00138 -3.07658 D41 1.02060 0.00001 0.00019 -0.00162 -0.00144 1.01917 D42 3.12374 0.00000 0.00026 -0.00210 -0.00185 3.12189 D43 -1.06296 0.00000 0.00023 -0.00175 -0.00152 -1.06448 D44 -3.08615 0.00000 -0.00072 0.00078 0.00006 -3.08609 D45 -1.03406 -0.00001 -0.00065 0.00060 -0.00006 -1.03411 D46 1.07927 0.00000 -0.00066 0.00088 0.00023 1.07950 D47 0.95065 0.00001 -0.00047 0.00040 -0.00008 0.95058 D48 3.00275 0.00001 -0.00040 0.00021 -0.00019 3.00255 D49 -1.16711 0.00001 -0.00041 0.00050 0.00009 -1.16702 D50 -1.08979 0.00000 -0.00034 0.00053 0.00020 -1.08959 D51 0.96231 0.00000 -0.00027 0.00035 0.00008 0.96239 D52 3.07564 0.00000 -0.00027 0.00064 0.00036 3.07600 D53 1.13836 -0.00001 0.00079 -0.00336 -0.00257 1.13579 D54 -2.01605 0.00000 0.00083 -0.00315 -0.00233 -2.01838 D55 -3.02801 0.00001 0.00066 -0.00279 -0.00214 -3.03014 D56 0.10077 0.00001 0.00069 -0.00258 -0.00189 0.09888 D57 -0.93748 -0.00002 0.00061 -0.00339 -0.00279 -0.94027 D58 2.19129 -0.00002 0.00064 -0.00318 -0.00254 2.18875 D59 3.13170 0.00001 0.00007 0.00015 0.00021 3.13192 D60 -0.00780 0.00000 0.00003 0.00020 0.00023 -0.00757 D61 0.00227 0.00000 0.00003 -0.00006 -0.00002 0.00225 D62 -3.13723 0.00000 0.00000 0.00000 -0.00001 -3.13724 D63 -3.12880 0.00000 -0.00007 -0.00014 -0.00020 -3.12901 D64 0.01090 0.00000 -0.00007 -0.00004 -0.00011 0.01078 D65 0.00039 0.00000 -0.00003 0.00006 0.00003 0.00042 D66 3.14008 0.00000 -0.00004 0.00016 0.00012 3.14021 D67 -0.00339 0.00000 -0.00002 -0.00001 -0.00003 -0.00341 D68 3.14137 0.00000 -0.00001 0.00003 0.00001 3.14139 D69 3.13615 0.00000 0.00002 -0.00006 -0.00004 3.13611 D70 -0.00228 0.00000 0.00002 -0.00002 0.00000 -0.00228 D71 0.00177 0.00000 0.00000 0.00007 0.00007 0.00184 D72 -3.13836 0.00000 0.00000 -0.00008 -0.00008 -3.13844 D73 3.14019 0.00000 -0.00001 0.00003 0.00003 3.14022 D74 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D75 0.00084 0.00000 0.00000 -0.00007 -0.00006 0.00077 D76 -3.14037 0.00000 0.00001 -0.00020 -0.00019 -3.14055 D77 3.14096 0.00000 0.00000 0.00009 0.00009 3.14105 D78 -0.00024 0.00000 0.00001 -0.00005 -0.00004 -0.00028 D79 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00192 D80 3.14153 0.00000 0.00002 -0.00010 -0.00008 3.14145 D81 3.13927 0.00000 0.00000 0.00013 0.00014 3.13941 D82 -0.00045 0.00000 0.00001 0.00004 0.00005 -0.00040 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007206 0.001800 NO RMS Displacement 0.002047 0.001200 NO Predicted change in Energy=-4.601870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269202 0.210396 -0.180984 2 6 0 1.468703 0.010683 0.381787 3 6 0 2.128409 0.363896 1.705144 4 1 0 2.887061 1.126797 1.448482 5 6 0 2.903216 -0.884511 2.202802 6 1 0 3.544957 -1.288122 1.408543 7 1 0 3.540747 -0.655558 3.061868 8 1 0 2.212075 -1.683704 2.496283 9 14 0 1.240634 1.212919 3.187172 10 6 0 -0.120349 0.139720 3.956905 11 1 0 -0.536137 0.621325 4.850085 12 1 0 -0.949062 -0.048115 3.267256 13 1 0 0.273609 -0.837143 4.261711 14 6 0 0.616498 2.952738 2.752150 15 1 0 0.169969 3.417614 3.639650 16 1 0 1.453934 3.590043 2.443347 17 1 0 -0.126122 2.977611 1.950357 18 6 0 2.586944 1.481694 4.505951 19 6 0 3.663636 2.356002 4.260552 20 6 0 4.657801 2.580256 5.213445 21 6 0 4.598170 1.933035 6.449406 22 6 0 3.541927 1.062973 6.720142 23 6 0 2.552995 0.842590 5.758337 24 1 0 1.740612 0.159560 5.994525 25 1 0 3.486548 0.555250 7.680078 26 1 0 5.369191 2.107290 7.195668 27 1 0 5.476635 3.261155 4.993971 28 1 0 3.731882 2.877586 3.307229 29 6 0 -0.993969 0.829747 0.344572 30 1 0 -1.227772 1.760645 -0.191759 31 1 0 -1.843858 0.154632 0.176863 32 1 0 -0.959758 1.059403 1.408159 33 1 0 0.172072 -0.156375 -1.204396 34 1 0 2.184189 -0.495389 -0.273842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339925 0.000000 3 C 2.652866 1.520279 0.000000 4 H 3.216852 2.096494 1.106095 0.000000 5 C 3.717430 2.485014 1.551293 2.148167 0.000000 6 H 3.937349 2.655551 2.196302 2.503249 1.097989 7 H 4.687107 3.452546 2.207868 2.491407 1.094010 8 H 3.811841 2.809741 2.196717 3.074477 1.096593 9 Si 3.645985 3.060649 1.924939 2.396076 2.851731 10 C 4.156786 3.914487 3.190234 4.038691 3.642509 11 H 5.111663 4.935379 4.129980 4.852288 4.593996 12 H 3.666245 3.764968 3.475741 4.405020 4.083218 13 H 4.564526 4.147394 3.379174 4.312940 3.340088 14 C 4.030426 3.873056 3.175563 3.192032 4.500593 15 H 4.989323 4.889536 4.111325 4.175122 5.295606 16 H 4.439900 4.130625 3.377555 3.018474 4.709555 17 H 3.515163 3.715715 3.460426 3.571647 4.914937 18 C 5.381031 4.519189 3.050286 3.092595 3.317145 19 C 5.987741 5.036176 3.585458 3.165715 3.913246 20 C 7.346830 6.333875 4.859861 4.407155 4.913975 21 C 8.103673 7.092602 5.574041 5.346696 5.370761 22 C 7.685256 6.751319 5.257085 5.312563 4.960545 23 C 6.394601 5.547527 4.103388 4.332116 3.968295 24 H 6.348586 5.621293 4.311720 4.787108 4.101085 25 H 8.500973 7.591660 6.130333 6.286402 5.693307 26 H 9.166411 8.126410 6.609685 6.336599 6.321441 27 H 7.950136 6.921079 5.515533 4.881790 5.621357 28 H 5.592110 4.679671 3.384736 2.689596 4.007471 29 C 1.501801 2.595574 3.437647 4.045892 4.645401 30 H 2.155068 3.265318 4.100378 4.474818 5.458556 31 H 2.143871 3.322014 4.261260 4.994368 5.264879 32 H 2.180947 2.837372 3.179419 3.847620 4.396911 33 H 1.091479 2.055514 3.544483 4.006926 4.427000 34 H 2.043020 1.094476 2.158209 2.468180 2.608099 6 7 8 9 10 6 H 0.000000 7 H 1.770209 0.000000 8 H 1.765287 1.772664 0.000000 9 Si 3.837789 2.966044 3.132323 0.000000 10 C 4.686933 3.851906 3.301286 1.896449 0.000000 11 H 5.669703 4.631321 4.290247 2.504432 1.096629 12 H 5.018828 4.535367 3.641750 2.528120 1.094378 13 H 4.364134 3.485224 2.755187 2.508491 1.096526 14 C 5.325978 4.654777 4.909982 1.898884 3.147610 15 H 6.205830 5.318524 5.612569 2.492336 3.305983 16 H 5.407373 4.771004 5.328225 2.499898 4.083375 17 H 5.653924 5.280274 5.243382 2.551838 3.475614 18 C 4.264224 2.750084 3.768161 1.903672 3.071121 19 C 4.629003 3.243676 4.641001 2.886125 4.395754 20 C 5.538958 4.043215 5.616574 4.201479 5.510520 21 C 6.074159 4.392535 5.865273 4.736431 5.629650 22 C 5.808678 4.041821 5.210923 4.219041 4.679759 23 C 4.944151 3.238988 4.139974 2.910382 3.299387 24 H 5.136407 3.536295 3.982160 3.039864 2.759613 25 H 6.537093 4.774606 5.788690 5.065852 5.200422 26 H 6.953234 5.297625 6.813459 5.823480 6.670530 27 H 6.105948 4.777167 6.430197 5.040188 6.491925 28 H 4.581820 3.546807 4.875737 2.998641 4.770500 29 C 5.120473 5.491218 4.607170 3.636021 3.779986 30 H 5.885141 6.258026 5.560724 4.220214 4.589683 31 H 5.712958 6.162274 5.020934 4.438020 4.154445 32 H 5.079697 5.092189 4.332341 2.833758 2.836641 33 H 4.414142 5.458769 4.493258 4.722569 5.178050 34 H 2.304459 3.604561 3.014376 3.973314 4.859370 11 12 13 14 15 11 H 0.000000 12 H 1.767486 0.000000 13 H 1.768899 1.762507 0.000000 14 C 3.341464 3.423657 4.093842 0.000000 15 H 3.127774 3.660899 4.301239 1.096883 0.000000 16 H 4.308835 4.437275 4.929461 1.096730 1.763360 17 H 3.758806 3.400951 4.478224 1.093149 1.770589 18 C 3.257653 4.046977 3.284537 3.020339 3.215591 19 C 4.582003 5.295602 4.657087 3.452017 3.703815 20 C 5.562952 6.490986 5.639642 4.746457 4.828937 21 C 5.535298 6.694985 5.582269 5.528400 5.450474 22 C 4.508078 5.772861 4.509571 5.279612 5.138468 23 C 3.227479 4.388992 3.202655 4.152096 4.098584 24 H 2.589702 3.836075 2.479548 4.424756 4.315932 25 H 4.918864 6.285832 4.893564 6.186243 5.959687 26 H 6.525546 7.745871 6.575922 6.561076 6.433826 27 H 6.568321 7.431177 6.663613 5.361139 5.478993 28 H 5.068245 5.520196 5.164291 3.165340 3.617921 29 C 4.533509 3.052006 4.441763 3.591256 4.348487 30 H 5.215036 3.913320 5.369920 3.672740 4.402150 31 H 4.875135 3.223708 4.706725 4.529332 5.166570 32 H 3.495458 2.164013 3.641544 2.806352 3.437586 33 H 6.145170 4.611326 5.509272 5.051569 6.019816 34 H 5.907779 4.749388 4.933391 4.848078 5.889320 16 17 18 19 20 16 H 0.000000 17 H 1.764848 0.000000 18 C 3.159617 4.016162 0.000000 19 C 3.115746 4.481703 1.408510 0.000000 20 C 4.354065 5.804443 2.448639 1.395228 0.000000 21 C 5.355409 6.606929 2.832976 2.417299 1.396442 22 C 5.388577 6.314370 2.447439 2.781424 2.411940 23 C 4.443601 5.122177 1.406441 2.401520 2.783271 24 H 4.945833 5.270807 2.163370 3.395444 3.870381 25 H 6.384735 7.193672 3.426757 3.868750 3.399523 26 H 6.333431 7.646516 3.920056 3.403774 2.158466 27 H 4.774513 6.382388 3.428550 2.155034 1.087328 28 H 2.538293 4.090880 2.167102 1.088821 2.139951 29 C 4.244563 2.818691 5.528567 6.273566 7.662422 30 H 4.181151 2.698759 6.057917 6.641038 8.032930 31 H 5.273938 3.750347 6.335148 7.201043 8.574519 32 H 3.647144 2.160659 4.727975 5.585077 6.953429 33 H 5.383757 4.456821 6.412717 6.954761 8.294552 34 H 4.960558 4.727190 5.188207 5.556970 6.759339 21 22 23 24 25 21 C 0.000000 22 C 1.394975 0.000000 23 C 2.418550 1.397005 0.000000 24 H 3.393784 2.141824 1.087328 0.000000 25 H 2.156049 1.087349 2.155730 2.458852 0.000000 26 H 1.087081 2.157688 3.405340 4.289870 2.487534 27 H 2.157288 3.399230 3.870579 4.957708 4.300876 28 H 3.393509 3.869997 3.396897 4.309801 4.957342 29 C 8.352141 7.827939 6.472246 6.312610 8.600001 30 H 8.836084 8.426811 7.109196 7.045912 9.254383 31 H 9.165546 8.523277 7.138519 6.833274 9.212597 32 H 7.554334 6.962926 5.595578 5.397821 7.704595 33 H 9.084968 8.697185 7.426060 7.374591 9.509260 34 H 7.544972 7.292993 6.189781 6.318080 8.128027 26 27 28 29 30 26 H 0.000000 27 H 2.488055 0.000000 28 H 4.288833 2.456906 0.000000 29 C 9.437130 8.330508 5.941771 0.000000 30 H 9.910305 8.607694 6.171600 1.099493 0.000000 31 H 10.252051 9.297560 6.950003 1.098280 1.759182 32 H 8.639961 7.689793 5.378080 1.088636 1.767288 33 H 10.133868 8.845205 6.498610 2.175176 2.580690 34 H 8.527118 7.259592 5.157168 3.498444 4.091198 31 32 33 34 31 H 0.000000 32 H 1.765313 0.000000 33 H 2.463447 3.095900 0.000000 34 H 4.104975 3.889846 2.242649 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959584 0.3344558 0.3218432 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7761753605 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000217 -0.000176 -0.000393 Rot= 1.000000 0.000008 0.000028 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) = -796.927748563 A.U. after 7 cycles NFock= 7 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 -0.000819129 -0.002110137 0.000958936 2 6 0.001569383 0.003130893 -0.001589939 3 6 -0.002213068 0.000495114 0.000950592 4 1 0.001436463 -0.001534785 -0.000304144 5 6 -0.000019580 -0.000003954 -0.000000628 6 1 -0.000007595 -0.000008517 -0.000004950 7 1 -0.000002996 -0.000006925 -0.000001177 8 1 -0.000007555 -0.000002442 0.000001168 9 14 0.000010455 -0.000001139 0.000008970 10 6 0.000001310 0.000013448 0.000018224 11 1 0.000001877 0.000009397 0.000001618 12 1 -0.000007637 0.000002992 0.000002025 13 1 -0.000002388 0.000002226 -0.000000703 14 6 -0.000005013 -0.000005648 -0.000000986 15 1 0.000010450 0.000012122 -0.000000088 16 1 0.000010816 0.000001754 0.000000054 17 1 0.000005835 0.000007298 -0.000001103 18 6 0.000007940 0.000004038 -0.000007750 19 6 -0.000010408 -0.000006185 -0.000015091 20 6 0.000013846 -0.000006614 0.000009483 21 6 0.000018192 0.000001661 -0.000016713 22 6 -0.000006301 -0.000005277 -0.000007169 23 6 0.000009996 -0.000005668 0.000005734 24 1 -0.000003540 0.000002001 0.000003115 25 1 0.000005465 0.000000386 -0.000000856 26 1 0.000007076 -0.000007936 -0.000004827 27 1 0.000007493 -0.000007217 -0.000012628 28 1 0.000009833 -0.000003801 -0.000007586 29 6 0.000011010 0.000014526 0.000002600 30 1 -0.000002175 0.000005728 0.000003788 31 1 -0.000010913 0.000004821 0.000006167 32 1 -0.000006138 0.000007989 -0.000000890 33 1 -0.000007832 0.000000504 0.000003717 34 1 -0.000005170 -0.000000652 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130893 RMS 0.000554834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654668 RMS 0.000200655 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= -4.22D-07 DEPred=-4.60D-07 R= 9.18D-01 Trust test= 9.18D-01 RLast= 9.18D-03 DXMaxT set to 7.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00031 0.00068 0.00172 0.00213 0.00285 Eigenvalues --- 0.00437 0.01268 0.01611 0.01989 0.02007 Eigenvalues --- 0.02072 0.02138 0.02164 0.02279 0.02319 Eigenvalues --- 0.02393 0.02409 0.02509 0.02817 0.02863 Eigenvalues --- 0.03254 0.03455 0.03866 0.04481 0.04737 Eigenvalues --- 0.05028 0.05149 0.05369 0.05433 0.06023 Eigenvalues --- 0.06773 0.06989 0.07880 0.10022 0.11306 Eigenvalues --- 0.12360 0.12792 0.13253 0.13386 0.13595 Eigenvalues --- 0.13918 0.14334 0.14552 0.14829 0.15017 Eigenvalues --- 0.15318 0.15649 0.15929 0.15968 0.16066 Eigenvalues --- 0.16244 0.16336 0.16457 0.16590 0.16840 Eigenvalues --- 0.17295 0.18681 0.19316 0.19759 0.20034 Eigenvalues --- 0.20270 0.21879 0.22003 0.23249 0.27548 Eigenvalues --- 0.30699 0.32476 0.33556 0.33743 0.33837 Eigenvalues --- 0.33870 0.33984 0.34029 0.34083 0.34099 Eigenvalues --- 0.34254 0.34394 0.34521 0.34567 0.34665 Eigenvalues --- 0.34844 0.34852 0.35094 0.35127 0.35134 Eigenvalues --- 0.35160 0.35244 0.36038 0.41474 0.41641 Eigenvalues --- 0.45511 0.45739 0.46622 0.46916 0.61249 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.33583313D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89359 0.12336 -0.01696 Iteration 1 RMS(Cart)= 0.00072697 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 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 2.53209 0.00001 0.00000 0.00001 0.00001 2.53210 R2 2.83799 -0.00001 0.00000 -0.00002 -0.00001 2.83798 R3 2.06260 0.00000 0.00001 -0.00001 0.00000 2.06259 R4 2.87291 -0.00002 0.00001 -0.00007 -0.00007 2.87285 R5 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R6 2.09022 0.00000 0.00001 -0.00001 0.00000 2.09022 R7 2.93152 0.00000 -0.00001 0.00003 0.00003 2.93154 R8 3.63761 0.00000 -0.00001 0.00002 0.00001 3.63762 R9 2.07490 0.00001 0.00000 0.00002 0.00001 2.07491 R10 2.06738 0.00000 0.00000 -0.00001 0.00000 2.06738 R11 2.07226 0.00000 -0.00001 0.00000 0.00000 2.07226 R12 3.58377 0.00000 0.00000 0.00001 0.00000 3.58377 R13 3.58837 0.00000 0.00000 0.00001 0.00002 3.58839 R14 3.59742 -0.00001 -0.00002 -0.00005 -0.00007 3.59735 R15 2.07233 0.00000 0.00000 -0.00001 -0.00001 2.07232 R16 2.06807 0.00001 0.00000 0.00002 0.00002 2.06809 R17 2.07213 0.00000 0.00000 0.00001 0.00001 2.07214 R18 2.07281 0.00000 0.00000 0.00001 0.00001 2.07282 R19 2.07252 0.00000 0.00000 0.00001 0.00001 2.07253 R20 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R21 2.66170 -0.00001 0.00000 -0.00001 -0.00002 2.66168 R22 2.65779 0.00000 0.00001 0.00001 0.00001 2.65780 R23 2.63660 0.00001 0.00000 0.00002 0.00002 2.63662 R24 2.05757 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63889 0.00000 0.00000 -0.00001 -0.00002 2.63888 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63612 0.00001 0.00000 0.00002 0.00003 2.63615 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63996 -0.00001 0.00000 -0.00002 -0.00002 2.63993 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05475 0.00001 0.00000 0.00001 0.00002 2.05477 R32 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R33 2.07545 0.00000 0.00000 0.00002 0.00002 2.07547 R34 2.05722 0.00000 0.00001 -0.00002 -0.00001 2.05721 A1 2.30157 0.00001 0.00004 0.00001 0.00004 2.30161 A2 2.00798 -0.00001 -0.00001 -0.00001 -0.00002 2.00796 A3 1.97345 0.00000 -0.00003 0.00001 -0.00002 1.97343 A4 2.37378 0.00003 0.00002 0.00005 0.00007 2.37385 A5 1.98508 0.00002 0.00000 -0.00002 -0.00002 1.98507 A6 1.92324 -0.00002 -0.00001 -0.00003 -0.00004 1.92320 A7 1.82956 0.00000 0.00001 0.00015 0.00016 1.82972 A8 1.88495 -0.00021 -0.00006 -0.00012 -0.00018 1.88477 A9 2.18038 0.00019 0.00001 -0.00002 -0.00002 2.18036 A10 1.86181 -0.00060 -0.00003 -0.00001 -0.00004 1.86178 A11 1.76274 0.00051 0.00006 0.00009 0.00014 1.76288 A12 1.91591 0.00002 0.00002 -0.00005 -0.00003 1.91588 A13 1.93444 0.00000 -0.00001 -0.00003 -0.00004 1.93440 A14 1.95471 0.00000 0.00001 0.00004 0.00005 1.95475 A15 1.93646 0.00000 -0.00002 0.00003 0.00002 1.93647 A16 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 A17 1.86928 0.00000 0.00000 -0.00002 -0.00002 1.86926 A18 1.88562 0.00000 0.00002 -0.00001 0.00000 1.88562 A19 1.97563 0.00000 -0.00007 -0.00001 -0.00008 1.97555 A20 1.95986 0.00000 -0.00001 -0.00002 -0.00003 1.95983 A21 1.84363 0.00000 0.00005 -0.00004 0.00001 1.84365 A22 1.95584 0.00000 0.00006 0.00003 0.00009 1.95593 A23 1.88205 0.00000 -0.00002 0.00005 0.00003 1.88209 A24 1.83568 0.00000 -0.00001 -0.00001 -0.00002 1.83566 A25 1.93280 0.00000 0.00003 0.00000 0.00003 1.93284 A26 1.96578 0.00000 -0.00001 -0.00002 -0.00003 1.96574 A27 1.93813 0.00000 -0.00005 0.00003 -0.00002 1.93811 A28 1.87709 0.00000 0.00003 0.00000 0.00003 1.87713 A29 1.87660 0.00000 0.00000 0.00003 0.00003 1.87663 A30 1.86955 0.00000 0.00000 -0.00004 -0.00004 1.86951 A31 1.91427 0.00001 0.00002 0.00009 0.00011 1.91437 A32 1.92404 -0.00001 0.00000 -0.00011 -0.00011 1.92393 A33 1.99563 0.00000 -0.00002 0.00009 0.00007 1.99570 A34 1.86752 0.00000 0.00001 -0.00006 -0.00005 1.86746 A35 1.88311 0.00000 0.00001 0.00001 0.00002 1.88313 A36 1.87442 0.00000 -0.00001 -0.00003 -0.00004 1.87439 A37 2.10314 -0.00001 0.00006 -0.00007 -0.00002 2.10312 A38 2.13607 0.00000 -0.00007 0.00005 -0.00001 2.13606 A39 2.04391 0.00001 0.00001 0.00002 0.00003 2.04394 A40 2.12406 0.00000 -0.00001 -0.00001 -0.00002 2.12404 A41 2.09187 0.00001 0.00000 0.00003 0.00003 2.09190 A42 2.06726 0.00000 0.00000 -0.00002 -0.00002 2.06724 A43 2.09388 0.00000 0.00000 -0.00001 0.00000 2.09388 A44 2.09370 0.00000 0.00000 -0.00003 -0.00003 2.09366 A45 2.09560 0.00001 0.00000 0.00004 0.00004 2.09564 A46 2.08654 0.00000 0.00000 0.00000 0.00001 2.08655 A47 2.09787 0.00000 0.00000 0.00003 0.00002 2.09790 A48 2.09877 0.00000 0.00000 -0.00003 -0.00003 2.09874 A49 2.09529 0.00000 0.00000 0.00001 0.00000 2.09529 A50 2.09571 0.00000 0.00000 -0.00001 -0.00001 2.09570 A51 2.09219 0.00000 0.00001 0.00000 0.00000 2.09219 A52 2.12268 0.00000 0.00000 -0.00002 -0.00002 2.12266 A53 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A54 2.06968 0.00000 0.00001 0.00001 0.00002 2.06969 A55 1.93619 0.00000 -0.00004 -0.00004 -0.00008 1.93612 A56 1.92190 0.00000 -0.00002 0.00007 0.00005 1.92195 A57 1.98501 0.00001 0.00006 0.00002 0.00007 1.98508 A58 1.85605 0.00000 0.00000 -0.00002 -0.00001 1.85604 A59 1.88036 0.00000 -0.00001 -0.00003 -0.00004 1.88032 A60 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 D1 -0.07822 0.00044 0.00004 0.00063 0.00067 -0.07755 D2 3.11986 -0.00042 -0.00006 0.00047 0.00042 3.12028 D3 3.08622 0.00043 0.00006 0.00020 0.00026 3.08648 D4 0.00112 -0.00042 -0.00004 0.00004 0.00000 0.00113 D5 1.98976 0.00000 0.00029 -0.00026 0.00003 1.98979 D6 -2.24351 0.00000 0.00026 -0.00026 0.00000 -2.24351 D7 -0.13318 0.00000 0.00029 -0.00020 0.00009 -0.13309 D8 -1.17434 0.00000 0.00027 0.00017 0.00044 -1.17390 D9 0.87558 0.00000 0.00024 0.00016 0.00040 0.87598 D10 2.98591 0.00000 0.00027 0.00023 0.00050 2.98641 D11 -1.91986 -0.00165 0.00000 0.00000 0.00000 -1.91986 D12 2.38309 -0.00088 0.00006 -0.00002 0.00004 2.38313 D13 0.09048 -0.00085 0.00009 0.00024 0.00033 0.09081 D14 1.16663 -0.00082 0.00009 0.00015 0.00025 1.16688 D15 -0.81360 -0.00005 0.00015 0.00014 0.00029 -0.81331 D16 -3.10621 -0.00001 0.00018 0.00039 0.00058 -3.10564 D17 0.87264 -0.00016 0.00006 0.00004 0.00010 0.87274 D18 2.97276 -0.00016 0.00006 0.00003 0.00009 2.97286 D19 -1.20180 -0.00015 0.00008 0.00006 0.00014 -1.20166 D20 -1.08599 0.00023 0.00009 -0.00007 0.00002 -1.08597 D21 1.01413 0.00023 0.00009 -0.00008 0.00001 1.01414 D22 3.12275 0.00023 0.00011 -0.00005 0.00006 3.12281 D23 -2.98177 -0.00007 0.00003 -0.00015 -0.00012 -2.98189 D24 -0.88165 -0.00007 0.00003 -0.00016 -0.00013 -0.88178 D25 1.22697 -0.00007 0.00005 -0.00013 -0.00008 1.22689 D26 1.13944 -0.00022 -0.00005 -0.00051 -0.00056 1.13888 D27 -1.09667 -0.00022 -0.00007 -0.00052 -0.00059 -1.09726 D28 -3.08831 -0.00022 -0.00008 -0.00048 -0.00056 -3.08886 D29 -3.10209 0.00033 0.00001 -0.00024 -0.00023 -3.10232 D30 0.94498 0.00032 -0.00001 -0.00025 -0.00025 0.94472 D31 -1.04666 0.00033 -0.00002 -0.00021 -0.00022 -1.04688 D32 -1.14099 -0.00010 0.00001 -0.00022 -0.00021 -1.14120 D33 2.90608 -0.00010 -0.00001 -0.00023 -0.00024 2.90584 D34 0.91445 -0.00010 -0.00002 -0.00019 -0.00021 0.91424 D35 3.05205 0.00000 0.00019 -0.00054 -0.00034 3.05171 D36 -1.12841 0.00000 0.00025 -0.00055 -0.00030 -1.12871 D37 0.96841 0.00000 0.00021 -0.00059 -0.00039 0.96802 D38 -0.99293 0.00000 0.00017 -0.00055 -0.00038 -0.99331 D39 1.10979 0.00000 0.00023 -0.00056 -0.00034 1.10946 D40 -3.07658 0.00000 0.00019 -0.00061 -0.00042 -3.07700 D41 1.01917 0.00000 0.00018 -0.00051 -0.00033 1.01884 D42 3.12189 0.00000 0.00024 -0.00053 -0.00029 3.12161 D43 -1.06448 0.00000 0.00020 -0.00057 -0.00037 -1.06485 D44 -3.08609 0.00000 -0.00013 -0.00063 -0.00075 -3.08684 D45 -1.03411 0.00000 -0.00010 -0.00072 -0.00082 -1.03493 D46 1.07950 0.00000 -0.00013 -0.00077 -0.00090 1.07860 D47 0.95058 0.00000 -0.00007 -0.00062 -0.00069 0.94989 D48 3.00255 0.00000 -0.00005 -0.00071 -0.00076 3.00180 D49 -1.16702 0.00000 -0.00008 -0.00076 -0.00084 -1.16786 D50 -1.08959 0.00000 -0.00008 -0.00069 -0.00076 -1.09035 D51 0.96239 0.00000 -0.00005 -0.00078 -0.00083 0.96155 D52 3.07600 0.00000 -0.00008 -0.00083 -0.00091 3.07509 D53 1.13579 0.00000 0.00040 0.00034 0.00074 1.13653 D54 -2.01838 0.00000 0.00038 0.00047 0.00085 -2.01753 D55 -3.03014 0.00000 0.00034 0.00034 0.00067 -3.02947 D56 0.09888 0.00000 0.00032 0.00047 0.00078 0.09966 D57 -0.94027 0.00000 0.00040 0.00039 0.00078 -0.93948 D58 2.18875 0.00000 0.00038 0.00052 0.00089 2.18965 D59 3.13192 0.00000 -0.00001 0.00013 0.00012 3.13204 D60 -0.00757 0.00000 -0.00002 0.00009 0.00007 -0.00750 D61 0.00225 0.00000 0.00001 0.00001 0.00001 0.00227 D62 -3.13724 0.00000 0.00000 -0.00003 -0.00003 -3.13727 D63 -3.12901 0.00000 0.00001 -0.00013 -0.00012 -3.12912 D64 0.01078 0.00000 0.00000 -0.00018 -0.00018 0.01060 D65 0.00042 0.00000 -0.00001 0.00000 -0.00001 0.00041 D66 3.14021 0.00000 -0.00002 -0.00006 -0.00008 3.14013 D67 -0.00341 0.00000 0.00000 0.00001 0.00001 -0.00340 D68 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D69 3.13611 0.00000 0.00001 0.00005 0.00006 3.13617 D70 -0.00228 0.00000 0.00000 0.00004 0.00005 -0.00223 D71 0.00184 0.00000 -0.00001 -0.00004 -0.00005 0.00179 D72 -3.13844 0.00000 0.00001 0.00000 0.00001 -3.13843 D73 3.14022 0.00000 0.00000 -0.00003 -0.00003 3.14018 D74 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D75 0.00077 0.00000 0.00001 0.00005 0.00005 0.00083 D76 -3.14055 0.00000 0.00002 0.00003 0.00005 -3.14050 D77 3.14105 0.00000 -0.00001 0.00001 0.00000 3.14105 D78 -0.00028 0.00000 0.00001 -0.00001 0.00000 -0.00028 D79 -0.00192 0.00000 0.00000 -0.00003 -0.00002 -0.00195 D80 3.14145 0.00000 0.00001 0.00003 0.00004 3.14150 D81 3.13941 0.00000 -0.00001 -0.00001 -0.00002 3.13938 D82 -0.00040 0.00000 0.00000 0.00005 0.00004 -0.00036 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002760 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-2.396273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268931 0.209622 -0.180655 2 6 0 1.468500 0.010221 0.382092 3 6 0 2.128384 0.363996 1.705172 4 1 0 2.887022 1.126821 1.448243 5 6 0 2.903279 -0.884311 2.202984 6 1 0 3.544905 -1.288050 1.408687 7 1 0 3.540945 -0.655223 3.061911 8 1 0 2.212200 -1.683476 2.496690 9 14 0 1.240653 1.213150 3.187157 10 6 0 -0.120446 0.140005 3.956767 11 1 0 -0.536045 0.621414 4.850137 12 1 0 -0.949257 -0.047493 3.267128 13 1 0 0.273373 -0.837033 4.261202 14 6 0 0.616783 2.953048 2.752032 15 1 0 0.169553 3.417820 3.639237 16 1 0 1.454518 3.590372 2.444068 17 1 0 -0.125135 2.978157 1.949597 18 6 0 2.586911 1.481815 4.505959 19 6 0 3.663210 2.356686 4.260910 20 6 0 4.657428 2.580769 5.213807 21 6 0 4.598225 1.932782 6.449377 22 6 0 3.542329 1.062169 6.719767 23 6 0 2.553359 0.841958 5.757980 24 1 0 1.741224 0.158524 5.993894 25 1 0 3.487273 0.553891 7.679429 26 1 0 5.369263 2.106883 7.195656 27 1 0 5.475949 3.262126 4.994588 28 1 0 3.731159 2.878835 3.307873 29 6 0 -0.994021 0.829793 0.344440 30 1 0 -1.227655 1.760150 -0.192902 31 1 0 -1.844122 0.154715 0.177594 32 1 0 -0.959639 1.060669 1.407752 33 1 0 0.171668 -0.157835 -1.203806 34 1 0 2.183862 -0.496326 -0.273307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339930 0.000000 3 C 2.652874 1.520244 0.000000 4 H 3.216980 2.096587 1.106095 0.000000 5 C 3.717286 2.484839 1.551306 2.148151 0.000000 6 H 3.937135 2.655346 2.196291 2.503193 1.097997 7 H 4.687032 3.452430 2.207913 2.491430 1.094009 8 H 3.811600 2.809488 2.196740 3.074474 1.096593 9 Si 3.646021 3.060611 1.924943 2.396206 2.851713 10 C 4.156287 3.914063 3.190154 4.038732 3.642511 11 H 5.111402 4.935097 4.129921 4.852392 4.593862 12 H 3.665691 3.764613 3.475759 4.405041 4.083466 13 H 4.563507 4.146524 3.378880 4.312844 3.339895 14 C 4.030886 3.873276 3.175538 3.192014 4.500538 15 H 4.989388 4.889580 4.111382 4.175376 5.295698 16 H 4.441201 4.131516 3.377805 3.018745 4.709546 17 H 3.515401 3.715560 3.460047 3.570978 4.914688 18 C 5.381065 4.519149 3.050275 3.092849 3.316977 19 C 5.988198 5.036653 3.585847 3.166407 3.913645 20 C 7.347208 6.334227 4.860109 4.407695 4.914150 21 C 8.103666 7.092487 5.573930 5.346881 5.370355 22 C 7.684907 6.750813 5.256696 5.312492 4.959687 23 C 6.394204 5.546970 4.102963 4.332010 3.967423 24 H 6.347859 5.620382 4.311061 4.786794 4.099863 25 H 8.500422 7.590925 6.129795 6.286194 5.692181 26 H 9.166404 8.126291 6.609567 6.336782 6.321005 27 H 7.950721 6.921680 5.515941 4.882483 5.621799 28 H 5.592991 4.680680 3.385551 2.690789 4.008421 29 C 1.501794 2.595598 3.437727 4.045875 4.645566 30 H 2.155007 3.265291 4.100600 4.474933 5.458760 31 H 2.143909 3.322072 4.261231 4.994322 5.264940 32 H 2.180986 2.837478 3.179575 3.847442 4.397440 33 H 1.091477 2.055503 3.544460 4.007100 4.426701 34 H 2.043014 1.094477 2.158150 2.468355 2.607702 6 7 8 9 10 6 H 0.000000 7 H 1.770208 0.000000 8 H 1.765280 1.772665 0.000000 9 Si 3.837777 2.966117 3.132266 0.000000 10 C 4.686880 3.852134 3.301234 1.896451 0.000000 11 H 5.669548 4.631350 4.289998 2.504458 1.096626 12 H 5.018991 4.535787 3.642091 2.528105 1.094388 13 H 4.363849 3.485453 2.754818 2.508477 1.096530 14 C 5.325916 4.654715 4.909980 1.898893 3.147714 15 H 6.205930 5.318766 5.612579 2.492429 3.305903 16 H 5.407470 4.770743 5.328257 2.499821 4.083357 17 H 5.653521 5.280041 5.243402 2.551898 3.476185 18 C 4.264153 2.749979 3.767842 1.903637 3.071131 19 C 4.629608 3.244093 4.641208 2.886071 4.395706 20 C 5.539350 4.043368 5.616550 4.201434 5.510495 21 C 6.073862 4.392099 5.864655 4.736375 5.629655 22 C 5.807848 4.040958 5.209816 4.218986 4.679795 23 C 4.943324 3.238158 4.138867 2.910346 3.299446 24 H 5.135169 3.535209 3.980605 3.039832 2.759718 25 H 6.535921 4.773500 5.787262 5.065811 5.200495 26 H 6.952903 5.297152 6.812793 5.823423 6.670526 27 H 6.106694 4.777562 6.430437 5.040124 6.491868 28 H 4.583070 3.547710 4.876467 2.998617 4.770441 29 C 5.120521 5.491434 4.607446 3.636175 3.779926 30 H 5.885061 6.258385 5.561031 4.220965 4.590265 31 H 5.713035 6.162324 5.021046 4.437746 4.153724 32 H 5.080098 5.092719 4.333207 2.833869 2.837137 33 H 4.413755 5.458550 4.492775 4.722593 5.177408 34 H 2.303990 3.604248 3.013804 3.973256 4.858835 11 12 13 14 15 11 H 0.000000 12 H 1.767512 0.000000 13 H 1.768918 1.762493 0.000000 14 C 3.341792 3.423602 4.093927 0.000000 15 H 3.127945 3.660409 4.301325 1.096887 0.000000 16 H 4.308854 4.437299 4.929402 1.096734 1.763331 17 H 3.759817 3.401415 4.478616 1.093149 1.770602 18 C 3.257545 4.046970 3.284725 3.020297 3.216044 19 C 4.581714 5.295520 4.657343 3.451533 3.703798 20 C 5.562687 6.490934 5.639926 4.746129 4.829176 21 C 5.535159 6.694980 5.582503 5.528399 5.451180 22 C 4.508095 5.772903 4.509722 5.279883 5.139492 23 C 3.227574 4.389053 3.202764 4.152440 4.099594 24 H 2.590058 3.836194 2.479505 4.425314 4.317125 25 H 4.918998 6.285926 4.893680 6.186672 5.960915 26 H 6.525392 7.745861 6.576152 6.561087 6.434568 27 H 6.567975 7.431081 6.663915 5.360605 5.478965 28 H 5.067895 5.520086 5.164572 3.164459 3.617366 29 C 4.533703 3.051841 4.441353 3.591573 4.348273 30 H 5.216060 3.913679 5.370054 3.673907 4.402880 31 H 4.874580 3.222870 4.705657 4.529288 5.165822 32 H 3.496054 2.164581 3.641946 2.805939 3.436679 33 H 6.144779 4.610629 5.507991 5.052165 6.019999 34 H 5.907361 4.748954 4.932324 4.848360 5.889481 16 17 18 19 20 16 H 0.000000 17 H 1.764827 0.000000 18 C 3.159070 4.016120 0.000000 19 C 3.114677 4.481066 1.408499 0.000000 20 C 4.353089 5.803955 2.448630 1.395240 0.000000 21 C 5.354718 6.606888 2.832955 2.417300 1.396433 22 C 5.388169 6.314731 2.447421 2.781432 2.411950 23 C 4.443337 5.122642 1.406449 2.401539 2.783288 24 H 4.945811 5.271619 2.163385 3.395465 3.870407 25 H 6.384459 7.194271 3.426749 3.868760 3.399528 26 H 6.332737 7.646481 3.920034 3.403786 2.158473 27 H 4.773343 6.381595 3.428529 2.155024 1.087328 28 H 2.536836 4.089716 2.167114 1.088823 2.139954 29 C 4.245537 2.819035 5.528693 6.273750 7.662605 30 H 4.182987 2.699887 6.058686 6.641751 8.033686 31 H 5.274626 3.750565 6.334824 7.200893 8.574341 32 H 3.647123 2.160267 4.728030 5.584882 6.953287 33 H 5.385328 4.457184 6.412743 6.955344 8.295043 34 H 4.961570 4.727029 5.188148 5.557632 6.759842 21 22 23 24 25 21 C 0.000000 22 C 1.394989 0.000000 23 C 2.418554 1.396993 0.000000 24 H 3.393805 2.141832 1.087336 0.000000 25 H 2.156058 1.087350 2.155723 2.458867 0.000000 26 H 1.087080 2.157681 3.405329 4.289872 2.487511 27 H 2.157305 3.399255 3.870596 4.957734 4.300900 28 H 3.393504 3.870006 3.396926 4.309831 4.957353 29 C 8.352249 7.827979 6.472285 6.312566 8.600010 30 H 8.836886 8.427628 7.110003 7.046694 9.255226 31 H 9.165186 8.522755 7.137987 6.832574 9.211984 32 H 7.554365 6.963133 5.595845 5.398262 7.704920 33 H 9.084950 8.696711 7.425531 7.373634 9.508504 34 H 7.544814 7.292285 6.189020 6.316848 8.126983 26 27 28 29 30 26 H 0.000000 27 H 2.488105 0.000000 28 H 4.288841 2.456871 0.000000 29 C 9.437241 8.330705 5.942040 0.000000 30 H 9.911123 8.608385 6.172254 1.099494 0.000000 31 H 10.251687 9.297466 6.950053 1.098289 1.759181 32 H 8.639989 7.689512 5.377711 1.088631 1.767257 33 H 10.133850 8.845995 6.499738 2.175157 2.580446 34 H 8.526951 7.260477 5.158556 3.498449 4.091039 31 32 33 34 31 H 0.000000 32 H 1.765319 0.000000 33 H 2.463607 3.095940 0.000000 34 H 4.105096 3.889960 2.242616 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959901 0.3344481 0.3218537 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7791679453 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000069 -0.000019 0.000064 Rot= 1.000000 -0.000002 -0.000006 -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) = -796.927748586 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 -0.000805251 -0.002088406 0.000956680 2 6 0.001556857 0.003121633 -0.001608759 3 6 -0.002204039 0.000485889 0.000965285 4 1 0.001429239 -0.001531643 -0.000306433 5 6 -0.000009248 -0.000004489 0.000000680 6 1 -0.000009357 -0.000007279 -0.000000245 7 1 -0.000004352 -0.000005044 -0.000000385 8 1 -0.000008733 -0.000001648 0.000001951 9 14 0.000004662 -0.000000019 -0.000000187 10 6 -0.000001219 0.000009265 0.000007145 11 1 0.000001435 0.000009247 0.000002430 12 1 -0.000004581 0.000007084 0.000005881 13 1 -0.000003029 0.000004978 0.000002560 14 6 -0.000000103 0.000001153 0.000000287 15 1 0.000009403 0.000006848 -0.000000613 16 1 0.000007703 0.000001506 -0.000002372 17 1 0.000004799 0.000004850 0.000000577 18 6 0.000004960 0.000000704 -0.000003005 19 6 0.000001319 -0.000007223 -0.000007171 20 6 0.000010236 -0.000007822 -0.000000816 21 6 0.000010043 -0.000000740 -0.000008812 22 6 0.000003468 -0.000003351 -0.000004051 23 6 0.000004108 0.000000658 0.000002051 24 1 0.000002146 0.000004110 0.000000539 25 1 0.000006185 0.000000494 -0.000001849 26 1 0.000008930 -0.000006539 -0.000006156 27 1 0.000009250 -0.000008401 -0.000008926 28 1 0.000006932 -0.000005156 -0.000004581 29 6 -0.000000084 0.000007496 0.000002789 30 1 -0.000002691 0.000005545 0.000003212 31 1 -0.000007037 0.000006934 0.000006482 32 1 -0.000001963 0.000003744 0.000003386 33 1 -0.000009234 -0.000000536 0.000003059 34 1 -0.000010755 -0.000003841 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121633 RMS 0.000552999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650752 RMS 0.000200121 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= -2.31D-08 DEPred=-2.40D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 3.78D-03 DXMaxT set to 7.47D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00034 0.00068 0.00177 0.00211 0.00285 Eigenvalues --- 0.00456 0.01266 0.01604 0.01990 0.02006 Eigenvalues --- 0.02062 0.02137 0.02164 0.02234 0.02283 Eigenvalues --- 0.02383 0.02400 0.02508 0.02817 0.02922 Eigenvalues --- 0.03273 0.03450 0.03813 0.04441 0.04737 Eigenvalues --- 0.05021 0.05158 0.05371 0.05432 0.06040 Eigenvalues --- 0.06773 0.06975 0.07780 0.09990 0.11317 Eigenvalues --- 0.12363 0.12728 0.13230 0.13355 0.13588 Eigenvalues --- 0.13937 0.14212 0.14490 0.14788 0.15012 Eigenvalues --- 0.15319 0.15663 0.15933 0.15970 0.16066 Eigenvalues --- 0.16239 0.16330 0.16447 0.16598 0.16859 Eigenvalues --- 0.17291 0.18593 0.19340 0.19751 0.20043 Eigenvalues --- 0.20286 0.21878 0.22002 0.23301 0.27570 Eigenvalues --- 0.30476 0.32464 0.33555 0.33745 0.33839 Eigenvalues --- 0.33858 0.33991 0.34037 0.34069 0.34120 Eigenvalues --- 0.34233 0.34396 0.34529 0.34572 0.34657 Eigenvalues --- 0.34826 0.34878 0.35098 0.35127 0.35134 Eigenvalues --- 0.35159 0.35261 0.35841 0.41481 0.41634 Eigenvalues --- 0.45502 0.45752 0.46663 0.46981 0.61236 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.23280493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03256 -0.02092 -0.01789 0.00624 Iteration 1 RMS(Cart)= 0.00028903 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 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 2.53210 0.00000 0.00000 0.00000 0.00000 2.53210 R2 2.83798 0.00000 0.00000 -0.00001 -0.00001 2.83797 R3 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R4 2.87285 0.00000 0.00000 -0.00002 -0.00002 2.87282 R5 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R6 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 R7 2.93154 0.00000 0.00000 0.00000 0.00000 2.93154 R8 3.63762 0.00000 0.00000 0.00001 0.00001 3.63763 R9 2.07491 0.00000 0.00000 0.00000 0.00000 2.07492 R10 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R11 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R12 3.58377 0.00000 0.00000 0.00001 0.00001 3.58378 R13 3.58839 0.00000 0.00000 0.00000 0.00001 3.58839 R14 3.59735 0.00000 0.00000 0.00000 0.00000 3.59735 R15 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R16 2.06809 0.00000 0.00000 0.00001 0.00001 2.06810 R17 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R18 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R19 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R20 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R21 2.66168 0.00000 0.00000 -0.00001 -0.00001 2.66167 R22 2.65780 0.00000 0.00000 0.00001 0.00001 2.65781 R23 2.63662 0.00000 0.00000 0.00001 0.00001 2.63663 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63888 0.00000 0.00000 -0.00001 -0.00001 2.63887 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63615 0.00000 0.00000 0.00001 0.00001 2.63615 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63993 0.00000 0.00000 -0.00001 -0.00001 2.63993 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R32 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R33 2.07547 0.00000 0.00000 0.00000 0.00000 2.07546 R34 2.05721 0.00000 0.00000 0.00001 0.00000 2.05722 A1 2.30161 0.00000 0.00000 -0.00003 -0.00003 2.30158 A2 2.00796 0.00000 0.00000 0.00001 0.00001 2.00796 A3 1.97343 0.00000 0.00000 0.00002 0.00003 1.97346 A4 2.37385 0.00002 0.00001 0.00000 0.00001 2.37386 A5 1.98507 0.00003 0.00000 -0.00001 -0.00001 1.98505 A6 1.92320 -0.00001 -0.00001 0.00001 0.00000 1.92320 A7 1.82972 -0.00001 0.00000 0.00001 0.00001 1.82973 A8 1.88477 -0.00019 0.00000 -0.00001 -0.00001 1.88476 A9 2.18036 0.00018 0.00001 0.00003 0.00004 2.18041 A10 1.86178 -0.00060 0.00001 -0.00003 -0.00001 1.86176 A11 1.76288 0.00051 -0.00002 0.00001 -0.00002 1.76287 A12 1.91588 0.00001 0.00000 -0.00002 -0.00002 1.91586 A13 1.93440 0.00000 0.00000 -0.00001 -0.00001 1.93439 A14 1.95475 0.00000 0.00000 0.00001 0.00001 1.95476 A15 1.93647 0.00000 0.00000 0.00000 0.00000 1.93648 A16 1.88005 0.00000 0.00000 0.00000 -0.00001 1.88005 A17 1.86926 0.00000 0.00000 0.00000 0.00000 1.86925 A18 1.88562 0.00000 0.00000 0.00001 0.00000 1.88563 A19 1.97555 0.00000 0.00001 0.00000 0.00002 1.97557 A20 1.95983 0.00000 0.00000 0.00006 0.00006 1.95989 A21 1.84365 0.00000 -0.00002 -0.00002 -0.00004 1.84361 A22 1.95593 0.00000 0.00000 -0.00005 -0.00005 1.95588 A23 1.88209 0.00000 0.00001 -0.00001 0.00000 1.88208 A24 1.83566 0.00000 0.00000 0.00002 0.00001 1.83568 A25 1.93284 0.00000 0.00000 -0.00001 -0.00001 1.93283 A26 1.96574 0.00000 0.00000 0.00001 0.00000 1.96575 A27 1.93811 0.00000 0.00001 0.00000 0.00001 1.93812 A28 1.87713 0.00000 0.00000 0.00000 -0.00001 1.87712 A29 1.87663 0.00000 0.00000 0.00002 0.00002 1.87665 A30 1.86951 0.00000 0.00000 -0.00001 -0.00001 1.86950 A31 1.91437 0.00000 0.00000 -0.00002 -0.00002 1.91435 A32 1.92393 0.00000 -0.00001 0.00004 0.00003 1.92396 A33 1.99570 0.00000 0.00001 0.00000 0.00001 1.99571 A34 1.86746 0.00000 0.00000 -0.00001 -0.00002 1.86745 A35 1.88313 0.00000 0.00000 -0.00001 -0.00001 1.88312 A36 1.87439 0.00000 0.00000 0.00000 0.00000 1.87439 A37 2.10312 0.00000 -0.00001 0.00002 0.00001 2.10313 A38 2.13606 0.00000 0.00001 -0.00002 -0.00001 2.13605 A39 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 A40 2.12404 0.00000 0.00000 0.00000 0.00000 2.12404 A41 2.09190 0.00000 0.00000 0.00001 0.00001 2.09191 A42 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09365 A45 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A46 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A47 2.09790 0.00000 0.00000 0.00001 0.00001 2.09791 A48 2.09874 0.00000 0.00000 -0.00001 -0.00001 2.09873 A49 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A50 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A51 2.09219 0.00000 0.00000 0.00001 0.00000 2.09220 A52 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A53 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A54 2.06969 0.00000 0.00000 0.00000 0.00000 2.06970 A55 1.93612 0.00000 0.00000 0.00002 0.00002 1.93614 A56 1.92195 0.00000 0.00000 0.00000 0.00000 1.92195 A57 1.98508 0.00000 -0.00001 -0.00002 -0.00003 1.98505 A58 1.85604 0.00000 0.00000 0.00001 0.00001 1.85605 A59 1.88032 0.00000 0.00000 0.00001 0.00001 1.88033 A60 1.87883 0.00000 0.00000 -0.00001 -0.00001 1.87882 D1 -0.07755 0.00043 -0.00002 0.00001 -0.00001 -0.07756 D2 3.12028 -0.00043 0.00002 0.00003 0.00004 3.12032 D3 3.08648 0.00043 -0.00002 -0.00003 -0.00006 3.08642 D4 0.00113 -0.00043 0.00001 -0.00002 -0.00001 0.00112 D5 1.98979 0.00000 -0.00006 -0.00041 -0.00047 1.98932 D6 -2.24351 0.00000 -0.00005 -0.00040 -0.00045 -2.24396 D7 -0.13309 0.00000 -0.00006 -0.00042 -0.00048 -0.13357 D8 -1.17390 0.00000 -0.00005 -0.00037 -0.00042 -1.17432 D9 0.87598 0.00000 -0.00005 -0.00035 -0.00040 0.87558 D10 2.98641 0.00000 -0.00005 -0.00038 -0.00043 2.98598 D11 -1.91986 -0.00165 0.00000 0.00000 0.00000 -1.91986 D12 2.38313 -0.00088 -0.00001 0.00003 0.00002 2.38315 D13 0.09081 -0.00085 -0.00002 0.00004 0.00002 0.09082 D14 1.16688 -0.00082 -0.00003 -0.00002 -0.00005 1.16683 D15 -0.81331 -0.00005 -0.00004 0.00001 -0.00003 -0.81334 D16 -3.10564 -0.00002 -0.00005 0.00002 -0.00003 -3.10567 D17 0.87274 -0.00015 -0.00001 0.00000 -0.00001 0.87274 D18 2.97286 -0.00015 -0.00001 0.00000 -0.00001 2.97284 D19 -1.20166 -0.00015 -0.00001 0.00001 0.00000 -1.20166 D20 -1.08597 0.00023 -0.00002 0.00001 -0.00001 -1.08598 D21 1.01414 0.00023 -0.00001 0.00000 -0.00001 1.01413 D22 3.12281 0.00023 -0.00002 0.00002 0.00000 3.12281 D23 -2.98189 -0.00007 0.00000 0.00002 0.00003 -2.98186 D24 -0.88178 -0.00007 0.00000 0.00002 0.00002 -0.88176 D25 1.22689 -0.00007 0.00000 0.00003 0.00004 1.22692 D26 1.13888 -0.00022 0.00003 0.00011 0.00014 1.13902 D27 -1.09726 -0.00022 0.00002 0.00012 0.00014 -1.09712 D28 -3.08886 -0.00022 0.00004 0.00008 0.00012 -3.08874 D29 -3.10232 0.00032 0.00002 0.00015 0.00017 -3.10216 D30 0.94472 0.00032 0.00001 0.00016 0.00017 0.94489 D31 -1.04688 0.00032 0.00003 0.00012 0.00015 -1.04674 D32 -1.14120 -0.00010 0.00002 0.00011 0.00014 -1.14106 D33 2.90584 -0.00010 0.00002 0.00012 0.00014 2.90598 D34 0.91424 -0.00011 0.00003 0.00009 0.00012 0.91436 D35 3.05171 0.00000 -0.00005 -0.00016 -0.00021 3.05150 D36 -1.12871 0.00000 -0.00005 -0.00017 -0.00022 -1.12893 D37 0.96802 0.00000 -0.00005 -0.00018 -0.00023 0.96779 D38 -0.99331 0.00000 -0.00004 -0.00012 -0.00016 -0.99347 D39 1.10946 0.00000 -0.00005 -0.00012 -0.00017 1.10929 D40 -3.07700 0.00000 -0.00004 -0.00013 -0.00018 -3.07718 D41 1.01884 0.00000 -0.00004 -0.00013 -0.00017 1.01867 D42 3.12161 0.00000 -0.00005 -0.00014 -0.00018 3.12142 D43 -1.06485 0.00000 -0.00004 -0.00015 -0.00019 -1.06504 D44 -3.08684 0.00000 0.00002 0.00066 0.00068 -3.08617 D45 -1.03493 0.00000 0.00001 0.00065 0.00067 -1.03427 D46 1.07860 0.00000 0.00001 0.00068 0.00069 1.07929 D47 0.94989 0.00000 0.00001 0.00064 0.00065 0.95053 D48 3.00180 0.00000 0.00000 0.00064 0.00064 3.00243 D49 -1.16786 0.00000 0.00000 0.00066 0.00066 -1.16719 D50 -1.09035 0.00000 0.00000 0.00067 0.00067 -1.08969 D51 0.96155 0.00000 -0.00001 0.00066 0.00066 0.96221 D52 3.07509 0.00000 -0.00001 0.00069 0.00068 3.07577 D53 1.13653 0.00000 -0.00005 0.00018 0.00012 1.13665 D54 -2.01753 0.00000 -0.00005 0.00019 0.00014 -2.01738 D55 -3.02947 0.00000 -0.00004 0.00016 0.00012 -3.02935 D56 0.09966 0.00000 -0.00004 0.00018 0.00014 0.09979 D57 -0.93948 0.00000 -0.00004 0.00011 0.00007 -0.93942 D58 2.18965 0.00000 -0.00004 0.00012 0.00008 2.18973 D59 3.13204 0.00000 0.00000 0.00001 0.00001 3.13205 D60 -0.00750 0.00000 0.00000 0.00002 0.00002 -0.00748 D61 0.00227 0.00000 0.00000 -0.00001 -0.00001 0.00226 D62 -3.13727 0.00000 0.00000 0.00001 0.00000 -3.13727 D63 -3.12912 0.00000 0.00000 -0.00002 -0.00003 -3.12915 D64 0.01060 0.00000 0.00000 -0.00002 -0.00003 0.01057 D65 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D66 3.14013 0.00000 0.00000 -0.00001 -0.00001 3.14012 D67 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D68 3.14139 0.00000 0.00000 0.00002 0.00002 3.14141 D69 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D70 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00222 D71 0.00179 0.00000 0.00000 0.00000 -0.00001 0.00178 D72 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13844 D73 3.14018 0.00000 0.00000 -0.00001 -0.00001 3.14017 D74 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D75 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D76 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D77 3.14105 0.00000 0.00000 -0.00001 -0.00001 3.14104 D78 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D79 -0.00195 0.00000 0.00000 0.00002 0.00002 -0.00193 D80 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D81 3.13938 0.00000 0.00000 0.00000 0.00000 3.13939 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.583662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5202 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1061 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5513 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9249 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.094 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0966 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8965 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8989 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9036 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0965 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -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) 1.0888 -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) 1.395 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0995 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0983 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.8727 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.0474 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.0693 -DE/DX = 0.0 ! ! A4 A(1,2,3) 136.0114 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.7359 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.1913 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.8354 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.9895 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 124.9257 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.672 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 101.0058 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 109.7719 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8327 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.9991 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9518 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7191 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1005 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0383 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.1909 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.29 -DE/DX = 0.0 ! ! A21 A(3,9,18) 105.6331 -DE/DX = 0.0 ! ! A22 A(10,9,14) 112.0665 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.8356 -DE/DX = 0.0 ! ! A24 A(14,9,18) 105.1757 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.7435 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.6289 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.0455 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5514 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5229 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1151 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.6854 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.2332 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.3453 -DE/DX = 0.0 ! ! A34 A(15,14,16) 106.9978 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8954 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3945 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5001 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.387 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1092 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6986 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8571 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4443 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9705 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9579 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0714 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5506 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2007 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2487 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0515 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0746 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8739 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6193 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7958 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5848 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.9313 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1195 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.7366 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3433 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7345 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6491 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.4435 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 178.7788 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 176.8423 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) 0.0646 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 114.0064 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -128.5438 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -7.6254 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -67.2597 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 50.1901 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 171.1085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -110.0001 -DE/DX = -0.0017 ! ! D12 D(1,2,3,5) 136.5436 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) 5.203 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) 66.8571 -DE/DX = -0.0008 ! ! D15 D(34,2,3,5) -46.5992 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -177.9398 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.0046 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 170.3321 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -68.8502 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -62.2216 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.106 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 178.9236 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -170.8497 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -50.5222 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 70.2955 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 65.2532 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -62.8683 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -176.9788 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -177.7499 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 54.1286 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -59.9819 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -65.3859 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 166.4926 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 52.3821 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 174.85 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -64.6701 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 55.4636 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.9126 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.5672 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.2991 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.375 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.8549 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.0114 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.863 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.2973 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.7992 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 54.4246 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 171.9903 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -66.9132 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.4727 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 55.093 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.1895 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.1184 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.5957 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.576 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.71 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.8283 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.4576 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4525 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.4298 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1299 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7524 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.2854 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.6072 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0233 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.916 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1948 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9883 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6891 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1278 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.1025 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8191 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9192 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0024 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0474 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9375 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9689 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0159 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1115 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9946 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8734 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01225930 RMS(Int)= 0.00515189 Iteration 2 RMS(Cart)= 0.00010424 RMS(Int)= 0.00515173 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00515173 Iteration 1 RMS(Cart)= 0.00750226 RMS(Int)= 0.00315956 Iteration 2 RMS(Cart)= 0.00459565 RMS(Int)= 0.00351411 Iteration 3 RMS(Cart)= 0.00281635 RMS(Int)= 0.00401784 Iteration 4 RMS(Cart)= 0.00172639 RMS(Int)= 0.00439899 Iteration 5 RMS(Cart)= 0.00105842 RMS(Int)= 0.00465295 Iteration 6 RMS(Cart)= 0.00064896 RMS(Int)= 0.00481502 Iteration 7 RMS(Cart)= 0.00039793 RMS(Int)= 0.00491653 Iteration 8 RMS(Cart)= 0.00024401 RMS(Int)= 0.00497953 Iteration 9 RMS(Cart)= 0.00014963 RMS(Int)= 0.00501843 Iteration 10 RMS(Cart)= 0.00009175 RMS(Int)= 0.00504239 Iteration 11 RMS(Cart)= 0.00005627 RMS(Int)= 0.00505712 Iteration 12 RMS(Cart)= 0.00003450 RMS(Int)= 0.00506616 Iteration 13 RMS(Cart)= 0.00002116 RMS(Int)= 0.00507171 Iteration 14 RMS(Cart)= 0.00001298 RMS(Int)= 0.00507512 Iteration 15 RMS(Cart)= 0.00000796 RMS(Int)= 0.00507721 Iteration 16 RMS(Cart)= 0.00000488 RMS(Int)= 0.00507849 Iteration 17 RMS(Cart)= 0.00000299 RMS(Int)= 0.00507927 Iteration 18 RMS(Cart)= 0.00000183 RMS(Int)= 0.00507976 Iteration 19 RMS(Cart)= 0.00000113 RMS(Int)= 0.00508005 Iteration 20 RMS(Cart)= 0.00000069 RMS(Int)= 0.00508023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272507 0.230199 -0.180586 2 6 0 1.459887 -0.011688 0.391439 3 6 0 2.128508 0.337123 1.711438 4 1 0 2.858517 1.128885 1.458859 5 6 0 2.906932 -0.906873 2.214511 6 1 0 3.553399 -1.309211 1.423431 7 1 0 3.540260 -0.673451 3.075483 8 1 0 2.218232 -1.708539 2.506979 9 14 0 1.237556 1.188687 3.190112 10 6 0 -0.113790 0.110106 3.969272 11 1 0 -0.530935 0.593790 4.860689 12 1 0 -0.942751 -0.087679 3.282679 13 1 0 0.287961 -0.862146 4.278642 14 6 0 0.599620 2.921151 2.745771 15 1 0 0.151427 3.388202 3.631293 16 1 0 1.431743 3.562715 2.431439 17 1 0 -0.144699 2.935709 1.945296 18 6 0 2.584604 1.475521 4.504284 19 6 0 3.653702 2.357023 4.251584 20 6 0 4.648266 2.594380 5.200914 21 6 0 4.596677 1.953425 6.440486 22 6 0 3.548004 1.076477 6.718451 23 6 0 2.558632 0.842991 5.760210 24 1 0 1.752212 0.154867 6.002035 25 1 0 3.498901 0.573593 7.681277 26 1 0 5.367990 2.137856 7.184000 27 1 0 5.461107 3.280598 4.975779 28 1 0 3.715621 2.873922 3.295277 29 6 0 -0.972567 0.892634 0.335679 30 1 0 -1.169282 1.831893 -0.201080 31 1 0 -1.844214 0.247858 0.160005 32 1 0 -0.939066 1.119605 1.399861 33 1 0 0.171000 -0.131592 -1.205345 34 1 0 2.168626 -0.521387 -0.268701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339998 0.000000 3 C 2.652532 1.520237 0.000000 4 H 3.191060 2.096773 1.106163 0.000000 5 C 3.737595 2.493769 1.551307 2.172018 0.000000 6 H 3.963193 2.670461 2.196287 2.535434 1.098000 7 H 4.700721 3.459765 2.207923 2.515286 1.094013 8 H 3.842858 2.816008 2.196741 3.091843 1.096592 9 Si 3.634780 3.053343 1.924950 2.372410 2.851313 10 C 4.169529 3.910522 3.190180 4.021777 3.638433 11 H 5.117829 4.929926 4.129927 4.831890 4.590554 12 H 3.684033 3.760015 3.475901 4.388164 4.078250 13 H 4.591097 4.148136 3.378816 4.303851 3.334913 14 C 3.988959 3.858042 3.175617 3.157685 4.501077 15 H 4.951572 4.875241 4.111421 4.141536 5.296013 16 H 4.390007 4.115671 3.377622 2.984146 4.711736 17 H 3.466009 3.698151 3.460464 3.538438 4.914303 18 C 5.370719 4.515780 3.050240 3.077304 3.320054 19 C 5.966572 5.032328 3.585882 3.152769 3.919228 20 C 7.327835 6.331540 4.860127 4.399302 4.920328 21 C 8.093611 7.091691 5.573884 5.340194 5.375445 22 C 7.683864 6.750956 5.256595 5.304851 4.962875 23 C 6.394915 5.546297 4.102860 4.321260 3.969297 24 H 6.357673 5.620675 4.310921 4.776303 4.099514 25 H 8.505083 7.592224 6.129672 6.279883 5.694536 26 H 9.156431 8.126050 6.609525 6.331881 6.326374 27 H 7.925566 6.918459 5.515993 4.875661 5.628794 28 H 5.561108 4.674115 3.385679 2.674362 4.014529 29 C 1.501852 2.595716 3.437728 3.999319 4.671054 30 H 2.155134 3.265334 4.094812 4.412798 5.472791 31 H 2.144020 3.322351 4.265845 4.957712 5.303564 32 H 2.181001 2.837555 3.181095 3.798052 4.422892 33 H 1.091479 2.055560 3.543890 3.988676 4.447674 34 H 2.041546 1.094481 2.158611 2.486727 2.619168 6 7 8 9 10 6 H 0.000000 7 H 1.770209 0.000000 8 H 1.765279 1.772671 0.000000 9 Si 3.837159 2.963637 3.134058 0.000000 10 C 4.684447 3.842513 3.299107 1.896460 0.000000 11 H 5.667270 4.622499 4.289359 2.504454 1.096624 12 H 5.016404 4.525865 3.636030 2.528125 1.094397 13 H 4.360640 3.472844 2.753383 2.508494 1.096535 14 C 5.326289 4.655883 4.910292 1.898903 3.147679 15 H 6.205946 5.318848 5.613603 2.492426 3.306128 16 H 5.408620 4.775536 5.330140 2.499861 4.083394 17 H 5.653992 5.280368 5.240990 2.551918 3.475840 18 C 4.264382 2.751878 3.776466 1.903643 3.071144 19 C 4.631391 3.252669 4.651130 2.886086 4.395717 20 C 5.541312 4.052636 5.628274 4.201457 5.510512 21 C 6.074872 4.397697 5.877028 4.736396 5.629673 22 C 5.807648 4.041475 5.221217 4.218997 4.679807 23 C 4.942589 3.235885 4.148457 2.910352 3.299458 24 H 5.133364 3.528163 3.988092 3.039830 2.759727 25 H 6.535179 4.771810 5.798414 5.065825 5.200514 26 H 6.954076 5.303203 6.825706 5.823449 6.670544 27 H 6.109409 4.789079 6.442259 5.040147 6.491883 28 H 4.585709 3.558500 4.884930 2.998647 4.770465 29 C 5.149339 5.506792 4.654229 3.622165 3.814819 30 H 5.899940 6.260384 5.598527 4.207941 4.633622 31 H 5.758032 6.192042 5.083232 4.423123 4.186151 32 H 5.107049 5.107556 4.380941 2.819123 2.881326 33 H 4.442733 5.474579 4.523193 4.711764 5.188081 34 H 2.324129 3.617745 3.019303 3.969211 4.854753 11 12 13 14 15 11 H 0.000000 12 H 1.767515 0.000000 13 H 1.768932 1.762497 0.000000 14 C 3.341802 3.423483 4.093918 0.000000 15 H 3.128221 3.660670 4.301531 1.096888 0.000000 16 H 4.309046 4.437139 4.929482 1.096739 1.763325 17 H 3.759425 3.400934 4.478326 1.093153 1.770601 18 C 3.257461 4.046992 3.284839 3.020327 3.215713 19 C 4.581614 5.295538 4.657466 3.451540 3.703244 20 C 5.562575 6.490958 5.640073 4.746161 4.828605 21 C 5.535049 6.695006 5.582656 5.528460 5.450724 22 C 4.507994 5.772925 4.509857 5.279960 5.139198 23 C 3.227486 4.389076 3.202887 4.152508 4.099393 24 H 2.589997 3.836216 2.479603 4.425387 4.317104 25 H 4.918913 6.285954 4.893814 6.186766 5.960703 26 H 6.525277 7.745887 6.576307 6.561157 6.434099 27 H 6.567857 7.431101 6.664065 5.360615 5.478314 28 H 5.067816 5.520115 5.164694 3.164435 3.616748 29 C 4.556321 3.105915 4.496125 3.520682 4.283958 30 H 5.249942 3.984049 5.426722 3.605472 4.342056 31 H 4.892934 3.267463 4.768800 4.450282 5.088634 32 H 3.524256 2.236638 3.704094 2.724811 3.363777 33 H 6.149444 4.624362 5.533670 5.011414 5.981839 34 H 5.902702 4.741421 4.932682 4.837343 5.879110 16 17 18 19 20 16 H 0.000000 17 H 1.764835 0.000000 18 C 3.159455 4.016175 0.000000 19 C 3.115080 4.481260 1.408501 0.000000 20 C 4.353583 5.804143 2.448641 1.395251 0.000000 21 C 5.355285 6.606986 2.832968 2.417310 1.396432 22 C 5.388730 6.314730 2.447430 2.781439 2.411954 23 C 4.443815 5.122601 1.406456 2.401546 2.783297 24 H 4.946239 5.271479 2.163391 3.395473 3.870420 25 H 6.385045 7.194227 3.426762 3.868770 3.399532 26 H 6.333333 7.646590 3.920052 3.403805 2.158482 27 H 4.773786 6.381837 3.428539 2.155032 1.087332 28 H 2.537075 4.090029 2.167124 1.088826 2.139959 29 C 4.159597 2.729540 5.510942 6.235472 7.626285 30 H 4.085490 2.622043 6.029851 6.585070 7.975387 31 H 5.184553 3.646938 6.324108 7.170542 8.548055 32 H 3.557200 2.055906 4.709603 5.545903 6.916737 33 H 5.335126 4.408462 6.403761 6.935451 8.277499 34 H 4.951125 4.712194 5.190575 5.560905 6.765598 21 22 23 24 25 21 C 0.000000 22 C 1.394997 0.000000 23 C 2.418567 1.396996 0.000000 24 H 3.393822 2.141842 1.087340 0.000000 25 H 2.156063 1.087354 2.155732 2.458884 0.000000 26 H 1.087084 2.157687 3.405341 4.289888 2.487508 27 H 2.157311 3.399266 3.870609 4.957751 4.300912 28 H 3.393511 3.870016 3.396940 4.309847 4.957366 29 C 8.331292 7.823627 6.472818 6.330585 8.605442 30 H 8.796104 8.408528 7.100159 7.058766 9.246989 31 H 9.156336 8.530876 7.148534 6.860922 9.231713 32 H 7.533101 6.958668 5.596700 5.417906 7.710374 33 H 9.077040 8.697708 7.427621 7.384350 9.515475 34 H 7.552041 7.299051 6.193658 6.320827 8.134542 26 27 28 29 30 26 H 0.000000 27 H 2.488125 0.000000 28 H 4.288856 2.456867 0.000000 29 C 9.415559 8.284025 5.887600 0.000000 30 H 9.867571 8.535846 6.096935 1.099553 0.000000 31 H 10.243266 9.260503 6.902022 1.098347 1.759285 32 H 8.618124 7.643251 5.323189 1.088633 1.767305 33 H 10.126214 8.822390 6.469393 2.175210 2.580732 34 H 8.535237 7.266367 5.159773 3.497402 4.084621 31 32 33 34 31 H 0.000000 32 H 1.765356 0.000000 33 H 2.463584 3.095939 0.000000 34 H 4.108334 3.890335 2.240480 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1929969 0.3349585 0.3227672 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1847948644 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000487 -0.011744 0.001737 Rot= 1.000000 0.000240 -0.000101 -0.000398 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) = -796.927045983 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 -0.001126256 -0.002265929 0.001141724 2 6 0.003110398 0.004364583 -0.002583470 3 6 -0.005680953 0.002135334 0.002533272 4 1 0.003892579 -0.003919443 -0.000868208 5 6 0.000881616 0.001735602 -0.001430283 6 1 0.000067645 -0.000118499 -0.000029078 7 1 0.000010225 -0.000022300 -0.000043752 8 1 -0.000225913 0.000343782 -0.000111114 9 14 -0.000693174 -0.000861466 0.000693791 10 6 -0.000053909 0.000233318 0.000103837 11 1 -0.000086539 -0.000055174 0.000023173 12 1 -0.000064122 0.000065798 -0.000299672 13 1 0.000002075 0.000029537 -0.000030923 14 6 0.000100920 0.000419574 -0.000005449 15 1 0.000094113 0.000017455 0.000062151 16 1 0.000067804 0.000099205 0.000059731 17 1 0.000560191 0.000586216 0.000644644 18 6 -0.000000537 0.000064932 -0.000072486 19 6 0.000028115 -0.000032435 0.000045957 20 6 0.000019572 -0.000001244 -0.000013823 21 6 0.000012987 0.000000175 -0.000011183 22 6 -0.000006139 -0.000004196 -0.000021330 23 6 -0.000002946 -0.000015304 0.000005637 24 1 0.000004847 0.000009604 0.000009867 25 1 0.000004857 0.000000836 -0.000004122 26 1 0.000006179 -0.000004947 -0.000009683 27 1 0.000008166 -0.000010866 -0.000007886 28 1 0.000024136 0.000015601 0.000000266 29 6 -0.000470034 -0.001017199 0.000203598 30 1 0.000071364 -0.000006385 0.000026766 31 1 -0.000030749 0.000049521 -0.000101665 32 1 -0.000330145 -0.000695615 -0.000380132 33 1 0.000033252 0.000093786 -0.000015841 34 1 -0.000229628 -0.001233856 0.000485687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680953 RMS 0.001132096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004622352 RMS 0.000829512 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 --- 0.00034 0.00068 0.00177 0.00211 0.00285 Eigenvalues --- 0.00457 0.01266 0.01606 0.01991 0.02006 Eigenvalues --- 0.02062 0.02137 0.02164 0.02232 0.02283 Eigenvalues --- 0.02383 0.02401 0.02508 0.02814 0.02921 Eigenvalues --- 0.03268 0.03449 0.03818 0.04449 0.04733 Eigenvalues --- 0.05022 0.05158 0.05371 0.05432 0.06028 Eigenvalues --- 0.06773 0.06974 0.07775 0.09996 0.11318 Eigenvalues --- 0.12370 0.12730 0.13241 0.13354 0.13589 Eigenvalues --- 0.13934 0.14207 0.14485 0.14785 0.15014 Eigenvalues --- 0.15308 0.15659 0.15933 0.15970 0.16065 Eigenvalues --- 0.16241 0.16332 0.16444 0.16586 0.16862 Eigenvalues --- 0.17294 0.18593 0.19342 0.19748 0.20042 Eigenvalues --- 0.20290 0.21878 0.22002 0.23302 0.27571 Eigenvalues --- 0.30467 0.32464 0.33555 0.33744 0.33839 Eigenvalues --- 0.33858 0.33991 0.34037 0.34069 0.34120 Eigenvalues --- 0.34233 0.34396 0.34529 0.34572 0.34657 Eigenvalues --- 0.34827 0.34877 0.35098 0.35127 0.35134 Eigenvalues --- 0.35159 0.35261 0.35841 0.41481 0.41634 Eigenvalues --- 0.45502 0.45753 0.46664 0.46984 0.61234 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.90554670D-04 EMin= 3.36498696D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05230854 RMS(Int)= 0.00070812 Iteration 2 RMS(Cart)= 0.00153490 RMS(Int)= 0.00005180 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00005180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005180 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000176 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 0.00055 0.00000 0.00010 0.00010 2.53233 R2 2.83809 -0.00022 0.00000 -0.00033 -0.00033 2.83776 R3 2.06260 -0.00002 0.00000 -0.00005 -0.00005 2.06255 R4 2.87283 0.00078 0.00000 0.00136 0.00136 2.87419 R5 2.06827 0.00014 0.00000 0.00002 0.00002 2.06828 R6 2.09034 -0.00003 0.00000 -0.00012 -0.00012 2.09023 R7 2.93155 -0.00171 0.00000 0.00011 0.00011 2.93166 R8 3.63763 0.00119 0.00000 0.00220 0.00220 3.63982 R9 2.07492 0.00011 0.00000 -0.00002 -0.00002 2.07489 R10 2.06738 -0.00003 0.00000 -0.00074 -0.00074 2.06664 R11 2.07226 -0.00015 0.00000 0.00032 0.00032 2.07257 R12 3.58379 -0.00009 0.00000 -0.00083 -0.00083 3.58296 R13 3.58841 0.00057 0.00000 0.00137 0.00137 3.58978 R14 3.59736 0.00001 0.00000 0.00013 0.00013 3.59749 R15 2.07232 0.00002 0.00000 -0.00006 -0.00006 2.07226 R16 2.06811 0.00023 0.00000 0.00006 0.00006 2.06817 R17 2.07215 -0.00003 0.00000 0.00002 0.00002 2.07217 R18 2.07282 0.00002 0.00000 0.00006 0.00006 2.07288 R19 2.07254 0.00009 0.00000 0.00002 0.00002 2.07256 R20 2.06576 -0.00084 0.00000 -0.00027 -0.00027 2.06549 R21 2.66168 0.00003 0.00000 -0.00001 -0.00001 2.66167 R22 2.65782 0.00001 0.00000 -0.00015 -0.00015 2.65766 R23 2.63664 -0.00001 0.00000 0.00000 0.00000 2.63664 R24 2.05758 0.00001 0.00000 -0.00008 -0.00008 2.05751 R25 2.63887 -0.00002 0.00000 0.00000 0.00000 2.63888 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63616 0.00000 0.00000 -0.00006 -0.00006 2.63610 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63994 -0.00002 0.00000 0.00005 0.00005 2.63999 R30 2.05480 0.00000 0.00000 -0.00002 -0.00002 2.05478 R31 2.05477 0.00000 0.00000 -0.00007 -0.00007 2.05471 R32 2.07785 -0.00003 0.00000 0.00014 0.00014 2.07799 R33 2.07557 0.00001 0.00000 -0.00032 -0.00032 2.07526 R34 2.05722 -0.00053 0.00000 -0.00050 -0.00050 2.05671 A1 2.30162 0.00174 0.00000 0.00164 0.00164 2.30326 A2 2.00795 -0.00086 0.00000 -0.00138 -0.00138 2.00657 A3 1.97343 -0.00088 0.00000 -0.00022 -0.00022 1.97321 A4 2.37310 0.00333 0.00000 0.00420 0.00410 2.37720 A5 1.98274 -0.00131 0.00000 -0.00038 -0.00048 1.98226 A6 1.92384 -0.00187 0.00000 -0.00178 -0.00188 1.92197 A7 1.82991 0.00037 0.00000 0.00449 0.00394 1.83385 A8 1.89471 -0.00272 0.00000 -0.01297 -0.01301 1.88169 A9 2.17113 0.00281 0.00000 0.00531 0.00515 2.17629 A10 1.89323 -0.00179 0.00000 -0.02935 -0.02935 1.86388 A11 1.73575 0.00072 0.00000 0.03319 0.03310 1.76885 A12 1.91547 0.00034 0.00000 -0.00244 -0.00235 1.91312 A13 1.93439 0.00022 0.00000 -0.00096 -0.00096 1.93343 A14 1.95476 0.00011 0.00000 0.00133 0.00133 1.95609 A15 1.93647 -0.00062 0.00000 0.00033 0.00033 1.93680 A16 1.88005 -0.00008 0.00000 0.00053 0.00053 1.88058 A17 1.86925 0.00017 0.00000 -0.00047 -0.00047 1.86878 A18 1.88563 0.00021 0.00000 -0.00083 -0.00083 1.88480 A19 1.97557 -0.00042 0.00000 -0.00418 -0.00418 1.97138 A20 1.95989 0.00081 0.00000 0.00187 0.00187 1.96176 A21 1.84361 -0.00021 0.00000 0.00518 0.00519 1.84880 A22 1.95588 0.00012 0.00000 0.00064 0.00064 1.95652 A23 1.88209 0.00050 0.00000 0.00251 0.00251 1.88460 A24 1.83568 -0.00087 0.00000 -0.00579 -0.00579 1.82989 A25 1.93282 0.00023 0.00000 0.00132 0.00132 1.93414 A26 1.96575 -0.00036 0.00000 -0.00241 -0.00241 1.96334 A27 1.93812 0.00000 0.00000 0.00016 0.00016 1.93828 A28 1.87712 0.00006 0.00000 0.00052 0.00052 1.87764 A29 1.87665 -0.00004 0.00000 0.00019 0.00019 1.87684 A30 1.86950 0.00012 0.00000 0.00031 0.00030 1.86980 A31 1.91435 -0.00024 0.00000 -0.00219 -0.00219 1.91216 A32 1.92397 -0.00014 0.00000 -0.00157 -0.00157 1.92239 A33 1.99571 0.00092 0.00000 0.00532 0.00532 2.00104 A34 1.86744 -0.00002 0.00000 -0.00086 -0.00087 1.86658 A35 1.88312 -0.00026 0.00000 -0.00053 -0.00053 1.88259 A36 1.87439 -0.00031 0.00000 -0.00048 -0.00048 1.87390 A37 2.10313 0.00010 0.00000 0.00052 0.00052 2.10365 A38 2.13605 -0.00007 0.00000 -0.00056 -0.00056 2.13549 A39 2.04394 -0.00003 0.00000 0.00004 0.00004 2.04398 A40 2.12404 0.00002 0.00000 -0.00008 -0.00009 2.12396 A41 2.09191 0.00002 0.00000 0.00000 -0.00001 2.09191 A42 2.06723 -0.00004 0.00000 0.00009 0.00009 2.06732 A43 2.09388 -0.00001 0.00000 0.00007 0.00007 2.09395 A44 2.09365 0.00000 0.00000 0.00005 0.00005 2.09370 A45 2.09565 0.00000 0.00000 -0.00011 -0.00011 2.09553 A46 2.08655 0.00000 0.00000 -0.00003 -0.00003 2.08652 A47 2.09791 0.00000 0.00000 -0.00003 -0.00003 2.09788 A48 2.09873 0.00000 0.00000 0.00006 0.00006 2.09879 A49 2.09530 0.00001 0.00000 -0.00003 -0.00003 2.09526 A50 2.09569 -0.00001 0.00000 -0.00001 -0.00001 2.09568 A51 2.09220 -0.00001 0.00000 0.00004 0.00004 2.09224 A52 2.12266 0.00000 0.00000 0.00004 0.00004 2.12270 A53 2.09083 0.00001 0.00000 -0.00023 -0.00023 2.09060 A54 2.06970 -0.00001 0.00000 0.00018 0.00018 2.06988 A55 1.93616 0.00001 0.00000 0.00052 0.00052 1.93668 A56 1.92197 -0.00012 0.00000 0.00031 0.00031 1.92228 A57 1.98502 0.00010 0.00000 -0.00086 -0.00086 1.98416 A58 1.85606 0.00000 0.00000 0.00014 0.00014 1.85620 A59 1.88032 0.00021 0.00000 -0.00016 -0.00016 1.88016 A60 1.87881 -0.00021 0.00000 0.00010 0.00010 1.87891 D1 -0.10020 -0.00057 0.00000 0.01170 0.01170 -0.08850 D2 -3.14024 -0.00258 0.00000 -0.01769 -0.01769 3.12526 D3 3.06379 0.00005 0.00000 0.00940 0.00940 3.07319 D4 0.02375 -0.00195 0.00000 -0.01999 -0.01999 0.00376 D5 1.98929 0.00018 0.00000 -0.02186 -0.02186 1.96743 D6 -2.24395 0.00011 0.00000 -0.02117 -0.02117 -2.26512 D7 -0.13357 -0.00017 0.00000 -0.02142 -0.02142 -0.15499 D8 -1.17435 -0.00043 0.00000 -0.01960 -0.01960 -1.19396 D9 0.87559 -0.00050 0.00000 -0.01892 -0.01892 0.85667 D10 2.98597 -0.00079 0.00000 -0.01916 -0.01916 2.96681 D11 -1.83260 -0.00462 0.00000 0.00000 0.00000 -1.83260 D12 2.42998 -0.00151 0.00000 0.03741 0.03742 2.46740 D13 0.13596 -0.00173 0.00000 0.05141 0.05144 0.18740 D14 1.20983 -0.00266 0.00000 0.02874 0.02873 1.23856 D15 -0.81077 0.00046 0.00000 0.06615 0.06616 -0.74462 D16 -3.10480 0.00024 0.00000 0.08016 0.08017 -3.02463 D17 0.88093 -0.00128 0.00000 -0.00700 -0.00694 0.87399 D18 2.98104 -0.00115 0.00000 -0.00609 -0.00603 2.97501 D19 -1.19346 -0.00123 0.00000 -0.00601 -0.00595 -1.19941 D20 -1.09825 0.00059 0.00000 0.00932 0.00921 -1.08904 D21 1.00186 0.00072 0.00000 0.01023 0.01012 1.01198 D22 3.11054 0.00064 0.00000 0.01032 0.01020 3.12074 D23 -2.97782 0.00046 0.00000 -0.01385 -0.01380 -2.99162 D24 -0.87771 0.00059 0.00000 -0.01294 -0.01289 -0.89060 D25 1.23097 0.00051 0.00000 -0.01286 -0.01281 1.21817 D26 1.15029 -0.00186 0.00000 -0.07884 -0.07892 1.07137 D27 -1.08585 -0.00238 0.00000 -0.07775 -0.07784 -1.16368 D28 -3.07747 -0.00162 0.00000 -0.07478 -0.07487 3.13084 D29 -3.11898 0.00065 0.00000 -0.04246 -0.04238 3.12183 D30 0.92807 0.00014 0.00000 -0.04137 -0.04129 0.88678 D31 -1.06356 0.00090 0.00000 -0.03840 -0.03833 -1.10189 D32 -1.13550 -0.00089 0.00000 -0.06059 -0.06058 -1.19607 D33 2.91155 -0.00140 0.00000 -0.05951 -0.05949 2.85206 D34 0.91993 -0.00064 0.00000 -0.05653 -0.05653 0.86340 D35 3.05150 -0.00031 0.00000 0.00379 0.00379 3.05529 D36 -1.12893 -0.00032 0.00000 0.00374 0.00373 -1.12520 D37 0.96779 -0.00040 0.00000 0.00258 0.00258 0.97037 D38 -0.99347 0.00056 0.00000 0.00336 0.00336 -0.99011 D39 1.10928 0.00055 0.00000 0.00330 0.00330 1.11259 D40 -3.07718 0.00046 0.00000 0.00215 0.00215 -3.07503 D41 1.01867 -0.00013 0.00000 -0.00179 -0.00179 1.01688 D42 3.12142 -0.00014 0.00000 -0.00184 -0.00184 3.11958 D43 -1.06504 -0.00023 0.00000 -0.00300 -0.00300 -1.06804 D44 -3.08617 0.00031 0.00000 -0.00926 -0.00926 -3.09543 D45 -1.03427 0.00005 0.00000 -0.01257 -0.01257 -1.04684 D46 1.07929 0.00019 0.00000 -0.01063 -0.01063 1.06866 D47 0.95054 0.00010 0.00000 -0.00565 -0.00565 0.94489 D48 3.00243 -0.00016 0.00000 -0.00895 -0.00895 2.99348 D49 -1.16719 -0.00002 0.00000 -0.00702 -0.00701 -1.17420 D50 -1.08969 -0.00004 0.00000 -0.00554 -0.00554 -1.09523 D51 0.96221 -0.00030 0.00000 -0.00884 -0.00884 0.95336 D52 3.07577 -0.00017 0.00000 -0.00691 -0.00691 3.06886 D53 1.13666 0.00025 0.00000 -0.00443 -0.00444 1.13222 D54 -2.01738 0.00025 0.00000 -0.00499 -0.00500 -2.02238 D55 -3.02935 -0.00010 0.00000 -0.00519 -0.00518 -3.03454 D56 0.09979 -0.00010 0.00000 -0.00575 -0.00574 0.09405 D57 -0.93941 -0.00017 0.00000 -0.00625 -0.00625 -0.94566 D58 2.18973 -0.00016 0.00000 -0.00681 -0.00681 2.18293 D59 3.13205 0.00001 0.00000 -0.00057 -0.00057 3.13148 D60 -0.00748 0.00001 0.00000 -0.00105 -0.00105 -0.00853 D61 0.00226 0.00000 0.00000 -0.00003 -0.00003 0.00223 D62 -3.13727 0.00000 0.00000 -0.00052 -0.00052 -3.13778 D63 -3.12915 -0.00001 0.00000 0.00089 0.00089 -3.12826 D64 0.01057 -0.00001 0.00000 0.00128 0.00128 0.01185 D65 0.00040 0.00000 0.00000 0.00035 0.00035 0.00075 D66 3.14012 0.00000 0.00000 0.00074 0.00074 3.14086 D67 -0.00339 0.00000 0.00000 -0.00041 -0.00041 -0.00380 D68 3.14141 0.00000 0.00000 -0.00022 -0.00022 3.14119 D69 3.13617 0.00000 0.00000 0.00007 0.00007 3.13623 D70 -0.00222 0.00000 0.00000 0.00026 0.00026 -0.00196 D71 0.00178 0.00000 0.00000 0.00054 0.00054 0.00233 D72 -3.13844 0.00000 0.00000 0.00018 0.00018 -3.13825 D73 3.14017 0.00000 0.00000 0.00035 0.00035 3.14052 D74 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D75 0.00082 0.00000 0.00000 -0.00023 -0.00023 0.00059 D76 -3.14050 0.00000 0.00000 -0.00033 -0.00033 -3.14083 D77 3.14104 0.00000 0.00000 0.00013 0.00013 3.14117 D78 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00025 D79 -0.00193 0.00000 0.00000 -0.00022 -0.00022 -0.00215 D80 3.14152 0.00000 0.00000 -0.00061 -0.00061 3.14091 D81 3.13939 0.00000 0.00000 -0.00012 -0.00012 3.13927 D82 -0.00035 0.00000 0.00000 -0.00050 -0.00050 -0.00086 Item Value Threshold Converged? Maximum Force 0.003283 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.236419 0.001800 NO RMS Displacement 0.052498 0.001200 NO Predicted change in Energy=-3.647594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238580 0.163273 -0.164974 2 6 0 1.435034 -0.042261 0.402472 3 6 0 2.123083 0.371605 1.694217 4 1 0 2.845320 1.154937 1.397196 5 6 0 2.954868 -0.837424 2.197324 6 1 0 3.584457 -1.239013 1.392389 7 1 0 3.610345 -0.567352 3.030038 8 1 0 2.300862 -1.652000 2.531423 9 14 0 1.241190 1.214700 3.184642 10 6 0 -0.122879 0.137594 3.942309 11 1 0 -0.540942 0.611423 4.838536 12 1 0 -0.949064 -0.041924 3.247352 13 1 0 0.268492 -0.842827 4.238977 14 6 0 0.622887 2.961471 2.766220 15 1 0 0.172232 3.414832 3.657627 16 1 0 1.465045 3.600271 2.473695 17 1 0 -0.113823 3.003323 1.959881 18 6 0 2.585436 1.476842 4.506914 19 6 0 3.665371 2.348475 4.266371 20 6 0 4.657456 2.567731 5.222624 21 6 0 4.592156 1.918450 6.457209 22 6 0 3.532648 1.050865 6.723028 23 6 0 2.546024 0.835196 5.757765 24 1 0 1.731191 0.153670 5.989717 25 1 0 3.472991 0.541368 7.681762 26 1 0 5.361468 2.088987 7.206089 27 1 0 5.479046 3.246513 5.006907 28 1 0 3.738125 2.871469 3.314195 29 6 0 -1.001652 0.851658 0.327961 30 1 0 -1.196867 1.769110 -0.245929 31 1 0 -1.876603 0.204072 0.182745 32 1 0 -0.962266 1.121910 1.381504 33 1 0 0.125181 -0.256699 -1.165993 34 1 0 2.129194 -0.603599 -0.230732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340053 0.000000 3 C 2.655437 1.520955 0.000000 4 H 3.196696 2.100397 1.106100 0.000000 5 C 3.736317 2.482675 1.551365 2.149816 0.000000 6 H 3.947997 2.651824 2.195633 2.505462 1.097987 7 H 4.702203 3.451348 2.208620 2.493534 1.093619 8 H 3.849517 2.805949 2.197157 3.076004 1.096759 9 Si 3.651116 3.059084 1.926112 2.402450 2.850036 10 C 4.123237 3.871677 3.186381 4.040147 3.669900 11 H 5.083661 4.900046 4.128109 4.858498 4.614743 12 H 3.618919 3.711774 3.467178 4.387813 4.120203 13 H 4.517512 4.089071 3.374931 4.325139 3.374166 14 C 4.070565 3.907594 3.179180 3.174430 4.493705 15 H 5.018896 4.913471 4.113640 4.166783 5.287461 16 H 4.503303 4.190335 3.385983 3.007269 4.689253 17 H 3.564419 3.755005 3.464140 3.534073 4.921848 18 C 5.390708 4.525212 3.057217 3.137118 3.290367 19 C 6.012888 5.061594 3.592025 3.213904 3.864677 20 C 7.371166 6.358453 4.867820 4.462479 4.862749 21 C 8.117116 7.104340 5.583470 5.407228 5.331246 22 C 7.686565 6.748655 5.266612 5.371009 4.937760 23 C 6.391762 5.539260 4.111717 4.382508 3.954941 24 H 6.333104 5.598519 4.318842 4.830639 4.106325 25 H 8.495625 7.581686 6.140176 6.345566 5.678784 26 H 9.180683 8.139307 6.619462 6.398960 6.280393 27 H 7.982306 6.954918 5.522816 4.933682 5.562713 28 H 5.629010 4.719341 3.388511 2.723686 3.951807 29 C 1.501677 2.596552 3.443991 4.004302 4.690583 30 H 2.155406 3.260121 4.091364 4.406398 5.477263 31 H 2.143962 3.328048 4.279031 4.967454 5.337262 32 H 2.180048 2.839163 3.190631 3.807762 4.455165 33 H 1.091455 2.054697 3.545022 3.995224 4.433539 34 H 2.041283 1.094489 2.157891 2.501087 2.575241 6 7 8 9 10 6 H 0.000000 7 H 1.770224 0.000000 8 H 1.765098 1.771955 0.000000 9 Si 3.837157 2.968586 3.125311 0.000000 10 C 4.705473 3.907192 3.326826 1.896022 0.000000 11 H 5.684976 4.679034 4.303685 2.505056 1.096592 12 H 5.042492 4.594726 3.696880 2.525916 1.094428 13 H 4.388126 3.564464 2.775074 2.508223 1.096544 14 C 5.319998 4.631101 4.914758 1.899628 3.148592 15 H 6.199424 5.298328 5.610009 2.491379 3.302790 16 H 5.392569 4.720266 5.318672 2.499301 4.082702 17 H 5.656566 5.269192 5.275358 2.556418 3.484609 18 C 4.251373 2.722192 3.711226 1.903712 3.073651 19 C 4.597433 3.167585 4.568997 2.886561 4.398164 20 C 5.505754 3.966437 5.531928 4.201778 5.513290 21 C 6.052887 4.346109 5.780134 4.736447 5.632737 22 C 5.801891 4.032721 5.137347 4.218744 4.682877 23 C 4.943400 3.246601 4.081120 2.909911 3.302359 24 H 5.148746 3.579217 3.942686 3.038805 2.762194 25 H 6.537461 4.784001 5.719331 5.065412 5.203540 26 H 6.930546 5.249950 6.724195 5.823496 6.673699 27 H 6.064170 4.684615 6.342263 5.040668 6.494637 28 H 4.540156 3.452906 4.810429 2.999391 4.772415 29 C 5.151340 5.530400 4.693628 3.650036 3.787563 30 H 5.881662 6.268995 5.625992 4.245033 4.621323 31 H 5.776583 6.229669 5.139311 4.444479 4.149010 32 H 5.123160 5.145876 4.434512 2.848708 2.869001 33 H 4.413258 5.463474 4.511245 4.726363 5.129497 34 H 2.270697 3.581584 2.959411 3.969829 4.799528 11 12 13 14 15 11 H 0.000000 12 H 1.767850 0.000000 13 H 1.769039 1.762727 0.000000 14 C 3.342412 3.423872 4.094789 0.000000 15 H 3.124463 3.657157 4.298244 1.096920 0.000000 16 H 4.306932 4.437572 4.928395 1.096752 1.762795 17 H 3.766998 3.410094 4.487016 1.093012 1.770172 18 C 3.260853 4.047942 3.289511 3.014256 3.209463 19 C 4.586697 5.295792 4.660896 3.447162 3.702662 20 C 5.567585 6.491923 5.644686 4.739905 4.825353 21 C 5.538692 6.697116 5.589211 5.519637 5.441741 22 C 4.509828 5.775834 4.517887 5.270053 5.126151 23 C 3.228686 4.391714 3.210862 4.143531 4.086563 24 H 2.587923 3.839608 2.489496 4.416223 4.301648 25 H 4.919400 6.289578 4.902814 6.175966 5.945206 26 H 6.528932 7.748239 6.583138 6.551933 6.424766 27 H 6.573606 7.431719 6.668005 5.355764 5.478245 28 H 5.073641 5.519245 5.166195 3.164346 3.623366 29 C 4.540402 3.053538 4.447537 3.610477 4.362859 30 H 5.255688 3.942621 5.392946 3.715679 4.452031 31 H 4.860691 3.211333 4.706426 4.530457 5.155726 32 H 3.519827 2.199107 3.679688 2.795377 3.424225 33 H 6.103419 4.547278 5.438546 5.105548 6.062150 34 H 5.856909 4.678485 4.847447 4.894937 5.924258 16 17 18 19 20 16 H 0.000000 17 H 1.764419 0.000000 18 C 3.146142 4.012919 0.000000 19 C 3.101953 4.475603 1.408498 0.000000 20 C 4.337538 5.796579 2.448581 1.395251 0.000000 21 C 5.336266 6.599178 2.832948 2.417359 1.396434 22 C 5.369477 6.308440 2.447413 2.781470 2.411905 23 C 4.427107 5.118543 1.406376 2.401502 2.783199 24 H 4.930751 5.269173 2.163151 3.395312 3.870290 25 H 6.364959 7.187933 3.426737 3.868791 3.399480 26 H 6.313609 7.637901 3.920029 3.403825 2.158463 27 H 4.759676 6.373672 3.428514 2.155060 1.087331 28 H 2.530709 4.085224 2.167084 1.088785 2.139983 29 C 4.271257 2.842721 5.542716 6.287498 7.676466 30 H 4.223183 2.749884 6.081180 6.658669 8.050836 31 H 5.286703 3.755185 6.342568 7.210266 8.583775 32 H 3.636893 2.143383 4.741345 5.589449 6.958870 33 H 5.469806 4.522826 6.421829 6.987879 8.326665 34 H 5.042573 4.779100 5.194389 5.594508 6.796215 21 22 23 24 25 21 C 0.000000 22 C 1.394963 0.000000 23 C 2.418536 1.397023 0.000000 24 H 3.393835 2.141950 1.087305 0.000000 25 H 2.156019 1.087344 2.155775 2.459104 0.000000 26 H 1.087081 2.157691 3.405343 4.289980 2.487516 27 H 2.157243 3.399177 3.870511 4.957621 4.300804 28 H 3.393545 3.870008 3.396844 4.309598 4.957349 29 C 8.366386 7.841967 6.486066 6.325433 8.613774 30 H 8.858168 8.452843 7.136229 7.075765 9.282414 31 H 9.173486 8.529500 7.144145 6.836640 9.217765 32 H 7.566298 6.981488 5.616223 5.424742 7.726693 33 H 9.099360 8.692365 7.415601 7.345193 9.493551 34 H 7.560124 7.284348 6.173005 6.279001 8.107053 26 27 28 29 30 26 H 0.000000 27 H 2.487989 0.000000 28 H 4.288865 2.456977 0.000000 29 C 9.451398 8.344298 5.955058 0.000000 30 H 9.932102 8.622228 6.184159 1.099625 0.000000 31 H 10.260115 9.307769 6.960328 1.098178 1.759302 32 H 8.651627 7.690773 5.374935 1.088366 1.767044 33 H 10.149518 8.890504 6.550640 2.174880 2.588094 34 H 8.544234 7.312848 5.218359 3.497443 4.085665 31 32 33 34 31 H 0.000000 32 H 1.765067 0.000000 33 H 2.457345 3.094001 0.000000 34 H 4.107275 3.890220 2.238553 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1994883 0.3341974 0.3209315 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5620805457 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.003992 0.006615 0.000401 Rot= 1.000000 -0.000290 0.000039 0.000433 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) = -796.927383694 A.U. after 12 cycles NFock= 12 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 -0.000914592 -0.002042598 0.001138067 2 6 0.001939051 0.003063750 -0.002126027 3 6 -0.002341338 0.000379405 0.001151905 4 1 0.001465274 -0.001537657 -0.000386601 5 6 0.000071220 0.000066949 -0.000014360 6 1 0.000005424 -0.000018582 0.000008712 7 1 0.000030612 -0.000021976 -0.000000072 8 1 0.000014801 -0.000016588 0.000038015 9 14 -0.000122474 0.000090478 0.000020297 10 6 -0.000010039 0.000041678 -0.000024382 11 1 -0.000009980 0.000007570 0.000003953 12 1 -0.000003758 0.000019120 -0.000041854 13 1 -0.000010455 -0.000005301 -0.000008788 14 6 0.000046132 -0.000065428 0.000020137 15 1 -0.000006682 0.000010805 -0.000004011 16 1 0.000009500 -0.000010835 -0.000013243 17 1 -0.000073710 -0.000123146 -0.000086341 18 6 -0.000033724 -0.000043254 0.000013682 19 6 -0.000013181 0.000032145 0.000018701 20 6 0.000002384 0.000022530 -0.000016667 21 6 0.000022822 -0.000033137 -0.000004757 22 6 -0.000018611 0.000012242 -0.000003602 23 6 0.000015611 -0.000015694 -0.000014059 24 1 -0.000028048 -0.000014780 0.000021585 25 1 -0.000000736 -0.000001410 0.000000895 26 1 0.000005301 -0.000007089 -0.000006370 27 1 0.000004805 -0.000006175 -0.000017677 28 1 0.000024579 0.000004267 -0.000029337 29 6 0.000036629 0.000097105 -0.000011853 30 1 0.000019563 -0.000024632 0.000019951 31 1 -0.000009721 0.000010129 0.000010876 32 1 0.000024447 0.000172224 0.000288015 33 1 -0.000025177 -0.000037748 0.000016582 34 1 -0.000115927 -0.000004367 0.000038630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063750 RMS 0.000592572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537678 RMS 0.000255886 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= -3.38D-04 DEPred=-3.65D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.2561D+00 7.1375D-01 Trust test= 9.26D-01 RLast= 2.38D-01 DXMaxT set to 7.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00068 0.00177 0.00211 0.00285 Eigenvalues --- 0.00445 0.01266 0.01601 0.01990 0.02005 Eigenvalues --- 0.02062 0.02137 0.02164 0.02231 0.02283 Eigenvalues --- 0.02383 0.02400 0.02508 0.02813 0.02924 Eigenvalues --- 0.03281 0.03447 0.03808 0.04445 0.04734 Eigenvalues --- 0.05023 0.05166 0.05364 0.05439 0.06055 Eigenvalues --- 0.06773 0.06979 0.07776 0.10003 0.11333 Eigenvalues --- 0.12362 0.12725 0.13245 0.13363 0.13587 Eigenvalues --- 0.13934 0.14222 0.14487 0.14801 0.15005 Eigenvalues --- 0.15321 0.15662 0.15933 0.15970 0.16066 Eigenvalues --- 0.16218 0.16322 0.16451 0.16592 0.16850 Eigenvalues --- 0.17298 0.18598 0.19293 0.19752 0.20036 Eigenvalues --- 0.20282 0.21878 0.22003 0.23315 0.27532 Eigenvalues --- 0.30709 0.32464 0.33555 0.33770 0.33838 Eigenvalues --- 0.33858 0.33994 0.34040 0.34069 0.34142 Eigenvalues --- 0.34233 0.34396 0.34527 0.34585 0.34666 Eigenvalues --- 0.34829 0.34910 0.35099 0.35127 0.35134 Eigenvalues --- 0.35159 0.35260 0.35840 0.41483 0.41634 Eigenvalues --- 0.45506 0.45753 0.46676 0.50304 0.62126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.93023333D-05 EMin= 3.37161938D-04 Quartic linear search produced a step of -0.01485. Iteration 1 RMS(Cart)= 0.01317596 RMS(Int)= 0.00006562 Iteration 2 RMS(Cart)= 0.00008462 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53233 -0.00014 0.00000 0.00011 0.00011 2.53244 R2 2.83776 0.00013 0.00000 0.00010 0.00010 2.83786 R3 2.06255 0.00000 0.00000 0.00005 0.00005 2.06260 R4 2.87419 -0.00023 -0.00002 0.00037 0.00035 2.87454 R5 2.06828 -0.00009 0.00000 -0.00040 -0.00040 2.06789 R6 2.09023 -0.00002 0.00000 -0.00010 -0.00010 2.09013 R7 2.93166 0.00007 0.00000 0.00026 0.00026 2.93192 R8 3.63982 -0.00003 -0.00003 0.00076 0.00073 3.64055 R9 2.07489 0.00001 0.00000 0.00000 0.00000 2.07489 R10 2.06664 0.00002 0.00001 -0.00003 -0.00001 2.06663 R11 2.07257 0.00001 0.00000 0.00013 0.00012 2.07270 R12 3.58296 -0.00003 0.00001 0.00011 0.00013 3.58309 R13 3.58978 -0.00015 -0.00002 -0.00017 -0.00019 3.58958 R14 3.59749 -0.00006 0.00000 -0.00051 -0.00051 3.59698 R15 2.07226 0.00000 0.00000 0.00002 0.00002 2.07228 R16 2.06817 0.00003 0.00000 -0.00006 -0.00006 2.06811 R17 2.07217 0.00000 0.00000 0.00008 0.00008 2.07225 R18 2.07288 0.00001 0.00000 -0.00002 -0.00002 2.07286 R19 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R20 2.06549 0.00011 0.00000 0.00009 0.00009 2.06558 R21 2.66167 0.00002 0.00000 -0.00004 -0.00004 2.66163 R22 2.65766 0.00001 0.00000 0.00003 0.00003 2.65770 R23 2.63664 -0.00001 0.00000 0.00004 0.00004 2.63668 R24 2.05751 0.00003 0.00000 0.00003 0.00003 2.05754 R25 2.63888 0.00003 0.00000 -0.00001 -0.00001 2.63887 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63610 0.00002 0.00000 0.00010 0.00010 2.63620 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63999 -0.00002 0.00000 -0.00009 -0.00009 2.63990 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R31 2.05471 0.00004 0.00000 0.00007 0.00007 2.05478 R32 2.07799 -0.00004 0.00000 -0.00006 -0.00007 2.07793 R33 2.07526 0.00000 0.00000 0.00009 0.00010 2.07535 R34 2.05671 0.00032 0.00001 0.00013 0.00013 2.05685 A1 2.30326 -0.00062 -0.00002 0.00021 0.00018 2.30344 A2 2.00657 0.00031 0.00002 0.00009 0.00011 2.00668 A3 1.97321 0.00031 0.00000 -0.00023 -0.00023 1.97297 A4 2.37720 -0.00124 -0.00006 -0.00195 -0.00202 2.37518 A5 1.98226 0.00060 0.00001 0.00053 0.00053 1.98279 A6 1.92197 0.00067 0.00003 0.00180 0.00183 1.92379 A7 1.83385 0.00007 -0.00006 0.00066 0.00061 1.83446 A8 1.88169 0.00032 0.00019 0.00024 0.00043 1.88213 A9 2.17629 -0.00075 -0.00008 -0.00337 -0.00344 2.17285 A10 1.86388 -0.00082 0.00044 -0.00292 -0.00249 1.86139 A11 1.76885 0.00077 -0.00049 0.00457 0.00408 1.77293 A12 1.91312 0.00032 0.00003 0.00084 0.00087 1.91399 A13 1.93343 0.00001 0.00001 -0.00018 -0.00016 1.93327 A14 1.95609 0.00002 -0.00002 -0.00024 -0.00026 1.95583 A15 1.93680 0.00004 0.00000 0.00096 0.00095 1.93776 A16 1.88058 -0.00003 -0.00001 -0.00006 -0.00007 1.88051 A17 1.86878 -0.00002 0.00001 -0.00011 -0.00010 1.86868 A18 1.88480 -0.00003 0.00001 -0.00040 -0.00038 1.88442 A19 1.97138 -0.00001 0.00006 -0.00112 -0.00106 1.97032 A20 1.96176 -0.00012 -0.00003 -0.00144 -0.00147 1.96029 A21 1.84880 0.00010 -0.00008 0.00252 0.00244 1.85124 A22 1.95652 -0.00002 -0.00001 0.00031 0.00030 1.95682 A23 1.88460 -0.00003 -0.00004 -0.00023 -0.00027 1.88433 A24 1.82989 0.00009 0.00009 0.00028 0.00037 1.83026 A25 1.93414 0.00002 -0.00002 0.00011 0.00009 1.93423 A26 1.96334 -0.00006 0.00004 0.00006 0.00010 1.96343 A27 1.93828 0.00002 0.00000 -0.00003 -0.00004 1.93824 A28 1.87764 0.00002 -0.00001 0.00012 0.00011 1.87775 A29 1.87684 0.00000 0.00000 -0.00008 -0.00008 1.87676 A30 1.86980 0.00001 0.00000 -0.00018 -0.00019 1.86962 A31 1.91216 0.00005 0.00003 0.00113 0.00117 1.91332 A32 1.92239 0.00003 0.00002 -0.00025 -0.00022 1.92217 A33 2.00104 -0.00020 -0.00008 -0.00101 -0.00109 1.99995 A34 1.86658 0.00000 0.00001 0.00018 0.00020 1.86677 A35 1.88259 0.00006 0.00001 0.00018 0.00019 1.88278 A36 1.87390 0.00007 0.00001 -0.00019 -0.00018 1.87373 A37 2.10365 0.00000 -0.00001 -0.00018 -0.00019 2.10346 A38 2.13549 -0.00003 0.00001 0.00006 0.00007 2.13556 A39 2.04398 0.00003 0.00000 0.00012 0.00012 2.04410 A40 2.12396 -0.00001 0.00000 -0.00003 -0.00002 2.12393 A41 2.09191 0.00002 0.00000 0.00006 0.00006 2.09197 A42 2.06732 -0.00001 0.00000 -0.00003 -0.00003 2.06729 A43 2.09395 -0.00001 0.00000 -0.00006 -0.00006 2.09389 A44 2.09370 -0.00001 0.00000 -0.00009 -0.00009 2.09361 A45 2.09553 0.00002 0.00000 0.00015 0.00015 2.09569 A46 2.08652 0.00001 0.00000 0.00004 0.00004 2.08655 A47 2.09788 0.00000 0.00000 0.00005 0.00005 2.09793 A48 2.09879 -0.00001 0.00000 -0.00009 -0.00009 2.09870 A49 2.09526 0.00000 0.00000 0.00004 0.00004 2.09530 A50 2.09568 0.00000 0.00000 -0.00003 -0.00003 2.09565 A51 2.09224 -0.00001 0.00000 0.00000 0.00000 2.09224 A52 2.12270 -0.00002 0.00000 -0.00011 -0.00011 2.12259 A53 2.09060 0.00002 0.00000 0.00003 0.00004 2.09064 A54 2.06988 0.00000 0.00000 0.00007 0.00007 2.06995 A55 1.93668 -0.00004 -0.00001 -0.00108 -0.00109 1.93559 A56 1.92228 0.00003 0.00000 0.00036 0.00036 1.92264 A57 1.98416 0.00003 0.00001 0.00100 0.00101 1.98517 A58 1.85620 0.00001 0.00000 -0.00021 -0.00021 1.85599 A59 1.88016 -0.00004 0.00000 -0.00038 -0.00038 1.87978 A60 1.87891 0.00001 0.00000 0.00025 0.00025 1.87916 D1 -0.08850 0.00060 -0.00017 0.01049 0.01032 -0.07818 D2 3.12526 -0.00030 0.00026 0.00255 0.00281 3.12807 D3 3.07319 0.00056 -0.00014 0.00640 0.00625 3.07944 D4 0.00376 -0.00034 0.00030 -0.00155 -0.00125 0.00251 D5 1.96743 -0.00001 0.00032 0.00373 0.00406 1.97149 D6 -2.26512 -0.00001 0.00031 0.00304 0.00335 -2.26177 D7 -0.15499 0.00004 0.00032 0.00432 0.00464 -0.15035 D8 -1.19396 0.00003 0.00029 0.00777 0.00806 -1.18589 D9 0.85667 0.00003 0.00028 0.00708 0.00736 0.86403 D10 2.96681 0.00009 0.00028 0.00836 0.00865 2.97545 D11 -1.83260 -0.00154 0.00000 0.00000 0.00000 -1.83260 D12 2.46740 -0.00077 -0.00056 0.00291 0.00235 2.46976 D13 0.18740 -0.00090 -0.00076 0.00472 0.00396 0.19136 D14 1.23856 -0.00066 -0.00043 0.00772 0.00730 1.24586 D15 -0.74462 0.00010 -0.00098 0.01063 0.00965 -0.73497 D16 -3.02463 -0.00002 -0.00119 0.01244 0.01125 -3.01337 D17 0.87399 0.00010 0.00010 -0.00280 -0.00270 0.87130 D18 2.97501 0.00009 0.00009 -0.00317 -0.00308 2.97193 D19 -1.19941 0.00009 0.00009 -0.00317 -0.00308 -1.20249 D20 -1.08904 0.00026 -0.00014 -0.00229 -0.00242 -1.09146 D21 1.01198 0.00025 -0.00015 -0.00265 -0.00280 1.00918 D22 3.12074 0.00025 -0.00015 -0.00266 -0.00281 3.11794 D23 -2.99162 -0.00037 0.00020 -0.00650 -0.00630 -2.99791 D24 -0.89060 -0.00038 0.00019 -0.00687 -0.00668 -0.89728 D25 1.21817 -0.00038 0.00019 -0.00687 -0.00668 1.21148 D26 1.07137 -0.00011 0.00117 -0.01395 -0.01277 1.05860 D27 -1.16368 0.00003 0.00116 -0.01218 -0.01102 -1.17470 D28 3.13084 -0.00008 0.00111 -0.01325 -0.01214 3.11870 D29 3.12183 0.00023 0.00063 -0.01099 -0.01036 3.11146 D30 0.88678 0.00037 0.00061 -0.00922 -0.00862 0.87816 D31 -1.10189 0.00026 0.00057 -0.01030 -0.00973 -1.11162 D32 -1.19607 -0.00022 0.00090 -0.01182 -0.01092 -1.20699 D33 2.85206 -0.00008 0.00088 -0.01005 -0.00917 2.84289 D34 0.86340 -0.00019 0.00084 -0.01113 -0.01029 0.85311 D35 3.05529 0.00010 -0.00006 -0.00145 -0.00150 3.05378 D36 -1.12520 0.00010 -0.00006 -0.00118 -0.00124 -1.12643 D37 0.97037 0.00008 -0.00004 -0.00140 -0.00143 0.96894 D38 -0.99011 -0.00008 -0.00005 -0.00412 -0.00417 -0.99428 D39 1.11259 -0.00009 -0.00005 -0.00385 -0.00390 1.10869 D40 -3.07503 -0.00010 -0.00003 -0.00407 -0.00410 -3.07913 D41 1.01688 0.00000 0.00003 -0.00375 -0.00372 1.01315 D42 3.11958 0.00000 0.00003 -0.00348 -0.00346 3.11612 D43 -1.06804 -0.00002 0.00004 -0.00370 -0.00365 -1.07169 D44 -3.09543 -0.00010 0.00014 -0.00668 -0.00654 -3.10197 D45 -1.04684 -0.00005 0.00019 -0.00592 -0.00574 -1.05258 D46 1.06866 -0.00008 0.00016 -0.00706 -0.00691 1.06176 D47 0.94489 0.00002 0.00008 -0.00418 -0.00410 0.94079 D48 2.99348 0.00007 0.00013 -0.00343 -0.00330 2.99019 D49 -1.17420 0.00005 0.00010 -0.00457 -0.00446 -1.17867 D50 -1.09523 0.00001 0.00008 -0.00423 -0.00415 -1.09937 D51 0.95336 0.00006 0.00013 -0.00348 -0.00334 0.95002 D52 3.06886 0.00004 0.00010 -0.00462 -0.00451 3.06435 D53 1.13222 -0.00001 0.00007 0.00782 0.00789 1.14010 D54 -2.02238 -0.00002 0.00007 0.00799 0.00807 -2.01432 D55 -3.03454 0.00002 0.00008 0.00777 0.00785 -3.02669 D56 0.09405 0.00001 0.00009 0.00794 0.00803 0.10208 D57 -0.94566 0.00003 0.00009 0.00817 0.00826 -0.93740 D58 2.18293 0.00002 0.00010 0.00834 0.00844 2.19137 D59 3.13148 0.00000 0.00001 0.00049 0.00049 3.13197 D60 -0.00853 -0.00001 0.00002 0.00017 0.00019 -0.00834 D61 0.00223 0.00001 0.00000 0.00033 0.00033 0.00255 D62 -3.13778 0.00000 0.00001 0.00001 0.00002 -3.13776 D63 -3.12826 0.00000 -0.00001 -0.00035 -0.00037 -3.12862 D64 0.01185 0.00000 -0.00002 -0.00069 -0.00071 0.01114 D65 0.00075 0.00000 -0.00001 -0.00019 -0.00020 0.00055 D66 3.14086 -0.00001 -0.00001 -0.00053 -0.00054 3.14031 D67 -0.00380 0.00000 0.00001 -0.00013 -0.00013 -0.00392 D68 3.14119 -0.00001 0.00000 -0.00018 -0.00018 3.14101 D69 3.13623 0.00001 0.00000 0.00018 0.00017 3.13641 D70 -0.00196 0.00000 0.00000 0.00013 0.00012 -0.00184 D71 0.00233 -0.00001 -0.00001 -0.00021 -0.00021 0.00211 D72 -3.13825 0.00000 0.00000 0.00004 0.00004 -3.13821 D73 3.14052 0.00000 -0.00001 -0.00016 -0.00016 3.14036 D74 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D75 0.00059 0.00001 0.00000 0.00034 0.00034 0.00093 D76 -3.14083 0.00001 0.00000 0.00031 0.00031 -3.14052 D77 3.14117 0.00000 0.00000 0.00009 0.00009 3.14125 D78 -0.00025 0.00000 0.00000 0.00006 0.00006 -0.00019 D79 -0.00215 0.00000 0.00000 -0.00014 -0.00013 -0.00229 D80 3.14091 0.00000 0.00001 0.00020 0.00021 3.14112 D81 3.13927 0.00000 0.00000 -0.00011 -0.00011 3.13916 D82 -0.00086 0.00000 0.00001 0.00023 0.00024 -0.00062 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.061768 0.001800 NO RMS Displacement 0.013167 0.001200 NO Predicted change in Energy=-9.768530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229215 0.151670 -0.154721 2 6 0 1.430378 -0.049851 0.404285 3 6 0 2.125877 0.373001 1.689334 4 1 0 2.844971 1.155863 1.383758 5 6 0 2.966020 -0.830134 2.193108 6 1 0 3.589633 -1.235020 1.385181 7 1 0 3.628190 -0.552087 3.017854 8 1 0 2.318411 -1.644956 2.539073 9 14 0 1.244714 1.217717 3.179770 10 6 0 -0.123620 0.142969 3.933249 11 1 0 -0.540970 0.615593 4.830460 12 1 0 -0.949681 -0.032144 3.237073 13 1 0 0.264314 -0.839571 4.227568 14 6 0 0.631193 2.965456 2.758825 15 1 0 0.174427 3.419400 3.646805 16 1 0 1.476109 3.603295 2.472209 17 1 0 -0.099428 3.007758 1.946924 18 6 0 2.585014 1.476935 4.506226 19 6 0 3.662227 2.353817 4.272802 20 6 0 4.651924 2.570764 5.232079 21 6 0 4.586684 1.913845 6.462614 22 6 0 3.529535 1.041205 6.721480 23 6 0 2.545425 0.827800 5.753222 24 1 0 1.732284 0.142390 5.979784 25 1 0 3.469848 0.526002 7.677162 26 1 0 5.354038 2.082494 7.213922 27 1 0 5.471519 3.253633 5.021741 28 1 0 3.734924 2.882649 3.323832 29 6 0 -1.004092 0.851443 0.339721 30 1 0 -1.202993 1.758661 -0.248915 31 1 0 -1.882261 0.203772 0.215431 32 1 0 -0.953098 1.141356 1.387597 33 1 0 0.106075 -0.278896 -1.150101 34 1 0 2.117779 -0.620184 -0.227890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340109 0.000000 3 C 2.654591 1.521142 0.000000 4 H 3.196482 2.100996 1.106049 0.000000 5 C 3.737157 2.483329 1.551503 2.147995 0.000000 6 H 3.947989 2.651257 2.195637 2.504165 1.097985 7 H 4.702503 3.451573 2.208550 2.490139 1.093611 8 H 3.853457 2.808964 2.198016 3.075159 1.096824 9 Si 3.645068 3.056880 1.926498 2.406305 2.851331 10 C 4.103177 3.860787 3.185641 4.042077 3.677077 11 H 5.065613 4.890813 4.127663 4.861711 4.620036 12 H 3.595532 3.699957 3.466799 4.386971 4.130298 13 H 4.493133 4.074414 3.373185 4.327678 3.382060 14 C 4.070347 3.908278 3.177848 3.172735 4.491989 15 H 5.013248 4.911929 4.113441 4.168547 5.288172 16 H 4.513227 4.198080 3.386723 3.008061 4.685406 17 H 3.561201 3.750868 3.458364 3.523656 4.918027 18 C 5.388000 4.526608 3.060124 3.149678 3.289111 19 C 6.019799 5.071902 3.599765 3.232580 3.866184 20 C 7.377668 6.368169 4.874640 4.480692 4.862482 21 C 8.116767 7.107863 5.586946 5.422442 5.327725 22 C 7.678901 6.745651 5.266806 5.382662 4.932101 23 C 6.381674 5.533961 4.110723 4.391989 3.949691 24 H 6.315968 5.586975 4.314633 4.836181 4.099613 25 H 8.484115 7.575340 6.138709 6.355637 5.671666 26 H 9.180893 8.143289 6.623025 6.414427 6.276513 27 H 7.993728 6.968840 5.531392 4.953213 5.563798 28 H 5.643454 4.736480 3.399845 2.745486 3.956578 29 C 1.501732 2.596756 3.441957 3.999746 4.693030 30 H 2.154649 3.260680 4.093683 4.406245 5.481424 31 H 2.144308 3.327697 4.273898 4.961672 5.337228 32 H 2.180845 2.840217 3.187711 3.798098 4.460393 33 H 1.091482 2.054838 3.544992 3.997565 4.433982 34 H 2.041516 1.094279 2.159220 2.506104 2.573873 6 7 8 9 10 6 H 0.000000 7 H 1.770171 0.000000 8 H 1.765083 1.771754 0.000000 9 Si 3.838634 2.973109 3.123814 0.000000 10 C 4.709538 3.923917 3.332254 1.896089 0.000000 11 H 5.688286 4.693710 4.305415 2.505194 1.096605 12 H 5.047948 4.612515 3.710632 2.526025 1.094395 13 H 4.392412 3.586323 2.778304 2.508286 1.096586 14 C 5.318201 4.628412 4.914356 1.899525 3.148881 15 H 6.200177 5.300637 5.609941 2.492196 3.302406 16 H 5.390538 4.711303 5.315833 2.499033 4.082601 17 H 5.650300 5.264458 5.276773 2.555557 3.486128 18 C 4.254983 2.724040 3.699590 1.903440 3.073185 19 C 4.606883 3.165490 4.560903 2.886142 4.397248 20 C 5.514624 3.962704 5.519950 4.201404 5.512438 21 C 6.057209 4.343489 5.762317 4.736077 5.632110 22 C 5.801801 4.033008 5.116132 4.218445 4.682585 23 C 4.942203 3.249416 4.061626 2.909732 3.302287 24 H 5.143673 3.584660 3.921306 3.038772 2.762732 25 H 6.534872 4.785028 5.695508 5.065198 5.203519 26 H 6.934929 5.246575 6.705455 5.823124 6.673029 27 H 6.075695 4.679416 6.332606 5.040208 6.493584 28 H 4.553534 3.449989 4.808488 2.998983 4.771331 29 C 5.152535 5.531756 4.701934 3.641038 3.767042 30 H 5.882318 6.273091 5.635404 4.247325 4.611508 31 H 5.777548 6.228159 5.144197 4.426439 4.113233 32 H 5.126750 5.149144 4.448843 2.836915 2.857473 33 H 4.413277 5.463678 4.513376 4.720607 5.105994 34 H 2.268563 3.580619 2.957448 3.968913 4.787625 11 12 13 14 15 11 H 0.000000 12 H 1.767905 0.000000 13 H 1.769029 1.762612 0.000000 14 C 3.344771 3.422498 4.095124 0.000000 15 H 3.126366 3.653034 4.299325 1.096908 0.000000 16 H 4.307704 4.436878 4.928365 1.096754 1.762914 17 H 3.772557 3.410047 4.487269 1.093060 1.770323 18 C 3.258652 4.047485 3.290820 3.014386 3.212896 19 C 4.582497 5.294832 4.663216 3.442876 3.700282 20 C 5.563285 6.491006 5.647172 4.736987 4.825065 21 C 5.535542 6.696441 5.591029 5.519950 5.446420 22 C 4.508450 5.775512 4.518693 5.273117 5.134801 23 C 3.228368 4.391614 3.211108 4.147321 4.095731 24 H 2.590860 3.840034 2.487859 4.422294 4.313757 25 H 4.919187 6.289527 4.903053 6.180529 5.956117 26 H 6.525628 7.747509 6.584988 6.552311 6.429620 27 H 6.568552 7.430557 6.670833 5.350943 5.475136 28 H 5.068801 5.518067 5.168829 3.155825 3.615183 29 C 4.520712 3.029577 4.425352 3.604896 4.349726 30 H 5.248326 3.927247 5.379842 3.723855 4.453310 31 H 4.823603 3.171070 4.668361 4.518098 5.132695 32 H 3.507076 2.190360 3.670368 2.778055 3.400708 33 H 6.081602 4.519160 5.409133 5.106983 6.057423 34 H 5.846623 4.664877 4.830587 4.897675 5.925210 16 17 18 19 20 16 H 0.000000 17 H 1.764343 0.000000 18 C 3.144567 4.012440 0.000000 19 C 3.095552 4.470727 1.408474 0.000000 20 C 4.332298 5.792975 2.448559 1.395270 0.000000 21 C 5.334159 6.599072 2.832848 2.417328 1.396430 22 C 5.370025 6.311346 2.447311 2.781471 2.411975 23 C 4.428527 5.122047 1.406393 2.401587 2.783317 24 H 4.934224 5.275364 2.163222 3.395421 3.870447 25 H 6.366809 7.192668 3.426666 3.868796 3.399527 26 H 6.311499 7.637911 3.919925 3.403826 2.158489 27 H 4.752439 6.367921 3.428458 2.155021 1.087331 28 H 2.519293 4.076001 2.167114 1.088803 2.139993 29 C 4.274528 2.837465 5.534680 6.284965 7.673444 30 H 4.240846 2.756774 6.086028 6.668621 8.061071 31 H 5.284738 3.746851 6.323639 7.199049 8.571172 32 H 3.624716 2.127217 4.728287 5.576351 6.945467 33 H 5.483569 4.520607 6.420446 6.998948 8.337718 34 H 5.053716 4.775750 5.198853 5.611259 6.812878 21 22 23 24 25 21 C 0.000000 22 C 1.395018 0.000000 23 C 2.418567 1.396975 0.000000 24 H 3.393933 2.141984 1.087344 0.000000 25 H 2.156051 1.087348 2.155733 2.459142 0.000000 26 H 1.087078 2.157682 3.405321 4.290012 2.487455 27 H 2.157332 3.399302 3.870627 4.957778 4.300921 28 H 3.393528 3.870027 3.396947 4.309718 4.957371 29 C 8.359144 7.830493 6.473455 6.308789 8.600005 30 H 8.865048 8.455647 7.137422 7.072827 9.283188 31 H 9.154174 8.503970 7.117650 6.804151 9.188380 32 H 7.552597 6.968094 5.603272 5.412706 7.713607 33 H 9.101506 8.684730 7.404801 7.325115 9.480686 34 H 7.568331 7.283338 6.168731 6.266207 8.101338 26 27 28 29 30 26 H 0.000000 27 H 2.488177 0.000000 28 H 4.288891 2.456886 0.000000 29 C 9.444360 8.344182 5.957263 0.000000 30 H 9.939490 8.635037 6.197652 1.099591 0.000000 31 H 10.240728 9.299482 6.956386 1.098229 1.759177 32 H 8.637811 7.677527 5.362709 1.088436 1.766829 33 H 10.152545 8.908333 6.571148 2.174789 2.584073 34 H 8.553269 7.335711 5.244018 3.497706 4.084957 31 32 33 34 31 H 0.000000 32 H 1.765328 0.000000 33 H 2.459904 3.094975 0.000000 34 H 4.108012 3.891415 2.239176 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2007056 0.3343863 0.3211374 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7614126602 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001054 0.000153 -0.001040 Rot= 1.000000 -0.000084 0.000098 -0.000045 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) = -796.927394742 A.U. after 10 cycles NFock= 10 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 -0.000756508 -0.001836949 0.001032385 2 6 0.001485408 0.002731652 -0.001724104 3 6 -0.002018174 0.000370933 0.000957950 4 1 0.001308332 -0.001301151 -0.000293015 5 6 -0.000032117 -0.000006750 0.000032004 6 1 -0.000001308 -0.000010011 0.000001410 7 1 0.000005469 0.000004971 0.000006707 8 1 0.000006924 -0.000003479 0.000009938 9 14 -0.000024455 0.000006561 0.000008042 10 6 -0.000020567 -0.000024439 -0.000002072 11 1 0.000013071 0.000013415 0.000004534 12 1 0.000003367 0.000014440 -0.000012689 13 1 -0.000009506 0.000007933 0.000004455 14 6 0.000030714 -0.000005184 -0.000021112 15 1 -0.000002485 0.000000061 0.000001249 16 1 -0.000007836 -0.000001238 -0.000004475 17 1 -0.000016118 -0.000003452 -0.000005325 18 6 0.000001079 -0.000022772 -0.000002216 19 6 0.000033944 0.000020109 0.000013157 20 6 -0.000005346 0.000001206 -0.000024730 21 6 -0.000007324 -0.000028950 0.000010768 22 6 0.000023696 0.000015498 0.000006830 23 6 -0.000007699 -0.000001972 -0.000025985 24 1 -0.000002390 -0.000001939 0.000004967 25 1 0.000002708 -0.000000965 -0.000001596 26 1 0.000009946 -0.000003210 -0.000008016 27 1 0.000009382 -0.000007908 -0.000002498 28 1 0.000016524 -0.000011589 -0.000009333 29 6 -0.000025938 0.000030557 -0.000000134 30 1 0.000013962 -0.000005101 0.000005505 31 1 -0.000010531 0.000008412 0.000010128 32 1 0.000003996 0.000035888 0.000017981 33 1 -0.000015154 0.000001746 0.000008647 34 1 -0.000005067 0.000013678 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731652 RMS 0.000507685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001452667 RMS 0.000177614 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= -1.10D-05 DEPred=-9.77D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.2561D+00 1.5463D-01 Trust test= 1.13D+00 RLast= 5.15D-02 DXMaxT set to 7.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00069 0.00177 0.00208 0.00281 Eigenvalues --- 0.00404 0.01266 0.01610 0.01998 0.02009 Eigenvalues --- 0.02063 0.02138 0.02164 0.02239 0.02283 Eigenvalues --- 0.02383 0.02399 0.02508 0.02819 0.02924 Eigenvalues --- 0.03294 0.03445 0.03819 0.04451 0.04734 Eigenvalues --- 0.05021 0.05164 0.05364 0.05432 0.06060 Eigenvalues --- 0.06777 0.06964 0.07791 0.10007 0.11340 Eigenvalues --- 0.12321 0.12718 0.13230 0.13358 0.13582 Eigenvalues --- 0.13952 0.14168 0.14487 0.14785 0.15004 Eigenvalues --- 0.15316 0.15653 0.15934 0.15971 0.16066 Eigenvalues --- 0.16236 0.16331 0.16454 0.16592 0.16879 Eigenvalues --- 0.17303 0.18593 0.19430 0.19745 0.20047 Eigenvalues --- 0.20281 0.21878 0.22002 0.23310 0.27537 Eigenvalues --- 0.30558 0.32462 0.33555 0.33758 0.33847 Eigenvalues --- 0.33858 0.33991 0.34037 0.34070 0.34129 Eigenvalues --- 0.34231 0.34392 0.34533 0.34574 0.34663 Eigenvalues --- 0.34829 0.34878 0.35098 0.35127 0.35134 Eigenvalues --- 0.35159 0.35259 0.35818 0.41487 0.41634 Eigenvalues --- 0.45506 0.45750 0.46675 0.48517 0.61543 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.97591897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15788 -0.15788 Iteration 1 RMS(Cart)= 0.00453267 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53244 -0.00002 0.00002 -0.00002 0.00000 2.53244 R2 2.83786 0.00004 0.00002 0.00005 0.00007 2.83793 R3 2.06260 0.00000 0.00001 0.00000 0.00001 2.06261 R4 2.87454 -0.00003 0.00006 -0.00003 0.00003 2.87457 R5 2.06789 -0.00001 -0.00006 0.00001 -0.00005 2.06784 R6 2.09013 0.00001 -0.00002 0.00001 0.00000 2.09012 R7 2.93192 0.00002 0.00004 0.00006 0.00010 2.93201 R8 3.64055 -0.00004 0.00011 -0.00016 -0.00005 3.64051 R9 2.07489 0.00000 0.00000 0.00002 0.00002 2.07491 R10 2.06663 0.00001 0.00000 0.00002 0.00002 2.06664 R11 2.07270 0.00000 0.00002 -0.00002 0.00000 2.07270 R12 3.58309 0.00001 0.00002 0.00005 0.00007 3.58315 R13 3.58958 -0.00001 -0.00003 0.00009 0.00006 3.58964 R14 3.59698 0.00001 -0.00008 0.00011 0.00003 3.59701 R15 2.07228 0.00000 0.00000 0.00000 0.00001 2.07229 R16 2.06811 0.00000 -0.00001 -0.00002 -0.00003 2.06808 R17 2.07225 0.00000 0.00001 -0.00004 -0.00002 2.07222 R18 2.07286 0.00000 0.00000 0.00002 0.00001 2.07287 R19 2.07256 -0.00001 0.00000 -0.00004 -0.00003 2.07253 R20 2.06558 0.00002 0.00001 0.00003 0.00005 2.06563 R21 2.66163 0.00003 -0.00001 0.00008 0.00008 2.66171 R22 2.65770 -0.00001 0.00001 -0.00003 -0.00002 2.65767 R23 2.63668 -0.00001 0.00001 -0.00004 -0.00004 2.63664 R24 2.05754 0.00000 0.00001 0.00003 0.00003 2.05757 R25 2.63887 0.00001 0.00000 0.00004 0.00004 2.63891 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63620 -0.00002 0.00002 -0.00008 -0.00006 2.63614 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63990 0.00001 -0.00001 0.00006 0.00005 2.63995 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05478 0.00001 0.00001 -0.00001 0.00000 2.05478 R32 2.07793 -0.00001 -0.00001 -0.00003 -0.00004 2.07788 R33 2.07535 0.00000 0.00002 0.00003 0.00004 2.07539 R34 2.05685 0.00002 0.00002 -0.00007 -0.00005 2.05680 A1 2.30344 -0.00005 0.00003 0.00033 0.00036 2.30380 A2 2.00668 0.00003 0.00002 -0.00008 -0.00006 2.00662 A3 1.97297 0.00002 -0.00004 -0.00024 -0.00027 1.97270 A4 2.37518 -0.00011 -0.00032 0.00020 -0.00012 2.37506 A5 1.98279 0.00010 0.00008 -0.00009 -0.00001 1.98278 A6 1.92379 0.00005 0.00029 -0.00007 0.00022 1.92401 A7 1.83446 -0.00001 0.00010 0.00017 0.00027 1.83473 A8 1.88213 -0.00005 0.00007 0.00024 0.00031 1.88244 A9 2.17285 0.00003 -0.00054 -0.00030 -0.00084 2.17201 A10 1.86139 -0.00055 -0.00039 0.00037 -0.00003 1.86137 A11 1.77293 0.00049 0.00064 0.00033 0.00098 1.77391 A12 1.91399 0.00000 0.00014 -0.00064 -0.00050 1.91348 A13 1.93327 0.00001 -0.00003 0.00009 0.00007 1.93333 A14 1.95583 -0.00002 -0.00004 -0.00021 -0.00025 1.95557 A15 1.93776 0.00002 0.00015 0.00011 0.00026 1.93801 A16 1.88051 0.00000 -0.00001 0.00000 -0.00001 1.88050 A17 1.86868 -0.00001 -0.00002 0.00003 0.00001 1.86870 A18 1.88442 -0.00001 -0.00006 -0.00002 -0.00008 1.88434 A19 1.97032 0.00000 -0.00017 -0.00030 -0.00047 1.96986 A20 1.96029 -0.00001 -0.00023 0.00013 -0.00011 1.96019 A21 1.85124 -0.00001 0.00039 -0.00010 0.00029 1.85153 A22 1.95682 -0.00001 0.00005 -0.00003 0.00002 1.95684 A23 1.88433 0.00000 -0.00004 0.00020 0.00015 1.88448 A24 1.83026 0.00003 0.00006 0.00014 0.00020 1.83045 A25 1.93423 -0.00001 0.00001 -0.00003 -0.00002 1.93421 A26 1.96343 -0.00002 0.00002 -0.00027 -0.00025 1.96318 A27 1.93824 0.00001 -0.00001 0.00006 0.00005 1.93829 A28 1.87775 0.00002 0.00002 0.00008 0.00010 1.87784 A29 1.87676 0.00000 -0.00001 0.00003 0.00001 1.87677 A30 1.86962 0.00001 -0.00003 0.00016 0.00013 1.86975 A31 1.91332 0.00000 0.00018 -0.00013 0.00005 1.91338 A32 1.92217 0.00002 -0.00004 0.00000 -0.00004 1.92213 A33 1.99995 -0.00001 -0.00017 0.00022 0.00005 2.00000 A34 1.86677 0.00000 0.00003 -0.00002 0.00001 1.86678 A35 1.88278 0.00000 0.00003 -0.00013 -0.00010 1.88268 A36 1.87373 0.00000 -0.00003 0.00005 0.00003 1.87375 A37 2.10346 0.00004 -0.00003 0.00023 0.00020 2.10366 A38 2.13556 -0.00003 0.00001 -0.00020 -0.00019 2.13537 A39 2.04410 0.00000 0.00002 -0.00004 -0.00002 2.04408 A40 2.12393 0.00000 0.00000 -0.00001 -0.00001 2.12392 A41 2.09197 0.00001 0.00001 0.00004 0.00005 2.09201 A42 2.06729 0.00000 -0.00001 -0.00003 -0.00003 2.06726 A43 2.09389 0.00000 -0.00001 0.00003 0.00002 2.09391 A44 2.09361 0.00000 -0.00001 0.00004 0.00002 2.09363 A45 2.09569 -0.00001 0.00002 -0.00006 -0.00004 2.09565 A46 2.08655 0.00000 0.00001 -0.00001 0.00000 2.08655 A47 2.09793 -0.00001 0.00001 -0.00005 -0.00004 2.09789 A48 2.09870 0.00000 -0.00001 0.00006 0.00005 2.09874 A49 2.09530 0.00000 0.00001 -0.00001 0.00000 2.09530 A50 2.09565 0.00000 -0.00001 0.00002 0.00001 2.09566 A51 2.09224 0.00000 0.00000 -0.00001 -0.00001 2.09223 A52 2.12259 0.00000 -0.00002 0.00003 0.00002 2.12261 A53 2.09064 0.00000 0.00001 0.00001 0.00002 2.09066 A54 2.06995 0.00000 0.00001 -0.00005 -0.00004 2.06992 A55 1.93559 -0.00003 -0.00017 -0.00048 -0.00065 1.93493 A56 1.92264 0.00002 0.00006 0.00026 0.00032 1.92296 A57 1.98517 0.00001 0.00016 0.00017 0.00033 1.98550 A58 1.85599 0.00001 -0.00003 0.00006 0.00002 1.85601 A59 1.87978 -0.00001 -0.00006 -0.00010 -0.00016 1.87962 A60 1.87916 0.00000 0.00004 0.00009 0.00013 1.87929 D1 -0.07818 0.00043 0.00163 0.00251 0.00413 -0.07404 D2 3.12807 -0.00034 0.00044 0.00169 0.00213 3.13020 D3 3.07944 0.00041 0.00099 0.00103 0.00201 3.08146 D4 0.00251 -0.00036 -0.00020 0.00021 0.00001 0.00252 D5 1.97149 -0.00001 0.00064 0.00131 0.00195 1.97344 D6 -2.26177 -0.00001 0.00053 0.00124 0.00177 -2.26000 D7 -0.15035 0.00001 0.00073 0.00167 0.00241 -0.14794 D8 -1.18589 0.00001 0.00127 0.00277 0.00404 -1.18186 D9 0.86403 0.00001 0.00116 0.00270 0.00386 0.86789 D10 2.97545 0.00003 0.00136 0.00313 0.00450 2.97995 D11 -1.83260 -0.00145 0.00000 0.00000 0.00000 -1.83260 D12 2.46976 -0.00080 0.00037 -0.00060 -0.00023 2.46953 D13 0.19136 -0.00077 0.00062 0.00042 0.00105 0.19240 D14 1.24586 -0.00070 0.00115 0.00080 0.00195 1.24781 D15 -0.73497 -0.00005 0.00152 0.00019 0.00172 -0.73325 D16 -3.01337 -0.00001 0.00178 0.00122 0.00300 -3.01038 D17 0.87130 -0.00009 -0.00043 -0.00015 -0.00057 0.87072 D18 2.97193 -0.00010 -0.00049 -0.00022 -0.00071 2.97123 D19 -1.20249 -0.00010 -0.00049 -0.00031 -0.00080 -1.20329 D20 -1.09146 0.00020 -0.00038 -0.00063 -0.00101 -1.09247 D21 1.00918 0.00019 -0.00044 -0.00070 -0.00115 1.00803 D22 3.11794 0.00019 -0.00044 -0.00079 -0.00124 3.11670 D23 -2.99791 -0.00010 -0.00099 -0.00090 -0.00190 -2.99981 D24 -0.89728 -0.00011 -0.00105 -0.00098 -0.00203 -0.89931 D25 1.21148 -0.00011 -0.00106 -0.00107 -0.00213 1.20936 D26 1.05860 -0.00017 -0.00202 -0.00204 -0.00405 1.05455 D27 -1.17470 -0.00015 -0.00174 -0.00185 -0.00359 -1.17829 D28 3.11870 -0.00017 -0.00192 -0.00202 -0.00394 3.11477 D29 3.11146 0.00027 -0.00164 -0.00168 -0.00332 3.10814 D30 0.87816 0.00029 -0.00136 -0.00150 -0.00286 0.87530 D31 -1.11162 0.00027 -0.00154 -0.00167 -0.00321 -1.11483 D32 -1.20699 -0.00012 -0.00172 -0.00135 -0.00308 -1.21007 D33 2.84289 -0.00009 -0.00145 -0.00117 -0.00261 2.84027 D34 0.85311 -0.00012 -0.00162 -0.00134 -0.00296 0.85015 D35 3.05378 0.00001 -0.00024 0.00191 0.00167 3.05545 D36 -1.12643 0.00000 -0.00020 0.00180 0.00160 -1.12483 D37 0.96894 0.00000 -0.00023 0.00186 0.00163 0.97057 D38 -0.99428 -0.00002 -0.00066 0.00180 0.00115 -0.99314 D39 1.10869 -0.00002 -0.00062 0.00170 0.00108 1.10977 D40 -3.07913 -0.00002 -0.00065 0.00176 0.00111 -3.07802 D41 1.01315 0.00001 -0.00059 0.00207 0.00149 1.01464 D42 3.11612 0.00001 -0.00055 0.00197 0.00142 3.11754 D43 -1.07169 0.00001 -0.00058 0.00202 0.00145 -1.07024 D44 -3.10197 -0.00001 -0.00103 -0.00133 -0.00236 -3.10433 D45 -1.05258 0.00000 -0.00091 -0.00144 -0.00234 -1.05492 D46 1.06176 0.00000 -0.00109 -0.00121 -0.00230 1.05945 D47 0.94079 0.00000 -0.00065 -0.00100 -0.00165 0.93915 D48 2.99019 0.00001 -0.00052 -0.00111 -0.00163 2.98856 D49 -1.17867 0.00002 -0.00070 -0.00088 -0.00159 -1.18026 D50 -1.09937 -0.00001 -0.00065 -0.00130 -0.00195 -1.10133 D51 0.95002 0.00000 -0.00053 -0.00141 -0.00194 0.94808 D52 3.06435 0.00000 -0.00071 -0.00119 -0.00190 3.06245 D53 1.14010 -0.00001 0.00125 -0.00531 -0.00406 1.13604 D54 -2.01432 0.00000 0.00127 -0.00563 -0.00436 -2.01867 D55 -3.02669 -0.00001 0.00124 -0.00561 -0.00437 -3.03105 D56 0.10208 0.00000 0.00127 -0.00593 -0.00466 0.09742 D57 -0.93740 -0.00001 0.00130 -0.00547 -0.00417 -0.94156 D58 2.19137 0.00000 0.00133 -0.00580 -0.00446 2.18690 D59 3.13197 0.00000 0.00008 -0.00038 -0.00030 3.13167 D60 -0.00834 -0.00001 0.00003 -0.00063 -0.00060 -0.00895 D61 0.00255 0.00000 0.00005 -0.00007 -0.00002 0.00254 D62 -3.13776 -0.00001 0.00000 -0.00033 -0.00032 -3.13808 D63 -3.12862 0.00000 -0.00006 0.00039 0.00033 -3.12829 D64 0.01114 0.00000 -0.00011 0.00050 0.00039 0.01153 D65 0.00055 0.00000 -0.00003 0.00008 0.00005 0.00060 D66 3.14031 0.00000 -0.00009 0.00019 0.00011 3.14042 D67 -0.00392 0.00000 -0.00002 0.00002 0.00000 -0.00392 D68 3.14101 0.00000 -0.00003 -0.00004 -0.00007 3.14094 D69 3.13641 0.00001 0.00003 0.00028 0.00030 3.13671 D70 -0.00184 0.00000 0.00002 0.00021 0.00023 -0.00161 D71 0.00211 0.00000 -0.00003 0.00002 -0.00002 0.00210 D72 -3.13821 0.00000 0.00001 -0.00002 -0.00002 -3.13823 D73 3.14036 0.00000 -0.00003 0.00008 0.00006 3.14041 D74 0.00003 0.00000 0.00001 0.00004 0.00005 0.00009 D75 0.00093 0.00000 0.00005 -0.00001 0.00005 0.00098 D76 -3.14052 0.00000 0.00005 -0.00008 -0.00003 -3.14054 D77 3.14125 0.00000 0.00001 0.00004 0.00005 3.14130 D78 -0.00019 0.00000 0.00001 -0.00003 -0.00002 -0.00022 D79 -0.00229 0.00000 -0.00002 -0.00004 -0.00006 -0.00235 D80 3.14112 0.00000 0.00003 -0.00015 -0.00012 3.14100 D81 3.13916 0.00000 -0.00002 0.00003 0.00001 3.13917 D82 -0.00062 0.00000 0.00004 -0.00009 -0.00005 -0.00067 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017739 0.001800 NO RMS Displacement 0.004532 0.001200 NO Predicted change in Energy=-5.836784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226570 0.148717 -0.152189 2 6 0 1.429329 -0.050032 0.404370 3 6 0 2.126718 0.375451 1.687542 4 1 0 2.843756 1.159405 1.379955 5 6 0 2.970125 -0.825457 2.191334 6 1 0 3.592537 -1.230688 1.382642 7 1 0 3.633789 -0.544621 3.013943 8 1 0 2.324953 -1.640859 2.540471 9 14 0 1.245362 1.218420 3.178822 10 6 0 -0.122937 0.142150 3.930276 11 1 0 -0.541869 0.614152 4.827083 12 1 0 -0.947830 -0.033348 3.232838 13 1 0 0.265491 -0.840119 4.224804 14 6 0 0.631262 2.966357 2.759393 15 1 0 0.172195 3.418520 3.647103 16 1 0 1.476261 3.605324 2.475623 17 1 0 -0.097712 3.009411 1.946019 18 6 0 2.585162 1.476503 4.506030 19 6 0 3.665029 2.350087 4.272250 20 6 0 4.654091 2.566232 5.232333 21 6 0 4.585587 1.911855 6.464068 22 6 0 3.525813 1.042567 6.723306 23 6 0 2.542335 0.829882 5.754210 24 1 0 1.727160 0.146993 5.981082 25 1 0 3.463577 0.529343 7.679890 26 1 0 5.352493 2.079928 7.215963 27 1 0 5.475812 3.246452 5.021709 28 1 0 3.740504 2.876705 3.322247 29 6 0 -1.005722 0.850530 0.341999 30 1 0 -1.206890 1.753635 -0.252125 31 1 0 -1.883955 0.201584 0.224818 32 1 0 -0.951576 1.147715 1.387650 33 1 0 0.101449 -0.284756 -1.146065 34 1 0 2.115715 -0.621394 -0.227936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340108 0.000000 3 C 2.654540 1.521157 0.000000 4 H 3.196658 2.101216 1.106046 0.000000 5 C 3.737407 2.483662 1.551555 2.148019 0.000000 6 H 3.948190 2.651497 2.195740 2.504641 1.097994 7 H 4.702580 3.451686 2.208424 2.489533 1.093620 8 H 3.854376 2.809947 2.198247 3.075294 1.096824 9 Si 3.643877 3.056207 1.926474 2.407128 2.850855 10 C 4.097405 3.857263 3.185158 4.042303 3.677936 11 H 5.059672 4.887449 4.127354 4.862350 4.621011 12 H 3.587586 3.694780 3.465242 4.385426 4.130682 13 H 4.487469 4.071176 3.373347 4.328824 3.383823 14 C 4.071877 3.909175 3.177742 3.172232 4.491194 15 H 5.012902 4.911879 4.113430 4.169028 5.287628 16 H 4.518324 4.201656 3.387661 3.008828 4.684471 17 H 3.562472 3.750831 3.457260 3.520680 4.917115 18 C 5.387483 4.526574 3.060451 3.152739 3.287101 19 C 6.020356 5.071432 3.598097 3.233818 3.859687 20 C 7.378374 6.368136 4.873672 4.483000 4.856642 21 C 8.116930 7.108509 5.587645 5.426634 5.325303 22 C 7.678308 6.746701 5.268912 5.387973 4.933262 23 C 6.380620 5.534783 4.113032 4.396993 3.951865 24 H 6.314173 5.588134 4.318139 4.841707 4.105217 25 H 8.483193 7.576743 6.141588 6.361630 5.674788 26 H 9.181195 8.144062 6.623768 6.418731 6.274061 27 H 7.994981 6.968547 5.529534 4.954377 5.556072 28 H 5.644587 4.735116 3.396003 2.743314 3.946955 29 C 1.501768 2.596993 3.442145 3.998904 4.694287 30 H 2.154195 3.260958 4.095685 4.407326 5.483581 31 H 2.144585 3.327672 4.272620 4.960142 5.337049 32 H 2.181085 2.840801 3.187824 3.795358 4.463077 33 H 1.091486 2.054801 3.544985 3.998328 4.433948 34 H 2.041488 1.094253 2.159369 2.507310 2.573816 6 7 8 9 10 6 H 0.000000 7 H 1.770178 0.000000 8 H 1.765099 1.771712 0.000000 9 Si 3.838440 2.973228 3.122257 0.000000 10 C 4.709551 3.927380 3.332094 1.896124 0.000000 11 H 5.688666 4.697483 4.304921 2.505215 1.096610 12 H 5.046958 4.615252 3.711412 2.525853 1.094380 13 H 4.393138 3.591509 2.778408 2.508348 1.096574 14 C 5.317874 4.626763 4.913548 1.899558 3.148956 15 H 6.200133 5.300001 5.608593 2.492271 3.301801 16 H 5.390755 4.708159 5.314783 2.499022 4.082527 17 H 5.649228 5.262672 5.277092 2.555641 3.486991 18 C 4.254320 2.722294 3.694466 1.903458 3.073400 19 C 4.601852 3.156525 4.552199 2.886354 4.397797 20 C 5.510319 3.954703 5.510955 4.201540 5.512851 21 C 6.056617 4.340917 5.755594 4.736116 5.632242 22 C 5.804725 4.036112 5.112627 4.218382 4.682429 23 C 4.945653 3.254166 4.059549 2.909592 3.302028 24 H 5.150076 3.594089 3.923210 3.038543 2.762007 25 H 6.539852 4.790974 5.693845 5.065069 5.203134 26 H 6.934353 5.243966 6.698543 5.823163 6.673159 27 H 6.069128 4.668662 6.322204 5.040422 6.494144 28 H 4.544738 3.436847 4.798265 2.999369 4.772176 29 C 5.153483 5.532702 4.704646 3.640094 3.762558 30 H 5.883294 6.275456 5.638714 4.251046 4.611325 31 H 5.777882 6.227482 5.145071 4.421846 4.103064 32 H 5.128917 5.151156 4.454300 2.835460 2.857053 33 H 4.413258 5.463573 4.513705 4.719398 5.099200 34 H 2.268525 3.580534 2.957561 3.968429 4.783857 11 12 13 14 15 11 H 0.000000 12 H 1.767959 0.000000 13 H 1.769032 1.762675 0.000000 14 C 3.344315 3.422851 4.095176 0.000000 15 H 3.125175 3.652597 4.298656 1.096915 0.000000 16 H 4.306892 4.437288 4.928241 1.096735 1.762909 17 H 3.772940 3.411303 4.488169 1.093085 1.770285 18 C 3.259608 4.047555 3.290395 3.014653 3.214280 19 C 4.584681 5.295243 4.662244 3.445615 3.705704 20 C 5.565325 6.491326 5.646074 4.739060 4.829776 21 C 5.536656 6.696519 5.590250 5.520261 5.448243 22 C 4.508352 5.775330 4.518487 5.271812 5.133705 23 C 3.227758 4.391325 3.211232 4.145558 4.093716 24 H 2.588135 3.839393 2.489052 4.419172 4.309090 25 H 4.918262 6.289150 4.903142 6.178376 5.953479 26 H 6.526772 7.747599 6.584171 6.552617 6.431491 27 H 6.571101 7.431038 6.669526 5.354082 5.481560 28 H 5.071725 5.518775 5.167698 3.161049 3.623799 29 C 4.515198 3.023498 4.421588 3.605583 4.348077 30 H 5.247764 3.924970 5.379438 3.730782 4.458441 31 H 4.811678 3.159067 4.658878 4.516011 5.127227 32 H 3.504604 2.190809 3.671808 2.773898 3.394782 33 H 6.074569 4.509876 5.401997 5.109113 6.057533 34 H 5.843162 4.659191 4.826806 4.898948 5.925715 16 17 18 19 20 16 H 0.000000 17 H 1.764365 0.000000 18 C 3.143897 4.012640 0.000000 19 C 3.097449 4.472614 1.408515 0.000000 20 C 4.333332 5.794472 2.448570 1.395250 0.000000 21 C 5.333239 6.599295 2.832869 2.417342 1.396450 22 C 5.367606 6.310379 2.447333 2.781486 2.411963 23 C 4.425915 5.120793 1.406381 2.401597 2.783303 24 H 4.930643 5.273076 2.163225 3.395448 3.870435 25 H 6.363606 7.191022 3.426677 3.868812 3.399525 26 H 6.310533 7.638127 3.919947 3.403817 2.158482 27 H 4.754761 6.370262 3.428484 2.155017 1.087331 28 H 2.524768 4.079647 2.167193 1.088820 2.139969 29 C 4.278022 2.838685 5.534026 6.285813 7.674144 30 H 4.250724 2.763889 6.090689 6.675426 8.067880 31 H 5.286077 3.746610 6.318797 7.196456 8.568127 32 H 3.621866 2.122916 4.726617 5.574913 6.943866 33 H 5.489941 4.522409 6.420050 6.999974 8.338983 34 H 5.057991 4.775781 5.199229 5.610859 6.813138 21 22 23 24 25 21 C 0.000000 22 C 1.394986 0.000000 23 C 2.418562 1.397000 0.000000 24 H 3.393909 2.141986 1.087345 0.000000 25 H 2.156030 1.087348 2.155749 2.459123 0.000000 26 H 1.087078 2.157681 3.405337 4.290013 2.487477 27 H 2.157325 3.399270 3.870614 4.957765 4.300895 28 H 3.393544 3.870059 3.396989 4.309789 4.957404 29 C 8.358760 7.828969 6.471566 6.305780 8.597816 30 H 8.870460 8.459358 7.140453 7.074094 9.285958 31 H 9.149220 8.497246 7.110624 6.795417 9.180502 32 H 7.550768 6.966153 5.601364 5.410793 7.711566 33 H 9.102017 8.684184 7.403657 7.322947 9.479670 34 H 7.569712 7.285390 6.170436 6.268436 8.103989 26 27 28 29 30 26 H 0.000000 27 H 2.488120 0.000000 28 H 4.288868 2.456863 0.000000 29 C 9.444030 8.345682 5.959356 0.000000 30 H 9.945064 8.642935 6.205975 1.099568 0.000000 31 H 10.235744 9.297717 6.955923 1.098251 1.759191 32 H 8.635944 7.676093 5.361687 1.088410 1.766688 33 H 10.153261 8.910367 6.572927 2.174634 2.581843 34 H 8.554853 7.335479 5.242178 3.497821 4.084244 31 32 33 34 31 H 0.000000 32 H 1.765410 0.000000 33 H 2.461234 3.095245 0.000000 34 H 4.108483 3.892060 2.239096 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2012614 0.3344769 0.3210910 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8064103087 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000029 0.000445 -0.000238 Rot= 1.000000 -0.000024 0.000022 0.000046 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) = -796.927395289 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 -0.000736449 -0.001732736 0.000974090 2 6 0.001429781 0.002605637 -0.001638507 3 6 -0.001991419 0.000404256 0.000955915 4 1 0.001301704 -0.001289854 -0.000276268 5 6 -0.000005672 0.000004161 -0.000009409 6 1 -0.000008983 -0.000008911 -0.000002512 7 1 -0.000001348 -0.000010647 -0.000007388 8 1 -0.000004687 -0.000000555 -0.000000349 9 14 -0.000016115 -0.000005088 0.000008963 10 6 -0.000002163 0.000007303 0.000005186 11 1 0.000003118 0.000004845 0.000003535 12 1 0.000000383 0.000009143 -0.000002326 13 1 -0.000005153 0.000004166 0.000002687 14 6 0.000013110 0.000000267 -0.000005323 15 1 0.000003477 0.000004633 0.000002063 16 1 0.000010160 0.000000329 -0.000002526 17 1 0.000001735 0.000009324 0.000006959 18 6 -0.000008550 0.000002814 0.000008279 19 6 0.000014633 0.000009192 -0.000000675 20 6 0.000000757 -0.000001644 -0.000016396 21 6 0.000000931 -0.000013326 0.000004155 22 6 0.000012017 0.000004981 0.000001881 23 6 -0.000001765 -0.000001038 -0.000016246 24 1 -0.000002310 0.000000393 0.000003749 25 1 0.000002907 -0.000001460 -0.000001946 26 1 0.000008018 -0.000005541 -0.000006137 27 1 0.000008078 -0.000007354 -0.000005319 28 1 0.000000840 -0.000006578 -0.000005886 29 6 -0.000014484 -0.000006215 0.000006550 30 1 0.000001259 0.000002675 0.000001339 31 1 -0.000004523 0.000008078 0.000005049 32 1 0.000000173 0.000009667 -0.000000790 33 1 -0.000008988 0.000005124 0.000002864 34 1 -0.000000473 -0.000006040 0.000004738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605637 RMS 0.000490032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446645 RMS 0.000175409 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= -5.46D-07 DEPred=-5.84D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 1.99D-02 DXMaxT set to 7.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00035 0.00071 0.00167 0.00201 0.00274 Eigenvalues --- 0.00425 0.01267 0.01613 0.01991 0.02008 Eigenvalues --- 0.02063 0.02138 0.02164 0.02239 0.02282 Eigenvalues --- 0.02382 0.02398 0.02507 0.02818 0.02924 Eigenvalues --- 0.03248 0.03459 0.03852 0.04475 0.04754 Eigenvalues --- 0.05039 0.05154 0.05362 0.05450 0.06091 Eigenvalues --- 0.06781 0.06930 0.07792 0.09996 0.11276 Eigenvalues --- 0.12289 0.12748 0.13232 0.13354 0.13590 Eigenvalues --- 0.13983 0.14056 0.14475 0.14792 0.15001 Eigenvalues --- 0.15294 0.15646 0.15936 0.15977 0.16065 Eigenvalues --- 0.16247 0.16415 0.16488 0.16615 0.16941 Eigenvalues --- 0.17305 0.18601 0.19558 0.19771 0.20077 Eigenvalues --- 0.20478 0.21889 0.22003 0.23299 0.27558 Eigenvalues --- 0.30736 0.32459 0.33530 0.33766 0.33840 Eigenvalues --- 0.33858 0.33998 0.34027 0.34073 0.34118 Eigenvalues --- 0.34228 0.34396 0.34534 0.34583 0.34683 Eigenvalues --- 0.34825 0.34867 0.35097 0.35127 0.35134 Eigenvalues --- 0.35159 0.35257 0.35709 0.41505 0.41632 Eigenvalues --- 0.45506 0.45746 0.46670 0.49093 0.61743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.89728662D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85201 0.19048 -0.04249 Iteration 1 RMS(Cart)= 0.00094853 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 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 2.53244 0.00000 0.00000 -0.00001 0.00000 2.53243 R2 2.83793 0.00000 -0.00001 0.00000 0.00000 2.83793 R3 2.06261 0.00000 0.00000 -0.00001 0.00000 2.06261 R4 2.87457 0.00000 0.00001 0.00000 0.00001 2.87458 R5 2.06784 0.00000 -0.00001 0.00002 0.00001 2.06785 R6 2.09012 0.00001 0.00000 0.00004 0.00003 2.09016 R7 2.93201 0.00000 0.00000 -0.00005 -0.00006 2.93196 R8 3.64051 0.00002 0.00004 0.00003 0.00007 3.64058 R9 2.07491 0.00000 0.00000 0.00001 0.00000 2.07491 R10 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R11 2.07270 0.00000 0.00001 0.00000 0.00000 2.07270 R12 3.58315 0.00000 0.00000 -0.00002 -0.00003 3.58313 R13 3.58964 0.00000 -0.00002 0.00004 0.00003 3.58967 R14 3.59701 -0.00001 -0.00003 -0.00004 -0.00007 3.59695 R15 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R16 2.06808 0.00000 0.00000 0.00000 0.00001 2.06808 R17 2.07222 0.00000 0.00001 0.00000 0.00000 2.07223 R18 2.07287 0.00000 0.00000 0.00001 0.00000 2.07287 R19 2.07253 0.00000 0.00001 0.00000 0.00000 2.07253 R20 2.06563 0.00000 0.00000 0.00000 -0.00001 2.06562 R21 2.66171 0.00001 -0.00001 0.00003 0.00002 2.66172 R22 2.65767 -0.00001 0.00000 -0.00003 -0.00002 2.65765 R23 2.63664 -0.00001 0.00001 -0.00002 -0.00001 2.63663 R24 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R25 2.63891 0.00001 -0.00001 0.00002 0.00001 2.63892 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63614 0.00000 0.00001 -0.00002 0.00000 2.63614 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63995 0.00001 -0.00001 0.00002 0.00001 2.63996 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05478 0.00000 0.00000 0.00001 0.00002 2.05480 R32 2.07788 0.00000 0.00000 -0.00001 0.00000 2.07788 R33 2.07539 0.00000 0.00000 0.00000 0.00000 2.07540 R34 2.05680 0.00000 0.00001 -0.00002 -0.00001 2.05679 A1 2.30380 0.00001 -0.00005 0.00009 0.00004 2.30384 A2 2.00662 0.00000 0.00001 -0.00002 -0.00001 2.00661 A3 1.97270 -0.00001 0.00003 -0.00007 -0.00004 1.97266 A4 2.37506 0.00003 -0.00007 0.00016 0.00009 2.37515 A5 1.98278 0.00003 0.00002 -0.00003 0.00000 1.98278 A6 1.92401 -0.00003 0.00005 -0.00013 -0.00008 1.92393 A7 1.83473 0.00000 -0.00001 0.00003 0.00001 1.83475 A8 1.88244 -0.00019 -0.00003 0.00001 -0.00001 1.88242 A9 2.17201 0.00013 -0.00002 -0.00016 -0.00019 2.17182 A10 1.86137 -0.00053 -0.00010 0.00007 -0.00003 1.86134 A11 1.77391 0.00044 0.00003 -0.00007 -0.00004 1.77387 A12 1.91348 0.00005 0.00011 0.00014 0.00025 1.91373 A13 1.93333 0.00000 -0.00002 0.00000 -0.00001 1.93332 A14 1.95557 0.00001 0.00003 0.00001 0.00004 1.95561 A15 1.93801 0.00000 0.00000 0.00003 0.00003 1.93805 A16 1.88050 0.00000 0.00000 -0.00002 -0.00002 1.88048 A17 1.86870 0.00000 -0.00001 -0.00003 -0.00004 1.86866 A18 1.88434 0.00000 -0.00001 0.00000 -0.00001 1.88434 A19 1.96986 -0.00001 0.00002 0.00003 0.00006 1.96991 A20 1.96019 0.00000 -0.00005 -0.00001 -0.00006 1.96012 A21 1.85153 0.00001 0.00006 0.00000 0.00006 1.85158 A22 1.95684 0.00001 0.00001 0.00001 0.00002 1.95686 A23 1.88448 0.00001 -0.00003 0.00015 0.00011 1.88460 A24 1.83045 -0.00002 -0.00001 -0.00018 -0.00020 1.83026 A25 1.93421 0.00000 0.00001 0.00000 0.00001 1.93422 A26 1.96318 -0.00001 0.00004 -0.00015 -0.00011 1.96307 A27 1.93829 0.00000 -0.00001 0.00012 0.00011 1.93840 A28 1.87784 0.00000 -0.00001 0.00003 0.00002 1.87787 A29 1.87677 0.00000 -0.00001 -0.00002 -0.00002 1.87675 A30 1.86975 0.00000 -0.00003 0.00003 0.00000 1.86975 A31 1.91338 0.00000 0.00004 -0.00012 -0.00008 1.91330 A32 1.92213 0.00000 0.00000 0.00000 -0.00001 1.92213 A33 2.00000 0.00001 -0.00005 0.00017 0.00012 2.00012 A34 1.86678 0.00000 0.00001 0.00002 0.00003 1.86681 A35 1.88268 -0.00001 0.00002 -0.00007 -0.00005 1.88264 A36 1.87375 0.00000 -0.00001 -0.00001 -0.00002 1.87373 A37 2.10366 -0.00002 -0.00004 -0.00006 -0.00010 2.10357 A38 2.13537 0.00001 0.00003 0.00004 0.00007 2.13544 A39 2.04408 0.00001 0.00001 0.00002 0.00003 2.04411 A40 2.12392 0.00000 0.00000 -0.00001 -0.00001 2.12391 A41 2.09201 0.00000 0.00000 -0.00002 -0.00003 2.09198 A42 2.06726 0.00001 0.00000 0.00003 0.00003 2.06729 A43 2.09391 0.00000 -0.00001 -0.00001 -0.00001 2.09390 A44 2.09363 0.00000 -0.00001 0.00001 0.00000 2.09363 A45 2.09565 0.00000 0.00001 -0.00001 0.00001 2.09565 A46 2.08655 0.00000 0.00000 0.00001 0.00001 2.08656 A47 2.09789 0.00000 0.00001 -0.00002 -0.00001 2.09788 A48 2.09874 0.00000 -0.00001 0.00001 0.00000 2.09874 A49 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09223 0.00000 0.00000 0.00000 0.00000 2.09222 A52 2.12261 -0.00001 -0.00001 -0.00001 -0.00002 2.12259 A53 2.09066 0.00000 0.00000 0.00001 0.00000 2.09066 A54 2.06992 0.00000 0.00001 0.00001 0.00002 2.06993 A55 1.93493 -0.00001 0.00005 -0.00012 -0.00007 1.93486 A56 1.92296 0.00000 -0.00003 0.00007 0.00003 1.92299 A57 1.98550 0.00000 -0.00001 0.00003 0.00002 1.98553 A58 1.85601 0.00000 -0.00001 0.00002 0.00001 1.85601 A59 1.87962 0.00000 0.00001 -0.00002 -0.00001 1.87961 A60 1.87929 0.00000 -0.00001 0.00003 0.00002 1.87931 D1 -0.07404 0.00037 -0.00017 0.00014 -0.00003 -0.07408 D2 3.13020 -0.00038 -0.00020 0.00014 -0.00006 3.13014 D3 3.08146 0.00037 -0.00003 0.00003 0.00000 3.08146 D4 0.00252 -0.00038 -0.00005 0.00003 -0.00003 0.00249 D5 1.97344 0.00000 -0.00012 0.00089 0.00078 1.97421 D6 -2.26000 0.00000 -0.00012 0.00088 0.00076 -2.25924 D7 -0.14794 0.00001 -0.00016 0.00099 0.00083 -0.14712 D8 -1.18186 0.00000 -0.00026 0.00100 0.00075 -1.18111 D9 0.86789 0.00000 -0.00026 0.00099 0.00073 0.86862 D10 2.97995 0.00000 -0.00030 0.00109 0.00080 2.98075 D11 -1.83260 -0.00145 0.00000 0.00000 0.00000 -1.83260 D12 2.46953 -0.00076 0.00013 -0.00010 0.00003 2.46956 D13 0.19240 -0.00076 0.00001 -0.00017 -0.00016 0.19224 D14 1.24781 -0.00071 0.00002 0.00000 0.00003 1.24784 D15 -0.73325 -0.00003 0.00016 -0.00010 0.00006 -0.73319 D16 -3.01038 -0.00003 0.00003 -0.00017 -0.00013 -3.01051 D17 0.87072 -0.00013 -0.00003 -0.00044 -0.00047 0.87026 D18 2.97123 -0.00013 -0.00003 -0.00045 -0.00047 2.97075 D19 -1.20329 -0.00013 -0.00001 -0.00042 -0.00043 -1.20372 D20 -1.09247 0.00020 0.00005 -0.00051 -0.00047 -1.09294 D21 1.00803 0.00020 0.00005 -0.00052 -0.00047 1.00756 D22 3.11670 0.00020 0.00006 -0.00049 -0.00043 3.11627 D23 -2.99981 -0.00008 0.00001 -0.00053 -0.00052 -3.00033 D24 -0.89931 -0.00007 0.00002 -0.00054 -0.00052 -0.89983 D25 1.20936 -0.00007 0.00003 -0.00051 -0.00048 1.20888 D26 1.05455 -0.00019 0.00006 -0.00009 -0.00004 1.05451 D27 -1.17829 -0.00020 0.00006 -0.00012 -0.00006 -1.17835 D28 3.11477 -0.00018 0.00007 0.00010 0.00017 3.11494 D29 3.10814 0.00028 0.00005 -0.00021 -0.00016 3.10798 D30 0.87530 0.00027 0.00006 -0.00024 -0.00019 0.87512 D31 -1.11483 0.00029 0.00006 -0.00002 0.00005 -1.11478 D32 -1.21007 -0.00009 -0.00001 -0.00011 -0.00012 -1.21019 D33 2.84027 -0.00009 0.00000 -0.00014 -0.00014 2.84013 D34 0.85015 -0.00008 0.00000 0.00008 0.00009 0.85023 D35 3.05545 0.00000 -0.00031 -0.00038 -0.00069 3.05477 D36 -1.12483 0.00000 -0.00029 -0.00044 -0.00073 -1.12556 D37 0.97057 0.00000 -0.00030 -0.00043 -0.00073 0.96984 D38 -0.99314 0.00000 -0.00035 -0.00036 -0.00071 -0.99384 D39 1.10977 0.00000 -0.00033 -0.00043 -0.00075 1.10901 D40 -3.07802 0.00000 -0.00034 -0.00041 -0.00075 -3.07877 D41 1.01464 -0.00001 -0.00038 -0.00048 -0.00086 1.01378 D42 3.11754 -0.00001 -0.00036 -0.00055 -0.00091 3.11664 D43 -1.07024 -0.00001 -0.00037 -0.00054 -0.00091 -1.07115 D44 -3.10433 0.00000 0.00007 0.00161 0.00168 -3.10264 D45 -1.05492 0.00000 0.00010 0.00156 0.00167 -1.05325 D46 1.05945 0.00000 0.00005 0.00167 0.00172 1.06117 D47 0.93915 0.00000 0.00007 0.00157 0.00164 0.94079 D48 2.98856 0.00000 0.00010 0.00152 0.00162 2.99018 D49 -1.18026 0.00000 0.00005 0.00163 0.00168 -1.17858 D50 -1.10133 0.00000 0.00011 0.00150 0.00161 -1.09972 D51 0.94808 0.00000 0.00014 0.00145 0.00159 0.94967 D52 3.06245 0.00000 0.00009 0.00155 0.00164 3.06409 D53 1.13604 0.00000 0.00094 0.00022 0.00115 1.13720 D54 -2.01867 0.00000 0.00099 0.00025 0.00124 -2.01744 D55 -3.03105 0.00000 0.00098 0.00033 0.00131 -3.02974 D56 0.09742 0.00000 0.00103 0.00036 0.00139 0.09881 D57 -0.94156 0.00000 0.00097 0.00032 0.00129 -0.94028 D58 2.18690 0.00000 0.00102 0.00035 0.00137 2.18828 D59 3.13167 0.00000 0.00007 0.00004 0.00010 3.13177 D60 -0.00895 0.00000 0.00010 -0.00002 0.00008 -0.00887 D61 0.00254 0.00000 0.00002 0.00000 0.00002 0.00256 D62 -3.13808 0.00000 0.00005 -0.00005 0.00000 -3.13809 D63 -3.12829 0.00000 -0.00006 -0.00002 -0.00009 -3.12838 D64 0.01153 0.00000 -0.00009 -0.00004 -0.00013 0.01140 D65 0.00060 0.00000 -0.00002 0.00001 0.00000 0.00060 D66 3.14042 0.00000 -0.00004 -0.00001 -0.00005 3.14037 D67 -0.00392 0.00000 -0.00001 -0.00001 -0.00001 -0.00394 D68 3.14094 0.00000 0.00000 -0.00003 -0.00003 3.14091 D69 3.13671 0.00000 -0.00004 0.00005 0.00001 3.13672 D70 -0.00161 0.00000 -0.00003 0.00002 -0.00001 -0.00162 D71 0.00210 0.00000 -0.00001 -0.00001 -0.00001 0.00208 D72 -3.13823 0.00000 0.00000 -0.00002 -0.00002 -3.13825 D73 3.14041 0.00000 -0.00002 0.00002 0.00000 3.14042 D74 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D75 0.00098 0.00000 0.00001 0.00002 0.00003 0.00100 D76 -3.14054 0.00000 0.00002 0.00000 0.00002 -3.14053 D77 3.14130 0.00000 0.00000 0.00004 0.00003 3.14134 D78 -0.00022 0.00000 0.00001 0.00002 0.00002 -0.00020 D79 -0.00235 0.00000 0.00000 -0.00002 -0.00002 -0.00237 D80 3.14100 0.00000 0.00003 0.00000 0.00002 3.14102 D81 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13916 D82 -0.00067 0.00000 0.00002 0.00002 0.00004 -0.00063 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004111 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-5.062386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226584 0.148631 -0.152036 2 6 0 1.429305 -0.050276 0.404543 3 6 0 2.126840 0.375045 1.687698 4 1 0 2.844012 1.158902 1.380110 5 6 0 2.970085 -0.825997 2.191353 6 1 0 3.592022 -1.231564 1.382462 7 1 0 3.634204 -0.545239 3.013618 8 1 0 2.324847 -1.641171 2.540902 9 14 0 1.245427 1.218343 3.178807 10 6 0 -0.123291 0.142553 3.930151 11 1 0 -0.541745 0.614426 4.827249 12 1 0 -0.948416 -0.032093 3.232768 13 1 0 0.264532 -0.840103 4.224187 14 6 0 0.631926 2.966432 2.759075 15 1 0 0.174371 3.419405 3.647154 16 1 0 1.476979 3.604652 2.473777 17 1 0 -0.098140 3.009577 1.946691 18 6 0 2.585045 1.476533 4.506127 19 6 0 3.664229 2.351085 4.272764 20 6 0 4.653272 2.567311 5.232838 21 6 0 4.585421 1.912049 6.464147 22 6 0 3.526317 1.041822 6.722966 23 6 0 2.542855 0.829047 5.753867 24 1 0 1.728184 0.145432 5.980404 25 1 0 3.464593 0.527924 7.679221 26 1 0 5.352326 2.080169 7.216032 27 1 0 5.474472 3.248265 5.022545 28 1 0 3.739148 2.878371 3.323089 29 6 0 -1.005666 0.850557 0.342090 30 1 0 -1.207092 1.753245 -0.252576 31 1 0 -1.883858 0.201434 0.225577 32 1 0 -0.951253 1.148451 1.387521 33 1 0 0.101431 -0.284822 -1.145914 34 1 0 2.115619 -0.621749 -0.227748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340105 0.000000 3 C 2.654592 1.521164 0.000000 4 H 3.196724 2.101246 1.106064 0.000000 5 C 3.737401 2.483633 1.551526 2.147983 0.000000 6 H 3.947885 2.651247 2.195705 2.504766 1.097996 7 H 4.702627 3.451643 2.208423 2.489346 1.093618 8 H 3.854609 2.810155 2.198247 3.075284 1.096825 9 Si 3.643740 3.056100 1.926511 2.407138 2.851111 10 C 4.097158 3.857156 3.185237 4.042346 3.678380 11 H 5.059701 4.887453 4.127400 4.862362 4.621224 12 H 3.587504 3.694962 3.465574 4.385580 4.131522 13 H 4.486687 4.070651 3.373210 4.328799 3.384173 14 C 4.071716 3.908985 3.177720 3.172071 4.491304 15 H 5.013435 4.912034 4.113360 4.168494 5.287609 16 H 4.516909 4.200298 3.386828 3.007753 4.683992 17 H 3.563020 3.751534 3.458087 3.521685 4.917874 18 C 5.387407 4.526574 3.060518 3.152766 3.287564 19 C 6.020553 5.071938 3.598731 3.234425 3.861083 20 C 7.378513 6.368529 4.874106 4.483364 4.857808 21 C 8.116833 7.108487 5.587617 5.426524 5.325690 22 C 7.678000 6.746303 5.268496 5.387519 4.932916 23 C 6.380264 5.534299 4.112531 4.396504 3.951354 24 H 6.313607 5.587294 4.317287 4.840960 4.104010 25 H 8.482756 7.576124 6.140953 6.360979 5.674005 26 H 9.181095 8.144033 6.623721 6.418595 6.274414 27 H 7.995270 6.969196 5.530211 4.955007 5.557627 28 H 5.645005 4.736059 3.397158 2.744633 3.949004 29 C 1.501766 2.597015 3.442291 3.999072 4.694380 30 H 2.154141 3.261148 4.096242 4.407987 5.483984 31 H 2.144609 3.327527 4.272428 4.960085 5.336726 32 H 2.181095 2.840819 3.187933 3.795286 4.463349 33 H 1.091484 2.054794 3.545005 3.998360 4.433891 34 H 2.041487 1.094257 2.159319 2.507285 2.573689 6 7 8 9 10 6 H 0.000000 7 H 1.770168 0.000000 8 H 1.765077 1.771707 0.000000 9 Si 3.838673 2.973846 3.122321 0.000000 10 C 4.709827 3.928341 3.332426 1.896110 0.000000 11 H 5.688785 4.698152 4.304933 2.505207 1.096610 12 H 5.047568 4.616465 3.712419 2.525757 1.094383 13 H 4.393271 3.592647 2.778498 2.508421 1.096575 14 C 5.317932 4.627126 4.913612 1.899572 3.148979 15 H 6.200055 5.300020 5.608722 2.492225 3.302491 16 H 5.390117 4.708146 5.314324 2.499030 4.082649 17 H 5.650037 5.263595 5.277632 2.555739 3.486341 18 C 4.255006 2.723211 3.694575 1.903423 3.073489 19 C 4.603741 3.158329 4.553174 2.886252 4.397762 20 C 5.512087 3.956185 5.511751 4.201448 5.512894 21 C 6.057447 4.341569 5.755642 4.736058 5.632425 22 C 5.804618 4.036046 5.111912 4.218375 4.682749 23 C 4.945306 3.254023 4.058651 2.909605 3.302354 24 H 5.148891 3.593293 3.921496 3.038608 2.762518 25 H 6.539206 4.790438 5.692654 5.065087 5.203551 26 H 6.935185 5.244520 6.698570 5.823105 6.673361 27 H 6.071465 4.670443 6.323391 5.040315 6.494130 28 H 4.547444 3.439170 4.799825 2.999192 4.771966 29 C 5.153284 5.532965 4.704870 3.640007 3.762186 30 H 5.883360 6.276082 5.639164 4.251512 4.611308 31 H 5.777294 6.227335 5.144814 4.421323 4.102064 32 H 5.128923 5.151621 4.454785 2.835312 2.856978 33 H 4.412848 5.463516 4.513964 4.719263 5.098979 34 H 2.268130 3.580280 2.957772 3.968348 4.783826 11 12 13 14 15 11 H 0.000000 12 H 1.767975 0.000000 13 H 1.769017 1.762678 0.000000 14 C 3.344665 3.422429 4.095271 0.000000 15 H 3.126236 3.653109 4.299361 1.096917 0.000000 16 H 4.307613 4.436724 4.928469 1.096738 1.762929 17 H 3.772419 3.410091 4.487600 1.093081 1.770254 18 C 3.259320 4.047560 3.291060 3.014410 3.213089 19 C 4.584066 5.295056 4.663044 3.444527 3.702946 20 C 5.564752 6.491232 5.647025 4.738146 4.827112 21 C 5.536343 6.696629 5.591229 5.519910 5.446553 22 C 4.508386 5.775639 4.519379 5.272007 5.133134 23 C 3.227915 4.391636 3.211968 4.145942 4.093642 24 H 2.588880 3.839948 2.489549 4.420043 4.310138 25 H 4.918533 6.289611 4.903993 6.178848 5.953469 26 H 6.526466 7.747734 6.585194 6.552260 6.429749 27 H 6.570397 7.430850 6.670502 5.352847 5.478327 28 H 5.070896 5.518352 5.168363 3.159223 3.620134 29 C 4.515267 3.022974 4.420680 3.605614 4.349128 30 H 5.248258 3.924534 5.378897 3.731468 4.460092 31 H 4.811155 3.157972 4.657173 4.515861 5.128239 32 H 3.504941 2.190578 3.671397 2.773567 3.395615 33 H 6.074619 4.509868 5.401196 5.108915 6.058062 34 H 5.843176 4.659525 4.826377 4.898724 5.925726 16 17 18 19 20 16 H 0.000000 17 H 1.764351 0.000000 18 C 3.144383 4.012533 0.000000 19 C 3.097070 4.472096 1.408523 0.000000 20 C 4.333281 5.793986 2.448564 1.395243 0.000000 21 C 5.333888 6.599070 2.832846 2.417335 1.396458 22 C 5.368751 6.310432 2.447313 2.781489 2.411976 23 C 4.427082 5.120952 1.406368 2.401613 2.783324 24 H 4.932113 5.273483 2.163223 3.395469 3.870464 25 H 6.365022 7.191215 3.426658 3.868814 3.399537 26 H 6.311208 7.637888 3.919924 3.403806 2.158482 27 H 4.754280 6.369604 3.428485 2.155013 1.087332 28 H 2.523137 4.078782 2.167183 1.088818 2.139982 29 C 4.276992 2.838963 5.533919 6.285674 7.673998 30 H 4.250288 2.764944 6.091152 6.675768 8.068230 31 H 5.285029 3.746557 6.318234 7.195971 8.567620 32 H 3.620661 2.122324 4.726389 5.574373 6.943366 33 H 5.488379 4.522952 6.419991 7.000257 8.339208 34 H 5.056537 4.776550 5.199300 5.611643 6.813794 21 22 23 24 25 21 C 0.000000 22 C 1.394985 0.000000 23 C 2.418567 1.397006 0.000000 24 H 3.393927 2.142007 1.087353 0.000000 25 H 2.156029 1.087348 2.155752 2.459145 0.000000 26 H 1.087078 2.157681 3.405343 4.290034 2.487478 27 H 2.157337 3.399284 3.870636 4.957796 4.300907 28 H 3.393553 3.870061 3.396987 4.309785 4.957405 29 C 8.358624 7.828859 6.471460 6.305690 8.597721 30 H 8.870896 8.459874 7.140980 7.074669 9.286520 31 H 9.148635 8.496606 7.109970 6.794705 9.179833 32 H 7.550495 6.966131 5.601409 5.411100 7.711695 33 H 9.101947 8.683841 7.403258 7.322284 9.479157 34 H 7.569776 7.284913 6.169850 6.267361 8.103187 26 27 28 29 30 26 H 0.000000 27 H 2.488123 0.000000 28 H 4.288878 2.456893 0.000000 29 C 9.443892 8.345529 5.959165 0.000000 30 H 9.945499 8.643222 6.206172 1.099566 0.000000 31 H 10.235158 9.297263 6.955485 1.098252 1.759193 32 H 8.635667 7.675452 5.360868 1.088406 1.766677 33 H 10.153188 8.910789 6.573489 2.174605 2.581473 34 H 8.554910 7.336516 5.243580 3.497831 4.084314 31 32 33 34 31 H 0.000000 32 H 1.765420 0.000000 33 H 2.461464 3.095272 0.000000 34 H 4.108400 3.892095 2.239085 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2012050 0.3344668 0.3211074 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8037899276 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000119 -0.000105 -0.000004 Rot= 1.000000 -0.000003 0.000006 -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) = -796.927395336 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 -0.000741549 -0.001733399 0.000977210 2 6 0.001446119 0.002597754 -0.001643677 3 6 -0.002007271 0.000428586 0.000946882 4 1 0.001291706 -0.001296009 -0.000275362 5 6 -0.000007770 -0.000002996 0.000002191 6 1 -0.000007452 -0.000005535 -0.000001211 7 1 -0.000004590 -0.000003526 -0.000000665 8 1 -0.000005372 -0.000001464 0.000000045 9 14 -0.000001074 -0.000000293 0.000002673 10 6 -0.000007034 0.000003591 0.000006021 11 1 0.000003018 0.000007527 0.000001621 12 1 -0.000001159 0.000006870 0.000002565 13 1 -0.000001765 0.000005266 0.000001612 14 6 0.000006900 -0.000001625 -0.000002312 15 1 0.000005607 0.000004259 0.000001483 16 1 0.000006396 0.000001757 -0.000001096 17 1 0.000003177 0.000007110 0.000002881 18 6 0.000003803 -0.000000638 -0.000001018 19 6 0.000011746 -0.000000462 -0.000001280 20 6 0.000002825 -0.000004771 -0.000010363 21 6 0.000002665 -0.000009303 0.000000090 22 6 0.000008881 0.000001229 0.000000437 23 6 -0.000001498 -0.000000463 -0.000007483 24 1 0.000001081 0.000002005 0.000001921 25 1 0.000003345 -0.000001391 -0.000001612 26 1 0.000007273 -0.000005285 -0.000005046 27 1 0.000007648 -0.000007278 -0.000004180 28 1 0.000004011 -0.000005917 -0.000002615 29 6 -0.000009533 0.000000051 0.000005334 30 1 -0.000001204 0.000003828 0.000002337 31 1 -0.000004293 0.000006387 0.000003606 32 1 -0.000000078 0.000006417 -0.000002936 33 1 -0.000008661 0.000001928 0.000002066 34 1 -0.000005898 -0.000004211 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597754 RMS 0.000490958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447035 RMS 0.000175367 Search for a local minimum. Step number 5 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 5 DE= -4.77D-08 DEPred=-5.06D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 6.80D-03 DXMaxT set to 7.47D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00036 0.00072 0.00145 0.00197 0.00290 Eigenvalues --- 0.00423 0.01268 0.01613 0.01981 0.02008 Eigenvalues --- 0.02063 0.02137 0.02164 0.02240 0.02283 Eigenvalues --- 0.02383 0.02398 0.02503 0.02794 0.02925 Eigenvalues --- 0.03236 0.03470 0.03848 0.04542 0.04763 Eigenvalues --- 0.05004 0.05163 0.05358 0.05443 0.06166 Eigenvalues --- 0.06748 0.06918 0.07939 0.09950 0.11564 Eigenvalues --- 0.12285 0.12749 0.13238 0.13442 0.13586 Eigenvalues --- 0.13946 0.14257 0.14498 0.14790 0.14973 Eigenvalues --- 0.15289 0.15646 0.15940 0.15981 0.16065 Eigenvalues --- 0.16265 0.16438 0.16488 0.16677 0.17155 Eigenvalues --- 0.17306 0.18598 0.19743 0.19754 0.20089 Eigenvalues --- 0.20807 0.21913 0.22006 0.23307 0.27531 Eigenvalues --- 0.30637 0.32461 0.33548 0.33769 0.33841 Eigenvalues --- 0.33859 0.33988 0.34036 0.34070 0.34166 Eigenvalues --- 0.34257 0.34396 0.34552 0.34584 0.34660 Eigenvalues --- 0.34830 0.34894 0.35107 0.35125 0.35134 Eigenvalues --- 0.35159 0.35253 0.35571 0.41511 0.41631 Eigenvalues --- 0.45505 0.45751 0.46673 0.50256 0.62149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.73843690D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18780 -0.12175 -0.08853 0.02248 Iteration 1 RMS(Cart)= 0.00031182 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53243 0.00000 0.00000 0.00000 0.00000 2.53243 R2 2.83793 0.00000 0.00000 -0.00001 -0.00001 2.83792 R3 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R4 2.87458 0.00000 0.00000 0.00001 0.00000 2.87459 R5 2.06785 0.00000 0.00001 0.00000 0.00001 2.06786 R6 2.09016 0.00000 0.00001 -0.00001 0.00000 2.09016 R7 2.93196 0.00000 -0.00001 0.00000 -0.00001 2.93194 R8 3.64058 0.00000 -0.00001 0.00001 0.00000 3.64058 R9 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R10 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R11 2.07270 0.00000 0.00000 0.00000 0.00000 2.07269 R12 3.58313 0.00000 0.00000 0.00000 -0.00001 3.58312 R13 3.58967 0.00000 0.00001 -0.00001 0.00000 3.58967 R14 3.59695 0.00000 0.00000 0.00000 0.00000 3.59695 R15 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R16 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R17 2.07223 0.00000 0.00000 0.00000 0.00000 2.07222 R18 2.07287 0.00000 0.00000 0.00001 0.00001 2.07288 R19 2.07253 0.00000 0.00000 0.00001 0.00000 2.07254 R20 2.06562 0.00000 0.00000 0.00000 0.00000 2.06563 R21 2.66172 0.00000 0.00001 0.00000 0.00001 2.66174 R22 2.65765 0.00000 -0.00001 0.00000 -0.00001 2.65764 R23 2.63663 0.00000 -0.00001 -0.00001 -0.00001 2.63661 R24 2.05757 0.00000 0.00000 0.00000 0.00000 2.05756 R25 2.63892 0.00000 0.00001 0.00001 0.00001 2.63894 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63614 0.00000 -0.00001 -0.00001 -0.00001 2.63613 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63996 0.00000 0.00001 0.00001 0.00001 2.63997 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R32 2.07788 0.00000 0.00000 0.00000 -0.00001 2.07787 R33 2.07540 0.00000 0.00000 0.00000 0.00001 2.07540 R34 2.05679 -0.00001 -0.00001 0.00000 -0.00001 2.05678 A1 2.30384 0.00001 0.00003 0.00001 0.00003 2.30387 A2 2.00661 0.00000 -0.00001 0.00001 0.00000 2.00661 A3 1.97266 -0.00001 -0.00002 -0.00001 -0.00003 1.97263 A4 2.37515 0.00003 0.00005 0.00001 0.00006 2.37521 A5 1.98278 0.00002 -0.00001 -0.00002 -0.00003 1.98275 A6 1.92393 -0.00002 -0.00004 0.00001 -0.00003 1.92389 A7 1.83475 -0.00001 0.00001 0.00000 0.00000 1.83475 A8 1.88242 -0.00018 0.00001 0.00000 0.00001 1.88243 A9 2.17182 0.00016 -0.00001 0.00001 0.00000 2.17182 A10 1.86134 -0.00052 0.00005 -0.00003 0.00002 1.86136 A11 1.77387 0.00044 -0.00003 0.00000 -0.00003 1.77384 A12 1.91373 0.00001 -0.00001 0.00001 0.00000 1.91374 A13 1.93332 0.00000 0.00001 0.00000 0.00000 1.93332 A14 1.95561 0.00000 0.00000 -0.00001 -0.00001 1.95560 A15 1.93805 0.00000 0.00000 0.00000 0.00001 1.93805 A16 1.88048 0.00000 0.00000 0.00001 0.00001 1.88049 A17 1.86866 0.00000 0.00000 -0.00001 -0.00001 1.86865 A18 1.88434 0.00000 0.00000 0.00000 0.00001 1.88434 A19 1.96991 0.00000 0.00000 0.00003 0.00003 1.96995 A20 1.96012 0.00000 0.00001 -0.00001 0.00001 1.96013 A21 1.85158 0.00000 -0.00003 -0.00001 -0.00003 1.85155 A22 1.95686 0.00000 0.00000 -0.00001 -0.00001 1.95685 A23 1.88460 0.00000 0.00004 0.00001 0.00005 1.88464 A24 1.83026 0.00000 -0.00003 -0.00002 -0.00005 1.83020 A25 1.93422 0.00000 0.00000 0.00000 0.00000 1.93421 A26 1.96307 0.00000 -0.00004 0.00000 -0.00004 1.96302 A27 1.93840 0.00000 0.00002 -0.00002 0.00000 1.93840 A28 1.87787 0.00000 0.00001 0.00001 0.00002 1.87789 A29 1.87675 0.00000 0.00000 0.00001 0.00001 1.87676 A30 1.86975 0.00000 0.00001 0.00000 0.00002 1.86976 A31 1.91330 0.00000 -0.00004 -0.00002 -0.00006 1.91324 A32 1.92213 0.00000 0.00000 -0.00001 0.00000 1.92212 A33 2.00012 0.00001 0.00005 0.00003 0.00008 2.00019 A34 1.86681 0.00000 0.00000 -0.00001 0.00000 1.86680 A35 1.88264 0.00000 -0.00002 0.00000 -0.00002 1.88262 A36 1.87373 0.00000 0.00000 0.00000 0.00000 1.87374 A37 2.10357 0.00000 0.00000 0.00001 0.00001 2.10358 A38 2.13544 0.00000 0.00000 -0.00001 -0.00001 2.13543 A39 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 A40 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A41 2.09198 0.00000 0.00000 -0.00001 -0.00001 2.09197 A42 2.06729 0.00000 0.00001 0.00001 0.00002 2.06731 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A44 2.09363 0.00000 0.00000 0.00001 0.00001 2.09364 A45 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A46 2.08656 0.00000 0.00000 0.00000 0.00000 2.08657 A47 2.09788 0.00000 -0.00001 -0.00001 -0.00001 2.09787 A48 2.09874 0.00000 0.00001 0.00000 0.00001 2.09875 A49 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A50 2.09566 0.00000 0.00000 0.00000 0.00001 2.09567 A51 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A52 2.12259 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09066 0.00000 0.00000 0.00001 0.00001 2.09067 A54 2.06993 0.00000 0.00000 -0.00001 -0.00001 2.06993 A55 1.93486 0.00000 -0.00003 -0.00002 -0.00005 1.93482 A56 1.92299 0.00000 0.00002 -0.00001 0.00001 1.92300 A57 1.98553 0.00000 0.00000 0.00001 0.00001 1.98554 A58 1.85601 0.00000 0.00001 0.00000 0.00000 1.85602 A59 1.87961 0.00000 0.00000 -0.00001 -0.00001 1.87960 A60 1.87931 0.00000 0.00001 0.00002 0.00003 1.87934 D1 -0.07408 0.00037 0.00004 -0.00006 -0.00003 -0.07410 D2 3.13014 -0.00038 0.00007 -0.00010 -0.00003 3.13011 D3 3.08146 0.00038 -0.00001 0.00005 0.00004 3.08150 D4 0.00249 -0.00038 0.00002 0.00002 0.00004 0.00253 D5 1.97421 0.00000 0.00018 0.00075 0.00093 1.97515 D6 -2.25924 0.00000 0.00018 0.00073 0.00092 -2.25832 D7 -0.14712 0.00000 0.00021 0.00076 0.00097 -0.14614 D8 -1.18111 0.00000 0.00023 0.00064 0.00086 -1.18025 D9 0.86862 0.00000 0.00023 0.00062 0.00085 0.86947 D10 2.98075 0.00000 0.00025 0.00065 0.00090 2.98165 D11 -1.83260 -0.00145 0.00000 0.00000 0.00000 -1.83260 D12 2.46956 -0.00078 -0.00006 0.00003 -0.00003 2.46953 D13 0.19224 -0.00075 -0.00005 0.00001 -0.00004 0.19220 D14 1.24784 -0.00071 -0.00003 0.00003 0.00000 1.24784 D15 -0.73319 -0.00004 -0.00009 0.00007 -0.00002 -0.73322 D16 -3.01051 -0.00001 -0.00008 0.00005 -0.00004 -3.01055 D17 0.87026 -0.00014 -0.00007 0.00007 0.00001 0.87026 D18 2.97075 -0.00014 -0.00007 0.00008 0.00001 2.97076 D19 -1.20372 -0.00014 -0.00006 0.00008 0.00001 -1.20371 D20 -1.09294 0.00020 -0.00010 0.00009 -0.00001 -1.09295 D21 1.00756 0.00020 -0.00010 0.00009 -0.00001 1.00755 D22 3.11627 0.00020 -0.00010 0.00010 0.00000 3.11626 D23 -3.00033 -0.00006 -0.00008 0.00010 0.00002 -3.00031 D24 -0.89983 -0.00006 -0.00008 0.00010 0.00002 -0.89981 D25 1.20888 -0.00006 -0.00008 0.00010 0.00002 1.20890 D26 1.05451 -0.00019 0.00001 -0.00015 -0.00014 1.05437 D27 -1.17835 -0.00019 0.00000 -0.00016 -0.00016 -1.17851 D28 3.11494 -0.00019 0.00004 -0.00013 -0.00009 3.11485 D29 3.10798 0.00028 -0.00002 -0.00014 -0.00016 3.10782 D30 0.87512 0.00028 -0.00003 -0.00015 -0.00018 0.87493 D31 -1.11478 0.00028 0.00002 -0.00012 -0.00011 -1.11489 D32 -1.21019 -0.00009 0.00002 -0.00017 -0.00015 -1.21034 D33 2.84013 -0.00009 0.00001 -0.00018 -0.00018 2.83996 D34 0.85023 -0.00009 0.00005 -0.00015 -0.00010 0.85014 D35 3.05477 0.00000 0.00002 -0.00004 -0.00003 3.05474 D36 -1.12556 0.00000 0.00000 -0.00003 -0.00004 -1.12560 D37 0.96984 0.00000 0.00000 -0.00005 -0.00004 0.96979 D38 -0.99384 0.00000 0.00004 -0.00003 0.00000 -0.99384 D39 1.10901 0.00000 0.00002 -0.00002 0.00000 1.10901 D40 -3.07877 0.00000 0.00002 -0.00004 -0.00001 -3.07879 D41 1.01378 0.00000 0.00002 -0.00006 -0.00004 1.01374 D42 3.11664 0.00000 0.00000 -0.00005 -0.00004 3.11659 D43 -1.07115 0.00000 0.00001 -0.00006 -0.00005 -1.07120 D44 -3.10264 0.00000 0.00031 -0.00021 0.00009 -3.10255 D45 -1.05325 0.00000 0.00029 -0.00024 0.00005 -1.05320 D46 1.06117 0.00000 0.00033 -0.00022 0.00011 1.06128 D47 0.94079 0.00000 0.00029 -0.00024 0.00005 0.94084 D48 2.99018 0.00000 0.00027 -0.00026 0.00001 2.99019 D49 -1.17858 0.00000 0.00031 -0.00024 0.00007 -1.17852 D50 -1.09972 0.00000 0.00027 -0.00024 0.00003 -1.09969 D51 0.94967 0.00000 0.00025 -0.00026 -0.00001 0.94966 D52 3.06409 0.00000 0.00028 -0.00024 0.00004 3.06414 D53 1.13720 0.00000 -0.00023 0.00009 -0.00014 1.13705 D54 -2.01744 0.00000 -0.00024 0.00010 -0.00014 -2.01758 D55 -3.02974 0.00000 -0.00022 0.00012 -0.00010 -3.02984 D56 0.09881 0.00000 -0.00023 0.00013 -0.00009 0.09872 D57 -0.94028 0.00000 -0.00022 0.00011 -0.00011 -0.94039 D58 2.18828 0.00000 -0.00023 0.00012 -0.00011 2.18817 D59 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13177 D60 -0.00887 0.00000 -0.00003 0.00003 0.00000 -0.00887 D61 0.00256 0.00000 0.00000 -0.00001 -0.00001 0.00255 D62 -3.13809 0.00000 -0.00002 0.00002 -0.00001 -3.13809 D63 -3.12838 0.00000 0.00001 -0.00001 0.00000 -3.12837 D64 0.01140 0.00000 0.00002 -0.00002 0.00000 0.01139 D65 0.00060 0.00000 0.00001 0.00000 0.00001 0.00060 D66 3.14037 0.00000 0.00001 -0.00001 0.00000 3.14037 D67 -0.00394 0.00000 0.00000 0.00001 0.00001 -0.00393 D68 3.14091 0.00000 -0.00001 0.00002 0.00002 3.14093 D69 3.13672 0.00000 0.00002 -0.00001 0.00001 3.13673 D70 -0.00162 0.00000 0.00001 0.00000 0.00001 -0.00160 D71 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00208 D72 -3.13825 0.00000 -0.00001 0.00000 0.00000 -3.13825 D73 3.14042 0.00000 0.00001 -0.00002 -0.00001 3.14040 D74 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D75 0.00100 0.00000 0.00000 0.00000 0.00000 0.00101 D76 -3.14053 0.00000 -0.00001 0.00000 0.00000 -3.14053 D77 3.14134 0.00000 0.00001 -0.00001 0.00000 3.14133 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D79 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D80 3.14102 0.00000 -0.00001 0.00001 0.00000 3.14103 D81 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D82 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00063 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-4.770939D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5212 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1061 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5515 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9265 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0936 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8961 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8996 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9034 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0944 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0966 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -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) 1.0888 -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) 1.395 -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) 1.0996 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0983 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.0003 -DE/DX = 0.0 ! ! A2 A(2,1,33) 114.9703 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.0252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 136.0862 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.6049 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.2328 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.1233 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.8549 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 124.4361 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 106.6469 -DE/DX = -0.0005 ! ! A11 A(4,3,9) 101.6352 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 109.6489 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7711 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.0483 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0419 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7435 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0663 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.9645 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.8678 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.3068 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.0878 -DE/DX = 0.0 ! ! A22 A(10,9,14) 112.1197 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.9795 -DE/DX = 0.0 ! ! A24 A(14,9,18) 104.866 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.8226 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.4754 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.0621 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5938 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5297 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1285 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.624 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.1297 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.5982 -DE/DX = 0.0 ! ! A34 A(15,14,16) 106.96 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8672 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.357 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5255 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3517 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1188 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6911 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8619 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.447 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9714 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9564 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.072 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5512 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1996 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2492 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0519 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0725 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8756 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6152 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7862 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5985 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.8595 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.1792 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.7623 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3418 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6939 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6767 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -4.2442 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 179.3441 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) 176.5544 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) 0.1427 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 113.1141 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -129.4448 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -8.4291 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -67.6725 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 49.7685 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 170.7842 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -105.0001 -DE/DX = -0.0014 ! ! D12 D(1,2,3,5) 141.4954 -DE/DX = -0.0008 ! ! D13 D(1,2,3,9) 11.0146 -DE/DX = -0.0007 ! ! D14 D(34,2,3,4) 71.4957 -DE/DX = -0.0007 ! ! D15 D(34,2,3,5) -42.0088 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -172.4896 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 49.862 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 170.2115 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -68.9683 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.6207 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 57.7288 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 178.549 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -171.9062 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -51.5566 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 69.2635 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 60.4192 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -67.5146 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) 178.4727 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) 178.0743 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 50.1404 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -63.8722 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -69.3387 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 162.7275 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 48.7148 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 175.0252 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -64.4899 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 55.5675 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.9431 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.5419 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.4008 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.0852 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.5701 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.3725 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.7682 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.3468 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.8008 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 53.9033 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 171.3247 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -67.5277 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.0093 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 54.4121 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 175.5597 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.1565 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.5906 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.5915 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.6614 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.8738 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.3791 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4374 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.5081 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1465 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7991 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.2427 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.653 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0342 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9299 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.2255 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9611 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7208 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0926 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.1194 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8085 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9325 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0047 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0575 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.939 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9853 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0112 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1358 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9673 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8607 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01215915 RMS(Int)= 0.00515031 Iteration 2 RMS(Cart)= 0.00010450 RMS(Int)= 0.00515015 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00515015 Iteration 1 RMS(Cart)= 0.00743279 RMS(Int)= 0.00315660 Iteration 2 RMS(Cart)= 0.00454898 RMS(Int)= 0.00351091 Iteration 3 RMS(Cart)= 0.00278550 RMS(Int)= 0.00401396 Iteration 4 RMS(Cart)= 0.00170620 RMS(Int)= 0.00439431 Iteration 5 RMS(Cart)= 0.00104530 RMS(Int)= 0.00464757 Iteration 6 RMS(Cart)= 0.00064047 RMS(Int)= 0.00480907 Iteration 7 RMS(Cart)= 0.00039246 RMS(Int)= 0.00491016 Iteration 8 RMS(Cart)= 0.00024049 RMS(Int)= 0.00497285 Iteration 9 RMS(Cart)= 0.00014737 RMS(Int)= 0.00501154 Iteration 10 RMS(Cart)= 0.00009031 RMS(Int)= 0.00503535 Iteration 11 RMS(Cart)= 0.00005535 RMS(Int)= 0.00504997 Iteration 12 RMS(Cart)= 0.00003392 RMS(Int)= 0.00505895 Iteration 13 RMS(Cart)= 0.00002079 RMS(Int)= 0.00506445 Iteration 14 RMS(Cart)= 0.00001274 RMS(Int)= 0.00506783 Iteration 15 RMS(Cart)= 0.00000781 RMS(Int)= 0.00506990 Iteration 16 RMS(Cart)= 0.00000478 RMS(Int)= 0.00507117 Iteration 17 RMS(Cart)= 0.00000293 RMS(Int)= 0.00507195 Iteration 18 RMS(Cart)= 0.00000180 RMS(Int)= 0.00507242 Iteration 19 RMS(Cart)= 0.00000110 RMS(Int)= 0.00507272 Iteration 20 RMS(Cart)= 0.00000067 RMS(Int)= 0.00507289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229075 0.168423 -0.153222 2 6 0 1.418995 -0.071205 0.414871 3 6 0 2.126126 0.349307 1.694361 4 1 0 2.813539 1.161088 1.391038 5 6 0 2.973215 -0.847091 2.202579 6 1 0 3.599671 -1.250993 1.396344 7 1 0 3.633321 -0.562050 3.026601 8 1 0 2.330587 -1.664709 2.551220 9 14 0 1.242105 1.194538 3.182828 10 6 0 -0.116670 0.112915 3.943791 11 1 0 -0.536385 0.586807 4.839232 12 1 0 -0.942193 -0.071840 3.249485 13 1 0 0.279200 -0.865131 4.242450 14 6 0 0.614517 2.935576 2.754665 15 1 0 0.155872 3.390184 3.641350 16 1 0 1.454070 3.578427 2.463566 17 1 0 -0.117939 2.968694 1.943955 18 6 0 2.583093 1.470418 4.505211 19 6 0 3.655181 2.351564 4.264010 20 6 0 4.644977 2.580727 5.220298 21 6 0 4.585060 1.932187 6.455584 22 6 0 3.533096 1.055668 6.722159 23 6 0 2.548819 0.829946 5.756805 24 1 0 1.739809 0.141651 5.989398 25 1 0 3.477570 0.546925 7.681549 26 1 0 5.352577 2.110389 7.204524 27 1 0 5.460576 3.266511 5.003973 28 1 0 3.723806 2.873816 3.311082 29 6 0 -0.983718 0.911140 0.329476 30 1 0 -1.149349 1.819990 -0.266947 31 1 0 -1.881996 0.291617 0.204666 32 1 0 -0.929158 1.207254 1.375399 33 1 0 0.099093 -0.260037 -1.148647 34 1 0 2.098040 -0.646062 -0.222196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340172 0.000000 3 C 2.654258 1.521170 0.000000 4 H 3.170107 2.101476 1.106132 0.000000 5 C 3.756511 2.492689 1.551520 2.171837 0.000000 6 H 3.972004 2.666559 2.195703 2.536960 1.097998 7 H 4.715268 3.459090 2.208410 2.513228 1.093618 8 H 3.884679 2.816778 2.198243 3.092635 1.096823 9 Si 3.634332 3.048767 1.926511 2.383492 2.850593 10 C 4.111951 3.852979 3.185271 4.025089 3.674346 11 H 5.068093 4.881747 4.127419 4.841676 4.617932 12 H 3.606661 3.689206 3.465596 4.368004 4.126432 13 H 4.515825 4.071831 3.373241 4.319604 3.379218 14 C 4.032555 3.893912 3.177733 3.137512 4.491861 15 H 4.978341 4.897638 4.113344 4.134727 5.287909 16 H 4.469487 4.185474 3.386820 2.973550 4.686270 17 H 3.515692 3.733799 3.458224 3.488083 4.917554 18 C 5.379367 4.523561 3.060488 3.137971 3.290160 19 C 6.001354 5.068156 3.598630 3.221733 3.866002 20 C 7.361665 6.366461 4.874021 4.475798 4.863265 21 C 8.109364 7.108288 5.587586 5.420563 5.330148 22 C 7.679494 6.746936 5.268517 5.380495 4.935642 23 C 6.383356 5.533970 4.112558 4.386302 3.952858 24 H 6.325726 5.587806 4.317373 4.830844 4.103522 25 H 8.489972 7.577890 6.141000 6.355207 5.675981 26 H 9.173763 8.144434 6.623692 6.414398 6.279132 27 H 7.972666 6.966676 5.530115 4.949031 5.563856 28 H 5.615487 4.730046 3.396986 2.729211 3.954404 29 C 1.501829 2.597176 3.442339 3.950766 4.717755 30 H 2.154218 3.261577 4.091255 4.345980 5.496127 31 H 2.144734 3.327517 4.276396 4.920519 5.372279 32 H 2.181136 2.840932 3.189447 3.743015 4.486990 33 H 1.091488 2.054846 3.544412 3.979675 4.453755 34 H 2.039896 1.094265 2.159800 2.525916 2.585706 6 7 8 9 10 6 H 0.000000 7 H 1.770174 0.000000 8 H 1.765070 1.771710 0.000000 9 Si 3.838003 2.971182 3.123943 0.000000 10 C 4.707539 3.919087 3.329905 1.896112 0.000000 11 H 5.686646 4.689557 4.303935 2.505202 1.096608 12 H 5.045103 4.607093 3.706197 2.525730 1.094388 13 H 4.390300 3.580540 2.776288 2.508430 1.096578 14 C 5.318227 4.628230 4.914154 1.899579 3.148979 15 H 6.200027 5.300068 5.609788 2.492189 3.302460 16 H 5.391277 4.712716 5.316620 2.499039 4.082655 17 H 5.650333 5.264050 5.275650 2.555808 3.486377 18 C 4.254946 2.724002 3.702818 1.903433 3.073553 19 C 4.604890 3.165566 4.562746 2.886279 4.397835 20 C 5.513381 3.963938 5.523052 4.201469 5.512971 21 C 6.058015 4.345682 5.767527 4.736075 5.632506 22 C 5.804260 4.035369 5.122813 4.218387 4.682831 23 C 4.944514 3.250817 4.067764 2.909602 3.302421 24 H 5.147299 3.585909 3.928489 3.038604 2.762579 25 H 6.538442 4.787757 5.703260 5.065096 5.203629 26 H 6.935887 5.249077 6.710963 5.823127 6.673451 27 H 6.073368 4.680464 6.334805 5.040352 6.494215 28 H 4.549251 3.448810 4.807978 2.999210 4.772017 29 C 5.178849 5.546334 4.749291 3.629906 3.801606 30 H 5.894969 6.276584 5.674077 4.243959 4.659490 31 H 5.817939 6.253862 5.203786 4.409617 4.138764 32 H 5.153030 5.164603 4.500741 2.825127 2.907637 33 H 4.439935 5.478566 4.543313 4.709984 5.110634 34 H 2.289215 3.594277 2.963706 3.964167 4.778748 11 12 13 14 15 11 H 0.000000 12 H 1.767991 0.000000 13 H 1.769026 1.762695 0.000000 14 C 3.344654 3.422388 4.095279 0.000000 15 H 3.126190 3.653069 4.299330 1.096921 0.000000 16 H 4.307609 4.436687 4.928484 1.096743 1.762932 17 H 3.772415 3.410081 4.487651 1.093087 1.770247 18 C 3.259369 4.047598 3.291163 3.014364 3.212968 19 C 4.584155 5.295092 4.663137 3.444536 3.702918 20 C 5.564840 6.491277 5.647135 4.738129 4.827045 21 C 5.536411 6.696695 5.591367 5.519855 5.446410 22 C 4.508428 5.775721 4.519543 5.271922 5.132932 23 C 3.227931 4.391701 3.212122 4.145846 4.093429 24 H 2.588842 3.840031 2.489742 4.419931 4.309890 25 H 4.918556 6.289704 4.904169 6.178747 5.953235 26 H 6.526545 7.747812 6.585344 6.552205 6.429606 27 H 6.570502 7.430900 6.670610 5.352868 5.478314 28 H 5.070984 5.518353 5.168411 3.159286 3.620202 29 C 4.543478 3.081302 4.479002 3.540372 4.291018 30 H 5.288623 3.998403 5.439236 3.672315 4.409524 31 H 4.834977 3.207218 4.723614 4.441350 5.056167 32 H 3.540814 2.269019 3.738300 2.696739 3.328214 33 H 6.080763 4.523634 5.427938 5.070843 6.022575 34 H 5.837654 4.650302 4.825892 4.887808 5.915259 16 17 18 19 20 16 H 0.000000 17 H 1.764364 0.000000 18 C 3.144314 4.012535 0.000000 19 C 3.097044 4.472129 1.408535 0.000000 20 C 4.333228 5.793989 2.448571 1.395241 0.000000 21 C 5.333799 6.599041 2.832853 2.417343 1.396469 22 C 5.368639 6.310385 2.447322 2.781502 2.411985 23 C 4.426968 5.120904 1.406366 2.401624 2.783334 24 H 4.931994 5.273424 2.163229 3.395487 3.870479 25 H 6.364896 7.191150 3.426668 3.868830 3.399551 26 H 6.311116 7.637854 3.919936 3.403813 2.158488 27 H 4.754266 6.369633 3.428502 2.155023 1.087336 28 H 2.523184 4.078852 2.167186 1.088819 2.139991 29 C 4.196614 2.754932 5.520117 6.250981 7.641326 30 H 4.162402 2.696557 6.068510 6.625379 8.016408 31 H 5.199528 3.647433 6.310411 7.168123 8.543885 32 H 3.533603 2.020892 4.711782 5.538022 6.909462 33 H 5.442229 4.476159 6.413333 6.983057 8.324570 34 H 5.047209 4.761222 5.202224 5.615736 6.820542 21 22 23 24 25 21 C 0.000000 22 C 1.394983 0.000000 23 C 2.418575 1.397019 0.000000 24 H 3.393936 2.142019 1.087358 0.000000 25 H 2.156033 1.087351 2.155765 2.459154 0.000000 26 H 1.087083 2.157689 3.405361 4.290053 2.487493 27 H 2.157342 3.399290 3.870651 4.957814 4.300916 28 H 3.393570 3.870075 3.396992 4.309796 4.957422 29 C 8.341644 7.828723 6.476211 6.328066 8.607481 30 H 8.836768 8.447312 7.137382 7.092666 9.284808 31 H 9.142662 8.507921 7.123774 6.826645 9.202929 32 H 7.532623 6.965812 5.606728 5.435796 7.721581 33 H 9.096927 8.687523 7.407732 7.335189 9.488818 34 H 7.577953 7.292416 6.174969 6.271580 8.111442 26 27 28 29 30 26 H 0.000000 27 H 2.488114 0.000000 28 H 4.288894 2.456921 0.000000 29 C 9.426193 8.302266 5.907863 0.000000 30 H 9.908696 8.577070 6.136813 1.099619 0.000000 31 H 10.229614 9.262651 6.909601 1.098312 1.759294 32 H 8.617108 7.631238 5.307953 1.088401 1.766701 33 H 10.148571 8.890263 6.545897 2.174622 2.581184 34 H 8.564239 7.343549 5.245637 3.496634 4.077861 31 32 33 34 31 H 0.000000 32 H 1.765477 0.000000 33 H 2.461807 3.095328 0.000000 34 H 4.111222 3.892431 2.236765 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1987954 0.3348215 0.3218525 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1216659165 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000892 -0.011214 0.002292 Rot= 1.000000 0.000232 -0.000125 -0.000370 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) = -796.926743309 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 -0.001064901 -0.001907382 0.001169130 2 6 0.003105065 0.003750051 -0.002771493 3 6 -0.005450694 0.002060782 0.002596598 4 1 0.003801427 -0.003613957 -0.000817000 5 6 0.000740612 0.001702566 -0.001550714 6 1 0.000061351 -0.000112743 -0.000041157 7 1 0.000003227 -0.000015774 -0.000050897 8 1 -0.000245356 0.000333312 -0.000115939 9 14 -0.000681883 -0.000882756 0.000706801 10 6 -0.000047369 0.000256829 0.000097648 11 1 -0.000088891 -0.000054350 0.000015307 12 1 -0.000058257 0.000074689 -0.000310229 13 1 0.000006778 0.000027993 -0.000036634 14 6 0.000126950 0.000408653 0.000018888 15 1 0.000082879 0.000008970 0.000057088 16 1 0.000064554 0.000092266 0.000061085 17 1 0.000546484 0.000608760 0.000633972 18 6 0.000006826 0.000086015 -0.000057078 19 6 0.000027862 -0.000027195 0.000039094 20 6 0.000016334 -0.000002151 -0.000011810 21 6 0.000010469 -0.000000770 -0.000008852 22 6 -0.000006896 -0.000006917 -0.000018911 23 6 -0.000004563 -0.000016394 0.000004484 24 1 0.000001564 0.000008847 0.000004730 25 1 0.000002396 -0.000000571 -0.000003515 26 1 0.000003670 -0.000004085 -0.000007249 27 1 0.000006001 -0.000009609 -0.000004747 28 1 0.000016337 0.000010987 0.000008471 29 6 -0.000491364 -0.000925888 0.000268817 30 1 0.000094839 -0.000010302 0.000027687 31 1 -0.000027466 0.000046833 -0.000098345 32 1 -0.000360032 -0.000750372 -0.000381655 33 1 0.000038586 0.000081358 -0.000019470 34 1 -0.000236539 -0.001217694 0.000595896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450694 RMS 0.001082986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387097 RMS 0.000822356 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 --- 0.00036 0.00072 0.00145 0.00197 0.00290 Eigenvalues --- 0.00424 0.01268 0.01615 0.01981 0.02008 Eigenvalues --- 0.02063 0.02137 0.02164 0.02238 0.02283 Eigenvalues --- 0.02383 0.02398 0.02503 0.02791 0.02925 Eigenvalues --- 0.03231 0.03469 0.03855 0.04547 0.04758 Eigenvalues --- 0.05005 0.05163 0.05359 0.05443 0.06153 Eigenvalues --- 0.06747 0.06917 0.07937 0.09956 0.11562 Eigenvalues --- 0.12290 0.12751 0.13248 0.13440 0.13587 Eigenvalues --- 0.13942 0.14254 0.14490 0.14787 0.14966 Eigenvalues --- 0.15287 0.15643 0.15941 0.15981 0.16065 Eigenvalues --- 0.16266 0.16436 0.16493 0.16672 0.17151 Eigenvalues --- 0.17309 0.18598 0.19742 0.19752 0.20089 Eigenvalues --- 0.20815 0.21913 0.22006 0.23308 0.27532 Eigenvalues --- 0.30627 0.32461 0.33548 0.33768 0.33841 Eigenvalues --- 0.33859 0.33988 0.34036 0.34070 0.34165 Eigenvalues --- 0.34258 0.34396 0.34553 0.34584 0.34659 Eigenvalues --- 0.34831 0.34893 0.35108 0.35125 0.35134 Eigenvalues --- 0.35159 0.35253 0.35571 0.41511 0.41631 Eigenvalues --- 0.45505 0.45751 0.46673 0.50257 0.62145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.17604234D-04 EMin= 3.58135106D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06003392 RMS(Int)= 0.00101882 Iteration 2 RMS(Cart)= 0.00204222 RMS(Int)= 0.00005307 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00005305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005305 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000301 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000329 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53256 0.00056 0.00000 0.00015 0.00015 2.53271 R2 2.83805 -0.00026 0.00000 -0.00025 -0.00025 2.83780 R3 2.06261 -0.00002 0.00000 -0.00004 -0.00004 2.06257 R4 2.87459 0.00079 0.00000 0.00153 0.00153 2.87612 R5 2.06786 0.00015 0.00000 -0.00023 -0.00023 2.06763 R6 2.09029 -0.00006 0.00000 -0.00024 -0.00024 2.09004 R7 2.93195 -0.00174 0.00000 0.00020 0.00020 2.93215 R8 3.64058 0.00120 0.00000 0.00295 0.00295 3.64353 R9 2.07492 0.00011 0.00000 0.00001 0.00001 2.07493 R10 2.06664 -0.00004 0.00000 -0.00071 -0.00071 2.06593 R11 2.07269 -0.00015 0.00000 0.00038 0.00038 2.07308 R12 3.58313 -0.00013 0.00000 -0.00099 -0.00099 3.58214 R13 3.58968 0.00058 0.00000 0.00146 0.00146 3.59114 R14 3.59697 0.00001 0.00000 -0.00045 -0.00045 3.59652 R15 2.07229 0.00002 0.00000 -0.00005 -0.00005 2.07224 R16 2.06809 0.00023 0.00000 0.00008 0.00008 2.06817 R17 2.07223 -0.00003 0.00000 0.00003 0.00003 2.07226 R18 2.07288 0.00002 0.00000 0.00007 0.00007 2.07295 R19 2.07254 0.00008 0.00000 -0.00001 -0.00001 2.07254 R20 2.06563 -0.00082 0.00000 -0.00017 -0.00017 2.06547 R21 2.66174 0.00003 0.00000 0.00001 0.00001 2.66176 R22 2.65765 0.00000 0.00000 -0.00017 -0.00017 2.65748 R23 2.63662 -0.00001 0.00000 0.00002 0.00002 2.63664 R24 2.05757 0.00000 0.00000 -0.00004 -0.00004 2.05753 R25 2.63894 -0.00001 0.00000 0.00003 0.00003 2.63897 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63614 0.00000 0.00000 0.00000 0.00000 2.63614 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63998 -0.00002 0.00000 0.00000 0.00000 2.63998 R30 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05481 0.00000 0.00000 0.00004 0.00004 2.05485 R32 2.07798 -0.00004 0.00000 0.00003 0.00003 2.07801 R33 2.07551 0.00001 0.00000 -0.00022 -0.00022 2.07529 R34 2.05678 -0.00059 0.00000 -0.00053 -0.00053 2.05625 A1 2.30391 0.00180 0.00000 0.00237 0.00236 2.30627 A2 2.00660 -0.00090 0.00000 -0.00158 -0.00159 2.00501 A3 1.97260 -0.00090 0.00000 -0.00071 -0.00071 1.97189 A4 2.37440 0.00350 0.00000 0.00356 0.00341 2.37781 A5 1.98027 -0.00136 0.00000 -0.00019 -0.00034 1.97993 A6 1.92458 -0.00198 0.00000 -0.00076 -0.00090 1.92368 A7 1.83497 0.00041 0.00000 0.00628 0.00574 1.84072 A8 1.89247 -0.00279 0.00000 -0.01323 -0.01331 1.87916 A9 2.16258 0.00279 0.00000 0.00084 0.00067 2.16325 A10 1.89277 -0.00171 0.00000 -0.03069 -0.03068 1.86209 A11 1.74676 0.00064 0.00000 0.03717 0.03712 1.78387 A12 1.91321 0.00041 0.00000 -0.00176 -0.00172 1.91150 A13 1.93332 0.00021 0.00000 -0.00117 -0.00117 1.93215 A14 1.95560 0.00011 0.00000 0.00115 0.00115 1.95675 A15 1.93805 -0.00062 0.00000 0.00121 0.00121 1.93926 A16 1.88049 -0.00006 0.00000 0.00037 0.00037 1.88086 A17 1.86865 0.00017 0.00000 -0.00055 -0.00055 1.86809 A18 1.88434 0.00022 0.00000 -0.00109 -0.00109 1.88325 A19 1.96994 -0.00045 0.00000 -0.00623 -0.00624 1.96371 A20 1.96013 0.00083 0.00000 0.00151 0.00152 1.96165 A21 1.85155 -0.00020 0.00000 0.00740 0.00741 1.85896 A22 1.95685 0.00012 0.00000 0.00080 0.00080 1.95765 A23 1.88465 0.00052 0.00000 0.00321 0.00322 1.88786 A24 1.83021 -0.00089 0.00000 -0.00611 -0.00612 1.82409 A25 1.93421 0.00023 0.00000 0.00163 0.00163 1.93584 A26 1.96302 -0.00037 0.00000 -0.00340 -0.00340 1.95962 A27 1.93841 -0.00001 0.00000 0.00054 0.00054 1.93894 A28 1.87789 0.00006 0.00000 0.00081 0.00081 1.87870 A29 1.87676 -0.00004 0.00000 0.00025 0.00025 1.87701 A30 1.86976 0.00013 0.00000 0.00028 0.00028 1.87004 A31 1.91324 -0.00025 0.00000 -0.00184 -0.00184 1.91140 A32 1.92212 -0.00015 0.00000 -0.00181 -0.00181 1.92031 A33 2.00019 0.00097 0.00000 0.00551 0.00551 2.00570 A34 1.86680 -0.00002 0.00000 -0.00072 -0.00072 1.86608 A35 1.88262 -0.00027 0.00000 -0.00069 -0.00069 1.88193 A36 1.87374 -0.00034 0.00000 -0.00079 -0.00079 1.87295 A37 2.10358 0.00010 0.00000 0.00047 0.00047 2.10405 A38 2.13543 -0.00008 0.00000 -0.00071 -0.00071 2.13472 A39 2.04411 -0.00002 0.00000 0.00023 0.00023 2.04434 A40 2.12391 0.00001 0.00000 -0.00019 -0.00019 2.12372 A41 2.09197 0.00001 0.00000 0.00007 0.00007 2.09204 A42 2.06731 -0.00003 0.00000 0.00012 0.00012 2.06742 A43 2.09390 -0.00001 0.00000 0.00003 0.00003 2.09393 A44 2.09365 0.00000 0.00000 -0.00005 -0.00005 2.09359 A45 2.09564 0.00000 0.00000 0.00002 0.00002 2.09566 A46 2.08656 0.00000 0.00000 0.00004 0.00004 2.08660 A47 2.09787 0.00000 0.00000 -0.00002 -0.00002 2.09785 A48 2.09875 0.00000 0.00000 -0.00001 -0.00001 2.09874 A49 2.09530 0.00001 0.00000 -0.00002 -0.00002 2.09527 A50 2.09566 0.00000 0.00000 -0.00004 -0.00004 2.09563 A51 2.09222 -0.00001 0.00000 0.00006 0.00006 2.09228 A52 2.12258 0.00001 0.00000 -0.00008 -0.00008 2.12250 A53 2.09067 0.00000 0.00000 -0.00025 -0.00025 2.09043 A54 2.06993 -0.00001 0.00000 0.00033 0.00033 2.07026 A55 1.93484 0.00000 0.00000 -0.00109 -0.00109 1.93375 A56 1.92302 -0.00011 0.00000 0.00104 0.00104 1.92406 A57 1.98551 0.00008 0.00000 0.00016 0.00016 1.98567 A58 1.85603 0.00001 0.00000 0.00017 0.00017 1.85620 A59 1.87959 0.00023 0.00000 -0.00051 -0.00051 1.87908 A60 1.87933 -0.00021 0.00000 0.00025 0.00025 1.87958 D1 -0.09670 -0.00059 0.00000 0.02281 0.02280 -0.07390 D2 -3.13048 -0.00247 0.00000 -0.01263 -0.01262 3.14009 D3 3.05890 0.00000 0.00000 0.01506 0.01505 3.07395 D4 0.02513 -0.00188 0.00000 -0.02038 -0.02037 0.00475 D5 1.97512 0.00015 0.00000 -0.01940 -0.01940 1.95572 D6 -2.25831 0.00010 0.00000 -0.01921 -0.01921 -2.27752 D7 -0.14615 -0.00020 0.00000 -0.01802 -0.01802 -0.16417 D8 -1.18027 -0.00044 0.00000 -0.01176 -0.01176 -1.19204 D9 0.86948 -0.00049 0.00000 -0.01158 -0.01158 0.85791 D10 2.98164 -0.00079 0.00000 -0.01039 -0.01039 2.97126 D11 -1.74533 -0.00439 0.00000 0.00000 0.00000 -1.74533 D12 2.51627 -0.00134 0.00000 0.03829 0.03834 2.55461 D13 0.23732 -0.00154 0.00000 0.05569 0.05571 0.29303 D14 1.29083 -0.00253 0.00000 0.03467 0.03465 1.32548 D15 -0.73075 0.00052 0.00000 0.07295 0.07299 -0.65776 D16 -3.00969 0.00032 0.00000 0.09035 0.09036 -2.91934 D17 0.87851 -0.00126 0.00000 -0.00843 -0.00836 0.87015 D18 2.97900 -0.00112 0.00000 -0.00799 -0.00792 2.97108 D19 -1.19547 -0.00120 0.00000 -0.00775 -0.00768 -1.20315 D20 -1.10523 0.00056 0.00000 0.00663 0.00649 -1.09874 D21 0.99526 0.00069 0.00000 0.00706 0.00693 1.00219 D22 3.10398 0.00062 0.00000 0.00730 0.00717 3.11115 D23 -2.99629 0.00045 0.00000 -0.02078 -0.02072 -3.01701 D24 -0.89580 0.00059 0.00000 -0.02034 -0.02028 -0.91608 D25 1.21292 0.00051 0.00000 -0.02010 -0.02004 1.19288 D26 1.06568 -0.00193 0.00000 -0.08945 -0.08952 0.97617 D27 -1.16721 -0.00243 0.00000 -0.08655 -0.08662 -1.25383 D28 3.12616 -0.00167 0.00000 -0.08431 -0.08439 3.04177 D29 3.09103 0.00061 0.00000 -0.04972 -0.04966 3.04136 D30 0.85814 0.00011 0.00000 -0.04682 -0.04677 0.81137 D31 -1.13168 0.00087 0.00000 -0.04458 -0.04453 -1.17621 D32 -1.20484 -0.00085 0.00000 -0.06726 -0.06723 -1.27207 D33 2.84546 -0.00135 0.00000 -0.06436 -0.06434 2.78112 D34 0.85564 -0.00059 0.00000 -0.06211 -0.06210 0.79354 D35 3.05474 -0.00030 0.00000 0.00324 0.00324 3.05798 D36 -1.12560 -0.00032 0.00000 0.00310 0.00310 -1.12250 D37 0.96980 -0.00041 0.00000 0.00151 0.00150 0.97130 D38 -0.99384 0.00057 0.00000 0.00074 0.00074 -0.99310 D39 1.10901 0.00056 0.00000 0.00059 0.00060 1.10960 D40 -3.07879 0.00047 0.00000 -0.00100 -0.00100 -3.07978 D41 1.01374 -0.00013 0.00000 -0.00430 -0.00430 1.00944 D42 3.11659 -0.00014 0.00000 -0.00445 -0.00445 3.11215 D43 -1.07120 -0.00024 0.00000 -0.00604 -0.00604 -1.07724 D44 -3.10255 0.00030 0.00000 -0.00968 -0.00968 -3.11223 D45 -1.05320 0.00004 0.00000 -0.01272 -0.01272 -1.06592 D46 1.06128 0.00017 0.00000 -0.01124 -0.01124 1.05004 D47 0.94084 0.00011 0.00000 -0.00309 -0.00308 0.93776 D48 2.99019 -0.00016 0.00000 -0.00613 -0.00612 2.98406 D49 -1.17851 -0.00003 0.00000 -0.00465 -0.00464 -1.18315 D50 -1.09969 -0.00004 0.00000 -0.00370 -0.00370 -1.10339 D51 0.94965 -0.00031 0.00000 -0.00674 -0.00674 0.94291 D52 3.06414 -0.00018 0.00000 -0.00526 -0.00526 3.05888 D53 1.13706 0.00026 0.00000 0.00208 0.00207 1.13912 D54 -2.01757 0.00027 0.00000 0.00198 0.00196 -2.01561 D55 -3.02984 -0.00010 0.00000 0.00055 0.00057 -3.02927 D56 0.09872 -0.00009 0.00000 0.00045 0.00046 0.09918 D57 -0.94038 -0.00017 0.00000 -0.00016 -0.00015 -0.94054 D58 2.18817 -0.00016 0.00000 -0.00026 -0.00026 2.18792 D59 3.13177 0.00001 0.00000 0.00010 0.00010 3.13187 D60 -0.00887 0.00001 0.00000 -0.00096 -0.00096 -0.00983 D61 0.00255 0.00000 0.00000 0.00021 0.00021 0.00276 D62 -3.13809 0.00000 0.00000 -0.00086 -0.00086 -3.13895 D63 -3.12837 -0.00001 0.00000 0.00032 0.00032 -3.12806 D64 0.01139 -0.00001 0.00000 0.00039 0.00039 0.01178 D65 0.00060 0.00000 0.00000 0.00022 0.00022 0.00082 D66 3.14037 0.00000 0.00000 0.00029 0.00029 3.14066 D67 -0.00393 0.00000 0.00000 -0.00045 -0.00045 -0.00437 D68 3.14093 0.00000 0.00000 -0.00044 -0.00044 3.14049 D69 3.13673 0.00000 0.00000 0.00060 0.00060 3.13733 D70 -0.00160 0.00000 0.00000 0.00061 0.00061 -0.00099 D71 0.00208 0.00000 0.00000 0.00026 0.00026 0.00233 D72 -3.13825 0.00000 0.00000 0.00012 0.00012 -3.13813 D73 3.14040 0.00000 0.00000 0.00025 0.00025 3.14065 D74 0.00007 0.00000 0.00000 0.00012 0.00012 0.00019 D75 0.00101 0.00000 0.00000 0.00016 0.00016 0.00117 D76 -3.14053 0.00000 0.00000 -0.00007 -0.00007 -3.14060 D77 3.14133 0.00000 0.00000 0.00029 0.00029 -3.14156 D78 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D79 -0.00237 0.00000 0.00000 -0.00041 -0.00041 -0.00278 D80 3.14103 0.00000 0.00000 -0.00048 -0.00048 3.14055 D81 3.13916 0.00000 0.00000 -0.00018 -0.00018 3.13899 D82 -0.00063 0.00000 0.00000 -0.00024 -0.00024 -0.00087 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.271725 0.001800 NO RMS Displacement 0.060243 0.001200 NO Predicted change in Energy=-3.833990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189803 0.091457 -0.125752 2 6 0 1.391821 -0.106968 0.432873 3 6 0 2.121741 0.385308 1.674365 4 1 0 2.798411 1.185518 1.320776 5 6 0 3.024738 -0.771061 2.179296 6 1 0 3.627763 -1.179769 1.357752 7 1 0 3.710240 -0.444530 2.965833 8 1 0 2.422933 -1.597092 2.578005 9 14 0 1.248595 1.223338 3.175295 10 6 0 -0.125910 0.144587 3.910330 11 1 0 -0.546755 0.606814 4.811290 12 1 0 -0.947674 -0.017402 3.205886 13 1 0 0.256614 -0.843339 4.193515 14 6 0 0.643991 2.979473 2.773077 15 1 0 0.183330 3.421697 3.665010 16 1 0 1.494731 3.617102 2.503799 17 1 0 -0.080191 3.041514 1.956771 18 6 0 2.584223 1.472329 4.508059 19 6 0 3.664711 2.347776 4.284171 20 6 0 4.650622 2.556668 5.249089 21 6 0 4.577872 1.893374 6.475840 22 6 0 3.517214 1.022281 6.725200 23 6 0 2.537152 0.816477 5.751143 24 1 0 1.721247 0.131728 5.969807 25 1 0 3.451783 0.502147 7.677827 26 1 0 5.342292 2.055887 7.231478 27 1 0 5.473202 3.238185 5.046111 28 1 0 3.743643 2.880722 3.338012 29 6 0 -1.014175 0.868408 0.323560 30 1 0 -1.180025 1.740938 -0.324806 31 1 0 -1.917357 0.248639 0.244933 32 1 0 -0.947314 1.226847 1.348769 33 1 0 0.042889 -0.403827 -1.087214 34 1 0 2.052424 -0.738581 -0.168641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340254 0.000000 3 C 2.656906 1.521979 0.000000 4 H 3.177145 2.106511 1.106004 0.000000 5 C 3.754202 2.481417 1.551628 2.148600 0.000000 6 H 3.954285 2.646836 2.194952 2.506746 1.098006 7 H 4.715788 3.450349 2.209039 2.488916 1.093242 8 H 3.892091 2.808069 2.199362 3.076447 1.097025 9 Si 3.646794 3.051411 1.928074 2.417147 2.850320 10 C 4.048759 3.802564 3.179532 4.042398 3.709646 11 H 5.018216 4.841291 4.124346 4.869160 4.645588 12 H 3.522146 3.629168 3.453844 4.362775 4.171563 13 H 4.419770 3.996669 3.366658 4.339311 3.424151 14 C 4.117053 3.944860 3.181289 3.157369 4.481856 15 H 5.045831 4.935448 4.115795 4.163482 5.278273 16 H 4.587760 4.262396 3.394936 3.001953 4.658562 17 H 3.621137 3.795000 3.461746 3.483613 4.921974 18 C 5.395577 4.530247 3.070069 3.207321 3.263432 19 C 6.050899 5.101402 3.611527 3.298943 3.816702 20 C 7.407096 6.396146 4.887607 4.554380 4.810500 21 C 8.129149 7.118268 5.600090 5.499293 5.288831 22 C 7.672915 6.736904 5.278638 5.454458 4.911604 23 C 6.369741 5.518019 4.120510 4.453381 3.939050 24 H 6.285123 5.551859 4.321518 4.887151 4.108782 25 H 8.467882 7.556708 6.150141 6.426973 5.660148 26 H 9.194343 8.155072 6.636587 6.493479 6.235964 27 H 8.035195 7.009257 5.544355 5.024546 5.503423 28 H 5.692753 4.785101 3.409601 2.799360 3.898072 29 C 1.501699 2.598486 3.448482 3.953583 4.737555 30 H 2.153332 3.256260 4.090975 4.341013 5.500972 31 H 2.145283 3.333533 4.286755 4.926830 5.404244 32 H 2.180907 2.844202 3.198952 3.746058 4.523119 33 H 1.091467 2.053876 3.545515 3.989654 4.438059 34 H 2.039646 1.094143 2.159769 2.544999 2.541507 6 7 8 9 10 6 H 0.000000 7 H 1.770115 0.000000 8 H 1.764877 1.770867 0.000000 9 Si 3.839118 2.980831 3.112981 0.000000 10 C 4.728598 3.994394 3.362311 1.895586 0.000000 11 H 5.704858 4.757420 4.320163 2.505966 1.096583 12 H 5.069647 4.683613 3.775003 2.522691 1.094430 13 H 4.418075 3.686975 2.805522 2.508377 1.096593 14 C 5.310869 4.600308 4.914024 1.900351 3.150027 15 H 6.193630 5.279740 5.602289 2.491464 3.300797 16 H 5.373381 4.649603 5.296686 2.498318 4.082054 17 H 5.650396 5.247673 5.307375 2.560514 3.494376 18 C 4.248180 2.705683 3.629389 1.903197 3.076524 19 C 4.583543 3.088213 4.473812 2.886448 4.400297 20 C 5.490875 3.886485 5.417657 4.201449 5.515947 21 C 6.044977 4.305662 5.658642 4.735676 5.636104 22 C 5.802650 4.040004 5.025712 4.217687 4.686811 23 C 4.947355 3.274786 3.988379 2.908765 3.306348 24 H 5.160027 3.648565 3.871111 3.037155 2.766514 25 H 6.542413 4.813095 5.610127 5.064282 5.207857 26 H 6.921686 5.206861 6.597099 5.822724 6.677150 27 H 6.043836 4.582355 6.227004 5.040522 6.496954 28 H 4.519120 3.346182 4.729979 2.999777 4.773617 29 C 5.178047 5.570055 4.793217 3.657662 3.765348 30 H 5.871657 6.286436 5.705267 4.291481 4.647135 31 H 5.833274 6.289169 5.261946 4.422705 4.081084 32 H 5.169450 5.205882 4.565547 2.856261 2.899583 33 H 4.408091 5.466106 4.530157 4.719150 5.030377 34 H 2.237458 3.558055 2.901446 3.959441 4.707773 11 12 13 14 15 11 H 0.000000 12 H 1.768532 0.000000 13 H 1.769178 1.762921 0.000000 14 C 3.346894 3.420816 4.096534 0.000000 15 H 3.125787 3.649297 4.298281 1.096958 0.000000 16 H 4.307437 4.434849 4.927839 1.096740 1.762489 17 H 3.780704 3.416106 4.495391 1.092998 1.769764 18 C 3.262528 4.048364 3.298336 3.007681 3.205473 19 C 4.587510 5.294418 4.669750 3.436160 3.695495 20 C 5.568333 6.491644 5.655227 4.728899 4.818120 21 C 5.539654 6.698905 5.601061 5.510488 5.435857 22 C 4.511264 5.779423 4.530064 5.263581 5.122181 23 C 3.230753 4.395191 3.222119 4.139020 4.084067 24 H 2.590695 3.845080 2.500224 4.414659 4.301299 25 H 4.921005 6.294713 4.915269 6.170689 5.942159 26 H 6.529777 7.750328 6.595366 6.542505 6.418724 27 H 6.574126 7.430540 6.678214 5.343678 5.470271 28 H 5.074319 5.515889 5.172996 3.152260 3.615994 29 C 4.519583 3.016104 4.418317 3.634039 4.372481 30 H 5.297806 3.951142 5.399781 3.802353 4.538978 31 H 4.781052 3.127028 4.637873 4.517685 5.116455 32 H 3.540330 2.235405 3.718560 2.762717 3.385365 33 H 6.013437 4.422809 5.303296 5.168161 6.102294 34 H 5.776290 4.572539 4.718507 4.945838 5.958046 16 17 18 19 20 16 H 0.000000 17 H 1.763779 0.000000 18 C 3.131150 4.008804 0.000000 19 C 3.080541 4.463447 1.408541 0.000000 20 C 4.315181 5.784031 2.448453 1.395250 0.000000 21 C 5.315459 6.590733 2.832680 2.417386 1.396485 22 C 5.351987 6.305278 2.447188 2.781603 2.412025 23 C 4.413093 5.118450 1.406278 2.401723 2.783358 24 H 4.920605 5.274134 2.163018 3.395481 3.870531 25 H 6.348509 7.187051 3.426565 3.868926 3.399565 26 H 6.292223 7.628716 3.919757 3.403835 2.158485 27 H 4.736577 6.357898 3.428403 2.154998 1.087337 28 H 2.509138 4.068831 2.167218 1.088797 2.140055 29 C 4.313162 2.874386 5.551866 6.306104 7.694217 30 H 4.321494 2.847232 6.131745 6.714343 8.107414 31 H 5.300128 3.755759 6.319485 7.202869 8.573618 32 H 3.607075 2.101091 4.744800 5.580667 6.951101 33 H 5.583107 4.599062 6.425373 7.038515 8.375229 34 H 5.140518 4.832653 5.200236 5.652664 6.852817 21 22 23 24 25 21 C 0.000000 22 C 1.394984 0.000000 23 C 2.418559 1.397019 0.000000 24 H 3.394080 2.142242 1.087381 0.000000 25 H 2.156006 1.087345 2.155797 2.459533 0.000000 26 H 1.087077 2.157677 3.405339 4.290241 2.487440 27 H 2.157373 3.399333 3.870675 4.957869 4.300927 28 H 3.393635 3.870157 3.397047 4.309687 4.957499 29 C 8.376878 7.844626 6.486392 6.317067 8.611862 30 H 8.912093 8.501947 7.182562 7.115412 9.329008 31 H 9.149719 8.492759 7.105171 6.784342 9.172778 32 H 7.566954 6.991414 5.629459 5.447430 7.741719 33 H 9.112793 8.668248 7.380625 7.273599 9.448137 34 H 7.579855 7.264385 6.139790 6.208676 8.066268 26 27 28 29 30 26 H 0.000000 27 H 2.488131 0.000000 28 H 4.288952 2.456981 0.000000 29 C 9.462246 8.366862 5.981067 0.000000 30 H 9.986853 8.680664 6.241623 1.099633 0.000000 31 H 10.236233 9.306399 6.967204 1.098196 1.759322 32 H 8.651746 7.677164 5.357002 1.088118 1.766153 33 H 10.165358 8.964944 6.638258 2.173995 2.583951 34 H 8.567033 7.396623 5.315655 3.496956 4.076901 31 32 33 34 31 H 0.000000 32 H 1.765313 0.000000 33 H 2.458230 3.094126 0.000000 34 H 4.111546 3.894081 2.234740 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2055643 0.3340288 0.3202036 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5675255471 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.003249 0.006968 0.000629 Rot= 1.000000 -0.000387 0.000063 0.000354 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) = -796.927097842 A.U. after 12 cycles NFock= 12 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 -0.000758557 -0.001472162 0.000960554 2 6 0.001592414 0.002216039 -0.002018074 3 6 -0.001840825 0.000278572 0.001114295 4 1 0.001107720 -0.001164614 -0.000311326 5 6 0.000150958 0.000075050 0.000020394 6 1 0.000018201 -0.000009734 0.000020377 7 1 0.000026386 0.000005355 0.000037280 8 1 -0.000056169 0.000056608 -0.000032686 9 14 -0.000122815 0.000112355 -0.000051288 10 6 -0.000032244 0.000061537 -0.000021002 11 1 -0.000009861 0.000008023 -0.000012176 12 1 0.000023072 0.000005561 -0.000046737 13 1 -0.000015500 -0.000010070 -0.000016008 14 6 0.000003477 -0.000063098 0.000017399 15 1 -0.000001900 0.000001037 -0.000006377 16 1 0.000002451 0.000006240 -0.000020634 17 1 -0.000084483 -0.000132601 -0.000085423 18 6 -0.000015595 -0.000131697 0.000023905 19 6 0.000020402 -0.000014557 0.000062007 20 6 -0.000008407 0.000006513 -0.000034871 21 6 -0.000009407 -0.000023460 0.000017907 22 6 0.000024438 0.000010166 0.000008496 23 6 -0.000009329 0.000003992 -0.000023448 24 1 0.000003475 0.000003298 0.000023496 25 1 0.000001677 -0.000003036 -0.000000918 26 1 0.000005453 -0.000004515 -0.000004774 27 1 0.000005852 -0.000006831 0.000002591 28 1 0.000018886 0.000013955 -0.000016692 29 6 0.000017188 0.000065770 -0.000007160 30 1 0.000011443 -0.000023353 0.000007723 31 1 0.000016320 0.000007487 0.000011011 32 1 0.000096369 0.000198182 0.000335659 33 1 -0.000022418 -0.000035086 0.000011144 34 1 -0.000158672 -0.000040924 0.000035358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216039 RMS 0.000473959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426958 RMS 0.000242827 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= -3.55D-04 DEPred=-3.83D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.2561D+00 7.8706D-01 Trust test= 9.25D-01 RLast= 2.62D-01 DXMaxT set to 7.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00072 0.00144 0.00197 0.00292 Eigenvalues --- 0.00420 0.01268 0.01608 0.01981 0.02007 Eigenvalues --- 0.02063 0.02137 0.02164 0.02234 0.02283 Eigenvalues --- 0.02383 0.02398 0.02503 0.02791 0.02923 Eigenvalues --- 0.03230 0.03467 0.03878 0.04539 0.04762 Eigenvalues --- 0.05005 0.05164 0.05350 0.05447 0.06159 Eigenvalues --- 0.06752 0.06914 0.07937 0.09910 0.11570 Eigenvalues --- 0.12280 0.12749 0.13250 0.13441 0.13584 Eigenvalues --- 0.13949 0.14261 0.14497 0.14787 0.14974 Eigenvalues --- 0.15290 0.15645 0.15939 0.15981 0.16065 Eigenvalues --- 0.16267 0.16431 0.16485 0.16662 0.17151 Eigenvalues --- 0.17309 0.18600 0.19740 0.19756 0.20090 Eigenvalues --- 0.20759 0.21910 0.22006 0.23307 0.27469 Eigenvalues --- 0.30892 0.32460 0.33549 0.33786 0.33839 Eigenvalues --- 0.33859 0.33987 0.34037 0.34070 0.34177 Eigenvalues --- 0.34258 0.34396 0.34552 0.34588 0.34674 Eigenvalues --- 0.34824 0.34913 0.35108 0.35125 0.35134 Eigenvalues --- 0.35159 0.35253 0.35572 0.41511 0.41633 Eigenvalues --- 0.45506 0.45751 0.46673 0.53369 0.63979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.31456442D-05 EMin= 3.58747439D-04 Quartic linear search produced a step of -0.01099. Iteration 1 RMS(Cart)= 0.01517709 RMS(Int)= 0.00012888 Iteration 2 RMS(Cart)= 0.00014985 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53271 -0.00018 0.00000 0.00010 0.00009 2.53281 R2 2.83780 0.00010 0.00000 0.00011 0.00011 2.83791 R3 2.06257 0.00001 0.00000 0.00007 0.00007 2.06264 R4 2.87612 -0.00013 -0.00002 0.00077 0.00075 2.87688 R5 2.06763 -0.00009 0.00000 -0.00038 -0.00038 2.06725 R6 2.09004 -0.00006 0.00000 -0.00015 -0.00015 2.08990 R7 2.93215 0.00000 0.00000 -0.00016 -0.00016 2.93199 R8 3.64353 -0.00009 -0.00003 0.00064 0.00061 3.64414 R9 2.07493 0.00000 0.00000 0.00003 0.00003 2.07496 R10 2.06593 0.00005 0.00001 0.00003 0.00004 2.06597 R11 2.07308 -0.00003 0.00000 -0.00002 -0.00002 2.07306 R12 3.58214 -0.00005 0.00001 0.00003 0.00004 3.58217 R13 3.59114 -0.00013 -0.00002 0.00003 0.00002 3.59116 R14 3.59652 0.00004 0.00000 -0.00008 -0.00008 3.59644 R15 2.07224 -0.00001 0.00000 -0.00002 -0.00002 2.07222 R16 2.06817 0.00001 0.00000 -0.00013 -0.00013 2.06804 R17 2.07226 0.00000 0.00000 0.00005 0.00005 2.07231 R18 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R19 2.07254 0.00001 0.00000 0.00002 0.00002 2.07255 R20 2.06547 0.00012 0.00000 0.00014 0.00014 2.06561 R21 2.66176 0.00003 0.00000 0.00020 0.00020 2.66195 R22 2.65748 0.00001 0.00000 -0.00011 -0.00011 2.65737 R23 2.63664 -0.00002 0.00000 -0.00018 -0.00018 2.63646 R24 2.05753 0.00002 0.00000 0.00008 0.00008 2.05761 R25 2.63897 0.00000 0.00000 0.00013 0.00013 2.63911 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63614 -0.00002 0.00000 -0.00016 -0.00016 2.63598 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63998 0.00002 0.00000 0.00017 0.00017 2.64015 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05485 0.00000 0.00000 0.00001 0.00001 2.05487 R32 2.07801 -0.00003 0.00000 -0.00014 -0.00015 2.07786 R33 2.07529 -0.00002 0.00000 0.00012 0.00012 2.07541 R34 2.05625 0.00038 0.00001 0.00013 0.00014 2.05638 A1 2.30627 -0.00083 -0.00003 -0.00020 -0.00023 2.30605 A2 2.00501 0.00042 0.00002 0.00046 0.00048 2.00549 A3 1.97189 0.00041 0.00001 -0.00025 -0.00024 1.97165 A4 2.37781 -0.00143 -0.00004 -0.00225 -0.00230 2.37551 A5 1.97993 0.00065 0.00000 0.00058 0.00057 1.98050 A6 1.92368 0.00081 0.00001 0.00218 0.00218 1.92586 A7 1.84072 0.00007 -0.00006 0.00053 0.00048 1.84120 A8 1.87916 0.00046 0.00015 0.00083 0.00097 1.88013 A9 2.16325 -0.00082 -0.00001 -0.00361 -0.00362 2.15963 A10 1.86209 -0.00067 0.00034 -0.00249 -0.00216 1.85993 A11 1.78387 0.00065 -0.00041 0.00444 0.00403 1.78790 A12 1.91150 0.00024 0.00002 0.00037 0.00039 1.91189 A13 1.93215 0.00006 0.00001 0.00032 0.00033 1.93248 A14 1.95675 0.00002 -0.00001 -0.00024 -0.00026 1.95649 A15 1.93926 -0.00012 -0.00001 -0.00021 -0.00022 1.93903 A16 1.88086 -0.00002 0.00000 0.00016 0.00016 1.88101 A17 1.86809 0.00003 0.00001 0.00003 0.00004 1.86814 A18 1.88325 0.00004 0.00001 -0.00005 -0.00003 1.88322 A19 1.96371 0.00001 0.00007 -0.00132 -0.00126 1.96245 A20 1.96165 -0.00010 -0.00002 -0.00101 -0.00103 1.96062 A21 1.85896 0.00006 -0.00008 0.00198 0.00190 1.86086 A22 1.95765 -0.00007 -0.00001 0.00003 0.00002 1.95767 A23 1.88786 -0.00003 -0.00004 0.00033 0.00029 1.88815 A24 1.82409 0.00015 0.00007 0.00032 0.00039 1.82447 A25 1.93584 0.00002 -0.00002 0.00053 0.00051 1.93635 A26 1.95962 -0.00008 0.00004 -0.00061 -0.00057 1.95905 A27 1.93894 0.00002 -0.00001 -0.00024 -0.00024 1.93870 A28 1.87870 0.00003 -0.00001 0.00048 0.00047 1.87917 A29 1.87701 0.00000 0.00000 0.00003 0.00002 1.87703 A30 1.87004 0.00001 0.00000 -0.00017 -0.00018 1.86986 A31 1.91140 0.00004 0.00002 0.00027 0.00029 1.91169 A32 1.92031 0.00006 0.00002 0.00016 0.00018 1.92049 A33 2.00570 -0.00022 -0.00006 -0.00056 -0.00062 2.00508 A34 1.86608 0.00000 0.00001 0.00031 0.00032 1.86640 A35 1.88193 0.00006 0.00001 -0.00016 -0.00015 1.88178 A36 1.87295 0.00007 0.00001 0.00003 0.00004 1.87299 A37 2.10405 0.00000 -0.00001 -0.00020 -0.00020 2.10385 A38 2.13472 0.00003 0.00001 0.00022 0.00022 2.13494 A39 2.04434 -0.00003 0.00000 -0.00004 -0.00004 2.04430 A40 2.12372 0.00002 0.00000 0.00005 0.00006 2.12377 A41 2.09204 0.00000 0.00000 -0.00008 -0.00008 2.09197 A42 2.06742 -0.00003 0.00000 0.00002 0.00002 2.06744 A43 2.09393 0.00000 0.00000 -0.00003 -0.00003 2.09390 A44 2.09359 0.00000 0.00000 0.00013 0.00013 2.09372 A45 2.09566 0.00000 0.00000 -0.00010 -0.00010 2.09556 A46 2.08660 0.00000 0.00000 0.00000 0.00000 2.08660 A47 2.09785 0.00000 0.00000 -0.00013 -0.00013 2.09772 A48 2.09874 0.00001 0.00000 0.00013 0.00013 2.09887 A49 2.09527 0.00001 0.00000 0.00004 0.00004 2.09532 A50 2.09563 -0.00001 0.00000 0.00001 0.00001 2.09564 A51 2.09228 0.00000 0.00000 -0.00005 -0.00006 2.09223 A52 2.12250 0.00000 0.00000 -0.00003 -0.00003 2.12247 A53 2.09043 0.00002 0.00000 0.00019 0.00020 2.09062 A54 2.07026 -0.00002 0.00000 -0.00016 -0.00017 2.07009 A55 1.93375 -0.00002 0.00001 -0.00154 -0.00153 1.93222 A56 1.92406 0.00002 -0.00001 0.00044 0.00043 1.92450 A57 1.98567 -0.00005 0.00000 0.00076 0.00075 1.98642 A58 1.85620 0.00001 0.00000 0.00002 0.00002 1.85621 A59 1.87908 0.00000 0.00001 -0.00027 -0.00027 1.87881 A60 1.87958 0.00005 0.00000 0.00059 0.00059 1.88016 D1 -0.07390 0.00048 -0.00025 0.01139 0.01113 -0.06276 D2 3.14009 -0.00026 0.00014 0.00098 0.00113 3.14121 D3 3.07395 0.00047 -0.00017 0.00806 0.00790 3.08185 D4 0.00475 -0.00027 0.00022 -0.00234 -0.00211 0.00264 D5 1.95572 0.00001 0.00021 0.01416 0.01437 1.97009 D6 -2.27752 0.00002 0.00021 0.01351 0.01372 -2.26380 D7 -0.16417 0.00006 0.00020 0.01513 0.01533 -0.14884 D8 -1.19204 0.00002 0.00013 0.01743 0.01756 -1.17447 D9 0.85791 0.00003 0.00013 0.01679 0.01691 0.87482 D10 2.97126 0.00007 0.00011 0.01840 0.01852 2.98978 D11 -1.74533 -0.00117 0.00000 0.00000 0.00000 -1.74533 D12 2.55461 -0.00064 -0.00042 0.00222 0.00180 2.55641 D13 0.29303 -0.00074 -0.00061 0.00421 0.00360 0.29663 D14 1.32548 -0.00044 -0.00038 0.01013 0.00975 1.33524 D15 -0.65776 0.00008 -0.00080 0.01235 0.01155 -0.64621 D16 -2.91934 -0.00002 -0.00099 0.01434 0.01335 -2.90599 D17 0.87015 0.00016 0.00009 0.00005 0.00015 0.87029 D18 2.97108 0.00018 0.00009 0.00032 0.00040 2.97148 D19 -1.20315 0.00016 0.00008 -0.00006 0.00002 -1.20312 D20 -1.09874 0.00018 -0.00007 0.00024 0.00017 -1.09858 D21 1.00219 0.00021 -0.00008 0.00050 0.00042 1.00261 D22 3.11115 0.00019 -0.00008 0.00012 0.00004 3.11119 D23 -3.01701 -0.00035 0.00023 -0.00383 -0.00360 -3.02061 D24 -0.91608 -0.00033 0.00022 -0.00357 -0.00335 -0.91942 D25 1.19288 -0.00035 0.00022 -0.00395 -0.00373 1.18915 D26 0.97617 -0.00004 0.00098 -0.01648 -0.01549 0.96068 D27 -1.25383 0.00014 0.00095 -0.01455 -0.01360 -1.26743 D28 3.04177 -0.00003 0.00093 -0.01557 -0.01464 3.02713 D29 3.04136 0.00013 0.00055 -0.01404 -0.01350 3.02787 D30 0.81137 0.00031 0.00051 -0.01212 -0.01161 0.79976 D31 -1.17621 0.00014 0.00049 -0.01314 -0.01265 -1.18887 D32 -1.27207 -0.00022 0.00074 -0.01460 -0.01386 -1.28593 D33 2.78112 -0.00004 0.00071 -0.01268 -0.01197 2.76915 D34 0.79354 -0.00021 0.00068 -0.01370 -0.01301 0.78052 D35 3.05798 0.00010 -0.00004 0.00625 0.00622 3.06419 D36 -1.12250 0.00010 -0.00003 0.00682 0.00679 -1.11571 D37 0.97130 0.00007 -0.00002 0.00602 0.00601 0.97731 D38 -0.99310 -0.00009 -0.00001 0.00379 0.00378 -0.98932 D39 1.10960 -0.00009 -0.00001 0.00436 0.00435 1.11395 D40 -3.07978 -0.00012 0.00001 0.00356 0.00357 -3.07621 D41 1.00944 0.00004 0.00005 0.00439 0.00443 1.01387 D42 3.11215 0.00003 0.00005 0.00496 0.00500 3.11715 D43 -1.07724 0.00001 0.00007 0.00416 0.00422 -1.07301 D44 -3.11223 -0.00010 0.00011 0.00026 0.00036 -3.11186 D45 -1.06592 -0.00005 0.00014 0.00089 0.00103 -1.06489 D46 1.05004 -0.00007 0.00012 0.00066 0.00078 1.05082 D47 0.93776 0.00003 0.00003 0.00289 0.00292 0.94068 D48 2.98406 0.00008 0.00007 0.00352 0.00359 2.98765 D49 -1.18315 0.00006 0.00005 0.00329 0.00334 -1.17982 D50 -1.10339 0.00001 0.00004 0.00230 0.00234 -1.10106 D51 0.94291 0.00006 0.00007 0.00293 0.00301 0.94592 D52 3.05888 0.00004 0.00006 0.00270 0.00275 3.06163 D53 1.13912 -0.00001 -0.00002 -0.00281 -0.00284 1.13629 D54 -2.01561 -0.00003 -0.00002 -0.00427 -0.00429 -2.01990 D55 -3.02927 0.00002 -0.00001 -0.00309 -0.00310 -3.03237 D56 0.09918 0.00001 -0.00001 -0.00454 -0.00455 0.09463 D57 -0.94054 0.00000 0.00000 -0.00273 -0.00273 -0.94327 D58 2.18792 -0.00001 0.00000 -0.00418 -0.00418 2.18374 D59 3.13187 -0.00001 0.00000 -0.00121 -0.00121 3.13066 D60 -0.00983 -0.00001 0.00001 -0.00128 -0.00127 -0.01110 D61 0.00276 0.00000 0.00000 0.00016 0.00016 0.00292 D62 -3.13895 0.00000 0.00001 0.00010 0.00011 -3.13884 D63 -3.12806 0.00001 0.00000 0.00125 0.00125 -3.12681 D64 0.01178 0.00000 0.00000 0.00089 0.00089 0.01267 D65 0.00082 0.00000 0.00000 -0.00015 -0.00015 0.00067 D66 3.14066 -0.00001 0.00000 -0.00051 -0.00051 3.14014 D67 -0.00437 0.00000 0.00000 -0.00007 -0.00006 -0.00443 D68 3.14049 0.00000 0.00000 0.00003 0.00004 3.14053 D69 3.13733 0.00000 -0.00001 0.00000 -0.00001 3.13733 D70 -0.00099 0.00000 -0.00001 0.00010 0.00009 -0.00090 D71 0.00233 0.00000 0.00000 -0.00005 -0.00005 0.00228 D72 -3.13813 0.00000 0.00000 0.00003 0.00002 -3.13811 D73 3.14065 0.00000 0.00000 -0.00015 -0.00015 3.14050 D74 0.00019 0.00000 0.00000 -0.00007 -0.00008 0.00012 D75 0.00117 0.00000 0.00000 0.00006 0.00006 0.00123 D76 -3.14060 0.00000 0.00000 0.00018 0.00018 -3.14042 D77 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D78 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00003 D79 -0.00278 0.00000 0.00000 0.00004 0.00005 -0.00273 D80 3.14055 0.00001 0.00001 0.00040 0.00040 3.14095 D81 3.13899 0.00000 0.00000 -0.00008 -0.00007 3.13891 D82 -0.00087 0.00001 0.00000 0.00028 0.00028 -0.00059 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.085379 0.001800 NO RMS Displacement 0.015169 0.001200 NO Predicted change in Energy=-1.164864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180323 0.080251 -0.114748 2 6 0 1.388145 -0.111445 0.433734 3 6 0 2.124946 0.390811 1.667629 4 1 0 2.795228 1.192487 1.305539 5 6 0 3.039654 -0.756754 2.171304 6 1 0 3.639497 -1.165538 1.347450 7 1 0 3.728476 -0.421455 2.951256 8 1 0 2.446405 -1.584778 2.578574 9 14 0 1.251791 1.226511 3.170264 10 6 0 -0.126274 0.147465 3.898218 11 1 0 -0.552625 0.609470 4.796686 12 1 0 -0.943460 -0.015323 3.188756 13 1 0 0.255331 -0.840194 4.183677 14 6 0 0.650347 2.984195 2.770039 15 1 0 0.189770 3.426231 3.662107 16 1 0 1.502122 3.620767 2.501498 17 1 0 -0.073524 3.047831 1.953479 18 6 0 2.584020 1.470418 4.507303 19 6 0 3.668108 2.342471 4.286945 20 6 0 4.651009 2.548930 5.255313 21 6 0 4.571618 1.886621 6.482264 22 6 0 3.507363 1.019087 6.728225 23 6 0 2.530219 0.815646 5.750617 24 1 0 1.711229 0.133862 5.967036 25 1 0 3.436660 0.499896 7.680987 26 1 0 5.333768 2.047348 7.240571 27 1 0 5.476447 3.227809 5.055110 28 1 0 3.752182 2.874563 3.340699 29 6 0 -1.017951 0.864892 0.336637 30 1 0 -1.197367 1.719468 -0.331594 31 1 0 -1.920679 0.241118 0.290113 32 1 0 -0.933878 1.250917 1.350578 33 1 0 0.023275 -0.425778 -1.069029 34 1 0 2.042410 -0.751156 -0.165776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340304 0.000000 3 C 2.656101 1.522377 0.000000 4 H 3.176793 2.107170 1.105926 0.000000 5 C 3.755314 2.482550 1.551543 2.146819 0.000000 6 H 3.956753 2.648504 2.195132 2.504961 1.098021 7 H 4.716087 3.451257 2.208797 2.486794 1.093264 8 H 3.893768 2.809086 2.199116 3.074979 1.097014 9 Si 3.640503 3.049150 1.928394 2.420858 2.850915 10 C 4.025222 3.789874 3.178479 4.043417 3.717922 11 H 4.993943 4.829250 4.124099 4.871974 4.654425 12 H 3.490725 3.610508 3.448751 4.356959 4.177335 13 H 4.396510 3.984522 3.367689 4.343563 3.436432 14 C 4.120172 3.947867 3.180470 3.155233 4.479059 15 H 5.045821 4.936967 4.115413 4.163104 5.276523 16 H 4.596428 4.268260 3.393502 2.999831 4.651421 17 H 3.626090 3.798305 3.460453 3.477336 4.920791 18 C 5.392002 4.530604 3.072467 3.220737 3.259569 19 C 6.054518 5.105602 3.612637 3.312577 3.804745 20 C 7.410733 6.400899 4.889780 4.569965 4.799492 21 C 8.128162 7.121200 5.603960 5.516871 5.283817 22 C 7.666608 6.737195 5.283506 5.471995 4.913033 23 C 6.361237 5.516619 4.124988 4.468888 3.942518 24 H 6.271733 5.548151 4.326902 4.901560 4.118919 25 H 8.458919 7.555979 6.155726 6.444955 5.665103 26 H 9.193922 8.158515 6.640658 6.511496 6.230844 27 H 8.042604 7.015836 5.545823 5.038924 5.489175 28 H 5.701445 4.791175 3.408238 2.808384 3.880933 29 C 1.501756 2.598453 3.445880 3.947964 4.739187 30 H 2.152228 3.259270 4.098779 4.347267 5.508950 31 H 2.145694 3.330652 4.276335 4.916907 5.398105 32 H 2.181532 2.844015 3.193228 3.729835 4.526952 33 H 1.091504 2.054257 3.545861 3.992628 4.439352 34 H 2.039905 1.093941 2.161545 2.551323 2.540959 6 7 8 9 10 6 H 0.000000 7 H 1.770246 0.000000 8 H 1.764907 1.770853 0.000000 9 Si 3.840012 2.982906 3.111358 0.000000 10 C 4.734070 4.009926 3.370579 1.895605 0.000000 11 H 5.711547 4.774542 4.327693 2.506373 1.096572 12 H 5.071183 4.695565 3.785062 2.522225 1.094362 13 H 4.427484 3.709035 2.816304 2.508228 1.096622 14 C 5.308396 4.594145 4.913044 1.900360 3.150074 15 H 6.192140 5.275646 5.601487 2.491700 3.302414 16 H 5.367393 4.636647 5.291059 2.498474 4.082441 17 H 5.648564 5.242777 5.310542 2.560123 3.492408 18 C 4.248173 2.703747 3.615683 1.903155 3.076830 19 C 4.576852 3.070341 4.453580 2.886335 4.400738 20 C 5.485602 3.870780 5.395624 4.201298 5.516446 21 C 6.045729 4.301874 5.639676 4.735646 5.636679 22 C 5.808854 4.048400 5.012519 4.217786 4.687428 23 C 4.954137 3.286741 3.978809 2.908851 3.306782 24 H 5.171772 3.670503 3.869868 3.037581 2.767058 25 H 6.551984 4.827463 5.600097 5.064409 5.208459 26 H 6.922577 5.202901 6.577494 5.822690 6.677795 27 H 6.035116 4.560563 6.202853 5.040393 6.497492 28 H 4.506458 3.319031 4.708675 2.999513 4.773920 29 C 5.180368 5.569514 4.798847 3.648553 3.740942 30 H 5.876879 6.294807 5.715260 4.301673 4.637860 31 H 5.831998 6.279621 5.257602 4.396685 4.030767 32 H 5.172526 5.205434 4.579897 2.844117 2.891418 33 H 4.411766 5.467287 4.529884 4.712845 5.002450 34 H 2.238806 3.559131 2.896480 3.957955 4.693267 11 12 13 14 15 11 H 0.000000 12 H 1.768773 0.000000 13 H 1.769208 1.762776 0.000000 14 C 3.345708 3.422376 4.096384 0.000000 15 H 3.126110 3.654116 4.298687 1.096956 0.000000 16 H 4.307874 4.435577 4.927919 1.096748 1.762704 17 H 3.776105 3.415496 4.494293 1.093074 1.769723 18 C 3.265504 4.048347 3.296431 3.008105 3.204995 19 C 4.591047 5.294504 4.667662 3.437978 3.696457 20 C 5.572222 6.491852 5.653013 4.729835 4.817740 21 C 5.543479 6.699304 5.599050 5.510141 5.433625 22 C 4.514657 5.779936 4.528505 5.262264 5.118774 23 C 3.233639 4.395462 3.220594 4.137677 4.081021 24 H 2.592480 3.845577 2.499758 4.412557 4.297352 25 H 4.923981 6.295318 4.914048 6.168686 5.937771 26 H 6.533735 7.750833 6.593408 6.542000 6.416186 27 H 6.578160 7.430773 6.675934 5.345291 5.470721 28 H 5.077589 5.515757 5.170879 3.155796 3.619174 29 C 4.491526 2.985785 4.396394 3.632645 4.367813 30 H 5.286497 3.932790 5.389794 3.825404 4.559258 31 H 4.724030 3.069666 4.589564 4.503852 5.096006 32 H 3.525971 2.232119 3.716640 2.743883 3.367157 33 H 5.984146 4.385405 5.274136 5.172966 6.103224 34 H 5.762946 4.550797 4.703119 4.950728 5.961169 16 17 18 19 20 16 H 0.000000 17 H 1.763871 0.000000 18 C 3.133330 4.009089 0.000000 19 C 3.084374 4.465692 1.408645 0.000000 20 C 4.318313 5.785519 2.448500 1.395155 0.000000 21 C 5.317478 6.590573 2.832709 2.417345 1.396555 22 C 5.353032 6.303710 2.447193 2.781552 2.412015 23 C 4.413894 5.116678 1.406219 2.401733 2.783406 24 H 4.920588 5.271167 2.163092 3.395591 3.870583 25 H 6.348966 7.184546 3.426539 3.868872 3.399570 26 H 6.294122 7.628442 3.919785 3.403737 2.158471 27 H 4.740318 6.360400 3.428505 2.154992 1.087339 28 H 2.514726 4.073134 2.167300 1.088840 2.140017 29 C 4.316507 2.875993 5.543944 6.304548 7.691974 30 H 4.350699 2.872130 6.146206 6.737350 8.130501 31 H 5.294130 3.749187 6.291915 7.185047 8.553730 32 H 3.588161 2.081489 4.731671 5.567048 6.937057 33 H 5.595549 4.605527 6.422496 7.045173 8.382250 34 H 5.149754 4.837429 5.202539 5.660402 6.861747 21 22 23 24 25 21 C 0.000000 22 C 1.394902 0.000000 23 C 2.418595 1.397109 0.000000 24 H 3.394032 2.142226 1.087388 0.000000 25 H 2.155939 1.087342 2.155843 2.459415 0.000000 26 H 1.087076 2.157678 3.405428 4.290235 2.487488 27 H 2.157376 3.399274 3.870726 4.957922 4.300869 28 H 3.393662 3.870150 3.397063 4.309823 4.957489 29 C 8.369943 7.832920 6.473262 6.299541 8.597456 30 H 8.929603 8.512700 7.190626 7.116658 9.336113 31 H 9.121422 8.456841 7.068075 6.740157 9.131980 32 H 7.553067 6.978356 5.616919 5.436551 7.729147 33 H 9.113542 8.661620 7.371125 7.257312 9.437735 34 H 7.586251 7.266849 6.139751 6.205185 8.067264 26 27 28 29 30 26 H 0.000000 27 H 2.487989 0.000000 28 H 4.288905 2.457047 0.000000 29 C 9.455519 8.368068 5.984758 0.000000 30 H 10.005045 8.708127 6.270408 1.099556 0.000000 31 H 10.207759 9.292093 6.958625 1.098261 1.759324 32 H 8.637692 7.663154 5.343778 1.088190 1.765975 33 H 10.166963 8.977241 6.651518 2.173908 2.576016 34 H 8.574302 7.408267 5.325836 3.497119 4.077700 31 32 33 34 31 H 0.000000 32 H 1.765802 0.000000 33 H 2.463935 3.095471 0.000000 34 H 4.110781 3.894344 2.235765 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2070110 0.3343879 0.3202900 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7961406122 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001205 0.001468 -0.001694 Rot= 1.000000 -0.000136 0.000149 0.000079 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) = -796.927112185 A.U. after 10 cycles NFock= 10 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 -0.000628428 -0.001261639 0.000868733 2 6 0.001155166 0.001784085 -0.001439767 3 6 -0.001526337 0.000433454 0.000740195 4 1 0.000966415 -0.000922320 -0.000215660 5 6 0.000024192 -0.000073536 0.000025659 6 1 -0.000006270 0.000011698 0.000001482 7 1 -0.000006031 -0.000022070 -0.000001490 8 1 -0.000020404 -0.000001657 -0.000005224 9 14 -0.000014887 0.000015400 -0.000027099 10 6 0.000016118 0.000002383 -0.000009510 11 1 -0.000009076 0.000008229 -0.000005405 12 1 0.000009302 0.000015170 -0.000013425 13 1 -0.000008615 -0.000001349 -0.000001136 14 6 -0.000018042 -0.000023387 0.000035352 15 1 0.000011950 0.000008978 -0.000005161 16 1 0.000004417 0.000002780 -0.000001913 17 1 -0.000001718 -0.000017758 -0.000025182 18 6 -0.000014995 -0.000019956 0.000008730 19 6 -0.000036465 -0.000020986 0.000006652 20 6 0.000019293 -0.000006269 0.000027108 21 6 0.000023313 0.000013238 -0.000016071 22 6 -0.000020734 -0.000012818 -0.000011501 23 6 0.000006150 0.000000853 0.000021882 24 1 0.000005537 -0.000000606 0.000000335 25 1 0.000002239 -0.000007050 -0.000001389 26 1 -0.000000080 -0.000012290 0.000002965 27 1 0.000002621 -0.000008533 -0.000007507 28 1 0.000014010 0.000003154 -0.000004721 29 6 0.000061568 0.000024778 -0.000031951 30 1 -0.000018725 0.000001746 -0.000001788 31 1 -0.000011587 0.000012750 0.000006935 32 1 0.000027271 0.000058937 0.000081263 33 1 0.000001997 -0.000006015 0.000008119 34 1 -0.000009164 0.000020605 -0.000009512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784085 RMS 0.000373981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053512 RMS 0.000134907 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= -1.43D-05 DEPred=-1.16D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 1.3237D+00 1.9614D-01 Trust test= 1.23D+00 RLast= 6.54D-02 DXMaxT set to 7.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00072 0.00123 0.00197 0.00291 Eigenvalues --- 0.00381 0.01268 0.01606 0.01980 0.02009 Eigenvalues --- 0.02065 0.02137 0.02164 0.02282 0.02319 Eigenvalues --- 0.02383 0.02399 0.02503 0.02811 0.02931 Eigenvalues --- 0.03278 0.03480 0.03861 0.04536 0.04762 Eigenvalues --- 0.04999 0.05165 0.05351 0.05446 0.06164 Eigenvalues --- 0.06755 0.06915 0.07935 0.09943 0.11572 Eigenvalues --- 0.12296 0.12755 0.13265 0.13442 0.13595 Eigenvalues --- 0.13968 0.14271 0.14501 0.14795 0.14971 Eigenvalues --- 0.15297 0.15644 0.15938 0.15980 0.16065 Eigenvalues --- 0.16272 0.16433 0.16478 0.16665 0.17147 Eigenvalues --- 0.17344 0.18599 0.19732 0.19765 0.20091 Eigenvalues --- 0.20736 0.21908 0.22007 0.23307 0.27662 Eigenvalues --- 0.30846 0.32455 0.33545 0.33774 0.33836 Eigenvalues --- 0.33859 0.33988 0.34036 0.34070 0.34155 Eigenvalues --- 0.34257 0.34396 0.34551 0.34588 0.34688 Eigenvalues --- 0.34824 0.34903 0.35106 0.35125 0.35134 Eigenvalues --- 0.35159 0.35253 0.35611 0.41513 0.41634 Eigenvalues --- 0.45508 0.45752 0.46673 0.50149 0.61982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.41025630D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33081 -0.33081 Iteration 1 RMS(Cart)= 0.01028465 RMS(Int)= 0.00007626 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53281 -0.00005 0.00003 -0.00001 0.00003 2.53283 R2 2.83791 0.00000 0.00004 -0.00011 -0.00007 2.83783 R3 2.06264 0.00000 0.00002 0.00000 0.00002 2.06267 R4 2.87688 -0.00006 0.00025 0.00014 0.00039 2.87726 R5 2.06725 -0.00001 -0.00013 0.00002 -0.00011 2.06714 R6 2.08990 -0.00001 -0.00005 -0.00008 -0.00013 2.08977 R7 2.93199 0.00007 -0.00005 0.00046 0.00041 2.93240 R8 3.64414 -0.00002 0.00020 0.00008 0.00028 3.64441 R9 2.07496 -0.00001 0.00001 -0.00004 -0.00003 2.07493 R10 2.06597 -0.00001 0.00001 -0.00007 -0.00005 2.06592 R11 2.07306 0.00001 -0.00001 0.00001 0.00000 2.07306 R12 3.58217 -0.00003 0.00001 -0.00012 -0.00010 3.58207 R13 3.59116 -0.00003 0.00001 0.00018 0.00019 3.59135 R14 3.59644 0.00000 -0.00003 -0.00007 -0.00009 3.59635 R15 2.07222 0.00000 -0.00001 0.00000 0.00000 2.07222 R16 2.06804 0.00000 -0.00004 -0.00007 -0.00011 2.06793 R17 2.07231 0.00000 0.00002 0.00000 0.00002 2.07233 R18 2.07295 -0.00001 0.00000 0.00000 0.00000 2.07294 R19 2.07255 0.00000 0.00001 0.00001 0.00001 2.07257 R20 2.06561 0.00002 0.00005 -0.00003 0.00002 2.06563 R21 2.66195 -0.00001 0.00006 -0.00004 0.00003 2.66198 R22 2.65737 0.00001 -0.00004 0.00000 -0.00004 2.65733 R23 2.63646 0.00001 -0.00006 0.00005 -0.00001 2.63645 R24 2.05761 0.00001 0.00003 0.00000 0.00003 2.05764 R25 2.63911 -0.00002 0.00004 -0.00006 -0.00001 2.63909 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63598 0.00002 -0.00005 0.00005 0.00000 2.63598 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64015 -0.00001 0.00006 -0.00002 0.00003 2.64019 R30 2.05478 0.00000 0.00000 0.00000 -0.00001 2.05477 R31 2.05487 -0.00001 0.00000 -0.00003 -0.00003 2.05484 R32 2.07786 0.00000 -0.00005 0.00000 -0.00005 2.07781 R33 2.07541 0.00001 0.00004 0.00011 0.00015 2.07557 R34 2.05638 0.00010 0.00004 -0.00007 -0.00002 2.05636 A1 2.30605 -0.00019 -0.00007 0.00048 0.00040 2.30645 A2 2.00549 0.00008 0.00016 -0.00022 -0.00007 2.00542 A3 1.97165 0.00011 -0.00008 -0.00025 -0.00033 1.97132 A4 2.37551 -0.00029 -0.00076 0.00045 -0.00032 2.37519 A5 1.98050 0.00016 0.00019 -0.00025 -0.00007 1.98043 A6 1.92586 0.00015 0.00072 -0.00015 0.00057 1.92642 A7 1.84120 0.00004 0.00016 0.00108 0.00125 1.84244 A8 1.88013 -0.00008 0.00032 -0.00111 -0.00079 1.87934 A9 2.15963 -0.00009 -0.00120 -0.00124 -0.00243 2.15720 A10 1.85993 -0.00040 -0.00071 0.00075 0.00004 1.85997 A11 1.78790 0.00036 0.00133 0.00146 0.00280 1.79070 A12 1.91189 0.00010 0.00013 -0.00038 -0.00026 1.91163 A13 1.93248 -0.00001 0.00011 -0.00023 -0.00012 1.93236 A14 1.95649 0.00003 -0.00009 0.00028 0.00020 1.95669 A15 1.93903 -0.00002 -0.00007 -0.00015 -0.00022 1.93881 A16 1.88101 -0.00001 0.00005 0.00000 0.00005 1.88106 A17 1.86814 0.00001 0.00001 0.00008 0.00010 1.86823 A18 1.88322 0.00000 -0.00001 0.00002 0.00001 1.88322 A19 1.96245 -0.00003 -0.00042 -0.00102 -0.00144 1.96101 A20 1.96062 -0.00001 -0.00034 -0.00006 -0.00040 1.96022 A21 1.86086 0.00004 0.00063 0.00130 0.00193 1.86279 A22 1.95767 0.00000 0.00001 0.00045 0.00046 1.95813 A23 1.88815 0.00000 0.00010 0.00020 0.00029 1.88845 A24 1.82447 0.00001 0.00013 -0.00077 -0.00064 1.82383 A25 1.93635 0.00001 0.00017 0.00015 0.00032 1.93667 A26 1.95905 -0.00003 -0.00019 -0.00033 -0.00051 1.95853 A27 1.93870 0.00001 -0.00008 0.00002 -0.00006 1.93864 A28 1.87917 0.00001 0.00016 0.00007 0.00022 1.87939 A29 1.87703 0.00000 0.00001 0.00002 0.00002 1.87705 A30 1.86986 0.00001 -0.00006 0.00009 0.00003 1.86990 A31 1.91169 0.00002 0.00010 0.00029 0.00039 1.91208 A32 1.92049 0.00001 0.00006 -0.00069 -0.00063 1.91986 A33 2.00508 -0.00004 -0.00020 0.00058 0.00037 2.00545 A34 1.86640 -0.00001 0.00011 -0.00022 -0.00011 1.86629 A35 1.88178 0.00001 -0.00005 0.00022 0.00017 1.88194 A36 1.87299 0.00001 0.00001 -0.00022 -0.00021 1.87278 A37 2.10385 -0.00003 -0.00007 -0.00022 -0.00029 2.10356 A38 2.13494 0.00003 0.00007 0.00026 0.00033 2.13527 A39 2.04430 -0.00001 -0.00001 -0.00004 -0.00005 2.04425 A40 2.12377 0.00001 0.00002 0.00007 0.00009 2.12386 A41 2.09197 0.00000 -0.00003 0.00002 -0.00001 2.09196 A42 2.06744 -0.00002 0.00001 -0.00008 -0.00008 2.06737 A43 2.09390 0.00000 -0.00001 -0.00003 -0.00004 2.09386 A44 2.09372 -0.00001 0.00004 -0.00005 -0.00001 2.09371 A45 2.09556 0.00001 -0.00003 0.00009 0.00005 2.09562 A46 2.08660 -0.00001 0.00000 -0.00003 -0.00003 2.08657 A47 2.09772 0.00001 -0.00004 0.00006 0.00002 2.09774 A48 2.09887 0.00000 0.00004 -0.00003 0.00001 2.09887 A49 2.09532 0.00001 0.00001 0.00004 0.00006 2.09537 A50 2.09564 -0.00001 0.00000 -0.00005 -0.00004 2.09560 A51 2.09223 0.00000 -0.00002 0.00000 -0.00002 2.09221 A52 2.12247 0.00000 -0.00001 -0.00001 -0.00002 2.12245 A53 2.09062 0.00000 0.00007 -0.00003 0.00004 2.09066 A54 2.07009 0.00000 -0.00005 0.00004 -0.00001 2.07008 A55 1.93222 0.00001 -0.00051 -0.00051 -0.00101 1.93121 A56 1.92450 0.00002 0.00014 0.00038 0.00053 1.92502 A57 1.98642 -0.00002 0.00025 0.00033 0.00058 1.98700 A58 1.85621 -0.00002 0.00001 -0.00020 -0.00020 1.85602 A59 1.87881 0.00000 -0.00009 -0.00012 -0.00020 1.87860 A60 1.88016 0.00001 0.00019 0.00008 0.00027 1.88044 D1 -0.06276 0.00034 0.00368 0.00363 0.00731 -0.05545 D2 3.14121 -0.00023 0.00037 0.00246 0.00284 -3.13913 D3 3.08185 0.00033 0.00261 0.00208 0.00469 3.08654 D4 0.00264 -0.00024 -0.00070 0.00092 0.00022 0.00286 D5 1.97009 0.00001 0.00475 0.00774 0.01249 1.98258 D6 -2.26380 0.00001 0.00454 0.00742 0.01195 -2.25185 D7 -0.14884 0.00001 0.00507 0.00803 0.01310 -0.13574 D8 -1.17447 0.00002 0.00581 0.00926 0.01507 -1.15941 D9 0.87482 0.00002 0.00560 0.00894 0.01453 0.88935 D10 2.98978 0.00003 0.00613 0.00955 0.01568 3.00546 D11 -1.74533 -0.00105 0.00000 0.00000 0.00000 -1.74533 D12 2.55641 -0.00059 0.00060 -0.00088 -0.00028 2.55613 D13 0.29663 -0.00057 0.00119 0.00216 0.00335 0.29997 D14 1.33524 -0.00049 0.00323 0.00113 0.00436 1.33960 D15 -0.64621 -0.00002 0.00382 0.00026 0.00408 -0.64213 D16 -2.90599 -0.00001 0.00442 0.00329 0.00771 -2.89828 D17 0.87029 -0.00002 0.00005 0.00224 0.00229 0.87259 D18 2.97148 -0.00002 0.00013 0.00227 0.00240 2.97389 D19 -1.20312 -0.00002 0.00001 0.00239 0.00239 -1.20073 D20 -1.09858 0.00015 0.00005 0.00115 0.00121 -1.09737 D21 1.00261 0.00015 0.00014 0.00118 0.00132 1.00394 D22 3.11119 0.00016 0.00001 0.00130 0.00131 3.11250 D23 -3.02061 -0.00012 -0.00119 -0.00072 -0.00191 -3.02253 D24 -0.91942 -0.00012 -0.00111 -0.00070 -0.00180 -0.92123 D25 1.18915 -0.00012 -0.00123 -0.00058 -0.00181 1.18734 D26 0.96068 -0.00015 -0.00512 -0.00577 -0.01089 0.94978 D27 -1.26743 -0.00011 -0.00450 -0.00548 -0.00998 -1.27741 D28 3.02713 -0.00014 -0.00484 -0.00529 -0.01013 3.01700 D29 3.02787 0.00018 -0.00447 -0.00378 -0.00825 3.01962 D30 0.79976 0.00021 -0.00384 -0.00349 -0.00733 0.79243 D31 -1.18887 0.00019 -0.00419 -0.00330 -0.00748 -1.19635 D32 -1.28593 -0.00006 -0.00458 -0.00238 -0.00697 -1.29289 D33 2.76915 -0.00002 -0.00396 -0.00209 -0.00605 2.76310 D34 0.78052 -0.00005 -0.00431 -0.00190 -0.00620 0.77432 D35 3.06419 0.00003 0.00206 0.00259 0.00465 3.06884 D36 -1.11571 0.00002 0.00225 0.00255 0.00480 -1.11092 D37 0.97731 0.00002 0.00199 0.00246 0.00445 0.98175 D38 -0.98932 0.00000 0.00125 0.00203 0.00328 -0.98604 D39 1.11395 -0.00001 0.00144 0.00200 0.00343 1.11739 D40 -3.07621 -0.00002 0.00118 0.00190 0.00308 -3.07313 D41 1.01387 0.00000 0.00147 0.00146 0.00293 1.01681 D42 3.11715 -0.00001 0.00166 0.00143 0.00308 3.12023 D43 -1.07301 -0.00001 0.00140 0.00133 0.00273 -1.07028 D44 -3.11186 -0.00003 0.00012 -0.01079 -0.01067 -3.12253 D45 -1.06489 -0.00003 0.00034 -0.01128 -0.01094 -1.07584 D46 1.05082 -0.00004 0.00026 -0.01170 -0.01144 1.03938 D47 0.94068 0.00001 0.00097 -0.00972 -0.00875 0.93193 D48 2.98765 0.00002 0.00119 -0.01021 -0.00903 2.97863 D49 -1.17982 0.00001 0.00110 -0.01063 -0.00952 -1.18934 D50 -1.10106 0.00001 0.00077 -0.00972 -0.00895 -1.11000 D51 0.94592 0.00002 0.00099 -0.01022 -0.00923 0.93669 D52 3.06163 0.00001 0.00091 -0.01063 -0.00972 3.05191 D53 1.13629 0.00001 -0.00094 -0.00049 -0.00142 1.13486 D54 -2.01990 0.00001 -0.00142 -0.00070 -0.00212 -2.02202 D55 -3.03237 0.00000 -0.00103 -0.00086 -0.00188 -3.03425 D56 0.09463 0.00000 -0.00151 -0.00108 -0.00258 0.09205 D57 -0.94327 0.00000 -0.00090 -0.00065 -0.00155 -0.94481 D58 2.18374 0.00000 -0.00138 -0.00086 -0.00225 2.18149 D59 3.13066 0.00000 -0.00040 -0.00024 -0.00064 3.13002 D60 -0.01110 0.00000 -0.00042 -0.00044 -0.00086 -0.01197 D61 0.00292 0.00000 0.00005 -0.00003 0.00002 0.00294 D62 -3.13884 0.00000 0.00003 -0.00024 -0.00020 -3.13905 D63 -3.12681 0.00000 0.00041 0.00025 0.00066 -3.12614 D64 0.01267 0.00000 0.00029 0.00046 0.00075 0.01342 D65 0.00067 0.00000 -0.00005 0.00004 -0.00001 0.00065 D66 3.14014 0.00000 -0.00017 0.00024 0.00007 3.14022 D67 -0.00443 0.00000 -0.00002 -0.00003 -0.00005 -0.00448 D68 3.14053 0.00000 0.00001 -0.00010 -0.00008 3.14044 D69 3.13733 0.00000 0.00000 0.00017 0.00017 3.13750 D70 -0.00090 0.00000 0.00003 0.00011 0.00014 -0.00076 D71 0.00228 0.00000 -0.00002 0.00008 0.00007 0.00235 D72 -3.13811 0.00000 0.00001 -0.00003 -0.00002 -3.13813 D73 3.14050 0.00000 -0.00005 0.00015 0.00010 3.14060 D74 0.00012 0.00000 -0.00002 0.00004 0.00001 0.00013 D75 0.00123 0.00000 0.00002 -0.00008 -0.00006 0.00117 D76 -3.14042 0.00000 0.00006 -0.00019 -0.00013 -3.14055 D77 -3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14155 D78 -0.00003 0.00000 0.00003 -0.00008 -0.00004 -0.00007 D79 -0.00273 0.00000 0.00002 0.00002 0.00003 -0.00270 D80 3.14095 0.00000 0.00013 -0.00019 -0.00005 3.14090 D81 3.13891 0.00000 -0.00002 0.00013 0.00010 3.13902 D82 -0.00059 0.00000 0.00009 -0.00008 0.00002 -0.00057 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.057344 0.001800 NO RMS Displacement 0.010283 0.001200 NO Predicted change in Energy=-2.007030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173560 0.072265 -0.107593 2 6 0 1.384904 -0.114228 0.434917 3 6 0 2.126927 0.394962 1.663079 4 1 0 2.793493 1.197196 1.295611 5 6 0 3.046885 -0.749119 2.165788 6 1 0 3.644700 -1.157875 1.340470 7 1 0 3.737684 -0.410466 2.942495 8 1 0 2.457300 -1.577863 2.576901 9 14 0 1.254624 1.228894 3.167377 10 6 0 -0.125372 0.148973 3.890213 11 1 0 -0.555624 0.610473 4.787079 12 1 0 -0.939394 -0.014232 3.177310 13 1 0 0.255867 -0.838464 4.176963 14 6 0 0.655684 2.988141 2.769804 15 1 0 0.185650 3.425711 3.659134 16 1 0 1.510035 3.626284 2.513421 17 1 0 -0.059399 3.055726 1.945837 18 6 0 2.584442 1.469770 4.507294 19 6 0 3.670297 2.340253 4.289350 20 6 0 4.651363 2.545396 5.259846 21 6 0 4.568269 1.883321 6.486670 22 6 0 3.502226 1.017317 6.730270 23 6 0 2.526939 0.815182 5.750515 24 1 0 1.706559 0.134532 5.965166 25 1 0 3.428716 0.498233 7.682874 26 1 0 5.328961 2.042973 7.246664 27 1 0 5.478234 3.223034 5.061357 28 1 0 3.757380 2.872033 3.343183 29 6 0 -1.021714 0.861873 0.342953 30 1 0 -1.211910 1.701614 -0.340880 31 1 0 -1.923133 0.234741 0.320458 32 1 0 -0.926464 1.269667 1.347325 33 1 0 0.011020 -0.441561 -1.056788 34 1 0 2.035878 -0.758112 -0.163602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340317 0.000000 3 C 2.656135 1.522582 0.000000 4 H 3.177813 2.108258 1.105859 0.000000 5 C 3.754854 2.482173 1.551760 2.146989 0.000000 6 H 3.957138 2.648755 2.195224 2.504581 1.098004 7 H 4.715829 3.451272 2.209107 2.487630 1.093235 8 H 3.891644 2.807197 2.199149 3.075010 1.097015 9 Si 3.637570 3.047506 1.928541 2.423351 2.850951 10 C 4.009700 3.780117 3.177025 4.043576 3.720676 11 H 4.977870 4.819975 4.123336 4.873518 4.658083 12 H 3.469400 3.596260 3.444222 4.352333 4.177758 13 H 4.381052 3.975192 3.367762 4.345762 3.441307 14 C 4.124825 3.950716 3.180248 3.154513 4.477699 15 H 5.043211 4.936087 4.115609 4.165737 5.276927 16 H 4.613775 4.281036 3.397805 3.005128 4.650474 17 H 3.629309 3.797039 3.455379 3.466398 4.916729 18 C 5.390969 4.531247 3.074750 3.230001 3.258830 19 C 6.058386 5.109223 3.614339 3.322324 3.800313 20 C 7.414613 6.404943 4.892226 4.580882 4.795975 21 C 8.128818 7.123744 5.607351 5.528806 5.283405 22 C 7.663517 6.737575 5.287267 5.483628 4.915498 23 C 6.356709 5.515763 4.128405 4.479192 3.945587 24 H 6.263574 5.545178 4.330414 4.910746 4.124632 25 H 8.453926 7.555473 6.159809 6.456717 5.669208 26 H 9.194941 8.161434 6.644199 6.523724 6.230486 27 H 8.048910 7.021156 5.547752 5.049030 5.483957 28 H 5.708793 4.796291 3.408373 2.815441 3.873475 29 C 1.501717 2.598662 3.445966 3.946619 4.740414 30 H 2.151448 3.262298 4.107436 4.356121 5.516050 31 H 2.146101 3.328361 4.269811 4.911599 5.392059 32 H 2.181882 2.844306 3.191866 3.721022 4.531322 33 H 1.091517 2.054236 3.546056 3.995179 4.438025 34 H 2.039826 1.093882 2.162090 2.554704 2.539346 6 7 8 9 10 6 H 0.000000 7 H 1.770240 0.000000 8 H 1.764956 1.770836 0.000000 9 Si 3.840145 2.983901 3.110142 0.000000 10 C 4.735238 4.016758 3.372973 1.895550 0.000000 11 H 5.713920 4.783023 4.330290 2.506567 1.096571 12 H 5.069104 4.699703 3.787211 2.521741 1.094303 13 H 4.430790 3.718891 2.820145 2.508137 1.096631 14 C 5.307226 4.591195 4.912375 1.900458 3.150594 15 H 6.192776 5.277004 5.600659 2.492094 3.299567 16 H 5.368499 4.630537 5.290037 2.498073 4.081887 17 H 5.642805 5.236951 5.310571 2.560494 3.497737 18 C 4.249404 2.704413 3.609800 1.903107 3.077074 19 C 4.575308 3.063497 4.444714 2.886073 4.400923 20 C 5.485352 3.865494 5.386407 4.201123 5.516877 21 C 6.048572 4.302616 5.632254 4.735634 5.637359 22 C 5.813922 4.054780 5.007724 4.217901 4.688220 23 C 4.958915 3.294404 3.975342 2.909046 3.307463 24 H 5.178273 3.682260 3.869916 3.038009 2.767961 25 H 6.558615 4.836568 5.596855 5.064608 5.209395 26 H 6.925698 5.203595 6.569900 5.822674 6.678529 27 H 6.033176 4.552078 6.192511 5.040103 6.497833 28 H 4.501523 3.306923 4.698827 2.999100 4.773894 29 C 5.181683 5.570308 4.800664 3.646064 3.727561 30 H 5.881349 6.303960 5.721146 4.314524 4.636098 31 H 5.829285 6.271859 5.250263 4.380802 3.997806 32 H 5.175765 5.207849 4.590222 2.841020 2.892056 33 H 4.411755 5.466558 4.525391 4.709622 4.983990 34 H 2.238382 3.558770 2.891357 3.956510 4.682652 11 12 13 14 15 11 H 0.000000 12 H 1.768868 0.000000 13 H 1.769231 1.762758 0.000000 14 C 3.345141 3.424117 4.096689 0.000000 15 H 3.122068 3.651176 4.296076 1.096954 0.000000 16 H 4.304832 4.437770 4.926894 1.096756 1.762635 17 H 3.781290 3.422800 4.499115 1.093084 1.769837 18 C 3.267520 4.048277 3.295350 3.007396 3.209250 19 C 4.593287 5.294288 4.666391 3.437538 3.703803 20 C 5.574957 6.491935 5.651861 4.728824 4.824917 21 C 5.546443 6.699770 5.598185 5.508543 5.438867 22 C 4.517484 5.780624 4.527930 5.260441 5.121710 23 C 3.236095 4.395996 3.219997 4.136180 4.082936 24 H 2.594587 3.846471 2.499780 4.411095 4.296837 25 H 4.926783 6.296278 4.913771 6.166653 5.939536 26 H 6.536816 7.751388 6.592574 6.540271 6.421525 27 H 6.580893 7.430712 6.674657 5.344472 5.478938 28 H 5.079517 5.515227 5.169485 3.156384 3.628173 29 C 4.475567 2.967813 4.384403 3.636520 4.362115 30 H 5.283679 3.923780 5.386768 3.849599 4.574472 31 H 4.686359 3.031721 4.557679 4.497866 5.077008 32 H 3.521927 2.235488 3.721421 2.734921 3.351087 33 H 5.964784 4.360446 5.254487 5.178924 6.101328 34 H 5.753100 4.535119 4.692057 4.954212 5.961630 16 17 18 19 20 16 H 0.000000 17 H 1.763748 0.000000 18 C 3.127368 4.008268 0.000000 19 C 3.078073 4.462576 1.408659 0.000000 20 C 4.310349 5.782246 2.448564 1.395147 0.000000 21 C 5.308241 6.588551 2.832759 2.417304 1.396548 22 C 5.343908 6.303259 2.447174 2.781456 2.411988 23 C 4.406265 5.117104 1.406198 2.401690 2.783446 24 H 4.913807 5.273233 2.163084 3.395561 3.870609 25 H 6.339502 7.184797 3.426513 3.868773 3.399530 26 H 6.284478 7.626196 3.919834 3.403711 2.158475 27 H 4.732991 6.356087 3.428550 2.154979 1.087340 28 H 2.511565 4.068675 2.167321 1.088855 2.139976 29 C 4.331587 2.882408 5.542169 6.306712 7.693756 30 H 4.388664 2.896718 6.162048 6.758908 8.152181 31 H 5.300782 3.751442 6.274801 7.174381 8.541702 32 H 3.584682 2.073650 4.727780 5.561643 6.931627 33 H 5.616119 4.609960 6.421425 7.050531 8.387762 34 H 5.163902 4.835833 5.204004 5.665684 6.867876 21 22 23 24 25 21 C 0.000000 22 C 1.394902 0.000000 23 C 2.418651 1.397126 0.000000 24 H 3.394056 2.142222 1.087374 0.000000 25 H 2.155911 1.087339 2.155845 2.459395 0.000000 26 H 1.087075 2.157683 3.405475 4.290243 2.487455 27 H 2.157403 3.399274 3.870767 4.957949 4.300862 28 H 3.393613 3.870069 3.397039 4.309823 4.957406 29 C 8.368782 7.828666 6.468141 6.291405 8.591449 30 H 8.947565 8.525989 7.202073 7.123161 9.346880 31 H 9.103751 8.434016 7.044542 6.711738 9.105871 32 H 7.548611 6.975175 5.614324 5.435605 7.726700 33 H 9.114678 8.657662 7.365367 7.246694 9.431095 34 H 7.590540 7.268273 6.139478 6.202182 8.067564 26 27 28 29 30 26 H 0.000000 27 H 2.488050 0.000000 28 H 4.288867 2.456963 0.000000 29 C 9.454485 8.371842 5.990147 0.000000 30 H 10.023490 8.732521 6.295716 1.099530 0.000000 31 H 10.189941 9.283655 6.954164 1.098343 1.759239 32 H 8.633108 7.657013 5.337548 1.088177 1.765812 33 H 10.168615 8.986178 6.661446 2.173651 2.569296 34 H 8.579191 7.416168 5.332829 3.497116 4.077966 31 32 33 34 31 H 0.000000 32 H 1.766034 0.000000 33 H 2.468834 3.096278 0.000000 34 H 4.110212 3.894901 2.235628 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2081511 0.3344419 0.3202465 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8664978783 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000520 0.000925 -0.000472 Rot= 1.000000 -0.000064 0.000055 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) = -796.927114473 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 -0.000551479 -0.001101466 0.000772229 2 6 0.001036365 0.001654549 -0.001276401 3 6 -0.001446281 0.000351591 0.000704954 4 1 0.000923297 -0.000870873 -0.000184548 5 6 -0.000005585 -0.000009246 -0.000015966 6 1 -0.000004357 0.000000030 -0.000004620 7 1 -0.000004725 -0.000007354 0.000006775 8 1 -0.000006116 -0.000005678 -0.000000070 9 14 -0.000009122 0.000007297 -0.000021195 10 6 0.000024867 0.000002732 0.000010556 11 1 -0.000006994 0.000001672 0.000000775 12 1 -0.000000816 0.000011544 -0.000009331 13 1 -0.000006191 0.000001665 0.000000104 14 6 0.000011961 -0.000008494 0.000023180 15 1 0.000003701 0.000012924 -0.000008433 16 1 -0.000005398 -0.000000693 -0.000005494 17 1 -0.000011202 0.000000955 -0.000010341 18 6 0.000008758 -0.000001685 -0.000007835 19 6 -0.000020015 -0.000018355 -0.000002384 20 6 0.000014069 -0.000005712 0.000016355 21 6 0.000017851 0.000000830 -0.000011302 22 6 -0.000018053 -0.000012966 -0.000009464 23 6 0.000015319 -0.000012178 0.000015593 24 1 -0.000007423 -0.000003318 0.000001057 25 1 -0.000002230 -0.000006156 0.000001220 26 1 -0.000001171 -0.000012045 0.000004231 27 1 0.000002379 -0.000009494 -0.000004167 28 1 0.000014386 0.000002975 -0.000000061 29 6 0.000035753 0.000004792 -0.000024434 30 1 -0.000012909 -0.000004528 -0.000001721 31 1 -0.000012295 0.000009741 0.000006187 32 1 0.000008149 0.000022455 0.000033145 33 1 0.000002179 0.000002986 -0.000000693 34 1 0.000013326 0.000001504 0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654549 RMS 0.000341897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996229 RMS 0.000121137 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= -2.29D-06 DEPred=-2.01D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 1.3237D+00 1.6560D-01 Trust test= 1.14D+00 RLast= 5.52D-02 DXMaxT set to 7.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00039 0.00072 0.00091 0.00197 0.00287 Eigenvalues --- 0.00395 0.01275 0.01602 0.01975 0.02010 Eigenvalues --- 0.02064 0.02137 0.02164 0.02283 0.02320 Eigenvalues --- 0.02383 0.02399 0.02504 0.02824 0.02925 Eigenvalues --- 0.03227 0.03481 0.03848 0.04568 0.04780 Eigenvalues --- 0.04988 0.05166 0.05349 0.05447 0.06159 Eigenvalues --- 0.06760 0.06913 0.07982 0.09959 0.11590 Eigenvalues --- 0.12296 0.12759 0.13278 0.13442 0.13579 Eigenvalues --- 0.13972 0.14270 0.14502 0.14805 0.14970 Eigenvalues --- 0.15310 0.15640 0.15940 0.15978 0.16065 Eigenvalues --- 0.16277 0.16431 0.16496 0.16662 0.17171 Eigenvalues --- 0.17348 0.18600 0.19762 0.19769 0.20092 Eigenvalues --- 0.20708 0.21910 0.22005 0.23307 0.27666 Eigenvalues --- 0.31184 0.32451 0.33533 0.33786 0.33831 Eigenvalues --- 0.33862 0.33987 0.34040 0.34068 0.34170 Eigenvalues --- 0.34261 0.34396 0.34556 0.34590 0.34692 Eigenvalues --- 0.34820 0.34917 0.35106 0.35125 0.35135 Eigenvalues --- 0.35159 0.35259 0.35603 0.41513 0.41643 Eigenvalues --- 0.45508 0.45749 0.46673 0.49354 0.61879 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.45934868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02408 0.07545 -0.09954 Iteration 1 RMS(Cart)= 0.00310936 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 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 2.53283 0.00000 0.00001 0.00001 0.00002 2.53285 R2 2.83783 -0.00001 0.00001 -0.00010 -0.00009 2.83775 R3 2.06267 0.00000 0.00001 0.00000 0.00000 2.06267 R4 2.87726 -0.00005 0.00008 -0.00016 -0.00008 2.87719 R5 2.06714 0.00001 -0.00004 0.00005 0.00001 2.06715 R6 2.08977 -0.00001 -0.00002 -0.00004 -0.00005 2.08972 R7 2.93240 0.00000 -0.00001 0.00011 0.00010 2.93251 R8 3.64441 -0.00002 0.00007 -0.00002 0.00004 3.64446 R9 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R10 2.06592 0.00000 0.00000 -0.00001 -0.00001 2.06591 R11 2.07306 0.00000 0.00000 0.00001 0.00001 2.07306 R12 3.58207 -0.00001 0.00000 -0.00005 -0.00005 3.58202 R13 3.59135 0.00000 0.00001 0.00007 0.00008 3.59142 R14 3.59635 0.00000 -0.00001 -0.00003 -0.00004 3.59631 R15 2.07222 0.00000 0.00000 0.00001 0.00000 2.07222 R16 2.06793 0.00000 -0.00002 0.00002 0.00000 2.06794 R17 2.07233 0.00000 0.00001 -0.00001 0.00000 2.07233 R18 2.07294 0.00000 0.00000 -0.00002 -0.00002 2.07293 R19 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R20 2.06563 0.00002 0.00001 0.00005 0.00007 2.06570 R21 2.66198 0.00000 0.00002 -0.00004 -0.00002 2.66196 R22 2.65733 0.00001 -0.00001 0.00006 0.00004 2.65737 R23 2.63645 0.00001 -0.00002 0.00006 0.00004 2.63649 R24 2.05764 0.00001 0.00001 0.00001 0.00002 2.05766 R25 2.63909 0.00000 0.00001 -0.00004 -0.00002 2.63907 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63598 0.00001 -0.00002 0.00005 0.00003 2.63601 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64019 -0.00002 0.00002 -0.00006 -0.00004 2.64015 R30 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05484 0.00001 0.00000 0.00001 0.00001 2.05485 R32 2.07781 -0.00001 -0.00002 -0.00002 -0.00004 2.07777 R33 2.07557 0.00001 0.00002 0.00007 0.00009 2.07565 R34 2.05636 0.00004 0.00001 0.00002 0.00004 2.05639 A1 2.30645 -0.00004 -0.00001 0.00002 0.00001 2.30646 A2 2.00542 0.00001 0.00005 -0.00004 0.00001 2.00543 A3 1.97132 0.00003 -0.00003 0.00002 -0.00002 1.97130 A4 2.37519 -0.00004 -0.00024 0.00018 -0.00006 2.37513 A5 1.98043 0.00006 0.00006 0.00003 0.00008 1.98051 A6 1.92642 0.00000 0.00023 -0.00021 0.00002 1.92645 A7 1.84244 0.00001 0.00008 0.00043 0.00050 1.84295 A8 1.87934 -0.00013 0.00008 -0.00050 -0.00042 1.87892 A9 2.15720 0.00008 -0.00042 0.00002 -0.00040 2.15680 A10 1.85997 -0.00036 -0.00021 0.00002 -0.00019 1.85978 A11 1.79070 0.00031 0.00047 0.00013 0.00060 1.79130 A12 1.91163 0.00004 0.00003 -0.00003 0.00000 1.91163 A13 1.93236 -0.00001 0.00003 -0.00010 -0.00007 1.93230 A14 1.95669 0.00000 -0.00002 0.00013 0.00011 1.95680 A15 1.93881 0.00000 -0.00003 -0.00003 -0.00005 1.93876 A16 1.88106 0.00000 0.00002 0.00002 0.00003 1.88109 A17 1.86823 0.00000 0.00001 0.00000 0.00001 1.86824 A18 1.88322 0.00000 0.00000 -0.00003 -0.00004 1.88319 A19 1.96101 0.00001 -0.00016 -0.00013 -0.00029 1.96072 A20 1.96022 -0.00001 -0.00011 0.00003 -0.00008 1.96014 A21 1.86279 -0.00001 0.00024 -0.00013 0.00011 1.86289 A22 1.95813 -0.00001 0.00001 -0.00002 -0.00001 1.95812 A23 1.88845 -0.00001 0.00004 0.00001 0.00005 1.88849 A24 1.82383 0.00003 0.00002 0.00026 0.00028 1.82411 A25 1.93667 0.00001 0.00006 0.00016 0.00022 1.93689 A26 1.95853 -0.00002 -0.00007 -0.00033 -0.00040 1.95813 A27 1.93864 0.00001 -0.00003 0.00013 0.00010 1.93874 A28 1.87939 0.00000 0.00005 0.00000 0.00005 1.87945 A29 1.87705 0.00000 0.00000 0.00002 0.00002 1.87708 A30 1.86990 0.00000 -0.00002 0.00003 0.00001 1.86991 A31 1.91208 0.00002 0.00004 0.00016 0.00020 1.91228 A32 1.91986 0.00001 0.00000 0.00009 0.00010 1.91995 A33 2.00545 -0.00001 -0.00005 -0.00002 -0.00007 2.00538 A34 1.86629 -0.00001 0.00003 0.00003 0.00006 1.86634 A35 1.88194 -0.00001 -0.00001 -0.00012 -0.00013 1.88181 A36 1.87278 0.00000 0.00000 -0.00015 -0.00015 1.87262 A37 2.10356 0.00002 -0.00003 0.00016 0.00013 2.10369 A38 2.13527 -0.00002 0.00003 -0.00016 -0.00013 2.13515 A39 2.04425 0.00000 -0.00001 0.00001 0.00000 2.04425 A40 2.12386 0.00000 0.00001 -0.00001 0.00000 2.12386 A41 2.09196 0.00001 -0.00001 0.00008 0.00007 2.09203 A42 2.06737 -0.00001 0.00000 -0.00007 -0.00007 2.06730 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A44 2.09371 -0.00001 0.00001 -0.00007 -0.00005 2.09365 A45 2.09562 0.00001 -0.00001 0.00006 0.00006 2.09567 A46 2.08657 0.00000 0.00000 0.00000 0.00000 2.08657 A47 2.09774 0.00001 -0.00001 0.00007 0.00006 2.09779 A48 2.09887 -0.00001 0.00001 -0.00006 -0.00005 2.09882 A49 2.09537 0.00000 0.00001 0.00001 0.00001 2.09539 A50 2.09560 0.00000 0.00000 -0.00002 -0.00002 2.09558 A51 2.09221 0.00000 -0.00001 0.00001 0.00001 2.09222 A52 2.12245 0.00000 0.00000 0.00000 -0.00001 2.12244 A53 2.09066 0.00000 0.00002 -0.00003 -0.00001 2.09065 A54 2.07008 0.00000 -0.00002 0.00003 0.00002 2.07009 A55 1.93121 0.00001 -0.00018 -0.00005 -0.00023 1.93098 A56 1.92502 0.00001 0.00006 0.00012 0.00017 1.92519 A57 1.98700 -0.00001 0.00009 0.00005 0.00014 1.98714 A58 1.85602 -0.00001 0.00000 -0.00011 -0.00011 1.85590 A59 1.87860 0.00000 -0.00003 0.00005 0.00002 1.87862 A60 1.88044 0.00000 0.00006 -0.00007 0.00000 1.88043 D1 -0.05545 0.00027 0.00128 0.00010 0.00139 -0.05407 D2 -3.13913 -0.00025 0.00018 0.00021 0.00039 -3.13874 D3 3.08654 0.00027 0.00090 0.00025 0.00115 3.08769 D4 0.00286 -0.00025 -0.00020 0.00036 0.00015 0.00301 D5 1.98258 0.00001 0.00173 0.00370 0.00543 1.98801 D6 -2.25185 0.00001 0.00165 0.00360 0.00525 -2.24659 D7 -0.13574 0.00001 0.00184 0.00363 0.00547 -0.13027 D8 -1.15941 0.00001 0.00211 0.00355 0.00566 -1.15374 D9 0.88935 0.00001 0.00203 0.00346 0.00549 0.89484 D10 3.00546 0.00000 0.00222 0.00349 0.00571 3.01116 D11 -1.74533 -0.00100 0.00000 0.00000 0.00000 -1.74533 D12 2.55613 -0.00053 0.00017 -0.00001 0.00017 2.55630 D13 0.29997 -0.00052 0.00044 0.00057 0.00101 0.30098 D14 1.33960 -0.00049 0.00108 -0.00010 0.00098 1.34057 D15 -0.64213 -0.00002 0.00125 -0.00011 0.00114 -0.64099 D16 -2.89828 -0.00001 0.00151 0.00047 0.00198 -2.89630 D17 0.87259 -0.00008 0.00007 0.00076 0.00083 0.87342 D18 2.97389 -0.00008 0.00010 0.00081 0.00091 2.97479 D19 -1.20073 -0.00008 0.00006 0.00084 0.00090 -1.19983 D20 -1.09737 0.00014 0.00005 0.00049 0.00054 -1.09683 D21 1.00394 0.00014 0.00007 0.00054 0.00061 1.00454 D22 3.11250 0.00014 0.00004 0.00057 0.00060 3.11311 D23 -3.02253 -0.00005 -0.00040 0.00034 -0.00006 -3.02259 D24 -0.92123 -0.00005 -0.00038 0.00039 0.00001 -0.92121 D25 1.18734 -0.00005 -0.00041 0.00042 0.00001 1.18735 D26 0.94978 -0.00013 -0.00180 -0.00105 -0.00286 0.94693 D27 -1.27741 -0.00012 -0.00159 -0.00095 -0.00254 -1.27995 D28 3.01700 -0.00015 -0.00170 -0.00120 -0.00290 3.01410 D29 3.01962 0.00020 -0.00154 -0.00035 -0.00189 3.01773 D30 0.79243 0.00021 -0.00133 -0.00024 -0.00158 0.79085 D31 -1.19635 0.00018 -0.00144 -0.00049 -0.00193 -1.19829 D32 -1.29289 -0.00005 -0.00155 -0.00027 -0.00182 -1.29472 D33 2.76310 -0.00004 -0.00134 -0.00017 -0.00150 2.76160 D34 0.77432 -0.00007 -0.00144 -0.00042 -0.00186 0.77246 D35 3.06884 0.00000 0.00073 -0.00015 0.00058 3.06943 D36 -1.11092 0.00000 0.00079 -0.00026 0.00053 -1.11038 D37 0.98175 0.00000 0.00071 -0.00036 0.00035 0.98210 D38 -0.98604 -0.00001 0.00046 -0.00023 0.00023 -0.98581 D39 1.11739 -0.00001 0.00052 -0.00034 0.00018 1.11756 D40 -3.07313 -0.00001 0.00043 -0.00044 -0.00001 -3.07314 D41 1.01681 0.00001 0.00051 0.00008 0.00060 1.01740 D42 3.12023 0.00001 0.00057 -0.00003 0.00054 3.12078 D43 -1.07028 0.00001 0.00049 -0.00013 0.00036 -1.06993 D44 -3.12253 0.00000 -0.00022 0.00390 0.00368 -3.11885 D45 -1.07584 0.00001 -0.00016 0.00409 0.00393 -1.07191 D46 1.03938 0.00000 -0.00020 0.00394 0.00375 1.04313 D47 0.93193 0.00000 0.00008 0.00407 0.00415 0.93608 D48 2.97863 0.00001 0.00014 0.00425 0.00439 2.98302 D49 -1.18934 0.00000 0.00010 0.00411 0.00421 -1.18513 D50 -1.11000 0.00000 0.00002 0.00391 0.00393 -1.10607 D51 0.93669 0.00001 0.00008 0.00410 0.00418 0.94087 D52 3.05191 0.00000 0.00004 0.00395 0.00399 3.05590 D53 1.13486 0.00000 -0.00032 0.00098 0.00066 1.13552 D54 -2.02202 0.00000 -0.00048 0.00132 0.00085 -2.02117 D55 -3.03425 0.00000 -0.00035 0.00075 0.00040 -3.03385 D56 0.09205 0.00000 -0.00052 0.00110 0.00059 0.09264 D57 -0.94481 0.00000 -0.00031 0.00087 0.00057 -0.94425 D58 2.18149 0.00000 -0.00047 0.00122 0.00075 2.18224 D59 3.13002 0.00000 -0.00014 0.00036 0.00022 3.13024 D60 -0.01197 0.00000 -0.00015 0.00030 0.00016 -0.01181 D61 0.00294 0.00000 0.00002 0.00003 0.00004 0.00298 D62 -3.13905 0.00000 0.00001 -0.00003 -0.00002 -3.13907 D63 -3.12614 0.00000 0.00014 -0.00032 -0.00018 -3.12632 D64 0.01342 0.00000 0.00011 -0.00040 -0.00029 0.01313 D65 0.00065 0.00000 -0.00002 0.00002 0.00000 0.00066 D66 3.14022 0.00000 -0.00005 -0.00006 -0.00011 3.14011 D67 -0.00448 0.00000 -0.00001 -0.00002 -0.00003 -0.00451 D68 3.14044 0.00000 0.00000 -0.00003 -0.00003 3.14041 D69 3.13750 0.00000 0.00000 0.00003 0.00003 3.13753 D70 -0.00076 0.00000 0.00001 0.00002 0.00003 -0.00073 D71 0.00235 0.00000 0.00000 -0.00002 -0.00002 0.00232 D72 -3.13813 0.00000 0.00000 0.00003 0.00004 -3.13809 D73 3.14060 0.00000 -0.00001 -0.00001 -0.00003 3.14058 D74 0.00013 0.00000 -0.00001 0.00004 0.00004 0.00016 D75 0.00117 0.00000 0.00000 0.00006 0.00007 0.00124 D76 -3.14055 0.00000 0.00001 0.00006 0.00008 -3.14047 D77 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D78 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00006 D79 -0.00270 0.00000 0.00001 -0.00006 -0.00006 -0.00276 D80 3.14090 0.00000 0.00004 0.00002 0.00006 3.14096 D81 3.13902 0.00000 0.00000 -0.00006 -0.00007 3.13895 D82 -0.00057 0.00000 0.00003 0.00002 0.00004 -0.00053 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016993 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-3.016448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172459 0.069860 -0.105870 2 6 0 1.384500 -0.115037 0.435657 3 6 0 2.127320 0.396394 1.662357 4 1 0 2.793102 1.198674 1.293656 5 6 0 3.048622 -0.746644 2.165145 6 1 0 3.646317 -1.155231 1.339649 7 1 0 3.739543 -0.407110 2.941352 8 1 0 2.459961 -1.575717 2.576929 9 14 0 1.255005 1.230237 3.166729 10 6 0 -0.125606 0.150377 3.888411 11 1 0 -0.556624 0.611627 4.785041 12 1 0 -0.938935 -0.012379 3.174611 13 1 0 0.255174 -0.837245 4.175132 14 6 0 0.656607 2.989742 2.769292 15 1 0 0.189876 3.428892 3.659571 16 1 0 1.510690 3.626740 2.509237 17 1 0 -0.061138 3.057153 1.947581 18 6 0 2.584403 1.469986 4.507232 19 6 0 3.670402 2.340569 4.290495 20 6 0 4.651245 2.544588 5.261485 21 6 0 4.567727 1.881269 6.487593 22 6 0 3.501471 1.015172 6.730018 23 6 0 2.526463 0.814130 5.749791 24 1 0 1.705884 0.133427 5.963538 25 1 0 3.427604 0.495182 7.682104 26 1 0 5.328185 2.040026 7.248010 27 1 0 5.478237 3.222330 5.063865 28 1 0 3.757897 2.873325 3.344904 29 6 0 -1.022353 0.860442 0.344037 30 1 0 -1.216628 1.694994 -0.344950 31 1 0 -1.922902 0.231747 0.329451 32 1 0 -0.923880 1.275473 1.345148 33 1 0 0.008916 -0.446280 -1.053639 34 1 0 2.035044 -0.760069 -0.162101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340329 0.000000 3 C 2.656075 1.522542 0.000000 4 H 3.178154 2.108592 1.105831 0.000000 5 C 3.754531 2.481806 1.551815 2.146869 0.000000 6 H 3.957027 2.648589 2.195230 2.504189 1.098010 7 H 4.715628 3.451093 2.209233 2.487809 1.093230 8 H 3.890758 2.806287 2.199161 3.074901 1.097018 9 Si 3.637071 3.047176 1.928564 2.423869 2.851016 10 C 4.006197 3.777879 3.176714 4.043580 3.721561 11 H 4.974544 4.818001 4.123231 4.873916 4.659029 12 H 3.464609 3.593154 3.443243 4.351177 4.178371 13 H 4.376832 3.972484 3.367614 4.346141 3.442616 14 C 4.126338 3.951623 3.180213 3.154368 4.477422 15 H 5.045984 4.937629 4.115653 4.165119 5.276442 16 H 4.613138 4.279784 3.395964 3.002952 4.648669 17 H 3.632513 3.799811 3.456926 3.468176 4.918009 18 C 5.390598 4.530981 3.074872 3.231755 3.257963 19 C 6.059683 5.110296 3.614973 3.324849 3.799290 20 C 7.415679 6.405766 4.892715 4.583431 4.794573 21 C 8.128551 7.123490 5.607437 5.531023 5.281777 22 C 7.661939 6.736313 5.286999 5.485389 4.913973 23 C 6.354844 5.514295 4.128067 4.480638 3.944408 24 H 6.260444 5.542787 4.329771 4.911680 4.123744 25 H 8.451592 7.553650 6.159370 6.458309 5.667680 26 H 9.194706 8.161194 6.644289 6.526013 6.228760 27 H 8.050808 7.022607 5.548407 5.051694 5.482551 28 H 5.711622 4.798650 3.409536 2.818316 3.872865 29 C 1.501671 2.598633 3.445831 3.946375 4.740464 30 H 2.151228 3.263652 4.110673 4.359965 5.518563 31 H 2.146218 3.327228 4.267088 4.909718 5.389163 32 H 2.181953 2.844171 3.191116 3.718132 4.532343 33 H 1.091518 2.054253 3.546036 3.995918 4.437410 34 H 2.039893 1.093887 2.162075 2.555495 2.538424 6 7 8 9 10 6 H 0.000000 7 H 1.770263 0.000000 8 H 1.764968 1.770812 0.000000 9 Si 3.840189 2.984062 3.110170 0.000000 10 C 4.735843 4.018344 3.374098 1.895524 0.000000 11 H 5.714650 4.784774 4.331283 2.506714 1.096573 12 H 5.069294 4.700891 3.788633 2.521415 1.094306 13 H 4.431809 3.721297 2.821467 2.508190 1.096630 14 C 5.306887 4.590501 4.912484 1.900498 3.150599 15 H 6.192190 5.275499 5.601027 2.492284 3.301599 16 H 5.366198 4.628872 5.288785 2.498178 4.082240 17 H 5.644376 5.237735 5.311826 2.560503 3.495758 18 C 4.248884 2.703667 3.608027 1.903084 3.077085 19 C 4.574788 3.061814 4.442833 2.886145 4.400942 20 C 5.484463 3.863513 5.383816 4.201186 5.516872 21 C 6.047368 4.300976 5.629096 4.735622 5.637296 22 C 5.812720 4.053832 5.004557 4.217807 4.688100 23 C 4.958005 3.293983 3.972763 2.908945 3.307381 24 H 5.177478 3.682602 3.867677 3.037833 2.767814 25 H 6.557319 4.835924 5.593546 5.064494 5.209250 26 H 6.924383 5.201880 6.566528 5.822663 6.678436 27 H 6.032309 4.549830 6.189999 5.040163 6.497818 28 H 4.501418 3.305215 4.697701 2.999325 4.774038 29 C 5.181763 5.570313 4.800749 3.645641 3.724371 30 H 5.883017 6.307317 5.722957 4.319358 4.636542 31 H 5.827556 6.268449 5.246673 4.375640 3.987869 32 H 5.176394 5.208307 4.593142 2.840377 2.893315 33 H 4.411477 5.466175 4.523746 4.709029 4.979755 34 H 2.237768 3.558274 2.889312 3.956120 4.680167 11 12 13 14 15 11 H 0.000000 12 H 1.768907 0.000000 13 H 1.769247 1.762766 0.000000 14 C 3.345236 3.423852 4.096749 0.000000 15 H 3.124248 3.654004 4.297672 1.096945 0.000000 16 H 4.306272 4.436955 4.927340 1.096747 1.762658 17 H 3.778529 3.420257 4.497595 1.093120 1.769777 18 C 3.268028 4.048110 3.295286 3.007739 3.207741 19 C 4.593644 5.294106 4.666432 3.437797 3.700889 20 C 5.575413 6.491782 5.651760 4.729305 4.822026 21 C 5.547039 6.699633 5.597848 5.509205 5.436766 22 C 4.518176 5.780483 4.527398 5.261134 5.120581 23 C 3.236846 4.395868 3.219525 4.136789 4.082357 24 H 2.595471 3.846354 2.499032 4.411658 4.297282 25 H 4.927534 6.296171 4.913097 6.167412 5.938881 26 H 6.537393 7.751241 6.592170 6.540988 6.419350 27 H 6.581265 7.430526 6.674607 5.344837 5.475534 28 H 5.079799 5.515117 5.169784 3.156403 3.624699 29 C 4.472285 2.963262 4.380811 3.637950 4.365685 30 H 5.284515 3.921676 5.386054 3.857964 4.584850 31 H 4.675822 3.020385 4.547090 4.495912 5.076935 32 H 3.522561 2.237348 3.723246 2.732186 3.351749 33 H 5.960637 4.354858 5.249147 5.180786 6.104429 34 H 5.750870 4.531803 4.688867 4.955222 5.962987 16 17 18 19 20 16 H 0.000000 17 H 1.763669 0.000000 18 C 3.129926 4.008715 0.000000 19 C 3.080824 4.463982 1.408646 0.000000 20 C 4.313816 5.783704 2.448572 1.395169 0.000000 21 C 5.312200 6.589447 2.832765 2.417310 1.396535 22 C 5.347756 6.303457 2.447171 2.781454 2.411988 23 C 4.409508 5.116994 1.406221 2.401699 2.783456 24 H 4.916659 5.272424 2.163103 3.395568 3.870624 25 H 6.343482 7.184689 3.426520 3.868774 3.399523 26 H 6.288633 7.627181 3.919840 3.403743 2.158498 27 H 4.736149 6.357923 3.428531 2.154964 1.087338 28 H 2.513148 4.070790 2.167361 1.088865 2.139958 29 C 4.330912 2.884584 5.541880 6.307714 7.694632 30 H 4.395030 2.906258 6.167831 6.766623 8.160016 31 H 5.297829 3.750657 6.269202 7.170917 8.537775 32 H 3.579202 2.069210 4.727014 5.560299 6.930394 33 H 5.615951 4.613704 6.420942 7.052147 8.389118 34 H 5.162856 4.838999 5.203615 5.666918 6.868810 21 22 23 24 25 21 C 0.000000 22 C 1.394918 0.000000 23 C 2.418656 1.397105 0.000000 24 H 3.394073 2.142218 1.087380 0.000000 25 H 2.155916 1.087342 2.155833 2.459401 0.000000 26 H 1.087075 2.157667 3.405455 4.290228 2.487406 27 H 2.157423 3.399296 3.870774 4.957961 4.300884 28 H 3.393596 3.870076 3.397086 4.309878 4.957415 29 C 8.368654 7.827495 6.466716 6.288929 8.589689 30 H 8.954167 8.530990 7.206422 7.125770 9.351044 31 H 9.097907 8.426437 7.036768 6.702290 9.097187 32 H 7.547813 6.974834 5.614142 5.435942 7.726660 33 H 9.114298 8.655582 7.362971 7.242689 9.427989 34 H 7.590098 7.266580 6.137594 6.199205 8.065136 26 27 28 29 30 26 H 0.000000 27 H 2.488141 0.000000 28 H 4.288873 2.456868 0.000000 29 C 9.454395 8.373349 5.992303 0.000000 30 H 10.030287 8.741239 6.304711 1.099510 0.000000 31 H 10.184036 9.280901 6.952867 1.098389 1.759184 32 H 8.632302 7.655469 5.335840 1.088196 1.765822 33 H 10.168270 8.988661 6.664969 2.173600 2.566954 34 H 8.578756 7.417938 5.335621 3.497128 4.078497 31 32 33 34 31 H 0.000000 32 H 1.766083 0.000000 33 H 2.470745 3.096566 0.000000 34 H 4.109824 3.894927 2.235732 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2083587 0.3344714 0.3202611 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8917889365 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000212 0.000606 -0.000248 Rot= 1.000000 -0.000038 0.000023 0.000016 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) = -796.927114764 A.U. after 7 cycles NFock= 7 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 -0.000514020 -0.001081526 0.000762632 2 6 0.001000387 0.001631852 -0.001292261 3 6 -0.001405063 0.000318868 0.000718422 4 1 0.000902157 -0.000845242 -0.000192024 5 6 -0.000005450 -0.000007613 -0.000002510 6 1 -0.000007412 0.000001344 0.000000831 7 1 -0.000004474 -0.000004129 0.000001131 8 1 -0.000003356 -0.000006239 0.000001165 9 14 -0.000001742 -0.000004748 -0.000006436 10 6 0.000007301 0.000003638 -0.000001667 11 1 -0.000001794 0.000003668 -0.000001515 12 1 -0.000003025 0.000008168 0.000001983 13 1 -0.000002836 0.000003963 -0.000001119 14 6 0.000002609 -0.000004623 0.000014593 15 1 0.000006636 0.000000219 0.000001117 16 1 0.000009917 0.000004901 0.000000591 17 1 0.000009603 0.000011226 0.000005095 18 6 0.000003114 0.000006350 -0.000001078 19 6 -0.000002665 -0.000009216 -0.000000679 20 6 0.000003927 -0.000006394 0.000003772 21 6 0.000007643 -0.000004234 -0.000001456 22 6 -0.000003575 -0.000009451 -0.000002794 23 6 0.000001627 -0.000000065 0.000003618 24 1 -0.000001470 -0.000002197 -0.000000021 25 1 -0.000001562 -0.000007090 -0.000001160 26 1 0.000002012 -0.000009715 0.000000443 27 1 0.000005323 -0.000009246 0.000000730 28 1 0.000003756 -0.000002741 0.000001776 29 6 0.000003494 0.000000582 -0.000006913 30 1 -0.000006820 0.000001245 -0.000000360 31 1 -0.000005054 0.000009077 0.000002378 32 1 0.000005715 0.000000761 -0.000002791 33 1 -0.000001710 0.000004161 -0.000002347 34 1 -0.000003193 0.000004445 -0.000003144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631852 RMS 0.000335901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987587 RMS 0.000119825 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= -2.91D-07 DEPred=-3.02D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.97D-02 DXMaxT set to 7.87D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00041 0.00063 0.00072 0.00197 0.00284 Eigenvalues --- 0.00412 0.01282 0.01610 0.01974 0.02010 Eigenvalues --- 0.02065 0.02138 0.02164 0.02286 0.02326 Eigenvalues --- 0.02383 0.02399 0.02506 0.02856 0.02952 Eigenvalues --- 0.03251 0.03487 0.03885 0.04580 0.04846 Eigenvalues --- 0.05010 0.05164 0.05355 0.05446 0.06154 Eigenvalues --- 0.06777 0.06906 0.08081 0.10122 0.11543 Eigenvalues --- 0.12296 0.12810 0.13259 0.13436 0.13564 Eigenvalues --- 0.13984 0.14292 0.14536 0.14831 0.14975 Eigenvalues --- 0.15331 0.15660 0.15938 0.15977 0.16064 Eigenvalues --- 0.16270 0.16462 0.16518 0.16669 0.17175 Eigenvalues --- 0.17326 0.18600 0.19739 0.19831 0.20087 Eigenvalues --- 0.20717 0.21911 0.22004 0.23306 0.27621 Eigenvalues --- 0.31068 0.32440 0.33544 0.33779 0.33824 Eigenvalues --- 0.33861 0.33996 0.34038 0.34072 0.34179 Eigenvalues --- 0.34273 0.34392 0.34556 0.34594 0.34688 Eigenvalues --- 0.34817 0.34929 0.35110 0.35125 0.35135 Eigenvalues --- 0.35159 0.35264 0.35566 0.41521 0.41636 Eigenvalues --- 0.45508 0.45753 0.46675 0.54346 0.64391 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.70931729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08598 0.06787 -0.18148 0.02763 Iteration 1 RMS(Cart)= 0.00233797 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53285 0.00001 0.00000 0.00001 0.00001 2.53286 R2 2.83775 -0.00001 -0.00002 -0.00005 -0.00007 2.83767 R3 2.06267 0.00000 0.00000 0.00001 0.00001 2.06268 R4 2.87719 0.00002 0.00003 0.00005 0.00008 2.87727 R5 2.06715 0.00000 -0.00001 0.00000 0.00000 2.06714 R6 2.08972 -0.00001 -0.00002 -0.00001 -0.00003 2.08968 R7 2.93251 0.00000 0.00008 -0.00001 0.00006 2.93257 R8 3.64446 0.00000 0.00003 -0.00002 0.00001 3.64447 R9 2.07494 -0.00001 0.00000 -0.00001 -0.00002 2.07492 R10 2.06591 0.00000 -0.00001 0.00000 -0.00001 2.06590 R11 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 R12 3.58202 -0.00001 -0.00002 -0.00006 -0.00008 3.58194 R13 3.59142 -0.00001 0.00003 -0.00002 0.00001 3.59143 R14 3.59631 0.00000 -0.00002 0.00002 0.00000 3.59631 R15 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R16 2.06794 0.00000 -0.00001 0.00000 -0.00001 2.06792 R17 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R18 2.07293 0.00000 0.00000 0.00000 -0.00001 2.07292 R19 2.07255 0.00001 0.00000 0.00001 0.00001 2.07257 R20 2.06570 -0.00001 0.00000 0.00001 0.00002 2.06571 R21 2.66196 0.00000 0.00000 0.00000 -0.00001 2.66195 R22 2.65737 0.00000 0.00000 0.00000 0.00000 2.65737 R23 2.63649 0.00000 0.00001 0.00000 0.00001 2.63650 R24 2.05766 0.00000 0.00000 0.00000 0.00001 2.05766 R25 2.63907 0.00000 -0.00001 0.00000 0.00000 2.63907 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63601 0.00000 0.00001 0.00000 0.00001 2.63602 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64015 0.00000 0.00000 -0.00001 -0.00001 2.64013 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05485 0.00000 0.00000 0.00001 0.00000 2.05485 R32 2.07777 0.00000 -0.00001 -0.00003 -0.00003 2.07774 R33 2.07565 0.00000 0.00003 0.00003 0.00006 2.07571 R34 2.05639 0.00000 0.00000 0.00000 -0.00001 2.05639 A1 2.30646 0.00002 0.00007 -0.00001 0.00006 2.30651 A2 2.00543 -0.00001 -0.00002 0.00000 -0.00002 2.00541 A3 1.97130 -0.00001 -0.00005 0.00001 -0.00003 1.97126 A4 2.37513 0.00006 0.00001 0.00008 0.00009 2.37521 A5 1.98051 -0.00001 -0.00002 -0.00002 -0.00004 1.98047 A6 1.92645 -0.00003 0.00003 -0.00006 -0.00003 1.92641 A7 1.84295 -0.00001 0.00022 0.00001 0.00023 1.84318 A8 1.87892 -0.00014 -0.00018 0.00004 -0.00014 1.87878 A9 2.15680 0.00014 -0.00031 0.00003 -0.00028 2.15652 A10 1.85978 -0.00034 0.00005 -0.00003 0.00002 1.85980 A11 1.79130 0.00029 0.00037 -0.00009 0.00028 1.79158 A12 1.91163 0.00000 -0.00005 0.00002 -0.00003 1.91160 A13 1.93230 0.00000 -0.00003 0.00002 -0.00001 1.93228 A14 1.95680 0.00000 0.00005 -0.00004 0.00001 1.95681 A15 1.93876 0.00001 -0.00003 0.00003 -0.00001 1.93875 A16 1.88109 0.00000 0.00001 0.00002 0.00003 1.88112 A17 1.86824 0.00000 0.00001 0.00000 0.00001 1.86825 A18 1.88319 0.00000 0.00000 -0.00002 -0.00002 1.88317 A19 1.96072 0.00000 -0.00021 0.00011 -0.00010 1.96062 A20 1.96014 0.00001 -0.00004 -0.00005 -0.00009 1.96005 A21 1.86289 0.00000 0.00025 0.00000 0.00025 1.86314 A22 1.95812 0.00000 0.00007 0.00002 0.00009 1.95821 A23 1.88849 0.00000 0.00004 0.00001 0.00005 1.88854 A24 1.82411 -0.00001 -0.00009 -0.00010 -0.00018 1.82393 A25 1.93689 0.00000 0.00005 0.00001 0.00007 1.93695 A26 1.95813 0.00000 -0.00010 -0.00007 -0.00016 1.95797 A27 1.93874 0.00000 0.00001 0.00005 0.00006 1.93880 A28 1.87945 0.00000 0.00003 -0.00003 0.00000 1.87945 A29 1.87708 0.00000 0.00000 -0.00001 0.00000 1.87707 A30 1.86991 0.00000 0.00001 0.00004 0.00005 1.86995 A31 1.91228 0.00000 0.00007 -0.00004 0.00003 1.91231 A32 1.91995 0.00000 -0.00009 -0.00004 -0.00013 1.91982 A33 2.00538 0.00001 0.00007 0.00010 0.00017 2.00555 A34 1.86634 0.00000 -0.00002 0.00002 0.00000 1.86634 A35 1.88181 0.00000 0.00002 -0.00002 0.00000 1.88182 A36 1.87262 0.00000 -0.00005 -0.00003 -0.00008 1.87255 A37 2.10369 0.00000 -0.00003 0.00002 -0.00001 2.10369 A38 2.13515 0.00000 0.00003 -0.00002 0.00001 2.13516 A39 2.04425 0.00000 -0.00001 0.00000 -0.00001 2.04424 A40 2.12386 0.00000 0.00001 0.00000 0.00001 2.12387 A41 2.09203 0.00000 0.00001 0.00000 0.00001 2.09204 A42 2.06730 0.00000 -0.00002 0.00000 -0.00002 2.06728 A43 2.09386 0.00000 -0.00001 0.00000 -0.00001 2.09385 A44 2.09365 0.00000 -0.00001 0.00000 -0.00001 2.09365 A45 2.09567 0.00000 0.00002 0.00000 0.00001 2.09568 A46 2.08657 0.00000 0.00000 0.00000 -0.00001 2.08656 A47 2.09779 0.00000 0.00001 0.00000 0.00001 2.09781 A48 2.09882 0.00000 -0.00001 0.00000 -0.00001 2.09882 A49 2.09539 0.00000 0.00001 0.00000 0.00001 2.09540 A50 2.09558 0.00000 -0.00001 0.00001 0.00000 2.09558 A51 2.09222 0.00000 0.00000 -0.00001 -0.00001 2.09221 A52 2.12244 0.00000 0.00000 0.00001 0.00000 2.12244 A53 2.09065 0.00000 0.00000 -0.00001 -0.00001 2.09064 A54 2.07009 0.00000 0.00000 0.00000 0.00000 2.07010 A55 1.93098 0.00001 -0.00013 -0.00002 -0.00015 1.93083 A56 1.92519 0.00000 0.00008 0.00003 0.00011 1.92531 A57 1.98714 -0.00001 0.00008 -0.00005 0.00003 1.98717 A58 1.85590 -0.00001 -0.00004 -0.00004 -0.00008 1.85583 A59 1.87862 0.00001 -0.00002 0.00007 0.00005 1.87867 A60 1.88043 0.00000 0.00003 0.00000 0.00002 1.88045 D1 -0.05407 0.00025 0.00094 -0.00052 0.00041 -0.05366 D2 -3.13874 -0.00026 0.00044 -0.00038 0.00006 -3.13868 D3 3.08769 0.00025 0.00060 0.00005 0.00065 3.08834 D4 0.00301 -0.00025 0.00011 0.00020 0.00031 0.00332 D5 1.98801 0.00001 0.00199 0.00358 0.00557 1.99358 D6 -2.24659 0.00001 0.00191 0.00354 0.00545 -2.24115 D7 -0.13027 0.00000 0.00206 0.00352 0.00559 -0.12468 D8 -1.15374 0.00000 0.00232 0.00301 0.00533 -1.14842 D9 0.89484 0.00000 0.00224 0.00297 0.00521 0.90005 D10 3.01116 0.00000 0.00239 0.00295 0.00535 3.01651 D11 -1.74533 -0.00099 0.00000 0.00000 0.00000 -1.74533 D12 2.55630 -0.00053 -0.00008 0.00001 -0.00007 2.55623 D13 0.30098 -0.00051 0.00050 -0.00010 0.00041 0.30139 D14 1.34057 -0.00049 0.00049 -0.00015 0.00034 1.34091 D15 -0.64099 -0.00003 0.00041 -0.00014 0.00027 -0.64071 D16 -2.89630 -0.00001 0.00099 -0.00024 0.00075 -2.89555 D17 0.87342 -0.00010 0.00042 -0.00001 0.00041 0.87383 D18 2.97479 -0.00010 0.00044 0.00000 0.00044 2.97523 D19 -1.19983 -0.00010 0.00045 -0.00003 0.00041 -1.19942 D20 -1.09683 0.00013 0.00023 -0.00003 0.00020 -1.09663 D21 1.00454 0.00013 0.00024 -0.00001 0.00023 1.00478 D22 3.11311 0.00013 0.00025 -0.00005 0.00020 3.11331 D23 -3.02259 -0.00003 -0.00020 0.00008 -0.00012 -3.02270 D24 -0.92121 -0.00003 -0.00018 0.00010 -0.00008 -0.92130 D25 1.18735 -0.00003 -0.00018 0.00006 -0.00011 1.18724 D26 0.94693 -0.00014 -0.00149 -0.00044 -0.00193 0.94500 D27 -1.27995 -0.00015 -0.00138 -0.00051 -0.00189 -1.28184 D28 3.01410 -0.00014 -0.00140 -0.00037 -0.00177 3.01233 D29 3.01773 0.00019 -0.00106 -0.00049 -0.00155 3.01618 D30 0.79085 0.00018 -0.00094 -0.00056 -0.00150 0.78935 D31 -1.19829 0.00019 -0.00097 -0.00042 -0.00138 -1.19967 D32 -1.29472 -0.00006 -0.00085 -0.00056 -0.00140 -1.29612 D33 2.76160 -0.00007 -0.00073 -0.00063 -0.00136 2.76024 D34 0.77246 -0.00006 -0.00075 -0.00048 -0.00124 0.77122 D35 3.06943 0.00000 0.00059 -0.00028 0.00031 3.06974 D36 -1.11038 -0.00001 0.00060 -0.00035 0.00024 -1.11014 D37 0.98210 0.00000 0.00055 -0.00032 0.00023 0.98233 D38 -0.98581 0.00001 0.00042 -0.00025 0.00017 -0.98564 D39 1.11756 0.00001 0.00042 -0.00032 0.00011 1.11767 D40 -3.07314 0.00001 0.00037 -0.00028 0.00009 -3.07305 D41 1.01740 0.00000 0.00038 -0.00035 0.00003 1.01743 D42 3.12078 -0.00001 0.00038 -0.00042 -0.00004 3.12074 D43 -1.06993 0.00000 0.00033 -0.00038 -0.00005 -1.06998 D44 -3.11885 0.00000 -0.00133 -0.00015 -0.00149 -3.12033 D45 -1.07191 0.00000 -0.00137 -0.00017 -0.00155 -1.07346 D46 1.04313 0.00000 -0.00146 -0.00017 -0.00163 1.04150 D47 0.93608 0.00000 -0.00107 -0.00028 -0.00135 0.93474 D48 2.98302 0.00000 -0.00111 -0.00030 -0.00141 2.98162 D49 -1.18513 0.00000 -0.00120 -0.00029 -0.00149 -1.18661 D50 -1.10607 0.00000 -0.00110 -0.00024 -0.00134 -1.10741 D51 0.94087 0.00000 -0.00114 -0.00026 -0.00140 0.93947 D52 3.05590 0.00000 -0.00123 -0.00025 -0.00148 3.05442 D53 1.13552 0.00000 -0.00008 -0.00012 -0.00021 1.13531 D54 -2.02117 0.00000 -0.00014 -0.00009 -0.00023 -2.02140 D55 -3.03385 0.00000 -0.00017 0.00001 -0.00015 -3.03401 D56 0.09264 0.00000 -0.00022 0.00005 -0.00018 0.09246 D57 -0.94425 0.00000 -0.00011 -0.00001 -0.00013 -0.94438 D58 2.18224 0.00000 -0.00017 0.00002 -0.00015 2.18210 D59 3.13024 0.00000 -0.00005 0.00003 -0.00001 3.13023 D60 -0.01181 0.00000 -0.00008 0.00006 -0.00002 -0.01183 D61 0.00298 0.00000 0.00000 0.00000 0.00001 0.00299 D62 -3.13907 0.00000 -0.00004 0.00003 0.00000 -3.13907 D63 -3.12632 0.00000 0.00005 -0.00003 0.00002 -3.12630 D64 0.01313 0.00000 0.00007 -0.00004 0.00003 0.01315 D65 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D66 3.14011 0.00000 0.00002 -0.00001 0.00001 3.14011 D67 -0.00451 0.00000 -0.00001 0.00000 -0.00001 -0.00453 D68 3.14041 0.00000 -0.00002 -0.00002 -0.00004 3.14038 D69 3.13753 0.00000 0.00003 -0.00003 0.00000 3.13753 D70 -0.00073 0.00000 0.00002 -0.00005 -0.00003 -0.00076 D71 0.00232 0.00000 0.00001 0.00000 0.00001 0.00233 D72 -3.13809 0.00000 0.00000 0.00001 0.00001 -3.13808 D73 3.14058 0.00000 0.00002 0.00002 0.00003 3.14061 D74 0.00016 0.00000 0.00001 0.00003 0.00003 0.00020 D75 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D76 -3.14047 0.00000 -0.00002 0.00003 0.00001 -3.14046 D77 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14154 D78 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D79 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D80 3.14096 0.00000 -0.00001 0.00001 -0.00001 3.14095 D81 3.13895 0.00000 0.00001 -0.00002 -0.00001 3.13894 D82 -0.00053 0.00000 0.00000 -0.00002 -0.00002 -0.00055 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014341 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-8.853270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171543 0.068519 -0.104989 2 6 0 1.384098 -0.115246 0.435784 3 6 0 2.127588 0.397378 1.661633 4 1 0 2.792666 1.199872 1.292179 5 6 0 3.049857 -0.744990 2.164274 6 1 0 3.647368 -1.153427 1.338582 7 1 0 3.740947 -0.404843 2.940056 8 1 0 2.461898 -1.574308 2.576583 9 14 0 1.255403 1.230932 3.166246 10 6 0 -0.125742 0.151255 3.887073 11 1 0 -0.557023 0.612300 4.783681 12 1 0 -0.938783 -0.010916 3.172823 13 1 0 0.254587 -0.836597 4.173593 14 6 0 0.657851 2.990848 2.769327 15 1 0 0.189794 3.429351 3.659225 16 1 0 1.512523 3.627854 2.511200 17 1 0 -0.058516 3.059232 1.946484 18 6 0 2.584434 1.469939 4.507249 19 6 0 3.670827 2.340155 4.291035 20 6 0 4.651421 2.543658 5.262391 21 6 0 4.567236 1.880175 6.488363 22 6 0 3.500570 1.014428 6.730273 23 6 0 2.525830 0.813904 5.749683 24 1 0 1.704928 0.133462 5.963031 25 1 0 3.426172 0.494315 7.682250 26 1 0 5.327482 2.038521 7.249076 27 1 0 5.478742 3.221105 5.065142 28 1 0 3.758855 2.873039 3.345562 29 6 0 -1.023321 0.858917 0.344979 30 1 0 -1.221814 1.689221 -0.347899 31 1 0 -1.922650 0.228305 0.337039 32 1 0 -0.922126 1.279636 1.343437 33 1 0 0.007457 -0.448846 -1.052004 34 1 0 2.034483 -0.760504 -0.161899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340333 0.000000 3 C 2.656165 1.522585 0.000000 4 H 3.178416 2.108794 1.105813 0.000000 5 C 3.754470 2.481736 1.551849 2.146902 0.000000 6 H 3.957070 2.648633 2.195242 2.504133 1.098001 7 H 4.715614 3.451084 2.209265 2.487940 1.093225 8 H 3.890428 2.805982 2.199191 3.074926 1.097024 9 Si 3.636886 3.046995 1.928570 2.424102 2.851015 10 C 4.003971 3.776511 3.176579 4.043536 3.722328 11 H 4.972485 4.816791 4.123168 4.874038 4.659733 12 H 3.461674 3.591384 3.442823 4.350465 4.179150 13 H 4.374060 3.970814 3.367607 4.346447 3.443733 14 C 4.127735 3.952300 3.180126 3.153886 4.477083 15 H 5.046270 4.937722 4.115614 4.165144 5.276359 16 H 4.616442 4.281896 3.396475 3.003310 4.648174 17 H 3.633984 3.800086 3.456249 3.466205 4.917471 18 C 5.390618 4.531053 3.075163 3.233105 3.257616 19 C 6.060557 5.110879 3.615208 3.326342 3.798268 20 C 7.416494 6.406348 4.893026 4.585118 4.793593 21 C 8.128746 7.123748 5.607842 5.532833 5.281257 22 C 7.661460 6.736186 5.287433 5.487111 4.913964 23 C 6.354168 5.514018 4.128468 4.482133 3.944606 24 H 6.259102 5.542133 4.330163 4.912969 4.124447 25 H 8.450740 7.553337 6.159833 6.460043 5.667940 26 H 9.194939 8.161491 6.644712 6.527883 6.228220 27 H 8.052044 7.023411 5.548653 5.053280 5.481280 28 H 5.713181 4.799596 3.409626 2.819466 3.871466 29 C 1.501633 2.598635 3.445986 3.946542 4.740584 30 H 2.151075 3.265124 4.114070 4.364100 5.521193 31 H 2.146291 3.326012 4.264687 4.908201 5.386271 32 H 2.181939 2.843976 3.190672 3.716002 4.533160 33 H 1.091526 2.054250 3.546108 3.996356 4.437156 34 H 2.039868 1.093885 2.162089 2.555828 2.538170 6 7 8 9 10 6 H 0.000000 7 H 1.770269 0.000000 8 H 1.764971 1.770798 0.000000 9 Si 3.840185 2.984100 3.110097 0.000000 10 C 4.736387 4.019624 3.375031 1.895483 0.000000 11 H 5.715190 4.786030 4.332023 2.506728 1.096573 12 H 5.069768 4.702046 3.790030 2.521246 1.094298 13 H 4.432678 3.723270 2.822567 2.508198 1.096629 14 C 5.306529 4.589700 4.912472 1.900504 3.150661 15 H 6.192096 5.275314 5.600997 2.492307 3.301120 16 H 5.365933 4.627358 5.288485 2.498085 4.082117 17 H 5.643546 5.236690 5.312175 2.560641 3.496675 18 C 4.248803 2.703410 3.606927 1.903086 3.077110 19 C 4.574128 3.060242 4.441157 2.886139 4.400955 20 C 5.483870 3.862106 5.381934 4.201191 5.516917 21 C 6.047243 4.300529 5.627426 4.735632 5.637368 22 C 5.813044 4.054363 5.003352 4.217812 4.688176 23 C 4.958432 3.294824 3.971927 2.908959 3.307454 24 H 5.178289 3.684226 3.867494 3.037847 2.767900 25 H 6.557904 4.836939 5.592572 5.064497 5.209333 26 H 6.924252 5.201421 6.564777 5.822674 6.678510 27 H 6.031394 4.547904 6.187912 5.040157 6.497851 28 H 4.500314 3.302918 4.695989 2.999323 4.774038 29 C 5.181902 5.570436 4.800770 3.645617 3.721943 30 H 5.885048 6.310685 5.724766 4.323869 4.636992 31 H 5.825578 6.265213 5.243017 4.371463 3.979642 32 H 5.176881 5.208735 4.595352 2.840183 2.894401 33 H 4.411382 5.466025 4.523007 4.708786 4.977183 34 H 2.237683 3.558179 2.888640 3.955924 4.678894 11 12 13 14 15 11 H 0.000000 12 H 1.768899 0.000000 13 H 1.769243 1.762789 0.000000 14 C 3.345300 3.423834 4.096819 0.000000 15 H 3.123766 3.653178 4.297335 1.096942 0.000000 16 H 4.305898 4.437037 4.927198 1.096754 1.762662 17 H 3.779639 3.421197 4.498393 1.093128 1.769782 18 C 3.268136 4.048047 3.295395 3.007533 3.208230 19 C 4.593789 5.294001 4.666503 3.437589 3.701772 20 C 5.575589 6.491727 5.651881 4.729053 4.822935 21 C 5.547204 6.699648 5.598031 5.508912 5.437459 22 C 4.518295 5.780540 4.527617 5.260834 5.120979 23 C 3.236940 4.395917 3.219745 4.136538 4.082602 24 H 2.595491 3.846468 2.499318 4.411436 4.297213 25 H 4.927622 6.296271 4.913344 6.167097 5.939133 26 H 6.537559 7.751266 6.592357 6.540683 6.420068 27 H 6.581454 7.430442 6.674699 5.344602 5.476580 28 H 5.079953 5.514965 5.169809 3.156287 3.625749 29 C 4.469936 2.959807 4.377911 3.639908 4.366120 30 H 5.285340 3.919956 5.385481 3.865807 4.591048 31 H 4.667442 3.011127 4.538008 4.495181 5.074055 32 H 3.523339 2.238851 3.724632 2.730886 3.349704 33 H 5.958179 4.351588 5.245788 5.182382 6.104862 34 H 5.749718 4.530184 4.687250 4.955789 5.963116 16 17 18 19 20 16 H 0.000000 17 H 1.763632 0.000000 18 C 3.128866 4.008560 0.000000 19 C 3.079652 4.463405 1.408642 0.000000 20 C 4.312448 5.783127 2.448580 1.395174 0.000000 21 C 5.310695 6.589114 2.832774 2.417309 1.396533 22 C 5.346298 6.303408 2.447168 2.781442 2.411986 23 C 4.408274 5.117095 1.406222 2.401690 2.783458 24 H 4.915581 5.272809 2.163101 3.395559 3.870628 25 H 6.341993 7.184766 3.426514 3.868762 3.399523 26 H 6.287079 7.626815 3.919849 3.403748 2.158504 27 H 4.734866 6.357157 3.428534 2.154964 1.087337 28 H 2.512352 4.069939 2.167364 1.088868 2.139953 29 C 4.334746 2.887395 5.541997 6.308759 7.695582 30 H 4.405603 2.914512 6.173173 6.773577 8.167025 31 H 5.299464 3.752260 6.264671 7.168052 8.534538 32 H 3.578451 2.067958 4.726720 5.559519 6.929673 33 H 5.619709 4.615398 6.420891 7.053147 8.390058 34 H 5.164841 4.839040 5.203678 5.667480 6.869408 21 22 23 24 25 21 C 0.000000 22 C 1.394924 0.000000 23 C 2.418661 1.397099 0.000000 24 H 3.394081 2.142217 1.087381 0.000000 25 H 2.155922 1.087342 2.155822 2.459392 0.000000 26 H 1.087075 2.157668 3.405455 4.290228 2.487407 27 H 2.157428 3.399301 3.870776 4.957965 4.300893 28 H 3.393591 3.870066 3.397084 4.309877 4.957405 29 C 8.368898 7.826988 6.466012 6.287458 8.588740 30 H 8.960136 8.535618 7.210514 7.128396 9.354938 31 H 9.093188 8.420376 7.030548 6.694781 9.090257 32 H 7.547450 6.974853 5.614295 5.436522 7.726899 33 H 9.114443 8.654875 7.362044 7.240940 9.426790 34 H 7.590389 7.266487 6.137344 6.198592 8.064865 26 27 28 29 30 26 H 0.000000 27 H 2.488163 0.000000 28 H 4.288873 2.456851 0.000000 29 C 9.454666 8.374765 5.994112 0.000000 30 H 10.036399 8.749007 6.312696 1.099493 0.000000 31 H 10.179270 9.278599 6.951641 1.098421 1.759145 32 H 8.631922 7.654509 5.334699 1.088192 1.765839 33 H 10.168461 8.990161 6.666821 2.173548 2.564801 34 H 8.579099 7.418766 5.336513 3.497087 4.079120 31 32 33 34 31 H 0.000000 32 H 1.766120 0.000000 33 H 2.472506 3.096759 0.000000 34 H 4.109207 3.894836 2.235678 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085533 0.3344739 0.3202432 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8976969985 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000105 0.000371 -0.000170 Rot= 1.000000 -0.000019 0.000015 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) = -796.927114866 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 -0.000501936 -0.001081943 0.000763931 2 6 0.001009546 0.001632134 -0.001293318 3 6 -0.001408128 0.000300614 0.000722359 4 1 0.000900182 -0.000840506 -0.000196715 5 6 -0.000011387 0.000000731 -0.000003744 6 1 -0.000004648 -0.000001686 -0.000002967 7 1 -0.000002256 -0.000003960 -0.000000939 8 1 -0.000002360 -0.000002767 -0.000000358 9 14 0.000008800 0.000001060 0.000001407 10 6 -0.000004709 0.000001949 -0.000001622 11 1 0.000000692 0.000004942 -0.000000336 12 1 -0.000004243 0.000004486 0.000003604 13 1 -0.000001396 0.000003529 -0.000003034 14 6 0.000003579 0.000001180 0.000005977 15 1 0.000005327 0.000003204 0.000001486 16 1 0.000004625 0.000002843 0.000002133 17 1 0.000004992 0.000006691 0.000004863 18 6 0.000003113 0.000002608 -0.000000639 19 6 0.000002443 -0.000004795 0.000000420 20 6 0.000001952 -0.000008363 0.000001013 21 6 0.000003403 -0.000008144 0.000000070 22 6 0.000001532 -0.000005525 0.000001033 23 6 -0.000002573 -0.000002509 -0.000002830 24 1 -0.000001046 -0.000001796 0.000000615 25 1 -0.000000671 -0.000007024 -0.000000916 26 1 0.000002653 -0.000009431 -0.000000112 27 1 0.000004977 -0.000008259 0.000001952 28 1 0.000004692 -0.000004546 0.000002274 29 6 -0.000004207 0.000003778 -0.000000037 30 1 -0.000001269 0.000004228 0.000002299 31 1 -0.000004386 0.000007580 -0.000000423 32 1 0.000002240 0.000003909 -0.000006238 33 1 -0.000003834 0.000006435 -0.000000743 34 1 -0.000005699 -0.000000645 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632134 RMS 0.000335977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979538 RMS 0.000118715 Search for a local minimum. Step number 6 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 6 DE= -1.02D-07 DEPred=-8.85D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.49D-02 DXMaxT set to 7.87D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00044 0.00051 0.00072 0.00198 0.00286 Eigenvalues --- 0.00369 0.01284 0.01609 0.01974 0.02010 Eigenvalues --- 0.02066 0.02138 0.02165 0.02285 0.02355 Eigenvalues --- 0.02384 0.02400 0.02508 0.02865 0.02970 Eigenvalues --- 0.03307 0.03498 0.03882 0.04581 0.04862 Eigenvalues --- 0.05019 0.05166 0.05357 0.05446 0.06158 Eigenvalues --- 0.06790 0.06907 0.08127 0.10206 0.11437 Eigenvalues --- 0.12275 0.12813 0.13263 0.13423 0.13607 Eigenvalues --- 0.13992 0.14374 0.14614 0.14838 0.14971 Eigenvalues --- 0.15335 0.15671 0.15937 0.15977 0.16067 Eigenvalues --- 0.16248 0.16466 0.16538 0.16688 0.17167 Eigenvalues --- 0.17353 0.18606 0.19717 0.19841 0.20093 Eigenvalues --- 0.20716 0.21920 0.22003 0.23303 0.27587 Eigenvalues --- 0.31028 0.32480 0.33547 0.33772 0.33825 Eigenvalues --- 0.33862 0.33998 0.34032 0.34072 0.34159 Eigenvalues --- 0.34250 0.34387 0.34552 0.34595 0.34688 Eigenvalues --- 0.34808 0.34914 0.35109 0.35126 0.35134 Eigenvalues --- 0.35159 0.35267 0.35613 0.41524 0.41630 Eigenvalues --- 0.45508 0.45754 0.46678 0.51360 0.62201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.63077733D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60851 -0.55475 -0.14217 0.09567 -0.00725 Iteration 1 RMS(Cart)= 0.00111892 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53286 0.00000 0.00001 -0.00001 -0.00001 2.53286 R2 2.83767 0.00000 -0.00004 0.00000 -0.00004 2.83763 R3 2.06268 0.00000 0.00001 0.00000 0.00001 2.06269 R4 2.87727 0.00001 0.00002 -0.00001 0.00001 2.87728 R5 2.06714 0.00000 0.00001 -0.00001 0.00000 2.06714 R6 2.08968 0.00000 -0.00001 0.00000 -0.00001 2.08967 R7 2.93257 0.00000 0.00001 -0.00001 0.00000 2.93257 R8 3.64447 0.00001 -0.00001 0.00004 0.00003 3.64450 R9 2.07492 0.00000 -0.00001 0.00001 0.00000 2.07492 R10 2.06590 0.00000 0.00000 0.00000 0.00000 2.06589 R11 2.07307 0.00000 0.00001 0.00000 0.00000 2.07308 R12 3.58194 0.00000 -0.00004 0.00003 -0.00001 3.58194 R13 3.59143 0.00000 -0.00001 0.00002 0.00001 3.59144 R14 3.59631 0.00000 0.00001 0.00001 0.00001 3.59633 R15 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R16 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R17 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R18 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R19 2.07257 0.00000 0.00001 0.00000 0.00000 2.07257 R20 2.06571 0.00000 0.00001 0.00000 0.00001 2.06572 R21 2.66195 0.00000 -0.00001 0.00001 0.00000 2.66195 R22 2.65737 0.00000 0.00001 0.00000 0.00000 2.65738 R23 2.63650 0.00000 0.00001 0.00000 0.00000 2.63650 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63907 0.00000 0.00000 0.00000 0.00000 2.63906 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63602 0.00000 0.00001 -0.00001 0.00000 2.63603 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64013 0.00000 -0.00001 0.00001 0.00000 2.64013 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R32 2.07774 0.00000 -0.00002 -0.00001 -0.00003 2.07771 R33 2.07571 0.00000 0.00003 0.00001 0.00004 2.07576 R34 2.05639 -0.00001 0.00000 -0.00001 -0.00001 2.05637 A1 2.30651 0.00002 0.00000 0.00003 0.00003 2.30654 A2 2.00541 -0.00001 0.00000 0.00000 0.00000 2.00540 A3 1.97126 -0.00001 0.00001 -0.00003 -0.00002 1.97124 A4 2.37521 0.00004 0.00006 -0.00001 0.00005 2.37527 A5 1.98047 0.00000 -0.00001 -0.00002 -0.00003 1.98045 A6 1.92641 -0.00002 -0.00005 0.00003 -0.00002 1.92639 A7 1.84318 -0.00001 0.00006 -0.00004 0.00002 1.84320 A8 1.87878 -0.00013 -0.00003 -0.00007 -0.00010 1.87868 A9 2.15652 0.00013 0.00000 0.00006 0.00006 2.15659 A10 1.85980 -0.00034 -0.00002 0.00004 0.00002 1.85982 A11 1.79158 0.00029 -0.00002 0.00000 -0.00002 1.79156 A12 1.91160 0.00000 0.00001 0.00001 0.00001 1.91161 A13 1.93228 0.00000 0.00000 -0.00003 -0.00003 1.93225 A14 1.95681 0.00000 -0.00001 0.00002 0.00001 1.95682 A15 1.93875 0.00001 0.00001 0.00002 0.00003 1.93878 A16 1.88112 0.00000 0.00002 -0.00001 0.00000 1.88112 A17 1.86825 0.00000 0.00000 0.00000 0.00000 1.86824 A18 1.88317 0.00000 -0.00002 0.00001 -0.00001 1.88316 A19 1.96062 0.00000 0.00004 0.00002 0.00006 1.96068 A20 1.96005 0.00001 -0.00003 0.00006 0.00003 1.96008 A21 1.86314 0.00000 0.00000 0.00006 0.00006 1.86320 A22 1.95821 0.00000 0.00001 -0.00011 -0.00010 1.95811 A23 1.88854 0.00000 0.00001 -0.00001 0.00000 1.88854 A24 1.82393 0.00000 -0.00004 -0.00002 -0.00006 1.82387 A25 1.93695 0.00000 0.00003 -0.00007 -0.00005 1.93691 A26 1.95797 0.00001 -0.00008 0.00006 -0.00002 1.95795 A27 1.93880 0.00000 0.00005 0.00000 0.00005 1.93885 A28 1.87945 0.00000 -0.00001 -0.00001 -0.00003 1.87942 A29 1.87707 0.00000 0.00000 0.00001 0.00001 1.87708 A30 1.86995 0.00000 0.00002 0.00001 0.00004 1.86999 A31 1.91231 0.00000 -0.00001 -0.00004 -0.00004 1.91226 A32 1.91982 0.00000 -0.00002 0.00006 0.00004 1.91986 A33 2.00555 0.00000 0.00006 0.00000 0.00006 2.00561 A34 1.86634 0.00000 0.00002 -0.00002 0.00000 1.86634 A35 1.88182 0.00000 -0.00002 -0.00001 -0.00003 1.88178 A36 1.87255 0.00000 -0.00004 0.00001 -0.00003 1.87252 A37 2.10369 0.00001 0.00003 0.00002 0.00005 2.10374 A38 2.13516 -0.00001 -0.00003 -0.00002 -0.00004 2.13512 A39 2.04424 0.00000 0.00000 -0.00001 -0.00001 2.04424 A40 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A41 2.09204 0.00000 0.00001 0.00000 0.00001 2.09205 A42 2.06728 0.00000 -0.00001 0.00000 -0.00001 2.06727 A43 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A44 2.09365 0.00000 0.00000 0.00001 0.00000 2.09365 A45 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09567 A46 2.08656 0.00000 0.00000 0.00000 -0.00001 2.08655 A47 2.09781 0.00000 0.00001 -0.00001 0.00000 2.09781 A48 2.09882 0.00000 -0.00001 0.00001 0.00000 2.09882 A49 2.09540 0.00000 0.00000 0.00000 0.00000 2.09539 A50 2.09558 0.00000 0.00000 0.00000 0.00001 2.09559 A51 2.09221 0.00000 0.00000 0.00000 -0.00001 2.09220 A52 2.12244 0.00000 0.00000 0.00000 0.00001 2.12245 A53 2.09064 0.00000 -0.00001 0.00001 0.00000 2.09064 A54 2.07010 0.00000 0.00000 -0.00001 -0.00001 2.07009 A55 1.93083 0.00000 -0.00002 -0.00002 -0.00004 1.93079 A56 1.92531 0.00000 0.00003 0.00001 0.00005 1.92536 A57 1.98717 0.00000 -0.00002 0.00000 -0.00002 1.98716 A58 1.85583 0.00000 -0.00004 -0.00001 -0.00004 1.85578 A59 1.87867 0.00000 0.00005 -0.00002 0.00003 1.87870 A60 1.88045 0.00000 -0.00001 0.00003 0.00003 1.88048 D1 -0.05366 0.00025 -0.00024 0.00013 -0.00011 -0.05377 D2 -3.13868 -0.00026 -0.00018 -0.00004 -0.00022 -3.13890 D3 3.08834 0.00025 0.00010 0.00015 0.00025 3.08859 D4 0.00332 -0.00025 0.00016 -0.00002 0.00014 0.00346 D5 1.99358 0.00000 0.00268 0.00051 0.00319 1.99676 D6 -2.24115 0.00000 0.00264 0.00050 0.00314 -2.23801 D7 -0.12468 0.00000 0.00265 0.00055 0.00320 -0.12149 D8 -1.14842 0.00000 0.00234 0.00049 0.00283 -1.14559 D9 0.90005 0.00000 0.00230 0.00048 0.00278 0.90283 D10 3.01651 0.00000 0.00231 0.00053 0.00284 3.01935 D11 -1.74533 -0.00098 0.00000 0.00000 0.00000 -1.74533 D12 2.55623 -0.00052 0.00001 0.00000 0.00001 2.55624 D13 0.30139 -0.00050 0.00003 0.00001 0.00004 0.30143 D14 1.34091 -0.00048 -0.00006 0.00017 0.00011 1.34102 D15 -0.64071 -0.00003 -0.00005 0.00017 0.00012 -0.64059 D16 -2.89555 -0.00001 -0.00002 0.00017 0.00015 -2.89540 D17 0.87383 -0.00010 0.00009 -0.00019 -0.00010 0.87373 D18 2.97523 -0.00010 0.00011 -0.00021 -0.00011 2.97513 D19 -1.19942 -0.00010 0.00009 -0.00018 -0.00009 -1.19951 D20 -1.09663 0.00014 0.00005 -0.00013 -0.00008 -1.09671 D21 1.00478 0.00013 0.00006 -0.00015 -0.00009 1.00468 D22 3.11331 0.00013 0.00004 -0.00012 -0.00008 3.11323 D23 -3.02270 -0.00003 0.00007 -0.00015 -0.00008 -3.02279 D24 -0.92130 -0.00003 0.00008 -0.00018 -0.00009 -0.92139 D25 1.18724 -0.00003 0.00007 -0.00014 -0.00008 1.18716 D26 0.94500 -0.00013 -0.00048 -0.00022 -0.00070 0.94430 D27 -1.28184 -0.00014 -0.00050 -0.00014 -0.00064 -1.28247 D28 3.01233 -0.00013 -0.00044 -0.00018 -0.00062 3.01171 D29 3.01618 0.00019 -0.00041 -0.00023 -0.00064 3.01554 D30 0.78935 0.00019 -0.00043 -0.00015 -0.00058 0.78876 D31 -1.19967 0.00019 -0.00038 -0.00019 -0.00057 -1.20024 D32 -1.29612 -0.00006 -0.00043 -0.00019 -0.00062 -1.29674 D33 2.76024 -0.00006 -0.00046 -0.00010 -0.00056 2.75968 D34 0.77122 -0.00006 -0.00040 -0.00015 -0.00054 0.77067 D35 3.06974 0.00000 -0.00015 -0.00035 -0.00049 3.06924 D36 -1.11014 0.00000 -0.00020 -0.00037 -0.00057 -1.11071 D37 0.98233 0.00000 -0.00019 -0.00032 -0.00051 0.98182 D38 -0.98564 0.00000 -0.00014 -0.00034 -0.00048 -0.98612 D39 1.11767 0.00000 -0.00020 -0.00036 -0.00056 1.11711 D40 -3.07305 0.00000 -0.00019 -0.00031 -0.00050 -3.07354 D41 1.01743 0.00000 -0.00018 -0.00043 -0.00061 1.01682 D42 3.12074 0.00000 -0.00023 -0.00046 -0.00069 3.12005 D43 -1.06998 0.00000 -0.00022 -0.00040 -0.00062 -1.07060 D44 -3.12033 0.00000 0.00024 0.00026 0.00050 -3.11984 D45 -1.07346 0.00000 0.00024 0.00025 0.00049 -1.07296 D46 1.04150 0.00000 0.00023 0.00030 0.00053 1.04203 D47 0.93474 0.00000 0.00020 0.00027 0.00047 0.93520 D48 2.98162 0.00000 0.00020 0.00026 0.00046 2.98208 D49 -1.18661 0.00000 0.00019 0.00031 0.00050 -1.18611 D50 -1.10741 0.00000 0.00020 0.00035 0.00055 -1.10686 D51 0.93947 0.00000 0.00021 0.00034 0.00055 0.94001 D52 3.05442 0.00000 0.00019 0.00039 0.00058 3.05501 D53 1.13531 0.00000 0.00002 -0.00017 -0.00015 1.13516 D54 -2.02140 0.00000 0.00006 -0.00021 -0.00015 -2.02154 D55 -3.03401 0.00000 0.00007 -0.00011 -0.00004 -3.03405 D56 0.09246 0.00000 0.00012 -0.00015 -0.00003 0.09243 D57 -0.94438 0.00000 0.00007 -0.00026 -0.00019 -0.94456 D58 2.18210 0.00000 0.00012 -0.00030 -0.00018 2.18191 D59 3.13023 0.00000 0.00005 -0.00005 0.00000 3.13023 D60 -0.01183 0.00000 0.00006 -0.00007 -0.00001 -0.01184 D61 0.00299 0.00000 0.00001 -0.00001 0.00000 0.00299 D62 -3.13907 0.00000 0.00002 -0.00003 -0.00001 -3.13908 D63 -3.12630 0.00000 -0.00005 0.00004 -0.00001 -3.12631 D64 0.01315 0.00000 -0.00006 0.00007 0.00001 0.01316 D65 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00065 D66 3.14011 0.00000 -0.00001 0.00003 0.00001 3.14013 D67 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00452 D68 3.14038 0.00000 -0.00002 0.00002 0.00000 3.14038 D69 3.13753 0.00000 -0.00001 0.00004 0.00002 3.13755 D70 -0.00076 0.00000 -0.00003 0.00004 0.00001 -0.00074 D71 0.00233 0.00000 0.00000 -0.00001 -0.00001 0.00232 D72 -3.13808 0.00000 0.00001 -0.00001 -0.00001 -3.13809 D73 3.14061 0.00000 0.00001 -0.00001 0.00000 3.14061 D74 0.00020 0.00000 0.00002 -0.00002 0.00000 0.00020 D75 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00124 D76 -3.14046 0.00000 0.00002 -0.00003 -0.00001 -3.14047 D77 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D78 -0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00006 D79 -0.00276 0.00000 -0.00001 0.00001 0.00001 -0.00275 D80 3.14095 0.00000 0.00001 -0.00002 -0.00001 3.14093 D81 3.13894 0.00000 -0.00002 0.00004 0.00001 3.13895 D82 -0.00055 0.00000 -0.00001 0.00000 0.00000 -0.00055 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006237 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-2.012419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171425 0.068017 -0.104926 2 6 0 1.384109 -0.115217 0.435729 3 6 0 2.127631 0.397841 1.661380 4 1 0 2.792387 1.200499 1.291718 5 6 0 3.050322 -0.744231 2.163923 6 1 0 3.647696 -1.152606 1.338103 7 1 0 3.741546 -0.403817 2.939465 8 1 0 2.462709 -1.573660 2.576503 9 14 0 1.255512 1.231304 3.166105 10 6 0 -0.125926 0.151866 3.886718 11 1 0 -0.556758 0.612686 4.783659 12 1 0 -0.939234 -0.009509 3.172594 13 1 0 0.253990 -0.836312 4.172651 14 6 0 0.658243 2.991392 2.769495 15 1 0 0.190690 3.429946 3.659631 16 1 0 1.512944 3.628219 2.511020 17 1 0 -0.058491 3.060050 1.946986 18 6 0 2.584458 1.469956 4.507266 19 6 0 3.671102 2.339910 4.291268 20 6 0 4.651606 2.543101 5.262782 21 6 0 4.567087 1.879558 6.488697 22 6 0 3.500166 1.014066 6.730395 23 6 0 2.525515 0.813859 5.749653 24 1 0 1.704421 0.133599 5.962841 25 1 0 3.425499 0.493896 7.682320 26 1 0 5.327267 2.037661 7.249527 27 1 0 5.479128 3.220353 5.065700 28 1 0 3.759419 2.872828 3.345842 29 6 0 -1.023712 0.857940 0.345074 30 1 0 -1.224525 1.686130 -0.349641 31 1 0 -1.922242 0.226119 0.340340 32 1 0 -0.921321 1.281410 1.342238 33 1 0 0.007327 -0.449772 -1.051711 34 1 0 2.034594 -0.760439 -0.161886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340331 0.000000 3 C 2.656194 1.522588 0.000000 4 H 3.178455 2.108809 1.105807 0.000000 5 C 3.754394 2.481648 1.551849 2.146915 0.000000 6 H 3.956857 2.648449 2.195220 2.504158 1.098001 7 H 4.715582 3.451013 2.209271 2.487931 1.093223 8 H 3.890392 2.805948 2.199214 3.074950 1.097025 9 Si 3.637049 3.047065 1.928587 2.424099 2.851043 10 C 4.003583 3.776356 3.176658 4.043539 3.722844 11 H 4.972442 4.816773 4.123194 4.874007 4.659964 12 H 3.461460 3.591591 3.443162 4.350495 4.180166 13 H 4.372905 3.970105 3.367514 4.346474 3.444262 14 C 4.128609 3.952767 3.180177 3.153680 4.477012 15 H 5.047260 4.938216 4.115630 4.164886 5.276210 16 H 4.617129 4.282142 3.396331 3.002914 4.647830 17 H 3.635308 3.800963 3.456596 3.466239 4.917757 18 C 5.390777 4.531117 3.075254 3.233510 3.257438 19 C 6.061003 5.111083 3.615279 3.326815 3.797748 20 C 7.416897 6.406531 4.893126 4.585698 4.793077 21 C 8.128923 7.123826 5.607978 5.533468 5.280957 22 C 7.661406 6.736156 5.287579 5.487706 4.913922 23 C 6.354062 5.513961 4.128602 4.482621 3.944682 24 H 6.258768 5.541974 4.330300 4.913383 4.124780 25 H 8.450537 7.553236 6.159984 6.460643 5.668017 26 H 9.195117 8.161569 6.644852 6.528548 6.227902 27 H 8.052597 7.023663 5.548738 5.053843 5.480633 28 H 5.713884 4.799924 3.409648 2.819798 3.870770 29 C 1.501609 2.598626 3.446059 3.946657 4.740561 30 H 2.151012 3.265981 4.115926 4.366404 5.522588 31 H 2.146322 3.325292 4.263345 4.907368 5.384554 32 H 2.181902 2.843823 3.190400 3.714933 4.533468 33 H 1.091529 2.054248 3.546125 3.996450 4.436984 34 H 2.039849 1.093886 2.162076 2.555874 2.537983 6 7 8 9 10 6 H 0.000000 7 H 1.770269 0.000000 8 H 1.764969 1.770790 0.000000 9 Si 3.840203 2.984183 3.110109 0.000000 10 C 4.736804 4.020375 3.375669 1.895479 0.000000 11 H 5.715378 4.786413 4.332301 2.506690 1.096573 12 H 5.070696 4.703140 3.791453 2.521224 1.094297 13 H 4.433052 3.724359 2.823086 2.508231 1.096627 14 C 5.306452 4.589454 4.912539 1.900510 3.150557 15 H 6.191944 5.274937 5.601010 2.492277 3.301155 16 H 5.365555 4.626829 5.288278 2.498121 4.082091 17 H 5.643849 5.236762 5.312628 2.560697 3.496376 18 C 4.248753 2.703309 3.606420 1.903094 3.077113 19 C 4.573773 3.059473 4.440345 2.886187 4.400979 20 C 5.483539 3.861391 5.380993 4.201229 5.516917 21 C 6.047141 4.300275 5.626578 4.735650 5.637338 22 C 5.813179 4.054604 5.002746 4.217799 4.688116 23 C 4.958633 3.295242 3.971532 2.908932 3.307400 24 H 5.178691 3.685037 3.867431 3.037797 2.767813 25 H 6.558158 4.837401 5.592059 5.064466 5.209241 26 H 6.924138 5.201150 6.563877 5.822691 6.678474 27 H 6.030912 4.546942 6.186877 5.040210 6.497864 28 H 4.499735 3.301797 4.695167 2.999409 4.774106 29 C 5.181743 5.570510 4.800739 3.645886 3.721264 30 H 5.886038 6.312524 5.725753 4.326422 4.637632 31 H 5.824141 6.263446 5.240938 4.369607 3.976061 32 H 5.176907 5.208977 4.596356 2.840352 2.895324 33 H 4.411063 5.465893 4.522827 4.708922 4.976727 34 H 2.237378 3.557983 2.888492 3.955949 4.678819 11 12 13 14 15 11 H 0.000000 12 H 1.768882 0.000000 13 H 1.769248 1.762811 0.000000 14 C 3.345344 3.423423 4.096778 0.000000 15 H 3.123952 3.652915 4.297460 1.096940 0.000000 16 H 4.306042 4.436656 4.927274 1.096755 1.762662 17 H 3.779494 3.420529 4.498097 1.093135 1.769765 18 C 3.267805 4.048033 3.295743 3.007477 3.207830 19 C 4.593534 5.293997 4.666810 3.437665 3.701407 20 C 5.575224 6.491703 5.652243 4.729101 4.822485 21 C 5.546703 6.699604 5.598467 5.508875 5.436926 22 C 4.517690 5.780478 4.528091 5.260710 5.120420 23 C 3.236359 4.395868 3.220221 4.136386 4.082096 24 H 2.594788 3.846410 2.499851 4.411227 4.296750 25 H 4.926938 6.296185 4.913827 6.166931 5.938552 26 H 6.537034 7.751214 6.592801 6.540647 6.419519 27 H 6.581140 7.430426 6.675039 5.344709 5.476179 28 H 5.079857 5.515000 5.170046 3.156505 3.625558 29 C 4.469814 2.958796 4.376456 3.641210 4.367640 30 H 5.286678 3.919530 5.385151 3.870083 4.595432 31 H 4.664446 3.007239 4.533360 4.495156 5.074119 32 H 3.524695 2.239864 3.725230 2.730590 3.350088 33 H 5.958066 4.351386 5.244446 5.183330 6.105946 34 H 5.749695 4.530597 4.686632 4.956165 5.963498 16 17 18 19 20 16 H 0.000000 17 H 1.763620 0.000000 18 C 3.129096 4.008568 0.000000 19 C 3.080044 4.463645 1.408642 0.000000 20 C 4.312874 5.783317 2.448581 1.395176 0.000000 21 C 5.311075 6.589133 2.832783 2.417314 1.396532 22 C 5.346585 6.303261 2.447174 2.781443 2.411981 23 C 4.408477 5.116907 1.406223 2.401685 2.783449 24 H 4.915699 5.272482 2.163103 3.395556 3.870619 25 H 6.342255 7.184524 3.426516 3.868763 3.399522 26 H 6.287478 7.626835 3.919857 3.403753 2.158504 27 H 4.735332 6.357461 3.428535 2.154967 1.087338 28 H 2.512806 4.070416 2.167369 1.088867 2.139948 29 C 4.335942 2.889129 5.542319 6.309514 7.696289 30 H 4.410083 2.919211 6.176134 6.777362 8.170840 31 H 5.299682 3.753138 6.262647 7.166829 8.533131 32 H 3.577598 2.067307 4.726884 5.559455 6.929650 33 H 5.620493 4.616857 6.420995 7.053580 8.390438 34 H 5.164965 4.839885 5.203652 5.667531 6.869437 21 22 23 24 25 21 C 0.000000 22 C 1.394925 0.000000 23 C 2.418661 1.397099 0.000000 24 H 3.394077 2.142210 1.087381 0.000000 25 H 2.155927 1.087342 2.155818 2.459376 0.000000 26 H 1.087075 2.157670 3.405456 4.290224 2.487417 27 H 2.157422 3.399294 3.870767 4.957956 4.300891 28 H 3.393590 3.870066 3.397084 4.309882 4.957405 29 C 8.369280 7.827016 6.465944 6.287026 8.588550 30 H 8.963429 8.538226 7.212839 7.129973 9.357166 31 H 9.091070 8.417611 7.027705 6.691320 9.087063 32 H 7.547611 6.975188 5.614675 5.437091 7.727332 33 H 9.114546 8.654705 7.361832 7.240469 9.426437 34 H 7.590347 7.266382 6.137239 6.198435 8.064710 26 27 28 29 30 26 H 0.000000 27 H 2.488156 0.000000 28 H 4.288870 2.456845 0.000000 29 C 9.455060 8.375694 5.995226 0.000000 30 H 10.039766 8.753213 6.317005 1.099478 0.000000 31 H 10.177127 9.277648 6.951214 1.098442 1.759123 32 H 8.632081 7.654372 5.334451 1.088186 1.765839 33 H 10.168561 8.990726 6.667558 2.173513 2.563677 34 H 8.579050 7.418840 5.336648 3.497056 4.079560 31 32 33 34 31 H 0.000000 32 H 1.766149 0.000000 33 H 2.473433 3.096832 0.000000 34 H 4.108781 3.894736 2.235646 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085941 0.3344684 0.3202220 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8899489602 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000112 0.000221 -0.000127 Rot= 1.000000 -0.000010 0.000012 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) = -796.927114892 A.U. after 6 cycles NFock= 6 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 -0.000506275 -0.001093024 0.000766274 2 6 0.001005033 0.001634074 -0.001298197 3 6 -0.001406770 0.000302014 0.000722543 4 1 0.000905575 -0.000840570 -0.000197875 5 6 -0.000004300 0.000002766 -0.000000334 6 1 -0.000003423 -0.000002457 -0.000001558 7 1 -0.000002129 -0.000004373 -0.000000372 8 1 -0.000004605 -0.000000981 -0.000001374 9 14 0.000002810 0.000000860 0.000004602 10 6 -0.000006136 0.000002737 -0.000002673 11 1 0.000001016 0.000004557 0.000000336 12 1 -0.000002155 0.000004112 0.000001800 13 1 -0.000001656 0.000002502 -0.000002800 14 6 0.000002993 0.000002638 0.000001294 15 1 0.000005093 0.000002257 0.000002412 16 1 0.000005623 0.000001741 0.000002310 17 1 0.000004349 0.000004442 0.000003018 18 6 0.000003143 -0.000002185 -0.000001588 19 6 0.000003426 -0.000003527 0.000000407 20 6 0.000002621 -0.000007344 0.000000064 21 6 0.000001036 -0.000009168 0.000000820 22 6 0.000002446 -0.000004828 0.000000934 23 6 -0.000002289 -0.000004145 -0.000002757 24 1 -0.000001280 -0.000001808 0.000000325 25 1 -0.000000302 -0.000006521 -0.000000715 26 1 0.000002832 -0.000009510 -0.000000084 27 1 0.000004484 -0.000008210 0.000001246 28 1 0.000003227 -0.000004402 0.000001167 29 6 -0.000006096 0.000006946 0.000002576 30 1 0.000001573 0.000007923 0.000001483 31 1 -0.000001105 0.000008414 -0.000000903 32 1 0.000000961 0.000006249 -0.000001140 33 1 -0.000003949 0.000007257 -0.000000987 34 1 -0.000005771 0.000001562 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634074 RMS 0.000336696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976528 RMS 0.000118237 Search for a local minimum. Step number 7 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 6 7 DE= -2.65D-08 DEPred=-2.01D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.94D-03 DXMaxT set to 7.87D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00043 0.00048 0.00074 0.00191 0.00287 Eigenvalues --- 0.00350 0.01288 0.01611 0.01975 0.02011 Eigenvalues --- 0.02066 0.02138 0.02165 0.02284 0.02345 Eigenvalues --- 0.02383 0.02397 0.02507 0.02862 0.02952 Eigenvalues --- 0.03300 0.03500 0.03887 0.04585 0.04866 Eigenvalues --- 0.05024 0.05170 0.05357 0.05446 0.06153 Eigenvalues --- 0.06798 0.06918 0.08122 0.10285 0.11336 Eigenvalues --- 0.12272 0.12804 0.13322 0.13395 0.13640 Eigenvalues --- 0.13994 0.14343 0.14590 0.14843 0.14959 Eigenvalues --- 0.15337 0.15676 0.15938 0.15970 0.16066 Eigenvalues --- 0.16250 0.16442 0.16555 0.16660 0.17156 Eigenvalues --- 0.17393 0.18612 0.19735 0.19861 0.20099 Eigenvalues --- 0.20817 0.21911 0.22009 0.23327 0.27698 Eigenvalues --- 0.31282 0.32472 0.33558 0.33749 0.33826 Eigenvalues --- 0.33868 0.33997 0.34033 0.34076 0.34135 Eigenvalues --- 0.34229 0.34385 0.34553 0.34597 0.34701 Eigenvalues --- 0.34794 0.34928 0.35107 0.35126 0.35134 Eigenvalues --- 0.35159 0.35270 0.35651 0.41526 0.41651 Eigenvalues --- 0.45510 0.45759 0.46676 0.48008 0.61501 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.84394992D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10304 -0.09526 -0.03160 0.00980 0.01403 Iteration 1 RMS(Cart)= 0.00017138 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53286 0.00000 0.00000 0.00000 0.00000 2.53286 R2 2.83763 0.00000 0.00000 0.00001 0.00000 2.83763 R3 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R4 2.87728 0.00000 0.00000 0.00000 0.00000 2.87727 R5 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R6 2.08967 0.00000 0.00000 0.00000 0.00000 2.08968 R7 2.93257 0.00000 -0.00001 0.00000 -0.00001 2.93256 R8 3.64450 0.00000 0.00000 0.00001 0.00001 3.64451 R9 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R10 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R11 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 R12 3.58194 0.00000 0.00000 0.00000 0.00000 3.58194 R13 3.59144 0.00000 0.00000 0.00000 0.00000 3.59144 R14 3.59633 0.00000 0.00000 -0.00001 -0.00001 3.59632 R15 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R16 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R17 2.07233 0.00000 0.00000 0.00000 0.00000 2.07232 R18 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R19 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R20 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R21 2.66195 0.00000 0.00000 0.00000 0.00000 2.66195 R22 2.65738 0.00000 0.00000 0.00000 0.00000 2.65737 R23 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63906 0.00000 0.00000 0.00000 0.00000 2.63906 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63603 0.00000 0.00000 0.00000 0.00000 2.63602 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64013 0.00000 0.00000 0.00000 0.00000 2.64014 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R32 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R33 2.07576 0.00000 0.00000 0.00000 0.00000 2.07576 R34 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 A1 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 A2 2.00540 0.00000 0.00000 0.00001 0.00001 2.00541 A3 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A4 2.37527 0.00001 0.00001 -0.00001 0.00000 2.37526 A5 1.98045 0.00002 0.00000 0.00000 0.00000 1.98045 A6 1.92639 -0.00001 -0.00001 0.00001 0.00000 1.92639 A7 1.84320 -0.00001 -0.00003 0.00000 -0.00002 1.84318 A8 1.87868 -0.00011 0.00001 0.00003 0.00004 1.87872 A9 2.15659 0.00011 0.00005 0.00000 0.00005 2.15664 A10 1.85982 -0.00035 0.00001 -0.00001 0.00000 1.85982 A11 1.79156 0.00030 -0.00005 -0.00001 -0.00006 1.79150 A12 1.91161 0.00001 0.00000 -0.00002 -0.00002 1.91159 A13 1.93225 0.00000 0.00000 0.00001 0.00001 1.93227 A14 1.95682 0.00000 0.00000 0.00001 0.00000 1.95682 A15 1.93878 0.00000 0.00001 0.00000 0.00000 1.93879 A16 1.88112 0.00000 0.00000 -0.00001 -0.00001 1.88112 A17 1.86824 0.00000 0.00000 0.00000 0.00000 1.86824 A18 1.88316 0.00000 0.00000 -0.00001 -0.00001 1.88315 A19 1.96068 0.00000 0.00003 0.00001 0.00004 1.96073 A20 1.96008 0.00000 0.00001 0.00002 0.00003 1.96011 A21 1.86320 0.00000 -0.00002 -0.00002 -0.00004 1.86317 A22 1.95811 0.00000 -0.00002 -0.00001 -0.00003 1.95808 A23 1.88854 0.00000 0.00000 0.00000 -0.00001 1.88854 A24 1.82387 0.00000 -0.00001 -0.00001 -0.00001 1.82386 A25 1.93691 0.00000 -0.00001 -0.00003 -0.00004 1.93687 A26 1.95795 0.00000 0.00001 0.00003 0.00004 1.95799 A27 1.93885 0.00000 0.00000 -0.00002 -0.00001 1.93884 A28 1.87942 0.00000 -0.00001 0.00001 0.00000 1.87942 A29 1.87708 0.00000 0.00000 0.00001 0.00001 1.87709 A30 1.86999 0.00000 0.00000 0.00000 0.00001 1.87000 A31 1.91226 0.00000 -0.00001 -0.00001 -0.00003 1.91224 A32 1.91986 0.00000 0.00001 0.00001 0.00002 1.91988 A33 2.00561 0.00000 0.00000 0.00000 0.00000 2.00562 A34 1.86634 0.00000 0.00000 0.00000 0.00000 1.86634 A35 1.88178 0.00000 0.00000 0.00000 -0.00001 1.88178 A36 1.87252 0.00000 0.00000 0.00000 0.00001 1.87252 A37 2.10374 0.00000 0.00001 0.00000 0.00001 2.10374 A38 2.13512 0.00000 -0.00001 0.00000 -0.00001 2.13511 A39 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A40 2.12387 0.00000 0.00000 0.00000 0.00000 2.12386 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06727 0.00000 0.00000 0.00000 0.00001 2.06727 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A47 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A48 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A49 2.09539 0.00000 0.00000 0.00000 0.00000 2.09539 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A52 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A53 2.09064 0.00000 0.00000 0.00001 0.00001 2.09065 A54 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 A55 1.93079 0.00000 0.00001 -0.00001 0.00001 1.93079 A56 1.92536 0.00000 -0.00001 0.00000 -0.00001 1.92535 A57 1.98716 0.00000 -0.00001 0.00000 -0.00002 1.98714 A58 1.85578 0.00000 0.00000 0.00000 0.00000 1.85579 A59 1.87870 0.00000 0.00001 0.00000 0.00000 1.87870 A60 1.88048 0.00000 0.00000 0.00001 0.00001 1.88049 D1 -0.05377 0.00025 -0.00014 0.00001 -0.00013 -0.05390 D2 -3.13890 -0.00025 -0.00007 -0.00002 -0.00009 -3.13899 D3 3.08859 0.00025 -0.00006 0.00000 -0.00006 3.08853 D4 0.00346 -0.00025 0.00001 -0.00003 -0.00002 0.00344 D5 1.99676 0.00000 0.00007 0.00007 0.00013 1.99690 D6 -2.23801 0.00000 0.00007 0.00007 0.00014 -2.23787 D7 -0.12149 0.00000 0.00006 0.00008 0.00014 -0.12135 D8 -1.14559 0.00000 -0.00001 0.00007 0.00006 -1.14553 D9 0.90283 0.00000 -0.00001 0.00007 0.00007 0.90290 D10 3.01935 0.00000 -0.00002 0.00009 0.00006 3.01942 D11 -1.74533 -0.00098 0.00000 0.00000 0.00000 -1.74533 D12 2.55624 -0.00052 0.00000 -0.00001 -0.00001 2.55623 D13 0.30143 -0.00050 -0.00006 0.00000 -0.00007 0.30136 D14 1.34102 -0.00048 -0.00007 0.00003 -0.00004 1.34098 D15 -0.64059 -0.00003 -0.00007 0.00002 -0.00005 -0.64064 D16 -2.89540 -0.00001 -0.00013 0.00003 -0.00011 -2.89551 D17 0.87373 -0.00009 -0.00006 0.00007 0.00001 0.87375 D18 2.97513 -0.00009 -0.00006 0.00007 0.00001 2.97514 D19 -1.19951 -0.00009 -0.00006 0.00007 0.00001 -1.19950 D20 -1.09671 0.00013 -0.00004 0.00006 0.00002 -1.09669 D21 1.00468 0.00013 -0.00004 0.00006 0.00002 1.00470 D22 3.11323 0.00013 -0.00004 0.00005 0.00001 3.11325 D23 -3.02279 -0.00004 0.00002 0.00008 0.00010 -3.02269 D24 -0.92139 -0.00004 0.00001 0.00008 0.00010 -0.92129 D25 1.18716 -0.00004 0.00002 0.00007 0.00009 1.18725 D26 0.94430 -0.00013 0.00013 -0.00003 0.00010 0.94440 D27 -1.28247 -0.00013 0.00012 -0.00004 0.00008 -1.28239 D28 3.01171 -0.00013 0.00013 -0.00004 0.00010 3.01181 D29 3.01554 0.00019 0.00008 -0.00003 0.00005 3.01559 D30 0.78876 0.00019 0.00007 -0.00004 0.00003 0.78879 D31 -1.20024 0.00019 0.00008 -0.00003 0.00005 -1.20019 D32 -1.29674 -0.00006 0.00007 -0.00005 0.00002 -1.29672 D33 2.75968 -0.00006 0.00005 -0.00006 -0.00001 2.75967 D34 0.77067 -0.00006 0.00007 -0.00005 0.00001 0.77069 D35 3.06924 0.00000 -0.00013 -0.00030 -0.00043 3.06881 D36 -1.11071 0.00000 -0.00014 -0.00029 -0.00043 -1.11114 D37 0.98182 0.00000 -0.00012 -0.00028 -0.00040 0.98142 D38 -0.98612 0.00000 -0.00010 -0.00028 -0.00038 -0.98650 D39 1.11711 0.00000 -0.00011 -0.00027 -0.00038 1.11673 D40 -3.07354 0.00000 -0.00009 -0.00026 -0.00035 -3.07389 D41 1.01682 0.00000 -0.00012 -0.00029 -0.00041 1.01642 D42 3.12005 0.00000 -0.00013 -0.00028 -0.00041 3.11965 D43 -1.07060 0.00000 -0.00011 -0.00027 -0.00038 -1.07098 D44 -3.11984 0.00000 0.00010 0.00012 0.00022 -3.11962 D45 -1.07296 0.00000 0.00010 0.00012 0.00022 -1.07274 D46 1.04203 0.00000 0.00011 0.00013 0.00025 1.04228 D47 0.93520 0.00000 0.00006 0.00010 0.00016 0.93536 D48 2.98208 0.00000 0.00006 0.00010 0.00016 2.98224 D49 -1.18611 0.00000 0.00007 0.00011 0.00019 -1.18593 D50 -1.10686 0.00000 0.00008 0.00011 0.00019 -1.10668 D51 0.94001 0.00000 0.00008 0.00011 0.00018 0.94020 D52 3.05501 0.00000 0.00009 0.00012 0.00021 3.05522 D53 1.13516 0.00000 -0.00001 0.00015 0.00014 1.13530 D54 -2.02154 0.00000 -0.00001 0.00014 0.00013 -2.02141 D55 -3.03405 0.00000 0.00001 0.00016 0.00017 -3.03388 D56 0.09243 0.00000 0.00002 0.00014 0.00016 0.09259 D57 -0.94456 0.00000 -0.00001 0.00014 0.00013 -0.94443 D58 2.18191 0.00000 -0.00001 0.00013 0.00012 2.18204 D59 3.13023 0.00000 0.00000 -0.00001 -0.00001 3.13022 D60 -0.01184 0.00000 0.00001 -0.00001 0.00000 -0.01184 D61 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D62 -3.13908 0.00000 0.00000 0.00000 0.00001 -3.13908 D63 -3.12631 0.00000 -0.00001 0.00001 0.00000 -3.12631 D64 0.01316 0.00000 0.00000 0.00000 0.00000 0.01316 D65 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D66 3.14013 0.00000 0.00000 -0.00002 -0.00001 3.14011 D67 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D68 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D69 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D70 -0.00074 0.00000 0.00000 0.00001 0.00000 -0.00074 D71 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D72 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D73 3.14061 0.00000 0.00000 -0.00001 -0.00001 3.14060 D74 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D75 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D76 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D77 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D78 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D79 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D80 3.14093 0.00000 0.00000 0.00001 0.00001 3.14095 D81 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D82 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.515652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3403 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5016 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5226 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0939 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1058 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5518 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9286 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0932 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8955 -DE/DX = 0.0 ! ! R13 R(9,14) 1.9005 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9031 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0943 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0966 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -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) 1.0889 -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) 1.3949 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -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) 1.0995 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,29) 132.1551 -DE/DX = 0.0 ! ! A2 A(2,1,33) 114.9012 -DE/DX = 0.0 ! ! A3 A(29,1,33) 112.9438 -DE/DX = 0.0 ! ! A4 A(1,2,3) 136.0928 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.4711 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.3741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6077 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.6403 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 123.5635 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.5598 -DE/DX = -0.0004 ! ! A11 A(4,3,9) 102.649 -DE/DX = 0.0003 ! ! A12 A(5,3,9) 109.5272 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.71 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.1175 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.084 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7805 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0423 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8969 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3389 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.3042 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.7537 -DE/DX = 0.0 ! ! A22 A(10,9,14) 112.1912 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.2055 -DE/DX = 0.0 ! ! A24 A(14,9,18) 104.5003 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.9767 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.182 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.0879 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.683 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5489 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1427 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.5645 -DE/DX = 0.0 ! ! A32 A(9,14,16) 109.9998 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.9133 -DE/DX = 0.0 ! ! A34 A(15,14,16) 106.9337 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8182 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2874 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5353 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3332 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1262 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6887 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8656 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4457 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9692 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9572 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0733 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5507 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1958 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2535 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0573 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0683 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8744 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6074 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7851 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6074 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6259 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.3148 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.8558 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3286 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6416 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7436 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -3.0806 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) -179.8459 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) 176.9633 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) 0.198 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 114.4061 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -128.2283 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -6.9606 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -65.6372 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 51.7284 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 172.9961 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -100.0001 -DE/DX = -0.001 ! ! D12 D(1,2,3,5) 146.4617 -DE/DX = -0.0005 ! ! D13 D(1,2,3,9) 17.2706 -DE/DX = -0.0005 ! ! D14 D(34,2,3,4) 76.835 -DE/DX = -0.0005 ! ! D15 D(34,2,3,5) -36.7033 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -165.8943 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.0612 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 170.4624 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -68.7267 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.837 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.5641 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.375 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -173.1929 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -52.7918 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 68.0192 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 54.1044 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -73.4804 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) 172.5583 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 172.7776 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 45.1929 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -68.7685 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -74.2975 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 158.1178 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 44.1564 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 175.8546 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -63.6392 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 56.2543 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.5006 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.0056 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.101 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.2598 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.766 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.3406 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.7536 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.4763 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.7039 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 53.5832 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 170.8605 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -67.9593 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.4185 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 53.8588 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 175.039 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.0401 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.8259 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.8382 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.2957 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.1194 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.0145 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.3489 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.6785 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1711 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8563 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.1246 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.7541 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0372 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9159 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.2588 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9304 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7682 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0426 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.133 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.7992 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9436 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0114 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0708 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9355 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.997 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0033 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1577 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9622 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8486 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01203869 RMS(Int)= 0.00514757 Iteration 2 RMS(Cart)= 0.00010572 RMS(Int)= 0.00514742 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00514742 Iteration 1 RMS(Cart)= 0.00734612 RMS(Int)= 0.00315161 Iteration 2 RMS(Cart)= 0.00448922 RMS(Int)= 0.00350555 Iteration 3 RMS(Cart)= 0.00274526 RMS(Int)= 0.00400744 Iteration 4 RMS(Cart)= 0.00167948 RMS(Int)= 0.00438645 Iteration 5 RMS(Cart)= 0.00102772 RMS(Int)= 0.00463851 Iteration 6 RMS(Cart)= 0.00062899 RMS(Int)= 0.00479907 Iteration 7 RMS(Cart)= 0.00038499 RMS(Int)= 0.00489945 Iteration 8 RMS(Cart)= 0.00023566 RMS(Int)= 0.00496164 Iteration 9 RMS(Cart)= 0.00014425 RMS(Int)= 0.00499997 Iteration 10 RMS(Cart)= 0.00008830 RMS(Int)= 0.00502353 Iteration 11 RMS(Cart)= 0.00005406 RMS(Int)= 0.00503799 Iteration 12 RMS(Cart)= 0.00003309 RMS(Int)= 0.00504686 Iteration 13 RMS(Cart)= 0.00002026 RMS(Int)= 0.00505229 Iteration 14 RMS(Cart)= 0.00001240 RMS(Int)= 0.00505561 Iteration 15 RMS(Cart)= 0.00000759 RMS(Int)= 0.00505765 Iteration 16 RMS(Cart)= 0.00000465 RMS(Int)= 0.00505890 Iteration 17 RMS(Cart)= 0.00000284 RMS(Int)= 0.00505966 Iteration 18 RMS(Cart)= 0.00000174 RMS(Int)= 0.00506013 Iteration 19 RMS(Cart)= 0.00000107 RMS(Int)= 0.00506042 Iteration 20 RMS(Cart)= 0.00000065 RMS(Int)= 0.00506059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172581 0.087182 -0.107874 2 6 0 1.372208 -0.135114 0.447223 3 6 0 2.125996 0.373096 1.668621 4 1 0 2.760149 1.202264 1.303526 5 6 0 3.052429 -0.764168 2.175154 6 1 0 3.654060 -1.170765 1.351546 7 1 0 3.739844 -0.419713 2.952298 8 1 0 2.467420 -1.595800 2.586999 9 14 0 1.251999 1.208209 3.171347 10 6 0 -0.119193 0.122434 3.901960 11 1 0 -0.550522 0.584772 4.797880 12 1 0 -0.933580 -0.048624 3.191321 13 1 0 0.268889 -0.861429 4.191800 14 6 0 0.640359 2.961588 2.766968 15 1 0 0.172318 3.401519 3.656168 16 1 0 1.489456 3.603361 2.502309 17 1 0 -0.079445 3.020367 1.946371 18 6 0 2.583050 1.464143 4.507229 19 6 0 3.662404 2.341157 4.283339 20 6 0 4.644193 2.557000 5.250827 21 6 0 4.568338 1.899418 6.480520 22 6 0 3.508747 1.027156 6.730026 23 6 0 2.532757 0.814292 5.753278 24 1 0 1.717486 0.128976 5.972557 25 1 0 3.440843 0.511549 7.684939 26 1 0 5.329535 2.067373 7.238222 27 1 0 5.465953 3.239457 5.047664 28 1 0 3.743872 2.869651 3.334817 29 6 0 -1.001375 0.916234 0.327486 30 1 0 -1.166861 1.749861 -0.370114 31 1 0 -1.919997 0.314060 0.312615 32 1 0 -0.896894 1.337183 1.325501 33 1 0 0.002797 -0.425930 -1.056203 34 1 0 2.014771 -0.784114 -0.154859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340393 0.000000 3 C 2.655845 1.522592 0.000000 4 H 3.151344 2.109079 1.105877 0.000000 5 C 3.772339 2.490903 1.551845 2.170718 0.000000 6 H 3.979074 2.664061 2.195226 2.536267 1.098003 7 H 4.727257 3.458626 2.209271 2.511785 1.093225 8 H 3.919319 2.812781 2.199213 3.092274 1.097025 9 Si 3.629757 3.039707 1.928594 2.400689 2.850302 10 C 4.020590 3.771713 3.176714 4.025980 3.718482 11 H 4.983663 4.810753 4.123205 4.853077 4.656135 12 H 3.482344 3.585277 3.443467 4.332681 4.175268 13 H 4.404127 3.970731 3.367393 4.336743 3.438665 14 C 4.092155 3.937814 3.180216 3.119358 4.477675 15 H 5.015261 4.923905 4.115647 4.131406 5.276494 16 H 4.572825 4.267707 3.396297 2.969345 4.650293 17 H 3.589848 3.783094 3.456756 3.432498 4.917690 18 C 5.385681 4.528511 3.075221 3.219264 3.259488 19 C 6.045000 5.108101 3.615324 3.315182 3.802572 20 C 7.403444 6.405308 4.893153 4.578877 4.798294 21 C 8.124889 7.124271 5.607947 5.527824 5.284775 22 C 7.666188 6.737157 5.287497 5.480691 4.915682 23 C 6.360206 5.513843 4.128503 4.472418 3.945195 24 H 6.273765 5.542408 4.330167 4.902953 4.123112 25 H 8.461061 7.555260 6.159876 6.454678 5.668866 26 H 9.191325 8.162662 6.644824 6.524628 6.231973 27 H 8.033442 7.022145 5.548808 5.048772 5.486840 28 H 5.687563 4.794956 3.409769 2.806071 3.876538 29 C 1.501678 2.598762 3.445880 3.896605 4.761402 30 H 2.151133 3.266196 4.110331 4.303758 5.531829 31 H 2.146431 3.325431 4.267587 4.865653 5.418177 32 H 2.181936 2.843916 3.191405 3.659598 4.553542 33 H 1.091531 2.054301 3.545572 3.977729 4.456044 34 H 2.038389 1.093888 2.162541 2.574524 2.550704 6 7 8 9 10 6 H 0.000000 7 H 1.770267 0.000000 8 H 1.764968 1.770787 0.000000 9 Si 3.839413 2.981189 3.111459 0.000000 10 C 4.734386 4.010979 3.372242 1.895487 0.000000 11 H 5.712936 4.777280 4.330227 2.506664 1.096574 12 H 5.068570 4.694223 3.784938 2.521266 1.094301 13 H 4.429685 3.712009 2.819260 2.508233 1.096631 14 C 5.306802 4.590681 4.913280 1.900516 3.150543 15 H 6.191897 5.274893 5.602125 2.492262 3.301180 16 H 5.366754 4.631616 5.291017 2.498150 4.082112 17 H 5.644329 5.237653 5.310925 2.560707 3.496274 18 C 4.248310 2.702758 3.614403 1.903098 3.077118 19 C 4.574831 3.065954 4.450302 2.886200 4.400984 20 C 5.484613 3.868062 5.392593 4.201244 5.516919 21 C 6.047173 4.302688 5.638254 4.735663 5.637339 22 C 5.812058 4.051921 5.012877 4.217807 4.688116 23 C 4.957118 3.290185 3.979715 2.908931 3.307399 24 H 5.176233 3.675998 3.872888 3.037796 2.767816 25 H 6.556486 4.832653 5.601558 5.064473 5.209241 26 H 6.924284 5.204023 6.576048 5.822708 6.678478 27 H 6.032769 4.556263 6.198852 5.040232 6.497871 28 H 4.501821 3.311534 4.704127 2.999424 4.774110 29 C 5.203588 5.581536 4.842339 3.640121 3.766328 30 H 5.893678 6.310406 5.757253 4.322755 4.690068 31 H 5.861245 6.288096 5.298096 4.362729 4.020325 32 H 5.196312 5.218477 4.638144 2.835758 2.952724 33 H 4.436638 5.480296 4.551471 4.701393 4.989887 34 H 2.259651 3.572547 2.895084 3.951559 4.672624 11 12 13 14 15 11 H 0.000000 12 H 1.768886 0.000000 13 H 1.769256 1.762822 0.000000 14 C 3.345453 3.423263 4.096778 0.000000 15 H 3.124110 3.652749 4.297552 1.096941 0.000000 16 H 4.306163 4.436534 4.927324 1.096760 1.762664 17 H 3.779569 3.420256 4.497958 1.093138 1.769765 18 C 3.267575 4.048057 3.295925 3.007474 3.207703 19 C 4.593298 5.294017 4.666999 3.437597 3.701136 20 C 5.574935 6.491716 5.652475 4.729052 4.822221 21 C 5.546377 6.699611 5.598730 5.508874 5.436751 22 C 4.517362 5.780485 4.528358 5.260752 5.120348 23 C 3.236058 4.395877 3.220459 4.136435 4.082068 24 H 2.594510 3.846423 2.500087 4.411315 4.296829 25 H 4.926608 6.296187 4.914100 6.166996 5.938533 26 H 6.536700 7.751222 6.593080 6.540650 6.419341 27 H 6.580859 7.430444 6.675271 5.344637 5.475865 28 H 5.079670 5.515023 5.170192 3.156374 3.625210 29 C 4.505281 3.022763 4.439209 3.581875 4.316748 30 H 5.333429 3.996596 5.448969 3.817801 4.553275 31 H 4.697483 3.064556 4.606633 4.425909 5.008945 32 H 3.569806 2.324455 3.795868 2.660764 3.291915 33 H 5.966404 4.365847 5.272761 5.147659 6.073265 34 H 5.743188 4.520026 4.684819 4.945337 5.952990 16 17 18 19 20 16 H 0.000000 17 H 1.763632 0.000000 18 C 3.129203 4.008579 0.000000 19 C 3.080086 4.463651 1.408646 0.000000 20 C 4.312956 5.783329 2.448588 1.395181 0.000000 21 C 5.311225 6.589152 2.832792 2.417324 1.396536 22 C 5.346772 6.303283 2.447182 2.781454 2.411989 23 C 4.408649 5.116923 1.406226 2.401695 2.783459 24 H 4.915890 5.272502 2.163113 3.395572 3.870634 25 H 6.342466 7.184550 3.426526 3.868777 3.399533 26 H 6.287634 7.626857 3.919870 3.403765 2.158510 27 H 4.735376 6.357472 3.428547 2.154976 1.087342 28 H 2.512727 4.070412 2.167374 1.088869 2.139958 29 C 4.260838 2.810359 5.533404 6.279332 7.668365 30 H 4.329237 2.857054 6.158891 6.732462 8.124948 31 H 5.219064 3.657989 6.260584 7.144156 8.515004 32 H 3.495012 1.971500 4.716940 5.526660 6.899260 33 H 5.577486 4.571562 6.417310 7.039901 8.379681 34 H 5.156204 4.824415 5.206983 5.672708 6.877379 21 22 23 24 25 21 C 0.000000 22 C 1.394929 0.000000 23 C 2.418671 1.397106 0.000000 24 H 3.394090 2.142219 1.087386 0.000000 25 H 2.155934 1.087345 2.155826 2.459384 0.000000 26 H 1.087079 2.157680 3.405471 4.290243 2.487429 27 H 2.157428 3.399305 3.870782 4.957975 4.300904 28 H 3.393603 3.870080 3.397095 4.309897 4.957422 29 C 8.357522 7.832370 6.476086 6.314967 8.604021 30 H 8.935662 8.532033 7.215149 7.153754 9.362063 31 H 9.091474 8.435812 7.048266 6.730564 9.117497 32 H 7.533863 6.979591 5.625045 5.467164 7.742098 33 H 9.113375 8.661900 7.369388 7.256139 9.439629 34 H 7.599362 7.274222 6.142418 6.202205 8.073094 26 27 28 29 30 26 H 0.000000 27 H 2.488158 0.000000 28 H 4.288886 2.456860 0.000000 29 C 9.442658 8.336892 5.947877 0.000000 30 H 10.009532 8.692837 6.252658 1.099530 0.000000 31 H 10.178106 9.248291 6.909715 1.098499 1.759220 32 H 8.617532 7.613079 5.284177 1.088185 1.765869 33 H 10.167998 8.974315 6.643610 2.173560 2.563764 34 H 8.589312 7.427383 5.340190 3.495851 4.073100 31 32 33 34 31 H 0.000000 32 H 1.766198 0.000000 33 H 2.473537 3.096858 0.000000 34 H 4.111802 3.894761 2.233552 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2070597 0.3346171 0.3207627 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1006379997 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001279 -0.010692 0.002953 Rot= 1.000000 0.000229 -0.000155 -0.000343 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) = -796.926571657 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 -0.000816914 -0.001247649 0.000940569 2 6 0.002761339 0.002678683 -0.002593298 3 6 -0.004783878 0.001948306 0.002474823 4 1 0.003434831 -0.003091456 -0.000725203 5 6 0.000577036 0.001640310 -0.001685987 6 1 0.000060215 -0.000112418 -0.000045778 7 1 -0.000005809 -0.000008677 -0.000061238 8 1 -0.000265085 0.000316397 -0.000119980 9 14 -0.000665752 -0.000895876 0.000707128 10 6 -0.000031069 0.000288234 0.000097720 11 1 -0.000092891 -0.000056378 0.000005494 12 1 -0.000059172 0.000105493 -0.000332761 13 1 0.000003278 0.000020065 -0.000041866 14 6 0.000165263 0.000379013 0.000056750 15 1 0.000068633 -0.000001983 0.000050307 16 1 0.000055867 0.000082722 0.000057615 17 1 0.000536630 0.000612210 0.000601472 18 6 0.000019118 0.000106753 -0.000027185 19 6 0.000024201 -0.000019022 0.000031529 20 6 0.000013002 -0.000007021 -0.000005350 21 6 0.000005804 -0.000003615 -0.000006961 22 6 -0.000011021 -0.000016034 -0.000013771 23 6 -0.000002634 -0.000016574 0.000007960 24 1 -0.000005260 0.000005751 -0.000007000 25 1 -0.000001242 -0.000005598 -0.000002533 26 1 -0.000000039 -0.000006967 -0.000002408 27 1 0.000003617 -0.000010479 0.000001832 28 1 0.000003754 0.000005577 0.000015116 29 6 -0.000450686 -0.000822859 0.000378324 30 1 0.000094968 0.000012798 0.000017035 31 1 -0.000025744 0.000054690 -0.000105574 32 1 -0.000391680 -0.000836331 -0.000351146 33 1 0.000045689 0.000067522 -0.000026211 34 1 -0.000264367 -0.001165587 0.000710578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783878 RMS 0.000952671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003869975 RMS 0.000782359 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 --- 0.00043 0.00048 0.00074 0.00191 0.00287 Eigenvalues --- 0.00351 0.01289 0.01612 0.01975 0.02010 Eigenvalues --- 0.02066 0.02138 0.02165 0.02284 0.02343 Eigenvalues --- 0.02383 0.02398 0.02506 0.02860 0.02952 Eigenvalues --- 0.03296 0.03499 0.03895 0.04589 0.04864 Eigenvalues --- 0.05025 0.05171 0.05358 0.05445 0.06140 Eigenvalues --- 0.06797 0.06917 0.08119 0.10290 0.11334 Eigenvalues --- 0.12277 0.12806 0.13332 0.13392 0.13641 Eigenvalues --- 0.13991 0.14342 0.14583 0.14837 0.14956 Eigenvalues --- 0.15335 0.15673 0.15938 0.15970 0.16066 Eigenvalues --- 0.16251 0.16450 0.16553 0.16650 0.17154 Eigenvalues --- 0.17396 0.18611 0.19737 0.19857 0.20099 Eigenvalues --- 0.20827 0.21911 0.22009 0.23328 0.27698 Eigenvalues --- 0.31272 0.32472 0.33558 0.33749 0.33826 Eigenvalues --- 0.33868 0.33997 0.34034 0.34076 0.34134 Eigenvalues --- 0.34230 0.34385 0.34553 0.34597 0.34701 Eigenvalues --- 0.34795 0.34927 0.35107 0.35126 0.35134 Eigenvalues --- 0.35159 0.35270 0.35651 0.41526 0.41651 Eigenvalues --- 0.45510 0.45759 0.46676 0.48011 0.61498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.74206666D-04 EMin= 4.32550800D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08273986 RMS(Int)= 0.00235584 Iteration 2 RMS(Cart)= 0.00383498 RMS(Int)= 0.00006426 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00006404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006404 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000584 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000639 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000675 Iteration 6 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00056 0.00000 0.00034 0.00034 2.53331 R2 2.83776 -0.00031 0.00000 -0.00062 -0.00062 2.83714 R3 2.06269 -0.00001 0.00000 0.00005 0.00005 2.06274 R4 2.87728 0.00078 0.00000 0.00240 0.00240 2.87968 R5 2.06715 0.00015 0.00000 -0.00068 -0.00068 2.06647 R6 2.08981 -0.00011 0.00000 -0.00090 -0.00090 2.08891 R7 2.93256 -0.00175 0.00000 0.00057 0.00057 2.93313 R8 3.64451 0.00119 0.00000 0.00403 0.00403 3.64854 R9 2.07492 0.00011 0.00000 0.00001 0.00001 2.07493 R10 2.06590 -0.00005 0.00000 -0.00068 -0.00068 2.06522 R11 2.07308 -0.00015 0.00000 0.00038 0.00038 2.07346 R12 3.58195 -0.00018 0.00000 -0.00149 -0.00149 3.58046 R13 3.59145 0.00056 0.00000 0.00155 0.00155 3.59301 R14 3.59633 0.00003 0.00000 -0.00070 -0.00070 3.59564 R15 2.07222 0.00002 0.00000 -0.00007 -0.00007 2.07216 R16 2.06793 0.00024 0.00000 -0.00005 -0.00005 2.06788 R17 2.07233 -0.00002 0.00000 0.00004 0.00004 2.07237 R18 2.07292 0.00001 0.00000 0.00001 0.00001 2.07292 R19 2.07258 0.00007 0.00000 0.00004 0.00004 2.07262 R20 2.06573 -0.00077 0.00000 0.00016 0.00016 2.06589 R21 2.66196 0.00001 0.00000 0.00004 0.00004 2.66200 R22 2.65738 -0.00001 0.00000 -0.00013 -0.00013 2.65725 R23 2.63651 0.00000 0.00000 0.00002 0.00002 2.63653 R24 2.05767 -0.00001 0.00000 0.00010 0.00010 2.05777 R25 2.63907 -0.00001 0.00000 0.00003 0.00003 2.63911 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63603 0.00000 0.00000 0.00002 0.00002 2.63605 R28 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05426 R29 2.64015 -0.00002 0.00000 0.00000 0.00000 2.64015 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05486 0.00000 0.00000 0.00008 0.00008 2.05494 R32 2.07781 -0.00002 0.00000 -0.00022 -0.00022 2.07759 R33 2.07586 0.00000 0.00000 0.00022 0.00022 2.07608 R34 2.05637 -0.00069 0.00000 -0.00042 -0.00042 2.05595 A1 2.30657 0.00180 0.00000 0.00210 0.00208 2.30865 A2 2.00540 -0.00092 0.00000 -0.00126 -0.00128 2.00412 A3 1.97122 -0.00088 0.00000 -0.00083 -0.00084 1.97038 A4 2.37450 0.00351 0.00000 0.00126 0.00099 2.37548 A5 1.97815 -0.00142 0.00000 0.00009 -0.00018 1.97797 A6 1.92703 -0.00197 0.00000 0.00203 0.00176 1.92879 A7 1.84348 0.00047 0.00000 0.01008 0.00958 1.85306 A8 1.88891 -0.00278 0.00000 -0.01455 -0.01472 1.87420 A9 2.14745 0.00258 0.00000 -0.00635 -0.00658 2.14088 A10 1.89115 -0.00155 0.00000 -0.03246 -0.03242 1.85873 A11 1.76445 0.00050 0.00000 0.04429 0.04429 1.80873 A12 1.91086 0.00054 0.00000 -0.00167 -0.00175 1.90911 A13 1.93227 0.00020 0.00000 -0.00104 -0.00104 1.93123 A14 1.95682 0.00009 0.00000 0.00149 0.00149 1.95831 A15 1.93879 -0.00062 0.00000 0.00030 0.00030 1.93909 A16 1.88112 -0.00006 0.00000 0.00059 0.00059 1.88171 A17 1.86824 0.00017 0.00000 -0.00028 -0.00028 1.86796 A18 1.88315 0.00023 0.00000 -0.00114 -0.00114 1.88201 A19 1.96072 -0.00044 0.00000 -0.00939 -0.00941 1.95132 A20 1.96011 0.00080 0.00000 0.00053 0.00052 1.96063 A21 1.86317 -0.00016 0.00000 0.01124 0.01126 1.87443 A22 1.95808 0.00013 0.00000 0.00059 0.00058 1.95866 A23 1.88854 0.00052 0.00000 0.00402 0.00404 1.89258 A24 1.82387 -0.00089 0.00000 -0.00580 -0.00580 1.81806 A25 1.93687 0.00024 0.00000 0.00259 0.00259 1.93945 A26 1.95799 -0.00041 0.00000 -0.00590 -0.00590 1.95209 A27 1.93884 0.00001 0.00000 0.00108 0.00108 1.93992 A28 1.87942 0.00007 0.00000 0.00133 0.00133 1.88075 A29 1.87709 -0.00004 0.00000 0.00064 0.00064 1.87773 A30 1.87000 0.00014 0.00000 0.00044 0.00043 1.87043 A31 1.91223 -0.00025 0.00000 -0.00090 -0.00090 1.91133 A32 1.91988 -0.00016 0.00000 -0.00185 -0.00186 1.91803 A33 2.00562 0.00099 0.00000 0.00531 0.00531 2.01093 A34 1.86634 -0.00001 0.00000 -0.00046 -0.00047 1.86587 A35 1.88178 -0.00028 0.00000 -0.00090 -0.00090 1.88088 A36 1.87252 -0.00036 0.00000 -0.00154 -0.00154 1.87098 A37 2.10374 0.00011 0.00000 0.00068 0.00068 2.10442 A38 2.13511 -0.00010 0.00000 -0.00088 -0.00088 2.13422 A39 2.04424 -0.00001 0.00000 0.00019 0.00019 2.04443 A40 2.12387 0.00000 0.00000 -0.00011 -0.00011 2.12375 A41 2.09205 0.00001 0.00000 0.00024 0.00024 2.09229 A42 2.06727 -0.00001 0.00000 -0.00013 -0.00013 2.06714 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09385 A44 2.09365 0.00000 0.00000 -0.00014 -0.00014 2.09351 A45 2.09567 0.00000 0.00000 0.00014 0.00014 2.09582 A46 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A47 2.09781 0.00000 0.00000 0.00007 0.00007 2.09787 A48 2.09882 0.00000 0.00000 -0.00006 -0.00006 2.09876 A49 2.09539 0.00000 0.00000 0.00006 0.00006 2.09546 A50 2.09559 0.00000 0.00000 -0.00007 -0.00007 2.09552 A51 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A52 2.12245 0.00001 0.00000 -0.00013 -0.00013 2.12232 A53 2.09065 -0.00001 0.00000 -0.00013 -0.00013 2.09052 A54 2.07009 0.00000 0.00000 0.00026 0.00026 2.07035 A55 1.93082 0.00001 0.00000 -0.00331 -0.00331 1.92751 A56 1.92536 -0.00009 0.00000 0.00232 0.00232 1.92768 A57 1.98712 0.00005 0.00000 0.00113 0.00113 1.98825 A58 1.85580 0.00001 0.00000 -0.00044 -0.00044 1.85536 A59 1.87868 0.00024 0.00000 -0.00068 -0.00068 1.87800 A60 1.88048 -0.00021 0.00000 0.00091 0.00091 1.88139 D1 -0.07646 -0.00068 0.00000 0.04033 0.04030 -0.03616 D2 -3.11644 -0.00229 0.00000 -0.00855 -0.00853 -3.12496 D3 3.06597 -0.00010 0.00000 0.02854 0.02851 3.09449 D4 0.02600 -0.00172 0.00000 -0.02034 -0.02031 0.00568 D5 1.99687 0.00013 0.00000 0.01403 0.01403 2.01090 D6 -2.23786 0.00008 0.00000 0.01289 0.01289 -2.22497 D7 -0.12135 -0.00022 0.00000 0.01659 0.01659 -0.10476 D8 -1.14556 -0.00044 0.00000 0.02564 0.02564 -1.11991 D9 0.90290 -0.00048 0.00000 0.02450 0.02450 0.92740 D10 3.01941 -0.00078 0.00000 0.02820 0.02820 3.04761 D11 -1.65807 -0.00387 0.00000 0.00000 0.00000 -1.65807 D12 2.60279 -0.00101 0.00000 0.03922 0.03934 2.64213 D13 0.34646 -0.00123 0.00000 0.06400 0.06400 0.41046 D14 1.38398 -0.00227 0.00000 0.04781 0.04779 1.43177 D15 -0.63835 0.00059 0.00000 0.08702 0.08713 -0.55122 D16 -2.89468 0.00037 0.00000 0.11180 0.11178 -2.78289 D17 0.88206 -0.00117 0.00000 -0.00039 -0.00030 0.88176 D18 2.98345 -0.00103 0.00000 0.00065 0.00074 2.98419 D19 -1.19119 -0.00111 0.00000 0.00044 0.00053 -1.19066 D20 -1.10901 0.00050 0.00000 0.01176 0.01159 -1.09741 D21 0.99239 0.00063 0.00000 0.01280 0.01264 1.00503 D22 3.10093 0.00055 0.00000 0.01259 0.01242 3.11336 D23 -3.01871 0.00042 0.00000 -0.02298 -0.02290 -3.04162 D24 -0.91732 0.00055 0.00000 -0.02194 -0.02186 -0.93918 D25 1.19123 0.00048 0.00000 -0.02215 -0.02208 1.16915 D26 0.95576 -0.00196 0.00000 -0.11722 -0.11725 0.83851 D27 -1.27104 -0.00243 0.00000 -0.11064 -0.11069 -1.38173 D28 3.02316 -0.00168 0.00000 -0.11053 -0.11060 2.91256 D29 2.99886 0.00049 0.00000 -0.07068 -0.07065 2.92821 D30 0.77206 0.00002 0.00000 -0.06411 -0.06409 0.70797 D31 -1.21692 0.00078 0.00000 -0.06400 -0.06400 -1.28092 D32 -1.29132 -0.00081 0.00000 -0.08673 -0.08668 -1.37801 D33 2.76506 -0.00128 0.00000 -0.08015 -0.08012 2.68494 D34 0.77608 -0.00053 0.00000 -0.08004 -0.08003 0.69605 D35 3.06881 -0.00027 0.00000 0.00866 0.00865 3.07746 D36 -1.11114 -0.00029 0.00000 0.00812 0.00811 -1.10303 D37 0.98142 -0.00038 0.00000 0.00542 0.00541 0.98683 D38 -0.98650 0.00056 0.00000 0.00207 0.00208 -0.98442 D39 1.11673 0.00053 0.00000 0.00153 0.00154 1.11827 D40 -3.07389 0.00044 0.00000 -0.00117 -0.00116 -3.07506 D41 1.01642 -0.00015 0.00000 -0.00222 -0.00222 1.01420 D42 3.11965 -0.00017 0.00000 -0.00276 -0.00276 3.11689 D43 -1.07097 -0.00026 0.00000 -0.00546 -0.00546 -1.07643 D44 -3.11962 0.00027 0.00000 -0.01314 -0.01315 -3.13276 D45 -1.07275 0.00002 0.00000 -0.01533 -0.01533 -1.08808 D46 1.04228 0.00013 0.00000 -0.01501 -0.01502 1.02726 D47 0.93537 0.00011 0.00000 -0.00127 -0.00126 0.93411 D48 2.98224 -0.00015 0.00000 -0.00346 -0.00344 2.97879 D49 -1.18592 -0.00003 0.00000 -0.00314 -0.00313 -1.18905 D50 -1.10668 -0.00004 0.00000 -0.00292 -0.00293 -1.10960 D51 0.94019 -0.00030 0.00000 -0.00511 -0.00511 0.93508 D52 3.05522 -0.00018 0.00000 -0.00479 -0.00480 3.05042 D53 1.13531 0.00024 0.00000 0.00257 0.00254 1.13785 D54 -2.02141 0.00025 0.00000 0.00110 0.00107 -2.02034 D55 -3.03388 -0.00009 0.00000 -0.00001 0.00001 -3.03387 D56 0.09259 -0.00008 0.00000 -0.00148 -0.00146 0.09113 D57 -0.94443 -0.00016 0.00000 -0.00043 -0.00042 -0.94485 D58 2.18204 -0.00015 0.00000 -0.00190 -0.00189 2.18015 D59 3.13022 0.00001 0.00000 -0.00103 -0.00103 3.12920 D60 -0.01184 0.00001 0.00000 -0.00231 -0.00231 -0.01415 D61 0.00299 0.00000 0.00000 0.00038 0.00038 0.00337 D62 -3.13908 0.00001 0.00000 -0.00090 -0.00090 -3.13998 D63 -3.12631 -0.00001 0.00000 0.00146 0.00146 -3.12485 D64 0.01316 -0.00001 0.00000 0.00096 0.00096 0.01412 D65 0.00065 0.00000 0.00000 0.00004 0.00004 0.00069 D66 3.14011 0.00000 0.00000 -0.00046 -0.00046 3.13966 D67 -0.00451 0.00000 0.00000 -0.00046 -0.00046 -0.00498 D68 3.14039 0.00000 0.00000 -0.00041 -0.00041 3.13998 D69 3.13755 0.00000 0.00000 0.00080 0.00080 3.13835 D70 -0.00074 0.00000 0.00000 0.00085 0.00085 0.00012 D71 0.00232 0.00000 0.00000 0.00012 0.00012 0.00243 D72 -3.13809 0.00000 0.00000 0.00032 0.00032 -3.13777 D73 3.14060 0.00000 0.00000 0.00006 0.00006 3.14066 D74 0.00019 0.00000 0.00000 0.00026 0.00026 0.00045 D75 0.00124 0.00000 0.00000 0.00030 0.00030 0.00154 D76 -3.14046 0.00000 0.00000 0.00025 0.00025 -3.14022 D77 -3.14154 0.00000 0.00000 0.00010 0.00010 -3.14144 D78 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D79 -0.00275 0.00000 0.00000 -0.00038 -0.00038 -0.00313 D80 3.14095 0.00000 0.00000 0.00011 0.00011 3.14106 D81 3.13895 0.00000 0.00000 -0.00033 -0.00033 3.13862 D82 -0.00054 0.00000 0.00000 0.00016 0.00016 -0.00038 Item Value Threshold Converged? Maximum Force 0.003470 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.345299 0.001800 NO RMS Displacement 0.083247 0.001200 NO Predicted change in Energy=-4.303973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122594 -0.010566 -0.056189 2 6 0 1.341939 -0.177342 0.475333 3 6 0 2.124035 0.420747 1.638419 4 1 0 2.736307 1.235813 1.210977 5 6 0 3.117868 -0.663134 2.135065 6 1 0 3.692722 -1.075376 1.295293 7 1 0 3.828866 -0.268142 2.865012 8 1 0 2.586689 -1.501436 2.603044 9 14 0 1.264246 1.246047 3.157412 10 6 0 -0.129071 0.165192 3.850453 11 1 0 -0.566243 0.613303 4.750715 12 1 0 -0.934480 0.023420 3.123365 13 1 0 0.240713 -0.830823 4.122219 14 6 0 0.682451 3.017289 2.784179 15 1 0 0.210622 3.443904 3.677859 16 1 0 1.545216 3.651059 2.545638 17 1 0 -0.025653 3.110281 1.956483 18 6 0 2.585194 1.464898 4.509292 19 6 0 3.676762 2.332875 4.310682 20 6 0 4.650593 2.521893 5.291743 21 6 0 4.553850 1.846124 6.510079 22 6 0 3.481555 0.982625 6.734584 23 6 0 2.513892 0.796236 5.744234 24 1 0 1.688218 0.117344 5.943906 25 1 0 3.397310 0.453217 7.680598 26 1 0 5.308596 1.993336 7.278458 27 1 0 5.482346 3.197687 5.107898 28 1 0 3.775116 2.874619 3.371218 29 6 0 -1.038263 0.858624 0.332364 30 1 0 -1.236408 1.606356 -0.448883 31 1 0 -1.953673 0.258108 0.423813 32 1 0 -0.895533 1.392113 1.269745 33 1 0 -0.074451 -0.608655 -0.947792 34 1 0 1.960659 -0.890992 -0.075756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340571 0.000000 3 C 2.657724 1.523862 0.000000 4 H 3.160802 2.117178 1.105403 0.000000 5 C 3.768170 2.478837 1.552147 2.146049 0.000000 6 H 3.963097 2.646693 2.194743 2.502686 1.098006 7 H 4.726120 3.450162 2.210327 2.488252 1.092867 8 H 3.919945 2.798175 2.199849 3.074535 1.097226 9 Si 3.634512 3.037371 1.930725 2.440426 2.850629 10 C 3.918683 3.697652 3.167789 4.040229 3.764478 11 H 4.895920 4.748176 4.118381 4.880994 4.695061 12 H 3.350840 3.497780 3.423076 4.312981 4.227248 13 H 4.259797 3.865167 3.358957 4.355950 3.500704 14 C 4.189157 3.996419 3.183232 3.141170 4.460732 15 H 5.087655 4.964824 4.118246 4.164164 5.263085 16 H 4.711779 4.357080 3.404849 3.005567 4.610214 17 H 3.716519 3.856498 3.457733 3.420209 4.914497 18 C 5.393052 4.529400 3.089471 3.309713 3.232525 19 C 6.098638 5.144171 3.634306 3.419966 3.744562 20 C 7.450940 6.436682 4.913765 4.687339 4.739015 21 C 8.136289 7.129442 5.627501 5.635283 5.243965 22 C 7.640918 6.715780 5.303721 5.579402 4.898608 23 C 6.325673 5.484765 4.141340 4.559947 3.939626 24 H 6.202312 5.487444 4.338110 4.974945 4.142501 25 H 8.414079 7.519176 6.174966 6.550219 5.663679 26 H 9.203656 8.168766 6.665171 6.633614 6.189557 27 H 8.104790 7.070676 5.570182 5.155160 5.416127 28 H 5.780340 4.860141 3.427849 2.903696 3.804701 29 C 1.501350 2.599812 3.449296 3.893791 4.779007 30 H 2.148379 3.268581 4.129779 4.321446 5.548612 31 H 2.147899 3.324654 4.257866 4.855043 5.431169 32 H 2.182245 2.846149 3.193316 3.635677 4.591320 33 H 1.091555 2.053649 3.547041 3.995336 4.438229 34 H 2.038140 1.093531 2.164658 2.603961 2.505750 6 7 8 9 10 6 H 0.000000 7 H 1.770362 0.000000 8 H 1.764950 1.769928 0.000000 9 Si 3.841092 2.992581 3.099168 0.000000 10 C 4.761717 4.101723 3.421845 1.894699 0.000000 11 H 5.738498 4.863107 4.361834 2.507921 1.096538 12 H 5.095115 4.779249 3.872280 2.516023 1.094276 13 H 4.468521 3.843439 2.874234 2.508358 1.096650 14 C 5.294188 4.549782 4.906914 1.901338 3.151185 15 H 6.182680 5.247065 5.590824 2.492301 3.300778 16 H 5.339882 4.547218 5.257011 2.497458 4.081305 17 H 5.637660 5.205428 5.339504 2.565431 3.503051 18 C 4.243749 2.693289 3.526035 1.902730 3.080672 19 C 4.550715 2.979662 4.336615 2.886427 4.403978 20 C 5.461637 3.787948 5.260796 4.201250 5.520557 21 C 6.039097 4.275773 5.508248 4.735183 5.641710 22 C 5.819436 4.081498 4.903158 4.216872 4.692869 23 C 4.968465 3.339458 3.892515 2.907851 3.312080 24 H 5.200982 3.769689 3.819562 3.036161 2.772611 25 H 6.572365 4.888401 5.500848 5.063374 5.214243 26 H 6.915657 5.175171 6.440630 5.822219 6.682930 27 H 5.999816 4.447079 6.061426 5.040403 6.501169 28 H 4.463039 3.183721 4.599164 3.000405 4.776331 29 C 5.200942 5.601147 4.885298 3.665043 3.699247 30 H 5.876236 6.336611 5.795575 4.403232 4.667701 31 H 5.866807 6.298741 5.334784 4.336310 3.883254 32 H 5.209726 5.255594 4.719765 2.872154 2.958523 33 H 4.409178 5.467112 4.526274 4.699439 4.860553 34 H 2.216712 3.539245 2.817893 3.937677 4.571390 11 12 13 14 15 11 H 0.000000 12 H 1.769697 0.000000 13 H 1.769657 1.763100 0.000000 14 C 3.347484 3.419469 4.097982 0.000000 15 H 3.125195 3.649443 4.297866 1.096945 0.000000 16 H 4.306807 4.431977 4.926926 1.096781 1.762379 17 H 3.786142 3.422907 4.504849 1.093224 1.769256 18 C 3.273386 4.048056 3.304050 3.001061 3.200990 19 C 4.599309 5.292150 4.674498 3.429946 3.694451 20 C 5.581291 6.491323 5.661760 4.720111 4.813322 21 C 5.552527 6.701779 5.609908 5.499244 5.425679 22 C 4.522919 5.784663 4.540495 5.251718 5.108861 23 C 3.241570 4.399712 3.231964 4.129066 4.072481 24 H 2.598514 3.852637 2.512535 4.405125 4.287687 25 H 4.931490 6.302182 4.926959 6.157909 5.926306 26 H 6.542760 7.753797 6.604631 6.530563 6.407636 27 H 6.587264 7.428997 6.683949 5.335842 5.467788 28 H 5.085662 5.510994 5.175549 3.151118 3.622669 29 C 4.450260 2.915137 4.342006 3.692166 4.408597 30 H 5.335831 3.918903 5.386715 4.015649 4.743467 31 H 4.557763 2.895067 4.436137 4.487043 5.042052 32 H 3.582197 2.304506 3.790661 2.724838 3.351484 33 H 5.848763 4.208740 5.084654 5.258135 6.156391 34 H 5.651811 4.410483 4.537051 5.008763 5.995297 16 17 18 19 20 16 H 0.000000 17 H 1.762718 0.000000 18 C 3.117177 4.005077 0.000000 19 C 3.065367 4.455837 1.408670 0.000000 20 C 4.296450 5.773858 2.448539 1.395191 0.000000 21 C 5.294003 6.580667 2.832682 2.417346 1.396555 22 C 5.330780 6.297434 2.447033 2.781471 2.412009 23 C 4.395381 5.113820 1.406156 2.401791 2.783547 24 H 4.904673 5.272056 2.163003 3.395630 3.870767 25 H 6.326473 7.179287 3.426399 3.868791 3.399524 26 H 6.269822 7.617428 3.919751 3.403802 2.158559 27 H 4.719292 6.346425 3.428466 2.154899 1.087341 28 H 2.501379 4.062371 2.167589 1.088922 2.139928 29 C 4.401209 2.955182 5.562709 6.342861 7.728194 30 H 4.570054 3.084397 6.261641 6.878991 8.273438 31 H 5.315682 3.768452 6.224853 7.149419 8.511040 32 H 3.562021 2.044603 4.755568 5.571195 6.943515 33 H 5.742172 4.718864 6.415069 7.097587 8.429601 34 H 5.260658 4.907710 5.192584 5.707816 6.906053 21 22 23 24 25 21 C 0.000000 22 C 1.394937 0.000000 23 C 2.418721 1.397106 0.000000 24 H 3.394271 2.142414 1.087428 0.000000 25 H 2.155896 1.087342 2.155828 2.459656 0.000000 26 H 1.087070 2.157641 3.405475 4.290398 2.487307 27 H 2.157531 3.399379 3.870867 4.958108 4.300962 28 H 3.393623 3.870149 3.397289 4.310038 4.957487 29 C 8.391128 7.837891 6.473796 6.282722 8.592741 30 H 9.056032 8.616867 7.285310 7.185982 9.428124 31 H 9.050540 8.360170 6.968184 6.614726 9.018426 32 H 7.573837 7.013633 5.656881 5.490773 7.772327 33 H 9.114107 8.613724 7.311392 7.150495 9.361080 34 H 7.588785 7.225253 6.084824 6.109606 8.001993 26 27 28 29 30 26 H 0.000000 27 H 2.488370 0.000000 28 H 4.288910 2.456637 0.000000 29 C 9.477258 8.413993 6.038831 0.000000 30 H 10.134033 8.862945 6.427832 1.099414 0.000000 31 H 10.135962 9.266939 6.953585 1.098616 1.758931 32 H 8.657790 7.659560 5.331883 1.087964 1.765156 33 H 10.169501 9.057462 6.753237 2.172703 2.550554 34 H 8.579772 7.482636 5.417906 3.495890 4.073967 31 32 33 34 31 H 0.000000 32 H 1.766699 0.000000 33 H 2.482751 3.097534 0.000000 34 H 4.109987 3.896251 2.232003 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145525 0.3340784 0.3193792 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7797026482 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001474 0.010852 -0.000919 Rot= 1.000000 -0.000664 0.000221 0.000484 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) = -796.926964545 A.U. after 12 cycles NFock= 12 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 -0.000262267 -0.000646247 0.000419210 2 6 0.000730253 0.000835027 -0.001096315 3 6 -0.000831876 0.000125204 0.000456963 4 1 0.000367284 -0.000444131 -0.000109683 5 6 0.000102903 0.000009813 -0.000046839 6 1 0.000008682 0.000034456 0.000006528 7 1 0.000010306 -0.000018251 -0.000008327 8 1 0.000074204 0.000016129 0.000054258 9 14 -0.000141391 0.000195879 -0.000096622 10 6 -0.000051179 0.000082909 -0.000015496 11 1 -0.000000091 0.000003744 -0.000014090 12 1 -0.000017065 0.000013834 0.000044215 13 1 0.000005262 0.000019555 -0.000050981 14 6 -0.000003748 -0.000006847 -0.000054762 15 1 -0.000008758 -0.000015152 0.000004944 16 1 0.000008013 0.000006154 -0.000007696 17 1 -0.000135822 -0.000217887 -0.000122217 18 6 -0.000075113 -0.000124469 0.000035863 19 6 0.000059121 0.000013927 0.000070321 20 6 -0.000026058 0.000006539 -0.000048002 21 6 -0.000046185 -0.000035426 0.000042394 22 6 0.000059682 0.000019720 0.000025767 23 6 -0.000038547 0.000006931 -0.000058571 24 1 0.000031892 0.000006769 0.000023990 25 1 0.000003635 -0.000012260 -0.000002526 26 1 0.000009762 -0.000012656 -0.000006041 27 1 0.000007718 -0.000010777 0.000018527 28 1 -0.000008549 -0.000024778 0.000018128 29 6 -0.000019355 0.000040919 -0.000025786 30 1 -0.000054117 0.000023609 0.000015132 31 1 0.000047620 0.000021509 0.000037073 32 1 0.000276718 0.000206655 0.000424517 33 1 -0.000020594 0.000040454 -0.000015434 34 1 -0.000062342 -0.000160856 0.000081561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096315 RMS 0.000220236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084081 RMS 0.000288163 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= -3.93D-04 DEPred=-4.30D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.3237D+00 1.0043D+00 Trust test= 9.13D-01 RLast= 3.35D-01 DXMaxT set to 1.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00048 0.00074 0.00191 0.00286 Eigenvalues --- 0.00358 0.01289 0.01614 0.01962 0.02010 Eigenvalues --- 0.02066 0.02138 0.02165 0.02283 0.02359 Eigenvalues --- 0.02385 0.02397 0.02508 0.02850 0.02933 Eigenvalues --- 0.03163 0.03493 0.03920 0.04575 0.04869 Eigenvalues --- 0.05026 0.05166 0.05348 0.05453 0.06129 Eigenvalues --- 0.06809 0.06906 0.08119 0.10288 0.11315 Eigenvalues --- 0.12258 0.12806 0.13305 0.13387 0.13638 Eigenvalues --- 0.13994 0.14353 0.14589 0.14842 0.14956 Eigenvalues --- 0.15339 0.15674 0.15938 0.15971 0.16066 Eigenvalues --- 0.16263 0.16459 0.16561 0.16637 0.17151 Eigenvalues --- 0.17397 0.18613 0.19731 0.19862 0.20099 Eigenvalues --- 0.20570 0.21907 0.22006 0.23324 0.27648 Eigenvalues --- 0.31589 0.32483 0.33562 0.33783 0.33825 Eigenvalues --- 0.33873 0.33997 0.34044 0.34076 0.34163 Eigenvalues --- 0.34227 0.34385 0.34553 0.34596 0.34701 Eigenvalues --- 0.34803 0.34942 0.35107 0.35126 0.35134 Eigenvalues --- 0.35159 0.35274 0.35649 0.41526 0.41654 Eigenvalues --- 0.45510 0.45758 0.46678 0.52878 0.63831 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.43011399D-05 EMin= 4.36591436D-04 Quartic linear search produced a step of 0.00269. Iteration 1 RMS(Cart)= 0.04330512 RMS(Int)= 0.00118479 Iteration 2 RMS(Cart)= 0.00128352 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53331 -0.00036 0.00000 0.00009 0.00009 2.53340 R2 2.83714 0.00008 0.00000 -0.00062 -0.00062 2.83652 R3 2.06274 0.00000 0.00000 0.00000 0.00000 2.06274 R4 2.87968 -0.00034 0.00001 0.00095 0.00096 2.88064 R5 2.06647 0.00003 0.00000 -0.00021 -0.00021 2.06626 R6 2.08891 -0.00008 0.00000 -0.00037 -0.00037 2.08854 R7 2.93313 0.00010 0.00000 0.00053 0.00053 2.93366 R8 3.64854 -0.00001 0.00001 0.00221 0.00222 3.65076 R9 2.07493 -0.00001 0.00000 -0.00010 -0.00010 2.07483 R10 2.06522 0.00000 0.00000 -0.00026 -0.00026 2.06496 R11 2.07346 -0.00003 0.00000 0.00007 0.00007 2.07353 R12 3.58046 -0.00003 0.00000 0.00044 0.00043 3.58089 R13 3.59301 -0.00014 0.00000 -0.00018 -0.00017 3.59284 R14 3.59564 0.00005 0.00000 0.00011 0.00011 3.59575 R15 2.07216 -0.00001 0.00000 -0.00002 -0.00003 2.07213 R16 2.06788 -0.00002 0.00000 -0.00041 -0.00042 2.06747 R17 2.07237 -0.00003 0.00000 0.00006 0.00006 2.07243 R18 2.07292 0.00000 0.00000 -0.00005 -0.00005 2.07287 R19 2.07262 0.00001 0.00000 0.00010 0.00010 2.07272 R20 2.06589 0.00016 0.00000 0.00042 0.00042 2.06632 R21 2.66200 0.00002 0.00000 0.00005 0.00006 2.66206 R22 2.65725 0.00001 0.00000 0.00005 0.00005 2.65730 R23 2.63653 -0.00001 0.00000 0.00000 0.00000 2.63653 R24 2.05777 -0.00003 0.00000 -0.00008 -0.00008 2.05769 R25 2.63911 0.00002 0.00000 0.00001 0.00001 2.63912 R26 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R27 2.63605 -0.00007 0.00000 -0.00010 -0.00010 2.63595 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.64015 0.00003 0.00000 0.00003 0.00003 2.64018 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05494 -0.00002 0.00000 -0.00011 -0.00011 2.05483 R32 2.07759 0.00001 0.00000 -0.00035 -0.00035 2.07724 R33 2.07608 -0.00005 0.00000 0.00065 0.00065 2.07674 R34 2.05595 0.00050 0.00000 0.00018 0.00018 2.05614 A1 2.30865 -0.00144 0.00001 -0.00377 -0.00376 2.30488 A2 2.00412 0.00076 0.00000 0.00214 0.00214 2.00626 A3 1.97038 0.00069 0.00000 0.00162 0.00162 1.97199 A4 2.37548 -0.00208 0.00000 -0.00479 -0.00483 2.37066 A5 1.97797 0.00103 0.00000 0.00232 0.00228 1.98025 A6 1.92879 0.00106 0.00000 0.00310 0.00307 1.93185 A7 1.85306 0.00014 0.00003 0.00239 0.00242 1.85548 A8 1.87420 0.00053 -0.00004 -0.00056 -0.00060 1.87360 A9 2.14088 -0.00108 -0.00002 -0.00482 -0.00484 2.13604 A10 1.85873 -0.00045 -0.00009 -0.00410 -0.00419 1.85454 A11 1.80873 0.00036 0.00012 0.00428 0.00441 1.81314 A12 1.90911 0.00049 0.00000 0.00270 0.00269 1.91179 A13 1.93123 -0.00003 0.00000 -0.00068 -0.00069 1.93054 A14 1.95831 0.00000 0.00000 -0.00012 -0.00011 1.95820 A15 1.93909 0.00011 0.00000 0.00118 0.00118 1.94026 A16 1.88171 -0.00001 0.00000 0.00022 0.00022 1.88192 A17 1.86796 0.00000 0.00000 0.00023 0.00023 1.86819 A18 1.88201 -0.00006 0.00000 -0.00083 -0.00083 1.88118 A19 1.95132 0.00015 -0.00003 0.00206 0.00203 1.95335 A20 1.96063 -0.00022 0.00000 -0.00346 -0.00346 1.95716 A21 1.87443 0.00008 0.00003 0.00330 0.00333 1.87776 A22 1.95866 -0.00012 0.00000 -0.00165 -0.00165 1.95701 A23 1.89258 -0.00018 0.00001 -0.00261 -0.00261 1.88997 A24 1.81806 0.00031 -0.00002 0.00264 0.00262 1.82068 A25 1.93945 -0.00001 0.00001 -0.00155 -0.00154 1.93791 A26 1.95209 0.00005 -0.00002 0.00043 0.00042 1.95250 A27 1.93992 -0.00004 0.00000 0.00075 0.00075 1.94067 A28 1.88075 -0.00003 0.00000 0.00003 0.00003 1.88079 A29 1.87773 0.00003 0.00000 0.00005 0.00005 1.87778 A30 1.87043 0.00000 0.00000 0.00032 0.00032 1.87076 A31 1.91133 0.00004 0.00000 0.00098 0.00098 1.91231 A32 1.91803 0.00008 0.00000 0.00144 0.00144 1.91947 A33 2.01093 -0.00034 0.00001 -0.00221 -0.00220 2.00873 A34 1.86587 0.00000 0.00000 0.00067 0.00067 1.86654 A35 1.88088 0.00011 0.00000 -0.00030 -0.00031 1.88057 A36 1.87098 0.00013 0.00000 -0.00044 -0.00044 1.87054 A37 2.10442 0.00016 0.00000 0.00102 0.00103 2.10545 A38 2.13422 -0.00010 0.00000 -0.00073 -0.00074 2.13349 A39 2.04443 -0.00006 0.00000 -0.00026 -0.00026 2.04417 A40 2.12375 0.00001 0.00000 0.00018 0.00018 2.12393 A41 2.09229 -0.00002 0.00000 -0.00019 -0.00019 2.09210 A42 2.06714 0.00001 0.00000 0.00001 0.00001 2.06715 A43 2.09385 0.00002 0.00000 -0.00001 -0.00001 2.09384 A44 2.09351 0.00001 0.00000 0.00013 0.00013 2.09364 A45 2.09582 -0.00003 0.00000 -0.00012 -0.00012 2.09570 A46 2.08655 -0.00001 0.00000 -0.00009 -0.00009 2.08646 A47 2.09787 0.00000 0.00000 0.00008 0.00008 2.09795 A48 2.09876 0.00001 0.00000 0.00001 0.00001 2.09877 A49 2.09546 -0.00001 0.00000 0.00007 0.00007 2.09552 A50 2.09552 0.00001 0.00000 0.00003 0.00003 2.09554 A51 2.09221 0.00000 0.00000 -0.00009 -0.00009 2.09212 A52 2.12232 0.00004 0.00000 0.00012 0.00012 2.12244 A53 2.09052 0.00001 0.00000 0.00022 0.00022 2.09074 A54 2.07035 -0.00005 0.00000 -0.00033 -0.00033 2.07001 A55 1.92751 0.00014 -0.00001 -0.00081 -0.00082 1.92668 A56 1.92768 0.00005 0.00001 0.00189 0.00190 1.92958 A57 1.98825 -0.00033 0.00000 -0.00169 -0.00168 1.98656 A58 1.85536 -0.00001 0.00000 -0.00068 -0.00068 1.85468 A59 1.87800 0.00006 0.00000 0.00056 0.00056 1.87856 A60 1.88139 0.00011 0.00000 0.00078 0.00078 1.88217 D1 -0.03616 0.00020 0.00011 0.01510 0.01521 -0.02095 D2 -3.12496 -0.00016 -0.00002 -0.00247 -0.00249 -3.12745 D3 3.09449 0.00020 0.00008 0.01411 0.01418 3.10867 D4 0.00568 -0.00016 -0.00005 -0.00346 -0.00352 0.00217 D5 2.01090 -0.00001 0.00004 0.06388 0.06392 2.07481 D6 -2.22497 0.00009 0.00003 0.06371 0.06374 -2.16123 D7 -0.10476 0.00004 0.00004 0.06494 0.06498 -0.03978 D8 -1.11991 -0.00002 0.00007 0.06485 0.06492 -1.05499 D9 0.92740 0.00009 0.00007 0.06468 0.06475 0.99215 D10 3.04761 0.00003 0.00008 0.06592 0.06599 3.11360 D11 -1.65807 -0.00039 0.00000 0.00000 0.00000 -1.65807 D12 2.64213 -0.00018 0.00011 0.00381 0.00393 2.64606 D13 0.41046 -0.00050 0.00017 0.00471 0.00488 0.41533 D14 1.43177 -0.00003 0.00013 0.01722 0.01735 1.44912 D15 -0.55122 0.00017 0.00023 0.02103 0.02127 -0.52995 D16 -2.78289 -0.00014 0.00030 0.02192 0.02222 -2.76067 D17 0.88176 0.00029 0.00000 -0.00079 -0.00079 0.88097 D18 2.98419 0.00025 0.00000 -0.00107 -0.00107 2.98313 D19 -1.19066 0.00025 0.00000 -0.00139 -0.00138 -1.19205 D20 -1.09741 0.00009 0.00003 -0.00134 -0.00131 -1.09873 D21 1.00503 0.00006 0.00003 -0.00162 -0.00159 1.00343 D22 3.11336 0.00005 0.00003 -0.00194 -0.00191 3.11144 D23 -3.04162 -0.00032 -0.00006 -0.00549 -0.00555 -3.04717 D24 -0.93918 -0.00036 -0.00006 -0.00577 -0.00583 -0.94501 D25 1.16915 -0.00037 -0.00006 -0.00609 -0.00615 1.16300 D26 0.83851 0.00014 -0.00032 -0.03750 -0.03782 0.80069 D27 -1.38173 0.00035 -0.00030 -0.03414 -0.03444 -1.41617 D28 2.91256 0.00005 -0.00030 -0.03743 -0.03773 2.87484 D29 2.92821 -0.00005 -0.00019 -0.03363 -0.03383 2.89438 D30 0.70797 0.00017 -0.00017 -0.03027 -0.03045 0.67752 D31 -1.28092 -0.00013 -0.00017 -0.03356 -0.03374 -1.31466 D32 -1.37801 -0.00018 -0.00023 -0.03509 -0.03533 -1.41333 D33 2.68494 0.00003 -0.00022 -0.03173 -0.03194 2.65300 D34 0.69605 -0.00027 -0.00022 -0.03502 -0.03523 0.66082 D35 3.07746 0.00011 0.00002 -0.01908 -0.01906 3.05840 D36 -1.10303 0.00010 0.00002 -0.01982 -0.01980 -1.12283 D37 0.98683 0.00010 0.00001 -0.01861 -0.01859 0.96824 D38 -0.98442 -0.00017 0.00001 -0.02342 -0.02342 -1.00785 D39 1.11827 -0.00017 0.00000 -0.02416 -0.02416 1.09410 D40 -3.07506 -0.00017 0.00000 -0.02295 -0.02296 -3.09801 D41 1.01420 0.00003 -0.00001 -0.02271 -0.02271 0.99149 D42 3.11689 0.00003 -0.00001 -0.02345 -0.02345 3.09344 D43 -1.07643 0.00003 -0.00001 -0.02223 -0.02225 -1.09868 D44 -3.13276 -0.00012 -0.00004 -0.00323 -0.00326 -3.13602 D45 -1.08808 -0.00004 -0.00004 -0.00099 -0.00103 -1.08911 D46 1.02726 -0.00005 -0.00004 -0.00202 -0.00206 1.02520 D47 0.93411 -0.00004 0.00000 -0.00182 -0.00183 0.93228 D48 2.97879 0.00003 -0.00001 0.00041 0.00040 2.97919 D49 -1.18905 0.00002 -0.00001 -0.00062 -0.00063 -1.18968 D50 -1.10960 0.00005 -0.00001 0.00054 0.00053 -1.10907 D51 0.93508 0.00012 -0.00001 0.00278 0.00276 0.93784 D52 3.05042 0.00011 -0.00001 0.00175 0.00173 3.05215 D53 1.13785 -0.00006 0.00001 0.01825 0.01826 1.15610 D54 -2.02034 -0.00005 0.00000 0.02050 0.02051 -1.99983 D55 -3.03387 0.00007 0.00000 0.02113 0.02113 -3.01273 D56 0.09113 0.00007 0.00000 0.02339 0.02338 0.11452 D57 -0.94485 0.00001 0.00000 0.01936 0.01935 -0.92550 D58 2.18015 0.00001 -0.00001 0.02161 0.02160 2.20175 D59 3.12920 0.00001 0.00000 0.00222 0.00222 3.13142 D60 -0.01415 0.00000 -0.00001 0.00171 0.00170 -0.01245 D61 0.00337 0.00000 0.00000 0.00009 0.00009 0.00346 D62 -3.13998 0.00000 0.00000 -0.00043 -0.00043 -3.14041 D63 -3.12485 -0.00001 0.00000 -0.00257 -0.00257 -3.12742 D64 0.01412 0.00000 0.00000 -0.00238 -0.00238 0.01174 D65 0.00069 -0.00001 0.00000 -0.00038 -0.00038 0.00031 D66 3.13966 0.00000 0.00000 -0.00019 -0.00019 3.13946 D67 -0.00498 0.00000 0.00000 0.00012 0.00012 -0.00486 D68 3.13998 0.00000 0.00000 -0.00013 -0.00013 3.13985 D69 3.13835 0.00001 0.00000 0.00063 0.00063 3.13898 D70 0.00012 0.00000 0.00000 0.00038 0.00038 0.00049 D71 0.00243 0.00000 0.00000 -0.00005 -0.00005 0.00238 D72 -3.13777 -0.00001 0.00000 -0.00045 -0.00044 -3.13822 D73 3.14066 0.00000 0.00000 0.00020 0.00020 3.14086 D74 0.00045 0.00000 0.00000 -0.00019 -0.00019 0.00026 D75 0.00154 0.00000 0.00000 -0.00023 -0.00023 0.00131 D76 -3.14022 -0.00001 0.00000 -0.00027 -0.00027 -3.14049 D77 -3.14144 0.00001 0.00000 0.00016 0.00016 -3.14128 D78 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 D79 -0.00313 0.00001 0.00000 0.00046 0.00046 -0.00267 D80 3.14106 0.00000 0.00000 0.00027 0.00027 3.14133 D81 3.13862 0.00001 0.00000 0.00050 0.00050 3.13912 D82 -0.00038 0.00000 0.00000 0.00031 0.00031 -0.00006 Item Value Threshold Converged? Maximum Force 0.002086 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.240738 0.001800 NO RMS Displacement 0.043404 0.001200 NO Predicted change in Energy=-3.358938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107820 -0.046283 -0.030436 2 6 0 1.337867 -0.193209 0.482063 3 6 0 2.128211 0.433598 1.624941 4 1 0 2.724525 1.250171 1.178733 5 6 0 3.146956 -0.627997 2.120119 6 1 0 3.714136 -1.042519 1.276333 7 1 0 3.863414 -0.211831 2.832548 8 1 0 2.637749 -1.468094 2.608925 9 14 0 1.269705 1.263054 3.143890 10 6 0 -0.138964 0.197055 3.829489 11 1 0 -0.560227 0.639695 4.739969 12 1 0 -0.952362 0.082682 3.106812 13 1 0 0.213284 -0.810105 4.082992 14 6 0 0.705470 3.038976 2.766420 15 1 0 0.230475 3.470450 3.656047 16 1 0 1.574098 3.666260 2.531805 17 1 0 0.003293 3.135333 1.933777 18 6 0 2.582423 1.465947 4.506315 19 6 0 3.672287 2.340584 4.328440 20 6 0 4.640854 2.515321 5.317328 21 6 0 4.540531 1.817831 6.523077 22 6 0 3.469948 0.947234 6.727075 23 6 0 2.507410 0.775594 5.729070 24 1 0 1.683008 0.090875 5.913187 25 1 0 3.382974 0.400690 7.663046 26 1 0 5.291332 1.953458 7.297427 27 1 0 5.471446 3.196666 5.149447 28 1 0 3.773633 2.898659 3.398955 29 6 0 -1.046077 0.830691 0.360083 30 1 0 -1.304223 1.512793 -0.462350 31 1 0 -1.943284 0.225541 0.551206 32 1 0 -0.858098 1.436549 1.244093 33 1 0 -0.105250 -0.668219 -0.901806 34 1 0 1.950222 -0.920805 -0.057559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340618 0.000000 3 C 2.655661 1.524369 0.000000 4 H 3.160701 2.119320 1.105208 0.000000 5 C 3.768238 2.478926 1.552425 2.142935 0.000000 6 H 3.963035 2.645534 2.194449 2.499056 1.097952 7 H 4.725311 3.450147 2.210390 2.483872 1.092731 8 H 3.922794 2.799745 2.200974 3.072775 1.097263 9 Si 3.625008 3.034909 1.931899 2.445099 2.854514 10 C 3.875452 3.679483 3.171130 4.041674 3.794723 11 H 4.865554 4.735636 4.119899 4.883101 4.713158 12 H 3.314052 3.494363 3.436424 4.312774 4.275866 13 H 4.185073 3.822557 3.354961 4.357269 3.534468 14 C 4.206948 4.008146 3.180435 3.130042 4.452555 15 H 5.096333 4.972212 4.116949 4.157766 5.259487 16 H 4.743208 4.376386 3.402874 2.998628 4.591732 17 H 3.740554 3.868818 3.451091 3.395443 4.907136 18 C 5.384478 4.527287 3.094248 3.337597 3.224473 19 C 6.115746 5.163743 3.650983 3.465242 3.736994 20 C 7.463832 6.451795 4.927542 4.732958 4.725921 21 C 8.128491 7.127075 5.632684 5.672929 5.225913 22 C 7.612813 6.696757 5.300552 5.606382 4.879520 23 C 6.293283 5.462370 4.135774 4.580166 3.924743 24 H 6.150340 5.449490 4.324895 4.984353 4.128835 25 H 8.373535 7.490107 6.167190 6.572784 5.642512 26 H 9.195941 8.166227 6.670263 6.672445 6.169828 27 H 8.131198 7.096634 5.588731 5.205861 5.404454 28 H 5.819930 4.899068 3.454137 2.957621 3.803347 29 C 1.501022 2.597390 3.440008 3.881185 4.775669 30 H 2.147356 3.283748 4.159694 4.358089 5.573610 31 H 2.149239 3.308487 4.215835 4.819969 5.394493 32 H 2.180875 2.838850 3.173169 3.588064 4.590232 33 H 1.091554 2.055070 3.547788 4.002061 4.439650 34 H 2.039600 1.093419 2.167231 2.615550 2.502037 6 7 8 9 10 6 H 0.000000 7 H 1.770348 0.000000 8 H 1.765086 1.769311 0.000000 9 Si 3.844305 2.999924 3.101113 0.000000 10 C 4.785554 4.144889 3.460149 1.894927 0.000000 11 H 5.752982 4.892029 4.383055 2.506930 1.096525 12 H 5.137406 4.832562 3.942296 2.516393 1.094056 13 H 4.493030 3.904484 2.912706 2.509169 1.096683 14 C 5.284982 4.532630 4.906342 1.901248 3.149555 15 H 6.177850 5.237899 5.592911 2.492971 3.298740 16 H 5.322459 4.513424 5.243939 2.498540 4.080925 17 H 5.626459 5.187661 5.346749 2.563903 3.499634 18 C 4.243343 2.693951 3.494531 1.902786 3.078007 19 C 4.556588 2.964632 4.305001 2.887322 4.401057 20 C 5.463211 3.770398 5.216845 4.201982 5.516764 21 C 6.032649 4.265914 5.453299 4.735502 5.637376 22 C 5.807696 4.082351 4.846186 4.216637 4.688605 23 C 4.958688 3.347177 3.845312 2.907350 3.308536 24 H 5.187531 3.786309 3.776249 3.035429 2.769956 25 H 6.556114 4.892823 5.439839 5.062840 5.209768 26 H 6.907749 5.163581 6.382051 5.822544 6.678298 27 H 6.004984 4.423984 6.020305 5.041403 6.497435 28 H 4.476823 3.162914 4.580711 3.001652 4.774142 29 C 5.196928 5.594912 4.890018 3.646830 3.641583 30 H 5.893774 6.366723 5.818726 4.437617 4.637766 31 H 5.842961 6.254084 5.299856 4.256964 3.742128 32 H 5.201168 5.247192 4.745595 2.857774 2.955972 33 H 4.412721 5.468454 4.526487 4.689133 4.809884 34 H 2.214831 3.537749 2.807554 3.934668 4.552301 11 12 13 14 15 11 H 0.000000 12 H 1.769529 0.000000 13 H 1.769706 1.763158 0.000000 14 C 3.354613 3.406456 4.097687 0.000000 15 H 3.132613 3.630115 4.301829 1.096917 0.000000 16 H 4.311777 4.422179 4.929081 1.096834 1.762835 17 H 3.797430 3.407047 4.497745 1.093449 1.769217 18 C 3.257842 4.045582 3.312467 3.004099 3.205097 19 C 4.580016 5.289411 4.685274 3.424859 3.684397 20 C 5.559007 6.487540 5.673220 4.718961 4.808698 21 C 5.530389 6.697274 5.620065 5.505575 5.433929 22 C 4.503940 5.780188 4.548106 5.263507 5.127574 23 C 3.226017 4.396178 3.238368 4.140915 4.091956 24 H 2.590318 3.849803 2.514253 4.421427 4.315792 25 H 4.914299 6.297264 4.932519 6.173048 5.951279 26 H 6.519763 7.748856 6.614866 6.537470 6.416634 27 H 6.564057 7.425265 6.696253 5.330874 5.456463 28 H 5.067896 5.509092 5.186417 3.135827 3.598195 29 C 4.410888 2.848302 4.258904 3.706062 4.411496 30 H 5.327284 3.861080 5.325300 4.097933 4.811332 31 H 4.430587 2.744714 4.265778 4.454042 4.989459 32 H 3.597895 2.304683 3.775535 2.707396 3.337554 33 H 5.809240 4.165389 4.996980 5.277920 6.165656 34 H 5.635050 4.409674 4.491478 5.020372 6.002626 16 17 18 19 20 16 H 0.000000 17 H 1.762654 0.000000 18 C 3.123585 4.007083 0.000000 19 C 3.063936 4.452813 1.408699 0.000000 20 C 4.299859 5.774063 2.448687 1.395190 0.000000 21 C 5.305342 6.586653 2.832902 2.417344 1.396562 22 C 5.346740 6.307232 2.447149 2.781334 2.411908 23 C 4.410161 5.122813 1.406180 2.401645 2.783481 24 H 4.922294 5.284493 2.163113 3.395562 3.870637 25 H 6.345519 7.192012 3.426457 3.868655 3.399458 26 H 6.281932 7.624233 3.919970 3.403830 2.158611 27 H 4.718251 6.343894 3.428624 2.154972 1.087336 28 H 2.485782 4.051940 2.167462 1.088880 2.139902 29 C 4.429689 2.981454 5.546242 6.347487 7.730035 30 H 4.678367 3.175478 6.308395 6.957195 8.351867 31 H 5.304083 3.763982 6.137061 7.090525 8.444518 32 H 3.541947 2.025716 4.741323 5.554715 6.927732 33 H 5.779066 4.745453 6.405156 7.118859 8.446186 34 H 5.280856 4.920183 5.188951 5.730546 6.923574 21 22 23 24 25 21 C 0.000000 22 C 1.394885 0.000000 23 C 2.418737 1.397123 0.000000 24 H 3.394080 2.142175 1.087371 0.000000 25 H 2.155865 1.087344 2.155790 2.459243 0.000000 26 H 1.087068 2.157598 3.405486 4.290144 2.487287 27 H 2.157463 3.399242 3.870796 4.957973 4.300857 28 H 3.393591 3.869970 3.397081 4.309956 4.957311 29 C 8.376582 7.806833 6.438659 6.231549 8.551881 30 H 9.113198 8.648722 7.307920 7.182818 9.446092 31 H 8.957594 8.244105 6.849928 6.474486 8.886955 32 H 7.560307 7.002464 5.646107 5.483475 7.762902 33 H 9.104538 8.578552 7.271802 7.086482 9.309510 34 H 7.583838 7.199333 6.055848 6.061741 7.962843 26 27 28 29 30 26 H 0.000000 27 H 2.488338 0.000000 28 H 4.288928 2.456746 0.000000 29 C 9.463092 8.426978 6.061422 0.000000 30 H 10.193610 8.957533 6.528010 1.099227 0.000000 31 H 10.041756 9.216812 6.923754 1.098961 1.758611 32 H 8.644394 7.642835 5.313579 1.088061 1.765443 33 H 10.159907 9.091454 6.801830 2.173533 2.527345 34 H 8.574394 7.514353 5.464487 3.495707 4.083830 31 32 33 34 31 H 0.000000 32 H 1.767558 0.000000 33 H 2.507672 3.098663 0.000000 34 H 4.104156 3.890769 2.236407 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149055 0.3348215 0.3199698 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.2193678699 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.003329 0.004521 -0.005489 Rot= 1.000000 -0.000341 0.000439 0.000226 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) = -796.927000878 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 0.000101196 -0.000391111 0.000205867 2 6 0.000085864 0.000266015 -0.000314135 3 6 -0.000264199 0.000015753 0.000013779 4 1 0.000079058 -0.000094025 -0.000065132 5 6 -0.000091145 -0.000080775 0.000024537 6 1 0.000014809 0.000032093 0.000000183 7 1 0.000023541 0.000023938 0.000007881 8 1 0.000067300 -0.000001978 0.000062718 9 14 0.000038633 -0.000025208 0.000039429 10 6 -0.000009593 -0.000032698 -0.000047828 11 1 0.000028855 0.000033872 0.000002935 12 1 0.000012694 -0.000025683 0.000092344 13 1 0.000027270 0.000067173 -0.000062653 14 6 -0.000004709 0.000054853 -0.000046680 15 1 -0.000009938 -0.000012588 0.000000853 16 1 -0.000036697 -0.000025046 -0.000002146 17 1 -0.000066691 -0.000109526 -0.000060403 18 6 -0.000056808 -0.000043688 -0.000015559 19 6 0.000047829 0.000005936 0.000035675 20 6 -0.000011069 -0.000010759 -0.000018799 21 6 -0.000019590 -0.000025629 0.000017740 22 6 0.000027406 0.000007322 0.000007824 23 6 -0.000009741 0.000002197 -0.000028187 24 1 0.000013293 -0.000003414 0.000035356 25 1 -0.000001582 -0.000003496 0.000000955 26 1 0.000005781 -0.000001104 -0.000003283 27 1 -0.000001451 0.000001225 0.000005648 28 1 0.000002494 0.000014897 0.000031139 29 6 -0.000159427 0.000103256 -0.000099242 30 1 0.000057925 0.000028345 0.000040492 31 1 0.000013345 0.000036139 0.000008845 32 1 0.000087993 0.000164850 0.000147195 33 1 -0.000006524 0.000012741 0.000015818 34 1 0.000013880 0.000016123 -0.000033167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391111 RMS 0.000081698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722369 RMS 0.000111036 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= -3.63D-05 DEPred=-3.36D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.6890D+00 6.3580D-01 Trust test= 1.08D+00 RLast= 2.12D-01 DXMaxT set to 1.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00047 0.00058 0.00075 0.00187 0.00270 Eigenvalues --- 0.00319 0.01289 0.01613 0.01982 0.02012 Eigenvalues --- 0.02066 0.02138 0.02165 0.02284 0.02376 Eigenvalues --- 0.02395 0.02435 0.02509 0.02851 0.02926 Eigenvalues --- 0.03133 0.03492 0.03912 0.04571 0.04870 Eigenvalues --- 0.05040 0.05219 0.05347 0.05462 0.06173 Eigenvalues --- 0.06825 0.06893 0.08133 0.10404 0.11265 Eigenvalues --- 0.12257 0.12785 0.13330 0.13386 0.13666 Eigenvalues --- 0.13965 0.14364 0.14600 0.14828 0.14961 Eigenvalues --- 0.15346 0.15673 0.15939 0.15969 0.16066 Eigenvalues --- 0.16244 0.16441 0.16579 0.16696 0.17157 Eigenvalues --- 0.17364 0.18612 0.19784 0.19869 0.20099 Eigenvalues --- 0.20819 0.21922 0.22009 0.23318 0.27564 Eigenvalues --- 0.31276 0.32583 0.33554 0.33757 0.33817 Eigenvalues --- 0.33866 0.33997 0.34026 0.34077 0.34134 Eigenvalues --- 0.34233 0.34385 0.34554 0.34597 0.34702 Eigenvalues --- 0.34801 0.34934 0.35106 0.35126 0.35134 Eigenvalues --- 0.35159 0.35271 0.35639 0.41522 0.41649 Eigenvalues --- 0.45510 0.45759 0.46458 0.46696 0.60893 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.00522636D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10677 -0.10677 Iteration 1 RMS(Cart)= 0.01502244 RMS(Int)= 0.00007782 Iteration 2 RMS(Cart)= 0.00012096 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000134 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 2.53340 -0.00022 0.00001 -0.00013 -0.00013 2.53328 R2 2.83652 0.00021 -0.00007 0.00076 0.00070 2.83722 R3 2.06274 -0.00002 0.00000 -0.00015 -0.00015 2.06259 R4 2.88064 -0.00017 0.00010 -0.00043 -0.00032 2.88032 R5 2.06626 0.00002 -0.00002 0.00004 0.00002 2.06628 R6 2.08854 0.00000 -0.00004 0.00001 -0.00003 2.08851 R7 2.93366 0.00006 0.00006 0.00025 0.00031 2.93397 R8 3.65076 -0.00004 0.00024 0.00047 0.00071 3.65147 R9 2.07483 -0.00001 -0.00001 -0.00002 -0.00003 2.07480 R10 2.06496 0.00003 -0.00003 0.00007 0.00005 2.06501 R11 2.07353 0.00000 0.00001 -0.00001 0.00000 2.07353 R12 3.58089 -0.00007 0.00005 0.00018 0.00022 3.58112 R13 3.59284 -0.00003 -0.00002 -0.00024 -0.00026 3.59258 R14 3.59575 0.00004 0.00001 0.00027 0.00028 3.59603 R15 2.07213 0.00000 0.00000 -0.00003 -0.00003 2.07210 R16 2.06747 -0.00007 -0.00004 -0.00016 -0.00020 2.06727 R17 2.07243 -0.00007 0.00001 -0.00017 -0.00016 2.07227 R18 2.07287 0.00000 -0.00001 0.00002 0.00001 2.07288 R19 2.07272 -0.00004 0.00001 -0.00011 -0.00010 2.07262 R20 2.06632 0.00008 0.00005 -0.00005 -0.00001 2.06631 R21 2.66206 0.00004 0.00001 0.00008 0.00009 2.66214 R22 2.65730 0.00004 0.00000 0.00016 0.00016 2.65746 R23 2.63653 0.00000 0.00000 0.00003 0.00003 2.63655 R24 2.05769 -0.00002 -0.00001 -0.00012 -0.00013 2.05756 R25 2.63912 0.00000 0.00000 -0.00005 -0.00005 2.63907 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63595 -0.00004 -0.00001 -0.00008 -0.00009 2.63586 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.64018 0.00001 0.00000 -0.00002 -0.00002 2.64016 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R31 2.05483 0.00000 -0.00001 -0.00007 -0.00008 2.05475 R32 2.07724 -0.00003 -0.00004 0.00013 0.00009 2.07733 R33 2.07674 -0.00003 0.00007 -0.00041 -0.00034 2.07640 R34 2.05614 0.00022 0.00002 0.00044 0.00046 2.05659 A1 2.30488 -0.00045 -0.00040 -0.00210 -0.00251 2.30237 A2 2.00626 0.00023 0.00023 0.00073 0.00095 2.00720 A3 1.97199 0.00022 0.00017 0.00132 0.00148 1.97348 A4 2.37066 -0.00072 -0.00052 -0.00214 -0.00267 2.36799 A5 1.98025 0.00035 0.00024 0.00113 0.00136 1.98161 A6 1.93185 0.00037 0.00033 0.00110 0.00142 1.93328 A7 1.85548 -0.00004 0.00026 -0.00028 -0.00002 1.85546 A8 1.87360 0.00035 -0.00006 0.00096 0.00090 1.87450 A9 2.13604 -0.00035 -0.00052 0.00020 -0.00032 2.13572 A10 1.85454 -0.00011 -0.00045 -0.00206 -0.00251 1.85203 A11 1.81314 0.00020 0.00047 0.00118 0.00165 1.81479 A12 1.91179 -0.00004 0.00029 -0.00044 -0.00015 1.91164 A13 1.93054 -0.00002 -0.00007 -0.00034 -0.00041 1.93013 A14 1.95820 -0.00005 -0.00001 -0.00083 -0.00084 1.95736 A15 1.94026 0.00012 0.00013 0.00140 0.00153 1.94179 A16 1.88192 0.00000 0.00002 -0.00021 -0.00019 1.88173 A17 1.86819 -0.00001 0.00002 0.00035 0.00037 1.86856 A18 1.88118 -0.00005 -0.00009 -0.00036 -0.00045 1.88073 A19 1.95335 0.00004 0.00022 0.00000 0.00021 1.95356 A20 1.95716 -0.00011 -0.00037 0.00004 -0.00033 1.95683 A21 1.87776 0.00008 0.00036 0.00075 0.00111 1.87887 A22 1.95701 -0.00001 -0.00018 -0.00054 -0.00071 1.95630 A23 1.88997 -0.00014 -0.00028 -0.00252 -0.00279 1.88718 A24 1.82068 0.00015 0.00028 0.00236 0.00264 1.82332 A25 1.93791 -0.00006 -0.00016 -0.00113 -0.00130 1.93662 A26 1.95250 0.00013 0.00004 0.00178 0.00183 1.95433 A27 1.94067 -0.00010 0.00008 -0.00068 -0.00060 1.94007 A28 1.88079 -0.00002 0.00000 0.00019 0.00020 1.88098 A29 1.87778 0.00007 0.00001 0.00018 0.00019 1.87797 A30 1.87076 -0.00001 0.00003 -0.00035 -0.00032 1.87044 A31 1.91231 0.00002 0.00010 0.00036 0.00046 1.91277 A32 1.91947 0.00005 0.00015 0.00140 0.00155 1.92102 A33 2.00873 -0.00018 -0.00023 -0.00209 -0.00233 2.00641 A34 1.86654 0.00001 0.00007 0.00027 0.00034 1.86688 A35 1.88057 0.00006 -0.00003 -0.00001 -0.00004 1.88053 A36 1.87054 0.00006 -0.00005 0.00020 0.00015 1.87069 A37 2.10545 0.00014 0.00011 0.00103 0.00114 2.10658 A38 2.13349 -0.00009 -0.00008 -0.00072 -0.00080 2.13269 A39 2.04417 -0.00005 -0.00003 -0.00029 -0.00032 2.04385 A40 2.12393 0.00001 0.00002 0.00011 0.00013 2.12406 A41 2.09210 0.00002 -0.00002 0.00000 -0.00002 2.09208 A42 2.06715 -0.00002 0.00000 -0.00011 -0.00011 2.06704 A43 2.09384 0.00002 0.00000 0.00007 0.00007 2.09391 A44 2.09364 -0.00001 0.00001 -0.00003 -0.00001 2.09362 A45 2.09570 -0.00001 -0.00001 -0.00004 -0.00006 2.09564 A46 2.08646 -0.00001 -0.00001 -0.00009 -0.00009 2.08637 A47 2.09795 0.00000 0.00001 0.00007 0.00007 2.09803 A48 2.09877 0.00001 0.00000 0.00002 0.00002 2.09879 A49 2.09552 0.00000 0.00001 0.00002 0.00003 2.09555 A50 2.09554 0.00000 0.00000 0.00002 0.00003 2.09557 A51 2.09212 0.00000 -0.00001 -0.00005 -0.00006 2.09206 A52 2.12244 0.00003 0.00001 0.00017 0.00018 2.12262 A53 2.09074 0.00002 0.00002 0.00024 0.00026 2.09099 A54 2.07001 -0.00005 -0.00004 -0.00041 -0.00044 2.06957 A55 1.92668 -0.00003 -0.00009 0.00052 0.00043 1.92712 A56 1.92958 0.00007 0.00020 0.00076 0.00097 1.93055 A57 1.98656 -0.00006 -0.00018 -0.00118 -0.00136 1.98520 A58 1.85468 0.00002 -0.00007 0.00055 0.00048 1.85516 A59 1.87856 -0.00002 0.00006 -0.00051 -0.00045 1.87810 A60 1.88217 0.00002 0.00008 -0.00007 0.00002 1.88219 D1 -0.02095 0.00018 0.00162 0.00769 0.00931 -0.01164 D2 -3.12745 0.00016 -0.00027 0.00418 0.00392 -3.12353 D3 3.10867 0.00009 0.00151 0.00077 0.00228 3.11095 D4 0.00217 0.00006 -0.00038 -0.00274 -0.00311 -0.00094 D5 2.07481 -0.00010 0.00682 -0.03453 -0.02771 2.04711 D6 -2.16123 -0.00004 0.00681 -0.03307 -0.02626 -2.18749 D7 -0.03978 0.00000 0.00694 -0.03342 -0.02648 -0.06626 D8 -1.05499 0.00000 0.00693 -0.02771 -0.02078 -1.07577 D9 0.99215 0.00005 0.00691 -0.02625 -0.01933 0.97282 D10 3.11360 0.00009 0.00705 -0.02660 -0.01956 3.09405 D11 -1.65807 0.00003 0.00000 0.00000 0.00000 -1.65807 D12 2.64606 0.00002 0.00042 0.00205 0.00247 2.64852 D13 0.41533 0.00002 0.00052 0.00151 0.00203 0.41736 D14 1.44912 0.00006 0.00185 0.00344 0.00529 1.45441 D15 -0.52995 0.00004 0.00227 0.00548 0.00775 -0.52219 D16 -2.76067 0.00005 0.00237 0.00494 0.00732 -2.75335 D17 0.88097 0.00011 -0.00008 -0.00303 -0.00312 0.87785 D18 2.98313 0.00007 -0.00011 -0.00410 -0.00421 2.97892 D19 -1.19205 0.00006 -0.00015 -0.00415 -0.00429 -1.19634 D20 -1.09873 0.00006 -0.00014 -0.00219 -0.00233 -1.10106 D21 1.00343 0.00001 -0.00017 -0.00326 -0.00343 1.00001 D22 3.11144 0.00001 -0.00020 -0.00330 -0.00351 3.10793 D23 -3.04717 -0.00010 -0.00059 -0.00233 -0.00292 -3.05009 D24 -0.94501 -0.00014 -0.00062 -0.00340 -0.00402 -0.94902 D25 1.16300 -0.00015 -0.00066 -0.00344 -0.00410 1.15891 D26 0.80069 0.00017 -0.00404 0.00105 -0.00299 0.79770 D27 -1.41617 0.00024 -0.00368 0.00174 -0.00194 -1.41810 D28 2.87484 0.00007 -0.00403 -0.00156 -0.00559 2.86925 D29 2.89438 0.00005 -0.00361 0.00184 -0.00177 2.89261 D30 0.67752 0.00012 -0.00325 0.00253 -0.00072 0.67680 D31 -1.31466 -0.00005 -0.00360 -0.00077 -0.00437 -1.31903 D32 -1.41333 0.00001 -0.00377 -0.00012 -0.00389 -1.41722 D33 2.65300 0.00008 -0.00341 0.00057 -0.00284 2.65016 D34 0.66082 -0.00009 -0.00376 -0.00273 -0.00649 0.65433 D35 3.05840 0.00003 -0.00203 -0.00970 -0.01174 3.04666 D36 -1.12283 0.00005 -0.00211 -0.00903 -0.01114 -1.13397 D37 0.96824 0.00005 -0.00199 -0.00873 -0.01072 0.95752 D38 -1.00785 -0.00010 -0.00250 -0.01008 -0.01259 -1.02043 D39 1.09410 -0.00008 -0.00258 -0.00941 -0.01199 1.08212 D40 -3.09801 -0.00007 -0.00245 -0.00911 -0.01157 -3.10958 D41 0.99149 0.00000 -0.00242 -0.00903 -0.01145 0.98004 D42 3.09344 0.00002 -0.00250 -0.00835 -0.01085 3.08259 D43 -1.09868 0.00002 -0.00238 -0.00806 -0.01043 -1.10911 D44 -3.13602 -0.00008 -0.00035 0.00335 0.00300 -3.13302 D45 -1.08911 -0.00004 -0.00011 0.00471 0.00460 -1.08451 D46 1.02520 -0.00005 -0.00022 0.00456 0.00434 1.02954 D47 0.93228 -0.00004 -0.00020 0.00376 0.00356 0.93584 D48 2.97919 0.00001 0.00004 0.00512 0.00516 2.98435 D49 -1.18968 0.00000 -0.00007 0.00497 0.00490 -1.18479 D50 -1.10907 0.00005 0.00006 0.00562 0.00568 -1.10339 D51 0.93784 0.00009 0.00030 0.00699 0.00728 0.94513 D52 3.05215 0.00009 0.00019 0.00683 0.00702 3.05917 D53 1.15610 0.00001 0.00195 0.01761 0.01956 1.17566 D54 -1.99983 0.00000 0.00219 0.01913 0.02133 -1.97851 D55 -3.01273 0.00002 0.00226 0.01661 0.01886 -2.99387 D56 0.11452 0.00002 0.00250 0.01813 0.02063 0.13514 D57 -0.92550 0.00002 0.00207 0.01601 0.01808 -0.90742 D58 2.20175 0.00001 0.00231 0.01754 0.01984 2.22159 D59 3.13142 0.00000 0.00024 0.00165 0.00188 3.13330 D60 -0.01245 0.00001 0.00018 0.00219 0.00237 -0.01008 D61 0.00346 0.00000 0.00001 0.00020 0.00021 0.00367 D62 -3.14041 0.00002 -0.00005 0.00074 0.00070 -3.13971 D63 -3.12742 0.00000 -0.00027 -0.00183 -0.00210 -3.12951 D64 0.01174 0.00000 -0.00025 -0.00194 -0.00219 0.00955 D65 0.00031 -0.00001 -0.00004 -0.00034 -0.00038 -0.00007 D66 3.13946 -0.00001 -0.00002 -0.00045 -0.00047 3.13899 D67 -0.00486 0.00000 0.00001 0.00003 0.00004 -0.00481 D68 3.13985 0.00001 -0.00001 0.00030 0.00028 3.14013 D69 3.13898 -0.00001 0.00007 -0.00051 -0.00044 3.13854 D70 0.00049 -0.00001 0.00004 -0.00024 -0.00020 0.00029 D71 0.00238 0.00000 -0.00001 -0.00013 -0.00013 0.00225 D72 -3.13822 0.00000 -0.00005 -0.00003 -0.00008 -3.13830 D73 3.14086 -0.00001 0.00002 -0.00039 -0.00037 3.14049 D74 0.00026 0.00000 -0.00002 -0.00030 -0.00032 -0.00006 D75 0.00131 0.00000 -0.00002 -0.00001 -0.00004 0.00127 D76 -3.14049 0.00000 -0.00003 0.00018 0.00015 -3.14034 D77 -3.14128 0.00000 0.00002 -0.00011 -0.00009 -3.14137 D78 0.00011 0.00000 0.00001 0.00009 0.00010 0.00021 D79 -0.00267 0.00000 0.00005 0.00025 0.00030 -0.00237 D80 3.14133 0.00000 0.00003 0.00036 0.00039 -3.14146 D81 3.13912 0.00000 0.00005 0.00006 0.00012 3.13924 D82 -0.00006 0.00000 0.00003 0.00017 0.00020 0.00014 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.054693 0.001800 NO RMS Displacement 0.015020 0.001200 NO Predicted change in Energy=-7.922430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103446 -0.056316 -0.023465 2 6 0 1.334651 -0.203838 0.485898 3 6 0 2.127000 0.429124 1.623756 4 1 0 2.723532 1.242328 1.171757 5 6 0 3.148369 -0.628390 2.122752 6 1 0 3.712017 -1.048739 1.279503 7 1 0 3.867853 -0.205482 2.828164 8 1 0 2.643132 -1.465155 2.621300 9 14 0 1.270571 1.265904 3.140337 10 6 0 -0.139656 0.205075 3.831062 11 1 0 -0.550689 0.646906 4.746575 12 1 0 -0.959596 0.097514 3.114922 13 1 0 0.209090 -0.804860 4.077914 14 6 0 0.707721 3.040508 2.755357 15 1 0 0.236607 3.477968 3.644131 16 1 0 1.575212 3.666065 2.512322 17 1 0 0.001668 3.130790 1.925320 18 6 0 2.581936 1.468389 4.504331 19 6 0 3.662870 2.356103 4.336677 20 6 0 4.630651 2.528112 5.326833 21 6 0 4.538684 1.814539 6.523777 22 6 0 3.477076 0.930832 6.717750 23 6 0 2.515187 0.762243 5.718616 24 1 0 1.697865 0.067264 5.895440 25 1 0 3.396453 0.371748 7.646866 26 1 0 5.288914 1.947893 7.299077 27 1 0 5.454027 3.220037 5.166902 28 1 0 3.757498 2.927185 3.414493 29 6 0 -1.041561 0.834810 0.362577 30 1 0 -1.281312 1.527646 -0.456507 31 1 0 -1.949628 0.242448 0.541023 32 1 0 -0.851957 1.430930 1.253134 33 1 0 -0.115725 -0.683409 -0.889509 34 1 0 1.942680 -0.939530 -0.047626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340552 0.000000 3 C 2.654008 1.524198 0.000000 4 H 3.159095 2.119148 1.105194 0.000000 5 C 3.768961 2.479740 1.552588 2.141136 0.000000 6 H 3.962879 2.644907 2.194281 2.497539 1.097935 7 H 4.724912 3.450120 2.209954 2.479780 1.092756 8 H 3.928054 2.804101 2.202221 3.072149 1.097264 9 Si 3.622166 3.034847 1.932276 2.446827 2.854813 10 C 3.871021 3.678439 3.171770 4.042975 3.797906 11 H 4.865768 4.736206 4.119399 4.884095 4.711036 12 H 3.317106 3.502306 3.443925 4.318787 4.287973 13 H 4.170466 3.811915 3.350222 4.354211 3.534567 14 C 4.204440 4.008649 3.180283 3.131252 4.451715 15 H 5.095111 4.973513 4.117153 4.158788 5.258814 16 H 4.738400 4.374976 3.401735 2.998376 4.590091 17 H 3.737080 3.868918 3.450648 3.397454 4.906337 18 C 5.382247 4.527678 3.095925 3.343233 3.223236 19 C 6.123732 5.177103 3.664980 3.484188 3.751449 20 C 7.469976 6.462338 4.938299 4.749210 4.735694 21 C 8.126365 7.127107 5.634341 5.680345 5.222059 22 C 7.602620 6.686812 5.293694 5.605614 4.863459 23 C 6.281562 5.450534 4.126686 4.576878 3.907047 24 H 6.131140 5.428496 4.308409 4.974530 4.101350 25 H 8.358296 7.474074 6.155701 6.567935 5.619400 26 H 9.193778 8.166123 6.671854 6.680050 6.165510 27 H 8.142672 7.113647 5.604657 5.227630 5.421559 28 H 5.837202 4.924445 3.479306 2.989598 3.831677 29 C 1.501391 2.596224 3.434375 3.872566 4.774377 30 H 2.148026 3.275580 4.141357 4.332600 5.560858 31 H 2.150121 3.314921 4.222091 4.820374 5.408308 32 H 2.180459 2.835907 3.164673 3.581384 4.582536 33 H 1.091474 2.055560 3.547400 4.002332 4.441965 34 H 2.040449 1.093430 2.168111 2.618612 2.502206 6 7 8 9 10 6 H 0.000000 7 H 1.770231 0.000000 8 H 1.765315 1.769042 0.000000 9 Si 3.844598 3.001384 3.100323 0.000000 10 C 4.787263 4.151444 3.463683 1.895046 0.000000 11 H 5.750345 4.891869 4.379279 2.506022 1.096507 12 H 5.148458 4.845441 3.957934 2.517822 1.093950 13 H 4.490109 3.912503 2.912434 2.508756 1.096599 14 C 5.284495 4.530805 4.905587 1.901113 3.148789 15 H 6.177460 5.236368 5.592138 2.493214 3.299749 16 H 5.321199 4.510525 5.242303 2.499597 4.081458 17 H 5.626032 5.185868 5.346441 2.562066 3.494515 18 C 4.244118 2.695359 3.486435 1.902935 3.075113 19 C 4.576208 2.979823 4.310962 2.888401 4.397928 20 C 5.478926 3.781236 5.216926 4.202864 5.512681 21 C 6.031928 4.264745 5.438643 4.735950 5.632757 22 C 5.792101 4.070970 4.818415 4.216494 4.684063 23 C 4.941435 3.334802 3.817203 2.906934 3.304768 24 H 5.158405 3.767150 3.736553 3.034784 2.767152 25 H 6.531514 4.875992 5.403519 5.062380 5.205017 26 H 6.906641 5.161929 6.366370 5.822999 6.673374 27 H 6.030665 4.440701 6.027623 5.042510 6.493362 28 H 4.513117 3.188976 4.600393 3.003302 4.771920 29 C 5.194709 5.591393 4.895776 3.639745 3.638734 30 H 5.880886 6.348756 5.816443 4.417907 4.629884 31 H 5.853780 6.266956 5.323242 4.263048 3.755230 32 H 5.194161 5.237859 4.740762 2.844976 2.942075 33 H 4.414713 5.469772 4.533012 4.686289 4.803517 34 H 2.214441 3.537695 2.808929 3.934308 4.548677 11 12 13 14 15 11 H 0.000000 12 H 1.769556 0.000000 13 H 1.769745 1.762799 0.000000 14 C 3.358255 3.401536 4.096907 0.000000 15 H 3.138492 3.624698 4.304828 1.096922 0.000000 16 H 4.315862 4.418477 4.930167 1.096781 1.763019 17 H 3.799244 3.397050 4.490660 1.093445 1.769192 18 C 3.247593 4.043786 3.313592 3.007184 3.206076 19 C 4.565463 5.287826 4.689056 3.420803 3.671168 20 C 5.542736 6.484691 5.676152 4.718519 4.800138 21 C 5.515753 6.693246 5.620398 5.511829 5.437574 22 C 4.493222 5.775712 4.545448 5.274526 5.141563 23 C 3.218348 4.392631 3.235089 4.151907 4.107380 24 H 2.590728 3.846335 2.506083 4.436293 4.340112 25 H 4.905847 6.291970 4.927586 6.186956 5.971190 26 H 6.504522 7.744349 6.614995 6.544199 6.420714 27 H 6.546319 7.422623 6.700377 5.326838 5.441216 28 H 5.053176 5.508880 5.192253 3.122250 3.571101 29 C 4.415394 2.850566 4.249279 3.694657 4.403249 30 H 5.327436 3.860555 5.312519 4.069530 4.787804 31 H 4.450538 2.761544 4.273935 4.449035 4.987734 32 H 3.592991 2.292562 3.755524 2.698149 3.330496 33 H 5.807270 4.166225 4.979513 5.275479 6.164016 34 H 5.631877 4.415923 4.477003 5.022205 6.004502 16 17 18 19 20 16 H 0.000000 17 H 1.762706 0.000000 18 C 3.132312 4.009072 0.000000 19 C 3.066364 4.451874 1.408745 0.000000 20 C 4.307216 5.775897 2.448827 1.395205 0.000000 21 C 5.319970 6.592634 2.833168 2.417384 1.396538 22 C 5.365092 6.315510 2.447339 2.781264 2.411781 23 C 4.426743 5.129999 1.406266 2.401524 2.783338 24 H 4.940841 5.293782 2.163312 3.395552 3.870442 25 H 6.366552 7.202289 3.426599 3.868591 3.399368 26 H 6.297359 7.630956 3.920237 3.403891 2.158637 27 H 4.721329 6.343819 3.428728 2.154971 1.087330 28 H 2.474313 4.045410 2.167436 1.088813 2.139790 29 C 4.414172 2.966820 5.539430 6.343459 7.725613 30 H 4.641822 3.144711 6.287934 6.935841 8.330622 31 H 5.294494 3.750514 6.143763 7.097511 8.451527 32 H 3.531647 2.017432 4.728986 5.545073 6.917934 33 H 5.774916 4.741852 6.403213 7.129477 8.454872 34 H 5.282033 4.922149 5.189127 5.748249 6.937906 21 22 23 24 25 21 C 0.000000 22 C 1.394838 0.000000 23 C 2.418708 1.397112 0.000000 24 H 3.393822 2.141854 1.087327 0.000000 25 H 2.155845 1.087350 2.155751 2.458740 0.000000 26 H 1.087070 2.157571 3.405464 4.289825 2.487288 27 H 2.157403 3.399106 3.870648 4.957772 4.300765 28 H 3.393506 3.869829 3.396953 4.310028 4.957176 29 C 8.370148 7.798431 6.429842 6.221427 8.542321 30 H 9.092800 8.629509 7.289128 7.166272 9.427738 31 H 8.964541 8.250755 6.856547 6.481102 8.893273 32 H 7.548896 6.989467 5.632524 5.469203 7.749236 33 H 9.102751 8.566470 7.258025 7.063155 9.290773 34 H 7.583368 7.184911 6.039317 6.032711 7.939654 26 27 28 29 30 26 H 0.000000 27 H 2.488330 0.000000 28 H 4.288852 2.456606 0.000000 29 C 9.456686 8.423984 6.059966 0.000000 30 H 10.173179 8.935978 6.506378 1.099274 0.000000 31 H 10.048698 9.223822 6.930795 1.098782 1.758819 32 H 8.633132 7.634390 5.306347 1.088302 1.765382 33 H 10.158092 9.107093 6.823685 2.174828 2.536700 34 H 8.573713 7.538094 5.498301 3.496032 4.080229 31 32 33 34 31 H 0.000000 32 H 1.767618 0.000000 33 H 2.503365 3.098934 0.000000 34 H 4.110188 3.888580 2.238615 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146121 0.3348875 0.3203436 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3531920840 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000095 -0.001805 -0.000466 Rot= 1.000000 0.000018 -0.000011 -0.000141 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) = -796.927006982 A.U. after 10 cycles NFock= 10 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 0.000070915 -0.000006657 0.000050409 2 6 -0.000192497 -0.000078231 0.000083161 3 6 0.000124270 -0.000005334 -0.000068792 4 1 -0.000070564 0.000066396 -0.000011564 5 6 -0.000075501 -0.000043388 0.000056498 6 1 0.000006326 0.000001814 0.000011354 7 1 0.000019969 0.000019114 0.000020343 8 1 0.000010577 0.000002231 0.000020704 9 14 0.000072237 -0.000105173 0.000073451 10 6 0.000002707 -0.000023239 -0.000067943 11 1 0.000017838 0.000020459 0.000008890 12 1 -0.000009658 -0.000024328 0.000039496 13 1 0.000021208 0.000013371 -0.000014732 14 6 -0.000000482 0.000065633 0.000037789 15 1 0.000004167 -0.000021541 -0.000000366 16 1 -0.000018522 -0.000015301 -0.000011350 17 1 0.000033301 0.000022759 -0.000001224 18 6 0.000034086 0.000024588 -0.000049477 19 6 -0.000007103 -0.000017321 -0.000010924 20 6 -0.000005664 -0.000009413 0.000007059 21 6 0.000012987 0.000005250 -0.000005840 22 6 -0.000016357 -0.000015153 -0.000006727 23 6 0.000013639 0.000003170 0.000013486 24 1 -0.000005334 -0.000009706 0.000009318 25 1 -0.000004634 -0.000000715 -0.000002838 26 1 0.000006029 0.000004344 -0.000005092 27 1 0.000002311 0.000001397 -0.000004146 28 1 0.000007148 0.000019060 0.000025085 29 6 0.000009248 0.000040561 0.000020694 30 1 0.000020370 -0.000002878 -0.000014707 31 1 0.000015644 -0.000026274 0.000007824 32 1 -0.000064559 0.000002001 -0.000146080 33 1 -0.000036766 0.000017067 -0.000012568 34 1 0.000002666 0.000075438 -0.000051191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192497 RMS 0.000042728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385126 RMS 0.000062596 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= -6.10D-06 DEPred=-7.92D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 8.78D-02 DXNew= 1.6890D+00 2.6347D-01 Trust test= 7.71D-01 RLast= 8.78D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00040 0.00051 0.00091 0.00177 0.00253 Eigenvalues --- 0.00311 0.01288 0.01617 0.01983 0.02010 Eigenvalues --- 0.02067 0.02138 0.02165 0.02284 0.02379 Eigenvalues --- 0.02395 0.02485 0.02513 0.02877 0.02984 Eigenvalues --- 0.03356 0.03474 0.03933 0.04565 0.04868 Eigenvalues --- 0.04956 0.05196 0.05345 0.05424 0.06239 Eigenvalues --- 0.06829 0.06949 0.08116 0.10330 0.11349 Eigenvalues --- 0.12270 0.12816 0.13332 0.13386 0.13608 Eigenvalues --- 0.13984 0.14342 0.14607 0.14838 0.14947 Eigenvalues --- 0.15343 0.15667 0.15939 0.15966 0.16064 Eigenvalues --- 0.16250 0.16399 0.16578 0.16694 0.17166 Eigenvalues --- 0.17308 0.18618 0.19793 0.19849 0.20098 Eigenvalues --- 0.21116 0.21923 0.22015 0.23326 0.27630 Eigenvalues --- 0.31280 0.32582 0.33563 0.33789 0.33837 Eigenvalues --- 0.33855 0.33996 0.34035 0.34074 0.34212 Eigenvalues --- 0.34235 0.34388 0.34557 0.34598 0.34703 Eigenvalues --- 0.34810 0.34941 0.35105 0.35126 0.35134 Eigenvalues --- 0.35159 0.35272 0.35648 0.41516 0.41650 Eigenvalues --- 0.45510 0.45759 0.46676 0.54912 0.64500 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.30442932D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76579 0.40347 -0.16926 Iteration 1 RMS(Cart)= 0.01700354 RMS(Int)= 0.00020435 Iteration 2 RMS(Cart)= 0.00021970 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000184 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 2.53328 0.00002 0.00004 -0.00011 -0.00007 2.53321 R2 2.83722 -0.00002 -0.00027 0.00019 -0.00008 2.83714 R3 2.06259 0.00001 0.00003 0.00001 0.00005 2.06264 R4 2.88032 0.00013 0.00024 0.00005 0.00029 2.88061 R5 2.06628 -0.00002 -0.00004 -0.00007 -0.00011 2.06617 R6 2.08851 0.00002 -0.00006 -0.00007 -0.00013 2.08839 R7 2.93397 0.00003 0.00002 0.00039 0.00041 2.93438 R8 3.65147 -0.00005 0.00021 0.00020 0.00041 3.65188 R9 2.07480 -0.00001 -0.00001 0.00000 -0.00001 2.07479 R10 2.06501 0.00004 -0.00005 0.00009 0.00003 2.06504 R11 2.07353 0.00000 0.00001 -0.00001 0.00000 2.07353 R12 3.58112 -0.00003 0.00002 -0.00021 -0.00019 3.58093 R13 3.59258 0.00004 0.00003 0.00030 0.00033 3.59291 R14 3.59603 0.00000 -0.00005 0.00008 0.00004 3.59606 R15 2.07210 0.00001 0.00000 0.00000 0.00000 2.07210 R16 2.06727 -0.00002 -0.00002 -0.00016 -0.00018 2.06708 R17 2.07227 -0.00001 0.00005 -0.00013 -0.00008 2.07219 R18 2.07288 -0.00001 -0.00001 -0.00002 -0.00003 2.07285 R19 2.07262 -0.00002 0.00004 -0.00011 -0.00007 2.07255 R20 2.06631 -0.00002 0.00007 0.00003 0.00010 2.06642 R21 2.66214 0.00000 -0.00001 0.00001 0.00000 2.66214 R22 2.65746 0.00002 -0.00003 0.00013 0.00010 2.65756 R23 2.63655 0.00000 -0.00001 0.00004 0.00004 2.63659 R24 2.05756 -0.00001 0.00002 -0.00008 -0.00007 2.05749 R25 2.63907 -0.00001 0.00001 -0.00006 -0.00005 2.63902 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63586 0.00001 0.00000 -0.00002 -0.00001 2.63585 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.64016 -0.00002 0.00001 -0.00003 -0.00002 2.64014 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05475 0.00001 0.00000 0.00000 0.00000 2.05475 R32 2.07733 0.00000 -0.00008 -0.00007 -0.00015 2.07718 R33 2.07640 0.00000 0.00019 0.00005 0.00024 2.07664 R34 2.05659 -0.00013 -0.00008 -0.00004 -0.00011 2.05648 A1 2.30237 0.00031 -0.00005 0.00059 0.00054 2.30291 A2 2.00720 -0.00011 0.00014 -0.00004 0.00010 2.00730 A3 1.97348 -0.00019 -0.00007 -0.00063 -0.00070 1.97278 A4 2.36799 0.00039 -0.00019 -0.00004 -0.00024 2.36775 A5 1.98161 -0.00021 0.00007 -0.00024 -0.00019 1.98143 A6 1.93328 -0.00018 0.00019 0.00036 0.00053 1.93381 A7 1.85546 -0.00008 0.00041 0.00096 0.00137 1.85683 A8 1.87450 0.00005 -0.00031 0.00009 -0.00022 1.87427 A9 2.13572 0.00019 -0.00075 -0.00123 -0.00198 2.13374 A10 1.85203 0.00009 -0.00012 -0.00080 -0.00093 1.85111 A11 1.81479 0.00000 0.00036 0.00325 0.00362 1.81841 A12 1.91164 -0.00026 0.00049 -0.00204 -0.00156 1.91009 A13 1.93013 0.00002 -0.00002 0.00002 0.00000 1.93013 A14 1.95736 -0.00002 0.00018 -0.00058 -0.00040 1.95695 A15 1.94179 0.00002 -0.00016 0.00090 0.00074 1.94254 A16 1.88173 0.00000 0.00008 -0.00020 -0.00012 1.88162 A17 1.86856 -0.00001 -0.00005 0.00018 0.00013 1.86869 A18 1.88073 -0.00001 -0.00004 -0.00033 -0.00037 1.88036 A19 1.95356 -0.00006 0.00029 -0.00167 -0.00138 1.95218 A20 1.95683 0.00004 -0.00051 0.00045 -0.00006 1.95678 A21 1.87887 0.00001 0.00031 0.00185 0.00215 1.88102 A22 1.95630 0.00004 -0.00011 0.00002 -0.00009 1.95621 A23 1.88718 0.00001 0.00021 -0.00091 -0.00070 1.88648 A24 1.82332 -0.00004 -0.00017 0.00046 0.00028 1.82360 A25 1.93662 -0.00004 0.00004 -0.00066 -0.00062 1.93600 A26 1.95433 0.00008 -0.00036 0.00076 0.00040 1.95473 A27 1.94007 -0.00005 0.00027 -0.00059 -0.00032 1.93975 A28 1.88098 -0.00001 -0.00004 0.00040 0.00036 1.88134 A29 1.87797 0.00003 -0.00004 0.00017 0.00013 1.87810 A30 1.87044 -0.00001 0.00013 -0.00005 0.00008 1.87052 A31 1.91277 -0.00003 0.00006 0.00025 0.00030 1.91307 A32 1.92102 0.00000 -0.00012 0.00037 0.00025 1.92127 A33 2.00641 0.00003 0.00017 -0.00033 -0.00016 2.00625 A34 1.86688 0.00002 0.00003 0.00021 0.00024 1.86713 A35 1.88053 0.00001 -0.00004 -0.00007 -0.00012 1.88041 A36 1.87069 -0.00002 -0.00011 -0.00040 -0.00051 1.87018 A37 2.10658 0.00004 -0.00009 0.00088 0.00079 2.10737 A38 2.13269 -0.00004 0.00006 -0.00070 -0.00063 2.13206 A39 2.04385 -0.00001 0.00003 -0.00018 -0.00015 2.04370 A40 2.12406 0.00000 0.00000 0.00005 0.00005 2.12411 A41 2.09208 0.00002 -0.00003 0.00016 0.00013 2.09221 A42 2.06704 -0.00002 0.00003 -0.00020 -0.00018 2.06687 A43 2.09391 0.00001 -0.00002 0.00009 0.00007 2.09399 A44 2.09362 -0.00001 0.00002 -0.00011 -0.00008 2.09354 A45 2.09564 0.00000 -0.00001 0.00001 0.00001 2.09565 A46 2.08637 0.00000 0.00001 -0.00009 -0.00008 2.08629 A47 2.09803 -0.00001 0.00000 0.00004 0.00003 2.09806 A48 2.09879 0.00001 0.00000 0.00005 0.00005 2.09884 A49 2.09555 0.00000 0.00000 0.00002 0.00002 2.09558 A50 2.09557 0.00001 0.00000 0.00004 0.00003 2.09560 A51 2.09206 0.00000 0.00000 -0.00005 -0.00006 2.09201 A52 2.12262 0.00001 -0.00002 0.00011 0.00009 2.12271 A53 2.09099 0.00000 -0.00002 0.00019 0.00016 2.09116 A54 2.06957 -0.00001 0.00005 -0.00030 -0.00025 2.06932 A55 1.92712 -0.00006 -0.00024 -0.00160 -0.00184 1.92528 A56 1.93055 -0.00005 0.00010 0.00085 0.00094 1.93149 A57 1.98520 0.00012 0.00003 0.00070 0.00073 1.98594 A58 1.85516 0.00003 -0.00023 0.00017 -0.00005 1.85511 A59 1.87810 -0.00004 0.00020 -0.00060 -0.00040 1.87770 A60 1.88219 0.00000 0.00013 0.00046 0.00059 1.88277 D1 -0.01164 0.00006 0.00039 0.00982 0.01021 -0.00143 D2 -3.12353 0.00012 -0.00134 0.00577 0.00444 -3.11910 D3 3.11095 0.00002 0.00187 0.00428 0.00614 3.11709 D4 -0.00094 0.00008 0.00013 0.00023 0.00037 -0.00057 D5 2.04711 0.00001 0.01731 0.00459 0.02190 2.06901 D6 -2.18749 -0.00002 0.01694 0.00434 0.02128 -2.16621 D7 -0.06626 0.00002 0.01720 0.00607 0.02327 -0.04299 D8 -1.07577 0.00004 0.01586 0.01005 0.02590 -1.04986 D9 0.97282 0.00002 0.01549 0.00979 0.02528 0.99810 D10 3.09405 0.00006 0.01575 0.01152 0.02727 3.12132 D11 -1.65807 0.00008 0.00000 0.00000 0.00000 -1.65807 D12 2.64852 -0.00001 0.00009 0.00043 0.00052 2.64904 D13 0.41736 0.00015 0.00035 0.00445 0.00480 0.42217 D14 1.45441 0.00002 0.00170 0.00396 0.00566 1.46006 D15 -0.52219 -0.00007 0.00178 0.00439 0.00617 -0.51602 D16 -2.75335 0.00009 0.00205 0.00841 0.01046 -2.74289 D17 0.87785 -0.00003 0.00060 -0.00074 -0.00015 0.87770 D18 2.97892 -0.00004 0.00081 -0.00137 -0.00057 2.97835 D19 -1.19634 -0.00005 0.00077 -0.00157 -0.00079 -1.19714 D20 -1.10106 -0.00001 0.00032 -0.00150 -0.00118 -1.10224 D21 1.00001 -0.00002 0.00053 -0.00213 -0.00160 0.99840 D22 3.10793 -0.00003 0.00050 -0.00232 -0.00183 3.10611 D23 -3.05009 0.00006 -0.00026 -0.00393 -0.00419 -3.05427 D24 -0.94902 0.00005 -0.00005 -0.00456 -0.00461 -0.95363 D25 1.15891 0.00004 -0.00008 -0.00475 -0.00483 1.15407 D26 0.79770 0.00000 -0.00570 -0.00955 -0.01525 0.78245 D27 -1.41810 -0.00004 -0.00538 -0.00859 -0.01396 -1.43206 D28 2.86925 -0.00001 -0.00508 -0.01047 -0.01554 2.85371 D29 2.89261 0.00003 -0.00531 -0.00621 -0.01152 2.88109 D30 0.67680 -0.00001 -0.00498 -0.00525 -0.01023 0.66657 D31 -1.31903 0.00001 -0.00469 -0.00713 -0.01181 -1.33084 D32 -1.41722 0.00003 -0.00507 -0.00639 -0.01146 -1.42868 D33 2.65016 -0.00001 -0.00474 -0.00543 -0.01017 2.63999 D34 0.65433 0.00001 -0.00444 -0.00731 -0.01175 0.64258 D35 3.04666 -0.00003 -0.00048 -0.00664 -0.00711 3.03955 D36 -1.13397 -0.00002 -0.00074 -0.00607 -0.00681 -1.14078 D37 0.95752 -0.00001 -0.00064 -0.00602 -0.00666 0.95086 D38 -1.02043 0.00001 -0.00102 -0.00736 -0.00838 -1.02881 D39 1.08212 0.00002 -0.00128 -0.00680 -0.00808 1.07404 D40 -3.10958 0.00003 -0.00118 -0.00675 -0.00792 -3.11750 D41 0.98004 -0.00002 -0.00116 -0.00734 -0.00850 0.97154 D42 3.08259 0.00000 -0.00143 -0.00678 -0.00820 3.07439 D43 -1.10911 0.00000 -0.00132 -0.00673 -0.00805 -1.11715 D44 -3.13302 -0.00001 -0.00125 -0.00258 -0.00383 -3.13685 D45 -1.08451 0.00000 -0.00125 -0.00195 -0.00321 -1.08771 D46 1.02954 -0.00002 -0.00137 -0.00243 -0.00380 1.02575 D47 0.93584 0.00000 -0.00114 -0.00070 -0.00185 0.93399 D48 2.98435 0.00001 -0.00114 -0.00008 -0.00122 2.98313 D49 -1.18479 -0.00001 -0.00125 -0.00056 -0.00181 -1.18660 D50 -1.10339 0.00000 -0.00124 0.00010 -0.00114 -1.10453 D51 0.94513 0.00000 -0.00124 0.00072 -0.00052 0.94461 D52 3.05917 -0.00001 -0.00135 0.00024 -0.00111 3.05807 D53 1.17566 0.00004 -0.00149 0.01255 0.01106 1.18672 D54 -1.97851 0.00003 -0.00152 0.01300 0.01148 -1.96703 D55 -2.99387 -0.00002 -0.00084 0.01109 0.01025 -2.98362 D56 0.13514 -0.00002 -0.00087 0.01155 0.01067 0.14582 D57 -0.90742 0.00001 -0.00096 0.01092 0.00996 -0.89746 D58 2.22159 0.00000 -0.00099 0.01137 0.01038 2.23197 D59 3.13330 -0.00001 -0.00007 0.00063 0.00057 3.13387 D60 -0.01008 0.00001 -0.00027 0.00119 0.00092 -0.00916 D61 0.00367 0.00000 -0.00003 0.00021 0.00017 0.00384 D62 -3.13971 0.00001 -0.00024 0.00076 0.00053 -3.13919 D63 -3.12951 0.00001 0.00006 -0.00067 -0.00061 -3.13013 D64 0.00955 0.00000 0.00011 -0.00097 -0.00086 0.00869 D65 -0.00007 0.00000 0.00003 -0.00023 -0.00020 -0.00027 D66 3.13899 0.00000 0.00008 -0.00053 -0.00045 3.13854 D67 -0.00481 0.00000 0.00001 -0.00007 -0.00006 -0.00488 D68 3.14013 0.00000 -0.00009 0.00029 0.00020 3.14033 D69 3.13854 -0.00001 0.00021 -0.00062 -0.00041 3.13813 D70 0.00029 -0.00001 0.00011 -0.00026 -0.00015 0.00015 D71 0.00225 0.00000 0.00002 -0.00005 -0.00003 0.00222 D72 -3.13830 0.00000 -0.00006 0.00013 0.00007 -3.13822 D73 3.14049 -0.00001 0.00012 -0.00041 -0.00029 3.14020 D74 -0.00006 0.00000 0.00004 -0.00024 -0.00019 -0.00025 D75 0.00127 0.00000 -0.00003 0.00003 0.00000 0.00126 D76 -3.14034 0.00000 -0.00008 0.00027 0.00018 -3.14015 D77 -3.14137 0.00000 0.00005 -0.00015 -0.00010 -3.14147 D78 0.00021 0.00000 0.00000 0.00009 0.00009 0.00029 D79 -0.00237 0.00000 0.00001 0.00011 0.00012 -0.00225 D80 -3.14146 0.00000 -0.00005 0.00041 0.00037 -3.14110 D81 3.13924 0.00000 0.00006 -0.00012 -0.00007 3.13917 D82 0.00014 0.00000 0.00001 0.00017 0.00018 0.00032 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.077290 0.001800 NO RMS Displacement 0.017014 0.001200 NO Predicted change in Energy=-3.990992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095776 -0.071679 -0.012324 2 6 0 1.330447 -0.211349 0.490730 3 6 0 2.127544 0.433578 1.618715 4 1 0 2.719380 1.245148 1.157858 5 6 0 3.155714 -0.616681 2.119744 6 1 0 3.715465 -1.041881 1.276339 7 1 0 3.878257 -0.185281 2.816863 8 1 0 2.657201 -1.451133 2.628825 9 14 0 1.273956 1.272652 3.135907 10 6 0 -0.140573 0.215462 3.823131 11 1 0 -0.545837 0.653701 4.742935 12 1 0 -0.963232 0.117478 3.108885 13 1 0 0.203200 -0.798033 4.062052 14 6 0 0.716872 3.049397 2.751564 15 1 0 0.243733 3.487016 3.639163 16 1 0 1.586525 3.673158 2.511815 17 1 0 0.013881 3.142509 1.919172 18 6 0 2.582667 1.469446 4.503308 19 6 0 3.660465 2.362743 4.345404 20 6 0 4.626098 2.529495 5.338580 21 6 0 4.535107 1.804905 6.528929 22 6 0 3.476545 0.915520 6.713308 23 6 0 2.516795 0.752305 5.711241 24 1 0 1.701747 0.052894 5.880960 25 1 0 3.396497 0.347910 7.637291 26 1 0 5.283632 1.934191 7.306562 27 1 0 5.446923 3.226137 5.186170 28 1 0 3.754270 2.942799 3.428795 29 6 0 -1.046139 0.826821 0.365538 30 1 0 -1.304258 1.488955 -0.473024 31 1 0 -1.948102 0.237551 0.581923 32 1 0 -0.842452 1.455464 1.230173 33 1 0 -0.128862 -0.710831 -0.868125 34 1 0 1.935342 -0.953725 -0.036946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340516 0.000000 3 C 2.653988 1.524351 0.000000 4 H 3.160167 2.120278 1.105126 0.000000 5 C 3.769079 2.479834 1.552806 2.140564 0.000000 6 H 3.962838 2.644858 2.194469 2.497343 1.097929 7 H 4.724867 3.450060 2.209874 2.478189 1.092772 8 H 3.929308 2.805136 2.202952 3.072058 1.097265 9 Si 3.620316 3.033548 1.932493 2.450037 2.853625 10 C 3.853443 3.667555 3.170391 4.042680 3.802565 11 H 4.852868 4.727578 4.117787 4.885103 4.711314 12 H 3.301397 3.496259 3.445783 4.317380 4.299198 13 H 4.140009 3.790676 3.345125 4.352021 3.538755 14 C 4.214967 4.015011 3.180543 3.131334 4.448289 15 H 5.100937 4.977096 4.117577 4.160731 5.256291 16 H 4.755776 4.386314 3.403705 3.001965 4.584625 17 H 3.750785 3.875843 3.449080 3.391062 4.903351 18 C 5.380578 4.527020 3.098554 3.355746 3.218957 19 C 6.133776 5.187817 3.675100 3.506439 3.753039 20 C 7.478107 6.471104 4.947023 4.771117 4.735119 21 C 8.125097 7.127059 5.638005 5.697244 5.216102 22 C 7.591988 6.678027 5.292160 5.616492 4.852979 23 C 6.268930 5.439650 4.123333 4.584456 3.896305 24 H 6.109456 5.409460 4.300343 4.976418 4.087676 25 H 8.341908 7.460206 6.151491 6.576213 5.606402 26 H 9.192576 8.166186 6.675653 6.697517 6.159389 27 H 8.156881 7.128032 5.616351 5.252724 5.424008 28 H 5.857726 4.945280 3.495543 3.018306 3.839503 29 C 1.501350 2.596465 3.434727 3.870646 4.776662 30 H 2.146606 3.280476 4.155293 4.348434 5.572028 31 H 2.150858 3.310394 4.210018 4.809609 5.398475 32 H 2.180879 2.836641 3.164821 3.568769 4.590256 33 H 1.091500 2.055614 3.547592 4.005363 4.441245 34 H 2.040248 1.093372 2.168586 2.622463 2.500844 6 7 8 9 10 6 H 0.000000 7 H 1.770164 0.000000 8 H 1.765398 1.768819 0.000000 9 Si 3.843959 3.001623 3.096692 0.000000 10 C 4.789164 4.162231 3.468637 1.894946 0.000000 11 H 5.748998 4.897576 4.377127 2.505452 1.096509 12 H 5.156796 4.859728 3.974736 2.517969 1.093853 13 H 4.489506 3.928359 2.915956 2.508386 1.096557 14 C 5.282651 4.523468 4.902521 1.901285 3.148755 15 H 6.176307 5.231798 5.588464 2.493599 3.299182 16 H 5.318870 4.498071 5.236258 2.499923 4.081431 17 H 5.623529 5.178170 5.347176 2.562147 3.495213 18 C 4.243032 2.694581 3.471170 1.902955 3.074273 19 C 4.584065 2.979311 4.301027 2.889049 4.396758 20 C 5.485051 3.779990 5.202377 4.203365 5.511124 21 C 6.030399 4.262830 5.416560 4.736137 5.631133 22 C 5.783523 4.068835 4.791177 4.216247 4.682601 23 C 4.931964 3.333177 3.791589 2.906503 3.303751 24 H 5.143552 3.765980 3.708284 3.034161 2.766809 25 H 6.518817 4.873696 5.372881 5.061896 5.203483 26 H 6.905053 5.159907 6.343484 5.823187 6.671607 27 H 6.041581 4.439831 6.016595 5.043147 6.491699 28 H 4.529045 3.189783 4.598930 3.004518 4.771129 29 C 5.195620 5.593123 4.901660 3.640955 3.626121 30 H 5.887531 6.362774 5.827413 4.440536 4.629567 31 H 5.847661 6.254614 5.315098 4.239803 3.711209 32 H 5.197448 5.243542 4.759423 2.853845 2.958660 33 H 4.414426 5.469217 4.531981 4.683414 4.781844 34 H 2.213894 3.536899 2.806213 3.932071 4.536146 11 12 13 14 15 11 H 0.000000 12 H 1.769709 0.000000 13 H 1.769799 1.762740 0.000000 14 C 3.361451 3.398026 4.096823 0.000000 15 H 3.141561 3.618252 4.306057 1.096906 0.000000 16 H 4.317637 4.415950 4.930352 1.096747 1.763138 17 H 3.805402 3.394257 4.489504 1.093500 1.769149 18 C 3.241975 4.042973 3.316327 3.007664 3.207483 19 C 4.557613 5.286659 4.692917 3.417099 3.665628 20 C 5.533743 6.483053 5.680140 4.716460 4.796873 21 C 5.507362 6.691474 5.623716 5.513271 5.440233 22 C 4.486700 5.774110 4.547549 5.278698 5.149178 23 C 3.213574 4.391566 3.236680 4.156446 4.115697 24 H 2.589924 3.845865 2.505622 4.443212 4.352546 25 H 4.900287 6.290214 4.928759 6.192637 5.981550 26 H 6.495734 7.742367 6.618360 6.545762 6.423525 27 H 6.536594 7.420846 6.704790 5.322775 5.434564 28 H 5.045578 5.508140 5.196627 3.113807 3.558694 29 C 4.409294 2.834783 4.226726 3.706909 4.411012 30 H 5.336579 3.850626 5.298081 4.113139 4.826863 31 H 4.410617 2.714761 4.220407 4.440260 4.970904 32 H 3.615287 2.309623 3.767118 2.699397 3.333202 33 H 5.789629 4.147153 4.942116 5.287412 6.170607 34 H 5.620261 4.409701 4.452678 5.028464 6.007954 16 17 18 19 20 16 H 0.000000 17 H 1.762391 0.000000 18 C 3.132840 4.009434 0.000000 19 C 3.062755 4.448844 1.408745 0.000000 20 C 4.305528 5.774139 2.448876 1.395224 0.000000 21 C 5.321814 6.593976 2.833319 2.417428 1.396510 22 C 5.369292 6.319277 2.447438 2.781232 2.411694 23 C 4.430927 5.133950 1.406319 2.401458 2.783242 24 H 4.946789 5.300036 2.163461 3.395572 3.870344 25 H 6.372110 7.207549 3.426662 3.868559 3.399310 26 H 6.299382 7.632450 3.920388 3.403937 2.158632 27 H 4.717486 6.340207 3.428736 2.154940 1.087333 28 H 2.464426 4.038485 2.167487 1.088777 2.139668 29 C 4.431597 2.983258 5.540969 6.352205 7.733338 30 H 4.694319 3.192857 6.314463 6.973467 8.368189 31 H 5.293530 3.751852 6.117408 7.080696 8.432016 32 H 3.529972 2.013491 4.737621 5.550143 6.923698 33 H 5.795334 4.757901 6.399865 7.140500 8.463600 34 H 5.293949 4.929254 5.186974 5.760209 6.947609 21 22 23 24 25 21 C 0.000000 22 C 1.394832 0.000000 23 C 2.418710 1.397103 0.000000 24 H 3.393720 2.141690 1.087329 0.000000 25 H 2.155860 1.087351 2.155709 2.458437 0.000000 26 H 1.087069 2.157593 3.405479 4.289700 2.487358 27 H 2.157385 3.399043 3.870554 4.957676 4.300748 28 H 3.393425 3.869757 3.396935 4.310164 4.957105 29 C 8.372236 7.794660 6.424686 6.210452 8.534914 30 H 9.122793 8.650334 7.306726 7.174360 9.443320 31 H 8.936189 8.214640 6.819837 6.437024 8.851844 32 H 7.557583 7.000718 5.644374 5.483610 7.761864 33 H 9.099336 8.551146 7.240740 7.034525 9.267750 34 H 7.581526 7.171842 6.024142 6.007450 7.919795 26 27 28 29 30 26 H 0.000000 27 H 2.488343 0.000000 28 H 4.288743 2.456363 0.000000 29 C 9.458863 8.435346 6.074935 0.000000 30 H 10.203945 8.979016 6.551837 1.099196 0.000000 31 H 10.019847 9.209622 6.923878 1.098908 1.758823 32 H 8.641794 7.638157 5.308104 1.088243 1.765011 33 H 10.154641 9.123792 6.847718 2.174326 2.525216 34 H 8.571944 7.555355 5.522931 3.495935 4.080669 31 32 33 34 31 H 0.000000 32 H 1.768050 0.000000 33 H 2.512310 3.099177 0.000000 34 H 4.108926 3.889206 2.238479 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2154420 0.3348136 0.3204070 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3925779007 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000705 0.001803 -0.001063 Rot= 1.000000 -0.000146 0.000072 0.000042 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) = -796.927009582 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 0.000136321 0.000197196 -0.000199179 2 6 -0.000296338 -0.000304884 0.000346942 3 6 0.000323849 -0.000064333 -0.000122111 4 1 -0.000189947 0.000157012 0.000039474 5 6 0.000003871 -0.000013289 -0.000021043 6 1 -0.000006792 -0.000006191 0.000002254 7 1 0.000008144 0.000010284 0.000005683 8 1 -0.000015564 0.000007612 0.000009416 9 14 -0.000040220 0.000001627 -0.000012545 10 6 0.000035358 0.000009913 -0.000012125 11 1 -0.000002332 0.000003822 0.000000831 12 1 -0.000006946 0.000004789 0.000009597 13 1 0.000008790 -0.000010227 -0.000001969 14 6 0.000004272 0.000010684 0.000029951 15 1 0.000003240 -0.000018994 -0.000000699 16 1 -0.000006767 -0.000000822 -0.000012042 17 1 -0.000000366 -0.000010680 -0.000010323 18 6 0.000035802 0.000014713 -0.000037427 19 6 -0.000011681 -0.000015923 -0.000007099 20 6 -0.000005798 0.000005969 0.000004791 21 6 0.000018542 0.000006518 -0.000010771 22 6 -0.000026563 -0.000015013 -0.000011720 23 6 0.000021031 0.000004805 0.000035654 24 1 -0.000000246 -0.000015663 -0.000009296 25 1 -0.000001677 -0.000000676 -0.000002633 26 1 0.000005553 0.000002656 -0.000004751 27 1 0.000004860 -0.000003030 -0.000004485 28 1 0.000007680 0.000011903 0.000017001 29 6 -0.000022332 0.000018477 -0.000044326 30 1 0.000000771 -0.000006084 0.000002522 31 1 0.000012097 0.000005137 0.000009508 32 1 -0.000007592 -0.000018322 0.000024688 33 1 -0.000009469 0.000005302 -0.000001002 34 1 0.000020449 0.000025709 -0.000012765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346942 RMS 0.000076979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209166 RMS 0.000028936 Search for a local minimum. Step number 5 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 5 DE= -2.60D-06 DEPred=-3.99D-06 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 1.6890D+00 2.4556D-01 Trust test= 6.51D-01 RLast= 8.19D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00039 0.00053 0.00123 0.00176 0.00264 Eigenvalues --- 0.00381 0.01287 0.01613 0.01964 0.02007 Eigenvalues --- 0.02068 0.02138 0.02164 0.02282 0.02379 Eigenvalues --- 0.02393 0.02422 0.02507 0.02881 0.02968 Eigenvalues --- 0.03241 0.03470 0.03935 0.04574 0.04852 Eigenvalues --- 0.04879 0.05186 0.05343 0.05416 0.06168 Eigenvalues --- 0.06839 0.06959 0.08129 0.10261 0.11343 Eigenvalues --- 0.12274 0.12812 0.13333 0.13384 0.13539 Eigenvalues --- 0.13980 0.14262 0.14650 0.14833 0.14945 Eigenvalues --- 0.15345 0.15658 0.15940 0.15963 0.16070 Eigenvalues --- 0.16247 0.16361 0.16572 0.16703 0.17122 Eigenvalues --- 0.17305 0.18619 0.19690 0.19886 0.20099 Eigenvalues --- 0.20622 0.21895 0.22004 0.23324 0.27615 Eigenvalues --- 0.31214 0.32564 0.33562 0.33786 0.33833 Eigenvalues --- 0.33861 0.33994 0.34039 0.34073 0.34203 Eigenvalues --- 0.34228 0.34387 0.34553 0.34596 0.34685 Eigenvalues --- 0.34809 0.34943 0.35103 0.35126 0.35134 Eigenvalues --- 0.35159 0.35273 0.35663 0.41514 0.41651 Eigenvalues --- 0.45511 0.45759 0.46676 0.54308 0.63819 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.40531389D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87930 0.18471 -0.13382 0.06981 Iteration 1 RMS(Cart)= 0.00675256 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 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 2.53321 -0.00001 -0.00001 -0.00004 -0.00005 2.53316 R2 2.83714 0.00000 0.00010 -0.00007 0.00003 2.83716 R3 2.06264 0.00000 -0.00002 0.00000 -0.00001 2.06263 R4 2.88061 0.00003 -0.00012 0.00007 -0.00006 2.88055 R5 2.06617 0.00000 0.00003 0.00001 0.00004 2.06622 R6 2.08839 0.00000 0.00004 -0.00001 0.00003 2.08841 R7 2.93438 0.00000 -0.00007 -0.00005 -0.00012 2.93426 R8 3.65188 -0.00004 -0.00016 -0.00010 -0.00025 3.65163 R9 2.07479 0.00000 0.00001 -0.00001 0.00000 2.07478 R10 2.06504 0.00001 0.00002 0.00005 0.00006 2.06510 R11 2.07353 0.00001 0.00000 0.00000 0.00000 2.07353 R12 3.58093 -0.00003 0.00001 -0.00004 -0.00003 3.58090 R13 3.59291 -0.00002 -0.00004 -0.00010 -0.00014 3.59277 R14 3.59606 0.00001 0.00001 0.00008 0.00008 3.59615 R15 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R16 2.06708 0.00000 0.00004 0.00001 0.00005 2.06713 R17 2.07219 0.00001 0.00000 0.00003 0.00002 2.07222 R18 2.07285 -0.00001 0.00001 -0.00005 -0.00004 2.07282 R19 2.07255 0.00000 -0.00001 -0.00002 -0.00002 2.07253 R20 2.06642 0.00001 -0.00004 0.00002 -0.00003 2.06639 R21 2.66214 -0.00001 0.00000 -0.00008 -0.00008 2.66206 R22 2.65756 0.00002 -0.00001 0.00010 0.00010 2.65765 R23 2.63659 0.00000 0.00000 0.00005 0.00004 2.63663 R24 2.05749 -0.00001 0.00001 -0.00007 -0.00007 2.05743 R25 2.63902 -0.00001 0.00000 -0.00006 -0.00006 2.63896 R26 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R27 2.63585 0.00002 0.00000 0.00007 0.00008 2.63593 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64014 -0.00003 0.00000 -0.00009 -0.00009 2.64005 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05475 0.00001 0.00000 0.00002 0.00002 2.05478 R32 2.07718 0.00000 0.00005 -0.00001 0.00003 2.07721 R33 2.07664 -0.00001 -0.00010 0.00000 -0.00010 2.07654 R34 2.05648 0.00001 0.00003 -0.00003 0.00000 2.05649 A1 2.30291 0.00003 0.00004 0.00001 0.00005 2.30296 A2 2.00730 -0.00001 -0.00010 0.00011 0.00001 2.00731 A3 1.97278 -0.00002 0.00007 -0.00011 -0.00004 1.97273 A4 2.36775 0.00009 0.00020 0.00032 0.00052 2.36827 A5 1.98143 -0.00003 -0.00005 -0.00008 -0.00013 1.98130 A6 1.93381 -0.00006 -0.00019 -0.00026 -0.00044 1.93337 A7 1.85683 -0.00002 -0.00034 -0.00015 -0.00049 1.85634 A8 1.87427 0.00003 0.00013 0.00033 0.00045 1.87473 A9 2.13374 0.00001 0.00056 0.00022 0.00078 2.13453 A10 1.85111 0.00008 0.00024 0.00025 0.00049 1.85160 A11 1.81841 -0.00006 -0.00064 -0.00035 -0.00099 1.81742 A12 1.91009 -0.00004 -0.00001 -0.00029 -0.00030 1.90979 A13 1.93013 0.00001 0.00002 0.00016 0.00018 1.93031 A14 1.95695 0.00000 0.00000 -0.00011 -0.00011 1.95685 A15 1.94254 -0.00002 -0.00007 -0.00003 -0.00011 1.94243 A16 1.88162 0.00000 -0.00001 0.00001 0.00000 1.88162 A17 1.86869 0.00001 -0.00001 0.00003 0.00002 1.86871 A18 1.88036 0.00001 0.00007 -0.00006 0.00001 1.88038 A19 1.95218 -0.00001 0.00004 0.00025 0.00029 1.95248 A20 1.95678 0.00001 0.00023 0.00021 0.00044 1.95721 A21 1.88102 -0.00002 -0.00042 -0.00032 -0.00074 1.88028 A22 1.95621 0.00000 0.00008 -0.00047 -0.00039 1.95582 A23 1.88648 0.00000 0.00009 -0.00028 -0.00019 1.88629 A24 1.82360 0.00001 -0.00005 0.00060 0.00055 1.82416 A25 1.93600 0.00000 0.00010 -0.00043 -0.00034 1.93566 A26 1.95473 0.00001 0.00004 0.00024 0.00028 1.95501 A27 1.93975 -0.00001 -0.00005 0.00023 0.00017 1.93992 A28 1.88134 -0.00001 -0.00003 -0.00006 -0.00009 1.88125 A29 1.87810 0.00001 -0.00001 0.00003 0.00002 1.87812 A30 1.87052 0.00000 -0.00005 0.00000 -0.00005 1.87047 A31 1.91307 -0.00002 -0.00008 -0.00011 -0.00019 1.91289 A32 1.92127 0.00001 -0.00003 0.00058 0.00054 1.92181 A33 2.00625 -0.00002 0.00002 -0.00058 -0.00056 2.00569 A34 1.86713 0.00001 -0.00005 0.00025 0.00019 1.86732 A35 1.88041 0.00002 0.00003 0.00009 0.00012 1.88053 A36 1.87018 0.00000 0.00010 -0.00017 -0.00006 1.87012 A37 2.10737 0.00004 -0.00009 0.00046 0.00037 2.10774 A38 2.13206 -0.00003 0.00008 -0.00042 -0.00035 2.13171 A39 2.04370 0.00000 0.00002 -0.00003 -0.00001 2.04368 A40 2.12411 0.00000 -0.00001 -0.00001 -0.00002 2.12408 A41 2.09221 0.00002 0.00000 0.00011 0.00010 2.09231 A42 2.06687 -0.00002 0.00001 -0.00009 -0.00008 2.06679 A43 2.09399 0.00000 0.00000 0.00004 0.00004 2.09402 A44 2.09354 0.00000 0.00000 -0.00004 -0.00004 2.09350 A45 2.09565 0.00000 0.00000 -0.00001 0.00000 2.09565 A46 2.08629 0.00000 0.00001 -0.00001 0.00000 2.08628 A47 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09805 A48 2.09884 0.00001 -0.00001 0.00002 0.00002 2.09885 A49 2.09558 0.00000 -0.00001 -0.00004 -0.00004 2.09554 A50 2.09560 0.00001 0.00000 0.00003 0.00002 2.09563 A51 2.09201 0.00000 0.00001 0.00001 0.00002 2.09202 A52 2.12271 0.00001 -0.00001 0.00005 0.00004 2.12275 A53 2.09116 -0.00001 -0.00002 -0.00006 -0.00008 2.09108 A54 2.06932 0.00000 0.00003 0.00001 0.00004 2.06935 A55 1.92528 0.00000 0.00031 0.00006 0.00037 1.92565 A56 1.93149 -0.00001 -0.00018 -0.00011 -0.00030 1.93119 A57 1.98594 0.00000 -0.00006 -0.00007 -0.00013 1.98581 A58 1.85511 0.00001 0.00008 0.00004 0.00012 1.85523 A59 1.87770 0.00002 -0.00002 0.00016 0.00014 1.87784 A60 1.88277 -0.00001 -0.00012 -0.00007 -0.00020 1.88258 D1 -0.00143 -0.00007 -0.00170 -0.00168 -0.00338 -0.00481 D2 -3.11910 0.00006 -0.00011 -0.00021 -0.00033 -3.11942 D3 3.11709 -0.00007 -0.00159 -0.00090 -0.00249 3.11460 D4 -0.00057 0.00006 0.00000 0.00056 0.00056 -0.00001 D5 2.06901 0.00000 -0.00888 0.00295 -0.00593 2.06309 D6 -2.16621 0.00000 -0.00870 0.00298 -0.00572 -2.17194 D7 -0.04299 -0.00002 -0.00904 0.00275 -0.00629 -0.04928 D8 -1.04986 0.00000 -0.00899 0.00219 -0.00680 -1.05666 D9 0.99810 0.00000 -0.00881 0.00221 -0.00660 0.99150 D10 3.12132 -0.00002 -0.00915 0.00198 -0.00717 3.11415 D11 -1.65807 0.00021 0.00000 0.00000 0.00000 -1.65806 D12 2.64904 0.00011 -0.00018 -0.00036 -0.00054 2.64850 D13 0.42217 0.00012 -0.00079 -0.00046 -0.00125 0.42091 D14 1.46006 0.00008 -0.00156 -0.00143 -0.00299 1.45707 D15 -0.51602 -0.00002 -0.00173 -0.00179 -0.00353 -0.51954 D16 -2.74289 0.00000 -0.00235 -0.00190 -0.00424 -2.74713 D17 0.87770 0.00000 -0.00013 -0.00143 -0.00156 0.87615 D18 2.97835 0.00001 -0.00013 -0.00137 -0.00150 2.97685 D19 -1.19714 0.00000 -0.00008 -0.00155 -0.00163 -1.19877 D20 -1.10224 -0.00003 0.00008 -0.00151 -0.00143 -1.10367 D21 0.99840 -0.00002 0.00008 -0.00146 -0.00137 0.99703 D22 3.10611 -0.00003 0.00013 -0.00164 -0.00151 3.10460 D23 -3.05427 0.00001 0.00071 -0.00110 -0.00040 -3.05467 D24 -0.95363 0.00002 0.00071 -0.00104 -0.00034 -0.95397 D25 1.15407 0.00001 0.00075 -0.00122 -0.00047 1.15360 D26 0.78245 0.00004 0.00429 0.00071 0.00500 0.78745 D27 -1.43206 0.00004 0.00397 0.00097 0.00493 -1.42713 D28 2.85371 0.00003 0.00415 0.00032 0.00447 2.85818 D29 2.88109 -0.00003 0.00364 0.00034 0.00398 2.88507 D30 0.66657 -0.00003 0.00331 0.00060 0.00391 0.67048 D31 -1.33084 -0.00003 0.00350 -0.00005 0.00345 -1.32739 D32 -1.42868 0.00003 0.00360 0.00033 0.00393 -1.42475 D33 2.63999 0.00003 0.00328 0.00059 0.00386 2.64385 D34 0.64258 0.00002 0.00346 -0.00006 0.00340 0.64598 D35 3.03955 -0.00001 0.00144 -0.00598 -0.00454 3.03501 D36 -1.14078 -0.00001 0.00149 -0.00619 -0.00470 -1.14548 D37 0.95086 -0.00001 0.00142 -0.00588 -0.00446 0.94640 D38 -1.02881 0.00000 0.00184 -0.00587 -0.00403 -1.03284 D39 1.07404 0.00000 0.00189 -0.00608 -0.00419 1.06985 D40 -3.11750 0.00000 0.00182 -0.00577 -0.00395 -3.12145 D41 0.97154 0.00001 0.00188 -0.00557 -0.00369 0.96785 D42 3.07439 0.00001 0.00193 -0.00578 -0.00385 3.07054 D43 -1.11715 0.00001 0.00186 -0.00546 -0.00361 -1.12076 D44 -3.13685 0.00000 0.00088 0.00097 0.00185 -3.13500 D45 -1.08771 0.00001 0.00075 0.00155 0.00230 -1.08541 D46 1.02575 0.00000 0.00088 0.00136 0.00223 1.02798 D47 0.93399 0.00000 0.00058 0.00084 0.00142 0.93541 D48 2.98313 0.00001 0.00045 0.00141 0.00186 2.98499 D49 -1.18660 0.00000 0.00058 0.00122 0.00180 -1.18480 D50 -1.10453 -0.00001 0.00046 0.00105 0.00151 -1.10301 D51 0.94461 0.00000 0.00034 0.00162 0.00196 0.94657 D52 3.05807 0.00000 0.00046 0.00143 0.00189 3.05996 D53 1.18672 0.00002 -0.00136 0.00884 0.00749 1.19421 D54 -1.96703 0.00002 -0.00145 0.00961 0.00816 -1.95887 D55 -2.98362 0.00001 -0.00151 0.00881 0.00731 -2.97631 D56 0.14582 0.00000 -0.00160 0.00958 0.00798 0.15380 D57 -0.89746 0.00001 -0.00140 0.00845 0.00705 -0.89041 D58 2.23197 0.00000 -0.00149 0.00922 0.00773 2.23970 D59 3.13387 0.00000 -0.00010 0.00077 0.00066 3.13453 D60 -0.00916 0.00000 -0.00008 0.00110 0.00103 -0.00813 D61 0.00384 0.00000 -0.00001 0.00004 0.00002 0.00386 D62 -3.13919 0.00001 0.00001 0.00038 0.00039 -3.13880 D63 -3.13013 0.00000 0.00012 -0.00082 -0.00070 -3.13082 D64 0.00869 0.00001 0.00013 -0.00073 -0.00060 0.00809 D65 -0.00027 0.00000 0.00003 -0.00007 -0.00004 -0.00032 D66 3.13854 0.00000 0.00004 0.00002 0.00006 3.13860 D67 -0.00488 0.00000 0.00000 0.00002 0.00002 -0.00486 D68 3.14033 0.00000 0.00000 0.00004 0.00005 3.14038 D69 3.13813 0.00000 -0.00002 -0.00031 -0.00034 3.13779 D70 0.00015 -0.00001 -0.00002 -0.00029 -0.00031 -0.00016 D71 0.00222 0.00000 0.00000 -0.00004 -0.00005 0.00218 D72 -3.13822 0.00000 0.00002 0.00001 0.00003 -3.13820 D73 3.14020 0.00000 0.00000 -0.00007 -0.00007 3.14013 D74 -0.00025 0.00000 0.00002 -0.00001 0.00000 -0.00025 D75 0.00126 0.00000 0.00001 0.00001 0.00003 0.00129 D76 -3.14015 0.00000 0.00001 0.00008 0.00008 -3.14007 D77 -3.14147 0.00000 0.00000 -0.00004 -0.00005 -3.14152 D78 0.00029 0.00000 -0.00001 0.00002 0.00001 0.00030 D79 -0.00225 0.00000 -0.00003 0.00004 0.00002 -0.00223 D80 -3.14110 -0.00001 -0.00004 -0.00004 -0.00008 -3.14118 D81 3.13917 0.00000 -0.00002 -0.00002 -0.00004 3.13913 D82 0.00032 -0.00001 -0.00003 -0.00011 -0.00014 0.00019 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.025686 0.001800 NO RMS Displacement 0.006754 0.001200 NO Predicted change in Energy=-7.803566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097703 -0.069212 -0.015196 2 6 0 1.330724 -0.211916 0.490977 3 6 0 2.126931 0.430136 1.621188 4 1 0 2.721675 1.240406 1.161754 5 6 0 3.150944 -0.622885 2.124735 6 1 0 3.710763 -1.050723 1.282712 7 1 0 3.873698 -0.193052 2.822656 8 1 0 2.648895 -1.455210 2.633824 9 14 0 1.273501 1.272369 3.136546 10 6 0 -0.141005 0.216987 3.826547 11 1 0 -0.542707 0.655250 4.747901 12 1 0 -0.966040 0.121185 3.114712 13 1 0 0.201461 -0.797405 4.063591 14 6 0 0.716127 3.048305 2.749264 15 1 0 0.244863 3.487875 3.636873 16 1 0 1.585050 3.671654 2.505886 17 1 0 0.011276 3.139054 1.918203 18 6 0 2.583087 1.470706 4.502948 19 6 0 3.656579 2.369478 4.347174 20 6 0 4.622908 2.536478 5.339663 21 6 0 4.536964 1.806595 6.527113 22 6 0 3.482653 0.911680 6.709388 23 6 0 2.522222 0.748311 5.708069 24 1 0 1.710580 0.044503 5.875998 25 1 0 3.406480 0.339953 7.631156 26 1 0 5.286040 1.936096 7.304182 27 1 0 5.440331 3.237478 5.188944 28 1 0 3.746323 2.954000 3.433040 29 6 0 -1.044513 0.828987 0.362522 30 1 0 -1.295852 1.498731 -0.472071 31 1 0 -1.949023 0.239928 0.568331 32 1 0 -0.844992 1.449756 1.233794 33 1 0 -0.125318 -0.705634 -0.873444 34 1 0 1.936258 -0.953219 -0.037520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340491 0.000000 3 C 2.654218 1.524321 0.000000 4 H 3.159991 2.119888 1.105141 0.000000 5 C 3.769368 2.480173 1.552744 2.140901 0.000000 6 H 3.962591 2.644811 2.194546 2.498439 1.097928 7 H 4.725133 3.450188 2.209770 2.478014 1.092805 8 H 3.930252 2.806269 2.202819 3.072236 1.097265 9 Si 3.621577 3.034042 1.932358 2.449089 2.853163 10 C 3.859777 3.670963 3.170580 4.042703 3.799799 11 H 4.860254 4.731080 4.117521 4.884573 4.707195 12 H 3.311212 3.502865 3.448556 4.320410 4.299215 13 H 4.144579 3.792308 3.343595 4.350266 3.533988 14 C 4.212316 4.013307 3.180838 3.132238 4.449270 15 H 5.100210 4.976365 4.117637 4.160761 5.256445 16 H 4.749962 4.382540 3.403493 3.001596 4.586978 17 H 3.746795 3.873876 3.449993 3.394605 4.904320 18 C 5.381645 4.527199 3.097645 3.351988 3.218926 19 C 6.135396 5.190708 3.678569 3.506530 3.761534 20 C 7.479413 6.473167 4.949104 4.769634 4.741731 21 C 8.125731 7.126661 5.636577 5.692356 5.215780 22 C 7.592106 6.675470 5.287688 5.609224 4.846026 23 C 6.269163 5.436888 4.118263 4.577218 3.887899 24 H 6.109049 5.404488 4.292490 4.967554 4.073332 25 H 8.341590 7.456237 6.145331 6.567567 5.595805 26 H 9.193117 8.165674 6.674152 6.692486 6.159034 27 H 8.158490 7.131485 5.620380 5.253347 5.434434 28 H 5.860254 4.951149 3.503587 3.024078 3.854899 29 C 1.501363 2.596484 3.435314 3.871978 4.776524 30 H 2.146899 3.279127 4.151996 4.344725 5.569438 31 H 2.150618 3.311629 4.214035 4.813370 5.401528 32 H 2.180806 2.836665 3.165758 3.573532 4.588803 33 H 1.091494 2.055593 3.547646 4.004307 4.441825 34 H 2.040160 1.093395 2.168257 2.620521 2.501984 6 7 8 9 10 6 H 0.000000 7 H 1.770191 0.000000 8 H 1.765411 1.768853 0.000000 9 Si 3.843658 3.001168 3.095824 0.000000 10 C 4.786889 4.158578 3.464444 1.894929 0.000000 11 H 5.745423 4.891913 4.371463 2.505177 1.096509 12 H 5.157720 4.858714 3.972912 2.518183 1.093878 13 H 4.484714 3.923071 2.909789 2.508514 1.096570 14 C 5.284000 4.525708 4.902098 1.901211 3.148265 15 H 6.176845 5.232649 5.587448 2.493370 3.299027 16 H 5.321246 4.502689 5.237640 2.500273 4.081438 17 H 5.625325 5.180663 5.345691 2.561657 3.493342 18 C 4.242544 2.693910 3.472598 1.902999 3.074086 19 C 4.592564 2.989625 4.310364 2.889348 4.396125 20 C 5.491710 3.787740 5.210745 4.203596 5.510392 21 C 6.029148 4.261633 5.418660 4.736194 5.630568 22 C 5.775109 4.059561 4.786183 4.216118 4.682336 23 C 4.922697 3.322388 3.784513 2.906316 3.303817 24 H 5.128209 3.749454 3.693409 3.033692 2.767376 25 H 6.506098 4.860459 5.363756 5.061671 5.203347 26 H 6.903673 5.158688 6.345687 5.823246 6.670990 27 H 6.052993 4.452213 6.028439 5.043458 6.490825 28 H 4.545655 3.208229 4.613484 3.005103 4.770472 29 C 5.195451 5.593355 4.900779 3.642113 3.631851 30 H 5.886014 6.359370 5.825236 4.435643 4.631916 31 H 5.848872 6.258876 5.317951 4.248097 3.726316 32 H 5.197084 5.243027 4.754593 2.853059 2.955957 33 H 4.414024 5.469554 4.534208 4.684998 4.789717 34 H 2.213907 3.537249 2.809968 3.932834 4.540420 11 12 13 14 15 11 H 0.000000 12 H 1.769673 0.000000 13 H 1.769823 1.762736 0.000000 14 C 3.362428 3.395772 4.096562 0.000000 15 H 3.142994 3.615736 4.306692 1.096887 0.000000 16 H 4.318874 4.414132 4.930847 1.096734 1.763238 17 H 3.805702 3.390326 4.487156 1.093487 1.769199 18 C 3.239684 4.042858 3.318057 3.008283 3.207234 19 C 4.553369 5.286056 4.695467 3.414730 3.659938 20 C 5.529265 6.482313 5.682633 4.715408 4.792904 21 C 5.504021 6.690899 5.625508 5.514778 5.440801 22 C 4.485166 5.773859 4.548344 5.282179 5.153680 23 C 3.213156 4.391669 3.237202 4.160106 4.120853 24 H 2.592859 3.846410 2.504210 4.448396 4.361058 25 H 4.899862 6.290075 4.928818 6.197260 5.988283 26 H 6.492260 7.741709 6.620151 6.547396 6.424223 27 H 6.531399 7.419927 6.707642 5.320332 5.428123 28 H 5.040723 5.507498 5.199681 3.107818 3.547787 29 C 4.417414 2.842832 4.230310 3.704290 4.410618 30 H 5.341047 3.856348 5.299662 4.101979 4.818082 31 H 4.429337 2.732108 4.232905 4.443701 4.977776 32 H 3.615462 2.305994 3.761987 2.699834 3.334142 33 H 5.798770 4.158825 4.948689 5.284326 6.169726 34 H 5.624295 4.417493 4.455660 5.026637 6.007104 16 17 18 19 20 16 H 0.000000 17 H 1.762328 0.000000 18 C 3.135045 4.009801 0.000000 19 C 3.062227 4.447514 1.408703 0.000000 20 C 4.306680 5.773788 2.448843 1.395247 0.000000 21 C 5.325646 6.595403 2.833320 2.417447 1.396478 22 C 5.374736 6.321954 2.447470 2.781274 2.411699 23 C 4.436012 5.136496 1.406370 2.401455 2.783190 24 H 4.952741 5.303586 2.163467 3.395545 3.870303 25 H 6.378576 7.211117 3.426699 3.868600 3.399317 26 H 6.303422 7.634069 3.920390 3.403948 2.158596 27 H 4.717044 6.338934 3.428691 2.154941 1.087336 28 H 2.458809 4.034793 2.167484 1.088743 2.139612 29 C 4.425988 2.978463 5.542058 6.352231 7.733506 30 H 4.678613 3.180039 6.308546 6.964904 8.359717 31 H 5.293444 3.750981 6.126667 7.087836 8.439789 32 H 3.529895 2.013787 4.737038 5.550060 6.923659 33 H 5.788427 4.753270 6.401367 7.142402 8.465201 34 H 5.289775 4.927181 5.187451 5.764144 6.950551 21 22 23 24 25 21 C 0.000000 22 C 1.394872 0.000000 23 C 2.418674 1.397053 0.000000 24 H 3.393724 2.141677 1.087340 0.000000 25 H 2.155910 1.087350 2.155674 2.458444 0.000000 26 H 1.087071 2.157641 3.405452 4.289726 2.487435 27 H 2.157358 3.399057 3.870505 4.957638 4.300767 28 H 3.393367 3.869761 3.396947 4.310159 4.957108 29 C 8.373218 7.796460 6.426740 6.213242 8.537186 30 H 9.116199 8.645929 7.303078 7.172962 9.440178 31 H 8.945924 8.225992 6.831354 6.449978 8.864249 32 H 7.557248 7.000012 5.643518 5.482312 7.760987 33 H 9.100352 8.551754 7.241529 7.034784 9.267959 34 H 7.581203 7.168679 6.020826 6.001339 7.914697 26 27 28 29 30 26 H 0.000000 27 H 2.488298 0.000000 28 H 4.288659 2.456262 0.000000 29 C 9.459823 8.434951 6.074197 0.000000 30 H 10.197190 8.969197 6.541500 1.099214 0.000000 31 H 10.029697 9.216178 6.928905 1.098857 1.758879 32 H 8.641510 7.638354 5.308447 1.088245 1.765119 33 H 10.155545 9.125631 6.850426 2.174303 2.527939 34 H 8.571451 7.560185 5.530595 3.495897 4.080126 31 32 33 34 31 H 0.000000 32 H 1.767883 0.000000 33 H 2.509721 3.099046 0.000000 34 H 4.109266 3.889200 2.238340 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2153055 0.3347028 0.3204427 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3626369740 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000180 -0.000603 0.000364 Rot= 1.000000 0.000031 -0.000054 -0.000065 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) = -796.927010357 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 0.000071831 0.000163547 -0.000126072 2 6 -0.000156081 -0.000233543 0.000223371 3 6 0.000202574 -0.000029486 -0.000085103 4 1 -0.000143234 0.000108634 0.000024211 5 6 0.000011899 -0.000002785 -0.000016839 6 1 -0.000009496 -0.000003950 -0.000002530 7 1 -0.000002812 0.000006603 -0.000004935 8 1 -0.000008214 -0.000002885 0.000001327 9 14 -0.000003222 0.000016124 -0.000010060 10 6 0.000017202 -0.000002188 -0.000001818 11 1 -0.000003608 -0.000001509 0.000001303 12 1 -0.000002149 -0.000002347 -0.000010351 13 1 0.000002616 -0.000000922 0.000000002 14 6 0.000007688 -0.000007255 0.000016351 15 1 -0.000000457 -0.000001862 0.000000451 16 1 -0.000006984 0.000001246 -0.000004223 17 1 0.000007386 0.000010162 0.000004980 18 6 0.000011595 0.000006368 -0.000012639 19 6 -0.000011494 -0.000008406 -0.000006862 20 6 -0.000000515 0.000003062 0.000003165 21 6 0.000010282 0.000001839 -0.000004561 22 6 -0.000007176 -0.000008326 -0.000007270 23 6 0.000013211 0.000005797 0.000019833 24 1 0.000001039 -0.000007907 -0.000002489 25 1 0.000000518 -0.000000868 -0.000001763 26 1 0.000003912 0.000000294 -0.000003148 27 1 0.000003623 -0.000002871 -0.000003229 28 1 0.000009138 0.000002247 0.000006313 29 6 0.000000729 0.000009258 -0.000002030 30 1 -0.000002816 -0.000004479 0.000002154 31 1 0.000000243 -0.000004841 0.000005506 32 1 -0.000017511 -0.000010746 -0.000001429 33 1 -0.000003120 -0.000000925 -0.000001261 34 1 0.000003402 0.000002920 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233543 RMS 0.000050798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129812 RMS 0.000018903 Search for a local minimum. Step number 6 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 5 6 DE= -7.75D-07 DEPred=-7.80D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.19D-02 DXMaxT set to 1.00D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00045 0.00054 0.00127 0.00170 0.00261 Eigenvalues --- 0.00375 0.01284 0.01616 0.01986 0.02023 Eigenvalues --- 0.02066 0.02138 0.02164 0.02262 0.02333 Eigenvalues --- 0.02380 0.02402 0.02503 0.02899 0.02977 Eigenvalues --- 0.03355 0.03458 0.03928 0.04579 0.04849 Eigenvalues --- 0.04885 0.05216 0.05340 0.05433 0.06185 Eigenvalues --- 0.06840 0.06976 0.08169 0.10428 0.11358 Eigenvalues --- 0.12278 0.12834 0.13290 0.13375 0.13634 Eigenvalues --- 0.13967 0.14152 0.14649 0.14847 0.14953 Eigenvalues --- 0.15349 0.15642 0.15938 0.15957 0.16067 Eigenvalues --- 0.16248 0.16454 0.16509 0.16755 0.17072 Eigenvalues --- 0.17398 0.18626 0.19563 0.19875 0.20095 Eigenvalues --- 0.21137 0.21892 0.22019 0.23343 0.27631 Eigenvalues --- 0.31318 0.32571 0.33567 0.33784 0.33835 Eigenvalues --- 0.33874 0.33995 0.34043 0.34070 0.34156 Eigenvalues --- 0.34236 0.34390 0.34554 0.34600 0.34714 Eigenvalues --- 0.34822 0.34941 0.35093 0.35126 0.35133 Eigenvalues --- 0.35159 0.35273 0.35647 0.41510 0.41651 Eigenvalues --- 0.45512 0.45757 0.46662 0.53233 0.63239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.06240424D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89949 0.12055 -0.03140 -0.01062 0.02197 Iteration 1 RMS(Cart)= 0.00086158 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000024 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 2.53316 0.00001 0.00000 -0.00001 -0.00001 2.53315 R2 2.83716 0.00000 0.00000 0.00002 0.00002 2.83718 R3 2.06263 0.00000 0.00000 0.00001 0.00001 2.06264 R4 2.88055 0.00001 -0.00001 0.00009 0.00009 2.88064 R5 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R6 2.08841 -0.00001 0.00000 -0.00004 -0.00004 2.08838 R7 2.93426 -0.00001 0.00000 0.00002 0.00002 2.93428 R8 3.65163 -0.00002 -0.00002 -0.00014 -0.00016 3.65147 R9 2.07478 0.00000 0.00000 -0.00002 -0.00002 2.07477 R10 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 R11 2.07353 0.00001 0.00000 0.00002 0.00002 2.07355 R12 3.58090 -0.00001 -0.00001 -0.00007 -0.00008 3.58082 R13 3.59277 0.00000 0.00003 -0.00006 -0.00004 3.59273 R14 3.59615 0.00001 -0.00001 0.00006 0.00004 3.59619 R15 2.07210 0.00000 0.00000 -0.00001 0.00000 2.07210 R16 2.06713 0.00001 0.00000 0.00001 0.00001 2.06714 R17 2.07222 0.00000 0.00000 0.00001 0.00000 2.07222 R18 2.07282 0.00000 0.00000 -0.00002 -0.00001 2.07280 R19 2.07253 0.00000 0.00000 -0.00001 -0.00001 2.07251 R20 2.06639 -0.00001 0.00000 0.00001 0.00001 2.06640 R21 2.66206 0.00000 0.00001 -0.00003 -0.00002 2.66204 R22 2.65765 0.00001 -0.00001 0.00005 0.00004 2.65770 R23 2.63663 0.00000 0.00000 0.00001 0.00001 2.63664 R24 2.05743 0.00000 0.00001 -0.00002 -0.00001 2.05742 R25 2.63896 0.00000 0.00001 -0.00001 -0.00001 2.63895 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63593 0.00001 0.00000 0.00002 0.00002 2.63594 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64005 -0.00001 0.00001 -0.00004 -0.00003 2.64002 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05478 0.00001 0.00000 0.00001 0.00001 2.05478 R32 2.07721 0.00000 0.00000 -0.00001 -0.00001 2.07720 R33 2.07654 0.00000 0.00000 -0.00001 -0.00001 2.07653 R34 2.05649 -0.00001 -0.00001 0.00001 0.00000 2.05648 A1 2.30296 0.00005 0.00012 0.00009 0.00021 2.30317 A2 2.00731 -0.00003 -0.00006 -0.00003 -0.00008 2.00723 A3 1.97273 -0.00002 -0.00006 -0.00006 -0.00012 1.97261 A4 2.36827 0.00006 0.00008 0.00005 0.00013 2.36840 A5 1.98130 -0.00002 -0.00006 0.00001 -0.00004 1.98126 A6 1.93337 -0.00003 -0.00003 -0.00007 -0.00010 1.93327 A7 1.85634 0.00000 0.00002 -0.00012 -0.00010 1.85625 A8 1.87473 -0.00002 -0.00005 -0.00002 -0.00007 1.87466 A9 2.13453 0.00001 -0.00001 -0.00015 -0.00016 2.13436 A10 1.85160 0.00006 0.00005 -0.00006 -0.00001 1.85159 A11 1.81742 -0.00005 0.00006 0.00034 0.00040 1.81782 A12 1.90979 0.00001 -0.00006 0.00003 -0.00003 1.90975 A13 1.93031 0.00000 0.00000 0.00001 0.00001 1.93032 A14 1.95685 -0.00001 0.00001 -0.00009 -0.00008 1.95677 A15 1.94243 -0.00001 -0.00002 -0.00002 -0.00003 1.94239 A16 1.88162 0.00001 -0.00001 0.00009 0.00008 1.88170 A17 1.86871 0.00000 -0.00001 0.00002 0.00001 1.86872 A18 1.88038 0.00001 0.00001 0.00000 0.00002 1.88039 A19 1.95248 -0.00003 -0.00010 -0.00047 -0.00057 1.95190 A20 1.95721 0.00002 0.00003 0.00010 0.00013 1.95735 A21 1.88028 0.00001 0.00003 0.00018 0.00021 1.88050 A22 1.95582 0.00001 0.00008 0.00008 0.00016 1.95599 A23 1.88629 0.00001 0.00009 -0.00003 0.00007 1.88636 A24 1.82416 -0.00001 -0.00014 0.00018 0.00005 1.82420 A25 1.93566 0.00001 0.00007 0.00020 0.00027 1.93593 A26 1.95501 -0.00001 -0.00005 -0.00002 -0.00007 1.95494 A27 1.93992 0.00000 -0.00003 -0.00019 -0.00022 1.93970 A28 1.88125 0.00000 0.00001 0.00003 0.00005 1.88130 A29 1.87812 0.00000 0.00000 0.00003 0.00003 1.87815 A30 1.87047 0.00000 0.00000 -0.00005 -0.00005 1.87042 A31 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A32 1.92181 0.00000 -0.00010 0.00013 0.00003 1.92184 A33 2.00569 0.00001 0.00013 -0.00018 -0.00006 2.00563 A34 1.86732 0.00000 -0.00003 0.00008 0.00005 1.86737 A35 1.88053 0.00000 -0.00001 0.00004 0.00003 1.88056 A36 1.87012 -0.00001 0.00000 -0.00005 -0.00005 1.87007 A37 2.10774 0.00002 -0.00006 0.00019 0.00014 2.10788 A38 2.13171 -0.00001 0.00005 -0.00016 -0.00012 2.13159 A39 2.04368 -0.00001 0.00001 -0.00003 -0.00002 2.04366 A40 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A41 2.09231 0.00001 0.00000 0.00008 0.00007 2.09239 A42 2.06679 -0.00001 0.00001 -0.00008 -0.00007 2.06672 A43 2.09402 0.00000 0.00000 0.00002 0.00002 2.09405 A44 2.09350 0.00000 0.00000 -0.00001 -0.00001 2.09350 A45 2.09565 0.00000 0.00000 -0.00002 -0.00001 2.09564 A46 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08627 A47 2.09805 0.00000 0.00000 -0.00001 -0.00001 2.09803 A48 2.09885 0.00000 0.00000 0.00002 0.00002 2.09888 A49 2.09554 0.00000 0.00000 -0.00002 -0.00001 2.09552 A50 2.09563 0.00000 0.00000 0.00002 0.00002 2.09565 A51 2.09202 0.00000 0.00000 -0.00001 -0.00001 2.09202 A52 2.12275 0.00001 -0.00001 0.00003 0.00003 2.12278 A53 2.09108 0.00000 0.00000 -0.00001 -0.00001 2.09107 A54 2.06935 0.00000 0.00000 -0.00002 -0.00002 2.06933 A55 1.92565 0.00000 -0.00006 0.00003 -0.00003 1.92562 A56 1.93119 -0.00001 0.00000 -0.00012 -0.00012 1.93107 A57 1.98581 0.00002 0.00008 0.00005 0.00013 1.98594 A58 1.85523 0.00000 0.00000 0.00002 0.00002 1.85525 A59 1.87784 0.00000 -0.00003 0.00008 0.00005 1.87789 A60 1.88258 -0.00001 0.00001 -0.00006 -0.00005 1.88253 D1 -0.00481 -0.00005 0.00010 -0.00034 -0.00024 -0.00505 D2 -3.11942 0.00003 0.00013 -0.00006 0.00007 -3.11935 D3 3.11460 -0.00004 0.00004 -0.00019 -0.00015 3.11445 D4 -0.00001 0.00003 0.00006 0.00010 0.00016 0.00015 D5 2.06309 0.00001 -0.00006 0.00011 0.00005 2.06314 D6 -2.17194 0.00000 -0.00010 0.00008 -0.00002 -2.17196 D7 -0.04928 0.00000 -0.00003 -0.00006 -0.00009 -0.04937 D8 -1.05666 0.00000 0.00001 -0.00005 -0.00004 -1.05670 D9 0.99150 0.00000 -0.00003 -0.00008 -0.00011 0.99139 D10 3.11415 -0.00001 0.00004 -0.00021 -0.00017 3.11398 D11 -1.65806 0.00013 0.00000 0.00000 0.00000 -1.65806 D12 2.64850 0.00007 -0.00005 0.00013 0.00008 2.64859 D13 0.42091 0.00007 0.00009 0.00026 0.00035 0.42126 D14 1.45707 0.00006 -0.00003 -0.00028 -0.00030 1.45677 D15 -0.51954 0.00000 -0.00008 -0.00014 -0.00022 -0.51976 D16 -2.74713 0.00000 0.00006 -0.00002 0.00004 -2.74709 D17 0.87615 0.00000 0.00021 -0.00112 -0.00091 0.87524 D18 2.97685 0.00000 0.00021 -0.00106 -0.00085 2.97600 D19 -1.19877 0.00000 0.00023 -0.00113 -0.00090 -1.19967 D20 -1.10367 -0.00002 0.00018 -0.00094 -0.00076 -1.10443 D21 0.99703 -0.00002 0.00018 -0.00089 -0.00071 0.99633 D22 3.10460 -0.00002 0.00020 -0.00096 -0.00076 3.10384 D23 -3.05467 0.00001 0.00011 -0.00132 -0.00121 -3.05588 D24 -0.95397 0.00001 0.00012 -0.00126 -0.00115 -0.95512 D25 1.15360 0.00001 0.00013 -0.00133 -0.00120 1.15240 D26 0.78745 0.00000 0.00006 -0.00029 -0.00024 0.78721 D27 -1.42713 0.00000 0.00000 -0.00011 -0.00010 -1.42723 D28 2.85818 0.00000 0.00013 -0.00049 -0.00036 2.85783 D29 2.88507 -0.00003 0.00013 -0.00026 -0.00012 2.88494 D30 0.67048 -0.00004 0.00008 -0.00007 0.00001 0.67049 D31 -1.32739 -0.00003 0.00021 -0.00045 -0.00024 -1.32763 D32 -1.42475 0.00001 0.00020 -0.00015 0.00005 -1.42470 D33 2.64385 0.00001 0.00014 0.00004 0.00018 2.64403 D34 0.64598 0.00001 0.00027 -0.00034 -0.00007 0.64591 D35 3.03501 0.00000 0.00087 0.00090 0.00177 3.03678 D36 -1.14548 0.00000 0.00090 0.00106 0.00196 -1.14352 D37 0.94640 0.00000 0.00085 0.00085 0.00170 0.94810 D38 -1.03284 0.00001 0.00089 0.00072 0.00162 -1.03123 D39 1.06985 0.00001 0.00093 0.00089 0.00181 1.07166 D40 -3.12145 0.00000 0.00087 0.00067 0.00155 -3.11990 D41 0.96785 0.00000 0.00083 0.00097 0.00180 0.96965 D42 3.07054 0.00000 0.00086 0.00113 0.00199 3.07253 D43 -1.12076 0.00000 0.00081 0.00092 0.00173 -1.11903 D44 -3.13500 -0.00001 -0.00023 -0.00076 -0.00099 -3.13598 D45 -1.08541 -0.00001 -0.00032 -0.00059 -0.00091 -1.08632 D46 1.02798 -0.00001 -0.00030 -0.00069 -0.00099 1.02699 D47 0.93541 0.00001 -0.00018 -0.00028 -0.00046 0.93495 D48 2.98499 0.00001 -0.00028 -0.00010 -0.00038 2.98461 D49 -1.18480 0.00001 -0.00026 -0.00020 -0.00046 -1.18526 D50 -1.10301 0.00000 -0.00025 -0.00039 -0.00064 -1.10366 D51 0.94657 0.00000 -0.00035 -0.00022 -0.00057 0.94600 D52 3.05996 0.00000 -0.00033 -0.00032 -0.00065 3.05931 D53 1.19421 0.00001 -0.00115 0.00086 -0.00029 1.19392 D54 -1.95887 0.00001 -0.00128 0.00078 -0.00050 -1.95937 D55 -2.97631 -0.00001 -0.00121 0.00039 -0.00082 -2.97713 D56 0.15380 -0.00001 -0.00134 0.00031 -0.00103 0.15277 D57 -0.89041 0.00000 -0.00114 0.00057 -0.00057 -0.89098 D58 2.23970 0.00000 -0.00127 0.00049 -0.00078 2.23892 D59 3.13453 0.00000 -0.00013 -0.00006 -0.00019 3.13435 D60 -0.00813 0.00000 -0.00015 -0.00001 -0.00016 -0.00829 D61 0.00386 0.00000 0.00000 0.00002 0.00002 0.00388 D62 -3.13880 0.00000 -0.00003 0.00007 0.00004 -3.13876 D63 -3.13082 0.00000 0.00014 0.00006 0.00020 -3.13062 D64 0.00809 0.00000 0.00012 0.00016 0.00028 0.00837 D65 -0.00032 0.00000 0.00001 -0.00002 0.00000 -0.00032 D66 3.13860 0.00000 -0.00001 0.00008 0.00008 3.13867 D67 -0.00486 0.00000 -0.00001 0.00000 -0.00001 -0.00486 D68 3.14038 0.00000 0.00000 -0.00006 -0.00006 3.14031 D69 3.13779 0.00000 0.00002 -0.00005 -0.00003 3.13775 D70 -0.00016 0.00000 0.00002 -0.00011 -0.00009 -0.00025 D71 0.00218 0.00000 0.00001 -0.00002 -0.00002 0.00216 D72 -3.13820 0.00000 0.00001 0.00001 0.00001 -3.13818 D73 3.14013 0.00000 0.00000 0.00004 0.00004 3.14016 D74 -0.00025 0.00000 0.00000 0.00007 0.00007 -0.00018 D75 0.00129 0.00000 0.00000 0.00003 0.00003 0.00132 D76 -3.14007 0.00000 0.00000 0.00005 0.00005 -3.14002 D77 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D78 0.00030 0.00000 0.00000 0.00002 0.00002 0.00032 D79 -0.00223 0.00000 -0.00001 -0.00001 -0.00002 -0.00225 D80 -3.14118 0.00000 0.00001 -0.00010 -0.00010 -3.14128 D81 3.13913 0.00000 -0.00001 -0.00003 -0.00004 3.13909 D82 0.00019 0.00000 0.00001 -0.00013 -0.00012 0.00007 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003801 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-8.989690D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097214 -0.069149 -0.014867 2 6 0 1.330309 -0.211829 0.491116 3 6 0 2.126986 0.430392 1.620963 4 1 0 2.721707 1.240382 1.161054 5 6 0 3.150988 -0.622731 2.124353 6 1 0 3.709798 -1.051493 1.282140 7 1 0 3.874544 -0.192637 2.821287 8 1 0 2.648993 -1.454416 2.634565 9 14 0 1.273909 1.272600 3.136427 10 6 0 -0.140294 0.216542 3.825897 11 1 0 -0.543582 0.655062 4.746433 12 1 0 -0.964361 0.119174 3.113147 13 1 0 0.203096 -0.797266 4.064113 14 6 0 0.716250 3.048492 2.749446 15 1 0 0.244292 3.487593 3.636910 16 1 0 1.585105 3.672195 2.506769 17 1 0 0.011900 3.139272 1.917960 18 6 0 2.583442 1.470835 4.502925 19 6 0 3.657249 2.369233 4.347258 20 6 0 4.623324 2.536181 5.340008 21 6 0 4.536809 1.806639 6.527620 22 6 0 3.482150 0.912105 6.709818 23 6 0 2.521999 0.748776 5.708246 24 1 0 1.710131 0.045200 5.876085 25 1 0 3.405476 0.340665 7.631722 26 1 0 5.285695 1.936136 7.304873 27 1 0 5.441040 3.236851 5.189338 28 1 0 3.747504 2.953551 3.433050 29 6 0 -1.045102 0.828993 0.362726 30 1 0 -1.296536 1.498517 -0.472006 31 1 0 -1.949478 0.239756 0.568600 32 1 0 -0.845797 1.449925 1.233930 33 1 0 -0.125909 -0.705749 -0.872965 34 1 0 1.935731 -0.953153 -0.037481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340486 0.000000 3 C 2.654327 1.524367 0.000000 4 H 3.160004 2.119840 1.105122 0.000000 5 C 3.769384 2.480156 1.552756 2.140892 0.000000 6 H 3.962069 2.644375 2.194556 2.498735 1.097920 7 H 4.725171 3.450100 2.209729 2.477690 1.092809 8 H 3.930653 2.806657 2.202812 3.072207 1.097276 9 Si 3.621540 3.033872 1.932275 2.449337 2.853069 10 C 3.858692 3.669733 3.169862 4.042361 3.798970 11 H 4.858506 4.729767 4.117156 4.884635 4.707219 12 H 3.308607 3.500017 3.446722 4.319128 4.297003 13 H 4.144809 3.792051 3.343273 4.350076 3.533157 14 C 4.212400 4.013330 3.180896 3.132748 4.449334 15 H 5.099757 4.976061 4.117652 4.161418 5.256565 16 H 4.750802 4.383312 3.404053 3.002753 4.587442 17 H 3.746606 3.873495 3.449612 3.394369 4.903992 18 C 5.381759 4.527286 3.097835 3.352660 3.219120 19 C 6.135772 5.190989 3.678791 3.507341 3.761577 20 C 7.479846 6.473582 4.949480 4.770628 4.742039 21 C 8.126052 7.127077 5.637073 5.693441 5.216426 22 C 7.592236 6.675769 5.288191 5.610242 4.846842 23 C 6.269179 5.437033 4.118651 4.578046 3.888566 24 H 6.108838 5.404463 4.292809 4.968225 4.074027 25 H 8.341635 7.456529 6.145878 6.568605 5.596786 26 H 9.193482 8.166157 6.674695 6.693625 6.159754 27 H 8.159036 7.131956 5.620718 5.254306 5.434597 28 H 5.860841 4.951508 3.503722 3.024759 3.854648 29 C 1.501373 2.596608 3.435721 3.872392 4.776819 30 H 2.146880 3.279209 4.152338 4.345089 5.569672 31 H 2.150535 3.311636 4.214423 4.813753 5.401759 32 H 2.180905 2.837012 3.166493 3.574395 4.589449 33 H 1.091501 2.055540 3.547679 4.004195 4.441718 34 H 2.040128 1.093394 2.168227 2.620275 2.501910 6 7 8 9 10 6 H 0.000000 7 H 1.770240 0.000000 8 H 1.765419 1.768876 0.000000 9 Si 3.843611 3.001588 3.095051 0.000000 10 C 4.785585 4.158796 3.462874 1.894887 0.000000 11 H 5.744989 4.893324 4.370632 2.505344 1.096507 12 H 5.154688 4.857716 3.970082 2.518092 1.093883 13 H 4.483410 3.922973 2.908241 2.508304 1.096572 14 C 5.284335 4.526024 4.901517 1.901191 3.148388 15 H 6.177214 5.233360 5.586657 2.493349 3.298999 16 H 5.322336 4.503041 5.237397 2.500273 4.081499 17 H 5.625053 5.180505 5.345068 2.561599 3.493671 18 C 4.243145 2.694808 3.471622 1.903022 3.074142 19 C 4.593374 2.989813 4.309314 2.889468 4.396274 20 C 5.492925 3.788281 5.209824 4.203687 5.510472 21 C 6.030583 4.262934 5.417952 4.736233 5.630542 22 C 5.776437 4.061416 4.785630 4.216089 4.682190 23 C 4.923641 3.324179 3.783873 2.906265 3.303682 24 H 5.128912 3.751405 3.692934 3.033568 2.767075 25 H 6.507527 4.862584 5.363409 5.061597 5.203095 26 H 6.905266 5.159997 6.345063 5.823286 6.670954 27 H 6.054196 4.452299 6.027468 5.043581 6.490957 28 H 4.546231 3.207630 4.612426 3.005370 4.770798 29 C 5.195250 5.593850 4.901178 3.642529 3.631436 30 H 5.885827 6.359705 5.825616 4.436104 4.631666 31 H 5.848407 6.259456 5.318305 4.248614 3.726080 32 H 5.197389 5.243980 4.755053 2.853785 2.955886 33 H 4.413237 5.469406 4.534683 4.684931 4.788542 34 H 2.213228 3.536938 2.810664 3.932642 4.539136 11 12 13 14 15 11 H 0.000000 12 H 1.769704 0.000000 13 H 1.769843 1.762711 0.000000 14 C 3.362088 3.396709 4.096526 0.000000 15 H 3.142455 3.616825 4.306300 1.096880 0.000000 16 H 4.318622 4.414910 4.930654 1.096726 1.763257 17 H 3.805275 3.391541 4.487633 1.093490 1.769216 18 C 3.240843 4.042941 3.317060 3.008337 3.207634 19 C 4.554636 5.286310 4.694471 3.415241 3.661093 20 C 5.530629 6.482519 5.681390 4.715793 4.793918 21 C 5.505373 6.690966 5.624078 5.514840 5.441278 22 C 4.486365 5.773754 4.546856 5.281940 5.153603 23 C 3.214290 4.391542 3.235851 4.159798 4.120619 24 H 2.593698 3.846064 2.502828 4.447857 4.360351 25 H 4.900898 6.289837 4.927267 6.196844 5.987885 26 H 6.493631 7.741778 6.618673 6.547448 6.424696 27 H 6.532802 7.420218 6.706436 5.320920 5.429465 28 H 5.041969 5.507967 5.199009 3.108831 3.549542 29 C 4.415729 2.841686 4.231191 3.704722 4.410326 30 H 5.339519 3.855678 5.300556 4.102619 4.818067 31 H 4.427563 2.731248 4.234099 4.444231 4.977510 32 H 3.613975 2.305735 3.762974 2.700406 3.333871 33 H 5.796886 4.156030 4.948874 5.284451 6.169290 34 H 5.623094 4.414394 4.455266 5.026655 6.006858 16 17 18 19 20 16 H 0.000000 17 H 1.762293 0.000000 18 C 3.134852 4.009807 0.000000 19 C 3.062497 4.447811 1.408692 0.000000 20 C 4.306802 5.774025 2.448834 1.395250 0.000000 21 C 5.325420 6.595428 2.833336 2.417460 1.396473 22 C 5.374244 6.321773 2.447495 2.781289 2.411696 23 C 4.435494 5.136277 1.406393 2.401450 2.783160 24 H 4.952072 5.303209 2.163487 3.395543 3.870279 25 H 6.377929 7.210800 3.426717 3.868614 3.399322 26 H 6.303179 7.634087 3.920407 3.403953 2.158584 27 H 4.717407 6.339321 3.428679 2.154941 1.087336 28 H 2.459759 4.035434 2.167515 1.088738 2.139567 29 C 4.427043 2.978824 5.542521 6.353026 7.734266 30 H 4.679940 3.180569 6.309116 6.965877 8.360682 31 H 5.294470 3.751662 6.127139 7.088605 8.440475 32 H 3.530990 2.014307 4.737768 5.551159 6.924674 33 H 5.789349 4.753150 6.401429 7.142726 8.465598 34 H 5.290557 4.926744 5.187536 5.764357 6.950970 21 22 23 24 25 21 C 0.000000 22 C 1.394881 0.000000 23 C 2.418658 1.397037 0.000000 24 H 3.393711 2.141655 1.087345 0.000000 25 H 2.155930 1.087350 2.155655 2.458405 0.000000 26 H 1.087071 2.157662 3.405446 4.289724 2.487485 27 H 2.157345 3.399052 3.870476 4.957614 4.300773 28 H 3.393342 3.869770 3.396971 4.310199 4.957116 29 C 8.373735 7.796698 6.426914 6.213113 8.537237 30 H 9.116887 8.646289 7.303345 7.172897 9.440337 31 H 8.946337 8.226129 6.831483 6.449806 8.864164 32 H 7.557965 7.000409 5.643860 5.482301 7.761155 33 H 9.100642 8.551849 7.241505 7.034532 9.267975 34 H 7.581728 7.169144 6.021100 6.001489 7.915225 26 27 28 29 30 26 H 0.000000 27 H 2.488268 0.000000 28 H 4.288610 2.456190 0.000000 29 C 9.460347 8.435876 6.075336 0.000000 30 H 10.197899 8.970371 6.542853 1.099209 0.000000 31 H 10.030095 9.217025 6.930033 1.098854 1.758884 32 H 8.642219 7.639547 5.309937 1.088244 1.765148 33 H 10.155887 9.126145 6.850953 2.174231 2.527831 34 H 8.572071 7.560619 5.530772 3.495937 4.080080 31 32 33 34 31 H 0.000000 32 H 1.767848 0.000000 33 H 2.509481 3.099061 0.000000 34 H 4.109162 3.889495 2.238214 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2154686 0.3346718 0.3204167 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3558323707 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000024 0.000210 0.000078 Rot= 1.000000 -0.000001 -0.000002 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) = -796.927010442 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 0.000062594 0.000156447 -0.000133788 2 6 -0.000135472 -0.000211815 0.000225236 3 6 0.000205215 -0.000057330 -0.000120048 4 1 -0.000142338 0.000120978 0.000027694 5 6 -0.000004997 0.000005378 -0.000001643 6 1 -0.000000832 -0.000001757 -0.000001689 7 1 -0.000000326 0.000002408 -0.000000534 8 1 0.000002100 -0.000002016 -0.000002828 9 14 0.000001109 0.000016628 -0.000005653 10 6 0.000007017 -0.000003885 0.000003111 11 1 -0.000000452 -0.000003187 0.000003400 12 1 -0.000000705 0.000001631 -0.000000441 13 1 -0.000003504 -0.000003488 0.000004648 14 6 0.000003198 -0.000013246 0.000003036 15 1 -0.000000533 0.000003522 0.000002049 16 1 0.000000014 0.000002357 0.000000854 17 1 0.000001998 0.000006959 0.000005326 18 6 -0.000002940 -0.000007330 -0.000001198 19 6 -0.000006843 -0.000002794 -0.000004214 20 6 0.000004434 -0.000000467 0.000002087 21 6 0.000004982 0.000001090 -0.000001620 22 6 0.000003576 -0.000000698 -0.000003530 23 6 0.000006628 0.000000377 0.000001327 24 1 0.000001723 -0.000000548 -0.000002644 25 1 0.000003311 -0.000001745 -0.000001964 26 1 0.000003089 -0.000001560 -0.000002440 27 1 0.000001938 -0.000001271 -0.000003125 28 1 0.000001991 0.000001157 -0.000002540 29 6 0.000004175 0.000000775 0.000002887 30 1 -0.000004292 -0.000001386 0.000002606 31 1 -0.000006368 -0.000000548 0.000004415 32 1 -0.000005225 -0.000003769 0.000000387 33 1 -0.000001730 0.000001452 -0.000000158 34 1 -0.000002535 -0.000002321 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225236 RMS 0.000050202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140803 RMS 0.000017386 Search for a local minimum. Step number 7 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 5 6 7 DE= -8.48D-08 DEPred=-8.99D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 6.79D-03 DXMaxT set to 1.00D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00046 0.00055 0.00128 0.00173 0.00268 Eigenvalues --- 0.00369 0.01285 0.01617 0.01991 0.02017 Eigenvalues --- 0.02066 0.02138 0.02165 0.02279 0.02378 Eigenvalues --- 0.02394 0.02440 0.02499 0.02865 0.02974 Eigenvalues --- 0.03395 0.03510 0.03974 0.04525 0.04835 Eigenvalues --- 0.04943 0.05224 0.05338 0.05428 0.06224 Eigenvalues --- 0.06814 0.06981 0.08217 0.10285 0.11438 Eigenvalues --- 0.12278 0.12779 0.13364 0.13418 0.13610 Eigenvalues --- 0.14048 0.14397 0.14656 0.14867 0.15030 Eigenvalues --- 0.15377 0.15646 0.15927 0.15951 0.16059 Eigenvalues --- 0.16253 0.16405 0.16513 0.16766 0.17010 Eigenvalues --- 0.17260 0.18625 0.19629 0.19850 0.20095 Eigenvalues --- 0.21320 0.21887 0.22013 0.23316 0.27632 Eigenvalues --- 0.31172 0.32577 0.33565 0.33782 0.33834 Eigenvalues --- 0.33865 0.33995 0.34025 0.34088 0.34188 Eigenvalues --- 0.34236 0.34379 0.34555 0.34602 0.34715 Eigenvalues --- 0.34789 0.34935 0.35108 0.35126 0.35136 Eigenvalues --- 0.35159 0.35267 0.35617 0.41520 0.41641 Eigenvalues --- 0.45518 0.45759 0.46698 0.53194 0.63016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.87674138D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91885 0.07008 0.01026 -0.01565 0.01646 Iteration 1 RMS(Cart)= 0.00020166 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 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 2.53315 0.00001 0.00000 0.00001 0.00001 2.53316 R2 2.83718 0.00000 -0.00001 0.00000 -0.00001 2.83717 R3 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R4 2.88064 0.00000 0.00000 -0.00002 -0.00002 2.88062 R5 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R6 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 R7 2.93428 0.00000 -0.00001 0.00000 0.00000 2.93428 R8 3.65147 0.00000 0.00000 -0.00001 0.00000 3.65147 R9 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 R10 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R11 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 R12 3.58082 0.00001 0.00000 0.00002 0.00002 3.58084 R13 3.59273 0.00000 0.00001 -0.00004 -0.00003 3.59270 R14 3.59619 0.00000 -0.00001 -0.00001 -0.00002 3.59617 R15 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R16 2.06714 0.00000 0.00000 0.00000 0.00001 2.06714 R17 2.07222 0.00000 0.00000 0.00000 0.00000 2.07223 R18 2.07280 0.00000 0.00000 0.00000 0.00000 2.07281 R19 2.07251 0.00000 0.00000 0.00000 0.00001 2.07252 R20 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R21 2.66204 0.00000 0.00000 0.00000 0.00000 2.66204 R22 2.65770 0.00000 -0.00001 0.00000 -0.00001 2.65769 R23 2.63664 0.00000 0.00000 0.00001 0.00001 2.63665 R24 2.05742 0.00000 0.00000 0.00000 0.00001 2.05742 R25 2.63895 0.00000 0.00000 0.00000 0.00000 2.63895 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64002 0.00000 0.00000 -0.00001 0.00000 2.64002 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R32 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07720 R33 2.07653 0.00000 0.00001 0.00001 0.00002 2.07655 R34 2.05648 0.00000 -0.00001 0.00000 0.00000 2.05648 A1 2.30317 0.00001 0.00002 0.00000 0.00002 2.30319 A2 2.00723 -0.00001 -0.00001 -0.00001 -0.00002 2.00721 A3 1.97261 0.00000 -0.00001 0.00001 0.00000 1.97261 A4 2.36840 0.00001 0.00003 -0.00004 -0.00001 2.36839 A5 1.98126 -0.00001 -0.00002 0.00003 0.00001 1.98127 A6 1.93327 -0.00001 -0.00001 0.00001 0.00000 1.93327 A7 1.85625 0.00000 0.00001 -0.00004 -0.00003 1.85622 A8 1.87466 0.00001 -0.00001 0.00003 0.00001 1.87467 A9 2.13436 0.00000 0.00001 0.00004 0.00005 2.13441 A10 1.85159 0.00006 0.00004 -0.00003 0.00000 1.85160 A11 1.81782 -0.00005 -0.00005 0.00002 -0.00003 1.81779 A12 1.90975 -0.00001 0.00001 -0.00002 -0.00001 1.90974 A13 1.93032 0.00000 0.00000 0.00001 0.00002 1.93034 A14 1.95677 0.00000 0.00002 -0.00004 -0.00002 1.95676 A15 1.94239 0.00000 -0.00002 0.00004 0.00002 1.94241 A16 1.88170 0.00000 0.00000 0.00001 0.00001 1.88171 A17 1.86872 0.00000 -0.00001 -0.00002 -0.00003 1.86870 A18 1.88039 0.00000 0.00001 -0.00001 0.00000 1.88039 A19 1.95190 0.00000 0.00004 -0.00003 0.00001 1.95191 A20 1.95735 0.00000 -0.00001 0.00000 -0.00001 1.95734 A21 1.88050 0.00000 -0.00003 -0.00002 -0.00005 1.88045 A22 1.95599 0.00000 0.00000 0.00006 0.00006 1.95605 A23 1.88636 0.00000 0.00004 -0.00003 0.00001 1.88637 A24 1.82420 0.00000 -0.00005 0.00003 -0.00002 1.82418 A25 1.93593 0.00000 0.00000 0.00002 0.00003 1.93596 A26 1.95494 -0.00001 -0.00003 -0.00003 -0.00006 1.95488 A27 1.93970 0.00001 0.00003 0.00004 0.00007 1.93976 A28 1.88130 0.00000 -0.00001 -0.00001 -0.00002 1.88128 A29 1.87815 -0.00001 -0.00001 -0.00002 -0.00002 1.87813 A30 1.87042 0.00000 0.00001 0.00000 0.00001 1.87042 A31 1.91289 0.00000 -0.00001 0.00005 0.00004 1.91293 A32 1.92184 0.00000 -0.00003 0.00000 -0.00004 1.92180 A33 2.00563 0.00001 0.00005 0.00001 0.00006 2.00569 A34 1.86737 0.00000 -0.00001 -0.00001 -0.00002 1.86735 A35 1.88056 -0.00001 0.00000 -0.00002 -0.00002 1.88054 A36 1.87007 0.00000 0.00000 -0.00004 -0.00003 1.87004 A37 2.10788 -0.00001 -0.00003 0.00000 -0.00003 2.10785 A38 2.13159 0.00001 0.00003 0.00001 0.00003 2.13163 A39 2.04366 0.00000 0.00001 -0.00001 0.00000 2.04366 A40 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A41 2.09239 0.00000 -0.00001 0.00002 0.00001 2.09240 A42 2.06672 0.00000 0.00001 -0.00002 -0.00001 2.06671 A43 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A44 2.09350 0.00000 0.00000 0.00000 0.00000 2.09349 A45 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A46 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08627 A47 2.09803 0.00000 0.00000 0.00001 0.00001 2.09804 A48 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A49 2.09552 0.00000 0.00000 0.00000 0.00000 2.09553 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09202 0.00000 0.00000 -0.00001 0.00000 2.09201 A52 2.12278 0.00000 -0.00001 0.00001 0.00000 2.12278 A53 2.09107 0.00000 0.00000 -0.00002 -0.00002 2.09105 A54 2.06933 0.00000 0.00001 0.00001 0.00002 2.06935 A55 1.92562 0.00000 -0.00001 0.00001 0.00000 1.92561 A56 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A57 1.98594 0.00000 0.00001 0.00001 0.00002 1.98596 A58 1.85525 0.00000 -0.00001 -0.00001 -0.00002 1.85523 A59 1.87789 0.00000 0.00000 0.00002 0.00002 1.87791 A60 1.88253 0.00000 0.00001 -0.00002 -0.00002 1.88251 D1 -0.00505 -0.00004 -0.00010 -0.00002 -0.00012 -0.00517 D2 -3.11935 0.00003 -0.00007 -0.00006 -0.00013 -3.11948 D3 3.11445 -0.00004 0.00000 0.00000 0.00000 3.11445 D4 0.00015 0.00003 0.00003 -0.00005 -0.00001 0.00013 D5 2.06314 0.00000 0.00050 0.00007 0.00057 2.06371 D6 -2.17196 0.00000 0.00048 0.00007 0.00055 -2.17141 D7 -0.04937 0.00000 0.00049 0.00004 0.00054 -0.04883 D8 -1.05670 0.00000 0.00040 0.00006 0.00046 -1.05624 D9 0.99139 0.00000 0.00038 0.00005 0.00043 0.99183 D10 3.11398 0.00000 0.00039 0.00003 0.00042 3.11440 D11 -1.65806 0.00014 0.00000 0.00000 0.00000 -1.65806 D12 2.64859 0.00007 -0.00004 0.00004 0.00000 2.64859 D13 0.42126 0.00007 -0.00005 0.00002 -0.00003 0.42123 D14 1.45677 0.00007 -0.00003 0.00005 0.00001 1.45678 D15 -0.51976 0.00000 -0.00008 0.00009 0.00001 -0.51975 D16 -2.74709 0.00000 -0.00009 0.00006 -0.00002 -2.74711 D17 0.87524 0.00001 0.00014 -0.00012 0.00003 0.87527 D18 2.97600 0.00001 0.00016 -0.00012 0.00004 2.97603 D19 -1.19967 0.00001 0.00016 -0.00012 0.00004 -1.19963 D20 -1.10443 -0.00002 0.00012 -0.00007 0.00005 -1.10438 D21 0.99633 -0.00002 0.00013 -0.00007 0.00006 0.99639 D22 3.10384 -0.00002 0.00014 -0.00008 0.00006 3.10390 D23 -3.05588 0.00001 0.00015 -0.00006 0.00009 -3.05579 D24 -0.95512 0.00001 0.00017 -0.00007 0.00010 -0.95502 D25 1.15240 0.00001 0.00017 -0.00007 0.00010 1.15250 D26 0.78721 0.00002 0.00003 -0.00007 -0.00005 0.78717 D27 -1.42723 0.00001 0.00000 -0.00012 -0.00012 -1.42736 D28 2.85783 0.00002 0.00008 -0.00015 -0.00006 2.85776 D29 2.88494 -0.00003 0.00000 -0.00008 -0.00008 2.88486 D30 0.67049 -0.00003 -0.00002 -0.00013 -0.00015 0.67034 D31 -1.32763 -0.00003 0.00006 -0.00016 -0.00009 -1.32773 D32 -1.42470 0.00001 0.00003 -0.00012 -0.00010 -1.42480 D33 2.64403 0.00000 0.00000 -0.00017 -0.00017 2.64386 D34 0.64591 0.00001 0.00008 -0.00020 -0.00011 0.64580 D35 3.03678 0.00000 0.00011 -0.00020 -0.00009 3.03668 D36 -1.14352 0.00000 0.00008 -0.00022 -0.00014 -1.14366 D37 0.94810 0.00000 0.00009 -0.00022 -0.00013 0.94797 D38 -1.03123 0.00000 0.00013 -0.00018 -0.00006 -1.03128 D39 1.07166 0.00000 0.00010 -0.00021 -0.00010 1.07156 D40 -3.11990 0.00000 0.00011 -0.00020 -0.00009 -3.11999 D41 0.96965 0.00000 0.00009 -0.00013 -0.00004 0.96961 D42 3.07253 0.00000 0.00007 -0.00015 -0.00009 3.07245 D43 -1.11903 0.00000 0.00008 -0.00015 -0.00007 -1.11910 D44 -3.13598 0.00000 0.00001 -0.00006 -0.00004 -3.13603 D45 -1.08632 0.00000 -0.00002 -0.00004 -0.00006 -1.08639 D46 1.02699 0.00000 -0.00001 -0.00008 -0.00009 1.02690 D47 0.93495 0.00000 -0.00004 -0.00005 -0.00009 0.93486 D48 2.98461 0.00000 -0.00007 -0.00004 -0.00011 2.98450 D49 -1.18526 0.00000 -0.00006 -0.00008 -0.00014 -1.18540 D50 -1.10366 0.00000 -0.00006 -0.00006 -0.00012 -1.10378 D51 0.94600 0.00000 -0.00010 -0.00005 -0.00014 0.94586 D52 3.05931 0.00000 -0.00008 -0.00009 -0.00017 3.05914 D53 1.19392 0.00000 -0.00039 0.00034 -0.00005 1.19387 D54 -1.95937 0.00000 -0.00041 0.00037 -0.00004 -1.95941 D55 -2.97713 0.00000 -0.00033 0.00027 -0.00007 -2.97720 D56 0.15277 0.00000 -0.00035 0.00030 -0.00006 0.15271 D57 -0.89098 0.00000 -0.00034 0.00033 -0.00001 -0.89099 D58 2.23892 0.00000 -0.00036 0.00036 0.00001 2.23892 D59 3.13435 0.00000 -0.00002 0.00003 0.00001 3.13436 D60 -0.00829 0.00000 -0.00004 0.00002 -0.00002 -0.00831 D61 0.00388 0.00000 -0.00001 0.00000 0.00000 0.00388 D62 -3.13876 0.00000 -0.00002 -0.00001 -0.00003 -3.13879 D63 -3.13062 0.00000 0.00003 -0.00003 0.00000 -3.13063 D64 0.00837 0.00000 0.00002 -0.00002 0.00000 0.00837 D65 -0.00032 0.00000 0.00001 0.00000 0.00001 -0.00031 D66 3.13867 0.00000 0.00000 0.00001 0.00002 3.13869 D67 -0.00486 0.00000 0.00000 -0.00001 -0.00001 -0.00488 D68 3.14031 0.00000 0.00000 -0.00003 -0.00003 3.14028 D69 3.13775 0.00000 0.00001 0.00000 0.00002 3.13777 D70 -0.00025 0.00000 0.00001 -0.00001 0.00000 -0.00025 D71 0.00216 0.00000 0.00000 0.00002 0.00002 0.00218 D72 -3.13818 0.00000 0.00000 0.00001 0.00001 -3.13818 D73 3.14016 0.00000 0.00000 0.00003 0.00004 3.14020 D74 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00015 D75 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D76 -3.14002 0.00000 -0.00001 0.00000 -0.00001 -3.14003 D77 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D78 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D79 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00226 D80 -3.14128 0.00000 0.00000 -0.00001 -0.00001 -3.14128 D81 3.13909 0.00000 0.00000 -0.00001 -0.00001 3.13908 D82 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-6.884185D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3405 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5014 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5244 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1051 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5528 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9323 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0928 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8949 -DE/DX = 0.0 ! ! R13 R(9,14) 1.9012 -DE/DX = 0.0 ! ! R14 R(9,18) 1.903 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0966 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0935 -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) 1.3953 -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) 1.3949 -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) 1.0873 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0992 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.9619 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.0057 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.0221 -DE/DX = 0.0 ! ! A4 A(1,2,3) 135.6995 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.5178 -DE/DX = 0.0 ! ! A6 A(3,2,34) 110.7681 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.3551 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.41 -DE/DX = 0.0 ! ! A9 A(2,3,9) 122.2901 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.0885 -DE/DX = 0.0001 ! ! A11 A(4,3,9) 104.1532 -DE/DX = 0.0 ! ! A12 A(5,3,9) 109.4209 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.5993 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.1149 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.291 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8134 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0699 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7386 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.8359 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.1478 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.7446 -DE/DX = 0.0 ! ! A22 A(10,9,14) 112.0699 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.0804 -DE/DX = 0.0 ! ! A24 A(14,9,18) 104.519 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.9206 -DE/DX = 0.0 ! ! A26 A(9,10,12) 112.0097 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.1364 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7903 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6102 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1671 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.6004 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.1133 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.9142 -DE/DX = 0.0 ! ! A34 A(15,14,16) 106.9923 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7484 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.1472 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.7724 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1313 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0931 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7008 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8849 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4143 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.98 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9485 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0712 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5347 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2085 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2568 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0646 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0717 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8637 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6263 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8094 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5641 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.3296 -DE/DX = 0.0 ! ! A56 A(1,29,31) 110.6422 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.7862 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2979 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.5954 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8608 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.2891 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -178.7257 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 178.4449 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 0.0083 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 118.2091 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -124.444 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -2.8287 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -60.5444 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 56.8026 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 178.4179 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -95.0 -DE/DX = 0.0001 ! ! D12 D(1,2,3,5) 151.7529 -DE/DX = 0.0001 ! ! D13 D(1,2,3,9) 24.1365 -DE/DX = 0.0001 ! ! D14 D(34,2,3,4) 83.4668 -DE/DX = 0.0001 ! ! D15 D(34,2,3,5) -29.7802 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -157.3967 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.1475 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 170.5121 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -68.7361 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -63.2793 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 57.0853 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 177.837 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -175.0888 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.7242 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 66.0276 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 45.1041 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -81.7745 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) 163.7414 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 165.295 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 38.4164 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -76.0678 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -81.6294 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 151.492 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 37.0079 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 173.9944 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -65.5191 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 54.322 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.0849 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.4016 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.7573 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 55.5568 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.0433 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -64.1156 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.6786 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.2418 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.8421 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 53.5688 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 171.0057 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -67.9104 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.235 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 54.2019 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 175.2858 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.4066 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.2635 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.577 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.753 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.0495 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.2805 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.5849 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.4748 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.2222 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8374 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.3716 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.4794 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0182 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8328 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.2787 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9267 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7801 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0145 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.1238 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8045 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9182 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0101 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0758 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9098 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9959 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0185 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1291 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9819 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8566 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01191944 RMS(Int)= 0.00514349 Iteration 2 RMS(Cart)= 0.00010892 RMS(Int)= 0.00514333 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00514333 Iteration 1 RMS(Cart)= 0.00725362 RMS(Int)= 0.00314411 Iteration 2 RMS(Cart)= 0.00442256 RMS(Int)= 0.00349754 Iteration 3 RMS(Cart)= 0.00269901 RMS(Int)= 0.00399770 Iteration 4 RMS(Cart)= 0.00164811 RMS(Int)= 0.00437468 Iteration 5 RMS(Cart)= 0.00100675 RMS(Int)= 0.00462495 Iteration 6 RMS(Cart)= 0.00061511 RMS(Int)= 0.00478408 Iteration 7 RMS(Cart)= 0.00037587 RMS(Int)= 0.00488341 Iteration 8 RMS(Cart)= 0.00022970 RMS(Int)= 0.00494484 Iteration 9 RMS(Cart)= 0.00014038 RMS(Int)= 0.00498264 Iteration 10 RMS(Cart)= 0.00008579 RMS(Int)= 0.00500584 Iteration 11 RMS(Cart)= 0.00005243 RMS(Int)= 0.00502006 Iteration 12 RMS(Cart)= 0.00003205 RMS(Int)= 0.00502876 Iteration 13 RMS(Cart)= 0.00001959 RMS(Int)= 0.00503408 Iteration 14 RMS(Cart)= 0.00001197 RMS(Int)= 0.00503734 Iteration 15 RMS(Cart)= 0.00000732 RMS(Int)= 0.00503933 Iteration 16 RMS(Cart)= 0.00000447 RMS(Int)= 0.00504054 Iteration 17 RMS(Cart)= 0.00000273 RMS(Int)= 0.00504129 Iteration 18 RMS(Cart)= 0.00000167 RMS(Int)= 0.00504174 Iteration 19 RMS(Cart)= 0.00000102 RMS(Int)= 0.00504202 Iteration 20 RMS(Cart)= 0.00000062 RMS(Int)= 0.00504219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096037 -0.050757 -0.020366 2 6 0 1.316557 -0.229932 0.504331 3 6 0 2.124253 0.407443 1.629081 4 1 0 2.687374 1.242425 1.173952 5 6 0 3.152013 -0.640494 2.135624 6 1 0 3.714757 -1.067295 1.295033 7 1 0 3.871941 -0.206473 2.833881 8 1 0 2.652761 -1.474141 2.645326 9 14 0 1.270150 1.250765 3.143345 10 6 0 -0.133830 0.187679 3.842879 11 1 0 -0.537157 0.627663 4.762702 12 1 0 -0.959624 0.080863 3.133479 13 1 0 0.217779 -0.822440 4.084776 14 6 0 0.698146 3.020593 2.749627 15 1 0 0.225935 3.460589 3.636515 16 1 0 1.561603 3.649445 2.501010 17 1 0 -0.009599 3.102209 1.920070 18 6 0 2.582909 1.465336 4.504266 19 6 0 3.649531 2.370813 4.340398 20 6 0 4.617816 2.549759 5.328911 21 6 0 4.540805 1.825496 6.520406 22 6 0 3.493396 0.924147 6.710708 23 6 0 2.530989 0.748815 5.713334 24 1 0 1.724906 0.040128 5.887468 25 1 0 3.424137 0.356726 7.635680 26 1 0 5.291421 1.964330 7.294378 27 1 0 5.429841 3.255642 5.171900 28 1 0 3.732322 2.951237 3.423001 29 6 0 -1.023548 0.883327 0.337851 30 1 0 -1.242157 1.557465 -0.502448 31 1 0 -1.948562 0.322796 0.532226 32 1 0 -0.817933 1.500789 1.210056 33 1 0 -0.133912 -0.682806 -0.880030 34 1 0 1.913528 -0.975497 -0.027911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340552 0.000000 3 C 2.654107 1.524362 0.000000 4 H 3.132690 2.120228 1.105190 0.000000 5 C 3.786169 2.489694 1.552755 2.164737 0.000000 6 H 3.982306 2.660404 2.194571 2.530807 1.097922 7 H 4.735866 3.457939 2.209717 2.501574 1.092810 8 H 3.958381 2.813780 2.202824 3.089640 1.097277 9 Si 3.616846 3.026386 1.932274 2.426335 2.851977 10 C 3.877416 3.663867 3.169880 4.024283 3.794384 11 H 4.872261 4.722864 4.117181 4.863606 4.703162 12 H 3.328435 3.491420 3.446762 4.299950 4.292043 13 H 4.178817 3.791829 3.343306 4.339985 3.527326 14 C 4.179543 3.998712 3.180874 3.098654 4.449946 15 H 5.071410 4.961852 4.117658 4.128335 5.256756 16 H 4.711339 4.369936 3.404029 2.970217 4.589824 17 H 3.703734 3.855667 3.449604 3.359934 4.904088 18 C 5.381019 4.525159 3.097773 3.339400 3.220072 19 C 6.124344 5.188647 3.678660 3.496482 3.765173 20 C 7.471542 6.473142 4.949356 4.764390 4.745880 21 C 8.127607 7.128374 5.636991 5.688563 5.218828 22 C 7.602621 6.677548 5.288145 5.604163 4.847271 23 C 6.280416 5.437509 4.118628 4.568818 3.887912 24 H 6.128946 5.405354 4.292816 4.958740 4.071390 25 H 8.358070 7.459370 6.145853 6.563628 5.596348 26 H 9.195546 8.168174 6.674612 6.690428 6.162379 27 H 8.145021 7.131236 5.620562 5.249548 5.439425 28 H 5.838777 4.947161 3.503560 3.011674 3.859357 29 C 1.501433 2.596758 3.435460 3.820858 4.794718 30 H 2.146985 3.279545 4.147130 4.283782 5.576664 31 H 2.150647 3.311689 4.218776 4.769636 5.432741 32 H 2.180957 2.837162 3.166614 3.515001 4.604589 33 H 1.091506 2.055580 3.547335 3.985601 4.460186 34 H 2.039234 1.093400 2.168536 2.638653 2.515344 6 7 8 9 10 6 H 0.000000 7 H 1.770247 0.000000 8 H 1.765404 1.768880 0.000000 9 Si 3.842624 2.998104 3.095925 0.000000 10 C 4.783105 4.149654 3.458449 1.894904 0.000000 11 H 5.742506 4.884289 4.367658 2.505380 1.096509 12 H 5.152474 4.849366 3.963037 2.518067 1.093890 13 H 4.480120 3.911145 2.902735 2.508378 1.096578 14 C 5.284563 4.527033 4.902451 1.901182 3.148457 15 H 6.177066 5.233061 5.587799 2.493376 3.299084 16 H 5.323353 4.507391 5.240476 2.500241 4.081535 17 H 5.625501 5.181581 5.343888 2.561641 3.493868 18 C 4.241989 2.691977 3.478658 1.903019 3.074168 19 C 4.593374 2.993571 4.318622 2.889445 4.396296 20 C 5.492792 3.791875 5.220617 4.203682 5.510521 21 C 6.029520 4.262246 5.428495 4.736247 5.630613 22 C 5.774459 4.056031 4.794349 4.216110 4.682264 23 C 4.921478 3.316923 3.790651 2.906288 3.303745 24 H 5.126047 3.740985 3.696676 3.033588 2.767131 25 H 6.505082 4.855409 5.371287 5.061624 5.203176 26 H 6.904256 5.159781 6.356044 5.823304 6.671032 27 H 6.054700 4.458657 6.038758 5.043569 6.491003 28 H 4.547214 3.215228 4.621061 3.005346 4.770816 29 C 5.212739 5.602110 4.939367 3.642370 3.682492 30 H 5.889933 6.355830 5.854017 4.438194 4.688984 31 H 5.881106 6.281401 5.372741 4.247255 3.777821 32 H 5.210331 5.248473 4.791235 2.856608 3.020598 33 H 4.437453 5.483328 4.562883 4.679491 4.802460 34 H 2.236746 3.551990 2.818033 3.927728 4.530747 11 12 13 14 15 11 H 0.000000 12 H 1.769699 0.000000 13 H 1.769834 1.762726 0.000000 14 C 3.362225 3.396697 4.096618 0.000000 15 H 3.142622 3.616785 4.306430 1.096882 0.000000 16 H 4.318705 4.414904 4.930714 1.096733 1.763249 17 H 3.805555 3.391672 4.487820 1.093494 1.769207 18 C 3.240879 4.042940 3.317188 3.008307 3.207702 19 C 4.554697 5.286287 4.694585 3.415178 3.661158 20 C 5.530713 6.482531 5.681542 4.715740 4.794000 21 C 5.505454 6.691019 5.624270 5.514804 5.441366 22 C 4.486423 5.773828 4.547060 5.281920 5.153689 23 C 3.214327 4.391605 3.236044 4.159790 4.120701 24 H 2.593690 3.846143 2.503029 4.447860 4.360420 25 H 4.900945 6.289934 4.927482 6.196832 5.987970 26 H 6.493719 7.741840 6.618873 6.547414 6.424788 27 H 6.532900 7.420218 6.706577 5.320864 5.429554 28 H 5.042048 5.507925 5.199097 3.108773 3.549617 29 C 4.458838 2.909221 4.299998 3.653600 4.368600 30 H 5.392899 3.934481 5.370102 4.059743 4.786249 31 H 4.470115 2.793393 4.315693 4.381784 4.920445 32 H 3.669125 2.394958 3.838504 2.641700 3.289099 33 H 5.806923 4.168123 4.979206 5.251846 6.139738 34 H 5.614797 4.400601 4.451201 5.016034 5.996236 16 17 18 19 20 16 H 0.000000 17 H 1.762281 0.000000 18 C 3.134714 4.009802 0.000000 19 C 3.062302 4.447714 1.408696 0.000000 20 C 4.306596 5.773939 2.448848 1.395262 0.000000 21 C 5.325221 6.595397 2.833354 2.417473 1.396477 22 C 5.374071 6.321799 2.447501 2.781293 2.411700 23 C 4.435357 5.136332 1.406395 2.401451 2.783169 24 H 4.951963 5.303310 2.163478 3.395542 3.870292 25 H 6.377764 7.210854 3.426724 3.868621 3.399330 26 H 6.302978 7.634053 3.920428 3.403972 2.158594 27 H 4.717203 6.339199 3.428695 2.154952 1.087340 28 H 2.459591 4.035291 2.167530 1.088744 2.139574 29 C 4.360466 2.907739 5.541144 6.330139 7.714444 30 H 4.610663 3.126344 6.301333 6.931328 8.326385 31 H 5.221490 3.662079 6.133247 7.073556 8.431184 32 H 3.456223 1.929266 4.734849 5.523968 6.900193 33 H 5.751052 4.709814 6.402052 7.133856 8.460458 34 H 5.282933 4.911286 5.190989 5.770063 6.959608 21 22 23 24 25 21 C 0.000000 22 C 1.394887 0.000000 23 C 2.418671 1.397041 0.000000 24 H 3.393735 2.141675 1.087350 0.000000 25 H 2.155938 1.087353 2.155658 2.458427 0.000000 26 H 1.087075 2.157671 3.405461 4.289753 2.487495 27 H 2.157352 3.399061 3.870488 4.957632 4.300787 28 H 3.393354 3.869780 3.396983 4.310206 4.957129 29 C 8.371003 7.811386 6.445823 6.250058 8.562564 30 H 9.101372 8.651947 7.316181 7.206720 9.457548 31 H 8.957024 8.255311 6.862342 6.500222 8.906520 32 H 7.551247 7.012649 5.662178 5.520666 7.784130 33 H 9.105549 8.564985 7.254219 7.055273 9.287500 34 H 7.591350 7.177299 6.026309 6.004897 7.923849 26 27 28 29 30 26 H 0.000000 27 H 2.488284 0.000000 28 H 4.288628 2.456192 0.000000 29 C 9.457307 8.404887 6.034294 0.000000 30 H 10.180554 8.921748 6.488236 1.099252 0.000000 31 H 10.041846 9.196139 6.894761 1.098921 1.758967 32 H 8.634700 7.603315 5.263625 1.088245 1.765177 33 H 10.161817 9.115513 6.831553 2.174272 2.527764 34 H 8.583045 7.570008 5.534984 3.495057 4.074241 31 32 33 34 31 H 0.000000 32 H 1.767892 0.000000 33 H 2.509713 3.099102 0.000000 34 H 4.112792 3.889143 2.236915 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2158098 0.3345487 0.3205861 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4212866487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001829 -0.009716 0.003935 Rot= 1.000000 0.000212 -0.000200 -0.000292 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) = -796.926743585 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 -0.000139965 -0.000028583 0.000071913 2 6 0.001711046 0.000760162 -0.001321024 3 6 -0.003137499 0.001551920 0.001749723 4 1 0.002410572 -0.002044478 -0.000444617 5 6 0.000352864 0.001532308 -0.001882348 6 1 0.000069102 -0.000124465 -0.000040680 7 1 -0.000016152 -0.000009833 -0.000084627 8 1 -0.000287775 0.000291116 -0.000124908 9 14 -0.000581678 -0.000842223 0.000697097 10 6 -0.000004621 0.000276929 0.000102867 11 1 -0.000100536 -0.000053422 -0.000001472 12 1 -0.000109981 0.000083755 -0.000340976 13 1 0.000001471 0.000000453 -0.000031130 14 6 0.000168459 0.000282700 0.000079966 15 1 0.000043127 -0.000015210 0.000034024 16 1 0.000034819 0.000066472 0.000042477 17 1 0.000458913 0.000543445 0.000566014 18 6 0.000029992 0.000136937 0.000013341 19 6 0.000010351 -0.000009779 0.000015837 20 6 0.000012479 -0.000006668 -0.000002669 21 6 0.000007376 0.000004823 -0.000010704 22 6 -0.000007347 -0.000019603 -0.000009603 23 6 0.000010452 -0.000005244 0.000006429 24 1 -0.000008904 0.000014823 -0.000021543 25 1 0.000002534 -0.000000395 -0.000003508 26 1 0.000001001 0.000002397 -0.000004609 27 1 0.000001790 -0.000002025 -0.000001140 28 1 0.000004318 0.000002180 0.000007386 29 6 -0.000320659 -0.000605382 0.000479681 30 1 0.000057173 -0.000019908 -0.000003733 31 1 -0.000036781 0.000043353 -0.000070676 32 1 -0.000350519 -0.000782144 -0.000301095 33 1 0.000047073 0.000031367 -0.000018209 34 1 -0.000332494 -0.001055781 0.000852517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003137499 RMS 0.000651117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046911 RMS 0.000636353 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 --- 0.00046 0.00055 0.00128 0.00173 0.00268 Eigenvalues --- 0.00370 0.01285 0.01618 0.01992 0.02016 Eigenvalues --- 0.02066 0.02138 0.02165 0.02279 0.02378 Eigenvalues --- 0.02394 0.02438 0.02499 0.02864 0.02974 Eigenvalues --- 0.03388 0.03510 0.03980 0.04529 0.04833 Eigenvalues --- 0.04944 0.05224 0.05340 0.05428 0.06215 Eigenvalues --- 0.06813 0.06979 0.08213 0.10290 0.11436 Eigenvalues --- 0.12282 0.12783 0.13369 0.13420 0.13610 Eigenvalues --- 0.14046 0.14396 0.14649 0.14862 0.15026 Eigenvalues --- 0.15376 0.15643 0.15927 0.15951 0.16059 Eigenvalues --- 0.16253 0.16403 0.16524 0.16758 0.17009 Eigenvalues --- 0.17264 0.18625 0.19633 0.19845 0.20095 Eigenvalues --- 0.21336 0.21887 0.22013 0.23317 0.27632 Eigenvalues --- 0.31163 0.32577 0.33565 0.33782 0.33834 Eigenvalues --- 0.33865 0.33995 0.34025 0.34088 0.34188 Eigenvalues --- 0.34236 0.34379 0.34555 0.34603 0.34715 Eigenvalues --- 0.34791 0.34934 0.35108 0.35126 0.35136 Eigenvalues --- 0.35159 0.35267 0.35617 0.41520 0.41641 Eigenvalues --- 0.45518 0.45759 0.46698 0.53204 0.63014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.20057838D-04 EMin= 4.55282174D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08682319 RMS(Int)= 0.00260971 Iteration 2 RMS(Cart)= 0.00403783 RMS(Int)= 0.00006556 Iteration 3 RMS(Cart)= 0.00001157 RMS(Int)= 0.00006527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006527 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000550 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000601 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000636 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53328 0.00042 0.00000 -0.00001 -0.00001 2.53327 R2 2.83730 -0.00036 0.00000 -0.00005 -0.00005 2.83725 R3 2.06265 -0.00001 0.00000 -0.00028 -0.00028 2.06236 R4 2.88063 0.00059 0.00000 0.00141 0.00141 2.88204 R5 2.06623 0.00013 0.00000 -0.00051 -0.00051 2.06572 R6 2.08851 -0.00013 0.00000 -0.00105 -0.00105 2.08746 R7 2.93428 -0.00175 0.00000 0.00081 0.00081 2.93509 R8 3.65147 0.00113 0.00000 0.00532 0.00532 3.65679 R9 2.07477 0.00011 0.00000 -0.00004 -0.00004 2.07473 R10 2.06511 -0.00007 0.00000 -0.00044 -0.00044 2.06467 R11 2.07355 -0.00015 0.00000 0.00032 0.00032 2.07388 R12 3.58085 -0.00012 0.00000 -0.00093 -0.00093 3.57992 R13 3.59271 0.00046 0.00000 0.00031 0.00031 3.59303 R14 3.59618 0.00004 0.00000 -0.00028 -0.00028 3.59591 R15 2.07210 0.00001 0.00000 -0.00009 -0.00009 2.07201 R16 2.06715 0.00030 0.00000 -0.00015 -0.00015 2.06701 R17 2.07223 -0.00001 0.00000 -0.00005 -0.00005 2.07219 R18 2.07281 0.00000 0.00000 -0.00001 -0.00001 2.07280 R19 2.07252 0.00006 0.00000 0.00001 0.00001 2.07253 R20 2.06640 -0.00068 0.00000 0.00015 0.00015 2.06655 R21 2.66205 0.00000 0.00000 0.00006 0.00006 2.66211 R22 2.65770 -0.00003 0.00000 0.00012 0.00012 2.65782 R23 2.63666 0.00000 0.00000 0.00016 0.00016 2.63683 R24 2.05743 -0.00001 0.00000 -0.00013 -0.00013 2.05729 R25 2.63896 0.00000 0.00000 -0.00011 -0.00011 2.63884 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63595 0.00001 0.00000 0.00001 0.00001 2.63596 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.64003 -0.00002 0.00000 -0.00020 -0.00020 2.63983 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05479 0.00000 0.00000 -0.00008 -0.00008 2.05472 R32 2.07729 -0.00002 0.00000 -0.00027 -0.00027 2.07701 R33 2.07666 -0.00001 0.00000 -0.00006 -0.00006 2.07660 R34 2.05649 -0.00075 0.00000 0.00024 0.00024 2.05673 A1 2.30323 0.00160 0.00000 -0.00461 -0.00464 2.29858 A2 2.00720 -0.00085 0.00000 0.00157 0.00154 2.00873 A3 1.97258 -0.00075 0.00000 0.00275 0.00271 1.97530 A4 2.36789 0.00305 0.00000 -0.00490 -0.00523 2.36266 A5 1.97981 -0.00135 0.00000 0.00265 0.00232 1.98212 A6 1.93370 -0.00164 0.00000 0.00493 0.00460 1.93829 A7 1.85670 0.00049 0.00000 0.01036 0.00990 1.86659 A8 1.88517 -0.00245 0.00000 -0.01192 -0.01207 1.87311 A9 2.12529 0.00198 0.00000 -0.00799 -0.00817 2.11712 A10 1.88281 -0.00123 0.00000 -0.03429 -0.03424 1.84857 A11 1.79077 0.00030 0.00000 0.04305 0.04305 1.83382 A12 1.90866 0.00071 0.00000 -0.00109 -0.00115 1.90750 A13 1.93034 0.00022 0.00000 -0.00098 -0.00098 1.92936 A14 1.95676 0.00008 0.00000 -0.00007 -0.00007 1.95669 A15 1.94241 -0.00062 0.00000 0.00252 0.00252 1.94493 A16 1.88170 -0.00006 0.00000 0.00012 0.00012 1.88182 A17 1.86869 0.00016 0.00000 0.00050 0.00050 1.86919 A18 1.88040 0.00024 0.00000 -0.00215 -0.00215 1.87824 A19 1.95191 -0.00043 0.00000 -0.00675 -0.00675 1.94516 A20 1.95733 0.00075 0.00000 0.00128 0.00124 1.95858 A21 1.88044 -0.00011 0.00000 0.01066 0.01066 1.89110 A22 1.95605 0.00008 0.00000 -0.00289 -0.00290 1.95315 A23 1.88637 0.00051 0.00000 -0.00063 -0.00061 1.88576 A24 1.82418 -0.00084 0.00000 -0.00058 -0.00060 1.82358 A25 1.93596 0.00023 0.00000 -0.00085 -0.00085 1.93510 A26 1.95488 -0.00037 0.00000 -0.00285 -0.00285 1.95203 A27 1.93977 0.00002 0.00000 0.00189 0.00190 1.94166 A28 1.88128 0.00005 0.00000 0.00083 0.00083 1.88210 A29 1.87813 -0.00004 0.00000 0.00097 0.00097 1.87910 A30 1.87042 0.00012 0.00000 0.00015 0.00016 1.87058 A31 1.91293 -0.00023 0.00000 -0.00161 -0.00161 1.91132 A32 1.92180 -0.00014 0.00000 0.00215 0.00215 1.92395 A33 2.00569 0.00091 0.00000 0.00111 0.00111 2.00680 A34 1.86734 0.00000 0.00000 0.00051 0.00051 1.86785 A35 1.88054 -0.00027 0.00000 -0.00113 -0.00113 1.87941 A36 1.87004 -0.00033 0.00000 -0.00109 -0.00109 1.86895 A37 2.10785 0.00010 0.00000 0.00287 0.00287 2.11072 A38 2.13163 -0.00011 0.00000 -0.00250 -0.00250 2.12912 A39 2.04366 0.00000 0.00000 -0.00035 -0.00035 2.04331 A40 2.12408 -0.00001 0.00000 0.00008 0.00008 2.12416 A41 2.09240 0.00001 0.00000 0.00037 0.00037 2.09277 A42 2.06671 0.00000 0.00000 -0.00045 -0.00045 2.06626 A43 2.09405 0.00000 0.00000 0.00013 0.00013 2.09418 A44 2.09349 0.00000 0.00000 -0.00014 -0.00014 2.09336 A45 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A46 2.08627 0.00000 0.00000 -0.00019 -0.00019 2.08607 A47 2.09804 0.00000 0.00000 0.00020 0.00020 2.09824 A48 2.09888 0.00000 0.00000 -0.00001 -0.00001 2.09887 A49 2.09553 -0.00001 0.00000 0.00006 0.00006 2.09559 A50 2.09565 0.00001 0.00000 0.00004 0.00004 2.09569 A51 2.09201 0.00000 0.00000 -0.00011 -0.00011 2.09191 A52 2.12278 0.00002 0.00000 0.00027 0.00027 2.12305 A53 2.09105 -0.00004 0.00000 -0.00015 -0.00015 2.09089 A54 2.06935 0.00002 0.00000 -0.00012 -0.00012 2.06924 A55 1.92564 -0.00002 0.00000 -0.00173 -0.00174 1.92391 A56 1.93108 -0.00002 0.00000 0.00449 0.00449 1.93557 A57 1.98594 0.00002 0.00000 -0.00295 -0.00295 1.98299 A58 1.85524 -0.00001 0.00000 0.00008 0.00008 1.85532 A59 1.87788 0.00019 0.00000 -0.00043 -0.00044 1.87745 A60 1.88251 -0.00016 0.00000 0.00065 0.00066 1.88317 D1 -0.02768 -0.00064 0.00000 0.04949 0.04946 0.02178 D2 -3.09697 -0.00165 0.00000 -0.00492 -0.00489 -3.10186 D3 3.09193 -0.00017 0.00000 0.03206 0.03203 3.12396 D4 0.02265 -0.00117 0.00000 -0.02235 -0.02232 0.00032 D5 2.06367 0.00013 0.00000 0.00450 0.00451 2.06818 D6 -2.17141 0.00009 0.00000 0.00628 0.00628 -2.16512 D7 -0.04883 -0.00011 0.00000 0.00840 0.00839 -0.04044 D8 -1.05628 -0.00033 0.00000 0.02168 0.02169 -1.03459 D9 0.99183 -0.00037 0.00000 0.02346 0.02346 1.01529 D10 3.11440 -0.00058 0.00000 0.02558 0.02557 3.13997 D11 -1.57080 -0.00251 0.00000 0.00000 0.00000 -1.57080 D12 2.69484 -0.00015 0.00000 0.04021 0.04033 2.73517 D13 0.46628 -0.00043 0.00000 0.06126 0.06125 0.52753 D14 1.49983 -0.00152 0.00000 0.05334 0.05332 1.55316 D15 -0.51771 0.00084 0.00000 0.09356 0.09366 -0.42406 D16 -2.74628 0.00056 0.00000 0.11460 0.11458 -2.63170 D17 0.88365 -0.00092 0.00000 -0.00599 -0.00589 0.87776 D18 2.98442 -0.00079 0.00000 -0.00656 -0.00647 2.97795 D19 -1.19125 -0.00086 0.00000 -0.00760 -0.00750 -1.19875 D20 -1.11672 0.00036 0.00000 0.00527 0.00511 -1.11160 D21 0.98405 0.00050 0.00000 0.00469 0.00454 0.98859 D22 3.09157 0.00042 0.00000 0.00366 0.00351 3.09508 D23 -3.05186 0.00029 0.00000 -0.02717 -0.02711 -3.07897 D24 -0.95109 0.00043 0.00000 -0.02774 -0.02769 -0.97878 D25 1.15643 0.00035 0.00000 -0.02877 -0.02872 1.12771 D26 0.79860 -0.00177 0.00000 -0.11269 -0.11272 0.68589 D27 -1.41592 -0.00213 0.00000 -0.10436 -0.10439 -1.52031 D28 2.86920 -0.00146 0.00000 -0.11066 -0.11072 2.75848 D29 2.86821 0.00030 0.00000 -0.06817 -0.06815 2.80007 D30 0.65369 -0.00006 0.00000 -0.05985 -0.05982 0.59387 D31 -1.34437 0.00061 0.00000 -0.06615 -0.06614 -1.41052 D32 -1.41957 -0.00067 0.00000 -0.08657 -0.08655 -1.50611 D33 2.64909 -0.00103 0.00000 -0.07824 -0.07822 2.57087 D34 0.65103 -0.00036 0.00000 -0.08454 -0.08454 0.56648 D35 3.03668 -0.00021 0.00000 -0.01493 -0.01494 3.02175 D36 -1.14366 -0.00024 0.00000 -0.01640 -0.01641 -1.16007 D37 0.94797 -0.00032 0.00000 -0.01684 -0.01684 0.93113 D38 -1.03128 0.00052 0.00000 -0.02099 -0.02099 -1.05227 D39 1.07156 0.00049 0.00000 -0.02247 -0.02246 1.04910 D40 -3.11999 0.00040 0.00000 -0.02290 -0.02289 3.14030 D41 0.96961 -0.00015 0.00000 -0.02365 -0.02365 0.94596 D42 3.07245 -0.00018 0.00000 -0.02512 -0.02512 3.04733 D43 -1.11910 -0.00026 0.00000 -0.02555 -0.02556 -1.14466 D44 -3.13603 0.00021 0.00000 -0.00176 -0.00176 -3.13778 D45 -1.08639 -0.00001 0.00000 -0.00083 -0.00083 -1.08722 D46 1.02690 0.00010 0.00000 0.00017 0.00017 1.02706 D47 0.93486 0.00012 0.00000 0.00866 0.00867 0.94353 D48 2.98450 -0.00010 0.00000 0.00959 0.00959 2.99409 D49 -1.18540 0.00001 0.00000 0.01059 0.01059 -1.17480 D50 -1.10378 -0.00004 0.00000 0.01118 0.01117 -1.09261 D51 0.94585 -0.00026 0.00000 0.01210 0.01210 0.95795 D52 3.05914 -0.00015 0.00000 0.01310 0.01309 3.07224 D53 1.19387 0.00022 0.00000 0.03711 0.03710 1.23097 D54 -1.95941 0.00022 0.00000 0.03881 0.03881 -1.92060 D55 -2.97720 -0.00007 0.00000 0.03479 0.03479 -2.94241 D56 0.15271 -0.00006 0.00000 0.03649 0.03649 0.18921 D57 -0.89098 -0.00017 0.00000 0.03084 0.03083 -0.86015 D58 2.23893 -0.00017 0.00000 0.03254 0.03254 2.27146 D59 3.13436 0.00000 0.00000 0.00226 0.00226 3.13662 D60 -0.00831 0.00000 0.00000 0.00227 0.00227 -0.00603 D61 0.00388 0.00000 0.00000 0.00065 0.00065 0.00453 D62 -3.13879 0.00000 0.00000 0.00067 0.00066 -3.13812 D63 -3.13063 0.00000 0.00000 -0.00232 -0.00232 -3.13295 D64 0.00837 -0.00001 0.00000 -0.00239 -0.00239 0.00598 D65 -0.00031 0.00000 0.00000 -0.00066 -0.00066 -0.00097 D66 3.13869 0.00000 0.00000 -0.00073 -0.00073 3.13796 D67 -0.00488 0.00000 0.00000 -0.00023 -0.00022 -0.00510 D68 3.14028 0.00000 0.00000 -0.00013 -0.00013 3.14015 D69 3.13777 0.00000 0.00000 -0.00024 -0.00024 3.13753 D70 -0.00025 0.00000 0.00000 -0.00015 -0.00015 -0.00040 D71 0.00218 0.00000 0.00000 -0.00022 -0.00022 0.00196 D72 -3.13818 0.00000 0.00000 -0.00005 -0.00005 -3.13822 D73 3.14020 0.00000 0.00000 -0.00032 -0.00032 3.13989 D74 -0.00015 0.00000 0.00000 -0.00014 -0.00014 -0.00030 D75 0.00131 0.00000 0.00000 0.00022 0.00022 0.00153 D76 -3.14003 0.00000 0.00000 0.00031 0.00031 -3.13972 D77 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D78 0.00033 0.00000 0.00000 0.00014 0.00014 0.00046 D79 -0.00226 0.00000 0.00000 0.00024 0.00024 -0.00202 D80 -3.14128 0.00000 0.00000 0.00030 0.00031 -3.14098 D81 3.13908 0.00000 0.00000 0.00015 0.00015 3.13923 D82 0.00005 0.00000 0.00000 0.00021 0.00021 0.00027 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.344964 0.001800 NO RMS Displacement 0.087462 0.001200 NO Predicted change in Energy=-4.047649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053482 -0.153472 0.047154 2 6 0 1.291408 -0.282502 0.545104 3 6 0 2.118136 0.444923 1.600253 4 1 0 2.659332 1.256597 1.082070 5 6 0 3.207795 -0.544246 2.096807 6 1 0 3.740219 -0.989684 1.246224 7 1 0 3.947334 -0.054902 2.735048 8 1 0 2.768336 -1.370066 2.670644 9 14 0 1.280911 1.292082 3.125359 10 6 0 -0.147976 0.247298 3.800273 11 1 0 -0.536315 0.672724 4.733243 12 1 0 -0.977323 0.184711 3.089856 13 1 0 0.175391 -0.778923 4.011771 14 6 0 0.739881 3.075724 2.749823 15 1 0 0.276126 3.513469 3.642263 16 1 0 1.612648 3.693434 2.505809 17 1 0 0.031800 3.179153 1.922885 18 6 0 2.582848 1.469472 4.501735 19 6 0 3.645236 2.386523 4.379811 20 6 0 4.605337 2.533945 5.381544 21 6 0 4.524089 1.765531 6.544694 22 6 0 3.480426 0.852120 6.693585 23 6 0 2.526368 0.708692 5.683323 24 1 0 1.722993 -0.010106 5.825306 25 1 0 3.407532 0.250445 7.596368 26 1 0 5.268248 1.879552 7.328877 27 1 0 5.414234 3.249786 5.256844 28 1 0 3.731546 3.001473 3.485610 29 6 0 -1.043989 0.828059 0.341051 30 1 0 -1.292306 1.402388 -0.562567 31 1 0 -1.965226 0.308408 0.639120 32 1 0 -0.793392 1.540581 1.124677 33 1 0 -0.205941 -0.865352 -0.738327 34 1 0 1.865397 -1.091192 0.085222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340547 0.000000 3 C 2.651978 1.525111 0.000000 4 H 3.138439 2.127997 1.104636 0.000000 5 C 3.781994 2.479684 1.553183 2.138583 0.000000 6 H 3.965987 2.643548 2.194216 2.498208 1.097899 7 H 4.732502 3.449869 2.209875 2.472107 1.092578 8 H 3.966514 2.807495 2.205148 3.071613 1.097448 9 Si 3.615460 3.022770 1.935090 2.465022 2.853577 10 C 3.779828 3.598422 3.164555 4.035875 3.845717 11 H 4.794777 4.668355 4.112619 4.887139 4.738161 12 H 3.230319 3.441104 3.445068 4.290152 4.362653 13 H 4.015499 3.675555 3.329786 4.347005 3.594111 14 C 4.266529 4.054954 3.184685 3.126486 4.429584 15 H 5.140119 5.003257 4.120532 4.162659 5.239100 16 H 4.824383 4.444730 3.410041 3.010109 4.546395 17 H 3.824294 3.932931 3.454404 3.362606 4.897029 18 C 5.373540 4.515768 3.111954 3.427138 3.198328 19 C 6.174479 5.231556 3.718574 3.622684 3.740704 20 C 7.509814 6.504279 4.984811 4.889174 4.713584 21 C 8.117076 7.116160 5.655096 5.794531 5.181833 22 C 7.545211 6.624423 5.288069 5.685674 4.811915 23 C 6.214892 5.376698 4.111896 4.635666 3.859700 24 H 6.016216 5.304808 4.267817 4.997954 4.048659 25 H 8.270637 7.381215 6.136266 6.633869 5.560269 26 H 9.184251 8.155324 6.693169 6.798317 6.123301 27 H 8.213446 7.188549 5.665878 5.384331 5.408223 28 H 5.941785 5.038386 3.562809 3.157727 3.843853 29 C 1.501406 2.594044 3.425116 3.800966 4.800372 30 H 2.145601 3.277403 4.150379 4.282701 5.577864 31 H 2.153819 3.311145 4.197173 4.741498 5.441693 32 H 2.179005 2.829475 3.147004 3.464645 4.615305 33 H 1.091355 2.056445 3.547832 4.003287 4.449123 34 H 2.040541 1.093130 2.172290 2.671358 2.479447 6 7 8 9 10 6 H 0.000000 7 H 1.770117 0.000000 8 H 1.765848 1.767439 0.000000 9 Si 3.845231 3.012726 3.083217 0.000000 10 C 4.813663 4.242357 3.520909 1.894412 0.000000 11 H 5.762955 4.962391 4.398639 2.504237 1.096462 12 H 5.199364 4.943233 4.077135 2.515383 1.093812 13 H 4.516709 4.047441 2.978495 2.509375 1.096553 14 C 5.271659 4.482052 4.887325 1.901347 3.145112 15 H 6.165982 5.199430 5.568129 2.492256 3.297377 16 H 5.295726 4.421914 5.196327 2.502076 4.080599 17 H 5.620449 5.142968 5.361265 2.562667 3.486069 18 C 4.240910 2.703095 3.383826 1.902871 3.072973 19 C 4.607295 2.959234 4.219262 2.891623 4.393245 20 C 5.501387 3.760190 5.095571 4.205282 5.506646 21 C 6.023242 4.261458 5.284212 4.736476 5.627173 22 C 5.756169 4.087873 4.650724 4.214697 4.679996 23 C 4.903648 3.360735 3.668244 2.904253 3.303162 24 H 5.098702 3.807806 3.590838 3.029990 2.769032 25 H 6.478652 4.900720 5.224690 5.059392 5.201153 26 H 6.896816 5.156568 6.205539 5.823534 6.667142 27 H 6.071286 4.408198 5.918804 5.045809 6.486502 28 H 4.576490 3.154573 4.549977 3.009553 4.768142 29 C 5.197324 5.605725 4.979215 3.656891 3.620268 30 H 5.858331 6.360172 5.884638 4.498268 4.655974 31 H 5.882662 6.283572 5.417654 4.205521 3.646782 32 H 5.193326 5.254839 4.852606 2.892614 3.041045 33 H 4.418832 5.474564 4.552158 4.668332 4.673355 34 H 2.207529 3.525611 2.752721 3.906924 4.432474 11 12 13 14 15 11 H 0.000000 12 H 1.770132 0.000000 13 H 1.770404 1.762745 0.000000 14 C 3.367052 3.379700 4.095054 0.000000 15 H 3.149623 3.599572 4.309445 1.096877 0.000000 16 H 4.324834 4.400023 4.933114 1.096737 1.763578 17 H 3.808288 3.368507 4.477771 1.093573 1.768537 18 C 3.227628 4.039658 3.330345 3.007619 3.199622 19 C 4.532922 5.280153 4.711192 3.401904 3.628344 20 C 5.506452 6.475865 5.698754 4.707572 4.767246 21 C 5.484821 6.685838 5.639249 5.517054 5.433653 22 C 4.473179 5.770947 4.558035 5.292284 5.163418 23 C 3.206863 4.390499 3.245640 4.171307 4.134766 24 H 2.600640 3.848681 2.505007 4.466257 4.390294 25 H 4.891802 6.288078 4.935147 6.211889 6.007327 26 H 6.471993 7.736210 6.633844 6.550167 6.417327 27 H 6.505723 7.412322 6.725041 5.307074 5.392268 28 H 5.019392 5.501292 5.216750 3.081714 3.496657 29 C 4.424163 2.823876 4.188492 3.746515 4.455573 30 H 5.399031 3.862919 5.276061 4.231048 4.959560 31 H 4.351593 2.645253 4.139965 4.408028 4.931019 32 H 3.720352 2.394608 3.828048 2.710846 3.372595 33 H 5.693234 4.043842 4.766164 5.347322 6.212571 34 H 5.521206 4.328604 4.286189 5.072482 6.031685 16 17 18 19 20 16 H 0.000000 17 H 1.761638 0.000000 18 C 3.141817 4.010153 0.000000 19 C 3.057991 4.440908 1.408728 0.000000 20 C 4.309345 5.770256 2.449005 1.395348 0.000000 21 C 5.339090 6.598493 2.833681 2.417588 1.396416 22 C 5.394361 6.329904 2.447647 2.781206 2.411517 23 C 4.454230 5.144603 1.406458 2.401275 2.782935 24 H 4.974680 5.316051 2.163410 3.395335 3.870016 25 H 6.402310 7.222279 3.426789 3.868536 3.399199 26 H 6.317877 7.637677 3.920749 3.404142 2.158654 27 H 4.713498 6.331735 3.428768 2.154939 1.087333 28 H 2.434861 4.020174 2.167728 1.088673 2.139313 29 C 4.467021 3.031034 5.556677 6.381946 7.760896 30 H 4.806515 3.329808 6.377184 7.055136 8.449560 31 H 5.267269 3.725231 6.078886 7.056105 8.403327 32 H 3.511600 2.000749 4.775833 5.568926 6.946507 33 H 5.883385 4.847329 6.378637 7.183425 8.494494 34 H 5.368032 4.997493 5.155320 5.805672 6.978532 21 22 23 24 25 21 C 0.000000 22 C 1.394891 0.000000 23 C 2.418628 1.396935 0.000000 24 H 3.393604 2.141475 1.087309 0.000000 25 H 2.155970 1.087356 2.155501 2.458093 0.000000 26 H 1.087068 2.157666 3.405388 4.289565 2.487530 27 H 2.157297 3.398918 3.870247 4.957349 4.300730 28 H 3.393180 3.869611 3.396946 4.310229 4.956962 29 C 8.388536 7.799077 6.426630 6.199658 8.531665 30 H 9.191054 8.702500 7.353545 7.203616 9.485972 31 H 8.894393 8.161330 6.765991 6.371886 8.790518 32 H 7.596235 7.053527 5.700360 5.552723 7.822724 33 H 9.073981 8.471855 7.154070 6.894455 9.152559 34 H 7.546806 7.074973 5.917364 5.842737 7.784310 26 27 28 29 30 26 H 0.000000 27 H 2.488409 0.000000 28 H 4.288457 2.455681 0.000000 29 C 9.475215 8.469854 6.117002 0.000000 30 H 10.273434 9.069515 6.647097 1.099108 0.000000 31 H 9.977199 9.188662 6.914356 1.098890 1.758881 32 H 8.680466 7.650543 5.308792 1.088373 1.764881 33 H 10.128230 9.190365 6.949661 2.176011 2.520660 34 H 8.536701 7.627844 5.638710 3.494782 4.075372 31 32 33 34 31 H 0.000000 32 H 1.768393 0.000000 33 H 2.523917 3.099096 0.000000 34 H 4.115745 3.882763 2.240464 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2174810 0.3345815 0.3205406 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4430229586 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000694 0.009045 -0.002954 Rot= 1.000000 -0.000756 0.000245 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) = -796.927157603 A.U. after 12 cycles NFock= 12 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 0.000355944 0.000844632 -0.000904873 2 6 -0.000542586 -0.001053407 0.000938712 3 6 0.001052431 -0.000433522 -0.000348960 4 1 -0.000880326 0.000524254 0.000094218 5 6 0.000216532 0.000121631 -0.000132422 6 1 0.000001646 0.000050161 0.000001518 7 1 0.000033895 0.000052099 0.000074348 8 1 -0.000058482 0.000120902 -0.000094973 9 14 -0.000134041 0.000012026 -0.000107205 10 6 0.000000202 0.000133124 0.000037247 11 1 -0.000021218 -0.000005486 -0.000005462 12 1 -0.000046415 -0.000010400 -0.000042415 13 1 -0.000022148 0.000045714 -0.000057473 14 6 0.000044452 0.000021826 0.000018401 15 1 0.000008189 0.000017274 -0.000004518 16 1 -0.000007103 -0.000002666 -0.000011057 17 1 -0.000137197 -0.000139982 -0.000071963 18 6 0.000067475 -0.000059008 0.000007590 19 6 0.000021328 -0.000014403 0.000021102 20 6 -0.000032996 0.000015996 -0.000029574 21 6 -0.000014428 -0.000012502 0.000000870 22 6 0.000032357 0.000004201 0.000038451 23 6 0.000000267 -0.000033102 -0.000043896 24 1 -0.000005180 -0.000051614 0.000032164 25 1 0.000008673 0.000002857 0.000000591 26 1 0.000006690 0.000002990 -0.000008241 27 1 -0.000000907 0.000008255 -0.000000935 28 1 0.000016925 0.000000979 0.000017368 29 6 0.000067644 -0.000060124 0.000101098 30 1 -0.000010477 -0.000032553 0.000002822 31 1 0.000027176 -0.000056849 -0.000008151 32 1 0.000166077 0.000193104 0.000273000 33 1 -0.000058287 -0.000014785 -0.000037834 34 1 -0.000156114 -0.000191623 0.000250453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053407 RMS 0.000261187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338732 RMS 0.000203911 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= -4.14D-04 DEPred=-4.05D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.6890D+00 1.0549D+00 Trust test= 1.02D+00 RLast= 3.52D-01 DXMaxT set to 1.05D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00055 0.00128 0.00172 0.00270 Eigenvalues --- 0.00355 0.01284 0.01599 0.01977 0.02015 Eigenvalues --- 0.02066 0.02138 0.02165 0.02279 0.02380 Eigenvalues --- 0.02397 0.02476 0.02500 0.02864 0.02960 Eigenvalues --- 0.03283 0.03509 0.04005 0.04520 0.04833 Eigenvalues --- 0.04942 0.05212 0.05333 0.05426 0.06218 Eigenvalues --- 0.06827 0.06966 0.08209 0.10263 0.11423 Eigenvalues --- 0.12268 0.12784 0.13366 0.13412 0.13611 Eigenvalues --- 0.14057 0.14410 0.14651 0.14861 0.15027 Eigenvalues --- 0.15382 0.15645 0.15927 0.15950 0.16059 Eigenvalues --- 0.16243 0.16404 0.16511 0.16758 0.17007 Eigenvalues --- 0.17266 0.18624 0.19617 0.19858 0.20097 Eigenvalues --- 0.21225 0.21885 0.22012 0.23315 0.27557 Eigenvalues --- 0.31371 0.32592 0.33565 0.33801 0.33842 Eigenvalues --- 0.33863 0.33993 0.34024 0.34088 0.34189 Eigenvalues --- 0.34230 0.34379 0.34555 0.34601 0.34737 Eigenvalues --- 0.34804 0.34934 0.35108 0.35126 0.35136 Eigenvalues --- 0.35159 0.35267 0.35615 0.41521 0.41651 Eigenvalues --- 0.45518 0.45759 0.46698 0.55322 0.65647 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.46639417D-05 EMin= 4.50803212D-04 Quartic linear search produced a step of 0.13295. Iteration 1 RMS(Cart)= 0.06019736 RMS(Int)= 0.00112528 Iteration 2 RMS(Cart)= 0.00152108 RMS(Int)= 0.00001806 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001804 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53327 -0.00022 0.00000 -0.00024 -0.00024 2.53302 R2 2.83725 -0.00009 -0.00001 -0.00037 -0.00038 2.83687 R3 2.06236 0.00005 -0.00004 0.00012 0.00008 2.06245 R4 2.88204 -0.00017 0.00019 0.00074 0.00093 2.88297 R5 2.06572 -0.00004 -0.00007 -0.00046 -0.00053 2.06519 R6 2.08746 -0.00009 -0.00014 -0.00026 -0.00040 2.08706 R7 2.93509 -0.00013 0.00011 0.00025 0.00036 2.93545 R8 3.65679 -0.00009 0.00071 0.00131 0.00202 3.65881 R9 2.07473 -0.00002 -0.00001 -0.00016 -0.00017 2.07456 R10 2.06467 0.00009 -0.00006 0.00021 0.00015 2.06482 R11 2.07388 -0.00012 0.00004 -0.00027 -0.00023 2.07365 R12 3.57992 -0.00005 -0.00012 0.00001 -0.00012 3.57981 R13 3.59303 -0.00006 0.00004 -0.00008 -0.00003 3.59299 R14 3.59591 0.00008 -0.00004 0.00072 0.00068 3.59659 R15 2.07201 0.00000 -0.00001 -0.00005 -0.00006 2.07195 R16 2.06701 0.00007 -0.00002 -0.00027 -0.00029 2.06672 R17 2.07219 -0.00006 -0.00001 -0.00027 -0.00027 2.07191 R18 2.07280 0.00000 0.00000 -0.00023 -0.00023 2.07257 R19 2.07253 0.00000 0.00000 -0.00015 -0.00015 2.07239 R20 2.06655 0.00013 0.00002 0.00057 0.00059 2.06714 R21 2.66211 0.00000 0.00001 -0.00011 -0.00010 2.66201 R22 2.65782 0.00007 0.00002 0.00064 0.00066 2.65848 R23 2.63683 -0.00003 0.00002 0.00006 0.00008 2.63691 R24 2.05729 -0.00002 -0.00002 -0.00038 -0.00039 2.05690 R25 2.63884 0.00001 -0.00002 -0.00021 -0.00022 2.63862 R26 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R27 2.63596 -0.00002 0.00000 0.00006 0.00006 2.63603 R28 2.05426 0.00000 0.00000 0.00001 0.00000 2.05427 R29 2.63983 0.00004 -0.00003 -0.00012 -0.00015 2.63968 R30 2.05481 0.00000 0.00000 0.00001 0.00001 2.05482 R31 2.05472 0.00005 -0.00001 0.00013 0.00012 2.05483 R32 2.07701 -0.00001 -0.00004 -0.00026 -0.00030 2.07672 R33 2.07660 0.00000 -0.00001 0.00023 0.00022 2.07682 R34 2.05673 0.00036 0.00003 0.00054 0.00058 2.05730 A1 2.29858 -0.00088 -0.00062 -0.00394 -0.00457 2.29401 A2 2.00873 0.00049 0.00020 0.00266 0.00285 2.01159 A3 1.97530 0.00040 0.00036 0.00110 0.00145 1.97675 A4 2.36266 -0.00134 -0.00070 -0.00567 -0.00648 2.35617 A5 1.98212 0.00065 0.00031 0.00240 0.00259 1.98471 A6 1.93829 0.00069 0.00061 0.00350 0.00399 1.94228 A7 1.86659 0.00005 0.00132 0.00039 0.00164 1.86823 A8 1.87311 0.00048 -0.00160 0.00159 -0.00004 1.87307 A9 2.11712 -0.00068 -0.00109 -0.00220 -0.00331 2.11381 A10 1.84857 0.00006 -0.00455 -0.00437 -0.00891 1.83966 A11 1.83382 -0.00009 0.00572 0.00367 0.00940 1.84322 A12 1.90750 0.00023 -0.00015 0.00037 0.00021 1.90771 A13 1.92936 0.00000 -0.00013 -0.00058 -0.00071 1.92865 A14 1.95669 0.00001 -0.00001 -0.00057 -0.00058 1.95611 A15 1.94493 -0.00016 0.00034 0.00053 0.00087 1.94580 A16 1.88182 0.00002 0.00002 0.00019 0.00020 1.88202 A17 1.86919 0.00008 0.00007 0.00091 0.00098 1.87017 A18 1.87824 0.00007 -0.00029 -0.00042 -0.00071 1.87754 A19 1.94516 0.00013 -0.00090 0.00175 0.00085 1.94600 A20 1.95858 -0.00006 0.00017 -0.00147 -0.00133 1.95725 A21 1.89110 -0.00009 0.00142 0.00217 0.00359 1.89469 A22 1.95315 -0.00018 -0.00039 -0.00391 -0.00430 1.94885 A23 1.88576 -0.00002 -0.00008 -0.00362 -0.00370 1.88207 A24 1.82358 0.00022 -0.00008 0.00539 0.00530 1.82888 A25 1.93510 0.00004 -0.00011 -0.00261 -0.00273 1.93237 A26 1.95203 -0.00001 -0.00038 0.00197 0.00159 1.95362 A27 1.94166 -0.00001 0.00025 0.00021 0.00046 1.94213 A28 1.88210 -0.00001 0.00011 0.00075 0.00086 1.88296 A29 1.87910 0.00001 0.00013 0.00049 0.00061 1.87971 A30 1.87058 -0.00001 0.00002 -0.00077 -0.00075 1.86983 A31 1.91132 0.00006 -0.00021 0.00057 0.00034 1.91167 A32 1.92395 0.00005 0.00029 0.00459 0.00487 1.92882 A33 2.00680 -0.00022 0.00015 -0.00547 -0.00532 2.00148 A34 1.86785 -0.00002 0.00007 0.00174 0.00180 1.86965 A35 1.87941 0.00005 -0.00015 -0.00035 -0.00050 1.87891 A36 1.86895 0.00009 -0.00015 -0.00072 -0.00086 1.86809 A37 2.11072 0.00006 0.00038 0.00273 0.00311 2.11383 A38 2.12912 -0.00005 -0.00033 -0.00231 -0.00265 2.12647 A39 2.04331 -0.00002 -0.00005 -0.00038 -0.00043 2.04287 A40 2.12416 0.00001 0.00001 0.00013 0.00014 2.12430 A41 2.09277 0.00002 0.00005 0.00023 0.00028 2.09305 A42 2.06626 -0.00003 -0.00006 -0.00036 -0.00042 2.06584 A43 2.09418 0.00002 0.00002 0.00019 0.00020 2.09438 A44 2.09336 -0.00001 -0.00002 -0.00013 -0.00015 2.09320 A45 2.09565 -0.00001 0.00000 -0.00006 -0.00005 2.09559 A46 2.08607 0.00001 -0.00003 -0.00009 -0.00011 2.08596 A47 2.09824 -0.00001 0.00003 0.00005 0.00007 2.09831 A48 2.09887 0.00000 0.00000 0.00004 0.00004 2.09891 A49 2.09559 -0.00001 0.00001 -0.00003 -0.00003 2.09557 A50 2.09569 0.00000 0.00001 0.00003 0.00004 2.09573 A51 2.09191 0.00001 -0.00001 0.00000 -0.00001 2.09189 A52 2.12305 -0.00001 0.00004 0.00019 0.00023 2.12328 A53 2.09089 0.00004 -0.00002 0.00062 0.00060 2.09150 A54 2.06924 -0.00004 -0.00002 -0.00082 -0.00084 2.06840 A55 1.92391 0.00003 -0.00023 -0.00131 -0.00154 1.92236 A56 1.93557 -0.00007 0.00060 0.00104 0.00164 1.93721 A57 1.98299 -0.00012 -0.00039 -0.00096 -0.00136 1.98163 A58 1.85532 0.00003 0.00001 0.00020 0.00021 1.85553 A59 1.87745 0.00006 -0.00006 0.00006 0.00000 1.87744 A60 1.88317 0.00008 0.00009 0.00107 0.00116 1.88432 D1 0.02178 -0.00025 0.00658 0.01934 0.02591 0.04769 D2 -3.10186 0.00001 -0.00065 0.00059 -0.00005 -3.10191 D3 3.12396 -0.00018 0.00426 0.01348 0.01773 -3.14150 D4 0.00032 0.00008 -0.00297 -0.00528 -0.00824 -0.00792 D5 2.06818 0.00004 0.00060 0.02736 0.02796 2.09614 D6 -2.16512 0.00005 0.00084 0.02742 0.02826 -2.13686 D7 -0.04044 0.00003 0.00112 0.02891 0.03002 -0.01042 D8 -1.03459 -0.00002 0.00288 0.03311 0.03599 -0.99860 D9 1.01529 -0.00002 0.00312 0.03317 0.03629 1.05158 D10 3.13997 -0.00004 0.00340 0.03466 0.03805 -3.10516 D11 -1.57080 0.00080 0.00000 0.00000 0.00000 -1.57080 D12 2.73517 0.00048 0.00536 0.00408 0.00946 2.74463 D13 0.52753 0.00024 0.00814 0.00382 0.01196 0.53949 D14 1.55316 0.00055 0.00709 0.01842 0.02551 1.57866 D15 -0.42406 0.00023 0.01245 0.02250 0.03496 -0.38909 D16 -2.63170 -0.00001 0.01523 0.02223 0.03747 -2.59423 D17 0.87776 0.00022 -0.00078 0.00349 0.00272 0.88048 D18 2.97795 0.00025 -0.00086 0.00294 0.00210 2.98005 D19 -1.19875 0.00023 -0.00100 0.00237 0.00139 -1.19735 D20 -1.11160 -0.00008 0.00068 0.00437 0.00502 -1.10658 D21 0.98859 -0.00006 0.00060 0.00382 0.00440 0.99299 D22 3.09508 -0.00008 0.00047 0.00325 0.00370 3.09877 D23 -3.07897 -0.00012 -0.00360 0.00214 -0.00146 -3.08043 D24 -0.97878 -0.00009 -0.00368 0.00159 -0.00208 -0.98086 D25 1.12771 -0.00011 -0.00382 0.00103 -0.00279 1.12492 D26 0.68589 0.00016 -0.01499 -0.02914 -0.04413 0.64175 D27 -1.52031 0.00034 -0.01388 -0.02414 -0.03802 -1.55833 D28 2.75848 0.00016 -0.01472 -0.03118 -0.04590 2.71258 D29 2.80007 -0.00031 -0.00906 -0.02690 -0.03596 2.76411 D30 0.59387 -0.00013 -0.00795 -0.02190 -0.02984 0.56403 D31 -1.41052 -0.00030 -0.00879 -0.02894 -0.03773 -1.44825 D32 -1.50611 -0.00018 -0.01151 -0.02992 -0.04143 -1.54754 D33 2.57087 0.00000 -0.01040 -0.02492 -0.03532 2.53556 D34 0.56648 -0.00018 -0.01124 -0.03196 -0.04320 0.52328 D35 3.02175 0.00003 -0.00199 -0.03174 -0.03373 2.98802 D36 -1.16007 0.00003 -0.00218 -0.03126 -0.03344 -1.19351 D37 0.93113 0.00000 -0.00224 -0.03075 -0.03299 0.89814 D38 -1.05227 -0.00009 -0.00279 -0.03540 -0.03819 -1.09046 D39 1.04910 -0.00009 -0.00299 -0.03492 -0.03791 1.01119 D40 3.14030 -0.00012 -0.00304 -0.03441 -0.03746 3.10284 D41 0.94596 0.00007 -0.00314 -0.03316 -0.03630 0.90967 D42 3.04733 0.00007 -0.00334 -0.03267 -0.03601 3.01132 D43 -1.14466 0.00004 -0.00340 -0.03217 -0.03556 -1.18022 D44 -3.13778 -0.00001 -0.00023 0.02806 0.02783 -3.10996 D45 -1.08722 0.00003 -0.00011 0.03323 0.03312 -1.05410 D46 1.02706 0.00003 0.00002 0.03190 0.03192 1.05899 D47 0.94353 0.00000 0.00115 0.03001 0.03116 0.97469 D48 2.99409 0.00005 0.00128 0.03518 0.03646 3.03055 D49 -1.17480 0.00004 0.00141 0.03386 0.03526 -1.13955 D50 -1.09261 -0.00002 0.00149 0.03310 0.03459 -1.05802 D51 0.95795 0.00003 0.00161 0.03827 0.03988 0.99784 D52 3.07224 0.00002 0.00174 0.03694 0.03868 3.11092 D53 1.23097 0.00000 0.00493 0.06165 0.06660 1.29757 D54 -1.92060 0.00000 0.00516 0.06625 0.07142 -1.84918 D55 -2.94241 0.00009 0.00463 0.06291 0.06753 -2.87487 D56 0.18921 0.00010 0.00485 0.06751 0.07236 0.26157 D57 -0.86015 -0.00001 0.00410 0.05944 0.06353 -0.79662 D58 2.27146 0.00000 0.00433 0.06404 0.06836 2.33982 D59 3.13662 -0.00001 0.00030 0.00429 0.00460 3.14121 D60 -0.00603 0.00000 0.00030 0.00595 0.00626 0.00022 D61 0.00453 -0.00002 0.00009 -0.00008 0.00001 0.00453 D62 -3.13812 -0.00001 0.00009 0.00158 0.00166 -3.13646 D63 -3.13295 0.00000 -0.00031 -0.00506 -0.00536 -3.13831 D64 0.00598 0.00001 -0.00032 -0.00537 -0.00569 0.00030 D65 -0.00097 0.00001 -0.00009 -0.00061 -0.00070 -0.00167 D66 3.13796 0.00002 -0.00010 -0.00092 -0.00102 3.13694 D67 -0.00510 0.00001 -0.00003 0.00056 0.00053 -0.00457 D68 3.14015 0.00001 -0.00002 0.00102 0.00100 3.14115 D69 3.13753 0.00000 -0.00003 -0.00107 -0.00110 3.13643 D70 -0.00040 0.00000 -0.00002 -0.00062 -0.00063 -0.00103 D71 0.00196 0.00000 -0.00003 -0.00035 -0.00038 0.00158 D72 -3.13822 -0.00001 -0.00001 -0.00018 -0.00018 -3.13841 D73 3.13989 0.00000 -0.00004 -0.00081 -0.00085 3.13903 D74 -0.00030 0.00000 -0.00002 -0.00063 -0.00065 -0.00095 D75 0.00153 0.00000 0.00003 -0.00032 -0.00030 0.00123 D76 -3.13972 0.00000 0.00004 0.00045 0.00049 -3.13923 D77 -3.14148 0.00000 0.00001 -0.00050 -0.00050 3.14121 D78 0.00046 0.00000 0.00002 0.00027 0.00029 0.00076 D79 -0.00202 0.00000 0.00003 0.00082 0.00086 -0.00116 D80 -3.14098 -0.00001 0.00004 0.00113 0.00117 -3.13980 D81 3.13923 0.00000 0.00002 0.00005 0.00007 3.13930 D82 0.00027 0.00000 0.00003 0.00036 0.00039 0.00066 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.214250 0.001800 NO RMS Displacement 0.060248 0.001200 NO Predicted change in Energy=-4.439414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036073 -0.203999 0.086565 2 6 0 1.282223 -0.316306 0.567420 3 6 0 2.116609 0.448031 1.590677 4 1 0 2.645938 1.248349 1.043814 5 6 0 3.228337 -0.514005 2.092193 6 1 0 3.753854 -0.970214 1.243140 7 1 0 3.970210 0.000884 2.707347 8 1 0 2.810969 -1.332546 2.692126 9 14 0 1.287648 1.315658 3.110137 10 6 0 -0.162214 0.299561 3.783944 11 1 0 -0.522069 0.718141 4.731282 12 1 0 -1.003831 0.275955 3.085935 13 1 0 0.132767 -0.739986 3.969520 14 6 0 0.770638 3.103360 2.720429 15 1 0 0.336986 3.563286 3.616692 16 1 0 1.644513 3.703697 2.440073 17 1 0 0.041299 3.201726 1.911124 18 6 0 2.581604 1.475489 4.496653 19 6 0 3.616923 2.427638 4.419873 20 6 0 4.571843 2.555907 5.429224 21 6 0 4.513027 1.731672 6.554758 22 6 0 3.496457 0.782169 6.658888 23 6 0 2.547029 0.658961 5.641728 24 1 0 1.764629 -0.088400 5.749781 25 1 0 3.440726 0.137069 7.532442 26 1 0 5.253317 1.830471 7.344651 27 1 0 5.359009 3.300690 5.339913 28 1 0 3.685188 3.087094 3.556616 29 6 0 -1.045228 0.802321 0.354374 30 1 0 -1.326349 1.312766 -0.577351 31 1 0 -1.956393 0.312048 0.724817 32 1 0 -0.758896 1.566950 1.074498 33 1 0 -0.242694 -0.947098 -0.662598 34 1 0 1.844444 -1.150694 0.140776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340419 0.000000 3 C 2.648797 1.525604 0.000000 4 H 3.136405 2.129511 1.104427 0.000000 5 C 3.782750 2.480198 1.553374 2.131708 0.000000 6 H 3.968204 2.644457 2.193803 2.487816 1.097809 7 H 4.731585 3.450387 2.209689 2.465199 1.092657 8 H 3.970216 2.807879 2.205851 3.066787 1.097326 9 Si 3.608016 3.021382 1.936158 2.473696 2.854847 10 C 3.736777 3.579346 3.166306 4.036611 3.875532 11 H 4.768151 4.654385 4.110837 4.890277 4.748529 12 H 3.210604 3.452496 3.464469 4.293789 4.418462 13 H 3.920966 3.615942 3.317515 4.339269 3.627393 14 C 4.291322 4.073240 3.184141 3.125517 4.418178 15 H 5.171536 5.024218 4.120268 4.160516 5.225735 16 H 4.836958 4.449552 3.397603 2.996853 4.518687 17 H 3.863678 3.965096 3.463010 3.369281 4.898638 18 C 5.361836 4.509744 3.117144 3.460900 3.187127 19 C 6.206895 5.274604 3.764855 3.705578 3.771254 20 C 7.532217 6.535163 5.020534 4.964941 4.729180 21 C 8.101077 7.104965 5.659739 5.838674 5.158292 22 C 7.492811 6.573847 5.263306 5.698224 4.754646 23 C 6.157064 5.319726 4.079309 4.636591 3.799899 24 H 5.922270 5.209753 4.208300 4.970888 3.962516 25 H 8.194454 7.305903 6.095453 6.630906 5.483185 26 H 9.167253 8.143041 6.697634 6.843818 6.097986 27 H 8.259186 7.244277 5.719055 5.479902 5.444203 28 H 6.015694 5.127638 3.645546 3.282559 3.914225 29 C 1.501204 2.591089 3.413383 3.781399 4.797509 30 H 2.144191 3.281619 4.159576 4.290850 5.586477 31 H 2.154900 3.302762 4.166240 4.707428 5.425266 32 H 2.178129 2.823109 3.128410 3.419846 4.611302 33 H 1.091400 2.058206 3.548231 4.009492 4.452471 34 H 2.041905 1.092850 2.175364 2.685755 2.475593 6 7 8 9 10 6 H 0.000000 7 H 1.770237 0.000000 8 H 1.766317 1.766948 0.000000 9 Si 3.846174 3.014466 3.083540 0.000000 10 C 4.837726 4.280793 3.563096 1.894351 0.000000 11 H 5.770718 4.979090 4.412779 2.502042 1.096428 12 H 5.252084 4.996005 4.158732 2.516435 1.093660 13 H 4.538548 4.107059 3.025827 2.509574 1.096408 14 C 5.260795 4.456769 4.882726 1.901329 3.140472 15 H 6.153158 5.168939 5.562785 2.492426 3.305914 16 H 5.265682 4.380768 5.175702 2.505807 4.081469 17 H 5.624442 5.129883 5.370350 2.558959 3.459976 18 C 4.235679 2.702647 3.345741 1.903233 3.069087 19 C 4.653577 2.991103 4.215881 2.894379 4.383491 20 C 5.534070 3.781365 5.070744 4.207413 5.496303 21 C 6.007480 4.253569 5.215971 4.737251 5.620163 22 C 5.698019 4.055802 4.547209 4.213915 4.678043 23 C 4.843368 3.327026 3.568741 2.902800 3.304622 24 H 5.004440 3.758851 3.462944 3.027641 2.779883 25 H 6.393703 4.855970 5.097550 5.057825 5.201809 26 H 6.879001 5.147655 6.133166 5.824318 6.659602 27 H 6.131940 4.443860 5.913557 5.048587 6.473926 28 H 4.671042 3.213595 4.587463 3.014221 4.756524 29 C 5.192588 5.597624 4.989288 3.646924 3.576930 30 H 5.859578 6.368973 5.899539 4.520018 4.626304 31 H 5.875353 6.257145 5.413200 4.149794 3.546476 32 H 5.179822 5.242442 4.875216 2.897467 3.050148 33 H 4.427727 5.477568 4.552757 4.657847 4.618698 34 H 2.212154 3.525946 2.734342 3.900002 4.404837 11 12 13 14 15 11 H 0.000000 12 H 1.770534 0.000000 13 H 1.770657 1.762019 0.000000 14 C 3.376965 3.358058 4.091261 0.000000 15 H 3.174136 3.589713 4.322539 1.096756 0.000000 16 H 4.342495 4.379530 4.936690 1.096660 1.764590 17 H 3.799852 3.321538 4.447747 1.093886 1.768366 18 C 3.203344 4.035387 3.344100 3.014056 3.189285 19 C 4.488943 5.268823 4.730328 3.383201 3.562693 20 C 5.460078 6.463538 5.718308 4.699621 4.715305 21 C 5.450184 6.677392 5.655018 5.530740 5.424607 22 C 4.457389 5.768435 4.567720 5.322544 5.193440 23 C 3.201840 4.391740 3.252998 4.202932 4.173747 24 H 2.629988 3.859171 2.501373 4.511355 4.463523 25 H 4.887523 6.288466 4.940266 6.251697 6.058486 26 H 6.435998 7.726907 6.649722 6.564914 6.408638 27 H 6.451905 7.396970 6.746751 5.287134 5.315935 28 H 4.969184 5.487344 5.238008 3.032173 3.382429 29 C 4.408867 2.782121 4.103128 3.767010 4.491788 30 H 5.402040 3.820819 5.197774 4.298713 5.041976 31 H 4.274805 2.546282 3.999933 4.382988 4.918646 32 H 3.761467 2.402611 3.807646 2.721970 3.413073 33 H 5.651992 4.015804 4.651922 5.373819 6.244351 34 H 5.492329 4.338428 4.214000 5.089661 6.047812 16 17 18 19 20 16 H 0.000000 17 H 1.761266 0.000000 18 C 3.173731 4.014724 0.000000 19 C 3.072187 4.436002 1.408676 0.000000 20 C 4.338399 5.772343 2.449091 1.395391 0.000000 21 C 5.389609 6.612166 2.834047 2.417665 1.396298 22 C 5.455586 6.350877 2.448042 2.781235 2.411364 23 C 4.509495 5.163501 1.406808 2.401212 2.782703 24 H 5.034738 5.341356 2.164145 3.395599 3.869828 25 H 6.471432 7.248961 3.427167 3.868570 3.399078 26 H 6.370818 7.653019 3.921117 3.404221 2.158593 27 H 4.729584 6.328067 3.428764 2.154892 1.087340 28 H 2.406495 3.999839 2.167680 1.088465 2.138920 29 C 4.472453 3.059601 5.546669 6.395748 7.770499 30 H 4.862862 3.410446 6.406567 7.116960 8.509584 31 H 5.235639 3.707875 6.014463 7.013630 8.353695 32 H 3.493832 2.003185 4.783142 5.574954 6.954025 33 H 5.900679 4.890546 6.361089 7.219210 8.518281 34 H 5.375114 5.032795 5.139446 5.852932 7.010369 21 22 23 24 25 21 C 0.000000 22 C 1.394925 0.000000 23 C 2.418570 1.396856 0.000000 24 H 3.393279 2.140933 1.087370 0.000000 25 H 2.156028 1.087362 2.155427 2.457238 0.000000 26 H 1.087071 2.157723 3.405345 4.289129 2.487642 27 H 2.157162 3.398786 3.870020 4.957166 4.300639 28 H 3.392837 3.869418 3.396900 4.310717 4.956773 29 C 8.378702 7.770084 6.393823 6.148097 8.490642 30 H 9.227176 8.712299 7.355778 7.179834 9.480296 31 H 8.823658 8.072657 6.676614 6.265511 8.689262 32 H 7.606153 7.064653 5.710795 5.564767 7.834949 33 H 9.048918 8.400939 7.078595 6.773869 9.049954 34 H 7.521205 6.996491 5.833434 5.709271 7.670930 26 27 28 29 30 26 H 0.000000 27 H 2.488311 0.000000 28 H 4.288047 2.455086 0.000000 29 C 9.465344 8.491861 6.152347 0.000000 30 H 10.311069 9.146577 6.734495 1.098952 0.000000 31 H 9.904935 9.151295 6.895462 1.099007 1.758987 32 H 8.690856 7.656917 5.312403 1.088679 1.764998 33 H 10.101340 9.244075 7.035959 2.176870 2.507701 34 H 8.509029 7.694025 5.745881 3.494295 4.079004 31 32 33 34 31 H 0.000000 32 H 1.769478 0.000000 33 H 2.539122 3.099097 0.000000 34 H 4.114254 3.877474 2.245664 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2158792 0.3352598 0.3213373 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8195540902 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002404 0.002726 -0.004078 Rot= 1.000000 -0.000417 0.000243 -0.000106 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) = -796.927188481 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 0.000642301 0.001228114 -0.001581237 2 6 -0.001384555 -0.001840577 0.002688981 3 6 0.002196618 -0.000641974 -0.001410415 4 1 -0.001577000 0.001252666 0.000341808 5 6 0.000154919 -0.000090681 0.000051082 6 1 -0.000007824 0.000003312 -0.000011915 7 1 -0.000017103 0.000036704 0.000043482 8 1 -0.000025393 -0.000003597 -0.000084312 9 14 -0.000192336 0.000199198 -0.000077194 10 6 0.000083989 0.000005562 0.000110201 11 1 -0.000032829 -0.000006221 -0.000021646 12 1 -0.000037956 0.000005808 0.000035022 13 1 -0.000009100 -0.000031569 0.000026591 14 6 0.000019045 -0.000147974 -0.000066067 15 1 -0.000003443 0.000045699 -0.000002161 16 1 -0.000001427 0.000027414 -0.000009783 17 1 -0.000081111 -0.000092731 -0.000007158 18 6 0.000044356 -0.000071076 -0.000037941 19 6 -0.000043745 -0.000044886 -0.000105489 20 6 -0.000005720 0.000010828 0.000070159 21 6 0.000071166 0.000040897 -0.000043138 22 6 -0.000075550 -0.000002217 0.000004831 23 6 0.000052294 -0.000015742 0.000031520 24 1 -0.000031529 -0.000041560 0.000010382 25 1 0.000005584 0.000003028 -0.000004009 26 1 0.000004418 0.000000047 -0.000004704 27 1 -0.000000724 0.000005042 -0.000007852 28 1 0.000081446 -0.000015056 -0.000030264 29 6 -0.000020742 0.000039191 -0.000065944 30 1 -0.000038057 0.000007099 0.000029288 31 1 -0.000007439 0.000017987 -0.000035852 32 1 0.000168289 0.000134065 0.000127350 33 1 0.000031543 -0.000013596 0.000002150 34 1 0.000037614 -0.000003204 0.000034237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688981 RMS 0.000530347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001677567 RMS 0.000225656 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= -3.09D-05 DEPred=-4.44D-05 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.7741D+00 8.2705D-01 Trust test= 6.96D-01 RLast= 2.76D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 Eigenvalues --- 0.00046 0.00081 0.00128 0.00196 0.00255 Eigenvalues --- 0.00330 0.01284 0.01576 0.02003 0.02018 Eigenvalues --- 0.02064 0.02138 0.02166 0.02278 0.02377 Eigenvalues --- 0.02397 0.02455 0.02501 0.02861 0.02939 Eigenvalues --- 0.03169 0.03511 0.03996 0.04529 0.04844 Eigenvalues --- 0.04959 0.05193 0.05332 0.05424 0.06219 Eigenvalues --- 0.06836 0.06959 0.08191 0.10472 0.11415 Eigenvalues --- 0.12270 0.12788 0.13381 0.13409 0.13608 Eigenvalues --- 0.14055 0.14425 0.14658 0.14869 0.15029 Eigenvalues --- 0.15389 0.15654 0.15929 0.15948 0.16059 Eigenvalues --- 0.16234 0.16404 0.16533 0.16742 0.17019 Eigenvalues --- 0.17255 0.18623 0.19600 0.19863 0.20098 Eigenvalues --- 0.21286 0.21889 0.22012 0.23322 0.27495 Eigenvalues --- 0.31332 0.32577 0.33562 0.33793 0.33831 Eigenvalues --- 0.33861 0.33992 0.34025 0.34089 0.34189 Eigenvalues --- 0.34228 0.34379 0.34555 0.34597 0.34723 Eigenvalues --- 0.34798 0.34933 0.35107 0.35126 0.35136 Eigenvalues --- 0.35159 0.35268 0.35617 0.41522 0.41643 Eigenvalues --- 0.45519 0.45761 0.46698 0.54483 0.64189 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.04481011D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80462 0.19538 Iteration 1 RMS(Cart)= 0.02412017 RMS(Int)= 0.00018996 Iteration 2 RMS(Cart)= 0.00029925 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53302 -0.00007 0.00005 -0.00002 0.00003 2.53305 R2 2.83687 0.00006 0.00007 -0.00014 -0.00007 2.83680 R3 2.06245 0.00000 -0.00002 -0.00003 -0.00005 2.06240 R4 2.88297 -0.00028 -0.00018 -0.00044 -0.00063 2.88235 R5 2.06519 0.00001 0.00010 -0.00019 -0.00009 2.06510 R6 2.08706 -0.00002 0.00008 0.00002 0.00010 2.08717 R7 2.93545 0.00011 -0.00007 0.00030 0.00022 2.93568 R8 3.65881 -0.00007 -0.00039 0.00063 0.00023 3.65904 R9 2.07456 0.00000 0.00003 0.00001 0.00004 2.07460 R10 2.06482 0.00003 -0.00003 0.00002 -0.00001 2.06481 R11 2.07365 -0.00003 0.00004 -0.00024 -0.00019 2.07346 R12 3.57981 0.00006 0.00002 -0.00004 -0.00002 3.57979 R13 3.59299 -0.00012 0.00001 -0.00015 -0.00014 3.59285 R14 3.59659 -0.00003 -0.00013 -0.00013 -0.00026 3.59633 R15 2.07195 -0.00001 0.00001 -0.00003 -0.00002 2.07193 R16 2.06672 0.00001 0.00006 0.00012 0.00017 2.06689 R17 2.07191 0.00003 0.00005 -0.00005 0.00001 2.07192 R18 2.07257 0.00002 0.00004 0.00005 0.00009 2.07266 R19 2.07239 0.00002 0.00003 0.00016 0.00018 2.07257 R20 2.06714 0.00005 -0.00012 0.00009 -0.00003 2.06712 R21 2.66201 0.00001 0.00002 0.00019 0.00020 2.66222 R22 2.65848 0.00005 -0.00013 -0.00007 -0.00020 2.65829 R23 2.63691 0.00004 -0.00002 -0.00012 -0.00014 2.63677 R24 2.05690 0.00002 0.00008 0.00016 0.00023 2.05713 R25 2.63862 -0.00003 0.00004 0.00009 0.00013 2.63875 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63603 0.00005 -0.00001 -0.00003 -0.00004 2.63598 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63968 -0.00003 0.00003 0.00018 0.00021 2.63988 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05483 0.00006 -0.00002 0.00017 0.00014 2.05498 R32 2.07672 -0.00001 0.00006 -0.00001 0.00005 2.07677 R33 2.07682 -0.00002 -0.00004 -0.00010 -0.00014 2.07668 R34 2.05730 0.00022 -0.00011 0.00044 0.00032 2.05763 A1 2.29401 -0.00051 0.00089 -0.00332 -0.00242 2.29159 A2 2.01159 0.00022 -0.00056 0.00145 0.00089 2.01248 A3 1.97675 0.00029 -0.00028 0.00180 0.00152 1.97827 A4 2.35617 -0.00060 0.00127 -0.00320 -0.00192 2.35425 A5 1.98471 0.00036 -0.00051 0.00168 0.00119 1.98590 A6 1.94228 0.00025 -0.00078 0.00147 0.00070 1.94298 A7 1.86823 0.00000 -0.00032 0.00026 -0.00006 1.86817 A8 1.87307 0.00033 0.00001 -0.00123 -0.00123 1.87184 A9 2.11381 -0.00031 0.00065 0.00140 0.00205 2.11586 A10 1.83966 0.00053 0.00174 -0.00325 -0.00151 1.83815 A11 1.84322 -0.00046 -0.00184 0.00026 -0.00158 1.84164 A12 1.90771 0.00002 -0.00004 0.00183 0.00178 1.90949 A13 1.92865 -0.00001 0.00014 -0.00059 -0.00046 1.92819 A14 1.95611 -0.00003 0.00011 0.00104 0.00116 1.95726 A15 1.94580 -0.00004 -0.00017 -0.00113 -0.00130 1.94450 A16 1.88202 0.00003 -0.00004 0.00011 0.00007 1.88210 A17 1.87017 0.00000 -0.00019 0.00024 0.00005 1.87022 A18 1.87754 0.00005 0.00014 0.00035 0.00049 1.87802 A19 1.94600 0.00024 -0.00017 0.00319 0.00302 1.94902 A20 1.95725 -0.00014 0.00026 -0.00052 -0.00026 1.95699 A21 1.89469 -0.00015 -0.00070 -0.00214 -0.00285 1.89185 A22 1.94885 -0.00009 0.00084 -0.00085 -0.00001 1.94884 A23 1.88207 -0.00010 0.00072 0.00038 0.00110 1.88317 A24 1.82888 0.00024 -0.00104 -0.00033 -0.00136 1.82752 A25 1.93237 0.00002 0.00053 0.00000 0.00053 1.93290 A26 1.95362 0.00004 -0.00031 0.00002 -0.00030 1.95332 A27 1.94213 0.00003 -0.00009 0.00007 -0.00003 1.94210 A28 1.88296 -0.00005 -0.00017 -0.00041 -0.00058 1.88238 A29 1.87971 -0.00002 -0.00012 0.00025 0.00013 1.87985 A30 1.86983 -0.00002 0.00015 0.00008 0.00023 1.87006 A31 1.91167 0.00007 -0.00007 -0.00063 -0.00070 1.91097 A32 1.92882 0.00006 -0.00095 0.00034 -0.00061 1.92821 A33 2.00148 -0.00016 0.00104 0.00005 0.00109 2.00257 A34 1.86965 -0.00004 -0.00035 -0.00009 -0.00044 1.86921 A35 1.87891 0.00001 0.00010 -0.00054 -0.00044 1.87847 A36 1.86809 0.00005 0.00017 0.00086 0.00103 1.86911 A37 2.11383 -0.00001 -0.00061 -0.00093 -0.00154 2.11229 A38 2.12647 -0.00001 0.00052 0.00068 0.00120 2.12767 A39 2.04287 0.00002 0.00008 0.00024 0.00032 2.04320 A40 2.12430 -0.00003 -0.00003 -0.00009 -0.00011 2.12418 A41 2.09305 0.00006 -0.00005 0.00005 -0.00001 2.09304 A42 2.06584 -0.00004 0.00008 0.00004 0.00012 2.06596 A43 2.09438 0.00002 -0.00004 -0.00005 -0.00009 2.09429 A44 2.09320 -0.00001 0.00003 0.00003 0.00006 2.09327 A45 2.09559 0.00000 0.00001 0.00002 0.00003 2.09562 A46 2.08596 0.00000 0.00002 0.00009 0.00011 2.08607 A47 2.09831 0.00000 -0.00001 -0.00002 -0.00003 2.09828 A48 2.09891 0.00000 -0.00001 -0.00007 -0.00008 2.09884 A49 2.09557 0.00000 0.00001 0.00007 0.00007 2.09564 A50 2.09573 0.00000 -0.00001 -0.00004 -0.00005 2.09567 A51 2.09189 0.00000 0.00000 -0.00002 -0.00002 2.09187 A52 2.12328 -0.00001 -0.00005 -0.00025 -0.00030 2.12298 A53 2.09150 0.00001 -0.00012 0.00041 0.00029 2.09179 A54 2.06840 0.00000 0.00016 -0.00016 0.00000 2.06840 A55 1.92236 0.00007 0.00030 0.00087 0.00117 1.92353 A56 1.93721 0.00005 -0.00032 0.00030 -0.00002 1.93718 A57 1.98163 -0.00017 0.00027 -0.00165 -0.00139 1.98024 A58 1.85553 -0.00005 -0.00004 -0.00008 -0.00012 1.85541 A59 1.87744 0.00002 0.00000 0.00009 0.00009 1.87753 A60 1.88432 0.00007 -0.00023 0.00056 0.00033 1.88466 D1 0.04769 -0.00031 -0.00506 0.00632 0.00126 0.04895 D2 -3.10191 0.00051 0.00001 -0.00286 -0.00285 -3.10477 D3 -3.14150 -0.00037 -0.00346 0.00448 0.00101 -3.14048 D4 -0.00792 0.00045 0.00161 -0.00471 -0.00310 -0.01101 D5 2.09614 -0.00004 -0.00546 -0.00611 -0.01158 2.08456 D6 -2.13686 -0.00002 -0.00552 -0.00549 -0.01101 -2.14787 D7 -0.01042 -0.00001 -0.00587 -0.00572 -0.01159 -0.02201 D8 -0.99860 0.00001 -0.00703 -0.00429 -0.01133 -1.00992 D9 1.05158 0.00004 -0.00709 -0.00366 -0.01075 1.04083 D10 -3.10516 0.00005 -0.00743 -0.00390 -0.01134 -3.11649 D11 -1.57080 0.00168 0.00000 0.00000 0.00000 -1.57080 D12 2.74463 0.00092 -0.00185 0.00418 0.00233 2.74696 D13 0.53949 0.00083 -0.00234 0.00160 -0.00074 0.53875 D14 1.57866 0.00087 -0.00498 0.00903 0.00404 1.58270 D15 -0.38909 0.00011 -0.00683 0.01320 0.00637 -0.38272 D16 -2.59423 0.00002 -0.00732 0.01062 0.00330 -2.59093 D17 0.88048 0.00019 -0.00053 0.00994 0.00941 0.88989 D18 2.98005 0.00021 -0.00041 0.01037 0.00996 2.99001 D19 -1.19735 0.00021 -0.00027 0.01075 0.01048 -1.18687 D20 -1.10658 -0.00021 -0.00098 0.01169 0.01071 -1.09587 D21 0.99299 -0.00019 -0.00086 0.01212 0.01126 1.00425 D22 3.09877 -0.00018 -0.00072 0.01250 0.01178 3.11055 D23 -3.08043 0.00005 0.00029 0.01219 0.01248 -3.06795 D24 -0.98086 0.00006 0.00041 0.01262 0.01303 -0.96783 D25 1.12492 0.00007 0.00054 0.01301 0.01355 1.13847 D26 0.64175 0.00037 0.00862 -0.00442 0.00421 0.64596 D27 -1.55833 0.00041 0.00743 -0.00540 0.00203 -1.55630 D28 2.71258 0.00030 0.00897 -0.00340 0.00557 2.71814 D29 2.76411 -0.00025 0.00703 -0.00285 0.00418 2.76829 D30 0.56403 -0.00021 0.00583 -0.00383 0.00200 0.56603 D31 -1.44825 -0.00032 0.00737 -0.00184 0.00553 -1.44271 D32 -1.54754 0.00014 0.00809 -0.00564 0.00245 -1.54509 D33 2.53556 0.00018 0.00690 -0.00662 0.00028 2.53583 D34 0.52328 0.00007 0.00844 -0.00463 0.00381 0.52709 D35 2.98802 0.00000 0.00659 0.00658 0.01317 3.00119 D36 -1.19351 -0.00002 0.00653 0.00606 0.01259 -1.18092 D37 0.89814 -0.00001 0.00645 0.00622 0.01266 0.91080 D38 -1.09046 -0.00007 0.00746 0.00772 0.01518 -1.07528 D39 1.01119 -0.00010 0.00741 0.00720 0.01461 1.02580 D40 3.10284 -0.00008 0.00732 0.00736 0.01468 3.11752 D41 0.90967 0.00011 0.00709 0.00709 0.01418 0.92385 D42 3.01132 0.00008 0.00704 0.00657 0.01360 3.02492 D43 -1.18022 0.00010 0.00695 0.00673 0.01368 -1.16654 D44 -3.10996 0.00008 -0.00544 0.03079 0.02536 -3.08460 D45 -1.05410 0.00011 -0.00647 0.03050 0.02403 -1.03007 D46 1.05899 0.00011 -0.00624 0.03193 0.02569 1.08468 D47 0.97469 -0.00006 -0.00609 0.02762 0.02153 0.99622 D48 3.03055 -0.00003 -0.00712 0.02733 0.02020 3.05076 D49 -1.13955 -0.00003 -0.00689 0.02875 0.02187 -1.11768 D50 -1.05802 -0.00004 -0.00676 0.02778 0.02102 -1.03700 D51 0.99784 -0.00001 -0.00779 0.02749 0.01969 1.01753 D52 3.11092 0.00000 -0.00756 0.02891 0.02135 3.13227 D53 1.29757 -0.00014 -0.01301 -0.02112 -0.03413 1.26344 D54 -1.84918 -0.00013 -0.01395 -0.02340 -0.03735 -1.88653 D55 -2.87487 0.00000 -0.01319 -0.01830 -0.03150 -2.90637 D56 0.26157 0.00001 -0.01414 -0.02058 -0.03472 0.22685 D57 -0.79662 -0.00003 -0.01241 -0.01927 -0.03169 -0.82831 D58 2.33982 -0.00001 -0.01336 -0.02155 -0.03490 2.30492 D59 3.14121 -0.00002 -0.00090 -0.00311 -0.00400 3.13721 D60 0.00022 -0.00003 -0.00122 -0.00346 -0.00468 -0.00446 D61 0.00453 -0.00003 0.00000 -0.00094 -0.00094 0.00360 D62 -3.13646 -0.00004 -0.00033 -0.00129 -0.00161 -3.13807 D63 -3.13831 0.00002 0.00105 0.00273 0.00378 -3.13453 D64 0.00030 0.00000 0.00111 0.00250 0.00361 0.00391 D65 -0.00167 0.00003 0.00014 0.00054 0.00067 -0.00099 D66 3.13694 0.00001 0.00020 0.00031 0.00051 3.13745 D67 -0.00457 0.00002 -0.00010 0.00094 0.00084 -0.00373 D68 3.14115 0.00000 -0.00020 0.00046 0.00027 3.14141 D69 3.13643 0.00003 0.00022 0.00129 0.00150 3.13793 D70 -0.00103 0.00002 0.00012 0.00081 0.00093 -0.00010 D71 0.00158 0.00000 0.00007 -0.00051 -0.00044 0.00114 D72 -3.13841 -0.00001 0.00004 -0.00052 -0.00048 -3.13889 D73 3.13903 0.00001 0.00017 -0.00003 0.00014 3.13917 D74 -0.00095 0.00001 0.00013 -0.00003 0.00009 -0.00085 D75 0.00123 0.00000 0.00006 0.00012 0.00018 0.00141 D76 -3.13923 0.00000 -0.00010 -0.00029 -0.00039 -3.13961 D77 3.14121 0.00001 0.00010 0.00013 0.00022 3.14144 D78 0.00076 0.00000 -0.00006 -0.00029 -0.00034 0.00041 D79 -0.00116 -0.00002 -0.00017 -0.00015 -0.00031 -0.00147 D80 -3.13980 0.00000 -0.00023 0.00008 -0.00015 -3.13996 D81 3.13930 -0.00001 -0.00001 0.00027 0.00025 3.13955 D82 0.00066 0.00001 -0.00008 0.00049 0.00041 0.00107 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.089014 0.001800 NO RMS Displacement 0.024137 0.001200 NO Predicted change in Energy=-1.205804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042689 -0.195897 0.077882 2 6 0 1.288312 -0.307950 0.560197 3 6 0 2.115941 0.452796 1.591096 4 1 0 2.643255 1.259352 1.051388 5 6 0 3.232048 -0.507991 2.085602 6 1 0 3.767168 -0.946166 1.233026 7 1 0 3.965488 0.001958 2.714810 8 1 0 2.815787 -1.339290 2.668331 9 14 0 1.281832 1.308291 3.114769 10 6 0 -0.162409 0.284000 3.788218 11 1 0 -0.531618 0.705798 4.730503 12 1 0 -1.000076 0.248265 3.085845 13 1 0 0.140867 -0.751554 3.982571 14 6 0 0.757165 3.095627 2.734083 15 1 0 0.344627 3.556699 3.639736 16 1 0 1.625437 3.694767 2.434065 17 1 0 0.009260 3.194313 1.941964 18 6 0 2.579312 1.469682 4.497615 19 6 0 3.631362 2.401634 4.401031 20 6 0 4.587284 2.535497 5.408606 21 6 0 4.513233 1.736880 6.551658 22 6 0 3.480269 0.807648 6.675212 23 6 0 2.529575 0.678688 5.659799 24 1 0 1.734288 -0.052640 5.783166 25 1 0 3.412975 0.182462 7.562324 26 1 0 5.254548 1.839826 7.340056 27 1 0 5.387433 3.264290 5.304069 28 1 0 3.712413 3.039990 3.522990 29 6 0 -1.039591 0.807445 0.352628 30 1 0 -1.313425 1.333464 -0.572614 31 1 0 -1.954032 0.312644 0.708470 32 1 0 -0.756862 1.559816 1.087201 33 1 0 -0.233550 -0.934304 -0.676798 34 1 0 1.853585 -1.139395 0.131964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340433 0.000000 3 C 2.647451 1.525273 0.000000 4 H 3.135029 2.129219 1.104481 0.000000 5 C 3.781581 2.478908 1.553493 2.130675 0.000000 6 H 3.971021 2.646647 2.193594 2.482031 1.097832 7 H 4.730844 3.450459 2.210613 2.469071 1.092651 8 H 3.963313 2.800191 2.204947 3.065487 1.097225 9 Si 3.608426 3.022932 1.936283 2.472531 2.856817 10 C 3.746860 3.588191 3.169656 4.038973 3.879238 11 H 4.773863 4.661683 4.114542 4.891025 4.757517 12 H 3.214417 3.453259 3.462033 4.293620 4.413987 13 H 3.945249 3.636765 3.327241 4.347128 3.634998 14 C 4.289524 4.073357 3.183905 3.124213 4.419461 15 H 5.182658 5.030867 4.119308 4.154641 5.222475 16 H 4.816011 4.432469 3.385494 2.979765 4.512849 17 H 3.869037 3.976318 3.475217 3.387496 4.910606 18 C 5.361217 4.508871 3.113940 3.453232 3.186701 19 C 6.189940 5.252022 3.740348 3.674408 3.739864 20 C 7.518675 6.517322 5.001856 4.938942 4.705512 21 C 8.101307 7.104861 5.657124 5.829050 5.160091 22 C 7.506585 6.591103 5.275940 5.703686 4.780904 23 C 6.173111 5.340424 4.095908 4.646240 3.831000 24 H 5.952504 5.248189 4.239644 4.993724 4.015297 25 H 8.216986 7.333790 6.116448 6.644129 5.523037 26 H 9.167705 8.143124 6.695166 6.833971 6.100167 27 H 8.237246 7.215817 5.691513 5.443858 5.406877 28 H 5.983862 5.085579 3.602015 3.228403 3.858109 29 C 1.501170 2.589658 3.408367 3.775691 4.793795 30 H 2.145025 3.278191 4.149430 4.277638 5.578386 31 H 2.154797 3.304531 4.166936 4.706262 5.428200 32 H 2.177277 2.819401 3.119680 3.413555 4.602612 33 H 1.091373 2.058772 3.547887 4.009334 4.452299 34 H 2.042659 1.092802 2.175538 2.687546 2.472960 6 7 8 9 10 6 H 0.000000 7 H 1.770298 0.000000 8 H 1.766288 1.767178 0.000000 9 Si 3.847132 3.011392 3.092250 0.000000 10 C 4.846017 4.274492 3.571955 1.894343 0.000000 11 H 5.782810 4.978189 4.431710 2.502437 1.096417 12 H 5.252258 4.985495 4.153969 2.516267 1.093751 13 H 4.554989 4.099112 3.037739 2.509550 1.096413 14 C 5.258268 4.456960 4.889861 1.901255 3.140393 15 H 6.146693 5.157742 5.569647 2.491844 3.315071 16 H 5.250501 4.380810 5.178180 2.505333 4.082090 17 H 5.636313 5.141999 5.381241 2.559686 3.450804 18 C 4.231414 2.693342 3.360435 1.903093 3.070198 19 C 4.611124 2.951851 4.202609 2.893123 4.387780 20 C 5.498185 3.749932 5.065697 4.206392 5.500407 21 C 6.003598 4.246337 5.236829 4.736860 5.622196 22 C 5.724994 4.070547 4.594124 4.214323 4.677397 23 C 4.875254 3.345559 3.619811 2.903522 3.302328 24 H 5.063078 3.794211 3.539393 3.029389 2.773195 25 H 6.438887 4.882237 5.159799 5.058656 5.199765 26 H 6.875308 5.141238 6.154620 5.823921 6.661799 27 H 6.076725 4.401022 5.895203 5.047269 6.479250 28 H 4.597431 3.153861 4.551096 3.012167 4.762360 29 C 5.191838 5.592811 4.983462 3.642702 3.584232 30 H 5.854013 6.359794 5.890478 4.509189 4.630666 31 H 5.881487 6.258006 5.414898 4.153601 3.563086 32 H 5.173786 5.232267 4.865040 2.886273 3.045747 33 H 4.433206 5.478277 4.544487 4.658497 4.628789 34 H 2.216185 3.526176 2.720101 3.900666 4.411176 11 12 13 14 15 11 H 0.000000 12 H 1.770223 0.000000 13 H 1.770738 1.762244 0.000000 14 C 3.370154 3.364388 4.091375 0.000000 15 H 3.175723 3.613968 4.326673 1.096805 0.000000 16 H 4.342862 4.381383 4.936759 1.096757 1.764421 17 H 3.776402 3.317594 4.444240 1.093871 1.768113 18 C 3.211796 4.036951 3.338439 3.012302 3.175755 19 C 4.507195 5.274176 4.722421 3.394311 3.566003 20 C 5.478209 6.468790 5.710421 4.704958 4.708704 21 C 5.461708 6.680151 5.648903 5.525226 5.400770 22 C 4.459541 5.768012 4.564322 5.308733 5.157873 23 C 3.199254 4.389640 3.250325 4.188418 4.139759 24 H 2.611065 3.852640 2.503921 4.490353 4.421854 25 H 4.883943 6.286351 4.938999 6.233118 6.015558 26 H 6.447906 7.729923 6.643620 6.558847 6.383365 27 H 6.473794 7.403864 6.737938 5.298363 5.318402 28 H 4.991827 5.494759 5.229050 3.059242 3.409194 29 C 4.408419 2.790111 4.123159 3.759713 4.503281 30 H 5.397058 3.828860 5.216510 4.280982 5.043392 31 H 4.284225 2.562438 4.029994 4.381631 4.939640 32 H 3.748831 2.402894 3.812023 2.713525 3.422901 33 H 5.658417 4.017899 4.677959 5.371776 6.255867 34 H 5.499135 4.335250 4.232138 5.090046 6.052662 16 17 18 19 20 16 H 0.000000 17 H 1.762000 0.000000 18 C 3.181057 4.013835 0.000000 19 C 3.092715 4.449154 1.408784 0.000000 20 C 4.354807 5.780134 2.449045 1.395319 0.000000 21 C 5.396968 6.607508 2.833820 2.417600 1.396366 22 C 5.455565 6.336222 2.447844 2.781280 2.411480 23 C 4.507723 5.148073 1.406704 2.401453 2.782985 24 H 5.027066 5.317262 2.164294 3.395975 3.870185 25 H 6.467659 7.228068 3.427005 3.868615 3.399157 26 H 6.378088 7.647685 3.920888 3.404149 2.158633 27 H 4.751300 6.342979 3.428780 2.154864 1.087339 28 H 2.443350 4.029491 2.167875 1.088588 2.139033 29 C 4.446502 3.053395 5.542196 6.383479 7.759562 30 H 4.822113 3.396374 6.393683 7.094297 8.487534 31 H 5.218145 3.698654 6.020595 7.013951 8.355906 32 H 3.470937 1.997284 4.771699 5.562970 6.941642 33 H 5.878912 4.895136 6.361281 7.200721 8.503653 34 H 5.359183 5.045657 5.137399 5.824458 6.987195 21 22 23 24 25 21 C 0.000000 22 C 1.394903 0.000000 23 C 2.418695 1.396966 0.000000 24 H 3.393449 2.141095 1.087447 0.000000 25 H 2.155975 1.087360 2.155513 2.457369 0.000000 26 H 1.087068 2.157655 3.405434 4.289238 2.487498 27 H 2.157239 3.398881 3.870301 4.957522 4.300681 28 H 3.392969 3.869593 3.397176 4.311118 4.956949 29 C 8.374108 7.772014 6.396999 6.158320 8.496803 30 H 9.212380 8.705571 7.351214 7.183717 9.478442 31 H 8.831580 8.085707 6.689722 6.284082 8.706148 32 H 7.593784 7.053007 5.699624 5.554993 7.823801 33 H 9.050843 8.418961 7.098526 6.810350 9.078956 34 H 7.520582 7.017918 5.858272 5.755984 7.706442 26 27 28 29 30 26 H 0.000000 27 H 2.488373 0.000000 28 H 4.288190 2.455249 0.000000 29 C 9.460769 8.476998 6.133269 0.000000 30 H 10.295874 9.119484 6.704121 1.098978 0.000000 31 H 9.913316 9.150347 6.889741 1.098933 1.758872 32 H 8.678344 7.644578 5.300792 1.088851 1.765215 33 H 10.103711 9.219242 7.000275 2.177868 2.513912 34 H 8.508754 7.657101 5.693993 3.494187 4.079388 31 32 33 34 31 H 0.000000 32 H 1.769772 0.000000 33 H 2.536515 3.099385 0.000000 34 H 4.115668 3.874616 2.247730 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150898 0.3355095 0.3214103 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8780843363 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000407 -0.000978 -0.000511 Rot= 1.000000 0.000049 0.000085 0.000087 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) = -796.927195879 A.U. after 11 cycles NFock= 11 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 0.000732849 0.001284750 -0.001567817 2 6 -0.001719574 -0.001978806 0.002806184 3 6 0.002544670 -0.000609723 -0.001494643 4 1 -0.001672879 0.001326491 0.000320197 5 6 0.000076260 -0.000143421 0.000148198 6 1 -0.000043542 -0.000013394 0.000008629 7 1 -0.000037590 -0.000009193 -0.000051389 8 1 0.000013644 -0.000024236 0.000030175 9 14 0.000008174 0.000052922 -0.000046908 10 6 0.000050383 -0.000023736 -0.000040745 11 1 -0.000003454 -0.000005491 0.000005954 12 1 -0.000001789 0.000006411 0.000029297 13 1 -0.000010724 -0.000027212 0.000034509 14 6 0.000000082 -0.000012688 0.000008335 15 1 -0.000005489 -0.000011391 -0.000009998 16 1 -0.000008527 0.000003074 -0.000001528 17 1 -0.000003326 -0.000027019 -0.000015929 18 6 -0.000012422 -0.000032877 0.000034062 19 6 -0.000089227 0.000001856 -0.000004897 20 6 0.000027486 -0.000016578 0.000014816 21 6 0.000004837 0.000016690 0.000015951 22 6 0.000005954 -0.000002322 -0.000029171 23 6 0.000032229 0.000022679 0.000025563 24 1 0.000024970 0.000013825 -0.000037335 25 1 0.000003638 0.000004970 -0.000000300 26 1 0.000003204 0.000009416 -0.000003167 27 1 0.000009144 -0.000004989 -0.000009213 28 1 -0.000009164 0.000008047 -0.000007017 29 6 0.000017975 0.000070271 -0.000022529 30 1 -0.000014145 -0.000000574 0.000000787 31 1 -0.000010892 0.000006521 0.000012853 32 1 0.000024833 0.000034803 -0.000053047 33 1 0.000007122 -0.000000641 0.000002444 34 1 0.000055291 0.000081567 -0.000102324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806184 RMS 0.000570987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708789 RMS 0.000209628 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= -7.40D-06 DEPred=-1.21D-05 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.7741D+00 3.7384D-01 Trust test= 6.14D-01 RLast= 1.25D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00046 0.00089 0.00128 0.00214 0.00285 Eigenvalues --- 0.00344 0.01285 0.01590 0.02005 0.02025 Eigenvalues --- 0.02072 0.02138 0.02166 0.02281 0.02383 Eigenvalues --- 0.02397 0.02500 0.02518 0.02875 0.02986 Eigenvalues --- 0.03394 0.03530 0.04004 0.04550 0.04827 Eigenvalues --- 0.04968 0.05223 0.05332 0.05428 0.06304 Eigenvalues --- 0.06846 0.06994 0.08183 0.10346 0.11443 Eigenvalues --- 0.12255 0.12787 0.13379 0.13452 0.13604 Eigenvalues --- 0.14042 0.14431 0.14667 0.14868 0.15031 Eigenvalues --- 0.15388 0.15646 0.15929 0.15952 0.16060 Eigenvalues --- 0.16236 0.16404 0.16507 0.16750 0.17015 Eigenvalues --- 0.17212 0.18621 0.19607 0.19864 0.20100 Eigenvalues --- 0.21301 0.21888 0.22012 0.23324 0.27601 Eigenvalues --- 0.31367 0.32585 0.33565 0.33783 0.33834 Eigenvalues --- 0.33861 0.33993 0.34025 0.34089 0.34171 Eigenvalues --- 0.34233 0.34380 0.34555 0.34606 0.34735 Eigenvalues --- 0.34807 0.34938 0.35109 0.35127 0.35136 Eigenvalues --- 0.35159 0.35282 0.35635 0.41529 0.41659 Eigenvalues --- 0.45518 0.45771 0.46705 0.52991 0.62878 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.07877146D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67145 0.27059 0.05796 Iteration 1 RMS(Cart)= 0.00717000 RMS(Int)= 0.00001713 Iteration 2 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 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 2.53305 -0.00001 0.00000 0.00001 0.00001 2.53306 R2 2.83680 0.00004 0.00004 0.00008 0.00012 2.83692 R3 2.06240 0.00000 0.00001 -0.00003 -0.00001 2.06238 R4 2.88235 0.00001 0.00015 -0.00011 0.00004 2.88239 R5 2.06510 0.00001 0.00006 0.00003 0.00009 2.06518 R6 2.08717 0.00001 -0.00001 -0.00002 -0.00003 2.08714 R7 2.93568 0.00017 -0.00009 0.00038 0.00028 2.93596 R8 3.65904 -0.00003 -0.00019 0.00006 -0.00014 3.65891 R9 2.07460 -0.00002 0.00000 -0.00003 -0.00004 2.07456 R10 2.06481 -0.00006 -0.00001 -0.00006 -0.00006 2.06475 R11 2.07346 0.00003 0.00008 -0.00002 0.00005 2.07351 R12 3.57979 0.00001 0.00001 0.00009 0.00010 3.57989 R13 3.59285 -0.00004 0.00005 -0.00016 -0.00011 3.59274 R14 3.59633 0.00000 0.00005 0.00002 0.00006 3.59639 R15 2.07193 0.00000 0.00001 0.00000 0.00001 2.07194 R16 2.06689 -0.00002 -0.00004 0.00002 -0.00002 2.06687 R17 2.07192 0.00003 0.00001 0.00006 0.00007 2.07199 R18 2.07266 -0.00001 -0.00002 -0.00001 -0.00002 2.07264 R19 2.07257 0.00000 -0.00005 0.00002 -0.00004 2.07253 R20 2.06712 0.00001 -0.00003 -0.00004 -0.00007 2.06705 R21 2.66222 -0.00005 -0.00006 -0.00004 -0.00011 2.66211 R22 2.65829 -0.00004 0.00003 -0.00001 0.00002 2.65830 R23 2.63677 0.00003 0.00004 0.00008 0.00012 2.63689 R24 2.05713 0.00001 -0.00005 0.00000 -0.00005 2.05708 R25 2.63875 -0.00001 -0.00003 -0.00004 -0.00007 2.63868 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63598 0.00000 0.00001 0.00004 0.00005 2.63603 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63988 -0.00001 -0.00006 -0.00003 -0.00009 2.63979 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05498 -0.00003 -0.00005 0.00001 -0.00005 2.05493 R32 2.07677 0.00001 0.00000 -0.00003 -0.00003 2.07674 R33 2.07668 0.00001 0.00003 0.00003 0.00006 2.07674 R34 2.05763 -0.00001 -0.00014 0.00007 -0.00007 2.05756 A1 2.29159 -0.00006 0.00106 -0.00075 0.00031 2.29191 A2 2.01248 0.00002 -0.00046 0.00025 -0.00021 2.01228 A3 1.97827 0.00004 -0.00058 0.00045 -0.00014 1.97813 A4 2.35425 -0.00005 0.00101 -0.00026 0.00075 2.35500 A5 1.98590 0.00004 -0.00054 0.00032 -0.00021 1.98568 A6 1.94298 0.00002 -0.00046 -0.00006 -0.00052 1.94247 A7 1.86817 -0.00002 -0.00008 -0.00008 -0.00016 1.86801 A8 1.87184 0.00031 0.00041 0.00004 0.00044 1.87228 A9 2.11586 -0.00027 -0.00048 0.00012 -0.00036 2.11550 A10 1.83815 0.00064 0.00101 0.00060 0.00162 1.83977 A11 1.84164 -0.00045 -0.00003 -0.00048 -0.00050 1.84114 A12 1.90949 -0.00008 -0.00060 -0.00011 -0.00071 1.90878 A13 1.92819 -0.00002 0.00019 -0.00014 0.00005 1.92824 A14 1.95726 -0.00002 -0.00035 -0.00012 -0.00047 1.95680 A15 1.94450 0.00004 0.00038 -0.00007 0.00031 1.94481 A16 1.88210 0.00002 -0.00004 0.00021 0.00017 1.88227 A17 1.87022 -0.00001 -0.00007 -0.00002 -0.00010 1.87013 A18 1.87802 0.00000 -0.00012 0.00017 0.00005 1.87807 A19 1.94902 -0.00004 -0.00104 0.00038 -0.00066 1.94837 A20 1.95699 0.00000 0.00016 0.00033 0.00049 1.95748 A21 1.89185 0.00005 0.00073 -0.00056 0.00017 1.89202 A22 1.94884 0.00003 0.00025 -0.00023 0.00002 1.94886 A23 1.88317 -0.00002 -0.00015 -0.00030 -0.00044 1.88272 A24 1.82752 -0.00001 0.00014 0.00032 0.00046 1.82798 A25 1.93290 0.00000 -0.00002 -0.00028 -0.00030 1.93261 A26 1.95332 0.00001 0.00000 0.00017 0.00018 1.95350 A27 1.94210 0.00004 -0.00002 0.00032 0.00031 1.94241 A28 1.88238 -0.00001 0.00014 -0.00017 -0.00003 1.88235 A29 1.87985 -0.00002 -0.00008 -0.00009 -0.00017 1.87968 A30 1.87006 -0.00001 -0.00003 0.00003 0.00000 1.87006 A31 1.91097 0.00000 0.00021 -0.00010 0.00011 1.91109 A32 1.92821 0.00002 -0.00008 0.00054 0.00046 1.92867 A33 2.00257 -0.00004 -0.00005 -0.00030 -0.00035 2.00222 A34 1.86921 0.00000 0.00004 0.00003 0.00007 1.86927 A35 1.87847 0.00002 0.00017 -0.00016 0.00001 1.87849 A36 1.86911 0.00001 -0.00029 0.00000 -0.00029 1.86883 A37 2.11229 -0.00007 0.00032 -0.00018 0.00014 2.11243 A38 2.12767 0.00008 -0.00024 0.00019 -0.00005 2.12762 A39 2.04320 -0.00001 -0.00008 -0.00001 -0.00009 2.04311 A40 2.12418 0.00001 0.00003 -0.00002 0.00001 2.12420 A41 2.09304 -0.00001 -0.00001 0.00010 0.00009 2.09313 A42 2.06596 0.00000 -0.00002 -0.00008 -0.00010 2.06586 A43 2.09429 0.00000 0.00002 0.00003 0.00005 2.09434 A44 2.09327 0.00000 -0.00001 -0.00001 -0.00002 2.09325 A45 2.09562 0.00000 -0.00001 -0.00002 -0.00003 2.09559 A46 2.08607 -0.00002 -0.00003 -0.00004 -0.00007 2.08600 A47 2.09828 0.00001 0.00001 0.00002 0.00003 2.09830 A48 2.09884 0.00001 0.00002 0.00002 0.00005 2.09888 A49 2.09564 0.00000 -0.00002 0.00002 -0.00001 2.09563 A50 2.09567 0.00000 0.00001 -0.00002 0.00000 2.09567 A51 2.09187 0.00000 0.00001 0.00000 0.00001 2.09188 A52 2.12298 0.00002 0.00008 0.00002 0.00010 2.12309 A53 2.09179 -0.00004 -0.00013 -0.00009 -0.00022 2.09157 A54 2.06840 0.00002 0.00005 0.00007 0.00012 2.06852 A55 1.92353 0.00000 -0.00029 -0.00004 -0.00033 1.92320 A56 1.93718 0.00003 -0.00009 0.00040 0.00031 1.93750 A57 1.98024 -0.00001 0.00053 -0.00043 0.00011 1.98035 A58 1.85541 -0.00001 0.00003 -0.00008 -0.00006 1.85536 A59 1.87753 -0.00002 -0.00003 -0.00008 -0.00011 1.87742 A60 1.88466 0.00002 -0.00018 0.00023 0.00006 1.88471 D1 0.04895 -0.00031 -0.00192 0.00188 -0.00003 0.04892 D2 -3.10477 0.00058 0.00094 0.00177 0.00271 -3.10205 D3 -3.14048 -0.00036 -0.00136 0.00056 -0.00080 -3.14128 D4 -0.01101 0.00052 0.00150 0.00046 0.00195 -0.00906 D5 2.08456 -0.00002 0.00218 0.00242 0.00460 2.08916 D6 -2.14787 -0.00001 0.00198 0.00254 0.00452 -2.14335 D7 -0.02201 0.00002 0.00207 0.00283 0.00490 -0.01711 D8 -1.00992 0.00004 0.00163 0.00372 0.00535 -1.00457 D9 1.04083 0.00005 0.00143 0.00384 0.00527 1.04610 D10 -3.11649 0.00008 0.00152 0.00413 0.00565 -3.11084 D11 -1.57080 0.00171 0.00000 0.00000 0.00000 -1.57080 D12 2.74696 0.00084 -0.00131 -0.00067 -0.00198 2.74498 D13 0.53875 0.00088 -0.00045 -0.00064 -0.00109 0.53766 D14 1.58270 0.00084 -0.00281 0.00011 -0.00270 1.58000 D15 -0.38272 -0.00002 -0.00412 -0.00056 -0.00468 -0.38741 D16 -2.59093 0.00002 -0.00326 -0.00054 -0.00379 -2.59472 D17 0.88989 0.00018 -0.00325 -0.00081 -0.00406 0.88583 D18 2.99001 0.00018 -0.00339 -0.00073 -0.00412 2.98589 D19 -1.18687 0.00018 -0.00352 -0.00065 -0.00417 -1.19104 D20 -1.09587 -0.00023 -0.00381 -0.00101 -0.00482 -1.10069 D21 1.00425 -0.00023 -0.00395 -0.00092 -0.00488 0.99937 D22 3.11055 -0.00022 -0.00408 -0.00084 -0.00493 3.10563 D23 -3.06795 0.00001 -0.00401 -0.00071 -0.00473 -3.07268 D24 -0.96783 0.00000 -0.00416 -0.00063 -0.00479 -0.97262 D25 1.13847 0.00001 -0.00429 -0.00055 -0.00484 1.13364 D26 0.64596 0.00031 0.00117 0.00083 0.00200 0.64796 D27 -1.55630 0.00031 0.00154 0.00057 0.00211 -1.55419 D28 2.71814 0.00029 0.00083 0.00034 0.00117 2.71932 D29 2.76829 -0.00030 0.00071 0.00037 0.00109 2.76938 D30 0.56603 -0.00030 0.00107 0.00012 0.00119 0.56722 D31 -1.44271 -0.00032 0.00037 -0.00011 0.00026 -1.44246 D32 -1.54509 0.00017 0.00160 0.00078 0.00238 -1.54271 D33 2.53583 0.00017 0.00196 0.00053 0.00249 2.53832 D34 0.52709 0.00016 0.00125 0.00029 0.00155 0.52864 D35 3.00119 0.00001 -0.00237 -0.00157 -0.00394 2.99725 D36 -1.18092 0.00000 -0.00220 -0.00186 -0.00406 -1.18498 D37 0.91080 0.00002 -0.00225 -0.00148 -0.00373 0.90707 D38 -1.07528 0.00000 -0.00277 -0.00101 -0.00378 -1.07906 D39 1.02580 -0.00001 -0.00260 -0.00130 -0.00391 1.02189 D40 3.11752 0.00001 -0.00265 -0.00093 -0.00358 3.11394 D41 0.92385 -0.00001 -0.00256 -0.00092 -0.00348 0.92037 D42 3.02492 -0.00002 -0.00238 -0.00122 -0.00360 3.02132 D43 -1.16654 0.00000 -0.00243 -0.00084 -0.00327 -1.16981 D44 -3.08460 -0.00004 -0.00994 0.00471 -0.00524 -3.08984 D45 -1.03007 -0.00003 -0.00982 0.00500 -0.00481 -1.03488 D46 1.08468 -0.00003 -0.01029 0.00520 -0.00509 1.07959 D47 0.99622 0.00000 -0.00888 0.00412 -0.00476 0.99146 D48 3.05076 0.00001 -0.00875 0.00442 -0.00434 3.04642 D49 -1.11768 0.00001 -0.00923 0.00461 -0.00462 -1.12230 D50 -1.03700 0.00001 -0.00891 0.00440 -0.00451 -1.04151 D51 1.01753 0.00002 -0.00878 0.00470 -0.00409 1.01344 D52 3.13227 0.00002 -0.00926 0.00489 -0.00436 3.12791 D53 1.26344 0.00004 0.00735 0.00310 0.01045 1.27389 D54 -1.88653 0.00004 0.00813 0.00315 0.01129 -1.87524 D55 -2.90637 0.00001 0.00643 0.00307 0.00950 -2.89687 D56 0.22685 0.00001 0.00721 0.00312 0.01033 0.23718 D57 -0.82831 0.00003 0.00673 0.00282 0.00955 -0.81876 D58 2.30492 0.00003 0.00751 0.00288 0.01038 2.31530 D59 3.13721 0.00000 0.00105 -0.00013 0.00092 3.13813 D60 -0.00446 0.00000 0.00117 -0.00030 0.00087 -0.00358 D61 0.00360 0.00001 0.00031 -0.00018 0.00013 0.00372 D62 -3.13807 0.00000 0.00043 -0.00035 0.00008 -3.13799 D63 -3.13453 0.00000 -0.00093 0.00017 -0.00076 -3.13529 D64 0.00391 0.00001 -0.00086 0.00022 -0.00064 0.00328 D65 -0.00099 0.00000 -0.00018 0.00023 0.00005 -0.00095 D66 3.13745 0.00001 -0.00011 0.00028 0.00017 3.13762 D67 -0.00373 -0.00001 -0.00031 -0.00002 -0.00033 -0.00406 D68 3.14141 -0.00001 -0.00015 -0.00005 -0.00019 3.14122 D69 3.13793 -0.00001 -0.00043 0.00015 -0.00028 3.13766 D70 -0.00010 0.00000 -0.00027 0.00012 -0.00015 -0.00025 D71 0.00114 0.00001 0.00017 0.00018 0.00035 0.00148 D72 -3.13889 0.00001 0.00017 0.00010 0.00026 -3.13862 D73 3.13917 0.00001 0.00000 0.00021 0.00021 3.13938 D74 -0.00085 0.00000 0.00001 0.00012 0.00013 -0.00072 D75 0.00141 -0.00001 -0.00004 -0.00014 -0.00018 0.00123 D76 -3.13961 0.00000 0.00010 -0.00013 -0.00003 -3.13965 D77 3.14144 0.00000 -0.00004 -0.00005 -0.00010 3.14134 D78 0.00041 0.00000 0.00010 -0.00005 0.00005 0.00046 D79 -0.00147 0.00000 0.00005 -0.00007 -0.00002 -0.00149 D80 -3.13996 -0.00001 -0.00002 -0.00012 -0.00014 -3.14010 D81 3.13955 0.00000 -0.00009 -0.00008 -0.00016 3.13939 D82 0.00107 -0.00001 -0.00016 -0.00012 -0.00028 0.00079 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.026732 0.001800 NO RMS Displacement 0.007170 0.001200 NO Predicted change in Energy=-2.700978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041884 -0.196096 0.078434 2 6 0 1.287110 -0.309515 0.561474 3 6 0 2.116169 0.450180 1.592029 4 1 0 2.644989 1.255364 1.051779 5 6 0 3.228953 -0.513062 2.089704 6 1 0 3.761088 -0.957600 1.238581 7 1 0 3.965149 -0.002797 2.715369 8 1 0 2.810259 -1.339872 2.677109 9 14 0 1.282848 1.309362 3.113967 10 6 0 -0.162174 0.286805 3.788523 11 1 0 -0.528664 0.708154 4.732074 12 1 0 -1.001308 0.253691 3.087788 13 1 0 0.139229 -0.749663 3.981117 14 6 0 0.759327 3.096403 2.730625 15 1 0 0.342322 3.557515 3.634194 16 1 0 1.628403 3.696121 2.434181 17 1 0 0.015054 3.194323 1.935048 18 6 0 2.579853 1.471065 4.497269 19 6 0 3.626197 2.409832 4.405635 20 6 0 4.582245 2.543112 5.413253 21 6 0 4.513817 1.737261 6.551521 22 6 0 3.486518 0.801090 6.670104 23 6 0 2.535873 0.672692 5.654639 24 1 0 1.745122 -0.064178 5.773899 25 1 0 3.423574 0.170158 7.553458 26 1 0 5.255076 1.839894 7.340015 27 1 0 5.378030 3.277198 5.312488 28 1 0 3.702764 3.054136 3.531578 29 6 0 -1.039478 0.808767 0.351584 30 1 0 -1.315106 1.330809 -0.575357 31 1 0 -1.953428 0.316024 0.711616 32 1 0 -0.754778 1.564304 1.082083 33 1 0 -0.234534 -0.934314 -0.676356 34 1 0 1.852201 -1.140520 0.132036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340440 0.000000 3 C 2.647886 1.525293 0.000000 4 H 3.135330 2.129103 1.104465 0.000000 5 C 3.781942 2.479450 1.553642 2.132049 0.000000 6 H 3.969674 2.645573 2.193748 2.485514 1.097812 7 H 4.731047 3.450396 2.210387 2.468466 1.092617 8 H 3.965506 2.803128 2.205322 3.066637 1.097253 9 Si 3.608442 3.022581 1.936211 2.472036 2.856164 10 C 3.746945 3.587459 3.168931 4.038322 3.876276 11 H 4.774889 4.661179 4.113584 4.890407 4.753228 12 H 3.216640 3.454898 3.463317 4.294667 4.413524 13 H 3.942950 3.633912 3.325005 4.345111 3.630403 14 C 4.288285 4.072351 3.184323 3.124686 4.420189 15 H 5.179121 5.028732 4.119769 4.155844 5.223761 16 H 4.818293 4.434933 3.388697 2.983584 4.516375 17 H 3.865576 3.972620 3.473135 3.384713 4.908948 18 C 5.361606 4.509116 3.114102 3.452849 3.186606 19 C 6.193774 5.257732 3.746572 3.680205 3.750286 20 C 7.521864 6.521898 5.006361 4.943047 4.713553 21 C 8.101661 7.105040 5.657019 5.828542 5.159713 22 C 7.503999 6.586820 5.271417 5.699132 4.772148 23 C 6.169995 5.335210 4.090289 4.640876 3.820357 24 H 5.946154 5.238257 4.229690 4.984914 3.997067 25 H 8.212548 7.326827 6.109530 6.637446 5.509743 26 H 9.168052 8.143299 6.695027 6.833457 6.099782 27 H 8.242181 7.223037 5.698560 5.450776 5.419496 28 H 5.990848 5.096180 3.613824 3.240967 3.876648 29 C 1.501235 2.589907 3.409603 3.776906 4.794560 30 H 2.144832 3.279417 4.152916 4.282011 5.581298 31 H 2.155101 3.303774 4.165902 4.705689 5.426194 32 H 2.177382 2.819847 3.121482 3.413910 4.604440 33 H 1.091366 2.058640 3.547985 4.009089 4.452447 34 H 2.042561 1.092847 2.175221 2.686019 2.474190 6 7 8 9 10 6 H 0.000000 7 H 1.770365 0.000000 8 H 1.766231 1.767203 0.000000 9 Si 3.846799 3.012538 3.089057 0.000000 10 C 4.841770 4.274381 3.566045 1.894396 0.000000 11 H 5.777647 4.976637 4.423314 2.502258 1.096421 12 H 5.250449 4.987001 4.151644 2.516445 1.093742 13 H 4.547814 4.098487 3.030378 2.509860 1.096449 14 C 5.260390 4.458987 4.887711 1.901195 3.140407 15 H 6.149242 5.161873 5.566967 2.491870 3.312986 16 H 5.256893 4.384227 5.178515 2.505621 4.082138 17 H 5.635273 5.141374 5.377988 2.559342 3.452600 18 C 4.232349 2.695642 3.356700 1.903128 3.069773 19 C 4.624718 2.965243 4.208781 2.893221 4.386323 20 C 5.509734 3.760458 5.069910 4.206529 5.499108 21 C 6.004682 4.247929 5.232774 4.736987 5.621643 22 C 5.715752 4.063896 4.580945 4.214334 4.677707 23 C 4.864213 3.337428 3.604356 2.903521 3.303143 24 H 5.042959 3.779801 3.514544 3.029117 2.775371 25 H 6.423661 4.871378 5.141510 5.058614 5.200570 26 H 6.876443 5.142642 6.150669 5.824048 6.661214 27 H 6.094647 4.415838 5.903897 5.047415 6.477560 28 H 4.621175 3.174883 4.564427 3.012413 4.760451 29 C 5.191556 5.593962 4.984495 3.643426 3.585339 30 H 5.856188 6.363056 5.893192 4.512309 4.632780 31 H 5.878393 6.256695 5.412750 4.151083 3.560449 32 H 5.174702 5.234610 4.867015 2.888852 3.050902 33 H 4.430860 5.478034 4.547633 4.658656 4.629419 34 H 2.213990 3.525985 2.726722 3.901025 4.411900 11 12 13 14 15 11 H 0.000000 12 H 1.770200 0.000000 13 H 1.770663 1.762265 0.000000 14 C 3.371714 3.362799 4.091513 0.000000 15 H 3.175345 3.608207 4.325897 1.096793 0.000000 16 H 4.342948 4.380971 4.937170 1.096738 1.764439 17 H 3.781537 3.318000 4.444868 1.093834 1.768081 18 C 3.209368 4.036502 3.339864 3.012817 3.178791 19 C 4.501682 5.272520 4.724571 3.390573 3.563164 20 C 5.472885 6.467249 5.712598 4.702906 4.708610 21 C 5.458577 6.679449 5.650557 5.526546 5.406061 22 C 4.459403 5.768294 4.565066 5.312770 5.167262 23 C 3.200589 4.390437 3.250795 4.192893 4.149225 24 H 2.617633 3.854752 2.502569 4.496953 4.434281 25 H 4.885676 6.287190 4.939090 6.238657 6.027348 26 H 6.444675 7.729153 6.645291 6.560263 6.388934 27 H 6.467295 7.401813 6.740415 5.294443 5.315412 28 H 4.984958 5.492516 5.231611 3.050759 3.399484 29 C 4.411320 2.792200 4.122083 3.758831 4.498946 30 H 5.401390 3.831095 5.215833 4.283702 5.042380 31 H 4.283433 2.560588 4.025486 4.377893 4.931449 32 H 3.755869 2.408596 3.815506 2.712477 3.419033 33 H 5.659977 4.020955 4.676094 5.370470 6.252210 34 H 5.499679 4.338526 4.231132 5.089062 6.051146 16 17 18 19 20 16 H 0.000000 17 H 1.761769 0.000000 18 C 3.180009 4.014074 0.000000 19 C 3.087450 4.445175 1.408728 0.000000 20 C 4.350802 5.777648 2.449058 1.395380 0.000000 21 C 5.395853 6.608610 2.833907 2.417654 1.396329 22 C 5.456815 6.340298 2.447881 2.781255 2.411418 23 C 4.509542 5.152525 1.406713 2.401348 2.782872 24 H 5.030625 5.324260 2.164147 3.395779 3.870051 25 H 6.470088 7.233955 3.427027 3.868589 3.399104 26 H 6.376953 7.648920 3.920976 3.404212 2.158617 27 H 4.745508 6.338413 3.428774 2.154907 1.087340 28 H 2.432981 4.020916 2.167856 1.088561 2.139003 29 C 4.448777 3.051274 5.543004 6.384925 7.760942 30 H 4.828692 3.397667 6.397023 7.098665 8.491871 31 H 5.217452 3.695445 6.017966 7.011563 8.353462 32 H 3.471652 1.994280 4.774092 5.563619 6.942688 33 H 5.881063 4.891561 6.361841 7.205219 8.507479 34 H 5.361255 5.041510 5.138590 5.832298 6.993822 21 22 23 24 25 21 C 0.000000 22 C 1.394927 0.000000 23 C 2.418671 1.396918 0.000000 24 H 3.393457 2.141105 1.087422 0.000000 25 H 2.155996 1.087359 2.155474 2.457426 0.000000 26 H 1.087069 2.157705 3.405425 4.289287 2.487564 27 H 2.157191 3.398831 3.870191 4.957390 4.300644 28 H 3.392938 3.869538 3.397101 4.310945 4.956893 29 C 8.374987 7.772283 6.397190 6.157722 8.496684 30 H 9.215961 8.708208 7.353639 7.184987 9.480497 31 H 8.828911 8.082813 6.686891 6.280966 8.703115 32 H 7.596234 7.056703 5.703650 5.560089 7.828215 33 H 9.051318 8.415957 7.095007 6.803085 9.073668 34 H 7.521676 7.013357 5.852716 5.744615 7.698350 26 27 28 29 30 26 H 0.000000 27 H 2.488337 0.000000 28 H 4.288152 2.455181 0.000000 29 C 9.461649 8.478687 6.135381 0.000000 30 H 10.299493 9.124320 6.709380 1.098962 0.000000 31 H 9.910619 9.148052 6.887812 1.098965 1.758848 32 H 8.680783 7.644715 5.299935 1.088815 1.765104 33 H 10.104170 9.225181 7.008335 2.177827 2.511697 34 H 8.509840 7.667124 5.707592 3.494243 4.079180 31 32 33 34 31 H 0.000000 32 H 1.769805 0.000000 33 H 2.538584 3.099331 0.000000 34 H 4.115853 3.874919 2.247327 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2153222 0.3354415 0.3214133 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8683645302 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000112 -0.000030 0.000138 Rot= 1.000000 -0.000012 -0.000037 -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) = -796.927198896 A.U. after 9 cycles NFock= 9 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 0.000729145 0.001330386 -0.001561268 2 6 -0.001575020 -0.001936622 0.002658650 3 6 0.002351124 -0.000604211 -0.001378294 4 1 -0.001529326 0.001227606 0.000318201 5 6 0.000024441 -0.000022462 0.000029715 6 1 -0.000012176 -0.000000584 0.000004048 7 1 -0.000014439 0.000003833 -0.000010908 8 1 -0.000005064 -0.000007506 -0.000001964 9 14 -0.000024384 -0.000004432 -0.000009824 10 6 0.000038872 -0.000008638 -0.000005038 11 1 -0.000008373 -0.000002185 0.000004504 12 1 -0.000008123 0.000001370 0.000004647 13 1 -0.000005185 -0.000000389 0.000011740 14 6 0.000011031 -0.000012294 0.000003321 15 1 -0.000002489 -0.000001553 -0.000001875 16 1 -0.000004291 -0.000002949 -0.000002132 17 1 -0.000020505 -0.000017298 -0.000006991 18 6 0.000010560 0.000005467 0.000001393 19 6 -0.000024225 -0.000007549 -0.000011897 20 6 0.000009845 -0.000002014 0.000007981 21 6 0.000012096 0.000011267 -0.000006545 22 6 -0.000008240 -0.000005546 -0.000010195 23 6 0.000017118 0.000005279 0.000020581 24 1 0.000004801 0.000000646 -0.000005639 25 1 0.000003399 0.000002702 -0.000000854 26 1 0.000002792 0.000004609 -0.000004184 27 1 0.000003698 0.000001405 -0.000008715 28 1 0.000004652 0.000000830 -0.000008311 29 6 0.000002174 0.000013192 -0.000000812 30 1 -0.000008048 -0.000003606 0.000001277 31 1 -0.000003123 0.000005924 0.000006781 32 1 0.000027891 0.000014435 -0.000015804 33 1 0.000001898 -0.000005212 0.000002315 34 1 -0.000002527 0.000016100 -0.000023907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658650 RMS 0.000540423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584539 RMS 0.000192286 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= -3.02D-06 DEPred=-2.70D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 1.7741D+00 1.1204D-01 Trust test= 1.12D+00 RLast= 3.73D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00045 0.00094 0.00125 0.00217 0.00291 Eigenvalues --- 0.00368 0.01286 0.01625 0.01939 0.02016 Eigenvalues --- 0.02064 0.02138 0.02165 0.02279 0.02376 Eigenvalues --- 0.02397 0.02476 0.02502 0.02822 0.02931 Eigenvalues --- 0.03168 0.03499 0.04046 0.04548 0.04728 Eigenvalues --- 0.04984 0.05205 0.05334 0.05427 0.06030 Eigenvalues --- 0.06802 0.06952 0.08200 0.10180 0.11442 Eigenvalues --- 0.12239 0.12758 0.13320 0.13393 0.13611 Eigenvalues --- 0.13976 0.14391 0.14680 0.14871 0.15027 Eigenvalues --- 0.15389 0.15640 0.15929 0.15955 0.16056 Eigenvalues --- 0.16247 0.16387 0.16457 0.16775 0.17007 Eigenvalues --- 0.17193 0.18631 0.19608 0.19851 0.20095 Eigenvalues --- 0.21131 0.21884 0.22016 0.23329 0.27737 Eigenvalues --- 0.31002 0.32596 0.33565 0.33766 0.33835 Eigenvalues --- 0.33865 0.33995 0.34029 0.34082 0.34155 Eigenvalues --- 0.34248 0.34378 0.34554 0.34596 0.34743 Eigenvalues --- 0.34787 0.34932 0.35109 0.35126 0.35136 Eigenvalues --- 0.35159 0.35270 0.35570 0.41519 0.41659 Eigenvalues --- 0.45519 0.45770 0.46708 0.51538 0.61930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.74048011D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35509 -0.25306 -0.09048 -0.01155 Iteration 1 RMS(Cart)= 0.00287214 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 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 2.53306 -0.00003 0.00000 -0.00002 -0.00002 2.53304 R2 2.83692 0.00000 0.00003 -0.00004 -0.00001 2.83692 R3 2.06238 0.00000 -0.00001 0.00000 -0.00001 2.06237 R4 2.88239 0.00000 -0.00004 0.00011 0.00007 2.88246 R5 2.06518 0.00000 0.00002 -0.00002 0.00000 2.06518 R6 2.08714 0.00001 0.00000 -0.00001 -0.00002 2.08712 R7 2.93596 0.00002 0.00013 0.00007 0.00020 2.93615 R8 3.65891 -0.00002 0.00000 0.00009 0.00009 3.65900 R9 2.07456 -0.00001 -0.00001 -0.00002 -0.00003 2.07453 R10 2.06475 -0.00001 -0.00002 -0.00004 -0.00006 2.06469 R11 2.07351 0.00001 0.00000 0.00001 0.00001 2.07351 R12 3.57989 0.00000 0.00003 -0.00014 -0.00010 3.57979 R13 3.59274 -0.00003 -0.00005 0.00001 -0.00004 3.59270 R14 3.59639 0.00000 0.00000 -0.00004 -0.00004 3.59635 R15 2.07194 0.00000 0.00000 0.00001 0.00001 2.07195 R16 2.06687 0.00001 0.00001 0.00004 0.00005 2.06692 R17 2.07199 0.00000 0.00002 -0.00002 0.00000 2.07199 R18 2.07264 0.00000 0.00000 0.00001 0.00001 2.07265 R19 2.07253 0.00000 0.00000 0.00001 0.00001 2.07254 R20 2.06705 0.00002 -0.00002 0.00000 -0.00002 2.06703 R21 2.66211 -0.00001 -0.00002 0.00000 -0.00002 2.66209 R22 2.65830 0.00000 -0.00001 -0.00002 -0.00003 2.65827 R23 2.63689 0.00001 0.00003 0.00001 0.00004 2.63692 R24 2.05708 0.00000 0.00000 0.00003 0.00003 2.05711 R25 2.63868 0.00000 -0.00001 0.00001 -0.00001 2.63867 R26 2.05478 0.00000 0.00000 0.00000 0.00001 2.05478 R27 2.63603 0.00001 0.00001 0.00001 0.00002 2.63605 R28 2.05426 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63979 -0.00001 -0.00001 -0.00001 -0.00002 2.63977 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05493 0.00000 0.00000 0.00001 0.00001 2.05494 R32 2.07674 0.00000 -0.00001 -0.00004 -0.00005 2.07669 R33 2.07674 0.00000 0.00001 0.00005 0.00006 2.07680 R34 2.05756 0.00001 0.00002 -0.00004 -0.00002 2.05754 A1 2.29191 -0.00007 -0.00019 -0.00016 -0.00035 2.29156 A2 2.01228 0.00003 0.00005 0.00005 0.00010 2.01237 A3 1.97813 0.00004 0.00012 0.00010 0.00022 1.97835 A4 2.35500 -0.00008 0.00000 -0.00007 -0.00007 2.35493 A5 1.98568 0.00004 0.00008 -0.00006 0.00001 1.98570 A6 1.94247 0.00005 -0.00007 0.00012 0.00006 1.94252 A7 1.86801 0.00001 -0.00004 0.00036 0.00031 1.86833 A8 1.87228 0.00026 0.00003 -0.00010 -0.00007 1.87221 A9 2.11550 -0.00023 0.00004 -0.00053 -0.00049 2.11501 A10 1.83977 0.00055 0.00032 -0.00015 0.00017 1.83994 A11 1.84114 -0.00043 -0.00023 0.00093 0.00070 1.84184 A12 1.90878 -0.00005 -0.00007 -0.00043 -0.00049 1.90829 A13 1.92824 0.00000 -0.00004 -0.00002 -0.00006 1.92818 A14 1.95680 -0.00001 -0.00005 -0.00007 -0.00013 1.95667 A15 1.94481 0.00000 -0.00001 0.00002 0.00000 1.94482 A16 1.88227 0.00001 0.00007 0.00002 0.00009 1.88236 A17 1.87013 0.00000 -0.00002 0.00002 0.00000 1.87013 A18 1.87807 0.00001 0.00006 0.00004 0.00010 1.87817 A19 1.94837 0.00000 0.00008 -0.00055 -0.00047 1.94790 A20 1.95748 0.00000 0.00013 0.00067 0.00080 1.95828 A21 1.89202 0.00000 -0.00019 0.00013 -0.00005 1.89197 A22 1.94886 0.00000 -0.00004 -0.00006 -0.00011 1.94875 A23 1.88272 0.00000 -0.00009 0.00040 0.00032 1.88304 A24 1.82798 0.00001 0.00009 -0.00058 -0.00050 1.82748 A25 1.93261 0.00001 -0.00008 0.00023 0.00014 1.93275 A26 1.95350 0.00000 0.00005 -0.00036 -0.00031 1.95319 A27 1.94241 0.00001 0.00011 0.00013 0.00024 1.94265 A28 1.88235 -0.00001 -0.00006 -0.00002 -0.00008 1.88227 A29 1.87968 -0.00001 -0.00004 -0.00003 -0.00006 1.87962 A30 1.87006 0.00000 0.00001 0.00005 0.00006 1.87012 A31 1.91109 0.00000 -0.00003 -0.00045 -0.00048 1.91061 A32 1.92867 0.00001 0.00016 0.00006 0.00022 1.92889 A33 2.00222 -0.00003 -0.00008 0.00045 0.00037 2.00259 A34 1.86927 0.00000 0.00000 0.00000 0.00000 1.86928 A35 1.87849 0.00001 -0.00005 -0.00015 -0.00020 1.87828 A36 1.86883 0.00001 -0.00001 0.00007 0.00007 1.86889 A37 2.11243 -0.00003 -0.00007 -0.00022 -0.00029 2.11214 A38 2.12762 0.00003 0.00007 0.00019 0.00027 2.12789 A39 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 A40 2.12420 0.00000 -0.00001 -0.00001 -0.00001 2.12418 A41 2.09313 0.00000 0.00003 0.00000 0.00004 2.09316 A42 2.06586 0.00000 -0.00003 0.00001 -0.00002 2.06584 A43 2.09434 0.00000 0.00001 -0.00001 0.00000 2.09434 A44 2.09325 0.00000 0.00000 -0.00002 -0.00002 2.09322 A45 2.09559 0.00000 -0.00001 0.00003 0.00002 2.09561 A46 2.08600 0.00000 -0.00002 0.00000 -0.00001 2.08598 A47 2.09830 0.00000 0.00001 0.00000 0.00001 2.09831 A48 2.09888 0.00000 0.00001 0.00000 0.00001 2.09889 A49 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A50 2.09567 0.00000 -0.00001 0.00001 0.00001 2.09568 A51 2.09188 0.00000 0.00000 -0.00002 -0.00002 2.09187 A52 2.12309 0.00000 0.00001 -0.00001 0.00000 2.12308 A53 2.09157 -0.00001 -0.00004 -0.00002 -0.00006 2.09151 A54 2.06852 0.00000 0.00003 0.00003 0.00006 2.06858 A55 1.92320 0.00000 -0.00002 -0.00027 -0.00029 1.92292 A56 1.93750 0.00002 0.00013 0.00038 0.00051 1.93800 A57 1.98035 -0.00003 -0.00012 -0.00023 -0.00035 1.98000 A58 1.85536 0.00000 -0.00003 0.00000 -0.00003 1.85533 A59 1.87742 0.00000 -0.00003 -0.00004 -0.00007 1.87736 A60 1.88471 0.00002 0.00007 0.00017 0.00023 1.88495 D1 0.04892 -0.00035 0.00042 0.00145 0.00187 0.05078 D2 -3.10205 0.00046 0.00067 0.00066 0.00134 -3.10072 D3 -3.14128 -0.00037 0.00003 0.00099 0.00102 -3.14026 D4 -0.00906 0.00044 0.00028 0.00020 0.00048 -0.00858 D5 2.08916 -0.00001 0.00077 0.00549 0.00627 2.09543 D6 -2.14335 0.00000 0.00081 0.00556 0.00637 -2.13698 D7 -0.01711 0.00001 0.00090 0.00590 0.00680 -0.01030 D8 -1.00457 0.00001 0.00116 0.00595 0.00711 -0.99746 D9 1.04610 0.00002 0.00119 0.00602 0.00721 1.05331 D10 -3.11084 0.00004 0.00129 0.00636 0.00765 -3.10320 D11 -1.57080 0.00158 0.00000 0.00000 0.00000 -1.57080 D12 2.74498 0.00083 -0.00036 0.00005 -0.00031 2.74467 D13 0.53766 0.00083 -0.00033 0.00121 0.00088 0.53855 D14 1.58000 0.00079 -0.00025 0.00078 0.00052 1.58053 D15 -0.38741 0.00003 -0.00061 0.00083 0.00022 -0.38719 D16 -2.59472 0.00004 -0.00058 0.00198 0.00141 -2.59332 D17 0.88583 0.00017 -0.00045 0.00060 0.00015 0.88597 D18 2.98589 0.00017 -0.00042 0.00056 0.00014 2.98603 D19 -1.19104 0.00017 -0.00040 0.00057 0.00018 -1.19087 D20 -1.10069 -0.00021 -0.00056 0.00030 -0.00026 -1.10095 D21 0.99937 -0.00021 -0.00053 0.00027 -0.00026 0.99911 D22 3.10563 -0.00021 -0.00051 0.00028 -0.00023 3.10540 D23 -3.07268 0.00004 -0.00042 -0.00050 -0.00092 -3.07360 D24 -0.97262 0.00004 -0.00039 -0.00054 -0.00093 -0.97355 D25 1.13364 0.00004 -0.00037 -0.00052 -0.00089 1.13275 D26 0.64796 0.00024 0.00063 -0.00141 -0.00078 0.64718 D27 -1.55419 0.00025 0.00052 -0.00141 -0.00089 -1.55508 D28 2.71932 0.00024 0.00045 -0.00116 -0.00070 2.71861 D29 2.76938 -0.00029 0.00040 -0.00048 -0.00008 2.76929 D30 0.56722 -0.00028 0.00028 -0.00048 -0.00019 0.56703 D31 -1.44246 -0.00029 0.00022 -0.00023 -0.00001 -1.44246 D32 -1.54271 0.00011 0.00062 -0.00038 0.00024 -1.54247 D33 2.53832 0.00012 0.00050 -0.00038 0.00013 2.53844 D34 0.52864 0.00011 0.00044 -0.00012 0.00032 0.52895 D35 2.99725 0.00001 -0.00044 0.00176 0.00132 2.99857 D36 -1.18498 0.00000 -0.00054 0.00165 0.00111 -1.18387 D37 0.90707 0.00001 -0.00041 0.00156 0.00114 0.90822 D38 -1.07906 0.00000 -0.00024 0.00217 0.00193 -1.07713 D39 1.02189 -0.00001 -0.00033 0.00206 0.00172 1.02361 D40 3.11394 0.00000 -0.00020 0.00196 0.00176 3.11570 D41 0.92037 0.00001 -0.00021 0.00167 0.00146 0.92183 D42 3.02132 0.00000 -0.00031 0.00156 0.00125 3.02258 D43 -1.16981 0.00001 -0.00018 0.00146 0.00129 -1.16853 D44 -3.08984 -0.00001 0.00105 0.00447 0.00552 -3.08432 D45 -1.03488 0.00000 0.00113 0.00424 0.00536 -1.02952 D46 1.07959 0.00000 0.00118 0.00470 0.00589 1.08547 D47 0.99146 0.00000 0.00087 0.00474 0.00560 0.99707 D48 3.04642 0.00001 0.00094 0.00450 0.00545 3.05187 D49 -1.12230 0.00001 0.00100 0.00497 0.00597 -1.11633 D50 -1.04151 0.00000 0.00094 0.00462 0.00557 -1.03595 D51 1.01344 0.00000 0.00102 0.00439 0.00541 1.01885 D52 3.12791 0.00000 0.00108 0.00486 0.00593 3.13384 D53 1.27389 0.00000 0.00100 -0.00162 -0.00062 1.27327 D54 -1.87524 0.00000 0.00102 -0.00193 -0.00091 -1.87615 D55 -2.89687 0.00000 0.00094 -0.00197 -0.00103 -2.89790 D56 0.23718 0.00000 0.00096 -0.00228 -0.00132 0.23586 D57 -0.81876 0.00000 0.00089 -0.00215 -0.00126 -0.82001 D58 2.31530 0.00000 0.00091 -0.00246 -0.00155 2.31375 D59 3.13813 0.00000 -0.00003 -0.00033 -0.00036 3.13777 D60 -0.00358 0.00000 -0.00009 -0.00044 -0.00053 -0.00412 D61 0.00372 0.00000 -0.00005 -0.00003 -0.00008 0.00364 D62 -3.13799 0.00000 -0.00012 -0.00014 -0.00025 -3.13824 D63 -3.13529 0.00000 0.00005 0.00036 0.00042 -3.13487 D64 0.00328 0.00000 0.00008 0.00038 0.00046 0.00374 D65 -0.00095 0.00000 0.00008 0.00006 0.00013 -0.00081 D66 3.13762 0.00000 0.00010 0.00008 0.00018 3.13779 D67 -0.00406 0.00000 -0.00002 -0.00002 -0.00005 -0.00410 D68 3.14122 0.00000 -0.00003 -0.00004 -0.00007 3.14116 D69 3.13766 0.00000 0.00004 0.00008 0.00012 3.13778 D70 -0.00025 0.00000 0.00004 0.00007 0.00010 -0.00015 D71 0.00148 0.00000 0.00007 0.00005 0.00013 0.00161 D72 -3.13862 0.00000 0.00004 0.00006 0.00010 -3.13852 D73 3.13938 0.00000 0.00008 0.00007 0.00015 3.13953 D74 -0.00072 0.00000 0.00005 0.00007 0.00012 -0.00060 D75 0.00123 0.00000 -0.00005 -0.00003 -0.00008 0.00115 D76 -3.13965 0.00000 -0.00005 -0.00002 -0.00007 -3.13972 D77 3.14134 0.00000 -0.00002 -0.00004 -0.00005 3.14129 D78 0.00046 0.00000 -0.00001 -0.00003 -0.00005 0.00041 D79 -0.00149 0.00000 -0.00003 -0.00003 -0.00006 -0.00155 D80 -3.14010 0.00000 -0.00005 -0.00005 -0.00010 -3.14019 D81 3.13939 0.00000 -0.00003 -0.00003 -0.00006 3.13933 D82 0.00079 0.00000 -0.00005 -0.00005 -0.00011 0.00068 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014734 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-4.975146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041739 -0.196341 0.078870 2 6 0 1.287068 -0.309682 0.561633 3 6 0 2.116436 0.450507 1.591632 4 1 0 2.645343 1.255463 1.051145 5 6 0 3.229013 -0.512855 2.089861 6 1 0 3.760969 -0.957970 1.238948 7 1 0 3.965274 -0.002361 2.715208 8 1 0 2.810078 -1.339245 2.677690 9 14 0 1.282807 1.309047 3.113822 10 6 0 -0.161927 0.285435 3.787242 11 1 0 -0.529890 0.706683 4.730272 12 1 0 -1.000231 0.251654 3.085509 13 1 0 0.139940 -0.750785 3.980446 14 6 0 0.758678 3.096324 2.732524 15 1 0 0.346917 3.557693 3.638371 16 1 0 1.626530 3.695467 2.431352 17 1 0 0.010020 3.194884 1.941164 18 6 0 2.579745 1.470564 4.497183 19 6 0 3.626173 2.409184 4.405167 20 6 0 4.582126 2.542904 5.412844 21 6 0 4.513455 1.737693 6.551547 22 6 0 3.486096 0.801608 6.670434 23 6 0 2.535604 0.672731 5.654900 24 1 0 1.744838 -0.064105 5.774308 25 1 0 3.422984 0.171116 7.554092 26 1 0 5.254568 1.840731 7.340121 27 1 0 5.378020 3.276828 5.311743 28 1 0 3.703018 3.052935 3.530708 29 6 0 -1.038380 0.810248 0.350562 30 1 0 -1.318300 1.325934 -0.578617 31 1 0 -1.950783 0.320345 0.718398 32 1 0 -0.749702 1.570762 1.074286 33 1 0 -0.235407 -0.935461 -0.674759 34 1 0 1.851767 -1.141292 0.132854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340429 0.000000 3 C 2.647873 1.525332 0.000000 4 H 3.135571 2.129369 1.104456 0.000000 5 C 3.781928 2.479499 1.553746 2.132265 0.000000 6 H 3.969702 2.645604 2.193783 2.485796 1.097796 7 H 4.730966 3.450380 2.210365 2.468491 1.092586 8 H 3.965324 2.803080 2.205419 3.066806 1.097256 9 Si 3.607960 3.022246 1.936257 2.472653 2.855791 10 C 3.745078 3.585847 3.168420 4.038309 3.875157 11 H 4.772604 4.659601 4.113359 4.890730 4.752725 12 H 3.213453 3.452069 3.461910 4.293772 4.411609 13 H 3.941998 3.633010 3.325067 4.345444 3.629504 14 C 4.289234 4.073431 3.185199 3.126549 4.420605 15 H 5.182273 5.030585 4.120066 4.156533 5.222425 16 H 4.815798 4.433092 3.387463 2.982712 4.516032 17 H 3.869051 3.976926 3.477178 3.390932 4.912368 18 C 5.361113 4.508752 3.114064 3.453368 3.186016 19 C 6.193043 5.257033 3.745891 3.680023 3.749225 20 C 7.521294 6.521419 5.005938 4.942981 4.712833 21 C 8.101376 7.104955 5.657146 5.828964 5.159593 22 C 7.503880 6.586967 5.271950 5.699935 4.772374 23 C 6.169827 5.335292 4.090871 4.641786 3.820463 24 H 5.946096 5.238496 4.230566 4.986025 3.997413 25 H 8.212599 7.327195 6.110323 6.638438 5.510287 26 H 9.167825 8.143294 6.695201 6.833873 6.099793 27 H 8.241466 7.222361 5.697828 5.450334 5.418529 28 H 5.989820 5.095038 3.612463 3.240033 3.874994 29 C 1.501231 2.589691 3.409183 3.776088 4.794414 30 H 2.144602 3.280755 4.156172 4.286205 5.583904 31 H 2.155483 3.302301 4.161941 4.702079 5.422677 32 H 2.177129 2.819098 3.120476 3.409733 4.604675 33 H 1.091359 2.058687 3.548042 4.009689 4.452407 34 H 2.042559 1.092846 2.175295 2.686532 2.474190 6 7 8 9 10 6 H 0.000000 7 H 1.770388 0.000000 8 H 1.766223 1.767243 0.000000 9 Si 3.846532 3.012361 3.088077 0.000000 10 C 4.840348 4.273859 3.564197 1.894341 0.000000 11 H 5.776840 4.976920 4.422024 2.502323 1.096427 12 H 5.248048 4.985769 4.149184 2.516176 1.093766 13 H 4.546492 4.098067 3.028712 2.509998 1.096451 14 C 5.261352 4.459194 4.887281 1.901173 3.140228 15 H 6.148512 5.159334 5.565076 2.491475 3.314929 16 H 5.256628 4.384545 5.177818 2.505776 4.082319 17 H 5.639941 5.144469 5.379696 2.559589 3.449994 18 C 4.231922 2.695298 3.355389 1.903109 3.070067 19 C 4.623942 2.964203 4.207245 2.892964 4.386552 20 C 5.509249 3.759803 5.068758 4.206354 5.499526 21 C 6.004710 4.248033 5.232190 4.736959 5.622244 22 C 5.716004 4.064454 4.580639 4.214435 4.678386 23 C 4.864292 3.337888 3.603771 2.903700 3.303758 24 H 5.043141 3.780509 3.514223 3.029390 2.776034 25 H 6.424182 4.872266 5.141609 5.058778 5.201328 26 H 6.876618 5.142868 6.150288 5.824017 6.661855 27 H 6.093934 4.414853 5.902601 5.047157 6.477928 28 H 4.619836 3.173114 4.562480 3.012036 4.760531 29 C 5.191298 5.593607 4.984623 3.643118 3.585298 30 H 5.858220 6.366303 5.894932 4.516652 4.634712 31 H 5.876154 6.252290 5.409146 4.143874 3.552327 32 H 5.173757 5.234343 4.869403 2.891244 3.059031 33 H 4.431005 5.477981 4.547189 4.657911 4.626601 34 H 2.214070 3.525993 2.726487 3.900519 4.409655 11 12 13 14 15 11 H 0.000000 12 H 1.770174 0.000000 13 H 1.770628 1.762324 0.000000 14 C 3.370725 3.363109 4.091503 0.000000 15 H 3.176366 3.612528 4.326990 1.096798 0.000000 16 H 4.343732 4.380370 4.937490 1.096743 1.764450 17 H 3.776476 3.315529 4.443406 1.093825 1.767948 18 C 3.210557 4.036681 3.339769 3.012209 3.174774 19 C 4.503006 5.272575 4.724364 3.390048 3.558169 20 C 5.474516 6.467536 5.712545 4.702036 4.702717 21 C 5.460344 6.680005 5.650728 5.525320 5.399911 22 C 4.461096 5.768991 4.565382 5.311465 5.161769 23 C 3.202085 4.391037 3.251062 4.191843 4.144846 24 H 2.618876 3.855483 2.503032 4.495917 4.431008 25 H 4.887331 6.288048 4.939557 6.237217 6.021957 26 H 6.446498 7.729774 6.645509 6.558925 6.382472 27 H 6.468938 7.402019 6.740290 5.293702 5.309525 28 H 4.986117 5.492351 5.231259 3.050921 3.395553 29 C 4.410345 2.791668 4.123265 3.758896 4.503020 30 H 5.402718 3.831587 5.217689 4.290894 5.053383 31 H 4.273561 2.551760 4.019875 4.370806 4.928092 32 H 3.763135 2.418228 3.824502 2.711513 3.424179 33 H 5.656652 4.016692 4.673963 5.371506 6.255447 34 H 5.497595 4.335015 4.229280 5.090237 6.052576 16 17 18 19 20 16 H 0.000000 17 H 1.761809 0.000000 18 C 3.182212 4.013727 0.000000 19 C 3.090153 4.445807 1.408718 0.000000 20 C 4.353533 5.777698 2.449056 1.395400 0.000000 21 C 5.398447 6.607569 2.833903 2.417668 1.396325 22 C 5.459141 6.338522 2.447855 2.781251 2.411416 23 C 4.511609 5.150890 1.406696 2.401342 2.782874 24 H 5.032270 5.321992 2.164100 3.395752 3.870059 25 H 6.472307 7.231629 3.426997 3.868586 3.399107 26 H 6.379555 7.647729 3.920969 3.404228 2.158616 27 H 4.748220 6.339002 3.428767 2.154914 1.087343 28 H 2.435823 4.023063 2.167882 1.088576 2.139018 29 C 4.444763 3.052154 5.542680 6.383923 7.760082 30 H 4.831834 3.406861 6.401517 7.103474 8.496685 31 H 5.207958 3.688208 6.010649 7.004138 8.346047 32 H 3.464459 1.991589 4.776137 5.562913 6.942373 33 H 5.878795 4.895206 6.361055 7.204450 8.506854 34 H 5.359856 5.046230 5.138006 5.831557 6.993315 21 22 23 24 25 21 C 0.000000 22 C 1.394940 0.000000 23 C 2.418680 1.396908 0.000000 24 H 3.393497 2.141139 1.087427 0.000000 25 H 2.156012 1.087361 2.155456 2.457465 0.000000 26 H 1.087067 2.157719 3.405430 4.289333 2.487588 27 H 2.157203 3.398844 3.870195 4.957400 4.300668 28 H 3.392954 3.869548 3.397118 4.310933 4.956905 29 C 8.374678 7.772498 6.397520 6.158556 8.497240 30 H 9.220529 8.712397 7.357716 7.188510 9.484425 31 H 8.821614 8.075766 6.679888 6.274364 8.696341 32 H 7.597966 7.060485 5.708040 5.566483 7.833148 33 H 9.050798 8.415393 7.094319 6.802286 9.073165 34 H 7.521486 7.013261 5.852461 5.744368 7.698435 26 27 28 29 30 26 H 0.000000 27 H 2.488360 0.000000 28 H 4.288167 2.455167 0.000000 29 C 9.461343 8.477471 6.133826 0.000000 30 H 10.304078 9.129241 6.714366 1.098937 0.000000 31 H 9.903326 9.140622 6.880523 1.098994 1.758833 32 H 8.682444 7.643016 5.296939 1.088803 1.765030 33 H 10.103730 9.224541 7.007456 2.177969 2.509145 34 H 8.509771 7.666495 5.706494 3.494116 4.079549 31 32 33 34 31 H 0.000000 32 H 1.769970 0.000000 33 H 2.541742 3.099163 0.000000 34 H 4.115657 3.874167 2.247420 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2154519 0.3354708 0.3214374 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8946692791 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000275 0.000117 -0.000318 Rot= 1.000000 -0.000030 0.000019 -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) = -796.927199542 A.U. after 7 cycles NFock= 7 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 0.000744763 0.001373147 -0.001605842 2 6 -0.001548971 -0.001960142 0.002672198 3 6 0.002335191 -0.000623354 -0.001370898 4 1 -0.001529583 0.001223052 0.000329486 5 6 -0.000007737 0.000010444 -0.000019204 6 1 -0.000002116 -0.000003786 -0.000000451 7 1 0.000001762 -0.000000528 -0.000000778 8 1 -0.000003209 -0.000001916 -0.000001990 9 14 -0.000019937 -0.000025361 -0.000005245 10 6 0.000008659 0.000002670 0.000003510 11 1 -0.000002754 0.000001247 0.000004525 12 1 0.000003422 -0.000000482 0.000010892 13 1 0.000002035 0.000004858 -0.000001661 14 6 0.000002593 0.000010362 0.000004456 15 1 -0.000001312 -0.000002782 -0.000003086 16 1 -0.000001580 -0.000005569 0.000001019 17 1 -0.000017836 -0.000019939 -0.000008449 18 6 0.000018671 0.000012606 -0.000009682 19 6 0.000006307 -0.000002352 0.000000640 20 6 0.000002386 0.000001650 -0.000004932 21 6 0.000002632 0.000004035 -0.000008290 22 6 0.000000353 -0.000002271 -0.000000512 23 6 0.000001343 0.000000491 0.000007963 24 1 0.000003834 0.000003320 0.000001611 25 1 0.000005608 0.000003200 -0.000001151 26 1 0.000005023 0.000002431 -0.000003951 27 1 0.000002427 0.000001099 -0.000005437 28 1 -0.000005820 0.000001731 0.000000369 29 6 -0.000007105 -0.000005086 -0.000009541 30 1 -0.000004753 -0.000000772 0.000005533 31 1 0.000002183 0.000006206 -0.000000164 32 1 0.000017134 0.000007676 0.000011001 33 1 -0.000002189 -0.000009744 0.000005805 34 1 -0.000011425 -0.000006143 0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672198 RMS 0.000542969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579051 RMS 0.000191089 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= -6.46D-07 DEPred=-4.98D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.49D-02 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00042 0.00091 0.00155 0.00216 0.00291 Eigenvalues --- 0.00343 0.01288 0.01367 0.01931 0.02036 Eigenvalues --- 0.02060 0.02139 0.02166 0.02272 0.02325 Eigenvalues --- 0.02393 0.02404 0.02505 0.02789 0.02949 Eigenvalues --- 0.03080 0.03495 0.04027 0.04556 0.04639 Eigenvalues --- 0.04969 0.05192 0.05335 0.05423 0.05717 Eigenvalues --- 0.06773 0.06946 0.08282 0.10079 0.11517 Eigenvalues --- 0.12212 0.12727 0.13274 0.13396 0.13630 Eigenvalues --- 0.13990 0.14376 0.14744 0.14890 0.15053 Eigenvalues --- 0.15410 0.15651 0.15930 0.15956 0.16056 Eigenvalues --- 0.16229 0.16365 0.16461 0.16764 0.17015 Eigenvalues --- 0.17175 0.18648 0.19606 0.19848 0.20086 Eigenvalues --- 0.21106 0.21887 0.22016 0.23327 0.27830 Eigenvalues --- 0.30611 0.32585 0.33566 0.33722 0.33842 Eigenvalues --- 0.33872 0.33996 0.34030 0.34075 0.34195 Eigenvalues --- 0.34255 0.34381 0.34558 0.34585 0.34727 Eigenvalues --- 0.34752 0.34941 0.35113 0.35125 0.35136 Eigenvalues --- 0.35160 0.35259 0.35551 0.41513 0.41682 Eigenvalues --- 0.45521 0.45767 0.46717 0.49713 0.61030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.66821051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07019 0.19217 -0.16015 -0.09497 -0.00723 Iteration 1 RMS(Cart)= 0.00207497 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53304 -0.00002 0.00000 -0.00002 -0.00002 2.53303 R2 2.83692 -0.00001 0.00002 -0.00004 -0.00001 2.83690 R3 2.06237 0.00000 -0.00001 0.00000 -0.00001 2.06236 R4 2.88246 0.00000 -0.00004 0.00009 0.00005 2.88251 R5 2.06518 0.00000 0.00001 -0.00001 -0.00001 2.06517 R6 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 R7 2.93615 -0.00002 0.00011 -0.00004 0.00007 2.93622 R8 3.65900 -0.00001 0.00001 -0.00001 0.00000 3.65899 R9 2.07453 0.00000 -0.00001 0.00000 -0.00001 2.07452 R10 2.06469 0.00000 -0.00002 0.00001 -0.00001 2.06468 R11 2.07351 0.00000 -0.00001 0.00001 0.00000 2.07352 R12 3.57979 -0.00001 0.00002 -0.00010 -0.00008 3.57971 R13 3.59270 -0.00001 -0.00005 0.00002 -0.00002 3.59267 R14 3.59635 0.00001 -0.00001 0.00004 0.00003 3.59639 R15 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R16 2.06692 -0.00001 0.00001 0.00002 0.00003 2.06695 R17 2.07199 0.00000 0.00002 -0.00002 -0.00001 2.07198 R18 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R19 2.07254 0.00000 0.00001 -0.00001 -0.00001 2.07254 R20 2.06703 0.00002 -0.00002 -0.00001 -0.00002 2.06701 R21 2.66209 0.00000 -0.00001 -0.00001 -0.00002 2.66207 R22 2.65827 0.00001 -0.00001 0.00001 0.00000 2.65827 R23 2.63692 0.00000 0.00002 -0.00001 0.00001 2.63694 R24 2.05711 0.00000 0.00001 -0.00001 0.00000 2.05711 R25 2.63867 0.00000 -0.00001 -0.00001 -0.00001 2.63866 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63605 0.00000 0.00001 0.00001 0.00002 2.63607 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63977 0.00000 0.00000 -0.00001 -0.00002 2.63976 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07669 0.00000 -0.00001 0.00001 0.00000 2.07669 R33 2.07680 -0.00001 0.00001 -0.00004 -0.00003 2.07677 R34 2.05754 0.00002 0.00002 -0.00001 0.00001 2.05755 A1 2.29156 -0.00005 -0.00022 -0.00007 -0.00029 2.29126 A2 2.01237 0.00002 0.00007 0.00001 0.00007 2.01245 A3 1.97835 0.00003 0.00015 0.00006 0.00021 1.97856 A4 2.35493 -0.00006 -0.00005 -0.00006 -0.00012 2.35482 A5 1.98570 0.00003 0.00009 -0.00006 0.00003 1.98573 A6 1.94252 0.00004 -0.00003 0.00012 0.00008 1.94261 A7 1.86833 0.00001 -0.00001 0.00013 0.00012 1.86845 A8 1.87221 0.00022 -0.00001 -0.00012 -0.00013 1.87208 A9 2.11501 -0.00019 0.00006 -0.00009 -0.00003 2.11498 A10 1.83994 0.00054 0.00022 -0.00041 -0.00019 1.83974 A11 1.84184 -0.00045 -0.00018 0.00070 0.00052 1.84236 A12 1.90829 -0.00002 -0.00004 -0.00026 -0.00029 1.90800 A13 1.92818 0.00000 -0.00004 0.00002 -0.00003 1.92816 A14 1.95667 0.00000 -0.00002 0.00000 -0.00001 1.95665 A15 1.94482 0.00000 -0.00005 0.00004 -0.00001 1.94481 A16 1.88236 0.00000 0.00006 -0.00004 0.00002 1.88238 A17 1.87013 0.00000 -0.00001 -0.00001 -0.00002 1.87011 A18 1.87817 0.00000 0.00006 -0.00001 0.00006 1.87822 A19 1.94790 0.00001 0.00011 -0.00044 -0.00033 1.94757 A20 1.95828 0.00000 0.00015 0.00053 0.00068 1.95896 A21 1.89197 0.00000 -0.00022 0.00002 -0.00021 1.89176 A22 1.94875 -0.00001 -0.00003 -0.00015 -0.00018 1.94857 A23 1.88304 0.00000 -0.00001 0.00026 0.00025 1.88329 A24 1.82748 0.00001 -0.00002 -0.00021 -0.00022 1.82726 A25 1.93275 0.00000 -0.00003 0.00017 0.00014 1.93289 A26 1.95319 0.00000 0.00001 -0.00020 -0.00019 1.95300 A27 1.94265 -0.00001 0.00010 0.00002 0.00011 1.94276 A28 1.88227 0.00000 -0.00007 0.00003 -0.00004 1.88223 A29 1.87962 0.00000 -0.00003 0.00003 0.00000 1.87961 A30 1.87012 0.00000 0.00002 -0.00005 -0.00003 1.87009 A31 1.91061 0.00000 -0.00007 -0.00027 -0.00035 1.91026 A32 1.92889 0.00000 0.00011 0.00010 0.00021 1.92910 A33 2.00259 -0.00003 0.00001 0.00007 0.00007 2.00266 A34 1.86928 0.00000 -0.00001 0.00003 0.00002 1.86930 A35 1.87828 0.00001 -0.00006 -0.00002 -0.00008 1.87821 A36 1.86889 0.00002 0.00003 0.00010 0.00013 1.86902 A37 2.11214 0.00000 -0.00012 -0.00002 -0.00013 2.11201 A38 2.12789 0.00000 0.00011 0.00002 0.00012 2.12801 A39 2.04313 0.00000 0.00001 0.00000 0.00001 2.04314 A40 2.12418 0.00000 -0.00001 0.00001 0.00000 2.12418 A41 2.09316 0.00000 0.00003 -0.00003 -0.00001 2.09316 A42 2.06584 0.00000 -0.00002 0.00003 0.00001 2.06585 A43 2.09434 0.00000 0.00000 -0.00001 0.00000 2.09434 A44 2.09322 0.00000 0.00000 -0.00001 -0.00001 2.09322 A45 2.09561 0.00000 0.00000 0.00002 0.00001 2.09563 A46 2.08598 0.00000 -0.00001 0.00001 0.00000 2.08599 A47 2.09831 0.00000 0.00000 -0.00001 0.00000 2.09831 A48 2.09889 0.00000 0.00001 -0.00001 0.00000 2.09889 A49 2.09564 0.00000 0.00001 -0.00001 -0.00001 2.09564 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09187 0.00000 0.00000 0.00001 0.00001 2.09187 A52 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A53 2.09151 0.00000 -0.00003 -0.00001 -0.00004 2.09148 A54 2.06858 0.00000 0.00003 0.00001 0.00004 2.06862 A55 1.92292 0.00001 0.00000 0.00004 0.00005 1.92296 A56 1.93800 0.00001 0.00013 0.00007 0.00020 1.93820 A57 1.98000 -0.00002 -0.00015 -0.00016 -0.00030 1.97970 A58 1.85533 0.00000 -0.00003 0.00004 0.00001 1.85534 A59 1.87736 0.00000 -0.00002 -0.00001 -0.00004 1.87732 A60 1.88495 0.00001 0.00007 0.00002 0.00010 1.88504 D1 0.05078 -0.00039 0.00044 0.00024 0.00067 0.05146 D2 -3.10072 0.00042 0.00051 -0.00015 0.00036 -3.10035 D3 -3.14026 -0.00039 0.00009 0.00018 0.00027 -3.13999 D4 -0.00858 0.00042 0.00017 -0.00021 -0.00004 -0.00862 D5 2.09543 -0.00001 0.00067 -0.00116 -0.00049 2.09494 D6 -2.13698 0.00000 0.00071 -0.00104 -0.00033 -2.13731 D7 -0.01030 0.00000 0.00080 -0.00107 -0.00027 -0.01057 D8 -0.99746 0.00000 0.00101 -0.00110 -0.00009 -0.99755 D9 1.05331 0.00001 0.00105 -0.00098 0.00007 1.05338 D10 -3.10320 0.00001 0.00114 -0.00101 0.00013 -3.10307 D11 -1.57080 0.00158 0.00000 0.00000 0.00000 -1.57080 D12 2.74467 0.00085 -0.00023 0.00046 0.00023 2.74490 D13 0.53855 0.00083 -0.00021 0.00102 0.00080 0.53935 D14 1.58053 0.00078 -0.00007 0.00038 0.00031 1.58083 D15 -0.38719 0.00005 -0.00031 0.00084 0.00053 -0.38666 D16 -2.59332 0.00003 -0.00029 0.00140 0.00111 -2.59221 D17 0.88597 0.00015 -0.00007 0.00023 0.00016 0.88613 D18 2.98603 0.00015 -0.00004 0.00020 0.00016 2.98619 D19 -1.19087 0.00015 0.00000 0.00022 0.00022 -1.19065 D20 -1.10095 -0.00021 -0.00015 0.00032 0.00017 -1.10077 D21 0.99911 -0.00021 -0.00012 0.00029 0.00017 0.99928 D22 3.10540 -0.00021 -0.00008 0.00030 0.00023 3.10563 D23 -3.07360 0.00005 -0.00004 -0.00016 -0.00020 -3.07380 D24 -0.97355 0.00006 0.00000 -0.00020 -0.00020 -0.97375 D25 1.13275 0.00006 0.00003 -0.00018 -0.00015 1.13260 D26 0.64718 0.00023 0.00058 0.00031 0.00089 0.64807 D27 -1.55508 0.00024 0.00042 0.00043 0.00086 -1.55423 D28 2.71861 0.00023 0.00049 0.00038 0.00087 2.71948 D29 2.76929 -0.00029 0.00045 0.00104 0.00149 2.77078 D30 0.56703 -0.00028 0.00029 0.00117 0.00146 0.56849 D31 -1.44246 -0.00028 0.00036 0.00111 0.00147 -1.44099 D32 -1.54247 0.00010 0.00059 0.00081 0.00140 -1.54108 D33 2.53844 0.00011 0.00043 0.00093 0.00136 2.53981 D34 0.52895 0.00010 0.00050 0.00087 0.00138 0.53033 D35 2.99857 0.00000 0.00016 0.00025 0.00041 2.99898 D36 -1.18387 0.00000 0.00006 0.00027 0.00033 -1.18354 D37 0.90822 0.00000 0.00016 0.00008 0.00024 0.90846 D38 -1.07713 -0.00001 0.00042 0.00050 0.00091 -1.07622 D39 1.02361 0.00000 0.00032 0.00052 0.00083 1.02445 D40 3.11570 -0.00001 0.00041 0.00033 0.00075 3.11645 D41 0.92183 0.00000 0.00038 0.00032 0.00070 0.92253 D42 3.02258 0.00000 0.00027 0.00034 0.00062 3.02319 D43 -1.16853 0.00000 0.00037 0.00016 0.00053 -1.16799 D44 -3.08432 0.00000 0.00181 0.00135 0.00315 -3.08117 D45 -1.02952 0.00000 0.00181 0.00128 0.00309 -1.02643 D46 1.08547 0.00000 0.00193 0.00153 0.00346 1.08894 D47 0.99707 0.00000 0.00157 0.00163 0.00320 1.00026 D48 3.05187 0.00000 0.00157 0.00156 0.00314 3.05500 D49 -1.11633 0.00000 0.00170 0.00181 0.00351 -1.11282 D50 -1.03595 0.00000 0.00161 0.00151 0.00312 -1.03283 D51 1.01885 0.00000 0.00161 0.00145 0.00305 1.02191 D52 3.13384 0.00000 0.00173 0.00170 0.00343 3.13727 D53 1.27327 0.00000 -0.00031 0.00089 0.00058 1.27385 D54 -1.87615 0.00000 -0.00040 0.00091 0.00050 -1.87565 D55 -2.89790 0.00001 -0.00031 0.00052 0.00021 -2.89768 D56 0.23586 0.00001 -0.00041 0.00054 0.00013 0.23600 D57 -0.82001 0.00000 -0.00036 0.00037 0.00001 -0.82000 D58 2.31375 0.00000 -0.00046 0.00039 -0.00007 2.31368 D59 3.13777 0.00000 -0.00016 0.00012 -0.00004 3.13773 D60 -0.00412 0.00000 -0.00024 0.00024 0.00000 -0.00412 D61 0.00364 0.00000 -0.00007 0.00011 0.00004 0.00368 D62 -3.13824 0.00000 -0.00015 0.00022 0.00007 -3.13817 D63 -3.13487 0.00000 0.00018 -0.00013 0.00005 -3.13482 D64 0.00374 0.00000 0.00019 -0.00012 0.00007 0.00381 D65 -0.00081 0.00000 0.00009 -0.00011 -0.00003 -0.00084 D66 3.13779 0.00000 0.00010 -0.00011 0.00000 3.13779 D67 -0.00410 0.00000 0.00000 -0.00004 -0.00003 -0.00414 D68 3.14116 0.00000 -0.00002 0.00000 -0.00002 3.14114 D69 3.13778 0.00000 0.00008 -0.00015 -0.00007 3.13771 D70 -0.00015 0.00000 0.00006 -0.00011 -0.00005 -0.00020 D71 0.00161 0.00000 0.00005 -0.00003 0.00002 0.00163 D72 -3.13852 0.00000 0.00003 0.00001 0.00003 -3.13849 D73 3.13953 0.00000 0.00007 -0.00007 0.00000 3.13954 D74 -0.00060 0.00000 0.00005 -0.00003 0.00002 -0.00058 D75 0.00115 0.00000 -0.00004 0.00003 -0.00001 0.00115 D76 -3.13972 0.00000 -0.00005 0.00005 0.00000 -3.13972 D77 3.14129 0.00000 -0.00001 -0.00001 -0.00002 3.14126 D78 0.00041 0.00000 -0.00002 0.00001 -0.00001 0.00040 D79 -0.00155 0.00000 -0.00003 0.00005 0.00001 -0.00154 D80 -3.14019 0.00000 -0.00005 0.00004 -0.00001 -3.14020 D81 3.13933 0.00000 -0.00002 0.00002 0.00000 3.13933 D82 0.00068 0.00000 -0.00004 0.00002 -0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008178 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-2.066336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041998 -0.195571 0.078221 2 6 0 1.286912 -0.310007 0.561772 3 6 0 2.116280 0.449765 1.592118 4 1 0 2.646333 1.254113 1.051856 5 6 0 3.227808 -0.514508 2.091042 6 1 0 3.759921 -0.960019 1.240442 7 1 0 3.964074 -0.004593 2.716846 8 1 0 2.807835 -1.340598 2.678554 9 14 0 1.282481 1.308393 3.114164 10 6 0 -0.161698 0.284031 3.787514 11 1 0 -0.530339 0.705245 4.730297 12 1 0 -0.999713 0.249596 3.085439 13 1 0 0.140678 -0.751974 3.981056 14 6 0 0.757284 3.095518 2.733687 15 1 0 0.348583 3.557057 3.640832 16 1 0 1.624079 3.694625 2.429426 17 1 0 0.005844 3.193811 1.944953 18 6 0 2.579756 1.470516 4.497162 19 6 0 3.625433 2.409925 4.404847 20 6 0 4.581673 2.544258 5.412182 21 6 0 4.514011 1.738905 6.550836 22 6 0 3.487382 0.802041 6.670021 23 6 0 2.536620 0.672555 5.654830 24 1 0 1.746432 -0.064872 5.774423 25 1 0 3.425061 0.171433 7.553652 26 1 0 5.255326 1.842435 7.339155 27 1 0 5.376984 3.278783 5.310839 28 1 0 3.701436 3.053843 3.530442 29 6 0 -1.036760 0.812791 0.348696 30 1 0 -1.315258 1.328523 -0.580886 31 1 0 -1.950209 0.324673 0.716264 32 1 0 -0.747056 1.573169 1.072159 33 1 0 -0.235576 -0.934750 -0.675188 34 1 0 1.850971 -1.142467 0.133808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340420 0.000000 3 C 2.647826 1.525358 0.000000 4 H 3.135619 2.129478 1.104452 0.000000 5 C 3.781871 2.479429 1.553783 2.132145 0.000000 6 H 3.969646 2.645540 2.193792 2.485563 1.097790 7 H 4.730908 3.450336 2.210384 2.468395 1.092580 8 H 3.965182 2.802872 2.205446 3.066718 1.097257 9 Si 3.607999 3.022242 1.936257 2.473086 2.855529 10 C 3.745713 3.585633 3.168031 4.038555 3.873556 11 H 4.772928 4.659371 4.113153 4.891158 4.751540 12 H 3.213517 3.451189 3.461140 4.293968 4.409605 13 H 3.943531 3.633276 3.324786 4.345446 3.627522 14 C 4.288870 4.073736 3.185916 3.128552 4.421399 15 H 5.183475 5.031427 4.120346 4.157644 5.222014 16 H 4.812979 4.431579 3.387102 2.983086 4.516996 17 H 3.869614 3.978828 3.479688 3.395914 4.914675 18 C 5.361259 4.508770 3.113844 3.452738 3.185860 19 C 6.192682 5.256990 3.745827 3.679279 3.750215 20 C 7.521067 6.521408 5.005792 4.941908 4.713700 21 C 8.101594 7.105005 5.656844 5.827695 5.159646 22 C 7.504514 6.587065 5.271539 5.698729 4.771554 23 C 6.170522 5.335395 4.090471 4.640864 3.819351 24 H 5.947175 5.238605 4.230049 4.985197 3.995491 25 H 8.213517 7.327336 6.109850 6.637166 5.509041 26 H 9.168065 8.143356 6.694892 6.832503 6.099894 27 H 8.240965 7.222309 5.697756 5.449283 5.419881 28 H 5.988990 5.094940 3.612623 3.239701 3.876767 29 C 1.501223 2.589504 3.408746 3.775496 4.794167 30 H 2.144629 3.280509 4.155673 4.285509 5.583495 31 H 2.155607 3.302368 4.161622 4.701561 5.422739 32 H 2.176915 2.818488 3.119469 3.408415 4.603918 33 H 1.091356 2.058723 3.548067 4.009887 4.452377 34 H 2.042568 1.092843 2.175375 2.686821 2.474021 6 7 8 9 10 6 H 0.000000 7 H 1.770392 0.000000 8 H 1.766203 1.767276 0.000000 9 Si 3.846328 3.012098 3.087655 0.000000 10 C 4.838836 4.272192 3.561930 1.894299 0.000000 11 H 5.775684 4.975701 4.420241 2.502396 1.096429 12 H 5.246074 4.983939 4.146287 2.516006 1.093785 13 H 4.544576 4.095749 3.026007 2.510045 1.096447 14 C 5.262413 4.460322 4.887425 1.901160 3.139990 15 H 6.148421 5.158573 5.564254 2.491191 3.315810 16 H 5.257491 4.386616 5.178495 2.505925 4.082347 17 H 5.643026 5.147154 5.380539 2.559621 3.448177 18 C 4.231609 2.694774 3.355848 1.903126 3.070329 19 C 4.624724 2.965455 4.208917 2.892864 4.386672 20 C 5.509868 3.760705 5.070634 4.206295 5.499795 21 C 6.004425 4.247551 5.233445 4.736965 5.622710 22 C 5.714845 4.062694 4.580884 4.214511 4.678992 23 C 4.862981 3.335851 3.603410 2.903814 3.304352 24 H 5.041072 3.777611 3.512614 3.029535 2.776779 25 H 6.422533 4.869929 5.141379 5.058891 5.202049 26 H 6.876357 5.142430 6.151675 5.824023 6.662351 27 H 6.095118 4.416523 5.904925 5.047056 6.478122 28 H 4.621537 3.175681 4.564576 3.011848 4.760436 29 C 5.190975 5.593263 4.984600 3.643119 3.587588 30 H 5.857654 6.365814 5.894748 4.516863 4.637303 31 H 5.876289 6.252158 5.409500 4.143418 3.554293 32 H 5.172833 5.233457 4.869065 2.891178 3.062299 33 H 4.431058 5.477969 4.546938 4.657830 4.626726 34 H 2.214050 3.525911 2.725909 3.900310 4.408549 11 12 13 14 15 11 H 0.000000 12 H 1.770166 0.000000 13 H 1.770625 1.762317 0.000000 14 C 3.370137 3.363041 4.091372 0.000000 15 H 3.176832 3.614645 4.327438 1.096798 0.000000 16 H 4.344182 4.379825 4.937638 1.096739 1.764461 17 H 3.773406 3.313647 4.442197 1.093812 1.767887 18 C 3.211336 4.036856 3.339900 3.011956 3.172552 19 C 4.503587 5.272556 4.724482 3.389556 3.554909 20 C 5.475363 6.467695 5.712767 4.701507 4.699201 21 C 5.461528 6.680432 5.651044 5.524854 5.396720 22 C 4.462509 5.769615 4.565734 5.311139 5.159279 23 C 3.203446 4.391619 3.251360 4.191642 4.142951 24 H 2.620490 3.856273 2.503342 4.495837 4.429962 25 H 4.888914 6.288852 4.939969 6.236935 6.019744 26 H 6.447733 7.730249 6.645857 6.558424 6.379157 27 H 6.469667 7.402071 6.740492 5.293102 5.305769 28 H 4.986330 5.492052 5.231281 3.050342 3.392202 29 C 4.412080 2.794337 4.126607 3.757342 4.504257 30 H 5.404927 3.834786 5.221066 4.290000 5.055456 31 H 4.274731 2.553834 4.023660 4.367848 4.928067 32 H 3.765930 2.422597 3.828321 2.709477 3.425539 33 H 5.656477 4.016079 4.674995 5.371151 6.256644 34 H 5.496580 4.333170 4.228346 5.090780 6.053257 16 17 18 19 20 16 H 0.000000 17 H 1.761878 0.000000 18 C 3.183632 4.013545 0.000000 19 C 3.091628 4.446008 1.408706 0.000000 20 C 4.355173 5.777699 2.449052 1.395407 0.000000 21 C 5.400237 6.607153 2.833893 2.417665 1.396318 22 C 5.460914 6.337818 2.447848 2.781252 2.411421 23 C 4.513188 5.150218 1.406697 2.401339 2.782875 24 H 5.033666 5.321044 2.164079 3.395733 3.870061 25 H 6.474111 7.230720 3.426994 3.868587 3.399110 26 H 6.381379 7.647267 3.920959 3.404226 2.158609 27 H 4.749712 6.339208 3.428759 2.154917 1.087344 28 H 2.436852 4.023776 2.167866 1.088573 2.139027 29 C 4.440098 3.050298 5.542704 6.382731 7.759101 30 H 4.827020 3.406534 6.401396 7.101929 8.495214 31 H 5.202598 3.683446 6.010718 7.002978 8.345279 32 H 3.459051 1.988746 4.775863 5.561082 6.940761 33 H 5.876058 4.895758 6.361179 7.204235 8.506788 34 H 5.358992 5.048569 5.137866 5.831808 6.993562 21 22 23 24 25 21 C 0.000000 22 C 1.394950 0.000000 23 C 2.418678 1.396900 0.000000 24 H 3.393512 2.141154 1.087427 0.000000 25 H 2.156020 1.087361 2.155452 2.457496 0.000000 26 H 1.087066 2.157726 3.405427 4.289352 2.487595 27 H 2.157206 3.398856 3.870197 4.957403 4.300679 28 H 3.392951 3.869547 3.397110 4.310902 4.956904 29 C 8.374681 7.773489 6.398732 6.160760 8.498857 30 H 9.220100 8.713104 7.358764 7.190650 9.485789 31 H 8.822042 8.077283 6.681474 6.277091 8.698671 32 H 7.597512 7.061244 5.709160 5.568837 7.834614 33 H 9.051101 8.415994 7.094901 6.803126 9.074012 34 H 7.521458 7.012919 5.852017 5.743577 7.697933 26 27 28 29 30 26 H 0.000000 27 H 2.488366 0.000000 28 H 4.288168 2.455173 0.000000 29 C 9.461344 8.475854 6.131584 0.000000 30 H 10.303578 9.126995 6.711704 1.098937 0.000000 31 H 9.903838 9.139182 6.878158 1.098978 1.758827 32 H 8.681954 7.640641 5.293830 1.088807 1.765010 33 H 10.104081 9.224273 7.006872 2.178104 2.509385 34 H 8.509777 7.666934 5.707045 3.494024 4.079410 31 32 33 34 31 H 0.000000 32 H 1.770022 0.000000 33 H 2.542096 3.099111 0.000000 34 H 4.115911 3.873619 2.247509 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2155350 0.3354709 0.3214357 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.9004424505 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000038 -0.000195 0.000042 Rot= 1.000000 -0.000005 -0.000015 -0.000037 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) = -796.927199737 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 0.000747232 0.001389267 -0.001623199 2 6 -0.001555346 -0.001966965 0.002688343 3 6 0.002358858 -0.000652055 -0.001391336 4 1 -0.001550709 0.001242734 0.000337389 5 6 -0.000013905 0.000012673 -0.000018106 6 1 -0.000000382 -0.000003360 -0.000002038 7 1 0.000004542 -0.000001255 -0.000000307 8 1 -0.000001066 -0.000002726 0.000002154 9 14 -0.000004624 -0.000027400 0.000001012 10 6 -0.000008420 0.000002482 0.000002314 11 1 0.000002028 0.000002785 0.000003804 12 1 0.000003186 0.000000089 0.000003856 13 1 0.000005484 0.000004752 -0.000002961 14 6 0.000002539 0.000014957 0.000009688 15 1 -0.000001187 -0.000000512 -0.000002833 16 1 -0.000001302 -0.000005208 -0.000001418 17 1 -0.000004578 -0.000002304 -0.000000889 18 6 0.000013956 0.000014068 -0.000008211 19 6 0.000014177 0.000001156 0.000002455 20 6 -0.000000835 0.000003638 -0.000009102 21 6 0.000000830 -0.000000226 -0.000006503 22 6 0.000004087 0.000001078 0.000002187 23 6 -0.000004668 -0.000001334 -0.000001264 24 1 0.000001669 0.000001533 0.000003599 25 1 0.000005441 0.000003502 -0.000001071 26 1 0.000005688 0.000001372 -0.000003976 27 1 0.000002066 0.000000634 -0.000003889 28 1 -0.000004907 0.000000899 -0.000001883 29 6 0.000005201 -0.000003924 0.000001442 30 1 -0.000003715 -0.000004673 0.000003572 31 1 -0.000001244 -0.000002613 0.000005668 32 1 -0.000004350 -0.000008283 -0.000000323 33 1 -0.000005982 -0.000007631 0.000004993 34 1 -0.000009763 -0.000007148 0.000006832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688343 RMS 0.000547993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568357 RMS 0.000189481 Search for a local minimum. Step number 7 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 7 DE= -1.95D-07 DEPred=-2.07D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.09D-02 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.00092 0.00152 0.00217 0.00290 Eigenvalues --- 0.00355 0.01266 0.01302 0.01960 0.02028 Eigenvalues --- 0.02064 0.02138 0.02168 0.02281 0.02319 Eigenvalues --- 0.02389 0.02412 0.02503 0.02766 0.02928 Eigenvalues --- 0.03076 0.03474 0.03947 0.04554 0.04727 Eigenvalues --- 0.04960 0.05211 0.05335 0.05422 0.05660 Eigenvalues --- 0.06790 0.06947 0.08288 0.10209 0.11541 Eigenvalues --- 0.12216 0.12736 0.13310 0.13409 0.13646 Eigenvalues --- 0.14031 0.14403 0.14781 0.14873 0.15101 Eigenvalues --- 0.15419 0.15666 0.15929 0.15954 0.16060 Eigenvalues --- 0.16240 0.16390 0.16540 0.16727 0.17009 Eigenvalues --- 0.17213 0.18644 0.19623 0.19877 0.20089 Eigenvalues --- 0.21256 0.21892 0.22018 0.23327 0.27710 Eigenvalues --- 0.30677 0.32583 0.33565 0.33710 0.33837 Eigenvalues --- 0.33876 0.33996 0.34030 0.34075 0.34225 Eigenvalues --- 0.34259 0.34376 0.34554 0.34580 0.34718 Eigenvalues --- 0.34751 0.34935 0.35113 0.35125 0.35136 Eigenvalues --- 0.35160 0.35271 0.35568 0.41517 0.41683 Eigenvalues --- 0.45522 0.45772 0.46718 0.50516 0.61399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.06153760D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16122 -0.11114 -0.16030 0.07798 0.03224 Iteration 1 RMS(Cart)= 0.00041055 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53303 0.00000 -0.00001 0.00000 0.00000 2.53302 R2 2.83690 -0.00001 -0.00001 -0.00004 -0.00005 2.83685 R3 2.06236 0.00000 0.00000 0.00001 0.00001 2.06237 R4 2.88251 0.00001 0.00003 0.00002 0.00005 2.88256 R5 2.06517 0.00000 -0.00001 0.00000 -0.00001 2.06517 R6 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08710 R7 2.93622 -0.00001 -0.00002 0.00001 -0.00001 2.93622 R8 3.65899 0.00000 0.00001 -0.00001 0.00000 3.65900 R9 2.07452 0.00000 0.00000 0.00000 0.00000 2.07453 R10 2.06468 0.00000 0.00000 0.00001 0.00001 2.06469 R11 2.07352 0.00000 0.00000 0.00001 0.00001 2.07353 R12 3.57971 0.00000 -0.00003 -0.00001 -0.00004 3.57967 R13 3.59267 0.00001 0.00001 0.00003 0.00004 3.59271 R14 3.59639 0.00001 0.00000 0.00002 0.00002 3.59641 R15 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R16 2.06695 0.00000 0.00000 -0.00001 0.00000 2.06695 R17 2.07198 0.00000 -0.00001 0.00000 -0.00001 2.07197 R18 2.07265 0.00000 0.00000 -0.00001 -0.00001 2.07264 R19 2.07254 0.00000 0.00000 -0.00001 -0.00001 2.07253 R20 2.06701 0.00000 0.00000 0.00000 0.00001 2.06701 R21 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R22 2.65827 0.00000 0.00000 0.00001 0.00001 2.65828 R23 2.63694 -0.00001 0.00000 -0.00001 -0.00001 2.63693 R24 2.05711 0.00000 0.00000 0.00000 0.00000 2.05710 R25 2.63866 0.00000 0.00000 0.00000 0.00000 2.63866 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63607 0.00000 0.00000 0.00000 0.00000 2.63607 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07669 0.00000 0.00000 -0.00001 -0.00001 2.07668 R33 2.07677 0.00000 0.00000 0.00001 0.00000 2.07677 R34 2.05755 -0.00001 0.00000 -0.00001 -0.00001 2.05754 A1 2.29126 0.00001 -0.00002 -0.00003 -0.00005 2.29121 A2 2.01245 0.00000 0.00001 0.00001 0.00002 2.01246 A3 1.97856 0.00000 0.00001 0.00003 0.00004 1.97860 A4 2.35482 0.00002 -0.00004 0.00001 -0.00003 2.35478 A5 1.98573 0.00000 -0.00001 0.00000 -0.00001 1.98572 A6 1.94261 0.00000 0.00005 -0.00001 0.00004 1.94264 A7 1.86845 0.00002 0.00005 0.00006 0.00012 1.86856 A8 1.87208 0.00019 -0.00003 -0.00010 -0.00014 1.87194 A9 2.11498 -0.00015 -0.00006 0.00003 -0.00003 2.11495 A10 1.83974 0.00056 -0.00015 -0.00001 -0.00016 1.83958 A11 1.84236 -0.00048 0.00023 -0.00003 0.00019 1.84255 A12 1.90800 -0.00002 -0.00005 0.00005 0.00000 1.90800 A13 1.92816 0.00000 0.00000 -0.00002 -0.00002 1.92814 A14 1.95665 0.00000 0.00001 0.00004 0.00004 1.95670 A15 1.94481 0.00000 0.00001 0.00002 0.00003 1.94484 A16 1.88238 0.00000 -0.00001 -0.00001 -0.00002 1.88236 A17 1.87011 0.00000 0.00001 -0.00003 -0.00002 1.87008 A18 1.87822 0.00000 -0.00001 -0.00001 -0.00002 1.87821 A19 1.94757 0.00000 -0.00010 0.00005 -0.00005 1.94752 A20 1.95896 0.00001 0.00010 0.00003 0.00013 1.95910 A21 1.89176 0.00000 0.00004 -0.00007 -0.00004 1.89172 A22 1.94857 0.00000 -0.00004 -0.00005 -0.00009 1.94848 A23 1.88329 0.00001 0.00007 0.00005 0.00012 1.88341 A24 1.82726 0.00000 -0.00007 0.00000 -0.00007 1.82719 A25 1.93289 0.00000 0.00005 0.00000 0.00004 1.93294 A26 1.95300 0.00000 -0.00006 -0.00002 -0.00008 1.95293 A27 1.94276 -0.00001 0.00000 -0.00004 -0.00004 1.94272 A28 1.88223 0.00000 0.00001 0.00001 0.00002 1.88225 A29 1.87961 0.00001 0.00001 0.00004 0.00005 1.87966 A30 1.87009 0.00000 -0.00001 0.00002 0.00001 1.87010 A31 1.91026 0.00000 -0.00007 0.00002 -0.00005 1.91021 A32 1.92910 0.00000 0.00001 0.00000 0.00001 1.92911 A33 2.00266 0.00000 0.00003 -0.00004 0.00000 2.00266 A34 1.86930 0.00000 0.00001 0.00002 0.00003 1.86933 A35 1.87821 0.00000 -0.00001 -0.00001 -0.00002 1.87818 A36 1.86902 0.00000 0.00002 0.00001 0.00004 1.86905 A37 2.11201 0.00001 0.00000 0.00004 0.00004 2.11205 A38 2.12801 -0.00001 0.00000 -0.00005 -0.00005 2.12796 A39 2.04314 0.00000 0.00000 0.00001 0.00001 2.04315 A40 2.12418 0.00000 0.00000 -0.00001 -0.00001 2.12417 A41 2.09316 0.00000 -0.00001 -0.00002 -0.00002 2.09313 A42 2.06585 0.00000 0.00001 0.00002 0.00003 2.06588 A43 2.09434 0.00000 0.00000 0.00000 0.00000 2.09433 A44 2.09322 0.00000 0.00000 0.00001 0.00001 2.09322 A45 2.09563 0.00000 0.00001 -0.00001 0.00000 2.09562 A46 2.08599 0.00000 0.00000 0.00001 0.00002 2.08600 A47 2.09831 0.00000 0.00000 0.00000 -0.00001 2.09830 A48 2.09889 0.00000 0.00000 -0.00001 -0.00001 2.09888 A49 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09563 A50 2.09568 0.00000 0.00000 -0.00001 0.00000 2.09567 A51 2.09187 0.00000 0.00000 0.00001 0.00001 2.09188 A52 2.12308 0.00000 0.00000 -0.00001 -0.00001 2.12307 A53 2.09148 0.00000 0.00001 0.00001 0.00002 2.09149 A54 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 A55 1.92296 0.00000 -0.00001 0.00002 0.00001 1.92297 A56 1.93820 0.00000 0.00002 -0.00002 0.00001 1.93821 A57 1.97970 0.00000 -0.00003 -0.00002 -0.00005 1.97964 A58 1.85534 0.00000 0.00001 -0.00001 0.00000 1.85535 A59 1.87732 0.00000 0.00000 0.00003 0.00003 1.87735 A60 1.88504 0.00000 0.00001 -0.00001 0.00001 1.88505 D1 0.05146 -0.00041 0.00017 0.00009 0.00026 0.05172 D2 -3.10035 0.00040 -0.00008 -0.00008 -0.00016 -3.10051 D3 -3.13999 -0.00040 0.00015 0.00021 0.00036 -3.13963 D4 -0.00862 0.00041 -0.00010 0.00004 -0.00006 -0.00867 D5 2.09494 0.00000 0.00010 0.00039 0.00049 2.09543 D6 -2.13731 0.00000 0.00012 0.00038 0.00050 -2.13681 D7 -0.01057 0.00000 0.00013 0.00035 0.00048 -0.01010 D8 -0.99755 0.00000 0.00012 0.00027 0.00039 -0.99717 D9 1.05338 0.00000 0.00014 0.00026 0.00040 1.05378 D10 -3.10307 0.00000 0.00015 0.00023 0.00038 -3.10269 D11 -1.57080 0.00157 0.00000 0.00000 0.00000 -1.57080 D12 2.74490 0.00083 0.00016 0.00003 0.00020 2.74510 D13 0.53935 0.00082 0.00032 0.00004 0.00035 0.53970 D14 1.58083 0.00078 0.00024 0.00017 0.00041 1.58124 D15 -0.38666 0.00004 0.00041 0.00020 0.00060 -0.38605 D16 -2.59221 0.00002 0.00056 0.00020 0.00076 -2.59144 D17 0.88613 0.00015 0.00018 -0.00026 -0.00008 0.88605 D18 2.98619 0.00015 0.00017 -0.00025 -0.00009 2.98610 D19 -1.19065 0.00015 0.00017 -0.00023 -0.00006 -1.19071 D20 -1.10077 -0.00022 0.00020 -0.00028 -0.00008 -1.10085 D21 0.99928 -0.00022 0.00019 -0.00028 -0.00009 0.99919 D22 3.10563 -0.00022 0.00019 -0.00025 -0.00006 3.10557 D23 -3.07380 0.00007 0.00004 -0.00026 -0.00022 -3.07403 D24 -0.97375 0.00007 0.00003 -0.00026 -0.00023 -0.97398 D25 1.13260 0.00007 0.00003 -0.00023 -0.00020 1.13240 D26 0.64807 0.00020 -0.00025 -0.00005 -0.00031 0.64776 D27 -1.55423 0.00020 -0.00020 -0.00005 -0.00025 -1.55448 D28 2.71948 0.00021 -0.00020 -0.00002 -0.00022 2.71926 D29 2.77078 -0.00030 -0.00002 0.00003 0.00001 2.77079 D30 0.56849 -0.00030 0.00003 0.00004 0.00006 0.56855 D31 -1.44099 -0.00030 0.00003 0.00006 0.00010 -1.44090 D32 -1.54108 0.00009 -0.00010 0.00002 -0.00008 -1.54116 D33 2.53981 0.00009 -0.00006 0.00003 -0.00003 2.53978 D34 0.53033 0.00010 -0.00006 0.00006 0.00000 0.53034 D35 2.99898 0.00000 0.00014 -0.00044 -0.00029 2.99868 D36 -1.18354 0.00000 0.00015 -0.00044 -0.00029 -1.18383 D37 0.90846 0.00000 0.00010 -0.00046 -0.00036 0.90810 D38 -1.07622 0.00000 0.00017 -0.00040 -0.00023 -1.07644 D39 1.02445 0.00000 0.00018 -0.00040 -0.00022 1.02423 D40 3.11645 0.00000 0.00013 -0.00042 -0.00029 3.11616 D41 0.92253 0.00000 0.00011 -0.00040 -0.00029 0.92224 D42 3.02319 0.00000 0.00012 -0.00041 -0.00028 3.02291 D43 -1.16799 0.00000 0.00007 -0.00042 -0.00035 -1.16835 D44 -3.08117 0.00000 0.00054 0.00009 0.00063 -3.08053 D45 -1.02643 0.00000 0.00052 0.00013 0.00065 -1.02578 D46 1.08894 0.00000 0.00059 0.00012 0.00071 1.08964 D47 1.00026 0.00000 0.00063 0.00004 0.00067 1.00094 D48 3.05500 0.00000 0.00061 0.00008 0.00069 3.05569 D49 -1.11282 0.00000 0.00067 0.00007 0.00074 -1.11208 D50 -1.03283 0.00000 0.00060 0.00002 0.00062 -1.03221 D51 1.02191 0.00000 0.00058 0.00006 0.00063 1.02254 D52 3.13727 0.00000 0.00064 0.00005 0.00069 3.13796 D53 1.27385 0.00000 0.00001 -0.00009 -0.00008 1.27377 D54 -1.87565 0.00000 0.00000 -0.00011 -0.00011 -1.87576 D55 -2.89768 0.00000 -0.00005 -0.00005 -0.00010 -2.89778 D56 0.23600 0.00000 -0.00006 -0.00006 -0.00013 0.23587 D57 -0.82000 0.00000 -0.00009 -0.00009 -0.00018 -0.82018 D58 2.31368 0.00000 -0.00011 -0.00010 -0.00021 2.31347 D59 3.13773 0.00000 0.00000 0.00003 0.00003 3.13776 D60 -0.00412 0.00000 0.00003 0.00008 0.00011 -0.00401 D61 0.00368 0.00000 0.00002 0.00004 0.00006 0.00374 D62 -3.13817 0.00000 0.00004 0.00010 0.00014 -3.13803 D63 -3.13482 0.00000 -0.00001 -0.00003 -0.00004 -3.13486 D64 0.00381 0.00000 -0.00001 -0.00003 -0.00004 0.00377 D65 -0.00084 0.00000 -0.00002 -0.00005 -0.00007 -0.00091 D66 3.13779 0.00000 -0.00003 -0.00004 -0.00007 3.13772 D67 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D68 3.14114 0.00000 0.00001 0.00000 0.00001 3.14114 D69 3.13771 0.00000 -0.00002 -0.00005 -0.00007 3.13764 D70 -0.00020 0.00000 -0.00002 -0.00005 -0.00007 -0.00027 D71 0.00163 0.00000 -0.00001 -0.00006 -0.00007 0.00156 D72 -3.13849 0.00000 0.00000 -0.00004 -0.00004 -3.13853 D73 3.13954 0.00000 -0.00002 -0.00005 -0.00007 3.13947 D74 -0.00058 0.00000 -0.00001 -0.00003 -0.00004 -0.00063 D75 0.00115 0.00000 0.00001 0.00006 0.00006 0.00121 D76 -3.13972 0.00000 0.00001 0.00003 0.00005 -3.13967 D77 3.14126 0.00000 0.00000 0.00004 0.00004 3.14130 D78 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D79 -0.00154 0.00000 0.00001 0.00000 0.00001 -0.00153 D80 -3.14020 0.00000 0.00001 0.00000 0.00001 -3.14019 D81 3.13933 0.00000 0.00001 0.00002 0.00003 3.13935 D82 0.00066 0.00000 0.00001 0.00002 0.00003 0.00069 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002055 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.747399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042011 -0.195757 0.078305 2 6 0 1.286905 -0.310133 0.561916 3 6 0 2.116258 0.449900 1.592121 4 1 0 2.646408 1.254130 1.051791 5 6 0 3.227838 -0.514328 2.091005 6 1 0 3.759809 -0.959949 1.240371 7 1 0 3.964236 -0.004383 2.716640 8 1 0 2.807960 -1.340364 2.678674 9 14 0 1.282426 1.308435 3.114203 10 6 0 -0.161752 0.283986 3.787364 11 1 0 -0.530292 0.704889 4.730326 12 1 0 -0.999797 0.249895 3.085312 13 1 0 0.140583 -0.752107 3.980463 14 6 0 0.757077 3.095605 2.734037 15 1 0 0.348989 3.557127 3.641462 16 1 0 1.623695 3.694667 2.429198 17 1 0 0.005084 3.193922 1.945826 18 6 0 2.579763 1.470558 4.497158 19 6 0 3.625470 2.409933 4.404840 20 6 0 4.581739 2.544193 5.412148 21 6 0 4.514080 1.738793 6.550768 22 6 0 3.487380 0.802011 6.669998 23 6 0 2.536576 0.672600 5.654834 24 1 0 1.746325 -0.064756 5.774462 25 1 0 3.425053 0.171406 7.553630 26 1 0 5.255446 1.842240 7.339052 27 1 0 5.377074 3.278693 5.310820 28 1 0 3.701403 3.053915 3.530478 29 6 0 -1.036541 0.812908 0.348327 30 1 0 -1.315323 1.327906 -0.581572 31 1 0 -1.949905 0.325185 0.716633 32 1 0 -0.746466 1.573820 1.071071 33 1 0 -0.235715 -0.935322 -0.674676 34 1 0 1.850789 -1.142974 0.134473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340419 0.000000 3 C 2.647832 1.525385 0.000000 4 H 3.135718 2.129588 1.104446 0.000000 5 C 3.781791 2.479320 1.553779 2.132010 0.000000 6 H 3.969434 2.645338 2.193778 2.485432 1.097792 7 H 4.730886 3.450278 2.210416 2.468248 1.092586 8 H 3.965162 2.802793 2.205469 3.066634 1.097264 9 Si 3.608033 3.022243 1.936257 2.473244 2.855526 10 C 3.745503 3.585402 3.167957 4.038601 3.873534 11 H 4.772839 4.659197 4.113098 4.891288 4.751426 12 H 3.213418 3.451110 3.461129 4.294007 4.409714 13 H 3.942851 3.632611 3.324498 4.345257 3.627360 14 C 4.289207 4.074049 3.186079 3.128985 4.421511 15 H 5.184059 5.031799 4.120425 4.157923 5.221919 16 H 4.812881 4.431546 3.387009 2.983189 4.517000 17 H 3.870261 3.979532 3.480204 3.396863 4.915113 18 C 5.361254 4.508711 3.113810 3.452801 3.185804 19 C 6.192714 5.256968 3.745776 3.679318 3.750100 20 C 7.521060 6.521339 5.005723 4.941910 4.713554 21 C 8.101522 7.104865 5.656763 5.827679 5.159502 22 C 7.504433 6.586928 5.271507 5.698762 4.771508 23 C 6.170460 5.335285 4.090464 4.640931 3.819362 24 H 5.947104 5.238503 4.230094 4.985301 3.995604 25 H 8.213419 7.327184 6.109835 6.637204 5.509029 26 H 9.167976 8.143194 6.694798 6.832467 6.099722 27 H 8.240990 7.222275 5.697694 5.449287 5.419727 28 H 5.989075 5.094996 3.612590 3.239773 3.876688 29 C 1.501197 2.589448 3.408656 3.775400 4.794101 30 H 2.144608 3.280599 4.155910 4.285864 5.583619 31 H 2.155591 3.302197 4.161216 4.701208 5.422426 32 H 2.176852 2.818354 3.119275 3.407956 4.603881 33 H 1.091361 2.058736 3.548097 4.010115 4.452239 34 H 2.042560 1.092839 2.175422 2.687116 2.473758 6 7 8 9 10 6 H 0.000000 7 H 1.770385 0.000000 8 H 1.766195 1.767275 0.000000 9 Si 3.846328 3.012251 3.087568 0.000000 10 C 4.838717 4.272398 3.561867 1.894278 0.000000 11 H 5.775502 4.975819 4.419984 2.502412 1.096429 12 H 5.246081 4.984195 4.146479 2.515926 1.093782 13 H 4.544237 4.095933 3.025822 2.509989 1.096441 14 C 5.262599 4.460504 4.887434 1.901182 3.139896 15 H 6.148407 5.158456 5.564074 2.491169 3.315961 16 H 5.257542 4.386768 5.178442 2.505953 4.082301 17 H 5.643604 5.147640 5.380792 2.559642 3.447727 18 C 4.231611 2.694896 3.355628 1.903137 3.070450 19 C 4.624718 2.965419 4.208647 2.892905 4.386796 20 C 5.509837 3.760627 5.070302 4.206318 5.499924 21 C 6.004369 4.247533 5.233084 4.736958 5.622834 22 C 5.714855 4.062845 4.580617 4.214494 4.679112 23 C 4.863024 3.336092 3.603222 2.903788 3.304457 24 H 5.041177 3.777969 3.512570 3.029494 2.776857 25 H 6.422558 4.870123 5.141153 5.058873 5.202172 26 H 6.876271 5.142367 6.151283 5.824018 6.662482 27 H 6.095096 4.416387 5.904595 5.047097 6.478255 28 H 4.621592 3.175627 4.564374 3.011883 4.760511 29 C 5.190735 5.593267 4.984705 3.643243 3.587756 30 H 5.857536 6.366077 5.894941 4.517458 4.637682 31 H 5.875943 6.251856 5.409338 4.142836 3.553672 32 H 5.172539 5.233482 4.869374 2.891577 3.063300 33 H 4.430827 5.477888 4.546754 4.657768 4.626228 34 H 2.213790 3.525710 2.725453 3.900158 4.407965 11 12 13 14 15 11 H 0.000000 12 H 1.770177 0.000000 13 H 1.770651 1.762319 0.000000 14 C 3.370165 3.362747 4.091275 0.000000 15 H 3.177109 3.614736 4.327570 1.096796 0.000000 16 H 4.344378 4.379458 4.937595 1.096735 1.764476 17 H 3.772976 3.312931 4.441762 1.093817 1.767872 18 C 3.211395 4.036902 3.340182 3.011903 3.172119 19 C 4.503717 5.272572 4.724726 3.389603 3.554452 20 C 5.475471 6.467729 5.713072 4.701529 4.698674 21 C 5.461561 6.680497 5.651418 5.524803 5.396145 22 C 4.462448 5.769711 4.566173 5.311018 5.158701 23 C 3.203347 4.391703 3.251783 4.191494 4.142427 24 H 2.620221 3.856387 2.503856 4.495629 4.429478 25 H 4.888803 6.288984 4.940460 6.236787 6.019164 26 H 6.447773 7.730325 6.646246 6.558385 6.378584 27 H 6.469808 7.402094 6.740775 5.293176 5.305273 28 H 4.986462 5.491993 5.231418 3.050428 3.391787 29 C 4.412468 2.794534 4.126415 3.757576 4.505016 30 H 5.405616 3.835062 5.220946 4.291021 5.057013 31 H 4.274250 2.553236 4.022845 4.367253 4.927981 32 H 3.767216 2.423658 3.829014 2.709599 3.426433 33 H 5.656069 4.015727 4.673915 5.371530 6.257238 34 H 5.495999 4.332824 4.227200 5.091118 6.053539 16 17 18 19 20 16 H 0.000000 17 H 1.761901 0.000000 18 C 3.183895 4.013508 0.000000 19 C 3.092056 4.446187 1.408706 0.000000 20 C 4.355641 5.777829 2.449042 1.395401 0.000000 21 C 5.400659 6.607112 2.833875 2.417657 1.396318 22 C 5.461242 6.337619 2.447847 2.781263 2.411433 23 C 4.513421 5.149976 1.406704 2.401354 2.782885 24 H 5.033795 5.320653 2.164096 3.395753 3.870073 25 H 6.474416 7.230439 3.427000 3.868597 3.399116 26 H 6.381831 7.647237 3.920942 3.404217 2.158606 27 H 4.750225 6.339452 3.428754 2.154916 1.087343 28 H 2.437264 4.024115 2.167849 1.088571 2.139039 29 C 4.439754 3.050608 5.542829 6.382800 7.759168 30 H 4.827434 3.407819 6.401995 7.102572 8.495844 31 H 5.201625 3.682736 6.010170 7.002418 8.344713 32 H 3.458347 1.988656 4.776247 5.561198 6.940918 33 H 5.876074 4.896496 6.361057 7.204233 8.506722 34 H 5.359115 5.049385 5.137604 5.831696 6.993364 21 22 23 24 25 21 C 0.000000 22 C 1.394951 0.000000 23 C 2.418674 1.396901 0.000000 24 H 3.393510 2.141155 1.087429 0.000000 25 H 2.156017 1.087360 2.155461 2.457507 0.000000 26 H 1.087068 2.157722 3.405422 4.289348 2.487582 27 H 2.157203 3.398862 3.870206 4.957415 4.300676 28 H 3.392955 3.869556 3.397112 4.310906 4.956912 29 C 8.374779 7.773641 6.398896 6.160972 8.499043 30 H 9.220686 8.713655 7.359301 7.191131 9.486314 31 H 8.821481 8.076756 6.680946 6.276608 8.698181 32 H 7.597871 7.061807 5.709767 5.569634 7.835298 33 H 9.050883 8.415700 7.094626 6.802775 9.073648 34 H 7.521073 7.012452 5.851581 5.743077 7.697388 26 27 28 29 30 26 H 0.000000 27 H 2.488356 0.000000 28 H 4.288175 2.455202 0.000000 29 C 9.461440 8.475901 6.131583 0.000000 30 H 10.304165 9.127653 6.712348 1.098933 0.000000 31 H 9.903281 9.138621 6.877571 1.098980 1.758828 32 H 8.682314 7.640668 5.293667 1.088802 1.765022 33 H 10.103838 9.224289 7.007014 2.178111 2.509267 34 H 8.509357 7.666838 5.707145 3.493978 4.079490 31 32 33 34 31 H 0.000000 32 H 1.770023 0.000000 33 H 2.542256 3.099080 0.000000 34 H 4.115784 3.873489 2.247519 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2155255 0.3354725 0.3214338 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8994722368 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000021 0.000052 -0.000027 Rot= 1.000000 -0.000005 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) = -796.927199756 A.U. after 6 cycles NFock= 6 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 0.000753961 0.001379160 -0.001627585 2 6 -0.001567144 -0.001969635 0.002707739 3 6 0.002373157 -0.000670122 -0.001413823 4 1 -0.001567159 0.001254746 0.000334489 5 6 -0.000002996 0.000001974 -0.000000605 6 1 -0.000000842 -0.000000780 -0.000000991 7 1 -0.000000226 0.000000243 -0.000000573 8 1 -0.000000397 0.000000035 0.000000433 9 14 0.000000217 -0.000005804 0.000000200 10 6 -0.000001282 0.000000761 0.000003264 11 1 0.000002238 0.000001416 0.000002182 12 1 0.000000190 -0.000000420 0.000003185 13 1 0.000001952 0.000001330 0.000000824 14 6 0.000001776 0.000003833 0.000003273 15 1 -0.000000109 -0.000000171 -0.000001108 16 1 -0.000000915 -0.000001306 -0.000001974 17 1 -0.000002061 -0.000001432 -0.000000440 18 6 0.000003263 0.000003234 -0.000001345 19 6 0.000004363 0.000001232 -0.000000434 20 6 0.000001326 0.000002204 -0.000006806 21 6 0.000001816 0.000000604 -0.000002175 22 6 0.000005784 0.000001999 -0.000001172 23 6 0.000000191 0.000000956 -0.000002950 24 1 0.000002786 0.000001342 0.000001245 25 1 0.000004786 0.000003063 -0.000000870 26 1 0.000004803 0.000002111 -0.000004173 27 1 0.000002673 0.000000764 -0.000004656 28 1 -0.000000557 0.000000085 -0.000004319 29 6 -0.000002774 -0.000001608 0.000001719 30 1 -0.000003800 -0.000002186 0.000004061 31 1 -0.000002670 -0.000001753 0.000004453 32 1 -0.000002543 -0.000001520 0.000002538 33 1 -0.000003511 -0.000002626 0.000003753 34 1 -0.000006295 -0.000001727 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707739 RMS 0.000551375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581838 RMS 0.000191068 Search for a local minimum. Step number 8 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 7 8 DE= -1.86D-08 DEPred=-1.75D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.88D-03 DXMaxT set to 1.05D+00 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00042 0.00092 0.00164 0.00214 0.00294 Eigenvalues --- 0.00377 0.01134 0.01297 0.01929 0.01993 Eigenvalues --- 0.02064 0.02139 0.02168 0.02278 0.02337 Eigenvalues --- 0.02387 0.02411 0.02500 0.02795 0.02941 Eigenvalues --- 0.03076 0.03477 0.04025 0.04516 0.04712 Eigenvalues --- 0.04967 0.05212 0.05334 0.05397 0.05675 Eigenvalues --- 0.06786 0.06947 0.08341 0.10211 0.11586 Eigenvalues --- 0.12178 0.12732 0.13328 0.13434 0.13626 Eigenvalues --- 0.13950 0.14388 0.14457 0.14805 0.14960 Eigenvalues --- 0.15366 0.15653 0.15929 0.15954 0.16051 Eigenvalues --- 0.16248 0.16369 0.16437 0.16760 0.17048 Eigenvalues --- 0.17205 0.18640 0.19644 0.19850 0.20080 Eigenvalues --- 0.21607 0.21884 0.22020 0.23324 0.27527 Eigenvalues --- 0.30866 0.32497 0.33571 0.33702 0.33813 Eigenvalues --- 0.33876 0.33995 0.34025 0.34064 0.34087 Eigenvalues --- 0.34258 0.34368 0.34546 0.34557 0.34693 Eigenvalues --- 0.34759 0.34946 0.35120 0.35127 0.35140 Eigenvalues --- 0.35158 0.35271 0.35569 0.41519 0.41636 Eigenvalues --- 0.45510 0.45775 0.46709 0.50140 0.61233 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.03509260D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01911 -0.00389 -0.03096 0.01002 0.00572 Iteration 1 RMS(Cart)= 0.00012879 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 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 2.53302 0.00000 0.00000 0.00000 0.00000 2.53303 R2 2.83685 0.00000 0.00000 0.00000 0.00000 2.83685 R3 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R4 2.88256 0.00001 0.00000 0.00002 0.00002 2.88258 R5 2.06517 0.00000 0.00000 0.00000 -0.00001 2.06516 R6 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 R7 2.93622 0.00000 0.00000 -0.00001 -0.00001 2.93621 R8 3.65900 0.00000 0.00000 -0.00001 -0.00001 3.65898 R9 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R10 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R11 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R12 3.57967 0.00000 0.00000 -0.00001 -0.00001 3.57966 R13 3.59271 0.00000 0.00000 0.00001 0.00001 3.59273 R14 3.59641 0.00000 0.00000 0.00000 0.00000 3.59641 R15 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R16 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R17 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R18 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R19 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R20 2.06701 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R22 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R23 2.63693 0.00000 0.00000 0.00000 -0.00001 2.63692 R24 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R25 2.63866 0.00000 0.00000 0.00000 0.00000 2.63866 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63607 0.00000 0.00000 0.00000 0.00000 2.63607 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R33 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R34 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 A1 2.29121 0.00000 0.00000 0.00002 0.00002 2.29123 A2 2.01246 0.00000 0.00000 -0.00002 -0.00002 2.01245 A3 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A4 2.35478 0.00000 -0.00001 0.00002 0.00002 2.35480 A5 1.98572 0.00000 0.00000 -0.00002 -0.00002 1.98570 A6 1.94264 0.00000 0.00000 0.00000 0.00000 1.94265 A7 1.86856 0.00002 0.00000 0.00002 0.00002 1.86858 A8 1.87194 0.00021 -0.00001 0.00003 0.00002 1.87196 A9 2.11495 -0.00016 0.00001 -0.00003 -0.00002 2.11493 A10 1.83958 0.00057 -0.00002 0.00001 -0.00001 1.83957 A11 1.84255 -0.00048 0.00000 0.00000 0.00001 1.84256 A12 1.90800 -0.00004 0.00001 -0.00002 -0.00001 1.90798 A13 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A14 1.95670 0.00000 0.00001 -0.00001 0.00000 1.95669 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.88236 0.00000 0.00000 0.00000 -0.00001 1.88236 A17 1.87008 0.00000 0.00000 0.00000 0.00000 1.87009 A18 1.87821 0.00000 0.00000 0.00000 0.00000 1.87820 A19 1.94752 0.00000 0.00001 -0.00003 -0.00003 1.94749 A20 1.95910 0.00000 0.00000 0.00001 0.00001 1.95910 A21 1.89172 0.00000 0.00000 0.00000 0.00000 1.89172 A22 1.94848 0.00000 0.00000 0.00002 0.00002 1.94850 A23 1.88341 0.00000 0.00000 0.00002 0.00003 1.88343 A24 1.82719 0.00000 0.00000 -0.00002 -0.00002 1.82718 A25 1.93294 0.00000 0.00000 0.00002 0.00002 1.93296 A26 1.95293 0.00000 0.00000 0.00000 -0.00001 1.95292 A27 1.94272 0.00000 0.00000 -0.00003 -0.00003 1.94269 A28 1.88225 0.00000 0.00000 0.00001 0.00001 1.88226 A29 1.87966 0.00000 0.00000 0.00001 0.00001 1.87967 A30 1.87010 0.00000 0.00000 0.00000 0.00000 1.87010 A31 1.91021 0.00000 0.00000 0.00002 0.00002 1.91022 A32 1.92911 0.00000 0.00000 -0.00001 -0.00001 1.92910 A33 2.00266 0.00000 0.00000 -0.00001 -0.00002 2.00264 A34 1.86933 0.00000 0.00000 0.00001 0.00001 1.86934 A35 1.87818 0.00000 0.00000 0.00000 0.00000 1.87818 A36 1.86905 0.00000 0.00000 0.00000 0.00000 1.86906 A37 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A38 2.12796 0.00000 0.00000 0.00000 -0.00001 2.12795 A39 2.04315 0.00000 0.00000 0.00001 0.00001 2.04316 A40 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A41 2.09313 0.00000 0.00000 -0.00001 -0.00001 2.09312 A42 2.06588 0.00000 0.00000 0.00001 0.00001 2.06589 A43 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A44 2.09322 0.00000 0.00000 0.00001 0.00001 2.09323 A45 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A46 2.08600 0.00000 0.00000 0.00000 0.00000 2.08601 A47 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A48 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A49 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A50 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A51 2.09188 0.00000 0.00000 0.00000 0.00000 2.09189 A52 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A53 2.09149 0.00000 0.00000 0.00000 0.00001 2.09150 A54 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 A55 1.92297 0.00000 0.00001 0.00001 0.00001 1.92298 A56 1.93821 0.00000 -0.00001 -0.00001 -0.00002 1.93819 A57 1.97964 0.00000 0.00000 0.00001 0.00001 1.97965 A58 1.85535 0.00000 0.00000 0.00000 0.00000 1.85535 A59 1.87735 0.00000 0.00000 0.00000 0.00000 1.87735 A60 1.88505 0.00000 0.00000 0.00000 -0.00001 1.88504 D1 0.05172 -0.00041 -0.00001 -0.00005 -0.00007 0.05165 D2 -3.10051 0.00041 -0.00003 -0.00006 -0.00009 -3.10060 D3 -3.13963 -0.00041 0.00000 -0.00001 -0.00001 -3.13964 D4 -0.00867 0.00041 -0.00002 -0.00001 -0.00003 -0.00870 D5 2.09543 0.00000 -0.00012 0.00003 -0.00009 2.09533 D6 -2.13681 0.00000 -0.00012 0.00003 -0.00010 -2.13690 D7 -0.01010 0.00000 -0.00013 0.00002 -0.00011 -0.01021 D8 -0.99717 0.00000 -0.00014 -0.00002 -0.00015 -0.99732 D9 1.05378 0.00000 -0.00013 -0.00002 -0.00016 1.05363 D10 -3.10269 0.00000 -0.00014 -0.00003 -0.00017 -3.10286 D11 -1.57080 0.00158 0.00000 0.00000 0.00000 -1.57079 D12 2.74510 0.00083 0.00002 -0.00003 -0.00001 2.74509 D13 0.53970 0.00082 0.00001 0.00000 0.00001 0.53971 D14 1.58124 0.00078 0.00002 0.00000 0.00002 1.58127 D15 -0.38605 0.00003 0.00004 -0.00003 0.00002 -0.38603 D16 -2.59144 0.00002 0.00003 0.00000 0.00003 -2.59141 D17 0.88605 0.00015 0.00002 0.00008 0.00010 0.88615 D18 2.98610 0.00015 0.00002 0.00008 0.00010 2.98620 D19 -1.19071 0.00015 0.00002 0.00007 0.00009 -1.19062 D20 -1.10085 -0.00022 0.00003 0.00004 0.00007 -1.10078 D21 0.99919 -0.00022 0.00003 0.00004 0.00007 0.99926 D22 3.10557 -0.00022 0.00003 0.00003 0.00006 3.10563 D23 -3.07403 0.00007 0.00003 0.00004 0.00008 -3.07395 D24 -0.97398 0.00007 0.00003 0.00004 0.00007 -0.97391 D25 1.13240 0.00007 0.00004 0.00003 0.00007 1.13246 D26 0.64776 0.00021 0.00001 0.00006 0.00006 0.64783 D27 -1.55448 0.00021 0.00001 0.00005 0.00006 -1.55442 D28 2.71926 0.00021 0.00001 0.00006 0.00008 2.71934 D29 2.77079 -0.00030 0.00002 0.00006 0.00008 2.77087 D30 0.56855 -0.00030 0.00002 0.00005 0.00007 0.56862 D31 -1.44090 -0.00030 0.00002 0.00007 0.00009 -1.44081 D32 -1.54116 0.00009 0.00000 0.00006 0.00006 -1.54109 D33 2.53978 0.00009 0.00000 0.00005 0.00006 2.53984 D34 0.53034 0.00009 0.00001 0.00007 0.00008 0.53041 D35 2.99868 0.00000 0.00000 -0.00004 -0.00004 2.99865 D36 -1.18383 0.00000 0.00001 -0.00002 -0.00002 -1.18385 D37 0.90810 0.00000 0.00000 -0.00005 -0.00005 0.90806 D38 -1.07644 0.00000 0.00000 -0.00004 -0.00004 -1.07648 D39 1.02423 0.00000 0.00000 -0.00002 -0.00002 1.02421 D40 3.11616 0.00000 0.00000 -0.00004 -0.00005 3.11611 D41 0.92224 0.00000 0.00000 -0.00004 -0.00003 0.92221 D42 3.02291 0.00000 0.00000 -0.00002 -0.00001 3.02290 D43 -1.16835 0.00000 0.00000 -0.00004 -0.00004 -1.16839 D44 -3.08053 0.00000 0.00000 -0.00023 -0.00023 -3.08076 D45 -1.02578 0.00000 0.00000 -0.00022 -0.00021 -1.02599 D46 1.08964 0.00000 0.00000 -0.00023 -0.00023 1.08941 D47 1.00094 0.00000 0.00000 -0.00021 -0.00021 1.00073 D48 3.05569 0.00000 0.00000 -0.00019 -0.00019 3.05550 D49 -1.11208 0.00000 0.00000 -0.00021 -0.00021 -1.11229 D50 -1.03221 0.00000 0.00000 -0.00024 -0.00024 -1.03245 D51 1.02254 0.00000 0.00000 -0.00022 -0.00023 1.02232 D52 3.13796 0.00000 0.00000 -0.00024 -0.00024 3.13772 D53 1.27377 0.00000 -0.00004 -0.00009 -0.00013 1.27364 D54 -1.87576 0.00000 -0.00004 -0.00008 -0.00012 -1.87588 D55 -2.89778 0.00000 -0.00004 -0.00012 -0.00015 -2.89794 D56 0.23587 0.00000 -0.00004 -0.00011 -0.00015 0.23572 D57 -0.82018 0.00000 -0.00004 -0.00009 -0.00013 -0.82031 D58 2.31347 0.00000 -0.00004 -0.00008 -0.00012 2.31335 D59 3.13776 0.00000 0.00000 0.00001 0.00001 3.13778 D60 -0.00401 0.00000 0.00001 0.00000 0.00001 -0.00400 D61 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D62 -3.13803 0.00000 0.00001 -0.00001 0.00000 -3.13803 D63 -3.13486 0.00000 0.00000 -0.00001 -0.00001 -3.13487 D64 0.00377 0.00000 0.00000 -0.00001 -0.00001 0.00376 D65 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D66 3.13772 0.00000 -0.00001 0.00000 0.00000 3.13772 D67 -0.00413 0.00000 0.00000 -0.00001 0.00000 -0.00413 D68 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14114 D69 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D70 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00028 D71 0.00156 0.00000 -0.00001 0.00001 0.00000 0.00156 D72 -3.13853 0.00000 0.00000 0.00000 -0.00001 -3.13854 D73 3.13947 0.00000 0.00000 0.00001 0.00001 3.13947 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D76 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13966 D77 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D78 0.00042 0.00000 0.00000 0.00002 0.00002 0.00043 D79 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D80 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D81 3.13935 0.00000 0.00000 -0.00001 -0.00001 3.13935 D82 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.583144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5012 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5254 -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) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9363 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8943 -DE/DX = 0.0 ! ! R13 R(9,14) 1.9012 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9031 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0938 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0968 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0938 -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) 1.3954 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0886 -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) 1.395 -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) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0874 -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) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,29) 131.2768 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.3056 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.3652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.9191 -DE/DX = 0.0 ! ! A5 A(1,2,34) 113.7734 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.3053 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.0609 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.2541 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 121.1778 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 105.4002 -DE/DX = 0.0006 ! ! A11 A(4,3,9) 105.5705 -DE/DX = -0.0005 ! ! A12 A(5,3,9) 109.3201 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.4743 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.1105 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4309 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8514 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1479 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6133 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.5844 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.248 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.3876 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.6398 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.9113 -DE/DX = 0.0 ! ! A24 A(14,9,18) 104.6905 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.749 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.8944 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.3096 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.8451 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6967 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.149 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.4469 -DE/DX = 0.0 ! ! A32 A(9,14,16) 110.5301 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.7438 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1047 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6118 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.0888 -DE/DX = 0.0 ! ! A37 A(9,18,19) 121.0115 -DE/DX = 0.0 ! ! A38 A(9,18,23) 121.9229 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.0641 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7062 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.9278 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.366 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9964 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9329 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0703 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5192 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.224 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2568 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0706 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0732 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8562 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6431 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8337 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.523 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.178 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.0514 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.4253 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3035 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.5642 -DE/DX = 0.0 ! ! A60 A(31,29,32) 108.0053 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 2.9631 -DE/DX = -0.0004 ! ! D2 D(29,1,2,34) -177.6463 -DE/DX = 0.0004 ! ! D3 D(33,1,2,3) -179.8877 -DE/DX = -0.0004 ! ! D4 D(33,1,2,34) -0.497 -DE/DX = 0.0004 ! ! D5 D(2,1,29,30) 120.0592 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.4301 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.5784 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -57.1335 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.3773 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -177.7711 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -89.9999 -DE/DX = 0.0016 ! ! D12 D(1,2,3,5) 157.2824 -DE/DX = 0.0008 ! ! D13 D(1,2,3,9) 30.9226 -DE/DX = 0.0008 ! ! D14 D(34,2,3,4) 90.5986 -DE/DX = 0.0008 ! ! D15 D(34,2,3,5) -22.1191 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -148.4788 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 50.767 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 171.0908 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -68.2227 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -63.0743 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 57.2495 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) 177.936 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -176.1288 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -55.8049 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.8815 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 37.1142 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -89.0651 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) 155.8021 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) 158.7548 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 32.5755 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -82.5573 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -88.3019 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 145.5189 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 30.3861 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 171.812 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -67.8284 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 52.0304 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.6758 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.6838 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.5426 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 52.8404 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 173.1999 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -66.9412 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.5014 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.7726 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.4319 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.3494 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 175.0782 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.7173 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.1415 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.5873 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.7918 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.9819 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.4731 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -166.0307 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 13.5143 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.9929 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 132.5521 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.7805 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.2297 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.2142 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.796 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.6141 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.216 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0521 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.778 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.2366 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9743 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7735 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0156 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0893 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8246 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8781 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0358 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0693 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8899 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9832 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.024 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0876 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9198 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8718 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01180280 RMS(Int)= 0.00513969 Iteration 2 RMS(Cart)= 0.00011274 RMS(Int)= 0.00513953 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00513953 Iteration 1 RMS(Cart)= 0.00716369 RMS(Int)= 0.00313727 Iteration 2 RMS(Cart)= 0.00435811 RMS(Int)= 0.00349024 Iteration 3 RMS(Cart)= 0.00265461 RMS(Int)= 0.00398884 Iteration 4 RMS(Cart)= 0.00161819 RMS(Int)= 0.00436398 Iteration 5 RMS(Cart)= 0.00098687 RMS(Int)= 0.00461261 Iteration 6 RMS(Cart)= 0.00060202 RMS(Int)= 0.00477046 Iteration 7 RMS(Cart)= 0.00036731 RMS(Int)= 0.00486884 Iteration 8 RMS(Cart)= 0.00022413 RMS(Int)= 0.00492958 Iteration 9 RMS(Cart)= 0.00013677 RMS(Int)= 0.00496691 Iteration 10 RMS(Cart)= 0.00008347 RMS(Int)= 0.00498979 Iteration 11 RMS(Cart)= 0.00005094 RMS(Int)= 0.00500378 Iteration 12 RMS(Cart)= 0.00003109 RMS(Int)= 0.00501233 Iteration 13 RMS(Cart)= 0.00001897 RMS(Int)= 0.00501756 Iteration 14 RMS(Cart)= 0.00001158 RMS(Int)= 0.00502075 Iteration 15 RMS(Cart)= 0.00000707 RMS(Int)= 0.00502270 Iteration 16 RMS(Cart)= 0.00000431 RMS(Int)= 0.00502389 Iteration 17 RMS(Cart)= 0.00000263 RMS(Int)= 0.00502461 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00502505 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00502532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038629 -0.177978 0.070269 2 6 0 1.270884 -0.326161 0.576708 3 6 0 2.112159 0.428592 1.601133 4 1 0 2.610280 1.256383 1.065800 5 6 0 3.227065 -0.530541 2.102397 6 1 0 3.762515 -0.974174 1.252906 7 1 0 3.960098 -0.017109 2.729134 8 1 0 2.809768 -1.358170 2.689665 9 14 0 1.278405 1.288041 3.122734 10 6 0 -0.155753 0.256411 3.806276 11 1 0 -0.523475 0.678868 4.748861 12 1 0 -0.996352 0.213264 3.107778 13 1 0 0.154723 -0.776648 4.002701 14 6 0 0.738892 3.069747 2.736738 15 1 0 0.330987 3.532378 3.643680 16 1 0 1.600061 3.673586 2.425932 17 1 0 -0.016784 3.159218 1.950993 18 6 0 2.580136 1.465550 4.499667 19 6 0 3.618873 2.411767 4.398829 20 6 0 4.578234 2.557299 5.401624 21 6 0 4.520791 1.756661 6.544167 22 6 0 3.501151 0.813298 6.671828 23 6 0 2.547187 0.672614 5.661128 24 1 0 1.762595 -0.069683 5.787319 25 1 0 3.446794 0.186331 7.558574 26 1 0 5.264594 1.868877 7.328954 27 1 0 5.368010 3.296850 5.293730 28 1 0 3.686768 3.052250 3.521236 29 6 0 -1.014967 0.862678 0.316760 30 1 0 -1.261945 1.381455 -0.620054 31 1 0 -1.948608 0.403164 0.670379 32 1 0 -0.716010 1.618076 1.041671 33 1 0 -0.246907 -0.912622 -0.684613 34 1 0 1.825788 -1.163627 0.146556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340482 0.000000 3 C 2.647830 1.525399 0.000000 4 H 3.108354 2.130173 1.104510 0.000000 5 C 3.797364 2.489205 1.553775 2.155934 0.000000 6 H 3.987466 2.661839 2.193784 2.517546 1.097794 7 H 4.740608 3.458370 2.210410 2.492082 1.092588 8 H 3.991654 2.810301 2.205466 3.084253 1.097265 9 Si 3.606079 3.014623 1.936251 2.450688 2.854050 10 C 3.766196 3.578379 3.167922 4.020086 3.868586 11 H 4.789507 4.651523 4.113077 4.870204 4.746893 12 H 3.232757 3.440589 3.461097 4.273824 4.404690 13 H 3.979435 3.631277 3.324408 4.334554 3.620913 14 C 4.260065 4.059672 3.186089 3.095548 4.422156 15 H 5.159602 5.017773 4.120444 4.125627 5.222081 16 H 4.777213 4.418819 3.387111 2.951842 4.519568 17 H 3.831067 3.961642 3.480103 3.362411 4.915261 18 C 5.364701 4.507102 3.113805 3.440363 3.185875 19 C 6.185577 5.255274 3.745700 3.668958 3.752904 20 C 7.517520 6.521711 5.005661 4.936050 4.716493 21 C 8.108265 7.107081 5.656753 5.823473 5.160847 22 C 7.520125 6.589609 5.271550 5.693639 4.770820 23 C 6.186605 5.336462 4.090520 4.632689 3.817641 24 H 5.972307 5.240040 4.230204 4.976923 3.991956 25 H 8.235474 7.331008 6.109913 6.633316 5.507454 26 H 9.175448 8.146209 6.694788 6.829907 6.101281 27 H 8.231725 7.222392 5.697608 5.444628 5.423760 28 H 5.970969 5.091208 3.612446 3.226939 3.880828 29 C 1.501262 2.589599 3.408367 3.722698 4.808783 30 H 2.144730 3.280764 4.150446 4.225148 5.587367 31 H 2.155683 3.302395 4.166147 4.654868 5.450694 32 H 2.176904 2.818509 3.118720 3.345984 4.614058 33 H 1.091365 2.058775 3.548053 3.991496 4.470110 34 H 2.042367 1.092840 2.175538 2.704974 2.487908 6 7 8 9 10 6 H 0.000000 7 H 1.770385 0.000000 8 H 1.766198 1.767275 0.000000 9 Si 3.845084 3.008291 3.087888 0.000000 10 C 4.835997 4.263248 3.556405 1.894281 0.000000 11 H 5.772691 4.966499 4.415917 2.502430 1.096428 12 H 5.243794 4.976228 4.138934 2.515928 1.093786 13 H 4.540545 4.084085 3.018526 2.509969 1.096444 14 C 5.262827 4.461492 4.888475 1.901195 3.139930 15 H 6.148186 5.158072 5.565246 2.491191 3.315918 16 H 5.258694 4.391234 5.181844 2.505956 4.082317 17 H 5.644054 5.148800 5.379760 2.559647 3.447851 18 C 4.229861 2.690234 3.361879 1.903144 3.070488 19 C 4.624074 2.967112 4.217619 2.892916 4.386853 20 C 5.508952 3.761897 5.080658 4.206331 5.499986 21 C 6.002490 4.244421 5.242800 4.736969 5.622887 22 C 5.712100 4.055249 4.588126 4.214505 4.679152 23 C 4.860181 3.326955 3.608687 2.903791 3.304480 24 H 5.037726 3.766202 3.514574 3.029500 2.776856 25 H 6.419338 4.860901 5.147577 5.058888 5.202211 26 H 6.874412 5.139746 6.161412 5.824032 6.662542 27 H 6.094877 4.420599 5.915654 5.047119 6.478329 28 H 4.622029 3.181682 4.573013 3.011884 4.760560 29 C 5.203338 5.598647 5.019108 3.648833 3.644521 30 H 5.856804 6.359463 5.919344 4.524441 4.699126 31 H 5.903670 6.271197 5.460948 4.148574 3.615206 32 H 5.178954 5.233292 4.899494 2.901282 3.132262 33 H 4.453451 5.491311 4.574661 4.654609 4.641447 34 H 2.238484 3.541114 2.733764 3.894604 4.397337 11 12 13 14 15 11 H 0.000000 12 H 1.770185 0.000000 13 H 1.770659 1.762324 0.000000 14 C 3.370239 3.362773 4.091292 0.000000 15 H 3.177113 3.614629 4.327547 1.096794 0.000000 16 H 4.344392 4.379510 4.937588 1.096738 1.764483 17 H 3.773187 3.313058 4.441842 1.093822 1.767876 18 C 3.211443 4.036935 3.340217 3.011901 3.172249 19 C 4.503832 5.272621 4.724747 3.389657 3.554745 20 C 5.475585 6.467785 5.713110 4.701570 4.698963 21 C 5.461628 6.680547 5.651482 5.524805 5.396337 22 C 4.462453 5.769751 4.566262 5.310986 5.158781 23 C 3.203316 4.391727 3.251865 4.191448 4.142450 24 H 2.620084 3.856396 2.503980 4.495557 4.429394 25 H 4.888774 6.289027 4.940576 6.236739 6.019192 26 H 6.447848 7.730383 6.646318 6.558392 6.378789 27 H 6.469954 7.402162 6.740809 5.293252 5.305633 28 H 4.986597 5.492031 5.231406 3.050527 3.392165 29 C 4.463057 2.865636 4.200205 3.715303 4.472951 30 H 5.464817 3.915603 5.294735 4.256964 5.034217 31 H 4.329092 2.623693 4.113432 4.313139 4.881501 32 H 3.829157 2.514138 3.906479 2.664084 3.395763 33 H 5.668507 4.026353 4.706453 5.341976 6.231060 34 H 5.485895 4.316149 4.220434 5.080536 6.042911 16 17 18 19 20 16 H 0.000000 17 H 1.761910 0.000000 18 C 3.183763 4.013508 0.000000 19 C 3.091943 4.446187 1.408712 0.000000 20 C 4.355497 5.777832 2.449048 1.395403 0.000000 21 C 5.400474 6.607117 2.833879 2.417663 1.396325 22 C 5.461046 6.337625 2.447853 2.781274 2.411445 23 C 4.513244 5.149976 1.406707 2.401367 2.782900 24 H 5.033627 5.320657 2.164107 3.395771 3.870092 25 H 6.474209 7.230449 3.427012 3.868613 3.399129 26 H 6.381645 7.647247 3.920950 3.404226 2.158614 27 H 4.750120 6.339467 3.428767 2.154925 1.087347 28 H 2.437231 4.024102 2.167851 1.088576 2.139053 29 C 4.380432 2.990181 5.548417 6.366745 7.746708 30 H 4.766862 3.364692 6.401578 7.076236 8.470591 31 H 5.135239 3.601076 6.025083 6.995189 8.344138 32 H 3.391973 1.921172 4.779705 5.540006 6.922452 33 H 5.841239 4.855847 6.365895 7.199805 8.506739 34 H 5.352115 5.033692 5.141127 5.837844 7.002641 21 22 23 24 25 21 C 0.000000 22 C 1.394954 0.000000 23 C 2.418683 1.396909 0.000000 24 H 3.393522 2.141165 1.087434 0.000000 25 H 2.156022 1.087364 2.155473 2.457521 0.000000 26 H 1.087072 2.157729 3.405435 4.289364 2.487586 27 H 2.157210 3.398875 3.870225 4.957438 4.300688 28 H 3.392972 3.869573 3.397124 4.310921 4.956932 29 C 8.380001 7.796452 6.425523 6.205737 8.532797 30 H 9.214493 8.728198 7.380054 7.232432 9.512649 31 H 8.842311 8.116987 6.722526 6.338745 8.752405 32 H 7.597418 7.080310 5.734260 5.613661 7.864404 33 H 9.061527 8.434688 7.112550 6.828949 9.099519 34 H 7.531304 7.020986 5.856851 5.746208 7.706364 26 27 28 29 30 26 H 0.000000 27 H 2.488360 0.000000 28 H 4.288195 2.455227 0.000000 29 C 9.466583 8.452090 6.096656 0.000000 30 H 10.296602 9.088338 6.665703 1.098976 0.000000 31 H 9.925483 9.125881 6.848540 1.099039 1.758914 32 H 8.681040 7.610098 5.252576 1.088806 1.765040 33 H 10.115860 9.218868 6.991650 2.178153 2.509433 34 H 8.521050 7.677017 5.711859 3.493533 4.074215 31 32 33 34 31 H 0.000000 32 H 1.770076 0.000000 33 H 2.542259 3.099120 0.000000 34 H 4.120108 3.872963 2.247201 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2174057 0.3350928 0.3212625 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8239827076 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.002506 -0.008688 0.004867 Rot= 1.000000 0.000190 -0.000256 -0.000253 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) = -796.927294908 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 0.000662515 0.001139802 -0.001390950 2 6 0.000401742 -0.001091599 0.000980300 3 6 -0.000971280 0.000966796 0.000566705 4 1 0.000984658 -0.000879741 -0.000093093 5 6 0.000119099 0.001392081 -0.002065561 6 1 0.000073901 -0.000151011 -0.000046425 7 1 -0.000016325 -0.000026631 -0.000100933 8 1 -0.000307357 0.000267765 -0.000122180 9 14 -0.000489346 -0.000743086 0.000703839 10 6 -0.000008659 0.000245994 0.000090318 11 1 -0.000100485 -0.000042517 -0.000004044 12 1 -0.000110970 0.000052365 -0.000306941 13 1 0.000003066 0.000002637 -0.000032538 14 6 0.000122091 0.000201065 0.000068523 15 1 0.000035860 -0.000023048 0.000021813 16 1 0.000030317 0.000055669 0.000026853 17 1 0.000315356 0.000392901 0.000504092 18 6 0.000027715 0.000137729 0.000059942 19 6 0.000003414 -0.000002598 0.000015824 20 6 0.000017076 -0.000006226 -0.000002981 21 6 0.000008003 0.000006449 -0.000013211 22 6 -0.000000859 -0.000017006 -0.000011481 23 6 0.000012334 0.000003192 0.000006068 24 1 -0.000008873 0.000018881 -0.000022775 25 1 0.000003442 0.000004437 -0.000001665 26 1 0.000002133 0.000005108 -0.000005230 27 1 0.000003128 -0.000000119 -0.000002736 28 1 -0.000017645 -0.000011205 -0.000004167 29 6 -0.000208704 -0.000366452 0.000466540 30 1 0.000046260 -0.000057227 0.000003146 31 1 -0.000035553 0.000048163 0.000007803 32 1 -0.000246772 -0.000602438 -0.000287915 33 1 0.000044001 0.000002931 0.000007323 34 1 -0.000393284 -0.000923060 0.000985736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065561 RMS 0.000457514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180261 RMS 0.000466841 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 --- 0.00042 0.00092 0.00164 0.00214 0.00294 Eigenvalues --- 0.00377 0.01135 0.01297 0.01928 0.01993 Eigenvalues --- 0.02064 0.02139 0.02168 0.02277 0.02335 Eigenvalues --- 0.02387 0.02411 0.02499 0.02792 0.02941 Eigenvalues --- 0.03077 0.03475 0.04030 0.04519 0.04710 Eigenvalues --- 0.04968 0.05213 0.05334 0.05396 0.05660 Eigenvalues --- 0.06786 0.06946 0.08340 0.10217 0.11585 Eigenvalues --- 0.12179 0.12741 0.13334 0.13434 0.13626 Eigenvalues --- 0.13948 0.14385 0.14456 0.14805 0.14954 Eigenvalues --- 0.15363 0.15649 0.15929 0.15953 0.16051 Eigenvalues --- 0.16249 0.16367 0.16444 0.16755 0.17045 Eigenvalues --- 0.17208 0.18640 0.19649 0.19849 0.20080 Eigenvalues --- 0.21614 0.21883 0.22022 0.23327 0.27527 Eigenvalues --- 0.30855 0.32498 0.33571 0.33701 0.33813 Eigenvalues --- 0.33876 0.33995 0.34026 0.34064 0.34087 Eigenvalues --- 0.34258 0.34368 0.34547 0.34557 0.34694 Eigenvalues --- 0.34760 0.34945 0.35120 0.35127 0.35140 Eigenvalues --- 0.35158 0.35271 0.35568 0.41518 0.41636 Eigenvalues --- 0.45510 0.45775 0.46709 0.50140 0.61229 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.71714666D-04 EMin= 4.24981360D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08339120 RMS(Int)= 0.00273225 Iteration 2 RMS(Cart)= 0.00433959 RMS(Int)= 0.00008785 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.00008751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008751 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000581 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000636 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000672 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53314 0.00021 0.00000 0.00015 0.00015 2.53330 R2 2.83697 -0.00035 0.00000 0.00019 0.00019 2.83716 R3 2.06238 -0.00002 0.00000 -0.00048 -0.00048 2.06190 R4 2.88259 0.00024 0.00000 0.00069 0.00069 2.88328 R5 2.06517 0.00012 0.00000 -0.00099 -0.00099 2.06417 R6 2.08722 -0.00017 0.00000 -0.00134 -0.00134 2.08588 R7 2.93621 -0.00176 0.00000 0.00092 0.00092 2.93713 R8 3.65898 0.00108 0.00000 0.00592 0.00592 3.66491 R9 2.07453 0.00013 0.00000 0.00007 0.00007 2.07460 R10 2.06469 -0.00008 0.00000 -0.00025 -0.00025 2.06444 R11 2.07353 -0.00015 0.00000 -0.00026 -0.00026 2.07327 R12 3.57967 -0.00007 0.00000 -0.00091 -0.00091 3.57876 R13 3.59274 0.00032 0.00000 0.00036 0.00036 3.59310 R14 3.59642 0.00005 0.00000 -0.00046 -0.00046 3.59596 R15 2.07195 0.00001 0.00000 -0.00037 -0.00037 2.07158 R16 2.06696 0.00028 0.00000 0.00004 0.00004 2.06700 R17 2.07198 -0.00001 0.00000 -0.00009 -0.00009 2.07189 R18 2.07264 0.00000 0.00000 -0.00004 -0.00004 2.07260 R19 2.07253 0.00005 0.00000 0.00012 0.00012 2.07265 R20 2.06702 -0.00055 0.00000 0.00011 0.00011 2.06713 R21 2.66208 -0.00002 0.00000 0.00028 0.00028 2.66235 R22 2.65829 -0.00003 0.00000 -0.00018 -0.00018 2.65811 R23 2.63693 0.00001 0.00000 -0.00013 -0.00013 2.63680 R24 2.05711 -0.00001 0.00000 0.00010 0.00010 2.05721 R25 2.63867 0.00000 0.00000 0.00018 0.00018 2.63885 R26 2.05479 0.00000 0.00000 -0.00002 -0.00002 2.05477 R27 2.63608 0.00001 0.00000 -0.00026 -0.00026 2.63582 R28 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63977 -0.00002 0.00000 0.00026 0.00026 2.64003 R30 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R31 2.05495 -0.00001 0.00000 0.00008 0.00008 2.05504 R32 2.07676 -0.00004 0.00000 -0.00048 -0.00048 2.07629 R33 2.07688 0.00001 0.00000 -0.00007 -0.00007 2.07681 R34 2.05754 -0.00068 0.00000 0.00103 0.00103 2.05858 A1 2.29127 0.00114 0.00000 -0.00876 -0.00881 2.28246 A2 2.01243 -0.00062 0.00000 0.00304 0.00299 2.01542 A3 1.97857 -0.00050 0.00000 0.00501 0.00496 1.98353 A4 2.35465 0.00218 0.00000 -0.00984 -0.01036 2.34429 A5 1.98534 -0.00103 0.00000 0.00432 0.00379 1.98914 A6 1.94279 -0.00114 0.00000 0.00712 0.00659 1.94938 A7 1.86926 0.00047 0.00000 0.01099 0.01045 1.87971 A8 1.88280 -0.00195 0.00000 -0.01140 -0.01154 1.87126 A9 2.10587 0.00120 0.00000 -0.00863 -0.00882 2.09705 A10 1.87067 -0.00083 0.00000 -0.03834 -0.03827 1.83240 A11 1.81565 0.00011 0.00000 0.04493 0.04492 1.86057 A12 1.90652 0.00087 0.00000 -0.00062 -0.00065 1.90587 A13 1.92815 0.00023 0.00000 -0.00086 -0.00086 1.92729 A14 1.95669 0.00010 0.00000 0.00028 0.00028 1.95698 A15 1.94484 -0.00062 0.00000 0.00100 0.00100 1.94584 A16 1.88236 -0.00007 0.00000 0.00011 0.00011 1.88247 A17 1.87009 0.00015 0.00000 0.00136 0.00136 1.87145 A18 1.87820 0.00023 0.00000 -0.00189 -0.00189 1.87631 A19 1.94749 -0.00041 0.00000 -0.00643 -0.00642 1.94106 A20 1.95910 0.00070 0.00000 0.00361 0.00358 1.96268 A21 1.89171 -0.00007 0.00000 0.00802 0.00802 1.89973 A22 1.94850 -0.00001 0.00000 -0.00413 -0.00413 1.94437 A23 1.88344 0.00046 0.00000 -0.00011 -0.00009 1.88334 A24 1.82718 -0.00069 0.00000 -0.00018 -0.00021 1.82697 A25 1.93296 0.00021 0.00000 -0.00031 -0.00032 1.93264 A26 1.95292 -0.00030 0.00000 -0.00225 -0.00226 1.95067 A27 1.94269 0.00000 0.00000 0.00045 0.00045 1.94314 A28 1.88226 0.00004 0.00000 0.00107 0.00107 1.88333 A29 1.87967 -0.00003 0.00000 0.00180 0.00180 1.88147 A30 1.87010 0.00008 0.00000 -0.00060 -0.00060 1.86950 A31 1.91022 -0.00021 0.00000 -0.00306 -0.00306 1.90717 A32 1.92910 -0.00008 0.00000 0.00429 0.00429 1.93339 A33 2.00264 0.00068 0.00000 -0.00056 -0.00057 2.00208 A34 1.86934 0.00000 0.00000 0.00087 0.00087 1.87021 A35 1.87818 -0.00023 0.00000 -0.00207 -0.00207 1.87611 A36 1.86906 -0.00022 0.00000 0.00055 0.00054 1.86960 A37 2.11205 0.00006 0.00000 0.00166 0.00166 2.11371 A38 2.12795 -0.00007 0.00000 -0.00172 -0.00172 2.12623 A39 2.04316 0.00001 0.00000 0.00006 0.00006 2.04322 A40 2.12417 0.00000 0.00000 -0.00004 -0.00004 2.12414 A41 2.09312 -0.00002 0.00000 -0.00015 -0.00015 2.09298 A42 2.06589 0.00002 0.00000 0.00018 0.00018 2.06607 A43 2.09433 -0.00001 0.00000 0.00002 0.00002 2.09435 A44 2.09323 0.00001 0.00000 0.00027 0.00027 2.09350 A45 2.09562 0.00000 0.00000 -0.00029 -0.00029 2.09533 A46 2.08601 0.00000 0.00000 -0.00007 -0.00007 2.08594 A47 2.09830 0.00000 0.00000 0.00010 0.00010 2.09840 A48 2.09888 0.00000 0.00000 -0.00003 -0.00003 2.09884 A49 2.09563 -0.00001 0.00000 0.00017 0.00017 2.09580 A50 2.09567 0.00001 0.00000 -0.00023 -0.00023 2.09544 A51 2.09189 0.00000 0.00000 0.00006 0.00006 2.09195 A52 2.12307 0.00001 0.00000 -0.00015 -0.00015 2.12291 A53 2.09150 -0.00004 0.00000 0.00048 0.00048 2.09198 A54 2.06862 0.00003 0.00000 -0.00033 -0.00033 2.06829 A55 1.92301 -0.00007 0.00000 -0.00049 -0.00049 1.92252 A56 1.93820 0.00007 0.00000 0.00478 0.00478 1.94298 A57 1.97963 -0.00004 0.00000 -0.00464 -0.00465 1.97499 A58 1.85535 0.00000 0.00000 0.00013 0.00013 1.85548 A59 1.87732 0.00012 0.00000 -0.00107 -0.00108 1.87624 A60 1.88505 -0.00009 0.00000 0.00144 0.00144 1.88650 D1 0.02918 -0.00057 0.00000 0.05805 0.05800 0.08718 D2 -3.07813 -0.00078 0.00000 -0.00907 -0.00904 -3.08716 D3 3.12107 -0.00024 0.00000 0.03881 0.03877 -3.12334 D4 0.01377 -0.00045 0.00000 -0.02831 -0.02827 -0.01450 D5 2.09530 0.00012 0.00000 0.00217 0.00217 2.09747 D6 -2.13691 0.00012 0.00000 0.00497 0.00497 -2.13194 D7 -0.01021 0.00004 0.00000 0.00708 0.00707 -0.00314 D8 -0.99735 -0.00020 0.00000 0.02116 0.02116 -0.97619 D9 1.05362 -0.00020 0.00000 0.02395 0.02396 1.07758 D10 -3.10286 -0.00028 0.00000 0.02606 0.02606 -3.07680 D11 -1.48353 -0.00072 0.00000 0.00000 0.00000 -1.48353 D12 2.79103 0.00097 0.00000 0.04456 0.04468 2.83572 D13 0.58472 0.00062 0.00000 0.06378 0.06378 0.64850 D14 1.62437 -0.00052 0.00000 0.06591 0.06590 1.69027 D15 -0.38425 0.00117 0.00000 0.11047 0.11058 -0.27367 D16 -2.59056 0.00082 0.00000 0.12970 0.12968 -2.46088 D17 0.89458 -0.00061 0.00000 0.00989 0.01001 0.90459 D18 2.99462 -0.00048 0.00000 0.00963 0.00975 3.00437 D19 -1.18220 -0.00055 0.00000 0.00810 0.00822 -1.17398 D20 -1.11311 0.00022 0.00000 0.02193 0.02177 -1.09135 D21 0.98693 0.00035 0.00000 0.02167 0.02151 1.00844 D22 3.09330 0.00028 0.00000 0.02014 0.01998 3.11328 D23 -3.07006 0.00010 0.00000 -0.01068 -0.01063 -3.08070 D24 -0.97002 0.00024 0.00000 -0.01094 -0.01089 -0.98091 D25 1.13635 0.00017 0.00000 -0.01247 -0.01242 1.12393 D26 0.65937 -0.00137 0.00000 -0.10955 -0.10959 0.54978 D27 -1.54288 -0.00159 0.00000 -0.10175 -0.10178 -1.64466 D28 2.73087 -0.00110 0.00000 -0.10842 -0.10849 2.62239 D29 2.75428 0.00009 0.00000 -0.06320 -0.06316 2.69112 D30 0.55203 -0.00013 0.00000 -0.05540 -0.05535 0.49667 D31 -1.45740 0.00036 0.00000 -0.06208 -0.06206 -1.51946 D32 -1.53602 -0.00044 0.00000 -0.08508 -0.08507 -1.62109 D33 2.54491 -0.00065 0.00000 -0.07728 -0.07726 2.46766 D34 0.53549 -0.00016 0.00000 -0.08395 -0.08396 0.45152 D35 2.99865 -0.00017 0.00000 -0.00670 -0.00671 2.99194 D36 -1.18385 -0.00017 0.00000 -0.00707 -0.00708 -1.19093 D37 0.90806 -0.00027 0.00000 -0.00906 -0.00906 0.89899 D38 -1.07649 0.00044 0.00000 -0.01019 -0.01018 -1.08667 D39 1.02421 0.00043 0.00000 -0.01056 -0.01055 1.01365 D40 3.11611 0.00034 0.00000 -0.01255 -0.01254 3.10357 D41 0.92221 -0.00013 0.00000 -0.01269 -0.01269 0.90952 D42 3.02290 -0.00013 0.00000 -0.01306 -0.01306 3.00984 D43 -1.16838 -0.00023 0.00000 -0.01504 -0.01505 -1.18343 D44 -3.08076 0.00012 0.00000 0.01970 0.01970 -3.06106 D45 -1.02599 -0.00004 0.00000 0.02146 0.02146 -1.00453 D46 1.08941 0.00010 0.00000 0.02507 0.02506 1.11448 D47 1.00073 0.00013 0.00000 0.02875 0.02875 1.02948 D48 3.05550 -0.00004 0.00000 0.03051 0.03051 3.08601 D49 -1.11228 0.00010 0.00000 0.03411 0.03412 -1.07817 D50 -1.03245 -0.00002 0.00000 0.03100 0.03100 -1.00145 D51 1.02231 -0.00018 0.00000 0.03276 0.03276 1.05507 D52 3.13772 -0.00004 0.00000 0.03637 0.03636 -3.10910 D53 1.27364 0.00023 0.00000 0.02459 0.02458 1.29823 D54 -1.87588 0.00023 0.00000 0.02561 0.02561 -1.85027 D55 -2.89794 -0.00004 0.00000 0.02143 0.02144 -2.87650 D56 0.23572 -0.00004 0.00000 0.02246 0.02246 0.25818 D57 -0.82031 -0.00019 0.00000 0.01651 0.01651 -0.80379 D58 2.31335 -0.00018 0.00000 0.01754 0.01754 2.33089 D59 3.13778 0.00000 0.00000 0.00031 0.00031 3.13809 D60 -0.00400 0.00000 0.00000 -0.00052 -0.00052 -0.00452 D61 0.00374 0.00000 0.00000 -0.00066 -0.00066 0.00309 D62 -3.13803 0.00000 0.00000 -0.00149 -0.00149 -3.13952 D63 -3.13487 0.00000 0.00000 -0.00075 -0.00075 -3.13562 D64 0.00376 -0.00001 0.00000 -0.00101 -0.00101 0.00275 D65 -0.00091 0.00000 0.00000 0.00024 0.00024 -0.00067 D66 3.13772 0.00000 0.00000 -0.00002 -0.00002 3.13770 D67 -0.00413 0.00000 0.00000 0.00046 0.00046 -0.00367 D68 3.14114 0.00000 0.00000 0.00006 0.00006 3.14119 D69 3.13764 0.00000 0.00000 0.00128 0.00128 3.13892 D70 -0.00028 0.00000 0.00000 0.00088 0.00088 0.00060 D71 0.00156 0.00000 0.00000 0.00016 0.00016 0.00172 D72 -3.13854 0.00000 0.00000 -0.00059 -0.00059 -3.13913 D73 3.13947 0.00000 0.00000 0.00057 0.00057 3.14004 D74 -0.00063 0.00000 0.00000 -0.00018 -0.00018 -0.00081 D75 0.00121 0.00000 0.00000 -0.00057 -0.00057 0.00064 D76 -3.13966 0.00000 0.00000 -0.00002 -0.00002 -3.13968 D77 3.14131 0.00000 0.00000 0.00019 0.00019 3.14150 D78 0.00043 0.00000 0.00000 0.00074 0.00074 0.00117 D79 -0.00153 0.00000 0.00000 0.00036 0.00036 -0.00117 D80 -3.14019 0.00000 0.00000 0.00062 0.00062 -3.13957 D81 3.13935 0.00000 0.00000 -0.00019 -0.00019 3.13916 D82 0.00068 0.00000 0.00000 0.00007 0.00007 0.00075 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.311372 0.001800 NO RMS Displacement 0.084226 0.001200 NO Predicted change in Energy=-4.365500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005531 -0.272268 0.144602 2 6 0 1.252802 -0.374052 0.625295 3 6 0 2.101003 0.466349 1.575160 4 1 0 2.576511 1.266411 0.981722 5 6 0 3.276287 -0.429327 2.057028 6 1 0 3.793310 -0.877609 1.198559 7 1 0 4.012737 0.133869 2.634879 8 1 0 2.921046 -1.253024 2.688704 9 14 0 1.283509 1.325798 3.109523 10 6 0 -0.171146 0.308986 3.770240 11 1 0 -0.530349 0.718307 4.721638 12 1 0 -1.011021 0.299825 3.069565 13 1 0 0.117176 -0.734790 3.941968 14 6 0 0.768490 3.120043 2.747996 15 1 0 0.390157 3.580578 3.668690 16 1 0 1.630459 3.713620 2.419903 17 1 0 -0.006605 3.228149 1.983724 18 6 0 2.577691 1.465989 4.497496 19 6 0 3.617984 2.413654 4.429678 20 6 0 4.571085 2.530005 5.442114 21 6 0 4.506061 1.697329 6.561223 22 6 0 3.485304 0.751466 6.655586 23 6 0 2.537150 0.640360 5.635589 24 1 0 1.751277 -0.104516 5.736439 25 1 0 3.425217 0.099748 7.523931 26 1 0 5.245288 1.786285 7.353291 27 1 0 5.362261 3.271381 5.360223 28 1 0 3.692288 3.077813 3.570327 29 6 0 -1.021866 0.810666 0.305208 30 1 0 -1.297814 1.219278 -0.676669 31 1 0 -1.948511 0.419885 0.748399 32 1 0 -0.676682 1.640877 0.920260 33 1 0 -0.307735 -1.077392 -0.521854 34 1 0 1.785692 -1.267048 0.291023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340564 0.000000 3 C 2.642546 1.525766 0.000000 4 H 3.110987 2.137841 1.103801 0.000000 5 C 3.792082 2.479396 1.554260 2.126381 0.000000 6 H 3.978005 2.652617 2.193616 2.474760 1.097834 7 H 4.735412 3.451616 2.210944 2.465426 1.092456 8 H 3.991813 2.795226 2.206512 3.062686 1.097126 9 Si 3.602471 3.010286 1.939386 2.490566 2.856462 10 C 3.676183 3.519212 3.163194 4.030151 3.919821 11 H 4.713562 4.599229 4.109479 4.892849 4.786198 12 H 3.148980 3.399039 3.456250 4.261897 4.465188 13 H 3.827059 3.524217 3.313621 4.337764 3.691381 14 C 4.343678 4.116931 3.192683 3.134424 4.400513 15 H 5.235604 5.064140 4.124110 4.165971 5.196782 16 H 4.868746 4.480213 3.388182 2.992025 4.472633 17 H 3.954166 4.050591 3.498067 3.394836 4.915271 18 C 5.346516 4.487207 3.125150 3.521435 3.167988 19 C 6.214971 5.276242 3.773792 3.780110 3.718705 20 C 7.533966 6.530413 5.031234 5.046790 4.678991 21 C 8.081281 7.078811 5.671018 5.919433 5.130573 22 C 7.453171 6.528037 5.273358 5.769212 4.752335 23 C 6.114975 5.270828 4.087491 4.695952 3.807446 24 H 5.860410 5.142463 4.214788 5.016751 3.996151 25 H 8.141692 7.248107 6.105392 6.699396 5.494464 26 H 9.146468 8.116214 6.709363 6.927448 6.069292 27 H 8.273736 7.252337 5.729809 5.563415 5.381229 28 H 6.045726 5.151667 3.651387 3.350673 3.842286 29 C 1.501361 2.584594 3.388752 3.689673 4.804225 30 H 2.144272 3.277111 4.146034 4.214603 5.577939 31 H 2.159150 3.300591 4.133310 4.609433 5.452723 32 H 2.174209 2.805327 3.086089 3.275251 4.604775 33 H 1.091112 2.060562 3.547200 4.009119 4.462717 34 H 2.044505 1.092314 2.180159 2.742421 2.458134 6 7 8 9 10 6 H 0.000000 7 H 1.770382 0.000000 8 H 1.767007 1.765830 0.000000 9 Si 3.847842 3.015737 3.083657 0.000000 10 C 4.872213 4.338731 3.629221 1.893798 0.000000 11 H 5.801126 5.033464 4.464426 2.501607 1.096235 12 H 5.288536 5.045259 4.244709 2.513779 1.093810 13 H 4.589189 4.199815 3.114632 2.509844 1.096397 14 C 5.247048 4.410801 4.874498 1.901385 3.135274 15 H 6.128493 5.106041 5.543418 2.488931 3.320947 16 H 5.220057 4.305355 5.138621 2.509512 4.081755 17 H 5.649166 5.114067 5.398986 2.559445 3.426402 18 C 4.225301 2.702452 3.283695 1.902901 3.069798 19 C 4.615548 2.928234 4.118402 2.894135 4.384289 20 C 5.497684 3.732799 4.961371 4.207049 5.496985 21 C 5.991368 4.254874 5.119889 4.736783 5.620796 22 C 5.703323 4.101913 4.480236 4.213351 4.678743 23 C 4.854833 3.382033 3.523692 2.902146 3.305178 24 H 5.035865 3.845869 3.460654 3.027423 2.780761 25 H 6.411011 4.924345 5.046147 5.057382 5.202673 26 H 6.861873 5.149084 6.033065 5.823857 6.660212 27 H 6.082366 4.369519 5.793685 5.048482 6.474753 28 H 4.613117 3.105569 4.486449 3.013987 4.757361 29 C 5.180180 5.588618 5.048408 3.666646 3.603034 30 H 5.816610 6.351883 5.936059 4.583648 4.676859 31 H 5.903782 6.259161 5.502363 4.103844 3.507541 32 H 5.138195 5.215520 4.944261 2.955418 3.186203 33 H 4.451775 5.486219 4.556705 4.636192 4.512513 34 H 2.237367 3.523629 2.652942 3.862509 4.291625 11 12 13 14 15 11 H 0.000000 12 H 1.770740 0.000000 13 H 1.771628 1.761915 0.000000 14 C 3.369063 3.350179 4.087728 0.000000 15 H 3.185691 3.617401 4.332620 1.096771 0.000000 16 H 4.351894 4.365029 4.939136 1.096799 1.765083 17 H 3.750972 3.280699 4.422095 1.093879 1.766561 18 C 3.204556 4.034573 3.347562 3.011620 3.153365 19 C 4.490892 5.267435 4.733520 3.383291 3.515635 20 C 5.461315 6.462399 5.722467 4.697462 4.661427 21 C 5.450503 6.677042 5.660213 5.525781 5.371596 22 C 4.457210 5.768923 4.573507 5.316060 5.148336 23 C 3.201708 4.392034 3.258169 4.197044 4.138013 24 H 2.629197 3.860829 2.507520 4.504935 4.439386 25 H 4.886918 6.289803 4.946721 6.244193 6.015867 26 H 6.436160 7.726660 6.655109 6.559677 6.353587 27 H 6.453591 7.395674 6.750687 5.286716 5.261056 28 H 4.972268 5.485353 5.239798 3.037532 3.341634 29 C 4.444657 2.811182 4.112405 3.808649 4.580309 30 H 5.475555 3.868063 5.210796 4.428414 5.225622 31 H 4.229287 2.506215 3.974823 4.321035 4.897698 32 H 3.914463 2.555331 3.924885 2.759905 3.529086 33 H 5.546919 3.910196 4.497070 5.428503 6.304316 34 H 5.379223 4.242286 4.049278 5.130106 6.070884 16 17 18 19 20 16 H 0.000000 17 H 1.762360 0.000000 18 C 3.203980 4.012835 0.000000 19 C 3.111168 4.447892 1.408857 0.000000 20 C 4.379725 5.779543 2.449093 1.395337 0.000000 21 C 5.430014 6.607652 2.833920 2.417703 1.396418 22 C 5.491432 6.336694 2.447786 2.781212 2.411356 23 C 4.539565 5.148151 1.406613 2.401456 2.782999 24 H 5.058871 5.317864 2.164353 3.396086 3.870226 25 H 6.506331 7.228983 3.426985 3.868556 3.398990 26 H 6.412482 7.648111 3.920998 3.404294 2.158765 27 H 4.771520 6.342503 3.428932 2.155020 1.087338 28 H 2.445172 4.027619 2.167936 1.088629 2.139151 29 C 4.464740 3.113261 5.564309 6.411632 7.786208 30 H 4.938146 3.574979 6.469343 7.187934 8.579131 31 H 5.143117 3.630892 5.969637 6.965113 8.305944 32 H 3.445010 2.024695 4.839230 5.599764 6.984037 33 H 5.946792 4.990620 6.323634 7.219166 8.507945 34 H 5.418790 5.126828 5.078501 5.833809 6.979238 21 22 23 24 25 21 C 0.000000 22 C 1.394814 0.000000 23 C 2.418800 1.397045 0.000000 24 H 3.393487 2.141118 1.087478 0.000000 25 H 2.155759 1.087369 2.155635 2.457423 0.000000 26 H 1.087079 2.157588 3.405533 4.289225 2.487204 27 H 2.157109 3.398662 3.870316 4.957563 4.300353 28 H 3.393144 3.869568 3.397179 4.311239 4.956933 29 C 8.395348 7.787515 6.411595 6.166534 8.508344 30 H 9.289811 8.766929 7.408556 7.223389 9.529440 31 H 8.779652 8.033128 6.637348 6.232493 8.653743 32 H 7.660580 7.141929 5.793451 5.668947 7.925221 33 H 9.002317 8.321509 6.997010 6.659749 8.947360 34 H 7.450057 6.889901 5.724271 5.568234 7.541295 26 27 28 29 30 26 H 0.000000 27 H 2.488275 0.000000 28 H 4.288434 2.455607 0.000000 29 C 9.481799 8.506784 6.166376 0.000000 30 H 10.373714 9.220184 6.811185 1.098724 0.000000 31 H 9.861155 9.102052 6.844448 1.099000 1.758766 32 H 8.744985 7.670766 5.308064 1.089353 1.764578 33 H 10.052593 9.255243 7.071907 2.181463 2.505777 34 H 8.436070 7.686740 5.767734 3.492775 4.077531 31 32 33 34 31 H 0.000000 32 H 1.771414 0.000000 33 H 2.558814 3.099162 0.000000 34 H 4.123010 3.862027 2.253703 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150395 0.3356051 0.3217629 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.9545040321 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001989 0.009224 -0.002631 Rot= 1.000000 -0.000845 0.000201 0.000205 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) = -796.927661441 A.U. after 12 cycles NFock= 12 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 0.001321515 0.002043042 -0.002820512 2 6 -0.002420768 -0.002544172 0.004528279 3 6 0.003850735 -0.001085804 -0.002086835 4 1 -0.002684624 0.001998766 0.000563832 5 6 0.000142104 -0.000051318 -0.000246191 6 1 -0.000094868 -0.000047384 -0.000022439 7 1 0.000079501 -0.000006077 0.000012108 8 1 0.000046351 -0.000039475 0.000025523 9 14 -0.000268021 0.000126343 -0.000158149 10 6 0.000129829 0.000062207 -0.000071867 11 1 -0.000075404 0.000004839 0.000063276 12 1 0.000008848 0.000061804 -0.000055415 13 1 -0.000050323 0.000032263 0.000017225 14 6 0.000011578 -0.000111151 -0.000079637 15 1 0.000035042 0.000042880 0.000010959 16 1 -0.000039916 -0.000027271 0.000015732 17 1 -0.000241186 -0.000349072 -0.000278208 18 6 0.000086677 -0.000137207 -0.000122125 19 6 -0.000061861 -0.000029328 -0.000057456 20 6 0.000019708 -0.000015072 0.000068841 21 6 0.000067581 0.000030170 -0.000082922 22 6 -0.000108635 -0.000024425 0.000030508 23 6 0.000111028 0.000001708 0.000159452 24 1 0.000001219 0.000017033 -0.000009521 25 1 -0.000004940 -0.000015788 -0.000015048 26 1 -0.000007791 0.000022051 -0.000008743 27 1 -0.000011680 0.000020893 -0.000030095 28 1 -0.000025437 0.000027511 0.000061566 29 6 0.000156797 -0.000168177 0.000209776 30 1 0.000003398 -0.000027212 -0.000053417 31 1 0.000046364 0.000014409 0.000031561 32 1 0.000175035 0.000380035 0.000369284 33 1 -0.000128278 -0.000035680 -0.000060293 34 1 -0.000069577 -0.000171338 0.000090951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528279 RMS 0.000884223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002673654 RMS 0.000459660 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= -3.67D-04 DEPred=-4.37D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.7741D+00 1.0829D+00 Trust test= 8.40D-01 RLast= 3.61D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00093 0.00164 0.00214 0.00294 Eigenvalues --- 0.00423 0.01140 0.01294 0.01846 0.01994 Eigenvalues --- 0.02064 0.02139 0.02169 0.02281 0.02381 Eigenvalues --- 0.02387 0.02423 0.02500 0.02744 0.02922 Eigenvalues --- 0.03093 0.03477 0.04065 0.04512 0.04718 Eigenvalues --- 0.04957 0.05215 0.05335 0.05396 0.05665 Eigenvalues --- 0.06802 0.06931 0.08335 0.10329 0.11576 Eigenvalues --- 0.12170 0.12737 0.13333 0.13434 0.13632 Eigenvalues --- 0.13939 0.14389 0.14447 0.14812 0.14962 Eigenvalues --- 0.15370 0.15657 0.15928 0.15954 0.16051 Eigenvalues --- 0.16250 0.16380 0.16424 0.16717 0.17018 Eigenvalues --- 0.17197 0.18640 0.19621 0.19848 0.20076 Eigenvalues --- 0.21279 0.21880 0.22003 0.23312 0.27480 Eigenvalues --- 0.31079 0.32497 0.33570 0.33732 0.33815 Eigenvalues --- 0.33877 0.33995 0.34031 0.34061 0.34082 Eigenvalues --- 0.34248 0.34369 0.34550 0.34584 0.34703 Eigenvalues --- 0.34763 0.34947 0.35119 0.35127 0.35140 Eigenvalues --- 0.35158 0.35273 0.35573 0.41521 0.41639 Eigenvalues --- 0.45510 0.45775 0.46710 0.53764 0.63087 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.03495700D-05 EMin= 4.35711973D-04 Quartic linear search produced a step of -0.06794. Iteration 1 RMS(Cart)= 0.01361648 RMS(Int)= 0.00003871 Iteration 2 RMS(Cart)= 0.00006692 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 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 2.53330 -0.00048 -0.00001 -0.00031 -0.00032 2.53298 R2 2.83716 -0.00006 -0.00001 -0.00048 -0.00049 2.83667 R3 2.06190 0.00010 0.00003 0.00022 0.00026 2.06216 R4 2.88328 -0.00066 -0.00005 0.00007 0.00002 2.88330 R5 2.06417 0.00008 0.00007 -0.00003 0.00004 2.06421 R6 2.08588 -0.00001 0.00009 0.00011 0.00020 2.08609 R7 2.93713 0.00015 -0.00006 -0.00015 -0.00022 2.93691 R8 3.66491 -0.00034 -0.00040 -0.00036 -0.00077 3.66414 R9 2.07460 -0.00001 -0.00001 -0.00014 -0.00015 2.07446 R10 2.06444 0.00006 0.00002 0.00021 0.00023 2.06467 R11 2.07327 0.00003 0.00002 0.00006 0.00008 2.07335 R12 3.57876 -0.00011 0.00006 -0.00030 -0.00024 3.57852 R13 3.59310 -0.00029 -0.00002 -0.00061 -0.00063 3.59246 R14 3.59596 0.00003 0.00003 -0.00002 0.00001 3.59597 R15 2.07158 0.00008 0.00002 0.00021 0.00024 2.07182 R16 2.06700 0.00003 0.00000 0.00000 -0.00001 2.06699 R17 2.07189 -0.00004 0.00001 -0.00007 -0.00007 2.07182 R18 2.07260 0.00002 0.00000 -0.00013 -0.00013 2.07247 R19 2.07265 -0.00005 -0.00001 -0.00022 -0.00023 2.07242 R20 2.06713 0.00033 -0.00001 0.00036 0.00036 2.06749 R21 2.66235 -0.00007 -0.00002 -0.00023 -0.00025 2.66211 R22 2.65811 0.00010 0.00001 0.00038 0.00039 2.65850 R23 2.63680 0.00002 0.00001 0.00006 0.00007 2.63688 R24 2.05721 -0.00004 -0.00001 -0.00018 -0.00019 2.05702 R25 2.63885 -0.00003 -0.00001 -0.00017 -0.00018 2.63867 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63582 0.00006 0.00002 0.00023 0.00025 2.63607 R28 2.05428 -0.00001 0.00000 -0.00002 -0.00002 2.05426 R29 2.64003 -0.00008 -0.00002 -0.00027 -0.00029 2.63974 R30 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R31 2.05504 -0.00001 -0.00001 -0.00008 -0.00008 2.05495 R32 2.07629 0.00004 0.00003 0.00019 0.00023 2.07651 R33 2.07681 -0.00004 0.00000 -0.00011 -0.00010 2.07670 R34 2.05858 0.00056 -0.00007 0.00030 0.00023 2.05881 A1 2.28246 -0.00136 0.00060 -0.00268 -0.00208 2.28039 A2 2.01542 0.00078 -0.00020 0.00219 0.00199 2.01741 A3 1.98353 0.00058 -0.00034 0.00057 0.00023 1.98376 A4 2.34429 -0.00223 0.00070 -0.00433 -0.00359 2.34070 A5 1.98914 0.00109 -0.00026 0.00152 0.00129 1.99043 A6 1.94938 0.00117 -0.00045 0.00256 0.00215 1.95153 A7 1.87971 0.00027 -0.00071 -0.00069 -0.00137 1.87834 A8 1.87126 0.00071 0.00078 -0.00026 0.00053 1.87179 A9 2.09705 -0.00164 0.00060 -0.00168 -0.00108 2.09597 A10 1.83240 0.00060 0.00260 -0.00508 -0.00248 1.82992 A11 1.86057 -0.00066 -0.00305 0.00084 -0.00221 1.85836 A12 1.90587 0.00097 0.00004 0.00611 0.00616 1.91202 A13 1.92729 -0.00011 0.00006 -0.00097 -0.00091 1.92638 A14 1.95698 0.00009 -0.00002 0.00000 -0.00002 1.95696 A15 1.94584 0.00008 -0.00007 0.00059 0.00052 1.94636 A16 1.88247 0.00002 -0.00001 0.00067 0.00066 1.88313 A17 1.87145 -0.00003 -0.00009 -0.00003 -0.00012 1.87133 A18 1.87631 -0.00006 0.00013 -0.00024 -0.00011 1.87620 A19 1.94106 0.00022 0.00044 0.00277 0.00320 1.94426 A20 1.96268 -0.00040 -0.00024 -0.00493 -0.00517 1.95751 A21 1.89973 0.00009 -0.00054 0.00094 0.00040 1.90013 A22 1.94437 -0.00017 0.00028 -0.00255 -0.00227 1.94210 A23 1.88334 -0.00013 0.00001 -0.00067 -0.00066 1.88268 A24 1.82697 0.00041 0.00001 0.00477 0.00479 1.83176 A25 1.93264 0.00009 0.00002 -0.00045 -0.00043 1.93221 A26 1.95067 -0.00015 0.00015 0.00014 0.00029 1.95096 A27 1.94314 0.00008 -0.00003 0.00101 0.00098 1.94412 A28 1.88333 0.00000 -0.00007 -0.00037 -0.00044 1.88289 A29 1.88147 -0.00005 -0.00012 -0.00003 -0.00015 1.88132 A30 1.86950 0.00003 0.00004 -0.00034 -0.00030 1.86920 A31 1.90717 0.00014 0.00021 0.00201 0.00221 1.90938 A32 1.93339 0.00010 -0.00029 0.00194 0.00165 1.93504 A33 2.00208 -0.00057 0.00004 -0.00569 -0.00565 1.99643 A34 1.87021 -0.00004 -0.00006 0.00074 0.00068 1.87089 A35 1.87611 0.00020 0.00014 0.00104 0.00118 1.87729 A36 1.86960 0.00021 -0.00004 0.00028 0.00024 1.86984 A37 2.11371 0.00000 -0.00011 0.00014 0.00002 2.11374 A38 2.12623 0.00004 0.00012 0.00005 0.00017 2.12640 A39 2.04322 -0.00003 0.00000 -0.00020 -0.00020 2.04302 A40 2.12414 0.00000 0.00000 0.00011 0.00011 2.12425 A41 2.09298 0.00002 0.00001 0.00005 0.00006 2.09304 A42 2.06607 -0.00002 -0.00001 -0.00016 -0.00017 2.06590 A43 2.09435 0.00001 0.00000 0.00002 0.00001 2.09437 A44 2.09350 -0.00004 -0.00002 -0.00019 -0.00021 2.09329 A45 2.09533 0.00002 0.00002 0.00017 0.00019 2.09552 A46 2.08594 0.00001 0.00000 0.00002 0.00003 2.08597 A47 2.09840 -0.00001 -0.00001 -0.00004 -0.00005 2.09836 A48 2.09884 0.00000 0.00000 0.00001 0.00002 2.09886 A49 2.09580 -0.00004 -0.00001 -0.00013 -0.00014 2.09566 A50 2.09544 0.00005 0.00002 0.00013 0.00014 2.09558 A51 2.09195 0.00000 0.00000 0.00000 0.00000 2.09194 A52 2.12291 0.00005 0.00001 0.00017 0.00018 2.12310 A53 2.09198 -0.00004 -0.00003 -0.00010 -0.00013 2.09185 A54 2.06829 -0.00001 0.00002 -0.00008 -0.00006 2.06823 A55 1.92252 -0.00004 0.00003 0.00025 0.00028 1.92281 A56 1.94298 0.00000 -0.00032 -0.00050 -0.00082 1.94216 A57 1.97499 -0.00003 0.00032 0.00016 0.00047 1.97546 A58 1.85548 0.00004 -0.00001 0.00006 0.00005 1.85553 A59 1.87624 0.00006 0.00007 0.00022 0.00029 1.87653 A60 1.88650 -0.00002 -0.00010 -0.00017 -0.00027 1.88623 D1 0.08718 -0.00075 -0.00394 0.00229 -0.00165 0.08554 D2 -3.08716 0.00047 0.00061 -0.00818 -0.00756 -3.09473 D3 -3.12334 -0.00068 -0.00263 0.00394 0.00131 -3.12203 D4 -0.01450 0.00054 0.00192 -0.00653 -0.00461 -0.01911 D5 2.09747 0.00004 -0.00015 0.00261 0.00247 2.09994 D6 -2.13194 0.00006 -0.00034 0.00253 0.00219 -2.12974 D7 -0.00314 0.00001 -0.00048 0.00205 0.00157 -0.00157 D8 -0.97619 -0.00004 -0.00144 0.00093 -0.00050 -0.97670 D9 1.07758 -0.00002 -0.00163 0.00085 -0.00077 1.07681 D10 -3.07680 -0.00006 -0.00177 0.00037 -0.00140 -3.07820 D11 -1.48353 0.00267 0.00000 0.00000 0.00000 -1.48353 D12 2.83572 0.00152 -0.00304 0.00629 0.00324 2.83896 D13 0.64850 0.00079 -0.00433 -0.00070 -0.00503 0.64348 D14 1.69027 0.00148 -0.00448 0.01031 0.00584 1.69610 D15 -0.27367 0.00032 -0.00751 0.01660 0.00907 -0.26459 D16 -2.46088 -0.00041 -0.00881 0.00961 0.00080 -2.46008 D17 0.90459 0.00054 -0.00068 -0.00703 -0.00772 0.89686 D18 3.00437 0.00055 -0.00066 -0.00685 -0.00752 2.99685 D19 -1.17398 0.00059 -0.00056 -0.00674 -0.00731 -1.18128 D20 -1.09135 -0.00035 -0.00148 -0.00379 -0.00526 -1.09661 D21 1.00844 -0.00034 -0.00146 -0.00361 -0.00506 1.00338 D22 3.11328 -0.00030 -0.00136 -0.00350 -0.00484 3.10843 D23 -3.08070 -0.00033 0.00072 -0.00495 -0.00423 -3.08492 D24 -0.98091 -0.00032 0.00074 -0.00477 -0.00403 -0.98494 D25 1.12393 -0.00028 0.00084 -0.00466 -0.00381 1.12011 D26 0.54978 0.00066 0.00745 -0.01021 -0.00276 0.54702 D27 -1.64466 0.00102 0.00691 -0.00517 0.00175 -1.64292 D28 2.62239 0.00069 0.00737 -0.00877 -0.00139 2.62100 D29 2.69112 -0.00074 0.00429 -0.01163 -0.00734 2.68377 D30 0.49667 -0.00039 0.00376 -0.00659 -0.00284 0.49384 D31 -1.51946 -0.00071 0.00422 -0.01019 -0.00597 -1.52543 D32 -1.62109 0.00008 0.00578 -0.01422 -0.00844 -1.62953 D33 2.46766 0.00044 0.00525 -0.00918 -0.00393 2.46372 D34 0.45152 0.00011 0.00570 -0.01277 -0.00707 0.44445 D35 2.99194 0.00024 0.00046 -0.00095 -0.00049 2.99145 D36 -1.19093 0.00021 0.00048 -0.00164 -0.00115 -1.19208 D37 0.89899 0.00020 0.00062 -0.00128 -0.00066 0.89833 D38 -1.08667 -0.00024 0.00069 -0.00729 -0.00660 -1.09327 D39 1.01365 -0.00028 0.00072 -0.00797 -0.00726 1.00640 D40 3.10357 -0.00029 0.00085 -0.00762 -0.00677 3.09680 D41 0.90952 0.00009 0.00086 -0.00331 -0.00245 0.90706 D42 3.00984 0.00005 0.00089 -0.00400 -0.00311 3.00673 D43 -1.18343 0.00004 0.00102 -0.00365 -0.00262 -1.18605 D44 -3.06106 -0.00013 -0.00134 0.00050 -0.00083 -3.06189 D45 -1.00453 -0.00004 -0.00146 0.00380 0.00235 -1.00218 D46 1.11448 -0.00011 -0.00170 0.00154 -0.00015 1.11432 D47 1.02948 0.00002 -0.00195 0.00266 0.00069 1.03018 D48 3.08601 0.00011 -0.00207 0.00595 0.00388 3.08989 D49 -1.07817 0.00005 -0.00232 0.00369 0.00137 -1.07680 D50 -1.00145 0.00002 -0.00211 0.00198 -0.00013 -1.00158 D51 1.05507 0.00011 -0.00223 0.00528 0.00305 1.05812 D52 -3.10910 0.00004 -0.00247 0.00302 0.00055 -3.10856 D53 1.29823 -0.00010 -0.00167 0.01650 0.01484 1.31306 D54 -1.85027 -0.00014 -0.00174 0.01518 0.01345 -1.83683 D55 -2.87650 0.00014 -0.00146 0.01999 0.01854 -2.85796 D56 0.25818 0.00010 -0.00153 0.01868 0.01715 0.27533 D57 -0.80379 0.00010 -0.00112 0.01917 0.01805 -0.78574 D58 2.33089 0.00006 -0.00119 0.01786 0.01666 2.34756 D59 3.13809 -0.00003 -0.00002 -0.00062 -0.00064 3.13745 D60 -0.00452 0.00001 0.00004 0.00120 0.00124 -0.00328 D61 0.00309 0.00001 0.00004 0.00064 0.00069 0.00377 D62 -3.13952 0.00005 0.00010 0.00246 0.00256 -3.13696 D63 -3.13562 0.00003 0.00005 0.00066 0.00071 -3.13491 D64 0.00275 0.00002 0.00007 -0.00011 -0.00004 0.00271 D65 -0.00067 -0.00001 -0.00002 -0.00061 -0.00062 -0.00129 D66 3.13770 -0.00002 0.00000 -0.00138 -0.00137 3.13632 D67 -0.00367 0.00000 -0.00003 -0.00008 -0.00011 -0.00378 D68 3.14119 0.00001 0.00000 0.00085 0.00084 -3.14115 D69 3.13892 -0.00003 -0.00009 -0.00188 -0.00196 3.13696 D70 0.00060 -0.00002 -0.00006 -0.00095 -0.00101 -0.00041 D71 0.00172 -0.00002 -0.00001 -0.00053 -0.00054 0.00118 D72 -3.13913 0.00001 0.00004 0.00067 0.00071 -3.13841 D73 3.14004 -0.00003 -0.00004 -0.00146 -0.00150 3.13854 D74 -0.00081 0.00000 0.00001 -0.00026 -0.00024 -0.00105 D75 0.00064 0.00002 0.00004 0.00057 0.00061 0.00125 D76 -3.13968 0.00001 0.00000 0.00051 0.00051 -3.13917 D77 3.14150 -0.00001 -0.00001 -0.00064 -0.00065 3.14084 D78 0.00117 -0.00002 -0.00005 -0.00070 -0.00075 0.00042 D79 -0.00117 0.00000 -0.00002 0.00002 -0.00001 -0.00118 D80 -3.13957 0.00000 -0.00004 0.00077 0.00073 -3.13884 D81 3.13916 0.00000 0.00001 0.00008 0.00009 3.13925 D82 0.00075 0.00001 0.00000 0.00083 0.00083 0.00158 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.042585 0.001800 NO RMS Displacement 0.013628 0.001200 NO Predicted change in Energy=-2.703608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004313 -0.273365 0.151831 2 6 0 1.253375 -0.378355 0.626674 3 6 0 2.103221 0.462174 1.574972 4 1 0 2.575810 1.262672 0.979591 5 6 0 3.283440 -0.430533 2.049870 6 1 0 3.792813 -0.880920 1.188037 7 1 0 4.024249 0.135512 2.619533 8 1 0 2.934978 -1.252748 2.687300 9 14 0 1.285605 1.325610 3.106516 10 6 0 -0.175206 0.318973 3.768867 11 1 0 -0.532133 0.732990 4.719235 12 1 0 -1.015216 0.313494 3.068321 13 1 0 0.105837 -0.726297 3.943316 14 6 0 0.774530 3.117762 2.731037 15 1 0 0.394049 3.587391 3.646155 16 1 0 1.636559 3.708216 2.397910 17 1 0 0.000918 3.215549 1.963608 18 6 0 2.577294 1.464473 4.496949 19 6 0 3.609666 2.421182 4.438426 20 6 0 4.560468 2.537233 5.453109 21 6 0 4.500899 1.695095 6.565301 22 6 0 3.487431 0.740413 6.650988 23 6 0 2.541776 0.629775 5.628831 24 1 0 1.761271 -0.121514 5.723113 25 1 0 3.431238 0.081495 7.514143 26 1 0 5.237954 1.784252 7.359353 27 1 0 5.344970 3.286433 5.378521 28 1 0 3.678638 3.094118 3.585611 29 6 0 -1.018839 0.811705 0.322400 30 1 0 -1.300858 1.223777 -0.656436 31 1 0 -1.943058 0.421410 0.770916 32 1 0 -0.667816 1.639355 0.937818 33 1 0 -0.315831 -1.076428 -0.514066 34 1 0 1.782237 -1.274255 0.293709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340394 0.000000 3 C 2.640410 1.525777 0.000000 4 H 3.107603 2.136903 1.103909 0.000000 5 C 3.792088 2.479793 1.554146 2.124425 0.000000 6 H 3.974366 2.648857 2.192793 2.473769 1.097755 7 H 4.734619 3.451563 2.210919 2.461274 1.092575 8 H 3.997073 2.799738 2.206819 3.061471 1.097169 9 Si 3.595635 3.009012 1.938981 2.488453 2.862147 10 C 3.669611 3.521433 3.166214 4.029729 3.934329 11 H 4.707621 4.601324 4.111547 4.891299 4.799780 12 H 3.144799 3.403940 3.460759 4.261362 4.479874 13 H 3.819792 3.526758 3.318292 4.340556 3.710765 14 C 4.329581 4.108585 3.186543 3.123064 4.398751 15 H 5.221841 5.057949 4.120443 4.156316 5.200040 16 H 4.854079 4.470366 3.381094 2.979011 4.467952 17 H 3.931293 4.033879 3.485942 3.378177 4.906761 18 C 5.340446 4.486402 3.125268 3.523142 3.174569 19 C 6.215630 5.283841 3.782388 3.791377 3.734154 20 C 7.534026 6.536971 5.038241 5.057245 4.692597 21 C 8.076306 7.079046 5.672066 5.923943 5.137082 22 C 7.443044 6.521887 5.268719 5.767890 4.752159 23 C 6.103435 5.262878 4.080956 4.692244 3.805691 24 H 5.843727 5.128120 4.202939 5.008038 3.988133 25 H 8.128553 7.238217 6.097729 6.695320 5.490200 26 H 9.141836 8.116816 6.710701 6.932562 6.075855 27 H 8.277262 7.263048 5.740415 5.578031 5.398672 28 H 6.052392 5.166747 3.667661 3.370721 3.864951 29 C 1.501103 2.582979 3.382065 3.681952 4.799678 30 H 2.144341 3.276783 4.140890 4.207927 5.574641 31 H 2.158294 3.298123 4.125596 4.601243 5.447735 32 H 2.174403 2.803380 3.077396 3.265692 4.597121 33 H 1.091247 2.061796 3.547279 4.007991 4.466061 34 H 2.045220 1.092335 2.181708 2.745213 2.459589 6 7 8 9 10 6 H 0.000000 7 H 1.770841 0.000000 8 H 1.766898 1.765891 0.000000 9 Si 3.851679 3.025502 3.089354 0.000000 10 C 4.883196 4.357757 3.648745 1.893672 0.000000 11 H 5.811989 5.052360 4.482496 2.501246 1.096360 12 H 5.298985 5.062539 4.266419 2.513885 1.093806 13 H 4.605352 4.224816 3.139867 2.510460 1.096361 14 C 5.242169 4.412133 4.875531 1.901049 3.132460 15 H 6.128601 5.113489 5.550015 2.490328 3.319889 16 H 5.212811 4.302836 5.136225 2.510399 4.080316 17 H 5.635693 5.109212 5.394266 2.555098 3.417621 18 C 4.234059 2.717445 3.284213 1.902906 3.068962 19 C 4.637074 2.950346 4.125458 2.894050 4.380964 20 C 5.519411 3.752991 4.965467 4.207048 5.493992 21 C 6.004349 4.269494 5.116715 4.736859 5.619583 22 C 5.706647 4.111777 4.470875 4.213524 4.679652 23 C 4.854683 3.390856 3.514414 2.902452 3.307273 24 H 5.027005 3.849590 3.445786 3.027707 2.786225 25 H 6.409103 4.930699 5.032384 5.057543 5.204798 26 H 6.875807 5.163073 6.029523 5.823920 6.658898 27 H 6.110333 4.391426 5.801283 5.048294 6.470637 28 H 4.643525 3.131470 4.500582 3.013928 4.752591 29 C 5.173616 5.582723 5.048503 3.650460 3.582267 30 H 5.811825 6.346105 5.937681 4.567271 4.655005 31 H 5.896632 6.253629 5.501870 4.086180 3.481882 32 H 5.129484 5.206263 4.940149 2.935564 3.162422 33 H 4.451554 5.488582 4.565916 4.630658 4.506710 34 H 2.235386 3.524701 2.656794 3.862360 4.294960 11 12 13 14 15 11 H 0.000000 12 H 1.770554 0.000000 13 H 1.771602 1.761687 0.000000 14 C 3.368595 3.343781 4.085775 0.000000 15 H 3.186992 3.610861 4.333506 1.096704 0.000000 16 H 4.352441 4.359530 4.939261 1.096678 1.765374 17 H 3.747095 3.267238 4.412301 1.094068 1.767423 18 C 3.202033 4.033840 3.348744 3.016914 3.161834 19 C 4.481444 5.263941 4.735882 3.382070 3.511115 20 C 5.452379 6.459139 5.724844 4.698937 4.661219 21 C 5.446560 6.675718 5.661671 5.532756 5.382232 22 C 4.459666 5.769887 4.573610 5.327067 5.167526 23 C 3.207325 4.394137 3.257866 4.208379 4.158272 24 H 2.645307 3.866010 2.504776 4.518748 4.465314 25 H 4.893288 6.292067 4.945870 6.257405 6.039633 26 H 6.431895 7.725168 6.656635 6.566713 6.364163 27 H 6.441666 7.391032 6.753542 5.284557 5.253883 28 H 4.958893 5.480121 5.242941 3.027326 3.321974 29 C 4.424391 2.790755 4.091623 3.786238 4.555001 30 H 5.452490 3.844999 5.190308 4.401066 5.193425 31 H 4.204404 2.480041 3.947065 4.300892 4.873654 32 H 3.890890 2.533306 3.902290 2.735267 3.501070 33 H 5.541499 3.905704 4.490952 5.413945 6.289878 34 H 5.382435 4.247960 4.053419 5.123070 6.066429 16 17 18 19 20 16 H 0.000000 17 H 1.762572 0.000000 18 C 3.213306 4.015196 0.000000 19 C 3.116619 4.447337 1.408726 0.000000 20 C 4.388016 5.781541 2.449088 1.395375 0.000000 21 C 5.442816 6.613410 2.833994 2.417663 1.396322 22 C 5.506565 6.344573 2.447958 2.781251 2.411407 23 C 4.553578 5.155196 1.406819 2.401373 2.782874 24 H 5.073398 5.326229 2.164423 3.395922 3.870057 25 H 6.523023 7.238635 3.427143 3.868593 3.399070 26 H 6.425543 7.654360 3.921062 3.404235 2.158642 27 H 4.776427 6.342361 3.428810 2.154928 1.087340 28 H 2.440868 4.021351 2.167773 1.088528 2.138993 29 C 4.443946 3.084142 5.548436 6.399621 7.773691 30 H 4.912218 3.539266 6.454098 7.176674 8.567779 31 H 5.124828 3.606767 5.950201 6.948558 8.288273 32 H 3.423770 1.995955 4.819620 5.582326 6.966275 33 H 5.931631 4.965910 6.319543 7.222879 8.511404 34 H 5.410536 5.110772 5.079367 5.845890 6.990380 21 22 23 24 25 21 C 0.000000 22 C 1.394947 0.000000 23 C 2.418686 1.396893 0.000000 24 H 3.393363 2.140911 1.087434 0.000000 25 H 2.155964 1.087367 2.155494 2.457191 0.000000 26 H 1.087068 2.157709 3.405422 4.289119 2.487481 27 H 2.157142 3.398800 3.870192 4.957393 4.300568 28 H 3.392924 3.869499 3.397086 4.311091 4.956861 29 C 8.379839 7.769336 6.392909 6.145536 8.488672 30 H 9.275560 8.749846 7.390755 7.203130 9.510831 31 H 8.759095 8.010445 6.614869 6.208146 8.629583 32 H 7.641157 7.121411 5.772897 5.648024 7.904254 33 H 8.999981 8.312864 6.986575 6.642937 8.934956 34 H 7.452585 6.883427 5.715397 5.550466 7.529404 26 27 28 29 30 26 H 0.000000 27 H 2.488313 0.000000 28 H 4.288164 2.455233 0.000000 29 C 9.466362 8.496275 6.158266 0.000000 30 H 10.359685 9.210987 6.803567 1.098844 0.000000 31 H 9.840313 9.085908 6.831496 1.098944 1.758849 32 H 8.725550 7.654169 5.293279 1.089477 1.764962 33 H 10.050808 9.262926 7.082131 2.181500 2.506290 34 H 8.439180 7.703781 5.789269 3.492574 4.080246 31 32 33 34 31 H 0.000000 32 H 1.771296 0.000000 33 H 2.557844 3.099570 0.000000 34 H 4.120780 3.860926 2.256883 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2137398 0.3361034 0.3221630 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.1911682927 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002120 -0.000712 -0.000932 Rot= 1.000000 -0.000068 0.000141 -0.000062 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) = -796.927687338 A.U. after 10 cycles NFock= 10 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 0.001214810 0.001903384 -0.002836722 2 6 -0.002654202 -0.002722726 0.004960769 3 6 0.004139313 -0.001160681 -0.002705827 4 1 -0.002783012 0.002075433 0.000584745 5 6 -0.000118715 -0.000085045 0.000121868 6 1 0.000014964 0.000002119 0.000007620 7 1 0.000031902 0.000024830 0.000054385 8 1 0.000067322 -0.000032758 0.000015481 9 14 0.000025021 0.000000689 0.000009335 10 6 0.000008831 -0.000068075 -0.000012622 11 1 0.000011966 -0.000002417 0.000019412 12 1 0.000043990 0.000041512 -0.000009876 13 1 -0.000021909 0.000014529 0.000038244 14 6 0.000027286 -0.000139352 -0.000013740 15 1 -0.000014264 0.000060417 -0.000006294 16 1 0.000003436 0.000005548 -0.000011451 17 1 -0.000039628 0.000018704 0.000029815 18 6 -0.000004077 -0.000033842 -0.000081243 19 6 -0.000036230 0.000011722 -0.000070594 20 6 0.000008762 -0.000001082 0.000075333 21 6 0.000025910 0.000033632 -0.000033495 22 6 -0.000006404 -0.000012464 -0.000005133 23 6 0.000041020 0.000012562 0.000025926 24 1 -0.000027968 -0.000028866 -0.000016274 25 1 -0.000003134 0.000000056 -0.000008703 26 1 0.000008781 -0.000000865 -0.000009024 27 1 0.000008639 -0.000003155 -0.000021985 28 1 0.000007306 0.000007768 -0.000003304 29 6 0.000002037 0.000013402 -0.000094949 30 1 -0.000005597 -0.000020963 0.000006854 31 1 -0.000024350 0.000029616 -0.000002727 32 1 0.000021380 0.000046148 0.000047623 33 1 -0.000016680 -0.000005638 0.000021097 34 1 0.000043493 0.000015857 -0.000074544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004960769 RMS 0.000942197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740182 RMS 0.000332954 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= -2.59D-05 DEPred=-2.70D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 1.8212D+00 1.6024D-01 Trust test= 9.58D-01 RLast= 5.34D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00042 0.00091 0.00163 0.00204 0.00295 Eigenvalues --- 0.00412 0.01138 0.01296 0.01932 0.01995 Eigenvalues --- 0.02065 0.02138 0.02170 0.02284 0.02386 Eigenvalues --- 0.02401 0.02497 0.02534 0.02850 0.02975 Eigenvalues --- 0.03077 0.03493 0.04063 0.04503 0.04712 Eigenvalues --- 0.04951 0.05215 0.05335 0.05398 0.05686 Eigenvalues --- 0.06799 0.06936 0.08280 0.10389 0.11724 Eigenvalues --- 0.12194 0.12724 0.13336 0.13432 0.13630 Eigenvalues --- 0.13958 0.14386 0.14430 0.14819 0.14981 Eigenvalues --- 0.15380 0.15647 0.15929 0.15956 0.16046 Eigenvalues --- 0.16241 0.16372 0.16450 0.16727 0.17094 Eigenvalues --- 0.17220 0.18634 0.19675 0.19857 0.20064 Eigenvalues --- 0.21819 0.21944 0.22125 0.23362 0.27566 Eigenvalues --- 0.31024 0.32537 0.33553 0.33717 0.33813 Eigenvalues --- 0.33876 0.33999 0.34020 0.34049 0.34122 Eigenvalues --- 0.34258 0.34377 0.34544 0.34579 0.34698 Eigenvalues --- 0.34794 0.34949 0.35119 0.35128 0.35140 Eigenvalues --- 0.35158 0.35282 0.35561 0.41525 0.41645 Eigenvalues --- 0.45510 0.45774 0.46712 0.51727 0.62267 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.53497352D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95568 0.04432 Iteration 1 RMS(Cart)= 0.01486867 RMS(Int)= 0.00013878 Iteration 2 RMS(Cart)= 0.00015702 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000064 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 2.53298 0.00004 0.00001 -0.00002 -0.00001 2.53297 R2 2.83667 0.00004 0.00002 -0.00004 -0.00002 2.83666 R3 2.06216 -0.00001 -0.00001 0.00002 0.00001 2.06217 R4 2.88330 -0.00008 0.00000 -0.00012 -0.00012 2.88318 R5 2.06421 0.00003 0.00000 0.00003 0.00003 2.06425 R6 2.08609 0.00000 -0.00001 -0.00010 -0.00011 2.08598 R7 2.93691 0.00011 0.00001 0.00064 0.00065 2.93756 R8 3.66414 -0.00012 0.00003 0.00002 0.00005 3.66420 R9 2.07446 0.00000 0.00001 -0.00002 -0.00001 2.07444 R10 2.06467 0.00007 -0.00001 0.00019 0.00018 2.06485 R11 2.07335 0.00001 0.00000 0.00004 0.00004 2.07339 R12 3.57852 -0.00001 0.00001 -0.00023 -0.00022 3.57830 R13 3.59246 -0.00004 0.00003 -0.00047 -0.00044 3.59202 R14 3.59597 -0.00010 0.00000 -0.00052 -0.00052 3.59545 R15 2.07182 0.00001 -0.00001 0.00009 0.00008 2.07190 R16 2.06699 -0.00002 0.00000 -0.00001 -0.00001 2.06698 R17 2.07182 -0.00001 0.00000 -0.00014 -0.00014 2.07168 R18 2.07247 0.00003 0.00001 0.00001 0.00001 2.07248 R19 2.07242 0.00001 0.00001 0.00003 0.00004 2.07246 R20 2.06749 0.00001 -0.00002 0.00012 0.00010 2.06759 R21 2.66211 0.00000 0.00001 -0.00015 -0.00014 2.66196 R22 2.65850 0.00000 -0.00002 0.00021 0.00019 2.65870 R23 2.63688 0.00005 0.00000 0.00023 0.00023 2.63710 R24 2.05702 0.00000 0.00001 -0.00009 -0.00008 2.05694 R25 2.63867 -0.00002 0.00001 -0.00016 -0.00015 2.63852 R26 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R27 2.63607 0.00003 -0.00001 0.00018 0.00017 2.63624 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63974 -0.00002 0.00001 -0.00019 -0.00018 2.63957 R30 2.05483 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05495 0.00004 0.00000 0.00016 0.00017 2.05512 R32 2.07651 -0.00001 -0.00001 -0.00004 -0.00005 2.07646 R33 2.07670 0.00000 0.00000 -0.00003 -0.00003 2.07668 R34 2.05881 0.00007 -0.00001 0.00022 0.00021 2.05902 A1 2.28039 -0.00005 0.00009 -0.00164 -0.00155 2.27883 A2 2.01741 0.00003 -0.00009 0.00087 0.00078 2.01819 A3 1.98376 0.00002 -0.00001 0.00054 0.00052 1.98429 A4 2.34070 -0.00005 0.00016 -0.00153 -0.00138 2.33932 A5 1.99043 0.00007 -0.00006 0.00039 0.00033 1.99076 A6 1.95153 0.00002 -0.00010 0.00100 0.00090 1.95243 A7 1.87834 0.00000 0.00006 0.00083 0.00089 1.87923 A8 1.87179 0.00049 -0.00002 0.00001 -0.00002 1.87177 A9 2.09597 -0.00029 0.00005 -0.00093 -0.00088 2.09509 A10 1.82992 0.00102 0.00011 -0.00035 -0.00024 1.82967 A11 1.85836 -0.00077 0.00010 0.00178 0.00188 1.86024 A12 1.91202 -0.00026 -0.00027 -0.00124 -0.00151 1.91051 A13 1.92638 0.00001 0.00004 -0.00024 -0.00020 1.92618 A14 1.95696 -0.00002 0.00000 -0.00018 -0.00018 1.95678 A15 1.94636 0.00011 -0.00002 0.00088 0.00085 1.94721 A16 1.88313 0.00000 -0.00003 0.00000 -0.00003 1.88310 A17 1.87133 -0.00004 0.00001 -0.00017 -0.00017 1.87116 A18 1.87620 -0.00005 0.00000 -0.00030 -0.00030 1.87590 A19 1.94426 0.00003 -0.00014 0.00004 -0.00010 1.94416 A20 1.95751 0.00001 0.00023 0.00096 0.00119 1.95870 A21 1.90013 -0.00007 -0.00002 -0.00098 -0.00100 1.89913 A22 1.94210 -0.00003 0.00010 -0.00142 -0.00132 1.94077 A23 1.88268 0.00000 0.00003 0.00030 0.00033 1.88302 A24 1.83176 0.00006 -0.00021 0.00114 0.00093 1.83269 A25 1.93221 0.00000 0.00002 -0.00042 -0.00040 1.93181 A26 1.95096 -0.00009 -0.00001 -0.00121 -0.00122 1.94974 A27 1.94412 0.00006 -0.00004 0.00133 0.00129 1.94541 A28 1.88289 0.00003 0.00002 0.00014 0.00016 1.88305 A29 1.88132 -0.00003 0.00001 -0.00002 -0.00001 1.88131 A30 1.86920 0.00002 0.00001 0.00020 0.00021 1.86941 A31 1.90938 0.00007 -0.00010 0.00003 -0.00007 1.90931 A32 1.93504 -0.00001 -0.00007 0.00159 0.00152 1.93655 A33 1.99643 0.00002 0.00025 -0.00112 -0.00087 1.99556 A34 1.87089 -0.00003 -0.00003 0.00037 0.00034 1.87123 A35 1.87729 -0.00005 -0.00005 -0.00072 -0.00077 1.87651 A36 1.86984 0.00000 -0.00001 -0.00012 -0.00013 1.86971 A37 2.11374 0.00003 0.00000 0.00050 0.00050 2.11424 A38 2.12640 -0.00005 -0.00001 -0.00061 -0.00062 2.12578 A39 2.04302 0.00002 0.00001 0.00011 0.00012 2.04314 A40 2.12425 -0.00003 0.00000 -0.00020 -0.00020 2.12405 A41 2.09304 0.00003 0.00000 0.00022 0.00022 2.09326 A42 2.06590 0.00001 0.00001 -0.00003 -0.00002 2.06588 A43 2.09437 0.00001 0.00000 0.00011 0.00011 2.09448 A44 2.09329 -0.00001 0.00001 -0.00020 -0.00019 2.09310 A45 2.09552 0.00000 -0.00001 0.00008 0.00007 2.09559 A46 2.08597 0.00000 0.00000 0.00003 0.00003 2.08600 A47 2.09836 0.00000 0.00000 0.00003 0.00004 2.09839 A48 2.09886 0.00000 0.00000 -0.00007 -0.00007 2.09879 A49 2.09566 -0.00001 0.00001 -0.00010 -0.00009 2.09557 A50 2.09558 0.00002 -0.00001 0.00011 0.00010 2.09569 A51 2.09194 -0.00001 0.00000 -0.00001 -0.00001 2.09193 A52 2.12310 0.00000 -0.00001 0.00004 0.00003 2.12313 A53 2.09185 -0.00002 0.00001 -0.00018 -0.00017 2.09168 A54 2.06823 0.00002 0.00000 0.00013 0.00014 2.06837 A55 1.92281 -0.00003 -0.00001 -0.00066 -0.00068 1.92213 A56 1.94216 0.00006 0.00004 0.00114 0.00117 1.94333 A57 1.97546 -0.00001 -0.00002 -0.00077 -0.00079 1.97467 A58 1.85553 -0.00002 0.00000 0.00000 0.00000 1.85553 A59 1.87653 0.00001 -0.00001 0.00003 0.00001 1.87654 A60 1.88623 -0.00002 0.00001 0.00029 0.00030 1.88653 D1 0.08554 -0.00060 0.00007 0.00922 0.00929 0.09483 D2 -3.09473 0.00080 0.00034 0.00406 0.00440 -3.09033 D3 -3.12203 -0.00065 -0.00006 0.00452 0.00446 -3.11757 D4 -0.01911 0.00075 0.00020 -0.00064 -0.00043 -0.01954 D5 2.09994 -0.00003 -0.00011 -0.00023 -0.00034 2.09960 D6 -2.12974 -0.00003 -0.00010 0.00006 -0.00004 -2.12978 D7 -0.00157 -0.00002 -0.00007 0.00073 0.00066 -0.00091 D8 -0.97670 0.00002 0.00002 0.00439 0.00441 -0.97228 D9 1.07681 0.00002 0.00003 0.00468 0.00471 1.08152 D10 -3.07820 0.00003 0.00006 0.00535 0.00541 -3.07279 D11 -1.48353 0.00274 0.00000 0.00000 0.00000 -1.48353 D12 2.83896 0.00133 -0.00014 0.00002 -0.00013 2.83883 D13 0.64348 0.00147 0.00022 0.00249 0.00271 0.64619 D14 1.69610 0.00136 -0.00026 0.00508 0.00482 1.70093 D15 -0.26459 -0.00004 -0.00040 0.00510 0.00470 -0.25990 D16 -2.46008 0.00009 -0.00004 0.00757 0.00754 -2.45254 D17 0.89686 0.00031 0.00034 0.00131 0.00165 0.89852 D18 2.99685 0.00030 0.00033 0.00102 0.00135 2.99820 D19 -1.18128 0.00029 0.00032 0.00112 0.00144 -1.17984 D20 -1.09661 -0.00037 0.00023 0.00053 0.00076 -1.09585 D21 1.00338 -0.00038 0.00022 0.00024 0.00046 1.00384 D22 3.10843 -0.00039 0.00021 0.00034 0.00055 3.10898 D23 -3.08492 0.00012 0.00019 -0.00079 -0.00060 -3.08553 D24 -0.98494 0.00010 0.00018 -0.00108 -0.00090 -0.98584 D25 1.12011 0.00010 0.00017 -0.00098 -0.00081 1.11930 D26 0.54702 0.00038 0.00012 -0.00532 -0.00520 0.54181 D27 -1.64292 0.00039 -0.00008 -0.00421 -0.00429 -1.64721 D28 2.62100 0.00035 0.00006 -0.00555 -0.00549 2.61551 D29 2.68377 -0.00051 0.00033 -0.00330 -0.00298 2.68080 D30 0.49384 -0.00050 0.00013 -0.00219 -0.00206 0.49178 D31 -1.52543 -0.00053 0.00026 -0.00353 -0.00326 -1.52869 D32 -1.62953 0.00016 0.00037 -0.00339 -0.00301 -1.63254 D33 2.46372 0.00017 0.00017 -0.00227 -0.00210 2.46162 D34 0.44445 0.00014 0.00031 -0.00361 -0.00330 0.44115 D35 2.99145 -0.00002 0.00002 -0.00511 -0.00509 2.98635 D36 -1.19208 -0.00004 0.00005 -0.00603 -0.00598 -1.19806 D37 0.89833 -0.00002 0.00003 -0.00569 -0.00566 0.89267 D38 -1.09327 -0.00001 0.00029 -0.00490 -0.00461 -1.09788 D39 1.00640 -0.00002 0.00032 -0.00582 -0.00550 1.00090 D40 3.09680 -0.00001 0.00030 -0.00548 -0.00518 3.09162 D41 0.90706 0.00005 0.00011 -0.00412 -0.00401 0.90305 D42 3.00673 0.00003 0.00014 -0.00504 -0.00490 3.00182 D43 -1.18605 0.00004 0.00012 -0.00470 -0.00459 -1.19064 D44 -3.06189 0.00003 0.00004 0.03111 0.03115 -3.03074 D45 -1.00218 0.00003 -0.00010 0.03254 0.03244 -0.96974 D46 1.11432 0.00004 0.00001 0.03278 0.03279 1.14711 D47 1.03018 0.00001 -0.00003 0.03143 0.03140 1.06157 D48 3.08989 0.00001 -0.00017 0.03286 0.03268 3.12257 D49 -1.07680 0.00001 -0.00006 0.03310 0.03304 -1.04376 D50 -1.00158 -0.00001 0.00001 0.03112 0.03113 -0.97046 D51 1.05812 -0.00001 -0.00014 0.03255 0.03242 1.09054 D52 -3.10856 -0.00001 -0.00002 0.03279 0.03277 -3.07579 D53 1.31306 0.00002 -0.00066 0.01724 0.01658 1.32964 D54 -1.83683 0.00002 -0.00060 0.01769 0.01710 -1.81973 D55 -2.85796 0.00001 -0.00082 0.01690 0.01607 -2.84189 D56 0.27533 0.00002 -0.00076 0.01735 0.01659 0.29192 D57 -0.78574 0.00000 -0.00080 0.01598 0.01518 -0.77056 D58 2.34756 0.00001 -0.00074 0.01644 0.01570 2.36325 D59 3.13745 0.00000 0.00003 0.00061 0.00064 3.13809 D60 -0.00328 0.00000 -0.00005 0.00121 0.00115 -0.00213 D61 0.00377 0.00000 -0.00003 0.00019 0.00016 0.00393 D62 -3.13696 0.00000 -0.00011 0.00078 0.00067 -3.13629 D63 -3.13491 -0.00001 -0.00003 -0.00089 -0.00093 -3.13583 D64 0.00271 0.00000 0.00000 -0.00082 -0.00082 0.00189 D65 -0.00129 0.00000 0.00003 -0.00046 -0.00043 -0.00172 D66 3.13632 0.00001 0.00006 -0.00038 -0.00032 3.13600 D67 -0.00378 0.00001 0.00001 0.00028 0.00028 -0.00350 D68 -3.14115 -0.00001 -0.00004 -0.00006 -0.00010 -3.14125 D69 3.13696 0.00001 0.00009 -0.00031 -0.00022 3.13674 D70 -0.00041 -0.00001 0.00004 -0.00065 -0.00060 -0.00101 D71 0.00118 -0.00001 0.00002 -0.00047 -0.00045 0.00073 D72 -3.13841 -0.00001 -0.00003 -0.00027 -0.00030 -3.13872 D73 3.13854 0.00001 0.00007 -0.00014 -0.00007 3.13847 D74 -0.00105 0.00000 0.00001 0.00007 0.00008 -0.00098 D75 0.00125 0.00000 -0.00003 0.00021 0.00018 0.00143 D76 -3.13917 0.00000 -0.00002 0.00025 0.00023 -3.13894 D77 3.14084 0.00000 0.00003 0.00001 0.00003 3.14088 D78 0.00042 0.00000 0.00003 0.00005 0.00008 0.00050 D79 -0.00118 0.00000 0.00000 0.00027 0.00027 -0.00091 D80 -3.13884 -0.00001 -0.00003 0.00020 0.00016 -3.13868 D81 3.13925 0.00001 0.00000 0.00022 0.00022 3.13947 D82 0.00158 0.00000 -0.00004 0.00015 0.00011 0.00170 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.066298 0.001800 NO RMS Displacement 0.014871 0.001200 NO Predicted change in Energy=-4.290632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002419 -0.280482 0.158931 2 6 0 1.251970 -0.384698 0.632643 3 6 0 2.102535 0.460816 1.575748 4 1 0 2.575364 1.258219 0.976525 5 6 0 3.282986 -0.429805 2.055092 6 1 0 3.792660 -0.883711 1.195293 7 1 0 4.023559 0.139109 2.622381 8 1 0 2.935313 -1.249517 2.696199 9 14 0 1.285338 1.328548 3.105124 10 6 0 -0.178144 0.326088 3.767575 11 1 0 -0.531543 0.739573 4.719537 12 1 0 -1.018986 0.327019 3.068016 13 1 0 0.097648 -0.721007 3.938974 14 6 0 0.776322 3.120669 2.727898 15 1 0 0.426124 3.601442 3.649306 16 1 0 1.631169 3.702660 2.362827 17 1 0 -0.019881 3.216081 1.983543 18 6 0 2.576978 1.465574 4.495411 19 6 0 3.600471 2.432179 4.446091 20 6 0 4.551340 2.545748 5.461156 21 6 0 4.500864 1.690935 6.563992 22 6 0 3.496013 0.726284 6.640513 23 6 0 2.550156 0.618427 5.618376 24 1 0 1.776269 -0.140685 5.705283 25 1 0 3.446729 0.057512 7.496481 26 1 0 5.238125 1.777957 7.358087 27 1 0 5.328964 3.302766 5.393770 28 1 0 3.662208 3.115259 3.600871 29 6 0 -1.013891 0.812725 0.317968 30 1 0 -1.295501 1.213280 -0.665722 31 1 0 -1.939634 0.434981 0.773990 32 1 0 -0.655301 1.646302 0.921093 33 1 0 -0.321908 -1.088339 -0.499102 34 1 0 1.777850 -1.285266 0.307591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340388 0.000000 3 C 2.639580 1.525714 0.000000 4 H 3.107428 2.137477 1.103851 0.000000 5 C 3.792077 2.480005 1.554491 2.124491 0.000000 6 H 3.975407 2.649660 2.192948 2.473365 1.097749 7 H 4.734365 3.451831 2.211169 2.461406 1.092670 8 H 3.997327 2.799968 2.207752 3.061958 1.097188 9 Si 3.593732 3.008237 1.939010 2.489989 2.860938 10 C 3.663720 3.518273 3.166032 4.029968 3.934895 11 H 4.703696 4.598653 4.110898 4.892035 4.797639 12 H 3.142467 3.405117 3.462464 4.261551 4.483945 13 H 3.806817 3.518151 3.316793 4.339645 3.712167 14 C 4.332014 4.111439 3.187650 3.126112 4.397943 15 H 5.237516 5.066714 4.119894 4.153755 5.191737 16 H 4.834812 4.454641 3.369159 2.964562 4.460994 17 H 3.944066 4.050697 3.501775 3.403322 4.920014 18 C 5.336865 4.483317 3.123951 3.524991 3.169553 19 C 6.219667 5.290808 3.790640 3.803540 3.742809 20 C 7.536170 6.541246 5.043807 5.066964 4.697223 21 C 8.071388 7.074212 5.669899 5.925756 5.129419 22 C 7.431668 6.508804 5.259668 5.762926 4.733710 23 C 6.091350 5.248722 4.070387 4.685803 3.785871 24 H 5.824784 5.105498 4.185847 4.995662 3.959505 25 H 8.112777 7.219750 6.084784 6.686614 5.465620 26 H 9.136610 8.111604 6.708370 6.934317 6.067827 27 H 8.283435 7.272387 5.750115 5.592364 5.409703 28 H 6.063998 5.183563 3.685074 3.393673 3.885964 29 C 1.501093 2.582047 3.379048 3.676264 4.798400 30 H 2.143822 3.275499 4.139690 4.205067 5.573608 31 H 2.159109 3.298210 4.120997 4.593904 5.446544 32 H 2.173933 2.801044 3.072395 3.254363 4.594157 33 H 1.091251 2.062292 3.547225 4.009738 4.466860 34 H 2.045446 1.092352 2.182303 2.748240 2.459880 6 7 8 9 10 6 H 0.000000 7 H 1.770891 0.000000 8 H 1.766798 1.765789 0.000000 9 Si 3.850740 3.024178 3.088050 0.000000 10 C 4.883394 4.358984 3.650205 1.893555 0.000000 11 H 5.809826 5.050502 4.479896 2.500856 1.096400 12 H 5.303291 5.065684 4.273195 2.512837 1.093800 13 H 4.605146 4.229183 3.142635 2.511292 1.096288 14 C 5.242350 4.409692 4.874503 1.900814 3.130754 15 H 6.121465 5.097437 5.544028 2.490066 3.332727 16 H 5.202881 4.299976 5.131860 2.511376 4.080217 17 H 5.653768 5.121062 5.402093 2.554275 3.399982 18 C 4.229397 2.712996 3.276780 1.902632 3.069018 19 C 4.647552 2.960251 4.130308 2.894138 4.378806 20 C 5.525791 3.758870 4.965941 4.207046 5.492097 21 C 5.996105 4.262895 5.104609 4.736528 5.619242 22 C 5.685992 4.094931 4.446999 4.212931 4.681171 23 C 4.833621 3.372928 3.489510 2.901805 3.309766 24 H 4.995791 3.825294 3.409909 3.026630 2.791473 25 H 6.380480 4.908792 5.001258 5.056794 5.207358 26 H 6.866867 5.156345 6.016789 5.823589 6.658504 27 H 6.124869 4.403794 5.807731 5.048400 6.467872 28 H 4.668573 3.153646 4.516423 3.014567 4.749271 29 C 5.172092 5.580321 5.050251 3.649762 3.582608 30 H 5.809486 6.344908 5.938658 4.570918 4.657222 31 H 5.897087 6.250101 5.504319 4.078369 3.475091 32 H 5.124501 5.201706 4.942598 2.938884 3.173815 33 H 4.454494 5.489387 4.565677 4.627637 4.497311 34 H 2.238017 3.525664 2.654514 3.860153 4.288807 11 12 13 14 15 11 H 0.000000 12 H 1.770685 0.000000 13 H 1.771568 1.761760 0.000000 14 C 3.368494 3.338157 4.084823 0.000000 15 H 3.202001 3.626029 4.344579 1.096711 0.000000 16 H 4.360193 4.349203 4.940116 1.096701 1.765618 17 H 3.725661 3.243605 4.397520 1.094123 1.766971 18 C 3.200033 4.032954 3.352288 3.017582 3.147062 19 C 4.473615 5.260245 4.740202 3.376689 3.475417 20 C 5.444995 6.455882 5.729231 4.695955 4.627602 21 C 5.443549 6.674643 5.665376 5.534616 5.361804 22 C 4.462235 5.771254 4.576227 5.332763 5.161209 23 C 3.212391 4.396366 3.260256 4.214566 4.157779 24 H 2.659426 3.871353 2.504873 4.527819 4.478108 25 H 4.899314 6.294962 4.947554 6.265253 6.040220 26 H 6.428784 7.724077 6.660304 6.568806 6.343147 27 H 6.431958 7.386519 6.758242 5.278881 5.212504 28 H 4.948014 5.474650 5.247603 3.015038 3.272761 29 C 4.428523 2.792615 4.086507 3.786718 4.576942 30 H 5.459765 3.847430 5.185128 4.409902 5.223674 31 H 4.200338 2.474228 3.937506 4.290349 4.887814 32 H 3.907128 2.545987 3.908796 2.736393 3.526357 33 H 5.533480 3.900447 4.472972 5.416215 6.305782 34 H 5.375736 4.247552 4.040843 5.125740 6.072408 16 17 18 19 20 16 H 0.000000 17 H 1.762549 0.000000 18 C 3.232185 4.014652 0.000000 19 C 3.135644 4.448100 1.408651 0.000000 20 C 4.411971 5.782663 2.448989 1.395495 0.000000 21 C 5.471012 6.613903 2.833929 2.417779 1.396245 22 C 5.534895 6.344129 2.447987 2.781453 2.411441 23 C 4.577732 5.154115 1.406922 2.401481 2.782808 24 H 5.095524 5.324038 2.164484 3.396013 3.870082 25 H 6.552692 7.237847 3.427175 3.868793 3.399122 26 H 6.455016 7.655099 3.920995 3.404356 2.158593 27 H 4.797939 6.344076 3.428666 2.154926 1.087344 28 H 2.450085 4.022896 2.167807 1.088488 2.139055 29 C 4.419221 3.088417 5.547214 6.399717 7.773516 30 H 4.892291 3.557671 6.457324 7.182401 8.573194 31 H 5.094386 3.589289 5.942296 6.940165 8.279952 32 H 3.396343 1.999191 4.822451 5.581649 6.966368 33 H 5.912598 4.978231 6.314362 7.227312 8.513507 34 H 5.396751 5.128624 5.073812 5.853933 6.994866 21 22 23 24 25 21 C 0.000000 22 C 1.395038 0.000000 23 C 2.418621 1.396798 0.000000 24 H 3.393469 2.140984 1.087522 0.000000 25 H 2.156109 1.087366 2.155400 2.457256 0.000000 26 H 1.087066 2.157749 3.405331 4.289218 2.487606 27 H 2.157120 3.398873 3.870129 4.957422 4.300683 28 H 3.392952 3.869657 3.397227 4.311204 4.957017 29 C 8.378341 7.766678 6.390189 6.141429 8.485195 30 H 9.278726 8.750820 7.391401 7.201298 9.510315 31 H 8.751089 8.002951 6.607567 6.201369 8.622487 32 H 7.643974 7.126823 5.778923 5.656353 7.911171 33 H 8.992819 8.297197 6.970318 6.617763 8.913189 34 H 7.444134 6.863259 5.694290 5.517712 7.501223 26 27 28 29 30 26 H 0.000000 27 H 2.488340 0.000000 28 H 4.288188 2.455141 0.000000 29 C 9.464811 8.496816 6.159953 0.000000 30 H 10.362849 9.217750 6.811770 1.098815 0.000000 31 H 9.832301 9.077394 6.823180 1.098930 1.758814 32 H 8.728384 7.652460 5.289606 1.089586 1.765034 33 H 10.043159 9.270388 7.095999 2.181855 2.504616 34 H 8.430085 7.715547 5.810432 3.492205 4.078672 31 32 33 34 31 H 0.000000 32 H 1.771567 0.000000 33 H 2.560919 3.099414 0.000000 34 H 4.122677 3.858848 2.257990 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2136695 0.3363905 0.3223682 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.3485213612 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000234 0.000018 -0.000534 Rot= 1.000000 -0.000123 -0.000010 -0.000156 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) = -796.927691851 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 0.001301477 0.002050758 -0.003088687 2 6 -0.002789734 -0.002903171 0.005216727 3 6 0.004277318 -0.001350244 -0.002741255 4 1 -0.002806324 0.002135785 0.000623722 5 6 -0.000039237 -0.000002858 0.000001231 6 1 0.000012056 -0.000003493 -0.000008363 7 1 -0.000006431 -0.000009183 -0.000003023 8 1 0.000003224 0.000008965 0.000000114 9 14 0.000028539 -0.000039758 0.000023653 10 6 -0.000008085 -0.000010059 0.000050901 11 1 0.000004654 -0.000010688 -0.000008120 12 1 0.000016157 0.000004889 -0.000004225 13 1 -0.000001407 -0.000001672 0.000016935 14 6 -0.000016704 0.000005466 -0.000061789 15 1 -0.000009996 0.000034267 -0.000013202 16 1 0.000025237 0.000017001 0.000023075 17 1 -0.000008715 -0.000031482 0.000021233 18 6 -0.000023139 -0.000020316 -0.000002786 19 6 -0.000001220 0.000020098 -0.000005810 20 6 0.000005107 -0.000004143 0.000001963 21 6 0.000010687 0.000010071 -0.000009734 22 6 0.000009514 -0.000000253 -0.000003309 23 6 0.000009010 0.000006927 -0.000010473 24 1 0.000002500 -0.000000776 -0.000005431 25 1 0.000005142 0.000008159 -0.000002094 26 1 0.000009972 0.000003438 -0.000007327 27 1 0.000006990 0.000000405 -0.000004837 28 1 -0.000021992 0.000005824 -0.000007722 29 6 -0.000010912 -0.000017790 -0.000025712 30 1 -0.000013903 0.000006285 0.000015359 31 1 -0.000020163 0.000010199 0.000008103 32 1 -0.000003046 0.000057336 0.000020872 33 1 0.000010007 0.000003999 0.000014547 34 1 0.000043419 0.000016011 -0.000024540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216727 RMS 0.000986939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823419 RMS 0.000341198 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= -4.51D-06 DEPred=-4.29D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.8212D+00 3.2344D-01 Trust test= 1.05D+00 RLast= 1.08D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00042 0.00089 0.00156 0.00187 0.00295 Eigenvalues --- 0.00460 0.01128 0.01297 0.01926 0.01985 Eigenvalues --- 0.02062 0.02138 0.02170 0.02283 0.02381 Eigenvalues --- 0.02400 0.02495 0.02497 0.02847 0.02939 Eigenvalues --- 0.03057 0.03479 0.04068 0.04508 0.04721 Eigenvalues --- 0.04936 0.05229 0.05331 0.05396 0.05686 Eigenvalues --- 0.06803 0.06934 0.08407 0.10412 0.11755 Eigenvalues --- 0.12196 0.12685 0.13289 0.13453 0.13636 Eigenvalues --- 0.13959 0.14358 0.14437 0.14822 0.14999 Eigenvalues --- 0.15385 0.15620 0.15946 0.15952 0.16059 Eigenvalues --- 0.16240 0.16394 0.16452 0.16727 0.17105 Eigenvalues --- 0.17345 0.18639 0.19765 0.19885 0.20039 Eigenvalues --- 0.21806 0.21917 0.22078 0.23329 0.27573 Eigenvalues --- 0.31134 0.32557 0.33567 0.33761 0.33810 Eigenvalues --- 0.33872 0.33994 0.34017 0.34048 0.34127 Eigenvalues --- 0.34259 0.34379 0.34563 0.34596 0.34729 Eigenvalues --- 0.34785 0.34957 0.35122 0.35128 0.35145 Eigenvalues --- 0.35159 0.35274 0.35566 0.41528 0.41636 Eigenvalues --- 0.45502 0.45772 0.46711 0.50561 0.62358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.66419763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08787 -0.04224 -0.04563 Iteration 1 RMS(Cart)= 0.00786433 RMS(Int)= 0.00002120 Iteration 2 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53297 0.00005 -0.00002 0.00011 0.00009 2.53306 R2 2.83666 0.00007 -0.00002 0.00022 0.00020 2.83686 R3 2.06217 -0.00002 0.00001 -0.00005 -0.00004 2.06212 R4 2.88318 -0.00008 -0.00001 -0.00021 -0.00022 2.88296 R5 2.06425 0.00002 0.00000 0.00006 0.00006 2.06431 R6 2.08598 0.00000 0.00000 -0.00001 -0.00001 2.08597 R7 2.93756 -0.00002 0.00005 -0.00003 0.00001 2.93757 R8 3.66420 0.00000 -0.00003 0.00012 0.00009 3.66429 R9 2.07444 0.00001 -0.00001 0.00005 0.00004 2.07448 R10 2.06485 -0.00001 0.00003 0.00003 0.00005 2.06490 R11 2.07339 -0.00001 0.00001 -0.00001 0.00000 2.07338 R12 3.57830 0.00002 -0.00003 0.00011 0.00008 3.57838 R13 3.59202 0.00003 -0.00007 0.00013 0.00006 3.59208 R14 3.59545 -0.00004 -0.00005 -0.00020 -0.00024 3.59521 R15 2.07190 -0.00002 0.00002 -0.00005 -0.00003 2.07186 R16 2.06698 -0.00001 0.00000 -0.00001 -0.00002 2.06697 R17 2.07168 0.00000 -0.00002 -0.00002 -0.00003 2.07165 R18 2.07248 0.00001 0.00000 0.00002 0.00002 2.07250 R19 2.07246 0.00002 -0.00001 0.00006 0.00005 2.07251 R20 2.06759 -0.00001 0.00003 -0.00008 -0.00006 2.06754 R21 2.66196 0.00000 -0.00002 -0.00005 -0.00007 2.66189 R22 2.65870 -0.00002 0.00003 0.00007 0.00010 2.65880 R23 2.63710 0.00001 0.00002 0.00009 0.00011 2.63721 R24 2.05694 0.00000 -0.00002 -0.00005 -0.00006 2.05688 R25 2.63852 0.00000 -0.00002 -0.00007 -0.00010 2.63842 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63624 0.00001 0.00003 0.00006 0.00009 2.63633 R28 2.05426 0.00000 0.00000 0.00001 0.00000 2.05426 R29 2.63957 0.00000 -0.00003 -0.00006 -0.00009 2.63947 R30 2.05482 0.00000 0.00000 -0.00001 -0.00001 2.05482 R31 2.05512 0.00000 0.00001 0.00004 0.00005 2.05517 R32 2.07646 0.00000 0.00001 -0.00002 -0.00001 2.07645 R33 2.07668 0.00001 -0.00001 0.00002 0.00002 2.07669 R34 2.05902 0.00006 0.00003 0.00012 0.00015 2.05917 A1 2.27883 -0.00001 -0.00023 0.00008 -0.00015 2.27869 A2 2.01819 -0.00001 0.00016 -0.00010 0.00006 2.01825 A3 1.98429 0.00002 0.00006 -0.00003 0.00003 1.98432 A4 2.33932 -0.00004 -0.00028 0.00005 -0.00024 2.33908 A5 1.99076 0.00010 0.00009 0.00009 0.00018 1.99094 A6 1.95243 -0.00002 0.00018 -0.00011 0.00007 1.95249 A7 1.87923 0.00004 0.00002 0.00038 0.00040 1.87963 A8 1.87177 0.00040 0.00002 0.00005 0.00008 1.87184 A9 2.09509 -0.00036 -0.00013 -0.00047 -0.00060 2.09449 A10 1.82967 0.00098 -0.00013 -0.00015 -0.00028 1.82939 A11 1.86024 -0.00083 0.00006 0.00073 0.00080 1.86103 A12 1.91051 -0.00005 0.00015 -0.00050 -0.00035 1.91016 A13 1.92618 0.00001 -0.00006 0.00017 0.00011 1.92630 A14 1.95678 0.00000 -0.00002 -0.00011 -0.00012 1.95665 A15 1.94721 0.00000 0.00010 0.00008 0.00018 1.94739 A16 1.88310 -0.00001 0.00003 -0.00009 -0.00006 1.88303 A17 1.87116 0.00000 -0.00002 0.00003 0.00001 1.87117 A18 1.87590 -0.00001 -0.00003 -0.00009 -0.00012 1.87578 A19 1.94416 0.00000 0.00014 -0.00043 -0.00029 1.94387 A20 1.95870 -0.00004 -0.00013 -0.00028 -0.00041 1.95830 A21 1.89913 0.00003 -0.00007 0.00017 0.00010 1.89923 A22 1.94077 0.00002 -0.00022 0.00019 -0.00003 1.94074 A23 1.88302 -0.00003 0.00000 -0.00029 -0.00029 1.88272 A24 1.83269 0.00001 0.00030 0.00071 0.00101 1.83370 A25 1.93181 0.00001 -0.00005 0.00005 -0.00001 1.93180 A26 1.94974 -0.00003 -0.00009 -0.00023 -0.00032 1.94941 A27 1.94541 0.00001 0.00016 0.00008 0.00024 1.94565 A28 1.88305 0.00001 -0.00001 0.00022 0.00021 1.88327 A29 1.88131 -0.00001 -0.00001 -0.00005 -0.00005 1.88126 A30 1.86941 0.00001 0.00000 -0.00007 -0.00006 1.86935 A31 1.90931 0.00006 0.00010 0.00077 0.00087 1.91018 A32 1.93655 0.00000 0.00021 0.00027 0.00048 1.93703 A33 1.99556 -0.00005 -0.00033 -0.00078 -0.00111 1.99445 A34 1.87123 -0.00003 0.00006 -0.00012 -0.00006 1.87117 A35 1.87651 -0.00001 -0.00001 -0.00022 -0.00023 1.87628 A36 1.86971 0.00003 0.00000 0.00007 0.00007 1.86978 A37 2.11424 -0.00002 0.00005 0.00026 0.00031 2.11455 A38 2.12578 0.00001 -0.00005 -0.00028 -0.00032 2.12546 A39 2.04314 0.00001 0.00000 0.00002 0.00002 2.04316 A40 2.12405 -0.00001 -0.00001 -0.00005 -0.00006 2.12398 A41 2.09326 -0.00001 0.00002 -0.00003 0.00000 2.09326 A42 2.06588 0.00002 -0.00001 0.00008 0.00007 2.06594 A43 2.09448 0.00000 0.00001 0.00003 0.00004 2.09453 A44 2.09310 0.00001 -0.00003 0.00000 -0.00003 2.09307 A45 2.09559 -0.00001 0.00002 -0.00003 -0.00001 2.09558 A46 2.08600 0.00000 0.00000 0.00001 0.00001 2.08601 A47 2.09839 0.00000 0.00000 0.00001 0.00001 2.09841 A48 2.09879 0.00000 -0.00001 -0.00002 -0.00002 2.09877 A49 2.09557 0.00000 -0.00001 -0.00002 -0.00004 2.09553 A50 2.09569 0.00000 0.00002 0.00001 0.00003 2.09571 A51 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 A52 2.12313 0.00000 0.00001 0.00001 0.00002 2.12315 A53 2.09168 0.00000 -0.00002 -0.00004 -0.00006 2.09162 A54 2.06837 0.00001 0.00001 0.00003 0.00004 2.06840 A55 1.92213 0.00001 -0.00005 -0.00013 -0.00017 1.92196 A56 1.94333 0.00002 0.00007 0.00024 0.00030 1.94363 A57 1.97467 0.00003 -0.00005 0.00018 0.00013 1.97480 A58 1.85553 -0.00002 0.00000 -0.00008 -0.00008 1.85545 A59 1.87654 -0.00003 0.00001 -0.00018 -0.00016 1.87638 A60 1.88653 -0.00002 0.00001 -0.00005 -0.00004 1.88649 D1 0.09483 -0.00071 0.00074 0.00064 0.00138 0.09621 D2 -3.09033 0.00076 0.00004 0.00148 0.00152 -3.08881 D3 -3.11757 -0.00072 0.00045 -0.00020 0.00026 -3.11731 D4 -0.01954 0.00074 -0.00025 0.00064 0.00039 -0.01915 D5 2.09960 -0.00001 0.00008 -0.00056 -0.00048 2.09912 D6 -2.12978 -0.00001 0.00010 -0.00060 -0.00051 -2.13029 D7 -0.00091 0.00000 0.00013 -0.00037 -0.00024 -0.00114 D8 -0.97228 0.00001 0.00036 0.00026 0.00063 -0.97166 D9 1.08152 0.00000 0.00038 0.00022 0.00060 1.08212 D10 -3.07279 0.00002 0.00041 0.00046 0.00087 -3.07192 D11 -1.48353 0.00282 0.00000 0.00000 0.00000 -1.48353 D12 2.83883 0.00148 0.00014 -0.00003 0.00010 2.83894 D13 0.64619 0.00147 0.00001 0.00100 0.00100 0.64719 D14 1.70093 0.00138 0.00069 -0.00083 -0.00014 1.70079 D15 -0.25990 0.00004 0.00083 -0.00086 -0.00004 -0.25993 D16 -2.45254 0.00002 0.00070 0.00017 0.00087 -2.45167 D17 0.89852 0.00029 -0.00021 0.00163 0.00142 0.89994 D18 2.99820 0.00029 -0.00022 0.00156 0.00134 2.99954 D19 -1.17984 0.00029 -0.00021 0.00143 0.00123 -1.17861 D20 -1.09585 -0.00038 -0.00017 0.00124 0.00107 -1.09478 D21 1.00384 -0.00038 -0.00019 0.00117 0.00098 1.00482 D22 3.10898 -0.00039 -0.00017 0.00104 0.00087 3.10985 D23 -3.08553 0.00010 -0.00025 0.00070 0.00045 -3.08508 D24 -0.98584 0.00010 -0.00026 0.00063 0.00037 -0.98548 D25 1.11930 0.00009 -0.00025 0.00050 0.00025 1.11956 D26 0.54181 0.00041 -0.00058 -0.00059 -0.00117 0.54064 D27 -1.64721 0.00040 -0.00030 -0.00029 -0.00058 -1.64779 D28 2.61551 0.00039 -0.00055 -0.00110 -0.00164 2.61387 D29 2.68080 -0.00051 -0.00060 0.00024 -0.00036 2.68044 D30 0.49178 -0.00052 -0.00031 0.00054 0.00023 0.49200 D31 -1.52869 -0.00053 -0.00056 -0.00027 -0.00083 -1.52953 D32 -1.63254 0.00018 -0.00065 0.00020 -0.00045 -1.63299 D33 2.46162 0.00018 -0.00036 0.00050 0.00014 2.46176 D34 0.44115 0.00017 -0.00061 -0.00031 -0.00092 0.44023 D35 2.98635 0.00002 -0.00047 -0.00027 -0.00074 2.98562 D36 -1.19806 0.00002 -0.00058 -0.00011 -0.00069 -1.19875 D37 0.89267 0.00002 -0.00053 -0.00030 -0.00082 0.89184 D38 -1.09788 -0.00001 -0.00071 -0.00082 -0.00152 -1.09940 D39 1.00090 -0.00001 -0.00081 -0.00066 -0.00148 0.99942 D40 3.09162 -0.00001 -0.00076 -0.00085 -0.00161 3.09001 D41 0.90305 0.00000 -0.00046 -0.00004 -0.00050 0.90255 D42 3.00182 0.00000 -0.00057 0.00012 -0.00045 3.00137 D43 -1.19064 0.00000 -0.00052 -0.00006 -0.00059 -1.19122 D44 -3.03074 -0.00002 0.00270 -0.00193 0.00077 -3.02997 D45 -0.96974 -0.00002 0.00296 -0.00143 0.00152 -0.96822 D46 1.14711 -0.00001 0.00287 -0.00169 0.00118 1.14829 D47 1.06157 -0.00001 0.00279 -0.00129 0.00150 1.06307 D48 3.12257 -0.00001 0.00305 -0.00080 0.00225 3.12482 D49 -1.04376 0.00000 0.00297 -0.00106 0.00191 -1.04185 D50 -0.97046 0.00001 0.00273 -0.00145 0.00128 -0.96917 D51 1.09054 0.00000 0.00299 -0.00095 0.00204 1.09258 D52 -3.07579 0.00001 0.00290 -0.00121 0.00170 -3.07410 D53 1.32964 0.00001 0.00213 0.00959 0.01173 1.34137 D54 -1.81973 0.00001 0.00212 0.01047 0.01259 -1.80714 D55 -2.84189 0.00001 0.00226 0.00900 0.01126 -2.83063 D56 0.29192 0.00001 0.00224 0.00988 0.01212 0.30404 D57 -0.77056 0.00003 0.00216 0.00944 0.01160 -0.75895 D58 2.36325 0.00003 0.00214 0.01032 0.01246 2.37571 D59 3.13809 0.00000 0.00003 0.00108 0.00110 3.13919 D60 -0.00213 0.00001 0.00016 0.00126 0.00141 -0.00071 D61 0.00393 0.00001 0.00004 0.00024 0.00029 0.00421 D62 -3.13629 0.00001 0.00018 0.00042 0.00060 -3.13570 D63 -3.13583 0.00000 -0.00005 -0.00108 -0.00112 -3.13696 D64 0.00189 0.00000 -0.00007 -0.00109 -0.00116 0.00072 D65 -0.00172 -0.00001 -0.00007 -0.00023 -0.00030 -0.00202 D66 3.13600 0.00000 -0.00009 -0.00025 -0.00034 3.13566 D67 -0.00350 0.00000 0.00002 -0.00004 -0.00002 -0.00352 D68 -3.14125 0.00000 0.00003 -0.00007 -0.00004 -3.14129 D69 3.13674 -0.00001 -0.00011 -0.00022 -0.00033 3.13641 D70 -0.00101 -0.00001 -0.00010 -0.00025 -0.00035 -0.00136 D71 0.00073 0.00000 -0.00006 -0.00018 -0.00024 0.00049 D72 -3.13872 0.00000 0.00001 -0.00008 -0.00008 -3.13879 D73 3.13847 0.00000 -0.00007 -0.00014 -0.00022 3.13825 D74 -0.00098 0.00000 0.00000 -0.00005 -0.00005 -0.00103 D75 0.00143 0.00000 0.00004 0.00019 0.00023 0.00166 D76 -3.13894 0.00000 0.00004 0.00025 0.00029 -3.13865 D77 3.14088 0.00000 -0.00003 0.00009 0.00006 3.14094 D78 0.00050 0.00000 -0.00003 0.00015 0.00013 0.00063 D79 -0.00091 0.00000 0.00002 0.00002 0.00005 -0.00086 D80 -3.13868 0.00000 0.00005 0.00004 0.00009 -3.13859 D81 3.13947 0.00000 0.00002 -0.00004 -0.00002 3.13945 D82 0.00170 0.00000 0.00005 -0.00003 0.00002 0.00172 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.028799 0.001800 NO RMS Displacement 0.007864 0.001200 NO Predicted change in Energy=-9.151159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000718 -0.282827 0.162395 2 6 0 1.250304 -0.387905 0.635957 3 6 0 2.102304 0.458856 1.576456 4 1 0 2.576397 1.254036 0.975290 5 6 0 3.281645 -0.432094 2.057938 6 1 0 3.791447 -0.887982 1.199238 7 1 0 4.022436 0.137204 2.624612 8 1 0 2.933041 -1.250347 2.700399 9 14 0 1.286041 1.330266 3.104301 10 6 0 -0.179024 0.330634 3.767655 11 1 0 -0.531740 0.745479 4.719260 12 1 0 -1.019672 0.332449 3.067877 13 1 0 0.094862 -0.716799 3.939933 14 6 0 0.779100 3.122160 2.723058 15 1 0 0.429950 3.606422 3.643046 16 1 0 1.634007 3.702390 2.355256 17 1 0 -0.017758 3.215578 1.979196 18 6 0 2.577122 1.466913 4.494968 19 6 0 3.594181 2.440533 4.452037 20 6 0 4.545211 2.552653 5.467193 21 6 0 4.501312 1.689302 6.563575 22 6 0 3.502653 0.717703 6.633853 23 6 0 2.556644 0.611380 5.611761 24 1 0 1.787581 -0.153206 5.693710 25 1 0 3.458330 0.042388 7.484936 26 1 0 5.238738 1.775120 7.357651 27 1 0 5.317829 3.315209 5.404841 28 1 0 3.650488 3.130498 3.612091 29 6 0 -1.013049 0.813421 0.317692 30 1 0 -1.293772 1.210979 -0.667458 31 1 0 -1.939745 0.439801 0.775193 32 1 0 -0.652392 1.648546 0.917581 33 1 0 -0.325355 -1.091975 -0.493147 34 1 0 1.774754 -1.290142 0.313116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340436 0.000000 3 C 2.639380 1.525597 0.000000 4 H 3.107550 2.137671 1.103846 0.000000 5 C 3.792077 2.479986 1.554497 2.124273 0.000000 6 H 3.976290 2.650428 2.193050 2.472800 1.097770 7 H 4.734254 3.451840 2.211108 2.461424 1.092698 8 H 3.997009 2.799524 2.207883 3.061884 1.097187 9 Si 3.592901 3.007675 1.939060 2.490686 2.860633 10 C 3.661495 3.516647 3.165794 4.030176 3.934605 11 H 4.701696 4.597130 4.110664 4.892490 4.797001 12 H 3.140316 3.403811 3.462231 4.261449 4.483952 13 H 3.803550 3.515604 3.316325 4.339506 3.711946 14 C 4.330913 4.110788 3.187280 3.126477 4.397481 15 H 5.236929 5.066578 4.120040 4.154260 5.191757 16 H 4.833035 4.453507 3.368433 2.964261 4.460613 17 H 3.942074 4.049366 3.500911 3.403691 4.919123 18 C 5.335788 4.482495 3.123995 3.526110 3.168863 19 C 6.223399 5.296818 3.797592 3.812011 3.752515 20 C 7.538783 6.545543 5.048724 5.073443 4.704076 21 C 8.069681 7.072517 5.669267 5.926524 5.127248 22 C 7.425926 6.501554 5.254069 5.758901 4.723333 23 C 6.085060 5.240584 4.063665 4.680840 3.774138 24 H 5.814218 5.091622 4.174381 4.986587 3.940665 25 H 8.104348 7.208956 6.076380 6.679925 5.450565 26 H 9.134753 8.109713 6.707606 6.934993 6.065390 27 H 8.288593 7.280114 5.758028 5.602215 5.421262 28 H 6.072233 5.195904 3.698426 3.409912 3.904292 29 C 1.501199 2.582101 3.378702 3.675690 4.798350 30 H 2.143785 3.275308 4.139344 4.204602 5.573322 31 H 2.159423 3.298620 4.120746 4.593316 5.446885 32 H 2.174180 2.801195 3.072105 3.253313 4.594140 33 H 1.091228 2.062351 3.547092 4.010017 4.466982 34 H 2.045631 1.092386 2.182272 2.748444 2.459954 6 7 8 9 10 6 H 0.000000 7 H 1.770891 0.000000 8 H 1.766821 1.765735 0.000000 9 Si 3.850578 3.023468 3.087930 0.000000 10 C 4.883281 4.358466 3.650135 1.893599 0.000000 11 H 5.809363 5.049561 4.479267 2.500879 1.096383 12 H 5.303595 5.065318 4.273666 2.512623 1.093792 13 H 4.604938 4.229092 3.142670 2.511506 1.096271 14 C 5.241898 4.408955 4.874299 1.900847 3.130783 15 H 6.121399 5.096924 5.544569 2.490787 3.334241 16 H 5.202157 4.299732 5.131883 2.511797 4.080526 17 H 5.653104 5.120167 5.401096 2.553459 3.398160 18 C 4.228706 2.712064 3.275768 1.902503 3.068624 19 C 4.658179 2.971230 4.138591 2.894235 4.376886 20 C 5.533676 3.766690 4.971624 4.207098 5.490373 21 C 5.993531 4.260723 5.101484 4.736396 5.618602 22 C 5.674211 4.084258 4.435058 4.212640 4.681844 23 C 4.821119 3.361019 3.476166 2.901480 3.311106 24 H 4.975506 3.807660 3.387581 3.026098 2.794875 25 H 6.362905 4.893869 4.983863 5.056425 5.208801 26 H 6.863878 5.154010 6.013292 5.823460 6.657834 27 H 6.138709 4.416722 5.817690 5.048544 6.465560 28 H 4.689340 3.173842 4.531856 3.014846 4.746430 29 C 5.172531 5.579898 5.050551 3.649403 3.582029 30 H 5.809444 6.344508 5.938564 4.571196 4.657027 31 H 5.898253 6.249762 5.505186 4.077177 3.473743 32 H 5.124549 5.201166 4.943415 2.939485 3.175514 33 H 4.455764 5.489498 4.565190 4.626606 4.494403 34 H 2.239195 3.525961 2.653740 3.859546 4.286958 11 12 13 14 15 11 H 0.000000 12 H 1.770801 0.000000 13 H 1.771508 1.761701 0.000000 14 C 3.369234 3.337210 4.084920 0.000000 15 H 3.204385 3.626448 4.346340 1.096719 0.000000 16 H 4.361456 4.348142 4.940587 1.096728 1.765606 17 H 3.724717 3.240600 4.395539 1.094093 1.766804 18 C 3.199343 4.032433 3.352353 3.018674 3.148590 19 C 4.468539 5.258094 4.740910 3.373227 3.467869 20 C 5.440653 6.453986 5.729524 4.694486 4.623127 21 C 5.442785 6.673995 5.664770 5.536923 5.364776 22 C 4.465732 5.772003 4.574717 5.337928 5.170215 23 C 3.217555 4.397634 3.258748 4.219987 4.167607 24 H 2.671411 3.874471 2.501733 4.535398 4.492570 25 H 4.905503 6.296590 4.945334 6.272062 6.052565 26 H 6.428039 7.723416 6.659573 6.571327 6.346369 27 H 6.425807 7.383913 6.758878 5.275347 5.203853 28 H 4.940159 5.471347 5.248967 3.005880 3.255660 29 C 4.428327 2.791934 4.085300 3.785217 4.576143 30 H 5.460231 3.847035 5.183887 4.409650 5.223965 31 H 4.198998 2.472744 3.936106 4.287348 4.885441 32 H 3.909329 2.547700 3.909969 2.735042 3.526032 33 H 5.530644 3.897685 4.468728 5.415047 6.305039 34 H 5.373805 4.246213 4.037891 5.125189 6.072337 16 17 18 19 20 16 H 0.000000 17 H 1.762593 0.000000 18 C 3.234995 4.015014 0.000000 19 C 3.135451 4.445417 1.408613 0.000000 20 C 4.413746 5.781546 2.448965 1.395554 0.000000 21 C 5.475757 6.615742 2.833920 2.417815 1.396194 22 C 5.541353 6.348110 2.448010 2.781519 2.411445 23 C 4.583714 5.157996 1.406976 2.401509 2.782776 24 H 5.102400 5.329688 2.164519 3.396033 3.870078 25 H 6.560289 7.243307 3.427201 3.868855 3.399122 26 H 6.460063 7.657248 3.920988 3.404400 2.158557 27 H 4.797960 6.341408 3.428636 2.154961 1.087345 28 H 2.443949 4.016168 2.167742 1.088454 2.139121 29 C 4.416415 3.085703 5.546712 6.400537 7.774094 30 H 4.890380 3.556882 6.457551 7.184227 8.574832 31 H 5.090462 3.584495 5.940857 6.938765 8.278506 32 H 3.393053 1.996341 4.822909 5.581488 6.966452 33 H 5.910875 4.976154 6.312968 7.231612 8.516535 34 H 5.395880 5.127420 5.072774 5.861648 7.000501 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418594 1.396749 0.000000 24 H 3.393499 2.140986 1.087550 0.000000 25 H 2.156164 1.087362 2.155359 2.457265 0.000000 26 H 1.087069 2.157778 3.405297 4.289245 2.487652 27 H 2.157068 3.398879 3.870097 4.957419 4.300685 28 H 3.392965 3.869688 3.397225 4.311180 4.957044 29 C 8.377733 7.764961 6.388326 6.138361 8.482754 30 H 9.278989 8.749752 7.390116 7.198625 9.508397 31 H 8.749505 8.001302 6.606009 6.199712 8.620778 32 H 7.644578 7.127877 5.780048 5.657843 7.912518 33 H 8.990525 8.289916 6.962560 6.604770 8.902408 34 H 7.441737 6.853379 5.683553 5.499417 7.486326 26 27 28 29 30 26 H 0.000000 27 H 2.488292 0.000000 28 H 4.288218 2.455218 0.000000 29 C 9.464182 8.498121 6.162020 0.000000 30 H 10.363123 9.220296 6.815042 1.098808 0.000000 31 H 9.830690 9.076013 6.821917 1.098938 1.758761 32 H 8.729028 7.652242 5.288794 1.089667 1.764988 33 H 10.040637 9.276586 7.105602 2.181952 2.504359 34 H 8.427365 7.725820 5.826120 3.492398 4.078356 31 32 33 34 31 H 0.000000 32 H 1.771614 0.000000 33 H 2.561499 3.099607 0.000000 34 H 4.123557 3.859055 2.258271 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2136732 0.3364962 0.3224111 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.3958760165 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000266 0.000036 0.000293 Rot= 1.000000 -0.000036 -0.000049 -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) = -796.927693041 A.U. after 9 cycles NFock= 9 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 0.001341461 0.002107225 -0.003108575 2 6 -0.002825048 -0.002901079 0.005158945 3 6 0.004305481 -0.001403643 -0.002681016 4 1 -0.002848265 0.002169663 0.000635007 5 6 0.000007356 0.000005043 -0.000006318 6 1 -0.000006571 -0.000003848 -0.000007152 7 1 -0.000007467 -0.000011967 -0.000014423 8 1 -0.000006447 0.000007360 -0.000004493 9 14 0.000024406 -0.000005140 0.000010128 10 6 -0.000008582 0.000008817 0.000029364 11 1 0.000004738 -0.000000324 -0.000004697 12 1 -0.000003447 -0.000005832 0.000007710 13 1 0.000004513 -0.000005877 0.000009581 14 6 -0.000003513 0.000010565 -0.000018454 15 1 -0.000000189 0.000002080 -0.000000067 16 1 0.000003720 -0.000007233 0.000003514 17 1 0.000002061 0.000011393 0.000015545 18 6 -0.000009043 0.000008312 0.000003311 19 6 0.000011341 0.000011470 0.000005983 20 6 0.000002503 0.000001236 -0.000020842 21 6 0.000005637 0.000003506 0.000000472 22 6 0.000005782 0.000000531 -0.000008489 23 6 -0.000000189 0.000005055 -0.000005088 24 1 0.000011514 0.000005477 -0.000001852 25 1 0.000008063 0.000007381 -0.000000190 26 1 0.000008502 0.000004448 -0.000007365 27 1 0.000004857 0.000002511 -0.000004179 28 1 -0.000012839 0.000002927 0.000002760 29 6 0.000004598 -0.000019864 0.000002404 30 1 -0.000012136 0.000001645 0.000006943 31 1 -0.000007452 -0.000001797 0.000009444 32 1 -0.000015393 -0.000013153 -0.000017460 33 1 0.000002543 -0.000004534 0.000008642 34 1 0.000007507 0.000007649 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158945 RMS 0.000989359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824191 RMS 0.000341029 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= -1.19D-06 DEPred=-9.15D-07 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.8212D+00 9.1456D-02 Trust test= 1.30D+00 RLast= 3.05D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00028 0.00085 0.00144 0.00170 0.00297 Eigenvalues --- 0.00433 0.01149 0.01296 0.01945 0.01976 Eigenvalues --- 0.02058 0.02139 0.02169 0.02283 0.02381 Eigenvalues --- 0.02403 0.02496 0.02577 0.02850 0.03008 Eigenvalues --- 0.03105 0.03483 0.04086 0.04509 0.04729 Eigenvalues --- 0.05004 0.05221 0.05339 0.05399 0.05696 Eigenvalues --- 0.06806 0.06933 0.08386 0.10338 0.11761 Eigenvalues --- 0.12191 0.12734 0.13389 0.13473 0.13690 Eigenvalues --- 0.14019 0.14359 0.14436 0.14822 0.14997 Eigenvalues --- 0.15412 0.15656 0.15949 0.15952 0.16053 Eigenvalues --- 0.16240 0.16386 0.16462 0.16729 0.17107 Eigenvalues --- 0.17362 0.18659 0.19722 0.19908 0.20045 Eigenvalues --- 0.21849 0.21971 0.22530 0.23510 0.27594 Eigenvalues --- 0.31180 0.32610 0.33566 0.33743 0.33810 Eigenvalues --- 0.33886 0.34015 0.34042 0.34091 0.34127 Eigenvalues --- 0.34259 0.34397 0.34567 0.34590 0.34712 Eigenvalues --- 0.34818 0.34953 0.35123 0.35129 0.35156 Eigenvalues --- 0.35159 0.35294 0.35577 0.41530 0.41631 Eigenvalues --- 0.45509 0.45776 0.46716 0.56096 0.65052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.34302104D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44185 -0.30612 -0.12405 -0.01169 Iteration 1 RMS(Cart)= 0.01051379 RMS(Int)= 0.00003849 Iteration 2 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 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 2.53306 0.00002 0.00003 -0.00001 0.00002 2.53308 R2 2.83686 -0.00001 0.00008 -0.00005 0.00003 2.83689 R3 2.06212 0.00000 -0.00001 -0.00001 -0.00002 2.06210 R4 2.88296 0.00001 -0.00011 -0.00006 -0.00018 2.88278 R5 2.06431 0.00000 0.00003 0.00000 0.00003 2.06434 R6 2.08597 0.00000 -0.00002 0.00001 -0.00001 2.08596 R7 2.93757 -0.00001 0.00009 -0.00008 0.00001 2.93759 R8 3.66429 0.00005 0.00004 0.00017 0.00021 3.66451 R9 2.07448 0.00000 0.00001 0.00001 0.00003 2.07451 R10 2.06490 -0.00002 0.00005 -0.00003 0.00002 2.06492 R11 2.07338 -0.00001 0.00000 -0.00002 -0.00002 2.07337 R12 3.57838 0.00002 0.00000 0.00014 0.00014 3.57853 R13 3.59208 0.00002 -0.00004 0.00002 -0.00002 3.59206 R14 3.59521 0.00000 -0.00018 0.00006 -0.00012 3.59509 R15 2.07186 -0.00001 0.00000 -0.00004 -0.00004 2.07182 R16 2.06697 0.00000 -0.00001 0.00003 0.00002 2.06698 R17 2.07165 0.00001 -0.00003 0.00002 -0.00001 2.07164 R18 2.07250 0.00000 0.00001 0.00000 0.00000 2.07250 R19 2.07251 0.00000 0.00003 -0.00001 0.00002 2.07253 R20 2.06754 -0.00001 -0.00001 -0.00001 -0.00002 2.06751 R21 2.66189 0.00000 -0.00005 -0.00002 -0.00008 2.66182 R22 2.65880 -0.00001 0.00008 0.00006 0.00013 2.65893 R23 2.63721 0.00000 0.00008 0.00003 0.00011 2.63732 R24 2.05688 -0.00001 -0.00004 -0.00007 -0.00011 2.05677 R25 2.63842 0.00000 -0.00006 -0.00003 -0.00009 2.63833 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63633 0.00000 0.00007 0.00002 0.00009 2.63642 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63947 0.00000 -0.00007 -0.00005 -0.00012 2.63936 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05517 -0.00001 0.00004 -0.00002 0.00002 2.05519 R32 2.07645 0.00000 -0.00001 -0.00001 -0.00003 2.07642 R33 2.07669 0.00000 0.00000 0.00003 0.00004 2.07673 R34 2.05917 -0.00002 0.00010 -0.00002 0.00008 2.05925 A1 2.27869 0.00006 -0.00030 0.00011 -0.00019 2.27849 A2 2.01825 -0.00004 0.00015 -0.00011 0.00005 2.01829 A3 1.98432 -0.00002 0.00009 0.00002 0.00011 1.98442 A4 2.33908 0.00011 -0.00033 0.00018 -0.00016 2.33893 A5 1.99094 0.00001 0.00014 0.00003 0.00017 1.99111 A6 1.95249 -0.00007 0.00018 -0.00018 -0.00001 1.95249 A7 1.87963 0.00004 0.00028 0.00002 0.00031 1.87994 A8 1.87184 0.00032 0.00004 -0.00003 0.00000 1.87185 A9 2.09449 -0.00024 -0.00040 0.00026 -0.00013 2.09436 A10 1.82939 0.00101 -0.00019 -0.00022 -0.00040 1.82899 A11 1.86103 -0.00088 0.00058 -0.00029 0.00030 1.86133 A12 1.91016 -0.00006 -0.00029 0.00018 -0.00011 1.91005 A13 1.92630 -0.00001 0.00001 -0.00007 -0.00006 1.92623 A14 1.95665 0.00001 -0.00008 0.00002 -0.00006 1.95659 A15 1.94739 -0.00001 0.00020 -0.00002 0.00018 1.94757 A16 1.88303 0.00000 -0.00002 0.00004 0.00002 1.88305 A17 1.87117 0.00001 -0.00002 0.00000 -0.00002 1.87115 A18 1.87578 0.00000 -0.00009 0.00003 -0.00006 1.87572 A19 1.94387 0.00000 -0.00011 0.00024 0.00013 1.94400 A20 1.95830 0.00000 -0.00008 -0.00013 -0.00021 1.95808 A21 1.89923 0.00002 -0.00009 0.00037 0.00028 1.89951 A22 1.94074 0.00002 -0.00022 -0.00012 -0.00034 1.94040 A23 1.88272 -0.00001 -0.00009 -0.00045 -0.00054 1.88218 A24 1.83370 -0.00002 0.00063 0.00008 0.00071 1.83440 A25 1.93180 0.00000 -0.00006 -0.00025 -0.00032 1.93148 A26 1.94941 0.00001 -0.00031 0.00021 -0.00010 1.94932 A27 1.94565 0.00000 0.00029 0.00006 0.00035 1.94601 A28 1.88327 0.00000 0.00011 0.00009 0.00020 1.88347 A29 1.88126 0.00000 -0.00003 0.00001 -0.00002 1.88124 A30 1.86935 0.00000 0.00000 -0.00012 -0.00012 1.86923 A31 1.91018 0.00000 0.00040 -0.00007 0.00033 1.91051 A32 1.93703 -0.00002 0.00044 0.00022 0.00066 1.93769 A33 1.99445 0.00002 -0.00067 0.00003 -0.00065 1.99380 A34 1.87117 0.00000 0.00003 0.00005 0.00008 1.87125 A35 1.87628 -0.00001 -0.00019 -0.00013 -0.00032 1.87596 A36 1.86978 0.00000 0.00002 -0.00011 -0.00009 1.86969 A37 2.11455 0.00001 0.00021 0.00037 0.00057 2.11512 A38 2.12546 -0.00001 -0.00022 -0.00032 -0.00054 2.12492 A39 2.04316 0.00000 0.00002 -0.00005 -0.00003 2.04313 A40 2.12398 0.00000 -0.00005 0.00001 -0.00005 2.12394 A41 2.09326 -0.00001 0.00003 -0.00001 0.00001 2.09327 A42 2.06594 0.00001 0.00002 0.00001 0.00003 2.06598 A43 2.09453 0.00000 0.00003 0.00003 0.00006 2.09459 A44 2.09307 0.00001 -0.00004 0.00002 -0.00002 2.09305 A45 2.09558 0.00000 0.00001 -0.00004 -0.00004 2.09554 A46 2.08601 0.00000 0.00001 -0.00002 -0.00001 2.08600 A47 2.09841 0.00000 0.00001 0.00002 0.00003 2.09844 A48 2.09877 0.00000 -0.00002 0.00000 -0.00002 2.09875 A49 2.09553 0.00000 -0.00003 -0.00001 -0.00004 2.09549 A50 2.09571 0.00000 0.00003 -0.00001 0.00002 2.09573 A51 2.09194 0.00000 0.00000 0.00002 0.00002 2.09196 A52 2.12315 0.00000 0.00002 0.00005 0.00007 2.12322 A53 2.09162 0.00000 -0.00005 0.00000 -0.00005 2.09157 A54 2.06840 0.00000 0.00003 -0.00005 -0.00001 2.06839 A55 1.92196 0.00001 -0.00016 0.00001 -0.00016 1.92180 A56 1.94363 0.00000 0.00028 0.00009 0.00037 1.94400 A57 1.97480 0.00001 -0.00004 -0.00002 -0.00007 1.97473 A58 1.85545 0.00000 -0.00004 -0.00002 -0.00005 1.85539 A59 1.87638 -0.00001 -0.00007 -0.00008 -0.00015 1.87623 A60 1.88649 0.00000 0.00002 0.00002 0.00004 1.88653 D1 0.09621 -0.00073 0.00185 -0.00065 0.00120 0.09742 D2 -3.08881 0.00074 0.00118 0.00003 0.00121 -3.08760 D3 -3.11731 -0.00073 0.00073 -0.00026 0.00048 -3.11683 D4 -0.01915 0.00074 0.00006 0.00043 0.00049 -0.01866 D5 2.09912 0.00000 -0.00023 0.00270 0.00248 2.10159 D6 -2.13029 0.00000 -0.00020 0.00274 0.00254 -2.12775 D7 -0.00114 0.00000 0.00000 0.00282 0.00282 0.00168 D8 -0.97166 0.00000 0.00087 0.00232 0.00319 -0.96847 D9 1.08212 0.00000 0.00090 0.00236 0.00326 1.08538 D10 -3.07192 0.00001 0.00110 0.00243 0.00354 -3.06838 D11 -1.48353 0.00282 0.00000 0.00000 0.00000 -1.48353 D12 2.83894 0.00150 0.00007 0.00026 0.00032 2.83926 D13 0.64719 0.00147 0.00075 -0.00017 0.00058 0.64777 D14 1.70079 0.00139 0.00066 -0.00067 -0.00001 1.70078 D15 -0.25993 0.00006 0.00073 -0.00042 0.00031 -0.25962 D16 -2.45167 0.00003 0.00142 -0.00085 0.00056 -2.45111 D17 0.89994 0.00025 0.00076 -0.00037 0.00039 0.90033 D18 2.99954 0.00025 0.00069 -0.00035 0.00033 2.99987 D19 -1.17861 0.00025 0.00065 -0.00031 0.00034 -1.17827 D20 -1.09478 -0.00039 0.00051 -0.00029 0.00023 -1.09455 D21 1.00482 -0.00039 0.00044 -0.00027 0.00017 1.00499 D22 3.10985 -0.00039 0.00040 -0.00022 0.00018 3.11003 D23 -3.08508 0.00013 0.00007 0.00007 0.00014 -3.08494 D24 -0.98548 0.00014 -0.00001 0.00009 0.00008 -0.98540 D25 1.11956 0.00014 -0.00004 0.00013 0.00009 1.11964 D26 0.54064 0.00037 -0.00126 0.00001 -0.00124 0.53940 D27 -1.64779 0.00036 -0.00082 0.00009 -0.00073 -1.64852 D28 2.61387 0.00037 -0.00149 -0.00016 -0.00165 2.61222 D29 2.68044 -0.00053 -0.00065 -0.00002 -0.00066 2.67977 D30 0.49200 -0.00054 -0.00021 0.00006 -0.00016 0.49185 D31 -1.52953 -0.00053 -0.00088 -0.00019 -0.00107 -1.53060 D32 -1.63299 0.00018 -0.00071 -0.00033 -0.00103 -1.63402 D33 2.46176 0.00016 -0.00027 -0.00025 -0.00052 2.46124 D34 0.44023 0.00017 -0.00094 -0.00050 -0.00144 0.43879 D35 2.98562 0.00001 -0.00102 -0.00058 -0.00160 2.98402 D36 -1.19875 0.00001 -0.00113 -0.00049 -0.00162 -1.20037 D37 0.89184 0.00001 -0.00114 -0.00046 -0.00160 0.89024 D38 -1.09940 0.00001 -0.00138 -0.00066 -0.00204 -1.10144 D39 0.99942 0.00001 -0.00148 -0.00058 -0.00206 0.99736 D40 3.09001 0.00001 -0.00149 -0.00054 -0.00204 3.08797 D41 0.90255 -0.00001 -0.00079 -0.00089 -0.00169 0.90086 D42 3.00137 -0.00001 -0.00090 -0.00081 -0.00171 2.99966 D43 -1.19122 -0.00001 -0.00091 -0.00077 -0.00169 -1.19291 D44 -3.02997 0.00000 0.00456 0.00419 0.00875 -3.02122 D45 -0.96822 -0.00001 0.00510 0.00434 0.00945 -0.95877 D46 1.14829 0.00000 0.00497 0.00439 0.00936 1.15765 D47 1.06307 -0.00001 0.00493 0.00406 0.00899 1.07206 D48 3.12482 -0.00001 0.00548 0.00422 0.00970 3.13452 D49 -1.04185 -0.00001 0.00534 0.00426 0.00961 -1.03225 D50 -0.96917 0.00001 0.00479 0.00461 0.00940 -0.95977 D51 1.09258 0.00001 0.00534 0.00477 0.01010 1.10268 D52 -3.07410 0.00001 0.00520 0.00481 0.01001 -3.06408 D53 1.34137 0.00001 0.00761 0.00800 0.01561 1.35698 D54 -1.80714 0.00001 0.00804 0.00823 0.01627 -1.79088 D55 -2.83063 0.00001 0.00737 0.00824 0.01562 -2.81501 D56 0.30404 0.00001 0.00781 0.00846 0.01627 0.32031 D57 -0.75895 0.00001 0.00740 0.00793 0.01533 -0.74363 D58 2.37571 0.00001 0.00783 0.00815 0.01598 2.39169 D59 3.13919 0.00000 0.00057 0.00039 0.00095 3.14015 D60 -0.00071 0.00001 0.00080 0.00073 0.00152 0.00081 D61 0.00421 0.00000 0.00016 0.00018 0.00033 0.00454 D62 -3.13570 0.00001 0.00038 0.00052 0.00090 -3.13480 D63 -3.13696 0.00000 -0.00061 -0.00036 -0.00097 -3.13793 D64 0.00072 0.00000 -0.00063 -0.00043 -0.00105 -0.00033 D65 -0.00202 0.00000 -0.00020 -0.00014 -0.00034 -0.00236 D66 3.13566 0.00000 -0.00021 -0.00021 -0.00042 3.13524 D67 -0.00352 0.00000 0.00003 -0.00009 -0.00007 -0.00359 D68 -3.14129 0.00000 -0.00002 0.00010 0.00008 -3.14121 D69 3.13641 -0.00001 -0.00020 -0.00043 -0.00062 3.13579 D70 -0.00136 0.00000 -0.00025 -0.00023 -0.00048 -0.00184 D71 0.00049 0.00000 -0.00017 -0.00003 -0.00021 0.00028 D72 -3.13879 0.00000 -0.00007 0.00008 0.00002 -3.13878 D73 3.13825 0.00000 -0.00012 -0.00023 -0.00035 3.13790 D74 -0.00103 0.00000 -0.00002 -0.00011 -0.00013 -0.00116 D75 0.00166 0.00000 0.00013 0.00006 0.00020 0.00186 D76 -3.13865 0.00000 0.00017 0.00021 0.00037 -3.13828 D77 3.14094 0.00000 0.00003 -0.00005 -0.00003 3.14091 D78 0.00063 0.00000 0.00006 0.00009 0.00015 0.00078 D79 -0.00086 0.00000 0.00006 0.00003 0.00008 -0.00078 D80 -3.13859 0.00000 0.00007 0.00009 0.00016 -3.13843 D81 3.13945 0.00000 0.00002 -0.00012 -0.00009 3.13936 D82 0.00172 0.00000 0.00004 -0.00005 -0.00001 0.00170 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.037047 0.001800 NO RMS Displacement 0.010513 0.001200 NO Predicted change in Energy=-6.071599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000995 -0.286044 0.165485 2 6 0 1.248483 -0.392010 0.639168 3 6 0 2.101893 0.455991 1.577116 4 1 0 2.577413 1.248766 0.973914 5 6 0 3.280056 -0.435379 2.060725 6 1 0 3.789197 -0.893988 1.203061 7 1 0 4.021618 0.134361 2.625965 8 1 0 2.930566 -1.251646 2.705214 9 14 0 1.287071 1.332317 3.103061 10 6 0 -0.180479 0.337388 3.768204 11 1 0 -0.531164 0.754282 4.719639 12 1 0 -1.021514 0.341081 3.068886 13 1 0 0.090170 -0.710741 3.941325 14 6 0 0.783528 3.124219 2.717430 15 1 0 0.443556 3.614399 3.637723 16 1 0 1.636928 3.699974 2.339217 17 1 0 -0.019440 3.216302 1.980017 18 6 0 2.577434 1.468498 4.494353 19 6 0 3.585946 2.451256 4.460208 20 6 0 4.536726 2.561735 5.475856 21 6 0 4.501097 1.687534 6.563846 22 6 0 3.510731 0.706836 6.625512 23 6 0 2.564987 0.602269 5.603080 24 1 0 1.802382 -0.169462 5.678288 25 1 0 3.472637 0.023199 7.470227 26 1 0 5.238319 1.772045 7.358253 27 1 0 5.302617 3.331581 5.420463 28 1 0 3.635335 3.150103 3.627275 29 6 0 -1.012127 0.813207 0.316853 30 1 0 -1.294008 1.205773 -0.669952 31 1 0 -1.938779 0.444477 0.778438 32 1 0 -0.648228 1.651027 0.911073 33 1 0 -0.328807 -1.096663 -0.487347 34 1 0 1.771437 -1.296045 0.318884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340448 0.000000 3 C 2.639214 1.525503 0.000000 4 H 3.107633 2.137815 1.103841 0.000000 5 C 3.792035 2.479918 1.554505 2.123961 0.000000 6 H 3.976394 2.650506 2.193024 2.472312 1.097785 7 H 4.734143 3.451768 2.211080 2.461077 1.092709 8 H 3.997082 2.799450 2.208014 3.061728 1.097178 9 Si 3.592710 3.007584 1.939173 2.491030 2.860630 10 C 3.660666 3.516365 3.166094 4.030463 3.935474 11 H 4.701456 4.596888 4.110647 4.892671 4.796928 12 H 3.140778 3.404973 3.463272 4.262051 4.485843 13 H 3.800743 3.513904 3.316289 4.339536 3.713200 14 C 4.331027 4.110866 3.187137 3.126531 4.397118 15 H 5.240947 5.068585 4.119675 4.152763 5.189736 16 H 4.826618 4.448077 3.364583 2.959220 4.458540 17 H 3.944528 4.052829 3.504526 3.409851 4.922191 18 C 5.335336 4.482192 3.124353 3.527290 3.168749 19 C 6.229254 5.305492 3.807324 3.823267 3.766132 20 C 7.543262 6.552152 5.055962 5.082350 4.714343 21 C 8.068634 7.071478 5.669246 5.927935 5.125992 22 C 7.419568 6.493192 5.247290 5.753724 4.711173 23 C 6.077895 5.230889 4.055150 4.674109 3.759830 24 H 5.801445 5.074353 4.159388 4.974252 3.916758 25 H 8.094505 7.196015 6.065889 6.671247 5.432320 26 H 9.133567 8.108515 6.707511 6.936428 6.063935 27 H 8.296403 7.291222 5.769313 5.615751 5.437700 28 H 6.083912 5.212716 3.716563 3.431415 3.928865 29 C 1.501217 2.582013 3.378311 3.675083 4.798218 30 H 2.143678 3.275816 4.140487 4.206191 5.574230 31 H 2.159718 3.298143 4.118864 4.591413 5.445608 32 H 2.174180 2.800973 3.071627 3.251234 4.594149 33 H 1.091216 2.062381 3.546976 4.010290 4.466974 34 H 2.045763 1.092402 2.182196 2.748586 2.459815 6 7 8 9 10 6 H 0.000000 7 H 1.770925 0.000000 8 H 1.766813 1.765698 0.000000 9 Si 3.850593 3.023320 3.088078 0.000000 10 C 4.884114 4.359305 3.651517 1.893674 0.000000 11 H 5.809358 5.049317 4.479424 2.500686 1.096362 12 H 5.305623 5.066763 4.276444 2.512625 1.093801 13 H 4.605917 4.230917 3.144583 2.511841 1.096264 14 C 5.241502 4.408269 4.874230 1.900836 3.130473 15 H 6.119350 5.092822 5.543752 2.491040 3.338450 16 H 5.198807 4.299135 5.130887 2.512302 4.080681 17 H 5.657195 5.123061 5.402871 2.552959 3.392889 18 C 4.228748 2.712280 3.274890 1.902439 3.068026 19 C 4.673432 2.987015 4.149821 2.894598 4.374158 20 C 5.545953 3.778804 4.979767 4.207360 5.487787 21 C 5.992417 4.260182 5.098469 4.736367 5.617442 22 C 5.660667 4.072482 4.420518 4.212309 4.682491 23 C 4.806000 3.347227 3.459520 2.901057 3.312780 24 H 4.949750 3.786026 3.359032 3.025339 2.799473 25 H 6.341830 4.876538 4.962300 5.055950 5.210465 26 H 6.862511 5.153340 6.009925 5.823433 6.656580 27 H 6.158924 4.435357 5.831396 5.048962 6.462158 28 H 4.717537 3.201021 4.552174 3.015541 4.742537 29 C 5.172290 5.579553 5.051011 3.649486 3.581881 30 H 5.810004 6.345618 5.939502 4.573141 4.657389 31 H 5.897584 6.247868 5.504527 4.074094 3.470128 32 H 5.123778 5.200826 4.944919 2.941390 3.179251 33 H 4.456064 5.489474 4.565082 4.626233 4.493130 34 H 2.239370 3.525904 2.653323 3.859345 4.286711 11 12 13 14 15 11 H 0.000000 12 H 1.770922 0.000000 13 H 1.771475 1.761624 0.000000 14 C 3.369549 3.335799 4.084799 0.000000 15 H 3.209500 3.631063 4.350160 1.096721 0.000000 16 H 4.363959 4.345330 4.941014 1.096736 1.765666 17 H 3.718727 3.233680 4.390946 1.094082 1.766588 18 C 3.197537 4.031805 3.352820 3.019432 3.145178 19 C 4.460675 5.255217 4.742143 3.368041 3.450217 20 C 5.433439 6.451266 5.730248 4.691673 4.608782 21 C 5.440194 6.672849 5.664417 5.538889 5.360843 22 C 4.468951 5.772747 4.573251 5.343639 5.175748 23 C 3.223310 4.399244 3.257322 4.226205 4.175647 24 H 2.686587 3.878662 2.498339 4.544566 4.508649 25 H 4.912295 6.298432 4.942966 6.279866 6.063014 26 H 6.425345 7.722165 6.659059 6.573490 6.342425 27 H 6.416123 7.380220 6.760017 5.269872 5.183495 28 H 4.928786 5.467051 5.250994 2.993542 3.225389 29 C 4.429371 2.792253 4.083414 3.785225 4.581907 30 H 5.462003 3.847188 5.181973 4.412590 5.232273 31 H 4.196478 2.469457 3.931286 4.283884 4.888705 32 H 3.914464 2.551756 3.912238 2.735534 3.532908 33 H 5.529887 3.897915 4.465155 5.415139 6.309267 34 H 5.373311 4.247737 4.036251 5.125205 6.073749 16 17 18 19 20 16 H 0.000000 17 H 1.762532 0.000000 18 C 3.241705 4.015029 0.000000 19 C 3.139518 4.442460 1.408573 0.000000 20 C 4.420738 5.779965 2.448947 1.395611 0.000000 21 C 5.486426 6.616938 2.833947 2.417864 1.396144 22 C 5.553588 6.351390 2.448063 2.781583 2.411436 23 C 4.594549 5.161300 1.407048 2.401514 2.782705 24 H 5.113640 5.334758 2.164559 3.396024 3.870019 25 H 6.573871 7.247960 3.427259 3.868917 3.399112 26 H 6.471295 7.658677 3.921017 3.404457 2.158532 27 H 4.802819 6.338316 3.428613 2.154999 1.087346 28 H 2.440304 4.009392 2.167666 1.088394 2.139143 29 C 4.409181 3.086489 5.546698 6.402568 7.775759 30 H 4.885338 3.562175 6.459655 7.189140 8.579456 31 H 5.081335 3.579199 5.937408 6.935790 8.275305 32 H 3.385220 1.997023 4.824739 5.582558 6.967810 33 H 5.904346 4.978480 6.312180 7.238185 8.521565 34 H 5.390737 5.131071 5.072167 5.872417 7.008827 21 22 23 24 25 21 C 0.000000 22 C 1.395133 0.000000 23 C 2.418552 1.396687 0.000000 24 H 3.393480 2.140931 1.087562 0.000000 25 H 2.156216 1.087361 2.155317 2.457217 0.000000 26 H 1.087070 2.157809 3.405248 4.289218 2.487696 27 H 2.157001 3.398866 3.870028 4.957361 4.300669 28 H 3.392948 3.869690 3.397191 4.311134 4.957043 29 C 8.377649 7.763166 6.386270 6.134500 8.479858 30 H 9.281335 8.749758 7.389655 7.195767 9.506940 31 H 8.745749 7.997141 6.601967 6.195299 8.616318 32 H 7.646615 7.130445 5.782696 5.660919 7.915419 33 H 8.988828 8.281752 6.953683 6.589137 8.889772 34 H 7.439915 6.841801 5.670631 5.476620 7.468347 26 27 28 29 30 26 H 0.000000 27 H 2.488236 0.000000 28 H 4.288216 2.455257 0.000000 29 C 9.464077 8.500885 6.165945 0.000000 30 H 10.365522 9.226467 6.822390 1.098794 0.000000 31 H 9.826857 9.073124 6.819606 1.098957 1.758731 32 H 8.731106 7.653197 5.289035 1.089708 1.764915 33 H 10.038715 9.285715 7.118957 2.182032 2.503231 34 H 8.425270 7.740173 5.847034 3.492445 4.078461 31 32 33 34 31 H 0.000000 32 H 1.771687 0.000000 33 H 2.563071 3.099582 0.000000 34 H 4.123870 3.858847 2.258491 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135392 0.3365910 0.3223783 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.4028777304 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000221 -0.000036 -0.000067 Rot= 1.000000 -0.000051 -0.000018 -0.000094 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) = -796.927693792 A.U. after 10 cycles NFock= 10 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 0.001365891 0.002121161 -0.003133982 2 6 -0.002839259 -0.002901225 0.005141300 3 6 0.004337641 -0.001425624 -0.002643603 4 1 -0.002884475 0.002203228 0.000635852 5 6 0.000025266 0.000006575 -0.000012279 6 1 -0.000008268 -0.000000003 0.000001966 7 1 -0.000004053 -0.000002838 -0.000012033 8 1 -0.000012822 0.000001476 -0.000004000 9 14 0.000006876 0.000009527 0.000011396 10 6 -0.000002732 0.000005582 -0.000003378 11 1 0.000000177 0.000001701 0.000003780 12 1 -0.000007900 -0.000006181 0.000015151 13 1 0.000008190 -0.000003238 0.000009814 14 6 -0.000004130 0.000039339 -0.000000240 15 1 0.000003799 -0.000013364 0.000003977 16 1 0.000001611 -0.000011956 -0.000004297 17 1 0.000004215 -0.000001302 0.000001680 18 6 0.000017856 0.000008485 -0.000006858 19 6 0.000012571 0.000002741 0.000004892 20 6 0.000000802 0.000006364 -0.000018971 21 6 0.000006195 0.000002199 -0.000000493 22 6 -0.000001126 0.000001955 -0.000006579 23 6 -0.000000530 0.000002584 0.000000497 24 1 0.000009546 0.000001640 -0.000000816 25 1 0.000010647 0.000006021 -0.000001090 26 1 0.000008952 0.000004778 -0.000008317 27 1 0.000003251 0.000003211 -0.000007713 28 1 -0.000009497 0.000000943 -0.000000202 29 6 -0.000003014 -0.000010725 0.000014635 30 1 -0.000009302 -0.000000488 0.000004224 31 1 0.000004683 -0.000009326 0.000005828 32 1 -0.000014257 -0.000027516 -0.000015659 33 1 -0.000002624 -0.000008101 0.000005338 34 1 -0.000024181 -0.000007622 0.000020182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005141300 RMS 0.000992728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846938 RMS 0.000343713 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= -7.51D-07 DEPred=-6.07D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.93D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00019 0.00084 0.00132 0.00169 0.00297 Eigenvalues --- 0.00412 0.01155 0.01296 0.01957 0.01974 Eigenvalues --- 0.02056 0.02138 0.02168 0.02284 0.02383 Eigenvalues --- 0.02403 0.02499 0.02745 0.02916 0.03030 Eigenvalues --- 0.03222 0.03493 0.04067 0.04505 0.04729 Eigenvalues --- 0.05007 0.05219 0.05342 0.05400 0.05703 Eigenvalues --- 0.06805 0.06932 0.08314 0.10321 0.11768 Eigenvalues --- 0.12230 0.12718 0.13403 0.13547 0.13751 Eigenvalues --- 0.14036 0.14387 0.14511 0.14836 0.15014 Eigenvalues --- 0.15447 0.15772 0.15950 0.15991 0.16061 Eigenvalues --- 0.16294 0.16364 0.16461 0.16747 0.17136 Eigenvalues --- 0.17313 0.18644 0.19677 0.19930 0.20067 Eigenvalues --- 0.21855 0.21981 0.22655 0.23573 0.27613 Eigenvalues --- 0.30981 0.32683 0.33551 0.33698 0.33823 Eigenvalues --- 0.33887 0.34011 0.34045 0.34118 0.34157 Eigenvalues --- 0.34260 0.34402 0.34547 0.34573 0.34726 Eigenvalues --- 0.34874 0.34960 0.35124 0.35130 0.35158 Eigenvalues --- 0.35182 0.35325 0.35560 0.41534 0.41631 Eigenvalues --- 0.45517 0.45775 0.46721 0.53752 0.61685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.06604542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66233 -0.69977 0.03648 0.00886 -0.00791 Iteration 1 RMS(Cart)= 0.00905074 RMS(Int)= 0.00002821 Iteration 2 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53308 0.00000 0.00001 -0.00002 -0.00001 2.53307 R2 2.83689 -0.00003 0.00001 -0.00005 -0.00004 2.83685 R3 2.06210 0.00000 -0.00001 0.00001 0.00000 2.06210 R4 2.88278 0.00005 -0.00011 0.00011 0.00000 2.88278 R5 2.06434 -0.00001 0.00002 -0.00004 -0.00002 2.06432 R6 2.08596 -0.00001 0.00000 0.00000 0.00000 2.08595 R7 2.93759 -0.00001 0.00001 0.00000 0.00001 2.93760 R8 3.66451 0.00002 0.00013 -0.00003 0.00010 3.66461 R9 2.07451 -0.00001 0.00002 -0.00002 -0.00001 2.07451 R10 2.06492 -0.00001 0.00001 0.00000 0.00002 2.06494 R11 2.07337 0.00000 -0.00001 0.00001 0.00000 2.07337 R12 3.57853 0.00001 0.00009 0.00003 0.00011 3.57864 R13 3.59206 0.00001 -0.00002 0.00003 0.00001 3.59207 R14 3.59509 0.00001 -0.00007 0.00002 -0.00005 3.59504 R15 2.07182 0.00000 -0.00002 0.00001 -0.00002 2.07181 R16 2.06698 0.00000 0.00001 0.00000 0.00001 2.06699 R17 2.07164 0.00001 -0.00001 0.00002 0.00001 2.07165 R18 2.07250 0.00000 0.00000 -0.00003 -0.00003 2.07248 R19 2.07253 0.00000 0.00001 0.00000 0.00001 2.07254 R20 2.06751 -0.00001 -0.00001 0.00001 0.00000 2.06751 R21 2.66182 0.00000 -0.00005 -0.00004 -0.00009 2.66173 R22 2.65893 0.00000 0.00009 0.00005 0.00014 2.65907 R23 2.63732 -0.00001 0.00007 0.00001 0.00008 2.63740 R24 2.05677 0.00000 -0.00007 -0.00003 -0.00011 2.05666 R25 2.63833 0.00001 -0.00006 -0.00001 -0.00007 2.63826 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63642 0.00000 0.00006 0.00003 0.00009 2.63651 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63936 0.00000 -0.00008 -0.00004 -0.00011 2.63924 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05519 0.00000 0.00001 0.00001 0.00003 2.05522 R32 2.07642 0.00000 -0.00001 0.00001 0.00000 2.07642 R33 2.07673 -0.00001 0.00002 -0.00004 -0.00001 2.07671 R34 2.05925 -0.00003 0.00005 -0.00003 0.00002 2.05927 A1 2.27849 0.00006 -0.00014 0.00008 -0.00005 2.27844 A2 2.01829 -0.00003 0.00004 -0.00005 -0.00001 2.01828 A3 1.98442 -0.00002 0.00007 -0.00002 0.00005 1.98448 A4 2.33893 0.00009 -0.00012 -0.00003 -0.00015 2.33877 A5 1.99111 0.00000 0.00011 -0.00008 0.00003 1.99114 A6 1.95249 -0.00004 0.00001 0.00009 0.00010 1.95259 A7 1.87994 0.00003 0.00018 -0.00002 0.00016 1.88010 A8 1.87185 0.00033 0.00000 -0.00001 -0.00001 1.87183 A9 2.09436 -0.00023 -0.00007 0.00029 0.00022 2.09457 A10 1.82899 0.00103 -0.00028 -0.00009 -0.00037 1.82862 A11 1.86133 -0.00089 0.00015 -0.00021 -0.00006 1.86127 A12 1.91005 -0.00007 -0.00001 -0.00001 -0.00002 1.91003 A13 1.92623 0.00000 -0.00005 0.00004 -0.00002 1.92622 A14 1.95659 0.00000 -0.00004 0.00001 -0.00003 1.95656 A15 1.94757 -0.00002 0.00012 -0.00007 0.00004 1.94762 A16 1.88305 0.00000 0.00002 -0.00001 0.00001 1.88306 A17 1.87115 0.00001 -0.00002 -0.00001 -0.00003 1.87112 A18 1.87572 0.00001 -0.00004 0.00006 0.00002 1.87574 A19 1.94400 0.00000 0.00012 0.00002 0.00014 1.94415 A20 1.95808 0.00000 -0.00017 -0.00016 -0.00033 1.95775 A21 1.89951 0.00000 0.00019 -0.00014 0.00005 1.89956 A22 1.94040 0.00001 -0.00024 0.00013 -0.00011 1.94029 A23 1.88218 0.00000 -0.00035 -0.00009 -0.00045 1.88173 A24 1.83440 -0.00001 0.00047 0.00026 0.00073 1.83513 A25 1.93148 0.00000 -0.00021 -0.00003 -0.00024 1.93124 A26 1.94932 0.00002 -0.00005 0.00021 0.00016 1.94948 A27 1.94601 -0.00001 0.00023 -0.00013 0.00010 1.94611 A28 1.88347 -0.00001 0.00012 0.00003 0.00015 1.88362 A29 1.88124 0.00000 -0.00001 -0.00006 -0.00007 1.88117 A30 1.86923 0.00000 -0.00008 -0.00003 -0.00011 1.86912 A31 1.91051 -0.00002 0.00020 0.00009 0.00029 1.91080 A32 1.93769 -0.00001 0.00043 0.00001 0.00044 1.93813 A33 1.99380 0.00001 -0.00043 -0.00032 -0.00076 1.99304 A34 1.87125 0.00001 0.00006 0.00017 0.00023 1.87148 A35 1.87596 0.00001 -0.00019 0.00012 -0.00008 1.87588 A36 1.86969 0.00000 -0.00006 -0.00003 -0.00010 1.86960 A37 2.11512 0.00001 0.00037 0.00017 0.00054 2.11566 A38 2.12492 -0.00001 -0.00034 -0.00018 -0.00052 2.12440 A39 2.04313 0.00000 -0.00002 0.00001 -0.00001 2.04312 A40 2.12394 0.00000 -0.00003 -0.00001 -0.00004 2.12390 A41 2.09327 -0.00001 0.00001 -0.00003 -0.00002 2.09325 A42 2.06598 0.00000 0.00002 0.00004 0.00005 2.06603 A43 2.09459 0.00000 0.00004 0.00000 0.00004 2.09463 A44 2.09305 0.00000 -0.00002 0.00000 -0.00002 2.09303 A45 2.09554 0.00000 -0.00002 0.00000 -0.00002 2.09552 A46 2.08600 0.00000 -0.00001 0.00001 0.00000 2.08600 A47 2.09844 0.00000 0.00002 0.00000 0.00002 2.09845 A48 2.09875 0.00000 -0.00001 0.00000 -0.00002 2.09873 A49 2.09549 0.00000 -0.00003 -0.00001 -0.00004 2.09545 A50 2.09573 0.00000 0.00001 -0.00002 -0.00001 2.09572 A51 2.09196 0.00000 0.00002 0.00003 0.00005 2.09201 A52 2.12322 0.00000 0.00004 0.00000 0.00004 2.12326 A53 2.09157 0.00000 -0.00003 0.00000 -0.00004 2.09153 A54 2.06839 0.00000 -0.00001 0.00000 -0.00001 2.06839 A55 1.92180 0.00001 -0.00009 0.00011 0.00001 1.92181 A56 1.94400 -0.00001 0.00023 -0.00015 0.00008 1.94408 A57 1.97473 0.00000 -0.00005 -0.00001 -0.00006 1.97468 A58 1.85539 0.00000 -0.00003 0.00005 0.00002 1.85541 A59 1.87623 0.00000 -0.00009 0.00000 -0.00009 1.87614 A60 1.88653 0.00001 0.00002 0.00001 0.00004 1.88657 D1 0.09742 -0.00074 0.00072 0.00014 0.00087 0.09828 D2 -3.08760 0.00072 0.00068 -0.00063 0.00005 -3.08755 D3 -3.11683 -0.00073 0.00031 0.00029 0.00060 -3.11623 D4 -0.01866 0.00073 0.00027 -0.00049 -0.00022 -0.01888 D5 2.10159 0.00000 0.00168 -0.00052 0.00115 2.10275 D6 -2.12775 0.00000 0.00172 -0.00049 0.00123 -2.12652 D7 0.00168 0.00000 0.00189 -0.00059 0.00129 0.00297 D8 -0.96847 0.00000 0.00208 -0.00067 0.00142 -0.96705 D9 1.08538 0.00000 0.00212 -0.00063 0.00149 1.08687 D10 -3.06838 0.00000 0.00229 -0.00074 0.00156 -3.06683 D11 -1.48353 0.00285 0.00000 0.00000 0.00000 -1.48353 D12 2.83926 0.00150 0.00023 0.00012 0.00035 2.83961 D13 0.64777 0.00148 0.00030 -0.00008 0.00022 0.64799 D14 1.70078 0.00141 0.00004 0.00077 0.00081 1.70159 D15 -0.25962 0.00006 0.00027 0.00089 0.00116 -0.25846 D16 -2.45111 0.00004 0.00034 0.00068 0.00102 -2.45009 D17 0.90033 0.00025 0.00014 0.00014 0.00028 0.90061 D18 2.99987 0.00025 0.00011 0.00015 0.00026 3.00013 D19 -1.17827 0.00025 0.00012 0.00018 0.00030 -1.17798 D20 -1.09455 -0.00040 0.00007 0.00021 0.00028 -1.09427 D21 1.00499 -0.00040 0.00004 0.00022 0.00026 1.00525 D22 3.11003 -0.00040 0.00005 0.00025 0.00029 3.11033 D23 -3.08494 0.00014 0.00004 0.00050 0.00054 -3.08439 D24 -0.98540 0.00015 0.00001 0.00051 0.00052 -0.98487 D25 1.11964 0.00015 0.00002 0.00054 0.00056 1.12020 D26 0.53940 0.00038 -0.00080 -0.00006 -0.00086 0.53855 D27 -1.64852 0.00036 -0.00045 -0.00012 -0.00056 -1.64909 D28 2.61222 0.00037 -0.00104 -0.00025 -0.00129 2.61092 D29 2.67977 -0.00054 -0.00048 -0.00005 -0.00054 2.67924 D30 0.49185 -0.00055 -0.00013 -0.00011 -0.00024 0.49160 D31 -1.53060 -0.00054 -0.00072 -0.00025 -0.00097 -1.53157 D32 -1.63402 0.00017 -0.00073 -0.00027 -0.00100 -1.63502 D33 2.46124 0.00015 -0.00038 -0.00033 -0.00071 2.46053 D34 0.43879 0.00017 -0.00097 -0.00046 -0.00144 0.43735 D35 2.98402 0.00000 -0.00103 -0.00009 -0.00112 2.98289 D36 -1.20037 0.00000 -0.00105 0.00006 -0.00099 -1.20136 D37 0.89024 0.00000 -0.00103 0.00008 -0.00095 0.88929 D38 -1.10144 0.00001 -0.00134 -0.00019 -0.00153 -1.10297 D39 0.99736 0.00001 -0.00136 -0.00004 -0.00140 0.99595 D40 3.08797 0.00001 -0.00134 -0.00002 -0.00136 3.08661 D41 0.90086 0.00000 -0.00111 0.00013 -0.00098 0.89988 D42 2.99966 0.00000 -0.00113 0.00029 -0.00085 2.99881 D43 -1.19291 0.00000 -0.00111 0.00031 -0.00081 -1.19372 D44 -3.02122 0.00001 0.00573 0.00061 0.00634 -3.01489 D45 -0.95877 0.00000 0.00619 0.00088 0.00707 -0.95170 D46 1.15765 0.00000 0.00612 0.00061 0.00673 1.16439 D47 1.07206 0.00000 0.00588 0.00061 0.00649 1.07855 D48 3.13452 0.00000 0.00634 0.00089 0.00722 -3.14145 D49 -1.03225 -0.00001 0.00627 0.00062 0.00689 -1.02536 D50 -0.95977 0.00000 0.00615 0.00051 0.00666 -0.95311 D51 1.10268 0.00000 0.00661 0.00079 0.00739 1.11008 D52 -3.06408 0.00000 0.00654 0.00052 0.00706 -3.05702 D53 1.35698 0.00001 0.01000 0.00365 0.01365 1.37064 D54 -1.79088 0.00000 0.01039 0.00378 0.01417 -1.77671 D55 -2.81501 0.00001 0.01005 0.00354 0.01359 -2.80143 D56 0.32031 0.00000 0.01044 0.00366 0.01410 0.33441 D57 -0.74363 0.00001 0.00984 0.00377 0.01361 -0.73002 D58 2.39169 0.00001 0.01023 0.00389 0.01413 2.40582 D59 3.14015 0.00000 0.00059 0.00020 0.00079 3.14094 D60 0.00081 0.00000 0.00096 0.00038 0.00134 0.00215 D61 0.00454 0.00000 0.00021 0.00008 0.00030 0.00484 D62 -3.13480 0.00001 0.00059 0.00026 0.00085 -3.13394 D63 -3.13793 0.00000 -0.00060 -0.00021 -0.00081 -3.13874 D64 -0.00033 0.00000 -0.00065 -0.00016 -0.00081 -0.00114 D65 -0.00236 0.00000 -0.00022 -0.00009 -0.00031 -0.00267 D66 3.13524 0.00000 -0.00028 -0.00004 -0.00031 3.13493 D67 -0.00359 0.00000 -0.00004 0.00000 -0.00004 -0.00363 D68 -3.14121 0.00000 0.00006 0.00000 0.00007 -3.14115 D69 3.13579 0.00000 -0.00042 -0.00017 -0.00059 3.13520 D70 -0.00184 0.00000 -0.00031 -0.00017 -0.00048 -0.00232 D71 0.00028 0.00000 -0.00013 -0.00008 -0.00021 0.00007 D72 -3.13878 0.00000 0.00002 -0.00006 -0.00004 -3.13882 D73 3.13790 0.00000 -0.00024 -0.00008 -0.00032 3.13758 D74 -0.00116 0.00000 -0.00009 -0.00006 -0.00015 -0.00131 D75 0.00186 0.00000 0.00013 0.00008 0.00020 0.00206 D76 -3.13828 0.00000 0.00024 0.00004 0.00028 -3.13800 D77 3.14091 0.00000 -0.00003 0.00006 0.00003 3.14094 D78 0.00078 0.00000 0.00009 0.00002 0.00011 0.00089 D79 -0.00078 0.00000 0.00005 0.00001 0.00007 -0.00071 D80 -3.13843 0.00000 0.00011 -0.00004 0.00007 -3.13836 D81 3.13936 0.00000 -0.00006 0.00005 -0.00001 3.13935 D82 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.031788 0.001800 NO RMS Displacement 0.009050 0.001200 NO Predicted change in Energy=-2.576286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002321 -0.288802 0.167822 2 6 0 1.246972 -0.395429 0.641830 3 6 0 2.101297 0.453630 1.577986 4 1 0 2.577975 1.244504 0.973206 5 6 0 3.278562 -0.437968 2.063380 6 1 0 3.787351 -0.898633 1.206616 7 1 0 4.020598 0.132146 2.627635 8 1 0 2.928265 -1.252736 2.709327 9 14 0 1.287756 1.334321 3.102169 10 6 0 -0.181940 0.343570 3.768979 11 1 0 -0.531043 0.762476 4.720101 12 1 0 -1.023304 0.348336 3.070053 13 1 0 0.086215 -0.705009 3.943287 14 6 0 0.787482 3.126249 2.712402 15 1 0 0.454270 3.621332 3.632526 16 1 0 1.639986 3.698078 2.326286 17 1 0 -0.019739 3.217087 1.979494 18 6 0 2.577733 1.469921 4.493842 19 6 0 3.578822 2.460407 4.467362 20 6 0 4.529507 2.569328 5.483322 21 6 0 4.501186 1.685747 6.563873 22 6 0 3.517997 0.697348 6.618045 23 6 0 2.572356 0.594445 5.595431 24 1 0 1.815380 -0.183375 5.664730 25 1 0 3.485462 0.006501 7.457107 26 1 0 5.238364 1.768988 7.358457 27 1 0 5.289559 3.345350 5.433995 28 1 0 3.622045 3.166924 3.640654 29 6 0 -1.011543 0.812620 0.315903 30 1 0 -1.293658 1.201914 -0.672128 31 1 0 -1.938384 0.447224 0.779738 32 1 0 -0.645680 1.652132 0.906534 33 1 0 -0.331390 -1.100716 -0.482766 34 1 0 1.768448 -1.301264 0.324263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340443 0.000000 3 C 2.639125 1.525503 0.000000 4 H 3.107668 2.137934 1.103840 0.000000 5 C 3.792042 2.479913 1.554512 2.123679 0.000000 6 H 3.976507 2.650608 2.193014 2.471863 1.097781 7 H 4.734106 3.451776 2.211071 2.460820 1.092718 8 H 3.997094 2.799334 2.208053 3.061540 1.097180 9 Si 3.592941 3.007818 1.939227 2.491027 2.860664 10 C 3.660668 3.516671 3.166344 4.030528 3.936362 11 H 4.701912 4.597214 4.110656 4.892603 4.797116 12 H 3.141862 3.406407 3.464171 4.262522 4.487506 13 H 3.799369 3.513234 3.316271 4.339453 3.714356 14 C 4.331427 4.111036 3.186833 3.125961 4.396629 15 H 5.244217 5.070209 4.119244 4.151075 5.188137 16 H 4.821966 4.443946 3.361429 2.954771 4.456560 17 H 3.946356 4.055142 3.506665 3.413476 4.923947 18 C 5.335189 4.482015 3.124429 3.527845 3.168336 19 C 6.234483 5.313005 3.815590 3.832654 3.777547 20 C 7.547246 6.557810 5.062019 5.089674 4.722785 21 C 8.067831 7.070488 5.668920 5.928658 5.124394 22 C 7.414211 6.485898 5.241053 5.748672 4.700133 23 C 6.071905 5.222515 4.047418 4.667715 3.746997 24 H 5.790609 5.059405 4.145962 4.962941 3.895567 25 H 8.086132 7.184733 6.056394 6.663119 5.415964 26 H 9.132607 8.107341 6.707101 6.937159 6.062122 27 H 8.303231 7.300739 5.778916 5.627155 5.451482 28 H 6.094148 5.227263 3.732190 3.449791 3.949813 29 C 1.501196 2.581957 3.378091 3.674672 4.798192 30 H 2.143666 3.276094 4.141094 4.206956 5.574711 31 H 2.159748 3.297814 4.117798 4.590271 5.444981 32 H 2.174128 2.800841 3.071341 3.250009 4.594179 33 H 1.091217 2.062371 3.546922 4.010526 4.466973 34 H 2.045770 1.092392 2.182260 2.749071 2.459726 6 7 8 9 10 6 H 0.000000 7 H 1.770934 0.000000 8 H 1.766794 1.765719 0.000000 9 Si 3.850608 3.023050 3.088440 0.000000 10 C 4.885084 4.359896 3.653003 1.893735 0.000000 11 H 5.809681 5.049076 4.480079 2.500548 1.096352 12 H 5.307517 5.067881 4.278838 2.512807 1.093806 13 H 4.607089 4.232156 3.146412 2.511981 1.096270 14 C 5.240828 4.407366 4.874266 1.900841 3.130405 15 H 6.117562 5.089492 5.543419 2.491264 3.341723 16 H 5.195632 4.298139 5.130004 2.512649 4.080870 17 H 5.659543 5.124575 5.403953 2.552401 3.389051 18 C 4.228367 2.711869 3.274176 1.902414 3.067554 19 C 4.686053 3.000093 4.159488 2.894961 4.371735 20 C 5.555877 3.788640 4.986702 4.207621 5.485500 21 C 5.990725 4.258945 5.095713 4.736351 5.616453 22 C 5.648299 4.061457 4.407799 4.212018 4.683148 23 C 4.792410 3.334507 3.445046 2.900684 3.314365 24 H 4.926971 3.766495 3.334134 3.024649 2.803717 25 H 6.322899 4.860654 4.943436 5.055542 5.212077 26 H 6.860524 5.151978 6.006811 5.823419 6.655514 27 H 6.175658 4.450910 5.843109 5.049363 6.459123 28 H 4.741374 3.224117 4.569694 3.016174 4.738998 29 C 5.172151 5.579390 5.051363 3.649963 3.582175 30 H 5.810218 6.346193 5.940049 4.574555 4.657908 31 H 5.897253 6.246876 5.504312 4.072912 3.468631 32 H 5.123301 5.200644 4.945848 2.942787 3.181349 33 H 4.456330 5.489476 4.564858 4.626316 4.492842 34 H 2.239783 3.525956 2.652558 3.859292 4.286672 11 12 13 14 15 11 H 0.000000 12 H 1.771014 0.000000 13 H 1.771429 1.761563 0.000000 14 C 3.369983 3.335215 4.084775 0.000000 15 H 3.213522 3.634847 4.353076 1.096707 0.000000 16 H 4.365945 4.343625 4.941262 1.096739 1.765807 17 H 3.714495 3.228962 4.387544 1.094080 1.766526 18 C 3.196273 4.031451 3.352774 3.020256 3.143172 19 C 4.453969 5.252892 4.742660 3.363749 3.436208 20 C 5.427374 6.449060 5.730256 4.689446 4.597794 21 C 5.438314 6.671989 5.663493 5.540800 5.358807 22 C 4.472266 5.773514 4.571440 5.348768 5.181644 23 C 3.228858 4.400781 3.255620 4.231744 4.183459 24 H 2.700493 3.882421 2.495091 4.552628 4.523082 25 H 4.918843 6.300164 4.940452 6.286823 6.073100 26 H 6.423398 7.721213 6.657979 6.575585 6.340449 27 H 6.407831 7.377164 6.760356 5.265336 5.167347 28 H 4.918813 5.463451 5.252195 2.982960 3.200211 29 C 4.430615 2.793034 4.082424 3.785839 4.586661 30 H 5.463590 3.847806 5.180971 4.414663 5.238214 31 H 4.196004 2.468338 3.928700 4.282839 4.892664 32 H 3.917643 2.554076 3.913267 2.736445 3.538174 33 H 5.530025 3.898849 4.463286 5.415552 6.312736 34 H 5.373088 4.249049 4.035190 5.125268 6.074835 16 17 18 19 20 16 H 0.000000 17 H 1.762471 0.000000 18 C 3.246898 4.015145 0.000000 19 C 3.142470 4.439785 1.408525 0.000000 20 C 4.426091 5.778584 2.448916 1.395650 0.000000 21 C 5.494823 6.618179 2.833951 2.417894 1.396105 22 C 5.563318 6.354590 2.448102 2.781639 2.411444 23 C 4.603168 5.164514 1.407119 2.401526 2.782655 24 H 5.122660 5.339641 2.164612 3.396027 3.869983 25 H 6.584743 7.252485 3.427318 3.868972 3.399109 26 H 6.480158 7.660148 3.921022 3.404492 2.158507 27 H 4.806418 6.335508 3.428574 2.155023 1.087346 28 H 2.436851 4.003069 2.167565 1.088339 2.139166 29 C 4.404329 3.087503 5.547082 6.404784 7.777626 30 H 4.881351 3.565795 6.461172 7.192998 8.583043 31 H 5.075884 3.576696 5.935974 6.934770 8.274094 32 H 3.380216 1.998031 4.826217 5.583835 6.969275 33 H 5.899620 4.980289 6.311719 7.243971 8.525946 34 H 5.386837 5.133507 5.071469 5.881572 7.015755 21 22 23 24 25 21 C 0.000000 22 C 1.395181 0.000000 23 C 2.418513 1.396626 0.000000 24 H 3.393468 2.140884 1.087575 0.000000 25 H 2.156254 1.087360 2.155291 2.457202 0.000000 26 H 1.087071 2.157842 3.405202 4.289201 2.487721 27 H 2.156951 3.398871 3.869978 4.957324 4.300658 28 H 3.392931 3.869689 3.397153 4.311082 4.957040 29 C 8.377927 7.761895 6.384775 6.131349 8.477598 30 H 9.282996 8.749471 7.389004 7.193115 9.505444 31 H 8.744039 7.995029 6.599951 6.192862 8.613919 32 H 7.648323 7.132263 5.784481 5.662714 7.917351 33 H 8.987396 8.274801 6.946207 6.575853 8.878957 34 H 7.437931 6.831330 5.659081 5.456415 7.452238 26 27 28 29 30 26 H 0.000000 27 H 2.488191 0.000000 28 H 4.288213 2.455302 0.000000 29 C 9.464329 8.503733 6.169834 0.000000 30 H 10.367216 9.231349 6.828286 1.098792 0.000000 31 H 9.825085 9.072177 6.819089 1.098950 1.758734 32 H 8.732865 7.654538 5.289942 1.089716 1.764864 33 H 10.037038 9.293580 7.130568 2.182048 2.502783 34 H 8.422983 7.752329 5.865064 3.492409 4.078625 31 32 33 34 31 H 0.000000 32 H 1.771713 0.000000 33 H 2.563681 3.099533 0.000000 34 H 4.123744 3.858704 2.258502 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134015 0.3366779 0.3223259 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.4014148460 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000056 0.000111 -0.000015 Rot= 1.000000 -0.000047 -0.000023 -0.000074 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) = -796.927694069 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 0.001376569 0.002111863 -0.003168222 2 6 -0.002864373 -0.002896190 0.005210628 3 6 0.004378623 -0.001451270 -0.002670496 4 1 -0.002909426 0.002229894 0.000631995 5 6 0.000024560 0.000001760 -0.000009753 6 1 -0.000008579 -0.000000005 -0.000001061 7 1 -0.000004251 -0.000000666 -0.000010653 8 1 -0.000007438 0.000000995 -0.000000438 9 14 0.000000317 0.000014932 0.000008250 10 6 0.000001893 -0.000003913 -0.000012794 11 1 -0.000000672 0.000001774 0.000008157 12 1 -0.000007356 -0.000001435 0.000012657 13 1 0.000005021 0.000001843 0.000009299 14 6 -0.000001328 0.000022154 0.000001282 15 1 0.000003250 -0.000011697 0.000003995 16 1 -0.000002976 -0.000008584 -0.000005542 17 1 0.000001091 -0.000001467 0.000000943 18 6 0.000012445 0.000004186 -0.000004851 19 6 0.000002696 0.000003057 0.000002085 20 6 0.000004768 0.000005201 -0.000008755 21 6 0.000005542 0.000002320 -0.000003372 22 6 0.000003951 0.000004521 -0.000006458 23 6 0.000000479 0.000003508 0.000001386 24 1 0.000008625 0.000001958 0.000000268 25 1 0.000009711 0.000005246 -0.000001681 26 1 0.000007904 0.000005583 -0.000007956 27 1 0.000002774 0.000003978 -0.000010139 28 1 -0.000000858 -0.000001557 -0.000007853 29 6 -0.000003969 0.000001585 0.000014962 30 1 -0.000007590 -0.000005837 0.000004963 31 1 -0.000000344 -0.000009922 0.000007346 32 1 -0.000008354 -0.000019954 -0.000005902 33 1 -0.000006098 -0.000006321 0.000004127 34 1 -0.000016607 -0.000007541 0.000013582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210628 RMS 0.001001899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873347 RMS 0.000346697 Search for a local minimum. Step number 7 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 7 DE= -2.77D-07 DEPred=-2.58D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.03D-02 DXMaxT set to 1.08D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00020 0.00087 0.00134 0.00169 0.00298 Eigenvalues --- 0.00395 0.01169 0.01294 0.01950 0.01982 Eigenvalues --- 0.02056 0.02139 0.02169 0.02283 0.02384 Eigenvalues --- 0.02404 0.02499 0.02782 0.02922 0.03033 Eigenvalues --- 0.03185 0.03490 0.04102 0.04497 0.04739 Eigenvalues --- 0.05003 0.05218 0.05341 0.05396 0.05700 Eigenvalues --- 0.06806 0.06932 0.08325 0.10319 0.11774 Eigenvalues --- 0.12230 0.12727 0.13383 0.13547 0.13758 Eigenvalues --- 0.14031 0.14376 0.14520 0.14857 0.15017 Eigenvalues --- 0.15364 0.15683 0.15946 0.15983 0.16085 Eigenvalues --- 0.16233 0.16373 0.16452 0.16726 0.17113 Eigenvalues --- 0.17311 0.18627 0.19634 0.19955 0.20059 Eigenvalues --- 0.21852 0.21980 0.22574 0.23540 0.27613 Eigenvalues --- 0.31070 0.32716 0.33513 0.33657 0.33831 Eigenvalues --- 0.33880 0.33999 0.34045 0.34103 0.34131 Eigenvalues --- 0.34262 0.34388 0.34540 0.34572 0.34745 Eigenvalues --- 0.34907 0.34967 0.35124 0.35131 0.35158 Eigenvalues --- 0.35199 0.35337 0.35562 0.41530 0.41628 Eigenvalues --- 0.45514 0.45765 0.46722 0.47201 0.60760 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.84754756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24401 -0.29166 -0.15879 0.18257 0.02387 Iteration 1 RMS(Cart)= 0.00044014 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53307 0.00000 -0.00002 0.00002 0.00000 2.53307 R2 2.83685 -0.00002 -0.00005 0.00002 -0.00003 2.83682 R3 2.06210 0.00000 0.00001 0.00000 0.00001 2.06211 R4 2.88278 0.00003 0.00006 0.00000 0.00005 2.88284 R5 2.06432 -0.00001 -0.00002 0.00001 -0.00001 2.06431 R6 2.08595 0.00000 0.00000 0.00000 0.00001 2.08596 R7 2.93760 0.00000 -0.00002 0.00001 -0.00001 2.93759 R8 3.66461 0.00001 -0.00001 0.00000 0.00000 3.66460 R9 2.07451 0.00000 -0.00001 0.00000 -0.00001 2.07449 R10 2.06494 -0.00001 -0.00001 -0.00001 -0.00002 2.06492 R11 2.07337 0.00000 0.00000 0.00000 0.00001 2.07337 R12 3.57864 0.00001 0.00001 0.00002 0.00003 3.57867 R13 3.59207 0.00000 0.00000 0.00001 0.00001 3.59208 R14 3.59504 0.00000 0.00006 -0.00004 0.00002 3.59506 R15 2.07181 0.00000 0.00000 0.00001 0.00002 2.07182 R16 2.06699 0.00000 0.00001 -0.00001 0.00000 2.06699 R17 2.07165 0.00000 0.00001 -0.00001 0.00001 2.07166 R18 2.07248 0.00000 -0.00001 0.00000 -0.00001 2.07246 R19 2.07254 0.00000 -0.00001 0.00000 -0.00001 2.07253 R20 2.06751 0.00000 0.00001 0.00000 0.00001 2.06752 R21 2.66173 0.00000 0.00000 -0.00001 -0.00001 2.66172 R22 2.65907 0.00000 0.00000 0.00000 0.00000 2.65907 R23 2.63740 0.00000 -0.00002 0.00001 0.00000 2.63739 R24 2.05666 0.00000 -0.00001 0.00001 0.00000 2.05666 R25 2.63826 0.00000 0.00001 0.00000 0.00001 2.63826 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63924 0.00000 0.00000 -0.00001 -0.00001 2.63924 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05522 0.00000 -0.00001 0.00000 -0.00001 2.05521 R32 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R33 2.07671 0.00000 -0.00001 0.00000 -0.00001 2.07671 R34 2.05927 -0.00002 -0.00004 0.00000 -0.00003 2.05923 A1 2.27844 0.00002 0.00006 0.00000 0.00007 2.27851 A2 2.01828 -0.00001 -0.00003 0.00000 -0.00004 2.01824 A3 1.98448 -0.00001 -0.00001 0.00000 -0.00001 1.98446 A4 2.33877 0.00005 0.00005 0.00001 0.00007 2.33884 A5 1.99114 0.00002 -0.00005 -0.00001 -0.00006 1.99108 A6 1.95259 -0.00003 -0.00001 -0.00001 -0.00002 1.95257 A7 1.88010 0.00003 -0.00008 -0.00002 -0.00010 1.87999 A8 1.87183 0.00035 -0.00002 0.00005 0.00003 1.87186 A9 2.09457 -0.00027 0.00020 0.00000 0.00020 2.09477 A10 1.82862 0.00103 -0.00001 -0.00002 -0.00003 1.82859 A11 1.86127 -0.00090 -0.00024 -0.00009 -0.00033 1.86094 A12 1.91003 -0.00006 0.00011 0.00008 0.00019 1.91023 A13 1.92622 0.00000 -0.00002 0.00000 -0.00002 1.92619 A14 1.95656 0.00000 0.00003 -0.00004 -0.00001 1.95655 A15 1.94762 -0.00001 -0.00005 0.00001 -0.00005 1.94757 A16 1.88306 0.00000 0.00001 0.00001 0.00003 1.88309 A17 1.87112 0.00000 0.00000 0.00002 0.00002 1.87114 A18 1.87574 0.00001 0.00004 0.00000 0.00004 1.87579 A19 1.94415 0.00000 0.00009 0.00003 0.00012 1.94427 A20 1.95775 0.00000 -0.00001 -0.00014 -0.00015 1.95760 A21 1.89956 0.00000 0.00000 0.00002 0.00002 1.89958 A22 1.94029 0.00000 0.00003 0.00004 0.00007 1.94036 A23 1.88173 0.00000 -0.00003 0.00000 -0.00003 1.88170 A24 1.83513 -0.00001 -0.00009 0.00005 -0.00004 1.83509 A25 1.93124 0.00000 -0.00003 -0.00001 -0.00004 1.93120 A26 1.94948 0.00001 0.00014 0.00003 0.00017 1.94964 A27 1.94611 0.00000 -0.00007 0.00002 -0.00005 1.94606 A28 1.88362 -0.00001 -0.00002 -0.00003 -0.00005 1.88356 A29 1.88117 0.00000 0.00000 -0.00006 -0.00006 1.88111 A30 1.86912 0.00000 -0.00001 0.00005 0.00003 1.86916 A31 1.91080 -0.00002 -0.00012 0.00004 -0.00008 1.91072 A32 1.93813 -0.00001 -0.00006 0.00000 -0.00006 1.93807 A33 1.99304 0.00001 0.00010 -0.00011 -0.00001 1.99303 A34 1.87148 0.00001 0.00006 0.00003 0.00009 1.87157 A35 1.87588 0.00001 0.00006 0.00002 0.00008 1.87596 A36 1.86960 0.00000 -0.00003 0.00003 0.00000 1.86959 A37 2.11566 0.00000 0.00003 -0.00003 0.00000 2.11566 A38 2.12440 0.00000 -0.00002 0.00002 0.00000 2.12439 A39 2.04312 0.00000 -0.00001 0.00001 0.00000 2.04312 A40 2.12390 0.00000 0.00001 0.00000 0.00001 2.12391 A41 2.09325 0.00000 -0.00001 -0.00002 -0.00003 2.09322 A42 2.06603 0.00000 0.00000 0.00003 0.00003 2.06605 A43 2.09463 0.00000 0.00000 0.00000 -0.00001 2.09462 A44 2.09303 0.00000 0.00001 -0.00001 0.00000 2.09303 A45 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A46 2.08600 0.00000 0.00000 0.00000 0.00000 2.08600 A47 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A48 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A49 2.09545 0.00000 0.00000 0.00000 0.00001 2.09546 A50 2.09572 0.00000 -0.00001 0.00000 -0.00001 2.09571 A51 2.09201 0.00000 0.00001 0.00000 0.00001 2.09202 A52 2.12326 0.00000 0.00000 -0.00001 -0.00001 2.12326 A53 2.09153 0.00000 0.00001 0.00000 0.00001 2.09153 A54 2.06839 0.00000 -0.00001 0.00001 0.00000 2.06838 A55 1.92181 0.00000 0.00006 -0.00001 0.00005 1.92186 A56 1.94408 -0.00001 -0.00009 -0.00002 -0.00011 1.94397 A57 1.97468 0.00000 -0.00002 0.00001 0.00000 1.97467 A58 1.85541 0.00000 0.00002 0.00000 0.00002 1.85543 A59 1.87614 0.00000 0.00002 0.00001 0.00003 1.87617 A60 1.88657 0.00001 0.00001 0.00001 0.00002 1.88659 D1 0.09828 -0.00074 -0.00035 0.00006 -0.00029 0.09799 D2 -3.08755 0.00073 -0.00047 0.00000 -0.00047 -3.08802 D3 -3.11623 -0.00074 -0.00004 0.00001 -0.00003 -3.11626 D4 -0.01888 0.00073 -0.00015 -0.00006 -0.00021 -0.01908 D5 2.10275 0.00000 0.00027 -0.00008 0.00019 2.10294 D6 -2.12652 0.00000 0.00028 -0.00010 0.00018 -2.12634 D7 0.00297 0.00000 0.00021 -0.00009 0.00012 0.00309 D8 -0.96705 0.00000 -0.00004 -0.00003 -0.00007 -0.96712 D9 1.08687 0.00000 -0.00003 -0.00005 -0.00008 1.08679 D10 -3.06683 0.00000 -0.00010 -0.00004 -0.00014 -3.06696 D11 -1.48353 0.00287 0.00000 0.00000 0.00000 -1.48353 D12 2.83961 0.00151 0.00005 0.00002 0.00007 2.83968 D13 0.64799 0.00148 -0.00025 -0.00014 -0.00039 0.64760 D14 1.70159 0.00142 0.00011 0.00007 0.00018 1.70176 D15 -0.25846 0.00006 0.00016 0.00008 0.00025 -0.25821 D16 -2.45009 0.00003 -0.00014 -0.00008 -0.00021 -2.45030 D17 0.90061 0.00026 -0.00028 -0.00018 -0.00046 0.90015 D18 3.00013 0.00026 -0.00026 -0.00019 -0.00045 2.99968 D19 -1.17798 0.00026 -0.00023 -0.00021 -0.00044 -1.17841 D20 -1.09427 -0.00040 -0.00018 -0.00016 -0.00034 -1.09461 D21 1.00525 -0.00040 -0.00016 -0.00018 -0.00033 1.00492 D22 3.11033 -0.00040 -0.00013 -0.00019 -0.00032 3.11001 D23 -3.08439 0.00014 0.00005 -0.00009 -0.00004 -3.08443 D24 -0.98487 0.00014 0.00007 -0.00010 -0.00003 -0.98490 D25 1.12020 0.00014 0.00010 -0.00012 -0.00002 1.12018 D26 0.53855 0.00038 0.00022 -0.00005 0.00017 0.53872 D27 -1.64909 0.00038 0.00012 -0.00002 0.00010 -1.64898 D28 2.61092 0.00038 0.00023 -0.00001 0.00022 2.61115 D29 2.67924 -0.00055 0.00005 -0.00016 -0.00011 2.67913 D30 0.49160 -0.00055 -0.00005 -0.00013 -0.00018 0.49143 D31 -1.53157 -0.00055 0.00006 -0.00012 -0.00006 -1.53162 D32 -1.63502 0.00016 -0.00003 -0.00019 -0.00022 -1.63524 D33 2.46053 0.00016 -0.00013 -0.00016 -0.00029 2.46024 D34 0.43735 0.00016 -0.00001 -0.00015 -0.00017 0.43719 D35 2.98289 0.00000 0.00008 0.00027 0.00034 2.98324 D36 -1.20136 0.00000 0.00012 0.00024 0.00036 -1.20100 D37 0.88929 0.00000 0.00015 0.00033 0.00048 0.88977 D38 -1.10297 0.00000 0.00015 0.00014 0.00029 -1.10269 D39 0.99595 0.00000 0.00019 0.00011 0.00030 0.99626 D40 3.08661 0.00001 0.00022 0.00020 0.00043 3.08704 D41 0.89988 0.00000 0.00004 0.00022 0.00026 0.90014 D42 2.99881 0.00000 0.00008 0.00019 0.00028 2.99909 D43 -1.19372 0.00000 0.00011 0.00028 0.00040 -1.19332 D44 -3.01489 0.00000 0.00023 0.00041 0.00064 -3.01425 D45 -0.95170 0.00000 0.00019 0.00047 0.00066 -0.95104 D46 1.16439 0.00000 0.00017 0.00043 0.00060 1.16499 D47 1.07855 0.00000 0.00010 0.00044 0.00054 1.07909 D48 -3.14145 0.00000 0.00006 0.00050 0.00056 -3.14089 D49 -1.02536 0.00000 0.00004 0.00046 0.00050 -1.02486 D50 -0.95311 0.00000 0.00017 0.00039 0.00056 -0.95255 D51 1.11008 0.00000 0.00013 0.00046 0.00058 1.11066 D52 -3.05702 0.00000 0.00011 0.00041 0.00053 -3.05650 D53 1.37064 0.00000 -0.00023 0.00030 0.00007 1.37071 D54 -1.77671 0.00000 -0.00032 0.00015 -0.00017 -1.77688 D55 -2.80143 0.00000 -0.00014 0.00036 0.00022 -2.80121 D56 0.33441 0.00000 -0.00023 0.00021 -0.00002 0.33439 D57 -0.73002 0.00000 -0.00017 0.00043 0.00026 -0.72975 D58 2.40582 0.00000 -0.00026 0.00028 0.00002 2.40584 D59 3.14094 0.00000 -0.00010 -0.00013 -0.00023 3.14071 D60 0.00215 0.00000 -0.00006 -0.00021 -0.00027 0.00188 D61 0.00484 0.00000 -0.00001 0.00001 0.00000 0.00484 D62 -3.13394 0.00000 0.00003 -0.00006 -0.00004 -3.13398 D63 -3.13874 0.00000 0.00010 0.00013 0.00024 -3.13850 D64 -0.00114 0.00000 0.00011 0.00017 0.00028 -0.00086 D65 -0.00267 0.00000 0.00001 -0.00001 0.00000 -0.00267 D66 3.13493 0.00000 0.00002 0.00003 0.00005 3.13497 D67 -0.00363 0.00000 -0.00001 0.00000 -0.00001 -0.00364 D68 -3.14115 0.00000 0.00002 -0.00004 -0.00001 -3.14116 D69 3.13520 0.00000 -0.00004 0.00007 0.00003 3.13522 D70 -0.00232 0.00000 -0.00001 0.00003 0.00003 -0.00229 D71 0.00007 0.00000 0.00002 0.00000 0.00002 0.00009 D72 -3.13882 0.00000 0.00001 0.00000 0.00001 -3.13881 D73 3.13758 0.00000 -0.00001 0.00004 0.00002 3.13760 D74 -0.00131 0.00000 -0.00002 0.00003 0.00001 -0.00130 D75 0.00206 0.00000 -0.00001 -0.00001 -0.00002 0.00204 D76 -3.13800 0.00000 -0.00002 0.00000 -0.00002 -3.13801 D77 3.14094 0.00000 -0.00001 0.00000 -0.00001 3.14094 D78 0.00089 0.00000 -0.00001 0.00000 -0.00001 0.00088 D79 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00071 D80 -3.13836 0.00000 -0.00001 -0.00003 -0.00004 -3.13840 D81 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D82 0.00170 0.00000 -0.00001 -0.00003 -0.00004 0.00166 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-2.112987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002258 -0.288698 0.167449 2 6 0 1.247030 -0.395270 0.641478 3 6 0 2.101253 0.453566 1.577977 4 1 0 2.577792 1.244685 0.973400 5 6 0 3.278691 -0.437998 2.062997 6 1 0 3.787240 -0.898588 1.206060 7 1 0 4.020844 0.132127 2.627070 8 1 0 2.928560 -1.252808 2.708986 9 14 0 1.287812 1.334265 3.102206 10 6 0 -0.182019 0.343775 3.769158 11 1 0 -0.531176 0.763015 4.720123 12 1 0 -1.023397 0.348258 3.070247 13 1 0 0.086157 -0.704726 3.943921 14 6 0 0.787907 3.126267 2.712289 15 1 0 0.455362 3.621591 3.632516 16 1 0 1.640418 3.697673 2.325573 17 1 0 -0.019654 3.217187 1.979762 18 6 0 2.577818 1.469792 4.493869 19 6 0 3.578894 2.460287 4.467436 20 6 0 4.529432 2.569332 5.483516 21 6 0 4.500957 1.685866 6.564161 22 6 0 3.517780 0.697452 6.618283 23 6 0 2.572293 0.594426 5.595543 24 1 0 1.815349 -0.183426 5.664792 25 1 0 3.485144 0.006691 7.457412 26 1 0 5.238012 1.769205 7.358848 27 1 0 5.289483 3.345355 5.434207 28 1 0 3.622220 3.166684 3.640630 29 6 0 -1.011852 0.812288 0.316083 30 1 0 -1.294180 1.201979 -0.671730 31 1 0 -1.938498 0.446234 0.779781 32 1 0 -0.646286 1.651610 0.907137 33 1 0 -0.331109 -1.100453 -0.483456 34 1 0 1.768566 -1.300999 0.323737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340442 0.000000 3 C 2.639187 1.525532 0.000000 4 H 3.107649 2.137885 1.103844 0.000000 5 C 3.792100 2.479957 1.554506 2.123653 0.000000 6 H 3.976302 2.650424 2.192987 2.471946 1.097774 7 H 4.734151 3.451777 2.211051 2.460652 1.092708 8 H 3.997326 2.799553 2.208015 3.061498 1.097183 9 Si 3.593201 3.008012 1.939225 2.490760 2.860851 10 C 3.661235 3.517207 3.166490 4.030441 3.936835 11 H 4.702414 4.597715 4.110782 4.892404 4.797691 12 H 3.142400 3.406845 3.464304 4.262501 4.487840 13 H 3.800348 3.514189 3.316617 4.339637 3.715009 14 C 4.331578 4.110995 3.186672 3.125344 4.396541 15 H 5.244661 5.070327 4.119038 4.150336 5.187951 16 H 4.821519 4.443322 3.360878 2.953674 4.456081 17 H 3.946646 4.055285 3.506748 3.413247 4.924062 18 C 5.335447 4.482228 3.124462 3.527658 3.168600 19 C 6.234698 5.313167 3.815668 3.832515 3.777764 20 C 7.547524 6.558075 5.062189 5.089669 4.723170 21 C 8.068196 7.070880 5.669143 5.928728 5.124960 22 C 7.414609 6.486335 5.241251 5.748716 4.700748 23 C 6.072268 5.222890 4.047538 4.667663 3.747503 24 H 5.790990 5.059797 4.146030 4.962860 3.896037 25 H 8.086581 7.185241 6.056617 6.663207 5.416649 26 H 9.132996 8.107770 6.707357 6.937278 6.062732 27 H 8.303470 7.300956 5.779081 5.627156 5.451798 28 H 6.094219 5.227232 3.732143 3.449496 3.949768 29 C 1.501180 2.581981 3.378236 3.674858 4.798300 30 H 2.143689 3.276198 4.141289 4.207190 5.574891 31 H 2.159653 3.297704 4.117859 4.590413 5.444959 32 H 2.174099 2.800882 3.071532 3.250332 4.594335 33 H 1.091221 2.062349 3.546951 4.010462 4.466982 34 H 2.045726 1.092385 2.182269 2.749076 2.459731 6 7 8 9 10 6 H 0.000000 7 H 1.770936 0.000000 8 H 1.766802 1.765741 0.000000 9 Si 3.850733 3.023302 3.088629 0.000000 10 C 4.885484 4.360415 3.653593 1.893753 0.000000 11 H 5.810188 5.049730 4.480847 2.500540 1.096361 12 H 5.307735 5.068282 4.279239 2.512950 1.093807 13 H 4.607764 4.232751 3.147176 2.511960 1.096273 14 C 5.240629 4.407269 4.874291 1.900845 3.130494 15 H 6.117281 5.089199 5.543409 2.491197 3.342006 16 H 5.194976 4.297725 5.129676 2.512605 4.080912 17 H 5.659564 5.124668 5.404127 2.552399 3.388923 18 C 4.228666 2.712307 3.274352 1.902423 3.067544 19 C 4.686366 3.000432 4.159586 2.894967 4.371691 20 C 5.556433 3.789184 4.986940 4.207627 5.485426 21 C 5.991498 4.259730 5.096138 4.736355 5.616362 22 C 5.649080 4.062320 4.408322 4.212017 4.683067 23 C 4.792990 3.335244 3.445492 2.900687 3.314324 24 H 4.927484 3.767166 3.334608 3.024654 2.803721 25 H 6.323780 4.861575 4.944055 5.055546 5.211999 26 H 6.861389 5.152790 6.007275 5.823423 6.655409 27 H 6.176165 4.451325 5.843278 5.049365 6.459041 28 H 4.741392 3.224088 4.569578 3.016143 4.738942 29 C 5.172083 5.579543 5.051480 3.650122 3.582157 30 H 5.810277 6.346349 5.940266 4.574579 4.657779 31 H 5.896978 6.246991 5.504256 4.073246 3.468730 32 H 5.123380 5.200875 4.945890 2.942748 3.180744 33 H 4.456009 5.489455 4.565122 4.626632 4.493633 34 H 2.239526 3.525897 2.652795 3.859486 4.287306 11 12 13 14 15 11 H 0.000000 12 H 1.770987 0.000000 13 H 1.771398 1.761588 0.000000 14 C 3.369917 3.335610 4.084835 0.000000 15 H 3.213659 3.635600 4.353194 1.096699 0.000000 16 H 4.365994 4.343849 4.941244 1.096735 1.765855 17 H 3.714054 3.229151 4.387542 1.094083 1.766573 18 C 3.196337 4.031537 3.352514 3.020219 3.142768 19 C 4.453903 5.252988 4.742424 3.363581 3.435428 20 C 5.427274 6.449104 5.729965 4.689231 4.596901 21 C 5.438244 6.671965 5.663131 5.540615 5.358024 22 C 4.472287 5.773455 4.571034 5.348658 5.181100 23 C 3.228978 4.400762 3.255230 4.231715 4.183133 24 H 2.700801 3.882374 2.494645 4.552689 4.523037 25 H 4.918903 6.300066 4.940025 6.286735 6.072636 26 H 6.423303 7.721168 6.657602 6.575375 6.339608 27 H 6.407688 7.377219 6.760082 5.265076 5.166346 28 H 4.918702 5.463572 5.252004 2.982747 3.199374 29 C 4.430468 2.793005 4.082666 3.786217 4.587334 30 H 5.463236 3.847669 5.181225 4.414698 5.238507 31 H 4.196094 2.468450 3.928832 4.283743 4.894033 32 H 3.916850 2.553425 3.912908 2.736805 3.538664 33 H 5.530802 3.899593 4.464569 5.415731 6.313276 34 H 5.373749 4.249520 4.036308 5.125189 6.074901 16 17 18 19 20 16 H 0.000000 17 H 1.762467 0.000000 18 C 3.247103 4.015095 0.000000 19 C 3.142672 4.439703 1.408521 0.000000 20 C 4.426303 5.778425 2.448915 1.395648 0.000000 21 C 5.495060 6.617975 2.833948 2.417889 1.396108 22 C 5.563557 6.354399 2.448095 2.781630 2.411446 23 C 4.603394 5.164392 1.407118 2.401523 2.782660 24 H 5.122881 5.339556 2.164613 3.396023 3.869985 25 H 6.584993 7.252279 3.427315 3.868964 3.399108 26 H 6.480396 7.659913 3.921018 3.404487 2.158509 27 H 4.806601 6.335342 3.428571 2.155020 1.087346 28 H 2.436978 4.003034 2.167541 1.088339 2.139180 29 C 4.404320 3.088013 5.547246 6.405043 7.777879 30 H 4.881002 3.565935 6.461232 7.193137 8.583191 31 H 5.076413 3.577723 5.936265 6.935187 8.274466 32 H 3.380436 1.998556 4.826236 5.584069 6.969470 33 H 5.899116 4.980608 6.312035 7.244192 8.526249 34 H 5.386139 5.133630 5.071704 5.881735 7.016065 21 22 23 24 25 21 C 0.000000 22 C 1.395181 0.000000 23 C 2.418514 1.396623 0.000000 24 H 3.393466 2.140879 1.087572 0.000000 25 H 2.156247 1.087361 2.155292 2.457203 0.000000 26 H 1.087070 2.157844 3.405203 4.289198 2.487713 27 H 2.156959 3.398876 3.869983 4.957325 4.300660 28 H 3.392939 3.869681 3.397138 4.311062 4.957033 29 C 8.378108 7.761989 6.384846 6.131329 8.477650 30 H 9.283097 8.749503 7.389009 7.193055 9.505452 31 H 8.744274 7.995135 6.600058 6.192833 8.613934 32 H 7.648347 7.132114 5.784292 5.662357 7.917106 33 H 8.987844 8.275331 6.946696 6.576410 8.879580 34 H 7.438429 6.831901 5.659555 5.456925 7.452921 26 27 28 29 30 26 H 0.000000 27 H 2.488200 0.000000 28 H 4.288225 2.455323 0.000000 29 C 9.464514 8.504026 6.170123 0.000000 30 H 10.367327 9.231531 6.828434 1.098792 0.000000 31 H 9.825308 9.072613 6.819596 1.098947 1.758744 32 H 8.732890 7.654835 5.290329 1.089699 1.764867 33 H 10.037518 9.293815 7.130593 2.182028 2.502828 34 H 8.423538 7.752572 5.864982 3.492386 4.078758 31 32 33 34 31 H 0.000000 32 H 1.771712 0.000000 33 H 2.563534 3.099505 0.000000 34 H 4.123485 3.858726 2.258410 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133675 0.3366549 0.3223084 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.3851799736 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000095 0.000021 -0.000054 Rot= 1.000000 -0.000001 0.000009 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) = -796.927694107 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376400 0.002101119 -0.003162562 2 6 -0.002866789 -0.002898994 0.005236025 3 6 0.004377252 -0.001435482 -0.002697784 4 1 -0.002904078 0.002224620 0.000626354 5 6 0.000000809 -0.000001623 -0.000001420 6 1 -0.000003584 -0.000000274 -0.000001470 7 1 -0.000000946 0.000001638 -0.000002926 8 1 -0.000000314 0.000000063 -0.000000631 9 14 0.000000489 0.000001575 0.000002754 10 6 0.000001960 -0.000001088 0.000000339 11 1 0.000002430 0.000001348 0.000005889 12 1 -0.000000414 -0.000000806 0.000007136 13 1 0.000002980 0.000000868 0.000005464 14 6 -0.000003080 0.000005116 -0.000001914 15 1 0.000000290 -0.000001846 0.000000581 16 1 -0.000002840 -0.000002759 -0.000001727 17 1 -0.000001579 -0.000002118 0.000002060 18 6 0.000002677 0.000002209 -0.000002205 19 6 0.000003797 0.000001965 -0.000005700 20 6 0.000004901 0.000002532 -0.000006754 21 6 0.000005791 0.000005090 -0.000006779 22 6 0.000007317 0.000003857 -0.000003183 23 6 0.000004369 0.000000899 -0.000001739 24 1 0.000005768 0.000002810 0.000001900 25 1 0.000009029 0.000004797 -0.000002211 26 1 0.000007907 0.000005365 -0.000007491 27 1 0.000003123 0.000004025 -0.000009533 28 1 0.000000556 0.000001699 -0.000004670 29 6 -0.000003738 -0.000001900 0.000006573 30 1 -0.000007696 -0.000005416 0.000005402 31 1 -0.000004500 -0.000004676 0.000007821 32 1 -0.000005474 -0.000006773 0.000002787 33 1 -0.000006356 -0.000004424 0.000006000 34 1 -0.000006456 -0.000003415 0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005236025 RMS 0.001003059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876090 RMS 0.000346958 Search for a local minimum. Step number 8 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 7 8 DE= -3.81D-08 DEPred=-2.11D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.63D-03 DXMaxT set to 1.08D+00 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00088 0.00135 0.00171 0.00300 Eigenvalues --- 0.00404 0.01162 0.01311 0.01892 0.01977 Eigenvalues --- 0.02057 0.02138 0.02168 0.02259 0.02284 Eigenvalues --- 0.02387 0.02406 0.02507 0.02845 0.03001 Eigenvalues --- 0.03061 0.03483 0.04087 0.04502 0.04731 Eigenvalues --- 0.05011 0.05229 0.05323 0.05388 0.05716 Eigenvalues --- 0.06806 0.06934 0.08429 0.10328 0.11789 Eigenvalues --- 0.12158 0.12729 0.13222 0.13512 0.13668 Eigenvalues --- 0.14042 0.14326 0.14383 0.14754 0.15030 Eigenvalues --- 0.15317 0.15618 0.15938 0.15970 0.16043 Eigenvalues --- 0.16218 0.16374 0.16467 0.16726 0.17105 Eigenvalues --- 0.17411 0.18643 0.19715 0.19927 0.20037 Eigenvalues --- 0.21853 0.21952 0.22542 0.23563 0.27606 Eigenvalues --- 0.31230 0.32607 0.33552 0.33707 0.33769 Eigenvalues --- 0.33887 0.33989 0.34024 0.34051 0.34141 Eigenvalues --- 0.34257 0.34402 0.34569 0.34572 0.34774 Eigenvalues --- 0.34816 0.34967 0.35125 0.35129 0.35153 Eigenvalues --- 0.35159 0.35288 0.35565 0.41538 0.41649 Eigenvalues --- 0.45503 0.45775 0.46703 0.47488 0.61082 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.69938272D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95022 0.13118 -0.16183 0.05947 0.02096 Iteration 1 RMS(Cart)= 0.00033743 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53307 0.00000 0.00000 0.00000 0.00000 2.53307 R2 2.83682 0.00000 -0.00001 0.00000 -0.00001 2.83681 R3 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R4 2.88284 0.00000 0.00002 -0.00001 0.00001 2.88284 R5 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R6 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 R7 2.93759 0.00000 0.00000 0.00000 0.00000 2.93759 R8 3.66460 0.00000 -0.00001 0.00001 0.00000 3.66461 R9 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 R10 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R11 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 R12 3.57867 0.00000 -0.00001 0.00000 0.00000 3.57867 R13 3.59208 0.00000 0.00000 0.00000 0.00000 3.59208 R14 3.59506 0.00000 0.00001 0.00000 0.00001 3.59507 R15 2.07182 0.00000 0.00000 0.00000 0.00001 2.07183 R16 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R17 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R18 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246 R19 2.07253 0.00000 0.00000 0.00000 -0.00001 2.07252 R20 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R21 2.66172 0.00000 0.00000 0.00000 0.00000 2.66172 R22 2.65907 0.00000 0.00000 0.00000 0.00000 2.65907 R23 2.63739 0.00000 0.00000 0.00000 0.00000 2.63739 R24 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R25 2.63826 0.00000 0.00000 0.00000 0.00000 2.63826 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05426 R29 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R32 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R34 2.05923 0.00000 -0.00001 0.00000 -0.00001 2.05922 A1 2.27851 0.00000 0.00001 0.00001 0.00002 2.27853 A2 2.01824 0.00000 0.00000 0.00000 -0.00001 2.01824 A3 1.98446 0.00000 0.00000 0.00000 -0.00001 1.98445 A4 2.33884 0.00002 0.00000 0.00003 0.00003 2.33886 A5 1.99108 0.00004 -0.00001 0.00000 -0.00002 1.99106 A6 1.95257 -0.00002 0.00001 -0.00002 -0.00001 1.95256 A7 1.87999 0.00003 -0.00001 0.00000 -0.00002 1.87997 A8 1.87186 0.00037 0.00000 0.00001 0.00000 1.87187 A9 2.09477 -0.00028 0.00003 0.00001 0.00004 2.09482 A10 1.82859 0.00103 0.00001 0.00001 0.00002 1.82861 A11 1.86094 -0.00088 -0.00003 -0.00003 -0.00006 1.86088 A12 1.91023 -0.00007 0.00000 0.00001 0.00001 1.91024 A13 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A14 1.95655 0.00000 0.00001 -0.00001 0.00000 1.95655 A15 1.94757 0.00000 -0.00001 0.00000 -0.00001 1.94755 A16 1.88309 0.00000 0.00000 0.00001 0.00000 1.88309 A17 1.87114 0.00000 0.00000 0.00001 0.00000 1.87114 A18 1.87579 0.00000 0.00001 0.00000 0.00001 1.87579 A19 1.94427 0.00000 0.00000 0.00001 0.00002 1.94428 A20 1.95760 0.00000 0.00001 -0.00002 -0.00001 1.95759 A21 1.89958 0.00000 -0.00002 0.00000 -0.00002 1.89956 A22 1.94036 0.00000 0.00002 0.00000 0.00001 1.94037 A23 1.88170 0.00000 0.00001 -0.00001 0.00001 1.88171 A24 1.83509 0.00000 -0.00002 0.00002 0.00000 1.83509 A25 1.93120 0.00000 0.00001 -0.00001 0.00000 1.93120 A26 1.94964 0.00000 0.00002 0.00001 0.00003 1.94967 A27 1.94606 0.00000 -0.00002 0.00000 -0.00002 1.94604 A28 1.88356 0.00000 -0.00001 -0.00001 -0.00001 1.88355 A29 1.88111 0.00000 0.00000 -0.00001 -0.00001 1.88111 A30 1.86916 0.00000 0.00000 0.00001 0.00001 1.86917 A31 1.91072 0.00000 -0.00002 0.00000 -0.00002 1.91070 A32 1.93807 0.00000 -0.00002 -0.00001 -0.00004 1.93804 A33 1.99303 0.00000 0.00001 0.00000 0.00002 1.99305 A34 1.87157 0.00000 0.00001 0.00000 0.00001 1.87157 A35 1.87596 0.00000 0.00002 0.00000 0.00002 1.87599 A36 1.86959 0.00000 0.00000 0.00001 0.00001 1.86960 A37 2.11566 0.00000 -0.00001 0.00000 -0.00001 2.11565 A38 2.12439 0.00000 0.00001 0.00000 0.00001 2.12440 A39 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 A40 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A41 2.09322 0.00000 0.00000 0.00001 0.00000 2.09322 A42 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06605 A43 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A44 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A45 2.09553 0.00000 0.00000 0.00000 0.00001 2.09554 A46 2.08600 0.00000 0.00000 0.00000 0.00000 2.08600 A47 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A48 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A49 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A50 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A51 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A52 2.12326 0.00000 0.00000 0.00000 0.00000 2.12326 A53 2.09153 0.00000 0.00000 0.00001 0.00001 2.09154 A54 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A55 1.92186 0.00000 0.00001 0.00000 0.00001 1.92188 A56 1.94397 0.00000 -0.00002 0.00000 -0.00003 1.94394 A57 1.97467 0.00000 0.00000 0.00001 0.00000 1.97468 A58 1.85543 0.00000 0.00001 0.00000 0.00000 1.85543 A59 1.87617 0.00000 0.00001 0.00001 0.00001 1.87618 A60 1.88659 0.00000 0.00000 0.00000 0.00000 1.88659 D1 0.09799 -0.00074 -0.00004 -0.00007 -0.00011 0.09788 D2 -3.08802 0.00074 -0.00010 0.00000 -0.00010 -3.08812 D3 -3.11626 -0.00074 0.00001 -0.00005 -0.00004 -3.11630 D4 -0.01908 0.00074 -0.00005 0.00003 -0.00003 -0.01911 D5 2.10294 0.00000 -0.00010 0.00004 -0.00006 2.10287 D6 -2.12634 0.00000 -0.00010 0.00003 -0.00007 -2.12641 D7 0.00309 0.00000 -0.00012 0.00003 -0.00009 0.00300 D8 -0.96712 0.00000 -0.00015 0.00002 -0.00014 -0.96725 D9 1.08679 0.00000 -0.00015 0.00001 -0.00014 1.08665 D10 -3.06696 0.00000 -0.00017 0.00001 -0.00016 -3.06713 D11 -1.48353 0.00288 0.00000 0.00000 0.00000 -1.48353 D12 2.83968 0.00150 0.00000 -0.00001 -0.00002 2.83966 D13 0.64760 0.00149 -0.00003 -0.00004 -0.00007 0.64753 D14 1.70176 0.00142 0.00006 -0.00007 -0.00001 1.70175 D15 -0.25821 0.00005 0.00006 -0.00009 -0.00003 -0.25824 D16 -2.45030 0.00003 0.00003 -0.00012 -0.00009 -2.45038 D17 0.90015 0.00027 -0.00002 0.00003 0.00001 0.90016 D18 2.99968 0.00027 -0.00001 0.00003 0.00002 2.99970 D19 -1.17841 0.00027 -0.00001 0.00002 0.00001 -1.17840 D20 -1.09461 -0.00040 0.00000 0.00002 0.00002 -1.09459 D21 1.00492 -0.00040 0.00000 0.00002 0.00003 1.00494 D22 3.11001 -0.00040 0.00001 0.00002 0.00003 3.11003 D23 -3.08443 0.00013 0.00003 0.00005 0.00008 -3.08436 D24 -0.98490 0.00013 0.00003 0.00005 0.00008 -0.98482 D25 1.12018 0.00013 0.00003 0.00005 0.00008 1.12027 D26 0.53872 0.00038 0.00005 0.00000 0.00005 0.53876 D27 -1.64898 0.00038 0.00002 0.00001 0.00003 -1.64895 D28 2.61115 0.00038 0.00005 0.00000 0.00005 2.61120 D29 2.67913 -0.00055 0.00002 -0.00003 0.00000 2.67912 D30 0.49143 -0.00055 0.00000 -0.00002 -0.00002 0.49141 D31 -1.53162 -0.00055 0.00003 -0.00003 0.00000 -1.53162 D32 -1.63524 0.00016 0.00002 -0.00003 -0.00001 -1.63525 D33 2.46024 0.00016 0.00000 -0.00002 -0.00002 2.46022 D34 0.43719 0.00016 0.00003 -0.00003 0.00000 0.43719 D35 2.98324 0.00000 0.00004 0.00002 0.00006 2.98329 D36 -1.20100 0.00000 0.00005 0.00001 0.00006 -1.20095 D37 0.88977 0.00000 0.00005 0.00003 0.00008 0.88985 D38 -1.10269 0.00000 0.00006 0.00000 0.00006 -1.10263 D39 0.99626 0.00000 0.00007 -0.00001 0.00006 0.99632 D40 3.08704 0.00000 0.00007 0.00002 0.00008 3.08712 D41 0.90014 0.00000 0.00005 0.00002 0.00007 0.90021 D42 2.99909 0.00000 0.00006 0.00001 0.00007 2.99916 D43 -1.19332 0.00000 0.00006 0.00003 0.00009 -1.19323 D44 -3.01425 0.00000 -0.00024 -0.00024 -0.00048 -3.01473 D45 -0.95104 0.00000 -0.00025 -0.00026 -0.00050 -0.95155 D46 1.16499 0.00000 -0.00026 -0.00025 -0.00051 1.16448 D47 1.07909 0.00000 -0.00025 -0.00025 -0.00050 1.07859 D48 -3.14089 0.00000 -0.00027 -0.00026 -0.00052 -3.14141 D49 -1.02486 0.00000 -0.00028 -0.00025 -0.00053 -1.02539 D50 -0.95255 0.00000 -0.00027 -0.00024 -0.00051 -0.95306 D51 1.11066 0.00000 -0.00028 -0.00026 -0.00054 1.11012 D52 -3.05650 0.00000 -0.00029 -0.00025 -0.00054 -3.05704 D53 1.37071 0.00000 -0.00039 -0.00007 -0.00046 1.37025 D54 -1.77688 0.00000 -0.00041 -0.00003 -0.00044 -1.77732 D55 -2.80121 0.00000 -0.00040 -0.00005 -0.00045 -2.80166 D56 0.33439 0.00000 -0.00041 -0.00001 -0.00043 0.33396 D57 -0.72975 0.00000 -0.00038 -0.00005 -0.00043 -0.73019 D58 2.40584 0.00000 -0.00040 -0.00001 -0.00041 2.40543 D59 3.14071 0.00000 -0.00002 0.00003 0.00001 3.14071 D60 0.00188 0.00000 -0.00003 0.00002 0.00000 0.00188 D61 0.00484 0.00000 -0.00001 -0.00001 -0.00002 0.00483 D62 -3.13398 0.00000 -0.00001 -0.00001 -0.00003 -3.13401 D63 -3.13850 0.00000 0.00002 -0.00003 -0.00001 -3.13851 D64 -0.00086 0.00000 0.00003 -0.00004 -0.00001 -0.00087 D65 -0.00267 0.00000 0.00001 0.00001 0.00002 -0.00265 D66 3.13497 0.00000 0.00001 0.00000 0.00001 3.13498 D67 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D68 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14115 D69 3.13522 0.00000 0.00001 0.00000 0.00001 3.13524 D70 -0.00229 0.00000 0.00001 0.00002 0.00002 -0.00227 D71 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D72 -3.13881 0.00000 0.00000 0.00001 0.00001 -3.13880 D73 3.13760 0.00000 0.00001 0.00000 0.00000 3.13760 D74 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D75 0.00204 0.00000 0.00000 -0.00001 -0.00001 0.00203 D76 -3.13801 0.00000 -0.00001 0.00000 -0.00001 -3.13803 D77 3.14094 0.00000 0.00000 -0.00001 -0.00001 3.14093 D78 0.00088 0.00000 -0.00001 0.00000 0.00000 0.00088 D79 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D80 -3.13840 0.00000 -0.00001 0.00001 0.00000 -3.13839 D81 3.13935 0.00000 0.00001 -0.00001 0.00000 3.13935 D82 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.436390D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5012 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5255 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1038 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5545 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9392 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8938 -DE/DX = 0.0 ! ! R13 R(9,14) 1.9008 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9024 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0938 -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) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0941 -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) 1.3956 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0883 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3961 -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) 1.3966 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -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) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,29) 130.5488 -DE/DX = 0.0 ! ! A2 A(2,1,33) 115.6368 -DE/DX = 0.0 ! ! A3 A(29,1,33) 113.7012 -DE/DX = 0.0 ! ! A4 A(1,2,3) 134.0054 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.0805 -DE/DX = 0.0 ! ! A6 A(3,2,34) 111.8741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.7157 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.2498 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 120.0217 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 104.7704 -DE/DX = 0.001 ! ! A11 A(4,3,9) 106.6242 -DE/DX = -0.0009 ! ! A12 A(5,3,9) 109.448 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.3628 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.1022 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.5874 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8929 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2084 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.4746 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.3984 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.1623 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.838 -DE/DX = 0.0 ! ! A22 A(10,9,14) 111.1742 -DE/DX = 0.0 ! ! A23 A(10,9,18) 107.8137 -DE/DX = 0.0 ! ! A24 A(14,9,18) 105.1428 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.6498 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.7063 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.501 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.9203 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7798 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.0948 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.4761 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.0434 -DE/DX = 0.0 ! ! A33 A(9,14,17) 114.1924 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2329 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4848 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.1198 -DE/DX = 0.0 ! ! A37 A(9,18,19) 121.2185 -DE/DX = 0.0 ! ! A38 A(9,18,23) 121.7187 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.062 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.691 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.9326 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.3762 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.0129 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9217 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.065 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5189 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2324 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2485 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0608 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0753 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8638 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6538 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8361 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5097 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.1147 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3811 -DE/DX = 0.0 ! ! A57 A(1,29,32) 113.1404 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3083 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.4966 -DE/DX = 0.0 ! ! A60 A(31,29,32) 108.0937 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 5.6146 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) -176.9304 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) -178.5484 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) -1.0933 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 120.4895 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.8303 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.1772 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -55.4118 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 62.2685 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.724 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -84.9998 -DE/DX = 0.0029 ! ! D12 D(1,2,3,5) 162.7017 -DE/DX = 0.0015 ! ! D13 D(1,2,3,9) 37.1046 -DE/DX = 0.0015 ! ! D14 D(34,2,3,4) 97.5039 -DE/DX = 0.0014 ! ! D15 D(34,2,3,5) -14.7946 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -140.3916 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 51.5749 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 171.8691 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -67.5182 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -62.7167 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 57.5775 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) 178.1902 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -176.7251 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.4308 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.1819 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 30.8661 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -94.4798 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) 149.6078 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) 153.5027 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 28.1567 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -87.7556 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -93.6926 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 140.9614 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 25.0491 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) 170.9268 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -68.8125 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 50.9803 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -63.1793 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.0814 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 176.8742 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 51.5743 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 171.835 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -68.3722 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -172.7038 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -54.4908 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.7488 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.8273 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.9596 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.72 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -54.5769 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.6361 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -175.1243 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 78.5359 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -101.8078 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -160.4973 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 19.159 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -41.8118 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 137.8445 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.9492 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1077 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.2775 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.564 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.8228 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0492 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1528 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.6208 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.2088 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9752 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6351 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1313 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0051 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8404 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.7712 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0744 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.1169 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.7949 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9624 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0506 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0405 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.817 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8716 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01167341 RMS(Int)= 0.00513548 Iteration 2 RMS(Cart)= 0.00011660 RMS(Int)= 0.00513531 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00513531 Iteration 1 RMS(Cart)= 0.00706590 RMS(Int)= 0.00312965 Iteration 2 RMS(Cart)= 0.00428872 RMS(Int)= 0.00348212 Iteration 3 RMS(Cart)= 0.00260703 RMS(Int)= 0.00397897 Iteration 4 RMS(Cart)= 0.00158624 RMS(Int)= 0.00435206 Iteration 5 RMS(Cart)= 0.00096568 RMS(Int)= 0.00459890 Iteration 6 RMS(Cart)= 0.00058809 RMS(Int)= 0.00475534 Iteration 7 RMS(Cart)= 0.00035821 RMS(Int)= 0.00485267 Iteration 8 RMS(Cart)= 0.00021822 RMS(Int)= 0.00491267 Iteration 9 RMS(Cart)= 0.00013295 RMS(Int)= 0.00494948 Iteration 10 RMS(Cart)= 0.00008100 RMS(Int)= 0.00497200 Iteration 11 RMS(Cart)= 0.00004935 RMS(Int)= 0.00498575 Iteration 12 RMS(Cart)= 0.00003007 RMS(Int)= 0.00499415 Iteration 13 RMS(Cart)= 0.00001832 RMS(Int)= 0.00499927 Iteration 14 RMS(Cart)= 0.00001116 RMS(Int)= 0.00500239 Iteration 15 RMS(Cart)= 0.00000680 RMS(Int)= 0.00500429 Iteration 16 RMS(Cart)= 0.00000414 RMS(Int)= 0.00500545 Iteration 17 RMS(Cart)= 0.00000253 RMS(Int)= 0.00500615 Iteration 18 RMS(Cart)= 0.00000154 RMS(Int)= 0.00500658 Iteration 19 RMS(Cart)= 0.00000094 RMS(Int)= 0.00500685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007184 -0.271672 0.157326 2 6 0 1.228924 -0.408881 0.657480 3 6 0 2.095718 0.434146 1.587670 4 1 0 2.539898 1.247971 0.988496 5 6 0 3.276250 -0.452496 2.074189 6 1 0 3.787777 -0.910994 1.217903 7 1 0 4.015319 0.120727 2.639169 8 1 0 2.928693 -1.268735 2.719764 9 14 0 1.283387 1.315606 3.112054 10 6 0 -0.176835 0.318162 3.789679 11 1 0 -0.524468 0.738973 4.740513 12 1 0 -1.021386 0.314213 3.094598 13 1 0 0.099089 -0.727816 3.967494 14 6 0 0.769919 3.102701 2.717230 15 1 0 0.437818 3.599370 3.636891 16 1 0 1.617038 3.678244 2.324839 17 1 0 -0.041186 3.185384 1.987645 18 6 0 2.578803 1.465235 4.497250 19 6 0 3.573518 2.461855 4.461986 20 6 0 4.527948 2.581256 5.473246 21 6 0 4.509912 1.702324 6.557813 22 6 0 3.533222 0.708008 6.620666 23 6 0 2.583771 0.594627 5.602696 24 1 0 1.832054 -0.187649 5.678748 25 1 0 3.508732 0.020697 7.462905 26 1 0 5.250020 1.793724 7.348771 27 1 0 5.282878 3.361808 5.417129 28 1 0 3.608677 3.164913 3.631947 29 6 0 -0.989855 0.856661 0.279604 30 1 0 -1.241387 1.248314 -0.715773 31 1 0 -1.935304 0.517944 0.725933 32 1 0 -0.614157 1.689201 0.873890 33 1 0 -0.344303 -1.078033 -0.496055 34 1 0 1.741285 -1.319145 0.337765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340501 0.000000 3 C 2.639367 1.525542 0.000000 4 H 3.080224 2.138547 1.103909 0.000000 5 C 3.806310 2.490082 1.554507 2.147681 0.000000 6 H 3.991903 2.667193 2.192987 2.504189 1.097772 7 H 4.742789 3.459996 2.211052 2.484405 1.092708 8 H 4.022387 2.807415 2.208006 3.079328 1.097183 9 Si 3.593806 3.000293 1.939227 2.468378 2.859170 10 C 3.683840 3.509334 3.166511 4.011459 3.931999 11 H 4.721715 4.589456 4.110804 4.871042 4.793156 12 H 3.162188 3.395041 3.464326 4.241499 4.483163 13 H 3.838846 3.512042 3.316662 4.328477 3.708741 14 C 4.306203 4.096884 3.186664 3.092146 4.397115 15 H 5.224018 5.056561 4.119051 4.118472 5.188097 16 H 4.789368 4.431174 3.361060 2.922962 4.458568 17 H 3.911836 4.037482 3.506515 3.378441 4.924129 18 C 5.342201 4.480884 3.124447 3.515689 3.167863 19 C 6.230866 5.311545 3.815388 3.821913 3.779337 20 C 7.547558 6.558665 5.061969 5.083599 4.724828 21 C 8.078802 7.073613 5.669121 5.924920 5.125237 22 C 7.434313 6.489747 5.241419 5.744527 4.699283 23 C 6.092255 5.224730 4.047763 4.660432 3.745178 24 H 5.820305 5.062197 4.146452 4.955856 3.892133 25 H 8.112868 7.189984 6.056891 6.660541 5.414446 26 H 9.144449 8.111354 6.707337 6.935107 6.063209 27 H 8.297738 7.301157 5.778750 5.621836 5.454423 28 H 6.079272 5.223282 3.731648 3.435809 3.952565 29 C 1.501243 2.582125 3.377916 3.621437 4.809790 30 H 2.143809 3.276363 4.135818 4.147608 5.575454 31 H 2.159735 3.297883 4.122954 4.541950 5.469904 32 H 2.174144 2.801023 3.070516 3.186829 4.600310 33 H 1.091226 2.062390 3.547154 3.991592 4.483955 34 H 2.046192 1.092388 2.182182 2.766102 2.474341 6 7 8 9 10 6 H 0.000000 7 H 1.770938 0.000000 8 H 1.766803 1.765746 0.000000 9 Si 3.849354 3.019074 3.088647 0.000000 10 C 4.882930 4.351644 3.647911 1.893758 0.000000 11 H 5.807463 5.040589 4.476453 2.500545 1.096364 12 H 5.305767 5.060953 4.271925 2.512981 1.093810 13 H 4.604370 4.221532 3.139440 2.511954 1.096276 14 C 5.240724 4.408047 4.875424 1.900853 3.130518 15 H 6.116952 5.088705 5.544729 2.491188 3.341776 16 H 5.196010 4.301916 5.133128 2.512585 4.080917 17 H 5.659839 5.125607 5.403273 2.552423 3.389203 18 C 4.226369 2.706242 3.279706 1.902434 3.067567 19 C 4.684665 2.999788 4.167546 2.894979 4.371791 20 C 5.554422 3.788005 4.996170 4.207644 5.485524 21 C 5.988785 4.254626 5.104710 4.736377 5.616410 22 C 5.645867 4.053349 4.414749 4.212041 4.683053 23 C 4.789878 3.325117 3.449983 2.900708 3.314273 24 H 4.924146 3.755101 3.335708 3.024686 2.803579 25 H 6.320282 4.851295 4.949390 5.055576 5.211955 26 H 6.858658 5.148180 6.016222 5.823448 6.655462 27 H 6.174598 4.452906 5.853195 5.049380 6.459167 28 H 4.740538 3.227697 4.577302 3.016156 4.739089 29 C 5.179844 5.582196 5.081998 3.660743 3.643022 30 H 5.804671 6.337196 5.960538 4.585987 4.722029 31 H 5.919253 6.263240 5.552121 4.085317 3.538173 32 H 5.124098 5.196957 4.970756 2.957976 3.251588 33 H 4.476566 5.502087 4.592425 4.625726 4.510535 34 H 2.264810 3.541317 2.662029 3.853345 4.275005 11 12 13 14 15 11 H 0.000000 12 H 1.770984 0.000000 13 H 1.771398 1.761599 0.000000 14 C 3.369914 3.335693 4.084854 0.000000 15 H 3.213385 3.635328 4.352995 1.096698 0.000000 16 H 4.365872 4.344020 4.941239 1.096736 1.765860 17 H 3.714401 3.229515 4.387780 1.094086 1.766590 18 C 3.196392 4.031580 3.352476 3.020235 3.143018 19 C 4.454143 5.253119 4.742381 3.363781 3.436181 20 C 5.427506 6.449229 5.729925 4.689383 4.597600 21 C 5.438346 6.672028 5.663099 5.540639 5.358407 22 C 4.472223 5.773446 4.571016 5.348570 5.181159 23 C 3.228831 4.400721 3.255209 4.231596 4.183059 24 H 2.700390 3.882243 2.494662 4.552484 4.522674 25 H 4.918744 6.300017 4.940024 6.286594 6.072544 26 H 6.423413 7.721235 6.657574 6.575401 6.340009 27 H 6.407990 7.377379 6.760040 5.265300 5.167233 28 H 4.919044 5.463764 5.251965 2.983140 3.200488 29 C 4.486663 2.866956 4.158954 3.752802 4.564217 30 H 5.526704 3.929361 5.256896 4.389717 5.224259 31 H 4.261005 2.547024 4.024722 4.238451 4.858042 32 H 3.982681 2.643477 3.990122 2.703988 3.519882 33 H 5.545775 3.910189 4.499169 5.389363 6.290553 34 H 5.362246 4.230879 4.027582 5.114501 6.064243 16 17 18 19 20 16 H 0.000000 17 H 1.762475 0.000000 18 C 3.246809 4.015143 0.000000 19 C 3.142422 4.439814 1.408529 0.000000 20 C 4.425974 5.778527 2.448926 1.395650 0.000000 21 C 5.494638 6.618036 2.833958 2.417894 1.396114 22 C 5.563110 6.354422 2.448103 2.781637 2.411454 23 C 4.603000 5.164400 1.407123 2.401532 2.782674 24 H 5.122505 5.339534 2.164624 3.396038 3.870002 25 H 6.584518 7.252285 3.427327 3.868974 3.399119 26 H 6.479959 7.659978 3.921031 3.404495 2.158516 27 H 4.806326 6.335468 3.428584 2.155023 1.087349 28 H 2.436938 4.003205 2.167555 1.088344 2.139181 29 C 4.352035 3.039791 5.558257 6.394790 7.771377 30 H 4.829128 3.535703 6.466569 7.173924 8.565391 31 H 5.016286 3.506400 5.957965 6.934263 8.280572 32 H 3.322616 1.951233 4.834655 5.568487 6.956370 33 H 5.867408 4.943417 6.320274 7.243087 8.530052 34 H 5.379386 5.117626 5.074990 5.887465 7.025083 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418524 1.396630 0.000000 24 H 3.393476 2.140884 1.087575 0.000000 25 H 2.156252 1.087365 2.155302 2.457209 0.000000 26 H 1.087074 2.157849 3.405216 4.289209 2.487717 27 H 2.156971 3.398890 3.870000 4.957345 4.300676 28 H 3.392946 3.869692 3.397154 4.311085 4.957047 29 C 8.389189 7.790340 6.416757 6.180979 8.516803 30 H 9.283783 8.769958 7.414998 7.238641 9.537371 31 H 8.772365 8.042934 6.649116 6.262685 8.675919 32 H 7.652662 7.154643 5.812610 5.709043 7.949669 33 H 9.002824 8.298968 6.968944 6.607383 8.910563 34 H 7.448729 6.840705 5.664963 5.460277 7.462350 26 27 28 29 30 26 H 0.000000 27 H 2.488214 0.000000 28 H 4.288234 2.455319 0.000000 29 C 9.475614 8.486289 6.141069 0.000000 30 H 10.366905 9.200293 6.789635 1.098834 0.000000 31 H 9.854872 9.066258 6.796108 1.099005 1.758829 32 H 8.736337 7.629787 5.255181 1.089701 1.764888 33 H 10.054091 9.292099 7.118219 2.182069 2.502983 34 H 8.435366 7.762354 5.869034 3.492369 4.074079 31 32 33 34 31 H 0.000000 32 H 1.771769 0.000000 33 H 2.563529 3.099541 0.000000 34 H 4.128302 3.858197 2.258997 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2161905 0.3360913 0.3218721 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.1991906937 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.003217 -0.007580 0.005553 Rot= 1.000000 0.000162 -0.000305 -0.000214 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) = -796.928102513 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 0.001386285 0.001828190 -0.002861776 2 6 -0.000743996 -0.002138685 0.003297504 3 6 0.001030615 0.000249503 -0.000658338 4 1 -0.000332029 0.000071716 0.000236837 5 6 -0.000077364 0.001249425 -0.002178508 6 1 0.000084572 -0.000166358 -0.000043596 7 1 -0.000033867 -0.000023422 -0.000111412 8 1 -0.000326698 0.000246759 -0.000121507 9 14 -0.000466229 -0.000677542 0.000727446 10 6 -0.000006916 0.000226530 0.000090905 11 1 -0.000095029 -0.000035829 -0.000002765 12 1 -0.000107876 0.000020336 -0.000284633 13 1 0.000016764 -0.000002920 -0.000021220 14 6 0.000061983 0.000127497 0.000013912 15 1 0.000039927 -0.000021140 0.000015209 16 1 0.000032990 0.000058579 0.000019568 17 1 0.000177557 0.000231334 0.000412537 18 6 0.000013720 0.000121153 0.000091047 19 6 0.000000122 -0.000011184 0.000019550 20 6 0.000020690 0.000000474 -0.000010074 21 6 0.000013336 0.000013297 -0.000014938 22 6 0.000006221 -0.000009388 -0.000016476 23 6 0.000019643 0.000004073 0.000009587 24 1 -0.000004277 0.000013896 -0.000014146 25 1 0.000007280 0.000006801 -0.000002192 26 1 0.000005456 0.000006720 -0.000007738 27 1 0.000004287 0.000002600 -0.000006764 28 1 -0.000017399 -0.000002598 -0.000008853 29 6 -0.000139515 -0.000213978 0.000456268 30 1 0.000025117 -0.000073893 0.000014267 31 1 -0.000017218 0.000049197 0.000081588 32 1 -0.000138927 -0.000373247 -0.000235720 33 1 0.000033833 -0.000015416 0.000037857 34 1 -0.000473058 -0.000762479 0.001076573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297504 RMS 0.000640767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854573 RMS 0.000377258 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 --- 0.00021 0.00088 0.00135 0.00171 0.00300 Eigenvalues --- 0.00404 0.01162 0.01311 0.01892 0.01977 Eigenvalues --- 0.02057 0.02138 0.02168 0.02256 0.02284 Eigenvalues --- 0.02387 0.02406 0.02507 0.02841 0.03001 Eigenvalues --- 0.03062 0.03481 0.04090 0.04510 0.04729 Eigenvalues --- 0.05011 0.05230 0.05322 0.05389 0.05702 Eigenvalues --- 0.06805 0.06933 0.08429 0.10332 0.11790 Eigenvalues --- 0.12160 0.12738 0.13225 0.13515 0.13664 Eigenvalues --- 0.14042 0.14322 0.14384 0.14754 0.15024 Eigenvalues --- 0.15313 0.15615 0.15939 0.15970 0.16043 Eigenvalues --- 0.16219 0.16370 0.16473 0.16724 0.17103 Eigenvalues --- 0.17412 0.18643 0.19717 0.19926 0.20037 Eigenvalues --- 0.21854 0.21952 0.22546 0.23572 0.27606 Eigenvalues --- 0.31218 0.32607 0.33552 0.33707 0.33769 Eigenvalues --- 0.33887 0.33989 0.34024 0.34051 0.34140 Eigenvalues --- 0.34257 0.34402 0.34570 0.34572 0.34775 Eigenvalues --- 0.34817 0.34966 0.35125 0.35129 0.35153 Eigenvalues --- 0.35159 0.35288 0.35564 0.41538 0.41649 Eigenvalues --- 0.45503 0.45775 0.46703 0.47483 0.61079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.67796554D-04 EMin= 2.06969873D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08641371 RMS(Int)= 0.00368464 Iteration 2 RMS(Cart)= 0.00524865 RMS(Int)= 0.00010962 Iteration 3 RMS(Cart)= 0.00002493 RMS(Int)= 0.00010879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010879 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000810 Iteration 4 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000886 Iteration 5 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000936 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000968 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53318 -0.00002 0.00000 -0.00027 -0.00027 2.53291 R2 2.83694 -0.00027 0.00000 -0.00073 -0.00073 2.83621 R3 2.06212 -0.00002 0.00000 -0.00019 -0.00019 2.06193 R4 2.88286 -0.00018 0.00000 0.00067 0.00067 2.88353 R5 2.06431 0.00010 0.00000 -0.00093 -0.00093 2.06338 R6 2.08609 -0.00021 0.00000 -0.00148 -0.00148 2.08460 R7 2.93759 -0.00178 0.00000 0.00113 0.00113 2.93873 R8 3.66461 0.00099 0.00000 0.00499 0.00499 3.66959 R9 2.07449 0.00014 0.00000 -0.00010 -0.00010 2.07439 R10 2.06492 -0.00009 0.00000 0.00021 0.00021 2.06513 R11 2.07337 -0.00015 0.00000 -0.00007 -0.00007 2.07331 R12 3.57868 -0.00004 0.00000 -0.00205 -0.00205 3.57663 R13 3.59209 0.00019 0.00000 -0.00016 -0.00016 3.59193 R14 3.59508 0.00008 0.00000 -0.00079 -0.00079 3.59429 R15 2.07183 0.00001 0.00000 -0.00006 -0.00006 2.07177 R16 2.06700 0.00027 0.00000 0.00028 0.00028 2.06728 R17 2.07166 0.00000 0.00000 -0.00036 -0.00036 2.07130 R18 2.07246 -0.00001 0.00000 -0.00011 -0.00011 2.07235 R19 2.07253 0.00005 0.00000 -0.00018 -0.00018 2.07235 R20 2.06752 -0.00039 0.00000 0.00026 0.00026 2.06778 R21 2.66173 -0.00002 0.00000 -0.00029 -0.00029 2.66144 R22 2.65908 -0.00002 0.00000 0.00050 0.00050 2.65957 R23 2.63740 0.00001 0.00000 0.00018 0.00018 2.63758 R24 2.05667 0.00000 0.00000 -0.00013 -0.00013 2.05654 R25 2.63827 0.00000 0.00000 -0.00024 -0.00024 2.63803 R26 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R27 2.63652 0.00001 0.00000 0.00032 0.00032 2.63683 R28 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63925 -0.00001 0.00000 -0.00030 -0.00030 2.63895 R30 2.05482 0.00000 0.00000 -0.00001 -0.00001 2.05481 R31 2.05522 0.00000 0.00000 0.00018 0.00018 2.05539 R32 2.07650 -0.00004 0.00000 -0.00043 -0.00043 2.07607 R33 2.07682 0.00002 0.00000 0.00004 0.00004 2.07686 R34 2.05924 -0.00046 0.00000 0.00145 0.00145 2.06069 A1 2.27856 0.00055 0.00000 -0.01361 -0.01365 2.26491 A2 2.01822 -0.00033 0.00000 0.00611 0.00607 2.02429 A3 1.98443 -0.00021 0.00000 0.00656 0.00652 1.99096 A4 2.33905 0.00104 0.00000 -0.01614 -0.01684 2.32221 A5 1.99171 -0.00051 0.00000 0.00580 0.00510 1.99681 A6 1.95243 -0.00053 0.00000 0.01036 0.00965 1.96209 A7 1.88080 0.00047 0.00000 0.01206 0.01156 1.89236 A8 1.88298 -0.00135 0.00000 -0.01163 -0.01177 1.87121 A9 2.08573 0.00034 0.00000 -0.01345 -0.01359 2.07215 A10 1.85959 -0.00051 0.00000 -0.03997 -0.03994 1.81965 A11 1.83394 -0.00005 0.00000 0.04685 0.04690 1.88084 A12 1.90853 0.00104 0.00000 0.00307 0.00298 1.91151 A13 1.92619 0.00025 0.00000 -0.00165 -0.00165 1.92454 A14 1.95655 0.00007 0.00000 -0.00012 -0.00012 1.95643 A15 1.94755 -0.00062 0.00000 0.00191 0.00191 1.94946 A16 1.88309 -0.00007 0.00000 0.00083 0.00082 1.88392 A17 1.87114 0.00014 0.00000 0.00085 0.00085 1.87200 A18 1.87579 0.00025 0.00000 -0.00179 -0.00179 1.87400 A19 1.94428 -0.00036 0.00000 -0.00735 -0.00735 1.93694 A20 1.95759 0.00056 0.00000 0.00443 0.00436 1.96194 A21 1.89956 -0.00001 0.00000 0.00579 0.00577 1.90533 A22 1.94037 -0.00005 0.00000 -0.00817 -0.00817 1.93220 A23 1.88171 0.00036 0.00000 0.00227 0.00229 1.88401 A24 1.83509 -0.00051 0.00000 0.00406 0.00404 1.83913 A25 1.93120 0.00020 0.00000 0.00089 0.00089 1.93209 A26 1.94967 -0.00024 0.00000 -0.00502 -0.00502 1.94465 A27 1.94604 -0.00003 0.00000 0.00218 0.00218 1.94822 A28 1.88355 0.00003 0.00000 0.00097 0.00097 1.88452 A29 1.88110 -0.00003 0.00000 0.00179 0.00178 1.88289 A30 1.86917 0.00007 0.00000 -0.00068 -0.00068 1.86849 A31 1.91070 -0.00016 0.00000 -0.00237 -0.00240 1.90830 A32 1.93804 -0.00001 0.00000 0.00777 0.00778 1.94581 A33 1.99305 0.00041 0.00000 -0.00718 -0.00719 1.98586 A34 1.87157 -0.00001 0.00000 0.00166 0.00166 1.87323 A35 1.87599 -0.00016 0.00000 -0.00222 -0.00225 1.87374 A36 1.86960 -0.00011 0.00000 0.00263 0.00264 1.87225 A37 2.11565 0.00004 0.00000 0.00117 0.00117 2.11682 A38 2.12440 -0.00004 0.00000 -0.00139 -0.00139 2.12301 A39 2.04312 0.00000 0.00000 0.00022 0.00022 2.04333 A40 2.12391 0.00001 0.00000 -0.00017 -0.00017 2.12374 A41 2.09322 -0.00002 0.00000 -0.00027 -0.00027 2.09295 A42 2.06605 0.00001 0.00000 0.00043 0.00043 2.06648 A43 2.09462 -0.00001 0.00000 0.00002 0.00002 2.09464 A44 2.09302 0.00001 0.00000 -0.00001 -0.00001 2.09302 A45 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09552 A46 2.08600 0.00000 0.00000 0.00018 0.00017 2.08617 A47 2.09845 0.00000 0.00000 0.00002 0.00002 2.09848 A48 2.09873 0.00000 0.00000 -0.00020 -0.00020 2.09853 A49 2.09546 0.00000 0.00000 -0.00013 -0.00013 2.09533 A50 2.09571 0.00000 0.00000 -0.00012 -0.00012 2.09559 A51 2.09202 0.00000 0.00000 0.00025 0.00025 2.09227 A52 2.12326 0.00001 0.00000 -0.00011 -0.00011 2.12315 A53 2.09154 -0.00002 0.00000 0.00004 0.00004 2.09158 A54 2.06838 0.00002 0.00000 0.00007 0.00007 2.06845 A55 1.92191 -0.00009 0.00000 -0.00102 -0.00103 1.92088 A56 1.94394 0.00009 0.00000 0.00583 0.00583 1.94978 A57 1.97466 -0.00005 0.00000 -0.00561 -0.00562 1.96904 A58 1.85544 0.00003 0.00000 0.00015 0.00015 1.85558 A59 1.87615 0.00006 0.00000 -0.00111 -0.00113 1.87502 A60 1.88660 -0.00003 0.00000 0.00191 0.00192 1.88852 D1 0.07547 -0.00062 0.00000 0.06452 0.06445 0.13993 D2 -3.06570 -0.00014 0.00000 -0.01220 -0.01213 -3.07784 D3 -3.13871 -0.00036 0.00000 0.04766 0.04759 -3.09111 D4 0.00330 0.00012 0.00000 -0.02906 -0.02899 -0.02569 D5 2.10284 0.00013 0.00000 0.02893 0.02893 2.13177 D6 -2.12642 0.00017 0.00000 0.03208 0.03209 -2.09433 D7 0.00300 0.00015 0.00000 0.03486 0.03485 0.03785 D8 -0.96729 -0.00012 0.00000 0.04552 0.04553 -0.92176 D9 1.08664 -0.00008 0.00000 0.04868 0.04868 1.13532 D10 -3.06712 -0.00009 0.00000 0.05146 0.05145 -3.01568 D11 -1.39627 0.00082 0.00000 0.00000 0.00000 -1.39627 D12 2.88530 0.00185 0.00000 0.04629 0.04646 2.93176 D13 0.69247 0.00138 0.00000 0.06358 0.06356 0.75604 D14 1.74492 0.00035 0.00000 0.07546 0.07544 1.82036 D15 -0.25670 0.00138 0.00000 0.12174 0.12190 -0.13480 D16 -2.44953 0.00091 0.00000 0.13903 0.13900 -2.31053 D17 0.90865 -0.00028 0.00000 0.00511 0.00526 0.91391 D18 3.00818 -0.00015 0.00000 0.00494 0.00509 3.01327 D19 -1.16991 -0.00022 0.00000 0.00390 0.00405 -1.16586 D20 -1.10696 0.00008 0.00000 0.01672 0.01651 -1.09045 D21 0.99257 0.00022 0.00000 0.01655 0.01634 1.00892 D22 3.09766 0.00015 0.00000 0.01551 0.01530 3.11296 D23 -3.08049 -0.00010 0.00000 -0.01877 -0.01871 -3.09921 D24 -0.98096 0.00004 0.00000 -0.01894 -0.01888 -0.99984 D25 1.12413 -0.00003 0.00000 -0.01999 -0.01992 1.10421 D26 0.55033 -0.00091 0.00000 -0.10152 -0.10154 0.44879 D27 -1.63739 -0.00099 0.00000 -0.08839 -0.08839 -1.72578 D28 2.62277 -0.00069 0.00000 -0.09950 -0.09953 2.52324 D29 2.66266 -0.00011 0.00000 -0.05585 -0.05587 2.60678 D30 0.47494 -0.00019 0.00000 -0.04272 -0.04273 0.43221 D31 -1.54809 0.00011 0.00000 -0.05382 -0.05386 -1.60195 D32 -1.63033 -0.00025 0.00000 -0.07687 -0.07683 -1.70716 D33 2.46514 -0.00033 0.00000 -0.06374 -0.06368 2.40145 D34 0.44211 -0.00003 0.00000 -0.07484 -0.07481 0.36729 D35 2.98329 -0.00010 0.00000 0.00309 0.00306 2.98636 D36 -1.20095 -0.00008 0.00000 0.00157 0.00155 -1.19940 D37 0.88985 -0.00018 0.00000 -0.00122 -0.00124 0.88861 D38 -1.10263 0.00033 0.00000 -0.00292 -0.00289 -1.10552 D39 0.99632 0.00034 0.00000 -0.00443 -0.00441 0.99191 D40 3.08712 0.00024 0.00000 -0.00722 -0.00720 3.07992 D41 0.90021 -0.00010 0.00000 -0.00110 -0.00110 0.89911 D42 2.99916 -0.00009 0.00000 -0.00262 -0.00262 2.99654 D43 -1.19323 -0.00018 0.00000 -0.00541 -0.00541 -1.19863 D44 -3.01473 0.00004 0.00000 0.03569 0.03569 -2.97904 D45 -0.95155 -0.00007 0.00000 0.04097 0.04096 -0.91058 D46 1.16448 0.00008 0.00000 0.04513 0.04511 1.20958 D47 1.07859 0.00013 0.00000 0.04836 0.04838 1.12697 D48 -3.14141 0.00001 0.00000 0.05364 0.05365 -3.08776 D49 -1.02538 0.00017 0.00000 0.05780 0.05779 -0.96759 D50 -0.95306 0.00001 0.00000 0.04742 0.04744 -0.90562 D51 1.11012 -0.00010 0.00000 0.05270 0.05272 1.16283 D52 -3.05704 0.00005 0.00000 0.05686 0.05686 -3.00018 D53 1.37025 0.00021 0.00000 0.05099 0.05099 1.42124 D54 -1.77732 0.00021 0.00000 0.05007 0.05006 -1.72725 D55 -2.80166 -0.00001 0.00000 0.04683 0.04683 -2.75482 D56 0.33396 -0.00002 0.00000 0.04591 0.04591 0.37987 D57 -0.73018 -0.00016 0.00000 0.04057 0.04058 -0.68961 D58 2.40543 -0.00016 0.00000 0.03965 0.03965 2.44508 D59 3.14071 0.00000 0.00000 0.00016 0.00016 3.14087 D60 0.00188 0.00000 0.00000 0.00273 0.00273 0.00460 D61 0.00483 0.00000 0.00000 0.00105 0.00105 0.00588 D62 -3.13401 0.00001 0.00000 0.00362 0.00362 -3.13039 D63 -3.13851 0.00000 0.00000 -0.00050 -0.00050 -3.13901 D64 -0.00087 0.00000 0.00000 -0.00108 -0.00108 -0.00195 D65 -0.00265 0.00000 0.00000 -0.00139 -0.00139 -0.00404 D66 3.13498 0.00000 0.00000 -0.00197 -0.00197 3.13302 D67 -0.00364 0.00000 0.00000 0.00014 0.00014 -0.00351 D68 -3.14115 0.00000 0.00000 0.00064 0.00064 -3.14051 D69 3.13524 -0.00001 0.00000 -0.00239 -0.00239 3.13284 D70 -0.00227 0.00000 0.00000 -0.00189 -0.00189 -0.00416 D71 0.00010 0.00000 0.00000 -0.00103 -0.00103 -0.00093 D72 -3.13880 0.00000 0.00000 -0.00013 -0.00013 -3.13893 D73 3.13760 0.00000 0.00000 -0.00153 -0.00153 3.13607 D74 -0.00130 0.00000 0.00000 -0.00063 -0.00063 -0.00193 D75 0.00203 0.00000 0.00000 0.00070 0.00070 0.00273 D76 -3.13803 0.00000 0.00000 0.00121 0.00121 -3.13682 D77 3.14093 -0.00001 0.00000 -0.00020 -0.00020 3.14073 D78 0.00088 0.00000 0.00000 0.00031 0.00031 0.00119 D79 -0.00071 0.00000 0.00000 0.00054 0.00054 -0.00017 D80 -3.13839 0.00000 0.00000 0.00111 0.00111 -3.13729 D81 3.13935 0.00000 0.00000 0.00003 0.00003 3.13938 D82 0.00166 0.00000 0.00000 0.00060 0.00060 0.00226 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.352859 0.001800 NO RMS Displacement 0.087723 0.001200 NO Predicted change in Energy=-4.451702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036710 -0.350860 0.241682 2 6 0 1.211753 -0.457433 0.717649 3 6 0 2.084230 0.461055 1.568254 4 1 0 2.513008 1.238861 0.913998 5 6 0 3.313928 -0.370941 2.030836 6 1 0 3.799710 -0.843752 1.167439 7 1 0 4.058841 0.245123 2.540563 8 1 0 3.024456 -1.173125 2.721081 9 14 0 1.287821 1.348855 3.100699 10 6 0 -0.193624 0.370265 3.756362 11 1 0 -0.541733 0.786109 4.709168 12 1 0 -1.030577 0.392838 3.052271 13 1 0 0.059350 -0.683382 3.921393 14 6 0 0.792567 3.144343 2.721397 15 1 0 0.506226 3.646643 3.653235 16 1 0 1.627749 3.708700 2.289430 17 1 0 -0.051182 3.232731 2.030313 18 6 0 2.576725 1.464998 4.494581 19 6 0 3.553885 2.479185 4.504483 20 6 0 4.503030 2.572693 5.523547 21 6 0 4.497034 1.649066 6.570283 22 6 0 3.536892 0.636743 6.588703 23 6 0 2.592537 0.549792 5.563637 24 1 0 1.853049 -0.246737 5.605124 25 1 0 3.521382 -0.084684 7.402122 26 1 0 5.233069 1.720027 7.367127 27 1 0 5.244077 3.368148 5.503206 28 1 0 3.577524 3.217948 3.705730 29 6 0 -0.974353 0.820923 0.259756 30 1 0 -1.273336 1.080108 -0.765120 31 1 0 -1.901623 0.591354 0.803196 32 1 0 -0.529843 1.711381 0.705425 33 1 0 -0.413534 -1.213961 -0.309330 34 1 0 1.692259 -1.416368 0.513221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340359 0.000000 3 C 2.630092 1.525898 0.000000 4 H 3.079007 2.146912 1.103125 0.000000 5 C 3.798454 2.480138 1.555107 2.116663 0.000000 6 H 3.977196 2.655010 2.192270 2.461120 1.097720 7 H 4.734299 3.452899 2.211584 2.454145 1.092818 8 H 4.024212 2.794969 2.209882 3.056927 1.097146 9 Si 3.580138 2.991219 1.941866 2.508953 2.864858 10 C 3.591326 3.448760 3.159854 4.019870 3.978661 11 H 4.637475 4.533578 4.106906 4.892826 4.835116 12 H 3.072502 3.346859 3.450939 4.224330 4.527848 13 H 3.695954 3.412194 3.308646 4.331268 3.776785 14 C 4.364989 4.142887 3.193457 3.139662 4.380794 15 H 5.283323 5.094985 4.121312 4.162692 5.162978 16 H 4.841872 4.472159 3.357926 2.962364 4.421938 17 H 4.005189 4.115264 3.529259 3.434639 4.930559 18 C 5.311735 4.452427 3.132705 3.588283 3.159775 19 C 6.250840 5.333800 3.854112 3.938707 3.781498 20 C 7.553443 6.565883 5.094502 5.194924 4.719955 21 C 8.037769 7.034468 5.679198 6.008177 5.107519 22 C 7.350556 6.408805 5.229341 5.797686 4.673253 23 C 6.003942 5.138547 4.028565 4.701094 3.721403 24 H 5.687578 4.933869 4.104965 4.964797 3.863305 25 H 8.000173 7.082056 6.033014 6.698086 5.382908 26 H 9.101160 8.070184 6.717673 7.019482 6.044108 27 H 8.330748 7.334594 5.824060 5.749211 5.455604 28 H 6.148065 5.294707 3.794626 3.583817 3.969241 29 C 1.500858 2.573503 3.346132 3.572729 4.790263 30 H 2.142560 3.276935 4.135349 4.145002 5.564702 31 H 2.163554 3.286394 4.060704 4.463241 5.443812 32 H 2.170501 2.781557 3.023436 3.086377 4.568080 33 H 1.091125 2.066054 3.545395 4.009678 4.481187 34 H 2.048994 1.091894 2.188938 2.807933 2.454767 6 7 8 9 10 6 H 0.000000 7 H 1.771515 0.000000 8 H 1.767288 1.764643 0.000000 9 Si 3.854167 3.034885 3.085514 0.000000 10 C 4.911524 4.424622 3.716167 1.892673 0.000000 11 H 5.835102 5.114762 4.528663 2.500225 1.096333 12 H 5.330424 5.117210 4.359498 2.508243 1.093958 13 H 4.647610 4.331829 3.236117 2.512502 1.096085 14 C 5.230927 4.371124 4.860232 1.900769 3.120775 15 H 6.098349 5.042762 5.517296 2.489179 3.351877 16 H 5.167310 4.239061 5.096010 2.518447 4.076081 17 H 5.673767 5.106705 5.417404 2.547085 3.345631 18 C 4.230354 2.739151 3.210211 1.902017 3.068915 19 C 4.715740 3.017117 4.098803 2.895393 4.364751 20 C 5.580540 3.809604 4.906235 4.207795 5.480163 21 C 5.990920 4.289722 4.994958 4.735736 5.617451 22 C 5.625926 4.100395 4.300781 4.210891 4.691472 23 C 4.767157 3.373699 3.351883 2.899457 3.325833 24 H 4.882515 3.807752 3.247783 3.022837 2.826213 25 H 6.286885 4.902284 4.831541 5.054313 5.224922 26 H 6.860292 5.181686 5.902037 5.822814 6.656461 27 H 6.214915 4.464899 5.769757 5.049906 6.450376 28 H 4.794757 3.229082 4.533976 3.017003 4.725824 29 C 5.136800 5.555778 5.101453 3.669755 3.610940 30 H 5.759499 6.329049 5.975088 4.645030 4.702495 31 H 5.890451 6.218155 5.572964 4.003109 3.418674 32 H 5.048484 5.154965 5.001628 3.028640 3.349605 33 H 4.479880 5.500269 4.583103 4.592487 4.368980 34 H 2.279745 3.531483 2.590089 3.808552 4.155306 11 12 13 14 15 11 H 0.000000 12 H 1.771705 0.000000 13 H 1.772369 1.761125 0.000000 14 C 3.360484 3.317244 4.077876 0.000000 15 H 3.224262 3.648310 4.361275 1.096639 0.000000 16 H 4.370734 4.317819 4.941008 1.096642 1.766813 17 H 3.660992 3.173106 4.350211 1.094221 1.765191 18 C 3.198705 4.030187 3.358758 3.024500 3.123204 19 C 4.436495 5.242047 4.749063 3.353611 3.372804 20 C 5.413384 6.440479 5.737178 4.684694 4.541572 21 C 5.440369 6.671507 5.670095 5.547328 5.331606 22 C 4.493344 5.781662 4.577180 5.364274 5.182799 23 C 3.257239 4.411184 3.261092 4.248519 4.194379 24 H 2.757624 3.904025 2.498593 4.576016 4.558751 25 H 4.951685 6.314235 4.945663 6.307316 6.088359 26 H 6.425363 7.720925 6.664595 6.582518 6.312518 27 H 6.385375 7.364159 6.767453 5.253998 5.093838 28 H 4.887638 5.444525 5.257797 2.954710 3.101516 29 C 4.470530 2.825696 4.091340 3.818372 4.657522 30 H 5.530779 3.886354 5.181637 4.548058 5.410712 31 H 4.140513 2.420014 3.897887 4.178027 4.822370 32 H 4.109286 2.738061 4.052714 2.804691 3.675359 33 H 5.403891 3.776627 4.290006 5.443786 6.338245 34 H 5.239045 4.139304 3.849584 5.146413 6.074573 16 17 18 19 20 16 H 0.000000 17 H 1.764227 0.000000 18 C 3.285946 4.012902 0.000000 19 C 3.182478 4.436874 1.408374 0.000000 20 C 4.474065 5.777471 2.448757 1.395747 0.000000 21 C 5.549828 6.618579 2.833727 2.417883 1.395987 22 C 5.618317 6.355497 2.448116 2.781880 2.411614 23 C 4.650800 5.164473 1.407385 2.401782 2.782754 24 H 5.166243 5.339669 2.164959 3.396307 3.870173 25 H 6.641930 7.254294 3.427490 3.869211 3.399166 26 H 6.537290 7.661146 3.920807 3.404513 2.158422 27 H 4.849965 6.333963 3.428421 2.155099 1.087342 28 H 2.459342 3.996841 2.167192 1.088272 2.139480 29 C 4.385176 3.131124 5.564057 6.424366 7.796019 30 H 4.965488 3.733885 6.529592 7.282046 8.668422 31 H 4.937935 3.450626 5.869001 6.857551 8.199207 32 H 3.339694 2.073391 4.906034 5.630204 7.020396 33 H 5.928995 5.037688 6.260673 7.249313 8.516678 34 H 5.424518 5.191847 4.993573 5.879723 6.994026 21 22 23 24 25 21 C 0.000000 22 C 1.395353 0.000000 23 C 2.418440 1.396470 0.000000 24 H 3.393561 2.140862 1.087668 0.000000 25 H 2.156327 1.087359 2.155305 2.457397 0.000000 26 H 1.087080 2.157884 3.405061 4.289213 2.487586 27 H 2.156842 3.399023 3.870071 4.957504 4.300652 28 H 3.393016 3.869858 3.397216 4.311097 4.957202 29 C 8.393131 7.774370 6.397450 6.140608 8.487942 30 H 9.350349 8.798499 7.435010 7.219059 9.542008 31 H 8.678760 7.940504 6.546831 6.152924 8.568071 32 H 7.724632 7.232299 5.890736 5.789599 8.030195 33 H 8.924107 8.161730 6.829278 6.407315 8.730712 34 H 7.345178 6.673036 5.493904 5.226984 7.250933 26 27 28 29 30 26 H 0.000000 27 H 2.488096 0.000000 28 H 4.288406 2.455785 0.000000 29 C 9.479198 8.523555 6.191934 0.000000 30 H 10.434378 9.327578 6.934674 1.098608 0.000000 31 H 9.760273 8.992314 6.733851 1.099027 1.758761 32 H 8.808490 7.687765 5.304907 1.090471 1.764594 33 H 9.970978 9.316108 7.189650 2.186122 2.491939 34 H 8.327684 7.772190 5.934915 3.490062 4.081826 31 32 33 34 31 H 0.000000 32 H 1.773641 0.000000 33 H 2.590616 3.098529 0.000000 34 H 4.126866 3.841548 2.269785 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2121441 0.3375093 0.3227404 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.6600315544 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000372 0.009175 -0.002379 Rot= 0.999999 -0.001113 0.000134 -0.000228 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) = -796.928432534 A.U. after 12 cycles NFock= 12 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 0.002075279 0.002075949 -0.004825706 2 6 -0.003867009 -0.002669636 0.007510917 3 6 0.006190376 -0.002742725 -0.003616208 4 1 -0.004232371 0.003041751 0.000799574 5 6 -0.000040018 -0.000003793 -0.000051837 6 1 0.000045506 0.000011422 -0.000015563 7 1 0.000067499 0.000043310 -0.000002935 8 1 -0.000038403 0.000090721 0.000018547 9 14 0.000072911 0.000169051 -0.000209807 10 6 -0.000100800 -0.000005598 0.000153065 11 1 0.000029085 -0.000015101 0.000013383 12 1 -0.000045800 -0.000033185 0.000153763 13 1 -0.000057889 -0.000013074 0.000041403 14 6 -0.000067441 -0.000200449 -0.000136687 15 1 0.000074351 0.000080547 0.000010204 16 1 -0.000004631 0.000033468 -0.000017012 17 1 -0.000156718 -0.000330725 -0.000315828 18 6 -0.000078071 -0.000186955 0.000026202 19 6 -0.000064226 0.000071648 0.000015172 20 6 0.000001617 0.000009033 0.000004232 21 6 -0.000010926 -0.000042932 0.000033895 22 6 0.000057360 0.000038991 -0.000000863 23 6 0.000049544 0.000024233 -0.000083783 24 1 0.000002802 0.000000203 -0.000030247 25 1 0.000002475 0.000001134 -0.000004716 26 1 0.000008039 0.000009204 -0.000013523 27 1 0.000011610 -0.000000418 -0.000017666 28 1 0.000015734 -0.000064958 -0.000069817 29 6 -0.000233248 0.000166419 0.000058738 30 1 -0.000044407 0.000033985 0.000037121 31 1 0.000038411 0.000058483 0.000012884 32 1 0.000208412 0.000456027 0.000404846 33 1 0.000027934 0.000056671 -0.000048238 34 1 0.000063009 -0.000162703 0.000166491 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510917 RMS 0.001394166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239021 RMS 0.000598523 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= -3.30D-04 DEPred=-4.45D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.8212D+00 1.1889D+00 Trust test= 7.41D-01 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00088 0.00135 0.00177 0.00300 Eigenvalues --- 0.00510 0.01172 0.01310 0.01800 0.01977 Eigenvalues --- 0.02057 0.02138 0.02169 0.02284 0.02360 Eigenvalues --- 0.02390 0.02407 0.02510 0.02781 0.02997 Eigenvalues --- 0.03064 0.03502 0.04058 0.04488 0.04740 Eigenvalues --- 0.05004 0.05230 0.05313 0.05396 0.05694 Eigenvalues --- 0.06821 0.06922 0.08425 0.10493 0.11790 Eigenvalues --- 0.12140 0.12735 0.13239 0.13508 0.13672 Eigenvalues --- 0.14051 0.14348 0.14375 0.14743 0.15036 Eigenvalues --- 0.15322 0.15626 0.15938 0.15973 0.16042 Eigenvalues --- 0.16207 0.16371 0.16476 0.16711 0.17105 Eigenvalues --- 0.17371 0.18641 0.19686 0.19929 0.20034 Eigenvalues --- 0.21851 0.21957 0.22568 0.23586 0.27483 Eigenvalues --- 0.31202 0.32628 0.33550 0.33722 0.33776 Eigenvalues --- 0.33888 0.33996 0.34024 0.34044 0.34123 Eigenvalues --- 0.34255 0.34400 0.34571 0.34577 0.34775 Eigenvalues --- 0.34817 0.34966 0.35125 0.35129 0.35154 Eigenvalues --- 0.35159 0.35288 0.35562 0.41539 0.41649 Eigenvalues --- 0.45509 0.45777 0.46712 0.50024 0.61492 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.31189213D-05 EMin= 2.22753700D-04 Quartic linear search produced a step of -0.15777. Iteration 1 RMS(Cart)= 0.05305358 RMS(Int)= 0.00095411 Iteration 2 RMS(Cart)= 0.00151031 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001792 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 -0.00018 0.00004 0.00005 0.00009 2.53301 R2 2.83621 0.00057 0.00011 0.00103 0.00115 2.83736 R3 2.06193 -0.00003 0.00003 -0.00013 -0.00010 2.06183 R4 2.88353 -0.00089 -0.00011 -0.00157 -0.00168 2.88185 R5 2.06338 0.00014 0.00015 0.00028 0.00043 2.06381 R6 2.08460 0.00003 0.00023 0.00020 0.00043 2.08503 R7 2.93873 -0.00006 -0.00018 -0.00083 -0.00101 2.93772 R8 3.66959 -0.00041 -0.00079 -0.00026 -0.00105 3.66855 R9 2.07439 0.00003 0.00002 -0.00004 -0.00002 2.07437 R10 2.06513 0.00007 -0.00003 0.00034 0.00031 2.06543 R11 2.07331 -0.00005 0.00001 -0.00001 0.00000 2.07331 R12 3.57663 0.00030 0.00032 0.00170 0.00203 3.57866 R13 3.59193 -0.00026 0.00002 -0.00086 -0.00084 3.59109 R14 3.59429 -0.00012 0.00012 -0.00101 -0.00089 3.59340 R15 2.07177 -0.00001 0.00001 0.00014 0.00014 2.07191 R16 2.06728 -0.00006 -0.00004 0.00007 0.00002 2.06730 R17 2.07130 0.00001 0.00006 -0.00013 -0.00008 2.07122 R18 2.07235 0.00003 0.00002 -0.00018 -0.00016 2.07219 R19 2.07235 0.00002 0.00003 0.00001 0.00004 2.07239 R20 2.06778 0.00029 -0.00004 0.00008 0.00004 2.06782 R21 2.66144 -0.00004 0.00005 -0.00062 -0.00058 2.66086 R22 2.65957 -0.00010 -0.00008 0.00074 0.00066 2.66023 R23 2.63758 0.00002 -0.00003 0.00064 0.00061 2.63820 R24 2.05654 0.00000 0.00002 -0.00061 -0.00059 2.05595 R25 2.63803 0.00003 0.00004 -0.00052 -0.00048 2.63755 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63683 -0.00003 -0.00005 0.00057 0.00052 2.63736 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63895 0.00002 0.00005 -0.00076 -0.00071 2.63824 R30 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05539 0.00000 -0.00003 0.00021 0.00018 2.05558 R32 2.07607 -0.00001 0.00007 0.00001 0.00008 2.07615 R33 2.07686 -0.00005 -0.00001 -0.00016 -0.00017 2.07669 R34 2.06069 0.00062 -0.00023 0.00055 0.00032 2.06102 A1 2.26491 -0.00128 0.00215 -0.00378 -0.00162 2.26329 A2 2.02429 0.00064 -0.00096 0.00211 0.00115 2.02544 A3 1.99096 0.00065 -0.00103 0.00184 0.00081 1.99177 A4 2.32221 -0.00202 0.00266 -0.00490 -0.00213 2.32008 A5 1.99681 0.00122 -0.00080 0.00248 0.00179 1.99859 A6 1.96209 0.00091 -0.00152 0.00185 0.00044 1.96253 A7 1.89236 -0.00010 -0.00182 -0.00249 -0.00423 1.88813 A8 1.87121 0.00133 0.00186 0.00189 0.00374 1.87494 A9 2.07215 -0.00128 0.00214 0.00306 0.00520 2.07734 A10 1.81965 0.00128 0.00630 -0.00704 -0.00074 1.81891 A11 1.88084 -0.00106 -0.00740 -0.00048 -0.00788 1.87296 A12 1.91151 0.00017 -0.00047 0.00359 0.00310 1.91461 A13 1.92454 0.00005 0.00026 0.00020 0.00046 1.92500 A14 1.95643 0.00000 0.00002 -0.00116 -0.00114 1.95529 A15 1.94946 -0.00008 -0.00030 0.00064 0.00034 1.94981 A16 1.88392 -0.00004 -0.00013 0.00007 -0.00006 1.88386 A17 1.87200 0.00005 -0.00013 0.00061 0.00048 1.87247 A18 1.87400 0.00002 0.00028 -0.00032 -0.00004 1.87396 A19 1.93694 0.00054 0.00116 0.00672 0.00788 1.94481 A20 1.96194 -0.00067 -0.00069 -0.00714 -0.00782 1.95413 A21 1.90533 0.00002 -0.00091 -0.00098 -0.00188 1.90345 A22 1.93220 -0.00007 0.00129 -0.00217 -0.00087 1.93133 A23 1.88401 -0.00037 -0.00036 -0.00426 -0.00463 1.87938 A24 1.83913 0.00055 -0.00064 0.00788 0.00724 1.84637 A25 1.93209 -0.00007 -0.00014 -0.00410 -0.00424 1.92786 A26 1.94465 0.00019 0.00079 0.00288 0.00366 1.94832 A27 1.94822 0.00007 -0.00034 0.00249 0.00214 1.95036 A28 1.88452 -0.00007 -0.00015 0.00008 -0.00007 1.88446 A29 1.88289 -0.00004 -0.00028 -0.00109 -0.00137 1.88152 A30 1.86849 -0.00009 0.00011 -0.00031 -0.00022 1.86828 A31 1.90830 0.00018 0.00038 0.00419 0.00457 1.91287 A32 1.94581 0.00011 -0.00123 0.00336 0.00212 1.94794 A33 1.98586 -0.00055 0.00113 -0.00827 -0.00713 1.97873 A34 1.87323 -0.00008 -0.00026 0.00144 0.00116 1.87439 A35 1.87374 0.00022 0.00036 0.00056 0.00093 1.87466 A36 1.87225 0.00014 -0.00042 -0.00095 -0.00138 1.87087 A37 2.11682 -0.00008 -0.00018 0.00250 0.00231 2.11913 A38 2.12301 0.00005 0.00022 -0.00250 -0.00228 2.12074 A39 2.04333 0.00003 -0.00003 0.00002 -0.00002 2.04331 A40 2.12374 -0.00001 0.00003 -0.00028 -0.00025 2.12349 A41 2.09295 -0.00004 0.00004 -0.00017 -0.00012 2.09283 A42 2.06648 0.00005 -0.00007 0.00043 0.00037 2.06685 A43 2.09464 -0.00001 0.00000 0.00024 0.00023 2.09487 A44 2.09302 0.00000 0.00000 -0.00035 -0.00035 2.09267 A45 2.09552 0.00001 0.00000 0.00011 0.00011 2.09564 A46 2.08617 -0.00002 -0.00003 0.00000 -0.00003 2.08614 A47 2.09848 0.00000 0.00000 0.00012 0.00012 2.09859 A48 2.09853 0.00001 0.00003 -0.00012 -0.00009 2.09844 A49 2.09533 0.00000 0.00002 -0.00021 -0.00018 2.09514 A50 2.09559 0.00001 0.00002 0.00008 0.00010 2.09569 A51 2.09227 -0.00001 -0.00004 0.00012 0.00008 2.09235 A52 2.12315 0.00001 0.00002 0.00023 0.00025 2.12339 A53 2.09158 -0.00003 -0.00001 -0.00032 -0.00033 2.09125 A54 2.06845 0.00002 -0.00001 0.00009 0.00008 2.06853 A55 1.92088 0.00012 0.00016 0.00180 0.00196 1.92285 A56 1.94978 0.00002 -0.00092 -0.00069 -0.00161 1.94816 A57 1.96904 -0.00006 0.00089 -0.00066 0.00022 1.96926 A58 1.85558 -0.00004 -0.00002 -0.00001 -0.00004 1.85555 A59 1.87502 0.00003 0.00018 0.00056 0.00074 1.87575 A60 1.88852 -0.00008 -0.00030 -0.00093 -0.00124 1.88729 D1 0.13993 -0.00128 -0.01017 -0.00206 -0.01222 0.12771 D2 -3.07784 0.00078 0.00191 -0.01222 -0.01032 -3.08815 D3 -3.09111 -0.00122 -0.00751 0.00059 -0.00691 -3.09802 D4 -0.02569 0.00083 0.00457 -0.00957 -0.00501 -0.03069 D5 2.13177 0.00001 -0.00457 -0.00230 -0.00687 2.12491 D6 -2.09433 0.00005 -0.00506 -0.00159 -0.00666 -2.10099 D7 0.03785 -0.00008 -0.00550 -0.00382 -0.00932 0.02854 D8 -0.92176 -0.00005 -0.00718 -0.00493 -0.01211 -0.93387 D9 1.13532 -0.00001 -0.00768 -0.00422 -0.01190 1.12342 D10 -3.01568 -0.00014 -0.00812 -0.00645 -0.01456 -3.03024 D11 -1.39627 0.00424 0.00000 0.00000 0.00001 -1.39626 D12 2.93176 0.00217 -0.00733 0.00838 0.00104 2.93280 D13 0.75604 0.00173 -0.01003 -0.00051 -0.01054 0.74549 D14 1.82036 0.00220 -0.01190 0.00998 -0.00191 1.81844 D15 -0.13480 0.00013 -0.01923 0.01836 -0.00088 -0.13569 D16 -2.31053 -0.00031 -0.02193 0.00947 -0.01246 -2.32299 D17 0.91391 0.00053 -0.00083 -0.00614 -0.00700 0.90691 D18 3.01327 0.00052 -0.00080 -0.00669 -0.00751 3.00576 D19 -1.16586 0.00049 -0.00064 -0.00746 -0.00812 -1.17399 D20 -1.09045 -0.00051 -0.00260 -0.00089 -0.00347 -1.09392 D21 1.00892 -0.00052 -0.00258 -0.00144 -0.00398 1.00493 D22 3.11296 -0.00055 -0.00241 -0.00221 -0.00459 3.10837 D23 -3.09921 -0.00001 0.00295 0.00165 0.00460 -3.09461 D24 -0.99984 -0.00002 0.00298 0.00111 0.00408 -0.99576 D25 1.10421 -0.00005 0.00314 0.00033 0.00347 1.10768 D26 0.44879 0.00123 0.01602 -0.00373 0.01230 0.46109 D27 -1.72578 0.00140 0.01395 -0.00065 0.01331 -1.71247 D28 2.52324 0.00111 0.01570 -0.00551 0.01020 2.53345 D29 2.60678 -0.00079 0.00882 -0.00525 0.00356 2.61034 D30 0.43221 -0.00062 0.00674 -0.00218 0.00457 0.43678 D31 -1.60195 -0.00091 0.00850 -0.00703 0.00146 -1.60049 D32 -1.70716 0.00024 0.01212 -0.01197 0.00014 -1.70703 D33 2.40145 0.00041 0.01005 -0.00890 0.00115 2.40260 D34 0.36729 0.00012 0.01180 -0.01375 -0.00196 0.36533 D35 2.98636 0.00018 -0.00048 -0.01490 -0.01538 2.97097 D36 -1.19940 0.00017 -0.00024 -0.01565 -0.01589 -1.21529 D37 0.88861 0.00023 0.00020 -0.01241 -0.01221 0.87641 D38 -1.10552 -0.00034 0.00046 -0.02084 -0.02039 -1.12591 D39 0.99191 -0.00035 0.00070 -0.02159 -0.02090 0.97101 D40 3.07992 -0.00029 0.00114 -0.01835 -0.01721 3.06271 D41 0.89911 0.00007 0.00017 -0.01500 -0.01483 0.88428 D42 2.99654 0.00006 0.00041 -0.01575 -0.01534 2.98120 D43 -1.19863 0.00012 0.00085 -0.01251 -0.01165 -1.21028 D44 -2.97904 0.00003 -0.00563 0.05254 0.04692 -2.93213 D45 -0.91058 0.00012 -0.00646 0.05906 0.05261 -0.85798 D46 1.20958 -0.00001 -0.00712 0.05431 0.04721 1.25679 D47 1.12697 -0.00013 -0.00763 0.05070 0.04306 1.17003 D48 -3.08776 -0.00005 -0.00846 0.05722 0.04875 -3.03901 D49 -0.96759 -0.00018 -0.00912 0.05246 0.04335 -0.92424 D50 -0.90562 0.00003 -0.00748 0.05239 0.04489 -0.86073 D51 1.16283 0.00012 -0.00832 0.05891 0.05058 1.21342 D52 -3.00018 -0.00001 -0.00897 0.05415 0.04518 -2.95500 D53 1.42124 -0.00029 -0.00804 0.08456 0.07651 1.49775 D54 -1.72725 -0.00028 -0.00790 0.08789 0.07999 -1.64726 D55 -2.75482 0.00016 -0.00739 0.08957 0.08218 -2.67264 D56 0.37987 0.00016 -0.00724 0.09290 0.08566 0.46553 D57 -0.68961 0.00018 -0.00640 0.08904 0.08264 -0.60697 D58 2.44508 0.00019 -0.00626 0.09238 0.08612 2.53120 D59 3.14087 -0.00001 -0.00003 0.00375 0.00373 -3.13858 D60 0.00460 -0.00004 -0.00043 0.00562 0.00519 0.00980 D61 0.00588 -0.00002 -0.00017 0.00057 0.00041 0.00629 D62 -3.13039 -0.00005 -0.00057 0.00244 0.00187 -3.12852 D63 -3.13901 0.00001 0.00008 -0.00428 -0.00419 3.13998 D64 -0.00195 0.00001 0.00017 -0.00438 -0.00421 -0.00616 D65 -0.00404 0.00002 0.00022 -0.00107 -0.00085 -0.00489 D66 3.13302 0.00002 0.00031 -0.00118 -0.00087 3.13215 D67 -0.00351 0.00000 -0.00002 0.00025 0.00023 -0.00327 D68 -3.14051 0.00000 -0.00010 0.00035 0.00024 -3.14027 D69 3.13284 0.00003 0.00038 -0.00159 -0.00121 3.13163 D70 -0.00416 0.00002 0.00030 -0.00150 -0.00120 -0.00536 D71 -0.00093 0.00001 0.00016 -0.00061 -0.00045 -0.00138 D72 -3.13893 0.00000 0.00002 -0.00004 -0.00002 -3.13895 D73 3.13607 0.00002 0.00024 -0.00071 -0.00046 3.13561 D74 -0.00193 0.00001 0.00010 -0.00014 -0.00004 -0.00197 D75 0.00273 -0.00001 -0.00011 0.00013 0.00002 0.00275 D76 -3.13682 -0.00001 -0.00019 0.00114 0.00095 -3.13587 D77 3.14073 0.00000 0.00003 -0.00044 -0.00041 3.14032 D78 0.00119 0.00000 -0.00005 0.00057 0.00052 0.00171 D79 -0.00017 0.00000 -0.00008 0.00074 0.00065 0.00048 D80 -3.13729 0.00000 -0.00017 0.00084 0.00067 -3.13662 D81 3.13938 -0.00001 0.00000 -0.00027 -0.00028 3.13910 D82 0.00226 0.00000 -0.00009 -0.00017 -0.00026 0.00200 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.185039 0.001800 NO RMS Displacement 0.053058 0.001200 NO Predicted change in Energy=-4.567529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036985 -0.352185 0.240633 2 6 0 1.207803 -0.471880 0.723199 3 6 0 2.082293 0.438826 1.578498 4 1 0 2.519684 1.211035 0.922930 5 6 0 3.304327 -0.398211 2.050406 6 1 0 3.789589 -0.880748 1.192127 7 1 0 4.051729 0.217389 2.557392 8 1 0 3.007716 -1.192814 2.746367 9 14 0 1.288856 1.351844 3.096901 10 6 0 -0.204873 0.403129 3.771424 11 1 0 -0.533413 0.833355 4.724882 12 1 0 -1.049981 0.435422 3.077508 13 1 0 0.029235 -0.653687 3.943602 14 6 0 0.812312 3.143422 2.679304 15 1 0 0.571688 3.684670 3.602117 16 1 0 1.636703 3.677379 2.191512 17 1 0 -0.057248 3.218742 2.019335 18 6 0 2.575638 1.470455 4.491895 19 6 0 3.506357 2.525767 4.544150 20 6 0 4.455563 2.616033 5.563894 21 6 0 4.496225 1.647417 6.567986 22 6 0 3.581985 0.593200 6.544133 23 6 0 2.637372 0.510264 5.519483 24 1 0 1.933679 -0.319182 5.527741 25 1 0 3.602230 -0.163382 7.324847 26 1 0 5.232294 1.715650 7.365030 27 1 0 5.160038 3.444201 5.576922 28 1 0 3.491994 3.300116 3.780059 29 6 0 -0.966446 0.826695 0.267862 30 1 0 -1.253134 1.106792 -0.755068 31 1 0 -1.900724 0.593588 0.797438 32 1 0 -0.521408 1.705738 0.735543 33 1 0 -0.418365 -1.207830 -0.318712 34 1 0 1.681851 -1.434568 0.520121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340409 0.000000 3 C 2.628103 1.525009 0.000000 4 H 3.073393 2.143157 1.103352 0.000000 5 C 3.800233 2.482402 1.554572 2.115784 0.000000 6 H 3.978365 2.655689 2.192126 2.461845 1.097709 7 H 4.733854 3.453588 2.210417 2.450706 1.092981 8 H 4.031820 2.802257 2.209655 3.056402 1.097148 9 Si 3.580480 2.994494 1.941312 2.502182 2.867048 10 C 3.614579 3.471739 3.168806 4.023661 3.989804 11 H 4.664809 4.555100 4.110633 4.890693 4.837129 12 H 3.113574 3.385787 3.472489 4.241024 4.550811 13 H 3.715814 3.434104 3.316979 4.336356 3.791528 14 C 4.345998 4.129548 3.184253 3.119951 4.375936 15 H 5.288314 5.096049 4.112478 4.134200 5.152188 16 H 4.779597 4.422244 3.326043 2.910637 4.405827 17 H 3.989450 4.111084 3.535521 3.445805 4.937965 18 C 5.312349 4.454964 3.129781 3.578819 3.159710 19 C 6.273607 5.372979 3.895943 3.976843 3.848275 20 C 7.571686 6.596626 5.124063 5.221131 4.770284 21 C 8.036405 7.033255 5.672984 5.996983 5.100367 22 C 7.329722 6.376081 5.189455 5.753967 4.610160 23 C 5.980156 5.100256 3.980525 4.651154 3.647554 24 H 5.642528 4.861464 4.024076 4.887664 3.738553 25 H 7.966532 7.029240 5.974395 6.636677 5.288064 26 H 9.099357 8.068193 6.710942 7.008106 6.035785 27 H 8.360478 7.383392 5.873005 5.798116 5.535712 28 H 6.190359 5.365619 3.875707 3.670536 4.087119 29 C 1.501465 2.573128 3.341111 3.567903 4.787208 30 H 2.144541 3.276231 4.125141 4.130460 5.559332 31 H 2.162878 3.286894 4.061826 4.465086 5.444828 32 H 2.171325 2.780709 3.015776 3.086760 4.559794 33 H 1.091075 2.066791 3.544598 4.003087 4.486272 34 H 2.050381 1.092122 2.188634 2.804181 2.459316 6 7 8 9 10 6 H 0.000000 7 H 1.771601 0.000000 8 H 1.767590 1.764752 0.000000 9 Si 3.855683 3.035049 3.090734 0.000000 10 C 4.925124 4.430242 3.730752 1.893745 0.000000 11 H 5.840107 5.108909 4.534256 2.497963 1.096409 12 H 5.358022 5.132787 4.384713 2.512043 1.093970 13 H 4.665022 4.342903 3.255054 2.515095 1.096044 14 C 5.222051 4.366962 4.860786 1.900325 3.120352 15 H 6.083254 5.022368 5.518732 2.492319 3.376422 16 H 5.139086 4.235297 5.089825 2.519690 4.075320 17 H 5.682274 5.116768 5.420739 2.541349 3.319531 18 C 4.229693 2.737028 3.213496 1.901548 3.064230 19 C 4.787548 3.094067 4.160350 2.896539 4.344644 20 C 5.637672 3.867251 4.953992 4.208594 5.461645 21 C 5.982542 4.281054 4.988722 4.735294 5.609754 22 C 5.555141 4.031873 4.235877 4.209203 4.697269 23 C 4.689193 3.295477 3.275332 2.897526 3.338495 24 H 4.749454 3.687414 3.106900 3.019455 2.860033 25 H 6.177376 4.803714 4.730292 5.052043 5.238491 26 H 6.850359 5.172225 5.894062 5.822370 6.648271 27 H 6.309496 4.556120 5.843496 5.051189 6.425747 28 H 4.926010 3.363246 4.635673 3.019319 4.696748 29 C 5.137071 5.549350 5.100526 3.655904 3.610312 30 H 5.759422 6.317041 5.975206 4.621627 4.699269 31 H 5.891444 6.218574 5.575154 4.004485 3.428816 32 H 5.048076 5.142752 4.989964 2.996383 3.318669 33 H 4.482911 5.503177 4.597061 4.597059 4.401135 34 H 2.280541 3.534934 2.602410 3.815538 4.184236 11 12 13 14 15 11 H 0.000000 12 H 1.771732 0.000000 13 H 1.771515 1.760962 0.000000 14 C 3.366270 3.310584 4.077952 0.000000 15 H 3.257583 3.669147 4.385454 1.096555 0.000000 16 H 4.383588 4.302736 4.940840 1.096664 1.767518 17 H 3.638239 3.138808 4.325042 1.094243 1.765743 18 C 3.182196 4.027020 3.361066 3.032099 3.116131 19 C 4.383682 5.223102 4.749733 3.334220 3.292836 20 C 5.363932 6.422476 5.736619 4.676781 4.480518 21 C 5.418209 6.664290 5.668903 5.561573 5.324356 22 C 4.505979 5.787702 4.575972 5.395519 5.222503 23 C 3.284761 4.423281 3.261987 4.281469 4.245020 24 H 2.838919 3.933865 2.499659 4.621762 4.646922 25 H 4.985664 6.327837 4.943633 6.348202 6.152269 26 H 6.402516 7.712899 6.662713 6.597788 6.305379 27 H 6.321224 7.339221 6.766503 5.233486 5.001064 28 H 4.814717 5.415679 5.258327 2.901191 2.950888 29 C 4.478012 2.837989 4.085827 3.787646 4.653079 30 H 5.533771 3.896235 5.178925 4.495425 5.381496 31 H 4.165554 2.438749 3.895996 4.171767 4.851168 32 H 4.083629 2.716227 4.020167 2.761151 3.650792 33 H 5.442198 3.825380 4.321429 5.425502 6.347415 34 H 5.266012 4.183299 3.880868 5.135773 6.077645 16 17 18 19 20 16 H 0.000000 17 H 1.763367 0.000000 18 C 3.323233 4.012748 0.000000 19 C 3.218186 4.422011 1.408068 0.000000 20 C 4.521658 5.769976 2.448602 1.396073 0.000000 21 C 5.608131 6.625209 2.833748 2.418109 1.395733 22 C 5.678168 6.372698 2.448263 2.782170 2.411610 23 C 4.701845 5.181492 1.407734 2.401804 2.782455 24 H 5.214510 5.365595 2.165153 3.396249 3.869974 25 H 6.705660 7.278667 3.427672 3.869495 3.399159 26 H 6.598632 7.669094 3.920823 3.404778 2.158261 27 H 4.891755 6.318808 3.428132 2.155180 1.087344 28 H 2.471420 3.962814 2.166583 1.087960 2.139744 29 C 4.313144 3.100998 5.550067 6.417122 7.787675 30 H 4.862243 3.686162 6.505564 7.262779 8.648487 31 H 4.895569 3.432618 5.869899 6.856216 8.198279 32 H 3.265679 2.037829 4.874139 5.603644 6.993702 33 H 5.864281 5.019105 6.267312 7.279466 8.542960 34 H 5.378436 5.188969 5.001300 5.933455 7.038501 21 22 23 24 25 21 C 0.000000 22 C 1.395628 0.000000 23 C 2.418225 1.396095 0.000000 24 H 3.393563 2.140656 1.087765 0.000000 25 H 2.156631 1.087354 2.155015 2.457220 0.000000 26 H 1.087076 2.158075 3.404794 4.289177 2.487867 27 H 2.156685 3.399112 3.869772 4.957305 4.300775 28 H 3.392997 3.869832 3.396947 4.310691 4.957166 29 C 8.378898 7.754633 6.377081 6.114743 8.464874 30 H 9.326014 8.770433 7.406880 7.187689 9.511727 31 H 8.679328 7.942582 6.549730 6.157236 8.571031 32 H 7.693987 7.198285 5.856034 5.752644 7.994807 33 H 8.929291 8.145254 6.809838 6.364183 8.699429 34 H 7.348198 6.634085 5.448762 5.136513 7.183876 26 27 28 29 30 26 H 0.000000 27 H 2.488060 0.000000 28 H 4.288496 2.455982 0.000000 29 C 9.464905 8.518877 6.191206 0.000000 30 H 10.409971 9.310551 6.920570 1.098650 0.000000 31 H 9.760750 8.990207 6.730730 1.098938 1.758701 32 H 8.778115 7.664205 5.283798 1.090643 1.765242 33 H 9.975800 9.355131 7.239642 2.187179 2.498945 34 H 8.329604 7.840371 6.026694 3.491478 4.086411 31 32 33 34 31 H 0.000000 32 H 1.772913 0.000000 33 H 2.586173 3.100154 0.000000 34 H 4.126156 3.842171 2.272874 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2108268 0.3388922 0.3222946 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.8841398135 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001382 -0.002602 -0.001093 Rot= 1.000000 -0.000148 -0.000024 -0.000509 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) = -796.928452144 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 0.001919016 0.002287499 -0.004401435 2 6 -0.004124677 -0.003028206 0.007543584 3 6 0.006217203 -0.002287662 -0.003840547 4 1 -0.004070129 0.003062122 0.000871672 5 6 -0.000119004 -0.000051216 0.000087415 6 1 0.000015259 -0.000001713 -0.000015017 7 1 0.000003207 -0.000021275 -0.000011763 8 1 0.000015407 0.000033177 -0.000049254 9 14 0.000014655 -0.000129669 0.000048287 10 6 -0.000031561 -0.000068997 0.000009560 11 1 0.000017102 -0.000020850 -0.000033664 12 1 -0.000033069 -0.000000142 -0.000010896 13 1 0.000037475 -0.000017259 0.000035347 14 6 0.000012028 0.000042874 -0.000024394 15 1 -0.000039070 0.000069539 -0.000032438 16 1 0.000117256 0.000027535 0.000022406 17 1 -0.000101393 -0.000011643 0.000033575 18 6 0.000062715 -0.000052212 0.000044579 19 6 -0.000067715 0.000016367 0.000089046 20 6 0.000012559 0.000016316 -0.000026818 21 6 -0.000022363 -0.000037243 0.000016473 22 6 0.000034683 0.000064733 0.000029688 23 6 -0.000026376 0.000056491 -0.000060585 24 1 -0.000022909 -0.000013340 0.000001596 25 1 0.000017322 0.000000533 -0.000004593 26 1 0.000010286 0.000009324 -0.000011491 27 1 0.000014912 0.000000263 -0.000002467 28 1 0.000068696 -0.000051359 -0.000193758 29 6 -0.000017444 0.000030750 -0.000014153 30 1 0.000014281 0.000002969 0.000015240 31 1 -0.000012797 -0.000025012 0.000020047 32 1 0.000063787 0.000051615 -0.000064822 33 1 -0.000007757 0.000025023 0.000025105 34 1 0.000028416 0.000020669 -0.000095525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543584 RMS 0.001389468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004037856 RMS 0.000489722 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= -1.96D-05 DEPred=-4.57D-05 R= 4.29D-01 Trust test= 4.29D-01 RLast= 2.56D-01 DXMaxT set to 1.19D+00 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00097 0.00153 0.00187 0.00301 Eigenvalues --- 0.00507 0.01148 0.01296 0.01786 0.01982 Eigenvalues --- 0.02057 0.02138 0.02171 0.02284 0.02311 Eigenvalues --- 0.02402 0.02410 0.02506 0.02786 0.03036 Eigenvalues --- 0.03065 0.03498 0.04032 0.04489 0.04727 Eigenvalues --- 0.04989 0.05233 0.05294 0.05394 0.05643 Eigenvalues --- 0.06813 0.06938 0.08493 0.10165 0.11791 Eigenvalues --- 0.12136 0.12744 0.13233 0.13516 0.13656 Eigenvalues --- 0.14051 0.14300 0.14379 0.14760 0.15038 Eigenvalues --- 0.15329 0.15635 0.15938 0.15952 0.16042 Eigenvalues --- 0.16191 0.16370 0.16494 0.16697 0.17118 Eigenvalues --- 0.17316 0.18636 0.19566 0.19940 0.20038 Eigenvalues --- 0.21853 0.21956 0.22578 0.23578 0.27218 Eigenvalues --- 0.31198 0.32604 0.33518 0.33634 0.33754 Eigenvalues --- 0.33864 0.33895 0.34031 0.34041 0.34107 Eigenvalues --- 0.34255 0.34397 0.34571 0.34572 0.34775 Eigenvalues --- 0.34815 0.34964 0.35125 0.35129 0.35152 Eigenvalues --- 0.35158 0.35282 0.35553 0.41525 0.41628 Eigenvalues --- 0.44376 0.45531 0.45778 0.46730 0.60651 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.47141647D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62884 0.37116 Iteration 1 RMS(Cart)= 0.06720920 RMS(Int)= 0.00152872 Iteration 2 RMS(Cart)= 0.00249859 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 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 2.53301 -0.00004 -0.00004 0.00004 0.00000 2.53301 R2 2.83736 0.00000 -0.00043 0.00095 0.00052 2.83788 R3 2.06183 -0.00003 0.00004 -0.00016 -0.00013 2.06171 R4 2.88185 -0.00011 0.00062 -0.00084 -0.00022 2.88163 R5 2.06381 0.00001 -0.00016 0.00026 0.00011 2.06392 R6 2.08503 0.00002 -0.00016 0.00017 0.00001 2.08504 R7 2.93772 -0.00004 0.00038 -0.00130 -0.00093 2.93679 R8 3.66855 -0.00008 0.00039 -0.00143 -0.00104 3.66751 R9 2.07437 0.00002 0.00001 0.00009 0.00009 2.07446 R10 2.06543 -0.00001 -0.00011 0.00000 -0.00011 2.06532 R11 2.07331 -0.00006 0.00000 -0.00017 -0.00017 2.07314 R12 3.57866 0.00007 -0.00075 0.00044 -0.00031 3.57835 R13 3.59109 0.00012 0.00031 0.00030 0.00061 3.59170 R14 3.59340 -0.00004 0.00033 -0.00004 0.00029 3.59369 R15 2.07191 -0.00005 -0.00005 -0.00004 -0.00010 2.07182 R16 2.06730 0.00004 -0.00001 0.00007 0.00006 2.06736 R17 2.07122 0.00003 0.00003 0.00009 0.00012 2.07134 R18 2.07219 0.00002 0.00006 0.00012 0.00018 2.07237 R19 2.07239 0.00009 -0.00002 0.00017 0.00016 2.07255 R20 2.06782 0.00006 -0.00001 0.00003 0.00001 2.06783 R21 2.66086 -0.00004 0.00021 0.00036 0.00058 2.66144 R22 2.66023 -0.00007 -0.00024 -0.00099 -0.00124 2.65899 R23 2.63820 0.00000 -0.00023 -0.00046 -0.00068 2.63751 R24 2.05595 0.00009 0.00022 0.00059 0.00081 2.05676 R25 2.63755 0.00002 0.00018 0.00052 0.00069 2.63825 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63736 -0.00002 -0.00019 -0.00052 -0.00071 2.63664 R28 2.05428 0.00000 0.00000 -0.00001 0.00000 2.05427 R29 2.63824 0.00005 0.00026 0.00065 0.00091 2.63915 R30 2.05480 0.00000 0.00000 0.00000 0.00001 2.05481 R31 2.05558 0.00003 -0.00007 -0.00009 -0.00016 2.05542 R32 2.07615 -0.00001 -0.00003 0.00006 0.00003 2.07618 R33 2.07669 0.00002 0.00006 -0.00008 -0.00002 2.07668 R34 2.06102 0.00004 -0.00012 0.00006 -0.00006 2.06096 A1 2.26329 -0.00011 0.00060 -0.00088 -0.00028 2.26301 A2 2.02544 0.00007 -0.00043 0.00067 0.00024 2.02568 A3 1.99177 0.00004 -0.00030 0.00068 0.00038 1.99215 A4 2.32008 -0.00017 0.00079 -0.00091 -0.00013 2.31995 A5 1.99859 0.00020 -0.00066 0.00114 0.00047 1.99907 A6 1.96253 0.00008 -0.00016 -0.00007 -0.00023 1.96230 A7 1.88813 0.00007 0.00157 -0.00323 -0.00166 1.88647 A8 1.87494 0.00061 -0.00139 0.00082 -0.00055 1.87439 A9 2.07734 -0.00058 -0.00193 0.00112 -0.00080 2.07655 A10 1.81891 0.00141 0.00027 -0.00069 -0.00043 1.81849 A11 1.87296 -0.00119 0.00292 -0.00041 0.00252 1.87548 A12 1.91461 -0.00004 -0.00115 0.00205 0.00091 1.91553 A13 1.92500 0.00000 -0.00017 0.00079 0.00062 1.92562 A14 1.95529 0.00002 0.00042 0.00005 0.00047 1.95576 A15 1.94981 0.00001 -0.00013 -0.00099 -0.00111 1.94869 A16 1.88386 -0.00002 0.00002 -0.00042 -0.00039 1.88346 A17 1.87247 0.00000 -0.00018 0.00054 0.00036 1.87284 A18 1.87396 -0.00001 0.00001 0.00004 0.00005 1.87401 A19 1.94481 -0.00007 -0.00292 0.00220 -0.00073 1.94408 A20 1.95413 -0.00005 0.00290 -0.00138 0.00151 1.95564 A21 1.90345 0.00009 0.00070 -0.00076 -0.00007 1.90338 A22 1.93133 0.00010 0.00032 0.00215 0.00247 1.93380 A23 1.87938 0.00001 0.00172 0.00133 0.00305 1.88243 A24 1.84637 -0.00008 -0.00269 -0.00378 -0.00647 1.83990 A25 1.92786 0.00001 0.00157 0.00015 0.00172 1.92957 A26 1.94832 0.00002 -0.00136 0.00134 -0.00002 1.94830 A27 1.95036 -0.00004 -0.00079 -0.00097 -0.00176 1.94861 A28 1.88446 -0.00001 0.00003 -0.00087 -0.00085 1.88361 A29 1.88152 0.00000 0.00051 -0.00016 0.00035 1.88187 A30 1.86828 0.00002 0.00008 0.00047 0.00056 1.86883 A31 1.91287 0.00011 -0.00169 0.00059 -0.00111 1.91176 A32 1.94794 -0.00006 -0.00079 -0.00379 -0.00458 1.94336 A33 1.97873 -0.00003 0.00265 0.00291 0.00555 1.98428 A34 1.87439 -0.00003 -0.00043 -0.00147 -0.00191 1.87249 A35 1.87466 -0.00007 -0.00034 0.00107 0.00072 1.87538 A36 1.87087 0.00008 0.00051 0.00063 0.00115 1.87202 A37 2.11913 -0.00017 -0.00086 -0.00367 -0.00453 2.11460 A38 2.12074 0.00011 0.00085 0.00337 0.00421 2.12495 A39 2.04331 0.00005 0.00001 0.00029 0.00029 2.04360 A40 2.12349 0.00000 0.00009 0.00014 0.00024 2.12372 A41 2.09283 -0.00006 0.00005 -0.00053 -0.00049 2.09234 A42 2.06685 0.00006 -0.00014 0.00041 0.00027 2.06712 A43 2.09487 -0.00002 -0.00009 -0.00033 -0.00042 2.09446 A44 2.09267 0.00002 0.00013 0.00033 0.00046 2.09312 A45 2.09564 0.00000 -0.00004 0.00000 -0.00004 2.09560 A46 2.08614 0.00001 0.00001 0.00005 0.00006 2.08620 A47 2.09859 -0.00001 -0.00004 -0.00017 -0.00022 2.09838 A48 2.09844 0.00000 0.00003 0.00013 0.00017 2.09861 A49 2.09514 0.00001 0.00007 0.00021 0.00028 2.09542 A50 2.09569 -0.00001 -0.00004 -0.00002 -0.00005 2.09564 A51 2.09235 0.00000 -0.00003 -0.00019 -0.00022 2.09213 A52 2.12339 -0.00004 -0.00009 -0.00034 -0.00044 2.12296 A53 2.09125 0.00001 0.00012 0.00009 0.00021 2.09146 A54 2.06853 0.00003 -0.00003 0.00026 0.00023 2.06876 A55 1.92285 -0.00002 -0.00073 0.00187 0.00115 1.92399 A56 1.94816 -0.00001 0.00060 -0.00175 -0.00115 1.94702 A57 1.96926 -0.00002 -0.00008 0.00010 0.00001 1.96927 A58 1.85555 0.00002 0.00001 0.00000 0.00001 1.85556 A59 1.87575 -0.00003 -0.00027 0.00080 0.00052 1.87628 A60 1.88729 0.00006 0.00046 -0.00098 -0.00052 1.88677 D1 0.12771 -0.00091 0.00453 -0.01431 -0.00977 0.11793 D2 -3.08815 0.00115 0.00383 -0.01138 -0.00756 -3.09571 D3 -3.09802 -0.00096 0.00256 -0.00691 -0.00434 -3.10236 D4 -0.03069 0.00110 0.00186 -0.00398 -0.00212 -0.03282 D5 2.12491 -0.00002 0.00255 -0.00970 -0.00715 2.11775 D6 -2.10099 -0.00001 0.00247 -0.00959 -0.00712 -2.10811 D7 0.02854 0.00004 0.00346 -0.01209 -0.00864 0.01990 D8 -0.93387 0.00002 0.00449 -0.01699 -0.01249 -0.94636 D9 1.12342 0.00003 0.00442 -0.01688 -0.01246 1.11096 D10 -3.03024 0.00009 0.00541 -0.01938 -0.01398 -3.04422 D11 -1.39626 0.00404 0.00000 0.00000 0.00000 -1.39626 D12 2.93280 0.00208 -0.00038 0.00193 0.00154 2.93433 D13 0.74549 0.00204 0.00391 -0.00252 0.00139 0.74688 D14 1.81844 0.00201 0.00071 -0.00292 -0.00221 1.81624 D15 -0.13569 0.00005 0.00033 -0.00099 -0.00067 -0.13635 D16 -2.32299 0.00002 0.00463 -0.00544 -0.00081 -2.32380 D17 0.90691 0.00045 0.00260 -0.00452 -0.00192 0.90499 D18 3.00576 0.00044 0.00279 -0.00447 -0.00168 3.00408 D19 -1.17399 0.00045 0.00301 -0.00509 -0.00207 -1.17606 D20 -1.09392 -0.00054 0.00129 -0.00090 0.00039 -1.09353 D21 1.00493 -0.00055 0.00148 -0.00085 0.00063 1.00556 D22 3.10837 -0.00054 0.00170 -0.00147 0.00024 3.10861 D23 -3.09461 0.00012 -0.00171 -0.00099 -0.00270 -3.09731 D24 -0.99576 0.00011 -0.00151 -0.00094 -0.00246 -0.99822 D25 1.10768 0.00012 -0.00129 -0.00156 -0.00285 1.10483 D26 0.46109 0.00061 -0.00456 0.01385 0.00929 0.47038 D27 -1.71247 0.00057 -0.00494 0.01040 0.00546 -1.70701 D28 2.53345 0.00063 -0.00379 0.01635 0.01256 2.54601 D29 2.61034 -0.00075 -0.00132 0.00994 0.00862 2.61896 D30 0.43678 -0.00079 -0.00170 0.00649 0.00479 0.44157 D31 -1.60049 -0.00072 -0.00054 0.01243 0.01189 -1.58860 D32 -1.70703 0.00027 -0.00005 0.00992 0.00988 -1.69715 D33 2.40260 0.00023 -0.00043 0.00647 0.00604 2.40865 D34 0.36533 0.00029 0.00073 0.01241 0.01315 0.37848 D35 2.97097 0.00003 0.00571 0.01066 0.01637 2.98734 D36 -1.21529 0.00004 0.00590 0.01054 0.01645 -1.19884 D37 0.87641 0.00005 0.00453 0.01140 0.01594 0.89234 D38 -1.12591 -0.00001 0.00757 0.01208 0.01965 -1.10626 D39 0.97101 0.00000 0.00776 0.01197 0.01972 0.99073 D40 3.06271 0.00001 0.00639 0.01283 0.01921 3.08192 D41 0.88428 -0.00004 0.00550 0.00946 0.01497 0.89925 D42 2.98120 -0.00003 0.00569 0.00934 0.01504 2.99624 D43 -1.21028 -0.00002 0.00432 0.01021 0.01453 -1.19575 D44 -2.93213 -0.00004 -0.01741 -0.03016 -0.04758 -2.97971 D45 -0.85798 -0.00005 -0.01953 -0.03397 -0.05350 -0.91147 D46 1.25679 -0.00001 -0.01752 -0.03387 -0.05139 1.20540 D47 1.17003 0.00002 -0.01598 -0.03363 -0.04962 1.12041 D48 -3.03901 0.00001 -0.01809 -0.03744 -0.05553 -3.09454 D49 -0.92424 0.00005 -0.01609 -0.03734 -0.05343 -0.97767 D50 -0.86073 -0.00001 -0.01666 -0.03416 -0.05082 -0.91155 D51 1.21342 -0.00001 -0.01877 -0.03797 -0.05673 1.15669 D52 -2.95500 0.00002 -0.01677 -0.03786 -0.05463 -3.00963 D53 1.49775 -0.00008 -0.02840 -0.07216 -0.10056 1.39720 D54 -1.64726 -0.00011 -0.02969 -0.07650 -0.10619 -1.75345 D55 -2.67264 -0.00012 -0.03050 -0.06916 -0.09966 -2.77230 D56 0.46553 -0.00014 -0.03179 -0.07350 -0.10529 0.36024 D57 -0.60697 -0.00003 -0.03067 -0.06797 -0.09864 -0.70561 D58 2.53120 -0.00005 -0.03196 -0.07230 -0.10427 2.42693 D59 -3.13858 -0.00004 -0.00138 -0.00627 -0.00764 3.13696 D60 0.00980 -0.00011 -0.00193 -0.01053 -0.01244 -0.00265 D61 0.00629 -0.00002 -0.00015 -0.00212 -0.00227 0.00401 D62 -3.12852 -0.00008 -0.00069 -0.00638 -0.00707 -3.13559 D63 3.13998 0.00005 0.00156 0.00649 0.00806 -3.13515 D64 -0.00616 0.00002 0.00156 0.00650 0.00807 0.00191 D65 -0.00489 0.00003 0.00032 0.00232 0.00264 -0.00225 D66 3.13215 0.00000 0.00032 0.00233 0.00265 3.13480 D67 -0.00327 0.00000 -0.00009 0.00005 -0.00003 -0.00331 D68 -3.14027 -0.00001 -0.00009 -0.00069 -0.00078 -3.14104 D69 3.13163 0.00006 0.00045 0.00425 0.00470 3.13633 D70 -0.00536 0.00005 0.00045 0.00351 0.00396 -0.00141 D71 -0.00138 0.00002 0.00017 0.00190 0.00206 0.00069 D72 -3.13895 0.00000 0.00001 0.00030 0.00031 -3.13864 D73 3.13561 0.00003 0.00017 0.00264 0.00281 3.13842 D74 -0.00197 0.00001 0.00001 0.00105 0.00106 -0.00091 D75 0.00275 -0.00001 -0.00001 -0.00170 -0.00171 0.00104 D76 -3.13587 -0.00001 -0.00035 -0.00201 -0.00236 -3.13823 D77 3.14032 0.00001 0.00015 -0.00011 0.00004 3.14036 D78 0.00171 0.00000 -0.00019 -0.00042 -0.00061 0.00110 D79 0.00048 -0.00002 -0.00024 -0.00045 -0.00069 -0.00021 D80 -3.13662 0.00001 -0.00025 -0.00046 -0.00070 -3.13732 D81 3.13910 -0.00001 0.00010 -0.00015 -0.00004 3.13906 D82 0.00200 0.00002 0.00010 -0.00015 -0.00005 0.00195 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.221704 0.001800 NO RMS Displacement 0.067467 0.001200 NO Predicted change in Energy=-3.147130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026419 -0.329035 0.218128 2 6 0 1.218471 -0.448333 0.700536 3 6 0 2.085385 0.454001 1.572058 4 1 0 2.517570 1.239187 0.928558 5 6 0 3.312898 -0.382091 2.029580 6 1 0 3.801303 -0.847753 1.163731 7 1 0 4.056646 0.229730 2.546292 8 1 0 3.020925 -1.189289 2.712751 9 14 0 1.282922 1.333621 3.104664 10 6 0 -0.193643 0.352010 3.769377 11 1 0 -0.538191 0.772421 4.721503 12 1 0 -1.035253 0.366900 3.070585 13 1 0 0.063974 -0.699546 3.940600 14 6 0 0.782651 3.125928 2.717598 15 1 0 0.490267 3.633426 3.644746 16 1 0 1.619127 3.689822 2.287267 17 1 0 -0.056645 3.207306 2.020216 18 6 0 2.573971 1.458153 4.495401 19 6 0 3.559885 2.463841 4.486511 20 6 0 4.509209 2.568680 5.504254 21 6 0 4.494555 1.665089 6.568397 22 6 0 3.526983 0.660477 6.604256 23 6 0 2.582384 0.562162 5.580296 24 1 0 1.836900 -0.227950 5.635296 25 1 0 3.505513 -0.046061 7.430506 26 1 0 5.230525 1.745059 7.364439 27 1 0 5.257501 3.356803 5.469021 28 1 0 3.591772 3.184761 3.671743 29 6 0 -0.967890 0.839636 0.273482 30 1 0 -1.250202 1.148655 -0.742331 31 1 0 -1.903404 0.580426 0.788528 32 1 0 -0.535761 1.707908 0.772280 33 1 0 -0.399886 -1.175927 -0.359447 34 1 0 1.700543 -1.403374 0.480638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340410 0.000000 3 C 2.627925 1.524893 0.000000 4 H 3.071793 2.141816 1.103356 0.000000 5 C 3.799370 2.481405 1.554080 2.115026 0.000000 6 H 3.976769 2.654263 2.192184 2.461421 1.097759 7 H 4.733285 3.452799 2.210271 2.450473 1.092922 8 H 4.031065 2.801226 2.208352 3.055193 1.097059 9 Si 3.579230 2.993216 1.940762 2.503739 2.867102 10 C 3.619828 3.471656 3.167425 4.025918 3.982665 11 H 4.664279 4.554588 4.111392 4.893054 4.838412 12 H 3.104607 3.370609 3.462882 4.239307 4.533331 13 H 3.741958 3.448766 3.320657 4.341799 3.782629 14 C 4.340359 4.127205 3.185682 3.125765 4.379694 15 H 5.264007 5.085215 4.116938 4.149701 5.167242 16 H 4.810444 4.450008 3.346559 2.942602 4.417662 17 H 3.969148 4.090375 3.517075 3.419326 4.923177 18 C 5.315180 4.457922 3.129372 3.574003 3.164299 19 C 6.235449 5.319454 3.835055 3.904514 3.767870 20 C 7.543991 6.557975 5.080252 5.164414 4.712916 21 C 8.046220 7.044933 5.677521 5.991465 5.117434 22 C 7.374851 6.435262 5.238688 5.793735 4.696855 23 C 6.029340 5.166568 4.040381 4.701195 3.746045 24 H 5.729562 4.978240 4.127554 4.976865 3.899169 25 H 8.035734 7.119332 6.048821 6.700987 5.414797 26 H 9.110822 8.081778 6.716428 7.002613 6.054980 27 H 8.311262 7.316507 5.803007 5.710282 5.439721 28 H 6.112735 5.259278 3.759644 3.530472 3.936611 29 C 1.501740 2.573211 3.340285 3.568922 4.785566 30 H 2.145622 3.275146 4.118869 4.122642 5.554148 31 H 2.162301 3.288189 4.066981 4.471978 5.447610 32 H 2.171555 2.780620 3.013691 3.093049 4.556432 33 H 1.091008 2.066891 3.544567 4.000411 4.485798 34 H 2.050735 1.092178 2.188411 2.802016 2.458033 6 7 8 9 10 6 H 0.000000 7 H 1.771340 0.000000 8 H 1.767795 1.764665 0.000000 9 Si 3.855886 3.037087 3.088580 0.000000 10 C 4.918172 4.424459 3.718267 1.893581 0.000000 11 H 5.840712 5.112591 4.533288 2.499113 1.096359 12 H 5.338890 5.120657 4.359168 2.511901 1.094002 13 H 4.658390 4.330021 3.238985 2.513641 1.096108 14 C 5.226558 4.374511 4.861172 1.900646 3.123142 15 H 6.099128 5.050822 5.525525 2.491806 3.354245 16 H 5.158858 4.240380 5.094291 2.516517 4.077227 17 H 5.662228 5.105083 5.411200 2.545812 3.351276 18 C 4.233624 2.739777 3.222819 1.901701 3.067629 19 C 4.697425 3.000412 4.096592 2.893348 4.366129 20 C 5.568957 3.798031 4.912211 4.206226 5.480898 21 C 6.000449 4.292942 5.018473 4.735178 5.615860 22 C 5.652373 4.114992 4.338380 4.211423 4.687722 23 C 4.793712 3.389564 3.388616 2.900432 3.321132 24 H 4.923203 3.831278 3.296568 3.024813 2.817997 25 H 6.324766 4.922942 4.878423 5.055329 5.219777 26 H 6.871253 5.185436 5.927135 5.822245 6.654821 27 H 6.191471 4.445557 5.767690 5.047844 6.452328 28 H 4.753440 3.196084 4.514183 3.013152 4.728993 29 C 5.136636 5.548298 5.096785 3.650448 3.613658 30 H 5.756425 6.310476 5.970436 4.609805 4.701753 31 H 5.892720 6.223738 5.575262 4.010544 3.443969 32 H 5.049234 5.140265 4.980883 2.981227 3.307280 33 H 4.480822 5.502715 4.597883 4.596710 4.407303 34 H 2.277833 3.533436 2.602223 3.814584 4.181520 11 12 13 14 15 11 H 0.000000 12 H 1.771171 0.000000 13 H 1.771750 1.761400 0.000000 14 C 3.361436 3.322892 4.080010 0.000000 15 H 3.225288 3.650625 4.363932 1.096652 0.000000 16 H 4.369297 4.324481 4.941514 1.096747 1.766424 17 H 3.668446 3.182586 4.354987 1.094249 1.766292 18 C 3.194824 4.030810 3.356122 3.025042 3.130056 19 C 4.439634 5.245694 4.746202 3.358637 3.391025 20 C 5.414379 6.442953 5.734669 4.686492 4.554487 21 C 5.434741 6.670739 5.668056 5.544451 5.334456 22 C 4.481398 5.778149 4.575714 5.358723 5.178684 23 C 3.243412 4.407275 3.259279 4.243463 4.189985 24 H 2.734377 3.896261 2.497531 4.568687 4.548180 25 H 4.935601 6.308566 4.944763 6.299761 6.079664 26 H 6.419441 7.719875 6.662733 6.579020 6.314435 27 H 6.389668 7.368227 6.764817 5.258128 5.111851 28 H 4.896731 5.450788 5.254092 2.967324 3.133905 29 C 4.469234 2.837571 4.108720 3.776935 4.614857 30 H 5.522861 3.898163 5.203148 4.473614 5.333832 31 H 4.167609 2.450932 3.929945 4.173222 4.817515 32 H 4.058510 2.707398 4.024148 2.744678 3.607134 33 H 5.443459 3.814332 4.351151 5.419646 6.321061 34 H 5.266018 4.162484 3.891666 5.134305 6.070066 16 17 18 19 20 16 H 0.000000 17 H 1.764186 0.000000 18 C 3.281452 4.013255 0.000000 19 C 3.179032 4.440117 1.408373 0.000000 20 C 4.467498 5.778701 2.448715 1.395711 0.000000 21 C 5.540371 6.616480 2.833510 2.417822 1.396100 22 C 5.608319 6.351547 2.447813 2.781735 2.411642 23 C 4.642646 5.160952 1.407078 2.401720 2.782904 24 H 5.158068 5.334350 2.164620 3.396193 3.870343 25 H 6.630851 7.248765 3.427138 3.869066 3.399224 26 H 6.527018 7.658527 3.920583 3.404431 2.158457 27 H 4.844813 6.336935 3.428431 2.155134 1.087345 28 H 2.462354 4.004871 2.166912 1.088388 2.139940 29 C 4.344140 3.080147 5.545444 6.394405 7.768474 30 H 4.885597 3.646134 6.492606 7.225472 8.614356 31 H 4.931814 3.439196 5.878622 6.860748 8.204440 32 H 3.296470 2.008753 4.857411 5.580436 6.970239 33 H 5.895510 4.999334 6.273098 7.239545 8.514945 34 H 5.404737 5.168788 5.006948 5.870223 6.993035 21 22 23 24 25 21 C 0.000000 22 C 1.395252 0.000000 23 C 2.418510 1.396577 0.000000 24 H 3.393731 2.141160 1.087681 0.000000 25 H 2.156263 1.087357 2.155314 2.457668 0.000000 26 H 1.087073 2.157835 3.405152 4.289451 2.487597 27 H 2.156992 3.399063 3.870226 4.957682 4.300741 28 H 3.393380 3.869863 3.396979 4.310651 4.957212 29 C 8.375300 7.766253 6.390909 6.144562 8.486389 30 H 9.312126 8.776797 7.416759 7.217989 9.530973 31 H 8.690067 7.957274 6.563815 6.175314 8.588641 32 H 7.674692 7.184354 5.844021 5.746824 7.983751 33 H 8.945499 8.202795 6.869894 6.468293 8.787042 34 H 7.367684 6.715211 5.536017 5.288734 7.307590 26 27 28 29 30 26 H 0.000000 27 H 2.488183 0.000000 28 H 4.288852 2.456513 0.000000 29 C 9.461597 8.490303 6.151285 0.000000 30 H 10.395924 9.263208 6.861086 1.098667 0.000000 31 H 9.771996 8.994100 6.729966 1.098930 1.758717 32 H 8.758310 7.638070 5.255902 1.090611 1.765570 33 H 9.994603 9.301758 7.155378 2.187630 2.504660 34 H 8.352251 7.758556 5.900074 3.492069 4.088447 31 32 33 34 31 H 0.000000 32 H 1.772548 0.000000 33 H 2.581316 3.100931 0.000000 34 H 4.125372 3.842679 2.273605 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2120323 0.3375660 0.3231881 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.8566339957 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000291 -0.001244 -0.000356 Rot= 1.000000 0.000275 0.000166 0.000415 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) = -796.928450640 A.U. after 12 cycles NFock= 12 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 0.001754367 0.002443576 -0.004000147 2 6 -0.004216960 -0.003214112 0.007250825 3 6 0.006219695 -0.002091303 -0.004042686 4 1 -0.004125081 0.003090378 0.000927132 5 6 -0.000015686 -0.000186306 0.000390441 6 1 -0.000043274 0.000004476 0.000005458 7 1 0.000011483 -0.000031891 0.000003029 8 1 0.000064107 -0.000086882 0.000027010 9 14 0.000127747 0.000049902 -0.000009756 10 6 0.000022530 0.000014436 -0.000061551 11 1 0.000017220 -0.000000101 0.000017507 12 1 0.000041837 0.000008268 -0.000006897 13 1 0.000004432 -0.000030123 -0.000001687 14 6 0.000016504 -0.000000789 0.000035044 15 1 -0.000004807 -0.000019318 0.000001231 16 1 -0.000033586 0.000002368 -0.000022621 17 1 0.000044479 0.000131196 0.000139002 18 6 -0.000065899 0.000012288 -0.000011133 19 6 0.000102207 -0.000008484 -0.000034389 20 6 -0.000005767 -0.000000988 -0.000052979 21 6 0.000040796 -0.000025697 -0.000035232 22 6 -0.000001043 0.000011800 0.000021114 23 6 -0.000006457 -0.000029427 -0.000006284 24 1 0.000020200 0.000029850 0.000017177 25 1 0.000012572 -0.000000771 -0.000003992 26 1 0.000005473 0.000005196 -0.000006653 27 1 -0.000001519 0.000008507 0.000001156 28 1 -0.000031779 0.000060764 0.000109916 29 6 0.000125374 -0.000072286 -0.000116630 30 1 0.000018939 -0.000013578 -0.000009885 31 1 -0.000018151 -0.000040758 0.000014890 32 1 -0.000068610 -0.000143711 -0.000301900 33 1 -0.000039055 -0.000004614 0.000022568 34 1 0.000027711 0.000128134 -0.000259074 ------------------------------------------------------------------- Cartesian Forces: Max 0.007250825 RMS 0.001375986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959452 RMS 0.000501772 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= 1.50D-06 DEPred=-3.15D-05 R=-4.78D-02 Trust test=-4.78D-02 RLast= 3.05D-01 DXMaxT set to 5.94D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00052 0.00106 0.00166 0.00188 0.00302 Eigenvalues --- 0.00524 0.01112 0.01318 0.01979 0.02004 Eigenvalues --- 0.02060 0.02139 0.02173 0.02284 0.02393 Eigenvalues --- 0.02403 0.02483 0.02528 0.02963 0.03059 Eigenvalues --- 0.03290 0.03501 0.04076 0.04496 0.04722 Eigenvalues --- 0.05008 0.05224 0.05309 0.05386 0.05613 Eigenvalues --- 0.06807 0.06954 0.08513 0.10135 0.11801 Eigenvalues --- 0.12151 0.12736 0.13213 0.13521 0.13646 Eigenvalues --- 0.14038 0.14315 0.14384 0.14761 0.15043 Eigenvalues --- 0.15329 0.15635 0.15938 0.15972 0.16044 Eigenvalues --- 0.16214 0.16370 0.16506 0.16745 0.17111 Eigenvalues --- 0.17299 0.18641 0.19563 0.19938 0.20043 Eigenvalues --- 0.21857 0.21955 0.22624 0.23567 0.27516 Eigenvalues --- 0.31241 0.32632 0.33564 0.33643 0.33747 Eigenvalues --- 0.33891 0.33910 0.34032 0.34042 0.34131 Eigenvalues --- 0.34263 0.34400 0.34569 0.34580 0.34777 Eigenvalues --- 0.34818 0.34965 0.35124 0.35129 0.35155 Eigenvalues --- 0.35159 0.35285 0.35538 0.41536 0.41646 Eigenvalues --- 0.45469 0.45778 0.46421 0.46829 0.60867 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.03852312D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42906 0.34381 0.22713 Iteration 1 RMS(Cart)= 0.02712395 RMS(Int)= 0.00027264 Iteration 2 RMS(Cart)= 0.00040102 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53301 0.00010 -0.00002 0.00002 -0.00001 2.53300 R2 2.83788 -0.00028 -0.00056 0.00010 -0.00045 2.83742 R3 2.06171 0.00000 0.00009 -0.00007 0.00003 2.06173 R4 2.88163 0.00042 0.00051 -0.00021 0.00030 2.88193 R5 2.06392 -0.00005 -0.00016 0.00014 -0.00002 2.06389 R6 2.08504 0.00005 -0.00010 0.00005 -0.00005 2.08499 R7 2.93679 0.00031 0.00076 -0.00002 0.00074 2.93753 R8 3.66751 0.00009 0.00083 -0.00026 0.00057 3.66808 R9 2.07446 -0.00003 -0.00005 0.00005 0.00000 2.07447 R10 2.06532 0.00000 -0.00001 0.00004 0.00003 2.06536 R11 2.07314 0.00006 0.00010 -0.00006 0.00004 2.07318 R12 3.57835 -0.00008 -0.00028 0.00012 -0.00017 3.57818 R13 3.59170 0.00007 -0.00016 0.00026 0.00011 3.59181 R14 3.59369 0.00004 0.00004 -0.00015 -0.00011 3.59358 R15 2.07182 0.00000 0.00002 -0.00008 -0.00006 2.07176 R16 2.06736 -0.00002 -0.00004 0.00005 0.00001 2.06738 R17 2.07134 0.00003 -0.00005 0.00005 0.00000 2.07135 R18 2.07237 -0.00001 -0.00007 0.00003 -0.00003 2.07234 R19 2.07255 -0.00002 -0.00010 0.00013 0.00003 2.07258 R20 2.06783 -0.00011 -0.00002 -0.00002 -0.00003 2.06780 R21 2.66144 0.00008 -0.00020 0.00004 -0.00016 2.66128 R22 2.65899 0.00003 0.00056 -0.00019 0.00037 2.65936 R23 2.63751 -0.00004 0.00025 -0.00004 0.00021 2.63772 R24 2.05676 -0.00005 -0.00033 0.00006 -0.00027 2.05648 R25 2.63825 -0.00001 -0.00029 0.00005 -0.00023 2.63801 R26 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R27 2.63664 -0.00001 0.00029 -0.00005 0.00024 2.63688 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63915 0.00001 -0.00036 0.00010 -0.00026 2.63888 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05542 -0.00003 0.00005 0.00003 0.00008 2.05549 R32 2.07618 0.00000 -0.00004 -0.00009 -0.00013 2.07605 R33 2.07668 0.00002 0.00005 0.00008 0.00013 2.07680 R34 2.06096 -0.00028 -0.00004 0.00008 0.00004 2.06100 A1 2.26301 0.00065 0.00053 -0.00041 0.00012 2.26313 A2 2.02568 -0.00029 -0.00040 0.00019 -0.00021 2.02548 A3 1.99215 -0.00036 -0.00040 0.00017 -0.00022 1.99192 A4 2.31995 0.00099 0.00055 -0.00001 0.00054 2.32049 A5 1.99907 -0.00044 -0.00068 0.00015 -0.00053 1.99854 A6 1.96230 -0.00045 0.00003 -0.00006 -0.00003 1.96227 A7 1.88647 0.00000 0.00191 -0.00004 0.00187 1.88834 A8 1.87439 0.00037 -0.00053 0.00035 -0.00018 1.87421 A9 2.07655 0.00003 -0.00072 -0.00047 -0.00119 2.07535 A10 1.81849 0.00166 0.00041 0.00171 0.00211 1.82060 A11 1.87548 -0.00126 0.00035 -0.00029 0.00006 1.87554 A12 1.91553 -0.00055 -0.00123 -0.00092 -0.00214 1.91339 A13 1.92562 -0.00007 -0.00046 0.00008 -0.00039 1.92524 A14 1.95576 0.00003 -0.00001 0.00002 0.00001 1.95577 A15 1.94869 0.00013 0.00056 0.00001 0.00057 1.94926 A16 1.88346 0.00001 0.00024 -0.00020 0.00004 1.88351 A17 1.87284 -0.00004 -0.00032 -0.00002 -0.00033 1.87250 A18 1.87401 -0.00006 -0.00002 0.00010 0.00007 1.87409 A19 1.94408 -0.00022 -0.00137 -0.00046 -0.00183 1.94225 A20 1.95564 0.00031 0.00091 0.00119 0.00211 1.95775 A21 1.90338 -0.00004 0.00047 -0.00051 -0.00004 1.90334 A22 1.93380 0.00000 -0.00121 0.00015 -0.00106 1.93273 A23 1.88243 0.00011 -0.00069 0.00048 -0.00021 1.88221 A24 1.83990 -0.00016 0.00205 -0.00091 0.00114 1.84104 A25 1.92957 0.00000 -0.00002 0.00028 0.00026 1.92983 A26 1.94830 -0.00005 -0.00082 -0.00035 -0.00117 1.94713 A27 1.94861 0.00000 0.00052 0.00008 0.00060 1.94921 A28 1.88361 0.00003 0.00050 0.00001 0.00051 1.88412 A29 1.88187 0.00000 0.00011 -0.00011 0.00000 1.88187 A30 1.86883 0.00001 -0.00027 0.00008 -0.00019 1.86864 A31 1.91176 -0.00008 -0.00040 -0.00010 -0.00050 1.91126 A32 1.94336 0.00001 0.00213 0.00027 0.00241 1.94576 A33 1.98428 0.00020 -0.00155 0.00020 -0.00135 1.98293 A34 1.87249 0.00001 0.00082 -0.00028 0.00054 1.87303 A35 1.87538 -0.00009 -0.00062 -0.00046 -0.00108 1.87430 A36 1.87202 -0.00008 -0.00034 0.00032 -0.00002 1.87200 A37 2.11460 0.00007 0.00206 -0.00077 0.00130 2.11590 A38 2.12495 -0.00003 -0.00189 0.00066 -0.00122 2.12373 A39 2.04360 -0.00004 -0.00016 0.00010 -0.00006 2.04354 A40 2.12372 0.00002 -0.00008 -0.00003 -0.00011 2.12361 A41 2.09234 0.00004 0.00031 -0.00017 0.00014 2.09248 A42 2.06712 -0.00006 -0.00024 0.00020 -0.00004 2.06708 A43 2.09446 0.00001 0.00018 -0.00004 0.00015 2.09461 A44 2.09312 0.00000 -0.00018 0.00010 -0.00009 2.09304 A45 2.09560 -0.00001 0.00000 -0.00006 -0.00006 2.09553 A46 2.08620 0.00000 -0.00003 0.00002 0.00000 2.08620 A47 2.09838 0.00000 0.00010 -0.00006 0.00004 2.09841 A48 2.09861 0.00000 -0.00007 0.00004 -0.00004 2.09857 A49 2.09542 0.00000 -0.00012 0.00000 -0.00011 2.09531 A50 2.09564 0.00000 0.00001 0.00002 0.00003 2.09567 A51 2.09213 0.00000 0.00011 -0.00003 0.00008 2.09221 A52 2.12296 0.00001 0.00019 -0.00006 0.00014 2.12309 A53 2.09146 0.00000 -0.00004 -0.00005 -0.00010 2.09136 A54 2.06876 -0.00002 -0.00015 0.00011 -0.00004 2.06872 A55 1.92399 -0.00009 -0.00110 -0.00031 -0.00141 1.92258 A56 1.94702 -0.00002 0.00102 0.00051 0.00153 1.94855 A57 1.96927 0.00006 -0.00006 -0.00032 -0.00037 1.96890 A58 1.85556 0.00003 0.00000 0.00001 0.00001 1.85557 A59 1.87628 -0.00007 -0.00047 -0.00020 -0.00067 1.87561 A60 1.88677 0.00007 0.00058 0.00031 0.00088 1.88765 D1 0.11793 -0.00069 0.00836 0.00057 0.00893 0.12686 D2 -3.09571 0.00135 0.00666 0.00207 0.00873 -3.08698 D3 -3.10236 -0.00082 0.00405 -0.00012 0.00393 -3.09844 D4 -0.03282 0.00123 0.00235 0.00138 0.00373 -0.02909 D5 2.11775 -0.00003 0.00564 0.00812 0.01376 2.13151 D6 -2.10811 -0.00006 0.00558 0.00826 0.01383 -2.09427 D7 0.01990 0.00007 0.00705 0.00881 0.01585 0.03575 D8 -0.94636 0.00009 0.00988 0.00880 0.01868 -0.92768 D9 1.11096 0.00007 0.00982 0.00894 0.01875 1.12972 D10 -3.04422 0.00020 0.01129 0.00949 0.02078 -3.02344 D11 -1.39626 0.00396 0.00000 0.00000 0.00000 -1.39626 D12 2.93433 0.00187 -0.00111 -0.00211 -0.00323 2.93111 D13 0.74688 0.00226 0.00160 -0.00078 0.00082 0.74770 D14 1.81624 0.00195 0.00169 -0.00148 0.00021 1.81645 D15 -0.13635 -0.00015 0.00058 -0.00359 -0.00301 -0.13937 D16 -2.32380 0.00025 0.00330 -0.00227 0.00103 -2.32278 D17 0.90499 0.00034 0.00269 0.00000 0.00269 0.90767 D18 3.00408 0.00032 0.00267 -0.00019 0.00248 3.00656 D19 -1.17606 0.00036 0.00303 -0.00004 0.00299 -1.17307 D20 -1.09353 -0.00059 0.00057 -0.00089 -0.00032 -1.09385 D21 1.00556 -0.00060 0.00055 -0.00107 -0.00053 1.00503 D22 3.10861 -0.00057 0.00091 -0.00093 -0.00002 3.10859 D23 -3.09731 0.00026 0.00050 -0.00102 -0.00052 -3.09783 D24 -0.99822 0.00024 0.00048 -0.00120 -0.00072 -0.99894 D25 1.10483 0.00027 0.00084 -0.00105 -0.00022 1.10461 D26 0.47038 0.00036 -0.00810 0.00512 -0.00297 0.46740 D27 -1.70701 0.00029 -0.00614 0.00438 -0.00177 -1.70878 D28 2.54601 0.00034 -0.00949 0.00511 -0.00438 2.54163 D29 2.61896 -0.00071 -0.00573 0.00447 -0.00126 2.61770 D30 0.44157 -0.00077 -0.00377 0.00372 -0.00005 0.44152 D31 -1.58860 -0.00073 -0.00712 0.00445 -0.00267 -1.59126 D32 -1.69715 0.00031 -0.00567 0.00586 0.00019 -1.69696 D33 2.40865 0.00025 -0.00371 0.00511 0.00140 2.41005 D34 0.37848 0.00029 -0.00706 0.00585 -0.00121 0.37726 D35 2.98734 -0.00012 -0.00585 -0.00158 -0.00743 2.97991 D36 -1.19884 -0.00011 -0.00578 -0.00161 -0.00739 -1.20623 D37 0.89234 -0.00013 -0.00633 -0.00169 -0.00801 0.88433 D38 -1.10626 0.00012 -0.00659 -0.00025 -0.00684 -1.11310 D39 0.99073 0.00013 -0.00651 -0.00028 -0.00679 0.98394 D40 3.08192 0.00011 -0.00706 -0.00036 -0.00742 3.07450 D41 0.89925 -0.00001 -0.00518 -0.00099 -0.00616 0.89308 D42 2.99624 0.00000 -0.00510 -0.00101 -0.00612 2.99013 D43 -1.19575 -0.00002 -0.00565 -0.00109 -0.00674 -1.20250 D44 -2.97971 -0.00001 0.01651 0.01214 0.02865 -2.95105 D45 -0.91147 -0.00003 0.01859 0.01190 0.03049 -0.88098 D46 1.20540 0.00002 0.01862 0.01267 0.03129 1.23669 D47 1.12041 0.00005 0.01855 0.01174 0.03029 1.15070 D48 -3.09454 0.00003 0.02063 0.01149 0.03213 -3.06241 D49 -0.97767 0.00008 0.02066 0.01227 0.03293 -0.94475 D50 -0.91155 0.00001 0.01882 0.01162 0.03043 -0.88112 D51 1.15669 -0.00001 0.02090 0.01137 0.03227 1.18896 D52 -3.00963 0.00004 0.02093 0.01214 0.03307 -2.97656 D53 1.39720 0.00020 0.04003 -0.00163 0.03840 1.43559 D54 -1.75345 0.00021 0.04246 -0.00235 0.04011 -1.71334 D55 -2.77230 -0.00002 0.03824 -0.00220 0.03603 -2.73627 D56 0.36024 -0.00001 0.04066 -0.00292 0.03774 0.39798 D57 -0.70561 -0.00005 0.03755 -0.00227 0.03528 -0.67033 D58 2.42693 -0.00004 0.03997 -0.00298 0.03699 2.46392 D59 3.13696 0.00003 0.00352 -0.00076 0.00275 3.13971 D60 -0.00265 0.00007 0.00592 -0.00122 0.00471 0.00206 D61 0.00401 0.00002 0.00120 -0.00008 0.00112 0.00514 D62 -3.13559 0.00007 0.00361 -0.00054 0.00308 -3.13252 D63 -3.13515 -0.00003 -0.00365 0.00085 -0.00280 -3.13795 D64 0.00191 -0.00002 -0.00365 0.00070 -0.00296 -0.00105 D65 -0.00225 -0.00002 -0.00131 0.00016 -0.00115 -0.00340 D66 3.13480 -0.00001 -0.00131 0.00000 -0.00131 3.13349 D67 -0.00331 0.00000 -0.00003 -0.00003 -0.00007 -0.00337 D68 -3.14104 0.00002 0.00039 0.00000 0.00039 -3.14065 D69 3.13633 -0.00004 -0.00241 0.00042 -0.00199 3.13434 D70 -0.00141 -0.00003 -0.00199 0.00045 -0.00154 -0.00295 D71 0.00069 -0.00002 -0.00108 0.00007 -0.00101 -0.00032 D72 -3.13864 0.00000 -0.00017 0.00013 -0.00004 -3.13868 D73 3.13842 -0.00004 -0.00150 0.00004 -0.00146 3.13695 D74 -0.00091 -0.00001 -0.00060 0.00010 -0.00050 -0.00140 D75 0.00104 0.00002 0.00097 0.00001 0.00098 0.00202 D76 -3.13823 0.00001 0.00113 -0.00010 0.00103 -3.13719 D77 3.14036 -0.00001 0.00007 -0.00006 0.00001 3.14038 D78 0.00110 -0.00001 0.00023 -0.00016 0.00007 0.00117 D79 -0.00021 0.00001 0.00025 -0.00013 0.00012 -0.00009 D80 -3.13732 -0.00001 0.00025 0.00003 0.00028 -3.13704 D81 3.13906 0.00001 0.00009 -0.00002 0.00007 3.13912 D82 0.00195 0.00000 0.00009 0.00013 0.00022 0.00217 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.087440 0.001800 NO RMS Displacement 0.027129 0.001200 NO Predicted change in Energy=-1.901434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031342 -0.336815 0.227479 2 6 0 1.213449 -0.456938 0.709928 3 6 0 2.084823 0.448262 1.574274 4 1 0 2.520477 1.227895 0.926422 5 6 0 3.307232 -0.391207 2.040531 6 1 0 3.795002 -0.865069 1.178781 7 1 0 4.053005 0.220320 2.554702 8 1 0 3.010034 -1.192622 2.728277 9 14 0 1.285430 1.340077 3.101812 10 6 0 -0.196214 0.367180 3.767782 11 1 0 -0.536239 0.788002 4.721316 12 1 0 -1.038415 0.389552 3.069891 13 1 0 0.053974 -0.686601 3.936320 14 6 0 0.791442 3.132745 2.708125 15 1 0 0.529412 3.652862 3.637331 16 1 0 1.618937 3.685362 2.246873 17 1 0 -0.067554 3.212954 2.035046 18 6 0 2.575128 1.462902 4.493874 19 6 0 3.539499 2.489103 4.507378 20 6 0 4.488925 2.589307 5.525647 21 6 0 4.495980 1.660336 6.567623 22 6 0 3.549056 0.635534 6.581794 23 6 0 2.604337 0.542095 5.557679 24 1 0 1.874999 -0.263982 5.595653 25 1 0 3.543909 -0.090424 7.391300 26 1 0 5.232085 1.736613 7.363904 27 1 0 5.220098 3.393927 5.508234 28 1 0 3.553107 3.231032 3.711367 29 6 0 -0.964837 0.838609 0.265775 30 1 0 -1.256804 1.123533 -0.754271 31 1 0 -1.896110 0.599467 0.798068 32 1 0 -0.520314 1.716407 0.736250 33 1 0 -0.409390 -1.188277 -0.340342 34 1 0 1.691465 -1.415497 0.496635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340407 0.000000 3 C 2.628375 1.525049 0.000000 4 H 3.073861 2.143328 1.103329 0.000000 5 C 3.799498 2.481683 1.554473 2.117006 0.000000 6 H 3.978056 2.655336 2.192251 2.463453 1.097760 7 H 4.733736 3.453252 2.210642 2.452580 1.092940 8 H 4.029437 2.800478 2.209126 3.057000 1.097081 9 Si 3.578777 2.992584 1.941065 2.504046 2.865544 10 C 3.613383 3.466525 3.165625 4.024247 3.979030 11 H 4.659903 4.550002 4.109654 4.892672 4.832122 12 H 3.101791 3.369994 3.463370 4.238277 4.533631 13 H 3.726276 3.436093 3.315347 4.336868 3.776898 14 C 4.343779 4.129976 3.188244 3.129293 4.380995 15 H 5.278167 5.091959 4.116426 4.146544 5.159510 16 H 4.793670 4.436809 3.338900 2.931810 4.417164 17 H 3.983650 4.106704 3.533916 3.444911 4.937529 18 C 5.313642 4.456254 3.129529 3.575602 3.161106 19 C 6.249340 5.339503 3.858006 3.930941 3.799404 20 C 7.554177 6.572633 5.096776 5.184699 4.735599 21 C 8.042554 7.040629 5.675944 5.992726 5.110432 22 C 7.358127 6.413063 5.220566 5.778590 4.662161 23 C 6.010850 5.141335 4.018235 4.682510 3.706136 24 H 5.697081 4.934085 4.089353 4.944093 3.834888 25 H 8.010210 7.085627 6.021371 6.676828 5.364440 26 H 9.106663 8.076911 6.714530 7.003769 6.047394 27 H 8.329611 7.342080 5.829488 5.742181 5.478254 28 H 6.141277 5.299412 3.803529 3.582569 3.996595 29 C 1.501500 2.573062 3.341402 3.568671 4.786729 30 H 2.144343 3.277792 4.128509 4.135635 5.561994 31 H 2.163228 3.285288 4.058717 4.462918 5.440580 32 H 2.171097 2.780298 3.016159 3.085647 4.559966 33 H 1.091022 2.066768 3.544731 4.003336 4.485215 34 H 2.050381 1.092166 2.188523 2.803480 2.458350 6 7 8 9 10 6 H 0.000000 7 H 1.771382 0.000000 8 H 1.767598 1.764745 0.000000 9 Si 3.854694 3.035236 3.086803 0.000000 10 C 4.914383 4.421424 3.713971 1.893492 0.000000 11 H 5.834539 5.106627 4.524503 2.499211 1.096328 12 H 5.339690 5.120217 4.360036 2.510930 1.094009 13 H 4.650931 4.327081 3.233221 2.514023 1.096109 14 C 5.229032 4.375334 4.861209 1.900703 3.121968 15 H 6.092638 5.036877 5.518929 2.491448 3.367380 16 H 5.155822 4.245699 5.095256 2.518434 4.076551 17 H 5.681796 5.119073 5.418599 2.544843 3.334270 18 C 4.230530 2.736516 3.218429 1.901642 3.067271 19 C 4.732368 3.037105 4.123182 2.894253 4.359484 20 C 5.595488 3.824740 4.931064 4.206891 5.475259 21 C 5.992384 4.286421 5.008791 4.735192 5.614984 22 C 5.612918 4.079686 4.299104 4.210779 4.692305 23 C 4.751056 3.349634 3.343553 2.899582 3.328275 24 H 4.853501 3.771690 3.220640 3.023217 2.833620 25 H 6.265661 4.873235 4.821167 5.054381 5.227601 26 H 6.862193 5.178590 5.916669 5.822263 6.653861 27 H 6.238117 4.489681 5.800774 5.048839 6.444129 28 H 4.821882 3.263764 4.564002 3.014901 4.718288 29 C 5.137331 5.549794 5.097981 3.654898 3.616225 30 H 5.762983 6.321327 5.974832 4.623767 4.705941 31 H 5.888850 6.214619 5.568441 3.997241 3.429695 32 H 5.047950 5.143957 4.989386 2.999703 3.334012 33 H 4.482087 5.502581 4.594442 4.594934 4.397906 34 H 2.278851 3.533895 2.601638 3.813790 4.176322 11 12 13 14 15 11 H 0.000000 12 H 1.771482 0.000000 13 H 1.771729 1.761284 0.000000 14 C 3.363554 3.317281 4.079182 0.000000 15 H 3.243155 3.664595 4.375657 1.096633 0.000000 16 H 4.377482 4.312915 4.941397 1.096762 1.766775 17 H 3.649123 3.159916 4.340063 1.094232 1.765560 18 C 3.191837 4.029578 3.359680 3.026353 3.116816 19 C 4.421668 5.237535 4.749746 3.347148 3.342445 20 C 5.398511 6.435926 5.738147 4.680293 4.513827 21 C 5.430750 6.669224 5.671268 5.548632 5.318875 22 C 4.491577 5.782635 4.578447 5.370830 5.185787 23 C 3.259324 4.413842 3.262338 4.256526 4.203561 24 H 2.772220 3.910827 2.499625 4.587992 4.581189 25 H 4.954600 6.316855 4.946914 6.316409 6.098497 26 H 6.415348 7.718309 6.665818 6.583675 6.298769 27 H 6.367535 7.358041 6.768342 5.246125 5.056665 28 H 4.869409 5.437608 5.257603 2.939890 3.053875 29 C 4.476394 2.840798 4.103309 3.783206 4.638986 30 H 5.532978 3.900081 5.195804 4.496713 5.373475 31 H 4.156521 2.437393 3.912215 4.157974 4.823669 32 H 4.091813 2.734017 4.042858 2.759530 3.642533 33 H 5.435269 3.809843 4.330846 5.422765 6.335602 34 H 5.259847 4.163182 3.878672 5.136850 6.074750 16 17 18 19 20 16 H 0.000000 17 H 1.764169 0.000000 18 C 3.301915 4.011519 0.000000 19 C 3.198355 4.432518 1.408291 0.000000 20 C 4.493165 5.773624 2.448666 1.395824 0.000000 21 C 5.571983 6.616700 2.833565 2.417917 1.395977 22 C 5.640776 6.355776 2.447955 2.781908 2.411644 23 C 4.670394 5.165408 1.407274 2.401770 2.782764 24 H 5.184324 5.342333 2.164769 3.396230 3.870241 25 H 6.665374 7.255648 3.427308 3.869236 3.399217 26 H 6.560219 7.659144 3.920639 3.404531 2.158370 27 H 4.867214 6.328906 3.428360 2.155188 1.087350 28 H 2.468234 3.989934 2.166805 1.088245 2.139901 29 C 4.324886 3.094019 5.549587 6.403465 7.776550 30 H 4.882593 3.682429 6.507065 7.249431 8.637087 31 H 4.896665 3.421117 5.864850 6.846571 8.190124 32 H 3.276455 2.032613 4.875014 5.594688 6.985181 33 H 5.878788 5.012999 6.269429 7.253774 8.524873 34 H 5.393269 5.184922 5.004393 5.894674 7.011077 21 22 23 24 25 21 C 0.000000 22 C 1.395379 0.000000 23 C 2.418422 1.396437 0.000000 24 H 3.393710 2.141044 1.087720 0.000000 25 H 2.156396 1.087355 2.155236 2.457587 0.000000 26 H 1.087075 2.157928 3.405052 4.289419 2.487720 27 H 2.156847 3.399065 3.870090 4.957582 4.300726 28 H 3.393272 3.869881 3.396972 4.310650 4.957223 29 C 8.379084 7.765860 6.389928 6.139054 8.483219 30 H 9.326994 8.783638 7.422075 7.214910 9.532622 31 H 8.675945 7.943716 6.550665 6.163086 8.575574 32 H 7.692286 7.204058 5.864182 5.768298 8.004514 33 H 8.938525 8.179949 6.845684 6.427192 8.752837 34 H 7.360907 6.684799 5.502696 5.230646 7.261114 26 27 28 29 30 26 H 0.000000 27 H 2.488040 0.000000 28 H 4.288738 2.456445 0.000000 29 C 9.465289 8.500968 6.165032 0.000000 30 H 10.410875 9.291067 6.893383 1.098599 0.000000 31 H 9.757790 8.979704 6.716131 1.098996 1.758725 32 H 8.775892 7.651028 5.266704 1.090632 1.765098 33 H 9.986823 9.321672 7.186656 2.187274 2.496781 34 H 8.344529 7.790887 5.948987 3.491451 4.087020 31 32 33 34 31 H 0.000000 32 H 1.773186 0.000000 33 H 2.588889 3.099766 0.000000 34 H 4.125728 3.841640 2.272828 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2122396 0.3379715 0.3228448 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.8672338565 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000432 0.000728 0.000039 Rot= 1.000000 -0.000139 -0.000073 -0.000224 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) = -796.928474836 A.U. after 11 cycles NFock= 11 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 0.001926330 0.002363422 -0.004323274 2 6 -0.004050453 -0.003104996 0.007254157 3 6 0.006033959 -0.002225910 -0.003765819 4 1 -0.003985617 0.002982638 0.000896663 5 6 0.000011067 -0.000014228 0.000053654 6 1 -0.000016518 -0.000005419 0.000001347 7 1 -0.000001726 -0.000016400 -0.000005318 8 1 0.000001096 -0.000017131 0.000008961 9 14 0.000041371 0.000024591 0.000014166 10 6 0.000001486 -0.000019762 -0.000007796 11 1 0.000010010 0.000007557 0.000017245 12 1 -0.000002834 -0.000017516 0.000034389 13 1 0.000000994 -0.000008896 0.000005256 14 6 -0.000019213 0.000033207 -0.000030283 15 1 0.000020072 -0.000008505 0.000000440 16 1 -0.000005850 0.000002462 -0.000007406 17 1 -0.000032083 -0.000053360 -0.000016958 18 6 -0.000015788 0.000000959 0.000005980 19 6 0.000033853 0.000002670 -0.000000809 20 6 0.000007793 0.000007100 -0.000030715 21 6 0.000011439 -0.000015419 -0.000007916 22 6 0.000007579 0.000010504 -0.000004449 23 6 0.000001529 -0.000008363 0.000001352 24 1 0.000011404 0.000009770 0.000001448 25 1 0.000011728 0.000002364 -0.000000772 26 1 0.000007900 0.000001514 -0.000008177 27 1 0.000003444 0.000001552 -0.000010311 28 1 0.000000308 0.000002112 0.000007130 29 6 0.000001255 0.000007620 -0.000038970 30 1 -0.000003554 0.000001531 0.000003874 31 1 0.000008441 0.000000389 0.000015478 32 1 0.000018860 0.000033072 -0.000036691 33 1 -0.000014105 -0.000003172 0.000013470 34 1 -0.000024178 0.000024044 -0.000039344 ------------------------------------------------------------------- Cartesian Forces: Max 0.007254157 RMS 0.001356954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003980555 RMS 0.000480696 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= -2.42D-05 DEPred=-1.90D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 9.9974D-01 4.2262D-01 Trust test= 1.27D+00 RLast= 1.41D-01 DXMaxT set to 5.94D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00042 0.00106 0.00150 0.00180 0.00301 Eigenvalues --- 0.00513 0.01063 0.01314 0.01898 0.01983 Eigenvalues --- 0.02058 0.02139 0.02172 0.02284 0.02390 Eigenvalues --- 0.02401 0.02439 0.02514 0.02905 0.03013 Eigenvalues --- 0.03063 0.03514 0.04082 0.04511 0.04694 Eigenvalues --- 0.05012 0.05217 0.05322 0.05385 0.05651 Eigenvalues --- 0.06813 0.06926 0.08539 0.10440 0.11795 Eigenvalues --- 0.12154 0.12735 0.13228 0.13521 0.13652 Eigenvalues --- 0.14030 0.14327 0.14381 0.14776 0.15041 Eigenvalues --- 0.15329 0.15631 0.15939 0.15976 0.16044 Eigenvalues --- 0.16217 0.16370 0.16542 0.16712 0.17125 Eigenvalues --- 0.17376 0.18643 0.19613 0.19943 0.20032 Eigenvalues --- 0.21854 0.21954 0.22532 0.23553 0.27672 Eigenvalues --- 0.31196 0.32654 0.33561 0.33706 0.33752 Eigenvalues --- 0.33889 0.33960 0.34031 0.34041 0.34139 Eigenvalues --- 0.34254 0.34402 0.34567 0.34584 0.34772 Eigenvalues --- 0.34817 0.34969 0.35125 0.35129 0.35154 Eigenvalues --- 0.35159 0.35285 0.35543 0.41537 0.41647 Eigenvalues --- 0.45504 0.45778 0.46702 0.50678 0.61715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.07228147D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92951 -0.09084 0.11322 0.04811 Iteration 1 RMS(Cart)= 0.01316569 RMS(Int)= 0.00009757 Iteration 2 RMS(Cart)= 0.00010809 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53300 -0.00004 0.00000 -0.00003 -0.00003 2.53297 R2 2.83742 0.00000 -0.00011 0.00010 0.00000 2.83742 R3 2.06173 0.00000 0.00002 -0.00008 -0.00005 2.06168 R4 2.88193 -0.00001 0.00010 -0.00013 -0.00003 2.88189 R5 2.06389 -0.00002 -0.00004 0.00004 0.00001 2.06390 R6 2.08499 0.00001 -0.00002 -0.00001 -0.00003 2.08496 R7 2.93753 0.00005 0.00015 0.00001 0.00016 2.93769 R8 3.66808 -0.00003 0.00018 -0.00033 -0.00015 3.66793 R9 2.07447 -0.00001 -0.00001 0.00004 0.00003 2.07449 R10 2.06536 -0.00001 0.00000 0.00003 0.00003 2.06539 R11 2.07318 0.00002 0.00002 -0.00001 0.00002 2.07320 R12 3.57818 0.00003 -0.00004 0.00000 -0.00003 3.57815 R13 3.59181 -0.00001 -0.00007 0.00044 0.00037 3.59218 R14 3.59358 0.00001 0.00000 -0.00015 -0.00014 3.59344 R15 2.07176 0.00001 0.00001 -0.00008 -0.00007 2.07169 R16 2.06738 -0.00002 -0.00001 0.00015 0.00014 2.06751 R17 2.07135 0.00001 -0.00002 0.00004 0.00002 2.07137 R18 2.07234 -0.00001 -0.00002 -0.00001 -0.00003 2.07231 R19 2.07258 0.00000 -0.00003 0.00013 0.00010 2.07268 R20 2.06780 0.00003 0.00000 -0.00006 -0.00006 2.06774 R21 2.66128 0.00002 -0.00005 0.00000 -0.00005 2.66123 R22 2.65936 0.00000 0.00014 -0.00019 -0.00005 2.65932 R23 2.63772 -0.00002 0.00007 -0.00005 0.00002 2.63774 R24 2.05648 -0.00001 -0.00008 0.00007 -0.00002 2.05647 R25 2.63801 0.00001 -0.00007 0.00007 -0.00001 2.63801 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05480 R27 2.63688 -0.00001 0.00007 -0.00002 0.00005 2.63693 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63888 0.00000 -0.00009 0.00007 -0.00002 2.63886 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05549 -0.00001 0.00001 0.00003 0.00005 2.05554 R32 2.07605 0.00000 0.00000 -0.00012 -0.00012 2.07593 R33 2.07680 -0.00001 0.00000 0.00006 0.00007 2.07687 R34 2.06100 0.00002 -0.00001 0.00016 0.00015 2.06114 A1 2.26313 -0.00003 0.00012 -0.00143 -0.00132 2.26181 A2 2.02548 0.00002 -0.00008 0.00061 0.00053 2.02600 A3 1.99192 0.00001 -0.00008 0.00077 0.00068 1.99261 A4 2.32049 -0.00009 0.00008 -0.00112 -0.00104 2.31946 A5 1.99854 0.00014 -0.00013 0.00049 0.00036 1.99890 A6 1.96227 0.00006 0.00002 0.00053 0.00055 1.96282 A7 1.88834 0.00002 0.00034 0.00060 0.00094 1.88928 A8 1.87421 0.00062 -0.00008 -0.00007 -0.00015 1.87406 A9 2.07535 -0.00046 -0.00004 -0.00112 -0.00116 2.07419 A10 1.82060 0.00140 -0.00004 -0.00008 -0.00013 1.82047 A11 1.87554 -0.00115 -0.00003 0.00214 0.00211 1.87764 A12 1.91339 -0.00016 -0.00015 -0.00132 -0.00147 1.91192 A13 1.92524 -0.00001 -0.00010 0.00006 -0.00003 1.92521 A14 1.95577 0.00002 -0.00002 -0.00001 -0.00003 1.95575 A15 1.94926 0.00001 0.00012 0.00008 0.00021 1.94947 A16 1.88351 0.00000 0.00006 -0.00015 -0.00009 1.88342 A17 1.87250 0.00000 -0.00006 -0.00006 -0.00012 1.87238 A18 1.87409 -0.00001 -0.00001 0.00006 0.00005 1.87414 A19 1.94225 0.00000 -0.00013 -0.00165 -0.00178 1.94047 A20 1.95775 -0.00003 -0.00002 0.00265 0.00263 1.96038 A21 1.90334 0.00000 0.00010 -0.00097 -0.00086 1.90248 A22 1.93273 0.00000 -0.00028 -0.00010 -0.00038 1.93235 A23 1.88221 -0.00003 -0.00025 0.00121 0.00095 1.88317 A24 1.84104 0.00005 0.00061 -0.00116 -0.00055 1.84049 A25 1.92983 -0.00002 -0.00009 0.00069 0.00060 1.93043 A26 1.94713 0.00005 -0.00009 -0.00071 -0.00080 1.94633 A27 1.94921 -0.00001 0.00014 -0.00003 0.00011 1.94932 A28 1.88412 -0.00001 0.00010 0.00008 0.00018 1.88430 A29 1.88187 0.00000 0.00001 0.00002 0.00003 1.88190 A30 1.86864 -0.00002 -0.00007 -0.00005 -0.00012 1.86852 A31 1.91126 -0.00001 -0.00001 -0.00058 -0.00059 1.91067 A32 1.94576 0.00003 0.00047 0.00091 0.00138 1.94714 A33 1.98293 -0.00008 -0.00046 -0.00039 -0.00085 1.98209 A34 1.87303 0.00000 0.00021 -0.00019 0.00002 1.87305 A35 1.87430 0.00004 -0.00008 -0.00052 -0.00060 1.87369 A36 1.87200 0.00003 -0.00012 0.00074 0.00063 1.87262 A37 2.11590 0.00001 0.00053 -0.00109 -0.00056 2.11534 A38 2.12373 0.00000 -0.00048 0.00089 0.00040 2.12413 A39 2.04354 -0.00001 -0.00004 0.00020 0.00016 2.04370 A40 2.12361 0.00001 -0.00002 -0.00007 -0.00008 2.12353 A41 2.09248 0.00000 0.00007 -0.00031 -0.00024 2.09225 A42 2.06708 -0.00001 -0.00006 0.00038 0.00032 2.06740 A43 2.09461 0.00000 0.00005 -0.00008 -0.00003 2.09457 A44 2.09304 0.00000 -0.00005 0.00013 0.00008 2.09312 A45 2.09553 0.00000 0.00001 -0.00005 -0.00005 2.09549 A46 2.08620 0.00000 -0.00001 0.00008 0.00007 2.08627 A47 2.09841 0.00000 0.00003 -0.00007 -0.00004 2.09837 A48 2.09857 0.00000 -0.00002 -0.00001 -0.00003 2.09854 A49 2.09531 0.00000 -0.00003 -0.00001 -0.00004 2.09527 A50 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A51 2.09221 0.00000 0.00003 0.00002 0.00005 2.09226 A52 2.12309 0.00000 0.00005 -0.00012 -0.00007 2.12302 A53 2.09136 0.00000 -0.00001 -0.00010 -0.00011 2.09125 A54 2.06872 0.00000 -0.00004 0.00022 0.00018 2.06890 A55 1.92258 -0.00001 -0.00018 -0.00015 -0.00033 1.92225 A56 1.94855 0.00000 0.00015 0.00089 0.00104 1.94959 A57 1.96890 0.00000 0.00001 -0.00088 -0.00087 1.96803 A58 1.85557 0.00001 0.00000 0.00006 0.00006 1.85563 A59 1.87561 -0.00002 -0.00007 -0.00024 -0.00031 1.87530 A60 1.88765 0.00002 0.00008 0.00034 0.00042 1.88808 D1 0.12686 -0.00090 0.00154 0.00289 0.00443 0.13129 D2 -3.08698 0.00112 0.00110 0.00097 0.00207 -3.08491 D3 -3.09844 -0.00094 0.00076 0.00206 0.00282 -3.09562 D4 -0.02909 0.00107 0.00032 0.00014 0.00046 -0.02863 D5 2.13151 -0.00001 0.00051 0.01179 0.01230 2.14382 D6 -2.09427 -0.00001 0.00049 0.01232 0.01281 -2.08146 D7 0.03575 0.00002 0.00072 0.01278 0.01351 0.04926 D8 -0.92768 0.00003 0.00128 0.01260 0.01389 -0.91379 D9 1.12972 0.00003 0.00126 0.01314 0.01440 1.14411 D10 -3.02344 0.00006 0.00149 0.01360 0.01509 -3.00835 D11 -1.39626 0.00398 0.00000 0.00000 0.00000 -1.39626 D12 2.93111 0.00205 -0.00007 -0.00015 -0.00022 2.93089 D13 0.74770 0.00208 0.00023 0.00260 0.00283 0.75053 D14 1.81645 0.00199 0.00043 0.00189 0.00233 1.81877 D15 -0.13937 0.00007 0.00036 0.00174 0.00210 -0.13726 D16 -2.32278 0.00009 0.00066 0.00449 0.00515 -2.31762 D17 0.90767 0.00039 0.00046 -0.00025 0.00021 0.90788 D18 3.00656 0.00039 0.00046 -0.00040 0.00006 3.00662 D19 -1.17307 0.00040 0.00051 -0.00027 0.00025 -1.17282 D20 -1.09385 -0.00054 0.00013 -0.00086 -0.00073 -1.09458 D21 1.00503 -0.00054 0.00013 -0.00100 -0.00088 1.00416 D22 3.10859 -0.00054 0.00018 -0.00087 -0.00069 3.10790 D23 -3.09783 0.00014 0.00025 -0.00268 -0.00243 -3.10026 D24 -0.99894 0.00014 0.00025 -0.00283 -0.00258 -1.00152 D25 1.10461 0.00015 0.00031 -0.00270 -0.00239 1.10222 D26 0.46740 0.00062 -0.00188 0.00661 0.00472 0.47213 D27 -1.70878 0.00063 -0.00140 0.00600 0.00461 -1.70417 D28 2.54163 0.00058 -0.00221 0.00648 0.00427 2.54590 D29 2.61770 -0.00069 -0.00147 0.00844 0.00697 2.62467 D30 0.44152 -0.00068 -0.00099 0.00784 0.00685 0.44837 D31 -1.59126 -0.00073 -0.00180 0.00832 0.00652 -1.58475 D32 -1.69696 0.00027 -0.00161 0.00880 0.00719 -1.68977 D33 2.41005 0.00028 -0.00113 0.00820 0.00707 2.41712 D34 0.37726 0.00023 -0.00194 0.00868 0.00674 0.38400 D35 2.97991 0.00000 -0.00138 -0.00091 -0.00229 2.97762 D36 -1.20623 0.00001 -0.00137 -0.00081 -0.00218 -1.20841 D37 0.88433 0.00001 -0.00142 -0.00138 -0.00280 0.88153 D38 -1.11310 -0.00003 -0.00171 0.00124 -0.00046 -1.11356 D39 0.98394 -0.00002 -0.00170 0.00134 -0.00035 0.98359 D40 3.07450 -0.00002 -0.00175 0.00077 -0.00098 3.07353 D41 0.89308 0.00001 -0.00127 0.00048 -0.00078 0.89230 D42 2.99013 0.00002 -0.00126 0.00058 -0.00067 2.98945 D43 -1.20250 0.00002 -0.00131 0.00001 -0.00129 -1.20379 D44 -2.95105 -0.00001 0.00340 0.02204 0.02544 -2.92561 D45 -0.88098 0.00000 0.00395 0.02199 0.02594 -0.85504 D46 1.23669 0.00000 0.00381 0.02337 0.02718 1.26387 D47 1.15070 0.00000 0.00380 0.02231 0.02611 1.17681 D48 -3.06241 0.00001 0.00435 0.02226 0.02661 -3.03581 D49 -0.94475 0.00001 0.00421 0.02364 0.02785 -0.91690 D50 -0.88112 0.00001 0.00389 0.02158 0.02548 -0.85564 D51 1.18896 0.00002 0.00444 0.02154 0.02598 1.21494 D52 -2.97656 0.00002 0.00431 0.02291 0.02722 -2.94934 D53 1.43559 0.00001 0.00984 -0.00101 0.00883 1.44442 D54 -1.71334 0.00001 0.01046 -0.00171 0.00874 -1.70460 D55 -2.73627 -0.00001 0.00959 -0.00284 0.00674 -2.72953 D56 0.39798 0.00000 0.01021 -0.00355 0.00666 0.40464 D57 -0.67033 0.00001 0.00945 -0.00297 0.00648 -0.66385 D58 2.46392 0.00001 0.01007 -0.00368 0.00640 2.47032 D59 3.13971 0.00001 0.00086 -0.00068 0.00018 3.13989 D60 0.00206 0.00001 0.00143 -0.00109 0.00033 0.00239 D61 0.00514 0.00000 0.00027 -0.00001 0.00026 0.00539 D62 -3.13252 0.00001 0.00083 -0.00042 0.00041 -3.13210 D63 -3.13795 -0.00001 -0.00090 0.00080 -0.00011 -3.13805 D64 -0.00105 0.00000 -0.00089 0.00078 -0.00011 -0.00116 D65 -0.00340 0.00000 -0.00030 0.00011 -0.00019 -0.00359 D66 3.13349 0.00000 -0.00029 0.00010 -0.00020 3.13329 D67 -0.00337 0.00000 0.00000 -0.00009 -0.00009 -0.00347 D68 -3.14065 0.00000 0.00009 -0.00003 0.00005 -3.14060 D69 3.13434 0.00000 -0.00056 0.00031 -0.00025 3.13409 D70 -0.00295 0.00000 -0.00047 0.00037 -0.00010 -0.00305 D71 -0.00032 0.00000 -0.00024 0.00010 -0.00014 -0.00046 D72 -3.13868 0.00000 -0.00005 0.00015 0.00011 -3.13857 D73 3.13695 -0.00001 -0.00033 0.00004 -0.00029 3.13666 D74 -0.00140 0.00000 -0.00013 0.00009 -0.00004 -0.00145 D75 0.00202 0.00000 0.00021 0.00000 0.00021 0.00223 D76 -3.13719 0.00000 0.00026 -0.00004 0.00022 -3.13697 D77 3.14038 0.00000 0.00001 -0.00005 -0.00004 3.14034 D78 0.00117 0.00000 0.00007 -0.00010 -0.00003 0.00114 D79 -0.00009 0.00000 0.00007 -0.00011 -0.00004 -0.00013 D80 -3.13704 0.00000 0.00006 -0.00009 -0.00003 -3.13708 D81 3.13912 0.00000 0.00002 -0.00007 -0.00005 3.13907 D82 0.00217 0.00000 0.00001 -0.00005 -0.00004 0.00213 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.052986 0.001800 NO RMS Displacement 0.013166 0.001200 NO Predicted change in Energy=-4.635760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031626 -0.332261 0.226092 2 6 0 1.211333 -0.458685 0.711593 3 6 0 2.084610 0.443906 1.576717 4 1 0 2.526249 1.220675 0.929505 5 6 0 3.301521 -0.400857 2.048046 6 1 0 3.789477 -0.878580 1.188517 7 1 0 4.048849 0.207903 2.563281 8 1 0 2.998524 -1.199721 2.736242 9 14 0 1.284422 1.337549 3.102667 10 6 0 -0.195436 0.361750 3.768312 11 1 0 -0.536127 0.780624 4.722425 12 1 0 -1.037535 0.383954 3.070180 13 1 0 0.056163 -0.691965 3.935223 14 6 0 0.786617 3.129687 2.710426 15 1 0 0.549689 3.655752 3.643001 16 1 0 1.603160 3.677776 2.224775 17 1 0 -0.089709 3.207887 2.059876 18 6 0 2.575008 1.463058 4.493562 19 6 0 3.531853 2.496203 4.509857 20 6 0 4.482283 2.598838 5.526961 21 6 0 4.497774 1.665422 6.564860 22 6 0 3.558174 0.633833 6.576315 23 6 0 2.612456 0.537976 5.553359 24 1 0 1.888842 -0.273382 5.588952 25 1 0 3.559552 -0.095494 7.382801 26 1 0 5.234617 1.743621 7.360275 27 1 0 5.207563 3.408825 5.511960 28 1 0 3.538339 3.241620 3.717034 29 6 0 -0.955300 0.851109 0.257053 30 1 0 -1.253128 1.125219 -0.764192 31 1 0 -1.884237 0.627506 0.800144 32 1 0 -0.498641 1.731049 0.711825 33 1 0 -0.414648 -1.183187 -0.339142 34 1 0 1.683899 -1.420968 0.502959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340389 0.000000 3 C 2.627751 1.525032 0.000000 4 H 3.073943 2.144001 1.103313 0.000000 5 C 3.799223 2.481599 1.554558 2.116967 0.000000 6 H 3.978136 2.655296 2.192314 2.463677 1.097775 7 H 4.733341 3.453200 2.210711 2.452192 1.092958 8 H 4.029287 2.800427 2.209355 3.057067 1.097089 9 Si 3.577001 2.991494 1.940985 2.505679 2.864083 10 C 3.613283 3.463474 3.163613 4.025438 3.971095 11 H 4.659404 4.547118 4.108177 4.894695 4.824493 12 H 3.100589 3.366063 3.461475 4.240654 4.526377 13 H 3.727567 3.432293 3.311699 4.335189 3.765439 14 C 4.338955 4.129423 3.191160 3.137249 4.385001 15 H 5.283696 5.095048 4.116001 4.147222 5.154856 16 H 4.769451 4.421941 3.333120 2.926972 4.421642 17 H 3.987328 4.117564 3.549746 3.474189 4.952132 18 C 5.313098 4.456007 3.128441 3.572622 3.159517 19 C 6.248939 5.342563 3.861314 3.931556 3.808743 20 C 7.554200 6.575358 5.098726 5.182857 4.742913 21 C 8.042773 7.040828 5.674243 5.986814 5.109025 22 C 7.358351 6.410633 5.215692 5.770244 4.652061 23 C 6.010680 5.138014 4.012625 4.674777 3.693703 24 H 5.696660 4.927676 4.080546 4.934465 3.814436 25 H 8.010687 7.081741 6.014733 6.666711 5.349713 26 H 9.107094 8.077248 6.712775 6.997394 6.046108 27 H 8.329780 7.346496 5.833500 5.742503 5.490480 28 H 6.140354 5.304704 3.810707 3.588713 4.013632 29 C 1.501498 2.572250 3.338919 3.565103 4.784935 30 H 2.144056 3.280284 4.133344 4.142633 5.566185 31 H 2.163991 3.281800 4.048273 4.452075 5.432023 32 H 2.170550 2.778300 3.012965 3.075358 4.557603 33 H 1.090995 2.067066 3.544607 4.004609 4.485601 34 H 2.050602 1.092170 2.188899 2.805312 2.458580 6 7 8 9 10 6 H 0.000000 7 H 1.771354 0.000000 8 H 1.767538 1.764796 0.000000 9 Si 3.853634 3.034649 3.083854 0.000000 10 C 4.906455 4.414717 3.701992 1.893475 0.000000 11 H 5.826861 5.100188 4.512255 2.499636 1.096292 12 H 5.332419 5.114611 4.348484 2.510355 1.094081 13 H 4.638626 4.316658 3.217586 2.514100 1.096119 14 C 5.234461 4.381853 4.861788 1.900901 3.121703 15 H 6.089407 5.029670 5.513132 2.491156 3.379551 16 H 5.158895 4.258639 5.098884 2.519713 4.075964 17 H 5.701453 5.136242 5.424174 2.544369 3.321209 18 C 4.228655 2.733790 3.218374 1.901566 3.068261 19 C 4.742027 3.048402 4.134006 2.893719 4.358723 20 C 5.603080 3.832471 4.941529 4.206468 5.475260 21 C 5.989882 4.282351 5.011498 4.734967 5.616624 22 C 5.600826 4.065294 4.292003 4.210866 4.695582 23 C 4.737495 3.333578 3.332385 2.899808 3.331923 24 H 4.831408 3.748593 3.198039 3.023580 2.839425 25 H 6.247818 4.853785 4.808802 5.054638 5.231972 26 H 6.859661 5.174516 5.919886 5.822040 6.655617 27 H 6.251796 4.503690 5.815768 5.048357 6.443398 28 H 4.840714 3.285605 4.580269 3.013814 4.715650 29 C 5.135403 5.547424 5.097549 3.653833 3.625715 30 H 5.766815 6.326493 5.977870 4.629994 4.716481 31 H 5.883040 6.203727 5.561348 3.980725 3.425303 32 H 5.042357 5.140772 4.991778 3.008369 3.362890 33 H 4.483437 5.502909 4.594345 4.592058 4.393867 34 H 2.279832 3.534280 2.600911 3.811493 4.168035 11 12 13 14 15 11 H 0.000000 12 H 1.771630 0.000000 13 H 1.771726 1.761272 0.000000 14 C 3.363910 3.316022 4.079059 0.000000 15 H 3.257379 3.681313 4.385386 1.096619 0.000000 16 H 4.382727 4.305490 4.940999 1.096814 1.766819 17 H 3.630436 3.145423 4.329787 1.094201 1.765133 18 C 3.193314 4.030006 3.361614 3.025817 3.103752 19 C 4.420052 5.235797 4.751320 3.342989 3.315011 20 C 5.397928 6.435051 5.740519 4.676817 4.486833 21 C 5.433009 6.670427 5.674520 5.547380 5.299627 22 C 4.496860 5.785841 4.582268 5.371770 5.175646 23 C 3.265410 4.417277 3.265847 4.258277 4.198215 24 H 2.782493 3.916629 2.503746 4.591481 4.584556 25 H 4.961830 6.321533 4.951293 6.318389 6.092391 26 H 6.417717 7.719682 6.669291 6.582323 6.278768 27 H 6.365593 7.356180 6.770488 5.241304 5.024915 28 H 4.865037 5.433534 5.257970 2.932194 3.018115 29 C 4.485557 2.852837 4.114982 3.774286 4.647113 30 H 5.543988 3.911312 5.205853 4.500158 5.392318 31 H 4.150318 2.435012 3.915978 4.128383 4.814156 32 H 4.121848 2.768918 4.070517 2.757260 3.659955 33 H 5.430541 3.803603 4.328182 5.416991 6.340563 34 H 5.251611 4.153862 3.867998 5.136778 6.076132 16 17 18 19 20 16 H 0.000000 17 H 1.764593 0.000000 18 C 3.316151 4.008487 0.000000 19 C 3.215210 4.429967 1.408264 0.000000 20 C 4.511972 5.770158 2.448594 1.395834 0.000000 21 C 5.591484 6.612040 2.833418 2.417899 1.395973 22 C 5.658937 6.350671 2.447875 2.781971 2.411715 23 C 4.685776 5.160867 1.407249 2.401841 2.782823 24 H 5.197206 5.337441 2.164701 3.396253 3.870327 25 H 6.683582 7.250031 3.427260 3.869298 3.399265 26 H 6.580410 7.654198 3.920495 3.404507 2.158342 27 H 4.885657 6.326005 3.428336 2.155248 1.087352 28 H 2.482335 3.988739 2.166630 1.088236 2.140102 29 C 4.290419 3.090926 5.548474 6.397439 7.771345 30 H 4.858791 3.696811 6.512506 7.251981 8.639740 31 H 4.847232 3.386093 5.850158 6.825542 8.170773 32 H 3.239804 2.040960 4.880642 5.590652 6.981991 33 H 5.854416 5.014220 6.268627 7.254349 8.526126 34 H 5.382227 5.195765 5.003658 5.900372 7.016437 21 22 23 24 25 21 C 0.000000 22 C 1.395406 0.000000 23 C 2.418407 1.396427 0.000000 24 H 3.393801 2.141166 1.087744 0.000000 25 H 2.156412 1.087354 2.155256 2.457806 0.000000 26 H 1.087077 2.157935 3.405032 4.289533 2.487708 27 H 2.156815 3.399106 3.870151 4.957670 4.300725 28 H 3.393380 3.869940 3.396916 4.310471 4.957280 29 C 8.377801 7.768637 6.393575 6.146769 8.488594 30 H 9.331650 8.790513 7.429606 7.224299 9.540729 31 H 8.662522 7.936247 6.543800 6.162824 8.572569 32 H 7.695875 7.214837 5.877313 5.788280 8.019171 33 H 8.939335 8.179757 6.844512 6.424649 8.752471 34 H 7.361409 6.679877 5.496019 5.217880 7.253080 26 27 28 29 30 26 H 0.000000 27 H 2.487952 0.000000 28 H 4.288889 2.456833 0.000000 29 C 9.464006 8.493341 6.154576 0.000000 30 H 10.415383 9.292226 6.893380 1.098535 0.000000 31 H 9.744696 8.957152 6.689257 1.099031 1.758739 32 H 8.779082 7.643101 5.254551 1.090711 1.764910 33 H 9.988064 9.323692 7.187321 2.187719 2.492479 34 H 8.345357 7.799563 5.958938 3.491158 4.088383 31 32 33 34 31 H 0.000000 32 H 1.773551 0.000000 33 H 2.595433 3.099090 0.000000 34 H 4.125065 3.839573 2.273671 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2130290 0.3381928 0.3227710 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.9623606430 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000469 -0.000308 -0.000367 Rot= 1.000000 -0.000094 -0.000030 -0.000232 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) = -796.928480967 A.U. after 10 cycles NFock= 10 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 0.002017915 0.002378559 -0.004446947 2 6 -0.004130807 -0.003110351 0.007319146 3 6 0.006102514 -0.002331846 -0.003763158 4 1 -0.004026625 0.003042297 0.000910815 5 6 0.000080761 0.000002362 -0.000016719 6 1 -0.000026872 -0.000007264 0.000003806 7 1 -0.000024802 -0.000019907 -0.000011490 8 1 -0.000009110 -0.000017756 0.000001363 9 14 0.000020380 0.000048197 0.000041678 10 6 0.000001940 -0.000030707 -0.000018064 11 1 0.000004256 0.000022684 0.000024579 12 1 -0.000002675 -0.000023091 0.000052200 13 1 0.000005738 -0.000001854 0.000016689 14 6 -0.000039690 0.000072793 -0.000059166 15 1 0.000029256 -0.000025903 0.000005517 16 1 -0.000004765 -0.000007861 0.000003653 17 1 -0.000041129 -0.000105001 -0.000071100 18 6 -0.000013060 0.000007747 0.000015027 19 6 0.000021606 -0.000015598 -0.000005624 20 6 0.000013606 0.000007382 -0.000020859 21 6 0.000008713 -0.000000888 -0.000002253 22 6 0.000000154 0.000003672 -0.000016158 23 6 0.000004196 -0.000007263 0.000016820 24 1 0.000012980 0.000005179 0.000011012 25 1 0.000010565 0.000002065 0.000000591 26 1 0.000008520 -0.000001852 -0.000009217 27 1 0.000004709 -0.000000181 -0.000017697 28 1 0.000011744 0.000002378 0.000003543 29 6 -0.000011217 0.000036578 -0.000039450 30 1 -0.000013181 0.000000312 0.000005610 31 1 0.000015420 0.000009267 0.000022567 32 1 0.000014518 0.000061656 0.000023662 33 1 -0.000010418 -0.000010791 0.000011952 34 1 -0.000035141 0.000014986 0.000007672 ------------------------------------------------------------------- Cartesian Forces: Max 0.007319146 RMS 0.001375609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004048794 RMS 0.000490685 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= -6.13D-06 DEPred=-4.64D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 9.9974D-01 2.7235D-01 Trust test= 1.32D+00 RLast= 9.08D-02 DXMaxT set to 5.94D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00030 0.00113 0.00117 0.00176 0.00304 Eigenvalues --- 0.00490 0.00874 0.01314 0.01813 0.01986 Eigenvalues --- 0.02060 0.02139 0.02173 0.02284 0.02391 Eigenvalues --- 0.02404 0.02488 0.02539 0.02777 0.02982 Eigenvalues --- 0.03110 0.03527 0.04067 0.04525 0.04678 Eigenvalues --- 0.05001 0.05212 0.05311 0.05385 0.05646 Eigenvalues --- 0.06832 0.06924 0.08543 0.10696 0.11834 Eigenvalues --- 0.12149 0.12732 0.13221 0.13529 0.13648 Eigenvalues --- 0.14066 0.14338 0.14380 0.14950 0.15042 Eigenvalues --- 0.15330 0.15658 0.15956 0.15972 0.16048 Eigenvalues --- 0.16231 0.16366 0.16617 0.16700 0.17130 Eigenvalues --- 0.17486 0.18679 0.19587 0.19950 0.20024 Eigenvalues --- 0.21859 0.21958 0.22557 0.23548 0.27619 Eigenvalues --- 0.31165 0.32701 0.33563 0.33683 0.33765 Eigenvalues --- 0.33888 0.33952 0.34033 0.34041 0.34154 Eigenvalues --- 0.34248 0.34410 0.34560 0.34611 0.34760 Eigenvalues --- 0.34819 0.34987 0.35126 0.35129 0.35157 Eigenvalues --- 0.35160 0.35290 0.35541 0.41538 0.41647 Eigenvalues --- 0.45500 0.45779 0.46696 0.50409 0.61534 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.68658412D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.84873 -1.96513 0.36350 -0.18583 -0.06127 Iteration 1 RMS(Cart)= 0.03293692 RMS(Int)= 0.00028545 Iteration 2 RMS(Cart)= 0.00040426 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53297 -0.00006 -0.00006 -0.00010 -0.00016 2.53281 R2 2.83742 0.00007 0.00025 -0.00013 0.00012 2.83754 R3 2.06168 0.00000 -0.00014 0.00006 -0.00008 2.06160 R4 2.88189 -0.00006 -0.00025 0.00046 0.00021 2.88210 R5 2.06390 -0.00003 0.00007 -0.00014 -0.00007 2.06383 R6 2.08496 0.00000 -0.00002 0.00002 -0.00001 2.08495 R7 2.93769 0.00004 -0.00008 0.00052 0.00043 2.93812 R8 3.66793 -0.00002 -0.00067 -0.00009 -0.00076 3.66717 R9 2.07449 -0.00001 0.00007 -0.00008 -0.00001 2.07449 R10 2.06539 -0.00003 0.00005 -0.00016 -0.00011 2.06528 R11 2.07320 0.00001 -0.00002 0.00015 0.00013 2.07333 R12 3.57815 0.00004 0.00001 -0.00025 -0.00024 3.57790 R13 3.59218 -0.00002 0.00078 0.00043 0.00120 3.59339 R14 3.59344 0.00003 -0.00024 0.00044 0.00020 3.59364 R15 2.07169 0.00002 -0.00013 0.00012 -0.00001 2.07168 R16 2.06751 -0.00003 0.00026 0.00004 0.00030 2.06782 R17 2.07137 0.00001 0.00006 0.00008 0.00014 2.07151 R18 2.07231 -0.00001 -0.00001 -0.00011 -0.00012 2.07219 R19 2.07268 -0.00001 0.00022 -0.00007 0.00015 2.07283 R20 2.06774 0.00007 -0.00010 -0.00010 -0.00020 2.06755 R21 2.66123 0.00001 0.00003 0.00002 0.00005 2.66129 R22 2.65932 0.00002 -0.00039 0.00012 -0.00027 2.65904 R23 2.63774 -0.00001 -0.00012 -0.00006 -0.00018 2.63757 R24 2.05647 -0.00001 0.00016 -0.00005 0.00012 2.05659 R25 2.63801 0.00001 0.00016 -0.00003 0.00012 2.63813 R26 2.05480 0.00000 0.00001 -0.00001 -0.00001 2.05479 R27 2.63693 0.00000 -0.00008 0.00004 -0.00004 2.63690 R28 2.05428 0.00000 0.00001 0.00000 0.00000 2.05428 R29 2.63886 -0.00001 0.00017 -0.00005 0.00012 2.63899 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05554 -0.00001 0.00005 -0.00009 -0.00004 2.05549 R32 2.07593 0.00000 -0.00020 -0.00007 -0.00027 2.07566 R33 2.07687 -0.00001 0.00009 0.00006 0.00016 2.07703 R34 2.06114 0.00007 0.00028 -0.00008 0.00020 2.06134 A1 2.26181 -0.00013 -0.00262 0.00029 -0.00233 2.25948 A2 2.02600 0.00006 0.00113 -0.00024 0.00089 2.02689 A3 1.99261 0.00007 0.00143 -0.00006 0.00137 1.99398 A4 2.31946 -0.00026 -0.00214 0.00040 -0.00175 2.31771 A5 1.99890 0.00024 0.00095 -0.00038 0.00057 1.99947 A6 1.96282 0.00013 0.00099 -0.00006 0.00093 1.96375 A7 1.88928 0.00004 0.00085 0.00083 0.00168 1.89096 A8 1.87406 0.00064 -0.00017 -0.00039 -0.00058 1.87348 A9 2.07419 -0.00056 -0.00188 -0.00055 -0.00244 2.07175 A10 1.82047 0.00138 -0.00063 0.00140 0.00077 1.82124 A11 1.87764 -0.00119 0.00403 -0.00014 0.00389 1.88153 A12 1.91192 -0.00003 -0.00205 -0.00084 -0.00290 1.90902 A13 1.92521 -0.00001 0.00017 -0.00024 -0.00007 1.92514 A14 1.95575 0.00001 -0.00001 0.00018 0.00018 1.95592 A15 1.94947 0.00000 0.00006 -0.00011 -0.00005 1.94942 A16 1.88342 0.00001 -0.00026 0.00029 0.00002 1.88344 A17 1.87238 0.00000 -0.00007 -0.00046 -0.00052 1.87186 A18 1.87414 0.00000 0.00009 0.00033 0.00042 1.87456 A19 1.94047 0.00007 -0.00278 -0.00212 -0.00490 1.93557 A20 1.96038 -0.00014 0.00452 0.00215 0.00667 1.96705 A21 1.90248 0.00004 -0.00172 -0.00035 -0.00206 1.90042 A22 1.93235 0.00001 -0.00003 -0.00020 -0.00022 1.93213 A23 1.88317 -0.00009 0.00226 0.00077 0.00302 1.88619 A24 1.84049 0.00011 -0.00230 -0.00018 -0.00248 1.83801 A25 1.93043 -0.00003 0.00124 0.00055 0.00180 1.93222 A26 1.94633 0.00007 -0.00112 -0.00026 -0.00137 1.94496 A27 1.94932 -0.00001 -0.00017 -0.00023 -0.00040 1.94892 A28 1.88430 -0.00002 0.00007 0.00004 0.00011 1.88441 A29 1.88190 0.00001 0.00005 0.00001 0.00006 1.88196 A30 1.86852 -0.00002 -0.00008 -0.00012 -0.00020 1.86832 A31 1.91067 -0.00001 -0.00102 -0.00106 -0.00208 1.90859 A32 1.94714 0.00003 0.00127 0.00068 0.00194 1.94908 A33 1.98209 -0.00015 -0.00047 -0.00085 -0.00132 1.98077 A34 1.87305 0.00001 -0.00042 0.00016 -0.00026 1.87279 A35 1.87369 0.00009 -0.00075 0.00050 -0.00026 1.87343 A36 1.87262 0.00005 0.00136 0.00065 0.00201 1.87463 A37 2.11534 0.00001 -0.00216 -0.00056 -0.00272 2.11261 A38 2.12413 0.00001 0.00179 0.00066 0.00244 2.12657 A39 2.04370 -0.00001 0.00037 -0.00009 0.00027 2.04397 A40 2.12353 0.00001 -0.00010 0.00015 0.00005 2.12358 A41 2.09225 0.00001 -0.00058 0.00003 -0.00055 2.09170 A42 2.06740 -0.00002 0.00068 -0.00018 0.00050 2.06790 A43 2.09457 0.00000 -0.00017 -0.00009 -0.00026 2.09432 A44 2.09312 -0.00001 0.00025 -0.00001 0.00024 2.09336 A45 2.09549 0.00001 -0.00009 0.00010 0.00002 2.09550 A46 2.08627 0.00000 0.00015 0.00002 0.00017 2.08644 A47 2.09837 0.00000 -0.00013 0.00006 -0.00007 2.09830 A48 2.09854 0.00000 -0.00002 -0.00008 -0.00010 2.09844 A49 2.09527 0.00001 0.00000 0.00006 0.00005 2.09532 A50 2.09566 0.00000 -0.00003 -0.00011 -0.00014 2.09552 A51 2.09226 0.00000 0.00003 0.00005 0.00008 2.09234 A52 2.12302 0.00000 -0.00024 -0.00004 -0.00029 2.12273 A53 2.09125 0.00001 -0.00016 0.00012 -0.00004 2.09121 A54 2.06890 -0.00001 0.00040 -0.00007 0.00033 2.06923 A55 1.92225 0.00000 -0.00004 -0.00028 -0.00032 1.92193 A56 1.94959 -0.00001 0.00136 0.00045 0.00181 1.95140 A57 1.96803 0.00002 -0.00155 -0.00016 -0.00171 1.96631 A58 1.85563 0.00001 0.00011 0.00009 0.00019 1.85583 A59 1.87530 -0.00001 -0.00032 -0.00009 -0.00041 1.87489 A60 1.88808 -0.00001 0.00048 -0.00001 0.00047 1.88855 D1 0.13129 -0.00097 0.00398 0.00253 0.00651 0.13780 D2 -3.08491 0.00107 0.00031 0.00174 0.00204 -3.08286 D3 -3.09562 -0.00099 0.00326 0.00233 0.00560 -3.09002 D4 -0.02863 0.00105 -0.00041 0.00154 0.00113 -0.02750 D5 2.14382 0.00000 0.01895 0.01419 0.03314 2.17696 D6 -2.08146 0.00001 0.01991 0.01440 0.03431 -2.04715 D7 0.04926 0.00000 0.02042 0.01460 0.03502 0.08428 D8 -0.91379 0.00002 0.01967 0.01439 0.03406 -0.87974 D9 1.14411 0.00002 0.02063 0.01460 0.03523 1.17934 D10 -3.00835 0.00002 0.02113 0.01480 0.03594 -2.97242 D11 -1.39626 0.00405 0.00000 0.00000 0.00000 -1.39626 D12 2.93089 0.00213 0.00041 -0.00181 -0.00140 2.92949 D13 0.75053 0.00204 0.00483 0.00012 0.00495 0.75547 D14 1.81877 0.00204 0.00361 0.00080 0.00441 1.82318 D15 -0.13726 0.00012 0.00402 -0.00102 0.00301 -0.13426 D16 -2.31762 0.00003 0.00844 0.00092 0.00935 -2.30827 D17 0.90788 0.00040 -0.00083 0.00107 0.00024 0.90812 D18 3.00662 0.00041 -0.00105 0.00139 0.00034 3.00696 D19 -1.17282 0.00041 -0.00090 0.00187 0.00097 -1.17185 D20 -1.09458 -0.00055 -0.00142 -0.00035 -0.00177 -1.09635 D21 1.00416 -0.00054 -0.00165 -0.00003 -0.00168 1.00248 D22 3.10790 -0.00054 -0.00149 0.00045 -0.00104 3.10686 D23 -3.10026 0.00013 -0.00482 -0.00052 -0.00534 -3.10560 D24 -1.00152 0.00014 -0.00504 -0.00020 -0.00524 -1.00677 D25 1.10222 0.00014 -0.00489 0.00028 -0.00461 1.09761 D26 0.47213 0.00069 0.01213 0.01065 0.02277 0.49490 D27 -1.70417 0.00072 0.01088 0.01092 0.02181 -1.68236 D28 2.54590 0.00064 0.01214 0.01009 0.02224 2.56814 D29 2.62467 -0.00071 0.01538 0.01125 0.02663 2.65130 D30 0.44837 -0.00067 0.01414 0.01152 0.02566 0.47403 D31 -1.58475 -0.00075 0.01539 0.01070 0.02609 -1.55865 D32 -1.68977 0.00027 0.01572 0.01240 0.02810 -1.66167 D33 2.41712 0.00031 0.01447 0.01266 0.02714 2.44425 D34 0.38400 0.00023 0.01573 0.01184 0.02757 0.41157 D35 2.97762 0.00004 -0.00026 0.00682 0.00656 2.98418 D36 -1.20841 0.00005 -0.00008 0.00707 0.00699 -1.20142 D37 0.88153 0.00006 -0.00106 0.00659 0.00553 0.88706 D38 -1.11356 -0.00007 0.00355 0.00791 0.01145 -1.10211 D39 0.98359 -0.00007 0.00373 0.00816 0.01189 0.99548 D40 3.07353 -0.00005 0.00275 0.00767 0.01042 3.08395 D41 0.89230 0.00001 0.00206 0.00801 0.01008 0.90238 D42 2.98945 0.00002 0.00225 0.00827 0.01051 2.99997 D43 -1.20379 0.00003 0.00127 0.00778 0.00905 -1.19474 D44 -2.92561 -0.00003 0.03481 0.00514 0.03996 -2.88566 D45 -0.85504 -0.00001 0.03441 0.00508 0.03949 -0.81555 D46 1.26387 -0.00003 0.03681 0.00581 0.04263 1.30650 D47 1.17681 -0.00002 0.03511 0.00647 0.04158 1.21838 D48 -3.03581 0.00000 0.03472 0.00640 0.04111 -2.99469 D49 -0.91690 -0.00002 0.03711 0.00714 0.04424 -0.87265 D50 -0.85564 0.00002 0.03375 0.00576 0.03952 -0.81612 D51 1.21494 0.00004 0.03336 0.00570 0.03905 1.25399 D52 -2.94934 0.00002 0.03575 0.00644 0.04219 -2.90715 D53 1.44442 -0.00005 -0.00831 -0.00301 -0.01131 1.43311 D54 -1.70460 -0.00005 -0.00984 -0.00247 -0.01231 -1.71691 D55 -2.72953 0.00000 -0.01132 -0.00531 -0.01663 -2.74616 D56 0.40464 0.00000 -0.01285 -0.00477 -0.01763 0.38701 D57 -0.66385 0.00002 -0.01144 -0.00527 -0.01670 -0.68055 D58 2.47032 0.00003 -0.01297 -0.00473 -0.01770 2.45262 D59 3.13989 0.00000 -0.00165 0.00109 -0.00056 3.13933 D60 0.00239 0.00000 -0.00269 0.00206 -0.00063 0.00176 D61 0.00539 0.00000 -0.00019 0.00057 0.00038 0.00578 D62 -3.13210 0.00000 -0.00123 0.00154 0.00031 -3.13179 D63 -3.13805 0.00000 0.00186 -0.00086 0.00101 -3.13704 D64 -0.00116 0.00000 0.00187 -0.00081 0.00107 -0.00009 D65 -0.00359 0.00000 0.00038 -0.00034 0.00004 -0.00356 D66 3.13329 0.00000 0.00039 -0.00029 0.00010 3.13339 D67 -0.00347 0.00000 -0.00016 -0.00029 -0.00045 -0.00391 D68 -3.14060 0.00000 -0.00012 0.00001 -0.00012 -3.14072 D69 3.13409 0.00000 0.00086 -0.00124 -0.00038 3.13371 D70 -0.00305 0.00000 0.00090 -0.00095 -0.00005 -0.00309 D71 -0.00046 0.00000 0.00033 -0.00025 0.00009 -0.00038 D72 -3.13857 0.00000 0.00028 0.00009 0.00036 -3.13821 D73 3.13666 0.00000 0.00030 -0.00054 -0.00025 3.13642 D74 -0.00145 0.00000 0.00024 -0.00021 0.00003 -0.00142 D75 0.00223 0.00000 -0.00015 0.00047 0.00032 0.00255 D76 -3.13697 0.00000 -0.00024 0.00033 0.00009 -3.13688 D77 3.14034 0.00000 -0.00009 0.00014 0.00005 3.14039 D78 0.00114 0.00000 -0.00018 0.00000 -0.00018 0.00096 D79 -0.00013 0.00000 -0.00022 -0.00017 -0.00039 -0.00052 D80 -3.13708 0.00000 -0.00022 -0.00022 -0.00045 -3.13752 D81 3.13907 0.00000 -0.00013 -0.00003 -0.00016 3.13891 D82 0.00213 0.00000 -0.00013 -0.00008 -0.00022 0.00191 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.136380 0.001800 NO RMS Displacement 0.032945 0.001200 NO Predicted change in Energy=-8.041557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027620 -0.306285 0.209926 2 6 0 1.209157 -0.452400 0.705361 3 6 0 2.085372 0.435372 1.582952 4 1 0 2.543487 1.210315 0.945075 5 6 0 3.286062 -0.427959 2.062917 6 1 0 3.776213 -0.908518 1.206227 7 1 0 4.036276 0.168187 2.588488 8 1 0 2.965129 -1.226084 2.743911 9 14 0 1.279769 1.323011 3.109045 10 6 0 -0.187626 0.327315 3.772442 11 1 0 -0.539643 0.742865 4.723885 12 1 0 -1.026450 0.334893 3.069816 13 1 0 0.079350 -0.722125 3.942862 14 6 0 0.760713 3.112142 2.727679 15 1 0 0.561532 3.640914 3.667447 16 1 0 1.553850 3.661602 2.205949 17 1 0 -0.143498 3.182866 2.115756 18 6 0 2.574344 1.460393 4.495247 19 6 0 3.529374 2.495381 4.497078 20 6 0 4.483636 2.610218 5.509149 21 6 0 4.504419 1.687687 6.556730 22 6 0 3.566479 0.654879 6.582736 23 6 0 2.617119 0.546509 5.564325 24 1 0 1.895056 -0.265649 5.610828 25 1 0 3.572176 -0.065771 7.396973 26 1 0 5.244023 1.775455 7.348578 27 1 0 5.207517 3.421169 5.483028 28 1 0 3.530903 3.232345 3.696282 29 6 0 -0.929857 0.893737 0.234514 30 1 0 -1.242238 1.152532 -0.786227 31 1 0 -1.852080 0.699676 0.800110 32 1 0 -0.447084 1.773847 0.661382 33 1 0 -0.420304 -1.150471 -0.358694 34 1 0 1.669028 -1.421404 0.499683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340307 0.000000 3 C 2.626783 1.525142 0.000000 4 H 3.074266 2.145349 1.103310 0.000000 5 C 3.798535 2.481349 1.554788 2.117766 0.000000 6 H 3.977995 2.654936 2.192465 2.465212 1.097772 7 H 4.732645 3.453099 2.210998 2.452601 1.092902 8 H 4.027860 2.799591 2.209578 3.057718 1.097157 9 Si 3.573341 2.989108 1.940582 2.508476 2.861030 10 C 3.621957 3.459182 3.157858 4.028979 3.944544 11 H 4.662479 4.542631 4.104963 4.899348 4.804956 12 H 3.096408 3.347898 3.450261 4.245626 4.493724 13 H 3.757549 3.439568 3.306524 4.335092 3.728770 14 C 4.318124 4.122721 3.198471 3.157991 4.399047 15 H 5.280334 5.093976 4.116152 4.152982 5.152990 16 H 4.714794 4.392674 3.328543 2.928821 4.443594 17 H 3.977410 4.127232 3.577774 3.532894 4.980234 18 C 5.315576 4.459344 3.125896 3.559103 3.160482 19 C 6.235480 5.333848 3.849793 3.903856 3.811857 20 C 7.545806 6.571014 5.088875 5.153123 4.747759 21 C 8.049673 7.048209 5.670851 5.963540 5.114167 22 C 7.379302 6.428574 5.219167 5.756582 4.656171 23 C 6.032536 5.156520 4.018263 4.667283 3.695528 24 H 5.733068 4.956706 4.092852 4.936414 3.814303 25 H 8.041768 7.107110 6.022008 6.656845 5.353988 26 H 9.115054 8.085531 6.709348 6.972598 6.052012 27 H 8.313012 7.336042 5.820083 5.707709 5.495901 28 H 6.110619 5.283318 3.791936 3.554255 4.015675 29 C 1.501563 2.570830 3.334665 3.559388 4.781623 30 H 2.143774 3.287853 4.147326 4.163227 5.578627 31 H 2.165393 3.272220 4.023211 4.427502 5.409875 32 H 2.169496 2.775112 3.009010 3.056397 4.555067 33 H 1.090953 2.067525 3.544475 4.007142 4.485909 34 H 2.050869 1.092132 2.189619 2.808736 2.458746 6 7 8 9 10 6 H 0.000000 7 H 1.771319 0.000000 8 H 1.767252 1.765079 0.000000 9 Si 3.851321 3.033633 3.077605 0.000000 10 C 4.881062 4.389580 3.662075 1.893345 0.000000 11 H 5.807547 5.082244 4.481126 2.500908 1.096286 12 H 5.299491 5.088287 4.298322 2.509296 1.094242 13 H 4.603337 4.276008 3.165309 2.513731 1.096196 14 C 5.251073 4.406309 4.866202 1.901538 3.121880 15 H 6.090083 5.029695 5.506166 2.490050 3.398852 16 H 5.179222 4.302641 5.115720 2.521846 4.074814 17 H 5.738537 5.175159 5.431113 2.543889 3.301625 18 C 4.227752 2.728144 3.230643 1.901671 3.071611 19 C 4.741008 3.052130 4.152261 2.891679 4.363679 20 C 5.603311 3.833264 4.966852 4.205016 5.481650 21 C 5.991532 4.274926 5.039551 4.734753 5.623003 22 C 5.603129 4.051123 4.316969 4.212122 4.700889 23 C 4.738525 3.318545 3.349318 2.901699 3.335489 24 H 4.832447 3.729286 3.207289 3.026770 2.840569 25 H 6.251176 4.836492 4.833821 5.056696 5.237161 26 H 6.861972 5.167246 5.950257 5.821826 6.662482 27 H 6.251868 4.509109 5.841920 5.046311 6.450240 28 H 4.838109 3.297222 4.593985 3.009651 4.719370 29 C 5.132197 5.543473 5.095256 3.650980 3.659053 30 H 5.779502 6.341951 5.985117 4.643568 4.751279 31 H 5.867614 6.176852 5.540073 3.940585 3.426925 32 H 5.032710 5.137353 4.997971 3.029245 3.440707 33 H 4.485340 5.503258 4.592715 4.586238 4.393663 34 H 2.280895 3.534652 2.598959 3.806850 4.149232 11 12 13 14 15 11 H 0.000000 12 H 1.771825 0.000000 13 H 1.771820 1.761332 0.000000 14 C 3.359946 3.320259 4.079526 0.000000 15 H 3.275261 3.715996 4.398234 1.096557 0.000000 16 H 4.386541 4.297815 4.940454 1.096893 1.766663 17 H 3.593448 3.130620 4.317052 1.094098 1.764829 18 C 3.203754 4.032905 3.360582 3.023546 3.080801 19 C 4.436176 5.240259 4.749965 3.343150 3.287647 20 C 5.416362 6.441156 5.740688 4.674255 4.453886 21 C 5.449273 6.676761 5.676332 5.541303 5.263973 22 C 4.508138 5.791200 4.585318 5.363947 5.142472 23 C 3.272620 4.420741 3.267850 4.251503 4.171202 24 H 2.780563 3.918238 2.507442 4.583531 4.562483 25 H 4.970548 6.327099 4.955958 6.309181 6.059113 26 H 6.434753 7.726697 6.671631 6.575676 6.241505 27 H 6.385879 7.362814 6.770310 5.240373 4.992975 28 H 4.880863 5.436649 5.254698 2.937106 2.997486 29 C 4.508822 2.891466 4.169095 3.741018 4.642871 30 H 5.569811 3.947679 5.255970 4.494376 5.411177 31 H 4.137676 2.442600 3.953331 4.045022 4.764244 32 H 4.192305 2.864753 4.156335 2.742150 3.679629 33 H 5.425087 3.785288 4.351611 5.393549 6.334917 34 H 5.235090 4.117738 3.856364 5.132449 6.073577 16 17 18 19 20 16 H 0.000000 17 H 1.765875 0.000000 18 C 3.335808 4.001945 0.000000 19 C 3.242228 4.430951 1.408291 0.000000 20 C 4.538743 5.766578 2.448569 1.395740 0.000000 21 C 5.615291 6.600072 2.833119 2.417695 1.396037 22 C 5.678673 6.333132 2.447610 2.781869 2.411870 23 C 4.702450 5.144319 1.407104 2.401943 2.783132 24 H 5.208927 5.316342 2.164527 3.396280 3.870619 25 H 6.701767 7.228495 3.427077 3.869201 3.399346 26 H 6.604662 7.641245 3.920197 3.404316 2.158360 27 H 4.913892 6.326822 3.428403 2.155306 1.087349 28 H 2.512786 4.000217 2.166371 1.088298 2.140381 29 C 4.209090 3.065541 5.545663 6.373340 7.750741 30 H 4.802776 3.708232 6.523423 7.244642 8.633785 31 H 4.727552 3.288830 5.816009 6.771423 8.121977 32 H 3.154844 2.047608 4.891400 5.571839 6.965081 33 H 5.799200 4.997732 6.272581 7.243667 8.521913 34 H 5.362980 5.205405 5.008880 5.897563 7.019312 21 22 23 24 25 21 C 0.000000 22 C 1.395386 0.000000 23 C 2.418483 1.396492 0.000000 24 H 3.393970 2.141409 1.087721 0.000000 25 H 2.156316 1.087359 2.155370 2.458251 0.000000 26 H 1.087079 2.157860 3.405069 4.289692 2.487473 27 H 2.156882 3.399224 3.870458 4.957959 4.300729 28 H 3.393503 3.869911 3.396808 4.310156 4.957256 29 C 8.374493 7.782931 6.411590 6.182965 8.514093 30 H 9.339672 8.813231 7.455964 7.264720 9.572231 31 H 8.632492 7.924743 6.534136 6.173806 8.574792 32 H 7.699346 7.240387 5.910545 5.843130 8.056477 33 H 8.951600 8.205924 6.869340 6.463667 8.790156 34 H 7.375209 6.701850 5.515628 5.245060 7.282329 26 27 28 29 30 26 H 0.000000 27 H 2.487968 0.000000 28 H 4.289123 2.457468 0.000000 29 C 9.460662 8.461807 6.111571 0.000000 30 H 10.422796 9.276293 6.870326 1.098394 0.000000 31 H 9.715678 8.897986 6.616549 1.099114 1.758821 32 H 8.781075 7.611599 5.211737 1.090817 1.764618 33 H 10.002384 9.311175 7.159884 2.188681 2.482374 34 H 8.361092 7.797765 5.944930 3.490616 4.093187 31 32 33 34 31 H 0.000000 32 H 1.774008 0.000000 33 H 2.610718 3.097242 0.000000 34 H 4.121581 3.835845 2.274978 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2153482 0.3381466 0.3226835 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.0594571420 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001082 -0.000812 -0.000583 Rot= 1.000000 -0.000150 -0.000065 -0.000479 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) = -796.928491497 A.U. after 11 cycles NFock= 11 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 0.002140450 0.002396725 -0.004590478 2 6 -0.004255594 -0.003115449 0.007396149 3 6 0.006172495 -0.002480765 -0.003764835 4 1 -0.004014631 0.003091543 0.000921342 5 6 0.000120215 0.000043857 -0.000133978 6 1 -0.000026586 -0.000005209 0.000001632 7 1 -0.000042888 -0.000006294 -0.000008600 8 1 -0.000025850 -0.000010438 0.000001536 9 14 0.000010744 0.000080566 0.000112485 10 6 -0.000021286 -0.000008498 -0.000003679 11 1 0.000007113 0.000022189 0.000024237 12 1 0.000033708 0.000018549 0.000024458 13 1 0.000009099 0.000014001 0.000036521 14 6 -0.000034713 -0.000016250 -0.000064235 15 1 0.000029310 -0.000035279 0.000018004 16 1 -0.000037031 -0.000014542 0.000006459 17 1 -0.000015824 -0.000082183 -0.000095674 18 6 -0.000021062 0.000019966 0.000009542 19 6 -0.000000466 -0.000033310 -0.000035085 20 6 0.000008113 0.000000530 0.000010193 21 6 0.000012453 0.000017014 0.000011113 22 6 0.000008477 -0.000009717 -0.000022670 23 6 0.000011522 0.000006313 -0.000007701 24 1 0.000006475 -0.000010721 0.000013311 25 1 0.000000603 0.000000347 -0.000002980 26 1 0.000014108 -0.000006092 -0.000011842 27 1 0.000009485 -0.000003427 -0.000025534 28 1 0.000017462 0.000020139 0.000018811 29 6 -0.000030634 0.000085002 -0.000087654 30 1 -0.000025489 -0.000016794 0.000026264 31 1 0.000000945 0.000028223 0.000039149 32 1 -0.000036099 0.000038701 0.000098252 33 1 0.000005963 -0.000016651 0.000008018 34 1 -0.000030586 -0.000012048 0.000077469 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396149 RMS 0.001396791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004057843 RMS 0.000491698 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= -1.05D-05 DEPred=-8.04D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 9.9974D-01 5.2803D-01 Trust test= 1.31D+00 RLast= 1.76D-01 DXMaxT set to 5.94D-01 ITU= 1 1 1 -1 0 1 0 Eigenvalues --- 0.00035 0.00101 0.00119 0.00182 0.00304 Eigenvalues --- 0.00434 0.00798 0.01325 0.01766 0.02000 Eigenvalues --- 0.02066 0.02139 0.02176 0.02284 0.02395 Eigenvalues --- 0.02404 0.02471 0.02519 0.02797 0.02979 Eigenvalues --- 0.03223 0.03505 0.04039 0.04522 0.04554 Eigenvalues --- 0.05019 0.05187 0.05317 0.05393 0.05603 Eigenvalues --- 0.06843 0.06958 0.08545 0.09989 0.11850 Eigenvalues --- 0.12165 0.12729 0.13230 0.13533 0.13594 Eigenvalues --- 0.14154 0.14367 0.14382 0.15006 0.15064 Eigenvalues --- 0.15361 0.15686 0.15966 0.16007 0.16069 Eigenvalues --- 0.16232 0.16371 0.16622 0.16683 0.17123 Eigenvalues --- 0.17366 0.18713 0.19629 0.19953 0.20070 Eigenvalues --- 0.21868 0.21961 0.22699 0.23627 0.27595 Eigenvalues --- 0.31037 0.32720 0.33564 0.33728 0.33811 Eigenvalues --- 0.33890 0.33984 0.34034 0.34060 0.34154 Eigenvalues --- 0.34245 0.34402 0.34549 0.34616 0.34738 Eigenvalues --- 0.34826 0.34988 0.35126 0.35130 0.35158 Eigenvalues --- 0.35174 0.35304 0.35548 0.41555 0.41663 Eigenvalues --- 0.45508 0.45780 0.46721 0.48320 0.61061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.45355985D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33260 -1.71190 1.05640 0.03621 0.28669 Iteration 1 RMS(Cart)= 0.00685546 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53281 0.00002 0.00000 0.00008 0.00008 2.53289 R2 2.83754 0.00015 0.00004 0.00022 0.00026 2.83780 R3 2.06160 0.00001 0.00007 -0.00003 0.00004 2.06164 R4 2.88210 -0.00008 0.00008 -0.00014 -0.00005 2.88205 R5 2.06383 -0.00001 -0.00006 0.00004 -0.00002 2.06381 R6 2.08495 -0.00003 0.00006 -0.00003 0.00002 2.08498 R7 2.93812 -0.00003 -0.00005 -0.00011 -0.00016 2.93796 R8 3.66717 0.00004 0.00007 0.00005 0.00012 3.66729 R9 2.07449 -0.00001 -0.00007 0.00002 -0.00005 2.07444 R10 2.06528 -0.00003 -0.00006 0.00001 -0.00005 2.06523 R11 2.07333 0.00001 0.00006 0.00001 0.00006 2.07339 R12 3.57790 -0.00002 0.00011 -0.00016 -0.00006 3.57785 R13 3.59339 -0.00010 -0.00032 -0.00025 -0.00057 3.59281 R14 3.59364 0.00000 0.00022 -0.00033 -0.00011 3.59353 R15 2.07168 0.00002 0.00014 -0.00005 0.00008 2.07176 R16 2.06782 -0.00004 -0.00011 0.00001 -0.00010 2.06772 R17 2.07151 0.00000 -0.00001 -0.00002 -0.00003 2.07148 R18 2.07219 -0.00001 -0.00004 0.00004 -0.00001 2.07219 R19 2.07283 -0.00004 -0.00014 -0.00002 -0.00016 2.07267 R20 2.06755 0.00006 0.00002 0.00003 0.00005 2.06760 R21 2.66129 0.00000 -0.00003 -0.00003 -0.00006 2.66122 R22 2.65904 0.00001 0.00021 -0.00009 0.00012 2.65916 R23 2.63757 0.00002 0.00004 0.00004 0.00008 2.63765 R24 2.05659 0.00000 -0.00008 0.00006 -0.00002 2.05657 R25 2.63813 0.00000 -0.00007 0.00003 -0.00004 2.63809 R26 2.05479 0.00000 -0.00001 0.00001 0.00000 2.05479 R27 2.63690 0.00000 0.00005 -0.00001 0.00003 2.63693 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63899 -0.00001 -0.00011 0.00002 -0.00009 2.63890 R30 2.05481 0.00000 0.00001 0.00000 0.00000 2.05481 R31 2.05549 0.00001 -0.00006 0.00005 -0.00001 2.05549 R32 2.07566 -0.00002 0.00011 -0.00010 0.00001 2.07568 R33 2.07703 0.00000 -0.00007 0.00008 0.00001 2.07703 R34 2.06134 0.00005 -0.00013 0.00000 -0.00013 2.06121 A1 2.25948 -0.00006 0.00109 0.00036 0.00145 2.26093 A2 2.02689 0.00001 -0.00044 -0.00025 -0.00069 2.02621 A3 1.99398 0.00005 -0.00052 -0.00013 -0.00065 1.99333 A4 2.31771 -0.00015 0.00071 0.00032 0.00104 2.31875 A5 1.99947 0.00023 -0.00027 -0.00016 -0.00043 1.99904 A6 1.96375 0.00005 -0.00038 -0.00018 -0.00056 1.96319 A7 1.89096 0.00007 -0.00086 0.00021 -0.00065 1.89031 A8 1.87348 0.00059 0.00023 -0.00005 0.00021 1.87369 A9 2.07175 -0.00055 0.00140 -0.00033 0.00108 2.07284 A10 1.82124 0.00134 -0.00013 -0.00044 -0.00058 1.82066 A11 1.88153 -0.00122 -0.00235 0.00060 -0.00175 1.87978 A12 1.90902 0.00005 0.00149 -0.00003 0.00148 1.91049 A13 1.92514 0.00000 -0.00003 0.00006 0.00003 1.92517 A14 1.95592 -0.00002 -0.00004 -0.00006 -0.00010 1.95582 A15 1.94942 -0.00002 -0.00016 -0.00006 -0.00022 1.94920 A16 1.88344 0.00002 0.00022 0.00000 0.00023 1.88367 A17 1.87186 0.00001 0.00000 0.00006 0.00005 1.87191 A18 1.87456 0.00002 0.00004 0.00000 0.00004 1.87459 A19 1.93557 0.00012 0.00163 -0.00028 0.00135 1.93692 A20 1.96705 -0.00017 -0.00253 0.00002 -0.00251 1.96454 A21 1.90042 0.00004 0.00054 0.00033 0.00086 1.90128 A22 1.93213 -0.00003 0.00009 -0.00079 -0.00070 1.93142 A23 1.88619 -0.00011 -0.00112 0.00049 -0.00062 1.88557 A24 1.83801 0.00015 0.00142 0.00031 0.00173 1.83974 A25 1.93222 -0.00002 -0.00080 0.00010 -0.00071 1.93152 A26 1.94496 -0.00002 0.00102 -0.00117 -0.00015 1.94481 A27 1.94892 0.00001 0.00002 0.00058 0.00060 1.94953 A28 1.88441 0.00001 -0.00014 0.00015 0.00001 1.88442 A29 1.88196 0.00000 -0.00012 0.00001 -0.00011 1.88185 A30 1.86832 0.00002 0.00000 0.00037 0.00037 1.86869 A31 1.90859 -0.00003 0.00060 -0.00005 0.00055 1.90914 A32 1.94908 0.00004 -0.00072 0.00034 -0.00038 1.94870 A33 1.98077 -0.00012 -0.00043 -0.00009 -0.00052 1.98025 A34 1.87279 0.00001 0.00025 -0.00005 0.00020 1.87299 A35 1.87343 0.00009 0.00089 -0.00012 0.00077 1.87420 A36 1.87463 0.00002 -0.00052 -0.00004 -0.00056 1.87407 A37 2.11261 0.00007 0.00075 0.00019 0.00094 2.11356 A38 2.12657 -0.00006 -0.00056 -0.00027 -0.00082 2.12575 A39 2.04397 -0.00001 -0.00019 0.00007 -0.00012 2.04386 A40 2.12358 0.00000 0.00010 -0.00008 0.00002 2.12359 A41 2.09170 0.00003 0.00024 0.00006 0.00029 2.09200 A42 2.06790 -0.00003 -0.00034 0.00003 -0.00031 2.06759 A43 2.09432 0.00001 0.00003 0.00005 0.00008 2.09440 A44 2.09336 -0.00002 -0.00014 -0.00002 -0.00016 2.09320 A45 2.09550 0.00001 0.00010 -0.00003 0.00008 2.09558 A46 2.08644 -0.00001 -0.00006 -0.00003 -0.00009 2.08634 A47 2.09830 0.00001 0.00009 0.00000 0.00009 2.09839 A48 2.09844 0.00000 -0.00002 0.00003 0.00001 2.09845 A49 2.09532 0.00000 0.00003 -0.00001 0.00002 2.09534 A50 2.09552 0.00001 -0.00003 0.00005 0.00002 2.09555 A51 2.09234 -0.00001 0.00000 -0.00004 -0.00005 2.09229 A52 2.12273 0.00001 0.00009 0.00000 0.00009 2.12283 A53 2.09121 0.00001 0.00011 -0.00005 0.00006 2.09128 A54 2.06923 -0.00002 -0.00019 0.00004 -0.00015 2.06907 A55 1.92193 0.00001 0.00047 -0.00006 0.00042 1.92235 A56 1.95140 0.00000 -0.00100 0.00003 -0.00097 1.95043 A57 1.96631 0.00004 0.00075 0.00014 0.00089 1.96721 A58 1.85583 -0.00001 -0.00002 0.00001 -0.00001 1.85581 A59 1.87489 0.00002 0.00036 0.00016 0.00052 1.87541 A60 1.88855 -0.00007 -0.00057 -0.00029 -0.00086 1.88769 D1 0.13780 -0.00107 -0.00402 0.00059 -0.00342 0.13438 D2 -3.08286 0.00099 -0.00282 0.00028 -0.00254 -3.08541 D3 -3.09002 -0.00105 -0.00205 0.00021 -0.00185 -3.09186 D4 -0.02750 0.00101 -0.00086 -0.00011 -0.00096 -0.02846 D5 2.17696 0.00002 -0.00834 0.00123 -0.00711 2.16984 D6 -2.04715 0.00002 -0.00869 0.00122 -0.00747 -2.05462 D7 0.08428 -0.00004 -0.00963 0.00097 -0.00865 0.07563 D8 -0.87974 0.00001 -0.01028 0.00161 -0.00866 -0.88840 D9 1.17934 0.00000 -0.01063 0.00161 -0.00902 1.17032 D10 -2.97242 -0.00006 -0.01156 0.00136 -0.01020 -2.98262 D11 -1.39626 0.00406 0.00000 0.00000 0.00000 -1.39626 D12 2.92949 0.00219 0.00044 0.00044 0.00088 2.93036 D13 0.75547 0.00202 -0.00292 0.00077 -0.00215 0.75332 D14 1.82318 0.00202 -0.00118 0.00031 -0.00087 1.82231 D15 -0.13426 0.00016 -0.00074 0.00074 0.00001 -0.13425 D16 -2.30827 -0.00001 -0.00409 0.00107 -0.00302 -2.31129 D17 0.90812 0.00039 -0.00053 0.00099 0.00046 0.90859 D18 3.00696 0.00041 -0.00029 0.00100 0.00071 3.00767 D19 -1.17185 0.00040 -0.00039 0.00092 0.00053 -1.17132 D20 -1.09635 -0.00056 0.00041 0.00097 0.00138 -1.09497 D21 1.00248 -0.00054 0.00064 0.00098 0.00162 1.00411 D22 3.10686 -0.00055 0.00054 0.00090 0.00145 3.10830 D23 -3.10560 0.00015 0.00252 0.00052 0.00304 -3.10256 D24 -1.00677 0.00016 0.00275 0.00053 0.00328 -1.00349 D25 1.09761 0.00016 0.00265 0.00045 0.00310 1.10071 D26 0.49490 0.00065 -0.00064 0.00006 -0.00058 0.49432 D27 -1.68236 0.00072 -0.00009 0.00130 0.00120 -1.68116 D28 2.56814 0.00061 -0.00068 0.00069 0.00000 2.56814 D29 2.65130 -0.00074 -0.00282 0.00063 -0.00219 2.64911 D30 0.47403 -0.00067 -0.00227 0.00187 -0.00041 0.47363 D31 -1.55865 -0.00077 -0.00286 0.00126 -0.00160 -1.56026 D32 -1.66167 0.00022 -0.00346 0.00041 -0.00304 -1.66471 D33 2.44425 0.00029 -0.00291 0.00165 -0.00126 2.44299 D34 0.41157 0.00019 -0.00350 0.00104 -0.00246 0.40911 D35 2.98418 0.00007 0.00304 0.00213 0.00518 2.98935 D36 -1.20142 0.00006 0.00300 0.00161 0.00461 -1.19681 D37 0.88706 0.00008 0.00372 0.00167 0.00539 0.89245 D38 -1.10211 -0.00008 0.00102 0.00135 0.00238 -1.09974 D39 0.99548 -0.00009 0.00098 0.00083 0.00181 0.99729 D40 3.08395 -0.00007 0.00170 0.00089 0.00259 3.08654 D41 0.90238 0.00002 0.00213 0.00159 0.00372 0.90610 D42 2.99997 0.00001 0.00209 0.00106 0.00315 3.00312 D43 -1.19474 0.00003 0.00281 0.00112 0.00393 -1.19081 D44 -2.88566 -0.00002 -0.01741 0.00016 -0.01726 -2.90291 D45 -0.81555 0.00000 -0.01715 0.00027 -0.01688 -0.83243 D46 1.30650 -0.00004 -0.01869 0.00041 -0.01828 1.28821 D47 1.21838 -0.00003 -0.01774 0.00113 -0.01660 1.20178 D48 -2.99469 -0.00001 -0.01748 0.00124 -0.01623 -3.01093 D49 -0.87265 -0.00005 -0.01901 0.00138 -0.01763 -0.89028 D50 -0.81612 0.00002 -0.01726 0.00077 -0.01649 -0.83261 D51 1.25399 0.00004 -0.01700 0.00088 -0.01612 1.23787 D52 -2.90715 0.00001 -0.01853 0.00101 -0.01752 -2.92467 D53 1.43311 -0.00007 0.00049 -0.00007 0.00041 1.43352 D54 -1.71691 -0.00006 0.00134 -0.00026 0.00108 -1.71583 D55 -2.74616 0.00004 0.00210 0.00007 0.00217 -2.74399 D56 0.38701 0.00005 0.00295 -0.00012 0.00284 0.38984 D57 -0.68055 0.00003 0.00239 -0.00044 0.00195 -0.67860 D58 2.45262 0.00004 0.00324 -0.00063 0.00261 2.45523 D59 3.13933 0.00001 0.00087 -0.00038 0.00049 3.13982 D60 0.00176 0.00001 0.00138 -0.00061 0.00077 0.00253 D61 0.00578 0.00000 0.00006 -0.00020 -0.00014 0.00564 D62 -3.13179 0.00000 0.00057 -0.00043 0.00014 -3.13165 D63 -3.13704 -0.00001 -0.00092 0.00034 -0.00059 -3.13763 D64 -0.00009 -0.00001 -0.00085 0.00028 -0.00057 -0.00066 D65 -0.00356 0.00000 -0.00011 0.00016 0.00005 -0.00350 D66 3.13339 0.00000 -0.00003 0.00011 0.00008 3.13347 D67 -0.00391 0.00000 0.00001 0.00010 0.00011 -0.00380 D68 -3.14072 0.00000 -0.00002 -0.00013 -0.00015 -3.14086 D69 3.13371 -0.00001 -0.00049 0.00033 -0.00016 3.13355 D70 -0.00309 -0.00001 -0.00052 0.00010 -0.00042 -0.00352 D71 -0.00038 0.00000 -0.00004 0.00004 0.00000 -0.00038 D72 -3.13821 0.00000 -0.00010 -0.00010 -0.00020 -3.13842 D73 3.13642 0.00001 -0.00001 0.00027 0.00026 3.13668 D74 -0.00142 0.00000 -0.00008 0.00013 0.00006 -0.00136 D75 0.00255 0.00000 -0.00001 -0.00008 -0.00008 0.00247 D76 -3.13688 0.00000 0.00007 -0.00004 0.00003 -3.13685 D77 3.14039 0.00000 0.00006 0.00006 0.00012 3.14051 D78 0.00096 0.00001 0.00013 0.00010 0.00023 0.00118 D79 -0.00052 0.00000 0.00008 -0.00003 0.00006 -0.00046 D80 -3.13752 0.00000 0.00001 0.00003 0.00003 -3.13749 D81 3.13891 0.00000 0.00001 -0.00006 -0.00005 3.13886 D82 0.00191 0.00000 -0.00007 -0.00001 -0.00008 0.00183 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.037894 0.001800 NO RMS Displacement 0.006855 0.001200 NO Predicted change in Energy=-5.763274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027799 -0.307229 0.209788 2 6 0 1.209427 -0.451611 0.704726 3 6 0 2.085435 0.435757 1.582882 4 1 0 2.541999 1.211764 0.945164 5 6 0 3.288038 -0.426427 2.059833 6 1 0 3.778235 -0.904276 1.201687 7 1 0 4.037496 0.169948 2.586161 8 1 0 2.968912 -1.226571 2.739360 9 14 0 1.281147 1.324275 3.109237 10 6 0 -0.187901 0.332253 3.774393 11 1 0 -0.541093 0.752942 4.723190 12 1 0 -1.025421 0.337421 3.070275 13 1 0 0.077780 -0.716534 3.950653 14 6 0 0.763363 3.112383 2.722891 15 1 0 0.547421 3.639326 3.659977 16 1 0 1.563316 3.664539 2.214762 17 1 0 -0.130514 3.181165 2.095703 18 6 0 2.575196 1.461347 4.495882 19 6 0 3.531017 2.495556 4.499148 20 6 0 4.484839 2.608784 5.511874 21 6 0 4.504502 1.685326 6.558629 22 6 0 3.565811 0.653140 6.583143 23 6 0 2.616890 0.546437 5.564209 24 1 0 1.894296 -0.265298 5.609725 25 1 0 3.570520 -0.068282 7.396704 26 1 0 5.243854 1.771719 7.350861 27 1 0 5.209381 3.419169 5.486629 28 1 0 3.533659 3.233508 3.699278 29 6 0 -0.935320 0.888891 0.238230 30 1 0 -1.242728 1.154790 -0.782202 31 1 0 -1.860018 0.685404 0.796431 32 1 0 -0.460277 1.767643 0.676242 33 1 0 -0.417809 -1.151237 -0.360972 34 1 0 1.670931 -1.419381 0.496968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340350 0.000000 3 C 2.627389 1.525113 0.000000 4 H 3.074407 2.144848 1.103323 0.000000 5 C 3.798901 2.481446 1.554702 2.117246 0.000000 6 H 3.978219 2.655306 2.192390 2.464084 1.097747 7 H 4.733019 3.453130 2.210830 2.452502 1.092874 8 H 4.027927 2.799301 2.209368 3.057265 1.097190 9 Si 3.575185 2.990082 1.940645 2.507114 2.862485 10 C 3.625048 3.462633 3.159349 4.028701 3.949362 11 H 4.664572 4.545693 4.106189 4.897903 4.811094 12 H 3.097290 3.348573 3.449555 4.243472 4.495596 13 H 3.764671 3.447732 3.311313 4.338626 3.736993 14 C 4.316870 4.119954 3.195594 3.152176 4.397364 15 H 5.273516 5.089943 4.116146 4.152301 5.157692 16 H 4.725094 4.398652 3.331203 2.930155 4.442373 17 H 3.966877 4.114282 3.565204 3.513489 4.970161 18 C 5.317334 4.460673 3.126862 3.559634 3.163253 19 C 6.238540 5.336030 3.851894 3.906032 3.814091 20 C 7.548453 6.572900 5.090792 5.155690 4.749887 21 C 8.051074 7.049269 5.671980 5.965456 5.116488 22 C 7.379430 6.428749 5.219327 5.757348 4.658643 23 C 6.032657 5.156708 4.018166 4.667317 3.698318 24 H 5.731973 4.956085 4.091879 4.935520 3.817094 25 H 8.040942 7.106636 6.021632 6.657233 5.356329 26 H 9.116319 8.086465 6.710438 6.974706 6.054093 27 H 8.316198 7.338199 5.822287 5.710733 5.497554 28 H 6.115336 5.286728 3.795246 3.557525 4.017864 29 C 1.501701 2.571867 3.337421 3.563109 4.783832 30 H 2.144201 3.287026 4.145757 4.160672 5.577208 31 H 2.164832 3.274554 4.030810 4.435868 5.416164 32 H 2.170186 2.777375 3.012734 3.065123 4.558304 33 H 1.090974 2.067144 3.544482 4.006273 4.485415 34 H 2.050619 1.092121 2.189192 2.807590 2.458361 6 7 8 9 10 6 H 0.000000 7 H 1.771424 0.000000 8 H 1.767291 1.765108 0.000000 9 Si 3.852355 3.033734 3.080937 0.000000 10 C 4.886518 4.392291 3.669699 1.893315 0.000000 11 H 5.814117 5.086281 4.491568 2.500364 1.096330 12 H 5.301750 5.088767 4.302356 2.509114 1.094188 13 H 4.613614 4.281010 3.175849 2.514155 1.096178 14 C 5.247577 4.404154 4.867365 1.901235 3.120847 15 H 6.093083 5.036893 5.512540 2.490206 3.389767 16 H 5.177477 4.297869 5.116039 2.521218 4.074720 17 H 5.724370 5.165296 5.426681 2.543241 3.307203 18 C 4.230272 2.730031 3.235009 1.901614 3.070848 19 C 4.742703 3.053604 4.155364 2.892347 4.362970 20 C 5.605229 3.835079 4.969388 4.205505 5.480506 21 C 5.994191 4.277261 5.042221 4.734836 5.621514 22 C 5.606313 4.053619 4.320216 4.211666 4.699192 23 C 4.741824 3.320939 3.353692 2.901057 3.334093 24 H 4.836147 3.731579 3.212139 3.025745 2.839200 25 H 6.254620 4.839023 4.836778 5.055969 5.235198 26 H 6.864498 5.169462 5.952398 5.821909 6.660867 27 H 6.253086 4.510373 5.843808 5.046939 6.449144 28 H 4.839321 3.298224 4.597030 3.011167 4.719421 29 C 5.134325 5.546040 5.096455 3.653076 3.656901 30 H 5.778030 6.340075 5.984161 4.641333 4.748872 31 H 5.872071 6.184618 5.545194 3.952739 3.433503 32 H 5.037879 5.141049 4.998110 3.024665 3.425357 33 H 4.484382 5.502806 4.592125 4.588787 4.399414 34 H 2.280941 3.534307 2.598124 3.808351 4.155117 11 12 13 14 15 11 H 0.000000 12 H 1.771824 0.000000 13 H 1.771772 1.761516 0.000000 14 C 3.357047 3.319765 4.078974 0.000000 15 H 3.262897 3.704613 4.390737 1.096553 0.000000 16 H 4.381569 4.301532 4.941046 1.096811 1.766726 17 H 3.601184 3.136483 4.321606 1.094126 1.765350 18 C 3.203867 4.032371 3.358203 3.025253 3.090987 19 C 4.434973 5.240263 4.747970 3.345964 3.303674 20 C 5.415364 6.440766 5.737362 4.677758 4.471554 21 C 5.449422 6.675740 5.671537 5.544862 5.280036 22 C 4.509550 5.789588 4.579560 5.366855 5.154889 23 C 3.274571 4.419257 3.262781 4.253555 4.180283 24 H 2.784578 3.916226 2.501173 4.584926 4.567458 25 H 4.972670 6.324972 4.949216 6.311996 6.070306 26 H 6.434918 7.725570 6.666419 6.579535 6.258359 27 H 6.384321 7.362655 6.767318 5.243991 5.011885 28 H 4.879058 5.437663 5.254438 2.939820 3.013943 29 C 4.504305 2.886644 4.169633 3.742056 4.633764 30 H 5.564451 3.944223 5.257900 4.488012 5.395415 31 H 4.142893 2.447041 3.958485 4.060001 4.766688 32 H 4.173001 2.845403 4.145167 2.737590 3.663513 33 H 5.430452 3.789295 4.361730 5.392943 6.328443 34 H 5.241469 4.120507 3.867825 5.129844 6.071031 16 17 18 19 20 16 H 0.000000 17 H 1.765470 0.000000 18 C 3.328884 4.004934 0.000000 19 C 3.233696 4.433218 1.408259 0.000000 20 C 4.529996 5.770557 2.448589 1.395783 0.000000 21 C 5.606874 6.605952 2.833251 2.417769 1.396015 22 C 5.671090 6.339625 2.447687 2.781859 2.411799 23 C 4.695889 5.149811 1.407168 2.401884 2.783028 24 H 5.203743 5.322246 2.164618 3.396256 3.870508 25 H 6.694426 7.235826 3.427128 3.869193 3.399301 26 H 6.596108 7.647683 3.920327 3.404411 2.158392 27 H 4.905009 6.330047 3.428349 2.155245 1.087346 28 H 2.504362 4.000044 2.166514 1.088289 2.140217 29 C 4.225409 3.058176 5.547885 6.378477 7.755480 30 H 4.811914 3.691281 6.521403 7.244236 8.633337 31 H 4.754590 3.302743 5.827448 6.786017 8.135847 32 H 3.171780 2.030187 4.888514 5.574487 6.967427 33 H 5.809558 4.988737 6.274768 7.246592 8.524321 34 H 5.367369 5.192897 5.010749 5.899500 7.020931 21 22 23 24 25 21 C 0.000000 22 C 1.395403 0.000000 23 C 2.418473 1.396446 0.000000 24 H 3.393895 2.141269 1.087717 0.000000 25 H 2.156347 1.087361 2.155302 2.458015 0.000000 26 H 1.087077 2.157878 3.405052 4.289584 2.487519 27 H 2.156908 3.399203 3.870351 4.957846 4.300763 28 H 3.393419 3.869885 3.396878 4.310332 4.957231 29 C 8.376957 7.782909 6.411047 6.179954 8.512492 30 H 9.338089 8.810335 7.452763 7.260461 9.568582 31 H 8.643487 7.932635 6.541692 6.177905 8.580349 32 H 7.697940 7.234845 5.903603 5.832334 8.048762 33 H 8.952994 8.206445 6.870173 6.463741 8.789830 34 H 7.376453 6.702793 5.516903 5.246149 7.282875 26 27 28 29 30 26 H 0.000000 27 H 2.488100 0.000000 28 H 4.289015 2.457059 0.000000 29 C 9.463144 8.467901 6.119465 0.000000 30 H 10.421279 9.276603 6.871579 1.098401 0.000000 31 H 9.726542 8.913351 6.634087 1.099118 1.758822 32 H 8.779958 7.616586 5.219103 1.090745 1.764901 33 H 10.003523 9.313878 7.164197 2.188374 2.485093 34 H 8.362102 7.799289 5.947598 3.491076 4.092926 31 32 33 34 31 H 0.000000 32 H 1.773403 0.000000 33 H 2.606300 3.097979 0.000000 34 H 4.121578 3.838139 2.273939 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150555 0.3379766 0.3225459 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.9408265897 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000170 0.000427 0.000686 Rot= 1.000000 0.000027 -0.000021 0.000095 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) = -796.928492505 A.U. after 10 cycles NFock= 10 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 0.002060967 0.002414967 -0.004508456 2 6 -0.004257333 -0.003111762 0.007395001 3 6 0.006182876 -0.002376878 -0.003783223 4 1 -0.004024420 0.003096191 0.000902547 5 6 0.000012329 -0.000006824 -0.000019477 6 1 -0.000012780 -0.000004125 0.000000561 7 1 -0.000009270 -0.000000277 -0.000003227 8 1 -0.000000999 -0.000001032 -0.000002422 9 14 0.000001584 0.000013803 -0.000002057 10 6 -0.000019562 0.000021061 0.000008428 11 1 0.000009787 -0.000000296 0.000010418 12 1 -0.000001136 -0.000013493 0.000022965 13 1 0.000003033 0.000004215 0.000011619 14 6 0.000001658 -0.000020969 -0.000011357 15 1 0.000001901 -0.000000275 0.000008897 16 1 0.000008273 0.000002405 -0.000003931 17 1 0.000016495 0.000025340 0.000063697 18 6 -0.000012908 0.000007400 -0.000004063 19 6 0.000014224 0.000009683 -0.000016139 20 6 0.000007570 -0.000003560 -0.000012394 21 6 0.000007875 0.000002517 -0.000004800 22 6 0.000018778 0.000002260 -0.000000131 23 6 -0.000000523 0.000002080 -0.000014170 24 1 0.000005502 -0.000000405 0.000004084 25 1 0.000005547 0.000000022 -0.000005823 26 1 0.000011654 0.000001010 -0.000011448 27 1 0.000006801 0.000000667 -0.000011645 28 1 0.000003894 -0.000002722 -0.000002106 29 6 0.000000030 0.000006054 -0.000010150 30 1 -0.000009073 -0.000013264 0.000010693 31 1 -0.000009449 -0.000000302 0.000014427 32 1 -0.000000011 -0.000042686 -0.000047551 33 1 -0.000012228 -0.000008629 0.000009963 34 1 -0.000011085 -0.000002174 0.000011271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007395001 RMS 0.001392218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004010773 RMS 0.000484402 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= -1.01D-06 DEPred=-5.76D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 9.9974D-01 1.7338D-01 Trust test= 1.75D+00 RLast= 5.78D-02 DXMaxT set to 5.94D-01 ITU= 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00031 0.00100 0.00119 0.00169 0.00303 Eigenvalues --- 0.00449 0.00680 0.01324 0.01740 0.01998 Eigenvalues --- 0.02061 0.02139 0.02176 0.02283 0.02396 Eigenvalues --- 0.02404 0.02461 0.02513 0.02807 0.02879 Eigenvalues --- 0.03131 0.03537 0.04102 0.04298 0.04580 Eigenvalues --- 0.05015 0.05179 0.05325 0.05393 0.05556 Eigenvalues --- 0.06803 0.06911 0.08428 0.09663 0.11901 Eigenvalues --- 0.12150 0.12753 0.13223 0.13515 0.13550 Eigenvalues --- 0.13891 0.14352 0.14377 0.14593 0.15042 Eigenvalues --- 0.15287 0.15609 0.15892 0.15981 0.16029 Eigenvalues --- 0.16191 0.16363 0.16403 0.16678 0.16993 Eigenvalues --- 0.17221 0.18621 0.19610 0.19908 0.19999 Eigenvalues --- 0.21840 0.21955 0.22446 0.23546 0.27578 Eigenvalues --- 0.31179 0.32525 0.33559 0.33724 0.33795 Eigenvalues --- 0.33885 0.34021 0.34033 0.34046 0.34127 Eigenvalues --- 0.34219 0.34400 0.34579 0.34591 0.34773 Eigenvalues --- 0.34826 0.34963 0.35126 0.35130 0.35158 Eigenvalues --- 0.35168 0.35304 0.35548 0.41543 0.41664 Eigenvalues --- 0.45512 0.45778 0.46723 0.54961 0.63982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.69839688D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01682 0.31849 0.27706 -0.73498 0.12262 Iteration 1 RMS(Cart)= 0.01861801 RMS(Int)= 0.00013467 Iteration 2 RMS(Cart)= 0.00016461 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53289 0.00002 -0.00007 0.00004 -0.00003 2.53286 R2 2.83780 -0.00005 0.00010 0.00011 0.00021 2.83801 R3 2.06164 0.00000 -0.00006 0.00001 -0.00005 2.06159 R4 2.88205 0.00006 0.00001 -0.00002 0.00000 2.88204 R5 2.06381 0.00000 -0.00002 -0.00002 -0.00003 2.06378 R6 2.08498 -0.00001 -0.00001 -0.00002 -0.00003 2.08495 R7 2.93796 0.00000 0.00015 0.00012 0.00027 2.93823 R8 3.66729 0.00006 -0.00042 0.00026 -0.00016 3.66713 R9 2.07444 -0.00001 0.00001 -0.00005 -0.00004 2.07440 R10 2.06523 0.00000 -0.00002 -0.00007 -0.00009 2.06515 R11 2.07339 0.00000 0.00005 0.00004 0.00009 2.07347 R12 3.57785 0.00002 -0.00008 -0.00008 -0.00016 3.57769 R13 3.59281 -0.00001 0.00061 -0.00026 0.00035 3.59317 R14 3.59353 -0.00002 -0.00001 -0.00008 -0.00009 3.59344 R15 2.07176 0.00000 -0.00004 0.00005 0.00001 2.07178 R16 2.06772 -0.00001 0.00018 -0.00003 0.00015 2.06786 R17 2.07148 0.00000 0.00006 -0.00002 0.00004 2.07151 R18 2.07219 0.00001 -0.00005 0.00001 -0.00005 2.07214 R19 2.07267 0.00001 0.00010 -0.00005 0.00006 2.07273 R20 2.06760 -0.00005 -0.00010 -0.00007 -0.00016 2.06744 R21 2.66122 0.00001 0.00000 -0.00003 -0.00002 2.66120 R22 2.65916 -0.00001 -0.00016 0.00004 -0.00013 2.65904 R23 2.63765 0.00000 -0.00007 0.00004 -0.00003 2.63761 R24 2.05657 0.00000 0.00006 -0.00002 0.00004 2.05661 R25 2.63809 0.00000 0.00006 -0.00002 0.00004 2.63813 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63693 0.00000 -0.00001 0.00003 0.00002 2.63694 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63890 0.00000 0.00006 -0.00003 0.00003 2.63893 R30 2.05481 0.00000 0.00000 0.00000 0.00001 2.05482 R31 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R32 2.07568 -0.00001 -0.00015 -0.00010 -0.00025 2.07543 R33 2.07703 0.00001 0.00008 0.00007 0.00015 2.07718 R34 2.06121 -0.00005 0.00015 0.00000 0.00015 2.06136 A1 2.26093 0.00008 -0.00158 -0.00019 -0.00177 2.25916 A2 2.02621 -0.00004 0.00064 -0.00003 0.00061 2.02682 A3 1.99333 -0.00004 0.00090 0.00026 0.00115 1.99448 A4 2.31875 0.00024 -0.00127 0.00011 -0.00116 2.31759 A5 1.99904 0.00001 0.00047 0.00004 0.00050 1.99954 A6 1.96319 -0.00014 0.00064 -0.00025 0.00038 1.96357 A7 1.89031 0.00004 0.00090 0.00024 0.00114 1.89145 A8 1.87369 0.00047 -0.00026 -0.00025 -0.00051 1.87318 A9 2.07284 -0.00028 -0.00136 0.00044 -0.00092 2.07192 A10 1.82066 0.00144 -0.00009 -0.00111 -0.00120 1.81946 A11 1.87978 -0.00123 0.00256 -0.00001 0.00255 1.88233 A12 1.91049 -0.00018 -0.00159 0.00046 -0.00113 1.90936 A13 1.92517 0.00000 0.00001 -0.00008 -0.00008 1.92509 A14 1.95582 -0.00001 0.00004 -0.00012 -0.00008 1.95574 A15 1.94920 0.00000 0.00004 -0.00006 -0.00002 1.94918 A16 1.88367 0.00001 -0.00005 0.00022 0.00017 1.88384 A17 1.87191 0.00000 -0.00021 0.00001 -0.00020 1.87171 A18 1.87459 0.00000 0.00016 0.00006 0.00022 1.87481 A19 1.93692 0.00001 -0.00249 0.00070 -0.00178 1.93514 A20 1.96454 0.00006 0.00355 0.00001 0.00356 1.96809 A21 1.90128 -0.00003 -0.00120 0.00000 -0.00120 1.90008 A22 1.93142 -0.00001 -0.00019 -0.00088 -0.00107 1.93036 A23 1.88557 0.00001 0.00161 -0.00013 0.00148 1.88705 A24 1.83974 -0.00003 -0.00128 0.00028 -0.00100 1.83874 A25 1.93152 -0.00001 0.00093 -0.00044 0.00049 1.93201 A26 1.94481 0.00003 -0.00081 -0.00002 -0.00083 1.94398 A27 1.94953 -0.00001 -0.00013 0.00034 0.00021 1.94974 A28 1.88442 -0.00001 0.00009 0.00008 0.00017 1.88459 A29 1.88185 0.00000 0.00003 -0.00011 -0.00008 1.88177 A30 1.86869 -0.00001 -0.00011 0.00016 0.00005 1.86874 A31 1.90914 -0.00002 -0.00099 -0.00058 -0.00156 1.90758 A32 1.94870 0.00000 0.00119 0.00052 0.00171 1.95042 A33 1.98025 0.00004 -0.00080 -0.00033 -0.00114 1.97911 A34 1.87299 0.00001 -0.00014 0.00016 0.00003 1.87302 A35 1.87420 -0.00002 -0.00031 0.00005 -0.00026 1.87394 A36 1.87407 0.00000 0.00105 0.00020 0.00125 1.87532 A37 2.11356 0.00000 -0.00140 0.00010 -0.00130 2.11225 A38 2.12575 0.00000 0.00120 -0.00009 0.00111 2.12686 A39 2.04386 0.00000 0.00019 0.00000 0.00019 2.04405 A40 2.12359 0.00000 -0.00002 -0.00001 -0.00003 2.12356 A41 2.09200 0.00000 -0.00034 0.00007 -0.00027 2.09172 A42 2.06759 0.00000 0.00036 -0.00006 0.00030 2.06789 A43 2.09440 0.00000 -0.00012 0.00002 -0.00010 2.09430 A44 2.09320 0.00000 0.00014 -0.00007 0.00007 2.09327 A45 2.09558 0.00000 -0.00001 0.00004 0.00003 2.09561 A46 2.08634 0.00000 0.00010 -0.00003 0.00007 2.08641 A47 2.09839 0.00000 -0.00005 0.00004 -0.00001 2.09838 A48 2.09845 0.00000 -0.00005 -0.00001 -0.00006 2.09839 A49 2.09534 0.00000 0.00001 0.00002 0.00002 2.09537 A50 2.09555 0.00001 -0.00006 0.00002 -0.00003 2.09551 A51 2.09229 -0.00001 0.00005 -0.00004 0.00001 2.09230 A52 2.12283 0.00000 -0.00016 0.00000 -0.00016 2.12267 A53 2.09128 0.00000 -0.00007 0.00009 0.00003 2.09130 A54 2.06907 0.00000 0.00022 -0.00009 0.00013 2.06920 A55 1.92235 -0.00001 -0.00013 0.00011 -0.00002 1.92233 A56 1.95043 0.00001 0.00104 0.00007 0.00111 1.95154 A57 1.96721 -0.00003 -0.00105 -0.00023 -0.00128 1.96593 A58 1.85581 0.00000 0.00010 0.00001 0.00011 1.85592 A59 1.87541 0.00000 -0.00023 0.00026 0.00003 1.87544 A60 1.88769 0.00002 0.00030 -0.00020 0.00009 1.88779 D1 0.13438 -0.00097 0.00374 0.00065 0.00439 0.13876 D2 -3.08541 0.00108 0.00084 -0.00125 -0.00041 -3.08582 D3 -3.09186 -0.00099 0.00309 0.00118 0.00427 -3.08759 D4 -0.02846 0.00107 0.00019 -0.00072 -0.00053 -0.02899 D5 2.16984 0.00000 0.01684 0.00508 0.02192 2.19176 D6 -2.05462 0.00000 0.01753 0.00521 0.02274 -2.03188 D7 0.07563 0.00002 0.01792 0.00482 0.02274 0.09837 D8 -0.88840 0.00001 0.01749 0.00457 0.02205 -0.86635 D9 1.17032 0.00002 0.01818 0.00470 0.02287 1.19319 D10 -2.98262 0.00004 0.01857 0.00431 0.02288 -2.95974 D11 -1.39626 0.00401 0.00000 0.00000 0.00000 -1.39626 D12 2.93036 0.00211 -0.00019 0.00129 0.00109 2.93145 D13 0.75332 0.00215 0.00325 0.00054 0.00379 0.75711 D14 1.82231 0.00199 0.00286 0.00186 0.00472 1.82703 D15 -0.13425 0.00008 0.00267 0.00314 0.00581 -0.12844 D16 -2.31129 0.00012 0.00611 0.00240 0.00851 -2.30278 D17 0.90859 0.00035 -0.00011 0.00069 0.00058 0.90917 D18 3.00767 0.00035 -0.00014 0.00083 0.00068 3.00835 D19 -1.17132 0.00035 0.00012 0.00077 0.00089 -1.17043 D20 -1.09497 -0.00056 -0.00098 0.00103 0.00006 -1.09492 D21 1.00411 -0.00056 -0.00101 0.00117 0.00016 1.00427 D22 3.10830 -0.00056 -0.00075 0.00112 0.00037 3.10867 D23 -3.10256 0.00021 -0.00317 0.00140 -0.00177 -3.10433 D24 -1.00349 0.00021 -0.00319 0.00154 -0.00166 -1.00515 D25 1.10071 0.00021 -0.00293 0.00148 -0.00145 1.09926 D26 0.49432 0.00051 0.01088 0.00052 0.01140 0.50572 D27 -1.68116 0.00048 0.01037 0.00113 0.01150 -1.66966 D28 2.56814 0.00050 0.01061 0.00079 0.01140 2.57954 D29 2.64911 -0.00072 0.01331 0.00118 0.01449 2.66360 D30 0.47363 -0.00075 0.01280 0.00179 0.01459 0.48822 D31 -1.56026 -0.00072 0.01304 0.00145 0.01449 -1.54577 D32 -1.66471 0.00024 0.01375 0.00010 0.01385 -1.65086 D33 2.44299 0.00020 0.01324 0.00072 0.01395 2.45694 D34 0.40911 0.00023 0.01348 0.00037 0.01385 0.42296 D35 2.98935 -0.00004 0.00180 0.00407 0.00587 2.99522 D36 -1.19681 -0.00003 0.00199 0.00387 0.00586 -1.19095 D37 0.89245 -0.00003 0.00121 0.00429 0.00550 0.89795 D38 -1.09974 0.00003 0.00443 0.00395 0.00838 -1.09135 D39 0.99729 0.00004 0.00463 0.00374 0.00838 1.00567 D40 3.08654 0.00004 0.00385 0.00416 0.00801 3.09456 D41 0.90610 -0.00001 0.00372 0.00374 0.00746 0.91355 D42 3.00312 0.00000 0.00392 0.00353 0.00745 3.01057 D43 -1.19081 0.00000 0.00314 0.00395 0.00709 -1.18372 D44 -2.90291 0.00003 0.02517 0.00303 0.02821 -2.87471 D45 -0.83243 0.00002 0.02511 0.00318 0.02829 -0.80414 D46 1.28821 0.00004 0.02679 0.00359 0.03038 1.31859 D47 1.20178 -0.00001 0.02593 0.00278 0.02871 1.23049 D48 -3.01093 -0.00002 0.02587 0.00293 0.02879 -2.98213 D49 -0.89028 0.00000 0.02756 0.00333 0.03088 -0.85940 D50 -0.83261 0.00000 0.02484 0.00321 0.02805 -0.80456 D51 1.23787 -0.00001 0.02478 0.00336 0.02813 1.26601 D52 -2.92467 0.00002 0.02647 0.00376 0.03023 -2.89445 D53 1.43352 0.00001 -0.00309 0.00191 -0.00118 1.43235 D54 -1.71583 0.00002 -0.00367 0.00205 -0.00162 -1.71745 D55 -2.74399 0.00001 -0.00583 0.00268 -0.00315 -2.74714 D56 0.38984 0.00001 -0.00641 0.00282 -0.00359 0.38625 D57 -0.67860 -0.00002 -0.00593 0.00175 -0.00418 -0.68278 D58 2.45523 -0.00002 -0.00651 0.00188 -0.00463 2.45061 D59 3.13982 0.00000 -0.00041 0.00012 -0.00029 3.13953 D60 0.00253 0.00000 -0.00057 0.00037 -0.00020 0.00233 D61 0.00564 0.00000 0.00015 -0.00001 0.00013 0.00577 D62 -3.13165 0.00000 -0.00002 0.00024 0.00022 -3.13143 D63 -3.13763 0.00000 0.00061 -0.00013 0.00048 -3.13716 D64 -0.00066 0.00000 0.00064 -0.00020 0.00044 -0.00022 D65 -0.00350 0.00000 0.00004 0.00000 0.00004 -0.00346 D66 3.13347 0.00000 0.00007 -0.00007 0.00001 3.13347 D67 -0.00380 0.00000 -0.00020 0.00000 -0.00020 -0.00400 D68 -3.14086 0.00000 -0.00006 -0.00008 -0.00013 -3.14100 D69 3.13355 0.00000 -0.00004 -0.00025 -0.00029 3.13326 D70 -0.00352 0.00000 0.00010 -0.00033 -0.00022 -0.00374 D71 -0.00038 0.00000 0.00006 0.00003 0.00010 -0.00028 D72 -3.13842 0.00000 0.00019 -0.00010 0.00009 -3.13833 D73 3.13668 0.00000 -0.00008 0.00011 0.00003 3.13671 D74 -0.00136 0.00000 0.00005 -0.00002 0.00002 -0.00134 D75 0.00247 0.00000 0.00012 -0.00004 0.00007 0.00254 D76 -3.13685 0.00000 0.00004 0.00008 0.00012 -3.13674 D77 3.14051 0.00000 -0.00001 0.00008 0.00008 3.14058 D78 0.00118 0.00000 -0.00008 0.00021 0.00012 0.00131 D79 -0.00046 0.00000 -0.00017 0.00003 -0.00014 -0.00060 D80 -3.13749 0.00000 -0.00020 0.00009 -0.00011 -3.13760 D81 3.13886 0.00000 -0.00009 -0.00009 -0.00019 3.13868 D82 0.00183 0.00000 -0.00013 -0.00003 -0.00015 0.00168 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.081566 0.001800 NO RMS Displacement 0.018620 0.001200 NO Predicted change in Energy=-2.491219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025552 -0.294316 0.201285 2 6 0 1.207835 -0.449678 0.702396 3 6 0 2.085202 0.430207 1.586700 4 1 0 2.551595 1.204151 0.953633 5 6 0 3.279459 -0.441520 2.067730 6 1 0 3.770831 -0.920432 1.210876 7 1 0 4.030061 0.148361 2.599623 8 1 0 2.951214 -1.241448 2.743227 9 14 0 1.278478 1.316737 3.112818 10 6 0 -0.184938 0.316626 3.778034 11 1 0 -0.544557 0.738510 4.723890 12 1 0 -1.019921 0.312774 3.070779 13 1 0 0.087851 -0.729455 3.959557 14 6 0 0.749903 3.102925 2.731309 15 1 0 0.561366 3.633791 3.672059 16 1 0 1.533890 3.653521 2.197199 17 1 0 -0.162785 3.167150 2.131477 18 6 0 2.574738 1.459998 4.496704 19 6 0 3.526574 2.497863 4.494984 20 6 0 4.482425 2.617281 5.505058 21 6 0 4.507927 1.696602 6.554162 22 6 0 3.573156 0.660983 6.583609 23 6 0 2.622272 0.547976 5.567166 24 1 0 1.902838 -0.266356 5.616374 25 1 0 3.582438 -0.058190 7.399124 26 1 0 5.248794 1.787787 7.344441 27 1 0 5.203907 3.430262 5.475997 28 1 0 3.524121 3.233713 3.693148 29 6 0 -0.919594 0.912170 0.224013 30 1 0 -1.237724 1.166387 -0.795971 31 1 0 -1.838927 0.728567 0.797903 32 1 0 -0.427698 1.791476 0.642057 33 1 0 -0.421652 -1.135385 -0.369569 34 1 0 1.661059 -1.422394 0.499665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340333 0.000000 3 C 2.626707 1.525111 0.000000 4 H 3.074592 2.145684 1.103306 0.000000 5 C 3.798471 2.481094 1.554846 2.116419 0.000000 6 H 3.977916 2.655016 2.192445 2.463040 1.097727 7 H 4.732439 3.452837 2.210866 2.451497 1.092828 8 H 4.027364 2.798439 2.209516 3.056680 1.097236 9 Si 3.573935 2.989205 1.940561 2.509100 2.861398 10 C 3.632049 3.462164 3.157274 4.031569 3.937253 11 H 4.667981 4.544786 4.105197 4.900797 4.803202 12 H 3.096986 3.339680 3.443555 4.246479 4.478809 13 H 3.785077 3.455681 3.311295 4.341018 3.721326 14 C 4.306228 4.116695 3.199465 3.164106 4.404779 15 H 5.274540 5.090338 4.115064 4.153793 5.154615 16 H 4.690516 4.379154 3.326621 2.929435 4.453440 17 H 3.965630 4.123387 3.583446 3.550851 4.987545 18 C 5.318811 4.462293 3.125418 3.552372 3.164224 19 C 6.232953 5.333692 3.848489 3.894283 3.820026 20 C 7.545148 6.572271 5.087583 5.142034 4.755903 21 C 8.054516 7.052680 5.670012 5.952787 5.119451 22 C 7.389002 6.435603 5.218847 5.747630 4.657782 23 C 6.042607 5.163520 4.018261 4.660499 3.695544 24 H 5.748274 4.966268 4.093498 4.931980 3.810333 25 H 8.054951 7.116050 6.022003 6.648346 5.353737 26 H 9.120227 8.090263 6.708421 6.961173 6.057372 27 H 8.309169 7.335515 5.818357 5.695797 5.505495 28 H 6.102480 5.279881 3.790416 3.545401 4.026062 29 C 1.501811 2.570882 3.334367 3.559038 4.781612 30 H 2.144186 3.292040 4.154626 4.173904 5.584898 31 H 2.165773 3.268049 4.013728 4.418950 5.401800 32 H 2.169453 2.775136 3.009995 3.052575 4.556514 33 H 1.090948 2.067494 3.544346 4.008053 4.485543 34 H 2.050914 1.092103 2.189446 2.810317 2.457673 6 7 8 9 10 6 H 0.000000 7 H 1.771479 0.000000 8 H 1.767180 1.765248 0.000000 9 Si 3.851511 3.033098 3.078791 0.000000 10 C 4.875317 4.379860 3.651556 1.893230 0.000000 11 H 5.806542 5.078180 4.479249 2.500671 1.096338 12 H 5.285010 5.074577 4.277008 2.508455 1.094267 13 H 4.599571 4.261572 3.152846 2.514251 1.096197 14 C 5.255961 4.416585 4.870265 1.901422 3.119780 15 H 6.090898 5.032910 5.508362 2.489124 3.401733 16 H 5.186307 4.321916 5.125199 2.522727 4.072870 17 H 5.747101 5.187698 5.432031 2.542498 3.291980 18 C 4.230101 2.727136 3.242564 1.901567 3.072393 19 C 4.746553 3.060400 4.169188 2.891259 4.364302 20 C 5.609080 3.839499 4.986191 4.204700 5.482691 21 C 5.995239 4.273615 5.057541 4.734606 5.624429 22 C 5.604125 4.042733 4.330657 4.212120 4.702457 23 C 4.738425 3.308757 3.359296 2.901827 3.336907 24 H 4.829661 3.714546 3.210119 3.027177 2.842212 25 H 6.250870 4.824753 4.845195 5.056785 5.238884 26 H 6.865817 5.165880 5.968777 5.821677 6.664009 27 H 6.258874 4.519105 5.862382 5.045849 6.451159 28 H 4.845561 3.312275 4.610600 3.009068 4.719504 29 C 5.131512 5.543105 5.095848 3.652450 3.677697 30 H 5.785142 6.349487 5.989222 4.651076 4.769902 31 H 5.861666 6.166673 5.532694 3.927212 3.433156 32 H 5.030471 5.138434 5.003057 3.039913 3.473969 33 H 4.485636 5.502896 4.590967 4.585888 4.400792 34 H 2.282306 3.534015 2.594381 3.804968 4.144827 11 12 13 14 15 11 H 0.000000 12 H 1.772004 0.000000 13 H 1.771742 1.761625 0.000000 14 C 3.352084 3.321515 4.078485 0.000000 15 H 3.272929 3.727085 4.398271 1.096529 0.000000 16 H 4.381939 4.294844 4.940385 1.096842 1.766749 17 H 3.572764 3.124810 4.311406 1.094040 1.765089 18 C 3.209698 4.033728 3.356611 3.024211 3.075563 19 C 4.440926 5.241525 4.746270 3.344630 3.280243 20 C 5.423150 6.443002 5.735983 4.675602 4.446109 21 C 5.458519 6.678775 5.670521 5.542084 5.256859 22 C 4.518863 5.792890 4.578899 5.364145 5.136691 23 C 3.282716 4.421859 3.261829 4.251543 4.166656 24 H 2.792136 3.918923 2.500736 4.583112 4.559721 25 H 4.982338 6.328814 4.949076 6.309073 6.053810 26 H 6.444469 7.728947 6.665529 6.576518 6.234268 27 H 6.391872 7.364770 6.765860 5.242004 4.984857 28 H 4.882889 5.437604 5.252201 2.939136 2.989719 29 C 4.518817 2.910914 4.202876 3.724669 4.635675 30 H 5.579643 3.965835 5.288327 4.488045 5.411848 31 H 4.133869 2.451454 3.979241 4.009698 4.739463 32 H 4.217078 2.904476 4.198414 2.733426 3.681479 33 H 5.428620 3.780355 4.377865 5.380638 6.328201 34 H 5.232430 4.099889 3.863418 5.127275 6.069466 16 17 18 19 20 16 H 0.000000 17 H 1.766234 0.000000 18 C 3.344044 4.000338 0.000000 19 C 3.253636 4.432322 1.408246 0.000000 20 C 4.550778 5.767268 2.448541 1.395766 0.000000 21 C 5.626504 6.598349 2.833079 2.417703 1.396037 22 C 5.688100 6.329266 2.447537 2.781843 2.411876 23 C 4.710166 5.140095 1.407101 2.401957 2.783173 24 H 5.214625 5.310393 2.164581 3.396313 3.870662 25 H 6.710691 7.223408 3.427010 3.869180 3.399354 26 H 6.616311 7.639556 3.920156 3.404358 2.158404 27 H 4.926396 6.329014 3.428335 2.155272 1.087345 28 H 2.524900 4.004563 2.166355 1.088312 2.140410 29 C 4.174692 3.048953 5.546744 6.365848 7.744589 30 H 4.777734 3.705199 6.529432 7.243312 8.632969 31 H 4.678598 3.245699 5.804875 6.751846 8.104570 32 H 3.119857 2.044757 4.897224 5.565995 6.959888 33 H 5.774605 4.983378 6.276542 7.242435 8.523129 34 H 5.353756 5.201263 5.011917 5.900096 7.023748 21 22 23 24 25 21 C 0.000000 22 C 1.395411 0.000000 23 C 2.418512 1.396462 0.000000 24 H 3.393987 2.141370 1.087724 0.000000 25 H 2.156337 1.087364 2.155325 2.458168 0.000000 26 H 1.087078 2.157849 3.405063 4.289655 2.487441 27 H 2.156943 3.399274 3.870494 4.957999 4.300800 28 H 3.393521 3.869898 3.396831 4.310202 4.957246 29 C 8.375208 7.790530 6.420806 6.199404 8.525967 30 H 9.344415 8.823729 7.468033 7.282447 9.586090 31 H 8.622887 7.922728 6.533054 6.181290 8.578247 32 H 7.702103 7.251682 5.924973 5.865995 8.072200 33 H 8.958737 8.217793 6.880698 6.479967 8.806002 34 H 7.381716 6.709020 5.521400 5.251246 7.290767 26 27 28 29 30 26 H 0.000000 27 H 2.488136 0.000000 28 H 4.289188 2.457409 0.000000 29 C 9.461300 8.451117 6.096807 0.000000 30 H 10.427241 9.271316 6.863030 1.098271 0.000000 31 H 9.706436 8.876104 6.589422 1.099197 1.758853 32 H 8.783195 7.600497 5.196737 1.090826 1.764880 33 H 10.010237 9.309279 7.152888 2.189239 2.479102 34 H 8.368277 7.801533 5.945474 3.490838 4.096755 31 32 33 34 31 H 0.000000 32 H 1.773592 0.000000 33 H 2.616482 3.096762 0.000000 34 H 4.118918 3.835641 2.275001 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2158549 0.3380118 0.3224510 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.9679507422 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000825 -0.000300 -0.000625 Rot= 1.000000 -0.000138 -0.000025 -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) = -796.928494733 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 0.002159149 0.002443488 -0.004567057 2 6 -0.004442079 -0.003170433 0.007557538 3 6 0.006388718 -0.002494240 -0.003860587 4 1 -0.004146048 0.003232166 0.000898212 5 6 -0.000016613 -0.000023948 0.000026720 6 1 -0.000010824 -0.000001198 -0.000002158 7 1 0.000002819 0.000003753 0.000000429 8 1 0.000005427 -0.000007082 -0.000001865 9 14 0.000019645 0.000004226 -0.000004889 10 6 -0.000010580 0.000005475 0.000007954 11 1 0.000011121 -0.000004110 0.000005653 12 1 0.000017389 0.000006123 -0.000003644 13 1 -0.000000398 -0.000003760 0.000018228 14 6 -0.000000251 -0.000031814 0.000011720 15 1 0.000000038 0.000016464 -0.000005184 16 1 -0.000015871 0.000003648 -0.000003034 17 1 -0.000007990 -0.000001806 -0.000030389 18 6 -0.000003086 -0.000006486 0.000000169 19 6 0.000011935 -0.000002671 -0.000010005 20 6 0.000007412 -0.000005075 -0.000009723 21 6 0.000012425 -0.000000309 -0.000008825 22 6 0.000013130 0.000000676 0.000003792 23 6 0.000007754 0.000007908 -0.000010321 24 1 0.000005108 0.000001507 -0.000002643 25 1 0.000006848 -0.000000099 -0.000007047 26 1 0.000012203 0.000003088 -0.000011186 27 1 0.000007920 0.000001375 -0.000010085 28 1 0.000010268 0.000004612 0.000001292 29 6 0.000002255 0.000005403 -0.000018068 30 1 -0.000010725 -0.000002345 0.000008010 31 1 -0.000007505 0.000000370 0.000010066 32 1 -0.000012393 0.000015004 0.000022028 33 1 -0.000009553 -0.000000242 0.000009986 34 1 -0.000007647 0.000000334 -0.000015088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007557538 RMS 0.001430703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004125526 RMS 0.000497304 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 2 3 4 5 6 7 8 9 DE= -2.23D-06 DEPred=-2.49D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 9.9974D-01 3.4268D-01 Trust test= 8.94D-01 RLast= 1.14D-01 DXMaxT set to 5.94D-01 ITU= 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00028 0.00092 0.00118 0.00171 0.00302 Eigenvalues --- 0.00440 0.00717 0.01325 0.01767 0.02000 Eigenvalues --- 0.02061 0.02139 0.02177 0.02283 0.02396 Eigenvalues --- 0.02404 0.02475 0.02524 0.02804 0.02943 Eigenvalues --- 0.03139 0.03551 0.04153 0.04379 0.04570 Eigenvalues --- 0.05035 0.05182 0.05333 0.05381 0.05584 Eigenvalues --- 0.06794 0.06909 0.08484 0.09628 0.11922 Eigenvalues --- 0.12120 0.12759 0.13220 0.13537 0.13544 Eigenvalues --- 0.13787 0.14366 0.14373 0.14568 0.15043 Eigenvalues --- 0.15283 0.15609 0.15902 0.15979 0.16033 Eigenvalues --- 0.16252 0.16355 0.16474 0.16686 0.17027 Eigenvalues --- 0.17265 0.18617 0.19552 0.19989 0.20006 Eigenvalues --- 0.21832 0.21953 0.22383 0.23508 0.27564 Eigenvalues --- 0.31146 0.32551 0.33562 0.33662 0.33790 Eigenvalues --- 0.33886 0.33967 0.34031 0.34045 0.34133 Eigenvalues --- 0.34213 0.34400 0.34572 0.34604 0.34764 Eigenvalues --- 0.34830 0.34969 0.35127 0.35130 0.35158 Eigenvalues --- 0.35167 0.35308 0.35545 0.41539 0.41667 Eigenvalues --- 0.45509 0.45778 0.46720 0.49365 0.60980 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.46076128D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75604 0.43351 -0.05666 0.05143 -0.18432 Iteration 1 RMS(Cart)= 0.00142359 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53286 0.00000 0.00000 0.00001 0.00001 2.53287 R2 2.83801 0.00002 0.00001 -0.00003 -0.00001 2.83800 R3 2.06159 0.00000 0.00000 0.00000 0.00000 2.06160 R4 2.88204 -0.00001 0.00001 0.00002 0.00003 2.88207 R5 2.06378 0.00000 0.00000 0.00001 0.00001 2.06378 R6 2.08495 0.00000 0.00001 0.00000 0.00000 2.08495 R7 2.93823 0.00002 -0.00001 0.00003 0.00002 2.93826 R8 3.66713 -0.00004 -0.00007 -0.00003 -0.00010 3.66703 R9 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07440 R10 2.06515 0.00001 0.00000 0.00001 0.00001 2.06516 R11 2.07347 0.00000 0.00001 0.00000 0.00001 2.07348 R12 3.57769 -0.00001 -0.00001 0.00000 -0.00001 3.57767 R13 3.59317 0.00000 0.00003 -0.00005 -0.00002 3.59315 R14 3.59344 0.00001 0.00000 -0.00001 -0.00001 3.59343 R15 2.07178 -0.00001 0.00000 -0.00002 -0.00002 2.07176 R16 2.06786 -0.00001 0.00001 -0.00001 0.00000 2.06787 R17 2.07151 0.00001 0.00001 0.00001 0.00002 2.07153 R18 2.07214 0.00000 -0.00001 0.00002 0.00001 2.07215 R19 2.07273 -0.00001 -0.00001 0.00000 -0.00001 2.07272 R20 2.06744 0.00002 0.00001 -0.00002 0.00000 2.06743 R21 2.66120 0.00001 -0.00001 0.00001 0.00000 2.66120 R22 2.65904 -0.00001 0.00001 -0.00001 0.00000 2.65903 R23 2.63761 0.00000 0.00000 0.00001 0.00001 2.63762 R24 2.05661 0.00000 0.00000 0.00000 -0.00001 2.05660 R25 2.63813 0.00000 0.00000 0.00000 -0.00001 2.63812 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63694 0.00000 0.00001 0.00000 0.00001 2.63695 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63893 0.00000 -0.00001 0.00001 0.00000 2.63893 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R32 2.07543 0.00000 0.00000 -0.00001 -0.00001 2.07542 R33 2.07718 0.00000 0.00000 0.00001 0.00001 2.07719 R34 2.06136 0.00002 -0.00001 -0.00001 -0.00002 2.06134 A1 2.25916 0.00000 0.00015 0.00012 0.00028 2.25943 A2 2.02682 0.00000 -0.00006 -0.00009 -0.00015 2.02666 A3 1.99448 0.00000 -0.00010 -0.00004 -0.00013 1.99435 A4 2.31759 0.00000 0.00006 0.00025 0.00031 2.31789 A5 1.99954 0.00013 -0.00006 -0.00012 -0.00019 1.99935 A6 1.96357 -0.00001 0.00003 -0.00012 -0.00010 1.96348 A7 1.89145 0.00006 -0.00001 0.00012 0.00011 1.89156 A8 1.87318 0.00058 0.00006 -0.00004 0.00002 1.87319 A9 2.07192 -0.00046 -0.00011 0.00008 -0.00002 2.07189 A10 1.81946 0.00147 0.00026 0.00013 0.00039 1.81986 A11 1.88233 -0.00126 -0.00005 -0.00020 -0.00025 1.88207 A12 1.90936 -0.00011 -0.00010 -0.00008 -0.00018 1.90918 A13 1.92509 -0.00001 0.00001 -0.00003 -0.00002 1.92507 A14 1.95574 0.00000 0.00002 -0.00002 0.00000 1.95574 A15 1.94918 0.00002 -0.00001 0.00002 0.00002 1.94920 A16 1.88384 0.00000 -0.00001 0.00003 0.00002 1.88386 A17 1.87171 0.00000 -0.00003 -0.00003 -0.00006 1.87165 A18 1.87481 0.00000 0.00002 0.00002 0.00004 1.87485 A19 1.93514 0.00001 -0.00029 0.00000 -0.00029 1.93485 A20 1.96809 -0.00003 0.00003 0.00013 0.00016 1.96825 A21 1.90008 0.00000 0.00002 -0.00014 -0.00012 1.89996 A22 1.93036 0.00000 0.00003 -0.00008 -0.00005 1.93031 A23 1.88705 -0.00001 0.00010 0.00006 0.00016 1.88721 A24 1.83874 0.00004 0.00014 0.00002 0.00016 1.83890 A25 1.93201 0.00000 0.00010 0.00005 0.00015 1.93215 A26 1.94398 -0.00003 -0.00016 -0.00013 -0.00028 1.94370 A27 1.94974 0.00001 0.00003 0.00003 0.00006 1.94979 A28 1.88459 0.00001 0.00001 0.00012 0.00013 1.88472 A29 1.88177 -0.00001 0.00001 -0.00006 -0.00005 1.88172 A30 1.86874 0.00001 0.00001 -0.00001 0.00000 1.86874 A31 1.90758 0.00003 0.00010 0.00002 0.00012 1.90770 A32 1.95042 0.00001 0.00002 0.00000 0.00002 1.95044 A33 1.97911 -0.00001 -0.00015 0.00016 0.00000 1.97911 A34 1.87302 -0.00001 0.00000 -0.00005 -0.00004 1.87298 A35 1.87394 0.00000 0.00006 -0.00007 0.00000 1.87394 A36 1.87532 -0.00001 -0.00003 -0.00008 -0.00011 1.87521 A37 2.11225 0.00003 0.00003 0.00012 0.00015 2.11240 A38 2.12686 -0.00003 -0.00003 -0.00012 -0.00014 2.12672 A39 2.04405 -0.00001 0.00000 0.00000 -0.00001 2.04404 A40 2.12356 0.00000 0.00000 -0.00002 -0.00002 2.12355 A41 2.09172 0.00001 0.00001 0.00005 0.00006 2.09178 A42 2.06789 -0.00001 -0.00001 -0.00003 -0.00004 2.06785 A43 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 A44 2.09327 0.00000 0.00000 -0.00001 -0.00001 2.09326 A45 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A46 2.08641 0.00000 0.00000 -0.00001 -0.00001 2.08641 A47 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A48 2.09839 0.00000 0.00000 0.00002 0.00001 2.09840 A49 2.09537 0.00000 0.00000 -0.00002 -0.00002 2.09535 A50 2.09551 0.00001 -0.00001 0.00004 0.00003 2.09554 A51 2.09230 0.00000 0.00001 -0.00002 -0.00001 2.09229 A52 2.12267 0.00001 0.00000 0.00002 0.00003 2.12270 A53 2.09130 -0.00001 -0.00002 -0.00002 -0.00004 2.09127 A54 2.06920 0.00000 0.00002 0.00000 0.00001 2.06922 A55 1.92233 0.00000 -0.00002 -0.00004 -0.00006 1.92227 A56 1.95154 -0.00001 -0.00002 0.00000 -0.00003 1.95152 A57 1.96593 0.00002 0.00009 0.00001 0.00010 1.96603 A58 1.85592 0.00000 0.00001 -0.00001 0.00000 1.85592 A59 1.87544 0.00000 -0.00002 0.00005 0.00003 1.87548 A60 1.88779 -0.00001 -0.00004 -0.00001 -0.00005 1.88773 D1 0.13876 -0.00105 -0.00004 0.00012 0.00009 0.13885 D2 -3.08582 0.00106 0.00027 0.00020 0.00047 -3.08535 D3 -3.08759 -0.00105 -0.00013 0.00005 -0.00008 -3.08767 D4 -0.02899 0.00105 0.00018 0.00013 0.00031 -0.02869 D5 2.19176 0.00000 -0.00002 -0.00005 -0.00007 2.19169 D6 -2.03188 -0.00001 -0.00004 -0.00009 -0.00013 -2.03201 D7 0.09837 -0.00001 -0.00004 -0.00010 -0.00014 0.09822 D8 -0.86635 0.00000 0.00006 0.00003 0.00009 -0.86626 D9 1.19319 0.00000 0.00005 -0.00001 0.00004 1.19323 D10 -2.95974 -0.00001 0.00004 -0.00002 0.00002 -2.95972 D11 -1.39626 0.00413 0.00000 0.00000 0.00000 -1.39626 D12 2.93145 0.00212 -0.00033 -0.00019 -0.00052 2.93094 D13 0.75711 0.00211 -0.00015 -0.00011 -0.00026 0.75685 D14 1.82703 0.00205 -0.00030 -0.00007 -0.00038 1.82666 D15 -0.12844 0.00004 -0.00063 -0.00027 -0.00089 -0.12933 D16 -2.30278 0.00003 -0.00046 -0.00019 -0.00064 -2.30342 D17 0.90917 0.00041 0.00002 0.00012 0.00014 0.90931 D18 3.00835 0.00041 0.00002 0.00013 0.00015 3.00850 D19 -1.17043 0.00041 0.00006 0.00016 0.00022 -1.17021 D20 -1.09492 -0.00058 -0.00012 -0.00006 -0.00018 -1.09510 D21 1.00427 -0.00058 -0.00012 -0.00005 -0.00017 1.00410 D22 3.10867 -0.00058 -0.00008 -0.00002 -0.00010 3.10857 D23 -3.10433 0.00017 -0.00015 0.00014 -0.00001 -3.10434 D24 -1.00515 0.00017 -0.00015 0.00015 0.00001 -1.00514 D25 1.09926 0.00017 -0.00011 0.00019 0.00007 1.09933 D26 0.50572 0.00058 0.00101 0.00044 0.00145 0.50716 D27 -1.66966 0.00060 0.00117 0.00044 0.00161 -1.66805 D28 2.57954 0.00057 0.00096 0.00043 0.00139 2.58093 D29 2.66360 -0.00078 0.00087 0.00049 0.00136 2.66496 D30 0.48822 -0.00076 0.00104 0.00049 0.00153 0.48975 D31 -1.54577 -0.00079 0.00083 0.00047 0.00131 -1.54446 D32 -1.65086 0.00023 0.00110 0.00050 0.00160 -1.64926 D33 2.45694 0.00025 0.00127 0.00050 0.00177 2.45871 D34 0.42296 0.00022 0.00106 0.00049 0.00155 0.42451 D35 2.99522 0.00001 0.00000 0.00171 0.00171 2.99693 D36 -1.19095 0.00001 -0.00003 0.00182 0.00179 -1.18916 D37 0.89795 0.00001 -0.00010 0.00174 0.00164 0.89958 D38 -1.09135 -0.00002 -0.00016 0.00183 0.00167 -1.08968 D39 1.00567 -0.00002 -0.00019 0.00193 0.00175 1.00741 D40 3.09456 -0.00002 -0.00026 0.00186 0.00160 3.09615 D41 0.91355 0.00001 0.00008 0.00185 0.00193 0.91548 D42 3.01057 0.00002 0.00005 0.00195 0.00200 3.01258 D43 -1.18372 0.00001 -0.00002 0.00188 0.00186 -1.18187 D44 -2.87471 -0.00001 -0.00015 -0.00038 -0.00053 -2.87524 D45 -0.80414 0.00000 -0.00007 -0.00042 -0.00049 -0.80463 D46 1.31859 -0.00002 -0.00020 -0.00041 -0.00061 1.31798 D47 1.23049 0.00000 0.00019 -0.00042 -0.00023 1.23026 D48 -2.98213 0.00001 0.00027 -0.00046 -0.00019 -2.98233 D49 -0.85940 -0.00001 0.00014 -0.00045 -0.00032 -0.85972 D50 -0.80456 0.00000 -0.00002 -0.00047 -0.00049 -0.80504 D51 1.26601 0.00001 0.00006 -0.00051 -0.00045 1.26556 D52 -2.89445 -0.00001 -0.00007 -0.00050 -0.00057 -2.89501 D53 1.43235 -0.00001 0.00049 -0.00025 0.00024 1.43258 D54 -1.71745 0.00000 0.00058 -0.00001 0.00057 -1.71689 D55 -2.74714 0.00000 0.00021 -0.00030 -0.00009 -2.74723 D56 0.38625 0.00000 0.00030 -0.00006 0.00024 0.38649 D57 -0.68278 0.00000 0.00036 -0.00035 0.00002 -0.68276 D58 2.45061 0.00001 0.00045 -0.00010 0.00035 2.45095 D59 3.13953 0.00001 0.00012 0.00023 0.00035 3.13988 D60 0.00233 0.00001 0.00017 0.00023 0.00040 0.00273 D61 0.00577 0.00000 0.00004 -0.00001 0.00003 0.00580 D62 -3.13143 0.00000 0.00009 0.00000 0.00009 -3.13134 D63 -3.13716 -0.00001 -0.00011 -0.00023 -0.00035 -3.13750 D64 -0.00022 0.00000 -0.00009 -0.00020 -0.00030 -0.00051 D65 -0.00346 0.00000 -0.00003 0.00000 -0.00003 -0.00349 D66 3.13347 0.00000 -0.00001 0.00003 0.00002 3.13350 D67 -0.00400 0.00000 -0.00001 0.00000 0.00000 -0.00401 D68 -3.14100 0.00000 0.00000 0.00003 0.00003 -3.14097 D69 3.13326 0.00000 -0.00006 0.00000 -0.00006 3.13320 D70 -0.00374 0.00000 -0.00005 0.00003 -0.00002 -0.00376 D71 -0.00028 0.00000 -0.00004 0.00000 -0.00003 -0.00032 D72 -3.13833 0.00000 0.00001 -0.00001 0.00000 -3.13833 D73 3.13671 0.00000 -0.00004 -0.00002 -0.00007 3.13664 D74 -0.00134 0.00000 0.00000 -0.00004 -0.00003 -0.00137 D75 0.00254 0.00000 0.00005 -0.00001 0.00004 0.00258 D76 -3.13674 0.00000 0.00003 -0.00001 0.00002 -3.13672 D77 3.14058 0.00000 0.00000 0.00000 0.00001 3.14059 D78 0.00131 0.00000 -0.00002 0.00000 -0.00001 0.00129 D79 -0.00060 0.00000 -0.00001 0.00000 -0.00001 -0.00061 D80 -3.13760 0.00000 -0.00003 -0.00003 -0.00006 -3.13766 D81 3.13868 0.00000 0.00001 0.00000 0.00001 3.13869 D82 0.00168 0.00000 -0.00001 -0.00003 -0.00004 0.00164 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005183 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-2.129697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025420 -0.293085 0.200580 2 6 0 1.207645 -0.449124 0.702281 3 6 0 2.085264 0.429793 1.587327 4 1 0 2.552474 1.203757 0.954886 5 6 0 3.278371 -0.443140 2.069064 6 1 0 3.769953 -0.922278 1.212461 7 1 0 4.029095 0.145930 2.601693 8 1 0 2.948887 -1.242993 2.744052 9 14 0 1.278420 1.316492 3.113220 10 6 0 -0.184507 0.315721 3.778498 11 1 0 -0.545598 0.738457 4.723403 12 1 0 -1.018623 0.310031 3.070233 13 1 0 0.089194 -0.729829 3.961744 14 6 0 0.748855 3.102316 2.731431 15 1 0 0.559707 3.633254 3.672021 16 1 0 1.532612 3.653358 2.197454 17 1 0 -0.163665 3.165934 2.131281 18 6 0 2.574894 1.460409 4.496830 19 6 0 3.526380 2.498595 4.495016 20 6 0 4.482557 2.618067 5.504781 21 6 0 4.508758 1.697146 6.553651 22 6 0 3.574314 0.661228 6.583209 23 6 0 2.623111 0.548168 5.567074 24 1 0 1.903968 -0.266418 5.616307 25 1 0 3.584096 -0.058146 7.398539 26 1 0 5.249890 1.788397 7.343671 27 1 0 5.203740 3.431314 5.475675 28 1 0 3.523399 3.234698 3.693418 29 6 0 -0.919221 0.913579 0.222947 30 1 0 -1.236596 1.168001 -0.797216 31 1 0 -1.838989 0.730017 0.796165 32 1 0 -0.427533 1.792737 0.641520 33 1 0 -0.421403 -1.133857 -0.370796 34 1 0 1.660556 -1.421884 0.499039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340336 0.000000 3 C 2.626900 1.525128 0.000000 4 H 3.074906 2.145784 1.103307 0.000000 5 C 3.798523 2.481136 1.554859 2.116741 0.000000 6 H 3.978020 2.655104 2.192441 2.463458 1.097723 7 H 4.732565 3.452888 2.210881 2.451812 1.092834 8 H 4.027167 2.798389 2.209541 3.056934 1.097239 9 Si 3.574102 2.989153 1.940511 2.508850 2.861183 10 C 3.632829 3.462107 3.156914 4.031434 3.935678 11 H 4.668039 4.544627 4.105080 4.900641 4.802544 12 H 3.095983 3.337631 3.442016 4.245725 4.475909 13 H 3.788170 3.457430 3.311627 4.341394 3.719580 14 C 4.305049 4.115903 3.199584 3.164439 4.405387 15 H 5.273463 5.089694 4.115268 4.154082 5.155346 16 H 4.689283 4.378527 3.327018 2.929955 4.454823 17 H 3.963777 4.122036 3.583300 3.551261 4.987675 18 C 5.319223 4.462543 3.125239 3.551302 3.164242 19 C 6.233051 5.333893 3.848559 3.893279 3.821067 20 C 7.545277 6.572421 5.087436 5.140724 4.756596 21 C 8.054892 7.052825 5.669557 5.951189 5.119199 22 C 7.389638 6.435784 5.218205 5.746000 4.656685 23 C 6.043316 5.163753 4.017671 4.659084 3.694338 24 H 5.749204 4.966477 4.092708 4.930601 3.808300 25 H 8.055707 7.116196 6.021193 6.646602 5.352102 26 H 9.120593 8.090384 6.707918 6.959486 6.057073 27 H 8.309144 7.335657 5.818356 5.694625 5.506672 28 H 6.102400 5.280167 3.790956 3.544993 4.028034 29 C 1.501805 2.571046 3.335043 3.559860 4.782113 30 H 2.144136 3.292097 4.155208 4.174709 5.585362 31 H 2.165754 3.268206 4.014453 4.419793 5.402216 32 H 2.169510 2.775507 3.011032 3.053774 4.557494 33 H 1.090950 2.067402 3.544380 4.008218 4.485346 34 H 2.050800 1.092107 2.189397 2.810215 2.457691 6 7 8 9 10 6 H 0.000000 7 H 1.771493 0.000000 8 H 1.767139 1.765284 0.000000 9 Si 3.851326 3.032835 3.078588 0.000000 10 C 4.873904 4.378144 3.649360 1.893223 0.000000 11 H 5.805923 5.077456 4.478325 2.500771 1.096329 12 H 5.282079 5.072073 4.273103 2.508231 1.094267 13 H 4.598215 4.259051 3.150230 2.514295 1.096206 14 C 5.256582 4.417807 4.870524 1.901413 3.119715 15 H 6.091632 5.034251 5.508819 2.489215 3.401649 16 H 5.187711 4.324105 5.126291 2.522733 4.072839 17 H 5.747265 5.188540 5.431584 2.542490 3.292032 18 C 4.229946 2.726555 3.243530 1.901560 3.072557 19 C 4.747301 3.061442 4.171193 2.891375 4.364518 20 C 5.609444 3.839923 4.988142 4.204778 5.482913 21 C 5.994625 4.272507 5.058721 4.734611 5.624637 22 C 5.602741 4.040399 4.330859 4.212044 4.702607 23 C 4.737100 3.306369 3.359143 2.901708 3.337027 24 H 4.827620 3.711347 3.208645 3.026939 2.842210 25 H 6.248907 4.821764 4.844750 5.056652 5.238973 26 H 6.865109 5.164726 5.969961 5.821682 6.664226 27 H 6.259753 4.520322 5.864748 5.045968 6.451398 28 H 4.847307 3.314827 4.613142 3.009331 4.719770 29 C 5.132042 5.543785 5.095982 3.653169 3.679563 30 H 5.785637 6.350175 5.989303 4.651760 4.771838 31 H 5.862048 6.167293 5.532702 3.928223 3.435588 32 H 5.031517 5.139629 5.003649 3.040787 3.475811 33 H 4.485413 5.502770 4.590538 4.586063 4.401595 34 H 2.282134 3.534003 2.594588 3.805085 4.144681 11 12 13 14 15 11 H 0.000000 12 H 1.772081 0.000000 13 H 1.771708 1.761635 0.000000 14 C 3.351327 3.321991 4.078499 0.000000 15 H 3.272148 3.727880 4.397933 1.096532 0.000000 16 H 4.381327 4.295158 4.940496 1.096838 1.766719 17 H 3.571781 3.125503 4.311787 1.094039 1.765088 18 C 3.210922 4.033846 3.355915 3.024386 3.076124 19 C 4.441987 5.241838 4.745665 3.345049 3.281146 20 C 5.424558 6.443372 5.735069 4.676163 4.447287 21 C 5.460348 6.679089 5.669280 5.542629 5.258070 22 C 4.520898 5.793048 4.577464 5.364543 5.137684 23 C 3.284616 4.421894 3.260536 4.251750 4.167327 24 H 2.794177 3.918715 2.499147 4.583139 4.560123 25 H 4.984506 6.328887 4.947429 6.309438 6.054774 26 H 6.446384 7.729301 6.664209 6.577116 6.235569 27 H 6.393143 7.365213 6.765033 5.242625 4.986079 28 H 4.883526 5.438015 5.251974 2.939564 2.990447 29 C 4.519333 2.912249 4.206696 3.723645 4.634649 30 H 5.580253 3.967467 5.292181 4.487197 5.410939 31 H 4.134747 2.453727 3.983708 4.008739 4.738467 32 H 4.217489 2.906278 4.201693 2.732510 3.680500 33 H 5.428798 3.779176 4.381193 5.379449 6.327108 34 H 5.232537 4.097386 3.865028 5.126710 6.069111 16 17 18 19 20 16 H 0.000000 17 H 1.766159 0.000000 18 C 3.344025 4.000543 0.000000 19 C 3.253825 4.432721 1.408246 0.000000 20 C 4.551089 5.767846 2.448534 1.395770 0.000000 21 C 5.626780 6.598956 2.833087 2.417719 1.396033 22 C 5.688253 6.329747 2.447551 2.781863 2.411873 23 C 4.710173 5.140378 1.407100 2.401951 2.783146 24 H 5.214509 5.310514 2.164556 3.396293 3.870635 25 H 6.710822 7.223878 3.427012 3.869199 3.399363 26 H 6.616629 7.640236 3.920164 3.404366 2.158395 27 H 4.926785 6.329647 3.428328 2.155271 1.087346 28 H 2.525157 4.004927 2.166387 1.088308 2.140386 29 C 4.173314 3.047246 5.547426 6.366020 7.744821 30 H 4.776355 3.703919 6.529922 7.243213 8.632878 31 H 4.677310 3.243907 5.806096 6.752521 8.105414 32 H 3.118495 2.043205 4.897798 5.566066 6.959990 33 H 5.773345 4.981468 6.277085 7.242639 8.523389 34 H 5.353416 5.200007 5.012581 5.900787 7.024412 21 22 23 24 25 21 C 0.000000 22 C 1.395416 0.000000 23 C 2.418501 1.396460 0.000000 24 H 3.393983 2.141373 1.087722 0.000000 25 H 2.156359 1.087363 2.155313 2.458161 0.000000 26 H 1.087077 2.157862 3.405061 4.289667 2.487489 27 H 2.156935 3.399270 3.870469 4.957972 4.300812 28 H 3.393512 3.869913 3.396843 4.310205 4.957260 29 C 8.375842 7.791564 6.421941 6.200897 8.527206 30 H 9.344749 8.824531 7.468984 7.283817 9.587123 31 H 8.624260 7.924548 6.534904 6.183558 8.580349 32 H 7.702557 7.252500 5.925914 5.867241 8.073180 33 H 8.959298 8.218654 6.881611 6.481143 8.807028 34 H 7.382339 6.709617 5.522010 5.251742 7.291289 26 27 28 29 30 26 H 0.000000 27 H 2.488114 0.000000 28 H 4.289161 2.457365 0.000000 29 C 9.461921 8.451082 6.096608 0.000000 30 H 10.427533 9.270905 6.862550 1.098267 0.000000 31 H 9.707843 8.876646 6.589591 1.099204 1.758855 32 H 8.783620 7.600344 5.196460 1.090815 1.764891 33 H 10.010801 9.309363 7.152872 2.189144 2.478896 34 H 8.368884 7.802217 5.946260 3.490826 4.096495 31 32 33 34 31 H 0.000000 32 H 1.773554 0.000000 33 H 2.616368 3.096736 0.000000 34 H 4.118954 3.835910 2.274670 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2159776 0.3379953 0.3224130 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.9580150027 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000141 0.000136 0.000210 Rot= 1.000000 -0.000004 -0.000024 -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) = -796.928494940 A.U. after 7 cycles NFock= 7 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 0.002163920 0.002440579 -0.004573593 2 6 -0.004412360 -0.003168417 0.007525458 3 6 0.006340783 -0.002483437 -0.003828725 4 1 -0.004114204 0.003204361 0.000887341 5 6 -0.000010153 -0.000004839 -0.000001942 6 1 -0.000005756 -0.000001999 -0.000004035 7 1 -0.000000859 -0.000000435 -0.000004270 8 1 -0.000000864 -0.000001151 -0.000001861 9 14 0.000004256 -0.000002198 -0.000000021 10 6 -0.000004588 0.000007173 0.000003765 11 1 0.000006348 -0.000000078 0.000007239 12 1 0.000006792 0.000006030 0.000003183 13 1 0.000000457 -0.000001919 0.000013177 14 6 0.000002476 -0.000018663 0.000006981 15 1 0.000002168 0.000008901 -0.000001914 16 1 -0.000006254 0.000002950 -0.000003270 17 1 -0.000007474 -0.000000941 -0.000013582 18 6 -0.000000649 -0.000004954 0.000000113 19 6 0.000008166 -0.000000189 -0.000005111 20 6 0.000006114 -0.000000726 -0.000009998 21 6 0.000008643 -0.000001768 -0.000006658 22 6 0.000012632 0.000003045 -0.000000044 23 6 0.000007950 0.000005776 -0.000005383 24 1 0.000005669 0.000001513 0.000000072 25 1 0.000008752 0.000001058 -0.000005552 26 1 0.000012296 0.000001798 -0.000010611 27 1 0.000008175 -0.000000153 -0.000011242 28 1 0.000006788 0.000000495 -0.000005720 29 6 -0.000004078 0.000005422 0.000003841 30 1 -0.000011311 -0.000001134 0.000007451 31 1 -0.000007572 0.000000442 0.000010423 32 1 -0.000006753 0.000008519 0.000013407 33 1 -0.000010209 -0.000000936 0.000008624 34 1 -0.000009299 -0.000004124 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.007525458 RMS 0.001423593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004097295 RMS 0.000493791 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.07D-07 DEPred=-2.13D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 7.42D-03 DXMaxT set to 5.94D-01 ITU= 0 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00028 0.00091 0.00119 0.00168 0.00301 Eigenvalues --- 0.00498 0.00731 0.01316 0.01811 0.02001 Eigenvalues --- 0.02062 0.02140 0.02176 0.02283 0.02395 Eigenvalues --- 0.02406 0.02482 0.02522 0.02750 0.02965 Eigenvalues --- 0.03128 0.03557 0.04213 0.04389 0.04582 Eigenvalues --- 0.05047 0.05182 0.05339 0.05386 0.05577 Eigenvalues --- 0.06787 0.06923 0.08484 0.09698 0.11890 Eigenvalues --- 0.11953 0.12688 0.13163 0.13510 0.13563 Eigenvalues --- 0.13792 0.14374 0.14381 0.14623 0.15043 Eigenvalues --- 0.15250 0.15633 0.15914 0.15956 0.16034 Eigenvalues --- 0.16225 0.16347 0.16454 0.16687 0.17031 Eigenvalues --- 0.17254 0.18627 0.19532 0.19981 0.20003 Eigenvalues --- 0.21832 0.21955 0.22493 0.23567 0.27563 Eigenvalues --- 0.31242 0.32570 0.33563 0.33658 0.33785 Eigenvalues --- 0.33888 0.33954 0.34034 0.34048 0.34134 Eigenvalues --- 0.34196 0.34401 0.34563 0.34602 0.34761 Eigenvalues --- 0.34831 0.34974 0.35127 0.35130 0.35158 Eigenvalues --- 0.35165 0.35306 0.35511 0.41529 0.41667 Eigenvalues --- 0.45512 0.45777 0.46717 0.48708 0.60899 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.37231689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16616 -0.16777 0.07380 -0.04381 -0.02839 Iteration 1 RMS(Cart)= 0.00080122 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 0.00000 0.00000 0.00000 0.00001 2.53287 R2 2.83800 0.00001 0.00002 0.00000 0.00002 2.83802 R3 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R4 2.88207 -0.00002 0.00001 -0.00002 -0.00001 2.88206 R5 2.06378 0.00000 0.00000 0.00001 0.00000 2.06379 R6 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 R7 2.93826 0.00000 0.00000 -0.00001 -0.00001 2.93825 R8 3.66703 -0.00002 -0.00003 -0.00002 -0.00005 3.66698 R9 2.07440 0.00000 0.00000 0.00000 0.00000 2.07439 R10 2.06516 0.00000 0.00000 0.00001 0.00000 2.06516 R11 2.07348 0.00000 0.00001 -0.00001 0.00000 2.07348 R12 3.57767 0.00000 -0.00001 -0.00001 -0.00002 3.57765 R13 3.59315 0.00000 -0.00001 0.00000 -0.00001 3.59314 R14 3.59343 0.00000 0.00000 -0.00001 -0.00001 3.59342 R15 2.07176 0.00000 0.00000 -0.00001 0.00000 2.07176 R16 2.06787 0.00000 0.00000 0.00000 0.00000 2.06786 R17 2.07153 0.00000 0.00000 0.00001 0.00001 2.07154 R18 2.07215 0.00000 0.00000 0.00001 0.00000 2.07215 R19 2.07272 0.00000 -0.00001 0.00001 0.00000 2.07272 R20 2.06743 0.00001 0.00000 0.00002 0.00001 2.06745 R21 2.66120 0.00001 0.00000 0.00001 0.00001 2.66121 R22 2.65903 0.00000 0.00000 -0.00001 -0.00001 2.65902 R23 2.63762 0.00000 0.00000 -0.00001 0.00000 2.63762 R24 2.05660 0.00000 0.00000 0.00000 0.00000 2.05661 R25 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63695 0.00000 0.00000 -0.00001 0.00000 2.63695 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63893 0.00000 0.00000 0.00001 0.00000 2.63893 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R32 2.07542 0.00000 -0.00001 0.00000 -0.00001 2.07542 R33 2.07719 0.00000 0.00001 0.00001 0.00001 2.07721 R34 2.06134 0.00001 -0.00001 0.00000 0.00000 2.06134 A1 2.25943 -0.00001 0.00009 -0.00002 0.00007 2.25950 A2 2.02666 0.00001 -0.00005 0.00002 -0.00003 2.02663 A3 1.99435 0.00001 -0.00003 0.00000 -0.00003 1.99431 A4 2.31789 0.00000 0.00008 -0.00005 0.00003 2.31792 A5 1.99935 0.00014 -0.00005 0.00001 -0.00003 1.99932 A6 1.96348 -0.00001 -0.00003 0.00003 0.00000 1.96348 A7 1.89156 0.00006 0.00002 0.00001 0.00003 1.89160 A8 1.87319 0.00056 0.00000 0.00000 0.00000 1.87319 A9 2.07189 -0.00044 0.00001 -0.00006 -0.00005 2.07184 A10 1.81986 0.00145 0.00005 -0.00005 0.00000 1.81985 A11 1.88207 -0.00125 -0.00006 0.00010 0.00004 1.88212 A12 1.90918 -0.00010 0.00000 0.00000 -0.00001 1.90917 A13 1.92507 0.00000 0.00000 0.00000 -0.00001 1.92506 A14 1.95574 0.00000 0.00000 -0.00001 -0.00001 1.95573 A15 1.94920 0.00000 -0.00001 0.00002 0.00001 1.94921 A16 1.88386 0.00000 0.00002 -0.00002 0.00000 1.88386 A17 1.87165 0.00000 -0.00002 0.00001 -0.00001 1.87164 A18 1.87485 0.00000 0.00002 0.00000 0.00002 1.87487 A19 1.93485 0.00001 -0.00009 0.00000 -0.00008 1.93477 A20 1.96825 -0.00002 0.00003 -0.00001 0.00001 1.96827 A21 1.89996 0.00000 -0.00001 -0.00001 -0.00002 1.89994 A22 1.93031 0.00000 -0.00006 -0.00007 -0.00013 1.93018 A23 1.88721 -0.00001 0.00006 0.00005 0.00012 1.88732 A24 1.83890 0.00002 0.00008 0.00004 0.00013 1.83903 A25 1.93215 0.00000 0.00002 0.00001 0.00004 1.93219 A26 1.94370 -0.00001 -0.00010 -0.00011 -0.00021 1.94349 A27 1.94979 0.00001 0.00004 0.00008 0.00012 1.94992 A28 1.88472 0.00001 0.00003 0.00003 0.00006 1.88478 A29 1.88172 -0.00001 -0.00001 -0.00003 -0.00004 1.88167 A30 1.86874 0.00000 0.00002 0.00002 0.00004 1.86878 A31 1.90770 0.00001 0.00000 0.00010 0.00011 1.90781 A32 1.95044 0.00001 0.00003 0.00002 0.00005 1.95049 A33 1.97911 -0.00001 -0.00007 0.00001 -0.00007 1.97905 A34 1.87298 -0.00001 0.00000 -0.00004 -0.00004 1.87294 A35 1.87394 0.00000 0.00005 -0.00004 0.00001 1.87394 A36 1.87521 -0.00001 0.00000 -0.00006 -0.00006 1.87514 A37 2.11240 0.00001 0.00002 0.00000 0.00002 2.11242 A38 2.12672 0.00000 -0.00002 0.00000 -0.00001 2.12670 A39 2.04404 0.00000 0.00000 -0.00001 -0.00001 2.04403 A40 2.12355 0.00000 0.00000 0.00000 0.00000 2.12354 A41 2.09178 0.00000 0.00002 0.00001 0.00002 2.09180 A42 2.06785 0.00000 -0.00002 0.00000 -0.00002 2.06783 A43 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 A44 2.09326 0.00000 -0.00001 0.00000 -0.00001 2.09325 A45 2.09560 0.00000 0.00000 -0.00001 0.00000 2.09560 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08640 A47 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09836 A48 2.09840 0.00000 0.00000 0.00001 0.00001 2.09842 A49 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A50 2.09554 0.00000 0.00000 0.00002 0.00002 2.09557 A51 2.09229 0.00000 0.00000 -0.00001 -0.00002 2.09227 A52 2.12270 0.00000 0.00000 0.00001 0.00001 2.12271 A53 2.09127 0.00000 0.00000 -0.00001 -0.00002 2.09125 A54 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 A55 1.92227 0.00000 0.00001 -0.00002 -0.00001 1.92226 A56 1.95152 0.00000 -0.00002 0.00001 -0.00002 1.95150 A57 1.96603 0.00001 0.00003 0.00001 0.00005 1.96608 A58 1.85592 0.00000 0.00000 -0.00001 -0.00001 1.85591 A59 1.87548 0.00000 0.00003 -0.00001 0.00002 1.87550 A60 1.88773 0.00000 -0.00006 0.00002 -0.00004 1.88769 D1 0.13885 -0.00105 -0.00006 0.00017 0.00012 0.13897 D2 -3.08535 0.00104 -0.00005 0.00001 -0.00003 -3.08538 D3 -3.08767 -0.00105 0.00001 0.00011 0.00012 -3.08755 D4 -0.02869 0.00104 0.00001 -0.00005 -0.00003 -0.02872 D5 2.19169 0.00000 0.00038 0.00004 0.00042 2.19211 D6 -2.03201 0.00000 0.00038 0.00002 0.00040 -2.03161 D7 0.09822 0.00000 0.00031 0.00006 0.00037 0.09859 D8 -0.86626 0.00000 0.00032 0.00010 0.00042 -0.86583 D9 1.19323 0.00000 0.00032 0.00008 0.00040 1.19363 D10 -2.95972 0.00000 0.00025 0.00012 0.00037 -2.95935 D11 -1.39626 0.00410 0.00000 0.00000 0.00000 -1.39626 D12 2.93094 0.00213 -0.00006 0.00006 -0.00001 2.93093 D13 0.75685 0.00210 -0.00006 0.00011 0.00004 0.75689 D14 1.82666 0.00203 -0.00001 0.00016 0.00015 1.82681 D15 -0.12933 0.00006 -0.00007 0.00022 0.00014 -0.12919 D16 -2.30342 0.00004 -0.00007 0.00027 0.00020 -2.30323 D17 0.90931 0.00040 0.00006 0.00008 0.00015 0.90945 D18 3.00850 0.00040 0.00008 0.00005 0.00013 3.00863 D19 -1.17021 0.00040 0.00010 0.00005 0.00015 -1.17006 D20 -1.09510 -0.00057 0.00002 0.00009 0.00011 -1.09498 D21 1.00410 -0.00057 0.00004 0.00006 0.00010 1.00420 D22 3.10857 -0.00057 0.00006 0.00006 0.00012 3.10869 D23 -3.10434 0.00017 0.00007 0.00000 0.00007 -3.10427 D24 -1.00514 0.00017 0.00009 -0.00003 0.00006 -1.00508 D25 1.09933 0.00017 0.00011 -0.00003 0.00008 1.09941 D26 0.50716 0.00056 0.00083 -0.00019 0.00064 0.50780 D27 -1.66805 0.00057 0.00095 -0.00009 0.00087 -1.66718 D28 2.58093 0.00056 0.00084 -0.00013 0.00072 2.58165 D29 2.66496 -0.00078 0.00080 -0.00013 0.00067 2.66564 D30 0.48975 -0.00077 0.00093 -0.00003 0.00090 0.49065 D31 -1.54446 -0.00078 0.00082 -0.00006 0.00076 -1.54370 D32 -1.64926 0.00022 0.00082 -0.00013 0.00069 -1.64857 D33 2.45871 0.00023 0.00095 -0.00003 0.00092 2.45963 D34 0.42451 0.00022 0.00084 -0.00007 0.00077 0.42527 D35 2.99693 0.00001 0.00083 0.00025 0.00108 2.99802 D36 -1.18916 0.00001 0.00082 0.00022 0.00104 -1.18812 D37 0.89958 0.00001 0.00081 0.00022 0.00103 0.90062 D38 -1.08968 -0.00001 0.00076 0.00018 0.00094 -1.08874 D39 1.00741 -0.00001 0.00075 0.00016 0.00090 1.00831 D40 3.09615 -0.00001 0.00074 0.00015 0.00089 3.09704 D41 0.91548 0.00000 0.00086 0.00022 0.00109 0.91657 D42 3.01258 0.00000 0.00085 0.00020 0.00104 3.01362 D43 -1.18187 0.00001 0.00084 0.00020 0.00104 -1.18083 D44 -2.87524 0.00000 -0.00024 -0.00002 -0.00026 -2.87550 D45 -0.80463 0.00000 -0.00022 0.00002 -0.00021 -0.80484 D46 1.31798 -0.00001 -0.00026 -0.00004 -0.00030 1.31768 D47 1.23026 0.00000 -0.00010 0.00004 -0.00006 1.23019 D48 -2.98233 0.00000 -0.00008 0.00008 -0.00001 -2.98233 D49 -0.85972 0.00000 -0.00012 0.00002 -0.00010 -0.85981 D50 -0.80504 0.00000 -0.00019 -0.00001 -0.00020 -0.80524 D51 1.26556 0.00000 -0.00017 0.00003 -0.00015 1.26541 D52 -2.89501 0.00000 -0.00021 -0.00003 -0.00024 -2.89525 D53 1.43258 -0.00001 -0.00025 -0.00002 -0.00027 1.43231 D54 -1.71689 0.00000 -0.00018 0.00003 -0.00015 -1.71704 D55 -2.74723 0.00000 -0.00033 0.00001 -0.00031 -2.74754 D56 0.38649 0.00000 -0.00025 0.00006 -0.00019 0.38630 D57 -0.68276 0.00000 -0.00032 -0.00002 -0.00035 -0.68311 D58 2.45095 0.00000 -0.00025 0.00002 -0.00023 2.45073 D59 3.13988 0.00000 0.00008 0.00003 0.00011 3.13999 D60 0.00273 0.00000 0.00011 0.00000 0.00010 0.00284 D61 0.00580 0.00000 0.00001 -0.00001 -0.00001 0.00580 D62 -3.13134 0.00000 0.00003 -0.00004 -0.00001 -3.13136 D63 -3.13750 0.00000 -0.00007 -0.00004 -0.00011 -3.13761 D64 -0.00051 0.00000 -0.00006 -0.00002 -0.00008 -0.00060 D65 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D66 3.13350 0.00000 0.00001 0.00002 0.00003 3.13353 D67 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D68 -3.14097 0.00000 -0.00001 0.00001 0.00000 -3.14097 D69 3.13320 0.00000 -0.00003 0.00005 0.00001 3.13322 D70 -0.00376 0.00000 -0.00004 0.00004 0.00000 -0.00376 D71 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D72 -3.13833 0.00000 0.00000 -0.00001 -0.00001 -3.13834 D73 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D74 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D75 0.00258 0.00000 0.00001 0.00000 0.00001 0.00259 D76 -3.13672 0.00000 0.00001 -0.00002 -0.00001 -3.13673 D77 3.14059 0.00000 0.00001 0.00000 0.00001 3.14060 D78 0.00129 0.00000 0.00001 -0.00002 -0.00001 0.00128 D79 -0.00061 0.00000 -0.00001 0.00000 -0.00001 -0.00062 D80 -3.13766 0.00000 -0.00002 -0.00001 -0.00003 -3.13769 D81 3.13869 0.00000 -0.00001 0.00002 0.00002 3.13870 D82 0.00164 0.00000 -0.00002 0.00001 -0.00001 0.00163 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-3.543249D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025323 -0.292290 0.200218 2 6 0 1.207572 -0.448846 0.702185 3 6 0 2.085304 0.429571 1.587604 4 1 0 2.552955 1.203506 0.955453 5 6 0 3.277973 -0.443895 2.069445 6 1 0 3.769665 -0.922924 1.212844 7 1 0 4.028721 0.144782 2.602479 8 1 0 2.948027 -1.243859 2.744077 9 14 0 1.278367 1.316141 3.113490 10 6 0 -0.184304 0.315002 3.778746 11 1 0 -0.546225 0.738250 4.723103 12 1 0 -1.017908 0.308377 3.069888 13 1 0 0.089809 -0.730273 3.962992 14 6 0 0.748069 3.101717 2.731588 15 1 0 0.558578 3.632705 3.672084 16 1 0 1.531582 3.653106 2.197613 17 1 0 -0.164413 3.164847 2.131315 18 6 0 2.574941 1.460456 4.496957 19 6 0 3.526387 2.498683 4.494842 20 6 0 4.482708 2.618344 5.504447 21 6 0 4.509116 1.697579 6.553451 22 6 0 3.574720 0.661629 6.583308 23 6 0 2.623370 0.548384 5.567328 24 1 0 1.904286 -0.266240 5.616769 25 1 0 3.584649 -0.057644 7.398725 26 1 0 5.250376 1.788984 7.343333 27 1 0 5.203853 3.431616 5.475106 28 1 0 3.523277 3.234673 3.693140 29 6 0 -0.918740 0.914676 0.222431 30 1 0 -1.236126 1.168991 -0.797753 31 1 0 -1.838527 0.731495 0.795757 32 1 0 -0.426793 1.793769 0.640829 33 1 0 -0.421470 -1.132882 -0.371309 34 1 0 1.660111 -1.421789 0.498976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340340 0.000000 3 C 2.626913 1.525122 0.000000 4 H 3.074947 2.145802 1.103308 0.000000 5 C 3.798520 2.481126 1.554854 2.116733 0.000000 6 H 3.978070 2.655154 2.192432 2.463399 1.097722 7 H 4.732564 3.452882 2.210870 2.451832 1.092835 8 H 4.027097 2.798312 2.209544 3.056935 1.097240 9 Si 3.574047 2.989077 1.940484 2.508861 2.861150 10 C 3.633173 3.462082 3.156794 4.031502 3.935098 11 H 4.667959 4.544533 4.105067 4.900670 4.802485 12 H 3.095324 3.336489 3.441188 4.245368 4.474527 13 H 3.789928 3.458534 3.312055 4.341875 3.719129 14 C 4.304097 4.115351 3.199572 3.164723 4.405702 15 H 5.272606 5.089258 4.115339 4.154351 5.155796 16 H 4.688249 4.378047 3.327145 2.930308 4.455527 17 H 3.962358 4.121108 3.583097 3.551563 4.987672 18 C 5.319348 4.462671 3.125189 3.550882 3.164431 19 C 6.232814 5.333768 3.848373 3.892600 3.821391 20 C 7.545129 6.572358 5.087232 5.139948 4.756883 21 C 8.055078 7.052988 5.669422 5.950484 5.119369 22 C 7.390136 6.436160 5.218167 5.745467 4.656738 23 C 6.043855 5.164162 4.017690 4.658706 3.694362 24 H 5.750052 4.967081 4.092810 4.930395 3.808161 25 H 8.056393 7.116683 6.021174 6.646100 5.352053 26 H 9.120789 8.090550 6.707764 6.958727 6.057229 27 H 8.308803 7.335464 5.818101 5.693769 5.507007 28 H 6.101847 5.279831 3.790732 3.544305 4.028452 29 C 1.501817 2.571101 3.335162 3.559973 4.782215 30 H 2.144139 3.292244 4.155547 4.175171 5.585634 31 H 2.165759 3.268130 4.014303 4.419661 5.402073 32 H 2.169553 2.775651 3.011321 3.053899 4.557782 33 H 1.090949 2.067382 3.544364 4.008267 4.485293 34 H 2.050783 1.092110 2.189391 2.810287 2.457667 6 7 8 9 10 6 H 0.000000 7 H 1.771494 0.000000 8 H 1.767134 1.765297 0.000000 9 Si 3.851289 3.032764 3.078608 0.000000 10 C 4.873416 4.377461 3.648572 1.893212 0.000000 11 H 5.805886 5.077340 4.478291 2.500790 1.096328 12 H 5.280678 5.070867 4.271326 2.508060 1.094267 13 H 4.598017 4.258139 3.149433 2.514385 1.096213 14 C 5.256839 4.418463 4.870728 1.901406 3.119557 15 H 6.092019 5.035033 5.509223 2.489296 3.401530 16 H 5.188336 4.325270 5.126909 2.522767 4.072736 17 H 5.747210 5.188947 5.431339 2.542439 3.291815 18 C 4.230043 2.726448 3.244241 1.901556 3.072674 19 C 4.747430 3.061736 4.172085 2.891389 4.364686 20 C 5.609533 3.840056 4.989138 4.204784 5.483104 21 C 5.994656 4.272252 5.059682 4.734613 5.624828 22 C 5.602740 4.039833 4.331665 4.212038 4.702763 23 C 4.737116 3.305789 3.359804 2.901690 3.337143 24 H 4.827570 3.710540 3.208971 3.026898 2.842249 25 H 6.248845 4.821011 4.845424 5.056625 5.239095 26 H 6.865118 5.164449 5.970938 5.821685 6.664432 27 H 6.259856 4.520641 5.865777 5.045979 6.451601 28 H 4.847493 3.315485 4.613988 3.009382 4.719954 29 C 5.132137 5.543892 5.096063 3.653311 3.680542 30 H 5.785892 6.350527 5.989452 4.652112 4.772837 31 H 5.861985 6.167096 5.532546 3.927942 3.436299 32 H 5.031688 5.139927 5.004023 3.041341 3.477367 33 H 4.485446 5.502730 4.590365 4.585955 4.401769 34 H 2.282256 3.534004 2.594392 3.804954 4.144298 11 12 13 14 15 11 H 0.000000 12 H 1.772116 0.000000 13 H 1.771685 1.761666 0.000000 14 C 3.350717 3.322027 4.078456 0.000000 15 H 3.271560 3.728150 4.397721 1.096534 0.000000 16 H 4.380840 4.295110 4.940575 1.096837 1.766696 17 H 3.570927 3.125507 4.311801 1.094046 1.765099 18 C 3.211605 4.033903 3.355636 3.024521 3.076493 19 C 4.442679 5.241998 4.745428 3.345410 3.281894 20 C 5.425442 6.443586 5.734708 4.676530 4.448065 21 C 5.461406 6.679303 5.668793 5.542898 5.258682 22 C 4.521993 5.793198 4.576904 5.364675 5.138058 23 C 3.285590 4.421958 3.260029 4.251786 4.167536 24 H 2.795111 3.918674 2.498526 4.583038 4.560099 25 H 4.985631 6.329007 4.946776 6.309510 6.055051 26 H 6.447499 7.729548 6.663694 6.577403 6.236213 27 H 6.393992 7.365460 6.764706 5.243066 4.986974 28 H 4.884035 5.438199 5.251887 2.940075 2.991373 29 C 4.519507 2.912978 4.208899 3.722535 4.633601 30 H 5.580443 3.968239 5.294337 4.486502 5.410202 31 H 4.134506 2.454408 3.985803 4.006977 4.736706 32 H 4.218216 2.907943 4.204098 2.731721 3.679830 33 H 5.428603 3.778201 4.382883 5.378440 6.326163 34 H 5.232297 4.095711 3.865676 5.126254 6.068764 16 17 18 19 20 16 H 0.000000 17 H 1.766123 0.000000 18 C 3.344144 4.000660 0.000000 19 C 3.254105 4.433062 1.408250 0.000000 20 C 4.551377 5.768225 2.448533 1.395769 0.000000 21 C 5.626999 6.599245 2.833094 2.417725 1.396035 22 C 5.688380 6.329886 2.447558 2.781868 2.411870 23 C 4.710232 5.140409 1.407095 2.401944 2.783133 24 H 5.214480 5.310392 2.164540 3.396282 3.870620 25 H 6.710910 7.223955 3.427009 3.869203 3.399369 26 H 6.616858 7.640555 3.920171 3.404367 2.158392 27 H 4.927128 6.330117 3.428327 2.155267 1.087347 28 H 2.525576 4.005400 2.166405 1.088310 2.140375 29 C 4.171860 3.045672 5.547546 6.365668 7.744535 30 H 4.775274 3.702897 6.530172 7.243008 8.632694 31 H 4.675322 3.241538 5.805943 6.751924 8.104935 32 H 3.117041 2.042118 4.898085 5.565785 6.959735 33 H 5.772300 4.979928 6.277252 7.242462 8.523330 34 H 5.353171 5.199101 5.012794 5.900850 7.024562 21 22 23 24 25 21 C 0.000000 22 C 1.395413 0.000000 23 C 2.418496 1.396462 0.000000 24 H 3.393979 2.141375 1.087721 0.000000 25 H 2.156371 1.087362 2.155305 2.458149 0.000000 26 H 1.087077 2.157867 3.405062 4.289672 2.487519 27 H 2.156936 3.399267 3.870456 4.957958 4.300822 28 H 3.393511 3.869919 3.396847 4.310206 4.957265 29 C 8.375940 7.792046 6.422511 6.201849 8.527902 30 H 9.344913 8.825062 7.469613 7.284790 9.587844 31 H 8.624206 7.924890 6.535285 6.184358 8.580954 32 H 7.702698 7.253062 5.926625 5.868352 8.073943 33 H 8.959603 8.219276 6.882232 6.482075 8.807869 34 H 7.382680 6.710102 5.522468 5.252307 7.291864 26 27 28 29 30 26 H 0.000000 27 H 2.488107 0.000000 28 H 4.289149 2.457341 0.000000 29 C 9.462012 8.450546 6.095878 0.000000 30 H 10.427674 9.270467 6.862002 1.098264 0.000000 31 H 9.707811 8.875926 6.588601 1.099211 1.758853 32 H 8.783726 7.599800 5.195754 1.090813 1.764903 33 H 10.011136 9.309107 7.152364 2.189132 2.478737 34 H 8.369247 7.802277 5.946151 3.490848 4.096563 31 32 33 34 31 H 0.000000 32 H 1.773533 0.000000 33 H 2.616485 3.096730 0.000000 34 H 4.118880 3.836027 2.274608 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2160298 0.3379862 0.3224018 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.9549354733 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000019 0.000045 0.000088 Rot= 1.000000 -0.000006 -0.000009 -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) = -796.928494975 A.U. after 6 cycles NFock= 6 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 0.002166233 0.002442290 -0.004577438 2 6 -0.004420530 -0.003172637 0.007526781 3 6 0.006342614 -0.002483784 -0.003830186 4 1 -0.004114583 0.003206853 0.000887236 5 6 -0.000006060 -0.000002738 -0.000001245 6 1 -0.000005748 -0.000003071 -0.000003590 7 1 -0.000001314 -0.000002041 -0.000004910 8 1 -0.000002053 -0.000000842 -0.000001365 9 14 0.000000027 -0.000000515 -0.000001279 10 6 -0.000000426 0.000004436 0.000004845 11 1 0.000004329 0.000002290 0.000006786 12 1 0.000000663 0.000002518 0.000007670 13 1 0.000001072 0.000001876 0.000007089 14 6 0.000002185 -0.000006527 0.000003563 15 1 0.000002914 0.000003436 0.000000365 16 1 -0.000000592 0.000000763 -0.000002897 17 1 -0.000002217 0.000001966 0.000002211 18 6 0.000003852 -0.000000214 -0.000002380 19 6 0.000006180 0.000000716 -0.000005214 20 6 0.000006951 0.000000001 -0.000009682 21 6 0.000008622 -0.000000287 -0.000006981 22 6 0.000010320 0.000002264 -0.000003283 23 6 0.000006067 0.000002504 -0.000003578 24 1 0.000005233 0.000001755 0.000001002 25 1 0.000009953 0.000002047 -0.000004238 26 1 0.000011988 0.000001163 -0.000009961 27 1 0.000008115 -0.000000589 -0.000011041 28 1 0.000003696 -0.000000963 -0.000006883 29 6 -0.000007282 0.000000612 0.000008046 30 1 -0.000010375 -0.000000789 0.000007355 31 1 -0.000006323 0.000000521 0.000009183 32 1 -0.000004722 0.000000446 0.000004599 33 1 -0.000010615 -0.000001325 0.000007556 34 1 -0.000008174 -0.000002135 0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.007526781 RMS 0.001424371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004095816 RMS 0.000493559 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -3.49D-08 DEPred=-3.54D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.09D-03 DXMaxT set to 5.94D-01 ITU= 0 0 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00026 0.00092 0.00119 0.00169 0.00301 Eigenvalues --- 0.00487 0.00733 0.01315 0.01829 0.02001 Eigenvalues --- 0.02063 0.02140 0.02177 0.02283 0.02395 Eigenvalues --- 0.02405 0.02478 0.02521 0.02739 0.02997 Eigenvalues --- 0.03168 0.03580 0.04219 0.04399 0.04602 Eigenvalues --- 0.05047 0.05184 0.05348 0.05388 0.05577 Eigenvalues --- 0.06796 0.06921 0.08491 0.09689 0.11862 Eigenvalues --- 0.12041 0.12703 0.13141 0.13507 0.13572 Eigenvalues --- 0.13784 0.14376 0.14385 0.14621 0.15042 Eigenvalues --- 0.15197 0.15626 0.15918 0.15949 0.16035 Eigenvalues --- 0.16211 0.16342 0.16439 0.16687 0.17032 Eigenvalues --- 0.17250 0.18633 0.19522 0.19994 0.20039 Eigenvalues --- 0.21831 0.21954 0.22497 0.23561 0.27603 Eigenvalues --- 0.31216 0.32560 0.33565 0.33663 0.33794 Eigenvalues --- 0.33886 0.33952 0.34033 0.34049 0.34150 Eigenvalues --- 0.34186 0.34401 0.34572 0.34603 0.34755 Eigenvalues --- 0.34833 0.34984 0.35126 0.35130 0.35158 Eigenvalues --- 0.35164 0.35302 0.35492 0.41526 0.41665 Eigenvalues --- 0.45519 0.45777 0.46719 0.49078 0.61009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.35464149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19381 -0.14394 -0.01186 -0.04037 0.00236 Iteration 1 RMS(Cart)= 0.00101789 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 0.00000 0.00000 0.00000 0.00000 2.53288 R2 2.83802 0.00000 0.00001 0.00001 0.00002 2.83804 R3 2.06160 0.00000 0.00000 0.00000 0.00000 2.06159 R4 2.88206 0.00000 0.00000 0.00000 0.00000 2.88206 R5 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R6 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 R7 2.93825 0.00000 0.00001 0.00000 0.00001 2.93825 R8 3.66698 0.00000 -0.00002 -0.00001 -0.00003 3.66696 R9 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 R10 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R11 2.07348 0.00000 0.00000 0.00000 0.00000 2.07349 R12 3.57765 0.00000 -0.00001 0.00000 -0.00001 3.57764 R13 3.59314 0.00000 0.00001 0.00000 0.00001 3.59315 R14 3.59342 0.00000 -0.00001 0.00000 0.00000 3.59342 R15 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R16 2.06786 0.00000 0.00001 0.00000 0.00001 2.06787 R17 2.07154 0.00000 0.00001 0.00000 0.00000 2.07155 R18 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R19 2.07272 0.00000 0.00000 0.00000 0.00001 2.07273 R20 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 R21 2.66121 0.00000 0.00000 0.00000 0.00000 2.66121 R22 2.65902 0.00000 -0.00001 0.00000 -0.00001 2.65901 R23 2.63762 0.00000 0.00000 0.00000 0.00000 2.63762 R24 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R25 2.63812 0.00000 0.00000 0.00000 0.00001 2.63813 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63695 0.00000 0.00000 0.00000 0.00000 2.63695 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63893 0.00000 0.00000 0.00000 0.00000 2.63894 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R32 2.07542 0.00000 -0.00001 0.00000 -0.00001 2.07541 R33 2.07721 0.00000 0.00001 0.00000 0.00001 2.07722 R34 2.06134 0.00000 0.00000 0.00000 0.00001 2.06134 A1 2.25950 0.00000 -0.00004 -0.00001 -0.00006 2.25944 A2 2.02663 0.00000 0.00001 0.00001 0.00002 2.02665 A3 1.99431 0.00000 0.00003 0.00001 0.00004 1.99436 A4 2.31792 0.00004 -0.00003 0.00000 -0.00003 2.31789 A5 1.99932 0.00012 0.00000 0.00001 0.00001 1.99933 A6 1.96348 -0.00003 0.00001 0.00000 0.00001 1.96348 A7 1.89160 0.00006 0.00006 -0.00001 0.00005 1.89164 A8 1.87319 0.00055 -0.00002 0.00002 0.00000 1.87319 A9 2.07184 -0.00042 -0.00005 0.00000 -0.00005 2.07179 A10 1.81985 0.00145 -0.00003 0.00002 0.00000 1.81985 A11 1.88212 -0.00125 0.00010 -0.00001 0.00008 1.88220 A12 1.90917 -0.00011 -0.00006 -0.00001 -0.00007 1.90910 A13 1.92506 0.00000 -0.00001 0.00001 0.00000 1.92507 A14 1.95573 0.00000 -0.00001 0.00000 0.00000 1.95573 A15 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 A16 1.88386 0.00000 0.00001 -0.00001 0.00000 1.88386 A17 1.87164 0.00000 -0.00001 0.00000 -0.00001 1.87163 A18 1.87487 0.00000 0.00001 0.00000 0.00001 1.87488 A19 1.93477 0.00000 -0.00010 0.00000 -0.00010 1.93467 A20 1.96827 0.00000 0.00015 0.00002 0.00017 1.96844 A21 1.89994 0.00000 -0.00006 -0.00001 -0.00007 1.89987 A22 1.93018 0.00000 -0.00007 -0.00001 -0.00007 1.93010 A23 1.88732 0.00000 0.00009 0.00001 0.00010 1.88742 A24 1.83903 0.00000 -0.00001 -0.00002 -0.00003 1.83900 A25 1.93219 0.00000 0.00003 0.00001 0.00005 1.93224 A26 1.94349 0.00000 -0.00009 -0.00001 -0.00010 1.94339 A27 1.94992 0.00000 0.00003 0.00000 0.00003 1.94995 A28 1.88478 0.00000 0.00002 0.00000 0.00002 1.88480 A29 1.88167 0.00000 -0.00001 0.00000 -0.00002 1.88166 A30 1.86878 0.00000 0.00001 0.00000 0.00001 1.86879 A31 1.90781 0.00000 -0.00003 0.00000 -0.00003 1.90778 A32 1.95049 0.00000 0.00008 0.00001 0.00009 1.95058 A33 1.97905 0.00000 -0.00005 0.00000 -0.00005 1.97900 A34 1.87294 0.00000 -0.00001 0.00000 -0.00001 1.87293 A35 1.87394 0.00000 -0.00001 -0.00001 -0.00002 1.87392 A36 1.87514 0.00000 0.00003 0.00000 0.00003 1.87517 A37 2.11242 0.00000 -0.00004 -0.00001 -0.00005 2.11237 A38 2.12670 0.00000 0.00003 0.00001 0.00004 2.12675 A39 2.04403 0.00000 0.00001 0.00000 0.00001 2.04404 A40 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A41 2.09180 0.00000 0.00000 0.00000 -0.00001 2.09179 A42 2.06783 0.00000 0.00001 0.00001 0.00001 2.06785 A43 2.09433 0.00000 0.00000 0.00000 0.00000 2.09432 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08640 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.09836 0.00000 0.00000 0.00000 0.00000 2.09835 A48 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A49 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A50 2.09557 0.00000 0.00000 0.00000 0.00001 2.09557 A51 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A52 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A54 2.06922 0.00000 0.00001 0.00000 0.00001 2.06922 A55 1.92226 0.00000 -0.00001 0.00000 0.00000 1.92226 A56 1.95150 0.00000 0.00004 0.00000 0.00004 1.95154 A57 1.96608 0.00000 -0.00004 0.00000 -0.00004 1.96603 A58 1.85591 0.00000 0.00000 0.00000 0.00000 1.85591 A59 1.87550 0.00000 0.00001 0.00000 0.00000 1.87550 A60 1.88769 0.00000 0.00000 0.00001 0.00000 1.88769 D1 0.13897 -0.00105 0.00020 -0.00007 0.00014 0.13911 D2 -3.08538 0.00105 0.00001 0.00000 0.00001 -3.08537 D3 -3.08755 -0.00105 0.00019 -0.00005 0.00014 -3.08741 D4 -0.02872 0.00105 -0.00001 0.00002 0.00001 -0.02871 D5 2.19211 0.00000 0.00093 0.00005 0.00098 2.19309 D6 -2.03161 0.00000 0.00095 0.00006 0.00101 -2.03061 D7 0.09859 0.00000 0.00095 0.00006 0.00101 0.09960 D8 -0.86583 0.00000 0.00095 0.00003 0.00098 -0.86485 D9 1.19363 0.00000 0.00097 0.00004 0.00101 1.19463 D10 -2.95935 0.00000 0.00097 0.00004 0.00101 -2.95835 D11 -1.39626 0.00410 0.00000 0.00000 0.00000 -1.39626 D12 2.93093 0.00213 0.00001 -0.00002 -0.00001 2.93091 D13 0.75689 0.00211 0.00014 -0.00002 0.00012 0.75701 D14 1.82681 0.00203 0.00019 -0.00006 0.00013 1.82693 D15 -0.12919 0.00006 0.00020 -0.00009 0.00011 -0.12908 D16 -2.30323 0.00004 0.00034 -0.00009 0.00025 -2.30298 D17 0.90945 0.00039 0.00006 0.00000 0.00005 0.90950 D18 3.00863 0.00039 0.00006 -0.00001 0.00005 3.00868 D19 -1.17006 0.00039 0.00007 -0.00001 0.00007 -1.16999 D20 -1.09498 -0.00057 0.00001 -0.00001 0.00001 -1.09498 D21 1.00420 -0.00057 0.00001 -0.00001 0.00000 1.00420 D22 3.10869 -0.00057 0.00003 -0.00001 0.00002 3.10871 D23 -3.10427 0.00018 -0.00006 0.00000 -0.00006 -3.10433 D24 -1.00508 0.00018 -0.00006 0.00000 -0.00006 -1.00514 D25 1.09941 0.00018 -0.00004 0.00000 -0.00005 1.09936 D26 0.50780 0.00055 0.00063 0.00012 0.00075 0.50855 D27 -1.66718 0.00055 0.00068 0.00011 0.00080 -1.66639 D28 2.58165 0.00055 0.00064 0.00013 0.00077 2.58242 D29 2.66564 -0.00078 0.00075 0.00009 0.00085 2.66648 D30 0.49065 -0.00077 0.00081 0.00009 0.00090 0.49155 D31 -1.54370 -0.00078 0.00077 0.00010 0.00087 -1.54283 D32 -1.64857 0.00022 0.00075 0.00011 0.00085 -1.64772 D33 2.45963 0.00022 0.00080 0.00010 0.00090 2.46053 D34 0.42527 0.00022 0.00076 0.00012 0.00087 0.42615 D35 2.99802 0.00000 0.00051 -0.00002 0.00049 2.99851 D36 -1.18812 0.00000 0.00050 -0.00002 0.00049 -1.18763 D37 0.90062 0.00000 0.00048 -0.00002 0.00046 0.90107 D38 -1.08874 0.00000 0.00058 0.00000 0.00058 -1.08815 D39 1.00831 0.00000 0.00058 0.00000 0.00058 1.00889 D40 3.09704 0.00000 0.00055 0.00000 0.00055 3.09760 D41 0.91657 0.00000 0.00058 -0.00001 0.00057 0.91714 D42 3.01362 0.00000 0.00058 -0.00001 0.00056 3.01419 D43 -1.18083 0.00000 0.00055 -0.00002 0.00054 -1.18030 D44 -2.87550 0.00000 0.00104 0.00028 0.00131 -2.87419 D45 -0.80484 0.00000 0.00105 0.00028 0.00133 -0.80351 D46 1.31768 0.00000 0.00111 0.00029 0.00139 1.31907 D47 1.23019 0.00000 0.00111 0.00027 0.00137 1.23157 D48 -2.98233 0.00000 0.00112 0.00027 0.00139 -2.98094 D49 -0.85981 0.00000 0.00118 0.00028 0.00146 -0.85836 D50 -0.80524 0.00000 0.00104 0.00026 0.00131 -0.80394 D51 1.26541 0.00000 0.00106 0.00027 0.00132 1.26674 D52 -2.89525 0.00000 0.00112 0.00027 0.00139 -2.89386 D53 1.43231 0.00000 -0.00009 -0.00005 -0.00014 1.43217 D54 -1.71704 0.00000 -0.00007 -0.00008 -0.00015 -1.71719 D55 -2.74754 0.00000 -0.00019 -0.00005 -0.00024 -2.74778 D56 0.38630 0.00000 -0.00017 -0.00008 -0.00025 0.38605 D57 -0.68311 0.00000 -0.00023 -0.00006 -0.00029 -0.68340 D58 2.45073 0.00000 -0.00021 -0.00009 -0.00030 2.45043 D59 3.13999 0.00000 0.00003 -0.00003 0.00000 3.13999 D60 0.00284 0.00000 0.00003 -0.00003 0.00000 0.00284 D61 0.00580 0.00000 0.00001 0.00000 0.00001 0.00580 D62 -3.13136 0.00000 0.00001 0.00000 0.00001 -3.13135 D63 -3.13761 0.00000 -0.00002 0.00003 0.00001 -3.13761 D64 -0.00060 0.00000 -0.00001 0.00002 0.00001 -0.00059 D65 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 D66 3.13353 0.00000 0.00001 -0.00001 0.00000 3.13353 D67 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D68 -3.14097 0.00000 0.00000 0.00000 -0.00001 -3.14097 D69 3.13322 0.00000 -0.00001 0.00000 -0.00001 3.13321 D70 -0.00376 0.00000 -0.00001 0.00000 -0.00001 -0.00376 D71 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D72 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D73 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D74 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00138 D75 0.00259 0.00000 0.00001 0.00000 0.00000 0.00259 D76 -3.13673 0.00000 0.00000 0.00000 0.00000 -3.13673 D77 3.14060 0.00000 0.00001 0.00000 0.00001 3.14061 D78 0.00128 0.00000 0.00000 0.00000 0.00000 0.00129 D79 -0.00062 0.00000 -0.00001 0.00000 -0.00001 -0.00063 D80 -3.13769 0.00000 -0.00001 0.00001 -0.00001 -3.13770 D81 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D82 0.00163 0.00000 -0.00001 0.00001 0.00000 0.00163 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004092 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-4.382914D-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) 1.3403 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5251 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1033 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5549 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9405 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0928 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8932 -DE/DX = 0.0 ! ! R13 R(9,14) 1.9014 -DE/DX = 0.0 ! ! R14 R(9,18) 1.9016 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0943 -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) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.094 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4083 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4071 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3958 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0883 -DE/DX = 0.0 ! ! R25 R(20,21) 1.396 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3954 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3965 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0983 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0992 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,29) 129.4597 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.1173 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.2658 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.8069 -DE/DX = 0.0 ! ! A5 A(1,2,34) 114.5526 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 112.4988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3804 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 107.3261 -DE/DX = 0.0005 ! ! A9 A(2,3,9) 118.7075 -DE/DX = -0.0004 ! ! A10 A(4,3,5) 104.2699 -DE/DX = 0.0015 ! ! A11 A(4,3,9) 107.8374 -DE/DX = -0.0013 ! ! A12 A(5,3,9) 109.3875 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.2981 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.055 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6813 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9372 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2372 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.4222 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.854 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.7734 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8585 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.591 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.1357 -DE/DX = 0.0 ! ! A24 A(14,9,18) 105.3685 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.7064 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.3537 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.722 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.99 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.8118 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.0733 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.3094 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7549 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.391 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3115 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.3689 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4378 -DE/DX = 0.0 ! ! A37 A(9,18,19) 121.033 -DE/DX = 0.0 ! ! A38 A(9,18,23) 121.8512 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1144 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.67 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8514 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4781 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.996 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9345 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0689 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5422 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2271 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2304 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0543 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0671 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8784 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.6223 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8198 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.5574 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.1376 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.8126 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.6478 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.336 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.4582 -DE/DX = 0.0 ! ! A60 A(31,29,32) 108.1568 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 7.9625 -DE/DX = -0.001 ! ! D2 D(29,1,2,34) -176.7793 -DE/DX = 0.001 ! ! D3 D(33,1,2,3) -176.9038 -DE/DX = -0.001 ! ! D4 D(33,1,2,34) -1.6456 -DE/DX = 0.001 ! ! D5 D(2,1,29,30) 125.5987 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.4029 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 5.6488 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -49.6086 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 68.3898 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -169.5585 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -79.9998 -DE/DX = 0.0041 ! ! D12 D(1,2,3,5) 167.9298 -DE/DX = 0.0021 ! ! D13 D(1,2,3,9) 43.3667 -DE/DX = 0.0021 ! ! D14 D(34,2,3,4) 104.6684 -DE/DX = 0.002 ! ! D15 D(34,2,3,5) -7.402 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -131.9652 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.1077 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) 172.3821 -DE/DX = 0.0004 ! ! D19 D(2,3,5,8) -67.0394 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -62.7378 -DE/DX = -0.0006 ! ! D21 D(4,3,5,7) 57.5366 -DE/DX = -0.0006 ! ! D22 D(4,3,5,8) 178.115 -DE/DX = -0.0006 ! ! D23 D(9,3,5,6) -177.8614 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -57.587 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 62.9915 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 29.0949 -DE/DX = 0.0006 ! ! D27 D(2,3,9,14) -95.5226 -DE/DX = 0.0006 ! ! D28 D(2,3,9,18) 147.9175 -DE/DX = 0.0006 ! ! D29 D(4,3,9,10) 152.7296 -DE/DX = -0.0008 ! ! D30 D(4,3,9,14) 28.1122 -DE/DX = -0.0008 ! ! D31 D(4,3,9,18) -88.4477 -DE/DX = -0.0008 ! ! D32 D(5,3,9,10) -94.4563 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 140.9263 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 24.3664 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) 171.7738 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -68.0741 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 51.6015 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -62.3801 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.7721 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.4476 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 52.5156 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 172.6678 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -67.6567 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -164.7538 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -46.1139 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 75.4974 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 70.485 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -170.8751 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -49.2637 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -46.1371 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 72.5028 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -165.8858 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 82.0653 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -98.379 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -157.4224 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 22.1333 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -39.1393 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 140.4164 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.9081 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1625 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.3321 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.4135 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.772 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0341 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1997 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.5381 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.229 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9642 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.52 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.2152 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0186 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8136 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.7162 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0788 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.1482 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.7215 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9432 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0735 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0356 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7766 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8344 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01150000 RMS(Int)= 0.00513183 Iteration 2 RMS(Cart)= 0.00012050 RMS(Int)= 0.00513167 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00513167 Iteration 1 RMS(Cart)= 0.00694362 RMS(Int)= 0.00312310 Iteration 2 RMS(Cart)= 0.00420564 RMS(Int)= 0.00347515 Iteration 3 RMS(Cart)= 0.00255191 RMS(Int)= 0.00397049 Iteration 4 RMS(Cart)= 0.00155015 RMS(Int)= 0.00434184 Iteration 5 RMS(Cart)= 0.00094226 RMS(Int)= 0.00458713 Iteration 6 RMS(Cart)= 0.00057299 RMS(Int)= 0.00474237 Iteration 7 RMS(Cart)= 0.00034852 RMS(Int)= 0.00483881 Iteration 8 RMS(Cart)= 0.00021202 RMS(Int)= 0.00489818 Iteration 9 RMS(Cart)= 0.00012899 RMS(Int)= 0.00493455 Iteration 10 RMS(Cart)= 0.00007848 RMS(Int)= 0.00495677 Iteration 11 RMS(Cart)= 0.00004775 RMS(Int)= 0.00497032 Iteration 12 RMS(Cart)= 0.00002906 RMS(Int)= 0.00497858 Iteration 13 RMS(Cart)= 0.00001768 RMS(Int)= 0.00498361 Iteration 14 RMS(Cart)= 0.00001076 RMS(Int)= 0.00498667 Iteration 15 RMS(Cart)= 0.00000655 RMS(Int)= 0.00498853 Iteration 16 RMS(Cart)= 0.00000398 RMS(Int)= 0.00498967 Iteration 17 RMS(Cart)= 0.00000242 RMS(Int)= 0.00499036 Iteration 18 RMS(Cart)= 0.00000147 RMS(Int)= 0.00499078 Iteration 19 RMS(Cart)= 0.00000090 RMS(Int)= 0.00499103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030507 -0.274805 0.188392 2 6 0 1.186599 -0.459529 0.718678 3 6 0 2.077838 0.411644 1.597748 4 1 0 2.514212 1.208260 0.971323 5 6 0 3.272818 -0.458079 2.080645 6 1 0 3.767040 -0.935211 1.224441 7 1 0 4.021035 0.132876 2.614717 8 1 0 2.944731 -1.259354 2.754631 9 14 0 1.273166 1.298780 3.124484 10 6 0 -0.179764 0.290860 3.800752 11 1 0 -0.539932 0.715499 4.745154 12 1 0 -1.016645 0.276056 3.095880 13 1 0 0.101975 -0.751890 3.987813 14 6 0 0.729571 3.079602 2.739050 15 1 0 0.542894 3.613095 3.678691 16 1 0 1.506216 3.633702 2.197883 17 1 0 -0.187158 3.134786 2.144486 18 6 0 2.575953 1.456271 4.500664 19 6 0 3.520945 2.500328 4.489666 20 6 0 4.481734 2.629719 5.493818 21 6 0 4.519260 1.713136 6.546150 22 6 0 3.591443 0.671575 6.584792 23 6 0 2.635555 0.548601 5.574207 24 1 0 1.921777 -0.270242 5.630464 25 1 0 3.610033 -0.044512 7.402861 26 1 0 5.264032 1.812114 7.331810 27 1 0 5.197686 3.447297 5.457649 28 1 0 3.509120 3.233224 3.685208 29 6 0 -0.892774 0.954888 0.183187 30 1 0 -1.181697 1.209801 -0.845306 31 1 0 -1.829039 0.799644 0.737899 32 1 0 -0.387238 1.824105 0.606037 33 1 0 -0.435489 -1.108833 -0.386557 34 1 0 1.629195 -1.436764 0.514145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340400 0.000000 3 C 2.627283 1.525128 0.000000 4 H 3.047631 2.146603 1.103371 0.000000 5 C 3.811321 2.491439 1.554858 2.140739 0.000000 6 H 3.991353 2.672217 2.192437 2.495619 1.097723 7 H 4.740069 3.461204 2.210871 2.475421 1.092835 8 H 4.050551 2.806395 2.209551 3.074842 1.097242 9 Si 3.577201 2.981114 1.940470 2.486863 2.859153 10 C 3.659426 3.453869 3.156672 4.013078 3.929376 11 H 4.690874 4.535869 4.105022 4.879796 4.797286 12 H 3.119200 3.323622 3.440728 4.224890 4.468686 13 H 3.831549 3.456751 3.312138 4.331315 3.711855 14 C 4.282011 4.100759 3.199748 3.132367 4.406448 15 H 5.256115 5.075657 4.115296 4.123005 5.155647 16 H 4.655749 4.364029 3.326947 2.898841 4.458397 17 H 3.933975 4.103564 3.583941 3.519263 4.988406 18 C 5.327847 4.461391 3.125105 3.538583 3.163360 19 C 6.230179 5.332005 3.848161 3.880940 3.823234 20 C 7.546133 6.572924 5.087035 5.132704 4.758752 21 C 8.066807 7.055957 5.669312 5.945907 5.119426 22 C 7.411349 6.440028 5.218157 5.741036 4.654565 23 C 6.065715 5.166426 4.017714 4.651496 3.691136 24 H 5.781660 4.970107 4.092936 4.923875 3.802869 25 H 8.084252 7.122049 6.021215 6.643414 5.348901 26 H 9.133225 8.094402 6.707653 6.955713 6.057512 27 H 8.303802 7.335527 5.817859 5.686954 5.510103 28 H 6.087934 5.275493 3.790431 3.529234 4.031895 29 C 1.501891 2.571209 3.334761 3.506124 4.790509 30 H 2.144254 3.292649 4.150920 4.118238 5.584418 31 H 2.165898 3.268020 4.019150 4.368670 5.423447 32 H 2.169587 2.775722 3.009175 2.988496 4.558381 33 H 1.090953 2.067440 3.544873 3.989171 4.501344 34 H 2.052042 1.092114 2.189084 2.826379 2.472497 6 7 8 9 10 6 H 0.000000 7 H 1.771494 0.000000 8 H 1.767128 1.765307 0.000000 9 Si 3.849712 3.028197 3.078144 0.000000 10 C 4.870101 4.367877 3.641428 1.893211 0.000000 11 H 5.802609 5.067606 4.472707 2.500823 1.096328 12 H 5.277603 5.062632 4.262211 2.507991 1.094273 13 H 4.593750 4.245849 3.139988 2.514413 1.096218 14 C 5.257278 4.419546 4.871726 1.901416 3.119484 15 H 6.091432 5.034027 5.510306 2.489277 3.402114 16 H 5.189786 4.330572 5.130428 2.522849 4.072629 17 H 5.748655 5.190518 5.430421 2.542413 3.291077 18 C 4.227471 2.719638 3.249500 1.901559 3.072789 19 C 4.746070 3.061103 4.180619 2.891358 4.364813 20 C 5.607770 3.838709 4.999041 4.204765 5.483274 21 C 5.991674 4.266335 5.068575 4.734619 5.625025 22 C 5.598746 4.029422 4.337840 4.212069 4.702958 23 C 4.733119 3.294080 3.363673 2.901727 3.337303 24 H 4.822885 3.696501 3.208613 3.026956 2.842386 25 H 6.244267 4.809024 4.850208 5.056668 5.239296 26 H 6.862123 5.159055 5.980271 5.821694 6.664645 27 H 6.258848 4.522407 5.876621 5.045953 6.451773 28 H 4.847447 3.319663 4.622528 3.009314 4.720034 29 C 5.135226 5.543786 5.122659 3.668894 3.746478 30 H 5.777104 6.340343 6.006970 4.668351 4.840887 31 H 5.878991 6.179837 5.576339 3.945706 3.515685 32 H 5.025363 5.131074 5.022568 3.061941 3.549661 33 H 4.504076 5.514534 4.616882 4.587320 4.422453 34 H 2.307911 3.549234 2.604205 3.797871 4.130230 11 12 13 14 15 11 H 0.000000 12 H 1.772137 0.000000 13 H 1.771677 1.761683 0.000000 14 C 3.350384 3.322118 4.078433 0.000000 15 H 3.271991 3.729297 4.398075 1.096535 0.000000 16 H 4.380779 4.294766 4.940563 1.096843 1.766693 17 H 3.569436 3.124986 4.311346 1.094049 1.765089 18 C 3.212049 4.033991 3.355527 3.024502 3.075851 19 C 4.443153 5.242112 4.745327 3.345442 3.280963 20 C 5.426036 6.443757 5.734598 4.676523 4.447041 21 C 5.462078 6.679506 5.668673 5.542832 5.257723 22 C 4.522660 5.793394 4.576782 5.364572 5.137277 23 C 3.286169 4.422098 3.259900 4.251689 4.166934 24 H 2.795617 3.918786 2.498393 4.582912 4.559720 25 H 4.986305 6.329218 4.946656 6.309381 6.054327 26 H 6.448206 7.729779 6.663578 6.577333 6.235219 27 H 6.394579 7.365639 6.764604 5.243094 4.985907 28 H 4.884388 5.438262 5.251794 2.940188 2.990458 29 C 4.581850 2.993316 4.286934 3.698493 4.620147 30 H 5.648844 4.053649 5.371694 4.471768 5.405237 31 H 4.210340 2.548373 4.086320 3.968538 4.710608 32 H 4.287728 2.998654 4.279193 2.715378 3.675165 33 H 5.447343 3.792496 4.421695 5.354415 6.307145 34 H 5.219079 4.074258 3.855882 5.114400 6.057679 16 17 18 19 20 16 H 0.000000 17 H 1.766149 0.000000 18 C 3.344898 4.000471 0.000000 19 C 3.255141 4.433107 1.408256 0.000000 20 C 4.552458 5.768160 2.448537 1.395771 0.000000 21 C 5.628005 6.598947 2.833097 2.417732 1.396042 22 C 5.689230 6.329419 2.447561 2.781880 2.411881 23 C 4.710926 5.139947 1.407094 2.401953 2.783144 24 H 5.214987 5.309790 2.164542 3.396294 3.870636 25 H 6.711714 7.223372 3.427014 3.869218 3.399385 26 H 6.617898 7.640240 3.920176 3.404375 2.158398 27 H 4.928263 6.330186 3.428336 2.155273 1.087350 28 H 2.526686 4.005744 2.166409 1.088315 2.140389 29 C 4.121917 3.016048 5.560940 6.357284 7.739069 30 H 4.728760 3.692362 6.539119 7.227879 8.618301 31 H 4.613823 3.182318 5.830395 6.752067 8.111337 32 H 3.064928 2.030947 4.907537 5.551013 6.945956 33 H 5.739441 4.947337 6.287564 7.242717 8.528461 34 H 5.344130 5.182299 5.015808 5.906283 7.033519 21 22 23 24 25 21 C 0.000000 22 C 1.395417 0.000000 23 C 2.418504 1.396469 0.000000 24 H 3.393993 2.141388 1.087726 0.000000 25 H 2.156380 1.087366 2.155311 2.458160 0.000000 26 H 1.087080 2.157874 3.405074 4.289692 2.487534 27 H 2.156945 3.399280 3.870470 4.957978 4.300840 28 H 3.393529 3.869937 3.396856 4.310215 4.957286 29 C 8.387631 7.821062 6.455794 6.252638 8.567250 30 H 9.348149 8.847537 7.497917 7.331964 9.621135 31 H 8.652811 7.973968 6.586767 6.257034 8.643947 32 H 7.705257 7.273495 5.953730 5.912927 8.103501 33 H 8.976384 8.245346 6.907177 6.516478 8.841609 34 H 7.393201 6.719245 5.527988 5.255768 7.301814 26 27 28 29 30 26 H 0.000000 27 H 2.488112 0.000000 28 H 4.289170 2.457363 0.000000 29 C 9.473326 8.433609 6.068907 0.000000 30 H 10.429547 9.242844 6.828145 1.098296 0.000000 31 H 9.737372 8.869102 6.565430 1.099272 1.758926 32 H 8.784818 7.573921 5.162220 1.090828 1.764917 33 H 10.029439 9.308368 7.140914 2.189215 2.478576 34 H 8.381396 7.811940 5.949667 3.491399 4.093108 31 32 33 34 31 H 0.000000 32 H 1.773611 0.000000 33 H 2.616996 3.096723 0.000000 34 H 4.124436 3.835064 2.276340 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2182329 0.3373345 0.3219093 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.6958071732 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.004070 -0.006536 0.005835 Rot= 1.000000 0.000119 -0.000349 -0.000211 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) = -796.929208414 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 0.002264688 0.002096948 -0.004198544 2 6 -0.002071957 -0.002483382 0.005491602 3 6 0.002997606 -0.000779079 -0.001772195 4 1 -0.001606896 0.001008854 0.000544966 5 6 -0.000150536 0.001150517 -0.002231724 6 1 0.000098667 -0.000171539 -0.000030626 7 1 -0.000049575 -0.000020347 -0.000117587 8 1 -0.000327181 0.000239784 -0.000122657 9 14 -0.000402160 -0.000629247 0.000785281 10 6 -0.000047399 0.000228583 0.000129390 11 1 -0.000079399 -0.000043768 0.000012642 12 1 -0.000104973 -0.000009602 -0.000256990 13 1 0.000020546 -0.000016048 0.000003242 14 6 -0.000055296 0.000014198 -0.000020151 15 1 0.000060315 -0.000015762 0.000007591 16 1 0.000016928 0.000065678 -0.000004210 17 1 0.000048773 0.000007436 0.000201921 18 6 0.000013806 0.000107285 0.000105599 19 6 0.000001779 -0.000026780 0.000026743 20 6 0.000026585 0.000001004 -0.000008587 21 6 0.000014661 0.000007335 -0.000010783 22 6 0.000006189 -0.000010194 -0.000020562 23 6 0.000024492 0.000010461 0.000005713 24 1 -0.000005236 0.000013282 -0.000016582 25 1 0.000009406 0.000004350 -0.000001968 26 1 0.000009328 0.000002516 -0.000009880 27 1 0.000008604 -0.000000986 -0.000009054 28 1 -0.000010748 -0.000002024 -0.000004051 29 6 -0.000037357 -0.000061072 0.000340467 30 1 -0.000004443 -0.000083781 0.000015899 31 1 -0.000008659 0.000066905 0.000118801 32 1 -0.000044015 -0.000062230 -0.000114298 33 1 0.000017650 -0.000019166 0.000074568 34 1 -0.000634194 -0.000590132 0.001086024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005491602 RMS 0.000962443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690224 RMS 0.000421660 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 --- 0.00026 0.00092 0.00119 0.00169 0.00301 Eigenvalues --- 0.00487 0.00733 0.01315 0.01829 0.02001 Eigenvalues --- 0.02062 0.02140 0.02177 0.02283 0.02395 Eigenvalues --- 0.02405 0.02473 0.02518 0.02739 0.02997 Eigenvalues --- 0.03166 0.03579 0.04215 0.04395 0.04612 Eigenvalues --- 0.05049 0.05184 0.05347 0.05390 0.05565 Eigenvalues --- 0.06796 0.06920 0.08492 0.09692 0.11862 Eigenvalues --- 0.12046 0.12710 0.13146 0.13510 0.13567 Eigenvalues --- 0.13789 0.14377 0.14380 0.14619 0.15040 Eigenvalues --- 0.15195 0.15626 0.15918 0.15949 0.16035 Eigenvalues --- 0.16213 0.16340 0.16447 0.16682 0.17033 Eigenvalues --- 0.17249 0.18634 0.19524 0.19994 0.20038 Eigenvalues --- 0.21832 0.21952 0.22499 0.23569 0.27603 Eigenvalues --- 0.31205 0.32561 0.33565 0.33662 0.33794 Eigenvalues --- 0.33886 0.33953 0.34033 0.34049 0.34150 Eigenvalues --- 0.34186 0.34401 0.34573 0.34604 0.34756 Eigenvalues --- 0.34834 0.34984 0.35126 0.35130 0.35158 Eigenvalues --- 0.35164 0.35302 0.35491 0.41525 0.41665 Eigenvalues --- 0.45519 0.45777 0.46718 0.49073 0.61005 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.14765829D-04 EMin= 2.61082470D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05718514 RMS(Int)= 0.00232483 Iteration 2 RMS(Cart)= 0.00316239 RMS(Int)= 0.00009921 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00009903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009903 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000610 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000644 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53299 -0.00026 0.00000 -0.00043 -0.00043 2.53256 R2 2.83816 -0.00008 0.00000 0.00102 0.00102 2.83919 R3 2.06160 -0.00003 0.00000 -0.00047 -0.00047 2.06114 R4 2.88207 -0.00068 0.00000 -0.00093 -0.00093 2.88114 R5 2.06380 0.00007 0.00000 -0.00032 -0.00032 2.06348 R6 2.08507 -0.00021 0.00000 -0.00112 -0.00112 2.08395 R7 2.93826 -0.00177 0.00000 -0.00066 -0.00066 2.93759 R8 3.66696 0.00082 0.00000 0.00059 0.00059 3.66755 R9 2.07440 0.00014 0.00000 -0.00009 -0.00009 2.07431 R10 2.06516 -0.00010 0.00000 0.00055 0.00055 2.06571 R11 2.07349 -0.00015 0.00000 0.00006 0.00006 2.07354 R12 3.57765 0.00004 0.00000 -0.00084 -0.00084 3.57681 R13 3.59316 0.00001 0.00000 0.00029 0.00029 3.59345 R14 3.59343 0.00011 0.00000 -0.00124 -0.00124 3.59218 R15 2.07176 0.00001 0.00000 -0.00034 -0.00034 2.07142 R16 2.06788 0.00025 0.00000 0.00089 0.00089 2.06877 R17 2.07155 0.00002 0.00000 0.00004 0.00004 2.07159 R18 2.07215 -0.00001 0.00000 -0.00015 -0.00015 2.07200 R19 2.07273 0.00005 0.00000 -0.00023 -0.00023 2.07251 R20 2.06745 -0.00015 0.00000 0.00026 0.00026 2.06771 R21 2.66122 -0.00002 0.00000 -0.00037 -0.00037 2.66085 R22 2.65902 -0.00003 0.00000 -0.00030 -0.00030 2.65872 R23 2.63763 0.00000 0.00000 0.00015 0.00015 2.63778 R24 2.05662 0.00000 0.00000 0.00016 0.00016 2.05678 R25 2.63814 -0.00001 0.00000 -0.00015 -0.00015 2.63798 R26 2.05479 0.00000 0.00000 0.00005 0.00005 2.05484 R27 2.63696 0.00001 0.00000 0.00035 0.00035 2.63730 R28 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05427 R29 2.63894 0.00000 0.00000 -0.00013 -0.00013 2.63881 R30 2.05482 0.00000 0.00000 -0.00004 -0.00004 2.05478 R31 2.05550 0.00000 0.00000 0.00001 0.00001 2.05551 R32 2.07548 -0.00003 0.00000 -0.00053 -0.00053 2.07495 R33 2.07732 0.00005 0.00000 0.00024 0.00024 2.07757 R34 2.06137 -0.00011 0.00000 0.00175 0.00175 2.06312 A1 2.25948 -0.00004 0.00000 -0.01175 -0.01176 2.24771 A2 2.02663 -0.00002 0.00000 0.00555 0.00554 2.03217 A3 1.99434 0.00007 0.00000 0.00553 0.00551 1.99985 A4 2.31846 -0.00021 0.00000 -0.01688 -0.01754 2.30092 A5 2.00117 0.00008 0.00000 0.00504 0.00438 2.00555 A6 1.96303 0.00016 0.00000 0.00982 0.00914 1.97217 A7 1.89260 0.00039 0.00000 0.00835 0.00797 1.90058 A8 1.88453 -0.00063 0.00000 -0.00958 -0.00972 1.87481 A9 2.06271 -0.00051 0.00000 -0.01443 -0.01452 2.04819 A10 1.85065 -0.00020 0.00000 -0.03508 -0.03510 1.81556 A11 1.85523 -0.00021 0.00000 0.04532 0.04540 1.90063 A12 1.90717 0.00117 0.00000 0.00281 0.00272 1.90989 A13 1.92507 0.00028 0.00000 -0.00058 -0.00058 1.92449 A14 1.95572 0.00004 0.00000 -0.00043 -0.00043 1.95530 A15 1.94921 -0.00061 0.00000 0.00087 0.00087 1.95008 A16 1.88386 -0.00007 0.00000 0.00067 0.00067 1.88453 A17 1.87163 0.00012 0.00000 -0.00004 -0.00004 1.87159 A18 1.87488 0.00025 0.00000 -0.00048 -0.00048 1.87441 A19 1.93467 -0.00015 0.00000 -0.01151 -0.01151 1.92315 A20 1.96844 0.00024 0.00000 0.00426 0.00416 1.97259 A21 1.89987 0.00002 0.00000 0.00213 0.00211 1.90199 A22 1.93010 -0.00013 0.00000 -0.00782 -0.00786 1.92225 A23 1.88743 0.00021 0.00000 0.00676 0.00680 1.89422 A24 1.83900 -0.00019 0.00000 0.00762 0.00762 1.84662 A25 1.93223 0.00018 0.00000 0.00285 0.00285 1.93508 A26 1.94339 -0.00018 0.00000 -0.00883 -0.00883 1.93456 A27 1.94995 -0.00003 0.00000 0.00380 0.00379 1.95374 A28 1.88480 0.00002 0.00000 0.00183 0.00183 1.88664 A29 1.88165 -0.00004 0.00000 0.00070 0.00069 1.88234 A30 1.86879 0.00005 0.00000 -0.00022 -0.00022 1.86857 A31 1.90777 -0.00008 0.00000 0.00300 0.00298 1.91075 A32 1.95058 0.00008 0.00000 0.00607 0.00606 1.95664 A33 1.97900 0.00002 0.00000 -0.01170 -0.01170 1.96730 A34 1.87292 -0.00003 0.00000 -0.00022 -0.00024 1.87268 A35 1.87392 -0.00001 0.00000 0.00069 0.00068 1.87461 A36 1.87517 0.00001 0.00000 0.00248 0.00250 1.87767 A37 2.11237 0.00001 0.00000 -0.00093 -0.00093 2.11144 A38 2.12675 0.00000 0.00000 0.00047 0.00047 2.12722 A39 2.04404 -0.00001 0.00000 0.00047 0.00047 2.04451 A40 2.12354 0.00002 0.00000 -0.00016 -0.00016 2.12338 A41 2.09179 -0.00002 0.00000 -0.00018 -0.00018 2.09162 A42 2.06785 0.00000 0.00000 0.00033 0.00033 2.06818 A43 2.09432 -0.00001 0.00000 -0.00017 -0.00017 2.09415 A44 2.09326 0.00001 0.00000 0.00014 0.00014 2.09340 A45 2.09560 0.00001 0.00000 0.00003 0.00003 2.09563 A46 2.08641 -0.00001 0.00000 0.00019 0.00019 2.08660 A47 2.09835 0.00000 0.00000 -0.00018 -0.00018 2.09817 A48 2.09842 0.00001 0.00000 -0.00001 -0.00001 2.09840 A49 2.09534 0.00000 0.00000 -0.00015 -0.00015 2.09519 A50 2.09557 0.00000 0.00000 0.00002 0.00002 2.09559 A51 2.09227 0.00000 0.00000 0.00013 0.00013 2.09240 A52 2.12271 0.00001 0.00000 -0.00018 -0.00018 2.12252 A53 2.09125 -0.00003 0.00000 -0.00085 -0.00085 2.09040 A54 2.06922 0.00002 0.00000 0.00104 0.00104 2.07026 A55 1.92230 -0.00011 0.00000 0.00062 0.00062 1.92292 A56 1.95154 0.00008 0.00000 0.00337 0.00337 1.95491 A57 1.96601 0.00002 0.00000 -0.00312 -0.00312 1.96290 A58 1.85591 0.00004 0.00000 0.00026 0.00025 1.85616 A59 1.87546 0.00001 0.00000 0.00027 0.00027 1.87573 A60 1.88772 -0.00004 0.00000 -0.00135 -0.00134 1.88637 D1 0.11677 -0.00073 0.00000 0.05228 0.05221 0.16898 D2 -3.06303 0.00042 0.00000 -0.02092 -0.02085 -3.08388 D3 -3.10975 -0.00055 0.00000 0.04230 0.04223 -3.06752 D4 -0.00637 0.00060 0.00000 -0.03090 -0.03083 -0.03720 D5 2.19306 0.00014 0.00000 0.03547 0.03547 2.22853 D6 -2.03062 0.00017 0.00000 0.03831 0.03832 -1.99231 D7 0.09960 0.00018 0.00000 0.03677 0.03677 0.13637 D8 -0.86489 -0.00004 0.00000 0.04528 0.04528 -0.81961 D9 1.19462 -0.00001 0.00000 0.04812 0.04812 1.24274 D10 -2.95834 0.00001 0.00000 0.04658 0.04658 -2.91177 D11 -1.30900 0.00234 0.00000 0.00000 0.00000 -1.30900 D12 2.97624 0.00269 0.00000 0.04174 0.04187 3.01811 D13 0.80192 0.00202 0.00000 0.05730 0.05727 0.85919 D14 1.87017 0.00121 0.00000 0.07205 0.07205 1.94222 D15 -0.12778 0.00156 0.00000 0.11379 0.11391 -0.01386 D16 -2.30209 0.00089 0.00000 0.12935 0.12931 -2.17278 D17 0.91809 0.00001 0.00000 -0.00134 -0.00122 0.91687 D18 3.01727 0.00015 0.00000 -0.00117 -0.00105 3.01622 D19 -1.16141 0.00007 0.00000 -0.00147 -0.00135 -1.16276 D20 -1.10743 -0.00004 0.00000 0.01119 0.01102 -1.09642 D21 0.99175 0.00009 0.00000 0.01136 0.01119 1.00294 D22 3.09625 0.00001 0.00000 0.01106 0.01089 3.10714 D23 -3.10047 -0.00025 0.00000 -0.02472 -0.02467 -3.12514 D24 -1.00129 -0.00012 0.00000 -0.02455 -0.02450 -1.02579 D25 1.10322 -0.00020 0.00000 -0.02485 -0.02480 1.07842 D26 0.52015 -0.00030 0.00000 -0.03746 -0.03748 0.48266 D27 -1.65479 -0.00020 0.00000 -0.02144 -0.02144 -1.67623 D28 2.59402 -0.00012 0.00000 -0.03474 -0.03475 2.55927 D29 2.65015 -0.00030 0.00000 0.00071 0.00067 2.65082 D30 0.47521 -0.00019 0.00000 0.01673 0.01672 0.49193 D31 -1.55917 -0.00012 0.00000 0.00343 0.00341 -1.55576 D32 -1.64297 -0.00008 0.00000 -0.01544 -0.01542 -1.65839 D33 2.46528 0.00003 0.00000 0.00058 0.00063 2.46590 D34 0.43090 0.00010 0.00000 -0.01272 -0.01268 0.41822 D35 2.99851 0.00002 0.00000 0.03187 0.03183 3.03034 D36 -1.18763 0.00005 0.00000 0.03023 0.03019 -1.15744 D37 0.90108 -0.00004 0.00000 0.02650 0.02645 0.92753 D38 -1.08816 0.00012 0.00000 0.02311 0.02315 -1.06500 D39 1.00889 0.00015 0.00000 0.02147 0.02151 1.03040 D40 3.09760 0.00007 0.00000 0.01773 0.01777 3.11537 D41 0.91714 -0.00005 0.00000 0.03186 0.03186 0.94900 D42 3.01419 -0.00002 0.00000 0.03021 0.03022 3.04440 D43 -1.18029 -0.00010 0.00000 0.02648 0.02648 -1.15381 D44 -2.87418 -0.00003 0.00000 0.01252 0.01250 -2.86169 D45 -0.80351 -0.00006 0.00000 0.01793 0.01792 -0.78559 D46 1.31907 0.00003 0.00000 0.01717 0.01714 1.33621 D47 1.23157 0.00009 0.00000 0.03054 0.03054 1.26211 D48 -2.98094 0.00006 0.00000 0.03595 0.03596 -2.94498 D49 -0.85836 0.00015 0.00000 0.03518 0.03518 -0.82318 D50 -0.80394 0.00001 0.00000 0.02220 0.02222 -0.78172 D51 1.26673 -0.00002 0.00000 0.02761 0.02764 1.29437 D52 -2.89386 0.00007 0.00000 0.02684 0.02686 -2.86701 D53 1.43217 0.00008 0.00000 0.00817 0.00816 1.44033 D54 -1.71719 0.00009 0.00000 0.01004 0.01003 -1.70716 D55 -2.74778 0.00004 0.00000 -0.00049 -0.00050 -2.74828 D56 0.38605 0.00005 0.00000 0.00138 0.00137 0.38742 D57 -0.68340 -0.00011 0.00000 -0.00230 -0.00227 -0.68568 D58 2.45043 -0.00010 0.00000 -0.00043 -0.00040 2.45003 D59 3.13999 0.00001 0.00000 0.00204 0.00204 -3.14116 D60 0.00284 0.00001 0.00000 0.00244 0.00244 0.00528 D61 0.00580 0.00000 0.00000 0.00025 0.00025 0.00606 D62 -3.13135 0.00000 0.00000 0.00065 0.00065 -3.13069 D63 -3.13761 -0.00001 0.00000 -0.00181 -0.00181 -3.13942 D64 -0.00059 -0.00001 0.00000 -0.00156 -0.00156 -0.00215 D65 -0.00349 -0.00001 0.00000 -0.00001 -0.00001 -0.00350 D66 3.13353 0.00000 0.00000 0.00023 0.00023 3.13376 D67 -0.00401 0.00000 0.00000 -0.00020 -0.00020 -0.00420 D68 -3.14097 0.00000 0.00000 0.00030 0.00030 -3.14067 D69 3.13321 0.00000 0.00000 -0.00060 -0.00060 3.13261 D70 -0.00376 0.00000 0.00000 -0.00010 -0.00010 -0.00386 D71 -0.00032 0.00000 0.00000 -0.00010 -0.00010 -0.00042 D72 -3.13834 0.00000 0.00000 0.00061 0.00061 -3.13773 D73 3.13664 0.00000 0.00000 -0.00060 -0.00060 3.13604 D74 -0.00138 0.00000 0.00000 0.00011 0.00011 -0.00127 D75 0.00259 0.00000 0.00000 0.00034 0.00034 0.00293 D76 -3.13673 0.00000 0.00000 0.00032 0.00032 -3.13641 D77 3.14061 0.00000 0.00000 -0.00037 -0.00037 3.14024 D78 0.00129 0.00000 0.00000 -0.00039 -0.00039 0.00090 D79 -0.00063 0.00000 0.00000 -0.00028 -0.00028 -0.00091 D80 -3.13770 0.00000 0.00000 -0.00052 -0.00052 -3.13822 D81 3.13870 0.00000 0.00000 -0.00027 -0.00027 3.13843 D82 0.00163 0.00000 0.00000 -0.00050 -0.00050 0.00112 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.307081 0.001800 NO RMS Displacement 0.057759 0.001200 NO Predicted change in Energy=-3.328916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047545 -0.282650 0.227633 2 6 0 1.167249 -0.478411 0.758681 3 6 0 2.067406 0.421823 1.597612 4 1 0 2.517636 1.186546 0.942929 5 6 0 3.277845 -0.434888 2.063847 6 1 0 3.750766 -0.925036 1.203037 7 1 0 4.037405 0.168510 2.567741 8 1 0 2.971713 -1.225519 2.760404 9 14 0 1.268557 1.300060 3.132922 10 6 0 -0.178868 0.274093 3.792407 11 1 0 -0.566649 0.700124 4.724966 12 1 0 -0.997512 0.243649 3.066208 13 1 0 0.112265 -0.763649 3.992579 14 6 0 0.696738 3.074903 2.760191 15 1 0 0.526052 3.609452 3.702177 16 1 0 1.447875 3.640582 2.195740 17 1 0 -0.237523 3.107227 2.191551 18 6 0 2.574545 1.454419 4.505508 19 6 0 3.510196 2.506638 4.500584 20 6 0 4.475498 2.633397 5.500848 21 6 0 4.526482 1.705798 6.542803 22 6 0 3.607579 0.655913 6.575333 23 6 0 2.647439 0.535682 5.568555 24 1 0 1.940659 -0.289618 5.618567 25 1 0 3.636618 -0.068591 7.385623 26 1 0 5.274397 1.802977 7.325685 27 1 0 5.184057 3.457641 5.469997 28 1 0 3.487019 3.248252 3.704286 29 6 0 -0.839451 0.990665 0.133512 30 1 0 -1.163039 1.159707 -0.902034 31 1 0 -1.754682 0.952514 0.741439 32 1 0 -0.262916 1.864405 0.443537 33 1 0 -0.499662 -1.136618 -0.278300 34 1 0 1.556441 -1.493351 0.654896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340171 0.000000 3 C 2.616513 1.524634 0.000000 4 H 3.041436 2.151645 1.102777 0.000000 5 C 3.801720 2.481929 1.554507 2.112682 0.000000 6 H 3.973819 2.659227 2.191670 2.459074 1.097676 7 H 4.729319 3.453839 2.210478 2.446653 1.093128 8 H 4.052141 2.796633 2.209885 3.054089 1.097272 9 Si 3.560589 2.968205 1.940783 2.523718 2.861854 10 C 3.610377 3.403202 3.143994 4.027807 3.929306 11 H 4.632636 4.486286 4.098297 4.904408 4.811439 12 H 3.039233 3.245342 3.403270 4.213506 4.443402 13 H 3.798910 3.413568 3.311161 4.346198 3.721423 14 C 4.270945 4.105297 3.204552 3.191238 4.411989 15 H 5.248802 5.077984 4.118974 4.177359 5.158796 16 H 4.636968 4.371498 3.331964 2.955709 4.469412 17 H 3.922287 4.108930 3.588434 3.583151 4.992064 18 C 5.309706 4.444663 3.127188 3.573089 3.166358 19 C 6.220591 5.329330 3.854263 3.922337 3.826781 20 C 7.534457 6.566279 5.091682 5.167323 4.760433 21 C 8.047174 7.036425 5.670146 5.971907 5.118855 22 C 7.384722 6.409005 5.215807 5.761382 4.653179 23 C 6.038050 5.133637 4.014697 4.672995 3.690853 24 H 5.745883 4.924662 4.085376 4.936958 3.800685 25 H 8.053303 7.083932 6.016976 6.658513 5.346418 26 H 9.113465 8.074586 6.708443 6.979921 6.056501 27 H 8.297096 7.336467 5.824523 5.723811 5.512466 28 H 6.086668 5.286392 3.800273 3.579864 4.037365 29 C 1.502433 2.564345 3.304086 3.458837 4.765556 30 H 2.144963 3.297218 4.150720 4.117278 5.573207 31 H 2.168858 3.253540 3.952597 4.283465 5.385163 32 H 2.168604 2.762875 2.973774 2.905229 4.522073 33 H 1.090706 2.070545 3.540850 3.999072 4.499738 34 H 2.054537 1.091946 2.194923 2.861592 2.463476 6 7 8 9 10 6 H 0.000000 7 H 1.772124 0.000000 8 H 1.767089 1.765258 0.000000 9 Si 3.851866 3.044069 3.068886 0.000000 10 C 4.856416 4.391801 3.638685 1.892767 0.000000 11 H 5.803895 5.112098 4.481921 2.502500 1.096149 12 H 5.232913 5.060089 4.243433 2.501104 1.094746 13 H 4.587623 4.278529 3.147701 2.516926 1.096237 14 C 5.267953 4.432179 4.865094 1.901571 3.110738 15 H 6.099677 5.045455 5.499558 2.491717 3.410230 16 H 5.208996 4.347336 5.130289 2.527550 4.065573 17 H 5.756975 5.201210 5.421760 2.533833 3.254662 18 C 4.236935 2.747446 3.222607 1.900901 3.079443 19 C 4.765299 3.079070 4.152973 2.889858 4.369779 20 C 5.626621 3.856256 4.966149 4.203491 5.490739 21 C 6.003009 4.289938 5.031547 4.733496 5.635137 22 C 5.601916 4.059939 4.300907 4.211430 4.714620 23 C 4.733791 3.327417 3.330570 2.901361 3.348304 24 H 4.814265 3.730116 3.179321 3.026091 2.853949 25 H 6.242667 4.840333 4.813858 5.056321 5.252292 26 H 6.873887 5.180701 5.942721 5.820562 6.675301 27 H 6.282446 4.533904 5.845370 5.044623 6.458347 28 H 4.872591 3.328583 4.601204 3.007238 4.721452 29 C 5.087621 5.512271 5.131959 3.679114 3.786470 30 H 5.737853 6.329805 6.016554 4.713091 4.877569 31 H 5.835086 6.123587 5.582012 3.870394 3.500264 32 H 4.946460 5.087343 5.037691 3.145900 3.708246 33 H 4.506136 5.512557 4.614333 4.549773 4.320147 34 H 2.332059 3.546257 2.551056 3.745215 3.997391 11 12 13 14 15 11 H 0.000000 12 H 1.773553 0.000000 13 H 1.771990 1.761936 0.000000 14 C 3.331075 3.313628 4.073681 0.000000 15 H 3.271739 3.748911 4.402222 1.096455 0.000000 16 H 4.370535 4.275136 4.940621 1.096724 1.766374 17 H 3.510079 3.089124 4.283659 1.094185 1.765578 18 C 3.237935 4.036972 3.353468 3.032863 3.079907 19 C 4.464807 5.243852 4.743288 3.356700 3.280056 20 C 5.455528 6.449202 5.731719 4.688833 4.448148 21 C 5.500536 6.688729 5.664550 5.554236 5.262745 22 C 4.566179 5.804376 4.571979 5.373994 5.145311 23 C 3.327017 4.430879 3.255621 4.259082 4.175130 24 H 2.839842 3.928328 2.492302 4.586682 4.569071 25 H 5.033635 6.342713 4.941348 6.318154 6.063942 26 H 6.488285 7.740251 6.659187 6.589119 6.240187 27 H 6.421027 7.370193 6.762036 5.256003 4.984500 28 H 4.895606 5.435605 5.250469 2.950768 2.982917 29 C 4.608718 3.030466 4.344626 3.688274 4.632279 30 H 5.677149 4.075967 5.411371 4.531958 5.482065 31 H 4.164565 2.545652 4.123180 3.819602 4.585524 32 H 4.447295 3.169367 4.432057 2.784444 3.779735 33 H 5.330176 3.652222 4.330585 5.329232 6.278652 34 H 5.087663 3.918453 3.709210 5.102970 6.032099 16 17 18 19 20 16 H 0.000000 17 H 1.767781 0.000000 18 C 3.373977 3.999237 0.000000 19 C 3.294131 4.442717 1.408060 0.000000 20 C 4.593981 5.778280 2.448329 1.395853 0.000000 21 C 5.667288 6.602509 2.832634 2.417610 1.395961 22 C 5.723059 6.325448 2.447232 2.781951 2.412104 23 C 4.738695 5.132251 1.406933 2.401995 2.783306 24 H 5.234983 5.294098 2.163880 3.395936 3.870825 25 H 6.744141 7.216174 3.426751 3.869269 3.399535 26 H 6.658483 7.644714 3.919705 3.404224 2.158209 27 H 4.971245 6.345433 3.428220 2.155453 1.087376 28 H 2.566660 4.022495 2.166195 1.088401 2.140741 29 C 4.062844 3.012919 5.566398 6.347355 7.730171 30 H 4.750560 3.770900 6.580114 7.269225 8.658046 31 H 4.426858 3.007887 5.758674 6.653226 8.018259 32 H 3.025199 2.144949 4.971809 5.577497 6.972827 33 H 5.721487 4.917226 6.248923 7.224265 8.506691 34 H 5.361274 5.171551 4.955108 5.882719 7.002442 21 22 23 24 25 21 C 0.000000 22 C 1.395600 0.000000 23 C 2.418498 1.396398 0.000000 24 H 3.394463 2.141974 1.087731 0.000000 25 H 2.156539 1.087345 2.155309 2.459191 0.000000 26 H 1.087072 2.158024 3.405063 4.290340 2.487705 27 H 2.156912 3.399519 3.870658 4.958191 4.300989 28 H 3.393644 3.870099 3.396826 4.309550 4.957425 29 C 8.389497 7.834870 6.473415 6.281239 8.587801 30 H 9.385865 8.883897 7.535096 7.365577 9.655604 31 H 8.583488 7.929447 6.546256 6.243782 8.617073 32 H 7.756580 7.351198 6.041646 6.022997 8.193620 33 H 8.936940 8.188705 6.847375 6.437827 8.774122 34 H 7.329607 6.624052 5.426904 5.121974 7.187472 26 27 28 29 30 26 H 0.000000 27 H 2.487902 0.000000 28 H 4.289297 2.457949 0.000000 29 C 9.474510 8.417047 6.046939 0.000000 30 H 10.466601 9.282721 6.870462 1.098017 0.000000 31 H 9.668688 8.762478 6.443935 1.099400 1.758970 32 H 8.833435 7.581109 5.158443 1.091755 1.765611 33 H 9.990073 9.298107 7.140147 2.193258 2.470268 34 H 8.317956 7.801097 5.958918 3.490340 4.105889 31 32 33 34 31 H 0.000000 32 H 1.773600 0.000000 33 H 2.641859 3.095681 0.000000 34 H 4.117437 3.824822 2.285974 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2190070 0.3379833 0.3223680 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.1093833417 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001894 0.007431 0.002276 Rot= 0.999999 -0.001090 -0.000300 -0.000807 Ang= -0.16 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929499220 A.U. after 11 cycles NFock= 11 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 0.002750762 0.002281799 -0.005928359 2 6 -0.005579582 -0.002405385 0.009218392 3 6 0.007777299 -0.003818864 -0.004625945 4 1 -0.005035683 0.003896895 0.001118739 5 6 0.000227643 -0.000040759 -0.000027732 6 1 0.000047854 0.000001432 -0.000010716 7 1 -0.000063903 -0.000081373 -0.000020239 8 1 0.000001790 0.000029940 0.000042895 9 14 -0.000074371 0.000188446 -0.000129328 10 6 -0.000058953 0.000158110 -0.000036460 11 1 -0.000039799 0.000026094 0.000107503 12 1 -0.000030472 -0.000105636 0.000157366 13 1 0.000012679 0.000019521 0.000006423 14 6 -0.000096110 -0.000317652 -0.000108145 15 1 0.000015022 -0.000114876 0.000083387 16 1 0.000013011 -0.000058654 -0.000101832 17 1 0.000018268 -0.000057197 -0.000200797 18 6 -0.000062322 0.000035254 -0.000041050 19 6 0.000066395 0.000121045 0.000016449 20 6 -0.000048536 0.000057670 -0.000074492 21 6 -0.000081984 -0.000084906 0.000058420 22 6 0.000085066 0.000054158 -0.000009729 23 6 -0.000014152 -0.000051641 -0.000021559 24 1 0.000014493 -0.000006964 0.000076590 25 1 0.000015848 -0.000000514 0.000005462 26 1 0.000020486 -0.000025301 -0.000008299 27 1 0.000001819 -0.000025805 -0.000023026 28 1 -0.000005594 -0.000030509 -0.000023710 29 6 0.000021815 0.000139352 0.000227687 30 1 -0.000048149 0.000008606 0.000021458 31 1 -0.000076864 -0.000001828 0.000070122 32 1 0.000165894 0.000201501 0.000133467 33 1 -0.000030561 -0.000006583 -0.000083625 34 1 0.000090895 0.000014624 0.000130683 ------------------------------------------------------------------- Cartesian Forces: Max 0.009218392 RMS 0.001739881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005073639 RMS 0.000648235 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= -2.91D-04 DEPred=-3.33D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 9.9974D-01 8.5008D-01 Trust test= 8.74D-01 RLast= 2.83D-01 DXMaxT set to 8.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00092 0.00119 0.00168 0.00303 Eigenvalues --- 0.00518 0.00835 0.01315 0.01798 0.02001 Eigenvalues --- 0.02063 0.02140 0.02177 0.02283 0.02397 Eigenvalues --- 0.02406 0.02506 0.02632 0.02742 0.02995 Eigenvalues --- 0.03178 0.03604 0.04187 0.04364 0.04602 Eigenvalues --- 0.05019 0.05201 0.05324 0.05400 0.05533 Eigenvalues --- 0.06789 0.06917 0.08484 0.09797 0.11843 Eigenvalues --- 0.12035 0.12728 0.13158 0.13500 0.13572 Eigenvalues --- 0.13784 0.14366 0.14413 0.14614 0.15051 Eigenvalues --- 0.15198 0.15626 0.15919 0.15951 0.16035 Eigenvalues --- 0.16183 0.16357 0.16445 0.16680 0.16998 Eigenvalues --- 0.17211 0.18633 0.19500 0.20001 0.20041 Eigenvalues --- 0.21832 0.21954 0.22501 0.23589 0.27552 Eigenvalues --- 0.31246 0.32555 0.33562 0.33672 0.33795 Eigenvalues --- 0.33892 0.33936 0.34031 0.34046 0.34130 Eigenvalues --- 0.34199 0.34402 0.34582 0.34601 0.34754 Eigenvalues --- 0.34832 0.34979 0.35126 0.35130 0.35158 Eigenvalues --- 0.35164 0.35302 0.35489 0.41526 0.41666 Eigenvalues --- 0.45520 0.45777 0.46719 0.49938 0.61041 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10948990D-04 EMin= 2.54890949D-04 Quartic linear search produced a step of -0.09791. Iteration 1 RMS(Cart)= 0.08362369 RMS(Int)= 0.00140774 Iteration 2 RMS(Cart)= 0.00240216 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000955 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53256 0.00005 0.00004 0.00020 0.00024 2.53279 R2 2.83919 0.00022 -0.00010 0.00137 0.00127 2.84045 R3 2.06114 0.00006 0.00005 -0.00015 -0.00010 2.06103 R4 2.88114 -0.00063 0.00009 -0.00109 -0.00100 2.88014 R5 2.06348 0.00001 0.00003 0.00008 0.00011 2.06359 R6 2.08395 -0.00002 0.00011 0.00002 0.00013 2.08408 R7 2.93759 0.00022 0.00006 0.00010 0.00017 2.93776 R8 3.66755 -0.00017 -0.00006 -0.00248 -0.00254 3.66501 R9 2.07431 0.00003 0.00001 -0.00004 -0.00003 2.07428 R10 2.06571 -0.00009 -0.00005 -0.00038 -0.00043 2.06528 R11 2.07354 0.00000 -0.00001 0.00040 0.00039 2.07393 R12 3.57681 0.00012 0.00008 -0.00074 -0.00066 3.57615 R13 3.59345 -0.00043 -0.00003 0.00009 0.00006 3.59351 R14 3.59218 -0.00004 0.00012 -0.00033 -0.00021 3.59198 R15 2.07142 0.00011 0.00003 0.00023 0.00027 2.07169 R16 2.06877 -0.00008 -0.00009 0.00063 0.00054 2.06931 R17 2.07159 -0.00001 0.00000 0.00040 0.00039 2.07198 R18 2.07200 0.00001 0.00001 -0.00005 -0.00004 2.07196 R19 2.07251 0.00003 0.00002 0.00022 0.00024 2.07275 R20 2.06771 0.00009 -0.00003 -0.00073 -0.00075 2.06696 R21 2.66085 0.00005 0.00004 0.00015 0.00018 2.66103 R22 2.65872 0.00009 0.00003 -0.00052 -0.00049 2.65823 R23 2.63778 -0.00007 -0.00002 -0.00030 -0.00032 2.63746 R24 2.05678 -0.00001 -0.00002 0.00021 0.00019 2.05697 R25 2.63798 0.00007 0.00001 0.00034 0.00036 2.63834 R26 2.05484 -0.00002 0.00000 -0.00004 -0.00005 2.05479 R27 2.63730 -0.00009 -0.00003 -0.00018 -0.00022 2.63709 R28 2.05427 0.00001 0.00000 0.00002 0.00002 2.05429 R29 2.63881 0.00002 0.00001 0.00024 0.00025 2.63906 R30 2.05478 0.00001 0.00000 0.00001 0.00002 2.05480 R31 2.05551 0.00000 0.00000 0.00004 0.00004 2.05555 R32 2.07495 0.00000 0.00005 -0.00101 -0.00096 2.07400 R33 2.07757 0.00010 -0.00002 0.00109 0.00107 2.07863 R34 2.06312 0.00029 -0.00017 0.00031 0.00014 2.06325 A1 2.24771 -0.00090 0.00115 -0.00517 -0.00403 2.24369 A2 2.03217 0.00048 -0.00054 0.00207 0.00152 2.03368 A3 1.99985 0.00043 -0.00054 0.00371 0.00316 2.00301 A4 2.30092 -0.00118 0.00172 -0.00350 -0.00172 2.29920 A5 2.00555 0.00096 -0.00043 0.00164 0.00127 2.00681 A6 1.97217 0.00043 -0.00090 0.00053 -0.00031 1.97186 A7 1.90058 0.00000 -0.00078 0.00218 0.00144 1.90202 A8 1.87481 0.00118 0.00095 -0.00046 0.00050 1.87531 A9 2.04819 -0.00116 0.00142 -0.00334 -0.00191 2.04628 A10 1.81556 0.00163 0.00344 -0.00431 -0.00087 1.81468 A11 1.90063 -0.00151 -0.00444 0.00732 0.00287 1.90350 A12 1.90989 0.00024 -0.00027 -0.00173 -0.00198 1.90791 A13 1.92449 0.00005 0.00006 0.00054 0.00059 1.92508 A14 1.95530 0.00002 0.00004 -0.00045 -0.00041 1.95489 A15 1.95008 -0.00002 -0.00009 -0.00052 -0.00060 1.94947 A16 1.88453 -0.00003 -0.00007 0.00038 0.00032 1.88484 A17 1.87159 0.00001 0.00000 -0.00080 -0.00080 1.87080 A18 1.87441 -0.00003 0.00005 0.00086 0.00091 1.87532 A19 1.92315 0.00040 0.00113 -0.00617 -0.00503 1.91813 A20 1.97259 -0.00051 -0.00041 0.01103 0.01063 1.98323 A21 1.90199 0.00008 -0.00021 -0.00531 -0.00551 1.89648 A22 1.92225 -0.00003 0.00077 -0.00490 -0.00412 1.91813 A23 1.89422 -0.00022 -0.00067 0.00786 0.00718 1.90140 A24 1.84662 0.00026 -0.00075 -0.00226 -0.00299 1.84363 A25 1.93508 -0.00001 -0.00028 0.00285 0.00257 1.93766 A26 1.93456 0.00026 0.00086 -0.00494 -0.00407 1.93049 A27 1.95374 -0.00008 -0.00037 0.00149 0.00112 1.95486 A28 1.88664 -0.00009 -0.00018 0.00159 0.00141 1.88805 A29 1.88234 0.00000 -0.00007 -0.00128 -0.00135 1.88099 A30 1.86857 -0.00009 0.00002 0.00030 0.00032 1.86890 A31 1.91075 -0.00014 -0.00029 -0.00442 -0.00471 1.90604 A32 1.95664 -0.00005 -0.00059 0.00490 0.00431 1.96095 A33 1.96730 -0.00006 0.00115 -0.00311 -0.00197 1.96533 A34 1.87268 0.00013 0.00002 -0.00010 -0.00006 1.87262 A35 1.87461 0.00015 -0.00007 0.00013 0.00005 1.87465 A36 1.87767 -0.00001 -0.00024 0.00263 0.00238 1.88006 A37 2.11144 -0.00017 0.00009 -0.00501 -0.00492 2.10652 A38 2.12722 0.00016 -0.00005 0.00436 0.00431 2.13153 A39 2.04451 0.00001 -0.00005 0.00066 0.00062 2.04513 A40 2.12338 -0.00001 0.00002 -0.00019 -0.00017 2.12321 A41 2.09162 -0.00003 0.00002 -0.00076 -0.00075 2.09087 A42 2.06818 0.00003 -0.00003 0.00096 0.00092 2.06910 A43 2.09415 0.00000 0.00002 -0.00031 -0.00029 2.09386 A44 2.09340 -0.00001 -0.00001 0.00018 0.00017 2.09356 A45 2.09563 0.00001 0.00000 0.00013 0.00012 2.09575 A46 2.08660 0.00002 -0.00002 0.00029 0.00027 2.08687 A47 2.09817 0.00000 0.00002 -0.00014 -0.00012 2.09806 A48 2.09840 -0.00002 0.00000 -0.00016 -0.00015 2.09825 A49 2.09519 0.00002 0.00001 0.00004 0.00005 2.09525 A50 2.09559 -0.00002 0.00000 0.00004 0.00004 2.09563 A51 2.09240 0.00000 -0.00001 -0.00008 -0.00009 2.09231 A52 2.12252 -0.00004 0.00002 -0.00050 -0.00049 2.12204 A53 2.09040 0.00009 0.00008 0.00018 0.00027 2.09067 A54 2.07026 -0.00005 -0.00010 0.00032 0.00022 2.07048 A55 1.92292 0.00007 -0.00006 0.00095 0.00088 1.92380 A56 1.95491 -0.00002 -0.00033 0.00217 0.00184 1.95675 A57 1.96290 -0.00006 0.00031 -0.00331 -0.00300 1.95990 A58 1.85616 -0.00002 -0.00002 0.00014 0.00012 1.85628 A59 1.87573 0.00003 -0.00003 0.00095 0.00092 1.87665 A60 1.88637 0.00000 0.00013 -0.00078 -0.00064 1.88573 D1 0.16898 -0.00152 -0.00511 0.00282 -0.00228 0.16670 D2 -3.08388 0.00099 0.00204 -0.01329 -0.01125 -3.09513 D3 -3.06752 -0.00141 -0.00413 0.01142 0.00729 -3.06023 D4 -0.03720 0.00110 0.00302 -0.00470 -0.00169 -0.03888 D5 2.22853 0.00007 -0.00347 0.09634 0.09287 2.32140 D6 -1.99231 0.00008 -0.00375 0.09851 0.09476 -1.89754 D7 0.13637 0.00002 -0.00360 0.09667 0.09307 0.22944 D8 -0.81961 -0.00004 -0.00443 0.08794 0.08351 -0.73610 D9 1.24274 -0.00003 -0.00471 0.09011 0.08540 1.32814 D10 -2.91177 -0.00009 -0.00456 0.08827 0.08371 -2.82805 D11 -1.30900 0.00507 0.00000 0.00000 0.00001 -1.30899 D12 3.01811 0.00260 -0.00410 0.00419 0.00008 3.01819 D13 0.85919 0.00214 -0.00561 0.00929 0.00369 0.86288 D14 1.94222 0.00257 -0.00705 0.01581 0.00876 1.95098 D15 -0.01386 0.00010 -0.01115 0.02000 0.00883 -0.00503 D16 -2.17278 -0.00037 -0.01266 0.02510 0.01244 -2.16034 D17 0.91687 0.00059 0.00012 0.00331 0.00342 0.92029 D18 3.01622 0.00060 0.00010 0.00386 0.00396 3.02018 D19 -1.16276 0.00056 0.00013 0.00429 0.00442 -1.15834 D20 -1.09642 -0.00067 -0.00108 0.00305 0.00198 -1.09443 D21 1.00294 -0.00067 -0.00110 0.00360 0.00252 1.00546 D22 3.10714 -0.00071 -0.00107 0.00403 0.00298 3.11012 D23 -3.12514 0.00012 0.00242 -0.00239 0.00002 -3.12512 D24 -1.02579 0.00012 0.00240 -0.00183 0.00056 -1.02523 D25 1.07842 0.00008 0.00243 -0.00140 0.00102 1.07944 D26 0.48266 0.00120 0.00367 0.06711 0.07077 0.55344 D27 -1.67623 0.00130 0.00210 0.07017 0.07227 -1.60395 D28 2.55927 0.00122 0.00340 0.06978 0.07320 2.63247 D29 2.65082 -0.00098 -0.00007 0.07381 0.07374 2.72456 D30 0.49193 -0.00088 -0.00164 0.07688 0.07524 0.56717 D31 -1.55576 -0.00096 -0.00033 0.07648 0.07616 -1.47960 D32 -1.65839 0.00028 0.00151 0.07169 0.07318 -1.58521 D33 2.46590 0.00037 -0.00006 0.07475 0.07468 2.54059 D34 0.41822 0.00030 0.00124 0.07436 0.07561 0.49383 D35 3.03034 0.00016 -0.00312 0.04400 0.04089 3.07123 D36 -1.15744 0.00021 -0.00296 0.04462 0.04166 -1.11578 D37 0.92753 0.00022 -0.00259 0.04265 0.04005 0.96758 D38 -1.06500 -0.00022 -0.00227 0.05027 0.04800 -1.01700 D39 1.03040 -0.00017 -0.00211 0.05088 0.04878 1.07917 D40 3.11537 -0.00016 -0.00174 0.04891 0.04717 -3.12065 D41 0.94900 -0.00004 -0.00312 0.04933 0.04621 0.99521 D42 3.04440 0.00000 -0.00296 0.04994 0.04698 3.09139 D43 -1.15381 0.00002 -0.00259 0.04797 0.04538 -1.10843 D44 -2.86169 0.00003 -0.00122 0.08128 0.08006 -2.78163 D45 -0.78559 0.00008 -0.00175 0.08132 0.07957 -0.70603 D46 1.33621 -0.00002 -0.00168 0.08612 0.08444 1.42066 D47 1.26211 -0.00011 -0.00299 0.08504 0.08206 1.34417 D48 -2.94498 -0.00007 -0.00352 0.08509 0.08157 -2.86342 D49 -0.82318 -0.00016 -0.00344 0.08989 0.08644 -0.73673 D50 -0.78172 0.00002 -0.00218 0.07952 0.07734 -0.70438 D51 1.29437 0.00006 -0.00271 0.07956 0.07685 1.37122 D52 -2.86701 -0.00003 -0.00263 0.08436 0.08173 -2.78528 D53 1.44033 -0.00027 -0.00080 -0.01474 -0.01553 1.42479 D54 -1.70716 -0.00027 -0.00098 -0.01330 -0.01427 -1.72143 D55 -2.74828 0.00014 0.00005 -0.02066 -0.02062 -2.76890 D56 0.38742 0.00014 -0.00013 -0.01922 -0.01936 0.36806 D57 -0.68568 0.00014 0.00022 -0.02366 -0.02344 -0.70912 D58 2.45003 0.00014 0.00004 -0.02221 -0.02218 2.42785 D59 -3.14116 0.00001 -0.00020 0.00185 0.00164 -3.13951 D60 0.00528 -0.00001 -0.00024 0.00150 0.00126 0.00653 D61 0.00606 0.00000 -0.00002 0.00045 0.00043 0.00649 D62 -3.13069 -0.00001 -0.00006 0.00011 0.00004 -3.13065 D63 -3.13942 -0.00001 0.00018 -0.00133 -0.00115 -3.14057 D64 -0.00215 -0.00001 0.00015 -0.00134 -0.00119 -0.00334 D65 -0.00350 -0.00001 0.00000 0.00005 0.00005 -0.00345 D66 3.13376 -0.00001 -0.00002 0.00004 0.00001 3.13378 D67 -0.00420 0.00000 0.00002 -0.00054 -0.00052 -0.00472 D68 -3.14067 -0.00002 -0.00003 -0.00097 -0.00100 3.14152 D69 3.13261 0.00002 0.00006 -0.00020 -0.00015 3.13247 D70 -0.00386 0.00000 0.00001 -0.00063 -0.00062 -0.00448 D71 -0.00042 0.00000 0.00001 0.00012 0.00013 -0.00030 D72 -3.13773 -0.00002 -0.00006 -0.00038 -0.00044 -3.13817 D73 3.13604 0.00002 0.00006 0.00054 0.00060 3.13664 D74 -0.00127 0.00000 -0.00001 0.00005 0.00004 -0.00124 D75 0.00293 0.00000 -0.00003 0.00037 0.00034 0.00327 D76 -3.13641 0.00000 -0.00003 0.00023 0.00019 -3.13621 D77 3.14024 0.00001 0.00004 0.00087 0.00091 3.14115 D78 0.00090 0.00001 0.00004 0.00072 0.00076 0.00166 D79 -0.00091 0.00001 0.00003 -0.00046 -0.00043 -0.00134 D80 -3.13822 0.00001 0.00005 -0.00045 -0.00040 -3.13862 D81 3.13843 0.00001 0.00003 -0.00031 -0.00029 3.13815 D82 0.00112 0.00001 0.00005 -0.00030 -0.00025 0.00087 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.318352 0.001800 NO RMS Displacement 0.083657 0.001200 NO Predicted change in Energy=-6.200976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029669 -0.205954 0.175988 2 6 0 1.161305 -0.459084 0.736259 3 6 0 2.068269 0.390054 1.619024 4 1 0 2.565618 1.151301 0.994994 5 6 0 3.233178 -0.519263 2.101620 6 1 0 3.715917 -1.006642 1.244715 7 1 0 3.996412 0.045566 2.642797 8 1 0 2.877360 -1.314567 2.768961 9 14 0 1.255805 1.258897 3.150832 10 6 0 -0.163830 0.198339 3.814991 11 1 0 -0.590488 0.637331 4.724442 12 1 0 -0.961962 0.112526 3.070198 13 1 0 0.162368 -0.820275 4.056265 14 6 0 0.633983 3.018910 2.787813 15 1 0 0.536620 3.568868 3.731336 16 1 0 1.326704 3.583143 2.151527 17 1 0 -0.345882 3.026734 2.301839 18 6 0 2.570968 1.450449 4.509751 19 6 0 3.491703 2.515283 4.474003 20 6 0 4.466950 2.673607 5.459785 21 6 0 4.542641 1.766132 6.518082 22 6 0 3.638678 0.704883 6.581200 23 6 0 2.668553 0.552632 5.588236 24 1 0 1.973886 -0.281177 5.661757 25 1 0 3.687051 -0.003792 7.404473 26 1 0 5.298665 1.887546 7.289726 27 1 0 5.164192 3.506178 5.404911 28 1 0 3.448099 3.241122 3.664007 29 6 0 -0.767101 1.101194 0.093071 30 1 0 -1.136708 1.264259 -0.927385 31 1 0 -1.649794 1.120979 0.749108 32 1 0 -0.133413 1.951464 0.353007 33 1 0 -0.503448 -1.032278 -0.355276 34 1 0 1.511957 -1.487721 0.629405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340297 0.000000 3 C 2.615133 1.524104 0.000000 4 H 3.041122 2.152296 1.102845 0.000000 5 C 3.801630 2.482033 1.554596 2.112118 0.000000 6 H 3.976518 2.661652 2.192171 2.458103 1.097662 7 H 4.728397 3.453606 2.210095 2.446442 1.092900 8 H 4.050105 2.794383 2.209687 3.053629 1.097479 9 Si 3.556392 2.964886 1.939439 2.524841 2.858794 10 C 3.663849 3.415667 3.137083 4.038614 3.871725 11 H 4.659837 4.491827 4.095578 4.912632 4.778842 12 H 3.057295 3.206599 3.371236 4.222481 4.351609 13 H 3.933296 3.485796 3.322273 4.362809 3.652549 14 C 4.202595 4.072270 3.214674 3.230073 4.443573 15 H 5.216364 5.058173 4.112502 4.177204 5.161416 16 H 4.483275 4.286016 3.321038 2.964174 4.524032 17 H 3.881946 4.107747 3.639567 3.701611 5.042207 18 C 5.318692 4.457882 3.119847 3.527469 3.180783 19 C 6.186932 5.314918 3.833232 3.849881 3.860506 20 C 7.511988 6.561459 5.071463 5.085945 4.795194 21 C 8.063330 7.057938 5.658346 5.898401 5.142262 22 C 7.437280 6.454110 5.214259 5.705826 4.661503 23 C 6.094939 5.180449 4.017638 4.633236 3.691104 24 H 5.840680 4.995245 4.099164 4.917399 3.783791 25 H 8.130552 7.145052 6.020547 6.608576 5.347146 26 H 9.131218 8.097676 6.695880 6.901830 6.080741 27 H 8.252136 7.317289 5.798958 5.634306 5.553802 28 H 6.011944 5.243344 3.770209 3.502820 4.077712 29 C 1.503102 2.562598 3.297511 3.452968 4.760502 30 H 2.145808 3.319410 4.185727 4.173190 5.608184 31 H 2.171179 3.224754 3.887801 4.222686 5.325701 32 H 2.167152 2.762954 2.981309 2.887416 4.527258 33 H 1.090651 2.071570 3.540426 4.001301 4.501321 34 H 2.055511 1.092002 2.194281 2.865013 2.463317 6 7 8 9 10 6 H 0.000000 7 H 1.772132 0.000000 8 H 1.766726 1.765830 0.000000 9 Si 3.849429 3.039935 3.065614 0.000000 10 C 4.807362 4.324927 3.554138 1.892420 0.000000 11 H 5.775489 5.071794 4.433936 2.504274 1.096290 12 H 5.144656 4.977212 4.107035 2.497831 1.095032 13 H 4.535113 4.177016 3.045104 2.517612 1.096446 14 C 5.299485 4.490850 4.879766 1.901602 3.105997 15 H 6.101353 5.056554 5.500288 2.488007 3.443558 16 H 5.253263 4.459051 5.174294 2.530959 4.055329 17 H 5.820984 5.278175 5.427190 2.532081 3.212879 18 C 4.243662 2.736989 3.281697 1.900792 3.087003 19 C 4.783569 3.115694 4.237020 2.885920 4.377836 20 C 5.645804 3.881163 5.066840 4.200491 5.502401 21 C 6.014993 4.275108 5.130280 4.732753 5.649384 22 C 5.604762 4.009201 4.380748 4.213365 4.729436 23 C 4.732280 3.270464 3.387970 2.904412 3.360404 24 H 4.803252 3.648492 3.201941 3.031867 2.865364 25 H 6.240926 4.771971 4.884844 5.059526 5.268256 26 H 6.886477 5.165530 6.045954 5.819825 6.690743 27 H 6.306368 4.579172 5.951253 5.040499 6.469733 28 H 4.895732 3.399278 4.677729 2.999786 4.725182 29 C 5.085933 5.505135 5.126245 3.669730 3.877083 30 H 5.781262 6.370270 6.035401 4.728213 4.957097 31 H 5.793380 6.051629 5.523298 3.772241 3.529730 32 H 4.935877 5.092253 5.056535 3.199593 3.880684 33 H 4.512613 5.513522 4.611985 4.542823 4.361294 34 H 2.338266 3.546440 2.544015 3.737261 3.974798 11 12 13 14 15 11 H 0.000000 12 H 1.774806 0.000000 13 H 1.771403 1.762545 0.000000 14 C 3.304811 3.327740 4.070716 0.000000 15 H 3.294016 3.824808 4.417037 1.096435 0.000000 16 H 4.355837 4.257597 4.936982 1.096850 1.766418 17 H 3.411464 3.076124 4.258616 1.093786 1.765271 18 C 3.271400 4.042765 3.341135 3.029365 3.038454 19 C 4.500412 5.251576 4.731271 3.356105 3.223991 20 C 5.501348 6.460832 5.718960 4.685115 4.385946 21 C 5.553408 6.702460 5.651268 5.546347 5.202309 22 C 4.619303 5.817552 4.559181 5.364019 5.093810 23 C 3.372635 4.440141 3.242340 4.250220 4.134114 24 H 2.880665 3.935783 2.479885 4.576622 4.540386 25 H 5.088315 6.357106 4.929557 6.306464 6.015069 26 H 6.544146 7.755679 6.645984 6.580764 6.177868 27 H 6.466039 7.382244 6.749465 5.254467 4.921301 28 H 4.920816 5.439610 5.238782 2.955730 2.930642 29 C 4.657892 3.143043 4.501429 3.591978 4.585420 30 H 5.712665 4.163856 5.556046 4.474019 5.460305 31 H 4.142382 2.622508 4.241425 3.601958 4.434665 32 H 4.587516 3.383979 4.635099 2.767060 3.805003 33 H 5.347775 3.640698 4.466536 5.252131 6.241208 34 H 5.070054 3.826034 3.743026 5.073390 6.011851 16 17 18 19 20 16 H 0.000000 17 H 1.769103 0.000000 18 C 3.414351 3.983411 0.000000 19 C 3.349842 4.439250 1.408156 0.000000 20 C 4.651125 5.767207 2.448148 1.395685 0.000000 21 C 5.719316 6.577498 2.832056 2.417427 1.396150 22 C 5.766420 6.291315 2.446789 2.781983 2.412361 23 C 4.774465 5.099844 1.406672 2.402309 2.783751 24 H 5.260563 5.254774 2.163828 3.396279 3.871293 25 H 6.784598 7.175340 3.426349 3.869309 3.399783 26 H 6.712124 7.618246 3.919138 3.404035 2.158316 27 H 5.031575 6.341911 3.428140 2.155384 1.087350 28 H 2.627715 4.036800 2.165907 1.088503 2.141249 29 C 3.844649 2.960369 5.547229 6.271334 7.659594 30 H 4.574420 3.762926 6.583614 7.222344 8.612966 31 H 4.109571 2.782636 5.662669 6.500302 7.875004 32 H 2.833548 2.235911 4.984297 5.517424 6.911151 33 H 5.561980 4.853933 6.267731 7.201969 8.500198 34 H 5.297625 5.160321 4.981108 5.892739 7.027177 21 22 23 24 25 21 C 0.000000 22 C 1.395486 0.000000 23 C 2.418553 1.396532 0.000000 24 H 3.394593 2.142247 1.087752 0.000000 25 H 2.156467 1.087353 2.155380 2.459458 0.000000 26 H 1.087083 2.157836 3.405077 4.290431 2.487494 27 H 2.157136 3.399720 3.871079 4.958636 4.301171 28 H 3.394019 3.870251 3.396811 4.309396 4.957585 29 C 8.361594 7.852628 6.503959 6.358791 8.632327 30 H 9.377732 8.916057 7.578901 7.448554 9.710637 31 H 8.487846 7.883805 6.510630 6.263483 8.604703 32 H 7.740024 7.387356 6.100440 6.132554 8.254825 33 H 8.974249 8.263754 6.920900 6.550269 8.878726 34 H 7.378965 6.689868 5.485505 5.195546 7.268744 26 27 28 29 30 26 H 0.000000 27 H 2.488087 0.000000 28 H 4.289825 2.458857 0.000000 29 C 9.444771 8.317441 5.924422 0.000000 30 H 10.455784 9.210077 6.783017 1.097511 0.000000 31 H 9.573317 8.590465 6.243409 1.099965 1.759095 32 H 8.810767 7.483548 5.045113 1.091827 1.765858 33 H 10.031746 9.268197 7.073280 2.195958 2.449981 34 H 8.372065 7.815581 5.943014 3.490593 4.124611 31 32 33 34 31 H 0.000000 32 H 1.773701 0.000000 33 H 2.677739 3.088900 0.000000 34 H 4.100769 3.822516 2.288860 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183559 0.3381983 0.3223677 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.2378483600 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002834 -0.003624 -0.001808 Rot= 0.999999 -0.000369 -0.000197 -0.001407 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) = -796.929561543 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 0.002938792 0.002277896 -0.005407570 2 6 -0.006209356 -0.002764960 0.009180706 3 6 0.007951441 -0.003874710 -0.004725274 4 1 -0.005056095 0.004196850 0.001037626 5 6 0.000046899 -0.000070261 0.000169468 6 1 -0.000006462 0.000013797 -0.000002671 7 1 0.000011858 -0.000020447 -0.000001980 8 1 0.000017380 -0.000026687 0.000019116 9 14 0.000090144 0.000279535 0.000015467 10 6 0.000063650 -0.000098514 0.000009245 11 1 -0.000009951 0.000003364 0.000000560 12 1 -0.000015051 -0.000043243 0.000157862 13 1 -0.000034657 0.000011189 0.000002714 14 6 -0.000009055 -0.000145035 -0.000040054 15 1 0.000011611 -0.000062920 0.000016087 16 1 -0.000172421 -0.000094645 -0.000089784 17 1 -0.000052807 -0.000141098 -0.000528747 18 6 0.000045589 0.000011693 -0.000033980 19 6 0.000018962 -0.000013495 0.000028159 20 6 0.000007423 0.000005827 0.000008001 21 6 -0.000006282 -0.000027217 0.000020931 22 6 -0.000026793 -0.000000152 -0.000033877 23 6 -0.000008153 -0.000022908 0.000013244 24 1 0.000018768 0.000017735 -0.000006586 25 1 0.000026430 0.000008954 0.000010434 26 1 0.000007448 -0.000004618 -0.000001974 27 1 0.000007669 -0.000006591 -0.000001465 28 1 0.000049149 0.000028929 0.000028674 29 6 -0.000166313 -0.000018713 -0.000053489 30 1 0.000000447 0.000052740 -0.000021752 31 1 0.000132282 -0.000011977 -0.000030816 32 1 0.000173537 0.000451367 0.000408349 33 1 0.000058833 0.000023862 -0.000027122 34 1 0.000095086 0.000064453 -0.000119497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009180706 RMS 0.001769618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005199557 RMS 0.000682164 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.23D-05 DEPred=-6.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 1.4297D+00 1.2644D+00 Trust test= 1.01D+00 RLast= 4.21D-01 DXMaxT set to 1.26D+00 ITU= 1 1 0 Eigenvalues --- 0.00037 0.00088 0.00123 0.00167 0.00303 Eigenvalues --- 0.00492 0.00841 0.01314 0.01777 0.02001 Eigenvalues --- 0.02063 0.02140 0.02178 0.02283 0.02395 Eigenvalues --- 0.02406 0.02454 0.02520 0.02702 0.02966 Eigenvalues --- 0.03243 0.03657 0.04182 0.04304 0.04659 Eigenvalues --- 0.05056 0.05142 0.05313 0.05395 0.05492 Eigenvalues --- 0.06795 0.06981 0.08479 0.09681 0.11875 Eigenvalues --- 0.12064 0.12724 0.13160 0.13495 0.13544 Eigenvalues --- 0.13776 0.14358 0.14381 0.14703 0.15063 Eigenvalues --- 0.15207 0.15635 0.15921 0.15960 0.16036 Eigenvalues --- 0.16189 0.16338 0.16558 0.16690 0.16913 Eigenvalues --- 0.17186 0.18628 0.19449 0.19969 0.20056 Eigenvalues --- 0.21833 0.21955 0.22548 0.23579 0.27485 Eigenvalues --- 0.31340 0.32564 0.33476 0.33583 0.33790 Eigenvalues --- 0.33843 0.33893 0.34033 0.34071 0.34110 Eigenvalues --- 0.34186 0.34405 0.34574 0.34588 0.34785 Eigenvalues --- 0.34833 0.34956 0.35126 0.35130 0.35158 Eigenvalues --- 0.35164 0.35301 0.35490 0.41526 0.41660 Eigenvalues --- 0.45493 0.45777 0.46723 0.46987 0.60881 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.69077218D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17619 -0.17619 Iteration 1 RMS(Cart)= 0.04342252 RMS(Int)= 0.00026990 Iteration 2 RMS(Cart)= 0.00060016 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53279 -0.00013 0.00004 0.00022 0.00026 2.53306 R2 2.84045 0.00032 0.00022 0.00053 0.00075 2.84120 R3 2.06103 -0.00003 -0.00002 -0.00009 -0.00011 2.06092 R4 2.88014 -0.00055 -0.00018 -0.00116 -0.00133 2.87880 R5 2.06359 -0.00002 0.00002 0.00005 0.00007 2.06366 R6 2.08408 0.00003 0.00002 0.00021 0.00023 2.08431 R7 2.93776 0.00017 0.00003 -0.00061 -0.00058 2.93718 R8 3.66501 -0.00045 -0.00045 -0.00167 -0.00212 3.66289 R9 2.07428 -0.00001 0.00000 0.00006 0.00006 2.07434 R10 2.06528 0.00000 -0.00008 -0.00015 -0.00023 2.06505 R11 2.07393 0.00003 0.00007 0.00013 0.00020 2.07413 R12 3.57615 0.00013 -0.00012 0.00080 0.00069 3.57684 R13 3.59351 -0.00021 0.00001 -0.00128 -0.00127 3.59224 R14 3.59198 0.00012 -0.00004 0.00054 0.00050 3.59248 R15 2.07169 0.00000 0.00005 0.00014 0.00019 2.07188 R16 2.06931 -0.00009 0.00010 0.00003 0.00012 2.06943 R17 2.07198 -0.00002 0.00007 0.00006 0.00013 2.07212 R18 2.07196 -0.00002 -0.00001 0.00002 0.00002 2.07198 R19 2.07275 -0.00010 0.00004 0.00003 0.00007 2.07281 R20 2.06696 0.00028 -0.00013 -0.00047 -0.00060 2.06635 R21 2.66103 0.00008 0.00003 0.00013 0.00016 2.66119 R22 2.65823 0.00003 -0.00009 0.00010 0.00001 2.65824 R23 2.63746 0.00004 -0.00006 -0.00003 -0.00008 2.63738 R24 2.05697 -0.00001 0.00003 0.00003 0.00007 2.05704 R25 2.63834 0.00001 0.00006 0.00011 0.00018 2.63852 R26 2.05479 0.00000 -0.00001 -0.00003 -0.00004 2.05475 R27 2.63709 -0.00005 -0.00004 -0.00019 -0.00023 2.63685 R28 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R29 2.63906 -0.00003 0.00004 -0.00002 0.00003 2.63909 R30 2.05480 0.00001 0.00000 0.00002 0.00003 2.05483 R31 2.05555 -0.00002 0.00001 -0.00009 -0.00008 2.05547 R32 2.07400 0.00003 -0.00017 -0.00011 -0.00028 2.07371 R33 2.07863 -0.00013 0.00019 0.00007 0.00026 2.07889 R34 2.06325 0.00055 0.00002 0.00009 0.00012 2.06337 A1 2.24369 -0.00086 -0.00071 -0.00036 -0.00108 2.24260 A2 2.03368 0.00039 0.00027 0.00009 0.00034 2.03403 A3 2.00301 0.00047 0.00056 0.00070 0.00125 2.00426 A4 2.29920 -0.00156 -0.00030 0.00036 0.00005 2.29925 A5 2.00681 0.00103 0.00022 0.00052 0.00074 2.00755 A6 1.97186 0.00076 -0.00005 -0.00043 -0.00048 1.97138 A7 1.90202 0.00005 0.00025 -0.00236 -0.00211 1.89991 A8 1.87531 0.00134 0.00009 0.00183 0.00191 1.87723 A9 2.04628 -0.00141 -0.00034 0.00141 0.00107 2.04735 A10 1.81468 0.00170 -0.00015 0.00034 0.00019 1.81487 A11 1.90350 -0.00149 0.00051 -0.00278 -0.00227 1.90123 A12 1.90791 0.00024 -0.00035 0.00153 0.00117 1.90908 A13 1.92508 -0.00003 0.00010 0.00058 0.00068 1.92576 A14 1.95489 0.00003 -0.00007 -0.00014 -0.00021 1.95469 A15 1.94947 0.00004 -0.00011 -0.00033 -0.00044 1.94904 A16 1.88484 -0.00001 0.00006 -0.00013 -0.00007 1.88477 A17 1.87080 -0.00001 -0.00014 -0.00018 -0.00032 1.87047 A18 1.87532 -0.00003 0.00016 0.00019 0.00035 1.87567 A19 1.91813 0.00031 -0.00089 0.00067 -0.00022 1.91791 A20 1.98323 -0.00075 0.00187 -0.00131 0.00056 1.98379 A21 1.89648 0.00021 -0.00097 -0.00099 -0.00196 1.89452 A22 1.91813 0.00011 -0.00073 0.00110 0.00038 1.91851 A23 1.90140 -0.00039 0.00126 -0.00021 0.00105 1.90245 A24 1.84363 0.00053 -0.00053 0.00073 0.00021 1.84384 A25 1.93766 -0.00004 0.00045 -0.00015 0.00031 1.93796 A26 1.93049 0.00018 -0.00072 0.00190 0.00119 1.93167 A27 1.95486 0.00002 0.00020 -0.00073 -0.00053 1.95433 A28 1.88805 -0.00008 0.00025 -0.00001 0.00024 1.88828 A29 1.88099 -0.00001 -0.00024 -0.00085 -0.00109 1.87991 A30 1.86890 -0.00008 0.00006 -0.00021 -0.00015 1.86875 A31 1.90604 0.00003 -0.00083 0.00033 -0.00050 1.90554 A32 1.96095 0.00003 0.00076 -0.00162 -0.00086 1.96009 A33 1.96533 -0.00022 -0.00035 0.00138 0.00103 1.96637 A34 1.87262 0.00007 -0.00001 0.00055 0.00054 1.87316 A35 1.87465 0.00022 0.00001 0.00145 0.00146 1.87611 A36 1.88006 -0.00011 0.00042 -0.00199 -0.00157 1.87848 A37 2.10652 0.00033 -0.00087 0.00064 -0.00023 2.10629 A38 2.13153 -0.00027 0.00076 -0.00055 0.00021 2.13174 A39 2.04513 -0.00006 0.00011 -0.00009 0.00002 2.04515 A40 2.12321 -0.00002 -0.00003 -0.00004 -0.00007 2.12314 A41 2.09087 0.00008 -0.00013 0.00019 0.00006 2.09093 A42 2.06910 -0.00006 0.00016 -0.00015 0.00001 2.06911 A43 2.09386 0.00003 -0.00005 0.00006 0.00001 2.09387 A44 2.09356 -0.00001 0.00003 -0.00008 -0.00005 2.09351 A45 2.09575 -0.00002 0.00002 0.00002 0.00004 2.09580 A46 2.08687 -0.00001 0.00005 -0.00002 0.00003 2.08690 A47 2.09806 0.00001 -0.00002 0.00005 0.00003 2.09809 A48 2.09825 0.00000 -0.00003 -0.00003 -0.00006 2.09819 A49 2.09525 0.00000 0.00001 0.00003 0.00004 2.09529 A50 2.09563 -0.00003 0.00001 -0.00007 -0.00006 2.09557 A51 2.09231 0.00002 -0.00002 0.00004 0.00002 2.09233 A52 2.12204 0.00006 -0.00009 0.00006 -0.00002 2.12201 A53 2.09067 -0.00003 0.00005 0.00025 0.00030 2.09096 A54 2.07048 -0.00003 0.00004 -0.00031 -0.00027 2.07020 A55 1.92380 0.00011 0.00016 0.00148 0.00163 1.92543 A56 1.95675 -0.00013 0.00032 -0.00164 -0.00131 1.95543 A57 1.95990 0.00010 -0.00053 0.00021 -0.00032 1.95958 A58 1.85628 0.00002 0.00002 0.00034 0.00036 1.85665 A59 1.87665 0.00003 0.00016 0.00103 0.00119 1.87785 A60 1.88573 -0.00014 -0.00011 -0.00136 -0.00147 1.88426 D1 0.16670 -0.00157 -0.00040 -0.01277 -0.01317 0.15353 D2 -3.09513 0.00107 -0.00198 -0.00775 -0.00974 -3.10486 D3 -3.06023 -0.00155 0.00128 -0.00632 -0.00504 -3.06527 D4 -0.03888 0.00110 -0.00030 -0.00130 -0.00160 -0.04048 D5 2.32140 -0.00003 0.01636 0.01460 0.03096 2.35236 D6 -1.89754 -0.00001 0.01670 0.01496 0.03166 -1.86589 D7 0.22944 -0.00021 0.01640 0.01214 0.02854 0.25799 D8 -0.73610 -0.00005 0.01471 0.00827 0.02298 -0.71312 D9 1.32814 -0.00003 0.01505 0.00863 0.02367 1.35182 D10 -2.82805 -0.00023 0.01475 0.00581 0.02056 -2.80749 D11 -1.30899 0.00520 0.00000 0.00000 0.00000 -1.30899 D12 3.01819 0.00253 0.00001 -0.00017 -0.00016 3.01803 D13 0.86288 0.00212 0.00065 -0.00473 -0.00409 0.85879 D14 1.95098 0.00257 0.00154 -0.00498 -0.00344 1.94753 D15 -0.00503 -0.00009 0.00156 -0.00516 -0.00360 -0.00863 D16 -2.16034 -0.00051 0.00219 -0.00972 -0.00753 -2.16787 D17 0.92029 0.00070 0.00060 -0.00113 -0.00053 0.91976 D18 3.02018 0.00069 0.00070 -0.00098 -0.00029 3.01989 D19 -1.15834 0.00071 0.00078 -0.00107 -0.00029 -1.15863 D20 -1.09443 -0.00071 0.00035 0.00061 0.00096 -1.09347 D21 1.00546 -0.00072 0.00044 0.00075 0.00120 1.00666 D22 3.11012 -0.00071 0.00053 0.00067 0.00119 3.11132 D23 -3.12512 0.00002 0.00000 0.00295 0.00295 -3.12217 D24 -1.02523 0.00001 0.00010 0.00309 0.00319 -1.02204 D25 1.07944 0.00002 0.00018 0.00301 0.00319 1.08263 D26 0.55344 0.00130 0.01247 0.03402 0.04649 0.59993 D27 -1.60395 0.00147 0.01273 0.03302 0.04575 -1.55820 D28 2.63247 0.00113 0.01290 0.03356 0.04646 2.67893 D29 2.72456 -0.00101 0.01299 0.02949 0.04248 2.76704 D30 0.56717 -0.00084 0.01326 0.02849 0.04175 0.60892 D31 -1.47960 -0.00118 0.01342 0.02903 0.04246 -1.43714 D32 -1.58521 0.00034 0.01289 0.02923 0.04212 -1.54308 D33 2.54059 0.00051 0.01316 0.02823 0.04139 2.58198 D34 0.49383 0.00017 0.01332 0.02877 0.04209 0.53592 D35 3.07123 0.00028 0.00720 0.01248 0.01968 3.09091 D36 -1.11578 0.00027 0.00734 0.01363 0.02097 -1.09482 D37 0.96758 0.00030 0.00706 0.01416 0.02122 0.98880 D38 -1.01700 -0.00039 0.00846 0.01205 0.02051 -0.99649 D39 1.07917 -0.00040 0.00859 0.01320 0.02180 1.10097 D40 -3.12065 -0.00036 0.00831 0.01374 0.02205 -3.09860 D41 0.99521 0.00008 0.00814 0.01342 0.02156 1.01677 D42 3.09139 0.00007 0.00828 0.01457 0.02284 3.11423 D43 -1.10843 0.00011 0.00800 0.01510 0.02310 -1.08533 D44 -2.78163 -0.00013 0.01411 0.00026 0.01437 -2.76726 D45 -0.70603 -0.00001 0.01402 0.00015 0.01417 -0.69186 D46 1.42066 -0.00028 0.01488 -0.00265 0.01222 1.43288 D47 1.34417 -0.00007 0.01446 -0.00050 0.01396 1.35812 D48 -2.86342 0.00005 0.01437 -0.00061 0.01376 -2.84966 D49 -0.73673 -0.00022 0.01523 -0.00342 0.01181 -0.72492 D50 -0.70438 0.00005 0.01363 -0.00121 0.01241 -0.69196 D51 1.37122 0.00017 0.01354 -0.00132 0.01222 1.38344 D52 -2.78528 -0.00011 0.01440 -0.00413 0.01027 -2.77501 D53 1.42479 -0.00025 -0.00274 -0.00530 -0.00803 1.41676 D54 -1.72143 -0.00024 -0.00251 -0.00456 -0.00708 -1.72850 D55 -2.76890 0.00002 -0.00363 -0.00520 -0.00883 -2.77773 D56 0.36806 0.00002 -0.00341 -0.00446 -0.00787 0.36019 D57 -0.70912 0.00023 -0.00413 -0.00362 -0.00775 -0.71687 D58 2.42785 0.00023 -0.00391 -0.00289 -0.00680 2.42105 D59 -3.13951 0.00001 0.00029 0.00058 0.00087 -3.13864 D60 0.00653 0.00000 0.00022 0.00036 0.00058 0.00712 D61 0.00649 0.00000 0.00008 -0.00012 -0.00004 0.00644 D62 -3.13065 0.00000 0.00001 -0.00034 -0.00033 -3.13098 D63 -3.14057 -0.00001 -0.00020 -0.00070 -0.00090 -3.14147 D64 -0.00334 0.00000 -0.00021 -0.00076 -0.00097 -0.00432 D65 -0.00345 0.00000 0.00001 0.00001 0.00002 -0.00343 D66 3.13378 0.00000 0.00000 -0.00005 -0.00005 3.13373 D67 -0.00472 0.00000 -0.00009 0.00008 -0.00001 -0.00474 D68 3.14152 0.00000 -0.00018 -0.00036 -0.00053 3.14099 D69 3.13247 0.00000 -0.00003 0.00030 0.00028 3.13274 D70 -0.00448 0.00000 -0.00011 -0.00013 -0.00024 -0.00472 D71 -0.00030 0.00000 0.00002 0.00006 0.00008 -0.00022 D72 -3.13817 0.00000 -0.00008 -0.00044 -0.00051 -3.13869 D73 3.13664 0.00000 0.00011 0.00050 0.00060 3.13724 D74 -0.00124 0.00000 0.00001 0.00000 0.00001 -0.00123 D75 0.00327 0.00000 0.00006 -0.00016 -0.00010 0.00317 D76 -3.13621 0.00000 0.00003 -0.00011 -0.00007 -3.13629 D77 3.14115 0.00000 0.00016 0.00034 0.00050 -3.14154 D78 0.00166 0.00000 0.00013 0.00039 0.00052 0.00219 D79 -0.00134 0.00000 -0.00008 0.00012 0.00005 -0.00129 D80 -3.13862 0.00000 -0.00007 0.00019 0.00012 -3.13850 D81 3.13815 0.00000 -0.00005 0.00007 0.00002 3.13817 D82 0.00087 0.00000 -0.00004 0.00013 0.00009 0.00096 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.153705 0.001800 NO RMS Displacement 0.043403 0.001200 NO Predicted change in Energy=-4.135961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017262 -0.160122 0.145167 2 6 0 1.159217 -0.446624 0.720131 3 6 0 2.068234 0.368899 1.630818 4 1 0 2.589892 1.129219 1.025570 5 6 0 3.207374 -0.569439 2.118366 6 1 0 3.695364 -1.053624 1.262586 7 1 0 3.971798 -0.027322 2.680444 8 1 0 2.825082 -1.367607 2.767575 9 14 0 1.249744 1.235067 3.159508 10 6 0 -0.153565 0.158968 3.834312 11 1 0 -0.596675 0.607133 4.731459 12 1 0 -0.943860 0.039957 3.085639 13 1 0 0.192254 -0.847088 4.100033 14 6 0 0.604260 2.984465 2.790059 15 1 0 0.516958 3.542173 3.730022 16 1 0 1.281321 3.548761 2.137130 17 1 0 -0.382256 2.978712 2.318442 18 6 0 2.569400 1.450331 4.510872 19 6 0 3.482514 2.521185 4.459473 20 6 0 4.461450 2.696425 5.438652 21 6 0 4.548690 1.800428 6.505926 22 6 0 3.652627 0.733685 6.584474 23 6 0 2.678647 0.564403 5.598043 24 1 0 1.990352 -0.273440 5.683955 25 1 0 3.710117 0.033914 7.414764 26 1 0 5.307948 1.934743 7.272253 27 1 0 5.152867 3.532906 5.371413 28 1 0 3.430019 3.238162 3.642097 29 6 0 -0.733031 1.160757 0.086333 30 1 0 -1.108988 1.345597 -0.927912 31 1 0 -1.609133 1.185473 0.751207 32 1 0 -0.083041 1.996052 0.354689 33 1 0 -0.496793 -0.966157 -0.411384 34 1 0 1.493061 -1.479345 0.599346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340436 0.000000 3 C 2.614635 1.523398 0.000000 4 H 3.038875 2.150211 1.102968 0.000000 5 C 3.802543 2.482961 1.554291 2.112090 0.000000 6 H 3.978764 2.663597 2.192422 2.458262 1.097692 7 H 4.728410 3.453875 2.209584 2.446602 1.092779 8 H 4.051414 2.795593 2.209182 3.053528 1.097585 9 Si 3.555011 2.964260 1.938316 2.522081 2.858764 10 C 3.705427 3.433403 3.136216 4.044375 3.843301 11 H 4.685987 4.503810 4.095421 4.915322 4.762705 12 H 3.089497 3.202393 3.361163 4.232939 4.305778 13 H 4.019550 3.538237 3.330908 4.371130 3.618707 14 C 4.155740 4.045362 3.213759 3.240076 4.456188 15 H 5.181078 5.038099 4.108867 4.175339 5.171182 16 H 4.405684 4.240979 3.314681 2.966835 4.546384 17 H 3.835183 4.082115 3.645389 3.731730 5.051223 18 C 5.323886 4.467300 3.116949 3.500123 3.195398 19 C 6.168555 5.309264 3.825417 3.811303 3.886958 20 C 7.499313 6.561093 5.064036 5.043228 4.823160 21 C 8.071612 7.072001 5.654079 5.858473 5.163921 22 C 7.465363 6.480798 5.213643 5.673382 4.673596 23 C 6.125906 5.208155 4.018670 4.608081 3.697744 24 H 5.892498 5.035904 4.104459 4.901780 3.779178 25 H 8.171784 7.180259 6.021796 6.578480 5.354309 26 H 9.140113 8.112532 6.691293 6.859864 6.102941 27 H 8.226928 7.308921 5.789469 5.588641 5.585382 28 H 5.971650 5.222267 3.759305 3.464054 4.107207 29 C 1.503498 2.562415 3.295385 3.453256 4.759152 30 H 2.147220 3.327589 4.194732 4.188630 5.619444 31 H 2.170706 3.213793 3.868274 4.208355 5.305429 32 H 2.167328 2.764673 2.983977 2.888953 4.529804 33 H 1.090592 2.071861 3.540103 3.997882 4.503096 34 H 2.056138 1.092041 2.193345 2.861697 2.464593 6 7 8 9 10 6 H 0.000000 7 H 1.772014 0.000000 8 H 1.766626 1.766045 0.000000 9 Si 3.849348 3.038537 3.067444 0.000000 10 C 4.785228 4.287743 3.512933 1.892782 0.000000 11 H 5.763054 5.047786 4.411899 2.504913 1.096390 12 H 5.103120 4.932788 4.035755 2.499128 1.095097 13 H 4.512819 4.119733 2.996358 2.517586 1.096516 14 C 5.309827 4.519202 4.886009 1.900930 3.106155 15 H 6.108343 5.077286 5.509962 2.487007 3.450588 16 H 5.270141 4.508018 5.191468 2.529711 4.053397 17 H 5.831086 5.303308 5.420261 2.532018 3.209536 18 C 4.253110 2.738731 3.323437 1.901056 3.088672 19 C 4.800485 3.146304 4.291555 2.886048 4.380864 20 C 5.664740 3.907207 5.131151 4.200609 5.505539 21 C 6.030455 4.278760 5.194472 4.732990 5.651824 22 C 5.614160 3.990295 4.434972 4.213742 4.730834 23 C 4.737923 3.245730 3.430111 2.904825 3.361035 24 H 4.802526 3.606630 3.224787 3.032643 2.864356 25 H 6.247580 4.741942 4.933956 5.059981 5.269091 26 H 6.902670 5.169110 6.112468 5.820072 6.693351 27 H 6.327957 4.616434 6.017773 5.040532 6.473358 28 H 4.914459 3.446982 4.726928 2.999814 4.728685 29 C 5.088982 5.502396 5.122679 3.658049 3.922589 30 H 5.799684 6.381185 6.041109 4.720469 4.999969 31 H 5.780377 6.028235 5.499656 3.738389 3.560608 32 H 4.939752 5.093613 5.058991 3.197252 3.935432 33 H 4.514865 5.514446 4.615386 4.543902 4.405637 34 H 2.339073 3.547319 2.547151 3.739206 3.982518 11 12 13 14 15 11 H 0.000000 12 H 1.775090 0.000000 13 H 1.770838 1.762554 0.000000 14 C 3.295904 3.339786 4.070206 0.000000 15 H 3.295075 3.848992 4.416782 1.096444 0.000000 16 H 4.348630 4.261784 4.935843 1.096886 1.766804 17 H 3.390135 3.088733 4.259211 1.093467 1.765965 18 C 3.283850 4.045174 3.331328 3.029280 3.032828 19 C 4.514128 5.257061 4.722316 3.359452 3.220099 20 C 5.518142 6.466131 5.707400 4.687848 4.381063 21 C 5.572025 6.705648 5.637037 5.546903 5.195592 22 C 4.637483 5.818143 4.543729 5.362474 5.086051 23 C 3.388293 4.439569 3.227769 4.247889 4.126684 24 H 2.894022 3.931801 2.463947 4.572726 4.532951 25 H 5.106580 6.356167 4.913142 6.303967 6.006785 26 H 6.563746 7.759062 6.631130 6.581539 6.171290 27 H 6.482818 7.388879 6.738578 5.258707 4.917916 28 H 4.931864 5.446923 5.232790 2.962304 2.930201 29 C 4.679988 3.208813 4.582290 3.524826 4.528807 30 H 5.730294 4.223808 5.637493 4.409582 5.400463 31 H 4.147524 2.684096 4.311721 3.506052 4.352889 32 H 4.620500 3.467766 4.710290 2.716684 3.760766 33 H 5.379037 3.666238 4.565287 5.202784 6.205157 34 H 5.078852 3.798488 3.787697 5.051216 5.997462 16 17 18 19 20 16 H 0.000000 17 H 1.767857 0.000000 18 C 3.420118 3.981830 0.000000 19 C 3.360720 4.441823 1.408242 0.000000 20 C 4.662589 5.768612 2.448138 1.395641 0.000000 21 C 5.728765 6.575531 2.832031 2.417476 1.396244 22 C 5.772920 6.286450 2.446791 2.782035 2.412353 23 C 4.778790 5.094488 1.406679 2.402403 2.783758 24 H 5.262311 5.247136 2.163980 3.396444 3.871252 25 H 6.790186 7.168811 3.426378 3.869375 3.399777 26 H 6.722222 7.616334 3.919123 3.404094 2.158428 27 H 5.044770 6.345499 3.428112 2.155295 1.087327 28 H 2.641648 4.043862 2.166050 1.088538 2.141246 29 C 3.737104 2.900055 5.528693 6.224624 7.615000 30 H 4.467885 3.705944 6.566725 7.175501 8.566659 31 H 3.982542 2.679023 5.627199 6.438963 7.817103 32 H 2.729375 2.216185 4.960555 5.462435 6.854895 33 H 5.480976 4.798652 6.282480 7.191779 8.498329 34 H 5.262268 5.132873 5.004152 5.904468 7.047500 21 22 23 24 25 21 C 0.000000 22 C 1.395363 0.000000 23 C 2.418484 1.396545 0.000000 24 H 3.394356 2.142054 1.087709 0.000000 25 H 2.156331 1.087367 2.155417 2.459219 0.000000 26 H 1.087093 2.157699 3.405001 4.290129 2.487272 27 H 2.157228 3.399687 3.871064 4.958574 4.301135 28 H 3.394115 3.870340 3.396950 4.309660 4.957688 29 C 8.337681 7.851256 6.509542 6.388044 8.643914 30 H 9.352975 8.915343 7.585811 7.479570 9.723401 31 H 8.450666 7.868751 6.500970 6.278274 8.603692 32 H 7.702526 7.372855 6.096663 6.152286 8.251223 33 H 8.997781 8.309583 6.967011 6.619584 8.941299 34 H 7.414948 6.736689 5.528968 5.249262 7.324971 26 27 28 29 30 26 H 0.000000 27 H 2.488246 0.000000 28 H 4.289935 2.458783 0.000000 29 C 9.419656 8.258509 5.855772 0.000000 30 H 10.429135 9.147494 6.713373 1.097361 0.000000 31 H 9.535799 8.519472 6.161480 1.100101 1.759325 32 H 8.770360 7.412434 4.969052 1.091888 1.766557 33 H 10.057261 9.252079 7.037532 2.197110 2.446587 34 H 8.410531 7.828759 5.938435 3.491247 4.133216 31 32 33 34 31 H 0.000000 32 H 1.772913 0.000000 33 H 2.686713 3.087513 0.000000 34 H 4.092423 3.823916 2.290078 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2160800 0.3383611 0.3225385 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.3099875250 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000835 -0.003309 -0.000438 Rot= 1.000000 -0.000026 -0.000124 -0.000670 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) = -796.929605219 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 0.002970116 0.002323889 -0.004805810 2 6 -0.006431484 -0.003078214 0.008673413 3 6 0.007864694 -0.003545059 -0.004703634 4 1 -0.004861106 0.004273169 0.001060717 5 6 -0.000141506 -0.000183707 0.000351353 6 1 -0.000044227 0.000036870 0.000019070 7 1 0.000070112 0.000062933 0.000025267 8 1 0.000017426 -0.000052355 -0.000006891 9 14 0.000174594 0.000139998 0.000137166 10 6 0.000192717 -0.000153549 0.000017086 11 1 0.000014427 -0.000009349 -0.000069586 12 1 0.000015825 0.000046664 0.000047501 13 1 -0.000063248 -0.000019526 -0.000008311 14 6 0.000028146 0.000182213 0.000092758 15 1 0.000027927 -0.000022134 -0.000024692 16 1 -0.000108260 -0.000014745 0.000016857 17 1 -0.000123585 -0.000141833 -0.000198223 18 6 0.000061518 -0.000037670 -0.000050945 19 6 -0.000011013 -0.000075341 -0.000000746 20 6 0.000035530 -0.000041531 0.000053948 21 6 0.000061278 0.000036375 -0.000030565 22 6 -0.000080764 -0.000040730 -0.000008870 23 6 -0.000000745 0.000004995 0.000026504 24 1 0.000011696 0.000025423 -0.000055649 25 1 0.000020840 0.000010589 0.000002603 26 1 -0.000003329 0.000016626 -0.000002789 27 1 0.000008011 0.000012594 0.000011464 28 1 0.000027911 0.000022182 0.000029795 29 6 -0.000107739 -0.000105527 -0.000283798 30 1 0.000044221 0.000011669 -0.000051294 31 1 0.000127560 -0.000012902 -0.000147541 32 1 0.000090968 0.000227943 0.000141402 33 1 0.000033444 0.000006821 0.000053970 34 1 0.000078045 0.000093220 -0.000311530 ------------------------------------------------------------------- Cartesian Forces: Max 0.008673413 RMS 0.001725810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005128438 RMS 0.000624302 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.37D-05 DEPred=-4.14D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.1264D+00 5.0044D-01 Trust test= 1.06D+00 RLast= 1.67D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00028 0.00086 0.00123 0.00179 0.00303 Eigenvalues --- 0.00421 0.00869 0.01315 0.01863 0.02001 Eigenvalues --- 0.02065 0.02140 0.02178 0.02283 0.02397 Eigenvalues --- 0.02406 0.02510 0.02658 0.02935 0.03142 Eigenvalues --- 0.03320 0.03673 0.04205 0.04274 0.04638 Eigenvalues --- 0.05090 0.05244 0.05387 0.05405 0.05612 Eigenvalues --- 0.06793 0.06994 0.08474 0.09612 0.11885 Eigenvalues --- 0.12090 0.12812 0.13162 0.13482 0.13557 Eigenvalues --- 0.13840 0.14362 0.14411 0.14705 0.15078 Eigenvalues --- 0.15233 0.15636 0.15926 0.15986 0.16035 Eigenvalues --- 0.16197 0.16330 0.16535 0.16743 0.16952 Eigenvalues --- 0.17280 0.18650 0.19536 0.19986 0.20229 Eigenvalues --- 0.21832 0.21955 0.22545 0.23535 0.27491 Eigenvalues --- 0.31247 0.32599 0.33568 0.33691 0.33802 Eigenvalues --- 0.33879 0.33983 0.34036 0.34074 0.34179 Eigenvalues --- 0.34250 0.34409 0.34580 0.34687 0.34820 Eigenvalues --- 0.34848 0.35107 0.35130 0.35157 0.35163 Eigenvalues --- 0.35202 0.35308 0.35489 0.41536 0.41676 Eigenvalues --- 0.45544 0.45777 0.46641 0.46865 0.60713 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.31924780D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00536 0.12887 -0.13424 Iteration 1 RMS(Cart)= 0.04994765 RMS(Int)= 0.00035301 Iteration 2 RMS(Cart)= 0.00075060 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53306 -0.00007 0.00003 0.00006 0.00009 2.53315 R2 2.84120 0.00004 0.00017 0.00038 0.00055 2.84176 R3 2.06092 -0.00005 -0.00001 -0.00015 -0.00016 2.06076 R4 2.87880 0.00023 -0.00014 -0.00010 -0.00024 2.87856 R5 2.06366 -0.00003 0.00001 -0.00003 -0.00001 2.06365 R6 2.08431 0.00006 0.00002 0.00006 0.00008 2.08439 R7 2.93718 0.00014 0.00002 0.00049 0.00051 2.93770 R8 3.66289 -0.00014 -0.00035 -0.00122 -0.00158 3.66131 R9 2.07434 -0.00005 0.00000 -0.00003 -0.00004 2.07430 R10 2.06505 0.00009 -0.00006 0.00006 0.00000 2.06506 R11 2.07413 0.00003 0.00005 0.00017 0.00022 2.07436 R12 3.57684 -0.00005 -0.00008 0.00000 -0.00008 3.57676 R13 3.59224 0.00009 0.00000 -0.00020 -0.00020 3.59204 R14 3.59248 0.00006 -0.00003 0.00010 0.00008 3.59255 R15 2.07188 -0.00007 0.00004 -0.00017 -0.00013 2.07174 R16 2.06943 -0.00005 0.00007 0.00024 0.00031 2.06975 R17 2.07212 -0.00001 0.00005 0.00010 0.00016 2.07227 R18 2.07198 -0.00004 -0.00001 -0.00005 -0.00005 2.07193 R19 2.07281 -0.00008 0.00003 -0.00005 -0.00002 2.07280 R20 2.06635 0.00020 -0.00010 0.00007 -0.00003 2.06632 R21 2.66119 0.00001 0.00003 0.00004 0.00006 2.66126 R22 2.65824 -0.00003 -0.00007 -0.00021 -0.00028 2.65796 R23 2.63738 0.00007 -0.00004 -0.00001 -0.00005 2.63733 R24 2.05704 -0.00001 0.00003 0.00012 0.00014 2.05718 R25 2.63852 -0.00005 0.00005 0.00008 0.00013 2.63865 R26 2.05475 0.00001 -0.00001 0.00002 0.00002 2.05477 R27 2.63685 0.00003 -0.00003 -0.00004 -0.00007 2.63679 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63909 -0.00002 0.00003 0.00002 0.00006 2.63915 R30 2.05483 0.00000 0.00000 -0.00001 -0.00001 2.05482 R31 2.05547 -0.00003 0.00000 -0.00014 -0.00013 2.05534 R32 2.07371 0.00004 -0.00013 0.00000 -0.00013 2.07358 R33 2.07889 -0.00019 0.00014 -0.00035 -0.00021 2.07868 R34 2.06337 0.00026 0.00002 0.00059 0.00061 2.06398 A1 2.24260 0.00012 -0.00055 -0.00039 -0.00095 2.24166 A2 2.03403 -0.00010 0.00021 -0.00051 -0.00031 2.03372 A3 2.00426 -0.00003 0.00043 0.00046 0.00088 2.00513 A4 2.29925 0.00000 -0.00023 -0.00004 -0.00027 2.29898 A5 2.00755 0.00016 0.00017 -0.00028 -0.00011 2.00744 A6 1.97138 0.00007 -0.00004 0.00033 0.00029 1.97167 A7 1.89991 -0.00002 0.00018 0.00144 0.00162 1.90153 A8 1.87723 0.00086 0.00008 -0.00024 -0.00017 1.87706 A9 2.04735 -0.00042 -0.00025 -0.00108 -0.00134 2.04601 A10 1.81487 0.00194 -0.00012 0.00173 0.00162 1.81649 A11 1.90123 -0.00148 0.00037 0.00304 0.00342 1.90465 A12 1.90908 -0.00055 -0.00026 -0.00460 -0.00486 1.90422 A13 1.92576 -0.00006 0.00008 -0.00019 -0.00011 1.92566 A14 1.95469 -0.00002 -0.00006 -0.00005 -0.00011 1.95458 A15 1.94904 0.00007 -0.00008 0.00016 0.00008 1.94911 A16 1.88477 0.00002 0.00004 -0.00014 -0.00010 1.88467 A17 1.87047 -0.00001 -0.00011 -0.00060 -0.00071 1.86977 A18 1.87567 0.00000 0.00012 0.00081 0.00093 1.87660 A19 1.91791 -0.00008 -0.00068 -0.00565 -0.00632 1.91160 A20 1.98379 0.00000 0.00143 0.00636 0.00778 1.99157 A21 1.89452 -0.00001 -0.00075 -0.00151 -0.00226 1.89226 A22 1.91851 -0.00001 -0.00055 -0.00244 -0.00298 1.91553 A23 1.90245 -0.00007 0.00097 0.00249 0.00345 1.90590 A24 1.84384 0.00018 -0.00040 0.00102 0.00062 1.84446 A25 1.93796 -0.00003 0.00035 0.00135 0.00170 1.93966 A26 1.93167 -0.00003 -0.00054 -0.00317 -0.00371 1.92797 A27 1.95433 0.00011 0.00015 0.00190 0.00205 1.95637 A28 1.88828 -0.00001 0.00019 0.00014 0.00034 1.88862 A29 1.87991 -0.00002 -0.00019 -0.00028 -0.00047 1.87943 A30 1.86875 -0.00002 0.00004 0.00003 0.00008 1.86882 A31 1.90554 0.00003 -0.00064 -0.00059 -0.00122 1.90432 A32 1.96009 0.00010 0.00057 0.00211 0.00269 1.96278 A33 1.96637 -0.00022 -0.00026 -0.00179 -0.00205 1.96432 A34 1.87316 -0.00002 -0.00001 -0.00016 -0.00016 1.87299 A35 1.87611 0.00012 0.00001 0.00079 0.00080 1.87691 A36 1.87848 0.00000 0.00031 -0.00034 -0.00003 1.87846 A37 2.10629 0.00027 -0.00066 0.00020 -0.00046 2.10583 A38 2.13174 -0.00023 0.00058 -0.00020 0.00038 2.13212 A39 2.04515 -0.00004 0.00008 0.00000 0.00009 2.04524 A40 2.12314 0.00000 -0.00002 -0.00010 -0.00012 2.12302 A41 2.09093 0.00005 -0.00010 0.00017 0.00007 2.09100 A42 2.06911 -0.00005 0.00012 -0.00007 0.00005 2.06916 A43 2.09387 0.00002 -0.00004 0.00008 0.00004 2.09391 A44 2.09351 0.00000 0.00002 0.00005 0.00007 2.09358 A45 2.09580 -0.00002 0.00002 -0.00013 -0.00011 2.09569 A46 2.08690 -0.00002 0.00004 -0.00004 -0.00001 2.08689 A47 2.09809 0.00000 -0.00002 -0.00010 -0.00012 2.09797 A48 2.09819 0.00002 -0.00002 0.00014 0.00012 2.09832 A49 2.09529 -0.00001 0.00001 -0.00008 -0.00008 2.09521 A50 2.09557 -0.00002 0.00000 0.00010 0.00011 2.09568 A51 2.09233 0.00003 -0.00001 -0.00002 -0.00003 2.09230 A52 2.12201 0.00006 -0.00007 0.00014 0.00007 2.12208 A53 2.09096 -0.00008 0.00004 -0.00034 -0.00031 2.09065 A54 2.07020 0.00002 0.00003 0.00021 0.00024 2.07044 A55 1.92543 -0.00005 0.00013 -0.00028 -0.00015 1.92528 A56 1.95543 0.00000 0.00024 0.00076 0.00100 1.95643 A57 1.95958 0.00008 -0.00040 -0.00022 -0.00062 1.95896 A58 1.85665 0.00002 0.00002 0.00035 0.00037 1.85702 A59 1.87785 -0.00001 0.00013 0.00026 0.00039 1.87824 A60 1.88426 -0.00005 -0.00009 -0.00087 -0.00097 1.88329 D1 0.15353 -0.00106 -0.00038 0.00909 0.00871 0.16224 D2 -3.10486 0.00161 -0.00156 0.00930 0.00773 -3.09713 D3 -3.06527 -0.00125 0.00095 0.00170 0.00265 -3.06262 D4 -0.04048 0.00141 -0.00023 0.00191 0.00167 -0.03881 D5 2.35236 -0.00015 0.01263 -0.00307 0.00956 2.36192 D6 -1.86589 -0.00016 0.01289 -0.00232 0.01057 -1.85532 D7 0.25799 -0.00017 0.01265 -0.00306 0.00958 0.26757 D8 -0.71312 0.00005 0.01133 0.00425 0.01558 -0.69754 D9 1.35182 0.00003 0.01159 0.00499 0.01658 1.36840 D10 -2.80749 0.00003 0.01135 0.00425 0.01560 -2.79189 D11 -1.30899 0.00513 0.00000 0.00000 0.00000 -1.30899 D12 3.01803 0.00246 0.00001 -0.00258 -0.00258 3.01545 D13 0.85879 0.00278 0.00047 0.00455 0.00502 0.86381 D14 1.94753 0.00250 0.00116 -0.00017 0.00098 1.94852 D15 -0.00863 -0.00017 0.00117 -0.00276 -0.00159 -0.01023 D16 -2.16787 0.00015 0.00163 0.00438 0.00601 -2.16187 D17 0.91976 0.00052 0.00046 -0.00084 -0.00038 0.91938 D18 3.01989 0.00050 0.00053 -0.00118 -0.00065 3.01924 D19 -1.15863 0.00053 0.00059 -0.00007 0.00052 -1.15811 D20 -1.09347 -0.00073 0.00027 -0.00318 -0.00291 -1.09638 D21 1.00666 -0.00075 0.00034 -0.00352 -0.00318 1.00348 D22 3.11132 -0.00072 0.00041 -0.00241 -0.00200 3.10932 D23 -3.12217 0.00023 0.00002 -0.00550 -0.00548 -3.12764 D24 -1.02204 0.00020 0.00009 -0.00584 -0.00575 -1.02779 D25 1.08263 0.00024 0.00015 -0.00473 -0.00457 1.07805 D26 0.59993 0.00076 0.00975 0.03314 0.04288 0.64281 D27 -1.55820 0.00083 0.00995 0.03606 0.04601 -1.51219 D28 2.67893 0.00062 0.01008 0.03196 0.04204 2.72097 D29 2.76704 -0.00086 0.01013 0.03688 0.04700 2.81404 D30 0.60892 -0.00078 0.01032 0.03980 0.05013 0.65905 D31 -1.43714 -0.00100 0.01045 0.03570 0.04616 -1.39098 D32 -1.54308 0.00037 0.01005 0.03814 0.04817 -1.49491 D33 2.58198 0.00044 0.01025 0.04105 0.05130 2.63327 D34 0.53592 0.00023 0.01038 0.03695 0.04733 0.58325 D35 3.09091 0.00000 0.00559 0.01331 0.01890 3.10981 D36 -1.09482 -0.00005 0.00570 0.01228 0.01798 -1.07684 D37 0.98880 -0.00003 0.00549 0.01144 0.01692 1.00572 D38 -0.99649 -0.00006 0.00655 0.01571 0.02228 -0.97422 D39 1.10097 -0.00011 0.00666 0.01468 0.02135 1.12232 D40 -3.09860 -0.00009 0.00645 0.01384 0.02029 -3.07830 D41 1.01677 0.00011 0.00632 0.01699 0.02332 1.04009 D42 3.11423 0.00006 0.00643 0.01596 0.02240 3.13663 D43 -1.08533 0.00007 0.00622 0.01512 0.02134 -1.06400 D44 -2.76726 -0.00009 0.01082 0.01836 0.02918 -2.73807 D45 -0.69186 -0.00004 0.01076 0.01910 0.02985 -0.66201 D46 1.43288 -0.00012 0.01140 0.01890 0.03029 1.46318 D47 1.35812 0.00002 0.01109 0.02303 0.03412 1.39224 D48 -2.84966 0.00007 0.01102 0.02376 0.03478 -2.81488 D49 -0.72492 -0.00001 0.01167 0.02356 0.03523 -0.68969 D50 -0.69196 0.00001 0.01045 0.02075 0.03121 -0.66075 D51 1.38344 0.00006 0.01038 0.02149 0.03187 1.41531 D52 -2.77501 -0.00002 0.01103 0.02129 0.03232 -2.74269 D53 1.41676 0.00007 -0.00213 -0.00872 -0.01085 1.40591 D54 -1.72850 0.00007 -0.00195 -0.00861 -0.01056 -1.73906 D55 -2.77773 -0.00007 -0.00282 -0.01498 -0.01780 -2.79553 D56 0.36019 -0.00007 -0.00264 -0.01486 -0.01751 0.34268 D57 -0.71687 -0.00002 -0.00319 -0.01603 -0.01921 -0.73609 D58 2.42105 -0.00002 -0.00301 -0.01592 -0.01892 2.40213 D59 -3.13864 0.00000 0.00023 0.00032 0.00054 -3.13810 D60 0.00712 0.00001 0.00017 0.00059 0.00076 0.00787 D61 0.00644 0.00000 0.00006 0.00021 0.00026 0.00671 D62 -3.13098 0.00001 0.00000 0.00048 0.00048 -3.13050 D63 -3.14147 0.00000 -0.00016 -0.00005 -0.00021 3.14150 D64 -0.00432 0.00001 -0.00016 0.00031 0.00014 -0.00417 D65 -0.00343 0.00001 0.00001 0.00006 0.00007 -0.00336 D66 3.13373 0.00001 0.00000 0.00042 0.00042 3.13415 D67 -0.00474 0.00000 -0.00007 -0.00021 -0.00028 -0.00501 D68 3.14099 0.00001 -0.00014 -0.00004 -0.00017 3.14081 D69 3.13274 -0.00001 -0.00002 -0.00048 -0.00049 3.13225 D70 -0.00472 0.00000 -0.00008 -0.00030 -0.00039 -0.00511 D71 -0.00022 0.00000 0.00002 -0.00006 -0.00005 -0.00026 D72 -3.13869 0.00001 -0.00006 0.00019 0.00012 -3.13857 D73 3.13724 -0.00001 0.00008 -0.00024 -0.00015 3.13709 D74 -0.00123 0.00000 0.00000 0.00001 0.00002 -0.00121 D75 0.00317 0.00000 0.00005 0.00033 0.00037 0.00354 D76 -3.13629 0.00000 0.00003 0.00006 0.00008 -3.13621 D77 -3.14154 -0.00001 0.00012 0.00008 0.00020 -3.14134 D78 0.00219 -0.00001 0.00010 -0.00019 -0.00009 0.00210 D79 -0.00129 -0.00001 -0.00006 -0.00033 -0.00039 -0.00168 D80 -3.13850 -0.00001 -0.00005 -0.00069 -0.00074 -3.13924 D81 3.13817 0.00000 -0.00004 -0.00006 -0.00010 3.13807 D82 0.00096 -0.00001 -0.00003 -0.00041 -0.00045 0.00051 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.174510 0.001800 NO RMS Displacement 0.049959 0.001200 NO Predicted change in Energy=-1.898143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008538 -0.114370 0.121422 2 6 0 1.152351 -0.433719 0.710700 3 6 0 2.065786 0.351704 1.642955 4 1 0 2.614516 1.106383 1.054751 5 6 0 3.173707 -0.618575 2.140685 6 1 0 3.663314 -1.107658 1.288646 7 1 0 3.942144 -0.099929 2.719202 8 1 0 2.761402 -1.412933 2.776256 9 14 0 1.243607 1.212897 3.171419 10 6 0 -0.137504 0.111468 3.851011 11 1 0 -0.600305 0.559791 4.737993 12 1 0 -0.916837 -0.035449 3.095591 13 1 0 0.229035 -0.882816 4.133102 14 6 0 0.560957 2.949672 2.809849 15 1 0 0.501137 3.514268 3.747816 16 1 0 1.203475 3.518616 2.126759 17 1 0 -0.442499 2.923860 2.376208 18 6 0 2.570184 1.451117 4.512170 19 6 0 3.476705 2.526559 4.442276 20 6 0 4.461068 2.718572 5.412790 21 6 0 4.560380 1.835562 6.489878 22 6 0 3.670812 0.764954 6.586858 23 6 0 2.691550 0.578653 5.608715 24 1 0 2.008825 -0.262133 5.708340 25 1 0 3.737558 0.075244 7.424834 26 1 0 5.323901 1.983175 7.249497 27 1 0 5.147339 3.558035 5.331342 28 1 0 3.414487 3.233943 3.617160 29 6 0 -0.686896 1.226213 0.057727 30 1 0 -1.053175 1.419843 -0.958344 31 1 0 -1.564249 1.277819 0.719219 32 1 0 -0.014187 2.043167 0.327854 33 1 0 -0.499054 -0.904407 -0.448173 34 1 0 1.463589 -1.472881 0.584950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340484 0.000000 3 C 2.614404 1.523270 0.000000 4 H 3.040026 2.151327 1.103009 0.000000 5 C 3.802411 2.482923 1.554563 2.113629 0.000000 6 H 3.978886 2.663297 2.192571 2.461029 1.097674 7 H 4.728273 3.453758 2.209752 2.447077 1.092782 8 H 4.050553 2.795430 2.209570 3.054850 1.097703 9 Si 3.554150 2.962230 1.937481 2.524087 2.853417 10 C 3.738645 3.438387 3.128531 4.047534 3.797670 11 H 4.702915 4.503105 4.090306 4.919360 4.730509 12 H 3.110774 3.182430 3.340071 4.235476 4.240805 13 H 4.091518 3.573098 3.331444 4.373062 3.565198 14 C 4.115862 4.025358 3.221116 3.270350 4.472877 15 H 5.155338 5.023420 4.108573 4.185316 5.177440 16 H 4.323071 4.198665 3.317677 2.993176 4.582397 17 H 3.808310 4.073180 3.666761 3.794049 5.067668 18 C 5.327216 4.473704 3.113763 3.474846 3.204966 19 C 6.147455 5.300049 3.815349 3.773009 3.909091 20 C 7.483416 6.556995 5.054809 5.000141 4.847733 21 C 8.076787 7.082598 5.649557 5.818822 5.182773 22 C 7.490840 6.504512 5.214313 5.642387 4.682917 23 C 6.154766 5.233028 4.021236 4.585087 3.700414 24 H 5.941821 5.073401 4.111861 4.888311 3.769902 25 H 8.210299 7.212623 6.025062 6.549994 5.359248 26 H 9.145712 8.123981 6.686578 6.817947 6.123103 27 H 8.198347 7.296872 5.777605 5.542113 5.614230 28 H 5.928616 5.197741 3.744834 3.425260 4.132777 29 C 1.503792 2.562143 3.294689 3.450759 4.758804 30 H 2.147317 3.329527 4.199476 4.195565 5.623670 31 H 2.171586 3.210818 3.858514 4.195717 5.297650 32 H 2.167398 2.764479 2.986105 2.883751 4.531434 33 H 1.090506 2.071636 3.539638 3.999547 4.502562 34 H 2.056106 1.092036 2.193428 2.863206 2.464681 6 7 8 9 10 6 H 0.000000 7 H 1.771935 0.000000 8 H 1.766245 1.766745 0.000000 9 Si 3.845100 3.034818 3.058569 0.000000 10 C 4.743226 4.239010 3.447108 1.892738 0.000000 11 H 5.732087 5.014438 4.363614 2.506135 1.096319 12 H 5.039093 4.873964 3.940670 2.496324 1.095264 13 H 4.464947 4.049593 2.921461 2.519168 1.096598 14 C 5.329222 4.554197 4.886247 1.900823 3.102783 15 H 6.116295 5.095193 5.507271 2.485920 3.463749 16 H 5.306190 4.576589 5.212405 2.531652 4.047212 17 H 5.856076 5.337231 5.406736 2.530356 3.190237 18 C 4.258329 2.739115 3.354511 1.901097 3.092469 19 C 4.815364 3.175540 4.336690 2.885743 4.386886 20 C 5.681990 3.933020 5.187438 4.200340 5.512078 21 C 6.043185 4.283262 5.251669 4.732956 5.657405 22 C 5.619410 3.972455 4.482287 4.213929 4.734466 23 C 4.738245 3.220830 3.463253 2.905034 3.363233 24 H 4.794366 3.563563 3.238492 3.032696 2.862862 25 H 6.249605 4.713333 4.977633 5.060197 5.271587 26 H 6.916830 5.174180 6.173316 5.820039 6.699249 27 H 6.349362 4.653651 6.077144 5.040244 6.480722 28 H 4.932888 3.492771 4.767294 2.999339 4.735100 29 C 5.087872 5.501829 5.123110 3.663618 3.991678 30 H 5.803662 6.386492 6.043415 4.730008 5.067563 31 H 5.774267 6.018180 5.493888 3.728478 3.633744 32 H 4.937087 5.095485 5.063911 3.218268 4.019863 33 H 4.514772 5.513955 4.613688 4.541067 4.432347 34 H 2.338240 3.547290 2.547496 3.735187 3.967469 11 12 13 14 15 11 H 0.000000 12 H 1.775384 0.000000 13 H 1.770541 1.762805 0.000000 14 C 3.282955 3.343123 4.068063 0.000000 15 H 3.304929 3.877698 4.422311 1.096416 0.000000 16 H 4.338987 4.250381 4.934324 1.096877 1.766670 17 H 3.345407 3.082210 4.245988 1.093450 1.766448 18 C 3.301129 4.046713 3.327449 3.029944 3.020229 19 C 4.536258 5.261241 4.718770 3.368298 3.211207 20 C 5.543751 6.471159 5.702430 4.694633 4.368789 21 C 5.597263 6.709826 5.630677 5.547904 5.178263 22 C 4.658629 5.820318 4.536727 5.358170 5.066135 23 C 3.405117 4.439974 3.221383 4.242029 4.108368 24 H 2.902532 3.929038 2.456476 4.562156 4.514198 25 H 5.125520 6.357515 4.905417 6.296921 5.985129 26 H 6.590136 7.763800 6.624461 6.582570 6.153460 27 H 6.509757 7.394994 6.733992 5.269054 4.908834 28 H 4.952364 5.451727 5.230775 2.979127 2.929720 29 C 4.728267 3.297466 4.679275 3.478739 4.501486 30 H 5.778671 4.309391 5.733160 4.375509 5.380562 31 H 4.194675 2.791229 4.420272 3.417941 4.294172 32 H 4.689698 3.577120 4.806292 2.704226 3.758435 33 H 5.389847 3.672587 4.638821 5.156768 6.175062 34 H 5.063515 3.746459 3.802851 5.032286 5.983451 16 17 18 19 20 16 H 0.000000 17 H 1.767820 0.000000 18 C 3.439860 3.975873 0.000000 19 C 3.393136 4.448218 1.408276 0.000000 20 C 4.695741 5.771303 2.448061 1.395613 0.000000 21 C 5.756587 6.567760 2.831962 2.417540 1.396313 22 C 5.793349 6.269750 2.446738 2.782114 2.412378 23 C 4.793931 5.076550 1.406532 2.402371 2.783673 24 H 5.269761 5.221364 2.163601 3.396232 3.871104 25 H 6.807936 7.146755 3.426281 3.869450 3.399849 26 H 6.751143 7.608232 3.919056 3.404098 2.158421 27 H 5.081827 6.354626 3.428100 2.155318 1.087336 28 H 2.681588 4.063552 2.166186 1.088613 2.141313 29 C 3.620706 2.883937 5.522791 6.184719 7.576633 30 H 4.360640 3.708670 6.561726 7.135218 8.525546 31 H 3.829182 2.591020 5.613381 6.389970 7.772375 32 H 2.625968 2.270424 4.953584 5.417422 6.807397 33 H 5.393701 4.757726 6.290765 7.175980 8.489975 34 H 5.230668 5.115966 5.019699 5.909917 7.061246 21 22 23 24 25 21 C 0.000000 22 C 1.395327 0.000000 23 C 2.418428 1.396576 0.000000 24 H 3.394342 2.142172 1.087640 0.000000 25 H 2.156362 1.087363 2.155422 2.459409 0.000000 26 H 1.087095 2.157744 3.405014 4.290257 2.487454 27 H 2.157230 3.399670 3.870988 4.958435 4.301165 28 H 3.394267 3.870492 3.396983 4.309462 4.957835 29 C 8.323328 7.863328 6.530445 6.435178 8.670340 30 H 9.335997 8.926086 7.606368 7.526591 9.748680 31 H 8.433425 7.880233 6.519803 6.326898 8.632532 32 H 7.677259 7.374833 6.111735 6.193272 8.265315 33 H 9.013427 8.346628 7.004664 6.678670 8.994045 34 H 7.443392 6.775148 5.563712 5.292667 7.372356 26 27 28 29 30 26 H 0.000000 27 H 2.488107 0.000000 28 H 4.290006 2.458908 0.000000 29 C 9.403416 8.202847 5.789809 0.000000 30 H 10.409280 9.087265 6.647271 1.097293 0.000000 31 H 9.517807 8.456740 6.083773 1.099992 1.759428 32 H 8.741162 7.346500 4.898295 1.092209 1.767014 33 H 10.074674 9.230273 6.997763 2.197899 2.443248 34 H 8.441713 7.836349 5.929123 3.491084 4.133245 31 32 33 34 31 H 0.000000 32 H 1.772460 0.000000 33 H 2.694356 3.086342 0.000000 34 H 4.092943 3.822632 2.289646 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135522 0.3382885 0.3225587 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.2605532266 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000853 -0.001719 0.001656 Rot= 1.000000 -0.000109 -0.000343 -0.000740 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) = -796.929624468 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 0.003272683 0.002501250 -0.005033164 2 6 -0.006635328 -0.003018468 0.008538363 3 6 0.007863773 -0.003715082 -0.004551116 4 1 -0.004701947 0.004282277 0.001062942 5 6 -0.000111164 -0.000079433 0.000184147 6 1 0.000003875 0.000041919 0.000032064 7 1 0.000070915 0.000065977 0.000028609 8 1 -0.000029584 0.000018333 -0.000003829 9 14 0.000089623 0.000017624 0.000258455 10 6 0.000237350 -0.000197784 0.000051460 11 1 -0.000015991 0.000010174 -0.000050757 12 1 -0.000022218 0.000058447 0.000072091 13 1 -0.000057067 0.000015460 -0.000074100 14 6 0.000110887 0.000307915 -0.000036316 15 1 -0.000008789 -0.000057087 -0.000018821 16 1 -0.000084257 0.000016340 0.000074264 17 1 -0.000123982 -0.000171321 -0.000245910 18 6 0.000088807 -0.000021164 -0.000124156 19 6 -0.000021803 -0.000066652 -0.000007585 20 6 0.000048691 -0.000031499 0.000088327 21 6 0.000036852 0.000054156 -0.000039475 22 6 -0.000079140 -0.000049999 -0.000015131 23 6 -0.000001332 -0.000045995 0.000056786 24 1 0.000004798 0.000010443 -0.000021307 25 1 0.000027372 0.000015163 0.000008849 26 1 -0.000004450 0.000009281 -0.000003017 27 1 0.000002970 0.000008941 0.000001733 28 1 0.000019405 0.000006526 -0.000003218 29 6 -0.000051711 -0.000051082 -0.000097280 30 1 0.000060344 -0.000028397 -0.000053456 31 1 0.000070226 -0.000055526 -0.000181473 32 1 -0.000017930 0.000100076 0.000211398 33 1 -0.000013929 0.000009530 0.000015670 34 1 -0.000027949 0.000039659 -0.000125046 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538363 RMS 0.001734770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061136 RMS 0.000614835 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 3 4 5 DE= -1.92D-05 DEPred=-1.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.1264D+00 5.6989D-01 Trust test= 1.01D+00 RLast= 1.90D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00046 0.00085 0.00121 0.00235 0.00263 Eigenvalues --- 0.00305 0.00871 0.01314 0.01819 0.02001 Eigenvalues --- 0.02064 0.02140 0.02178 0.02283 0.02397 Eigenvalues --- 0.02406 0.02510 0.02708 0.02904 0.03163 Eigenvalues --- 0.03257 0.03675 0.04110 0.04289 0.04593 Eigenvalues --- 0.05071 0.05240 0.05361 0.05407 0.05583 Eigenvalues --- 0.06799 0.06972 0.08477 0.09357 0.11915 Eigenvalues --- 0.12092 0.12794 0.13165 0.13449 0.13547 Eigenvalues --- 0.13915 0.14338 0.14427 0.14629 0.15050 Eigenvalues --- 0.15224 0.15645 0.15929 0.15978 0.16034 Eigenvalues --- 0.16171 0.16337 0.16442 0.16692 0.16946 Eigenvalues --- 0.17243 0.18647 0.19532 0.19987 0.20260 Eigenvalues --- 0.21840 0.21929 0.22231 0.23478 0.27490 Eigenvalues --- 0.31016 0.32576 0.33569 0.33677 0.33817 Eigenvalues --- 0.33869 0.33992 0.34039 0.34055 0.34166 Eigenvalues --- 0.34246 0.34413 0.34588 0.34676 0.34744 Eigenvalues --- 0.34838 0.35062 0.35130 0.35132 0.35159 Eigenvalues --- 0.35165 0.35305 0.35508 0.41529 0.41678 Eigenvalues --- 0.45519 0.45766 0.46367 0.46828 0.60613 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.62676872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25054 0.07491 -1.07584 0.75038 Iteration 1 RMS(Cart)= 0.03094331 RMS(Int)= 0.00078608 Iteration 2 RMS(Cart)= 0.00083258 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000730 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 2.53315 -0.00003 -0.00007 0.00019 0.00012 2.53326 R2 2.84176 -0.00006 -0.00057 -0.00056 -0.00113 2.84063 R3 2.06076 -0.00001 0.00000 0.00014 0.00014 2.06090 R4 2.87856 0.00026 0.00026 0.00017 0.00043 2.87899 R5 2.06365 -0.00003 -0.00006 -0.00003 -0.00008 2.06356 R6 2.08439 0.00002 0.00000 -0.00010 -0.00010 2.08428 R7 2.93770 0.00000 -0.00018 0.00054 0.00036 2.93805 R8 3.66131 -0.00017 0.00082 -0.00079 0.00003 3.66134 R9 2.07430 -0.00004 0.00003 -0.00002 0.00001 2.07431 R10 2.06506 0.00010 0.00025 -0.00008 0.00017 2.06522 R11 2.07436 0.00000 -0.00017 0.00014 -0.00004 2.07432 R12 3.57676 -0.00004 0.00070 -0.00069 0.00000 3.57676 R13 3.59204 0.00017 -0.00051 -0.00004 -0.00055 3.59149 R14 3.59255 0.00003 0.00034 -0.00001 0.00033 3.59288 R15 2.07174 -0.00003 -0.00017 0.00006 -0.00012 2.07163 R16 2.06975 -0.00004 -0.00029 0.00043 0.00014 2.06989 R17 2.07227 -0.00005 -0.00021 0.00000 -0.00022 2.07205 R18 2.07193 -0.00005 0.00002 0.00007 0.00009 2.07201 R19 2.07280 -0.00009 -0.00016 -0.00017 -0.00033 2.07247 R20 2.06632 0.00022 0.00036 0.00001 0.00037 2.06670 R21 2.66126 -0.00001 -0.00007 0.00028 0.00021 2.66147 R22 2.65796 0.00005 0.00030 -0.00028 0.00002 2.65798 R23 2.63733 0.00006 0.00020 -0.00036 -0.00017 2.63716 R24 2.05718 0.00001 -0.00009 0.00022 0.00013 2.05731 R25 2.63865 -0.00006 -0.00018 0.00029 0.00011 2.63876 R26 2.05477 0.00001 0.00003 -0.00002 0.00001 2.05477 R27 2.63679 0.00004 0.00007 -0.00022 -0.00015 2.63663 R28 2.05431 0.00000 -0.00001 0.00000 0.00000 2.05431 R29 2.63915 -0.00001 -0.00017 0.00035 0.00019 2.63933 R30 2.05482 0.00000 -0.00001 0.00000 -0.00001 2.05481 R31 2.05534 -0.00001 -0.00009 -0.00005 -0.00014 2.05520 R32 2.07358 0.00002 0.00059 0.00011 0.00070 2.07429 R33 2.07868 -0.00017 -0.00077 -0.00021 -0.00098 2.07771 R34 2.06398 0.00012 0.00009 -0.00005 0.00003 2.06401 A1 2.24166 0.00019 0.00243 0.00039 0.00282 2.24448 A2 2.03372 -0.00010 -0.00110 -0.00042 -0.00152 2.03220 A3 2.00513 -0.00010 -0.00175 -0.00008 -0.00183 2.00331 A4 2.29898 0.00004 0.00124 0.00133 0.00257 2.30155 A5 2.00744 0.00013 -0.00074 -0.00061 -0.00135 2.00609 A6 1.97167 0.00005 0.00015 -0.00063 -0.00049 1.97117 A7 1.90153 -0.00002 -0.00136 0.00157 0.00020 1.90173 A8 1.87706 0.00090 0.00020 -0.00052 -0.00031 1.87674 A9 2.04601 -0.00043 0.00145 0.00050 0.00194 2.04795 A10 1.81649 0.00184 0.00112 0.00057 0.00169 1.81818 A11 1.90465 -0.00146 -0.00204 0.00346 0.00142 1.90606 A12 1.90422 -0.00050 0.00065 -0.00564 -0.00499 1.89923 A13 1.92566 0.00001 -0.00025 0.00065 0.00040 1.92606 A14 1.95458 -0.00002 0.00021 -0.00013 0.00008 1.95466 A15 1.94911 -0.00004 0.00033 -0.00057 -0.00024 1.94887 A16 1.88467 -0.00001 -0.00029 -0.00060 -0.00088 1.88379 A17 1.86977 0.00003 0.00032 0.00003 0.00034 1.87011 A18 1.87660 0.00003 -0.00034 0.00062 0.00028 1.87688 A19 1.91160 -0.00002 0.00212 -0.00409 -0.00199 1.90960 A20 1.99157 -0.00010 -0.00585 0.00989 0.00404 1.99562 A21 1.89226 -0.00004 0.00293 -0.00331 -0.00041 1.89185 A22 1.91553 0.00003 0.00247 -0.00351 -0.00107 1.91446 A23 1.90590 -0.00007 -0.00418 0.00407 -0.00009 1.90582 A24 1.84446 0.00019 0.00247 -0.00297 -0.00053 1.84393 A25 1.93966 -0.00002 -0.00141 0.00163 0.00022 1.93988 A26 1.92797 0.00001 0.00251 -0.00248 0.00003 1.92800 A27 1.95637 0.00005 -0.00050 0.00138 0.00088 1.95726 A28 1.88862 -0.00005 -0.00090 -0.00083 -0.00173 1.88689 A29 1.87943 0.00002 0.00054 0.00044 0.00098 1.88041 A30 1.86882 -0.00003 -0.00027 -0.00021 -0.00049 1.86834 A31 1.90432 0.00000 0.00307 -0.00514 -0.00207 1.90224 A32 1.96278 0.00014 -0.00284 0.00249 -0.00036 1.96241 A33 1.96432 -0.00025 0.00130 0.00088 0.00218 1.96650 A34 1.87299 -0.00002 0.00018 -0.00032 -0.00014 1.87285 A35 1.87691 0.00014 0.00064 0.00043 0.00108 1.87799 A36 1.87846 0.00001 -0.00231 0.00161 -0.00070 1.87776 A37 2.10583 0.00013 0.00350 -0.00279 0.00071 2.10654 A38 2.13212 -0.00010 -0.00307 0.00251 -0.00056 2.13155 A39 2.04524 -0.00002 -0.00044 0.00029 -0.00015 2.04509 A40 2.12302 0.00001 0.00008 0.00002 0.00010 2.12311 A41 2.09100 0.00001 0.00060 -0.00040 0.00020 2.09120 A42 2.06916 -0.00002 -0.00068 0.00038 -0.00029 2.06887 A43 2.09391 0.00000 0.00023 -0.00020 0.00002 2.09394 A44 2.09358 0.00000 -0.00012 0.00020 0.00008 2.09366 A45 2.09569 0.00000 -0.00011 0.00001 -0.00010 2.09559 A46 2.08689 0.00000 -0.00020 0.00016 -0.00004 2.08686 A47 2.09797 -0.00001 0.00007 -0.00014 -0.00007 2.09790 A48 2.09832 0.00001 0.00013 -0.00002 0.00011 2.09843 A49 2.09521 0.00000 -0.00005 0.00009 0.00004 2.09525 A50 2.09568 -0.00003 -0.00002 -0.00018 -0.00020 2.09548 A51 2.09230 0.00003 0.00007 0.00009 0.00016 2.09245 A52 2.12208 0.00001 0.00038 -0.00035 0.00003 2.12211 A53 2.09065 -0.00002 -0.00018 0.00026 0.00007 2.09073 A54 2.07044 0.00002 -0.00019 0.00009 -0.00010 2.07034 A55 1.92528 -0.00009 -0.00017 -0.00039 -0.00056 1.92472 A56 1.95643 -0.00004 -0.00156 0.00014 -0.00141 1.95502 A57 1.95896 0.00010 0.00199 -0.00028 0.00171 1.96067 A58 1.85702 0.00002 0.00012 -0.00008 0.00005 1.85707 A59 1.87824 0.00006 -0.00021 0.00029 0.00008 1.87832 A60 1.88329 -0.00005 -0.00024 0.00035 0.00011 1.88340 D1 0.16224 -0.00132 -0.00039 0.00098 0.00058 0.16283 D2 -3.09713 0.00133 0.00721 0.00189 0.00910 -3.08803 D3 -3.06262 -0.00141 -0.00644 -0.00084 -0.00728 -3.06989 D4 -0.03881 0.00124 0.00116 0.00008 0.00124 -0.03757 D5 2.36192 -0.00011 -0.05721 -0.01413 -0.07134 2.29058 D6 -1.85532 -0.00018 -0.05816 -0.01439 -0.07255 -1.92787 D7 0.26757 -0.00019 -0.05815 -0.01404 -0.07220 0.19537 D8 -0.69754 -0.00002 -0.05128 -0.01232 -0.06360 -0.76114 D9 1.36840 -0.00009 -0.05222 -0.01259 -0.06481 1.30359 D10 -2.79189 -0.00010 -0.05222 -0.01224 -0.06445 -2.85635 D11 -1.30899 0.00506 0.00000 0.00000 0.00000 -1.30900 D12 3.01545 0.00248 -0.00076 -0.00115 -0.00191 3.01354 D13 0.86381 0.00272 -0.00284 0.00645 0.00361 0.86742 D14 1.94852 0.00245 -0.00745 -0.00089 -0.00834 1.94018 D15 -0.01023 -0.00013 -0.00820 -0.00205 -0.01025 -0.02047 D16 -2.16187 0.00011 -0.01028 0.00555 -0.00473 -2.16659 D17 0.91938 0.00051 -0.00283 -0.00206 -0.00489 0.91449 D18 3.01924 0.00049 -0.00323 -0.00245 -0.00568 3.01356 D19 -1.15811 0.00049 -0.00328 -0.00215 -0.00543 -1.16354 D20 -1.09638 -0.00072 -0.00190 -0.00388 -0.00578 -1.10216 D21 1.00348 -0.00074 -0.00230 -0.00427 -0.00657 0.99691 D22 3.10932 -0.00074 -0.00235 -0.00397 -0.00632 3.10300 D23 -3.12764 0.00025 -0.00043 -0.00559 -0.00602 -3.13366 D24 -1.02779 0.00023 -0.00082 -0.00599 -0.00681 -1.03460 D25 1.07805 0.00023 -0.00087 -0.00569 -0.00656 1.07150 D26 0.64281 0.00077 -0.02723 0.03183 0.00461 0.64742 D27 -1.51219 0.00081 -0.02781 0.03246 0.00464 -1.50755 D28 2.72097 0.00066 -0.02927 0.03242 0.00312 2.72409 D29 2.81404 -0.00084 -0.02973 0.03733 0.00762 2.82167 D30 0.65905 -0.00081 -0.03031 0.03796 0.00765 0.66669 D31 -1.39098 -0.00096 -0.03177 0.03792 0.00613 -1.38485 D32 -1.49491 0.00030 -0.02914 0.03685 0.00774 -1.48717 D33 2.63327 0.00033 -0.02972 0.03748 0.00776 2.64104 D34 0.58325 0.00018 -0.03118 0.03744 0.00624 0.58949 D35 3.10981 0.00002 -0.01954 -0.00379 -0.02331 3.08650 D36 -1.07684 -0.00004 -0.01993 -0.00540 -0.02532 -1.10216 D37 1.00572 -0.00003 -0.01891 -0.00644 -0.02533 0.98039 D38 -0.97422 -0.00009 -0.02376 0.00346 -0.02031 -0.99453 D39 1.12232 -0.00015 -0.02416 0.00185 -0.02232 1.10000 D40 -3.07830 -0.00014 -0.02314 0.00081 -0.02233 -3.10063 D41 1.04009 0.00011 -0.02182 0.00023 -0.02159 1.01850 D42 3.13663 0.00005 -0.02221 -0.00138 -0.02360 3.11303 D43 -1.06400 0.00007 -0.02119 -0.00242 -0.02361 -1.08761 D44 -2.73807 -0.00009 -0.04809 -0.00837 -0.05646 -2.79453 D45 -0.66201 -0.00003 -0.04762 -0.01063 -0.05824 -0.72025 D46 1.46318 -0.00011 -0.05180 -0.00601 -0.05780 1.40538 D47 1.39224 -0.00002 -0.04849 -0.00745 -0.05594 1.33630 D48 -2.81488 0.00003 -0.04802 -0.00971 -0.05772 -2.87260 D49 -0.68969 -0.00005 -0.05220 -0.00509 -0.05728 -0.74697 D50 -0.66075 -0.00007 -0.04618 -0.00882 -0.05501 -0.71576 D51 1.41531 -0.00001 -0.04571 -0.01108 -0.05679 1.35852 D52 -2.74269 -0.00009 -0.04989 -0.00646 -0.05635 -2.79903 D53 1.40591 0.00000 0.00632 -0.03311 -0.02680 1.37911 D54 -1.73906 0.00000 0.00576 -0.03286 -0.02711 -1.76617 D55 -2.79553 -0.00008 0.00814 -0.03764 -0.02950 -2.82503 D56 0.34268 -0.00008 0.00757 -0.03739 -0.02980 0.31288 D57 -0.73609 0.00003 0.01025 -0.04133 -0.03108 -0.76716 D58 2.40213 0.00003 0.00969 -0.04107 -0.03138 2.37074 D59 -3.13810 0.00000 -0.00081 -0.00023 -0.00103 -3.13914 D60 0.00787 0.00000 -0.00057 -0.00102 -0.00158 0.00630 D61 0.00671 -0.00001 -0.00027 -0.00047 -0.00074 0.00597 D62 -3.13050 -0.00001 -0.00002 -0.00126 -0.00128 -3.13179 D63 3.14150 0.00000 0.00052 0.00026 0.00078 -3.14090 D64 -0.00417 0.00000 0.00061 0.00035 0.00096 -0.00321 D65 -0.00336 0.00001 -0.00001 0.00050 0.00049 -0.00287 D66 3.13415 0.00001 0.00008 0.00059 0.00067 3.13482 D67 -0.00501 0.00000 0.00032 0.00018 0.00050 -0.00451 D68 3.14081 0.00000 0.00053 -0.00029 0.00024 3.14105 D69 3.13225 0.00000 0.00008 0.00096 0.00104 3.13329 D70 -0.00511 0.00000 0.00029 0.00049 0.00078 -0.00433 D71 -0.00026 0.00000 -0.00008 0.00010 0.00002 -0.00024 D72 -3.13857 0.00000 0.00019 -0.00033 -0.00014 -3.13870 D73 3.13709 0.00000 -0.00029 0.00057 0.00028 3.13737 D74 -0.00121 0.00000 -0.00002 0.00015 0.00013 -0.00109 D75 0.00354 0.00000 -0.00020 -0.00007 -0.00027 0.00327 D76 -3.13621 0.00000 -0.00015 -0.00033 -0.00047 -3.13668 D77 -3.14134 0.00000 -0.00047 0.00036 -0.00011 -3.14145 D78 0.00210 0.00000 -0.00042 0.00010 -0.00032 0.00178 D79 -0.00168 -0.00001 0.00024 -0.00024 0.00001 -0.00167 D80 -3.13924 0.00000 0.00015 -0.00032 -0.00017 -3.13941 D81 3.13807 0.00000 0.00020 0.00001 0.00021 3.13828 D82 0.00051 0.00000 0.00010 -0.00007 0.00003 0.00054 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.131911 0.001800 NO RMS Displacement 0.030951 0.001200 NO Predicted change in Energy=-5.000299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008761 -0.110647 0.115446 2 6 0 1.151357 -0.427560 0.707691 3 6 0 2.063252 0.356791 1.642724 4 1 0 2.612911 1.112432 1.056728 5 6 0 3.168818 -0.615223 2.142892 6 1 0 3.656883 -1.108469 1.292362 7 1 0 3.939524 -0.096916 2.718856 8 1 0 2.754434 -1.406067 2.781452 9 14 0 1.242694 1.211857 3.175510 10 6 0 -0.129583 0.100128 3.856226 11 1 0 -0.576695 0.531688 4.759347 12 1 0 -0.922707 -0.028715 3.111831 13 1 0 0.237863 -0.901041 4.111016 14 6 0 0.547814 2.945985 2.826269 15 1 0 0.436199 3.483452 3.775427 16 1 0 1.212130 3.542723 2.189602 17 1 0 -0.433754 2.917712 2.344822 18 6 0 2.573272 1.452145 4.512167 19 6 0 3.496562 2.512109 4.425172 20 6 0 4.482913 2.705254 5.393313 21 6 0 4.568019 1.838820 6.485058 22 6 0 3.662301 0.783623 6.598836 23 6 0 2.680809 0.596107 5.623022 24 1 0 1.985562 -0.232562 5.735894 25 1 0 3.718368 0.106828 7.448046 26 1 0 5.333221 1.987445 7.242784 27 1 0 5.182092 3.532589 5.298598 28 1 0 3.446585 3.206190 3.587924 29 6 0 -0.692440 1.226346 0.047402 30 1 0 -0.991964 1.448362 -0.985005 31 1 0 -1.612149 1.250043 0.649415 32 1 0 -0.047727 2.040028 0.386852 33 1 0 -0.491349 -0.900703 -0.460995 34 1 0 1.468130 -1.464108 0.574776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340545 0.000000 3 C 2.616164 1.523498 0.000000 4 H 3.042218 2.151637 1.102955 0.000000 5 C 3.802911 2.482975 1.554751 2.115083 0.000000 6 H 3.977150 2.661416 2.193034 2.465320 1.097680 7 H 4.729363 3.453691 2.210046 2.446446 1.092870 8 H 4.052276 2.797824 2.209548 3.055739 1.097683 9 Si 3.560779 2.964146 1.937495 2.525197 2.848591 10 C 3.748661 3.439845 3.126339 4.047619 3.785061 11 H 4.722389 4.508019 4.088184 4.921406 4.710637 12 H 3.133741 3.200110 3.350051 4.245734 4.245398 13 H 4.080456 3.555457 3.317627 4.361605 3.541990 14 C 4.123268 4.029075 3.225098 3.279911 4.474245 15 H 5.148883 5.021799 4.119676 4.213209 5.189558 16 H 4.374906 4.238266 3.342701 3.025211 4.595576 17 H 3.784401 4.047668 3.645038 3.768340 5.049844 18 C 5.332950 4.475396 3.113458 3.472324 3.200335 19 C 6.143278 5.287845 3.800235 3.753179 3.885412 20 C 7.480662 6.547430 5.043506 4.983970 4.828835 21 C 8.082035 7.084350 5.649642 5.815226 5.180202 22 C 7.504049 6.517468 5.225149 5.650160 4.696354 23 C 6.169820 5.248580 4.035024 4.595894 3.717092 24 H 5.965033 5.100662 4.136111 4.908888 3.802130 25 H 8.228354 7.232393 6.041825 6.563706 5.382195 26 H 9.150830 8.125741 6.686732 6.814178 6.121063 27 H 8.190432 7.280524 5.760058 5.518272 5.587137 28 H 5.915989 5.173775 3.717054 3.389069 4.094932 29 C 1.503195 2.563391 3.300760 3.457897 4.763587 30 H 2.146669 3.313326 4.175025 4.156518 5.599484 31 H 2.169667 3.233375 3.910644 4.246878 5.344842 32 H 2.168082 2.762196 2.977707 2.896232 4.525504 33 H 1.090580 2.070791 3.540186 3.999078 4.500949 34 H 2.055249 1.091991 2.193253 2.860308 2.464129 6 7 8 9 10 6 H 0.000000 7 H 1.771443 0.000000 8 H 1.766457 1.766984 0.000000 9 Si 3.841675 3.032212 3.048633 0.000000 10 C 4.729845 4.229665 3.426560 1.892739 0.000000 11 H 5.712555 4.995496 4.331671 2.506261 1.096257 12 H 5.044698 4.878562 3.940509 2.496405 1.095340 13 H 4.435936 4.035717 2.890660 2.519761 1.096483 14 C 5.334583 4.557903 4.879707 1.900534 3.101384 15 H 6.133853 5.119439 5.501781 2.484044 3.431256 16 H 5.330614 4.578838 5.217232 2.530985 4.053306 17 H 5.835333 5.324795 5.389829 2.531889 3.211797 18 C 4.254186 2.735360 3.346276 1.901269 3.092513 19 C 4.790489 3.148769 4.313314 2.886560 4.392071 20 C 5.660796 3.911541 5.168406 4.200940 5.515836 21 C 6.039931 4.280929 5.247387 4.733283 5.656967 22 C 5.633712 3.988289 4.493483 4.213910 4.729425 23 C 4.755304 3.240189 3.476872 2.904761 3.356467 24 H 4.827578 3.597067 3.270628 3.032122 2.849153 25 H 6.274805 4.738741 4.999512 5.060100 5.263834 26 H 6.913921 5.172318 6.170052 5.820365 6.698729 27 H 6.317881 4.623025 6.051436 5.041047 6.486611 28 H 4.891841 3.450910 4.733116 3.000764 4.744322 29 C 5.090962 5.508427 5.126945 3.678317 4.011522 30 H 5.773695 6.358148 6.030710 4.728586 5.098917 31 H 5.808499 6.076015 5.537829 3.812184 3.715365 32 H 4.945413 5.089493 5.045967 3.182400 3.975735 33 H 4.508354 5.512727 4.615622 4.549065 4.446452 34 H 2.330676 3.545995 2.554871 3.738373 3.970823 11 12 13 14 15 11 H 0.000000 12 H 1.774285 0.000000 13 H 1.771031 1.762455 0.000000 14 C 3.290919 3.330589 4.067709 0.000000 15 H 3.272150 3.823912 4.401788 1.096462 0.000000 16 H 4.343940 4.261831 4.938427 1.096702 1.766471 17 H 3.397569 3.083636 4.260679 1.093648 1.767345 18 C 3.290993 4.046697 3.339542 3.029239 3.039091 19 C 4.541494 5.264085 4.729419 3.382285 3.275896 20 C 5.543098 6.473057 5.715776 4.704537 4.427080 21 C 5.581644 6.709279 5.647403 5.547486 5.207576 22 C 4.627772 5.817336 4.555669 5.348654 5.066404 23 C 3.370670 4.436419 3.239691 4.230062 4.097394 24 H 2.846556 3.922409 2.478214 4.542708 4.478026 25 H 5.084995 6.353008 4.926001 6.282838 5.971797 26 H 6.573719 7.763137 6.641836 6.582136 6.183965 27 H 6.516121 7.398203 6.746320 5.285172 4.984572 28 H 4.971114 5.457287 5.238212 3.008437 3.028936 29 C 4.764281 3.319476 4.680192 3.495353 4.501836 30 H 5.831837 4.355527 5.744702 4.374884 5.370564 31 H 4.298807 2.859028 4.475755 3.504334 4.353826 32 H 4.655493 3.531402 4.754035 2.669492 3.714849 33 H 5.413964 3.702907 4.629799 5.165557 6.166720 34 H 5.067064 3.770026 3.786237 5.036380 5.982257 16 17 18 19 20 16 H 0.000000 17 H 1.767389 0.000000 18 C 3.408450 3.985909 0.000000 19 C 3.358357 4.465394 1.408388 0.000000 20 C 4.654368 5.788959 2.448148 1.395525 0.000000 21 C 5.711061 6.582043 2.832107 2.417534 1.396374 22 C 5.749549 6.279223 2.446854 2.782077 2.412335 23 C 4.756883 5.083006 1.406543 2.402366 2.783675 24 H 5.237095 5.222709 2.163597 3.396224 3.871032 25 H 6.762976 7.154305 3.426443 3.869412 3.399747 26 H 6.703501 7.623216 3.919200 3.404046 2.158429 27 H 5.042476 6.374997 3.428216 2.155288 1.087339 28 H 2.657320 4.084795 2.166465 1.088682 2.141107 29 C 3.685377 2.864573 5.536242 6.194012 7.586185 30 H 4.395738 3.682165 6.552085 7.109742 8.499235 31 H 3.950330 2.654080 5.699074 6.476734 7.859516 32 H 2.663689 2.180137 4.922750 5.393781 6.784827 33 H 5.447159 4.738800 6.297629 7.171147 8.486408 34 H 5.267025 5.094171 5.022839 5.894946 7.049170 21 22 23 24 25 21 C 0.000000 22 C 1.395246 0.000000 23 C 2.418471 1.396675 0.000000 24 H 3.394253 2.142138 1.087567 0.000000 25 H 2.156166 1.087361 2.155606 2.459526 0.000000 26 H 1.087093 2.157737 3.405104 4.290217 2.487288 27 H 2.157227 3.399588 3.870994 4.958367 4.300983 28 H 3.394215 3.870524 3.397141 4.309684 4.957868 29 C 8.336124 7.879153 6.547026 6.454382 8.687812 30 H 9.320285 8.922932 7.607997 7.540667 9.752092 31 H 8.520321 7.964483 6.602567 6.404210 8.714513 32 H 7.650733 7.343814 6.078429 6.157206 8.232934 33 H 9.019415 8.362475 7.022698 6.706932 9.016084 34 H 7.446481 6.793819 5.585684 5.331190 7.400896 26 27 28 29 30 26 H 0.000000 27 H 2.488005 0.000000 28 H 4.289840 2.458643 0.000000 29 C 9.416017 8.209990 5.795395 0.000000 30 H 10.392068 9.052439 6.610776 1.097666 0.000000 31 H 9.604917 8.543222 6.168642 1.099476 1.759344 32 H 8.715570 7.328301 4.880268 1.092227 1.767383 33 H 10.080437 9.220354 6.983383 2.196188 2.458313 34 H 8.444789 7.815050 5.899579 3.490663 4.119158 31 32 33 34 31 H 0.000000 32 H 1.772127 0.000000 33 H 2.667379 3.092498 0.000000 34 H 4.106130 3.822578 2.286877 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2141825 0.3373822 0.3224570 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.9863104378 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.004728 -0.000825 0.003904 Rot= 1.000000 0.000335 -0.000361 0.000306 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) = -796.929656710 A.U. after 11 cycles NFock= 11 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 0.003480397 0.002535592 -0.005186019 2 6 -0.006447398 -0.002824130 0.008180885 3 6 0.007684356 -0.003592879 -0.004200140 4 1 -0.004612786 0.004140655 0.001052239 5 6 0.000066048 0.000000176 0.000023042 6 1 -0.000036888 0.000015616 0.000004957 7 1 -0.000026314 0.000030255 0.000042972 8 1 -0.000004567 -0.000020716 -0.000022545 9 14 -0.000056612 -0.000114418 0.000241588 10 6 0.000007211 -0.000094610 -0.000038800 11 1 -0.000011026 -0.000000268 0.000031282 12 1 0.000037232 0.000073296 0.000007127 13 1 0.000054398 0.000009946 0.000005851 14 6 -0.000102954 0.000129486 -0.000046625 15 1 0.000028300 0.000004077 -0.000008354 16 1 0.000046892 0.000003542 -0.000015487 17 1 0.000002836 -0.000045018 0.000279644 18 6 0.000138691 0.000044732 -0.000137141 19 6 -0.000087029 -0.000039195 -0.000059468 20 6 0.000066508 -0.000042798 0.000109216 21 6 0.000033013 0.000076560 -0.000061904 22 6 -0.000075958 -0.000038027 -0.000018565 23 6 -0.000004147 -0.000002278 0.000059477 24 1 -0.000042252 -0.000006137 -0.000053979 25 1 0.000007047 -0.000002581 -0.000001334 26 1 -0.000002387 0.000002082 -0.000002875 27 1 -0.000001602 0.000009328 -0.000007539 28 1 0.000015853 0.000006822 0.000019475 29 6 0.000398916 0.000229690 0.000093289 30 1 -0.000011584 -0.000094517 -0.000038948 31 1 -0.000221255 -0.000055796 -0.000018514 32 1 -0.000112344 -0.000311313 -0.000351932 33 1 -0.000126679 0.000004266 0.000033539 34 1 -0.000083915 -0.000031441 0.000085586 ------------------------------------------------------------------- Cartesian Forces: Max 0.008180885 RMS 0.001691693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005013297 RMS 0.000623888 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 3 4 5 6 DE= -3.22D-05 DEPred=-5.00D-07 R= 6.45D+01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.1264D+00 7.8341D-01 Trust test= 6.45D+01 RLast= 2.61D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00087 0.00111 0.00177 0.00249 Eigenvalues --- 0.00308 0.01048 0.01314 0.01907 0.02001 Eigenvalues --- 0.02065 0.02140 0.02178 0.02283 0.02397 Eigenvalues --- 0.02407 0.02511 0.02654 0.02881 0.03132 Eigenvalues --- 0.03321 0.03773 0.04226 0.04283 0.04601 Eigenvalues --- 0.05104 0.05263 0.05358 0.05439 0.05547 Eigenvalues --- 0.06772 0.07073 0.08472 0.09919 0.11909 Eigenvalues --- 0.12185 0.12746 0.13161 0.13443 0.13601 Eigenvalues --- 0.13924 0.14373 0.14543 0.14577 0.15054 Eigenvalues --- 0.15201 0.15643 0.15950 0.15969 0.16048 Eigenvalues --- 0.16169 0.16339 0.16520 0.16691 0.16949 Eigenvalues --- 0.17256 0.18640 0.19549 0.20011 0.20099 Eigenvalues --- 0.21830 0.21902 0.22108 0.23454 0.27520 Eigenvalues --- 0.31053 0.32608 0.33577 0.33749 0.33811 Eigenvalues --- 0.33871 0.33993 0.34035 0.34055 0.34153 Eigenvalues --- 0.34207 0.34402 0.34578 0.34700 0.34722 Eigenvalues --- 0.34838 0.35007 0.35127 0.35130 0.35158 Eigenvalues --- 0.35165 0.35302 0.35511 0.41527 0.41684 Eigenvalues --- 0.45532 0.45776 0.46721 0.57201 0.66093 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.20648819D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81437 1.52493 -0.95409 -1.06228 0.67707 Iteration 1 RMS(Cart)= 0.09771735 RMS(Int)= 0.00135912 Iteration 2 RMS(Cart)= 0.00277640 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00001759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001759 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 2.53326 0.00001 0.00004 0.00015 0.00019 2.53345 R2 2.84063 -0.00022 0.00038 -0.00113 -0.00075 2.83988 R3 2.06090 0.00004 -0.00022 0.00028 0.00006 2.06096 R4 2.87899 0.00044 -0.00024 0.00057 0.00033 2.87932 R5 2.06356 0.00000 -0.00004 -0.00009 -0.00013 2.06343 R6 2.08428 -0.00002 0.00013 -0.00026 -0.00014 2.08415 R7 2.93805 0.00000 0.00029 0.00073 0.00102 2.93907 R8 3.66134 0.00021 -0.00121 -0.00150 -0.00272 3.65862 R9 2.07431 -0.00003 -0.00001 -0.00006 -0.00006 2.07425 R10 2.06522 0.00002 0.00018 -0.00011 0.00007 2.06529 R11 2.07432 0.00000 0.00012 0.00025 0.00036 2.07468 R12 3.57676 -0.00005 0.00060 -0.00106 -0.00046 3.57630 R13 3.59149 0.00005 -0.00070 0.00022 -0.00048 3.59101 R14 3.59288 -0.00008 0.00038 -0.00008 0.00029 3.59317 R15 2.07163 0.00003 -0.00027 0.00008 -0.00018 2.07144 R16 2.06989 -0.00004 0.00008 0.00072 0.00080 2.07069 R17 2.07205 0.00001 0.00003 -0.00006 -0.00003 2.07202 R18 2.07201 -0.00001 -0.00006 0.00002 -0.00003 2.07198 R19 2.07247 0.00004 -0.00010 -0.00026 -0.00036 2.07211 R20 2.06670 -0.00012 0.00017 -0.00016 0.00000 2.06670 R21 2.66147 -0.00004 -0.00001 0.00023 0.00021 2.66168 R22 2.65798 -0.00003 -0.00004 -0.00033 -0.00037 2.65761 R23 2.63716 0.00007 0.00014 -0.00035 -0.00021 2.63695 R24 2.05731 -0.00001 0.00006 0.00036 0.00043 2.05774 R25 2.63876 -0.00006 -0.00002 0.00030 0.00028 2.63904 R26 2.05477 0.00001 0.00004 -0.00002 0.00002 2.05479 R27 2.63663 0.00007 -0.00001 -0.00020 -0.00020 2.63643 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63933 -0.00004 -0.00012 0.00040 0.00028 2.63961 R30 2.05481 0.00000 -0.00001 0.00000 0.00000 2.05481 R31 2.05520 0.00003 -0.00021 -0.00005 -0.00026 2.05495 R32 2.07429 0.00002 0.00024 0.00024 0.00048 2.07476 R33 2.07771 0.00017 -0.00072 -0.00004 -0.00075 2.07695 R34 2.06401 -0.00041 0.00076 -0.00066 0.00010 2.06410 A1 2.24448 0.00049 0.00052 0.00092 0.00141 2.24589 A2 2.03220 -0.00014 -0.00103 -0.00027 -0.00133 2.03087 A3 2.00331 -0.00035 -0.00014 -0.00071 -0.00089 2.00242 A4 2.30155 0.00080 0.00035 0.00130 0.00165 2.30320 A5 2.00609 -0.00017 -0.00047 -0.00093 -0.00141 2.00468 A6 1.97117 -0.00043 0.00050 -0.00069 -0.00020 1.97098 A7 1.90173 -0.00009 0.00035 0.00250 0.00282 1.90455 A8 1.87674 0.00054 0.00023 -0.00126 -0.00109 1.87566 A9 2.04795 0.00009 -0.00045 0.00062 0.00008 2.04804 A10 1.81818 0.00182 0.00252 -0.00164 0.00093 1.81911 A11 1.90606 -0.00142 0.00150 0.00812 0.00962 1.91569 A12 1.89923 -0.00068 -0.00379 -0.00889 -0.01268 1.88655 A13 1.92606 -0.00003 -0.00036 0.00096 0.00061 1.92666 A14 1.95466 -0.00004 0.00004 -0.00015 -0.00012 1.95454 A15 1.94887 0.00001 0.00039 -0.00086 -0.00047 1.94840 A16 1.88379 0.00005 -0.00021 -0.00080 -0.00102 1.88277 A17 1.87011 0.00000 -0.00060 -0.00013 -0.00073 1.86938 A18 1.87688 0.00001 0.00071 0.00098 0.00170 1.87858 A19 1.90960 -0.00006 -0.00477 -0.00810 -0.01285 1.89675 A20 1.99562 0.00033 0.00269 0.01507 0.01774 2.01336 A21 1.89185 -0.00021 0.00002 -0.00591 -0.00595 1.88590 A22 1.91446 -0.00010 -0.00086 -0.00450 -0.00530 1.90916 A23 1.90582 0.00011 0.00019 0.00710 0.00726 1.91307 A24 1.84393 -0.00006 0.00304 -0.00341 -0.00039 1.84354 A25 1.93988 0.00003 0.00061 0.00350 0.00410 1.94398 A26 1.92800 -0.00007 -0.00176 -0.00491 -0.00666 1.92134 A27 1.95726 -0.00006 0.00161 0.00155 0.00316 1.96042 A28 1.88689 0.00001 -0.00009 -0.00129 -0.00138 1.88551 A29 1.88041 0.00001 -0.00032 0.00086 0.00052 1.88093 A30 1.86834 0.00008 -0.00008 0.00019 0.00012 1.86845 A31 1.90224 -0.00002 0.00174 -0.00684 -0.00510 1.89714 A32 1.96241 0.00000 0.00041 0.00357 0.00398 1.96639 A33 1.96650 -0.00006 -0.00142 0.00032 -0.00110 1.96540 A34 1.87285 0.00000 0.00006 -0.00027 -0.00021 1.87264 A35 1.87799 -0.00003 0.00140 0.00076 0.00216 1.88016 A36 1.87776 0.00011 -0.00213 0.00244 0.00031 1.87807 A37 2.10654 0.00014 0.00249 -0.00317 -0.00068 2.10586 A38 2.13155 -0.00018 -0.00223 0.00261 0.00039 2.13194 A39 2.04509 0.00004 -0.00027 0.00055 0.00029 2.04538 A40 2.12311 -0.00003 -0.00009 -0.00009 -0.00017 2.12294 A41 2.09120 0.00004 0.00058 -0.00039 0.00020 2.09140 A42 2.06887 -0.00001 -0.00050 0.00048 -0.00002 2.06884 A43 2.09394 0.00000 0.00025 -0.00029 -0.00004 2.09389 A44 2.09366 -0.00001 -0.00005 0.00020 0.00015 2.09380 A45 2.09559 0.00001 -0.00020 0.00009 -0.00010 2.09548 A46 2.08686 0.00001 -0.00018 0.00030 0.00012 2.08698 A47 2.09790 -0.00001 -0.00005 -0.00021 -0.00026 2.09763 A48 2.09843 0.00000 0.00023 -0.00008 0.00014 2.09857 A49 2.09525 -0.00001 -0.00013 0.00007 -0.00006 2.09519 A50 2.09548 0.00000 0.00013 -0.00035 -0.00022 2.09526 A51 2.09245 0.00001 0.00000 0.00028 0.00028 2.09274 A52 2.12211 0.00000 0.00041 -0.00054 -0.00013 2.12198 A53 2.09073 -0.00006 -0.00049 0.00008 -0.00041 2.09032 A54 2.07034 0.00007 0.00008 0.00046 0.00054 2.07088 A55 1.92472 -0.00019 -0.00007 -0.00066 -0.00073 1.92399 A56 1.95502 0.00006 -0.00015 -0.00068 -0.00083 1.95418 A57 1.96067 -0.00002 0.00076 0.00010 0.00086 1.96153 A58 1.85707 -0.00001 0.00055 -0.00034 0.00021 1.85728 A59 1.87832 0.00001 0.00034 0.00084 0.00118 1.87950 A60 1.88340 0.00017 -0.00145 0.00080 -0.00065 1.88275 D1 0.16283 -0.00090 0.00803 0.00182 0.00984 0.17267 D2 -3.08803 0.00159 0.01253 -0.00220 0.01033 -3.07770 D3 -3.06989 -0.00101 -0.00197 0.00099 -0.00098 -3.07087 D4 -0.03757 0.00149 0.00253 -0.00303 -0.00049 -0.03806 D5 2.29058 -0.00001 -0.02490 -0.02418 -0.04908 2.24150 D6 -1.92787 -0.00012 -0.02435 -0.02547 -0.04982 -1.97769 D7 0.19537 0.00013 -0.02579 -0.02486 -0.05065 0.14472 D8 -0.76114 0.00009 -0.01502 -0.02338 -0.03839 -0.79953 D9 1.30359 -0.00002 -0.01446 -0.02467 -0.03913 1.26446 D10 -2.85635 0.00023 -0.01590 -0.02406 -0.03996 -2.89631 D11 -1.30900 0.00501 0.00000 0.00000 0.00000 -1.30899 D12 3.01354 0.00267 -0.00321 0.00133 -0.00190 3.01164 D13 0.86742 0.00306 0.00198 0.01376 0.01575 0.88317 D14 1.94018 0.00254 -0.00439 0.00397 -0.00042 1.93976 D15 -0.02047 0.00020 -0.00760 0.00530 -0.00232 -0.02279 D16 -2.16659 0.00059 -0.00240 0.01773 0.01533 -2.15126 D17 0.91449 0.00033 -0.00212 -0.00200 -0.00415 0.91034 D18 3.01356 0.00034 -0.00261 -0.00247 -0.00510 3.00845 D19 -1.16354 0.00034 -0.00139 -0.00192 -0.00333 -1.16687 D20 -1.10216 -0.00066 -0.00379 -0.00353 -0.00732 -1.10947 D21 0.99691 -0.00065 -0.00428 -0.00399 -0.00827 0.98864 D22 3.10300 -0.00065 -0.00306 -0.00344 -0.00650 3.09650 D23 -3.13366 0.00035 -0.00510 -0.00803 -0.01311 3.13641 D24 -1.03460 0.00037 -0.00559 -0.00849 -0.01406 -1.04866 D25 1.07150 0.00036 -0.00437 -0.00794 -0.01230 1.05920 D26 0.64742 0.00056 0.02656 0.05389 0.08041 0.72783 D27 -1.50755 0.00051 0.02945 0.05521 0.08469 -1.42286 D28 2.72409 0.00053 0.02406 0.05432 0.07840 2.80248 D29 2.82167 -0.00073 0.02797 0.06485 0.09280 2.91447 D30 0.66669 -0.00078 0.03086 0.06617 0.09708 0.76378 D31 -1.38485 -0.00076 0.02547 0.06528 0.09080 -1.29406 D32 -1.48717 0.00033 0.02975 0.06248 0.09216 -1.39501 D33 2.64104 0.00028 0.03264 0.06380 0.09644 2.73748 D34 0.58949 0.00030 0.02725 0.06291 0.09016 0.67965 D35 3.08650 -0.00018 0.00954 -0.00845 0.00106 3.08755 D36 -1.10216 -0.00019 0.00865 -0.01103 -0.00242 -1.10458 D37 0.98039 -0.00018 0.00842 -0.01309 -0.00471 0.97568 D38 -0.99453 0.00012 0.00900 0.00188 0.01091 -0.98361 D39 1.10000 0.00011 0.00811 -0.00070 0.00744 1.10744 D40 -3.10063 0.00012 0.00788 -0.00276 0.00514 -3.09549 D41 1.01850 0.00005 0.01226 -0.00072 0.01155 1.03005 D42 3.11303 0.00004 0.01136 -0.00330 0.00808 3.12111 D43 -1.08761 0.00005 0.01113 -0.00535 0.00578 -1.08182 D44 -2.79453 0.00009 0.00089 -0.00533 -0.00447 -2.79900 D45 -0.72025 0.00008 0.00237 -0.00798 -0.00564 -0.72589 D46 1.40538 0.00018 -0.00116 -0.00188 -0.00307 1.40231 D47 1.33630 0.00002 0.00589 -0.00211 0.00378 1.34008 D48 -2.87260 0.00001 0.00737 -0.00476 0.00260 -2.87000 D49 -0.74697 0.00011 0.00384 0.00134 0.00518 -0.74180 D50 -0.71576 -0.00002 0.00443 -0.00632 -0.00187 -0.71763 D51 1.35852 -0.00003 0.00590 -0.00897 -0.00304 1.35549 D52 -2.79903 0.00007 0.00237 -0.00287 -0.00047 -2.79950 D53 1.37911 0.00012 -0.00213 -0.05114 -0.05330 1.32581 D54 -1.76617 0.00011 -0.00217 -0.05119 -0.05338 -1.81955 D55 -2.82503 -0.00002 -0.00780 -0.06028 -0.06809 -2.89312 D56 0.31288 -0.00003 -0.00784 -0.06032 -0.06818 0.24470 D57 -0.76716 -0.00012 -0.00708 -0.06384 -0.07088 -0.83805 D58 2.37074 -0.00013 -0.00712 -0.06388 -0.07097 2.29978 D59 -3.13914 0.00000 0.00014 -0.00049 -0.00035 -3.13948 D60 0.00630 0.00000 0.00068 -0.00163 -0.00095 0.00535 D61 0.00597 0.00001 0.00019 -0.00045 -0.00026 0.00570 D62 -3.13179 0.00001 0.00073 -0.00159 -0.00087 -3.13265 D63 -3.14090 0.00001 0.00000 0.00054 0.00055 -3.14035 D64 -0.00321 0.00001 0.00044 0.00103 0.00147 -0.00173 D65 -0.00287 0.00000 -0.00003 0.00049 0.00047 -0.00240 D66 3.13482 0.00000 0.00042 0.00097 0.00139 3.13621 D67 -0.00451 0.00000 -0.00012 0.00011 0.00000 -0.00452 D68 3.14105 0.00000 0.00019 -0.00053 -0.00034 3.14071 D69 3.13329 0.00000 -0.00065 0.00124 0.00059 3.13388 D70 -0.00433 0.00000 -0.00034 0.00059 0.00025 -0.00408 D71 -0.00024 0.00000 -0.00012 0.00021 0.00009 -0.00016 D72 -3.13870 0.00000 0.00029 -0.00053 -0.00024 -3.13894 D73 3.13737 0.00000 -0.00043 0.00085 0.00042 3.13780 D74 -0.00109 0.00000 -0.00002 0.00012 0.00010 -0.00099 D75 0.00327 0.00000 0.00028 -0.00017 0.00011 0.00339 D76 -3.13668 0.00000 0.00004 -0.00057 -0.00053 -3.13721 D77 -3.14145 0.00000 -0.00013 0.00057 0.00044 -3.14102 D78 0.00178 0.00000 -0.00037 0.00016 -0.00021 0.00157 D79 -0.00167 0.00000 -0.00021 -0.00019 -0.00040 -0.00207 D80 -3.13941 0.00000 -0.00064 -0.00067 -0.00131 -3.14072 D81 3.13828 0.00000 0.00003 0.00021 0.00025 3.13853 D82 0.00054 0.00000 -0.00040 -0.00026 -0.00066 -0.00012 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.317672 0.001800 NO RMS Displacement 0.097988 0.001200 NO Predicted change in Energy=-4.656822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013034 -0.023205 0.067066 2 6 0 1.140852 -0.396715 0.688234 3 6 0 2.055571 0.332298 1.664656 4 1 0 2.654700 1.075474 1.112311 5 6 0 3.102502 -0.695919 2.180050 6 1 0 3.592305 -1.198664 1.336151 7 1 0 3.879447 -0.220879 2.784312 8 1 0 2.634738 -1.476812 2.793836 9 14 0 1.228506 1.170027 3.201694 10 6 0 -0.093045 0.003204 3.889853 11 1 0 -0.553504 0.411516 4.796949 12 1 0 -0.884068 -0.149264 3.147067 13 1 0 0.311790 -0.985596 4.136076 14 6 0 0.457777 2.877236 2.881569 15 1 0 0.344314 3.397041 3.840278 16 1 0 1.082981 3.509512 2.239940 17 1 0 -0.531121 2.812066 2.419073 18 6 0 2.575052 1.453847 4.513819 19 6 0 3.506192 2.501163 4.372457 20 6 0 4.504098 2.726372 5.321481 21 6 0 4.593299 1.906058 6.448157 22 6 0 3.680196 0.864625 6.615707 23 6 0 2.687072 0.644466 5.658446 24 1 0 1.986763 -0.173116 5.812173 25 1 0 3.740018 0.223747 7.492088 26 1 0 5.367807 2.079902 7.190918 27 1 0 5.209426 3.542544 5.184724 28 1 0 3.453649 3.159426 3.506635 29 6 0 -0.609780 1.342396 -0.008048 30 1 0 -0.823859 1.605246 -1.052320 31 1 0 -1.569194 1.386656 0.526308 32 1 0 0.039158 2.118789 0.403247 33 1 0 -0.481102 -0.783962 -0.538338 34 1 0 1.419013 -1.442836 0.544889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340647 0.000000 3 C 2.617372 1.523670 0.000000 4 H 3.045986 2.153815 1.102883 0.000000 5 C 3.802901 2.482560 1.555289 2.116229 0.000000 6 H 3.975356 2.659424 2.193925 2.470002 1.097645 7 H 4.729868 3.453167 2.210465 2.444611 1.092904 8 H 4.052355 2.798546 2.209832 3.056483 1.097875 9 Si 3.567502 2.963080 1.936056 2.531499 2.835026 10 C 3.824349 3.454388 3.110684 4.051493 3.691032 11 H 4.783486 4.517258 4.077354 4.930514 4.630438 12 H 3.210465 3.194901 3.327300 4.261818 4.138441 13 H 4.191931 3.594681 3.299323 4.345157 3.420237 14 C 4.065929 3.999508 3.241995 3.347101 4.500459 15 H 5.103426 4.996242 4.129695 4.262553 5.207329 16 H 4.283253 4.203540 3.372176 3.109081 4.665587 17 H 3.723815 4.010931 3.661881 3.856531 5.056313 18 C 5.340340 4.485155 3.105715 3.423415 3.216547 19 C 6.091878 5.250337 3.760381 3.658713 3.897557 20 C 7.438999 6.521662 5.009914 4.884961 4.852333 21 C 8.088214 7.099216 5.639030 5.737533 5.216272 22 C 7.557845 6.570706 5.237908 5.602095 4.737519 23 C 6.233763 5.308283 4.055441 4.566636 3.750794 24 H 6.076540 5.198107 4.178765 4.908546 3.835429 25 H 8.311579 7.309792 6.066969 6.527244 5.428624 26 H 9.156741 8.141602 6.675672 6.731960 6.159999 27 H 8.118342 7.231146 5.713436 5.403480 5.606404 28 H 5.813571 5.092991 3.652419 3.273219 4.092288 29 C 1.502799 2.563987 3.304895 3.461687 4.766921 30 H 2.145988 3.301131 4.158542 4.131181 5.582104 31 H 2.168422 3.248227 3.942896 4.275688 5.375566 32 H 2.168372 2.760925 2.974664 2.903848 4.523680 33 H 1.090612 2.070066 3.540329 4.001924 4.498844 34 H 2.054372 1.091920 2.193214 2.861953 2.462879 6 7 8 9 10 6 H 0.000000 7 H 1.770787 0.000000 8 H 1.766111 1.768264 0.000000 9 Si 3.831252 3.022634 3.024829 0.000000 10 C 4.641948 4.129543 3.291276 1.892494 0.000000 11 H 5.635383 4.909347 4.212260 2.509131 1.096160 12 H 4.941515 4.777845 3.777453 2.491282 1.095762 13 H 4.318189 3.891045 2.727451 2.521933 1.096468 14 C 5.369035 4.616882 4.868735 1.900280 3.095173 15 H 6.159594 5.167356 5.485938 2.479753 3.422261 16 H 5.411142 4.693866 5.251493 2.533641 4.049622 17 H 5.853316 5.365190 5.343929 2.530825 3.200751 18 C 4.262416 2.738128 3.398627 1.901424 3.100394 19 C 4.786992 3.173490 4.367581 2.886254 4.407631 20 C 5.667463 3.938744 5.248833 4.200620 5.531629 21 C 6.064148 4.296185 5.351059 4.733190 5.668121 22 C 5.669092 3.987180 4.602392 4.214206 4.733886 23 C 4.785271 3.229741 3.564906 2.905040 3.356813 24 H 4.864596 3.571061 3.351097 3.032093 2.837606 25 H 6.319861 4.730781 5.117335 5.060693 5.264704 26 H 6.941160 5.189122 6.281259 5.820274 6.710485 27 H 6.317092 4.657700 6.126932 5.040730 6.505368 28 H 4.870645 3.482746 4.761660 3.000327 4.763154 29 C 5.091303 5.513099 5.130827 3.702898 4.153803 30 H 5.750583 6.338419 6.021120 4.743232 5.246493 31 H 5.829304 6.113136 5.569036 3.877079 3.925097 32 H 4.949813 5.088353 5.037886 3.185279 4.080391 33 H 4.503146 5.511030 4.614312 4.552875 4.514320 34 H 2.325707 3.544282 2.556737 3.731214 3.945394 11 12 13 14 15 11 H 0.000000 12 H 1.773657 0.000000 13 H 1.771273 1.762858 0.000000 14 C 3.281942 3.321255 4.064058 0.000000 15 H 3.261082 3.816509 4.392727 1.096446 0.000000 16 H 4.337506 4.251917 4.939236 1.096513 1.766171 17 H 3.378970 3.069856 4.252156 1.093650 1.768731 18 C 3.309756 4.050123 3.349019 3.028718 3.034115 19 C 4.585625 5.272640 4.734719 3.414237 3.329157 20 C 5.586862 6.483031 5.723577 4.727435 4.466269 21 C 5.608005 6.717373 5.660274 5.546736 5.203646 22 C 4.630054 5.821679 4.573625 5.327135 5.024365 23 C 3.361216 4.437350 3.258324 4.203101 4.046099 24 H 2.797397 3.917274 2.504987 4.497876 4.396821 25 H 5.072806 6.356140 4.947532 6.250679 5.910695 26 H 6.601251 7.772249 6.655272 6.581384 6.180382 27 H 6.570013 7.410274 6.752077 5.322154 5.049556 28 H 5.027246 5.467405 5.239149 3.073368 3.136199 29 C 4.894661 3.500719 4.841756 3.441700 4.465588 30 H 5.975955 4.551569 5.909451 4.328514 5.339726 31 H 4.496765 3.113972 4.711273 3.446403 4.322679 32 H 4.750858 3.677629 4.862668 2.625369 3.679705 33 H 5.468061 3.761307 4.745469 5.097217 6.110186 34 H 5.040780 3.707943 3.785714 5.004705 5.953064 16 17 18 19 20 16 H 0.000000 17 H 1.767440 0.000000 18 C 3.409188 3.985102 0.000000 19 C 3.381768 4.495806 1.408501 0.000000 20 C 4.670465 5.812465 2.448031 1.395414 0.000000 21 C 5.709859 6.581341 2.831868 2.417536 1.396522 22 C 5.734831 6.256153 2.446723 2.782211 2.412454 23 C 4.740019 5.054582 1.406348 2.402509 2.783785 24 H 5.209551 5.173411 2.163057 3.396059 3.871019 25 H 6.741006 7.118813 3.426423 3.869547 3.399778 26 H 6.701918 7.622593 3.918964 3.403937 2.158405 27 H 5.069555 6.413759 3.428220 2.155285 1.087348 28 H 2.710562 4.145099 2.166877 1.088908 2.141178 29 C 3.551799 2.838491 5.531985 6.121503 7.514719 30 H 4.254555 3.686824 6.523605 6.998587 8.382683 31 H 3.804876 2.586879 5.751481 6.464869 7.853240 32 H 2.529252 2.206672 4.875419 5.284048 6.670372 33 H 5.347812 4.656199 6.314440 7.127866 8.456485 34 H 5.245176 5.041803 5.047733 5.878922 7.050949 21 22 23 24 25 21 C 0.000000 22 C 1.395138 0.000000 23 C 2.418462 1.396823 0.000000 24 H 3.394329 2.142496 1.087431 0.000000 25 H 2.155934 1.087358 2.155908 2.460389 0.000000 26 H 1.087096 2.157729 3.405185 4.290511 2.487110 27 H 2.157305 3.399633 3.871116 4.958365 4.300873 28 H 3.394450 3.870887 3.397493 4.309653 4.958232 29 C 8.310976 7.906092 6.592837 6.550862 8.742091 30 H 9.257064 8.923770 7.634403 7.627807 9.784907 31 H 8.562382 8.056636 6.708613 6.558817 8.835280 32 H 7.571419 7.309223 6.066481 6.188899 8.218224 33 H 9.044161 8.438874 7.104778 6.840503 9.128037 34 H 7.492647 6.876930 5.666858 5.447826 7.511867 26 27 28 29 30 26 H 0.000000 27 H 2.487814 0.000000 28 H 4.289908 2.458762 0.000000 29 C 9.386190 8.103621 5.671512 0.000000 30 H 10.320513 8.891252 6.441787 1.097918 0.000000 31 H 9.644666 8.502845 6.103606 1.099077 1.759367 32 H 8.629512 7.184794 4.729978 1.092277 1.768389 33 H 10.107069 9.157193 6.884358 2.195260 2.467787 34 H 8.495432 7.794185 5.838879 3.489879 4.107597 31 32 33 34 31 H 0.000000 32 H 1.771428 0.000000 33 H 2.651225 3.095677 0.000000 34 H 4.115306 3.822203 2.284279 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2055273 0.3365555 0.3230361 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.6653320405 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.005737 -0.004251 0.005693 Rot= 0.999999 0.000165 -0.000871 -0.001043 Ang= 0.16 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929708764 A.U. after 12 cycles NFock= 12 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 0.004023922 0.002622986 -0.005405812 2 6 -0.006820702 -0.002588367 0.007950591 3 6 0.007636257 -0.003970776 -0.003936673 4 1 -0.004578074 0.004324975 0.001092905 5 6 0.000173284 -0.000008378 -0.000102710 6 1 -0.000019231 0.000047624 -0.000018165 7 1 -0.000055517 0.000030595 0.000111200 8 1 0.000076645 0.000092292 -0.000101300 9 14 0.000012726 -0.000249880 0.000363735 10 6 -0.000169534 -0.000137323 -0.000009374 11 1 -0.000033481 0.000010950 0.000077893 12 1 0.000078056 0.000061264 0.000106812 13 1 0.000112339 0.000111247 0.000088375 14 6 -0.000071515 0.000009251 -0.000172608 15 1 -0.000033277 0.000032642 0.000016973 16 1 0.000252547 0.000088521 0.000037559 17 1 -0.000003874 -0.000030902 0.000415428 18 6 0.000064151 -0.000012695 -0.000322064 19 6 -0.000118062 0.000008284 -0.000134206 20 6 0.000058497 -0.000049902 0.000144428 21 6 0.000020554 0.000111774 -0.000076334 22 6 -0.000064495 -0.000017257 0.000000236 23 6 0.000034527 0.000015405 0.000098558 24 1 -0.000105321 -0.000049775 -0.000055333 25 1 -0.000013360 -0.000022147 -0.000009451 26 1 -0.000005599 -0.000007750 -0.000001140 27 1 -0.000009640 0.000005627 -0.000015545 28 1 0.000025164 -0.000040015 0.000005954 29 6 0.000531513 0.000442892 0.000387243 30 1 -0.000042271 -0.000151530 -0.000046118 31 1 -0.000366512 -0.000104645 0.000010569 32 1 -0.000203400 -0.000467986 -0.000765303 33 1 -0.000211495 0.000014386 0.000005155 34 1 -0.000174820 -0.000121387 0.000258523 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950591 RMS 0.001720299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005140755 RMS 0.000668881 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 4 5 6 7 DE= -5.21D-05 DEPred=-4.66D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.1264D+00 1.0046D+00 Trust test= 1.12D+00 RLast= 3.35D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00086 0.00134 0.00209 0.00247 Eigenvalues --- 0.00318 0.01120 0.01324 0.01905 0.02001 Eigenvalues --- 0.02065 0.02140 0.02178 0.02284 0.02397 Eigenvalues --- 0.02407 0.02511 0.02806 0.02869 0.03131 Eigenvalues --- 0.03312 0.03771 0.04234 0.04398 0.04672 Eigenvalues --- 0.05169 0.05256 0.05383 0.05466 0.05550 Eigenvalues --- 0.06784 0.07292 0.08500 0.10072 0.11906 Eigenvalues --- 0.12215 0.12770 0.13163 0.13448 0.13602 Eigenvalues --- 0.13942 0.14385 0.14545 0.14562 0.15111 Eigenvalues --- 0.15189 0.15644 0.15952 0.15968 0.16056 Eigenvalues --- 0.16182 0.16346 0.16518 0.16698 0.16955 Eigenvalues --- 0.17243 0.18636 0.19588 0.20028 0.20154 Eigenvalues --- 0.21817 0.21888 0.22074 0.23482 0.27546 Eigenvalues --- 0.31052 0.32617 0.33580 0.33766 0.33810 Eigenvalues --- 0.33867 0.33981 0.34039 0.34075 0.34137 Eigenvalues --- 0.34204 0.34413 0.34571 0.34703 0.34732 Eigenvalues --- 0.34875 0.34984 0.35125 0.35130 0.35158 Eigenvalues --- 0.35168 0.35313 0.35513 0.41526 0.41685 Eigenvalues --- 0.45534 0.45776 0.46723 0.57826 0.72425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.05869885D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71739 0.70207 1.45082 -1.60815 -0.26213 Iteration 1 RMS(Cart)= 0.15742505 RMS(Int)= 0.00283051 Iteration 2 RMS(Cart)= 0.00705349 RMS(Int)= 0.00007182 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00007167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007167 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000184 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53345 0.00021 0.00023 0.00008 0.00031 2.53376 R2 2.83988 -0.00020 0.00097 -0.00120 -0.00023 2.83965 R3 2.06096 0.00008 -0.00029 0.00033 0.00004 2.06100 R4 2.87932 0.00059 -0.00071 0.00107 0.00036 2.87968 R5 2.06343 0.00004 0.00000 -0.00016 -0.00016 2.06327 R6 2.08415 -0.00012 0.00020 -0.00039 -0.00019 2.08396 R7 2.93907 -0.00003 0.00067 0.00113 0.00180 2.94087 R8 3.65862 0.00036 -0.00273 -0.00216 -0.00488 3.65373 R9 2.07425 -0.00002 -0.00003 -0.00017 -0.00019 2.07405 R10 2.06529 0.00004 0.00000 -0.00001 -0.00001 2.06528 R11 2.07468 -0.00016 0.00035 0.00012 0.00047 2.07515 R12 3.57630 0.00008 0.00016 -0.00092 -0.00077 3.57553 R13 3.59101 -0.00002 -0.00080 -0.00006 -0.00087 3.59014 R14 3.59317 -0.00034 0.00033 -0.00026 0.00007 3.59324 R15 2.07144 0.00008 -0.00020 0.00005 -0.00015 2.07130 R16 2.07069 -0.00014 0.00045 0.00056 0.00101 2.07170 R17 2.07202 -0.00004 0.00024 -0.00020 0.00004 2.07207 R18 2.07198 0.00003 -0.00005 0.00002 -0.00003 2.07196 R19 2.07211 0.00017 -0.00005 -0.00028 -0.00033 2.07178 R20 2.06670 -0.00017 -0.00006 -0.00011 -0.00017 2.06653 R21 2.66168 -0.00008 0.00019 0.00003 0.00022 2.66191 R22 2.65761 -0.00002 -0.00040 -0.00023 -0.00064 2.65698 R23 2.63695 0.00008 -0.00013 -0.00014 -0.00027 2.63668 R24 2.05774 -0.00003 0.00022 0.00040 0.00061 2.05835 R25 2.63904 -0.00005 0.00026 0.00016 0.00042 2.63946 R26 2.05479 0.00000 0.00002 0.00000 0.00002 2.05481 R27 2.63643 0.00009 -0.00019 -0.00008 -0.00028 2.63615 R28 2.05431 -0.00001 0.00001 0.00000 0.00001 2.05432 R29 2.63961 -0.00006 0.00012 0.00024 0.00036 2.63997 R30 2.05481 0.00000 -0.00001 0.00001 0.00001 2.05481 R31 2.05495 0.00010 -0.00025 -0.00010 -0.00036 2.05459 R32 2.07476 0.00002 -0.00015 0.00031 0.00016 2.07493 R33 2.07695 0.00032 -0.00051 0.00013 -0.00038 2.07657 R34 2.06410 -0.00074 0.00115 -0.00097 0.00018 2.06429 A1 2.24589 0.00093 -0.00127 0.00174 0.00039 2.24629 A2 2.03087 -0.00028 -0.00075 -0.00024 -0.00107 2.02979 A3 2.00242 -0.00066 0.00145 -0.00174 -0.00037 2.00205 A4 2.30320 0.00139 0.00012 0.00045 0.00056 2.30375 A5 2.00468 -0.00041 -0.00018 -0.00115 -0.00134 2.00333 A6 1.97098 -0.00077 0.00026 -0.00031 -0.00006 1.97091 A7 1.90455 -0.00016 0.00177 0.00326 0.00495 1.90951 A8 1.87566 0.00045 0.00036 -0.00216 -0.00200 1.87366 A9 2.04804 0.00043 -0.00143 0.00055 -0.00115 2.04688 A10 1.81911 0.00179 0.00352 -0.00452 -0.00084 1.81827 A11 1.91569 -0.00149 0.00367 0.01125 0.01493 1.93062 A12 1.88655 -0.00078 -0.00729 -0.00961 -0.01693 1.86962 A13 1.92666 -0.00005 -0.00002 0.00048 0.00046 1.92712 A14 1.95454 -0.00005 -0.00018 -0.00001 -0.00020 1.95435 A15 1.94840 0.00003 0.00006 -0.00083 -0.00077 1.94763 A16 1.88277 0.00007 -0.00029 -0.00056 -0.00085 1.88192 A17 1.86938 0.00002 -0.00106 -0.00025 -0.00131 1.86808 A18 1.87858 -0.00002 0.00147 0.00118 0.00265 1.88123 A19 1.89675 0.00019 -0.00907 -0.00945 -0.01836 1.87839 A20 2.01336 0.00023 0.01139 0.01468 0.02599 2.03935 A21 1.88590 -0.00026 -0.00323 -0.00628 -0.00964 1.87626 A22 1.90916 -0.00009 -0.00442 -0.00446 -0.00864 1.90052 A23 1.91307 -0.00002 0.00465 0.00690 0.01136 1.92443 A24 1.84354 -0.00007 0.00111 -0.00097 0.00016 1.84370 A25 1.94398 0.00003 0.00219 0.00389 0.00604 1.95003 A26 1.92134 0.00004 -0.00473 -0.00602 -0.01073 1.91061 A27 1.96042 -0.00017 0.00316 0.00151 0.00464 1.96506 A28 1.88551 -0.00002 0.00036 -0.00138 -0.00100 1.88450 A29 1.88093 0.00001 -0.00091 0.00085 -0.00014 1.88079 A30 1.86845 0.00011 -0.00013 0.00107 0.00096 1.86942 A31 1.89714 0.00000 -0.00185 -0.00509 -0.00694 1.89020 A32 1.96639 -0.00009 0.00352 0.00300 0.00653 1.97293 A33 1.96540 0.00000 -0.00233 -0.00109 -0.00344 1.96196 A34 1.87264 -0.00001 -0.00016 -0.00044 -0.00057 1.87207 A35 1.88016 -0.00011 0.00173 0.00131 0.00300 1.88316 A36 1.87807 0.00022 -0.00084 0.00233 0.00150 1.87957 A37 2.10586 0.00008 -0.00044 -0.00105 -0.00149 2.10437 A38 2.13194 -0.00018 0.00041 0.00056 0.00097 2.13291 A39 2.04538 0.00010 0.00003 0.00049 0.00052 2.04589 A40 2.12294 -0.00007 -0.00015 -0.00018 -0.00033 2.12261 A41 2.09140 0.00004 0.00017 0.00015 0.00033 2.09172 A42 2.06884 0.00004 -0.00002 0.00002 0.00000 2.06885 A43 2.09389 0.00000 0.00010 -0.00017 -0.00007 2.09383 A44 2.09380 -0.00002 0.00011 0.00005 0.00015 2.09396 A45 2.09548 0.00002 -0.00021 0.00012 -0.00009 2.09540 A46 2.08698 0.00002 -0.00006 0.00025 0.00019 2.08717 A47 2.09763 0.00000 -0.00017 -0.00017 -0.00034 2.09730 A48 2.09857 -0.00002 0.00022 -0.00008 0.00014 2.09872 A49 2.09519 -0.00003 -0.00010 -0.00004 -0.00013 2.09505 A50 2.09526 0.00004 0.00017 -0.00031 -0.00015 2.09511 A51 2.09274 -0.00001 -0.00007 0.00035 0.00028 2.09302 A52 2.12198 -0.00003 0.00018 -0.00036 -0.00018 2.12180 A53 2.09032 -0.00007 -0.00035 -0.00043 -0.00078 2.08954 A54 2.07088 0.00010 0.00018 0.00079 0.00096 2.07184 A55 1.92399 -0.00031 0.00011 -0.00157 -0.00146 1.92254 A56 1.95418 0.00002 0.00117 -0.00126 -0.00009 1.95409 A57 1.96153 0.00008 -0.00077 0.00119 0.00042 1.96195 A58 1.85728 0.00000 0.00075 -0.00059 0.00016 1.85744 A59 1.87950 -0.00007 0.00075 0.00113 0.00188 1.88137 A60 1.88275 0.00029 -0.00197 0.00114 -0.00082 1.88193 D1 0.17267 -0.00078 0.01030 0.01033 0.02063 0.19329 D2 -3.07770 0.00170 0.01280 -0.00233 0.01046 -3.06724 D3 -3.07087 -0.00086 0.00087 0.00714 0.00802 -3.06285 D4 -0.03806 0.00162 0.00337 -0.00551 -0.00214 -0.04020 D5 2.24150 0.00009 0.00995 -0.02228 -0.01234 2.22916 D6 -1.97769 -0.00010 0.01171 -0.02485 -0.01315 -1.99085 D7 0.14472 0.00035 0.00943 -0.02342 -0.01399 0.13073 D8 -0.79953 0.00015 0.01933 -0.01921 0.00013 -0.79940 D9 1.26446 -0.00004 0.02109 -0.02178 -0.00068 1.26378 D10 -2.89631 0.00041 0.01882 -0.02035 -0.00152 -2.89783 D11 -1.30899 0.00514 0.00000 0.00000 0.00000 -1.30899 D12 3.01164 0.00291 -0.00512 0.00478 -0.00040 3.01124 D13 0.88317 0.00328 0.00538 0.01885 0.02424 0.90741 D14 1.93976 0.00268 -0.00244 0.01251 0.01008 1.94984 D15 -0.02279 0.00045 -0.00756 0.01729 0.00968 -0.01310 D16 -2.15126 0.00082 0.00294 0.03136 0.03432 -2.11694 D17 0.91034 0.00021 -0.00173 0.00146 -0.00033 0.91001 D18 3.00845 0.00023 -0.00224 0.00107 -0.00123 3.00722 D19 -1.16687 0.00020 -0.00043 0.00199 0.00150 -1.16537 D20 -1.10947 -0.00065 -0.00554 0.00083 -0.00469 -1.11416 D21 0.98864 -0.00063 -0.00605 0.00043 -0.00559 0.98305 D22 3.09650 -0.00065 -0.00424 0.00136 -0.00286 3.09364 D23 3.13641 0.00053 -0.00829 -0.00550 -0.01375 3.12266 D24 -1.04866 0.00055 -0.00880 -0.00589 -0.01465 -1.06331 D25 1.05920 0.00052 -0.00699 -0.00497 -0.01192 1.04728 D26 0.72783 0.00058 0.07160 0.06021 0.13159 0.85941 D27 -1.42286 0.00039 0.07606 0.06304 0.13920 -1.28367 D28 2.80248 0.00052 0.06996 0.05962 0.12972 2.93221 D29 2.91447 -0.00062 0.07601 0.07516 0.15103 3.06550 D30 0.76378 -0.00081 0.08047 0.07799 0.15864 0.92242 D31 -1.29406 -0.00068 0.07437 0.07457 0.14917 -1.14489 D32 -1.39501 0.00032 0.07833 0.07046 0.14847 -1.24654 D33 2.73748 0.00012 0.08279 0.07329 0.15608 2.89356 D34 0.67965 0.00025 0.07669 0.06987 0.14661 0.82625 D35 3.08755 -0.00021 0.03043 -0.00079 0.02948 3.11703 D36 -1.10458 -0.00019 0.02918 -0.00399 0.02501 -1.07956 D37 0.97568 -0.00013 0.02791 -0.00573 0.02198 0.99766 D38 -0.98361 0.00015 0.03543 0.00814 0.04372 -0.93989 D39 1.10744 0.00017 0.03419 0.00494 0.03926 1.14670 D40 -3.09549 0.00023 0.03292 0.00321 0.03623 -3.05926 D41 1.03005 0.00001 0.03694 0.00833 0.04535 1.07540 D42 3.12111 0.00003 0.03570 0.00513 0.04088 -3.12120 D43 -1.08182 0.00009 0.03442 0.00340 0.03785 -1.04397 D44 -2.79900 0.00021 0.03593 -0.02702 0.00881 -2.79019 D45 -0.72589 0.00014 0.03670 -0.02909 0.00749 -0.71840 D46 1.40231 0.00035 0.03649 -0.02458 0.01178 1.41409 D47 1.34008 -0.00013 0.04293 -0.02163 0.02132 1.36139 D48 -2.87000 -0.00021 0.04371 -0.02370 0.02000 -2.85000 D49 -0.74180 0.00001 0.04349 -0.01919 0.02429 -0.71751 D50 -0.71763 -0.00003 0.03908 -0.02696 0.01226 -0.70537 D51 1.35549 -0.00010 0.03985 -0.02903 0.01094 1.36642 D52 -2.79950 0.00011 0.03964 -0.02452 0.01523 -2.78427 D53 1.32581 -0.00001 -0.01858 -0.06297 -0.08159 1.24422 D54 -1.81955 -0.00004 -0.01789 -0.06427 -0.08220 -1.90176 D55 -2.89312 0.00006 -0.02873 -0.07408 -0.10289 -2.99601 D56 0.24470 0.00002 -0.02804 -0.07539 -0.10351 0.14119 D57 -0.83805 -0.00009 -0.03097 -0.07638 -0.10723 -0.94527 D58 2.29978 -0.00013 -0.03028 -0.07768 -0.10784 2.19193 D59 -3.13948 -0.00004 0.00090 -0.00172 -0.00082 -3.14030 D60 0.00535 -0.00004 0.00118 -0.00271 -0.00153 0.00382 D61 0.00570 -0.00001 0.00025 -0.00048 -0.00023 0.00547 D62 -3.13265 -0.00001 0.00052 -0.00147 -0.00095 -3.13360 D63 -3.14035 0.00004 -0.00046 0.00181 0.00135 -3.13900 D64 -0.00173 0.00003 0.00000 0.00269 0.00270 0.00096 D65 -0.00240 0.00001 0.00021 0.00054 0.00075 -0.00166 D66 3.13621 -0.00001 0.00067 0.00143 0.00210 3.13831 D67 -0.00452 0.00000 -0.00031 0.00003 -0.00028 -0.00480 D68 3.14071 0.00000 -0.00027 -0.00039 -0.00066 3.14006 D69 3.13388 0.00000 -0.00058 0.00101 0.00043 3.13431 D70 -0.00408 0.00001 -0.00054 0.00059 0.00005 -0.00403 D71 -0.00016 0.00001 -0.00008 0.00038 0.00029 0.00014 D72 -3.13894 0.00000 0.00011 -0.00036 -0.00026 -3.13920 D73 3.13780 0.00000 -0.00013 0.00080 0.00067 3.13847 D74 -0.00099 0.00000 0.00006 0.00006 0.00012 -0.00087 D75 0.00339 -0.00001 0.00053 -0.00032 0.00021 0.00360 D76 -3.13721 -0.00001 0.00009 -0.00091 -0.00082 -3.13803 D77 -3.14102 0.00000 0.00034 0.00042 0.00076 -3.14026 D78 0.00157 0.00000 -0.00010 -0.00017 -0.00027 0.00130 D79 -0.00207 0.00000 -0.00060 -0.00015 -0.00075 -0.00282 D80 -3.14072 0.00001 -0.00105 -0.00103 -0.00208 3.14038 D81 3.13853 0.00000 -0.00016 0.00043 0.00028 3.13881 D82 -0.00012 0.00001 -0.00061 -0.00044 -0.00105 -0.00118 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.490216 0.001800 NO RMS Displacement 0.158050 0.001200 NO Predicted change in Energy=-6.250952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057467 0.125015 0.000186 2 6 0 1.126747 -0.344637 0.658849 3 6 0 2.042597 0.288721 1.699149 4 1 0 2.718873 1.005484 1.204141 5 6 0 2.989913 -0.828330 2.225157 6 1 0 3.481978 -1.338902 1.387429 7 1 0 3.769921 -0.429061 2.878300 8 1 0 2.439109 -1.592885 2.789024 9 14 0 1.204585 1.097734 3.242375 10 6 0 -0.032112 -0.151044 3.943185 11 1 0 -0.531002 0.231976 4.840849 12 1 0 -0.802407 -0.363132 3.192496 13 1 0 0.436725 -1.107474 4.203422 14 6 0 0.316534 2.754420 2.966558 15 1 0 0.215977 3.256721 3.935963 16 1 0 0.868443 3.432132 2.304696 17 1 0 -0.686011 2.625659 2.549191 18 6 0 2.572194 1.454856 4.514250 19 6 0 3.509102 2.482404 4.289395 20 6 0 4.522243 2.762149 5.207040 21 6 0 4.621165 2.018644 6.385304 22 6 0 3.702781 0.998812 6.635336 23 6 0 2.694472 0.723053 5.708562 24 1 0 1.991013 -0.077248 5.924803 25 1 0 3.770891 0.417552 7.551770 26 1 0 5.407906 2.235316 7.103549 27 1 0 5.232236 3.560733 5.005744 28 1 0 3.449490 3.081218 3.381488 29 6 0 -0.453067 1.536173 -0.077487 30 1 0 -0.591321 1.831276 -1.126015 31 1 0 -1.432753 1.646067 0.407967 32 1 0 0.230822 2.252447 0.383523 33 1 0 -0.462197 -0.583989 -0.645370 34 1 0 1.332268 -1.405218 0.500631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340810 0.000000 3 C 2.618018 1.523860 0.000000 4 H 3.050871 2.157553 1.102784 0.000000 5 C 3.802447 2.481666 1.556244 2.116320 0.000000 6 H 3.974264 2.658289 2.195027 2.472260 1.097543 7 H 4.729996 3.452457 2.211166 2.442423 1.092897 8 H 4.049817 2.796079 2.210313 3.056410 1.098123 9 Si 3.574053 2.959916 1.933472 2.540861 2.816355 10 C 3.953666 3.488165 3.087637 4.050658 3.541606 11 H 4.877474 4.535387 4.061638 4.938182 4.512531 12 H 3.341933 3.184547 3.278573 4.269201 3.941300 13 H 4.396597 3.690806 3.286270 4.320703 3.241948 14 C 3.972437 3.947927 3.265777 3.454870 4.531307 15 H 5.032202 4.953661 4.141123 4.335367 5.225823 16 H 4.111627 4.127895 3.409745 3.244061 4.760095 17 H 3.647384 3.960069 3.691769 4.003418 5.054449 18 C 5.335645 4.493508 3.092756 3.343692 3.259966 19 C 5.989022 5.181568 3.697601 3.510634 3.935937 20 C 7.348472 6.470514 4.956994 4.728765 4.912352 21 C 8.073593 7.112548 5.621538 5.611565 5.298402 22 C 7.620831 6.645239 5.256080 5.519602 4.826625 23 C 6.316408 5.394194 4.085214 4.513333 3.824681 24 H 6.235432 5.343101 4.241786 4.897626 3.905037 25 H 8.420305 7.421913 6.103832 6.461022 5.525845 26 H 9.139931 8.155896 6.657483 6.598970 6.247506 27 H 7.977343 7.141600 5.640339 5.224794 5.658935 28 H 5.628336 4.954229 3.550725 3.095693 4.102789 29 C 1.502680 2.564265 3.307706 3.461994 4.769398 30 H 2.144897 3.297286 4.159153 4.131457 5.579346 31 H 2.168097 3.252213 3.948114 4.275540 5.383754 32 H 2.168633 2.761039 2.978192 2.901504 4.527184 33 H 1.090632 2.069546 3.540111 4.008281 4.496298 34 H 2.053576 1.091834 2.193272 2.868638 2.460605 6 7 8 9 10 6 H 0.000000 7 H 1.770147 0.000000 8 H 1.765375 1.770174 0.000000 9 Si 3.816352 3.007425 2.994830 0.000000 10 C 4.504633 3.958122 3.085114 1.892089 0.000000 11 H 5.522479 4.773522 4.044956 2.513348 1.096082 12 H 4.750405 4.583585 3.490345 2.482869 1.096298 13 H 4.154148 3.650533 2.499138 2.525107 1.096490 14 C 5.410081 4.697684 4.841065 1.899821 3.084976 15 H 6.187208 5.228208 5.456781 2.473790 3.416791 16 H 5.516766 4.863786 5.286999 2.538040 4.041633 17 H 5.868523 5.412482 5.255474 2.527729 3.175040 18 C 4.290665 2.767676 3.504689 1.901462 3.112465 19 C 4.798388 3.245897 4.472581 2.885197 4.426636 20 C 5.700018 4.021547 5.399312 4.199648 5.552132 21 C 6.127775 4.360614 5.544163 4.732768 5.685462 22 C 5.749278 4.019783 4.807066 4.214612 4.745447 23 C 4.852218 3.239497 3.735302 2.905551 3.363757 24 H 4.939890 3.545345 3.511561 3.032239 2.832895 25 H 6.416207 4.749535 5.338470 5.061567 5.273331 26 H 7.011296 5.256865 6.487219 5.819851 6.728775 27 H 6.337352 4.752141 6.266991 5.039623 6.528374 28 H 4.849205 3.560609 4.818622 2.998859 4.783782 29 C 5.088872 5.516562 5.135423 3.736513 4.380606 30 H 5.741010 6.337515 6.019627 4.779770 5.471663 31 H 5.833007 6.121807 5.581358 3.910255 4.205849 32 H 4.947285 5.093096 5.044754 3.233359 4.303149 33 H 4.500964 5.509181 4.607657 4.552024 4.628958 34 H 2.326384 3.542365 2.548933 3.714597 3.909688 11 12 13 14 15 11 H 0.000000 12 H 1.773382 0.000000 13 H 1.771139 1.763935 0.000000 14 C 3.254843 3.319971 4.056908 0.000000 15 H 3.244361 3.833169 4.377952 1.096432 0.000000 16 H 4.316424 4.240750 4.939592 1.096339 1.765648 17 H 3.317445 3.059454 4.234772 1.093559 1.770582 18 C 3.351407 4.054633 3.349982 3.028568 3.022067 19 C 4.657356 5.281039 4.725899 3.466466 3.401346 20 C 5.663140 6.494434 5.716003 4.765272 4.517097 21 C 5.667658 6.729191 5.660632 5.546083 5.190162 22 C 4.661882 5.831360 4.584514 5.292331 4.954046 23 C 3.376058 4.442809 3.273178 4.159283 3.962893 24 H 2.762452 3.917963 2.537781 4.424188 4.268675 25 H 5.088204 6.366145 4.965260 6.198202 5.811399 26 H 6.663619 7.785644 6.655646 6.580747 6.167090 27 H 6.657531 7.423038 6.740386 5.382615 5.138064 28 H 5.108055 5.475207 5.224698 3.177165 3.285399 29 C 5.088913 3.797655 5.109480 3.367882 4.417657 30 H 6.177772 4.848662 6.172199 4.292500 5.320456 31 H 4.739541 3.491105 5.048011 3.291632 4.214176 32 H 4.952820 3.974814 5.091473 2.632754 3.691696 33 H 5.546993 3.859240 4.959121 4.979702 6.016610 34 H 4.998967 3.590114 3.821167 4.941164 5.897566 16 17 18 19 20 16 H 0.000000 17 H 1.768193 0.000000 18 C 3.419725 3.980972 0.000000 19 C 3.437164 4.543986 1.408620 0.000000 20 C 4.714100 5.848821 2.447787 1.395272 0.000000 21 C 5.721209 6.576499 2.831427 2.417559 1.396743 22 C 5.719175 6.213269 2.446469 2.782444 2.412655 23 C 4.718029 5.002919 1.406012 2.402702 2.783915 24 H 5.165374 5.085954 2.162123 3.395729 3.870980 25 H 6.711460 7.054468 3.426281 3.869786 3.399915 26 H 6.713277 7.617767 3.918526 3.403817 2.158402 27 H 5.133701 6.475698 3.428134 2.155258 1.087357 28 H 2.818585 4.242949 2.167453 1.089232 2.141319 29 C 3.319013 2.853188 5.499352 5.971918 7.360908 30 H 4.057515 3.761270 6.477817 6.823790 8.192842 31 H 3.476077 2.470236 5.739140 6.339312 7.729083 32 H 2.342888 2.381174 4.814674 5.104492 6.476296 33 H 5.157783 4.534000 6.323456 7.037463 8.384032 34 H 5.183603 4.951567 5.081986 5.848670 7.049339 21 22 23 24 25 21 C 0.000000 22 C 1.394992 0.000000 23 C 2.418405 1.397011 0.000000 24 H 3.394484 2.143108 1.087242 0.000000 25 H 2.155714 1.087361 2.156253 2.461669 0.000000 26 H 1.087099 2.157688 3.405239 4.290985 2.486963 27 H 2.157459 3.399741 3.871256 4.958336 4.300856 28 H 3.394819 3.871447 3.397980 4.309468 4.958798 29 C 8.230934 7.913396 6.636756 6.678634 8.791969 30 H 9.144672 8.909034 7.663944 7.747578 9.814860 31 H 8.515709 8.097702 6.781022 6.717699 8.923065 32 H 7.439835 7.260253 6.063387 6.263509 8.202603 33 H 9.057850 8.535865 7.214248 7.031515 9.279829 34 H 7.561022 7.002378 5.788582 5.623086 7.680361 26 27 28 29 30 26 H 0.000000 27 H 2.487645 0.000000 28 H 4.290068 2.458928 0.000000 29 C 9.295542 7.890548 5.438899 0.000000 30 H 10.192139 8.631530 6.181269 1.098003 0.000000 31 H 9.590238 8.320311 5.893877 1.098876 1.759379 32 H 8.482997 6.934744 4.475989 1.092375 1.769749 33 H 10.121874 9.029971 6.704522 2.194917 2.466009 34 H 8.571047 7.756704 5.736730 3.489043 4.101349 31 32 33 34 31 H 0.000000 32 H 1.770812 0.000000 33 H 2.650406 3.095847 0.000000 34 H 4.118770 3.821702 2.282068 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1797775 0.3363332 0.3253459 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.3255342448 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.005885 -0.007316 0.005371 Rot= 0.999997 0.000073 -0.001081 -0.002016 Ang= 0.26 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929602948 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 0.004863453 0.002720984 -0.005696215 2 6 -0.007746176 -0.002496152 0.008221523 3 6 0.007399276 -0.004793776 -0.004227382 4 1 -0.004678104 0.004826794 0.001134056 5 6 0.000150455 -0.000175519 -0.000164683 6 1 0.000115527 0.000192163 -0.000062716 7 1 0.000039931 0.000072479 0.000354940 8 1 0.000476220 0.000390675 -0.000461580 9 14 0.000674035 -0.000202270 0.000719997 10 6 -0.000286014 -0.000367641 0.000276152 11 1 -0.000125052 0.000101804 -0.000023065 12 1 -0.000106766 0.000096538 0.000318414 13 1 0.000029951 0.000506187 0.000096312 14 6 0.000535569 -0.000024675 -0.000443239 15 1 -0.000309713 -0.000049418 0.000050334 16 1 0.000251679 0.000110015 0.000424020 17 1 -0.000144596 0.000002351 -0.000120619 18 6 -0.000156366 -0.000400732 -0.000696392 19 6 -0.000132693 0.000028447 -0.000207296 20 6 -0.000008389 -0.000016983 0.000193006 21 6 0.000031269 0.000222417 -0.000102372 22 6 -0.000050082 0.000009642 0.000030139 23 6 0.000147901 0.000018856 0.000175429 24 1 -0.000098651 -0.000206427 0.000114145 25 1 -0.000029083 -0.000044347 -0.000020269 26 1 -0.000008964 -0.000029571 0.000002258 27 1 -0.000011805 -0.000002236 -0.000016459 28 1 0.000041165 -0.000112933 0.000072406 29 6 0.000201644 0.000352115 0.000629999 30 1 0.000033435 -0.000116772 -0.000023170 31 1 -0.000344324 -0.000037533 -0.000204285 32 1 -0.000306568 -0.000384154 -0.000639122 33 1 -0.000238294 0.000053756 -0.000044789 34 1 -0.000209870 -0.000244083 0.000340524 ------------------------------------------------------------------- Cartesian Forces: Max 0.008221523 RMS 0.001840459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005372148 RMS 0.000719327 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 7 8 DE= 1.06D-04 DEPred=-6.25D-05 R=-1.69D+00 Trust test=-1.69D+00 RLast= 5.19D-01 DXMaxT set to 6.32D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00101 0.00198 0.00235 0.00249 Eigenvalues --- 0.00375 0.01019 0.01326 0.01910 0.02000 Eigenvalues --- 0.02065 0.02140 0.02178 0.02284 0.02397 Eigenvalues --- 0.02408 0.02512 0.02802 0.02876 0.03155 Eigenvalues --- 0.03310 0.03763 0.04235 0.04422 0.04698 Eigenvalues --- 0.05197 0.05245 0.05405 0.05464 0.05569 Eigenvalues --- 0.06791 0.07240 0.08560 0.10278 0.11861 Eigenvalues --- 0.12247 0.12746 0.13178 0.13443 0.13597 Eigenvalues --- 0.14027 0.14394 0.14508 0.14560 0.15126 Eigenvalues --- 0.15193 0.15644 0.15948 0.15970 0.16055 Eigenvalues --- 0.16177 0.16335 0.16534 0.16693 0.16947 Eigenvalues --- 0.17240 0.18638 0.19618 0.20028 0.20169 Eigenvalues --- 0.21809 0.21880 0.22061 0.23477 0.27532 Eigenvalues --- 0.31045 0.32631 0.33583 0.33752 0.33814 Eigenvalues --- 0.33875 0.33981 0.34042 0.34075 0.34145 Eigenvalues --- 0.34231 0.34452 0.34576 0.34701 0.34746 Eigenvalues --- 0.34916 0.34988 0.35128 0.35130 0.35158 Eigenvalues --- 0.35171 0.35321 0.35514 0.41526 0.41698 Eigenvalues --- 0.45536 0.45777 0.46723 0.56878 0.67676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.88356926D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29278 -0.58586 1.53959 0.09864 -0.34515 Iteration 1 RMS(Cart)= 0.20521706 RMS(Int)= 0.00501649 Iteration 2 RMS(Cart)= 0.01201814 RMS(Int)= 0.00003410 Iteration 3 RMS(Cart)= 0.00003163 RMS(Int)= 0.00003127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003127 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53376 0.00048 -0.00041 -0.00005 -0.00046 2.53331 R2 2.83965 -0.00003 0.00104 -0.00057 0.00047 2.84012 R3 2.06100 0.00011 -0.00013 0.00012 0.00000 2.06099 R4 2.87968 0.00056 -0.00065 0.00039 -0.00026 2.87942 R5 2.06327 0.00015 0.00026 -0.00004 0.00022 2.06349 R6 2.08396 -0.00024 0.00031 -0.00005 0.00026 2.08422 R7 2.94087 0.00002 -0.00232 0.00096 -0.00136 2.93951 R8 3.65373 0.00041 0.00643 0.00005 0.00648 3.66021 R9 2.07405 0.00001 0.00021 -0.00007 0.00014 2.07419 R10 2.06528 0.00027 -0.00003 0.00012 0.00008 2.06536 R11 2.07515 -0.00075 -0.00073 -0.00028 -0.00101 2.07414 R12 3.57553 0.00034 0.00111 0.00000 0.00111 3.57664 R13 3.59014 -0.00011 0.00103 -0.00035 0.00068 3.59082 R14 3.59324 -0.00060 -0.00032 -0.00039 -0.00071 3.59253 R15 2.07130 0.00007 0.00027 0.00002 0.00029 2.07158 R16 2.07170 -0.00016 -0.00161 0.00018 -0.00142 2.07028 R17 2.07207 -0.00041 0.00001 -0.00030 -0.00029 2.07178 R18 2.07196 0.00005 0.00006 -0.00004 0.00002 2.07198 R19 2.07178 -0.00006 0.00061 -0.00034 0.00026 2.07204 R20 2.06653 0.00018 0.00020 0.00012 0.00031 2.06684 R21 2.66191 -0.00009 -0.00036 -0.00014 -0.00050 2.66140 R22 2.65698 0.00029 0.00084 0.00019 0.00102 2.65800 R23 2.63668 0.00005 0.00040 0.00015 0.00055 2.63723 R24 2.05835 -0.00012 -0.00091 -0.00006 -0.00096 2.05739 R25 2.63946 -0.00012 -0.00058 -0.00017 -0.00076 2.63870 R26 2.05481 0.00000 -0.00003 0.00002 -0.00001 2.05480 R27 2.63615 0.00011 0.00040 0.00015 0.00055 2.63670 R28 2.05432 -0.00001 -0.00001 -0.00001 -0.00002 2.05430 R29 2.63997 -0.00002 -0.00055 -0.00010 -0.00065 2.63932 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R31 2.05459 0.00024 0.00050 0.00006 0.00056 2.05515 R32 2.07493 -0.00001 -0.00060 0.00027 -0.00033 2.07460 R33 2.07657 0.00021 0.00093 0.00014 0.00107 2.07765 R34 2.06429 -0.00071 -0.00004 -0.00041 -0.00045 2.06384 A1 2.24629 0.00119 -0.00174 -0.00031 -0.00202 2.24427 A2 2.02979 -0.00038 0.00200 0.00048 0.00250 2.03230 A3 2.00205 -0.00081 0.00126 -0.00082 0.00047 2.00253 A4 2.30375 0.00152 -0.00199 -0.00131 -0.00329 2.30047 A5 2.00333 -0.00041 0.00240 0.00002 0.00243 2.00576 A6 1.97091 -0.00086 0.00028 0.00039 0.00067 1.97159 A7 1.90951 -0.00004 -0.00654 0.00137 -0.00510 1.90440 A8 1.87366 0.00047 0.00268 -0.00129 0.00142 1.87508 A9 2.04688 0.00039 0.00072 0.00085 0.00170 2.04858 A10 1.81827 0.00156 0.00037 -0.00389 -0.00361 1.81466 A11 1.93062 -0.00185 -0.02147 0.00331 -0.01809 1.91253 A12 1.86962 -0.00028 0.02546 -0.00123 0.02424 1.89386 A13 1.92712 -0.00016 -0.00105 -0.00083 -0.00187 1.92525 A14 1.95435 -0.00004 0.00028 0.00036 0.00064 1.95499 A15 1.94763 0.00023 0.00112 0.00031 0.00143 1.94906 A16 1.88192 0.00007 0.00167 -0.00003 0.00164 1.88356 A17 1.86808 0.00001 0.00170 -0.00016 0.00155 1.86962 A18 1.88123 -0.00011 -0.00368 0.00033 -0.00334 1.87789 A19 1.87839 0.00099 0.02693 -0.00033 0.02652 1.90491 A20 2.03935 -0.00056 -0.03764 0.00156 -0.03604 2.00331 A21 1.87626 -0.00022 0.01363 -0.00116 0.01252 1.88878 A22 1.90052 -0.00021 0.01168 -0.00366 0.00796 1.90848 A23 1.92443 -0.00037 -0.01625 0.00123 -0.01497 1.90946 A24 1.84370 0.00032 0.00047 0.00252 0.00297 1.84667 A25 1.95003 -0.00010 -0.00894 -0.00024 -0.00916 1.94087 A26 1.91061 0.00035 0.01493 -0.00200 0.01292 1.92353 A27 1.96506 -0.00025 -0.00645 0.00159 -0.00485 1.96021 A28 1.88450 -0.00020 0.00219 -0.00065 0.00154 1.88604 A29 1.88079 0.00009 -0.00049 0.00041 -0.00005 1.88074 A30 1.86942 0.00012 -0.00092 0.00089 -0.00005 1.86937 A31 1.89020 0.00007 0.01057 0.00000 0.01057 1.90077 A32 1.97293 -0.00009 -0.00893 0.00180 -0.00714 1.96578 A33 1.96196 0.00006 0.00369 -0.00254 0.00115 1.96312 A34 1.87207 -0.00006 0.00058 0.00034 0.00091 1.87298 A35 1.88316 -0.00013 -0.00437 0.00013 -0.00422 1.87894 A36 1.87957 0.00014 -0.00164 0.00034 -0.00131 1.87826 A37 2.10437 -0.00029 0.00194 0.00086 0.00280 2.10718 A38 2.13291 0.00029 -0.00120 -0.00089 -0.00209 2.13082 A39 2.04589 0.00000 -0.00075 0.00003 -0.00072 2.04518 A40 2.12261 0.00002 0.00044 -0.00001 0.00043 2.12304 A41 2.09172 -0.00002 -0.00042 0.00023 -0.00018 2.09154 A42 2.06885 -0.00001 -0.00003 -0.00022 -0.00025 2.06859 A43 2.09383 0.00003 0.00012 0.00000 0.00013 2.09395 A44 2.09396 -0.00004 -0.00026 -0.00008 -0.00033 2.09362 A45 2.09540 0.00001 0.00013 0.00008 0.00021 2.09560 A46 2.08717 0.00001 -0.00030 0.00002 -0.00028 2.08689 A47 2.09730 0.00002 0.00052 0.00001 0.00053 2.09783 A48 2.09872 -0.00003 -0.00022 -0.00003 -0.00025 2.09847 A49 2.09505 0.00003 0.00016 0.00000 0.00016 2.09521 A50 2.09511 0.00004 0.00038 -0.00012 0.00026 2.09537 A51 2.09302 -0.00007 -0.00054 0.00012 -0.00042 2.09260 A52 2.12180 -0.00009 0.00033 -0.00004 0.00028 2.12208 A53 2.08954 0.00014 0.00099 -0.00012 0.00087 2.09041 A54 2.07184 -0.00005 -0.00132 0.00017 -0.00115 2.07069 A55 1.92254 -0.00034 0.00178 -0.00136 0.00041 1.92295 A56 1.95409 0.00010 0.00114 0.00066 0.00180 1.95589 A57 1.96195 0.00017 -0.00120 0.00015 -0.00105 1.96089 A58 1.85744 -0.00007 -0.00025 -0.00058 -0.00082 1.85661 A59 1.88137 -0.00009 -0.00269 -0.00011 -0.00281 1.87857 A60 1.88193 0.00020 0.00111 0.00122 0.00233 1.88426 D1 0.19329 -0.00121 -0.02416 0.01474 -0.00942 0.18388 D2 -3.06724 0.00147 -0.01584 0.00444 -0.01140 -3.07865 D3 -3.06285 -0.00122 -0.00529 0.00732 0.00204 -3.06081 D4 -0.04020 0.00147 0.00303 -0.00298 0.00005 -0.04015 D5 2.22916 0.00002 0.05791 -0.02458 0.03333 2.26249 D6 -1.99085 -0.00022 0.05949 -0.02577 0.03371 -1.95713 D7 0.13073 0.00025 0.06090 -0.02359 0.03730 0.16804 D8 -0.79940 0.00001 0.03925 -0.01733 0.02192 -0.77747 D9 1.26378 -0.00023 0.04083 -0.01852 0.02231 1.28609 D10 -2.89783 0.00024 0.04224 -0.01634 0.02590 -2.87193 D11 -1.30899 0.00537 -0.00001 0.00000 -0.00001 -1.30900 D12 3.01124 0.00334 0.00138 0.00454 0.00593 3.01718 D13 0.90741 0.00307 -0.03489 0.00659 -0.02830 0.87911 D14 1.94984 0.00270 -0.00831 0.01017 0.00185 1.95169 D15 -0.01310 0.00067 -0.00693 0.01470 0.00779 -0.00532 D16 -2.11694 0.00040 -0.04319 0.01675 -0.02645 -2.14338 D17 0.91001 0.00025 0.00426 0.00861 0.01290 0.92291 D18 3.00722 0.00021 0.00584 0.00825 0.01413 3.02135 D19 -1.16537 0.00020 0.00209 0.00916 0.01128 -1.15409 D20 -1.11416 -0.00063 0.01035 0.00945 0.01976 -1.09440 D21 0.98305 -0.00068 0.01193 0.00909 0.02099 1.00404 D22 3.09364 -0.00068 0.00818 0.00999 0.01814 3.11179 D23 3.12266 0.00084 0.02330 0.00808 0.03139 -3.12914 D24 -1.06331 0.00080 0.02489 0.00773 0.03261 -1.03070 D25 1.04728 0.00080 0.02114 0.00863 0.02977 1.07705 D26 0.85941 0.00055 -0.18110 0.00576 -0.17524 0.68417 D27 -1.28367 0.00041 -0.19093 0.00977 -0.18115 -1.46482 D28 2.93221 0.00052 -0.17784 0.00642 -0.17145 2.76076 D29 3.06550 -0.00088 -0.20871 0.01145 -0.19725 2.86825 D30 0.92242 -0.00102 -0.21854 0.01546 -0.20316 0.71925 D31 -1.14489 -0.00091 -0.20546 0.01211 -0.19346 -1.33835 D32 -1.24654 -0.00011 -0.20564 0.00785 -0.19769 -1.44423 D33 2.89356 -0.00024 -0.21547 0.01186 -0.20360 2.68996 D34 0.82625 -0.00014 -0.20239 0.00850 -0.19390 0.63235 D35 3.11703 0.00011 -0.02144 -0.00412 -0.02549 3.09154 D36 -1.07956 0.00002 -0.01460 -0.00641 -0.02092 -1.10049 D37 0.99766 0.00025 -0.00986 -0.00563 -0.01539 0.98227 D38 -0.93989 -0.00006 -0.04235 -0.00483 -0.04726 -0.98715 D39 1.14670 -0.00015 -0.03551 -0.00711 -0.04269 1.10401 D40 -3.05926 0.00008 -0.03077 -0.00633 -0.03715 -3.09642 D41 1.07540 0.00000 -0.04429 -0.00321 -0.04753 1.02788 D42 -3.12120 -0.00009 -0.03744 -0.00549 -0.04296 3.11903 D43 -1.04397 0.00015 -0.03270 -0.00472 -0.03743 -1.08140 D44 -2.79019 0.00020 -0.00430 -0.00997 -0.01420 -2.80439 D45 -0.71840 0.00011 -0.00206 -0.00845 -0.01043 -0.72883 D46 1.41409 0.00027 -0.00816 -0.00857 -0.01665 1.39745 D47 1.36139 -0.00055 -0.02198 -0.00768 -0.02968 1.33171 D48 -2.85000 -0.00064 -0.01973 -0.00616 -0.02591 -2.87591 D49 -0.71751 -0.00048 -0.02583 -0.00629 -0.03213 -0.74963 D50 -0.70537 -0.00019 -0.00905 -0.00864 -0.01775 -0.72312 D51 1.36642 -0.00027 -0.00681 -0.00712 -0.01398 1.35244 D52 -2.78427 -0.00011 -0.01290 -0.00725 -0.02020 -2.80447 D53 1.24422 -0.00044 0.11627 0.00045 0.11675 1.36097 D54 -1.90176 -0.00054 0.11684 -0.00063 0.11623 -1.78552 D55 -2.99601 0.00041 0.14741 0.00006 0.14749 -2.84852 D56 0.14119 0.00032 0.14797 -0.00103 0.14698 0.28817 D57 -0.94527 0.00016 0.15320 -0.00222 0.15092 -0.79435 D58 2.19193 0.00007 0.15377 -0.00330 0.15041 2.34234 D59 -3.14030 -0.00014 0.00096 -0.00077 0.00019 -3.14011 D60 0.00382 -0.00011 0.00218 -0.00069 0.00149 0.00531 D61 0.00547 -0.00005 0.00042 0.00027 0.00068 0.00615 D62 -3.13360 -0.00002 0.00164 0.00034 0.00199 -3.13162 D63 -3.13900 0.00013 -0.00155 0.00075 -0.00080 -3.13980 D64 0.00096 0.00010 -0.00353 0.00117 -0.00236 -0.00140 D65 -0.00166 0.00004 -0.00099 -0.00030 -0.00129 -0.00294 D66 3.13831 0.00001 -0.00297 0.00012 -0.00285 3.13546 D67 -0.00480 0.00003 0.00023 -0.00007 0.00016 -0.00464 D68 3.14006 0.00002 0.00090 -0.00007 0.00084 3.14089 D69 3.13431 -0.00001 -0.00098 -0.00015 -0.00113 3.13318 D70 -0.00403 -0.00001 -0.00031 -0.00014 -0.00045 -0.00448 D71 0.00014 0.00002 -0.00033 -0.00010 -0.00043 -0.00029 D72 -3.13920 -0.00001 0.00050 -0.00011 0.00039 -3.13880 D73 3.13847 0.00002 -0.00101 -0.00010 -0.00111 3.13736 D74 -0.00087 -0.00001 -0.00017 -0.00011 -0.00029 -0.00115 D75 0.00360 -0.00003 -0.00023 0.00006 -0.00017 0.00343 D76 -3.13803 -0.00002 0.00118 -0.00018 0.00101 -3.13703 D77 -3.14026 0.00000 -0.00106 0.00008 -0.00099 -3.14124 D78 0.00130 0.00001 0.00035 -0.00017 0.00019 0.00149 D79 -0.00282 0.00000 0.00091 0.00014 0.00105 -0.00177 D80 3.14038 0.00003 0.00287 -0.00028 0.00259 -3.14021 D81 3.13881 -0.00001 -0.00050 0.00038 -0.00012 3.13869 D82 -0.00118 0.00003 0.00146 -0.00004 0.00142 0.00025 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.594224 0.001800 NO RMS Displacement 0.206516 0.001200 NO Predicted change in Energy=-9.094124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002394 -0.069321 0.095419 2 6 0 1.141862 -0.415217 0.702181 3 6 0 2.056073 0.344558 1.655434 4 1 0 2.631397 1.092679 1.084685 5 6 0 3.136173 -0.654324 2.160676 6 1 0 3.630437 -1.142854 1.311086 7 1 0 3.905693 -0.158252 2.757562 8 1 0 2.696947 -1.447805 2.778874 9 14 0 1.234860 1.191248 3.191762 10 6 0 -0.113368 0.054974 3.879799 11 1 0 -0.567139 0.479743 4.782790 12 1 0 -0.905200 -0.086299 3.135980 13 1 0 0.270759 -0.939705 4.134782 14 6 0 0.498061 2.910046 2.854805 15 1 0 0.378914 3.438603 3.808022 16 1 0 1.142056 3.527614 2.217511 17 1 0 -0.485554 2.857503 2.379439 18 6 0 2.575776 1.452749 4.513762 19 6 0 3.497422 2.512022 4.404364 20 6 0 4.490314 2.720480 5.362647 21 6 0 4.583684 1.870738 6.466726 22 6 0 3.679601 0.816731 6.602795 23 6 0 2.691620 0.613704 5.636692 24 1 0 1.998133 -0.213972 5.766205 25 1 0 3.742426 0.152783 7.461618 26 1 0 5.354076 2.031357 7.216701 27 1 0 5.188162 3.546783 5.250552 28 1 0 3.441259 3.193573 3.557220 29 6 0 -0.642945 1.287307 0.005741 30 1 0 -0.899361 1.516826 -1.036758 31 1 0 -1.582371 1.338889 0.574593 32 1 0 0.013809 2.081418 0.367443 33 1 0 -0.498305 -0.847485 -0.485965 34 1 0 1.431708 -1.460447 0.576318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340569 0.000000 3 C 2.615765 1.523722 0.000000 4 H 3.043968 2.153781 1.102922 0.000000 5 C 3.802383 2.482269 1.555523 2.112954 0.000000 6 H 3.978413 2.663311 2.193078 2.459053 1.097616 7 H 4.729487 3.453894 2.211017 2.446871 1.092941 8 H 4.048159 2.792344 2.210294 3.054281 1.097588 9 Si 3.564712 2.964354 1.936900 2.529784 2.843284 10 C 3.788046 3.448759 3.120598 4.052558 3.744062 11 H 4.753089 4.513646 4.084100 4.927708 4.677190 12 H 3.171807 3.197191 3.338682 4.255035 4.196018 13 H 4.141091 3.580036 3.314188 4.359620 3.491294 14 C 4.091612 4.013183 3.232278 3.314705 4.488450 15 H 5.121947 5.008020 4.125484 4.241887 5.202719 16 H 4.330240 4.223995 3.359048 3.070886 4.633394 17 H 3.743860 4.021489 3.646772 3.808724 5.049524 18 C 5.337172 4.480352 3.109376 3.448379 3.207930 19 C 6.122013 5.274803 3.785764 3.712789 3.897484 20 C 7.463986 6.539470 5.031298 4.940270 4.845164 21 C 8.086377 7.092370 5.645049 5.777817 5.197432 22 C 7.529151 6.540265 5.228306 5.623560 4.710811 23 C 6.199188 5.273503 4.040641 4.577534 3.726689 24 H 6.015051 5.139848 4.148946 4.901530 3.806427 25 H 8.266432 7.264678 6.049161 6.540877 5.396198 26 H 9.155177 8.134337 6.682051 6.774638 6.139655 27 H 8.160482 7.263447 5.743614 5.469381 5.604221 28 H 5.872758 5.144107 3.694918 3.344109 4.104842 29 C 1.502927 2.563036 3.300752 3.453015 4.763970 30 H 2.145283 3.305040 4.166138 4.140855 5.587756 31 H 2.170021 3.242624 3.923670 4.251664 5.362202 32 H 2.167934 2.760025 2.974298 2.888565 4.522071 33 H 1.090631 2.070917 3.539972 4.003275 4.500162 34 H 2.055029 1.091952 2.193711 2.866382 2.462768 6 7 8 9 10 6 H 0.000000 7 H 1.771299 0.000000 8 H 1.766012 1.767616 0.000000 9 Si 3.837155 3.023744 3.045123 0.000000 10 C 4.695652 4.178244 3.371683 1.892678 0.000000 11 H 5.683765 4.951243 4.287817 2.506952 1.096234 12 H 5.001854 4.826289 3.867388 2.493009 1.095547 13 H 4.393400 3.964864 2.825428 2.521851 1.096337 14 C 5.349845 4.586487 4.881775 1.900179 3.094494 15 H 6.147913 5.145775 5.505398 2.482544 3.420006 16 H 5.369070 4.638421 5.242862 2.533059 4.049509 17 H 5.838289 5.340487 5.368756 2.529052 3.200590 18 C 4.255185 2.729147 3.381972 1.901084 3.096317 19 C 4.790008 3.163701 4.354676 2.886873 4.398870 20 C 5.663911 3.926238 5.221747 4.201103 5.522467 21 C 6.047400 4.281866 5.307802 4.733045 5.661404 22 C 5.643100 3.973352 4.551495 4.213332 4.730919 23 C 4.762116 3.218584 3.523772 2.904030 3.356606 24 H 4.834804 3.562839 3.306786 3.030674 2.844168 25 H 6.286515 4.717154 5.057964 5.059443 5.263662 26 H 6.922633 5.174565 6.233715 5.820125 6.703279 27 H 6.319699 4.646183 6.104199 5.041404 6.494453 28 H 4.887280 3.477051 4.764683 3.001843 4.752918 29 C 5.086394 5.509289 5.130886 3.699475 4.099686 30 H 5.753724 6.347543 6.023415 4.747767 5.189155 31 H 5.820209 6.093080 5.562111 3.848138 3.838072 32 H 4.936232 5.086801 5.046746 3.203147 4.057006 33 H 4.512554 5.512777 4.607516 4.548183 4.474651 34 H 2.339906 3.546003 2.540127 3.729717 3.949272 11 12 13 14 15 11 H 0.000000 12 H 1.773886 0.000000 13 H 1.771106 1.763175 0.000000 14 C 3.279961 3.320585 4.063322 0.000000 15 H 3.255771 3.811236 4.391816 1.096444 0.000000 16 H 4.334919 4.253847 4.938828 1.096478 1.766362 17 H 3.381789 3.068294 4.251121 1.093725 1.768002 18 C 3.301065 4.047733 3.343735 3.031954 3.044321 19 C 4.560046 5.267177 4.732700 3.399370 3.307457 20 C 5.561921 6.476698 5.719199 4.718398 4.453782 21 C 5.594773 6.712058 5.651361 5.551437 5.216034 22 C 4.632578 5.818477 4.560303 5.343369 5.057619 23 C 3.371439 4.436291 3.244900 4.221822 4.083222 24 H 2.833542 3.919659 2.484361 4.526141 4.449456 25 H 5.084818 6.353639 4.930906 6.273047 5.954712 26 H 6.587276 7.766291 6.645716 6.586281 6.192873 27 H 6.538274 7.402686 6.749397 5.304911 5.022098 28 H 4.993410 5.461383 5.241148 3.039109 3.082353 29 C 4.845421 3.428407 4.779479 3.471649 4.486603 30 H 5.920562 4.470100 5.843677 4.363269 5.366480 31 H 4.413360 3.008393 4.615303 3.463539 4.325563 32 H 4.732669 3.634333 4.835913 2.666101 3.716562 33 H 5.433788 3.723366 4.685219 5.125673 6.130121 34 H 5.045209 3.728444 3.779106 5.016414 5.962632 16 17 18 19 20 16 H 0.000000 17 H 1.767593 0.000000 18 C 3.410775 3.987532 0.000000 19 C 3.370683 4.481493 1.408353 0.000000 20 C 4.664137 5.803238 2.448102 1.395563 0.000000 21 C 5.713657 6.586107 2.832045 2.417550 1.396342 22 C 5.746194 6.272959 2.446837 2.782140 2.412360 23 C 4.752139 5.073339 1.406553 2.402408 2.783686 24 H 5.227386 5.203157 2.163388 3.396105 3.871025 25 H 6.756631 7.142820 3.426491 3.869475 3.399718 26 H 6.706101 7.627772 3.919135 3.404033 2.158354 27 H 5.056746 6.396050 3.428177 2.155311 1.087352 28 H 2.681928 4.113390 2.166679 1.088723 2.141004 29 C 3.618995 2.850391 5.541641 6.163639 7.556505 30 H 4.336003 3.693109 6.548966 7.065970 8.452796 31 H 3.861631 2.601281 5.728891 6.468978 7.855682 32 H 2.605221 2.213549 4.914352 5.349552 6.737919 33 H 5.398245 4.683763 6.303834 7.153142 8.474842 34 H 5.259103 5.056860 5.029818 5.890809 7.052955 21 22 23 24 25 21 C 0.000000 22 C 1.395282 0.000000 23 C 2.418471 1.396669 0.000000 24 H 3.394381 2.142328 1.087541 0.000000 25 H 2.156129 1.087359 2.155689 2.459978 0.000000 26 H 1.087089 2.157791 3.405120 4.290431 2.487255 27 H 2.157220 3.399633 3.871019 4.958373 4.300953 28 H 3.394150 3.870621 3.397335 4.309709 4.957966 29 C 8.330809 7.901074 6.578805 6.512456 8.724032 30 H 9.300071 8.934194 7.631888 7.594172 9.779019 31 H 8.545193 8.018742 6.664663 6.494938 8.785865 32 H 7.624264 7.342826 6.090143 6.192979 8.243151 33 H 9.030796 8.394942 7.056744 6.761892 9.063577 34 H 7.465164 6.823269 5.612207 5.367446 7.439711 26 27 28 29 30 26 H 0.000000 27 H 2.487928 0.000000 28 H 4.289687 2.458414 0.000000 29 C 9.408284 8.161806 5.738255 0.000000 30 H 10.367729 8.983815 6.538892 1.097831 0.000000 31 H 9.628676 8.519360 6.129663 1.099442 1.759152 32 H 8.685234 7.264020 4.812378 1.092138 1.767604 33 H 10.093025 9.195278 6.942453 2.195457 2.460525 34 H 8.465953 7.812283 5.880815 3.489971 4.110967 31 32 33 34 31 H 0.000000 32 H 1.772583 0.000000 33 H 2.660866 3.093386 0.000000 34 H 4.113509 3.820847 2.286726 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099466 0.3367922 0.3224356 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.6495994056 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.007747 0.010233 -0.006674 Rot= 0.999996 -0.000295 0.001398 0.002465 Ang= -0.33 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929699198 A.U. after 13 cycles NFock= 13 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 0.003901766 0.002570339 -0.005797945 2 6 -0.007087682 -0.002685395 0.008873061 3 6 0.008401272 -0.004155789 -0.004352490 4 1 -0.004860738 0.004506774 0.001099088 5 6 0.000079714 0.000068017 -0.000094769 6 1 -0.000013498 -0.000033098 0.000012387 7 1 -0.000044701 0.000015288 -0.000012648 8 1 -0.000079175 -0.000006352 0.000092842 9 14 -0.000137879 -0.000183543 0.000055753 10 6 -0.000025223 -0.000028245 -0.000065512 11 1 0.000001400 -0.000007840 0.000060176 12 1 0.000057762 -0.000011460 0.000057468 13 1 0.000079001 -0.000047891 0.000008071 14 6 -0.000119811 -0.000011901 -0.000136797 15 1 0.000019917 0.000001097 0.000033083 16 1 0.000167068 0.000056707 -0.000057310 17 1 0.000020542 0.000019267 0.000276097 18 6 0.000027754 0.000108704 -0.000070274 19 6 -0.000050062 0.000012456 -0.000062044 20 6 0.000039712 -0.000024706 0.000067487 21 6 -0.000004022 0.000032589 -0.000029656 22 6 -0.000019067 -0.000023281 -0.000010235 23 6 0.000003929 -0.000014615 0.000039317 24 1 -0.000049381 0.000005923 -0.000036289 25 1 -0.000007395 -0.000003909 -0.000000037 26 1 -0.000002218 -0.000001580 0.000000835 27 1 -0.000008587 0.000000520 -0.000008458 28 1 -0.000000150 -0.000010120 -0.000041584 29 6 0.000174302 0.000297179 0.000236593 30 1 -0.000027320 -0.000078375 -0.000026126 31 1 -0.000147661 -0.000098847 0.000004224 32 1 -0.000114400 -0.000226608 -0.000258552 33 1 -0.000081429 0.000005830 -0.000024010 34 1 -0.000093740 -0.000047134 0.000168254 ------------------------------------------------------------------- Cartesian Forces: Max 0.008873061 RMS 0.001837157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284837 RMS 0.000645802 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 3 4 5 6 7 8 9 DE= -9.63D-05 DEPred=-9.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 1.0632D+00 2.0712D+00 Trust test= 1.06D+00 RLast= 6.90D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00095 0.00144 0.00223 0.00239 Eigenvalues --- 0.00348 0.00999 0.01319 0.01941 0.01999 Eigenvalues --- 0.02063 0.02140 0.02177 0.02284 0.02396 Eigenvalues --- 0.02408 0.02512 0.02786 0.02931 0.03183 Eigenvalues --- 0.03431 0.03771 0.04286 0.04371 0.04657 Eigenvalues --- 0.05155 0.05275 0.05411 0.05454 0.05695 Eigenvalues --- 0.06802 0.07131 0.08499 0.10525 0.11874 Eigenvalues --- 0.12465 0.12737 0.13177 0.13414 0.13610 Eigenvalues --- 0.13998 0.14380 0.14462 0.14564 0.15154 Eigenvalues --- 0.15233 0.15635 0.15928 0.15978 0.16050 Eigenvalues --- 0.16123 0.16261 0.16541 0.16748 0.17018 Eigenvalues --- 0.17283 0.18599 0.19653 0.19988 0.20283 Eigenvalues --- 0.21814 0.21909 0.22097 0.23546 0.27480 Eigenvalues --- 0.31067 0.32662 0.33576 0.33687 0.33795 Eigenvalues --- 0.33865 0.34008 0.34049 0.34080 0.34147 Eigenvalues --- 0.34236 0.34453 0.34559 0.34725 0.34795 Eigenvalues --- 0.34863 0.35014 0.35127 0.35130 0.35158 Eigenvalues --- 0.35162 0.35328 0.35520 0.41517 0.41697 Eigenvalues --- 0.45536 0.45776 0.46725 0.51488 0.61784 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.65068031D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08248 0.36305 -1.01044 0.95663 -0.39172 Iteration 1 RMS(Cart)= 0.00924118 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004469 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001943 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53331 0.00013 0.00004 0.00003 0.00007 2.53337 R2 2.84012 -0.00005 -0.00008 -0.00007 -0.00015 2.83997 R3 2.06099 0.00005 0.00004 0.00012 0.00016 2.06115 R4 2.87942 0.00023 0.00012 0.00031 0.00044 2.87985 R5 2.06349 0.00000 -0.00001 0.00007 0.00006 2.06355 R6 2.08422 -0.00005 -0.00002 -0.00010 -0.00012 2.08410 R7 2.93951 -0.00007 0.00026 0.00019 0.00044 2.93996 R8 3.66021 0.00001 -0.00010 -0.00034 -0.00044 3.65977 R9 2.07419 0.00000 -0.00003 -0.00001 -0.00004 2.07415 R10 2.06536 -0.00003 0.00003 0.00005 0.00008 2.06544 R11 2.07414 0.00009 -0.00009 -0.00006 -0.00015 2.07399 R12 3.57664 0.00000 0.00001 -0.00012 -0.00011 3.57654 R13 3.59082 0.00000 -0.00027 -0.00015 -0.00042 3.59039 R14 3.59253 -0.00014 -0.00006 -0.00030 -0.00036 3.59217 R15 2.07158 0.00005 0.00002 0.00007 0.00008 2.07167 R16 2.07028 -0.00008 -0.00006 0.00000 -0.00006 2.07022 R17 2.07178 0.00007 -0.00007 -0.00006 -0.00013 2.07164 R18 2.07198 0.00003 0.00004 0.00007 0.00011 2.07209 R19 2.07204 0.00016 -0.00005 -0.00001 -0.00006 2.07198 R20 2.06684 -0.00014 0.00009 -0.00012 -0.00002 2.06682 R21 2.66140 -0.00004 0.00002 -0.00010 -0.00008 2.66132 R22 2.65800 -0.00003 0.00002 0.00011 0.00012 2.65812 R23 2.63723 0.00004 -0.00002 0.00011 0.00009 2.63732 R24 2.05739 0.00003 0.00000 -0.00002 -0.00002 2.05737 R25 2.63870 0.00000 0.00001 -0.00010 -0.00009 2.63861 R26 2.05480 0.00000 0.00000 0.00000 -0.00001 2.05479 R27 2.63670 0.00004 -0.00002 0.00010 0.00008 2.63678 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63932 -0.00003 0.00002 -0.00006 -0.00004 2.63928 R30 2.05481 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05515 0.00002 -0.00002 0.00009 0.00007 2.05523 R32 2.07460 0.00001 0.00005 0.00014 0.00019 2.07479 R33 2.07765 0.00012 -0.00004 0.00016 0.00013 2.07777 R34 2.06384 -0.00032 0.00000 -0.00047 -0.00046 2.06338 A1 2.24427 0.00040 0.00032 0.00102 0.00134 2.24561 A2 2.03230 -0.00012 -0.00012 -0.00010 -0.00021 2.03209 A3 2.00253 -0.00027 -0.00034 -0.00084 -0.00118 2.00135 A4 2.30047 0.00071 0.00005 0.00102 0.00107 2.30154 A5 2.00576 -0.00006 -0.00014 -0.00038 -0.00052 2.00524 A6 1.97159 -0.00041 -0.00005 -0.00076 -0.00081 1.97078 A7 1.90440 -0.00005 0.00027 -0.00008 0.00021 1.90462 A8 1.87508 0.00072 -0.00028 0.00001 -0.00022 1.87486 A9 2.04858 -0.00021 0.00034 0.00056 0.00097 2.04955 A10 1.81466 0.00190 -0.00054 -0.00121 -0.00180 1.81286 A11 1.91253 -0.00151 0.00028 0.00080 0.00108 1.91361 A12 1.89386 -0.00052 -0.00034 -0.00032 -0.00064 1.89322 A13 1.92525 0.00006 -0.00014 -0.00001 -0.00015 1.92510 A14 1.95499 -0.00005 0.00006 -0.00021 -0.00014 1.95485 A15 1.94906 -0.00009 -0.00006 0.00016 0.00011 1.94916 A16 1.88356 0.00002 -0.00002 0.00017 0.00016 1.88371 A17 1.86962 0.00003 0.00009 -0.00005 0.00004 1.86967 A18 1.87789 0.00003 0.00006 -0.00006 0.00000 1.87789 A19 1.90491 -0.00007 0.00048 0.00039 0.00083 1.90574 A20 2.00331 0.00014 0.00017 0.00052 0.00070 2.00401 A21 1.88878 -0.00006 -0.00006 -0.00038 -0.00042 1.88836 A22 1.90848 0.00010 -0.00061 0.00024 -0.00044 1.90804 A23 1.90946 0.00002 -0.00031 0.00023 -0.00003 1.90944 A24 1.84667 -0.00014 0.00033 -0.00104 -0.00073 1.84594 A25 1.94087 0.00003 -0.00029 -0.00010 -0.00039 1.94048 A26 1.92353 0.00004 0.00006 0.00033 0.00038 1.92391 A27 1.96021 -0.00010 0.00023 -0.00059 -0.00035 1.95986 A28 1.88604 0.00000 -0.00022 -0.00025 -0.00047 1.88557 A29 1.88074 0.00001 0.00003 0.00014 0.00019 1.88093 A30 1.86937 0.00002 0.00017 0.00051 0.00067 1.87004 A31 1.90077 -0.00006 -0.00015 -0.00110 -0.00126 1.89952 A32 1.96578 -0.00007 -0.00007 -0.00026 -0.00034 1.96544 A33 1.96312 0.00006 0.00004 0.00109 0.00113 1.96425 A34 1.87298 0.00003 -0.00012 0.00006 -0.00007 1.87291 A35 1.87894 -0.00006 0.00019 -0.00063 -0.00042 1.87852 A36 1.87826 0.00010 0.00011 0.00080 0.00091 1.87917 A37 2.10718 0.00002 0.00023 -0.00009 0.00014 2.10732 A38 2.13082 -0.00010 -0.00018 0.00000 -0.00018 2.13064 A39 2.04518 0.00008 -0.00005 0.00009 0.00003 2.04521 A40 2.12304 -0.00006 0.00003 -0.00005 -0.00002 2.12302 A41 2.09154 0.00001 0.00010 0.00006 0.00015 2.09169 A42 2.06859 0.00005 -0.00012 -0.00001 -0.00013 2.06846 A43 2.09395 0.00000 0.00001 0.00000 0.00001 2.09397 A44 2.09362 -0.00001 -0.00001 -0.00007 -0.00008 2.09354 A45 2.09560 0.00001 0.00000 0.00007 0.00007 2.09567 A46 2.08689 0.00002 -0.00002 0.00003 0.00001 2.08690 A47 2.09783 -0.00001 0.00001 0.00006 0.00007 2.09790 A48 2.09847 -0.00001 0.00001 -0.00009 -0.00008 2.09839 A49 2.09521 -0.00002 0.00000 0.00000 0.00001 2.09522 A50 2.09537 0.00002 0.00000 -0.00004 -0.00003 2.09533 A51 2.09260 0.00000 -0.00001 0.00003 0.00003 2.09263 A52 2.12208 -0.00002 0.00003 -0.00007 -0.00004 2.12204 A53 2.09041 -0.00005 -0.00001 -0.00001 -0.00003 2.09038 A54 2.07069 0.00007 -0.00001 0.00008 0.00007 2.07076 A55 1.92295 -0.00013 -0.00043 -0.00048 -0.00090 1.92205 A56 1.95589 -0.00008 0.00003 -0.00050 -0.00047 1.95542 A57 1.96089 0.00004 0.00028 0.00034 0.00063 1.96152 A58 1.85661 0.00002 -0.00010 -0.00041 -0.00051 1.85610 A59 1.87857 0.00001 -0.00003 -0.00004 -0.00007 1.87849 A60 1.88426 0.00014 0.00023 0.00108 0.00132 1.88558 D1 0.18388 -0.00130 0.00308 -0.00090 0.00218 0.18606 D2 -3.07865 0.00135 0.00145 -0.00225 -0.00080 -3.07944 D3 -3.06081 -0.00127 0.00145 0.00015 0.00160 -3.05921 D4 -0.04015 0.00138 -0.00019 -0.00119 -0.00138 -0.04153 D5 2.26249 0.00008 -0.00297 -0.01038 -0.01335 2.24914 D6 -1.95713 -0.00003 -0.00335 -0.01153 -0.01488 -1.97202 D7 0.16804 0.00013 -0.00282 -0.01023 -0.01305 0.15499 D8 -0.77747 0.00004 -0.00136 -0.01146 -0.01282 -0.79029 D9 1.28609 -0.00007 -0.00175 -0.01260 -0.01435 1.27174 D10 -2.87193 0.00009 -0.00122 -0.01130 -0.01252 -2.88445 D11 -1.30900 0.00528 0.00000 0.00000 0.00000 -1.30900 D12 3.01718 0.00274 0.00064 0.00145 0.00210 3.01928 D13 0.87911 0.00299 0.00098 0.00147 0.00245 0.88156 D14 1.95169 0.00266 0.00161 0.00131 0.00292 1.95461 D15 -0.00532 0.00011 0.00225 0.00276 0.00502 -0.00030 D16 -2.14338 0.00036 0.00260 0.00278 0.00537 -2.13801 D17 0.92291 0.00040 0.00134 0.00210 0.00346 0.92637 D18 3.02135 0.00043 0.00127 0.00217 0.00346 3.02480 D19 -1.15409 0.00038 0.00136 0.00206 0.00343 -1.15066 D20 -1.09440 -0.00074 0.00141 0.00275 0.00415 -1.09025 D21 1.00404 -0.00070 0.00134 0.00282 0.00415 1.00819 D22 3.11179 -0.00076 0.00142 0.00272 0.00413 3.11591 D23 -3.12914 0.00027 0.00151 0.00259 0.00409 -3.12505 D24 -1.03070 0.00031 0.00144 0.00266 0.00409 -1.02661 D25 1.07705 0.00025 0.00152 0.00255 0.00407 1.08111 D26 0.68417 0.00079 0.00056 0.00282 0.00345 0.68762 D27 -1.46482 0.00061 0.00105 0.00183 0.00286 -1.46196 D28 2.76076 0.00074 0.00059 0.00310 0.00365 2.76440 D29 2.86825 -0.00079 0.00158 0.00386 0.00548 2.87372 D30 0.71925 -0.00097 0.00207 0.00287 0.00489 0.72415 D31 -1.33835 -0.00084 0.00161 0.00414 0.00568 -1.33268 D32 -1.44423 0.00041 0.00081 0.00267 0.00357 -1.44066 D33 2.68996 0.00023 0.00130 0.00168 0.00299 2.69295 D34 0.63235 0.00036 0.00084 0.00295 0.00377 0.63612 D35 3.09154 -0.00013 0.00130 -0.00111 0.00024 3.09178 D36 -1.10049 -0.00008 0.00087 -0.00127 -0.00035 -1.10084 D37 0.98227 -0.00010 0.00127 -0.00080 0.00052 0.98279 D38 -0.98715 0.00007 0.00146 -0.00002 0.00140 -0.98574 D39 1.10401 0.00012 0.00103 -0.00018 0.00081 1.10482 D40 -3.09642 0.00010 0.00142 0.00029 0.00169 -3.09473 D41 1.02788 -0.00003 0.00130 -0.00101 0.00027 1.02815 D42 3.11903 0.00002 0.00087 -0.00117 -0.00032 3.11871 D43 -1.08140 0.00000 0.00126 -0.00070 0.00055 -1.08084 D44 -2.80439 0.00009 -0.01684 0.00390 -0.01291 -2.81731 D45 -0.72883 0.00005 -0.01715 0.00308 -0.01404 -0.74287 D46 1.39745 0.00017 -0.01703 0.00474 -0.01226 1.38519 D47 1.33171 0.00000 -0.01700 0.00283 -0.01417 1.31754 D48 -2.87591 -0.00004 -0.01731 0.00200 -0.01530 -2.89121 D49 -0.74963 0.00008 -0.01719 0.00367 -0.01352 -0.76315 D50 -0.72312 0.00001 -0.01650 0.00301 -0.01353 -0.73665 D51 1.35244 -0.00004 -0.01681 0.00218 -0.01466 1.33779 D52 -2.80447 0.00008 -0.01669 0.00385 -0.01287 -2.81734 D53 1.36097 0.00003 -0.00711 -0.00207 -0.00918 1.35179 D54 -1.78552 0.00002 -0.00750 -0.00345 -0.01094 -1.79646 D55 -2.84852 -0.00008 -0.00676 -0.00170 -0.00843 -2.85695 D56 0.28817 -0.00008 -0.00715 -0.00307 -0.01019 0.27798 D57 -0.79435 -0.00003 -0.00746 -0.00187 -0.00936 -0.80371 D58 2.34234 -0.00003 -0.00784 -0.00324 -0.01112 2.33123 D59 -3.14011 0.00000 -0.00056 -0.00140 -0.00196 3.14112 D60 0.00531 -0.00002 -0.00064 -0.00118 -0.00183 0.00348 D61 0.00615 0.00000 -0.00019 -0.00009 -0.00028 0.00587 D62 -3.13162 -0.00001 -0.00027 0.00012 -0.00015 -3.13176 D63 -3.13980 0.00001 0.00053 0.00137 0.00190 -3.13790 D64 -0.00140 0.00000 0.00055 0.00136 0.00191 0.00052 D65 -0.00294 0.00000 0.00015 0.00005 0.00020 -0.00274 D66 3.13546 -0.00001 0.00018 0.00004 0.00021 3.13568 D67 -0.00464 0.00000 0.00009 0.00002 0.00011 -0.00453 D68 3.14089 0.00000 0.00006 0.00005 0.00011 3.14100 D69 3.13318 0.00001 0.00017 -0.00019 -0.00002 3.13315 D70 -0.00448 0.00001 0.00015 -0.00016 -0.00002 -0.00450 D71 -0.00029 0.00000 0.00006 0.00010 0.00015 -0.00013 D72 -3.13880 0.00000 0.00000 -0.00001 -0.00001 -3.13881 D73 3.13736 0.00000 0.00008 0.00007 0.00015 3.13751 D74 -0.00115 0.00000 0.00002 -0.00003 -0.00001 -0.00116 D75 0.00343 0.00000 -0.00009 -0.00014 -0.00023 0.00320 D76 -3.13703 0.00000 -0.00017 -0.00003 -0.00019 -3.13722 D77 -3.14124 0.00000 -0.00003 -0.00004 -0.00007 -3.14131 D78 0.00149 0.00000 -0.00011 0.00008 -0.00003 0.00145 D79 -0.00177 0.00000 -0.00002 0.00007 0.00005 -0.00172 D80 -3.14021 0.00001 -0.00004 0.00008 0.00004 -3.14017 D81 3.13869 0.00000 0.00006 -0.00005 0.00001 3.13870 D82 0.00025 0.00001 0.00004 -0.00004 0.00000 0.00025 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.041658 0.001800 NO RMS Displacement 0.009245 0.001200 NO Predicted change in Energy=-1.994725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002009 -0.065021 0.091084 2 6 0 1.140757 -0.411993 0.700112 3 6 0 2.054443 0.345425 1.656108 4 1 0 2.631909 1.093481 1.087566 5 6 0 3.134105 -0.655208 2.159542 6 1 0 3.631174 -1.138921 1.308860 7 1 0 3.901398 -0.161332 2.761173 8 1 0 2.693916 -1.452151 2.772433 9 14 0 1.233994 1.188336 3.194629 10 6 0 -0.110633 0.049197 3.884814 11 1 0 -0.563230 0.473078 4.788865 12 1 0 -0.904115 -0.093084 3.142997 13 1 0 0.276317 -0.944570 4.138782 14 6 0 0.493141 2.906072 2.862444 15 1 0 0.362768 3.426329 3.818817 16 1 0 1.141444 3.530983 2.236836 17 1 0 -0.485834 2.853867 2.377582 18 6 0 2.577053 1.451483 4.513847 19 6 0 3.502900 2.506356 4.398109 20 6 0 4.496041 2.717161 5.355688 21 6 0 4.585460 1.874252 6.465256 22 6 0 3.677322 0.824500 6.607492 23 6 0 2.689093 0.619085 5.642179 24 1 0 1.992355 -0.205136 5.776504 25 1 0 3.737215 0.165795 7.470554 26 1 0 5.355992 2.036678 7.214695 27 1 0 5.197108 3.540041 5.238631 28 1 0 3.449991 3.182713 3.546618 29 6 0 -0.641792 1.291635 -0.002273 30 1 0 -0.883437 1.524213 -1.047723 31 1 0 -1.589833 1.339733 0.552548 32 1 0 0.009018 2.084911 0.371075 33 1 0 -0.497768 -0.843138 -0.490650 34 1 0 1.428325 -1.458124 0.576264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340603 0.000000 3 C 2.616631 1.523953 0.000000 4 H 3.045099 2.154091 1.102858 0.000000 5 C 3.802900 2.482443 1.555757 2.111693 0.000000 6 H 3.979480 2.664804 2.193159 2.455834 1.097595 7 H 4.730247 3.454265 2.211157 2.446859 1.092983 8 H 4.047440 2.790832 2.210517 3.053337 1.097507 9 Si 3.567996 2.965192 1.936668 2.530391 2.842619 10 C 3.797003 3.452680 3.121288 4.054216 3.741801 11 H 4.761687 4.517170 4.084443 4.928837 4.675111 12 H 3.182571 3.201702 3.340089 4.258662 4.194090 13 H 4.151497 3.585436 3.315040 4.360320 3.488277 14 C 4.093043 4.013059 3.232619 3.318133 4.489040 15 H 5.120408 5.006426 4.126869 4.248637 5.205040 16 H 4.340849 4.231853 3.364311 3.079565 4.636902 17 H 3.739259 4.015662 3.642226 3.805709 5.046296 18 C 5.339679 4.481079 3.108562 3.445370 3.207992 19 C 6.119381 5.269883 3.779712 3.703314 3.891360 20 C 7.462509 6.536354 5.027268 4.932362 4.841807 21 C 8.089235 7.094349 5.645465 5.774558 5.200364 22 C 7.536066 6.546772 5.232538 5.624484 4.718992 23 C 6.206825 5.280577 4.045544 4.579609 3.735053 24 H 6.026700 5.151482 4.157479 4.907298 3.819499 25 H 8.275968 7.274223 6.055722 6.544069 5.407832 26 H 9.158119 8.136584 6.682698 6.771408 6.143095 27 H 8.156256 7.257459 5.737280 5.458685 5.597936 28 H 5.865560 5.133914 3.683991 3.328827 4.093092 29 C 1.502848 2.563820 3.303820 3.456029 4.766659 30 H 2.144636 3.301694 4.163098 4.135535 5.583643 31 H 2.169670 3.247529 3.935383 4.262627 5.373808 32 H 2.168116 2.761092 2.976724 2.894106 4.524714 33 H 1.090714 2.070884 3.540484 4.004514 4.499926 34 H 2.054748 1.091981 2.193371 2.867182 2.461936 6 7 8 9 10 6 H 0.000000 7 H 1.771416 0.000000 8 H 1.765959 1.767584 0.000000 9 Si 3.836499 3.020684 3.046603 0.000000 10 C 4.695560 4.171724 3.370005 1.892621 0.000000 11 H 5.683485 4.944382 4.287366 2.506631 1.096279 12 H 5.002668 4.821141 3.863963 2.493233 1.095514 13 H 4.393324 3.956321 2.823001 2.521479 1.096267 14 C 5.350032 4.586441 4.883198 1.899955 3.093788 15 H 6.150111 5.148963 5.507153 2.481382 3.410790 16 H 5.372885 4.639554 5.246776 2.532573 4.050477 17 H 5.833890 5.337262 5.367355 2.529697 3.206041 18 C 4.253623 2.725239 3.387813 1.900892 3.096086 19 C 4.779954 3.155142 4.355119 2.886776 4.399855 20 C 5.656340 3.920565 5.225326 4.201004 5.522947 21 C 6.047999 4.281562 5.317880 4.732844 5.660636 22 C 5.650898 3.976964 4.567046 4.213058 4.728919 23 C 4.770298 3.221634 3.539136 2.903766 3.354336 24 H 4.849487 3.569115 3.327413 3.030339 2.840023 25 H 6.299206 4.723583 5.077260 5.059174 5.260899 26 H 6.923750 5.175031 6.244380 5.819921 6.702401 27 H 6.307767 4.638623 6.104923 5.041303 6.495454 28 H 4.870001 3.464582 4.759514 3.002013 4.755139 29 C 5.087722 5.512560 5.133644 3.708022 4.115244 30 H 5.746954 6.343768 6.020780 4.753302 5.206037 31 H 5.828778 6.106131 5.574317 3.870079 3.867495 32 H 4.938882 5.090069 5.048367 3.205756 4.062612 33 H 4.513744 5.512882 4.604937 4.550512 4.482278 34 H 2.343317 3.545644 2.534741 3.727915 3.948026 11 12 13 14 15 11 H 0.000000 12 H 1.773590 0.000000 13 H 1.771207 1.763530 0.000000 14 C 3.278183 3.320538 4.062450 0.000000 15 H 3.243479 3.801051 4.383447 1.096501 0.000000 16 H 4.332384 4.259026 4.939273 1.096447 1.766339 17 H 3.389458 3.073327 4.255681 1.093712 1.767766 18 C 3.300650 4.047647 3.342923 3.030784 3.047317 19 C 4.562929 5.268223 4.731488 3.402454 3.323004 20 C 5.563580 6.477280 5.717972 4.719657 4.466412 21 C 5.593084 6.711427 5.650394 5.549053 5.219550 22 C 4.627439 5.816722 4.559712 5.338290 5.052968 23 C 3.365571 4.434437 3.244488 4.216568 4.076402 24 H 2.822485 3.916306 2.484689 4.518740 4.435721 25 H 5.077372 6.351119 4.930662 6.266404 5.945852 26 H 6.585339 7.765536 6.644710 6.583712 6.196402 27 H 6.541410 7.403796 6.748006 5.308059 5.039806 28 H 4.999124 5.463698 5.239974 3.047555 3.108760 29 C 4.861194 3.446590 4.794984 3.478661 4.490745 30 H 5.939122 4.492017 5.860014 4.369657 5.371618 31 H 4.444253 3.038684 4.643450 3.482501 4.339936 32 H 4.737335 3.641569 4.841986 2.667507 3.716378 33 H 5.441506 3.732437 4.694799 5.126569 6.127020 34 H 5.043991 3.727161 3.779206 5.014718 5.958812 16 17 18 19 20 16 H 0.000000 17 H 1.768143 0.000000 18 C 3.401480 3.988932 0.000000 19 C 3.361166 4.484784 1.408312 0.000000 20 C 4.652189 5.805762 2.448091 1.395609 0.000000 21 C 5.699609 6.586861 2.832036 2.417558 1.396293 22 C 5.732221 6.272347 2.446845 2.782164 2.412360 23 C 4.740330 5.072672 1.406617 2.402453 2.783714 24 H 5.216501 5.201114 2.163461 3.396161 3.871092 25 H 6.741982 7.141305 3.426527 3.869502 3.399698 26 H 6.691371 7.628393 3.919124 3.404072 2.158352 27 H 5.045717 6.399395 3.428129 2.155301 1.087349 28 H 2.676978 4.118920 2.166727 1.088712 2.140955 29 C 3.634312 2.851070 5.548140 6.165824 7.558915 30 H 4.349206 3.695779 6.550675 7.061278 8.447815 31 H 3.885650 2.615753 5.750419 6.487317 7.874346 32 H 2.618124 2.205049 4.915139 5.348068 6.736429 33 H 5.409170 4.679181 6.305934 7.150134 8.473106 34 H 5.266022 5.049952 5.028912 5.884510 7.048885 21 22 23 24 25 21 C 0.000000 22 C 1.395323 0.000000 23 C 2.418493 1.396647 0.000000 24 H 3.394471 2.142384 1.087579 0.000000 25 H 2.156147 1.087362 2.155687 2.460068 0.000000 26 H 1.087088 2.157777 3.405103 4.290476 2.487188 27 H 2.157215 3.399661 3.871043 4.958437 4.300966 28 H 3.394084 3.870632 3.397430 4.309828 4.957980 29 C 8.336219 7.909612 6.588395 6.524823 8.734206 30 H 9.299259 8.938257 7.637867 7.604663 9.785539 31 H 8.566217 8.041812 6.688264 6.519847 8.809902 32 H 7.624122 7.344249 6.092289 6.196499 8.245305 33 H 9.033717 8.402143 7.064401 6.773844 9.073797 34 H 7.466758 6.829647 5.618525 5.378718 7.449787 26 27 28 29 30 26 H 0.000000 27 H 2.488006 0.000000 28 H 4.289641 2.458253 0.000000 29 C 9.413455 8.161811 5.737029 0.000000 30 H 10.366323 8.975235 6.529716 1.097930 0.000000 31 H 9.649581 8.536000 6.144987 1.099510 1.758948 32 H 8.684906 7.261321 4.809318 1.091893 1.767441 33 H 10.096147 9.190676 6.934826 2.194654 2.462402 34 H 8.468116 7.805322 5.869200 3.490166 4.108030 31 32 33 34 31 H 0.000000 32 H 1.773287 0.000000 33 H 2.654391 3.094006 0.000000 34 H 4.115561 3.822255 2.286120 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2095496 0.3363674 0.3223558 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.4660296166 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001178 -0.000003 0.000864 Rot= 1.000000 0.000021 -0.000099 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) = -796.929698630 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 0.003873326 0.002551386 -0.005802628 2 6 -0.007151993 -0.002746557 0.009101464 3 6 0.008558076 -0.004284203 -0.004465602 4 1 -0.004975303 0.004656414 0.001106676 5 6 0.000036964 0.000076602 -0.000084898 6 1 -0.000016133 -0.000049356 0.000013142 7 1 -0.000041338 -0.000007990 -0.000062739 8 1 -0.000109543 -0.000037342 0.000137164 9 14 -0.000179631 -0.000123360 -0.000049068 10 6 -0.000017452 0.000030586 -0.000053471 11 1 0.000026310 -0.000032593 0.000055597 12 1 0.000071321 -0.000047251 0.000017822 13 1 0.000042348 -0.000101834 0.000008221 14 6 -0.000164526 -0.000047296 -0.000062576 15 1 0.000047011 0.000029070 0.000019689 16 1 0.000127571 0.000060280 -0.000103095 17 1 0.000035852 0.000020399 0.000248996 18 6 0.000008460 0.000090002 0.000041927 19 6 -0.000005384 0.000037273 -0.000010553 20 6 0.000015536 -0.000014352 0.000007365 21 6 -0.000016268 -0.000024615 -0.000000823 22 6 0.000012424 -0.000002256 0.000000513 23 6 -0.000008560 -0.000003817 -0.000004127 24 1 -0.000030607 0.000036352 -0.000040741 25 1 -0.000007177 -0.000004528 -0.000002254 26 1 0.000000111 0.000005334 -0.000001692 27 1 -0.000003836 0.000000364 -0.000003381 28 1 0.000000065 -0.000006882 -0.000060343 29 6 0.000103951 0.000186106 0.000128470 30 1 -0.000036252 -0.000043756 -0.000020270 31 1 -0.000035581 -0.000057669 0.000059393 32 1 -0.000061908 -0.000130135 -0.000198956 33 1 -0.000023847 0.000004297 -0.000016155 34 1 -0.000073987 -0.000018671 0.000096934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101464 RMS 0.001869117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005379569 RMS 0.000652533 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 9 10 DE= 5.68D-07 DEPred=-1.99D-06 R=-2.85D-01 Trust test=-2.85D-01 RLast= 6.17D-02 DXMaxT set to 5.32D-01 ITU= -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00090 0.00149 0.00236 0.00294 Eigenvalues --- 0.00337 0.01059 0.01308 0.01958 0.02003 Eigenvalues --- 0.02067 0.02140 0.02179 0.02284 0.02398 Eigenvalues --- 0.02408 0.02512 0.02751 0.03079 0.03211 Eigenvalues --- 0.03497 0.03873 0.04118 0.04289 0.04593 Eigenvalues --- 0.05006 0.05296 0.05386 0.05439 0.05613 Eigenvalues --- 0.06692 0.06896 0.08548 0.09991 0.11880 Eigenvalues --- 0.12292 0.12785 0.13171 0.13415 0.13629 Eigenvalues --- 0.13746 0.14372 0.14528 0.14583 0.15034 Eigenvalues --- 0.15188 0.15644 0.15932 0.15974 0.16038 Eigenvalues --- 0.16131 0.16284 0.16512 0.16766 0.16992 Eigenvalues --- 0.17298 0.18671 0.19666 0.19987 0.20111 Eigenvalues --- 0.21697 0.21867 0.22026 0.23427 0.27470 Eigenvalues --- 0.31134 0.32593 0.33539 0.33691 0.33797 Eigenvalues --- 0.33885 0.34033 0.34042 0.34073 0.34149 Eigenvalues --- 0.34320 0.34413 0.34602 0.34689 0.34751 Eigenvalues --- 0.34843 0.35043 0.35130 0.35134 0.35158 Eigenvalues --- 0.35167 0.35306 0.35533 0.41517 0.41688 Eigenvalues --- 0.45531 0.45769 0.46695 0.47534 0.60316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 7.57D-05 Eigenvector: D30 D33 D29 D31 D32 1 0.27847 0.26575 0.26364 0.26109 0.25092 D34 D27 D58 D26 D28 1 0.24837 0.23627 -0.22531 0.22144 0.21889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.58498705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92890 -1.28791 0.41256 -0.81981 0.76626 Iteration 1 RMS(Cart)= 0.02241502 RMS(Int)= 0.00008982 Iteration 2 RMS(Cart)= 0.00017074 RMS(Int)= 0.00002551 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002551 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53337 0.00005 0.00009 -0.00003 0.00006 2.53344 R2 2.83997 -0.00003 0.00026 -0.00018 0.00008 2.84005 R3 2.06115 0.00002 0.00010 -0.00006 0.00004 2.06119 R4 2.87985 0.00007 0.00027 -0.00016 0.00011 2.87997 R5 2.06355 -0.00001 0.00006 -0.00002 0.00005 2.06360 R6 2.08410 -0.00002 -0.00011 0.00000 -0.00011 2.08399 R7 2.93996 -0.00008 0.00022 0.00011 0.00033 2.94029 R8 3.65977 -0.00002 -0.00091 -0.00009 -0.00100 3.65877 R9 2.07415 0.00000 -0.00005 0.00000 -0.00005 2.07410 R10 2.06544 -0.00007 -0.00001 0.00000 -0.00001 2.06543 R11 2.07399 0.00015 -0.00003 0.00002 -0.00001 2.07397 R12 3.57654 0.00001 -0.00019 0.00018 0.00000 3.57654 R13 3.59039 0.00002 -0.00031 0.00015 -0.00016 3.59023 R14 3.59217 -0.00006 -0.00030 0.00022 -0.00008 3.59209 R15 2.07167 0.00002 0.00011 -0.00008 0.00003 2.07169 R16 2.07022 -0.00006 -0.00011 0.00008 -0.00003 2.07019 R17 2.07164 0.00011 0.00001 -0.00005 -0.00004 2.07160 R18 2.07209 0.00003 0.00011 0.00000 0.00011 2.07220 R19 2.07198 0.00017 0.00011 -0.00008 0.00002 2.07201 R20 2.06682 -0.00014 -0.00015 0.00001 -0.00014 2.06668 R21 2.66132 -0.00001 -0.00004 0.00016 0.00012 2.66144 R22 2.65812 -0.00008 0.00000 -0.00009 -0.00009 2.65803 R23 2.63732 0.00001 0.00003 -0.00011 -0.00008 2.63724 R24 2.05737 0.00004 0.00003 0.00008 0.00011 2.05748 R25 2.63861 0.00003 -0.00001 0.00006 0.00006 2.63867 R26 2.05479 0.00000 -0.00001 0.00001 0.00000 2.05479 R27 2.63678 0.00000 0.00002 -0.00007 -0.00006 2.63672 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63928 -0.00002 0.00000 0.00009 0.00009 2.63937 R30 2.05482 0.00000 0.00001 -0.00001 0.00000 2.05482 R31 2.05523 -0.00001 0.00004 -0.00005 -0.00001 2.05521 R32 2.07479 0.00002 -0.00006 0.00009 0.00003 2.07481 R33 2.07777 0.00006 0.00029 -0.00026 0.00003 2.07780 R34 2.06338 -0.00020 -0.00033 -0.00001 -0.00035 2.06303 A1 2.24561 0.00017 0.00091 -0.00038 0.00055 2.24616 A2 2.03209 -0.00005 -0.00013 0.00001 -0.00010 2.03199 A3 2.00135 -0.00012 -0.00060 0.00022 -0.00036 2.00099 A4 2.30154 0.00042 0.00094 -0.00012 0.00082 2.30235 A5 2.00524 0.00007 -0.00035 -0.00018 -0.00053 2.00471 A6 1.97078 -0.00025 -0.00085 0.00019 -0.00066 1.97011 A7 1.90462 -0.00002 0.00013 0.00024 0.00041 1.90503 A8 1.87486 0.00072 0.00001 -0.00046 -0.00039 1.87448 A9 2.04955 -0.00034 0.00017 0.00042 0.00069 2.05024 A10 1.81286 0.00197 -0.00114 -0.00003 -0.00123 1.81163 A11 1.91361 -0.00155 0.00093 0.00064 0.00158 1.91519 A12 1.89322 -0.00042 -0.00049 -0.00091 -0.00139 1.89183 A13 1.92510 0.00007 0.00009 0.00002 0.00012 1.92521 A14 1.95485 -0.00002 -0.00028 0.00005 -0.00024 1.95461 A15 1.94916 -0.00010 -0.00010 -0.00007 -0.00016 1.94900 A16 1.88371 0.00000 0.00029 -0.00019 0.00010 1.88381 A17 1.86967 0.00003 -0.00003 0.00007 0.00004 1.86971 A18 1.87789 0.00004 0.00004 0.00012 0.00017 1.87806 A19 1.90574 -0.00013 0.00012 -0.00007 0.00000 1.90574 A20 2.00401 0.00015 0.00139 0.00069 0.00209 2.00610 A21 1.88836 -0.00003 -0.00084 -0.00098 -0.00178 1.88658 A22 1.90804 0.00011 0.00034 -0.00049 -0.00023 1.90781 A23 1.90944 0.00003 0.00040 0.00043 0.00090 1.91034 A24 1.84594 -0.00014 -0.00144 0.00044 -0.00101 1.84492 A25 1.94048 0.00003 0.00011 -0.00009 0.00003 1.94051 A26 1.92391 0.00001 0.00025 -0.00014 0.00010 1.92401 A27 1.95986 -0.00004 -0.00076 0.00057 -0.00018 1.95968 A28 1.88557 0.00003 0.00001 -0.00038 -0.00037 1.88520 A29 1.88093 -0.00002 -0.00021 0.00014 -0.00004 1.88088 A30 1.87004 -0.00002 0.00060 -0.00014 0.00046 1.87050 A31 1.89952 -0.00003 -0.00143 0.00013 -0.00130 1.89822 A32 1.96544 -0.00005 -0.00045 0.00024 -0.00022 1.96523 A33 1.96425 0.00005 0.00130 -0.00014 0.00116 1.96541 A34 1.87291 0.00001 -0.00026 -0.00020 -0.00048 1.87244 A35 1.87852 -0.00005 -0.00037 0.00017 -0.00019 1.87833 A36 1.87917 0.00007 0.00115 -0.00020 0.00095 1.88012 A37 2.10732 0.00003 -0.00044 -0.00053 -0.00097 2.10635 A38 2.13064 -0.00009 0.00034 0.00058 0.00092 2.13156 A39 2.04521 0.00007 0.00010 -0.00005 0.00004 2.04525 A40 2.12302 -0.00006 -0.00006 0.00006 0.00000 2.12303 A41 2.09169 0.00000 0.00007 -0.00003 0.00004 2.09174 A42 2.06846 0.00005 -0.00001 -0.00003 -0.00005 2.06842 A43 2.09397 0.00000 0.00000 -0.00003 -0.00004 2.09393 A44 2.09354 0.00000 -0.00006 0.00007 0.00001 2.09355 A45 2.09567 0.00001 0.00006 -0.00003 0.00003 2.09570 A46 2.08690 0.00002 0.00003 0.00000 0.00003 2.08692 A47 2.09790 -0.00001 0.00006 -0.00008 -0.00002 2.09788 A48 2.09839 0.00000 -0.00009 0.00008 -0.00001 2.09838 A49 2.09522 -0.00002 -0.00001 0.00003 0.00003 2.09525 A50 2.09533 0.00002 0.00004 0.00002 0.00005 2.09539 A51 2.09263 0.00000 -0.00003 -0.00005 -0.00008 2.09255 A52 2.12204 0.00000 -0.00005 -0.00001 -0.00006 2.12198 A53 2.09038 -0.00006 -0.00006 0.00008 0.00001 2.09040 A54 2.07076 0.00006 0.00012 -0.00007 0.00005 2.07081 A55 1.92205 -0.00005 -0.00051 0.00001 -0.00051 1.92154 A56 1.95542 -0.00008 -0.00045 0.00036 -0.00009 1.95533 A57 1.96152 0.00003 0.00032 -0.00021 0.00012 1.96164 A58 1.85610 0.00004 -0.00034 0.00016 -0.00018 1.85592 A59 1.87849 -0.00001 0.00014 0.00001 0.00015 1.87865 A60 1.88558 0.00008 0.00084 -0.00032 0.00052 1.88609 D1 0.18606 -0.00129 -0.00103 0.00264 0.00161 0.18767 D2 -3.07944 0.00139 -0.00400 0.00148 -0.00252 -3.08196 D3 -3.05921 -0.00127 0.00193 0.00081 0.00274 -3.05647 D4 -0.04153 0.00142 -0.00104 -0.00035 -0.00140 -0.04292 D5 2.24914 0.00008 0.01259 -0.00275 0.00983 2.25898 D6 -1.97202 0.00004 0.01155 -0.00233 0.00922 -1.96280 D7 0.15499 0.00012 0.01255 -0.00264 0.00991 0.16490 D8 -0.79029 0.00005 0.00965 -0.00094 0.00871 -0.78158 D9 1.27174 0.00002 0.00861 -0.00051 0.00810 1.27983 D10 -2.88445 0.00009 0.00961 -0.00082 0.00879 -2.87566 D11 -1.30900 0.00538 0.00000 0.00000 0.00000 -1.30900 D12 3.01928 0.00274 0.00125 0.00015 0.00142 3.02070 D13 0.88156 0.00295 0.00167 0.00144 0.00310 0.88466 D14 1.95461 0.00272 0.00291 0.00117 0.00407 1.95868 D15 -0.00030 0.00008 0.00416 0.00132 0.00549 0.00519 D16 -2.13801 0.00029 0.00457 0.00260 0.00717 -2.13085 D17 0.92637 0.00044 0.00174 -0.00256 -0.00079 0.92558 D18 3.02480 0.00047 0.00198 -0.00275 -0.00075 3.02406 D19 -1.15066 0.00042 0.00177 -0.00261 -0.00081 -1.15147 D20 -1.09025 -0.00077 0.00212 -0.00262 -0.00052 -1.09077 D21 1.00819 -0.00074 0.00236 -0.00282 -0.00048 1.00771 D22 3.11591 -0.00078 0.00215 -0.00268 -0.00054 3.11537 D23 -3.12505 0.00021 0.00184 -0.00293 -0.00110 -3.12615 D24 -1.02661 0.00024 0.00208 -0.00313 -0.00106 -1.02767 D25 1.08111 0.00020 0.00187 -0.00299 -0.00113 1.07999 D26 0.68762 0.00083 0.01155 0.00405 0.01569 0.70331 D27 -1.46196 0.00067 0.01026 0.00426 0.01449 -1.44747 D28 2.76440 0.00078 0.01181 0.00397 0.01573 2.78013 D29 2.87372 -0.00085 0.01288 0.00530 0.01822 2.89194 D30 0.72415 -0.00100 0.01159 0.00550 0.01702 0.74117 D31 -1.33268 -0.00090 0.01314 0.00521 0.01826 -1.31441 D32 -1.44066 0.00045 0.01162 0.00511 0.01685 -1.42381 D33 2.69295 0.00030 0.01033 0.00532 0.01565 2.70860 D34 0.63612 0.00041 0.01188 0.00502 0.01689 0.65301 D35 3.09178 -0.00012 0.01014 -0.00734 0.00286 3.09464 D36 -1.10084 -0.00006 0.01038 -0.00795 0.00248 -1.09836 D37 0.98279 -0.00010 0.01080 -0.00786 0.00301 0.98581 D38 -0.98574 0.00006 0.01225 -0.00685 0.00534 -0.98040 D39 1.10482 0.00012 0.01248 -0.00747 0.00497 1.10979 D40 -3.09473 0.00008 0.01290 -0.00737 0.00550 -3.08923 D41 1.02815 -0.00003 0.01089 -0.00636 0.00450 1.03264 D42 3.11871 0.00003 0.01112 -0.00698 0.00412 3.12283 D43 -1.08084 -0.00001 0.01155 -0.00688 0.00465 -1.07619 D44 -2.81731 0.00008 -0.00300 -0.00909 -0.01205 -2.82936 D45 -0.74287 0.00004 -0.00457 -0.00911 -0.01364 -0.75651 D46 1.38519 0.00013 -0.00242 -0.00930 -0.01168 1.37351 D47 1.31754 0.00005 -0.00426 -0.00911 -0.01338 1.30416 D48 -2.89121 0.00001 -0.00584 -0.00913 -0.01496 -2.90617 D49 -0.76315 0.00010 -0.00369 -0.00932 -0.01300 -0.77615 D50 -0.73665 0.00003 -0.00411 -0.00961 -0.01376 -0.75041 D51 1.33779 -0.00001 -0.00568 -0.00963 -0.01535 1.32244 D52 -2.81734 0.00008 -0.00353 -0.00982 -0.01338 -2.83072 D53 1.35179 0.00004 -0.01397 -0.01018 -0.02414 1.32765 D54 -1.79646 0.00005 -0.01539 -0.00960 -0.02498 -1.82144 D55 -2.85695 -0.00011 -0.01412 -0.01059 -0.02467 -2.88163 D56 0.27798 -0.00010 -0.01554 -0.01001 -0.02551 0.25246 D57 -0.80371 -0.00004 -0.01430 -0.01070 -0.02505 -0.82875 D58 2.33123 -0.00003 -0.01572 -0.01013 -0.02589 2.30534 D59 3.14112 0.00001 -0.00166 0.00030 -0.00136 3.13976 D60 0.00348 -0.00001 -0.00159 -0.00041 -0.00200 0.00148 D61 0.00587 0.00000 -0.00031 -0.00025 -0.00056 0.00531 D62 -3.13176 -0.00002 -0.00024 -0.00097 -0.00120 -3.13297 D63 -3.13790 -0.00001 0.00170 -0.00033 0.00137 -3.13653 D64 0.00052 -0.00002 0.00164 -0.00016 0.00148 0.00200 D65 -0.00274 0.00000 0.00033 0.00022 0.00055 -0.00219 D66 3.13568 -0.00001 0.00027 0.00040 0.00067 3.13634 D67 -0.00453 0.00000 0.00003 0.00010 0.00013 -0.00441 D68 3.14100 -0.00001 0.00003 -0.00008 -0.00005 3.14095 D69 3.13315 0.00002 -0.00004 0.00080 0.00076 3.13391 D70 -0.00450 0.00002 -0.00005 0.00063 0.00058 -0.00391 D71 -0.00013 0.00000 0.00025 0.00010 0.00034 0.00021 D72 -3.13881 0.00000 0.00002 -0.00002 0.00001 -3.13880 D73 3.13751 0.00000 0.00025 0.00027 0.00052 3.13803 D74 -0.00116 0.00000 0.00003 0.00016 0.00018 -0.00098 D75 0.00320 0.00000 -0.00023 -0.00012 -0.00035 0.00285 D76 -3.13722 0.00000 -0.00017 -0.00031 -0.00048 -3.13770 D77 -3.14131 0.00000 -0.00001 -0.00001 -0.00002 -3.14133 D78 0.00145 0.00000 0.00005 -0.00019 -0.00015 0.00131 D79 -0.00172 0.00000 -0.00007 -0.00004 -0.00011 -0.00183 D80 -3.14017 0.00001 0.00000 -0.00021 -0.00022 -3.14039 D81 3.13870 0.00000 -0.00012 0.00014 0.00002 3.13872 D82 0.00025 0.00000 -0.00006 -0.00003 -0.00009 0.00016 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.069938 0.001800 NO RMS Displacement 0.022431 0.001200 NO Predicted change in Energy=-1.122713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004404 -0.046010 0.078441 2 6 0 1.141343 -0.402299 0.693043 3 6 0 2.053180 0.343952 1.659623 4 1 0 2.638662 1.092340 1.099900 5 6 0 3.125064 -0.665935 2.161740 6 1 0 3.623952 -1.146564 1.310410 7 1 0 3.891743 -0.180036 2.770601 8 1 0 2.677382 -1.464569 2.766942 9 14 0 1.229781 1.177617 3.200937 10 6 0 -0.103491 0.026279 3.892907 11 1 0 -0.559395 0.446435 4.797052 12 1 0 -0.896401 -0.123734 3.152025 13 1 0 0.293228 -0.963495 4.147295 14 6 0 0.474400 2.890553 2.877282 15 1 0 0.331727 3.400237 3.837654 16 1 0 1.122221 3.527591 2.263497 17 1 0 -0.500293 2.833956 2.384517 18 6 0 2.576188 1.448926 4.515018 19 6 0 3.510819 2.493959 4.381279 20 6 0 4.506027 2.712562 5.334893 21 6 0 4.588881 1.887626 6.458429 22 6 0 3.672416 0.847731 6.618275 23 6 0 2.682081 0.634325 5.656791 24 1 0 1.978919 -0.182049 5.804814 25 1 0 3.727430 0.202804 7.492004 26 1 0 5.361019 2.056204 7.204845 27 1 0 5.213934 3.527428 5.203785 28 1 0 3.463646 3.155975 3.518181 29 6 0 -0.627601 1.314444 -0.013271 30 1 0 -0.870314 1.547993 -1.058271 31 1 0 -1.574248 1.367852 0.543475 32 1 0 0.028661 2.103810 0.358282 33 1 0 -0.492674 -0.819042 -0.508959 34 1 0 1.421896 -1.450221 0.568027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340637 0.000000 3 C 2.617191 1.524013 0.000000 4 H 3.046068 2.154401 1.102798 0.000000 5 C 3.803020 2.482282 1.555934 2.110835 0.000000 6 H 3.978705 2.664286 2.193379 2.455159 1.097568 7 H 4.730443 3.454034 2.211143 2.445485 1.092980 8 H 4.047858 2.790858 2.210550 3.052591 1.097499 9 Si 3.570545 2.965381 1.936139 2.531121 2.840900 10 C 3.816677 3.460118 3.120850 4.056695 3.728226 11 H 4.777621 4.522802 4.084056 4.930892 4.664491 12 H 3.203812 3.205713 3.338567 4.264590 4.176941 13 H 4.181001 3.600846 3.315926 4.360520 3.471350 14 C 4.083847 4.007316 3.234257 3.328165 4.492953 15 H 5.110327 5.000334 4.128935 4.259535 5.210104 16 H 4.335275 4.232107 3.371484 3.095803 4.648376 17 H 3.723830 4.003673 3.639481 3.812677 5.044015 18 C 5.341547 4.482556 3.106089 3.434252 3.211202 19 C 6.104163 5.254123 3.762267 3.673233 3.880733 20 C 7.450142 6.524587 5.013421 4.903809 4.836342 21 C 8.090774 7.097109 5.642805 5.757575 5.208164 22 C 7.551325 6.563328 5.240606 5.619693 4.738300 23 C 6.225014 5.299741 4.056746 4.580056 3.755302 24 H 6.058759 5.184616 4.179091 4.918897 3.849647 25 H 8.299623 7.299305 6.069572 6.544897 5.434084 26 H 9.159599 8.139623 6.680052 6.753563 6.151621 27 H 8.134975 7.237095 5.717165 5.422504 5.585849 28 H 5.835313 5.102530 3.653919 3.284398 4.069590 29 C 1.502889 2.564225 3.305604 3.457883 4.768131 30 H 2.144317 3.304165 4.169350 4.144664 5.588649 31 H 2.169655 3.245033 3.930953 4.258418 5.370159 32 H 2.168092 2.762373 2.981487 2.895716 4.528980 33 H 1.090736 2.070868 3.540717 4.005880 4.499345 34 H 2.054455 1.092008 2.192980 2.868454 2.460856 6 7 8 9 10 6 H 0.000000 7 H 1.771453 0.000000 8 H 1.765957 1.767685 0.000000 9 Si 3.835096 3.019015 3.043854 0.000000 10 C 4.683874 4.155000 3.350176 1.892621 0.000000 11 H 5.674038 4.930679 4.272003 2.506663 1.096293 12 H 4.987115 4.803643 3.836412 2.493302 1.095499 13 H 4.378944 3.931718 2.800115 2.521326 1.096244 14 C 5.354725 4.595447 4.881843 1.899869 3.093464 15 H 6.156225 5.160492 5.505893 2.480313 3.402361 16 H 5.386535 4.655525 5.252965 2.532340 4.051732 17 H 5.831607 5.340711 5.359215 2.530446 3.211813 18 C 4.254866 2.725287 3.399185 1.900850 3.097035 19 C 4.764078 3.144779 4.355530 2.886019 4.403543 20 C 5.645120 3.914085 5.233234 4.200431 5.526581 21 C 6.053057 4.285009 5.340236 4.732750 5.662585 22 C 5.670361 3.988609 4.601043 4.213490 4.728624 23 C 4.790585 3.233660 3.571639 2.904404 3.352673 24 H 4.882222 3.586830 3.370664 3.031514 2.834646 25 H 6.328001 4.739747 5.119467 5.059819 5.259335 26 H 6.929610 5.179002 6.268392 5.819822 6.704506 27 H 6.287497 4.627511 6.106745 5.040485 6.500112 28 H 4.838573 3.445448 4.746788 3.000783 4.760239 29 C 5.087671 5.514335 5.135699 3.714797 4.146358 30 H 5.750628 6.350082 6.024445 4.763237 5.236201 31 H 5.825097 6.101894 5.571603 3.867928 3.896362 32 H 4.939392 5.094962 5.054769 3.221988 4.102094 33 H 4.512647 5.512437 4.604073 4.551574 4.499162 34 H 2.343585 3.544693 2.532129 3.724870 3.944830 11 12 13 14 15 11 H 0.000000 12 H 1.773352 0.000000 13 H 1.771173 1.763796 0.000000 14 C 3.275356 3.322725 4.061950 0.000000 15 H 3.231020 3.794306 4.374874 1.096562 0.000000 16 H 4.329002 4.265735 4.940221 1.096459 1.766089 17 H 3.394713 3.081218 4.261185 1.093640 1.767636 18 C 3.303999 4.048442 3.341692 3.029518 3.050254 19 C 4.575136 5.271335 4.728809 3.411617 3.350149 20 C 5.575223 6.480411 5.715896 4.724992 4.487695 21 C 5.598388 6.713136 5.650033 5.546118 5.223008 22 C 4.624513 5.816590 4.561271 5.328739 5.040570 23 C 3.358812 4.433288 3.246264 4.205959 4.060012 24 H 2.802430 3.912564 2.489896 4.502766 4.406329 25 H 5.069417 6.349949 4.933668 6.253147 5.925255 26 H 6.590913 7.767418 6.644525 6.580500 6.199854 27 H 6.556621 7.407894 6.745214 5.318027 5.071336 28 H 5.016171 5.468142 5.236160 3.068679 3.157633 29 C 4.888486 3.487078 4.831898 3.471862 4.483354 30 H 5.966147 4.530116 5.895704 4.370275 5.370828 31 H 4.468987 3.080396 4.680829 3.458646 4.314504 32 H 4.774450 3.690893 4.882107 2.676380 3.725399 33 H 5.455239 3.748234 4.724321 5.114973 6.113509 34 H 5.040582 3.716332 3.784436 5.007268 5.950284 16 17 18 19 20 16 H 0.000000 17 H 1.768708 0.000000 18 C 3.391787 3.990248 0.000000 19 C 3.355413 4.493515 1.408374 0.000000 20 C 4.641971 5.812289 2.448112 1.395567 0.000000 21 C 5.683720 6.587260 2.832002 2.417521 1.396322 22 C 5.713951 6.267480 2.446802 2.782146 2.412379 23 C 4.724256 5.066918 1.406568 2.402494 2.783786 24 H 5.199643 5.190492 2.163419 3.396203 3.871159 25 H 6.721503 7.133234 3.426459 3.869486 3.399738 26 H 6.674527 7.628594 3.919087 3.404027 2.158364 27 H 5.038592 6.409491 3.428159 2.155267 1.087349 28 H 2.682276 4.135421 2.166860 1.088773 2.140938 29 C 3.625407 2.841569 5.548671 6.150597 7.543987 30 H 4.350075 3.693698 6.553606 7.048254 8.434087 31 H 3.859261 2.586943 5.745071 6.469526 7.857206 32 H 2.617799 2.217777 4.919067 5.334992 6.721908 33 H 5.402557 4.660113 6.308878 7.135710 8.462260 34 H 5.267167 5.034742 5.031519 5.870354 7.040146 21 22 23 24 25 21 C 0.000000 22 C 1.395292 0.000000 23 C 2.418527 1.396695 0.000000 24 H 3.394506 2.142451 1.087573 0.000000 25 H 2.156154 1.087363 2.155683 2.460084 0.000000 26 H 1.087085 2.157742 3.405132 4.290509 2.487200 27 H 2.157260 3.399682 3.871116 4.958506 4.301018 28 H 3.394100 3.870679 3.397530 4.309931 4.958030 29 C 8.332054 7.917409 6.600466 6.548553 8.748210 30 H 9.296179 8.947409 7.651559 7.629752 9.800815 31 H 8.558096 8.043706 6.693310 6.535202 8.817435 32 H 7.619326 7.351340 6.105261 6.220399 8.257402 33 H 9.038404 8.421614 7.085747 6.810159 9.103233 34 H 7.474481 6.852075 5.641712 5.416870 7.482609 26 27 28 29 30 26 H 0.000000 27 H 2.488046 0.000000 28 H 4.289640 2.458200 0.000000 29 C 9.408240 8.138704 5.709702 0.000000 30 H 10.361799 8.952630 6.504824 1.097944 0.000000 31 H 9.640830 8.512442 6.117731 1.099527 1.758854 32 H 8.678233 7.238276 4.784468 1.091710 1.767403 33 H 10.101264 9.170203 6.904425 2.194464 2.459108 34 H 8.476973 7.787606 5.838596 3.490232 4.109545 31 32 33 34 31 H 0.000000 32 H 1.773485 0.000000 33 H 2.657051 3.093050 0.000000 34 H 4.113273 3.823118 2.285578 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073409 0.3359534 0.3226624 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 982.3332323708 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000598 -0.000408 0.000164 Rot= 1.000000 -0.000016 -0.000073 -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) = -796.929717287 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 0.003896065 0.002573519 -0.005712432 2 6 -0.007366601 -0.002897376 0.009263231 3 6 0.008705714 -0.004419904 -0.004604341 4 1 -0.005051268 0.004807038 0.001102334 5 6 -0.000027586 0.000069465 -0.000005783 6 1 -0.000008202 -0.000039257 0.000012390 7 1 -0.000022145 -0.000013701 -0.000058344 8 1 -0.000101107 -0.000056156 0.000139066 9 14 -0.000149986 -0.000006997 -0.000041805 10 6 0.000038223 0.000038138 -0.000048564 11 1 0.000018360 -0.000042216 0.000050048 12 1 0.000057787 -0.000054823 -0.000012215 13 1 0.000030105 -0.000114452 0.000005620 14 6 -0.000184520 -0.000101121 -0.000008132 15 1 0.000075192 0.000016767 0.000028511 16 1 0.000095785 0.000034845 -0.000130515 17 1 0.000045738 0.000003759 0.000182041 18 6 0.000027710 0.000098290 0.000030319 19 6 0.000014843 0.000037090 -0.000004753 20 6 0.000005752 -0.000013645 -0.000010115 21 6 -0.000016925 -0.000046154 0.000015350 22 6 0.000014216 0.000007561 0.000006428 23 6 -0.000032223 0.000009340 -0.000026245 24 1 -0.000040658 0.000045234 -0.000054427 25 1 0.000000336 -0.000002156 -0.000000799 26 1 0.000003844 0.000006448 -0.000002651 27 1 -0.000001857 0.000000802 0.000001303 28 1 -0.000005915 -0.000000411 -0.000048419 29 6 0.000017841 0.000069030 -0.000074152 30 1 -0.000018270 -0.000009472 0.000007437 31 1 0.000001812 -0.000031414 0.000054978 32 1 0.000007512 0.000019284 -0.000049527 33 1 0.000015899 0.000001561 -0.000012334 34 1 -0.000045471 0.000011084 0.000006497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009263231 RMS 0.001903368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005501737 RMS 0.000665709 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 3 4 5 6 7 9 10 11 DE= -1.87D-05 DEPred=-1.12D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 8.9406D-01 2.8014D-01 Trust test= 1.66D+00 RLast= 9.34D-02 DXMaxT set to 5.32D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00109 0.00199 0.00227 0.00255 Eigenvalues --- 0.00335 0.01158 0.01307 0.01976 0.02029 Eigenvalues --- 0.02066 0.02140 0.02178 0.02282 0.02397 Eigenvalues --- 0.02409 0.02511 0.02530 0.02997 0.03321 Eigenvalues --- 0.03472 0.03686 0.04045 0.04256 0.04620 Eigenvalues --- 0.05071 0.05244 0.05332 0.05448 0.05527 Eigenvalues --- 0.06799 0.07391 0.08691 0.09218 0.11872 Eigenvalues --- 0.12211 0.12714 0.13193 0.13433 0.13599 Eigenvalues --- 0.13691 0.14366 0.14446 0.14562 0.15188 Eigenvalues --- 0.15344 0.15658 0.15930 0.15986 0.16027 Eigenvalues --- 0.16156 0.16288 0.16637 0.16929 0.17177 Eigenvalues --- 0.17316 0.18659 0.19425 0.19986 0.20239 Eigenvalues --- 0.21703 0.21853 0.22026 0.23377 0.27577 Eigenvalues --- 0.31069 0.32575 0.33636 0.33715 0.33800 Eigenvalues --- 0.33882 0.33945 0.34035 0.34060 0.34181 Eigenvalues --- 0.34224 0.34483 0.34589 0.34755 0.34792 Eigenvalues --- 0.34943 0.35105 0.35129 0.35143 0.35158 Eigenvalues --- 0.35224 0.35337 0.35654 0.41529 0.41694 Eigenvalues --- 0.45535 0.45776 0.46724 0.58104 0.69937 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 8.92D-07 Eigenvector: D58 D56 D57 D54 D55 1 0.27488 0.26680 0.26370 0.25633 0.25561 D53 D31 D29 D30 D34 1 0.24515 -0.21881 -0.21871 -0.21266 -0.20143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.00519453D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06835 0.73288 -1.57404 0.51249 -0.73967 Iteration 1 RMS(Cart)= 0.13921248 RMS(Int)= 0.00271874 Iteration 2 RMS(Cart)= 0.00599028 RMS(Int)= 0.00002936 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00002908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002908 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53344 0.00002 0.00031 0.00021 0.00052 2.53395 R2 2.84005 0.00004 -0.00025 0.00033 0.00009 2.84014 R3 2.06119 0.00000 0.00035 -0.00008 0.00027 2.06146 R4 2.87997 0.00001 0.00111 -0.00045 0.00066 2.88063 R5 2.06360 -0.00002 0.00008 0.00007 0.00015 2.06375 R6 2.08399 0.00002 -0.00042 0.00002 -0.00040 2.08359 R7 2.94029 -0.00006 0.00218 -0.00002 0.00216 2.94245 R8 3.65877 -0.00009 -0.00400 -0.00167 -0.00567 3.65310 R9 2.07410 0.00000 -0.00024 0.00001 -0.00023 2.07387 R10 2.06543 -0.00005 0.00015 -0.00005 0.00010 2.06553 R11 2.07397 0.00016 -0.00017 0.00001 -0.00016 2.07381 R12 3.57654 0.00000 -0.00051 0.00041 -0.00009 3.57644 R13 3.59023 -0.00007 -0.00142 -0.00076 -0.00218 3.58805 R14 3.59209 -0.00007 -0.00085 -0.00006 -0.00091 3.59117 R15 2.07169 0.00002 0.00014 -0.00003 0.00011 2.07180 R16 2.07019 -0.00003 0.00028 0.00002 0.00030 2.07049 R17 2.07160 0.00012 -0.00032 0.00001 -0.00031 2.07129 R18 2.07220 0.00002 0.00030 0.00025 0.00055 2.07275 R19 2.07201 0.00015 -0.00027 0.00018 -0.00009 2.07192 R20 2.06668 -0.00012 -0.00024 -0.00033 -0.00057 2.06611 R21 2.66144 0.00000 0.00004 0.00051 0.00054 2.66198 R22 2.65803 -0.00011 -0.00012 -0.00044 -0.00056 2.65747 R23 2.63724 0.00001 0.00000 -0.00041 -0.00041 2.63683 R24 2.05748 0.00004 0.00032 0.00026 0.00059 2.05807 R25 2.63867 0.00005 0.00003 0.00036 0.00039 2.63906 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63672 -0.00001 0.00000 -0.00036 -0.00037 2.63635 R28 2.05429 0.00000 -0.00001 -0.00001 -0.00002 2.05428 R29 2.63937 -0.00001 0.00014 0.00040 0.00054 2.63991 R30 2.05482 0.00000 0.00001 0.00000 0.00001 2.05483 R31 2.05521 -0.00002 -0.00002 -0.00009 -0.00011 2.05511 R32 2.07481 -0.00001 0.00041 -0.00002 0.00039 2.07520 R33 2.07780 0.00002 0.00023 -0.00042 -0.00020 2.07761 R34 2.06303 0.00000 -0.00117 0.00000 -0.00117 2.06186 A1 2.24616 0.00006 0.00284 0.00109 0.00394 2.25010 A2 2.03199 -0.00003 -0.00071 -0.00082 -0.00152 2.03047 A3 2.00099 -0.00003 -0.00267 -0.00012 -0.00278 1.99821 A4 2.30235 0.00017 0.00247 0.00196 0.00436 2.30671 A5 2.00471 0.00018 -0.00194 -0.00109 -0.00311 2.00160 A6 1.97011 -0.00009 -0.00207 -0.00082 -0.00295 1.96716 A7 1.90503 -0.00001 0.00333 -0.00067 0.00259 1.90762 A8 1.87448 0.00083 -0.00196 0.00018 -0.00169 1.87279 A9 2.05024 -0.00045 0.00202 0.00236 0.00440 2.05464 A10 1.81163 0.00202 -0.00600 0.00022 -0.00579 1.80584 A11 1.91519 -0.00157 0.01058 -0.00050 0.00998 1.92517 A12 1.89183 -0.00043 -0.00967 -0.00183 -0.01146 1.88037 A13 1.92521 0.00005 -0.00023 0.00057 0.00033 1.92555 A14 1.95461 -0.00001 -0.00051 -0.00026 -0.00077 1.95384 A15 1.94900 -0.00008 -0.00023 -0.00043 -0.00066 1.94834 A16 1.88381 -0.00001 0.00012 -0.00031 -0.00019 1.88362 A17 1.86971 0.00002 -0.00049 0.00039 -0.00011 1.86960 A18 1.87806 0.00002 0.00138 0.00006 0.00144 1.87950 A19 1.90574 -0.00016 -0.00606 0.00105 -0.00506 1.90068 A20 2.00610 0.00012 0.01453 0.00199 0.01655 2.02265 A21 1.88658 0.00000 -0.00694 -0.00278 -0.00966 1.87692 A22 1.90781 0.00012 -0.00561 0.00173 -0.00398 1.90383 A23 1.91034 0.00003 0.00592 0.00093 0.00689 1.91722 A24 1.84492 -0.00011 -0.00161 -0.00310 -0.00467 1.84025 A25 1.94051 0.00005 0.00172 0.00037 0.00209 1.94260 A26 1.92401 -0.00001 -0.00420 0.00157 -0.00264 1.92137 A27 1.95968 -0.00002 0.00150 -0.00091 0.00061 1.96029 A28 1.88520 0.00003 -0.00164 -0.00064 -0.00230 1.88290 A29 1.88088 -0.00003 0.00018 -0.00022 -0.00001 1.88087 A30 1.87050 -0.00003 0.00240 -0.00022 0.00218 1.87268 A31 1.89822 -0.00004 -0.00638 -0.00202 -0.00841 1.88981 A32 1.96523 -0.00005 0.00237 -0.00205 0.00028 1.96551 A33 1.96541 0.00003 0.00100 0.00426 0.00525 1.97066 A34 1.87244 0.00003 -0.00084 -0.00107 -0.00195 1.87049 A35 1.87833 0.00000 0.00030 0.00019 0.00052 1.87885 A36 1.88012 0.00005 0.00345 0.00056 0.00399 1.88411 A37 2.10635 0.00010 -0.00125 -0.00220 -0.00346 2.10289 A38 2.13156 -0.00017 0.00090 0.00218 0.00307 2.13463 A39 2.04525 0.00007 0.00032 0.00002 0.00034 2.04559 A40 2.12303 -0.00007 -0.00018 0.00003 -0.00015 2.12287 A41 2.09174 0.00001 0.00052 -0.00012 0.00040 2.09214 A42 2.06842 0.00006 -0.00034 0.00010 -0.00024 2.06817 A43 2.09393 0.00000 -0.00003 -0.00005 -0.00008 2.09385 A44 2.09355 0.00000 -0.00010 0.00014 0.00003 2.09358 A45 2.09570 0.00000 0.00014 -0.00009 0.00005 2.09575 A46 2.08692 0.00001 0.00013 0.00001 0.00013 2.08706 A47 2.09788 -0.00001 -0.00002 -0.00015 -0.00017 2.09771 A48 2.09838 0.00000 -0.00010 0.00014 0.00004 2.09842 A49 2.09525 -0.00003 -0.00002 0.00007 0.00005 2.09529 A50 2.09539 0.00002 -0.00006 0.00018 0.00012 2.09551 A51 2.09255 0.00001 0.00008 -0.00024 -0.00017 2.09238 A52 2.12198 0.00001 -0.00021 -0.00007 -0.00028 2.12170 A53 2.09040 -0.00008 -0.00041 0.00013 -0.00028 2.09011 A54 2.07081 0.00007 0.00063 -0.00006 0.00056 2.07137 A55 1.92154 0.00001 -0.00315 0.00035 -0.00281 1.91873 A56 1.95533 -0.00007 -0.00061 -0.00034 -0.00095 1.95438 A57 1.96164 0.00004 0.00132 0.00022 0.00154 1.96318 A58 1.85592 0.00003 -0.00119 0.00036 -0.00084 1.85508 A59 1.87865 -0.00002 0.00078 0.00013 0.00092 1.87957 A60 1.88609 0.00002 0.00284 -0.00070 0.00214 1.88823 D1 0.18767 -0.00134 0.01877 -0.00332 0.01545 0.20312 D2 -3.08196 0.00144 0.00102 -0.00286 -0.00184 -3.08380 D3 -3.05647 -0.00135 0.01220 -0.00136 0.01084 -3.04563 D4 -0.04292 0.00143 -0.00555 -0.00091 -0.00646 -0.04938 D5 2.25898 0.00003 -0.01509 0.01137 -0.00372 2.25525 D6 -1.96280 0.00003 -0.01902 0.01183 -0.00719 -1.96999 D7 0.16490 0.00003 -0.01479 0.01082 -0.00397 0.16093 D8 -0.78158 0.00004 -0.00870 0.00948 0.00077 -0.78081 D9 1.27983 0.00004 -0.01263 0.00993 -0.00270 1.27713 D10 -2.87566 0.00004 -0.00840 0.00893 0.00052 -2.87514 D11 -1.30900 0.00550 0.00000 0.00000 0.00000 -1.30900 D12 3.02070 0.00275 0.00635 -0.00002 0.00634 3.02704 D13 0.88466 0.00296 0.01923 0.00061 0.01983 0.90449 D14 1.95868 0.00275 0.01748 -0.00042 0.01706 1.97573 D15 0.00519 0.00000 0.02383 -0.00044 0.02339 0.02858 D16 -2.13085 0.00021 0.03671 0.00018 0.03689 -2.09396 D17 0.92558 0.00049 0.00807 -0.00684 0.00123 0.92681 D18 3.02406 0.00051 0.00772 -0.00701 0.00072 3.02477 D19 -1.15147 0.00048 0.00898 -0.00742 0.00157 -1.14990 D20 -1.09077 -0.00078 0.00794 -0.00626 0.00169 -1.08908 D21 1.00771 -0.00076 0.00760 -0.00643 0.00118 1.00889 D22 3.11537 -0.00080 0.00886 -0.00684 0.00203 3.11740 D23 -3.12615 0.00020 0.00315 -0.00499 -0.00186 -3.12801 D24 -1.02767 0.00022 0.00281 -0.00516 -0.00237 -1.03005 D25 1.07999 0.00019 0.00407 -0.00557 -0.00152 1.07847 D26 0.70331 0.00090 0.08048 0.02530 0.10583 0.80914 D27 -1.44747 0.00077 0.08244 0.02077 0.10312 -1.34435 D28 2.78013 0.00084 0.08038 0.02540 0.10571 2.88585 D29 2.89194 -0.00089 0.09623 0.02584 0.12217 3.01411 D30 0.74117 -0.00101 0.09819 0.02130 0.11945 0.86063 D31 -1.31441 -0.00094 0.09612 0.02594 0.12205 -1.19236 D32 -1.42381 0.00046 0.08934 0.02487 0.11431 -1.30950 D33 2.70860 0.00034 0.09130 0.02034 0.11160 2.82020 D34 0.65301 0.00041 0.08923 0.02497 0.11419 0.76721 D35 3.09464 -0.00009 0.01950 0.00318 0.02274 3.11738 D36 -1.09836 -0.00003 0.01576 0.00364 0.01947 -1.07888 D37 0.98581 -0.00008 0.01693 0.00384 0.02084 1.00665 D38 -0.98040 0.00003 0.02984 0.00763 0.03740 -0.94300 D39 1.10979 0.00009 0.02610 0.00809 0.03414 1.14393 D40 -3.08923 0.00004 0.02726 0.00829 0.03551 -3.05373 D41 1.03264 -0.00002 0.02804 0.00539 0.03340 1.06604 D42 3.12283 0.00004 0.02430 0.00585 0.03013 -3.13022 D43 -1.07619 -0.00001 0.02546 0.00605 0.03150 -1.04469 D44 -2.82936 0.00005 -0.03284 -0.02673 -0.05955 -2.88890 D45 -0.75651 0.00003 -0.03669 -0.03066 -0.06731 -0.82382 D46 1.37351 0.00007 -0.02962 -0.02826 -0.05783 1.31569 D47 1.30416 0.00008 -0.03080 -0.03091 -0.06171 1.24245 D48 -2.90617 0.00006 -0.03464 -0.03484 -0.06948 -2.97565 D49 -0.77615 0.00010 -0.02757 -0.03244 -0.05999 -0.83615 D50 -0.75041 0.00004 -0.03403 -0.03117 -0.06527 -0.81567 D51 1.32244 0.00002 -0.03788 -0.03511 -0.07303 1.24941 D52 -2.83072 0.00006 -0.03080 -0.03271 -0.06355 -2.89427 D53 1.32765 0.00005 -0.07615 -0.05127 -0.12738 1.20027 D54 -1.82144 0.00006 -0.08079 -0.05238 -0.13313 -1.95458 D55 -2.88163 -0.00013 -0.08415 -0.05110 -0.13522 -3.01684 D56 0.25246 -0.00012 -0.08879 -0.05221 -0.14097 0.11150 D57 -0.82875 -0.00003 -0.08864 -0.05030 -0.13900 -0.96775 D58 2.30534 -0.00002 -0.09328 -0.05141 -0.14475 2.16059 D59 3.13976 0.00002 -0.00554 -0.00197 -0.00750 3.13226 D60 0.00148 0.00000 -0.00622 -0.00381 -0.01003 -0.00855 D61 0.00531 0.00001 -0.00112 -0.00092 -0.00205 0.00326 D62 -3.13297 -0.00001 -0.00181 -0.00276 -0.00457 -3.13754 D63 -3.13653 -0.00002 0.00571 0.00196 0.00768 -3.12884 D64 0.00200 -0.00002 0.00649 0.00187 0.00837 0.01038 D65 -0.00219 -0.00001 0.00122 0.00088 0.00209 -0.00009 D66 3.13634 -0.00001 0.00200 0.00079 0.00278 3.13913 D67 -0.00441 -0.00001 0.00016 0.00027 0.00043 -0.00398 D68 3.14095 -0.00001 -0.00015 -0.00026 -0.00041 3.14054 D69 3.13391 0.00001 0.00083 0.00209 0.00293 3.13684 D70 -0.00391 0.00001 0.00053 0.00156 0.00209 -0.00183 D71 0.00021 0.00000 0.00076 0.00046 0.00122 0.00142 D72 -3.13880 0.00000 -0.00010 -0.00016 -0.00026 -3.13906 D73 3.13803 0.00000 0.00107 0.00099 0.00206 3.14009 D74 -0.00098 0.00000 0.00020 0.00038 0.00058 -0.00040 D75 0.00285 0.00001 -0.00067 -0.00050 -0.00117 0.00168 D76 -3.13770 0.00000 -0.00124 -0.00093 -0.00217 -3.13987 D77 -3.14133 0.00000 0.00019 0.00012 0.00031 -3.14102 D78 0.00131 0.00000 -0.00037 -0.00032 -0.00069 0.00062 D79 -0.00183 0.00000 -0.00034 -0.00019 -0.00053 -0.00236 D80 -3.14039 0.00000 -0.00112 -0.00010 -0.00121 3.14158 D81 3.13872 0.00000 0.00022 0.00025 0.00047 3.13919 D82 0.00016 0.00001 -0.00055 0.00034 -0.00021 -0.00005 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.429947 0.001800 NO RMS Displacement 0.139954 0.001200 NO Predicted change in Energy=-8.180973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042107 0.078643 0.008828 2 6 0 1.137155 -0.345896 0.655880 3 6 0 2.041765 0.323070 1.684396 4 1 0 2.682885 1.063962 1.178685 5 6 0 3.052512 -0.752162 2.181136 6 1 0 3.563173 -1.217971 1.328708 7 1 0 3.814932 -0.324055 2.837001 8 1 0 2.549423 -1.555269 2.734521 9 14 0 1.206509 1.109560 3.240290 10 6 0 -0.052127 -0.115331 3.945489 11 1 0 -0.533265 0.282509 4.846716 12 1 0 -0.835812 -0.316769 3.206754 13 1 0 0.404320 -1.076970 4.206823 14 6 0 0.356127 2.785034 2.966892 15 1 0 0.159457 3.235087 3.947637 16 1 0 0.982706 3.489528 2.407240 17 1 0 -0.600463 2.696680 2.444861 18 6 0 2.573109 1.438570 4.519178 19 6 0 3.545689 2.430707 4.286626 20 6 0 4.552962 2.699696 5.214015 21 6 0 4.610638 1.980345 6.409632 22 6 0 3.657975 0.994086 6.666587 23 6 0 2.655344 0.729125 5.730592 24 1 0 1.924230 -0.044415 5.953746 25 1 0 3.694496 0.430323 7.595679 26 1 0 5.392428 2.188563 7.135706 27 1 0 5.290500 3.471134 5.006052 28 1 0 3.520687 3.009128 3.364181 29 6 0 -0.523699 1.468259 -0.078621 30 1 0 -0.711618 1.730648 -1.128275 31 1 0 -1.490528 1.552122 0.438039 32 1 0 0.150082 2.219907 0.335535 33 1 0 -0.466295 -0.656765 -0.616250 34 1 0 1.367185 -1.404436 0.517179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340911 0.000000 3 C 2.620287 1.524362 0.000000 4 H 3.051742 2.156457 1.102588 0.000000 5 C 3.804169 2.481945 1.557076 2.107092 0.000000 6 H 3.977587 2.664352 2.194539 2.450435 1.097445 7 H 4.732330 3.453731 2.211649 2.440929 1.093032 8 H 4.047927 2.788877 2.211026 3.049395 1.097413 9 Si 3.586220 2.966874 1.933139 2.536135 2.827639 10 C 3.942563 3.505578 3.112735 4.065246 3.627297 11 H 4.876246 4.555030 4.078320 4.940520 4.586246 12 H 3.339734 3.224966 3.317742 4.289605 4.044815 13 H 4.369189 3.698745 3.317225 4.352594 3.349901 14 C 4.021605 3.969069 3.247683 3.401997 4.516599 15 H 5.048874 4.961350 4.140675 4.329962 5.233397 16 H 4.274488 4.219194 3.416221 3.206763 4.725161 17 H 3.633356 3.934087 3.632313 3.879349 5.030734 18 C 5.347770 4.491253 3.092355 3.363224 3.239687 19 C 6.008898 5.166515 3.670903 3.503102 3.847982 20 C 7.369648 6.459099 4.940918 4.738850 4.833738 21 C 8.090627 7.112112 5.627924 5.649672 5.270154 22 C 7.631402 6.654223 5.280590 5.574294 4.851312 23 C 6.323822 5.404930 4.112549 4.564288 3.866599 24 H 6.236953 5.364491 4.286749 4.960370 4.000814 25 H 8.427570 7.436620 6.138916 6.527072 5.579219 26 H 9.158062 8.155917 6.665118 6.640215 6.218587 27 H 8.001680 7.123481 5.612307 5.219470 5.552023 28 H 5.652138 4.926693 3.496255 3.043350 3.970653 29 C 1.502936 2.566921 3.316819 3.467918 4.777662 30 H 2.142481 3.303514 4.180132 4.158026 5.593319 31 H 2.168947 3.248792 3.942216 4.266642 5.383988 32 H 2.168734 2.767721 2.999313 2.908986 4.545716 33 H 1.090880 2.070268 3.541668 4.012484 4.496274 34 H 2.052749 1.092089 2.191285 2.874308 2.456531 6 7 8 9 10 6 H 0.000000 7 H 1.771276 0.000000 8 H 1.765721 1.768588 0.000000 9 Si 3.824318 3.003625 3.026638 0.000000 10 C 4.597146 4.028208 3.210596 1.892572 0.000000 11 H 5.604339 4.828425 4.164343 2.508272 1.096349 12 H 4.867267 4.665425 3.635478 2.491308 1.095658 13 H 4.275720 3.751742 2.645356 2.521628 1.096080 14 C 5.384500 4.652595 4.868550 1.898713 3.088113 15 H 6.186582 5.221446 5.489180 2.472756 3.357092 16 H 5.475635 4.769655 5.292607 2.531463 4.053652 17 H 5.822899 5.364171 5.299505 2.533141 3.234185 18 C 4.268083 2.734719 3.485489 1.900368 3.104125 19 C 4.697067 3.124519 4.391991 2.883055 4.420742 20 C 5.605658 3.916369 5.316652 4.197959 5.544400 21 C 6.094439 4.325170 5.500510 4.731922 5.674966 22 C 5.778852 4.053129 4.815520 4.214561 4.732868 23 C 4.898154 3.290395 3.769100 2.906106 3.351134 24 H 5.045230 3.656098 3.610672 3.034736 2.818530 25 H 6.481438 4.819606 5.374441 5.061704 5.259165 26 H 6.976523 5.223084 6.439673 5.818971 6.717782 27 H 6.204371 4.613625 6.159390 5.037253 6.521594 28 H 4.691836 3.387419 4.708880 2.996519 4.781753 29 C 5.089098 5.526025 5.147773 3.759981 4.350125 30 H 5.744994 6.358842 6.029331 4.811374 5.439268 31 H 5.831518 6.117432 5.590252 3.914395 4.141449 32 H 4.945157 5.114704 5.075817 3.284282 4.304182 33 H 4.509371 5.510404 4.596687 4.559724 4.612390 34 H 2.348555 3.541224 2.517348 3.709627 3.928046 11 12 13 14 15 11 H 0.000000 12 H 1.772045 0.000000 13 H 1.771076 1.765211 0.000000 14 C 3.253827 3.331581 4.056456 0.000000 15 H 3.163214 3.762332 4.326774 1.096853 0.000000 16 H 4.305134 4.293498 4.942260 1.096414 1.765022 17 H 3.406118 3.117169 4.284219 1.093338 1.767964 18 C 3.330663 4.052705 3.336039 3.022841 3.062654 19 C 4.643955 5.283209 4.709392 3.469950 3.496928 20 C 5.643350 6.493615 5.699901 4.761331 4.603612 21 C 5.637826 6.723018 5.647358 5.531803 5.239161 22 C 4.624366 5.820902 4.574492 5.272328 4.965320 23 C 3.338851 4.433037 3.263581 4.141401 3.960837 24 H 2.715082 3.903584 2.535357 4.402957 4.230134 25 H 5.045058 6.351732 4.957977 6.173739 5.802708 26 H 6.632220 7.778452 6.642536 6.564992 6.216348 27 H 6.641457 7.424107 6.723003 5.383024 5.244384 28 H 5.105574 5.483197 5.207494 3.197264 3.418969 29 C 5.066067 3.751990 5.069955 3.432658 4.449621 30 H 6.150564 4.795813 6.131175 4.361445 5.365350 31 H 4.686652 3.403996 4.970544 3.365309 4.227540 32 H 4.956937 3.956085 5.091258 2.699234 3.752060 33 H 5.543529 3.855840 4.919002 5.035997 6.030517 34 H 5.020197 3.642805 3.827247 4.957318 5.895068 16 17 18 19 20 16 H 0.000000 17 H 1.771003 0.000000 18 C 3.346056 3.994646 0.000000 19 C 3.349936 4.544603 1.408661 0.000000 20 C 4.609614 5.850300 2.448071 1.395351 0.000000 21 C 5.608802 6.586966 2.831759 2.417456 1.396528 22 C 5.614831 6.233465 2.446602 2.782212 2.412482 23 C 4.632732 5.026686 1.406271 2.402734 2.784053 24 H 5.094402 5.118589 2.162933 3.396270 3.871380 25 H 6.605486 7.079122 3.426212 3.869562 3.399903 26 H 6.595191 7.627382 3.918834 3.403871 2.158438 27 H 5.031028 6.470156 3.428202 2.155093 1.087349 28 H 2.754608 4.233988 2.167619 1.089083 2.140847 29 C 3.540380 2.807645 5.543542 6.044965 7.436458 30 H 4.297005 3.703090 6.539760 6.923575 8.299367 31 H 3.707854 2.475795 5.760359 6.398985 7.787852 32 H 2.568494 2.289080 4.897388 5.213991 6.589014 33 H 5.332246 4.542466 6.324637 7.047460 8.393495 34 H 5.260327 4.940319 5.054991 5.801977 7.003809 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418640 1.396982 0.000000 24 H 3.394743 2.143012 1.087516 0.000000 25 H 2.156060 1.087371 2.155846 2.460724 0.000000 26 H 1.087076 2.157586 3.405280 4.290876 2.487158 27 H 2.157475 3.399747 3.871384 4.958728 4.301154 28 H 3.394283 3.871063 3.398107 4.310296 4.958429 29 C 8.289817 7.950412 6.663301 6.683561 8.818467 30 H 9.230861 8.966367 7.706071 7.762317 9.859617 31 H 8.547954 8.100203 6.773234 6.680758 8.909249 32 H 7.539801 7.340992 6.132324 6.311818 8.274972 33 H 9.060497 8.530804 7.207477 7.018150 9.269829 34 H 7.529789 6.986833 5.778504 5.631715 7.673843 26 27 28 29 30 26 H 0.000000 27 H 2.488132 0.000000 28 H 4.289655 2.457932 0.000000 29 C 9.357665 7.979368 5.530300 0.000000 30 H 10.284087 8.756978 6.303100 1.098151 0.000000 31 H 9.624910 8.398315 5.983097 1.099422 1.758384 32 H 8.586355 7.057137 4.599624 1.091092 1.767665 33 H 10.124888 9.043811 6.721505 2.192731 2.453996 34 H 8.539152 7.701530 5.676490 3.490386 4.105812 31 32 33 34 31 H 0.000000 32 H 1.774274 0.000000 33 H 2.653255 3.092096 0.000000 34 H 4.112667 3.827558 2.281518 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1885435 0.3340969 0.3246195 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.5905979876 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006421 -0.005477 0.004298 Rot= 0.999999 0.000113 -0.000785 -0.001162 Ang= 0.16 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929790104 A.U. after 12 cycles NFock= 12 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 0.004328595 0.002733030 -0.005615455 2 6 -0.008590739 -0.003429423 0.009988497 3 6 0.009356518 -0.005122163 -0.005142877 4 1 -0.005330108 0.005571213 0.001121637 5 6 -0.000291819 0.000012454 0.000134180 6 1 0.000049402 0.000012348 0.000012287 7 1 0.000072021 -0.000019004 0.000012699 8 1 -0.000004375 -0.000096340 0.000023555 9 14 0.000041393 0.000308696 0.000052097 10 6 0.000143678 0.000025450 -0.000013528 11 1 -0.000018774 -0.000040423 -0.000041403 12 1 -0.000031995 -0.000032271 -0.000083824 13 1 -0.000015448 0.000006356 -0.000009049 14 6 -0.000189249 -0.000253637 0.000082044 15 1 0.000086772 0.000046280 -0.000020012 16 1 0.000071762 -0.000047855 -0.000151046 17 1 -0.000005228 0.000025616 -0.000009035 18 6 0.000065950 -0.000061895 -0.000105196 19 6 0.000028801 0.000005785 0.000041026 20 6 -0.000036378 0.000013213 -0.000041271 21 6 0.000009313 -0.000029470 0.000054849 22 6 -0.000043264 0.000018820 0.000003772 23 6 -0.000032402 0.000061449 -0.000024819 24 1 -0.000001666 -0.000037698 -0.000010115 25 1 0.000012662 0.000000865 -0.000003575 26 1 0.000010959 -0.000000845 -0.000005347 27 1 0.000006834 -0.000001411 0.000014459 28 1 -0.000068183 -0.000012212 0.000028078 29 6 -0.000246898 -0.000311998 -0.000588491 30 1 0.000044127 0.000100805 0.000088656 31 1 0.000169169 0.000030412 0.000076009 32 1 0.000212856 0.000468228 0.000386404 33 1 0.000125359 -0.000010806 0.000001006 34 1 0.000070358 0.000066430 -0.000256213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009988497 RMS 0.002089941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005986879 RMS 0.000731229 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 DE= -7.28D-05 DEPred=-8.18D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 8.9406D-01 1.5819D+00 Trust test= 8.90D-01 RLast= 5.27D-01 DXMaxT set to 8.94D-01 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00050 0.00162 0.00226 0.00238 Eigenvalues --- 0.00341 0.00984 0.01300 0.01730 0.01994 Eigenvalues --- 0.02060 0.02139 0.02173 0.02282 0.02325 Eigenvalues --- 0.02403 0.02411 0.02514 0.02749 0.03125 Eigenvalues --- 0.03444 0.03742 0.03897 0.04255 0.04601 Eigenvalues --- 0.04822 0.05210 0.05332 0.05415 0.05520 Eigenvalues --- 0.06716 0.06943 0.08598 0.09220 0.11790 Eigenvalues --- 0.12069 0.12543 0.13163 0.13418 0.13583 Eigenvalues --- 0.13680 0.14300 0.14387 0.14620 0.14941 Eigenvalues --- 0.15192 0.15598 0.15926 0.15954 0.16023 Eigenvalues --- 0.16055 0.16234 0.16421 0.16636 0.16950 Eigenvalues --- 0.17213 0.18559 0.19432 0.19881 0.19966 Eigenvalues --- 0.21657 0.21849 0.22019 0.23366 0.27498 Eigenvalues --- 0.30961 0.32577 0.33532 0.33642 0.33793 Eigenvalues --- 0.33860 0.33926 0.34026 0.34047 0.34182 Eigenvalues --- 0.34242 0.34438 0.34561 0.34691 0.34709 Eigenvalues --- 0.34821 0.35096 0.35129 0.35140 0.35158 Eigenvalues --- 0.35188 0.35268 0.35470 0.41527 0.41661 Eigenvalues --- 0.45513 0.45765 0.46692 0.47630 0.60301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 5.81D-05 Eigenvector: D30 D41 D35 D38 D42 1 0.22418 0.22278 0.22076 0.21786 0.21560 D43 D36 D37 D39 D40 1 0.21493 0.21359 0.21291 0.21069 0.21001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.06991715D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70125 -2.15305 1.97868 0.39442 0.07871 Iteration 1 RMS(Cart)= 0.07684826 RMS(Int)= 0.00154817 Iteration 2 RMS(Cart)= 0.00245892 RMS(Int)= 0.00001326 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 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 2.53395 -0.00010 -0.00030 0.00025 -0.00006 2.53390 R2 2.84014 0.00019 -0.00018 0.00064 0.00046 2.84060 R3 2.06146 -0.00005 -0.00025 0.00008 -0.00018 2.06129 R4 2.88063 -0.00028 -0.00066 -0.00023 -0.00089 2.87974 R5 2.06375 -0.00002 -0.00021 0.00008 -0.00014 2.06361 R6 2.08359 0.00013 0.00044 0.00030 0.00073 2.08432 R7 2.94245 0.00001 -0.00156 0.00049 -0.00108 2.94137 R8 3.65310 -0.00023 0.00384 -0.00121 0.00264 3.65574 R9 2.07387 0.00001 0.00020 -0.00003 0.00017 2.07404 R10 2.06553 0.00005 -0.00006 0.00025 0.00019 2.06572 R11 2.07381 0.00008 0.00023 -0.00050 -0.00027 2.07355 R12 3.57644 -0.00008 -0.00001 0.00004 0.00003 3.57647 R13 3.58805 -0.00017 0.00120 -0.00127 -0.00007 3.58798 R14 3.59117 -0.00007 0.00069 -0.00170 -0.00101 3.59017 R15 2.07180 -0.00004 -0.00016 0.00012 -0.00004 2.07176 R16 2.07049 0.00008 0.00012 0.00000 0.00012 2.07062 R17 2.07129 -0.00001 0.00029 -0.00032 -0.00004 2.07125 R18 2.07275 -0.00001 -0.00050 0.00003 -0.00047 2.07228 R19 2.07192 0.00009 -0.00003 0.00028 0.00025 2.07217 R20 2.06611 0.00001 0.00049 -0.00003 0.00046 2.06657 R21 2.66198 -0.00005 -0.00037 -0.00029 -0.00066 2.66132 R22 2.65747 -0.00004 0.00026 0.00017 0.00043 2.65790 R23 2.63683 -0.00002 0.00023 0.00016 0.00039 2.63722 R24 2.05807 -0.00003 -0.00037 -0.00026 -0.00063 2.05743 R25 2.63906 0.00003 -0.00015 -0.00014 -0.00029 2.63876 R26 2.05479 0.00000 0.00000 0.00000 0.00001 2.05480 R27 2.63635 0.00001 0.00017 0.00018 0.00035 2.63670 R28 2.05428 0.00000 0.00002 0.00000 0.00002 2.05429 R29 2.63991 0.00001 -0.00032 -0.00012 -0.00044 2.63947 R30 2.05483 -0.00001 -0.00001 0.00000 -0.00001 2.05482 R31 2.05511 0.00002 -0.00002 0.00027 0.00025 2.05536 R32 2.07520 -0.00007 -0.00024 -0.00022 -0.00046 2.07475 R33 2.07761 -0.00011 -0.00017 0.00029 0.00013 2.07773 R34 2.06186 0.00060 0.00145 0.00031 0.00177 2.06363 A1 2.25010 -0.00037 -0.00300 0.00096 -0.00205 2.24805 A2 2.03047 0.00008 0.00060 -0.00025 0.00034 2.03082 A3 1.99821 0.00028 0.00223 -0.00104 0.00118 1.99940 A4 2.30671 -0.00064 -0.00355 -0.00080 -0.00430 2.30242 A5 2.00160 0.00056 0.00228 -0.00064 0.00170 2.00331 A6 1.96716 0.00041 0.00284 0.00055 0.00344 1.97060 A7 1.90762 0.00012 -0.00148 0.00037 -0.00105 1.90656 A8 1.87279 0.00101 0.00144 0.00032 0.00175 1.87454 A9 2.05464 -0.00084 -0.00361 0.00271 -0.00085 2.05379 A10 1.80584 0.00215 0.00587 -0.00341 0.00244 1.80828 A11 1.92517 -0.00176 -0.00594 -0.00224 -0.00813 1.91705 A12 1.88037 -0.00018 0.00523 0.00155 0.00677 1.88714 A13 1.92555 0.00001 -0.00017 -0.00079 -0.00096 1.92459 A14 1.95384 0.00005 0.00083 0.00039 0.00121 1.95506 A15 1.94834 0.00006 0.00044 0.00037 0.00080 1.94915 A16 1.88362 -0.00006 -0.00038 -0.00005 -0.00044 1.88318 A17 1.86960 -0.00003 -0.00021 -0.00013 -0.00034 1.86926 A18 1.87950 -0.00003 -0.00058 0.00021 -0.00037 1.87913 A19 1.90068 -0.00011 -0.00096 0.00267 0.00170 1.90238 A20 2.02265 -0.00009 -0.00756 -0.00281 -0.01037 2.01228 A21 1.87692 0.00007 0.00647 -0.00078 0.00569 1.88261 A22 1.90383 0.00008 0.00133 -0.00035 0.00098 1.90481 A23 1.91722 0.00003 -0.00307 0.00056 -0.00249 1.91474 A24 1.84025 0.00002 0.00400 0.00073 0.00470 1.84495 A25 1.94260 0.00007 0.00021 -0.00018 0.00003 1.94263 A26 1.92137 -0.00004 -0.00066 -0.00007 -0.00073 1.92065 A27 1.96029 0.00000 0.00080 -0.00032 0.00048 1.96077 A28 1.88290 -0.00001 0.00169 0.00019 0.00188 1.88478 A29 1.88087 -0.00002 0.00002 -0.00075 -0.00073 1.88014 A30 1.87268 0.00000 -0.00209 0.00119 -0.00090 1.87178 A31 1.88981 0.00005 0.00546 0.00098 0.00645 1.89625 A32 1.96551 -0.00016 0.00117 -0.00109 0.00009 1.96561 A33 1.97066 0.00006 -0.00504 -0.00048 -0.00552 1.96515 A34 1.87049 0.00005 0.00171 -0.00001 0.00172 1.87221 A35 1.87885 0.00001 0.00083 -0.00029 0.00053 1.87938 A36 1.88411 0.00001 -0.00385 0.00092 -0.00292 1.88119 A37 2.10289 -0.00003 0.00311 -0.00018 0.00294 2.10584 A38 2.13463 0.00002 -0.00292 0.00004 -0.00287 2.13176 A39 2.04559 0.00001 -0.00016 0.00008 -0.00008 2.04551 A40 2.12287 0.00002 0.00001 -0.00003 -0.00002 2.12285 A41 2.09214 -0.00007 -0.00028 -0.00021 -0.00050 2.09164 A42 2.06817 0.00004 0.00027 0.00024 0.00051 2.06869 A43 2.09385 -0.00001 0.00010 0.00004 0.00014 2.09399 A44 2.09358 0.00002 0.00004 -0.00012 -0.00008 2.09351 A45 2.09575 -0.00001 -0.00014 0.00008 -0.00006 2.09569 A46 2.08706 -0.00002 -0.00009 -0.00005 -0.00014 2.08692 A47 2.09771 0.00000 0.00002 0.00006 0.00008 2.09779 A48 2.09842 0.00002 0.00007 -0.00001 0.00005 2.09848 A49 2.09529 0.00001 -0.00009 0.00002 -0.00007 2.09522 A50 2.09551 -0.00002 -0.00017 0.00002 -0.00015 2.09536 A51 2.09238 0.00001 0.00027 -0.00004 0.00022 2.09260 A52 2.12170 -0.00001 0.00023 -0.00006 0.00017 2.12187 A53 2.09011 0.00000 0.00000 -0.00007 -0.00008 2.09004 A54 2.07137 0.00001 -0.00023 0.00013 -0.00009 2.07128 A55 1.91873 0.00019 0.00247 -0.00090 0.00158 1.92031 A56 1.95438 -0.00009 0.00059 -0.00011 0.00048 1.95486 A57 1.96318 0.00010 -0.00096 0.00105 0.00009 1.96327 A58 1.85508 0.00003 0.00100 -0.00019 0.00082 1.85590 A59 1.87957 -0.00006 -0.00039 -0.00039 -0.00079 1.87878 A60 1.88823 -0.00017 -0.00271 0.00047 -0.00223 1.88599 D1 0.20312 -0.00157 -0.00887 0.01027 0.00140 0.20453 D2 -3.08380 0.00153 0.00800 0.00197 0.00997 -3.07383 D3 -3.04563 -0.00163 -0.01087 0.00625 -0.00462 -3.05025 D4 -0.04938 0.00148 0.00600 -0.00205 0.00395 -0.04543 D5 2.25525 -0.00006 -0.01930 0.00585 -0.01345 2.24180 D6 -1.96999 0.00004 -0.01607 0.00496 -0.01110 -1.98109 D7 0.16093 -0.00018 -0.01987 0.00627 -0.01361 0.14732 D8 -0.78081 0.00000 -0.01725 0.00977 -0.00748 -0.78829 D9 1.27713 0.00010 -0.01401 0.00889 -0.00513 1.27200 D10 -2.87514 -0.00012 -0.01782 0.01019 -0.00763 -2.88277 D11 -1.30900 0.00599 0.00000 0.00000 0.00000 -1.30900 D12 3.02704 0.00293 -0.00684 0.00363 -0.00321 3.02383 D13 0.90449 0.00293 -0.01246 -0.00055 -0.01301 0.89148 D14 1.97573 0.00292 -0.01659 0.00825 -0.00835 1.96738 D15 0.02858 -0.00014 -0.02343 0.01187 -0.01156 0.01703 D16 -2.09396 -0.00014 -0.02905 0.00769 -0.02136 -2.11532 D17 0.92681 0.00070 -0.00108 0.01640 0.01534 0.94215 D18 3.02477 0.00067 -0.00113 0.01605 0.01493 3.03971 D19 -1.14990 0.00070 -0.00098 0.01685 0.01588 -1.13403 D20 -1.08908 -0.00084 -0.00274 0.01742 0.01467 -1.07441 D21 1.00889 -0.00087 -0.00279 0.01707 0.01427 1.02315 D22 3.11740 -0.00084 -0.00265 0.01787 0.01521 3.13261 D23 -3.12801 0.00020 -0.00114 0.02094 0.01980 -3.10821 D24 -1.03005 0.00017 -0.00120 0.02059 0.01940 -1.01065 D25 1.07847 0.00020 -0.00105 0.02139 0.02034 1.09881 D26 0.80914 0.00099 -0.05792 0.01816 -0.03973 0.76941 D27 -1.34435 0.00103 -0.05343 0.01852 -0.03488 -1.37923 D28 2.88585 0.00101 -0.05838 0.01986 -0.03852 2.84733 D29 3.01411 -0.00118 -0.06824 0.01890 -0.04936 2.96475 D30 0.86063 -0.00114 -0.06375 0.01926 -0.04451 0.81612 D31 -1.19236 -0.00116 -0.06870 0.02060 -0.04814 -1.24051 D32 -1.30950 0.00038 -0.06159 0.01459 -0.04698 -1.35648 D33 2.82020 0.00042 -0.05710 0.01496 -0.04213 2.77807 D34 0.76721 0.00040 -0.06205 0.01630 -0.04576 0.72145 D35 3.11738 0.00007 -0.01191 0.03112 0.01922 3.13659 D36 -1.07888 0.00008 -0.01010 0.03120 0.02111 -1.05777 D37 1.00665 0.00005 -0.01265 0.03245 0.01980 1.02644 D38 -0.94300 -0.00006 -0.02122 0.02918 0.00797 -0.93503 D39 1.14393 -0.00005 -0.01940 0.02926 0.00986 1.15379 D40 -3.05373 -0.00008 -0.02196 0.03051 0.00855 -3.04517 D41 1.06604 0.00003 -0.01739 0.03017 0.01278 1.07882 D42 -3.13022 0.00004 -0.01558 0.03025 0.01467 -3.11555 D43 -1.04469 0.00001 -0.01813 0.03150 0.01336 -1.03133 D44 -2.88890 0.00001 0.05457 0.01635 0.07092 -2.81799 D45 -0.82382 0.00000 0.06101 0.01632 0.07733 -0.74648 D46 1.31569 -0.00007 0.05302 0.01635 0.06936 1.38504 D47 1.24245 0.00015 0.06027 0.01513 0.07541 1.31786 D48 -2.97565 0.00014 0.06672 0.01511 0.08183 -2.89382 D49 -0.83615 0.00007 0.05872 0.01513 0.07385 -0.76229 D50 -0.81567 0.00006 0.06103 0.01425 0.07529 -0.74038 D51 1.24941 0.00005 0.06748 0.01423 0.08171 1.33112 D52 -2.89427 -0.00002 0.05948 0.01426 0.07373 -2.82053 D53 1.20027 0.00005 0.09239 0.00731 0.09969 1.29996 D54 -1.95458 0.00002 0.09705 0.00153 0.09856 -1.85601 D55 -3.01684 -0.00002 0.09327 0.01038 0.10365 -2.91319 D56 0.11150 -0.00005 0.09793 0.00460 0.10253 0.21402 D57 -0.96775 0.00011 0.09548 0.01065 0.10615 -0.86160 D58 2.16059 0.00007 0.10014 0.00487 0.10502 2.26561 D59 3.13226 -0.00002 0.00649 -0.00495 0.00153 3.13379 D60 -0.00855 0.00000 0.00865 -0.00404 0.00460 -0.00395 D61 0.00326 0.00001 0.00207 0.00055 0.00262 0.00588 D62 -3.13754 0.00003 0.00423 0.00146 0.00569 -3.13185 D63 -3.12884 0.00002 -0.00650 0.00521 -0.00131 -3.13015 D64 0.01038 0.00004 -0.00686 0.00515 -0.00173 0.00865 D65 -0.00009 -0.00001 -0.00198 -0.00039 -0.00237 -0.00247 D66 3.13913 0.00000 -0.00234 -0.00046 -0.00279 3.13633 D67 -0.00398 0.00000 -0.00050 -0.00036 -0.00086 -0.00484 D68 3.14054 0.00000 0.00012 -0.00017 -0.00005 3.14050 D69 3.13684 -0.00002 -0.00263 -0.00125 -0.00389 3.13294 D70 -0.00183 -0.00002 -0.00201 -0.00107 -0.00308 -0.00491 D71 0.00142 -0.00001 -0.00124 -0.00001 -0.00124 0.00018 D72 -3.13906 -0.00001 0.00003 -0.00015 -0.00011 -3.13918 D73 3.14009 -0.00001 -0.00187 -0.00019 -0.00206 3.13803 D74 -0.00040 -0.00001 -0.00060 -0.00033 -0.00093 -0.00133 D75 0.00168 0.00001 0.00133 0.00015 0.00149 0.00317 D76 -3.13987 0.00000 0.00183 -0.00021 0.00162 -3.13825 D77 -3.14102 0.00001 0.00006 0.00029 0.00036 -3.14066 D78 0.00062 0.00000 0.00056 -0.00007 0.00049 0.00111 D79 -0.00236 0.00000 0.00032 0.00005 0.00037 -0.00199 D80 3.14158 -0.00001 0.00067 0.00011 0.00078 -3.14082 D81 3.13919 0.00001 -0.00019 0.00042 0.00024 3.13943 D82 -0.00005 0.00000 0.00017 0.00048 0.00065 0.00060 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.270016 0.001800 NO RMS Displacement 0.076843 0.001200 NO Predicted change in Energy=-2.427180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020451 0.026149 0.042750 2 6 0 1.130727 -0.379213 0.675939 3 6 0 2.043054 0.317512 1.678179 4 1 0 2.666218 1.057815 1.148867 5 6 0 3.073009 -0.735769 2.180671 6 1 0 3.587538 -1.200464 1.329846 7 1 0 3.831610 -0.290061 2.829365 8 1 0 2.586209 -1.542446 2.743082 9 14 0 1.218846 1.138344 3.223928 10 6 0 -0.078565 -0.044202 3.931176 11 1 0 -0.567232 0.382897 4.814765 12 1 0 -0.851559 -0.245738 3.181194 13 1 0 0.351787 -1.009459 4.221738 14 6 0 0.415083 2.830045 2.912342 15 1 0 0.285134 3.339119 3.874889 16 1 0 1.032188 3.480306 2.280870 17 1 0 -0.569987 2.747446 2.444650 18 6 0 2.578096 1.444746 4.515413 19 6 0 3.507383 2.489266 4.345861 20 6 0 4.508181 2.738284 5.286058 21 6 0 4.601819 1.945733 6.431900 22 6 0 3.690412 0.907499 6.627407 23 6 0 2.694569 0.663209 5.678973 24 1 0 1.995474 -0.151364 5.854224 25 1 0 3.754163 0.287436 7.518371 26 1 0 5.378622 2.137999 7.167677 27 1 0 5.212097 3.551651 5.127091 28 1 0 3.451070 3.126869 3.465144 29 6 0 -0.556779 1.410740 -0.053486 30 1 0 -0.753720 1.663825 -1.103517 31 1 0 -1.519994 1.492841 0.470302 32 1 0 0.114096 2.171935 0.350283 33 1 0 -0.489744 -0.721051 -0.566517 34 1 0 1.374329 -1.435256 0.542025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340880 0.000000 3 C 2.617335 1.523893 0.000000 4 H 3.047607 2.155561 1.102975 0.000000 5 C 3.803858 2.482702 1.556505 2.108801 0.000000 6 H 3.985637 2.671698 2.193403 2.445691 1.097536 7 H 4.731823 3.455425 2.212082 2.449282 1.093131 8 H 4.041707 2.782916 2.210991 3.051111 1.097273 9 Si 3.576733 2.966983 1.934535 2.531255 2.835244 10 C 3.890322 3.488722 3.115783 4.060729 3.670824 11 H 4.821282 4.538034 4.081182 4.934524 4.630467 12 H 3.268662 3.197433 3.309848 4.266657 4.079634 13 H 4.318125 3.684650 3.330305 4.367236 3.412610 14 C 4.031393 3.976554 3.238252 3.364262 4.507211 15 H 5.072585 4.977378 4.128672 4.278447 5.219898 16 H 4.238395 4.181076 3.374664 3.133680 4.685113 17 H 3.677390 3.974514 3.649663 3.873878 5.047167 18 C 5.344032 4.490352 3.099488 3.389855 3.232740 19 C 6.061551 5.229244 3.738623 3.602413 3.908655 20 C 7.415368 6.509929 4.995377 4.830441 4.875674 21 C 8.092896 7.112309 5.638816 5.696085 5.253633 22 C 7.589671 6.605118 5.249451 5.575480 4.780688 23 C 6.270866 5.344398 4.068210 4.547349 3.786618 24 H 6.140477 5.254935 4.202555 4.904325 3.872674 25 H 8.360250 7.358377 6.085774 6.507510 5.477404 26 H 9.161576 8.156201 6.676435 6.689545 6.200373 27 H 8.076687 7.205694 5.691879 5.341066 5.624861 28 H 5.752947 5.045420 3.615003 3.203454 4.088126 29 C 1.503180 2.565866 3.309523 3.458023 4.772245 30 H 2.143654 3.300243 4.168013 4.139620 5.584604 31 H 2.169552 3.251644 3.941532 4.263105 5.384026 32 H 2.169733 2.765492 2.987151 2.896951 4.534339 33 H 1.090786 2.070381 3.540104 4.008366 4.498941 34 H 2.053768 1.092017 2.193224 2.872740 2.461697 6 7 8 9 10 6 H 0.000000 7 H 1.771148 0.000000 8 H 1.765460 1.768315 0.000000 9 Si 3.829918 3.003757 3.047545 0.000000 10 C 4.641570 4.069877 3.279836 1.892588 0.000000 11 H 5.649231 4.872833 4.235919 2.508294 1.096330 12 H 4.903527 4.696576 3.700222 2.490800 1.095724 13 H 4.343916 3.816465 2.731875 2.521998 1.096061 14 C 5.367846 4.627592 4.884785 1.898677 3.089176 15 H 6.163678 5.180884 5.514128 2.477696 3.403279 16 H 5.416998 4.727926 5.277942 2.531598 4.047152 17 H 5.840701 5.361764 5.334211 2.529112 3.200711 18 C 4.261918 2.724630 3.473405 1.899836 3.100991 19 C 4.766223 3.182694 4.435332 2.884636 4.410152 20 C 5.657998 3.957772 5.337168 4.199037 5.533188 21 C 6.079332 4.309321 5.462368 4.731540 5.667403 22 C 5.702477 3.984872 4.723291 4.212552 4.730812 23 C 4.815141 3.212764 3.673706 2.903577 3.353430 24 H 4.909713 3.541244 3.458798 3.030669 2.830412 25 H 6.367060 4.725069 5.245567 5.059062 5.260014 26 H 6.959424 5.206694 6.396897 5.818608 6.709532 27 H 6.296099 4.684446 6.207142 5.039061 6.507801 28 H 4.827415 3.496346 4.803318 2.999207 4.767725 29 C 5.089927 5.519196 5.140085 3.737444 4.268850 30 H 5.742118 6.349054 6.019271 4.784760 5.359228 31 H 5.837772 6.114212 5.589221 3.899919 4.051896 32 H 4.939374 5.101685 5.062949 3.247556 4.215587 33 H 4.522196 5.512882 4.592344 4.554570 4.566885 34 H 2.360949 3.547059 2.514914 3.720241 3.941100 11 12 13 14 15 11 H 0.000000 12 H 1.773296 0.000000 13 H 1.770574 1.764665 0.000000 14 C 3.251567 3.337230 4.057131 0.000000 15 H 3.217008 3.824197 4.362897 1.096604 0.000000 16 H 4.309607 4.271123 4.938411 1.096547 1.766047 17 H 3.347916 3.095307 4.256999 1.093582 1.768303 18 C 3.333201 4.049742 3.326533 3.027791 3.042465 19 C 4.610765 5.276085 4.713201 3.425409 3.365553 20 C 5.615139 6.485496 5.696838 4.732484 4.492942 21 C 5.637081 6.716321 5.628566 5.540583 5.207072 22 C 4.657082 5.816859 4.539646 5.312784 5.008498 23 C 3.385968 4.431716 3.226450 4.188733 4.027479 24 H 2.816624 3.906353 2.470434 4.476730 4.361937 25 H 5.098338 6.348862 4.911811 6.231358 5.884036 26 H 6.630970 7.771062 6.622244 6.574460 6.182941 27 H 6.598424 7.414486 6.726515 5.332652 5.088039 28 H 5.049516 5.474278 5.223715 3.100148 3.199389 29 C 4.975584 3.646089 4.996038 3.428568 4.456411 30 H 6.058186 4.691988 6.060275 4.342038 5.354470 31 H 4.584112 3.289132 4.882452 3.390604 4.272990 32 H 4.857618 3.845996 5.016565 2.662301 3.716775 33 H 5.493897 3.795019 4.870189 5.052866 6.067249 34 H 5.033055 3.651677 3.842809 4.973062 5.923595 16 17 18 19 20 16 H 0.000000 17 H 1.769427 0.000000 18 C 3.395073 3.986918 0.000000 19 C 3.372379 4.506241 1.408312 0.000000 20 C 4.654491 5.819062 2.447930 1.395557 0.000000 21 C 5.685792 6.579399 2.831849 2.417598 1.396373 22 C 5.707704 6.247549 2.446713 2.782255 2.412413 23 C 4.716636 5.046010 1.406499 2.402569 2.783794 24 H 5.185153 5.158477 2.163200 3.396168 3.871250 25 H 6.710811 7.105812 3.426406 3.869596 3.399768 26 H 6.676388 7.619997 3.918935 3.404052 2.158355 27 H 5.057441 6.424542 3.427997 2.155234 1.087352 28 H 2.716324 4.165846 2.166722 1.088747 2.141077 29 C 3.501019 2.833309 5.541068 6.085629 7.478431 30 H 4.235935 3.714496 6.536158 6.966639 8.346780 31 H 3.706994 2.524796 5.758435 6.425522 7.815467 32 H 2.506371 2.277181 4.893711 5.251641 6.632542 33 H 5.298612 4.593913 6.318887 7.100325 8.437944 34 H 5.225265 4.989523 5.052848 5.866937 7.053035 21 22 23 24 25 21 C 0.000000 22 C 1.395284 0.000000 23 C 2.418547 1.396749 0.000000 24 H 3.394785 2.142853 1.087647 0.000000 25 H 2.156129 1.087363 2.155766 2.460674 0.000000 26 H 1.087086 2.157793 3.405200 4.290924 2.487255 27 H 2.157299 3.399708 3.871127 4.958600 4.301034 28 H 3.394252 3.870762 3.397492 4.309673 4.958114 29 C 8.304071 7.932605 6.632583 6.622326 8.785161 30 H 9.248988 8.949275 7.674249 7.698256 9.826108 31 H 8.557006 8.087082 6.751376 6.636907 8.885100 32 H 7.561540 7.334243 6.109831 6.263439 8.257294 33 H 9.056136 8.478115 7.145780 6.908457 9.186578 34 H 7.519202 6.919871 5.703930 5.500332 7.569721 26 27 28 29 30 26 H 0.000000 27 H 2.487998 0.000000 28 H 4.289763 2.458399 0.000000 29 C 9.375665 8.043744 5.602563 0.000000 30 H 10.307429 8.830364 6.379140 1.097908 0.000000 31 H 9.636491 8.440701 6.029146 1.099489 1.758783 32 H 8.613550 7.121175 4.663653 1.092026 1.767714 33 H 10.120753 9.120534 6.825745 2.193679 2.458797 34 H 8.526533 7.785919 5.802625 3.490488 4.103742 31 32 33 34 31 H 0.000000 32 H 1.773646 0.000000 33 H 2.652871 3.094271 0.000000 34 H 4.117766 3.825804 2.283358 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966654 0.3353877 0.3232209 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.9420910005 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001982 0.000793 0.000100 Rot= 1.000000 -0.000159 0.000133 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. DSYEVD-2 returned Info= 24607 IAlg= 4 N= 254 NDim= 254 NE2= 1056042 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929766903 A.U. after 13 cycles NFock= 13 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 0.004425350 0.002772820 -0.006168677 2 6 -0.008220123 -0.002863635 0.009653529 3 6 0.009352040 -0.004697539 -0.004750390 4 1 -0.005208360 0.005120292 0.001159062 5 6 -0.000063854 0.000069655 -0.000152540 6 1 -0.000004561 -0.000097067 0.000043256 7 1 -0.000003948 0.000011598 -0.000111015 8 1 -0.000205440 -0.000050701 0.000229689 9 14 -0.000265604 -0.000299383 -0.000219599 10 6 0.000117587 -0.000000122 -0.000021839 11 1 0.000055915 -0.000014371 0.000002119 12 1 0.000008850 -0.000042166 0.000039042 13 1 -0.000040029 -0.000171472 -0.000115850 14 6 -0.000047645 0.000240643 -0.000039860 15 1 0.000005932 -0.000021160 0.000018487 16 1 0.000038398 0.000097526 0.000006404 17 1 0.000047684 -0.000027272 0.000033309 18 6 -0.000130139 0.000136152 0.000244132 19 6 0.000101616 0.000022841 0.000042852 20 6 0.000005120 -0.000005675 -0.000049560 21 6 -0.000037369 -0.000053570 -0.000001444 22 6 0.000074860 -0.000031250 -0.000009233 23 6 0.000011473 -0.000068783 0.000008175 24 1 0.000044923 0.000099576 0.000039886 25 1 -0.000014801 0.000008658 0.000008482 26 1 -0.000011929 0.000010869 0.000004781 27 1 -0.000002150 -0.000000709 0.000004785 28 1 0.000017918 0.000016722 -0.000095924 29 6 0.000013349 0.000072787 0.000283693 30 1 -0.000033679 -0.000041725 -0.000072390 31 1 0.000085267 -0.000006313 0.000003192 32 1 -0.000122739 -0.000179134 -0.000084659 33 1 0.000005715 0.000003665 -0.000035918 34 1 0.000000373 -0.000011759 0.000104020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009653529 RMS 0.002033762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005686968 RMS 0.000691811 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 6 7 8 9 10 11 12 13 DE= 2.32D-05 DEPred=-2.43D-06 R=-9.56D+00 Trust test=-9.56D+00 RLast= 3.72D-01 DXMaxT set to 4.47D-01 ITU= -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00100 0.00132 0.00218 0.00227 Eigenvalues --- 0.00341 0.00951 0.01252 0.01848 0.01992 Eigenvalues --- 0.02063 0.02139 0.02173 0.02238 0.02284 Eigenvalues --- 0.02400 0.02413 0.02514 0.02915 0.03133 Eigenvalues --- 0.03426 0.03563 0.04012 0.04265 0.04509 Eigenvalues --- 0.04732 0.05193 0.05328 0.05393 0.05521 Eigenvalues --- 0.06531 0.06904 0.08477 0.09126 0.11971 Eigenvalues --- 0.12148 0.12633 0.13191 0.13432 0.13605 Eigenvalues --- 0.13871 0.14211 0.14385 0.14735 0.14889 Eigenvalues --- 0.15202 0.15569 0.15907 0.15975 0.16040 Eigenvalues --- 0.16133 0.16313 0.16510 0.16621 0.17043 Eigenvalues --- 0.17247 0.18611 0.19466 0.19853 0.20021 Eigenvalues --- 0.21488 0.21859 0.22014 0.23407 0.27485 Eigenvalues --- 0.31030 0.32534 0.33228 0.33614 0.33781 Eigenvalues --- 0.33872 0.33921 0.33996 0.34042 0.34144 Eigenvalues --- 0.34192 0.34368 0.34496 0.34616 0.34745 Eigenvalues --- 0.34826 0.35087 0.35122 0.35131 0.35158 Eigenvalues --- 0.35198 0.35292 0.35385 0.41508 0.41583 Eigenvalues --- 0.42277 0.45544 0.45784 0.46729 0.60021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 10 9 RFO step: Lambda=-9.81282268D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51535 0.88470 -1.61861 0.54278 0.67578 Iteration 1 RMS(Cart)= 0.06053934 RMS(Int)= 0.00054821 Iteration 2 RMS(Cart)= 0.00112633 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000646 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 2.53390 0.00005 0.00011 -0.00001 0.00011 2.53400 R2 2.84060 -0.00013 -0.00018 -0.00017 -0.00035 2.84024 R3 2.06129 0.00002 0.00004 0.00007 0.00011 2.06139 R4 2.87974 0.00001 0.00026 0.00004 0.00030 2.88004 R5 2.06361 0.00000 0.00003 0.00009 0.00012 2.06373 R6 2.08432 -0.00006 -0.00029 -0.00011 -0.00040 2.08392 R7 2.94137 -0.00014 0.00068 -0.00029 0.00039 2.94176 R8 3.65574 -0.00013 -0.00203 -0.00054 -0.00257 3.65317 R9 2.07404 0.00001 -0.00009 0.00002 -0.00007 2.07397 R10 2.06572 -0.00006 -0.00010 0.00020 0.00010 2.06582 R11 2.07355 0.00024 0.00018 0.00011 0.00029 2.07384 R12 3.57647 0.00001 0.00002 -0.00043 -0.00041 3.57607 R13 3.58798 0.00023 -0.00036 0.00093 0.00058 3.58856 R14 3.59017 0.00020 0.00046 -0.00005 0.00041 3.59058 R15 2.07176 -0.00003 -0.00003 -0.00007 -0.00010 2.07166 R16 2.07062 -0.00003 0.00014 -0.00001 0.00013 2.07075 R17 2.07125 0.00011 0.00004 -0.00015 -0.00012 2.07114 R18 2.07228 0.00001 0.00024 -0.00007 0.00016 2.07244 R19 2.07217 0.00007 -0.00014 0.00021 0.00007 2.07224 R20 2.06657 -0.00005 -0.00027 0.00005 -0.00022 2.06635 R21 2.66132 0.00010 0.00045 -0.00013 0.00032 2.66165 R22 2.65790 0.00004 -0.00040 0.00028 -0.00012 2.65778 R23 2.63722 -0.00005 -0.00031 0.00007 -0.00025 2.63697 R24 2.05743 0.00009 0.00042 -0.00010 0.00032 2.05775 R25 2.63876 0.00001 0.00029 -0.00019 0.00010 2.63887 R26 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R27 2.63670 -0.00003 -0.00030 0.00021 -0.00009 2.63661 R28 2.05429 0.00000 -0.00001 -0.00001 -0.00002 2.05428 R29 2.63947 0.00002 0.00035 -0.00013 0.00022 2.63969 R30 2.05482 0.00000 0.00001 -0.00002 -0.00001 2.05480 R31 2.05536 -0.00010 -0.00020 0.00015 -0.00004 2.05531 R32 2.07475 0.00006 0.00022 0.00006 0.00028 2.07502 R33 2.07773 -0.00007 -0.00027 -0.00013 -0.00039 2.07734 R34 2.06363 -0.00023 -0.00059 -0.00020 -0.00079 2.06284 A1 2.24805 0.00008 0.00099 0.00128 0.00226 2.25031 A2 2.03082 -0.00003 -0.00051 -0.00033 -0.00085 2.02997 A3 1.99940 -0.00004 -0.00045 -0.00059 -0.00105 1.99834 A4 2.30242 0.00051 0.00211 0.00143 0.00356 2.30597 A5 2.00331 0.00013 -0.00107 -0.00074 -0.00179 2.00152 A6 1.97060 -0.00035 -0.00149 -0.00036 -0.00183 1.96877 A7 1.90656 0.00003 0.00090 0.00011 0.00104 1.90760 A8 1.87454 0.00074 -0.00090 -0.00011 -0.00102 1.87352 A9 2.05379 -0.00045 0.00068 0.00043 0.00112 2.05491 A10 1.80828 0.00215 -0.00079 0.00108 0.00028 1.80856 A11 1.91705 -0.00162 0.00527 -0.00038 0.00492 1.92196 A12 1.88714 -0.00042 -0.00573 -0.00104 -0.00678 1.88036 A13 1.92459 0.00016 0.00056 0.00064 0.00120 1.92579 A14 1.95506 -0.00004 -0.00051 -0.00024 -0.00075 1.95431 A15 1.94915 -0.00020 -0.00052 -0.00014 -0.00066 1.94849 A16 1.88318 -0.00004 -0.00008 -0.00029 -0.00037 1.88281 A17 1.86926 0.00004 0.00004 -0.00012 -0.00007 1.86919 A18 1.87913 0.00007 0.00055 0.00013 0.00068 1.87980 A19 1.90238 -0.00029 -0.00341 -0.00026 -0.00366 1.89872 A20 2.01228 0.00019 0.00862 -0.00046 0.00817 2.02045 A21 1.88261 0.00002 -0.00416 -0.00094 -0.00511 1.87750 A22 1.90481 0.00018 -0.00149 0.00192 0.00044 1.90525 A23 1.91474 0.00013 0.00288 0.00058 0.00347 1.91821 A24 1.84495 -0.00022 -0.00242 -0.00085 -0.00328 1.84167 A25 1.94263 -0.00003 0.00105 -0.00006 0.00099 1.94362 A26 1.92065 0.00005 -0.00109 0.00084 -0.00025 1.92040 A27 1.96077 0.00006 0.00047 -0.00073 -0.00026 1.96051 A28 1.88478 0.00001 -0.00106 -0.00050 -0.00156 1.88322 A29 1.88014 0.00001 0.00027 0.00011 0.00038 1.88052 A30 1.87178 -0.00011 0.00030 0.00034 0.00064 1.87242 A31 1.89625 -0.00006 -0.00406 0.00043 -0.00363 1.89263 A32 1.96561 0.00009 0.00056 -0.00110 -0.00053 1.96508 A33 1.96515 -0.00005 0.00260 0.00065 0.00325 1.96840 A34 1.87221 -0.00002 -0.00099 -0.00016 -0.00114 1.87107 A35 1.87938 0.00003 0.00046 -0.00069 -0.00024 1.87914 A36 1.88119 0.00001 0.00124 0.00084 0.00209 1.88328 A37 2.10584 -0.00022 -0.00173 -0.00160 -0.00333 2.10251 A38 2.13176 0.00025 0.00162 0.00165 0.00328 2.13504 A39 2.04551 -0.00004 0.00010 -0.00007 0.00003 2.04554 A40 2.12285 0.00002 -0.00004 0.00022 0.00018 2.12303 A41 2.09164 -0.00002 0.00024 -0.00039 -0.00015 2.09149 A42 2.06869 0.00000 -0.00020 0.00018 -0.00002 2.06866 A43 2.09399 -0.00001 -0.00006 -0.00014 -0.00020 2.09379 A44 2.09351 0.00000 0.00010 0.00002 0.00011 2.09362 A45 2.09569 0.00001 -0.00003 0.00012 0.00009 2.09578 A46 2.08692 0.00003 0.00008 0.00001 0.00009 2.08701 A47 2.09779 -0.00002 -0.00013 0.00003 -0.00011 2.09768 A48 2.09848 -0.00001 0.00005 -0.00004 0.00002 2.09849 A49 2.09522 0.00000 0.00002 0.00013 0.00014 2.09537 A50 2.09536 0.00000 0.00008 -0.00013 -0.00005 2.09531 A51 2.09260 0.00000 -0.00010 0.00000 -0.00010 2.09251 A52 2.12187 0.00000 -0.00009 -0.00015 -0.00024 2.12163 A53 2.09004 0.00004 -0.00007 0.00040 0.00033 2.09037 A54 2.07128 -0.00003 0.00016 -0.00026 -0.00009 2.07118 A55 1.92031 -0.00005 -0.00066 -0.00007 -0.00073 1.91958 A56 1.95486 -0.00001 -0.00018 -0.00117 -0.00135 1.95351 A57 1.96327 -0.00002 0.00000 0.00085 0.00085 1.96412 A58 1.85590 0.00003 -0.00017 0.00007 -0.00009 1.85581 A59 1.87878 0.00005 0.00061 0.00011 0.00072 1.87950 A60 1.88599 0.00001 0.00042 0.00022 0.00064 1.88663 D1 0.20453 -0.00158 0.00206 -0.00641 -0.00435 0.20018 D2 -3.07383 0.00133 -0.00196 -0.00331 -0.00527 -3.07909 D3 -3.05025 -0.00149 0.00216 -0.00246 -0.00031 -3.05056 D4 -0.04543 0.00141 -0.00186 0.00064 -0.00122 -0.04665 D5 2.24180 0.00008 0.00207 0.00272 0.00479 2.24659 D6 -1.98109 0.00007 0.00133 0.00203 0.00336 -1.97773 D7 0.14732 0.00006 0.00175 0.00208 0.00382 0.15115 D8 -0.78829 0.00000 0.00198 -0.00118 0.00080 -0.78749 D9 1.27200 -0.00001 0.00124 -0.00187 -0.00063 1.27137 D10 -2.88277 -0.00002 0.00166 -0.00182 -0.00017 -2.88293 D11 -1.30900 0.00569 0.00000 0.00000 0.00000 -1.30900 D12 3.02383 0.00281 0.00094 -0.00125 -0.00031 3.02352 D13 0.89148 0.00308 0.00881 -0.00008 0.00873 0.90021 D14 1.96738 0.00280 0.00394 -0.00303 0.00091 1.96830 D15 0.01703 -0.00008 0.00488 -0.00428 0.00060 0.01763 D16 -2.11532 0.00020 0.01275 -0.00311 0.00964 -2.10568 D17 0.94215 0.00050 -0.00831 0.00078 -0.00752 0.93462 D18 3.03971 0.00053 -0.00837 0.00070 -0.00767 3.03203 D19 -1.13403 0.00046 -0.00839 0.00059 -0.00780 -1.14182 D20 -1.07441 -0.00084 -0.00860 0.00021 -0.00840 -1.08281 D21 1.02315 -0.00080 -0.00866 0.00012 -0.00855 1.01460 D22 3.13261 -0.00087 -0.00868 0.00002 -0.00867 3.12393 D23 -3.10821 0.00014 -0.01176 0.00057 -0.01119 -3.11939 D24 -1.01065 0.00018 -0.01182 0.00048 -0.01134 -1.02199 D25 1.09881 0.00011 -0.01184 0.00038 -0.01146 1.08734 D26 0.76941 0.00080 0.04015 0.00616 0.04631 0.81571 D27 -1.37923 0.00066 0.03856 0.00416 0.04274 -1.33648 D28 2.84733 0.00081 0.03933 0.00617 0.04551 2.89284 D29 2.96475 -0.00100 0.04689 0.00631 0.05318 3.01793 D30 0.81612 -0.00115 0.04531 0.00432 0.04962 0.86574 D31 -1.24051 -0.00100 0.04607 0.00633 0.05238 -1.18813 D32 -1.35648 0.00049 0.04556 0.00685 0.05240 -1.30408 D33 2.77807 0.00034 0.04397 0.00485 0.04884 2.82691 D34 0.72145 0.00049 0.04473 0.00686 0.05160 0.77305 D35 3.13659 -0.00011 -0.00386 -0.00680 -0.01067 3.12592 D36 -1.05777 -0.00009 -0.00523 -0.00692 -0.01216 -1.06993 D37 1.02644 -0.00015 -0.00529 -0.00640 -0.01169 1.01475 D38 -0.93503 0.00005 0.00364 -0.00624 -0.00259 -0.93762 D39 1.15379 0.00007 0.00228 -0.00636 -0.00407 1.14972 D40 -3.04517 0.00001 0.00222 -0.00583 -0.00361 -3.04878 D41 1.07882 -0.00004 0.00150 -0.00586 -0.00435 1.07447 D42 -3.11555 -0.00002 0.00014 -0.00597 -0.00583 -3.12138 D43 -1.03133 -0.00009 0.00008 -0.00545 -0.00536 -1.03669 D44 -2.81799 -0.00005 -0.03478 0.00850 -0.02628 -2.84426 D45 -0.74648 -0.00006 -0.03830 0.00791 -0.03039 -0.77687 D46 1.38504 -0.00001 -0.03424 0.00868 -0.02557 1.35947 D47 1.31786 0.00006 -0.03536 0.00766 -0.02770 1.29016 D48 -2.89382 0.00005 -0.03888 0.00707 -0.03181 -2.92563 D49 -0.76229 0.00009 -0.03482 0.00783 -0.02699 -0.78929 D50 -0.74038 -0.00007 -0.03669 0.00647 -0.03021 -0.77059 D51 1.33112 -0.00008 -0.04021 0.00588 -0.03432 1.29680 D52 -2.82053 -0.00003 -0.03615 0.00665 -0.02950 -2.85003 D53 1.29996 0.00004 -0.06365 0.00629 -0.05737 1.24259 D54 -1.85601 0.00010 -0.06319 0.00473 -0.05847 -1.91448 D55 -2.91319 -0.00022 -0.06856 0.00576 -0.06281 -2.97599 D56 0.21402 -0.00016 -0.06810 0.00420 -0.06391 0.15012 D57 -0.86160 -0.00006 -0.07021 0.00784 -0.06235 -0.92395 D58 2.26561 0.00000 -0.06975 0.00628 -0.06345 2.20216 D59 3.13379 0.00006 -0.00076 -0.00216 -0.00292 3.13087 D60 -0.00395 0.00002 -0.00257 -0.00163 -0.00420 -0.00814 D61 0.00588 -0.00001 -0.00121 -0.00069 -0.00190 0.00398 D62 -3.13185 -0.00004 -0.00302 -0.00016 -0.00318 -3.13503 D63 -3.13015 -0.00006 0.00075 0.00212 0.00287 -3.12728 D64 0.00865 -0.00007 0.00109 0.00233 0.00342 0.01207 D65 -0.00247 0.00000 0.00117 0.00060 0.00177 -0.00069 D66 3.13633 -0.00001 0.00151 0.00081 0.00232 3.13866 D67 -0.00484 0.00000 0.00036 0.00020 0.00056 -0.00427 D68 3.14050 0.00000 -0.00016 0.00028 0.00013 3.14062 D69 3.13294 0.00003 0.00215 -0.00033 0.00182 3.13477 D70 -0.00491 0.00003 0.00163 -0.00024 0.00139 -0.00352 D71 0.00018 0.00001 0.00057 0.00040 0.00097 0.00115 D72 -3.13918 0.00001 -0.00006 0.00010 0.00004 -3.13913 D73 3.13803 0.00001 0.00109 0.00032 0.00141 3.13944 D74 -0.00133 0.00001 0.00047 0.00001 0.00048 -0.00085 D75 0.00317 -0.00001 -0.00061 -0.00049 -0.00110 0.00207 D76 -3.13825 0.00001 -0.00094 -0.00029 -0.00123 -3.13948 D77 -3.14066 -0.00001 0.00002 -0.00019 -0.00017 -3.14083 D78 0.00111 0.00001 -0.00031 0.00001 -0.00030 0.00080 D79 -0.00199 0.00000 -0.00029 -0.00002 -0.00031 -0.00230 D80 -3.14082 0.00002 -0.00062 -0.00023 -0.00085 3.14151 D81 3.13943 -0.00001 0.00004 -0.00022 -0.00017 3.13925 D82 0.00060 0.00000 -0.00029 -0.00043 -0.00072 -0.00012 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.192532 0.001800 NO RMS Displacement 0.060624 0.001200 NO Predicted change in Energy=-4.436545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041979 0.080753 0.010466 2 6 0 1.132580 -0.352785 0.659115 3 6 0 2.040364 0.309529 1.688677 4 1 0 2.688119 1.045360 1.183649 5 6 0 3.038879 -0.773525 2.191978 6 1 0 3.553948 -1.241369 1.343255 7 1 0 3.799090 -0.352408 2.855147 8 1 0 2.525390 -1.574410 2.739025 9 14 0 1.208398 1.109636 3.239426 10 6 0 -0.056344 -0.106571 3.948187 11 1 0 -0.543836 0.299946 4.842008 12 1 0 -0.834506 -0.314357 3.205186 13 1 0 0.396863 -1.066155 4.222069 14 6 0 0.366395 2.787149 2.951134 15 1 0 0.211202 3.269119 3.923939 16 1 0 0.978123 3.467093 2.346191 17 1 0 -0.609928 2.693321 2.467758 18 6 0 2.575100 1.439738 4.517458 19 6 0 3.522156 2.459961 4.302860 20 6 0 4.528266 2.731795 5.230793 21 6 0 4.610046 1.986989 6.409176 22 6 0 3.682307 0.972765 6.648622 23 6 0 2.680932 0.705243 5.712185 24 1 0 1.969655 -0.090432 5.921732 25 1 0 3.737590 0.389320 7.564525 26 1 0 5.390970 2.197188 7.135614 27 1 0 5.245801 3.525429 5.036799 28 1 0 3.476326 3.059406 3.394947 29 6 0 -0.514402 1.474342 -0.075183 30 1 0 -0.690023 1.744439 -1.124911 31 1 0 -1.485452 1.560625 0.432792 32 1 0 0.158742 2.220506 0.351111 33 1 0 -0.468425 -0.649518 -0.618922 34 1 0 1.358280 -1.411476 0.514654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340937 0.000000 3 C 2.619595 1.524051 0.000000 4 H 3.051047 2.156305 1.102764 0.000000 5 C 3.803971 2.482069 1.556711 2.109053 0.000000 6 H 3.982244 2.668455 2.194433 2.450360 1.097500 7 H 4.732412 3.454393 2.211771 2.445796 1.093184 8 H 4.043753 2.785375 2.210816 3.051045 1.097428 9 Si 3.584037 2.966889 1.933174 2.533758 2.827384 10 C 3.943400 3.506017 3.110419 4.062228 3.620705 11 H 4.871860 4.553353 4.076969 4.938093 4.583758 12 H 3.336251 3.217667 3.309669 4.283029 4.029955 13 H 4.379377 3.707401 3.318385 4.352051 3.344719 14 C 4.009658 3.962269 3.245700 3.398269 4.516291 15 H 5.050701 4.962480 4.135384 4.311544 5.228615 16 H 4.218919 4.178702 3.395716 3.184396 4.717344 17 H 3.645377 3.947947 3.648764 3.904078 5.040720 18 C 5.345701 4.492306 3.092784 3.358957 3.243683 19 C 6.016387 5.186376 3.695135 3.525081 3.891633 20 C 7.376084 6.476540 4.960203 4.754953 4.872365 21 C 8.089776 7.115513 5.630298 5.646823 5.279560 22 C 7.623175 6.643222 5.266585 5.555143 4.829617 23 C 6.313769 5.389837 4.093353 4.541297 3.834937 24 H 6.219992 5.335228 4.252496 4.925002 3.939659 25 H 8.415258 7.417647 6.116578 6.499797 5.541179 26 H 9.157442 8.159736 6.667754 6.637620 6.228724 27 H 8.013089 7.150053 5.641521 5.247785 5.607541 28 H 5.667613 4.961953 3.540504 3.093136 4.041021 29 C 1.502992 2.567126 3.315844 3.467683 4.776896 30 H 2.143072 3.301966 4.174956 4.150904 5.589866 31 H 2.168277 3.250608 3.946374 4.271765 5.386331 32 H 2.169842 2.768584 2.996901 2.910642 4.544029 33 H 1.090843 2.069939 3.541018 4.010692 4.496412 34 H 2.052707 1.092079 2.192129 2.872642 2.458620 6 7 8 9 10 6 H 0.000000 7 H 1.770921 0.000000 8 H 1.765509 1.768922 0.000000 9 Si 3.824172 2.999488 3.031332 0.000000 10 C 4.594306 4.014915 3.206552 1.892372 0.000000 11 H 5.604352 4.820185 4.166041 2.508822 1.096276 12 H 4.856405 4.646954 3.618556 2.490459 1.095793 13 H 4.276149 3.735379 2.643552 2.521555 1.095998 14 C 5.382817 4.652894 4.871288 1.898982 3.089731 15 H 6.178866 5.208715 5.497205 2.475142 3.386362 16 H 5.459887 4.775508 5.288205 2.531501 4.050628 17 H 5.838163 5.372706 5.302578 2.531766 3.215201 18 C 4.268728 2.733718 3.500055 1.900054 3.104777 19 C 4.739211 3.175214 4.440189 2.882316 4.417980 20 C 5.643428 3.960771 5.363192 4.197436 5.542567 21 C 6.099278 4.331461 5.522623 4.731625 5.675796 22 C 5.750286 4.019972 4.807443 4.214449 4.736543 23 C 4.861996 3.245238 3.749760 2.906274 3.356102 24 H 4.979667 3.580420 3.555370 3.035529 2.828394 25 H 6.434055 4.767828 5.348936 5.061832 5.264765 26 H 6.982102 5.230384 6.462700 5.818673 6.718648 27 H 6.263146 4.678697 6.220029 5.036589 6.518378 28 H 4.765725 3.469299 4.775643 2.994877 4.775902 29 C 5.092988 5.525402 5.143442 3.753357 4.347023 30 H 5.746145 6.355294 6.023591 4.801502 5.437289 31 H 5.837436 6.119957 5.588740 3.916301 4.144863 32 H 4.949379 5.112946 5.069965 3.267748 4.289580 33 H 4.514412 5.510818 4.592839 4.559958 4.617693 34 H 2.352972 3.543598 2.517245 3.715219 3.936126 11 12 13 14 15 11 H 0.000000 12 H 1.772299 0.000000 13 H 1.770727 1.765084 0.000000 14 C 3.254243 3.335573 4.057605 0.000000 15 H 3.198268 3.801501 4.349477 1.096690 0.000000 16 H 4.310021 4.280521 4.940356 1.096582 1.765404 17 H 3.371895 3.104893 4.269063 1.093464 1.768123 18 C 3.336499 4.052694 3.333388 3.024444 3.047444 19 C 4.635584 5.280363 4.712481 3.448629 3.429393 20 C 5.638374 6.491645 5.701793 4.745638 4.542426 21 C 5.644877 6.723459 5.644115 5.532349 5.212494 22 C 4.645087 5.823705 4.565030 5.287597 4.974506 23 C 3.364611 4.436546 3.251964 4.161108 3.983824 24 H 2.763302 3.910637 2.512879 4.435692 4.286014 25 H 5.074515 6.356340 4.944783 6.196605 5.829453 26 H 6.639434 7.778990 6.639221 6.565385 6.188206 27 H 6.630353 7.420843 6.727454 5.357580 5.162494 28 H 5.086286 5.477368 5.214161 3.153215 3.314340 29 C 5.055575 3.750031 5.074535 3.414361 4.443051 30 H 6.141014 4.796797 6.137667 4.337904 5.350490 31 H 4.681573 3.409612 4.980131 3.357937 4.240954 32 H 4.934604 3.944339 5.083617 2.669143 3.723901 33 H 5.543368 3.856183 4.935332 5.025227 6.037814 34 H 5.027226 3.640184 3.845581 4.954667 5.903133 16 17 18 19 20 16 H 0.000000 17 H 1.770708 0.000000 18 C 3.372670 3.989629 0.000000 19 C 3.363773 4.527270 1.408482 0.000000 20 C 4.633045 5.834114 2.448084 1.395425 0.000000 21 C 5.647072 6.578891 2.831799 2.417390 1.396428 22 C 5.660848 6.234037 2.446596 2.782086 2.412483 23 C 4.675178 5.030758 1.406434 2.402684 2.784114 24 H 5.140390 5.131614 2.163324 3.396397 3.871545 25 H 6.657203 7.084234 3.426278 3.869422 3.399803 26 H 6.635092 7.618780 3.918877 3.403823 2.158334 27 H 5.045379 6.448406 3.428187 2.155190 1.087357 28 H 2.739912 4.206087 2.166924 1.088917 2.141083 29 C 3.473002 2.821628 5.535212 6.035935 7.427185 30 H 4.218862 3.716727 6.526117 6.907614 8.282535 31 H 3.655806 2.488097 5.760832 6.392368 7.781854 32 H 2.491126 2.300999 4.879224 5.194826 6.570042 33 H 5.275499 4.552163 6.325381 7.058154 8.403534 34 H 5.224891 4.953566 5.062856 5.832743 7.032601 21 22 23 24 25 21 C 0.000000 22 C 1.395236 0.000000 23 C 2.418708 1.396866 0.000000 24 H 3.394841 2.142881 1.087624 0.000000 25 H 2.156051 1.087355 2.155805 2.460595 0.000000 26 H 1.087078 2.157754 3.405342 4.290934 2.487170 27 H 2.157406 3.399791 3.871453 4.958901 4.301079 28 H 3.394256 3.870775 3.397694 4.310009 4.958124 29 C 8.280682 7.941883 6.655472 6.676979 8.810326 30 H 9.214773 8.952127 7.693449 7.752149 9.846137 31 H 8.547166 8.104804 6.779559 6.692698 8.917047 32 H 7.521223 7.323320 6.115438 6.296956 8.258010 33 H 9.062903 8.525115 7.199775 7.002640 9.259512 34 H 7.541150 6.979346 5.765782 5.599591 7.655368 26 27 28 29 30 26 H 0.000000 27 H 2.488036 0.000000 28 H 4.289740 2.458434 0.000000 29 C 9.348343 7.969898 5.520883 0.000000 30 H 10.267411 8.739142 6.286233 1.098055 0.000000 31 H 9.623835 8.388510 5.969920 1.099282 1.758674 32 H 8.567744 7.038229 4.579854 1.091609 1.767960 33 H 10.127640 9.059236 6.740055 2.192841 2.456861 34 H 8.551150 7.741812 5.724596 3.490386 4.104086 31 32 33 34 31 H 0.000000 32 H 1.773552 0.000000 33 H 2.650506 3.093759 0.000000 34 H 4.114231 3.828438 2.280883 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1877723 0.3347578 0.3243202 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.7180458578 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001585 -0.002623 0.000684 Rot= 1.000000 0.000107 -0.000240 -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) = -796.929810349 A.U. after 12 cycles NFock= 12 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 0.004462397 0.002746344 -0.005703744 2 6 -0.008430893 -0.003158597 0.009466850 3 6 0.009018418 -0.004979796 -0.004839444 4 1 -0.005155782 0.005325422 0.001117071 5 6 -0.000035865 0.000033613 0.000010536 6 1 0.000002499 -0.000003806 0.000001188 7 1 0.000005165 -0.000027685 -0.000013829 8 1 -0.000036755 -0.000009980 0.000045267 9 14 0.000013259 0.000065348 -0.000088149 10 6 0.000026505 0.000040179 0.000047647 11 1 0.000004652 -0.000002917 0.000010445 12 1 0.000009528 -0.000015994 -0.000033657 13 1 -0.000014988 -0.000065190 -0.000041455 14 6 -0.000006426 -0.000017922 0.000087061 15 1 0.000036574 -0.000013675 0.000038855 16 1 -0.000022637 0.000009833 0.000014303 17 1 0.000053101 -0.000027729 -0.000096943 18 6 -0.000075641 0.000019729 0.000100273 19 6 0.000054667 0.000007677 0.000032003 20 6 -0.000015931 -0.000001148 -0.000061899 21 6 -0.000021476 -0.000066873 0.000035911 22 6 0.000065483 0.000023622 0.000004465 23 6 -0.000036068 -0.000015367 -0.000051856 24 1 -0.000000190 0.000060690 -0.000007165 25 1 -0.000005888 -0.000004842 0.000006486 26 1 -0.000006133 0.000000165 0.000008946 27 1 -0.000001065 -0.000004977 0.000009975 28 1 -0.000005832 0.000032751 -0.000019483 29 6 -0.000011486 -0.000087451 -0.000162937 30 1 -0.000000041 0.000021831 0.000015455 31 1 0.000023627 0.000057052 0.000026193 32 1 0.000022184 0.000040766 0.000079546 33 1 0.000037324 -0.000003428 -0.000001540 34 1 0.000047712 0.000022356 -0.000036372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009466850 RMS 0.002020876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768239 RMS 0.000695566 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 7 8 9 10 11 12 13 14 DE= -4.34D-05 DEPred=-4.44D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 7.5181D-01 6.9846D-01 Trust test= 9.79D-01 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00065 0.00158 0.00213 0.00257 Eigenvalues --- 0.00345 0.01109 0.01233 0.01844 0.01992 Eigenvalues --- 0.02063 0.02139 0.02175 0.02282 0.02338 Eigenvalues --- 0.02403 0.02419 0.02514 0.02854 0.03096 Eigenvalues --- 0.03323 0.03616 0.04047 0.04220 0.04575 Eigenvalues --- 0.04739 0.05205 0.05323 0.05400 0.05519 Eigenvalues --- 0.06647 0.06914 0.08483 0.09102 0.11944 Eigenvalues --- 0.12139 0.12663 0.13154 0.13439 0.13601 Eigenvalues --- 0.13818 0.14368 0.14414 0.14608 0.14886 Eigenvalues --- 0.15198 0.15506 0.15920 0.15974 0.16045 Eigenvalues --- 0.16144 0.16283 0.16334 0.16614 0.16979 Eigenvalues --- 0.17254 0.18595 0.19421 0.19844 0.20015 Eigenvalues --- 0.21430 0.21848 0.22020 0.23420 0.27496 Eigenvalues --- 0.31008 0.32574 0.33404 0.33639 0.33769 Eigenvalues --- 0.33878 0.33941 0.34007 0.34014 0.34119 Eigenvalues --- 0.34182 0.34370 0.34519 0.34629 0.34738 Eigenvalues --- 0.34823 0.35033 0.35126 0.35131 0.35158 Eigenvalues --- 0.35176 0.35276 0.35404 0.41522 0.41650 Eigenvalues --- 0.44192 0.45556 0.45796 0.46733 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: 14 13 12 11 10 RFO step: Lambda=-3.42410271D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87049 -0.09107 0.25904 -0.85532 0.81686 Iteration 1 RMS(Cart)= 0.00750757 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 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 2.53400 -0.00001 -0.00003 0.00003 -0.00001 2.53400 R2 2.84024 0.00001 -0.00012 0.00026 0.00014 2.84039 R3 2.06139 -0.00001 0.00000 -0.00009 -0.00009 2.06130 R4 2.88004 -0.00003 0.00009 -0.00024 -0.00015 2.87989 R5 2.06373 -0.00001 -0.00002 -0.00004 -0.00006 2.06367 R6 2.08392 0.00001 -0.00003 0.00009 0.00006 2.08398 R7 2.94176 -0.00002 0.00000 -0.00022 -0.00023 2.94153 R8 3.65317 -0.00003 0.00035 0.00016 0.00051 3.65368 R9 2.07397 0.00000 0.00000 0.00004 0.00004 2.07402 R10 2.06582 -0.00001 -0.00005 -0.00009 -0.00014 2.06568 R11 2.07384 0.00005 0.00003 0.00009 0.00012 2.07396 R12 3.57607 0.00001 0.00004 0.00001 0.00006 3.57612 R13 3.58856 -0.00008 -0.00001 -0.00067 -0.00069 3.58787 R14 3.59058 0.00002 0.00020 -0.00004 0.00015 3.59074 R15 2.07166 0.00001 0.00000 -0.00001 -0.00001 2.07165 R16 2.07075 0.00002 -0.00001 0.00010 0.00009 2.07084 R17 2.07114 0.00004 0.00005 0.00018 0.00023 2.07136 R18 2.07244 0.00002 0.00001 0.00007 0.00008 2.07252 R19 2.07224 -0.00002 -0.00009 0.00006 -0.00003 2.07221 R20 2.06635 0.00000 0.00002 -0.00009 -0.00007 2.06627 R21 2.66165 0.00005 0.00003 0.00015 0.00018 2.66182 R22 2.65778 -0.00006 -0.00002 -0.00029 -0.00031 2.65746 R23 2.63697 -0.00003 0.00000 -0.00017 -0.00018 2.63679 R24 2.05775 0.00004 0.00003 0.00008 0.00010 2.05786 R25 2.63887 0.00004 0.00002 0.00023 0.00025 2.63912 R26 2.05481 0.00000 0.00000 -0.00001 -0.00002 2.05479 R27 2.63661 -0.00005 -0.00003 -0.00021 -0.00025 2.63637 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63969 0.00003 0.00001 0.00017 0.00018 2.63988 R30 2.05480 0.00000 0.00000 0.00001 0.00002 2.05482 R31 2.05531 -0.00005 -0.00004 -0.00010 -0.00015 2.05516 R32 2.07502 -0.00001 0.00006 -0.00026 -0.00020 2.07482 R33 2.07734 0.00000 -0.00001 0.00014 0.00013 2.07747 R34 2.06284 0.00007 -0.00005 0.00054 0.00049 2.06333 A1 2.25031 -0.00006 -0.00014 -0.00109 -0.00123 2.24908 A2 2.02997 0.00000 0.00006 0.00007 0.00013 2.03010 A3 1.99834 0.00006 0.00006 0.00099 0.00105 1.99939 A4 2.30597 0.00006 -0.00001 -0.00080 -0.00080 2.30517 A5 2.00152 0.00031 0.00017 0.00071 0.00089 2.00241 A6 1.96877 -0.00007 -0.00009 0.00029 0.00020 1.96897 A7 1.90760 0.00008 -0.00014 -0.00020 -0.00033 1.90727 A8 1.87352 0.00078 0.00000 0.00004 0.00003 1.87355 A9 2.05491 -0.00052 -0.00035 -0.00038 -0.00072 2.05420 A10 1.80856 0.00206 0.00020 0.00090 0.00110 1.80966 A11 1.92196 -0.00171 0.00025 -0.00016 0.00010 1.92207 A12 1.88036 -0.00026 0.00008 -0.00001 0.00007 1.88043 A13 1.92579 0.00001 -0.00003 -0.00002 -0.00004 1.92574 A14 1.95431 0.00004 -0.00001 0.00040 0.00040 1.95470 A15 1.94849 -0.00003 0.00002 -0.00019 -0.00017 1.94832 A16 1.88281 -0.00002 0.00006 -0.00010 -0.00004 1.88277 A17 1.86919 0.00002 0.00005 0.00002 0.00007 1.86926 A18 1.87980 -0.00001 -0.00009 -0.00014 -0.00023 1.87957 A19 1.89872 -0.00011 -0.00009 -0.00146 -0.00155 1.89716 A20 2.02045 0.00006 0.00016 0.00102 0.00118 2.02163 A21 1.87750 0.00004 0.00049 0.00064 0.00113 1.87862 A22 1.90525 0.00004 -0.00024 0.00029 0.00006 1.90531 A23 1.91821 0.00003 -0.00037 0.00031 -0.00006 1.91815 A24 1.84167 -0.00007 0.00004 -0.00076 -0.00073 1.84095 A25 1.94362 0.00001 -0.00008 0.00109 0.00101 1.94463 A26 1.92040 -0.00003 0.00001 -0.00092 -0.00091 1.91949 A27 1.96051 0.00003 0.00010 -0.00021 -0.00012 1.96039 A28 1.88322 0.00002 0.00000 0.00064 0.00064 1.88386 A29 1.88052 0.00000 0.00014 0.00002 0.00017 1.88069 A30 1.87242 -0.00003 -0.00017 -0.00063 -0.00080 1.87162 A31 1.89263 -0.00005 -0.00021 -0.00022 -0.00043 1.89220 A32 1.96508 0.00004 0.00023 -0.00022 0.00002 1.96510 A33 1.96840 -0.00005 0.00005 0.00028 0.00033 1.96873 A34 1.87107 0.00000 0.00008 -0.00013 -0.00004 1.87103 A35 1.87914 0.00008 0.00009 0.00085 0.00093 1.88007 A36 1.88328 -0.00002 -0.00025 -0.00053 -0.00077 1.88251 A37 2.10251 0.00000 0.00044 0.00018 0.00062 2.10313 A38 2.13504 0.00000 -0.00042 -0.00021 -0.00063 2.13441 A39 2.04554 0.00000 -0.00001 0.00004 0.00004 2.04558 A40 2.12303 -0.00001 -0.00003 -0.00007 -0.00010 2.12293 A41 2.09149 0.00001 0.00011 -0.00002 0.00009 2.09158 A42 2.06866 0.00000 -0.00008 0.00009 0.00000 2.06867 A43 2.09379 0.00000 0.00002 0.00003 0.00005 2.09384 A44 2.09362 0.00000 0.00000 0.00008 0.00008 2.09370 A45 2.09578 -0.00001 -0.00002 -0.00010 -0.00013 2.09565 A46 2.08701 0.00000 0.00000 -0.00001 -0.00001 2.08700 A47 2.09768 0.00000 0.00000 -0.00005 -0.00005 2.09764 A48 2.09849 0.00000 -0.00001 0.00006 0.00006 2.09855 A49 2.09537 0.00000 -0.00002 -0.00004 -0.00006 2.09530 A50 2.09531 0.00000 0.00000 0.00010 0.00010 2.09541 A51 2.09251 0.00000 0.00002 -0.00006 -0.00004 2.09247 A52 2.12163 0.00001 0.00003 0.00005 0.00008 2.12171 A53 2.09037 -0.00002 -0.00005 -0.00011 -0.00016 2.09021 A54 2.07118 0.00001 0.00002 0.00007 0.00008 2.07127 A55 1.91958 0.00004 0.00005 0.00083 0.00088 1.92046 A56 1.95351 0.00005 0.00011 0.00065 0.00075 1.95427 A57 1.96412 -0.00003 -0.00017 -0.00069 -0.00086 1.96326 A58 1.85581 -0.00002 -0.00005 0.00030 0.00024 1.85605 A59 1.87950 0.00001 -0.00001 0.00010 0.00009 1.87959 A60 1.88663 -0.00006 0.00007 -0.00116 -0.00109 1.88554 D1 0.20018 -0.00146 -0.00047 -0.00056 -0.00103 0.19915 D2 -3.07909 0.00150 0.00047 0.00144 0.00191 -3.07718 D3 -3.05056 -0.00148 -0.00076 -0.00081 -0.00157 -3.05213 D4 -0.04665 0.00147 0.00018 0.00120 0.00137 -0.04527 D5 2.24659 -0.00002 -0.00583 0.01047 0.00464 2.25123 D6 -1.97773 0.00002 -0.00579 0.01178 0.00598 -1.97175 D7 0.15115 -0.00004 -0.00574 0.01023 0.00448 0.15563 D8 -0.78749 0.00000 -0.00554 0.01076 0.00521 -0.78227 D9 1.27137 0.00004 -0.00551 0.01206 0.00656 1.27793 D10 -2.88293 -0.00002 -0.00545 0.01052 0.00506 -2.87787 D11 -1.30900 0.00577 0.00000 0.00000 0.00000 -1.30900 D12 3.02352 0.00294 -0.00017 -0.00096 -0.00113 3.02239 D13 0.90021 0.00302 -0.00003 -0.00072 -0.00075 0.89946 D14 1.96830 0.00283 -0.00094 -0.00200 -0.00295 1.96535 D15 0.01763 0.00000 -0.00111 -0.00297 -0.00408 0.01355 D16 -2.10568 0.00008 -0.00097 -0.00273 -0.00370 -2.10938 D17 0.93462 0.00055 -0.00171 -0.00033 -0.00204 0.93258 D18 3.03203 0.00055 -0.00166 -0.00020 -0.00185 3.03018 D19 -1.14182 0.00054 -0.00177 -0.00023 -0.00199 -1.14381 D20 -1.08281 -0.00082 -0.00166 -0.00053 -0.00219 -1.08499 D21 1.01460 -0.00081 -0.00160 -0.00040 -0.00200 1.01260 D22 3.12393 -0.00082 -0.00171 -0.00043 -0.00214 3.12179 D23 -3.11939 0.00024 -0.00209 -0.00077 -0.00286 -3.12226 D24 -1.02199 0.00025 -0.00204 -0.00064 -0.00268 -1.02466 D25 1.08734 0.00024 -0.00214 -0.00067 -0.00281 1.08453 D26 0.81571 0.00079 -0.00598 -0.00040 -0.00637 0.80934 D27 -1.33648 0.00078 -0.00571 -0.00036 -0.00606 -1.34254 D28 2.89284 0.00080 -0.00618 -0.00048 -0.00666 2.88618 D29 3.01793 -0.00110 -0.00618 -0.00115 -0.00734 3.01059 D30 0.86574 -0.00112 -0.00592 -0.00111 -0.00703 0.85871 D31 -1.18813 -0.00110 -0.00639 -0.00123 -0.00763 -1.19576 D32 -1.30408 0.00034 -0.00579 -0.00018 -0.00597 -1.31005 D33 2.82691 0.00032 -0.00552 -0.00014 -0.00565 2.82126 D34 0.77305 0.00034 -0.00599 -0.00026 -0.00626 0.76679 D35 3.12592 -0.00001 -0.00432 0.00398 -0.00034 3.12558 D36 -1.06993 0.00000 -0.00436 0.00487 0.00051 -1.06942 D37 1.01475 -0.00004 -0.00451 0.00332 -0.00119 1.01356 D38 -0.93762 0.00002 -0.00435 0.00446 0.00011 -0.93750 D39 1.14972 0.00003 -0.00439 0.00535 0.00096 1.15068 D40 -3.04878 -0.00001 -0.00454 0.00380 -0.00074 -3.04952 D41 1.07447 -0.00002 -0.00464 0.00389 -0.00076 1.07371 D42 -3.12138 -0.00001 -0.00469 0.00478 0.00009 -3.12129 D43 -1.03669 -0.00005 -0.00484 0.00323 -0.00161 -1.03831 D44 -2.84426 -0.00004 -0.00469 -0.00191 -0.00659 -2.85085 D45 -0.77687 -0.00004 -0.00457 -0.00234 -0.00692 -0.78379 D46 1.35947 -0.00007 -0.00467 -0.00299 -0.00767 1.35180 D47 1.29016 0.00002 -0.00450 -0.00095 -0.00544 1.28473 D48 -2.92563 0.00002 -0.00438 -0.00138 -0.00576 -2.93140 D49 -0.78929 -0.00001 -0.00448 -0.00203 -0.00652 -0.79580 D50 -0.77059 0.00000 -0.00397 -0.00104 -0.00500 -0.77559 D51 1.29680 0.00000 -0.00385 -0.00148 -0.00533 1.29148 D52 -2.85003 -0.00003 -0.00395 -0.00213 -0.00608 -2.85612 D53 1.24259 0.00003 0.00026 -0.00057 -0.00032 1.24227 D54 -1.91448 0.00005 0.00112 0.00098 0.00209 -1.91240 D55 -2.97599 -0.00006 0.00022 -0.00178 -0.00156 -2.97755 D56 0.15012 -0.00004 0.00108 -0.00023 0.00085 0.15097 D57 -0.92395 -0.00003 -0.00023 -0.00170 -0.00192 -0.92588 D58 2.20216 -0.00001 0.00063 -0.00015 0.00048 2.20264 D59 3.13087 0.00003 0.00087 0.00206 0.00292 3.13379 D60 -0.00814 0.00003 0.00078 0.00214 0.00292 -0.00523 D61 0.00398 0.00001 0.00005 0.00059 0.00064 0.00463 D62 -3.13503 0.00001 -0.00004 0.00067 0.00064 -3.13439 D63 -3.12728 -0.00003 -0.00091 -0.00206 -0.00297 -3.13025 D64 0.01207 -0.00004 -0.00095 -0.00224 -0.00320 0.00887 D65 -0.00069 -0.00001 -0.00008 -0.00056 -0.00063 -0.00133 D66 3.13866 -0.00002 -0.00012 -0.00074 -0.00086 3.13779 D67 -0.00427 0.00000 0.00003 -0.00016 -0.00013 -0.00440 D68 3.14062 0.00000 0.00002 -0.00012 -0.00010 3.14052 D69 3.13477 0.00000 0.00012 -0.00024 -0.00012 3.13465 D70 -0.00352 0.00000 0.00010 -0.00020 -0.00009 -0.00361 D71 0.00115 0.00000 -0.00008 -0.00033 -0.00042 0.00074 D72 -3.13913 0.00000 0.00000 -0.00007 -0.00006 -3.13920 D73 3.13944 -0.00001 -0.00007 -0.00037 -0.00045 3.13899 D74 -0.00085 0.00000 0.00002 -0.00011 -0.00009 -0.00094 D75 0.00207 0.00000 0.00006 0.00037 0.00042 0.00249 D76 -3.13948 0.00001 0.00011 0.00038 0.00049 -3.13899 D77 -3.14083 -0.00001 -0.00003 0.00010 0.00007 -3.14076 D78 0.00080 0.00000 0.00002 0.00012 0.00014 0.00094 D79 -0.00230 0.00001 0.00003 0.00009 0.00011 -0.00218 D80 3.14151 0.00001 0.00007 0.00027 0.00034 -3.14133 D81 3.13925 0.00000 -0.00003 0.00007 0.00004 3.13930 D82 -0.00012 0.00000 0.00001 0.00026 0.00027 0.00015 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.027381 0.001800 NO RMS Displacement 0.007507 0.001200 NO Predicted change in Energy=-1.100950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039413 0.073279 0.014784 2 6 0 1.133183 -0.355835 0.661028 3 6 0 2.041444 0.312135 1.686390 4 1 0 2.685157 1.048845 1.177420 5 6 0 3.043905 -0.766536 2.190890 6 1 0 3.556819 -1.237155 1.342365 7 1 0 3.805683 -0.341348 2.849525 8 1 0 2.533840 -1.565961 2.743374 9 14 0 1.209494 1.114128 3.236512 10 6 0 -0.057447 -0.101585 3.942266 11 1 0 -0.546237 0.303479 4.836031 12 1 0 -0.833999 -0.307745 3.197059 13 1 0 0.394408 -1.062329 4.214793 14 6 0 0.369934 2.792644 2.949325 15 1 0 0.209241 3.270774 3.923179 16 1 0 0.985619 3.474696 2.350830 17 1 0 -0.603019 2.701349 2.458808 18 6 0 2.574221 1.442274 4.517275 19 6 0 3.524041 2.460528 4.304946 20 6 0 4.530403 2.727879 5.233768 21 6 0 4.609705 1.980611 6.410920 22 6 0 3.678928 0.968872 6.648313 23 6 0 2.677196 0.705814 5.710847 24 1 0 1.963240 -0.087771 5.918804 25 1 0 3.731894 0.383834 7.563347 26 1 0 5.390949 2.187372 7.138012 27 1 0 5.250184 3.519925 5.041666 28 1 0 3.480163 3.061899 3.398146 29 6 0 -0.520488 1.465593 -0.069995 30 1 0 -0.704512 1.733797 -1.118658 31 1 0 -1.487490 1.552159 0.445740 32 1 0 0.154863 2.213585 0.350220 33 1 0 -0.470008 -0.659179 -0.612774 34 1 0 1.363861 -1.413383 0.516305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340934 0.000000 3 C 2.619055 1.523971 0.000000 4 H 3.050149 2.156017 1.102796 0.000000 5 C 3.803642 2.481936 1.556592 2.109841 0.000000 6 H 3.981438 2.667387 2.194314 2.452100 1.097523 7 H 4.732067 3.454270 2.211891 2.446252 1.093111 8 H 4.044067 2.786110 2.210636 3.051609 1.097490 9 Si 3.582176 2.966434 1.933445 2.534107 2.827594 10 C 3.932566 3.499824 3.108936 4.060756 3.623239 11 H 4.862140 4.548165 4.076322 4.937906 4.585938 12 H 3.321882 3.209918 3.306742 4.278287 4.032494 13 H 4.365284 3.697860 3.315825 4.350887 3.347165 14 C 4.014440 3.966330 3.246826 3.397167 4.515873 15 H 5.052561 4.964634 4.136875 4.313505 5.228386 16 H 4.233445 4.189293 3.399711 3.185918 4.717009 17 H 3.645919 3.948769 3.646663 3.896770 5.039648 18 C 5.345262 4.492263 3.094345 3.364777 3.242147 19 C 6.020555 5.189050 3.697367 3.532420 3.887635 20 C 7.379274 6.477681 4.961313 4.762147 4.866182 21 C 8.089255 7.113821 5.630361 5.653459 5.273254 22 C 7.619177 6.639521 5.266244 5.560993 4.825299 23 C 6.308973 5.386256 4.093338 4.546394 3.833066 24 H 6.211642 5.329640 4.251984 4.928872 3.940292 25 H 8.409023 7.412315 6.115667 6.505226 5.537145 26 H 9.156894 8.157683 6.667524 6.644261 6.221592 27 H 8.018793 7.152706 5.643032 5.255283 5.600745 28 H 5.676069 4.968002 3.544182 3.100975 4.037909 29 C 1.503068 2.566441 3.313434 3.464951 4.774818 30 H 2.143697 3.303176 4.174889 4.151023 5.590653 31 H 2.168927 3.248803 3.940844 4.266107 5.381025 32 H 2.169506 2.766882 2.993335 2.905730 4.540457 33 H 1.090794 2.069978 3.540762 4.009639 4.496625 34 H 2.053253 1.092046 2.192175 2.871492 2.458697 6 7 8 9 10 6 H 0.000000 7 H 1.770857 0.000000 8 H 1.765623 1.768765 0.000000 9 Si 3.824429 3.001394 3.029844 0.000000 10 C 4.594772 4.021858 3.208818 1.892403 0.000000 11 H 5.604849 4.827133 4.166641 2.509623 1.096270 12 H 4.856231 4.652801 3.623711 2.489808 1.095842 13 H 4.275775 3.744404 2.644974 2.521579 1.096117 14 C 5.383107 4.651477 4.870559 1.898619 3.089523 15 H 6.179669 5.209084 5.494516 2.474498 3.382942 16 H 5.461649 4.771127 5.287656 2.531172 4.050981 17 H 5.836309 5.370969 5.303847 2.531658 3.217877 18 C 4.269062 2.734812 3.492540 1.900135 3.104805 19 C 4.738230 3.169871 4.430759 2.882963 4.418486 20 C 5.640246 3.953478 5.350270 4.197816 5.542762 21 C 6.095313 4.326833 5.508021 4.731712 5.675571 22 C 5.747569 4.020389 4.794283 4.214213 4.735933 23 C 4.861327 3.249184 3.739975 2.905720 3.355301 24 H 4.980399 3.588784 3.548801 3.034368 2.826671 25 H 6.431087 4.769848 5.335652 5.061357 5.263741 26 H 6.977173 5.224807 6.446970 5.818773 6.718418 27 H 6.259562 4.669207 6.207005 5.037224 6.518816 28 H 4.765919 3.462520 4.768789 2.995977 4.776860 29 C 5.091565 5.523078 5.141428 3.748246 4.332285 30 H 5.748229 6.355672 6.024170 4.797386 5.422202 31 H 5.833461 6.114020 5.583269 3.905637 4.123783 32 H 4.946238 5.109080 5.066724 3.263699 4.278771 33 H 4.513530 5.510904 4.594462 4.558765 4.607549 34 H 2.350000 3.543398 2.520311 3.716405 3.934227 11 12 13 14 15 11 H 0.000000 12 H 1.772747 0.000000 13 H 1.770927 1.764700 0.000000 14 C 3.254992 3.335153 4.057441 0.000000 15 H 3.195135 3.797552 4.346850 1.096732 0.000000 16 H 4.310386 4.281819 4.940494 1.096567 1.765398 17 H 3.377009 3.106930 4.271254 1.093425 1.768727 18 C 3.337022 4.052345 3.334084 3.023383 3.047867 19 C 4.637033 5.280461 4.713094 3.449116 3.433678 20 C 5.639874 6.491534 5.701792 4.746828 4.548056 21 C 5.645954 6.723050 5.643686 5.533326 5.217036 22 C 4.645334 5.823008 4.564632 5.287541 4.976327 23 C 3.364179 4.435643 3.252019 4.159847 3.983162 24 H 2.760969 3.909071 2.512897 4.433195 4.282389 25 H 5.074162 6.355324 4.943988 6.196317 5.830466 26 H 6.640659 7.778605 6.638613 6.566738 6.193465 27 H 6.632218 7.420979 6.727505 5.359447 5.169545 28 H 5.088054 5.477859 5.215175 3.153960 3.319370 29 C 5.041851 3.730503 5.058342 3.416169 4.442592 30 H 6.126107 4.775989 6.121409 4.338673 5.349520 31 H 4.660452 3.384679 4.958109 3.355111 4.233807 32 H 4.925703 3.929306 5.071875 2.671500 3.726479 33 H 5.533715 3.843282 4.920889 5.030819 6.039932 34 H 5.025547 3.638608 3.839517 4.959652 5.906037 16 17 18 19 20 16 H 0.000000 17 H 1.770168 0.000000 18 C 3.368661 3.989662 0.000000 19 C 3.360163 4.527565 1.408575 0.000000 20 C 4.629747 5.835506 2.448018 1.395332 0.000000 21 C 5.643636 6.581121 2.831766 2.417460 1.396561 22 C 5.656980 6.236064 2.446591 2.782156 2.412478 23 C 4.670959 5.031672 1.406269 2.402650 2.784013 24 H 5.135889 5.131904 2.163011 3.396243 3.871367 25 H 6.653254 7.086513 3.426231 3.869501 3.399868 26 H 6.631836 7.621468 3.918851 3.403854 2.158432 27 H 5.042733 6.449900 3.428177 2.155144 1.087348 28 H 2.736791 4.205321 2.167110 1.088971 2.141047 29 C 3.487872 2.815803 5.533607 6.040548 7.432010 30 H 4.233748 3.707387 6.526777 6.915511 8.291312 31 H 3.666305 2.481002 5.752128 6.390153 7.779626 32 H 2.506591 2.293128 4.879812 5.201173 6.577149 33 H 5.290626 4.554717 6.324621 7.061796 8.405850 34 H 5.234679 4.957111 5.062362 5.833298 7.030754 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418637 1.396964 0.000000 24 H 3.394726 2.142956 1.087546 0.000000 25 H 2.156001 1.087365 2.155879 2.460705 0.000000 26 H 1.087085 2.157676 3.405329 4.290913 2.487192 27 H 2.157442 3.399710 3.871342 4.958714 4.301064 28 H 3.394386 3.870898 3.397717 4.309895 4.958256 29 C 8.281690 7.938355 6.649856 6.666900 8.804593 30 H 9.219348 8.951284 7.689918 7.743441 9.842831 31 H 8.540653 8.093455 6.766260 6.674679 8.903218 32 H 7.525423 7.323545 6.113253 6.290914 8.256655 33 H 9.061140 8.519835 7.194184 6.993476 9.251638 34 H 7.536657 6.973966 5.761868 5.594953 7.648423 26 27 28 29 30 26 H 0.000000 27 H 2.488007 0.000000 28 H 4.289813 2.458438 0.000000 29 C 9.349942 7.978096 5.530046 0.000000 30 H 10.272924 8.752043 6.298959 1.097950 0.000000 31 H 9.617844 8.389929 5.972738 1.099349 1.758803 32 H 8.572713 7.048297 4.589893 1.091866 1.768142 33 H 10.125628 9.064116 6.748167 2.193584 2.457081 34 H 8.545752 7.740797 5.728167 3.490418 4.105608 31 32 33 34 31 H 0.000000 32 H 1.773114 0.000000 33 H 2.654381 3.093638 0.000000 34 H 4.114562 3.826769 2.281823 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1892763 0.3348897 0.3243428 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.8457934269 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000032 0.000235 -0.000244 Rot= 1.000000 0.000070 0.000045 0.000130 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) = -796.929810776 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 0.004500435 0.002750189 -0.005732418 2 6 -0.008302626 -0.003057196 0.009329711 3 6 0.008974107 -0.004832552 -0.004746891 4 1 -0.005100258 0.005225389 0.001129046 5 6 -0.000029555 -0.000015493 -0.000009642 6 1 0.000001776 -0.000004620 0.000011444 7 1 0.000015127 0.000020485 0.000007021 8 1 -0.000009248 0.000005425 0.000014643 9 14 -0.000020745 -0.000030574 0.000063191 10 6 0.000033732 -0.000057905 -0.000000165 11 1 -0.000002407 0.000000031 -0.000014707 12 1 -0.000013809 0.000016020 0.000034843 13 1 -0.000015735 0.000008918 -0.000017717 14 6 -0.000032636 0.000045435 -0.000058732 15 1 -0.000001399 -0.000018154 -0.000010794 16 1 0.000028924 0.000017558 0.000005254 17 1 0.000010495 -0.000001012 0.000041277 18 6 0.000013913 -0.000004970 -0.000046521 19 6 -0.000010112 -0.000007761 -0.000016185 20 6 0.000013696 -0.000015015 0.000041683 21 6 0.000009558 0.000028759 -0.000023654 22 6 -0.000034080 -0.000023812 -0.000001215 23 6 0.000022621 -0.000012325 0.000047521 24 1 -0.000004546 -0.000002332 -0.000004058 25 1 -0.000002244 -0.000001144 0.000000953 26 1 -0.000005156 -0.000002574 0.000001614 27 1 0.000001640 0.000000480 0.000002571 28 1 0.000003439 -0.000009357 -0.000002269 29 6 0.000016905 0.000038275 0.000062510 30 1 0.000012354 -0.000013851 -0.000024087 31 1 0.000012616 -0.000019460 -0.000038138 32 1 -0.000037824 -0.000032544 -0.000040400 33 1 -0.000009610 0.000015838 -0.000011548 34 1 -0.000039347 -0.000010150 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.009329711 RMS 0.001997709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005719861 RMS 0.000689813 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 7 8 9 10 11 12 13 14 15 DE= -4.27D-07 DEPred=-1.10D-06 R= 3.88D-01 Trust test= 3.88D-01 RLast= 3.30D-02 DXMaxT set to 6.98D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00077 0.00170 0.00210 0.00244 Eigenvalues --- 0.00344 0.01030 0.01320 0.01860 0.01994 Eigenvalues --- 0.02063 0.02139 0.02172 0.02281 0.02358 Eigenvalues --- 0.02404 0.02409 0.02517 0.02833 0.03130 Eigenvalues --- 0.03462 0.03727 0.04047 0.04246 0.04593 Eigenvalues --- 0.04925 0.05231 0.05319 0.05399 0.05517 Eigenvalues --- 0.06742 0.06861 0.08637 0.09247 0.11837 Eigenvalues --- 0.12347 0.12665 0.13079 0.13448 0.13588 Eigenvalues --- 0.13754 0.14302 0.14385 0.14485 0.14891 Eigenvalues --- 0.15203 0.15610 0.15932 0.15970 0.16047 Eigenvalues --- 0.16157 0.16224 0.16377 0.16601 0.16919 Eigenvalues --- 0.17243 0.18599 0.19409 0.19837 0.20013 Eigenvalues --- 0.21529 0.21844 0.22024 0.23409 0.27503 Eigenvalues --- 0.30979 0.32587 0.33509 0.33648 0.33792 Eigenvalues --- 0.33879 0.33956 0.34002 0.34069 0.34147 Eigenvalues --- 0.34267 0.34364 0.34546 0.34684 0.34740 Eigenvalues --- 0.34863 0.35022 0.35129 0.35141 0.35157 Eigenvalues --- 0.35169 0.35287 0.35476 0.41515 0.41746 Eigenvalues --- 0.45246 0.45604 0.45820 0.46738 0.60152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 11 RFO step: Lambda=-3.15568338D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69875 0.50329 -0.18700 0.07241 -0.08745 Iteration 1 RMS(Cart)= 0.03709331 RMS(Int)= 0.00020258 Iteration 2 RMS(Cart)= 0.00041105 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53400 0.00000 0.00007 0.00002 0.00008 2.53408 R2 2.84039 -0.00003 -0.00010 -0.00029 -0.00039 2.84000 R3 2.06130 0.00000 0.00007 0.00004 0.00011 2.06141 R4 2.87989 0.00006 0.00015 0.00005 0.00020 2.88008 R5 2.06367 0.00000 0.00005 -0.00002 0.00004 2.06371 R6 2.08398 -0.00001 -0.00012 0.00002 -0.00010 2.08388 R7 2.94153 -0.00001 0.00032 0.00039 0.00071 2.94224 R8 3.65368 0.00000 -0.00113 -0.00030 -0.00143 3.65225 R9 2.07402 -0.00001 -0.00004 -0.00001 -0.00006 2.07396 R10 2.06568 0.00002 0.00007 0.00014 0.00021 2.06589 R11 2.07396 0.00001 0.00001 -0.00007 -0.00007 2.07389 R12 3.57612 0.00002 -0.00011 -0.00003 -0.00014 3.57599 R13 3.58787 0.00004 0.00013 -0.00061 -0.00048 3.58739 R14 3.59074 0.00000 -0.00006 -0.00035 -0.00041 3.59033 R15 2.07165 -0.00001 -0.00001 -0.00004 -0.00005 2.07160 R16 2.07084 -0.00002 0.00003 0.00017 0.00019 2.07103 R17 2.07136 -0.00002 -0.00012 -0.00014 -0.00026 2.07110 R18 2.07252 -0.00002 0.00005 0.00004 0.00009 2.07261 R19 2.07221 0.00002 0.00002 -0.00007 -0.00005 2.07216 R20 2.06627 -0.00003 -0.00007 0.00001 -0.00006 2.06622 R21 2.66182 0.00000 0.00005 -0.00002 0.00002 2.66185 R22 2.65746 0.00003 0.00003 0.00003 0.00006 2.65752 R23 2.63679 0.00001 -0.00003 0.00001 -0.00002 2.63678 R24 2.05786 0.00000 0.00008 0.00000 0.00008 2.05793 R25 2.63912 -0.00003 -0.00003 -0.00002 -0.00005 2.63907 R26 2.05479 0.00000 0.00001 0.00001 0.00001 2.05480 R27 2.63637 0.00003 0.00003 0.00003 0.00006 2.63643 R28 2.05429 0.00000 -0.00001 0.00000 -0.00001 2.05428 R29 2.63988 -0.00001 0.00003 0.00000 0.00003 2.63991 R30 2.05482 0.00000 -0.00001 0.00000 -0.00001 2.05482 R31 2.05516 0.00000 0.00003 0.00001 0.00003 2.05520 R32 2.07482 0.00002 0.00014 0.00015 0.00029 2.07512 R33 2.07747 -0.00003 -0.00013 -0.00010 -0.00023 2.07724 R34 2.06333 -0.00006 -0.00038 0.00007 -0.00031 2.06302 A1 2.24908 0.00012 0.00114 0.00036 0.00150 2.25058 A2 2.03010 -0.00004 -0.00034 -0.00023 -0.00058 2.02952 A3 1.99939 -0.00008 -0.00075 -0.00052 -0.00128 1.99811 A4 2.30517 0.00024 0.00128 -0.00001 0.00127 2.30644 A5 2.00241 0.00017 -0.00088 -0.00028 -0.00115 2.00125 A6 1.96897 -0.00013 -0.00064 0.00015 -0.00049 1.96849 A7 1.90727 0.00005 0.00052 0.00067 0.00118 1.90845 A8 1.87355 0.00079 -0.00034 -0.00054 -0.00088 1.87267 A9 2.05420 -0.00044 0.00082 0.00119 0.00199 2.05619 A10 1.80966 0.00202 -0.00074 -0.00088 -0.00161 1.80805 A11 1.92207 -0.00168 0.00171 0.00126 0.00296 1.92502 A12 1.88043 -0.00032 -0.00229 -0.00209 -0.00438 1.87605 A13 1.92574 0.00002 0.00027 -0.00019 0.00008 1.92583 A14 1.95470 -0.00002 -0.00032 0.00027 -0.00005 1.95465 A15 1.94832 -0.00001 -0.00013 0.00007 -0.00006 1.94826 A16 1.88277 0.00000 -0.00009 -0.00030 -0.00038 1.88239 A17 1.86926 0.00000 -0.00005 -0.00007 -0.00012 1.86914 A18 1.87957 0.00001 0.00033 0.00019 0.00052 1.88009 A19 1.89716 0.00001 -0.00069 -0.00124 -0.00193 1.89523 A20 2.02163 0.00002 0.00259 0.00211 0.00469 2.02632 A21 1.87862 -0.00005 -0.00213 -0.00079 -0.00291 1.87571 A22 1.90531 0.00000 -0.00026 -0.00118 -0.00144 1.90387 A23 1.91815 0.00001 0.00128 0.00090 0.00218 1.92033 A24 1.84095 0.00000 -0.00078 0.00028 -0.00049 1.84045 A25 1.94463 -0.00001 0.00008 0.00040 0.00048 1.94510 A26 1.91949 0.00003 -0.00002 -0.00112 -0.00114 1.91835 A27 1.96039 0.00001 0.00004 0.00059 0.00063 1.96102 A28 1.88386 -0.00002 -0.00068 -0.00047 -0.00115 1.88271 A29 1.88069 0.00000 0.00001 0.00039 0.00040 1.88109 A30 1.87162 -0.00001 0.00055 0.00020 0.00074 1.87236 A31 1.89220 -0.00002 -0.00124 -0.00065 -0.00189 1.89030 A32 1.96510 0.00000 -0.00009 0.00023 0.00014 1.96524 A33 1.96873 0.00000 0.00093 -0.00014 0.00079 1.96952 A34 1.87103 0.00001 -0.00036 -0.00003 -0.00039 1.87064 A35 1.88007 -0.00001 -0.00027 0.00044 0.00017 1.88024 A36 1.88251 0.00002 0.00096 0.00017 0.00113 1.88364 A37 2.10313 -0.00004 -0.00112 0.00009 -0.00103 2.10210 A38 2.13441 0.00004 0.00108 -0.00010 0.00098 2.13539 A39 2.04558 0.00000 0.00002 0.00000 0.00003 2.04560 A40 2.12293 0.00000 0.00005 0.00002 0.00007 2.12300 A41 2.09158 -0.00001 -0.00003 0.00001 -0.00002 2.09156 A42 2.06867 0.00000 -0.00002 -0.00003 -0.00005 2.06862 A43 2.09384 0.00000 -0.00006 0.00000 -0.00006 2.09377 A44 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A45 2.09565 0.00000 0.00006 0.00000 0.00006 2.09571 A46 2.08700 0.00001 0.00003 -0.00001 0.00002 2.08702 A47 2.09764 -0.00001 -0.00002 -0.00001 -0.00003 2.09761 A48 2.09855 0.00000 -0.00001 0.00002 0.00001 2.09855 A49 2.09530 0.00000 0.00005 0.00001 0.00006 2.09537 A50 2.09541 0.00000 -0.00003 -0.00005 -0.00008 2.09533 A51 2.09247 0.00000 -0.00002 0.00004 0.00002 2.09249 A52 2.12171 -0.00001 -0.00009 -0.00002 -0.00011 2.12160 A53 2.09021 0.00000 0.00009 -0.00007 0.00002 2.09022 A54 2.07127 0.00001 0.00000 0.00010 0.00010 2.07137 A55 1.92046 -0.00004 -0.00063 -0.00042 -0.00105 1.91941 A56 1.95427 -0.00002 -0.00057 0.00001 -0.00056 1.95371 A57 1.96326 0.00003 0.00057 0.00038 0.00095 1.96421 A58 1.85605 0.00001 -0.00015 -0.00008 -0.00023 1.85582 A59 1.87959 0.00000 0.00019 0.00000 0.00019 1.87978 A60 1.88554 0.00002 0.00061 0.00008 0.00069 1.88623 D1 0.19915 -0.00145 0.00081 0.00561 0.00642 0.20557 D2 -3.07718 0.00147 -0.00165 0.00430 0.00265 -3.07453 D3 -3.05213 -0.00146 0.00129 0.00092 0.00222 -3.04992 D4 -0.04527 0.00146 -0.00117 -0.00039 -0.00155 -0.04683 D5 2.25123 0.00000 -0.00096 -0.01963 -0.02058 2.23065 D6 -1.97175 -0.00003 -0.00192 -0.01999 -0.02191 -1.99366 D7 0.15563 0.00000 -0.00113 -0.01960 -0.02073 0.13491 D8 -0.78227 0.00001 -0.00145 -0.01502 -0.01647 -0.79874 D9 1.27793 -0.00002 -0.00242 -0.01538 -0.01780 1.26013 D10 -2.87787 0.00001 -0.00163 -0.01499 -0.01662 -2.89449 D11 -1.30900 0.00572 0.00000 0.00000 0.00000 -1.30899 D12 3.02239 0.00295 0.00079 0.00098 0.00176 3.02415 D13 0.89946 0.00305 0.00353 0.00336 0.00688 0.90634 D14 1.96535 0.00283 0.00244 0.00132 0.00376 1.96911 D15 0.01355 0.00006 0.00322 0.00229 0.00551 0.01906 D16 -2.10938 0.00015 0.00597 0.00467 0.01064 -2.09874 D17 0.93258 0.00052 -0.00057 0.00340 0.00283 0.93541 D18 3.03018 0.00052 -0.00070 0.00308 0.00237 3.03254 D19 -1.14381 0.00051 -0.00060 0.00356 0.00296 -1.14086 D20 -1.08499 -0.00080 -0.00067 0.00328 0.00261 -1.08238 D21 1.01260 -0.00080 -0.00081 0.00296 0.00215 1.01475 D22 3.12179 -0.00081 -0.00070 0.00344 0.00274 3.12454 D23 -3.12226 0.00028 -0.00126 0.00318 0.00192 -3.12034 D24 -1.02466 0.00028 -0.00140 0.00286 0.00146 -1.02320 D25 1.08453 0.00027 -0.00130 0.00334 0.00205 1.08658 D26 0.80934 0.00080 0.01993 0.00912 0.02904 0.83838 D27 -1.34254 0.00077 0.01895 0.01016 0.02911 -1.31343 D28 2.88618 0.00079 0.01987 0.00907 0.02894 2.91512 D29 3.01059 -0.00105 0.02290 0.01221 0.03511 3.04570 D30 0.85871 -0.00107 0.02192 0.01325 0.03518 0.89389 D31 -1.19576 -0.00106 0.02283 0.01216 0.03501 -1.16075 D32 -1.31005 0.00032 0.02167 0.01070 0.03237 -1.27768 D33 2.82126 0.00030 0.02070 0.01174 0.03243 2.85369 D34 0.76679 0.00031 0.02161 0.01065 0.03227 0.79906 D35 3.12558 -0.00003 0.00022 -0.00538 -0.00516 3.12042 D36 -1.06942 -0.00004 -0.00059 -0.00645 -0.00704 -1.07646 D37 1.01356 -0.00003 0.00012 -0.00658 -0.00646 1.00710 D38 -0.93750 0.00000 0.00283 -0.00440 -0.00157 -0.93907 D39 1.15068 -0.00001 0.00202 -0.00546 -0.00344 1.14724 D40 -3.04952 0.00000 0.00273 -0.00559 -0.00287 -3.05239 D41 1.07371 0.00002 0.00246 -0.00423 -0.00176 1.07195 D42 -3.12129 0.00000 0.00165 -0.00529 -0.00364 -3.12493 D43 -1.03831 0.00001 0.00236 -0.00542 -0.00306 -1.04137 D44 -2.85085 0.00002 -0.00746 -0.00960 -0.01706 -2.86792 D45 -0.78379 0.00001 -0.00878 -0.00992 -0.01870 -0.80249 D46 1.35180 0.00004 -0.00687 -0.00963 -0.01649 1.33531 D47 1.28473 -0.00001 -0.00822 -0.00854 -0.01677 1.26796 D48 -2.93140 -0.00001 -0.00954 -0.00886 -0.01840 -2.94980 D49 -0.79580 0.00001 -0.00763 -0.00857 -0.01620 -0.81200 D50 -0.77559 -0.00003 -0.00917 -0.00916 -0.01833 -0.79392 D51 1.29148 -0.00003 -0.01049 -0.00948 -0.01997 1.27151 D52 -2.85612 -0.00001 -0.00858 -0.00919 -0.01776 -2.87388 D53 1.24227 0.00000 -0.02113 -0.00119 -0.02232 1.21996 D54 -1.91240 0.00000 -0.02260 -0.00191 -0.02451 -1.93690 D55 -2.97755 -0.00001 -0.02249 -0.00263 -0.02512 -3.00267 D56 0.15097 -0.00001 -0.02395 -0.00335 -0.02731 0.12366 D57 -0.92588 0.00000 -0.02258 -0.00341 -0.02599 -0.95186 D58 2.20264 0.00000 -0.02404 -0.00413 -0.02818 2.17446 D59 3.13379 -0.00001 -0.00210 -0.00056 -0.00267 3.13112 D60 -0.00523 -0.00001 -0.00253 -0.00025 -0.00279 -0.00801 D61 0.00463 -0.00001 -0.00072 0.00012 -0.00059 0.00403 D62 -3.13439 0.00000 -0.00115 0.00043 -0.00071 -3.13511 D63 -3.13025 0.00001 0.00213 0.00053 0.00266 -3.12759 D64 0.00887 0.00000 0.00236 0.00067 0.00303 0.01189 D65 -0.00133 0.00001 0.00070 -0.00017 0.00053 -0.00080 D66 3.13779 0.00000 0.00093 -0.00003 0.00090 3.13869 D67 -0.00440 0.00000 0.00018 0.00000 0.00018 -0.00423 D68 3.14052 0.00000 0.00002 0.00008 0.00010 3.14062 D69 3.13465 0.00000 0.00060 -0.00031 0.00030 3.13494 D70 -0.00361 0.00000 0.00044 -0.00023 0.00022 -0.00339 D71 0.00074 0.00000 0.00041 -0.00009 0.00032 0.00106 D72 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13919 D73 3.13899 0.00000 0.00057 -0.00017 0.00040 3.13939 D74 -0.00094 0.00000 0.00016 -0.00008 0.00008 -0.00086 D75 0.00249 0.00000 -0.00043 0.00005 -0.00038 0.00211 D76 -3.13899 0.00000 -0.00056 -0.00003 -0.00060 -3.13959 D77 -3.14076 0.00000 -0.00002 -0.00004 -0.00006 -3.14083 D78 0.00094 0.00000 -0.00016 -0.00012 -0.00028 0.00067 D79 -0.00218 0.00000 -0.00014 0.00008 -0.00005 -0.00224 D80 -3.14133 0.00000 -0.00037 -0.00005 -0.00041 3.14144 D81 3.13930 0.00000 0.00000 0.00016 0.00016 3.13946 D82 0.00015 0.00000 -0.00024 0.00003 -0.00020 -0.00005 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.129070 0.001800 NO RMS Displacement 0.037142 0.001200 NO Predicted change in Energy=-4.565371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049838 0.106269 -0.002111 2 6 0 1.129860 -0.342574 0.653873 3 6 0 2.036179 0.303902 1.694766 4 1 0 2.696985 1.035136 1.200124 5 6 0 3.018118 -0.793945 2.199413 6 1 0 3.535288 -1.261939 1.352058 7 1 0 3.777557 -0.386223 2.871833 8 1 0 2.490599 -1.592587 2.736353 9 14 0 1.203084 1.096554 3.248132 10 6 0 -0.044272 -0.136317 3.958799 11 1 0 -0.530806 0.259090 4.858069 12 1 0 -0.824886 -0.346088 3.218711 13 1 0 0.419710 -1.093510 4.222759 14 6 0 0.339324 2.764468 2.972874 15 1 0 0.164762 3.227682 3.951590 16 1 0 0.949094 3.463328 2.387916 17 1 0 -0.628741 2.664061 2.474599 18 6 0 2.574076 1.440013 4.517821 19 6 0 3.526445 2.451140 4.283864 20 6 0 4.536217 2.732763 5.204718 21 6 0 4.616605 2.007315 6.395338 22 6 0 3.683732 1.002687 6.653946 23 6 0 2.678503 0.725202 5.724393 24 1 0 1.963189 -0.062703 5.948731 25 1 0 3.737961 0.434311 7.579346 26 1 0 5.400497 2.225244 7.116283 27 1 0 5.257820 3.518892 4.995830 28 1 0 3.481958 3.035480 3.365979 29 6 0 -0.487086 1.507138 -0.090858 30 1 0 -0.636211 1.785775 -1.142504 31 1 0 -1.467838 1.602693 0.396268 32 1 0 0.185646 2.242205 0.355146 33 1 0 -0.463061 -0.615663 -0.639065 34 1 0 1.344436 -1.403157 0.506467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340978 0.000000 3 C 2.619924 1.524075 0.000000 4 H 3.052138 2.156932 1.102741 0.000000 5 C 3.803653 2.481522 1.556965 2.108849 0.000000 6 H 3.981724 2.668104 2.194683 2.449978 1.097494 7 H 4.732652 3.454209 2.212274 2.445917 1.093222 8 H 4.042599 2.784038 2.210898 3.050823 1.097456 9 Si 3.588136 2.967597 1.932690 2.535715 2.822791 10 C 3.969448 3.513356 3.106110 4.061660 3.592513 11 H 4.897127 4.560162 4.074052 4.939781 4.557652 12 H 3.368006 3.224816 3.306144 4.287895 4.001028 13 H 4.407471 3.715530 3.310057 4.342054 3.306870 14 C 4.000045 3.956820 3.250732 3.419326 4.520672 15 H 5.038668 4.955106 4.140524 4.334740 5.233091 16 H 4.217906 4.186224 3.412357 3.219020 4.737169 17 H 3.624481 3.930341 3.644213 3.916394 5.033201 18 C 5.346067 4.493715 3.090262 3.344570 3.250040 19 C 5.996232 5.169651 3.678987 3.493211 3.890232 20 C 7.357794 6.463061 4.946647 4.722445 4.875875 21 C 8.086822 7.116446 5.626330 5.623195 5.292259 22 C 7.636219 6.658293 5.272210 5.542463 4.849102 23 C 6.331336 5.408199 4.102191 4.534911 3.853393 24 H 6.253158 5.367336 4.270356 4.928791 3.962950 25 H 8.437319 7.440963 6.127099 6.491464 5.565112 26 H 9.153750 8.160562 6.663560 6.612584 6.242343 27 H 7.984265 7.127662 5.622468 5.209060 5.606851 28 H 5.630609 4.929415 3.513509 3.050981 4.029953 29 C 1.502863 2.567211 3.317092 3.468101 4.777738 30 H 2.142871 3.297854 4.169858 4.142651 5.583680 31 H 2.168255 3.255527 3.956146 4.279492 5.396203 32 H 2.169862 2.768007 2.996010 2.911670 4.543394 33 H 1.090854 2.069701 3.540984 4.011688 4.495258 34 H 2.052561 1.092066 2.191943 2.873295 2.457319 6 7 8 9 10 6 H 0.000000 7 H 1.770675 0.000000 8 H 1.765495 1.769161 0.000000 9 Si 3.820571 2.994686 3.025077 0.000000 10 C 4.568958 3.981247 3.168702 1.892331 0.000000 11 H 5.580211 4.787855 4.130287 2.509904 1.096242 12 H 4.830558 4.615671 3.574754 2.488924 1.095943 13 H 4.239825 3.687871 2.597511 2.521895 1.095980 14 C 5.390100 4.664602 4.864961 1.898363 3.087676 15 H 6.186655 5.222879 5.488288 2.472786 3.370494 16 H 5.485394 4.801398 5.297162 2.531028 4.051160 17 H 5.832042 5.373779 5.283735 2.531998 3.222820 18 C 4.271596 2.737295 3.518133 1.899920 3.106938 19 C 4.731017 3.179232 4.451909 2.881952 4.421608 20 C 5.639370 3.968122 5.383868 4.197045 5.546604 21 C 6.106713 4.341441 5.555841 4.731440 5.679406 22 C 5.767199 4.030168 4.848355 4.214499 4.739110 23 C 4.878538 3.252735 3.786270 2.906310 3.357535 24 H 5.003905 3.586628 3.596954 3.035601 2.827569 25 H 6.457357 4.778653 5.396185 5.061975 5.266808 26 H 6.990403 5.241092 6.498240 5.818489 6.722513 27 H 6.253042 4.685345 6.236182 5.036175 6.522895 28 H 4.746213 3.469814 4.774749 2.994427 4.779752 29 C 5.092081 5.527164 5.144708 3.764851 4.392807 30 H 5.736968 6.349317 6.019618 4.809960 5.483441 31 H 5.843879 6.131752 5.599557 3.939940 4.212164 32 H 4.949036 5.113138 5.068391 3.273692 4.323950 33 H 4.513207 5.510163 4.590418 4.562677 4.641715 34 H 2.352615 3.542484 2.514351 3.712851 3.930903 11 12 13 14 15 11 H 0.000000 12 H 1.772066 0.000000 13 H 1.771052 1.765154 0.000000 14 C 3.253921 3.330372 4.056188 0.000000 15 H 3.180889 3.779993 4.337191 1.096778 0.000000 16 H 4.308004 4.283559 4.940816 1.096541 1.765158 17 H 3.387389 3.106956 4.274886 1.093394 1.768846 18 C 3.339256 4.053490 3.338725 3.022442 3.053059 19 C 4.647157 5.281393 4.713817 3.460434 3.466170 20 C 5.649243 6.493456 5.705282 4.753529 4.574374 21 C 5.649365 6.726016 5.652357 5.530070 5.223036 22 C 4.641168 5.826463 4.578051 5.276289 4.963515 23 C 3.356700 4.438450 3.265695 4.147435 3.965366 24 H 2.741004 3.912375 2.534535 4.414245 4.248476 25 H 5.065414 6.359538 4.961018 6.180610 5.807864 26 H 6.644219 7.781915 6.647920 6.563084 6.199442 27 H 6.644808 7.422636 6.728982 5.371508 5.207156 28 H 5.102641 5.477737 5.211525 3.178699 3.373970 29 C 5.104059 3.808124 5.117904 3.413252 4.441459 30 H 6.192637 4.858048 6.179910 4.341180 5.354479 31 H 4.752995 3.489602 5.047215 3.354766 4.236305 32 H 4.972159 3.990043 5.112750 2.673738 3.729076 33 H 5.566710 3.884073 4.964369 5.011508 6.019931 34 H 5.021557 3.630375 3.842112 4.945959 5.891109 16 17 18 19 20 16 H 0.000000 17 H 1.770849 0.000000 18 C 3.357211 3.991377 0.000000 19 C 3.355873 4.536998 1.408588 0.000000 20 C 4.619042 5.842522 2.448067 1.395322 0.000000 21 C 5.624060 6.581578 2.831754 2.417386 1.396537 22 C 5.633118 6.230933 2.446553 2.782093 2.412500 23 C 4.649760 5.025753 1.406298 2.402705 2.784146 24 H 5.112797 5.120834 2.163063 3.396315 3.871520 25 H 6.625985 7.078016 3.426222 3.869436 3.399846 26 H 6.610998 7.621647 3.918833 3.403777 2.158387 27 H 5.036807 6.460568 3.428223 2.155145 1.087356 28 H 2.748648 4.222601 2.167143 1.089012 2.141042 29 C 3.468950 2.817820 5.533095 6.011469 7.401274 30 H 4.217966 3.722214 6.516500 6.871382 8.242453 31 H 3.642826 2.479929 5.775009 6.385619 7.774762 32 H 2.491214 2.309388 4.865796 5.161338 6.533488 33 H 5.272093 4.525367 6.327992 7.039649 8.387761 34 H 5.232478 4.930440 5.068194 5.821125 7.026156 21 22 23 24 25 21 C 0.000000 22 C 1.395137 0.000000 23 C 2.418723 1.396980 0.000000 24 H 3.394856 2.143047 1.087564 0.000000 25 H 2.155976 1.087363 2.155903 2.460842 0.000000 26 H 1.087079 2.157703 3.405398 4.291033 2.487146 27 H 2.157463 3.399763 3.871483 4.958875 4.301066 28 H 3.394343 3.870877 3.397800 4.309990 4.958234 29 C 8.268530 7.946230 6.667048 6.704095 8.822359 30 H 9.190225 8.947612 7.698469 7.775562 9.850406 31 H 8.554123 8.127559 6.808160 6.736122 8.947741 32 H 7.494831 7.310806 6.111010 6.305589 8.250848 33 H 9.064538 8.544177 7.222253 7.042124 9.289419 34 H 7.550974 7.003705 5.791062 5.638963 7.689660 26 27 28 29 30 26 H 0.000000 27 H 2.488012 0.000000 28 H 4.289761 2.458411 0.000000 29 C 9.333927 7.932559 5.480772 0.000000 30 H 10.239264 8.684609 6.232776 1.098105 0.000000 31 H 9.629133 8.370320 5.947482 1.099226 1.758676 32 H 8.538614 6.992340 4.534322 1.091702 1.768257 33 H 10.129041 9.031891 6.703313 2.192576 2.459743 34 H 8.561926 7.726287 5.696254 3.490142 4.100166 31 32 33 34 31 H 0.000000 32 H 1.773324 0.000000 33 H 2.646242 3.094622 0.000000 34 H 4.117787 3.828102 2.280228 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1826013 0.3345127 0.3248260 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.6009174291 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.002780 -0.002251 0.002287 Rot= 1.000000 0.000060 -0.000328 -0.000404 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) = -796.929815744 A.U. after 11 cycles NFock= 11 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 0.004673874 0.002760450 -0.005820821 2 6 -0.008646909 -0.003103362 0.009520552 3 6 0.009106644 -0.005143276 -0.004859102 4 1 -0.005180006 0.005437800 0.001133642 5 6 0.000039426 -0.000022392 -0.000006805 6 1 0.000005286 0.000010114 -0.000002389 7 1 -0.000005184 -0.000008397 0.000011914 8 1 0.000017958 0.000024928 -0.000040391 9 14 0.000061402 0.000059478 -0.000023374 10 6 -0.000055043 0.000010985 -0.000011940 11 1 -0.000006261 0.000009715 -0.000003225 12 1 -0.000002516 -0.000018172 0.000028169 13 1 0.000002457 0.000012363 0.000032046 14 6 0.000026812 -0.000058921 -0.000023497 15 1 -0.000023065 0.000002518 -0.000015270 16 1 -0.000007135 -0.000003661 0.000015115 17 1 -0.000026960 0.000012179 -0.000043616 18 6 -0.000017982 -0.000015159 0.000013319 19 6 -0.000008527 -0.000004015 -0.000002296 20 6 -0.000004312 0.000002746 0.000005292 21 6 -0.000002770 0.000002221 0.000000304 22 6 -0.000001830 -0.000001387 0.000003977 23 6 0.000017612 -0.000008112 0.000006445 24 1 0.000005206 -0.000019612 0.000007172 25 1 -0.000007869 -0.000004430 0.000002026 26 1 -0.000004130 -0.000009467 0.000006527 27 1 0.000000183 -0.000006730 0.000005762 28 1 0.000018183 -0.000005422 -0.000012464 29 6 0.000001951 0.000006050 0.000050204 30 1 0.000002224 0.000015062 0.000008158 31 1 -0.000008151 0.000040230 -0.000005946 32 1 0.000015606 0.000023565 0.000020131 33 1 0.000010784 0.000006504 -0.000013153 34 1 0.000003043 -0.000004395 0.000013537 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520552 RMS 0.002051079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005857519 RMS 0.000707141 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 7 8 11 12 13 14 15 16 DE= -4.97D-06 DEPred=-4.57D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.1747D+00 4.1322D-01 Trust test= 1.09D+00 RLast= 1.38D-01 DXMaxT set to 6.98D-01 ITU= 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00102 0.00162 0.00207 0.00245 Eigenvalues --- 0.00351 0.01102 0.01305 0.01851 0.02011 Eigenvalues --- 0.02062 0.02140 0.02176 0.02282 0.02393 Eigenvalues --- 0.02395 0.02453 0.02533 0.02878 0.03186 Eigenvalues --- 0.03476 0.03696 0.04233 0.04350 0.04610 Eigenvalues --- 0.04929 0.05223 0.05329 0.05404 0.05563 Eigenvalues --- 0.06738 0.06941 0.08731 0.09454 0.11890 Eigenvalues --- 0.12384 0.12738 0.13077 0.13449 0.13597 Eigenvalues --- 0.13872 0.14198 0.14405 0.14454 0.14883 Eigenvalues --- 0.15265 0.15602 0.15946 0.15970 0.16062 Eigenvalues --- 0.16147 0.16253 0.16386 0.16623 0.16939 Eigenvalues --- 0.17279 0.18608 0.19465 0.19858 0.20101 Eigenvalues --- 0.21641 0.21847 0.22043 0.23437 0.27497 Eigenvalues --- 0.31021 0.32584 0.33503 0.33704 0.33792 Eigenvalues --- 0.33875 0.33958 0.34017 0.34084 0.34212 Eigenvalues --- 0.34254 0.34435 0.34547 0.34718 0.34743 Eigenvalues --- 0.34835 0.35102 0.35129 0.35148 0.35159 Eigenvalues --- 0.35223 0.35296 0.35464 0.41510 0.41752 Eigenvalues --- 0.45515 0.45770 0.46716 0.50348 0.60424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.41743441D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65887 0.26649 0.33109 -0.22084 -0.03561 Iteration 1 RMS(Cart)= 0.02410775 RMS(Int)= 0.00007546 Iteration 2 RMS(Cart)= 0.00016640 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53408 -0.00001 0.00000 0.00013 0.00013 2.53421 R2 2.84000 0.00006 0.00005 0.00003 0.00008 2.84008 R3 2.06141 0.00000 -0.00001 0.00002 0.00001 2.06142 R4 2.88008 -0.00011 -0.00001 -0.00017 -0.00018 2.87990 R5 2.06371 0.00000 0.00002 0.00001 0.00003 2.06373 R6 2.08388 -0.00001 -0.00005 0.00008 0.00003 2.08391 R7 2.94224 0.00002 -0.00016 0.00055 0.00039 2.94263 R8 3.65225 -0.00001 -0.00012 -0.00081 -0.00092 3.65133 R9 2.07396 0.00000 0.00000 -0.00002 -0.00002 2.07394 R10 2.06589 0.00000 -0.00003 0.00012 0.00009 2.06598 R11 2.07389 -0.00005 0.00008 -0.00019 -0.00012 2.07378 R12 3.57599 0.00005 -0.00006 0.00019 0.00013 3.57611 R13 3.58739 -0.00002 0.00036 -0.00123 -0.00087 3.58652 R14 3.59033 0.00001 0.00020 -0.00046 -0.00027 3.59006 R15 2.07160 0.00000 -0.00001 0.00002 0.00001 2.07160 R16 2.07103 -0.00002 -0.00003 0.00016 0.00013 2.07116 R17 2.07110 0.00000 0.00004 -0.00011 -0.00007 2.07103 R18 2.07261 -0.00001 -0.00001 0.00010 0.00009 2.07270 R19 2.07216 -0.00002 0.00005 -0.00007 -0.00003 2.07213 R20 2.06622 0.00004 -0.00002 -0.00009 -0.00010 2.06611 R21 2.66185 0.00001 0.00004 0.00010 0.00013 2.66198 R22 2.65752 0.00003 -0.00001 -0.00006 -0.00008 2.65744 R23 2.63678 0.00000 -0.00003 -0.00007 -0.00010 2.63667 R24 2.05793 0.00001 0.00003 0.00006 0.00008 2.05802 R25 2.63907 0.00000 0.00001 0.00007 0.00009 2.63916 R26 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R27 2.63643 0.00000 -0.00001 -0.00008 -0.00009 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63991 0.00000 0.00002 0.00009 0.00011 2.64002 R30 2.05482 0.00000 0.00000 0.00001 0.00001 2.05482 R31 2.05520 0.00001 0.00000 -0.00001 -0.00002 2.05518 R32 2.07512 -0.00001 -0.00003 0.00005 0.00002 2.07514 R33 2.07724 0.00001 -0.00003 -0.00001 -0.00004 2.07720 R34 2.06302 0.00003 -0.00007 0.00015 0.00008 2.06310 A1 2.25058 -0.00016 0.00009 0.00007 0.00016 2.25074 A2 2.02952 0.00007 -0.00002 -0.00024 -0.00026 2.02926 A3 1.99811 0.00008 0.00013 -0.00032 -0.00019 1.99793 A4 2.30644 -0.00016 0.00039 -0.00026 0.00013 2.30657 A5 2.00125 0.00042 -0.00007 -0.00017 -0.00024 2.00101 A6 1.96849 0.00004 -0.00020 0.00008 -0.00012 1.96837 A7 1.90845 0.00013 -0.00015 0.00059 0.00044 1.90888 A8 1.87267 0.00086 0.00010 -0.00048 -0.00038 1.87229 A9 2.05619 -0.00070 -0.00037 0.00164 0.00126 2.05745 A10 1.80805 0.00199 0.00063 -0.00176 -0.00113 1.80692 A11 1.92502 -0.00174 -0.00005 0.00116 0.00112 1.92614 A12 1.87605 -0.00007 -0.00001 -0.00173 -0.00174 1.87432 A13 1.92583 -0.00001 0.00025 -0.00034 -0.00010 1.92573 A14 1.95465 0.00001 -0.00016 0.00042 0.00026 1.95491 A15 1.94826 0.00000 -0.00011 -0.00007 -0.00018 1.94808 A16 1.88239 0.00000 0.00002 -0.00026 -0.00024 1.88215 A17 1.86914 0.00000 0.00000 -0.00005 -0.00005 1.86909 A18 1.88009 0.00000 0.00000 0.00029 0.00029 1.88038 A19 1.89523 0.00011 -0.00011 -0.00050 -0.00060 1.89463 A20 2.02632 -0.00012 0.00004 0.00255 0.00258 2.02890 A21 1.87571 0.00001 -0.00020 -0.00112 -0.00131 1.87440 A22 1.90387 -0.00003 0.00063 -0.00183 -0.00120 1.90268 A23 1.92033 -0.00006 0.00006 0.00116 0.00122 1.92154 A24 1.84045 0.00008 -0.00045 -0.00019 -0.00064 1.83982 A25 1.94510 -0.00002 0.00002 0.00017 0.00019 1.94529 A26 1.91835 0.00005 0.00037 -0.00080 -0.00044 1.91791 A27 1.96102 0.00000 -0.00026 0.00064 0.00039 1.96141 A28 1.88271 -0.00002 0.00001 -0.00037 -0.00036 1.88235 A29 1.88109 0.00000 -0.00008 0.00006 -0.00002 1.88107 A30 1.87236 -0.00001 -0.00006 0.00029 0.00023 1.87258 A31 1.89030 0.00003 -0.00002 -0.00127 -0.00129 1.88902 A32 1.96524 0.00000 -0.00018 0.00003 -0.00015 1.96508 A33 1.96952 0.00001 0.00034 0.00068 0.00102 1.97054 A34 1.87064 -0.00001 -0.00009 -0.00027 -0.00036 1.87027 A35 1.88024 -0.00001 -0.00017 0.00054 0.00038 1.88061 A36 1.88364 -0.00001 0.00010 0.00026 0.00037 1.88401 A37 2.10210 -0.00002 -0.00044 -0.00030 -0.00074 2.10136 A38 2.13539 0.00003 0.00045 0.00027 0.00072 2.13611 A39 2.04560 -0.00001 -0.00001 0.00001 0.00001 2.04561 A40 2.12300 0.00000 0.00003 -0.00001 0.00002 2.12302 A41 2.09156 0.00001 -0.00006 0.00008 0.00002 2.09159 A42 2.06862 -0.00001 0.00003 -0.00007 -0.00004 2.06858 A43 2.09377 0.00000 -0.00003 0.00001 -0.00002 2.09375 A44 2.09370 0.00000 0.00002 0.00002 0.00004 2.09374 A45 2.09571 0.00000 0.00001 -0.00003 -0.00002 2.09569 A46 2.08702 0.00000 0.00001 -0.00001 0.00000 2.08703 A47 2.09761 0.00000 -0.00001 0.00000 -0.00001 2.09760 A48 2.09855 -0.00001 0.00000 0.00001 0.00001 2.09856 A49 2.09537 0.00000 0.00002 0.00002 0.00003 2.09540 A50 2.09533 0.00000 0.00000 0.00001 0.00001 2.09534 A51 2.09249 0.00000 -0.00002 -0.00002 -0.00004 2.09245 A52 2.12160 0.00000 -0.00002 -0.00002 -0.00004 2.12155 A53 2.09022 0.00001 0.00009 -0.00006 0.00003 2.09025 A54 2.07137 -0.00001 -0.00007 0.00008 0.00001 2.07138 A55 1.91941 0.00001 0.00016 -0.00043 -0.00027 1.91914 A56 1.95371 0.00005 -0.00019 0.00051 0.00032 1.95402 A57 1.96421 -0.00001 -0.00004 0.00018 0.00014 1.96435 A58 1.85582 -0.00002 0.00007 -0.00016 -0.00009 1.85573 A59 1.87978 -0.00001 0.00008 -0.00005 0.00004 1.87981 A60 1.88623 -0.00002 -0.00007 -0.00008 -0.00015 1.88608 D1 0.20557 -0.00152 -0.00318 0.00777 0.00460 0.21016 D2 -3.07453 0.00145 -0.00204 0.00433 0.00228 -3.07225 D3 -3.04992 -0.00151 -0.00088 0.00221 0.00133 -3.04859 D4 -0.04683 0.00146 0.00025 -0.00124 -0.00098 -0.04781 D5 2.23065 -0.00001 0.00743 -0.01367 -0.00625 2.22440 D6 -1.99366 0.00000 0.00749 -0.01383 -0.00634 -2.00000 D7 0.13491 0.00000 0.00723 -0.01343 -0.00620 0.12871 D8 -0.79874 -0.00001 0.00517 -0.00819 -0.00302 -0.80177 D9 1.26013 0.00000 0.00524 -0.00835 -0.00312 1.25702 D10 -2.89449 -0.00001 0.00498 -0.00795 -0.00298 -2.89746 D11 -1.30899 0.00586 0.00000 0.00000 0.00000 -1.30899 D12 3.02415 0.00306 -0.00071 0.00201 0.00129 3.02544 D13 0.90634 0.00295 -0.00052 0.00355 0.00303 0.90938 D14 1.96911 0.00290 -0.00113 0.00342 0.00229 1.97140 D15 0.01906 0.00010 -0.00183 0.00542 0.00358 0.02265 D16 -2.09874 -0.00001 -0.00164 0.00697 0.00532 -2.09342 D17 0.93541 0.00060 -0.00220 0.00643 0.00423 0.93964 D18 3.03254 0.00060 -0.00211 0.00614 0.00403 3.03658 D19 -1.14086 0.00061 -0.00230 0.00676 0.00447 -1.13639 D20 -1.08238 -0.00082 -0.00236 0.00677 0.00442 -1.07796 D21 1.01475 -0.00082 -0.00227 0.00649 0.00422 1.01897 D22 3.12454 -0.00081 -0.00246 0.00711 0.00465 3.12919 D23 -3.12034 0.00024 -0.00260 0.00703 0.00443 -3.11591 D24 -1.02320 0.00024 -0.00251 0.00675 0.00423 -1.01897 D25 1.08658 0.00024 -0.00270 0.00737 0.00467 1.09125 D26 0.83838 0.00088 0.00103 0.01811 0.01914 0.85752 D27 -1.31343 0.00092 0.00024 0.01911 0.01935 -1.29409 D28 2.91512 0.00088 0.00092 0.01859 0.01952 2.93464 D29 3.04570 -0.00115 0.00045 0.02142 0.02187 3.06757 D30 0.89389 -0.00112 -0.00034 0.02241 0.02208 0.91597 D31 -1.16075 -0.00115 0.00035 0.02190 0.02225 -1.13849 D32 -1.27768 0.00029 0.00117 0.01902 0.02018 -1.25750 D33 2.85369 0.00033 0.00038 0.02001 0.02039 2.87408 D34 0.79906 0.00029 0.00106 0.01950 0.02056 0.81962 D35 3.12042 0.00005 -0.00027 0.00729 0.00702 3.12744 D36 -1.07646 0.00005 0.00000 0.00640 0.00640 -1.07006 D37 1.00710 0.00007 0.00000 0.00664 0.00664 1.01374 D38 -0.93907 -0.00004 0.00015 0.00889 0.00904 -0.93003 D39 1.14724 -0.00004 0.00041 0.00801 0.00842 1.15566 D40 -3.05239 -0.00002 0.00041 0.00825 0.00866 -3.04373 D41 1.07195 0.00000 0.00000 0.00827 0.00827 1.08022 D42 -3.12493 0.00000 0.00026 0.00739 0.00765 -3.11728 D43 -1.04137 0.00003 0.00027 0.00762 0.00789 -1.03348 D44 -2.86792 0.00000 0.00210 -0.01544 -0.01334 -2.88126 D45 -0.80249 0.00001 0.00186 -0.01658 -0.01472 -0.81721 D46 1.33531 -0.00001 0.00211 -0.01569 -0.01358 1.32173 D47 1.26796 -0.00004 0.00171 -0.01516 -0.01345 1.25451 D48 -2.94980 -0.00003 0.00146 -0.01629 -0.01483 -2.96463 D49 -0.81200 -0.00004 0.00172 -0.01541 -0.01369 -0.82568 D50 -0.79392 0.00000 0.00156 -0.01549 -0.01393 -0.80785 D51 1.27151 0.00001 0.00132 -0.01663 -0.01532 1.25619 D52 -2.87388 0.00000 0.00157 -0.01574 -0.01417 -2.88805 D53 1.21996 -0.00006 -0.00353 -0.01162 -0.01514 1.20481 D54 -1.93690 -0.00006 -0.00328 -0.01282 -0.01609 -1.95300 D55 -3.00267 0.00004 -0.00373 -0.01223 -0.01596 -3.01863 D56 0.12366 0.00004 -0.00349 -0.01342 -0.01691 0.10675 D57 -0.95186 0.00002 -0.00320 -0.01391 -0.01711 -0.96898 D58 2.17446 0.00002 -0.00296 -0.01511 -0.01807 2.15640 D59 3.13112 -0.00001 0.00000 -0.00123 -0.00123 3.12990 D60 -0.00801 -0.00001 -0.00018 -0.00116 -0.00134 -0.00935 D61 0.00403 -0.00001 -0.00024 -0.00009 -0.00033 0.00370 D62 -3.13511 -0.00001 -0.00042 -0.00002 -0.00044 -3.13555 D63 -3.12759 0.00001 0.00000 0.00126 0.00126 -3.12633 D64 0.01189 0.00001 0.00002 0.00124 0.00126 0.01316 D65 -0.00080 0.00001 0.00024 0.00009 0.00033 -0.00047 D66 3.13869 0.00001 0.00025 0.00008 0.00033 3.13902 D67 -0.00423 0.00000 0.00006 0.00004 0.00010 -0.00413 D68 3.14062 0.00000 0.00000 0.00004 0.00004 3.14066 D69 3.13494 0.00001 0.00024 -0.00003 0.00021 3.13515 D70 -0.00339 0.00000 0.00018 -0.00003 0.00015 -0.00325 D71 0.00106 0.00000 0.00013 0.00002 0.00015 0.00121 D72 -3.13919 0.00000 0.00001 -0.00001 0.00000 -3.13920 D73 3.13939 0.00001 0.00018 0.00002 0.00020 3.13960 D74 -0.00086 0.00000 0.00007 -0.00001 0.00005 -0.00081 D75 0.00211 0.00000 -0.00013 -0.00002 -0.00015 0.00196 D76 -3.13959 0.00000 -0.00009 -0.00017 -0.00026 -3.13985 D77 -3.14083 0.00000 -0.00001 0.00001 0.00000 -3.14082 D78 0.00067 0.00000 0.00002 -0.00013 -0.00011 0.00056 D79 -0.00224 0.00000 -0.00006 -0.00004 -0.00010 -0.00233 D80 3.14144 0.00000 -0.00007 -0.00002 -0.00010 3.14134 D81 3.13946 0.00000 -0.00009 0.00011 0.00002 3.13947 D82 -0.00005 0.00000 -0.00011 0.00012 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.071211 0.001800 NO RMS Displacement 0.024122 0.001200 NO Predicted change in Energy=-2.689127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056396 0.128147 -0.011895 2 6 0 1.127798 -0.334432 0.648807 3 6 0 2.032767 0.297354 1.699707 4 1 0 2.703834 1.025559 1.214462 5 6 0 3.002254 -0.812562 2.202662 6 1 0 3.523815 -1.275982 1.355498 7 1 0 3.758608 -0.417095 2.885867 8 1 0 2.463935 -1.612513 2.726653 9 14 0 1.199021 1.084129 3.255102 10 6 0 -0.036200 -0.158740 3.969717 11 1 0 -0.528384 0.235435 4.866453 12 1 0 -0.813610 -0.379505 3.229354 13 1 0 0.437124 -1.109936 4.238562 14 6 0 0.320207 2.744759 2.986713 15 1 0 0.134642 3.197419 3.968392 16 1 0 0.927452 3.454758 2.412670 17 1 0 -0.643259 2.639419 2.480721 18 6 0 2.573260 1.438423 4.518075 19 6 0 3.527385 2.444580 4.269852 20 6 0 4.539132 2.735765 5.185468 21 6 0 4.619953 2.025192 6.385051 22 6 0 3.685635 1.025688 6.657660 23 6 0 2.678334 0.738483 5.733232 24 1 0 1.961970 -0.045256 5.968510 25 1 0 3.740331 0.468738 7.589957 26 1 0 5.405414 2.250620 7.101969 27 1 0 5.262006 3.517709 4.965569 28 1 0 3.482748 3.017298 3.344627 29 6 0 -0.464321 1.535181 -0.100372 30 1 0 -0.598528 1.819725 -1.152456 31 1 0 -1.449409 1.639590 0.376024 32 1 0 0.211238 2.261095 0.356332 33 1 0 -0.459189 -0.585829 -0.655619 34 1 0 1.332225 -1.396576 0.498137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341047 0.000000 3 C 2.619972 1.523979 0.000000 4 H 3.052577 2.157181 1.102758 0.000000 5 C 3.803586 2.481261 1.557171 2.108146 0.000000 6 H 3.983005 2.669612 2.194787 2.447315 1.097484 7 H 4.732936 3.454335 2.212677 2.446914 1.093268 8 H 4.040518 2.781402 2.210908 3.050196 1.097395 9 Si 3.590649 2.968192 1.932201 2.536159 2.820765 10 C 3.993007 3.523379 3.105091 4.062238 3.575216 11 H 4.914443 4.566861 4.073280 4.940502 4.545270 12 H 3.394159 3.229600 3.301488 4.290269 3.975230 13 H 4.443443 3.736948 3.312450 4.340909 3.288345 14 C 3.988471 3.949610 3.252543 3.431938 4.523565 15 H 5.026851 4.947724 4.142485 4.347626 5.236501 16 H 4.207564 4.184413 3.420415 3.239173 4.749624 17 H 3.606817 3.916163 3.640929 3.925682 5.028245 18 C 5.345283 4.494843 3.088263 3.331871 3.257623 19 C 5.978877 5.156829 3.667439 3.468035 3.893329 20 C 7.342150 6.453263 4.937433 4.697021 4.883621 21 C 8.083671 7.118108 5.624180 5.604085 5.306805 22 C 7.645908 6.670739 5.276716 5.531033 4.867564 23 C 6.344568 5.422793 4.108609 4.527951 3.869830 24 H 6.279054 5.392468 4.283115 4.929298 3.981528 25 H 8.454320 7.459891 6.135160 6.483156 5.586541 26 H 9.150078 8.162340 6.661413 6.592575 6.257913 27 H 7.960066 7.110914 5.609325 5.179369 5.611718 28 H 5.599403 4.903807 3.493751 3.018498 4.025268 29 C 1.502904 2.567405 3.317823 3.467811 4.778390 30 H 2.142718 3.296232 4.168473 4.139879 5.581342 31 H 2.168499 3.257785 3.959707 4.281289 5.400644 32 H 2.170031 2.768101 2.996482 2.911353 4.543795 33 H 1.090858 2.069603 3.540822 4.012292 4.494748 34 H 2.052475 1.092081 2.191786 2.874225 2.456720 6 7 8 9 10 6 H 0.000000 7 H 1.770549 0.000000 8 H 1.765407 1.769336 0.000000 9 Si 3.818807 2.990233 3.025086 0.000000 10 C 4.555884 3.955003 3.147911 1.892398 0.000000 11 H 5.570592 4.767265 4.116750 2.510112 1.096246 12 H 4.809185 4.585257 3.537700 2.488689 1.096011 13 H 4.226972 3.652680 2.578065 2.522222 1.095941 14 C 5.393544 4.672268 4.863026 1.897904 3.086039 15 H 6.190721 5.231606 5.486617 2.471372 3.360505 16 H 5.498965 4.819814 5.304395 2.530479 4.050974 17 H 5.827606 5.374276 5.272007 2.532309 3.227278 18 C 4.274745 2.740821 3.539684 1.899778 3.108201 19 C 4.726103 3.187171 4.469048 2.881288 4.423403 20 C 5.638586 3.979687 5.409227 4.196493 5.548863 21 C 6.115200 4.353271 5.591529 4.731274 5.681828 22 C 5.782455 4.038981 4.889322 4.214743 4.741304 23 C 4.892592 3.257275 3.822652 2.906710 3.359120 24 H 5.023338 3.587320 3.635644 3.036476 2.828558 25 H 6.477608 4.786805 5.441739 5.062403 5.268971 26 H 6.999948 5.253969 6.536015 5.818318 6.725116 27 H 6.247671 4.697664 6.257885 5.035460 6.525258 28 H 4.731867 3.475861 4.780692 2.993420 4.781313 29 C 5.091898 5.528303 5.145361 3.772183 4.429253 30 H 5.732970 6.347917 6.017177 4.816519 5.519710 31 H 5.847468 6.136179 5.604988 3.951178 4.259786 32 H 4.947971 5.114204 5.069310 3.280828 4.355844 33 H 4.514999 5.510028 4.586774 4.564226 4.664231 34 H 2.356411 3.542311 2.508721 3.711132 3.931500 11 12 13 14 15 11 H 0.000000 12 H 1.771892 0.000000 13 H 1.771010 1.765324 0.000000 14 C 3.248113 3.332483 4.054562 0.000000 15 H 3.165354 3.773559 4.326406 1.096827 0.000000 16 H 4.301691 4.289504 4.940722 1.096526 1.764948 17 H 3.388812 3.115024 4.279590 1.093339 1.769084 18 C 3.344958 4.054203 3.336966 3.021230 3.056645 19 C 4.656770 5.282266 4.710124 3.467354 3.488316 20 C 5.659782 6.494855 5.701975 4.757513 4.592813 21 C 5.658157 6.727898 5.650885 5.527594 5.228037 22 C 4.646598 5.828470 4.578837 5.268506 4.955616 23 C 3.359672 4.439930 3.267064 4.138753 3.953656 24 H 2.737733 3.913892 2.539964 4.401214 4.225463 25 H 5.068908 6.361821 4.963389 6.169877 5.793309 26 H 6.653454 7.784020 6.646528 6.560399 6.204576 27 H 6.656708 7.424004 6.724814 5.379099 5.233241 28 H 5.113110 5.478162 5.206631 3.194377 3.410476 29 C 5.134471 3.856825 5.160969 3.407148 4.435835 30 H 6.224320 4.907457 6.222425 4.339641 5.353379 31 H 4.794151 3.552812 5.102754 3.341950 4.223879 32 H 4.999152 4.034518 5.146512 2.676697 3.732230 33 H 5.583238 3.906558 5.003107 4.996685 6.003922 34 H 5.020708 3.619197 3.856702 4.936380 5.880618 16 17 18 19 20 16 H 0.000000 17 H 1.771029 0.000000 18 C 3.347689 3.992392 0.000000 19 C 3.351005 4.542381 1.408658 0.000000 20 C 4.609728 5.846547 2.448093 1.395268 0.000000 21 C 5.608746 6.581981 2.831757 2.417366 1.396584 22 C 5.614970 6.228183 2.446538 2.782071 2.412503 23 C 4.633559 5.022486 1.406258 2.402735 2.784197 24 H 5.095520 5.114623 2.163040 3.396357 3.871563 25 H 6.605521 7.073331 3.426193 3.869417 3.399862 26 H 6.594817 7.621912 3.918835 3.403747 2.158422 27 H 5.030866 6.466685 3.428270 2.155119 1.087354 28 H 2.754896 4.232382 2.167255 1.089055 2.141005 29 C 3.455024 2.813076 5.528682 5.988288 7.376724 30 H 4.208572 3.724765 6.508499 6.842151 8.209992 31 H 3.618318 2.465620 5.777449 6.370116 7.758541 32 H 2.483208 2.320844 4.855517 5.132849 6.502041 33 H 5.259612 4.502525 6.329333 7.023989 8.374634 34 H 5.231130 4.911458 5.073193 5.813694 7.023643 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418755 1.397036 0.000000 24 H 3.394869 2.143098 1.087556 0.000000 25 H 2.155941 1.087365 2.155929 2.460863 0.000000 26 H 1.087078 2.157663 3.405432 4.291047 2.487114 27 H 2.157491 3.399748 3.871533 4.958916 4.301061 28 H 3.394361 3.870899 3.397869 4.310077 4.958259 29 C 8.255342 7.946868 6.673975 6.724285 8.829358 30 H 9.169994 8.943291 7.701922 7.793746 9.852952 31 H 8.549517 8.136614 6.822750 6.764031 8.963544 32 H 7.472474 7.300986 6.108679 6.315129 8.245748 33 H 9.065658 8.559240 7.239839 7.073424 9.313302 34 H 7.561310 7.024644 5.811773 5.669888 7.718308 26 27 28 29 30 26 H 0.000000 27 H 2.488028 0.000000 28 H 4.289762 2.458378 0.000000 29 C 9.318764 7.898418 5.444635 0.000000 30 H 10.216092 8.640559 6.189892 1.098115 0.000000 31 H 9.622904 8.344719 5.919193 1.099205 1.758607 32 H 8.513706 6.952295 4.494945 1.091746 1.768325 33 H 10.130113 9.009376 6.672583 2.192490 2.460275 34 H 8.573418 7.716950 5.675344 3.490128 4.098397 31 32 33 34 31 H 0.000000 32 H 1.773246 0.000000 33 H 2.645244 3.094915 0.000000 34 H 4.119551 3.828221 2.279831 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1776922 0.3343935 0.3252723 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4913256533 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001840 -0.001967 0.001282 Rot= 1.000000 0.000046 -0.000200 -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) = -796.929819628 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 0.004842700 0.002819965 -0.005898905 2 6 -0.008928153 -0.003125618 0.009602900 3 6 0.009274379 -0.005264804 -0.004939466 4 1 -0.005227225 0.005567730 0.001159126 5 6 0.000040495 -0.000041237 -0.000007539 6 1 0.000008251 0.000012955 -0.000000095 7 1 -0.000004346 0.000007208 0.000022500 8 1 0.000015979 0.000025706 -0.000044901 9 14 0.000054225 0.000055955 0.000010129 10 6 -0.000039170 -0.000017587 -0.000026121 11 1 -0.000003995 0.000015924 -0.000015161 12 1 -0.000011230 -0.000001311 0.000041760 13 1 0.000009868 0.000018294 0.000029249 14 6 0.000054053 -0.000022934 -0.000032401 15 1 -0.000048273 0.000005053 -0.000026105 16 1 -0.000026520 -0.000008794 0.000014651 17 1 -0.000062075 0.000014601 -0.000036892 18 6 0.000029558 -0.000025829 -0.000010528 19 6 -0.000035679 -0.000022656 -0.000004383 20 6 0.000004049 0.000006556 0.000031737 21 6 0.000008768 0.000027323 -0.000017651 22 6 -0.000026769 -0.000016275 0.000000952 23 6 0.000028520 -0.000003796 0.000020058 24 1 0.000006314 -0.000042267 0.000021992 25 1 -0.000007561 -0.000003647 0.000000699 26 1 -0.000002988 -0.000012090 0.000005997 27 1 0.000001514 -0.000007494 0.000004365 28 1 0.000034143 -0.000016331 -0.000014328 29 6 0.000001105 0.000010085 0.000116711 30 1 0.000007419 0.000009710 -0.000006450 31 1 -0.000004736 0.000024529 -0.000033867 32 1 0.000008865 0.000004439 0.000019351 33 1 -0.000005220 0.000008936 -0.000009560 34 1 0.000003737 -0.000002301 0.000022174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009602900 RMS 0.002090497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005958645 RMS 0.000719329 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 8 12 13 14 15 16 17 DE= -3.88D-06 DEPred=-2.69D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 1.1747D+00 2.7270D-01 Trust test= 1.44D+00 RLast= 9.09D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- -0.00429 0.00003 0.00128 0.00157 0.00248 Eigenvalues --- 0.00374 0.00983 0.01256 0.01607 0.02004 Eigenvalues --- 0.02061 0.02139 0.02155 0.02184 0.02294 Eigenvalues --- 0.02392 0.02410 0.02524 0.02881 0.03173 Eigenvalues --- 0.03349 0.03624 0.03881 0.04293 0.04567 Eigenvalues --- 0.04839 0.05125 0.05328 0.05363 0.05503 Eigenvalues --- 0.06625 0.06914 0.08633 0.09232 0.11868 Eigenvalues --- 0.12267 0.12711 0.13051 0.13397 0.13571 Eigenvalues --- 0.13761 0.13947 0.14401 0.14452 0.14680 Eigenvalues --- 0.15143 0.15550 0.15929 0.15962 0.16047 Eigenvalues --- 0.16128 0.16194 0.16383 0.16593 0.16909 Eigenvalues --- 0.17100 0.18450 0.18930 0.19766 0.20032 Eigenvalues --- 0.21439 0.21845 0.22026 0.23426 0.27483 Eigenvalues --- 0.31025 0.32504 0.33063 0.33699 0.33741 Eigenvalues --- 0.33861 0.33877 0.34020 0.34057 0.34090 Eigenvalues --- 0.34256 0.34415 0.34520 0.34631 0.34734 Eigenvalues --- 0.34824 0.35079 0.35104 0.35131 0.35158 Eigenvalues --- 0.35166 0.35291 0.35381 0.41497 0.41699 Eigenvalues --- 0.45446 0.45623 0.46148 0.46773 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 Eigenvalue 2 is 3.08D-05 Eigenvector: D31 D30 D29 D34 D28 1 0.23657 0.22984 0.22968 0.21840 0.21317 D33 D32 D27 D26 D51 1 0.21166 0.21150 0.20643 0.20627 -0.17687 Use linear search instead of GDIIS. RFO step: Lambda=-4.28973347D-03 EMin=-4.28968281D-03 I= 1 Eig= -4.29D-03 Dot1= -8.95D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.95D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.63D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10490006 RMS(Int)= 0.00618226 Iteration 2 RMS(Cart)= 0.00745180 RMS(Int)= 0.00015245 Iteration 3 RMS(Cart)= 0.00005026 RMS(Int)= 0.00014726 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014726 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 -0.00002 0.00000 -0.00295 -0.00295 2.53126 R2 2.84008 0.00002 0.00000 -0.01416 -0.01416 2.82592 R3 2.06142 0.00000 0.00000 0.00175 0.00175 2.06317 R4 2.87990 -0.00009 0.00000 0.00721 0.00721 2.88712 R5 2.06373 0.00000 0.00000 -0.00057 -0.00057 2.06316 R6 2.08391 -0.00002 0.00000 -0.00389 -0.00389 2.08002 R7 2.94263 0.00003 0.00000 0.00608 0.00608 2.94870 R8 3.65133 -0.00001 0.00000 0.00842 0.00842 3.65975 R9 2.07394 0.00000 0.00000 -0.00052 -0.00052 2.07342 R10 2.06598 0.00001 0.00000 0.00151 0.00151 2.06748 R11 2.07378 -0.00005 0.00000 0.00164 0.00164 2.07541 R12 3.57611 0.00003 0.00000 -0.01142 -0.01142 3.56469 R13 3.58652 0.00004 0.00000 0.02657 0.02657 3.61308 R14 3.59006 0.00003 0.00000 0.01037 0.01037 3.60043 R15 2.07160 0.00000 0.00000 -0.00144 -0.00144 2.07016 R16 2.07116 -0.00002 0.00000 -0.00149 -0.00149 2.06967 R17 2.07103 0.00000 0.00000 -0.00170 -0.00170 2.06933 R18 2.07270 -0.00001 0.00000 -0.00149 -0.00149 2.07121 R19 2.07213 -0.00003 0.00000 -0.00389 -0.00389 2.06825 R20 2.06611 0.00007 0.00000 0.00862 0.00862 2.07473 R21 2.66198 -0.00001 0.00000 -0.00463 -0.00462 2.65736 R22 2.65744 0.00005 0.00000 0.00612 0.00612 2.66356 R23 2.63667 0.00002 0.00000 0.00385 0.00385 2.64053 R24 2.05802 0.00001 0.00000 -0.00017 -0.00017 2.05785 R25 2.63916 -0.00002 0.00000 -0.00503 -0.00503 2.63413 R26 2.05480 0.00000 0.00000 0.00029 0.00029 2.05509 R27 2.63634 0.00001 0.00000 0.00484 0.00483 2.64116 R28 2.05428 0.00000 0.00000 -0.00010 -0.00010 2.05418 R29 2.64002 -0.00002 0.00000 -0.00338 -0.00339 2.63662 R30 2.05482 0.00000 0.00000 -0.00050 -0.00050 2.05433 R31 2.05518 0.00003 0.00000 0.00351 0.00351 2.05869 R32 2.07514 0.00001 0.00000 0.00585 0.00585 2.08099 R33 2.07720 -0.00001 0.00000 -0.00502 -0.00502 2.07218 R34 2.06310 0.00001 0.00000 -0.00916 -0.00916 2.05394 A1 2.25074 -0.00016 0.00000 0.01180 0.01166 2.26240 A2 2.02926 0.00008 0.00000 0.00220 0.00207 2.03134 A3 1.99793 0.00007 0.00000 -0.01110 -0.01124 1.98669 A4 2.30657 -0.00014 0.00000 0.02438 0.02424 2.33081 A5 2.00101 0.00043 0.00000 -0.00643 -0.00656 1.99445 A6 1.96837 0.00002 0.00000 -0.01461 -0.01475 1.95362 A7 1.90888 0.00013 0.00000 0.00306 0.00280 1.91168 A8 1.87229 0.00088 0.00000 -0.00833 -0.00829 1.86400 A9 2.05745 -0.00069 0.00000 0.01459 0.01399 2.07144 A10 1.80692 0.00203 0.00000 0.00743 0.00765 1.81457 A11 1.92614 -0.00176 0.00000 0.01793 0.01779 1.94393 A12 1.87432 -0.00011 0.00000 -0.03748 -0.03735 1.83697 A13 1.92573 0.00000 0.00000 0.00685 0.00686 1.93260 A14 1.95491 -0.00001 0.00000 -0.00740 -0.00741 1.94750 A15 1.94808 -0.00001 0.00000 -0.00582 -0.00583 1.94225 A16 1.88215 0.00001 0.00000 0.00142 0.00144 1.88358 A17 1.86909 0.00000 0.00000 0.00153 0.00154 1.87064 A18 1.88038 0.00001 0.00000 0.00394 0.00391 1.88429 A19 1.89463 0.00013 0.00000 -0.01441 -0.01447 1.88016 A20 2.02890 -0.00012 0.00000 0.02188 0.02185 2.05076 A21 1.87440 -0.00002 0.00000 -0.02731 -0.02787 1.84652 A22 1.90268 -0.00005 0.00000 -0.01890 -0.01879 1.88389 A23 1.92154 -0.00007 0.00000 -0.00015 -0.00036 1.92118 A24 1.83982 0.00012 0.00000 0.03969 0.03981 1.87963 A25 1.94529 -0.00004 0.00000 -0.01040 -0.01046 1.93483 A26 1.91791 0.00006 0.00000 -0.00214 -0.00222 1.91570 A27 1.96141 -0.00001 0.00000 0.00258 0.00258 1.96399 A28 1.88235 -0.00002 0.00000 -0.01396 -0.01409 1.86826 A29 1.88107 0.00001 0.00000 0.00988 0.00990 1.89097 A30 1.87258 0.00000 0.00000 0.01439 0.01437 1.88696 A31 1.88902 0.00005 0.00000 0.01121 0.01086 1.89988 A32 1.96508 0.00001 0.00000 0.02705 0.02689 1.99197 A33 1.97054 0.00001 0.00000 -0.02528 -0.02523 1.94531 A34 1.87027 -0.00001 0.00000 0.00767 0.00715 1.87742 A35 1.88061 -0.00004 0.00000 -0.02150 -0.02163 1.85899 A36 1.88401 -0.00002 0.00000 0.00034 0.00053 1.88454 A37 2.10136 -0.00002 0.00000 0.00177 0.00169 2.10304 A38 2.13611 0.00003 0.00000 -0.00077 -0.00085 2.13526 A39 2.04561 -0.00001 0.00000 -0.00130 -0.00134 2.04426 A40 2.12302 0.00001 0.00000 0.00285 0.00284 2.12585 A41 2.09159 0.00001 0.00000 0.00242 0.00236 2.09394 A42 2.06858 -0.00002 0.00000 -0.00523 -0.00529 2.06329 A43 2.09375 0.00000 0.00000 -0.00109 -0.00108 2.09267 A44 2.09374 0.00000 0.00000 -0.00041 -0.00043 2.09331 A45 2.09569 0.00000 0.00000 0.00152 0.00150 2.09719 A46 2.08703 0.00000 0.00000 -0.00073 -0.00074 2.08629 A47 2.09760 0.00001 0.00000 0.00111 0.00110 2.09869 A48 2.09856 -0.00001 0.00000 -0.00037 -0.00038 2.09818 A49 2.09540 0.00001 0.00000 0.00204 0.00203 2.09744 A50 2.09534 0.00000 0.00000 -0.00208 -0.00208 2.09326 A51 2.09245 -0.00001 0.00000 0.00004 0.00004 2.09249 A52 2.12155 0.00000 0.00000 -0.00176 -0.00175 2.11980 A53 2.09025 0.00003 0.00000 0.00828 0.00828 2.09853 A54 2.07138 -0.00003 0.00000 -0.00652 -0.00652 2.06485 A55 1.91914 -0.00001 0.00000 -0.01230 -0.01242 1.90672 A56 1.95402 0.00004 0.00000 -0.01524 -0.01534 1.93868 A57 1.96435 -0.00002 0.00000 0.00477 0.00478 1.96914 A58 1.85573 -0.00002 0.00000 -0.00435 -0.00459 1.85114 A59 1.87981 0.00001 0.00000 0.00654 0.00655 1.88636 A60 1.88608 -0.00001 0.00000 0.02124 0.02126 1.90734 D1 0.21016 -0.00156 0.00000 -0.06132 -0.06141 0.14875 D2 -3.07225 0.00147 0.00000 -0.03057 -0.03060 -3.10285 D3 -3.04859 -0.00155 0.00000 -0.02989 -0.02986 -3.07845 D4 -0.04781 0.00148 0.00000 0.00086 0.00095 -0.04686 D5 2.22440 -0.00001 0.00000 -0.14264 -0.14278 2.08162 D6 -2.00000 -0.00001 0.00000 -0.16558 -0.16551 -2.16551 D7 0.12871 0.00000 0.00000 -0.14559 -0.14563 -0.01692 D8 -0.80177 -0.00002 0.00000 -0.17431 -0.17437 -0.97614 D9 1.25702 -0.00003 0.00000 -0.19725 -0.19710 1.05991 D10 -2.89746 -0.00001 0.00000 -0.17725 -0.17722 -3.07468 D11 -1.30899 0.00596 0.00000 0.00000 0.00000 -1.30899 D12 3.02544 0.00310 0.00000 -0.00590 -0.00603 3.01941 D13 0.90938 0.00301 0.00000 0.04039 0.04043 0.94980 D14 1.97140 0.00295 0.00000 -0.03075 -0.03070 1.94070 D15 0.02265 0.00009 0.00000 -0.03665 -0.03673 -0.01408 D16 -2.09342 0.00000 0.00000 0.00964 0.00973 -2.08369 D17 0.93964 0.00061 0.00000 0.00261 0.00242 0.94206 D18 3.03658 0.00061 0.00000 0.00417 0.00397 3.04054 D19 -1.13639 0.00061 0.00000 -0.00008 -0.00026 -1.13665 D20 -1.07796 -0.00083 0.00000 -0.00080 -0.00076 -1.07873 D21 1.01897 -0.00083 0.00000 0.00076 0.00079 1.01976 D22 3.12919 -0.00083 0.00000 -0.00349 -0.00344 3.12575 D23 -3.11591 0.00025 0.00000 -0.00858 -0.00843 -3.12433 D24 -1.01897 0.00025 0.00000 -0.00702 -0.00687 -1.02584 D25 1.09125 0.00025 0.00000 -0.01127 -0.01110 1.08015 D26 0.85752 0.00090 0.00000 0.00006 -0.00029 0.85722 D27 -1.29409 0.00094 0.00000 0.02101 0.02082 -1.27327 D28 2.93464 0.00087 0.00000 -0.02320 -0.02304 2.91159 D29 3.06757 -0.00116 0.00000 0.03366 0.03359 3.10116 D30 0.91597 -0.00112 0.00000 0.05461 0.05470 0.97067 D31 -1.13849 -0.00118 0.00000 0.01040 0.01084 -1.12765 D32 -1.25750 0.00030 0.00000 0.03135 0.03110 -1.22640 D33 2.87408 0.00034 0.00000 0.05230 0.05222 2.92629 D34 0.81962 0.00027 0.00000 0.00809 0.00835 0.82797 D35 3.12744 0.00004 0.00000 -0.08279 -0.08302 3.04441 D36 -1.07006 0.00003 0.00000 -0.10827 -0.10844 -1.17850 D37 1.01374 0.00006 0.00000 -0.08991 -0.09010 0.92364 D38 -0.93003 -0.00005 0.00000 -0.07816 -0.07809 -1.00812 D39 1.15566 -0.00007 0.00000 -0.10364 -0.10350 1.05216 D40 -3.04373 -0.00003 0.00000 -0.08528 -0.08516 -3.12889 D41 1.08022 0.00002 0.00000 -0.04132 -0.04128 1.03894 D42 -3.11728 0.00001 0.00000 -0.06681 -0.06670 3.09921 D43 -1.03348 0.00005 0.00000 -0.04845 -0.04835 -1.08183 D44 -2.88126 0.00000 0.00000 0.00012 -0.00031 -2.88157 D45 -0.81721 0.00002 0.00000 0.03305 0.03291 -0.78430 D46 1.32173 0.00001 0.00000 0.03495 0.03454 1.35627 D47 1.25451 -0.00005 0.00000 0.01868 0.01853 1.27304 D48 -2.96463 -0.00003 0.00000 0.05162 0.05175 -2.91288 D49 -0.82568 -0.00004 0.00000 0.05351 0.05338 -0.77230 D50 -0.80785 -0.00001 0.00000 0.00689 0.00716 -0.80069 D51 1.25619 0.00001 0.00000 0.03982 0.04038 1.29658 D52 -2.88805 0.00000 0.00000 0.04172 0.04201 -2.84604 D53 1.20481 -0.00007 0.00000 -0.08093 -0.08116 1.12365 D54 -1.95300 -0.00007 0.00000 -0.10349 -0.10372 -2.05672 D55 -3.01863 0.00003 0.00000 -0.11416 -0.11420 -3.13283 D56 0.10675 0.00003 0.00000 -0.13671 -0.13676 -0.03002 D57 -0.96898 0.00001 0.00000 -0.11443 -0.11415 -1.08313 D58 2.15640 0.00001 0.00000 -0.13699 -0.13671 2.01969 D59 3.12990 -0.00002 0.00000 -0.03021 -0.03021 3.09968 D60 -0.00935 -0.00002 0.00000 -0.04814 -0.04818 -0.05753 D61 0.00370 -0.00002 0.00000 -0.00880 -0.00880 -0.00510 D62 -3.13555 -0.00002 0.00000 -0.02673 -0.02677 3.12087 D63 -3.12633 0.00002 0.00000 0.03258 0.03254 -3.09379 D64 0.01316 0.00002 0.00000 0.03503 0.03501 0.04817 D65 -0.00047 0.00002 0.00000 0.01073 0.01072 0.01026 D66 3.13902 0.00001 0.00000 0.01318 0.01319 -3.13097 D67 -0.00413 0.00000 0.00000 0.00041 0.00041 -0.00372 D68 3.14066 0.00000 0.00000 -0.00737 -0.00736 3.13331 D69 3.13515 0.00001 0.00000 0.01812 0.01808 -3.12995 D70 -0.00325 0.00001 0.00000 0.01034 0.01032 0.00707 D71 0.00121 0.00001 0.00000 0.00638 0.00638 0.00759 D72 -3.13920 0.00000 0.00000 -0.00210 -0.00210 -3.14130 D73 3.13960 0.00001 0.00000 0.01417 0.01416 -3.12943 D74 -0.00081 0.00000 0.00000 0.00568 0.00568 0.00487 D75 0.00196 -0.00001 0.00000 -0.00449 -0.00448 -0.00252 D76 -3.13985 -0.00001 0.00000 -0.00601 -0.00601 3.13733 D77 -3.14082 0.00000 0.00000 0.00401 0.00400 -3.13682 D78 0.00056 0.00000 0.00000 0.00248 0.00248 0.00303 D79 -0.00233 -0.00001 0.00000 -0.00429 -0.00430 -0.00663 D80 3.14134 0.00000 0.00000 -0.00674 -0.00674 3.13460 D81 3.13947 -0.00001 0.00000 -0.00277 -0.00277 3.13670 D82 -0.00004 0.00000 0.00000 -0.00521 -0.00521 -0.00525 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.515484 0.001800 NO RMS Displacement 0.105609 0.001200 NO Predicted change in Energy=-7.798044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091639 0.139191 -0.067687 2 6 0 1.147106 -0.287866 0.637887 3 6 0 2.031754 0.357438 1.703319 4 1 0 2.715648 1.076747 1.227484 5 6 0 2.976972 -0.760881 2.242514 6 1 0 3.517386 -1.243318 1.418456 7 1 0 3.717092 -0.359916 2.941390 8 1 0 2.410554 -1.545279 2.762193 9 14 0 1.191423 1.115653 3.274810 10 6 0 -0.005292 -0.169927 3.962911 11 1 0 -0.437709 0.167789 4.911090 12 1 0 -0.836362 -0.313628 3.264206 13 1 0 0.472170 -1.141386 4.128485 14 6 0 0.233317 2.756094 3.058981 15 1 0 0.049558 3.191703 4.047808 16 1 0 0.759418 3.506100 2.460173 17 1 0 -0.751650 2.589029 2.603660 18 6 0 2.601528 1.427778 4.517481 19 6 0 3.614652 2.359043 4.228057 20 6 0 4.633957 2.645449 5.139900 21 6 0 4.660575 2.003142 6.376730 22 6 0 3.668974 1.069181 6.689539 23 6 0 2.658372 0.784894 5.770538 24 1 0 1.904740 0.046998 6.043240 25 1 0 3.685724 0.561498 7.650669 26 1 0 5.450770 2.221899 7.090426 27 1 0 5.406831 3.365545 4.881442 28 1 0 3.626632 2.868437 3.265652 29 6 0 -0.498249 1.509797 -0.166292 30 1 0 -0.451685 1.850636 -1.212394 31 1 0 -1.561127 1.502016 0.103242 32 1 0 0.022838 2.238341 0.449369 33 1 0 -0.377295 -0.591505 -0.729634 34 1 0 1.384325 -1.344049 0.495817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339486 0.000000 3 C 2.635932 1.527797 0.000000 4 H 3.072768 2.161046 1.100698 0.000000 5 C 3.804249 2.479311 1.560387 2.115527 0.000000 6 H 3.981921 2.672153 2.202424 2.462104 1.097208 7 H 4.737886 3.451977 2.210833 2.450381 1.094065 8 H 4.027781 2.773096 2.210212 3.053430 1.098260 9 Si 3.651752 2.987507 1.936654 2.552708 2.788404 10 C 4.043596 3.521039 3.087625 4.054661 3.493264 11 H 5.006920 4.580341 4.052655 4.933439 4.432130 12 H 3.488229 3.291256 3.333585 4.324137 3.973086 13 H 4.403696 3.656270 3.249647 4.285920 3.158434 14 C 4.079744 3.995298 3.290250 3.512344 4.534686 15 H 5.124149 4.993954 4.178371 4.419876 5.239442 16 H 4.262872 4.226725 3.479329 3.353820 4.813735 17 H 3.721416 3.968131 3.679395 4.025296 5.025430 18 C 5.383657 4.484421 3.064275 3.310639 3.179098 19 C 5.982707 5.097473 3.589748 3.384661 3.752724 20 C 7.350711 6.405513 4.880220 4.631170 4.769017 21 C 8.116649 7.108270 5.608905 5.581727 5.250341 22 C 7.702098 6.695064 5.296174 5.544631 4.858397 23 C 6.410143 5.457000 4.137348 4.552780 3.864955 24 H 6.374893 5.468453 4.352863 4.990938 4.030864 25 H 8.524600 7.506338 6.176426 6.516428 5.612410 26 H 9.181315 8.152037 6.647317 6.570111 6.206360 27 H 7.946981 7.035655 5.526330 5.082566 5.467682 28 H 5.572800 4.797441 3.360005 2.862546 3.826332 29 C 1.495411 2.566221 3.350267 3.529770 4.799530 30 H 2.129460 3.248517 4.110777 4.072334 5.523776 31 H 2.148987 3.289993 4.096229 4.442474 5.503775 32 H 2.162987 2.771506 3.024224 3.034138 4.575764 33 H 1.091782 2.070292 3.552924 4.022396 4.484804 34 H 2.046601 1.091778 2.184556 2.857973 2.434658 6 7 8 9 10 6 H 0.000000 7 H 1.771894 0.000000 8 H 1.766886 1.773200 0.000000 9 Si 3.797485 2.944057 2.971466 0.000000 10 C 4.476124 3.864679 3.028139 1.886353 0.000000 11 H 5.461913 4.628235 3.957898 2.495983 1.095481 12 H 4.819361 4.565117 3.508767 2.480901 1.095224 13 H 4.077743 3.542514 2.405663 2.517997 1.095041 14 C 5.428788 4.675472 4.830140 1.911962 3.071746 15 H 6.213592 5.223883 5.446660 2.492261 3.363149 16 H 5.590038 4.891368 5.322958 2.562128 4.044277 17 H 5.858008 5.364698 5.207414 2.529192 3.164878 18 C 4.192554 2.631425 3.457828 1.905268 3.107366 19 C 4.569499 3.009774 4.340776 2.885608 4.423798 20 C 5.497125 3.834880 5.306526 4.203555 5.552863 21 C 6.035798 4.275016 5.542451 4.737568 5.684986 22 C 5.758033 4.011640 4.882936 4.219098 4.740266 23 C 4.877722 3.230411 3.813301 2.913760 3.357724 24 H 5.064994 3.615476 3.681910 3.052056 2.832498 25 H 6.490468 4.798676 5.473734 5.067224 5.268600 26 H 6.922207 5.185162 6.493701 5.824495 6.728358 27 H 6.066621 4.527480 6.130668 5.041125 6.529498 28 H 4.508946 3.245857 4.605779 3.000429 4.786303 29 C 5.120195 5.560810 5.135235 3.853768 4.484952 30 H 5.678683 6.286426 5.960032 4.834770 5.573663 31 H 5.920975 6.275466 5.668357 4.217186 4.484759 32 H 5.027221 5.158355 5.036479 3.257167 4.259757 33 H 4.495297 5.504003 4.568877 4.627184 4.726107 34 H 2.326233 3.520106 2.496016 3.716201 3.915398 11 12 13 14 15 11 H 0.000000 12 H 1.761508 0.000000 13 H 1.776032 1.773250 0.000000 14 C 3.252677 3.257227 4.048609 0.000000 15 H 3.182254 3.699490 4.354396 1.096038 0.000000 16 H 4.310966 4.217025 4.946200 1.094469 1.767295 17 H 3.359345 2.978072 4.211748 1.097901 1.758042 18 C 3.313527 4.052441 3.359477 3.082218 3.137606 19 C 4.657227 5.280502 4.705115 3.599696 3.665475 20 C 5.649156 6.496057 5.716953 4.869097 4.744236 21 C 5.613299 6.728413 5.699597 5.583458 5.300757 22 C 4.565111 5.826072 4.654585 5.275449 4.958227 23 C 3.271879 4.438651 3.344604 4.137519 3.945433 24 H 2.604500 3.920041 2.670356 4.363331 4.160843 25 H 4.966186 6.360516 5.062858 6.149712 5.755023 26 H 6.606290 7.784401 6.698600 6.615114 6.274643 27 H 6.662220 7.424906 6.725344 5.518881 5.424532 28 H 5.149741 5.481227 5.174339 3.401458 3.675830 29 C 5.252091 3.899681 5.139610 3.534237 4.570288 30 H 6.350529 4.987179 6.191178 4.419698 5.451552 31 H 5.114453 3.716657 5.227279 3.678197 4.583552 32 H 4.940268 3.895392 5.016009 2.668791 3.722684 33 H 5.691918 4.029729 4.962386 5.092433 6.108912 34 H 5.010000 3.695565 3.750917 4.970494 5.913653 16 17 18 19 20 16 H 0.000000 17 H 1.773396 0.000000 18 C 3.456198 4.031750 0.000000 19 C 3.548734 4.664349 1.406215 0.000000 20 C 4.788915 5.953189 2.449673 1.397308 0.000000 21 C 5.728641 6.623556 2.833289 2.416074 1.393921 22 C 5.682572 6.208564 2.446604 2.779494 2.411887 23 C 4.687164 4.991220 1.409498 2.402429 2.786092 24 H 5.110334 5.034783 2.172558 3.400623 3.875126 25 H 6.646442 7.019506 3.426775 3.866586 3.397934 26 H 6.715445 7.663933 3.920314 3.403424 2.156648 27 H 5.242209 6.611971 3.428868 2.156819 1.087507 28 H 3.045706 4.436851 2.166428 1.088967 2.139447 29 C 3.530619 2.983552 5.617212 6.078443 7.468930 30 H 4.206551 3.898393 6.506334 6.811173 8.176009 31 H 3.867351 2.844106 6.067842 6.673626 8.065633 32 H 2.488593 2.315984 4.884280 5.214804 6.590087 33 H 5.315763 4.622421 6.362633 7.015702 8.369107 34 H 5.270023 4.947170 5.033725 5.711118 6.931357 21 22 23 24 25 21 C 0.000000 22 C 1.397644 0.000000 23 C 2.420829 1.395241 0.000000 24 H 3.395930 2.138944 1.089412 0.000000 25 H 2.156755 1.087103 2.154124 2.453659 0.000000 26 H 1.087026 2.159692 3.406548 4.289653 2.487205 27 H 2.156136 3.400390 3.873535 4.962577 4.300407 28 H 3.390660 3.868090 3.398990 4.317455 4.955182 29 C 8.346735 8.035067 6.762817 6.817068 8.916826 30 H 9.151680 8.946007 7.718134 7.839009 9.865795 31 H 8.849709 8.421438 7.101879 7.029430 9.240004 32 H 7.529776 7.321268 6.113378 6.295628 8.251500 33 H 9.089154 8.612450 7.304929 7.175457 9.384403 34 H 7.518154 7.028904 5.829089 5.742799 7.753674 26 27 28 29 30 26 H 0.000000 27 H 2.487864 0.000000 28 H 4.286536 2.454996 0.000000 29 C 9.410520 7.987077 5.535231 0.000000 30 H 10.193804 8.587899 6.141781 1.101212 0.000000 31 H 9.925003 8.651958 6.227422 1.096548 1.755931 32 H 8.577084 7.064082 4.616904 1.086898 1.771142 33 H 10.150612 8.977669 6.630606 2.178865 2.490510 34 H 8.528824 7.589107 5.517695 3.482372 4.061395 31 32 33 34 31 H 0.000000 32 H 1.780708 0.000000 33 H 2.545185 3.091631 0.000000 34 H 4.114595 3.832666 2.274062 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1819641 0.3305165 0.3230078 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.7578095546 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.005134 0.025376 0.004396 Rot= 0.999998 -0.000097 -0.000656 0.002091 Ang= -0.25 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.928343110 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.003392039 0.000395912 -0.003275570 2 6 -0.005132089 -0.004279282 0.009025244 3 6 0.005662879 -0.007167776 -0.003151129 4 1 -0.004642399 0.005867349 0.000679894 5 6 0.000531704 0.001003608 -0.000145524 6 1 -0.000225899 0.000214070 -0.000456620 7 1 -0.000193645 -0.001345349 -0.000708076 8 1 0.001052759 0.000411719 -0.000517462 9 14 0.001558589 0.002237296 -0.002881452 10 6 -0.001746556 0.001346265 0.001150258 11 1 0.000032008 -0.000761406 0.001266325 12 1 0.000294262 -0.001261557 -0.000841169 13 1 -0.000694306 -0.000170046 0.000465421 14 6 -0.001509894 -0.004436831 0.000043749 15 1 0.001391194 0.000248335 0.000903042 16 1 0.001148908 0.000156411 -0.000194743 17 1 0.002071344 -0.000046800 -0.000588337 18 6 -0.003628812 0.000948378 0.002073869 19 6 0.002046953 0.000958390 -0.000170762 20 6 -0.000559916 -0.000168399 -0.001812708 21 6 -0.000848084 -0.001718817 0.001388483 22 6 0.001984225 0.001043851 0.000129641 23 6 -0.001305654 0.000319639 -0.000980293 24 1 0.000142847 0.001262118 -0.001075358 25 1 0.000018700 -0.000206474 0.000108054 26 1 -0.000110710 0.000076154 0.000143844 27 1 -0.000252717 0.000083335 0.000085056 28 1 -0.000819968 0.000580872 0.000029001 29 6 0.000218760 -0.000022476 -0.004955870 30 1 -0.000300212 0.001097395 0.001466702 31 1 -0.001099341 0.001379767 0.001584071 32 1 0.000596119 0.002528460 0.001577615 33 1 0.000843040 -0.000397271 0.000456593 34 1 0.000083873 -0.000176839 -0.000821791 ------------------------------------------------------------------- Cartesian Forces: Max 0.009025244 RMS 0.002102865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007794554 RMS 0.001629009 Search for a local minimum. Step number 18 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 8 12 13 14 15 16 18 17 ITU= 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99706. Iteration 1 RMS(Cart)= 0.10447178 RMS(Int)= 0.00612856 Iteration 2 RMS(Cart)= 0.00743651 RMS(Int)= 0.00003950 Iteration 3 RMS(Cart)= 0.00005162 RMS(Int)= 0.00000043 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53126 0.00037 0.00294 0.00000 0.00294 2.53420 R2 2.82592 0.00483 0.01412 0.00000 0.01412 2.84004 R3 2.06317 -0.00037 -0.00174 0.00000 -0.00174 2.06143 R4 2.88712 -0.00294 -0.00719 0.00000 -0.00719 2.87993 R5 2.06316 0.00030 0.00057 0.00000 0.00057 2.06373 R6 2.08002 0.00065 0.00388 0.00000 0.00388 2.08390 R7 2.94870 -0.00013 -0.00606 0.00000 -0.00606 2.94264 R8 3.65975 -0.00010 -0.00839 0.00000 -0.00839 3.65136 R9 2.07342 0.00014 0.00052 0.00000 0.00052 2.07394 R10 2.06748 -0.00108 -0.00150 0.00000 -0.00150 2.06598 R11 2.07541 -0.00108 -0.00163 0.00000 -0.00163 2.07378 R12 3.56469 0.00266 0.01139 0.00000 0.01139 3.57608 R13 3.61308 -0.00507 -0.02649 0.00000 -0.02649 3.58660 R14 3.60043 -0.00199 -0.01034 0.00000 -0.01034 3.59009 R15 2.07016 0.00085 0.00144 0.00000 0.00144 2.07160 R16 2.06967 0.00048 0.00148 0.00000 0.00148 2.07116 R17 2.06933 -0.00009 0.00169 0.00000 0.00169 2.07102 R18 2.07121 0.00068 0.00149 0.00000 0.00149 2.07270 R19 2.06825 0.00077 0.00388 0.00000 0.00388 2.07212 R20 2.07473 -0.00161 -0.00860 0.00000 -0.00860 2.06614 R21 2.65736 0.00098 0.00460 0.00000 0.00460 2.66197 R22 2.66356 -0.00219 -0.00610 0.00000 -0.00610 2.65746 R23 2.64053 -0.00087 -0.00384 0.00000 -0.00384 2.63669 R24 2.05785 0.00024 0.00017 0.00000 0.00017 2.05801 R25 2.63413 0.00158 0.00502 0.00000 0.00502 2.63915 R26 2.05509 -0.00014 -0.00029 0.00000 -0.00029 2.05480 R27 2.64116 -0.00142 -0.00481 0.00000 -0.00481 2.63635 R28 2.05418 0.00003 0.00010 0.00000 0.00010 2.05428 R29 2.63662 0.00089 0.00338 0.00000 0.00338 2.64001 R30 2.05433 0.00019 0.00049 0.00000 0.00049 2.05482 R31 2.05869 -0.00122 -0.00350 0.00000 -0.00350 2.05519 R32 2.08099 -0.00107 -0.00583 0.00000 -0.00583 2.07515 R33 2.07218 0.00144 0.00501 0.00000 0.00501 2.07718 R34 2.05394 0.00288 0.00914 0.00000 0.00914 2.06307 A1 2.26240 -0.00282 -0.01162 0.00000 -0.01162 2.25077 A2 2.03134 0.00045 -0.00207 0.00000 -0.00207 2.02927 A3 1.98669 0.00236 0.01120 0.00000 0.01120 1.99789 A4 2.33081 -0.00779 -0.02417 0.00000 -0.02417 2.30664 A5 1.99445 0.00358 0.00654 0.00000 0.00654 2.00099 A6 1.95362 0.00436 0.01470 0.00000 0.01471 1.96832 A7 1.91168 0.00140 -0.00279 0.00000 -0.00279 1.90889 A8 1.86400 0.00063 0.00827 0.00000 0.00827 1.87226 A9 2.07144 -0.00478 -0.01395 0.00000 -0.01394 2.05749 A10 1.81457 0.00019 -0.00763 0.00000 -0.00763 1.80694 A11 1.94393 -0.00198 -0.01774 0.00000 -0.01774 1.92619 A12 1.83697 0.00551 0.03724 0.00000 0.03724 1.87421 A13 1.93260 -0.00128 -0.00684 0.00000 -0.00684 1.92575 A14 1.94750 0.00162 0.00739 0.00000 0.00739 1.95489 A15 1.94225 0.00075 0.00581 0.00000 0.00581 1.94806 A16 1.88358 -0.00029 -0.00143 0.00000 -0.00143 1.88215 A17 1.87064 -0.00005 -0.00154 0.00000 -0.00154 1.86910 A18 1.88429 -0.00084 -0.00389 0.00000 -0.00389 1.88039 A19 1.88016 0.00064 0.01443 0.00000 0.01443 1.89459 A20 2.05076 -0.00245 -0.02179 0.00000 -0.02179 2.02897 A21 1.84652 0.00292 0.02779 0.00000 0.02779 1.87432 A22 1.88389 0.00123 0.01873 0.00000 0.01873 1.90262 A23 1.92118 -0.00062 0.00036 0.00000 0.00036 1.92154 A24 1.87963 -0.00172 -0.03969 0.00000 -0.03969 1.83993 A25 1.93483 0.00093 0.01043 0.00000 0.01043 1.94526 A26 1.91570 0.00010 0.00221 0.00000 0.00221 1.91791 A27 1.96399 0.00064 -0.00257 0.00000 -0.00257 1.96142 A28 1.86826 0.00024 0.01404 0.00000 0.01405 1.88231 A29 1.89097 -0.00114 -0.00987 0.00000 -0.00987 1.88110 A30 1.88696 -0.00085 -0.01433 0.00000 -0.01433 1.87263 A31 1.89988 -0.00082 -0.01083 0.00000 -0.01083 1.88905 A32 1.99197 -0.00121 -0.02681 0.00000 -0.02681 1.96516 A33 1.94531 -0.00002 0.02516 0.00000 0.02516 1.97047 A34 1.87742 0.00043 -0.00713 0.00000 -0.00713 1.87030 A35 1.85899 0.00139 0.02156 0.00000 0.02156 1.88055 A36 1.88454 0.00043 -0.00053 0.00000 -0.00053 1.88401 A37 2.10304 0.00019 -0.00168 0.00000 -0.00168 2.10136 A38 2.13526 -0.00066 0.00085 0.00000 0.00085 2.13611 A39 2.04426 0.00047 0.00134 0.00000 0.00134 2.04560 A40 2.12585 -0.00063 -0.00283 0.00000 -0.00283 2.12302 A41 2.09394 -0.00008 -0.00235 0.00000 -0.00235 2.09159 A42 2.06329 0.00071 0.00528 0.00000 0.00528 2.06857 A43 2.09267 0.00010 0.00107 0.00000 0.00107 2.09375 A44 2.09331 -0.00010 0.00043 0.00000 0.00043 2.09374 A45 2.09719 0.00000 -0.00150 0.00000 -0.00150 2.09569 A46 2.08629 -0.00002 0.00074 0.00000 0.00074 2.08703 A47 2.09869 0.00010 -0.00109 0.00000 -0.00109 2.09760 A48 2.09818 -0.00008 0.00037 0.00000 0.00037 2.09856 A49 2.09744 -0.00028 -0.00203 0.00000 -0.00203 2.09541 A50 2.09326 0.00020 0.00207 0.00000 0.00207 2.09533 A51 2.09249 0.00008 -0.00004 0.00000 -0.00004 2.09245 A52 2.11980 0.00037 0.00175 0.00000 0.00175 2.12155 A53 2.09853 -0.00127 -0.00825 0.00000 -0.00825 2.09028 A54 2.06485 0.00090 0.00650 0.00000 0.00650 2.07136 A55 1.90672 0.00205 0.01238 0.00000 0.01238 1.91910 A56 1.93868 0.00113 0.01530 0.00000 0.01530 1.95398 A57 1.96914 0.00031 -0.00477 0.00000 -0.00477 1.96437 A58 1.85114 -0.00059 0.00458 0.00000 0.00458 1.85572 A59 1.88636 -0.00128 -0.00653 0.00000 -0.00653 1.87983 A60 1.90734 -0.00171 -0.02120 0.00000 -0.02120 1.88614 D1 0.14875 -0.00065 0.06123 0.00000 0.06123 0.20998 D2 -3.10285 0.00168 0.03051 0.00000 0.03051 -3.07234 D3 -3.07845 -0.00079 0.02977 0.00000 0.02977 -3.04867 D4 -0.04686 0.00154 -0.00095 0.00000 -0.00095 -0.04781 D5 2.08162 -0.00025 0.14236 0.00000 0.14236 2.22398 D6 -2.16551 0.00092 0.16503 0.00000 0.16503 -2.00048 D7 -0.01692 -0.00025 0.14520 0.00000 0.14520 0.12828 D8 -0.97614 -0.00005 0.17386 0.00000 0.17386 -0.80228 D9 1.05991 0.00113 0.19652 0.00000 0.19652 1.25644 D10 -3.07468 -0.00004 0.17670 0.00000 0.17670 -2.89798 D11 -1.30899 0.00543 0.00000 0.00000 0.00000 -1.30899 D12 3.01941 0.00424 0.00601 0.00000 0.00601 3.02542 D13 0.94980 -0.00040 -0.04031 0.00000 -0.04031 0.90949 D14 1.94070 0.00315 0.03061 0.00000 0.03061 1.97131 D15 -0.01408 0.00196 0.03662 0.00000 0.03662 0.02254 D16 -2.08369 -0.00268 -0.00970 0.00000 -0.00970 -2.09339 D17 0.94206 0.00123 -0.00241 0.00000 -0.00241 0.93965 D18 3.04054 0.00108 -0.00396 0.00000 -0.00396 3.03659 D19 -1.13665 0.00164 0.00026 0.00000 0.00026 -1.13639 D20 -1.07873 -0.00070 0.00076 0.00000 0.00076 -1.07796 D21 1.01976 -0.00085 -0.00079 0.00000 -0.00079 1.01898 D22 3.12575 -0.00029 0.00343 0.00000 0.00343 3.12918 D23 -3.12433 -0.00087 0.00840 0.00000 0.00840 -3.11593 D24 -1.02584 -0.00103 0.00685 0.00000 0.00685 -1.01899 D25 1.08015 -0.00047 0.01107 0.00000 0.01107 1.09122 D26 0.85722 0.00235 0.00029 0.00000 0.00029 0.85752 D27 -1.27327 0.00191 -0.02076 0.00000 -0.02076 -1.29403 D28 2.91159 0.00344 0.02298 0.00000 0.02298 2.93457 D29 3.10116 -0.00206 -0.03349 0.00000 -0.03349 3.06767 D30 0.97067 -0.00250 -0.05454 0.00000 -0.05454 0.91613 D31 -1.12765 -0.00097 -0.01081 0.00000 -0.01081 -1.13846 D32 -1.22640 0.00020 -0.03101 0.00000 -0.03101 -1.25741 D33 2.92629 -0.00024 -0.05206 0.00000 -0.05206 2.87423 D34 0.82797 0.00128 -0.00833 0.00000 -0.00833 0.81964 D35 3.04441 0.00149 0.08278 0.00000 0.08278 3.12719 D36 -1.17850 0.00242 0.10812 0.00000 0.10812 -1.07038 D37 0.92364 0.00184 0.08983 0.00000 0.08983 1.01347 D38 -1.00812 -0.00031 0.07786 0.00000 0.07786 -0.93026 D39 1.05216 0.00062 0.10320 0.00000 0.10320 1.15536 D40 -3.12889 0.00004 0.08491 0.00000 0.08491 -3.04398 D41 1.03894 -0.00200 0.04116 0.00000 0.04116 1.08010 D42 3.09921 -0.00108 0.06650 0.00000 0.06650 -3.11747 D43 -1.08183 -0.00166 0.04821 0.00000 0.04821 -1.03362 D44 -2.88157 0.00033 0.00031 0.00000 0.00031 -2.88126 D45 -0.78430 -0.00050 -0.03281 0.00000 -0.03281 -0.81711 D46 1.35627 -0.00085 -0.03444 0.00000 -0.03444 1.32184 D47 1.27304 0.00019 -0.01848 0.00000 -0.01848 1.25456 D48 -2.91288 -0.00063 -0.05160 0.00000 -0.05160 -2.96448 D49 -0.77230 -0.00099 -0.05323 0.00000 -0.05323 -0.82553 D50 -0.80069 0.00120 -0.00714 0.00000 -0.00714 -0.80783 D51 1.29658 0.00037 -0.04026 0.00000 -0.04027 1.25631 D52 -2.84604 0.00002 -0.04189 0.00000 -0.04189 -2.88792 D53 1.12365 -0.00139 0.08092 0.00000 0.08093 1.20458 D54 -2.05672 -0.00131 0.10342 0.00000 0.10342 -1.95330 D55 -3.13283 0.00065 0.11387 0.00000 0.11387 -3.01896 D56 -0.03002 0.00073 0.13636 0.00000 0.13636 0.10635 D57 -1.08313 0.00079 0.11382 0.00000 0.11382 -0.96932 D58 2.01969 0.00087 0.13631 0.00000 0.13631 2.15599 D59 3.09968 0.00037 0.03012 0.00000 0.03012 3.12981 D60 -0.05753 0.00062 0.04804 0.00000 0.04804 -0.00949 D61 -0.00510 0.00031 0.00877 0.00000 0.00877 0.00367 D62 3.12087 0.00057 0.02669 0.00000 0.02669 -3.13562 D63 -3.09379 -0.00048 -0.03244 0.00000 -0.03244 -3.12624 D64 0.04817 -0.00034 -0.03491 0.00000 -0.03491 0.01326 D65 0.01026 -0.00041 -0.01069 0.00000 -0.01069 -0.00044 D66 -3.13097 -0.00026 -0.01316 0.00000 -0.01316 3.13906 D67 -0.00372 -0.00005 -0.00041 0.00000 -0.00041 -0.00412 D68 3.13331 0.00012 0.00734 0.00000 0.00734 3.14064 D69 -3.12995 -0.00029 -0.01803 0.00000 -0.01803 3.13520 D70 0.00707 -0.00012 -0.01029 0.00000 -0.01029 -0.00321 D71 0.00759 -0.00014 -0.00636 0.00000 -0.00636 0.00123 D72 -3.14130 0.00009 0.00210 0.00000 0.00210 -3.13920 D73 -3.12943 -0.00031 -0.01412 0.00000 -0.01412 3.13964 D74 0.00487 -0.00008 -0.00566 0.00000 -0.00566 -0.00079 D75 -0.00252 0.00005 0.00446 0.00000 0.00446 0.00194 D76 3.13733 0.00011 0.00599 0.00000 0.00599 -3.13986 D77 -3.13682 -0.00018 -0.00399 0.00000 -0.00399 -3.14081 D78 0.00303 -0.00012 -0.00247 0.00000 -0.00247 0.00056 D79 -0.00663 0.00024 0.00429 0.00000 0.00429 -0.00235 D80 3.13460 0.00010 0.00672 0.00000 0.00672 3.14132 D81 3.13670 0.00017 0.00276 0.00000 0.00276 3.13946 D82 -0.00525 0.00003 0.00520 0.00000 0.00520 -0.00006 Item Value Threshold Converged? Maximum Force 0.007862 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.514034 0.001800 NO RMS Displacement 0.105300 0.001200 NO Predicted change in Energy=-7.138826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056496 0.128175 -0.012064 2 6 0 1.127856 -0.334298 0.648772 3 6 0 2.032766 0.297531 1.699713 4 1 0 2.703870 1.025710 1.214493 5 6 0 3.002186 -0.812408 2.202775 6 1 0 3.523803 -1.275884 1.355677 7 1 0 3.758493 -0.416923 2.886025 8 1 0 2.463787 -1.612314 2.726756 9 14 0 1.199003 1.084224 3.255157 10 6 0 -0.036104 -0.158774 3.969699 11 1 0 -0.528117 0.235242 4.866597 12 1 0 -0.813676 -0.379307 3.229441 13 1 0 0.437241 -1.110041 4.238244 14 6 0 0.319952 2.744800 2.986920 15 1 0 0.134394 3.197412 3.968620 16 1 0 0.926963 3.454924 2.412795 17 1 0 -0.643588 2.639281 2.481078 18 6 0 2.573348 1.438395 4.518073 19 6 0 3.527656 2.444338 4.269731 20 6 0 4.539421 2.735505 5.185341 21 6 0 4.620070 2.025120 6.385038 22 6 0 3.685575 1.025801 6.657762 23 6 0 2.678268 0.738610 5.733344 24 1 0 1.961789 -0.044999 5.968729 25 1 0 3.740150 0.468987 7.590146 26 1 0 5.405542 2.250524 7.101951 27 1 0 5.262450 3.517274 4.965330 28 1 0 3.483197 3.016884 3.344391 29 6 0 -0.464430 1.535107 -0.100565 30 1 0 -0.598099 1.819787 -1.152690 31 1 0 -1.449821 1.639179 0.375257 32 1 0 0.210719 2.261063 0.356643 33 1 0 -0.458953 -0.585854 -0.655844 34 1 0 1.332381 -1.396425 0.498126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341042 0.000000 3 C 2.620019 1.523991 0.000000 4 H 3.052638 2.157193 1.102752 0.000000 5 C 3.803589 2.481255 1.557180 2.108167 0.000000 6 H 3.983003 2.669619 2.194809 2.447357 1.097483 7 H 4.732951 3.454328 2.212671 2.446924 1.093270 8 H 4.040481 2.781377 2.210906 3.050205 1.097397 9 Si 3.590833 2.968250 1.932214 2.536209 2.820671 10 C 3.993163 3.523375 3.105040 4.062218 3.574977 11 H 4.914729 4.566910 4.073224 4.940490 4.544948 12 H 3.394420 3.229772 3.301577 4.290363 3.975226 13 H 4.443339 3.736715 3.312265 4.340750 3.287957 14 C 3.988739 3.949745 3.252654 3.432176 4.523604 15 H 5.027139 4.947861 4.142591 4.347840 5.236515 16 H 4.207720 4.184535 3.420587 3.239507 4.749819 17 H 3.607149 3.916316 3.641043 3.925981 5.028248 18 C 5.345405 4.494817 3.088196 3.331814 3.257395 19 C 5.978906 5.156666 3.667215 3.467795 3.892919 20 C 7.342193 6.453134 4.937271 4.696837 4.883286 21 C 8.083781 7.118087 5.624142 5.604032 5.306641 22 C 7.646078 6.670814 5.276780 5.531086 4.867540 23 C 6.344763 5.422894 4.108698 4.528034 3.869818 24 H 6.279332 5.392688 4.283324 4.929488 3.981677 25 H 8.454529 7.460029 6.135289 6.483268 5.586621 26 H 9.150183 8.162317 6.661379 6.592523 6.257763 27 H 7.960050 7.110707 5.609087 5.179093 5.611297 28 H 5.599348 4.903510 3.493364 3.018044 4.024690 29 C 1.502882 2.567402 3.317918 3.467994 4.778454 30 H 2.142680 3.296099 4.168323 4.139700 5.581187 31 H 2.168442 3.257888 3.960128 4.281800 5.400968 32 H 2.170010 2.768100 2.996523 2.911667 4.543865 33 H 1.090861 2.069605 3.540859 4.012324 4.494720 34 H 2.052457 1.092080 2.191766 2.874178 2.456654 6 7 8 9 10 6 H 0.000000 7 H 1.770553 0.000000 8 H 1.765411 1.769348 0.000000 9 Si 3.818747 2.990098 3.024930 0.000000 10 C 4.555654 3.954739 3.147561 1.892381 0.000000 11 H 5.570288 4.766866 4.116293 2.510070 1.096244 12 H 4.809217 4.585202 3.537621 2.488667 1.096009 13 H 4.226531 3.652345 2.577550 2.522210 1.095938 14 C 5.393655 4.672284 4.862937 1.897945 3.085997 15 H 6.190795 5.231589 5.486507 2.471434 3.360514 16 H 5.499238 4.820032 5.304460 2.530573 4.050958 17 H 5.827709 5.374261 5.271831 2.532300 3.227095 18 C 4.274508 2.740503 3.539442 1.899795 3.108199 19 C 4.725651 3.186651 4.468671 2.881301 4.423414 20 C 5.638178 3.979259 5.408921 4.196514 5.548880 21 C 6.114973 4.353043 5.591378 4.731294 5.681831 22 C 5.782389 4.038907 4.889297 4.214757 4.741286 23 C 4.892553 3.257202 3.822619 2.906731 3.359100 24 H 5.023466 3.587413 3.635776 3.036521 2.828541 25 H 6.477653 4.786850 5.441827 5.062418 5.268948 26 H 6.999725 5.253768 6.535883 5.818337 6.725119 27 H 6.247147 4.697159 6.257508 5.035477 6.525281 28 H 4.731224 3.475186 4.780183 2.993439 4.781349 29 C 5.091985 5.528401 5.145334 3.772423 4.429419 30 H 5.732815 6.347755 6.017023 4.816611 5.519911 31 H 5.847713 6.136615 5.605183 3.951970 4.260428 32 H 4.948191 5.114301 5.069201 3.280707 4.355538 33 H 4.514943 5.510011 4.586722 4.564417 4.664424 34 H 2.356322 3.542245 2.508681 3.711149 3.931457 11 12 13 14 15 11 H 0.000000 12 H 1.771862 0.000000 13 H 1.771025 1.765347 0.000000 14 C 3.248121 3.332263 4.054550 0.000000 15 H 3.165397 3.773346 4.326496 1.096825 0.000000 16 H 4.301715 4.289296 4.940749 1.096520 1.764956 17 H 3.388723 3.114619 4.279397 1.093353 1.769053 18 C 3.344867 4.054201 3.337032 3.021410 3.056883 19 C 4.656785 5.282266 4.710124 3.467743 3.488841 20 C 5.659758 6.494863 5.702026 4.757842 4.593260 21 C 5.658017 6.727901 5.651019 5.527763 5.228253 22 C 4.646338 5.828462 4.579035 5.268534 4.955629 23 C 3.359395 4.439926 3.267267 4.138756 3.953638 24 H 2.737310 3.913907 2.540303 4.401113 4.225285 25 H 5.068576 6.361815 4.963646 6.169828 5.793206 26 H 6.653306 7.784023 6.646670 6.560565 6.204785 27 H 6.656737 7.424013 6.724830 5.379508 5.233804 28 H 5.113246 5.478179 5.206566 3.194985 3.411266 29 C 5.134823 3.856928 5.160919 3.407518 4.436228 30 H 6.224749 4.907704 6.222379 4.339912 5.353710 31 H 4.795071 3.553214 5.103125 3.342944 4.224935 32 H 4.998951 4.034093 5.146113 2.676618 3.732150 33 H 5.583577 3.906908 5.003003 4.996967 6.004234 34 H 5.020690 3.619416 3.856394 4.936482 5.880718 16 17 18 19 20 16 H 0.000000 17 H 1.771035 0.000000 18 C 3.348010 3.992513 0.000000 19 C 3.351582 4.542748 1.408651 0.000000 20 C 4.610253 5.846870 2.448098 1.395274 0.000000 21 C 5.609108 6.582112 2.831762 2.417362 1.396576 22 C 5.615187 6.228134 2.446538 2.782064 2.412501 23 C 4.633732 5.022401 1.406268 2.402734 2.784203 24 H 5.095585 5.114397 2.163068 3.396370 3.871574 25 H 6.605665 7.073183 3.426195 3.869409 3.399857 26 H 6.595183 7.622045 3.918839 3.403747 2.158417 27 H 5.031478 6.467122 3.428272 2.155124 1.087354 28 H 2.755736 4.232995 2.167252 1.089055 2.141001 29 C 3.455235 2.813571 5.528948 5.988567 7.377011 30 H 4.208583 3.725307 6.508540 6.842117 8.209951 31 H 3.619059 2.466717 5.778332 6.371066 7.759501 32 H 2.483156 2.320800 4.855543 5.133021 6.502236 33 H 5.259770 4.502873 6.329443 7.023987 8.374641 34 H 5.231243 4.911566 5.073084 5.813406 7.023385 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418761 1.397031 0.000000 24 H 3.394872 2.143086 1.087562 0.000000 25 H 2.155944 1.087365 2.155924 2.460842 0.000000 26 H 1.087077 2.157669 3.405436 4.291043 2.487115 27 H 2.157487 3.399750 3.871539 4.958927 4.301060 28 H 3.394350 3.870891 3.397873 4.310099 4.958250 29 C 8.255622 7.947132 6.674238 6.724552 8.829618 30 H 9.169995 8.943346 7.702012 7.793912 9.853033 31 H 8.550438 8.137468 6.823579 6.764796 8.964361 32 H 7.472589 7.300999 6.108647 6.315035 8.245725 33 H 9.065742 8.559403 7.240033 7.073718 9.313512 34 H 7.561190 7.024657 5.811823 5.670097 7.718411 26 27 28 29 30 26 H 0.000000 27 H 2.488027 0.000000 28 H 4.289752 2.458369 0.000000 29 C 9.319046 7.898698 5.444919 0.000000 30 H 10.216083 8.640467 6.189811 1.098124 0.000000 31 H 9.623832 8.345693 5.920176 1.099197 1.758600 32 H 8.513839 6.952556 4.495220 1.091732 1.768333 33 H 10.130189 9.009312 6.672491 2.192450 2.460350 34 H 8.573294 7.716592 5.674903 3.490106 4.098289 31 32 33 34 31 H 0.000000 32 H 1.773268 0.000000 33 H 2.644950 3.094920 0.000000 34 H 4.119544 3.828233 2.279814 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777068 0.3343798 0.3252666 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.4855973626 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000010 0.000080 0.000009 Rot= 1.000000 -0.000001 -0.000002 0.000006 Ang= 0.00 deg. B after Tr= 0.005235 -0.025275 -0.004375 Rot= 0.999998 0.000096 0.000654 -0.002084 Ang= 0.25 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) = -796.929819617 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 0.004838575 0.002813884 -0.005890869 2 6 -0.008917357 -0.003128969 0.009600461 3 6 0.009264208 -0.005269945 -0.004934141 4 1 -0.005225490 0.005568708 0.001157876 5 6 0.000041510 -0.000037924 -0.000007642 6 1 0.000007532 0.000013564 -0.000001351 7 1 -0.000004806 0.000003514 0.000020619 8 1 0.000018704 0.000026768 -0.000046321 9 14 0.000058665 0.000062218 0.000001774 10 6 -0.000044124 -0.000013301 -0.000022866 11 1 -0.000004104 0.000014017 -0.000011404 12 1 -0.000010107 -0.000005191 0.000039415 13 1 0.000008089 0.000017779 0.000030404 14 6 0.000049566 -0.000035925 -0.000032663 15 1 -0.000044071 0.000005438 -0.000023310 16 1 -0.000022593 -0.000008350 0.000014549 17 1 -0.000056323 0.000013549 -0.000038761 18 6 0.000019042 -0.000023769 -0.000005468 19 6 -0.000029984 -0.000019749 -0.000004856 20 6 0.000002412 0.000006300 0.000026301 21 6 0.000006456 0.000021830 -0.000013752 22 6 -0.000021038 -0.000012792 0.000001331 23 6 0.000024428 -0.000002966 0.000017108 24 1 0.000006540 -0.000038339 0.000018750 25 1 -0.000007473 -0.000004253 0.000000958 26 1 -0.000003315 -0.000011863 0.000006398 27 1 0.000000774 -0.000007296 0.000004608 28 1 0.000031508 -0.000014559 -0.000014473 29 6 0.000000595 0.000009271 0.000103618 30 1 0.000007469 0.000012941 -0.000002199 31 1 -0.000007393 0.000029369 -0.000028292 32 1 0.000011384 0.000011214 0.000022517 33 1 -0.000003147 0.000007661 -0.000008089 34 1 0.000003869 -0.000002834 0.000019772 ------------------------------------------------------------------- Cartesian Forces: Max 0.009600461 RMS 0.002089112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957312 RMS 0.000719328 Search for a local minimum. Step number 19 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 8 12 13 14 15 16 18 19 17 ITU= 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00105 0.00136 0.00213 0.00258 Eigenvalues --- 0.00430 0.01063 0.01341 0.01786 0.02005 Eigenvalues --- 0.02062 0.02140 0.02174 0.02288 0.02359 Eigenvalues --- 0.02400 0.02435 0.02528 0.02895 0.03181 Eigenvalues --- 0.03495 0.03675 0.04251 0.04386 0.04608 Eigenvalues --- 0.04917 0.05158 0.05331 0.05399 0.05540 Eigenvalues --- 0.06808 0.06917 0.08759 0.09343 0.11846 Eigenvalues --- 0.12111 0.12681 0.13154 0.13425 0.13538 Eigenvalues --- 0.13949 0.14111 0.14415 0.14468 0.14980 Eigenvalues --- 0.15298 0.15675 0.15949 0.15960 0.16043 Eigenvalues --- 0.16088 0.16291 0.16382 0.16747 0.17043 Eigenvalues --- 0.17189 0.18649 0.19599 0.19928 0.20322 Eigenvalues --- 0.21655 0.21841 0.22050 0.23424 0.27558 Eigenvalues --- 0.31024 0.32602 0.33554 0.33684 0.33799 Eigenvalues --- 0.33853 0.33957 0.34030 0.34098 0.34251 Eigenvalues --- 0.34272 0.34477 0.34572 0.34725 0.34800 Eigenvalues --- 0.34913 0.35121 0.35132 0.35150 0.35162 Eigenvalues --- 0.35250 0.35308 0.35708 0.41517 0.41837 Eigenvalues --- 0.45525 0.45787 0.46726 0.52467 0.60686 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.64009841D-05 EMin= 2.30160732D-05 Quartic linear search produced a step of -0.91809. Iteration 1 RMS(Cart)= 0.19949864 RMS(Int)= 0.00534288 Iteration 2 RMS(Cart)= 0.01161629 RMS(Int)= 0.00003863 Iteration 3 RMS(Cart)= 0.00003212 RMS(Int)= 0.00003502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003502 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 -0.00002 0.00001 0.00072 0.00073 2.53493 R2 2.84004 0.00004 0.00004 -0.00117 -0.00113 2.83890 R3 2.06143 0.00000 0.00000 0.00031 0.00030 2.06173 R4 2.87993 -0.00010 -0.00002 -0.00079 -0.00081 2.87911 R5 2.06373 0.00000 0.00000 0.00022 0.00022 2.06395 R6 2.08390 -0.00001 0.00001 -0.00032 -0.00031 2.08359 R7 2.94264 0.00003 -0.00002 0.00412 0.00410 2.94674 R8 3.65136 -0.00002 -0.00002 -0.00661 -0.00664 3.64472 R9 2.07394 0.00000 0.00000 -0.00027 -0.00026 2.07368 R10 2.06598 0.00001 0.00000 0.00095 0.00095 2.06693 R11 2.07378 -0.00005 0.00000 -0.00085 -0.00085 2.07293 R12 3.57608 0.00004 0.00003 -0.00037 -0.00034 3.57574 R13 3.58660 0.00002 -0.00007 -0.00299 -0.00306 3.58353 R14 3.59009 0.00003 -0.00003 -0.00039 -0.00042 3.58968 R15 2.07160 0.00000 0.00000 -0.00009 -0.00008 2.07152 R16 2.07116 -0.00002 0.00000 0.00063 0.00063 2.07179 R17 2.07102 0.00000 0.00000 -0.00082 -0.00081 2.07021 R18 2.07270 -0.00001 0.00000 0.00048 0.00049 2.07319 R19 2.07212 -0.00003 0.00001 -0.00082 -0.00081 2.07131 R20 2.06614 0.00007 -0.00002 0.00046 0.00043 2.06657 R21 2.66197 0.00000 0.00001 0.00042 0.00043 2.66240 R22 2.65746 0.00005 -0.00002 0.00053 0.00051 2.65798 R23 2.63669 0.00002 -0.00001 -0.00019 -0.00020 2.63649 R24 2.05801 0.00001 0.00000 0.00064 0.00064 2.05866 R25 2.63915 -0.00001 0.00001 -0.00014 -0.00013 2.63901 R26 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R27 2.63635 0.00001 -0.00001 0.00007 0.00005 2.63640 R28 2.05428 0.00000 0.00000 -0.00004 -0.00004 2.05424 R29 2.64001 -0.00001 0.00001 0.00026 0.00027 2.64027 R30 2.05482 0.00000 0.00000 -0.00004 -0.00004 2.05478 R31 2.05519 0.00002 -0.00001 0.00049 0.00048 2.05568 R32 2.07515 0.00000 -0.00002 0.00093 0.00091 2.07607 R33 2.07718 0.00000 0.00001 -0.00098 -0.00097 2.07622 R34 2.06307 0.00002 0.00002 -0.00091 -0.00089 2.06219 A1 2.25077 -0.00017 -0.00003 0.00258 0.00250 2.25327 A2 2.02927 0.00009 -0.00001 -0.00147 -0.00153 2.02774 A3 1.99789 0.00008 0.00003 -0.00290 -0.00292 1.99497 A4 2.30664 -0.00016 -0.00007 0.00458 0.00448 2.31112 A5 2.00099 0.00044 0.00002 -0.00292 -0.00294 1.99805 A6 1.96832 0.00003 0.00004 -0.00332 -0.00331 1.96502 A7 1.90889 0.00013 -0.00001 0.00375 0.00356 1.91245 A8 1.87226 0.00088 0.00002 -0.00401 -0.00390 1.86837 A9 2.05749 -0.00070 -0.00004 0.01284 0.01265 2.07015 A10 1.80694 0.00202 -0.00002 -0.00908 -0.00905 1.79790 A11 1.92619 -0.00176 -0.00005 0.01032 0.01006 1.93625 A12 1.87421 -0.00009 0.00010 -0.01786 -0.01770 1.85651 A13 1.92575 0.00000 -0.00002 0.00032 0.00030 1.92605 A14 1.95489 0.00000 0.00002 0.00083 0.00085 1.95574 A15 1.94806 0.00000 0.00002 -0.00257 -0.00255 1.94551 A16 1.88215 0.00000 0.00000 -0.00152 -0.00153 1.88063 A17 1.86910 0.00000 0.00000 -0.00007 -0.00008 1.86902 A18 1.88039 0.00000 -0.00001 0.00305 0.00304 1.88343 A19 1.89459 0.00013 0.00004 -0.00405 -0.00395 1.89064 A20 2.02897 -0.00012 -0.00006 0.02204 0.02199 2.05096 A21 1.87432 -0.00001 0.00007 -0.01499 -0.01492 1.85939 A22 1.90262 -0.00004 0.00005 -0.01290 -0.01284 1.88978 A23 1.92154 -0.00007 0.00000 0.00892 0.00888 1.93042 A24 1.83993 0.00012 -0.00011 0.00136 0.00133 1.84127 A25 1.94526 -0.00003 0.00003 -0.00180 -0.00178 1.94348 A26 1.91791 0.00006 0.00001 -0.00170 -0.00170 1.91621 A27 1.96142 -0.00001 -0.00001 0.00338 0.00337 1.96479 A28 1.88231 -0.00002 0.00004 -0.00493 -0.00490 1.87741 A29 1.88110 0.00000 -0.00003 0.00070 0.00067 1.88177 A30 1.87263 0.00000 -0.00004 0.00427 0.00422 1.87685 A31 1.88905 0.00005 -0.00003 -0.00843 -0.00845 1.88060 A32 1.96516 0.00001 -0.00007 0.00270 0.00261 1.96778 A33 1.97047 0.00001 0.00007 0.00494 0.00500 1.97546 A34 1.87030 -0.00001 -0.00002 -0.00195 -0.00198 1.86832 A35 1.88055 -0.00003 0.00006 -0.00089 -0.00082 1.87973 A36 1.88401 -0.00002 0.00000 0.00311 0.00308 1.88709 A37 2.10136 -0.00002 0.00000 -0.00651 -0.00653 2.09483 A38 2.13611 0.00003 0.00000 0.00659 0.00657 2.14268 A39 2.04560 -0.00001 0.00000 -0.00023 -0.00024 2.04536 A40 2.12302 0.00000 -0.00001 0.00062 0.00061 2.12363 A41 2.09159 0.00001 -0.00001 0.00059 0.00058 2.09217 A42 2.06857 -0.00001 0.00001 -0.00120 -0.00119 2.06738 A43 2.09375 0.00000 0.00000 -0.00033 -0.00032 2.09343 A44 2.09374 0.00000 0.00000 0.00026 0.00026 2.09400 A45 2.09569 0.00000 0.00000 0.00007 0.00007 2.09576 A46 2.08703 0.00000 0.00000 -0.00006 -0.00006 2.08696 A47 2.09760 0.00001 0.00000 0.00015 0.00015 2.09775 A48 2.09856 -0.00001 0.00000 -0.00009 -0.00009 2.09847 A49 2.09541 0.00001 -0.00001 0.00063 0.00062 2.09603 A50 2.09533 0.00000 0.00001 -0.00019 -0.00018 2.09515 A51 2.09245 -0.00001 0.00000 -0.00044 -0.00044 2.09201 A52 2.12155 0.00000 0.00000 -0.00061 -0.00061 2.12094 A53 2.09028 0.00003 -0.00002 0.00177 0.00175 2.09202 A54 2.07136 -0.00003 0.00002 -0.00116 -0.00114 2.07022 A55 1.91910 0.00000 0.00003 -0.00424 -0.00421 1.91489 A56 1.95398 0.00005 0.00004 0.00085 0.00089 1.95487 A57 1.96437 -0.00002 -0.00001 0.00157 0.00156 1.96592 A58 1.85572 -0.00002 0.00001 -0.00166 -0.00165 1.85407 A59 1.87983 0.00000 -0.00002 0.00125 0.00123 1.88107 A60 1.88614 -0.00001 -0.00006 0.00214 0.00208 1.88822 D1 0.20998 -0.00156 0.00016 0.02698 0.02715 0.23713 D2 -3.07234 0.00147 0.00008 0.01054 0.01063 -3.06171 D3 -3.04867 -0.00155 0.00008 0.00682 0.00690 -3.04177 D4 -0.04781 0.00148 0.00000 -0.00961 -0.00962 -0.05743 D5 2.22398 -0.00001 0.00038 -0.05532 -0.05494 2.16905 D6 -2.00048 -0.00001 0.00045 -0.05961 -0.05916 -2.05964 D7 0.12828 0.00000 0.00039 -0.05502 -0.05462 0.07366 D8 -0.80228 -0.00002 0.00047 -0.03554 -0.03507 -0.83735 D9 1.25644 -0.00002 0.00053 -0.03982 -0.03929 1.21715 D10 -2.89798 -0.00001 0.00048 -0.03523 -0.03476 -2.93274 D11 -1.30899 0.00596 0.00000 0.00000 0.00000 -1.30899 D12 3.02542 0.00311 0.00002 0.01078 0.01077 3.03620 D13 0.90949 0.00300 -0.00011 0.02884 0.02875 0.93824 D14 1.97131 0.00295 0.00008 0.01619 0.01627 1.98758 D15 0.02254 0.00010 0.00010 0.02697 0.02705 0.04959 D16 -2.09339 -0.00001 -0.00003 0.04503 0.04502 -2.04837 D17 0.93965 0.00061 -0.00001 0.03803 0.03799 0.97764 D18 3.03659 0.00061 -0.00001 0.03688 0.03683 3.07342 D19 -1.13639 0.00062 0.00000 0.03956 0.03953 -1.09686 D20 -1.07796 -0.00083 0.00000 0.03966 0.03970 -1.03826 D21 1.01898 -0.00083 0.00000 0.03850 0.03854 1.05751 D22 3.12918 -0.00083 0.00001 0.04119 0.04124 -3.11277 D23 -3.11593 0.00025 0.00002 0.03990 0.03991 -3.07602 D24 -1.01899 0.00025 0.00002 0.03874 0.03875 -0.98024 D25 1.09122 0.00025 0.00003 0.04143 0.04145 1.13267 D26 0.85752 0.00090 0.00000 0.15814 0.15805 1.01556 D27 -1.29403 0.00095 -0.00006 0.16259 0.16243 -1.13160 D28 2.93457 0.00088 0.00006 0.15817 0.15821 3.09278 D29 3.06767 -0.00117 -0.00009 0.18410 0.18406 -3.03145 D30 0.91613 -0.00112 -0.00015 0.18855 0.18844 1.10457 D31 -1.13846 -0.00118 -0.00003 0.18413 0.18423 -0.95424 D32 -1.25741 0.00030 -0.00008 0.16905 0.16895 -1.08846 D33 2.87423 0.00034 -0.00014 0.17351 0.17333 3.04756 D34 0.81964 0.00028 -0.00002 0.16908 0.16911 0.98875 D35 3.12719 0.00004 0.00022 0.05978 0.05997 -3.09602 D36 -1.07038 0.00004 0.00029 0.05136 0.05163 -1.01875 D37 1.01347 0.00007 0.00024 0.05778 0.05800 1.07147 D38 -0.93026 -0.00006 0.00021 0.07591 0.07613 -0.85413 D39 1.15536 -0.00006 0.00028 0.06749 0.06779 1.22314 D40 -3.04398 -0.00003 0.00023 0.07391 0.07415 -2.96982 D41 1.08010 0.00002 0.00011 0.07517 0.07529 1.15539 D42 -3.11747 0.00001 0.00018 0.06675 0.06695 -3.05053 D43 -1.03362 0.00004 0.00013 0.07317 0.07331 -0.96031 D44 -2.88126 0.00000 0.00000 -0.10988 -0.10994 -2.99119 D45 -0.81711 0.00002 -0.00009 -0.11615 -0.11630 -0.93341 D46 1.32184 0.00000 -0.00009 -0.10617 -0.10631 1.21553 D47 1.25456 -0.00005 -0.00005 -0.11013 -0.11017 1.14439 D48 -2.96448 -0.00003 -0.00014 -0.11640 -0.11653 -3.08101 D49 -0.82553 -0.00004 -0.00014 -0.10642 -0.10654 -0.93207 D50 -0.80783 -0.00001 -0.00002 -0.11487 -0.11487 -0.92270 D51 1.25631 0.00001 -0.00011 -0.12114 -0.12123 1.13508 D52 -2.88792 0.00000 -0.00011 -0.11117 -0.11124 -2.99916 D53 1.20458 -0.00007 0.00022 -0.13215 -0.13192 1.07265 D54 -1.95330 -0.00007 0.00028 -0.14356 -0.14327 -2.09657 D55 -3.01896 0.00004 0.00031 -0.14080 -0.14051 3.12372 D56 0.10635 0.00004 0.00037 -0.15221 -0.15186 -0.04551 D57 -0.96932 0.00001 0.00031 -0.15076 -0.15044 -1.11976 D58 2.15599 0.00001 0.00037 -0.16217 -0.16179 1.99420 D59 3.12981 -0.00002 0.00008 -0.01571 -0.01559 3.11422 D60 -0.00949 -0.00002 0.00013 -0.01975 -0.01959 -0.02908 D61 0.00367 -0.00002 0.00002 -0.00494 -0.00493 -0.00125 D62 -3.13562 -0.00002 0.00007 -0.00899 -0.00893 3.13863 D63 -3.12624 0.00002 -0.00009 0.01643 0.01638 -3.10986 D64 0.01326 0.00001 -0.00009 0.01637 0.01631 0.02957 D65 -0.00044 0.00002 -0.00003 0.00530 0.00527 0.00483 D66 3.13906 0.00001 -0.00004 0.00525 0.00520 -3.13892 D67 -0.00412 0.00000 0.00000 0.00106 0.00106 -0.00306 D68 3.14064 0.00000 0.00002 -0.00072 -0.00070 3.13995 D69 3.13520 0.00001 -0.00005 0.00505 0.00501 3.14022 D70 -0.00321 0.00001 -0.00003 0.00327 0.00325 0.00004 D71 0.00123 0.00001 -0.00002 0.00266 0.00264 0.00387 D72 -3.13920 0.00000 0.00001 -0.00020 -0.00019 -3.13940 D73 3.13964 0.00001 -0.00004 0.00444 0.00440 -3.13914 D74 -0.00079 0.00000 -0.00002 0.00158 0.00157 0.00078 D75 0.00194 0.00000 0.00001 -0.00231 -0.00230 -0.00036 D76 -3.13986 -0.00001 0.00002 -0.00328 -0.00326 3.14006 D77 -3.14081 0.00000 -0.00001 0.00055 0.00053 -3.14028 D78 0.00056 0.00000 -0.00001 -0.00042 -0.00042 0.00014 D79 -0.00235 -0.00001 0.00001 -0.00178 -0.00176 -0.00410 D80 3.14132 0.00000 0.00002 -0.00173 -0.00170 3.13962 D81 3.13946 -0.00001 0.00001 -0.00081 -0.00081 3.13866 D82 -0.00006 0.00000 0.00001 -0.00077 -0.00074 -0.00080 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.618884 0.001800 NO RMS Displacement 0.201354 0.001200 NO Predicted change in Energy=-3.134864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123306 0.312043 -0.087768 2 6 0 1.116570 -0.259335 0.609642 3 6 0 2.003723 0.248878 1.739208 4 1 0 2.757169 0.943886 1.333034 5 6 0 2.864226 -0.958160 2.223114 6 1 0 3.426362 -1.386957 1.383890 7 1 0 3.584631 -0.666627 2.992765 8 1 0 2.237290 -1.759116 2.633861 9 14 0 1.165117 0.984124 3.312754 10 6 0 0.035598 -0.338463 4.057992 11 1 0 -0.503461 0.043697 4.932648 12 1 0 -0.711717 -0.648253 3.318047 13 1 0 0.584593 -1.234462 4.367711 14 6 0 0.158465 2.577756 3.105305 15 1 0 -0.111532 2.935546 4.106644 16 1 0 0.728294 3.378891 2.620649 17 1 0 -0.768246 2.431569 2.543380 18 6 0 2.566760 1.422408 4.517613 19 6 0 3.538823 2.374413 4.151936 20 6 0 4.564198 2.745855 5.022069 21 6 0 4.642082 2.172131 6.292897 22 6 0 3.693034 1.225860 6.680519 23 6 0 2.672043 0.856735 5.801079 24 1 0 1.946024 0.115312 6.127478 25 1 0 3.747263 0.773248 7.667696 26 1 0 5.438126 2.460098 6.974863 27 1 0 5.300883 3.482500 4.710628 28 1 0 3.500483 2.838213 3.166950 29 6 0 -0.269659 1.760000 -0.164299 30 1 0 -0.270600 2.088858 -1.212530 31 1 0 -1.287671 1.930729 0.212018 32 1 0 0.411125 2.409773 0.388134 33 1 0 -0.407089 -0.334800 -0.788198 34 1 0 1.238374 -1.329706 0.429735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341427 0.000000 3 C 2.622556 1.523562 0.000000 4 H 3.058617 2.159306 1.102586 0.000000 5 C 3.803451 2.479103 1.559350 2.102732 0.000000 6 H 3.995317 2.684424 2.196841 2.425538 1.097343 7 H 4.735847 3.454922 2.215586 2.456247 1.093771 8 H 4.020683 2.757320 2.210655 3.044445 1.096947 9 Si 3.619477 2.975796 1.928703 2.540776 2.801206 10 C 4.197401 3.614675 3.097619 4.059158 3.428110 11 H 5.066500 4.626522 4.065234 4.939562 4.436959 12 H 3.635795 3.290797 3.266679 4.302134 3.752638 13 H 4.738750 3.918795 3.335154 4.321406 3.142032 14 C 3.915406 3.898126 3.270301 3.544537 4.538954 15 H 4.952878 4.893314 4.158995 4.459717 5.250121 16 H 4.136072 4.175117 3.492941 3.421044 4.850799 17 H 3.494309 3.812196 3.618652 4.013314 4.978724 18 C 5.330377 4.494836 3.068179 3.225955 3.319686 19 C 5.821874 5.035056 3.563101 3.256317 3.909153 20 C 7.194122 6.355063 4.854699 4.485691 4.944065 21 C 8.036924 7.116224 5.603207 5.446258 5.433472 22 C 7.706343 6.760142 5.312703 5.436078 5.032427 23 C 6.439819 5.533184 4.161122 4.469705 4.016542 24 H 6.479991 5.592393 4.390681 4.932665 4.152047 25 H 8.572805 7.602821 6.201762 6.413840 5.781089 26 H 9.096274 8.160098 6.640535 6.427804 6.394416 27 H 7.738456 6.951827 5.491532 4.931854 5.643092 28 H 5.327293 4.670939 3.314121 2.739386 3.963344 29 C 1.502284 2.568721 3.327927 3.474153 4.786374 30 H 2.139468 3.280025 4.155819 4.118039 5.560136 31 H 2.168149 3.276410 3.999276 4.311760 5.443201 32 H 2.170205 2.769631 3.005202 2.923283 4.552783 33 H 1.091021 2.069103 3.541253 4.018357 4.489775 34 H 2.050982 1.092198 2.189156 2.879567 2.449011 6 7 8 9 10 6 H 0.000000 7 H 1.769859 0.000000 8 H 1.764886 1.771347 0.000000 9 Si 3.802075 2.946425 3.022552 0.000000 10 C 4.443810 3.719951 2.982257 1.892202 0.000000 11 H 5.484885 4.580415 4.005780 2.508507 1.096200 12 H 4.627132 4.308683 3.224713 2.487406 1.096343 13 H 4.123360 3.348603 2.452123 2.524295 1.095507 14 C 5.418614 4.719883 4.832414 1.896324 3.070348 15 H 6.214026 5.279962 5.452147 2.463360 3.277674 16 H 5.614486 4.966221 5.355031 2.530757 4.045306 17 H 5.789672 5.361744 5.157836 2.534744 3.257805 18 C 4.295541 2.779442 3.712031 1.899574 3.117483 19 C 4.671470 3.254797 4.591798 2.876041 4.431829 20 C 5.622380 4.089335 5.604712 4.192757 5.563334 21 C 6.184128 4.479690 5.884409 4.730951 5.702419 22 C 5.912039 4.146419 5.234951 4.217895 4.764619 23 C 5.011458 3.322661 4.130733 2.911841 3.379008 24 H 5.191324 3.622553 3.975384 3.047510 2.852790 25 H 6.652494 4.894351 5.833727 5.067293 5.295500 26 H 7.078560 5.391564 6.847731 5.817916 6.747399 27 H 6.188104 4.807477 6.416627 5.029960 6.538266 28 H 4.586596 3.510175 4.797424 2.985438 4.784418 29 C 5.095174 5.541761 5.147686 3.840633 4.724877 30 H 5.700019 6.335614 5.990922 4.874415 5.810684 31 H 5.882383 6.182082 5.648507 4.065316 4.657444 32 H 4.949580 5.130251 5.075214 3.339818 4.600182 33 H 4.529939 5.508140 4.553230 4.585761 4.866368 34 H 2.387673 3.537473 2.457722 3.697428 3.948859 11 12 13 14 15 11 H 0.000000 12 H 1.768927 0.000000 13 H 1.771075 1.768009 0.000000 14 C 3.193553 3.348075 4.038348 0.000000 15 H 3.032933 3.718296 4.235766 1.097083 0.000000 16 H 4.240999 4.333346 4.935170 1.096090 1.763531 17 H 3.388310 3.176257 4.312556 1.093583 1.768914 18 C 3.391069 4.058942 3.318195 3.021478 3.103503 19 C 4.730941 5.281948 4.668835 3.544518 3.693510 20 C 5.743764 6.500688 5.666425 4.807570 4.768275 21 C 5.732113 6.742957 5.636882 5.516167 5.287661 22 C 4.697140 5.849816 4.589627 5.206050 4.901284 23 C 3.391022 4.458730 3.284068 4.067823 3.865341 24 H 2.726302 3.942020 2.602338 4.288650 4.033736 25 H 5.106993 6.389257 4.992322 6.078744 5.678638 26 H 6.731426 7.800944 6.633536 6.546919 6.265097 27 H 6.750190 7.426559 6.679126 5.462609 5.473409 28 H 5.192165 5.470001 5.150818 3.352719 3.733518 29 C 5.383236 4.256974 5.498696 3.397400 4.432591 30 H 6.480750 5.311543 6.550947 4.366557 5.388487 31 H 5.143950 4.078025 5.549197 3.298646 4.190593 32 H 5.204555 4.381403 5.398849 2.734059 3.791692 33 H 5.734163 4.129443 5.326934 4.895120 5.894234 34 H 5.019607 3.550997 3.993014 4.857277 5.790879 16 17 18 19 20 16 H 0.000000 17 H 1.772856 0.000000 18 C 3.287287 4.004780 0.000000 19 C 3.354532 4.597995 1.408879 0.000000 20 C 4.569651 5.888772 2.448621 1.395168 0.000000 21 C 5.500855 6.587703 2.832080 2.416984 1.396506 22 C 5.468799 6.202634 2.446484 2.781490 2.412420 23 C 4.500507 4.992824 1.406540 2.402983 2.784938 24 H 4.942839 5.057476 2.164596 3.397545 3.872534 25 H 6.432435 7.028404 3.426078 3.868817 3.399692 26 H 6.479651 7.626133 3.919135 3.403470 2.158428 27 H 5.028650 6.529606 3.428799 2.155191 1.087358 28 H 2.876771 4.333157 2.168095 1.089393 2.140441 29 C 3.372337 2.833923 5.484482 5.788949 7.157968 30 H 4.165962 3.804203 6.428788 6.585647 7.916890 31 H 3.458727 2.440469 5.801136 6.246187 7.618753 32 H 2.454366 2.456924 4.761749 4.893869 6.231719 33 H 5.167285 4.345417 6.331129 6.878589 8.243988 34 H 5.218350 4.758278 5.103871 5.733005 6.982896 21 22 23 24 25 21 C 0.000000 22 C 1.395124 0.000000 23 C 2.419339 1.397172 0.000000 24 H 3.395084 2.142712 1.087818 0.000000 25 H 2.155840 1.087344 2.155765 2.459596 0.000000 26 H 1.087055 2.157621 3.405841 4.290788 2.486866 27 H 2.157467 3.399717 3.872277 4.959889 4.300934 28 H 3.393886 3.870649 3.398706 4.312222 4.957993 29 C 8.123450 7.927154 6.712320 6.870277 8.857171 30 H 8.970664 8.874423 7.705063 7.917324 9.835266 31 H 8.496901 8.194252 6.933282 6.981775 9.070692 32 H 7.267991 7.194907 6.068250 6.368715 8.173130 33 H 9.051007 8.661893 7.370168 7.318901 9.486229 34 H 7.630515 7.185303 5.973882 5.920568 7.943866 26 27 28 29 30 26 H 0.000000 27 H 2.488152 0.000000 28 H 4.289246 2.457537 0.000000 29 C 9.167147 7.600189 5.145264 0.000000 30 H 9.988032 8.250301 5.827731 1.098607 0.000000 31 H 9.552625 8.127394 5.699261 1.098686 1.757491 32 H 8.286029 6.613958 4.177261 1.091263 1.769141 33 H 10.111533 8.797148 6.401588 2.190051 2.464306 34 H 8.650967 7.614943 5.475494 3.489029 4.081742 31 32 33 34 31 H 0.000000 32 H 1.773812 0.000000 33 H 2.628399 3.096112 0.000000 34 H 4.130223 3.830114 2.276125 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1290830 0.3341375 0.3296876 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.4787338999 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals 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-13362/153676/Gau-20537.chk" B after Tr= -0.015012 -0.014604 0.009460 Rot= 0.999996 0.000397 -0.001624 -0.002185 Ang= 0.32 deg. B after Tr= -0.014998 -0.014671 0.009444 Rot= 0.999996 0.000396 -0.001622 -0.002193 Ang= 0.32 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) = -796.929716222 A.U. after 13 cycles NFock= 13 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 0.006148293 0.002865470 -0.006020418 2 6 -0.010859113 -0.003567598 0.009961162 3 6 0.009911625 -0.006934508 -0.005580190 4 1 -0.005629056 0.006643788 0.001350724 5 6 -0.000086928 -0.000110198 -0.000065098 6 1 0.000096802 0.000116616 -0.000041028 7 1 -0.000009040 0.000071432 0.000075391 8 1 0.000371360 0.000050995 -0.000061873 9 14 0.000522038 0.000839050 -0.000008341 10 6 -0.000154098 -0.000014008 0.000049566 11 1 0.000059558 -0.000006352 0.000122312 12 1 -0.000003685 -0.000029689 -0.000011287 13 1 -0.000201093 -0.000011061 0.000067439 14 6 0.000102740 -0.000214547 -0.000363258 15 1 -0.000108024 0.000046504 0.000072834 16 1 -0.000036675 -0.000083906 -0.000222509 17 1 -0.000150144 -0.000042548 -0.000196678 18 6 0.000187590 -0.000058316 0.000122639 19 6 0.000024611 -0.000057084 -0.000031421 20 6 -0.000008037 0.000029459 0.000085855 21 6 0.000014626 -0.000141639 -0.000039621 22 6 0.000059216 -0.000035682 0.000020976 23 6 -0.000123895 0.000152635 -0.000140358 24 1 -0.000074411 0.000053450 -0.000126339 25 1 0.000011727 -0.000020925 0.000015252 26 1 -0.000002880 -0.000012473 0.000026580 27 1 -0.000021637 0.000007756 0.000012371 28 1 -0.000121225 -0.000016280 0.000183436 29 6 -0.000254006 -0.000106806 -0.000068017 30 1 0.000125429 0.000177974 0.000161780 31 1 -0.000035523 0.000078210 0.000125581 32 1 0.000226765 0.000322317 0.000551786 33 1 -0.000054073 -0.000046812 0.000129083 34 1 0.000071162 0.000054778 -0.000158331 ------------------------------------------------------------------- Cartesian Forces: Max 0.010859113 RMS 0.002363462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006510011 RMS 0.000892389 Search for a local minimum. Step number 20 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 19 20 DE= 1.03D-04 DEPred=-3.13D-05 R=-3.30D+00 Trust test=-3.30D+00 RLast= 7.67D-01 DXMaxT set to 3.49D-01 ITU= -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00106 0.00137 0.00214 0.00256 Eigenvalues --- 0.00437 0.01080 0.01344 0.01790 0.02001 Eigenvalues --- 0.02063 0.02139 0.02173 0.02289 0.02356 Eigenvalues --- 0.02400 0.02445 0.02535 0.02915 0.03183 Eigenvalues --- 0.03528 0.03678 0.04243 0.04360 0.04621 Eigenvalues --- 0.04934 0.05168 0.05332 0.05400 0.05562 Eigenvalues --- 0.06827 0.06913 0.08737 0.09206 0.11877 Eigenvalues --- 0.12100 0.12644 0.13134 0.13424 0.13546 Eigenvalues --- 0.13964 0.14091 0.14412 0.14474 0.14988 Eigenvalues --- 0.15283 0.15677 0.15945 0.15967 0.16037 Eigenvalues --- 0.16088 0.16371 0.16407 0.16737 0.17011 Eigenvalues --- 0.17190 0.18649 0.19619 0.19927 0.20285 Eigenvalues --- 0.21672 0.21842 0.22048 0.23418 0.27592 Eigenvalues --- 0.31051 0.32613 0.33554 0.33697 0.33799 Eigenvalues --- 0.33861 0.33968 0.34030 0.34096 0.34251 Eigenvalues --- 0.34277 0.34478 0.34569 0.34724 0.34798 Eigenvalues --- 0.34898 0.35119 0.35131 0.35150 0.35162 Eigenvalues --- 0.35240 0.35309 0.35693 0.41515 0.41829 Eigenvalues --- 0.45528 0.45789 0.46730 0.54522 0.61741 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-5.80515401D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08532 0.91468 Iteration 1 RMS(Cart)= 0.17810120 RMS(Int)= 0.00420258 Iteration 2 RMS(Cart)= 0.00891984 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53493 -0.00051 -0.00067 0.00000 -0.00067 2.53426 R2 2.83890 0.00038 0.00103 -0.00002 0.00102 2.83992 R3 2.06173 -0.00003 -0.00028 -0.00002 -0.00030 2.06143 R4 2.87911 -0.00069 0.00074 -0.00035 0.00039 2.87951 R5 2.06395 -0.00002 -0.00020 0.00000 -0.00020 2.06375 R6 2.08359 -0.00016 0.00029 0.00001 0.00030 2.08388 R7 2.94674 0.00009 -0.00375 0.00015 -0.00360 2.94315 R8 3.64472 -0.00013 0.00607 0.00000 0.00607 3.65079 R9 2.07368 0.00003 0.00024 -0.00001 0.00023 2.07391 R10 2.06693 0.00007 -0.00087 0.00005 -0.00081 2.06611 R11 2.07293 -0.00027 0.00078 -0.00012 0.00066 2.07359 R12 3.57574 0.00031 0.00031 0.00033 0.00064 3.57638 R13 3.58353 -0.00006 0.00280 0.00003 0.00283 3.58637 R14 3.58968 0.00002 0.00038 0.00018 0.00056 3.59024 R15 2.07152 0.00007 0.00008 0.00002 0.00009 2.07161 R16 2.07179 0.00002 -0.00058 -0.00003 -0.00060 2.07119 R17 2.07021 -0.00008 0.00074 -0.00002 0.00073 2.07094 R18 2.07319 0.00010 -0.00045 0.00003 -0.00042 2.07277 R19 2.07131 0.00002 0.00074 -0.00001 0.00073 2.07205 R20 2.06657 0.00023 -0.00040 0.00010 -0.00030 2.06627 R21 2.66240 -0.00017 -0.00039 -0.00001 -0.00041 2.66199 R22 2.65798 -0.00029 -0.00047 0.00005 -0.00042 2.65756 R23 2.63649 0.00009 0.00018 0.00004 0.00022 2.63671 R24 2.05866 -0.00017 -0.00059 0.00002 -0.00056 2.05809 R25 2.63901 0.00005 0.00012 -0.00004 0.00008 2.63909 R26 2.05481 -0.00001 -0.00001 -0.00001 -0.00001 2.05480 R27 2.63640 -0.00008 -0.00005 0.00001 -0.00004 2.63637 R28 2.05424 0.00001 0.00004 0.00000 0.00004 2.05427 R29 2.64027 -0.00002 -0.00024 -0.00002 -0.00026 2.64001 R30 2.05478 0.00002 0.00004 0.00000 0.00004 2.05482 R31 2.05568 -0.00003 -0.00044 0.00002 -0.00042 2.05525 R32 2.07607 -0.00010 -0.00083 0.00005 -0.00079 2.07528 R33 2.07622 0.00009 0.00088 -0.00006 0.00082 2.07704 R34 2.06219 0.00061 0.00081 -0.00001 0.00080 2.06299 A1 2.25327 -0.00149 -0.00229 -0.00053 -0.00281 2.25046 A2 2.02774 0.00066 0.00140 0.00019 0.00160 2.02934 A3 1.99497 0.00085 0.00267 0.00026 0.00294 1.99791 A4 2.31112 -0.00268 -0.00410 -0.00044 -0.00454 2.30658 A5 1.99805 0.00163 0.00269 0.00013 0.00282 2.00087 A6 1.96502 0.00141 0.00303 0.00035 0.00337 1.96839 A7 1.91245 0.00046 -0.00326 0.00020 -0.00305 1.90941 A8 1.86837 0.00153 0.00357 0.00008 0.00363 1.87199 A9 2.07015 -0.00191 -0.01157 0.00132 -0.01025 2.05990 A10 1.79790 0.00184 0.00827 -0.00049 0.00779 1.80569 A11 1.93625 -0.00203 -0.00920 -0.00145 -0.01061 1.92564 A12 1.85651 0.00086 0.01619 0.00014 0.01633 1.87284 A13 1.92605 -0.00013 -0.00028 -0.00004 -0.00032 1.92573 A14 1.95574 -0.00017 -0.00078 0.00001 -0.00077 1.95497 A15 1.94551 0.00044 0.00233 -0.00009 0.00225 1.94776 A16 1.88063 0.00006 0.00139 -0.00009 0.00131 1.88194 A17 1.86902 -0.00007 0.00007 0.00015 0.00022 1.86924 A18 1.88343 -0.00012 -0.00278 0.00007 -0.00271 1.88072 A19 1.89064 0.00058 0.00361 0.00124 0.00484 1.89548 A20 2.05096 -0.00100 -0.02012 -0.00035 -0.02047 2.03049 A21 1.85939 0.00029 0.01365 -0.00064 0.01301 1.87241 A22 1.88978 -0.00001 0.01174 -0.00079 0.01095 1.90074 A23 1.93042 -0.00053 -0.00812 -0.00035 -0.00847 1.92195 A24 1.84127 0.00064 -0.00122 0.00086 -0.00037 1.84090 A25 1.94348 -0.00008 0.00163 -0.00085 0.00078 1.94426 A26 1.91621 -0.00001 0.00155 0.00068 0.00223 1.91844 A27 1.96479 0.00028 -0.00308 0.00041 -0.00267 1.96212 A28 1.87741 0.00004 0.00448 -0.00033 0.00416 1.88156 A29 1.88177 -0.00014 -0.00061 -0.00008 -0.00070 1.88108 A30 1.87685 -0.00011 -0.00386 0.00016 -0.00370 1.87315 A31 1.88060 0.00016 0.00773 0.00013 0.00786 1.88845 A32 1.96778 -0.00007 -0.00239 0.00023 -0.00216 1.96562 A33 1.97546 -0.00009 -0.00457 0.00003 -0.00454 1.97093 A34 1.86832 0.00007 0.00181 0.00003 0.00184 1.87016 A35 1.87973 -0.00001 0.00075 -0.00034 0.00042 1.88014 A36 1.88709 -0.00004 -0.00282 -0.00011 -0.00293 1.88416 A37 2.09483 0.00067 0.00597 -0.00017 0.00581 2.10064 A38 2.14268 -0.00071 -0.00601 0.00022 -0.00579 2.13689 A39 2.04536 0.00004 0.00022 -0.00005 0.00017 2.04553 A40 2.12363 -0.00008 -0.00056 0.00005 -0.00050 2.12313 A41 2.09217 -0.00003 -0.00053 0.00001 -0.00053 2.09165 A42 2.06738 0.00011 0.00109 -0.00006 0.00103 2.06841 A43 2.09343 0.00001 0.00030 -0.00002 0.00028 2.09370 A44 2.09400 -0.00001 -0.00024 0.00001 -0.00023 2.09377 A45 2.09576 0.00000 -0.00006 0.00001 -0.00005 2.09571 A46 2.08696 -0.00002 0.00006 -0.00001 0.00005 2.08701 A47 2.09775 0.00003 -0.00014 0.00007 -0.00007 2.09768 A48 2.09847 -0.00001 0.00008 -0.00006 0.00003 2.09850 A49 2.09603 -0.00010 -0.00057 0.00003 -0.00053 2.09550 A50 2.09515 0.00004 0.00017 -0.00001 0.00016 2.09531 A51 2.09201 0.00005 0.00040 -0.00003 0.00038 2.09238 A52 2.12094 0.00014 0.00055 0.00000 0.00055 2.12149 A53 2.09202 -0.00022 -0.00160 0.00015 -0.00145 2.09057 A54 2.07022 0.00008 0.00104 -0.00014 0.00090 2.07112 A55 1.91489 0.00032 0.00385 -0.00001 0.00383 1.91873 A56 1.95487 0.00001 -0.00081 0.00043 -0.00038 1.95449 A57 1.96592 -0.00014 -0.00142 -0.00020 -0.00163 1.96430 A58 1.85407 0.00000 0.00151 -0.00008 0.00143 1.85550 A59 1.88107 -0.00004 -0.00113 -0.00012 -0.00125 1.87982 A60 1.88822 -0.00015 -0.00190 -0.00003 -0.00193 1.88629 D1 0.23713 -0.00216 -0.02483 0.00006 -0.02477 0.21237 D2 -3.06171 0.00113 -0.00972 0.00044 -0.00928 -3.07099 D3 -3.04177 -0.00190 -0.00631 -0.00067 -0.00698 -3.04875 D4 -0.05743 0.00139 0.00880 -0.00029 0.00850 -0.04893 D5 2.16905 -0.00004 0.05025 -0.00232 0.04793 2.21697 D6 -2.05964 0.00018 0.05411 -0.00216 0.05195 -2.00769 D7 0.07366 -0.00011 0.04996 -0.00203 0.04794 0.12159 D8 -0.83735 -0.00028 0.03208 -0.00160 0.03048 -0.80687 D9 1.21715 -0.00007 0.03594 -0.00143 0.03451 1.25165 D10 -2.93274 -0.00036 0.03179 -0.00130 0.03049 -2.90225 D11 -1.30899 0.00651 0.00000 0.00000 0.00000 -1.30899 D12 3.03620 0.00340 -0.00985 0.00044 -0.00943 3.02677 D13 0.93824 0.00231 -0.02629 -0.00071 -0.02702 0.91122 D14 1.98758 0.00324 -0.01489 -0.00035 -0.01524 1.97235 D15 0.04959 0.00013 -0.02474 0.00008 -0.02466 0.02492 D16 -2.04837 -0.00096 -0.04118 -0.00107 -0.04226 -2.09062 D17 0.97764 0.00106 -0.03475 0.00305 -0.03170 0.94594 D18 3.07342 0.00092 -0.03369 0.00292 -0.03077 3.04265 D19 -1.09686 0.00095 -0.03615 0.00295 -0.03321 -1.13007 D20 -1.03826 -0.00090 -0.03631 0.00302 -0.03330 -1.07156 D21 1.05751 -0.00104 -0.03525 0.00288 -0.03237 1.02514 D22 -3.11277 -0.00101 -0.03772 0.00291 -0.03481 3.13561 D23 -3.07602 0.00020 -0.03651 0.00479 -0.03171 -3.10773 D24 -0.98024 0.00007 -0.03545 0.00466 -0.03079 -1.01103 D25 1.13267 0.00010 -0.03792 0.00469 -0.03323 1.09944 D26 1.01556 0.00141 -0.14456 0.00581 -0.13875 0.87681 D27 -1.13160 0.00167 -0.14857 0.00610 -0.14246 -1.27405 D28 3.09278 0.00125 -0.14471 0.00570 -0.13902 2.95376 D29 -3.03145 -0.00168 -0.16836 0.00587 -0.16249 3.08924 D30 1.10457 -0.00143 -0.17237 0.00616 -0.16620 0.93837 D31 -0.95424 -0.00185 -0.16851 0.00575 -0.16276 -1.11699 D32 -1.08846 -0.00003 -0.15453 0.00470 -0.14984 -1.23830 D33 3.04756 0.00023 -0.15854 0.00500 -0.15354 2.89402 D34 0.98875 -0.00020 -0.15468 0.00459 -0.15010 0.83865 D35 -3.09602 0.00039 -0.05486 0.00285 -0.05201 3.13516 D36 -1.01875 0.00039 -0.04723 0.00234 -0.04488 -1.06363 D37 1.07147 0.00043 -0.05305 0.00327 -0.04978 1.02170 D38 -0.85413 -0.00047 -0.06963 0.00271 -0.06693 -0.92105 D39 1.22314 -0.00047 -0.06200 0.00220 -0.05980 1.16334 D40 -2.96982 -0.00043 -0.06783 0.00313 -0.06469 -3.03452 D41 1.15539 0.00000 -0.06886 0.00310 -0.06577 1.08962 D42 -3.05053 0.00000 -0.06123 0.00259 -0.05864 -3.10917 D43 -0.96031 0.00004 -0.06706 0.00352 -0.06354 -1.02385 D44 -2.99119 -0.00008 0.10056 -0.00222 0.09835 -2.89285 D45 -0.93341 0.00006 0.10638 -0.00196 0.10442 -0.82899 D46 1.21553 -0.00012 0.09724 -0.00190 0.09534 1.31087 D47 1.14439 -0.00013 0.10077 -0.00296 0.09781 1.24220 D48 -3.08101 0.00002 0.10659 -0.00270 0.10389 -2.97712 D49 -0.93207 -0.00016 0.09745 -0.00264 0.09480 -0.83726 D50 -0.92270 0.00016 0.10506 -0.00261 0.10245 -0.82025 D51 1.13508 0.00030 0.11088 -0.00236 0.10852 1.24361 D52 -2.99916 0.00013 0.10174 -0.00230 0.09944 -2.89972 D53 1.07265 -0.00038 0.12067 -0.00472 0.11595 1.18860 D54 -2.09657 -0.00036 0.13105 -0.00483 0.12622 -1.97035 D55 3.12372 0.00020 0.12852 -0.00380 0.12471 -3.03476 D56 -0.04551 0.00021 0.13890 -0.00391 0.13499 0.08948 D57 -1.11976 0.00028 0.13760 -0.00443 0.13317 -0.98659 D58 1.99420 0.00029 0.14799 -0.00454 0.14345 2.13765 D59 3.11422 0.00006 0.01426 -0.00041 0.01385 3.12806 D60 -0.02908 0.00009 0.01792 -0.00079 0.01712 -0.01196 D61 -0.00125 0.00006 0.00451 -0.00031 0.00419 0.00294 D62 3.13863 0.00009 0.00817 -0.00070 0.00747 -3.13708 D63 -3.10986 -0.00012 -0.01498 0.00029 -0.01469 -3.12456 D64 0.02957 -0.00006 -0.01492 0.00026 -0.01466 0.01491 D65 0.00483 -0.00009 -0.00482 0.00018 -0.00463 0.00020 D66 -3.13892 -0.00003 -0.00476 0.00016 -0.00460 3.13966 D67 -0.00306 0.00002 -0.00097 0.00026 -0.00072 -0.00378 D68 3.13995 0.00001 0.00064 0.00004 0.00068 3.14062 D69 3.14022 -0.00001 -0.00458 0.00064 -0.00395 3.13627 D70 0.00004 -0.00003 -0.00297 0.00042 -0.00255 -0.00252 D71 0.00387 -0.00007 -0.00242 -0.00006 -0.00248 0.00139 D72 -3.13940 -0.00002 0.00018 -0.00001 0.00016 -3.13923 D73 -3.13914 -0.00005 -0.00403 0.00016 -0.00387 3.14017 D74 0.00078 0.00000 -0.00144 0.00020 -0.00123 -0.00045 D75 -0.00036 0.00003 0.00211 -0.00007 0.00204 0.00168 D76 3.14006 0.00004 0.00298 0.00000 0.00298 -3.14014 D77 -3.14028 -0.00002 -0.00049 -0.00011 -0.00060 -3.14088 D78 0.00014 -0.00001 0.00038 -0.00004 0.00034 0.00049 D79 -0.00410 0.00005 0.00161 0.00000 0.00161 -0.00250 D80 3.13962 -0.00001 0.00155 0.00003 0.00158 3.14120 D81 3.13866 0.00005 0.00074 -0.00007 0.00067 3.13933 D82 -0.00080 -0.00001 0.00068 -0.00004 0.00064 -0.00016 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.547055 0.001800 NO RMS Displacement 0.177842 0.001200 NO Predicted change in Energy=-1.916729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064426 0.149519 -0.022729 2 6 0 1.127246 -0.325976 0.642702 3 6 0 2.029098 0.291357 1.704509 4 1 0 2.709651 1.017711 1.229851 5 6 0 2.987408 -0.829564 2.205325 6 1 0 3.516241 -1.285645 1.358709 7 1 0 3.738128 -0.446047 2.901548 8 1 0 2.438915 -1.632622 2.713572 9 14 0 1.194435 1.072164 3.262060 10 6 0 -0.029107 -0.179085 3.982493 11 1 0 -0.526091 0.216407 4.875999 12 1 0 -0.804090 -0.411703 3.243197 13 1 0 0.452908 -1.123859 4.258258 14 6 0 0.299946 2.725087 2.998491 15 1 0 0.104316 3.169413 3.982061 16 1 0 0.902650 3.445225 2.432438 17 1 0 -0.659923 2.613116 2.486936 18 6 0 2.572589 1.436196 4.518117 19 6 0 3.529590 2.435878 4.255212 20 6 0 4.543387 2.736349 5.165571 21 6 0 4.623688 2.041613 6.374389 22 6 0 3.686941 1.048395 6.661344 23 6 0 2.677528 0.751831 5.742194 24 1 0 1.959530 -0.026907 5.988983 25 1 0 3.741395 0.503582 7.600799 26 1 0 5.410703 2.274201 7.087300 27 1 0 5.268442 3.512938 4.934190 28 1 0 3.486164 2.995710 3.322027 29 6 0 -0.442846 1.561620 -0.107128 30 1 0 -0.560089 1.855132 -1.158853 31 1 0 -1.433444 1.671345 0.356273 32 1 0 0.232812 2.277975 0.364147 33 1 0 -0.451823 -0.555856 -0.675353 34 1 0 1.323863 -1.388854 0.486829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341075 0.000000 3 C 2.619811 1.523769 0.000000 4 H 3.052856 2.157370 1.102743 0.000000 5 C 3.803506 2.481047 1.557446 2.107397 0.000000 6 H 3.985361 2.672252 2.195020 2.443899 1.097467 7 H 4.733095 3.454491 2.213018 2.448453 1.093340 8 H 4.037521 2.777823 2.210849 3.049425 1.097298 9 Si 3.594167 2.969907 1.931912 2.535491 2.819222 10 C 4.019768 3.537362 3.105919 4.063269 3.561013 11 H 4.934645 4.576953 4.073445 4.940294 4.535552 12 H 3.425721 3.240367 3.299819 4.294550 3.953131 13 H 4.483220 3.763454 3.317957 4.341711 3.274879 14 C 3.977034 3.942481 3.253828 3.442369 4.526269 15 H 5.015944 4.941200 4.144302 4.358011 5.240309 16 H 4.194299 4.180377 3.427192 3.256423 4.761472 17 H 3.590600 3.903003 3.637800 3.934414 5.023383 18 C 5.344690 4.495900 3.085843 3.317621 3.264162 19 C 5.961173 5.142890 3.654659 3.440393 3.893470 20 C 7.326066 6.442376 4.927331 4.669711 4.888749 21 C 8.080224 7.119187 5.621661 5.583743 5.319978 22 C 7.655549 6.683187 5.281265 5.518800 4.885917 23 C 6.358099 5.437817 4.115263 4.520283 3.886679 24 H 6.305809 5.418935 4.296841 4.929832 4.002107 25 H 8.471343 7.479108 6.143552 6.474396 5.608646 26 H 9.146009 8.163441 6.658931 6.571465 6.272113 27 H 7.935075 7.092506 5.594888 5.147397 5.613123 28 H 5.567449 4.876153 3.471733 2.982055 4.016030 29 C 1.502822 2.567187 3.317544 3.467216 4.778267 30 H 2.142408 3.293924 4.165109 4.135020 5.577636 31 H 2.168689 3.260133 3.963749 4.284345 5.405319 32 H 2.169873 2.767339 2.994973 2.910746 4.542525 33 H 1.090864 2.069679 3.540690 4.012585 4.494612 34 H 2.052419 1.092091 2.191622 2.874725 2.456301 6 7 8 9 10 6 H 0.000000 7 H 1.770455 0.000000 8 H 1.765413 1.769534 0.000000 9 Si 3.817433 2.984177 3.027448 0.000000 10 C 4.547330 3.928329 3.132740 1.892539 0.000000 11 H 5.564885 4.745615 4.109289 2.509448 1.096248 12 H 4.793781 4.555178 3.505456 2.489241 1.096024 13 H 4.221086 3.618391 2.566927 2.522853 1.095893 14 C 5.396241 4.678310 4.862715 1.897823 3.083951 15 H 6.194414 5.238669 5.488074 2.470873 3.351156 16 H 5.510435 4.837561 5.312596 2.530776 4.050490 17 H 5.823537 5.373382 5.261221 2.532586 3.229707 18 C 4.275601 2.741280 3.562569 1.899871 3.108834 19 C 4.715893 3.190829 4.485412 2.880801 4.424560 20 C 5.632377 3.987717 5.434060 4.196230 5.550417 21 C 6.119979 4.362716 5.628039 4.731406 5.683412 22 C 5.796104 4.046238 4.932578 4.215245 4.742569 23 C 4.906087 3.260222 3.862007 2.907447 3.359914 24 H 5.044523 3.587665 3.679191 3.037999 2.829105 25 H 6.497363 4.794243 5.490429 5.063097 5.270185 26 H 7.005587 5.264768 6.574518 5.818443 6.726810 27 H 6.235437 4.706066 6.278070 5.034971 6.526928 28 H 4.710151 3.476490 4.784183 2.992598 4.782538 29 C 5.092147 5.528417 5.144324 3.777787 4.463881 30 H 5.728794 6.344837 6.012831 4.820359 5.554586 31 H 5.852184 6.140597 5.609654 3.963377 4.306475 32 H 4.946661 5.113310 5.067490 3.282772 4.381572 33 H 4.518356 5.510170 4.582642 4.567694 4.692140 34 H 2.361641 3.542376 2.502229 3.711505 3.938748 11 12 13 14 15 11 H 0.000000 12 H 1.771397 0.000000 13 H 1.770976 1.765661 0.000000 14 C 3.240501 3.334402 4.052752 0.000000 15 H 3.149093 3.767694 4.316247 1.096862 0.000000 16 H 4.293898 4.294903 4.940892 1.096479 1.764863 17 H 3.386701 3.121257 4.282634 1.093424 1.768877 18 C 3.349296 4.054888 3.333835 3.022484 3.063294 19 C 4.664759 5.283339 4.705072 3.477583 3.513572 20 C 5.668648 6.496250 5.697055 4.764782 4.614498 21 C 5.665402 6.729331 5.647444 5.527980 5.236401 22 C 4.650731 5.829663 4.577388 5.263033 4.951008 23 C 3.361570 4.440773 3.266376 4.132135 3.945148 24 H 2.734272 3.914716 2.543348 4.389844 4.205475 25 H 5.071335 6.363008 4.963395 6.161160 5.781891 26 H 6.661073 7.785555 6.643043 6.560601 6.213023 27 H 6.666867 7.425491 6.719087 5.390138 5.262391 28 H 5.122259 5.479321 5.200770 3.214015 3.450031 29 C 5.162177 3.905020 5.202957 3.398568 4.427849 30 H 6.253480 4.957432 6.264634 4.333590 5.347689 31 H 4.834051 3.615177 5.157225 3.331115 4.213698 32 H 5.018246 4.074121 5.175423 2.672861 3.728334 33 H 5.605302 3.936992 5.047938 4.982658 5.989860 34 H 5.026331 3.616708 3.879750 4.927612 5.872116 16 17 18 19 20 16 H 0.000000 17 H 1.771160 0.000000 18 C 3.342896 3.994994 0.000000 19 C 3.352924 4.550849 1.408664 0.000000 20 C 4.607330 5.853606 2.448191 1.395286 0.000000 21 C 5.599574 6.584486 2.831833 2.417314 1.396548 22 C 5.601850 6.226497 2.446547 2.781967 2.412472 23 C 4.621585 5.019927 1.406318 2.402736 2.784283 24 H 5.081506 5.108384 2.163321 3.396522 3.871680 25 H 6.589666 7.069182 3.426194 3.869313 3.399820 26 H 6.584951 7.624350 3.918908 3.403741 2.158439 27 H 5.032245 6.476437 3.428352 2.155151 1.087351 28 H 2.769111 4.246621 2.167333 1.089097 2.140945 29 C 3.436236 2.807478 5.522813 5.964442 7.351453 30 H 4.191107 3.725089 6.497475 6.809908 8.174372 31 H 3.593667 2.454585 5.781396 6.357510 7.745069 32 H 2.467586 2.327128 4.841345 5.102359 6.468759 33 H 5.244197 4.481714 6.331467 7.008038 8.361049 34 H 5.227918 4.894037 5.078534 5.804697 7.019491 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418832 1.397033 0.000000 24 H 3.394857 2.142964 1.087593 0.000000 25 H 2.155936 1.087365 2.155888 2.460572 0.000000 26 H 1.087075 2.157636 3.405461 4.290920 2.487039 27 H 2.157470 3.399732 3.871617 4.959031 4.301035 28 H 3.394286 3.870838 3.397954 4.310392 4.958199 29 C 8.240765 7.945486 6.678851 6.742209 8.833994 30 H 9.146369 8.935524 7.702201 7.809105 9.851952 31 H 8.546559 8.146185 6.837670 6.791446 8.979186 32 H 7.447058 7.286807 6.101569 6.319241 8.235761 33 H 9.066781 8.574970 7.258636 7.106883 9.338104 34 H 7.571018 7.046201 5.833849 5.703741 7.748183 26 27 28 29 30 26 H 0.000000 27 H 2.488089 0.000000 28 H 4.289721 2.458274 0.000000 29 C 9.302236 7.863926 5.408588 0.000000 30 H 10.189457 8.593327 6.144214 1.098191 0.000000 31 H 9.618342 8.322503 5.895097 1.099120 1.758447 32 H 8.485950 6.911440 4.455165 1.091685 1.768338 33 H 10.131003 8.985738 6.640813 2.192411 2.461373 34 H 8.584081 7.704952 5.651397 3.489891 4.096461 31 32 33 34 31 H 0.000000 32 H 1.773265 0.000000 33 H 2.643531 3.095138 0.000000 34 H 4.121238 3.827672 2.279828 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1724019 0.3342764 0.3257749 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.3613396058 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.012982 0.012571 -0.008179 Rot= 0.999997 -0.000334 0.001417 0.001969 Ang= -0.28 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.929825886 A.U. after 13 cycles NFock= 13 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 0.004965248 0.002875633 -0.005881374 2 6 -0.009170700 -0.003172893 0.009587376 3 6 0.009454197 -0.005377418 -0.004861794 4 1 -0.005256060 0.005680570 0.001124347 5 6 0.000018805 0.000004810 0.000008311 6 1 -0.000004106 0.000006543 -0.000002925 7 1 -0.000001358 -0.000007564 0.000006917 8 1 0.000006902 0.000006311 -0.000026866 9 14 0.000019445 0.000025086 -0.000015482 10 6 -0.000006039 -0.000001544 -0.000023034 11 1 -0.000004907 -0.000002475 0.000009113 12 1 -0.000005420 -0.000000173 0.000004983 13 1 0.000010770 0.000017069 0.000005310 14 6 0.000019921 -0.000039337 0.000030040 15 1 -0.000012937 0.000006434 0.000000395 16 1 -0.000013930 -0.000009891 0.000028007 17 1 -0.000012379 -0.000005448 0.000000274 18 6 -0.000009665 -0.000006799 -0.000020971 19 6 -0.000000996 -0.000016407 -0.000011432 20 6 0.000000243 -0.000001145 -0.000003681 21 6 -0.000006956 0.000011168 0.000011308 22 6 -0.000005267 0.000000627 0.000002895 23 6 -0.000014700 0.000007467 0.000005382 24 1 0.000003701 -0.000025775 0.000004899 25 1 -0.000003479 -0.000008893 -0.000002441 26 1 0.000000353 -0.000009999 0.000003082 27 1 -0.000001547 -0.000005543 0.000003416 28 1 0.000020353 -0.000001263 -0.000003725 29 6 0.000023669 0.000022643 -0.000002466 30 1 0.000007403 0.000009949 0.000002187 31 1 -0.000021228 0.000007306 -0.000016901 32 1 -0.000001559 0.000008313 -0.000004621 33 1 -0.000021466 -0.000001515 0.000016542 34 1 0.000023690 0.000004153 0.000022930 ------------------------------------------------------------------- Cartesian Forces: Max 0.009587376 RMS 0.002116022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006049268 RMS 0.000729069 Search for a local minimum. Step number 21 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 8 12 13 14 15 16 18 17 19 20 21 DE= -1.10D-04 DEPred=-1.92D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 5.8734D-01 2.0319D+00 Trust test= 5.72D-01 RLast= 6.77D-01 DXMaxT set to 5.87D-01 ITU= 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00019 0.00095 0.00127 0.00165 0.00261 Eigenvalues --- 0.00417 0.00849 0.01271 0.01791 0.01977 Eigenvalues --- 0.02059 0.02136 0.02166 0.02279 0.02384 Eigenvalues --- 0.02392 0.02521 0.02670 0.02880 0.03160 Eigenvalues --- 0.03242 0.03728 0.03969 0.04251 0.04761 Eigenvalues --- 0.04947 0.05238 0.05327 0.05479 0.05637 Eigenvalues --- 0.06783 0.06964 0.08053 0.09258 0.11555 Eigenvalues --- 0.11756 0.12700 0.13118 0.13443 0.13538 Eigenvalues --- 0.13791 0.14174 0.14343 0.14452 0.14908 Eigenvalues --- 0.15380 0.15676 0.15943 0.15995 0.16020 Eigenvalues --- 0.16089 0.16312 0.16378 0.16857 0.16984 Eigenvalues --- 0.17299 0.18651 0.19674 0.20064 0.20605 Eigenvalues --- 0.21832 0.21977 0.22994 0.23401 0.27686 Eigenvalues --- 0.31026 0.32585 0.33435 0.33616 0.33801 Eigenvalues --- 0.33891 0.33998 0.34048 0.34131 0.34204 Eigenvalues --- 0.34389 0.34448 0.34543 0.34644 0.34719 Eigenvalues --- 0.34857 0.35084 0.35130 0.35142 0.35160 Eigenvalues --- 0.35248 0.35307 0.35798 0.41501 0.41798 Eigenvalues --- 0.45523 0.45784 0.46727 0.59233 1.00614 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 21 20 19 RFO step: Lambda=-3.27997489D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75273 0.13407 -0.88679 Iteration 1 RMS(Cart)= 0.04925283 RMS(Int)= 0.00036252 Iteration 2 RMS(Cart)= 0.00070580 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53426 0.00002 0.00014 -0.00005 0.00009 2.53435 R2 2.83992 0.00003 -0.00024 -0.00006 -0.00029 2.83963 R3 2.06143 0.00000 0.00004 0.00000 0.00004 2.06148 R4 2.87951 0.00000 -0.00042 -0.00004 -0.00046 2.87904 R5 2.06375 0.00000 0.00005 -0.00005 0.00000 2.06375 R6 2.08388 0.00001 -0.00005 -0.00003 -0.00009 2.08380 R7 2.94315 0.00001 0.00093 0.00016 0.00108 2.94423 R8 3.65079 0.00001 -0.00132 0.00024 -0.00108 3.64971 R9 2.07391 0.00000 -0.00006 0.00000 -0.00006 2.07385 R10 2.06611 0.00000 0.00023 0.00000 0.00023 2.06634 R11 2.07359 -0.00002 -0.00026 -0.00006 -0.00031 2.07328 R12 3.57638 -0.00001 0.00018 0.00011 0.00029 3.57667 R13 3.58637 -0.00004 -0.00058 0.00000 -0.00059 3.58578 R14 3.59024 -0.00003 0.00005 0.00017 0.00022 3.59046 R15 2.07161 0.00001 0.00000 0.00004 0.00004 2.07164 R16 2.07119 0.00000 0.00011 -0.00001 0.00010 2.07128 R17 2.07094 -0.00001 -0.00017 -0.00002 -0.00019 2.07074 R18 2.07277 0.00000 0.00012 0.00006 0.00018 2.07295 R19 2.07205 -0.00003 -0.00017 -0.00013 -0.00030 2.07175 R20 2.06627 0.00001 0.00016 0.00017 0.00033 2.06661 R21 2.66199 0.00001 0.00008 -0.00002 0.00006 2.66204 R22 2.65756 0.00001 0.00014 -0.00007 0.00007 2.65763 R23 2.63671 0.00000 -0.00001 0.00000 -0.00001 2.63670 R24 2.05809 0.00000 0.00015 0.00004 0.00019 2.05828 R25 2.63909 0.00000 -0.00006 0.00003 -0.00002 2.63907 R26 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05478 R27 2.63637 0.00000 0.00002 -0.00004 -0.00002 2.63634 R28 2.05427 0.00000 -0.00001 0.00001 0.00000 2.05427 R29 2.64001 0.00000 0.00004 0.00004 0.00008 2.64009 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05525 0.00001 0.00011 -0.00001 0.00010 2.05536 R32 2.07528 0.00000 0.00022 0.00005 0.00027 2.07555 R33 2.07704 0.00001 -0.00024 -0.00005 -0.00029 2.07675 R34 2.06299 0.00000 -0.00019 0.00006 -0.00012 2.06286 A1 2.25046 0.00001 0.00010 -0.00069 -0.00059 2.24987 A2 2.02934 0.00000 -0.00015 0.00032 0.00017 2.02951 A3 1.99791 -0.00001 -0.00038 0.00034 -0.00004 1.99787 A4 2.30658 0.00011 0.00056 -0.00061 -0.00005 2.30654 A5 2.00087 0.00034 -0.00048 0.00073 0.00025 2.00112 A6 1.96839 -0.00013 -0.00039 -0.00006 -0.00045 1.96793 A7 1.90941 0.00009 0.00086 -0.00056 0.00032 1.90972 A8 1.87199 0.00085 -0.00073 0.00022 -0.00051 1.87149 A9 2.05990 -0.00059 0.00351 0.00031 0.00383 2.06373 A10 1.80569 0.00209 -0.00216 -0.00032 -0.00248 1.80320 A11 1.92564 -0.00174 0.00093 0.00051 0.00145 1.92709 A12 1.87284 -0.00023 -0.00340 -0.00025 -0.00366 1.86918 A13 1.92573 -0.00001 0.00003 -0.00009 -0.00007 1.92567 A14 1.95497 0.00002 0.00018 -0.00009 0.00009 1.95506 A15 1.94776 0.00000 -0.00057 0.00011 -0.00046 1.94730 A16 1.88194 0.00000 -0.00037 -0.00003 -0.00040 1.88154 A17 1.86924 0.00000 0.00010 0.00013 0.00023 1.86948 A18 1.88072 0.00000 0.00065 -0.00003 0.00062 1.88134 A19 1.89548 0.00001 0.00014 -0.00010 0.00005 1.89553 A20 2.03049 0.00003 0.00409 0.00105 0.00514 2.03563 A21 1.87241 -0.00001 -0.00344 -0.00020 -0.00365 1.86876 A22 1.90074 -0.00004 -0.00314 -0.00136 -0.00450 1.89623 A23 1.92195 0.00000 0.00150 -0.00032 0.00118 1.92313 A24 1.84090 0.00001 0.00091 0.00093 0.00183 1.84273 A25 1.94426 0.00000 -0.00099 -0.00032 -0.00132 1.94294 A26 1.91844 0.00002 0.00018 -0.00005 0.00013 1.91857 A27 1.96212 -0.00002 0.00098 0.00048 0.00146 1.96357 A28 1.88156 -0.00001 -0.00122 -0.00022 -0.00143 1.88013 A29 1.88108 0.00000 0.00007 0.00003 0.00010 1.88118 A30 1.87315 0.00001 0.00096 0.00007 0.00102 1.87417 A31 1.88845 0.00002 -0.00158 -0.00006 -0.00164 1.88682 A32 1.96562 0.00001 0.00069 0.00081 0.00150 1.96712 A33 1.97093 -0.00001 0.00102 -0.00043 0.00059 1.97152 A34 1.87016 -0.00001 -0.00037 0.00012 -0.00025 1.86991 A35 1.88014 -0.00001 -0.00042 -0.00023 -0.00065 1.87950 A36 1.88416 0.00000 0.00053 -0.00023 0.00031 1.88447 A37 2.10064 0.00000 -0.00142 0.00045 -0.00096 2.09968 A38 2.13689 0.00000 0.00147 -0.00046 0.00101 2.13790 A39 2.04553 0.00000 -0.00009 0.00000 -0.00008 2.04545 A40 2.12313 0.00000 0.00016 0.00000 0.00016 2.12329 A41 2.09165 0.00002 0.00012 0.00015 0.00027 2.09192 A42 2.06841 -0.00001 -0.00028 -0.00015 -0.00043 2.06798 A43 2.09370 0.00000 -0.00008 0.00000 -0.00007 2.09363 A44 2.09377 0.00000 0.00006 0.00001 0.00007 2.09384 A45 2.09571 0.00000 0.00002 -0.00001 0.00001 2.09572 A46 2.08701 0.00000 -0.00002 -0.00002 -0.00004 2.08697 A47 2.09768 0.00000 0.00008 0.00003 0.00011 2.09779 A48 2.09850 0.00000 -0.00006 -0.00001 -0.00007 2.09843 A49 2.09550 0.00000 0.00015 0.00000 0.00015 2.09565 A50 2.09531 0.00000 -0.00004 0.00003 -0.00002 2.09529 A51 2.09238 -0.00001 -0.00011 -0.00003 -0.00014 2.09225 A52 2.12149 -0.00001 -0.00012 0.00001 -0.00011 2.12138 A53 2.09057 0.00001 0.00046 0.00009 0.00054 2.09112 A54 2.07112 -0.00001 -0.00033 -0.00009 -0.00043 2.07069 A55 1.91873 -0.00001 -0.00084 0.00010 -0.00075 1.91798 A56 1.95449 0.00001 0.00050 0.00021 0.00071 1.95520 A57 1.96430 0.00001 0.00016 -0.00027 -0.00011 1.96418 A58 1.85550 -0.00001 -0.00039 -0.00001 -0.00039 1.85510 A59 1.87982 -0.00001 0.00015 -0.00003 0.00012 1.87994 A60 1.88629 0.00000 0.00039 0.00001 0.00040 1.88670 D1 0.21237 -0.00151 0.00543 0.00014 0.00557 0.21794 D2 -3.07099 0.00157 0.00244 0.00073 0.00317 -3.06783 D3 -3.04875 -0.00152 0.00087 -0.00013 0.00074 -3.04801 D4 -0.04893 0.00156 -0.00213 0.00046 -0.00167 -0.05060 D5 2.21697 -0.00001 -0.01264 -0.00415 -0.01679 2.20018 D6 -2.00769 -0.00002 -0.01336 -0.00397 -0.01732 -2.02502 D7 0.12159 0.00000 -0.01236 -0.00400 -0.01635 0.10524 D8 -0.80687 0.00000 -0.00816 -0.00389 -0.01204 -0.81891 D9 1.25165 -0.00001 -0.00887 -0.00370 -0.01258 1.23908 D10 -2.90225 0.00000 -0.00787 -0.00373 -0.01160 -2.91385 D11 -1.30899 0.00605 0.00000 0.00000 0.00000 -1.30899 D12 3.02677 0.00315 0.00246 0.00053 0.00299 3.02976 D13 0.91122 0.00317 0.00516 0.00047 0.00562 0.91685 D14 1.97235 0.00299 0.00296 -0.00063 0.00233 1.97467 D15 0.02492 0.00009 0.00542 -0.00010 0.00532 0.03024 D16 -2.09062 0.00011 0.00812 -0.00016 0.00795 -2.08267 D17 0.94594 0.00058 0.00983 0.00103 0.01087 0.95681 D18 3.04265 0.00058 0.00950 0.00088 0.01038 3.05302 D19 -1.13007 0.00059 0.01006 0.00085 0.01091 -1.11916 D20 -1.07156 -0.00083 0.01014 0.00172 0.01186 -1.05970 D21 1.02514 -0.00083 0.00981 0.00156 0.01137 1.03651 D22 3.13561 -0.00082 0.01037 0.00154 0.01190 -3.13567 D23 -3.10773 0.00025 0.01152 0.00140 0.01292 -3.09481 D24 -1.01103 0.00026 0.01119 0.00124 0.01243 -0.99860 D25 1.09944 0.00026 0.01175 0.00122 0.01296 1.11241 D26 0.87681 0.00086 0.03571 0.00142 0.03714 0.91395 D27 -1.27405 0.00088 0.03681 0.00255 0.03936 -1.23469 D28 2.95376 0.00086 0.03566 0.00087 0.03653 2.99030 D29 3.08924 -0.00117 0.04091 0.00138 0.04229 3.13153 D30 0.93837 -0.00115 0.04201 0.00250 0.04451 0.98288 D31 -1.11699 -0.00116 0.04086 0.00083 0.04168 -1.07531 D32 -1.23830 0.00032 0.03703 0.00112 0.03816 -1.20015 D33 2.89402 0.00034 0.03813 0.00225 0.04038 2.93440 D34 0.83865 0.00032 0.03698 0.00057 0.03755 0.87620 D35 3.13516 -0.00001 0.01404 0.00167 0.01571 -3.13231 D36 -1.06363 -0.00001 0.01200 0.00117 0.01317 -1.05046 D37 1.02170 0.00000 0.01396 0.00153 0.01550 1.03719 D38 -0.92105 0.00001 0.01713 0.00199 0.01913 -0.90193 D39 1.16334 0.00001 0.01510 0.00149 0.01658 1.17993 D40 -3.03452 0.00002 0.01706 0.00185 0.01891 -3.01561 D41 1.08962 -0.00001 0.01726 0.00216 0.01942 1.10903 D42 -3.10917 0.00000 0.01522 0.00165 0.01688 -3.09229 D43 -1.02385 0.00001 0.01719 0.00202 0.01920 -1.00464 D44 -2.89285 0.00000 -0.02346 -0.00373 -0.02719 -2.92004 D45 -0.82899 0.00000 -0.02453 -0.00314 -0.02767 -0.85666 D46 1.31087 0.00000 -0.02251 -0.00314 -0.02565 1.28522 D47 1.24220 -0.00001 -0.02407 -0.00326 -0.02734 1.21487 D48 -2.97712 -0.00001 -0.02514 -0.00267 -0.02781 -3.00494 D49 -0.83726 -0.00001 -0.02312 -0.00268 -0.02579 -0.86306 D50 -0.82025 0.00000 -0.02475 -0.00271 -0.02745 -0.84770 D51 1.24361 0.00000 -0.02581 -0.00211 -0.02793 1.21568 D52 -2.89972 0.00000 -0.02379 -0.00212 -0.02591 -2.92563 D53 1.18860 -0.00001 -0.02971 -0.01017 -0.03989 1.14871 D54 -1.97035 -0.00001 -0.03204 -0.01005 -0.04210 -2.01245 D55 -3.03476 0.00000 -0.03072 -0.01058 -0.04131 -3.07606 D56 0.08948 0.00000 -0.03306 -0.01046 -0.04352 0.04596 D57 -0.98659 -0.00004 -0.03317 -0.01183 -0.04500 -1.03159 D58 2.13765 -0.00004 -0.03550 -0.01171 -0.04721 2.09044 D59 3.12806 -0.00001 -0.00340 0.00003 -0.00338 3.12469 D60 -0.01196 -0.00001 -0.00449 -0.00032 -0.00481 -0.01677 D61 0.00294 -0.00001 -0.00121 -0.00008 -0.00129 0.00165 D62 -3.13708 -0.00001 -0.00229 -0.00043 -0.00272 -3.13981 D63 -3.12456 0.00001 0.00346 -0.00012 0.00334 -3.12122 D64 0.01491 0.00001 0.00343 0.00008 0.00350 0.01841 D65 0.00020 0.00001 0.00118 0.00000 0.00118 0.00138 D66 3.13966 0.00001 0.00115 0.00020 0.00135 3.14101 D67 -0.00378 0.00000 0.00040 0.00013 0.00053 -0.00325 D68 3.14062 0.00000 -0.00011 -0.00010 -0.00021 3.14041 D69 3.13627 0.00000 0.00147 0.00047 0.00194 3.13821 D70 -0.00252 0.00000 0.00096 0.00024 0.00120 -0.00132 D71 0.00139 0.00001 0.00048 -0.00009 0.00039 0.00178 D72 -3.13923 0.00000 -0.00005 -0.00020 -0.00025 -3.13948 D73 3.14017 0.00001 0.00099 0.00014 0.00113 3.14130 D74 -0.00045 0.00000 0.00046 0.00003 0.00049 0.00004 D75 0.00168 -0.00001 -0.00051 0.00001 -0.00050 0.00119 D76 -3.14014 -0.00001 -0.00064 -0.00010 -0.00074 -3.14088 D77 -3.14088 0.00000 0.00002 0.00012 0.00014 -3.14073 D78 0.00049 0.00000 -0.00012 0.00001 -0.00010 0.00038 D79 -0.00250 0.00000 -0.00035 0.00004 -0.00031 -0.00281 D80 3.14120 0.00000 -0.00032 -0.00016 -0.00048 3.14073 D81 3.13933 0.00000 -0.00021 0.00014 -0.00007 3.13926 D82 -0.00016 0.00000 -0.00018 -0.00005 -0.00023 -0.00039 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.150109 0.001800 NO RMS Displacement 0.049319 0.001200 NO Predicted change in Energy=-6.590934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079791 0.192617 -0.042463 2 6 0 1.125860 -0.307970 0.631155 3 6 0 2.022406 0.281575 1.712712 4 1 0 2.720767 1.003058 1.256973 5 6 0 2.959160 -0.860333 2.208660 6 1 0 3.500353 -1.303842 1.363218 7 1 0 3.699888 -0.499708 2.927638 8 1 0 2.391911 -1.667785 2.688193 9 14 0 1.185921 1.048717 3.275358 10 6 0 -0.011953 -0.222395 4.004506 11 1 0 -0.520299 0.172215 4.892013 12 1 0 -0.780374 -0.478139 3.265922 13 1 0 0.488670 -1.153789 4.291976 14 6 0 0.257124 2.684539 3.026406 15 1 0 0.039233 3.106751 4.015129 16 1 0 0.849204 3.428587 2.480737 17 1 0 -0.694119 2.559401 2.501582 18 6 0 2.571138 1.432369 4.517912 19 6 0 3.538514 2.413143 4.223494 20 6 0 4.556002 2.731500 5.123589 21 6 0 4.630099 2.073915 6.353387 22 6 0 3.683761 1.099384 6.671222 23 6 0 2.670561 0.784661 5.762272 24 1 0 1.945574 0.020638 6.033640 25 1 0 3.733730 0.583016 7.626851 26 1 0 5.420045 2.320282 7.058381 27 1 0 5.289152 3.492596 4.867579 28 1 0 3.501509 2.943046 3.272611 29 6 0 -0.399626 1.614630 -0.120239 30 1 0 -0.482439 1.924157 -1.170796 31 1 0 -1.400525 1.736584 0.316861 32 1 0 0.275775 2.311821 0.379153 33 1 0 -0.438977 -0.496306 -0.710519 34 1 0 1.306751 -1.372291 0.466349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341123 0.000000 3 C 2.619600 1.523523 0.000000 4 H 3.052884 2.157353 1.102698 0.000000 5 C 3.803554 2.480850 1.558020 2.105888 0.000000 6 H 3.989433 2.676918 2.195454 2.437381 1.097435 7 H 4.733489 3.454883 2.213683 2.451144 1.093461 8 H 4.032800 2.771892 2.210905 3.047940 1.097133 9 Si 3.600607 2.972544 1.931341 2.536082 2.815438 10 C 4.069227 3.561100 3.105628 4.064287 3.529807 11 H 4.970873 4.592965 4.072501 4.940478 4.513665 12 H 3.483563 3.256484 3.293206 4.299746 3.904868 13 H 4.557121 3.810909 3.326443 4.341139 3.244941 14 C 3.957155 3.930272 3.258259 3.468113 4.531646 15 H 4.995785 4.928728 4.149183 4.384469 5.246623 16 H 4.174929 4.178438 3.445279 3.299020 4.787564 17 H 3.559883 3.877194 3.631847 3.953820 5.012667 18 C 5.342360 4.497164 3.081328 3.292479 3.277146 19 C 5.923841 5.111776 3.625768 3.384863 3.887268 20 C 7.291809 6.417649 4.904623 4.615876 4.893667 21 C 8.071647 7.120183 5.616797 5.546685 5.346083 22 C 7.673617 6.708645 5.292989 5.500066 4.927474 23 C 6.384164 5.468849 4.131845 4.510869 3.926506 24 H 6.358440 5.474190 4.329482 4.937876 4.053879 25 H 8.504237 7.518949 6.164133 6.463580 5.660389 26 H 9.136042 8.164372 6.654056 6.532803 6.300164 27 H 7.882627 7.051567 5.561967 5.082408 5.607736 28 H 5.501157 4.815611 3.421178 2.904464 3.986455 29 C 1.502668 2.566728 3.317075 3.465196 4.778143 30 H 2.141837 3.288776 4.157757 4.123471 5.569444 31 H 2.168936 3.265211 3.972645 4.290328 5.415693 32 H 2.169607 2.765765 2.991822 2.908851 4.539847 33 H 1.090887 2.069849 3.540558 4.012867 4.494603 34 H 2.052622 1.092090 2.191085 2.875206 2.455241 6 7 8 9 10 6 H 0.000000 7 H 1.770270 0.000000 8 H 1.765405 1.769898 0.000000 9 Si 3.814107 2.972972 3.029614 0.000000 10 C 4.525729 3.874830 3.098450 1.892693 0.000000 11 H 5.549485 4.703215 4.089424 2.508589 1.096267 12 H 4.756753 4.493067 3.436921 2.489518 1.096076 13 H 4.203615 3.549811 2.541386 2.524026 1.095791 14 C 5.402953 4.690609 4.859468 1.897512 3.078854 15 H 6.202041 5.252578 5.485622 2.469343 3.329556 16 H 5.538350 4.874179 5.328788 2.531517 4.048843 17 H 5.814990 5.370937 5.237127 2.532873 3.234582 18 C 4.278129 2.745172 3.604295 1.899987 3.110335 19 C 4.690268 3.192176 4.508416 2.880158 4.427169 20 C 5.615939 3.999480 5.474317 4.195850 5.553742 21 C 6.130852 4.384584 5.695915 4.731559 5.686733 22 C 5.829584 4.070845 5.019026 4.215882 4.745184 23 C 4.939846 3.277845 3.942347 2.908371 3.361515 24 H 5.097492 3.604944 3.773858 3.040089 2.829905 25 H 6.545823 4.822451 5.590789 5.063960 5.272590 26 H 7.018147 5.289076 6.646264 5.818586 6.730376 27 H 6.203722 4.714618 6.306604 5.034303 6.530526 28 H 4.656376 3.465677 4.778338 2.991727 4.785405 29 C 5.091950 5.528652 5.143366 3.790026 4.531939 30 H 5.718726 6.337519 6.004642 4.828882 5.622525 31 H 5.861540 6.150721 5.620989 3.989432 4.400506 32 H 4.943613 5.111167 5.064283 3.288130 4.432631 33 H 4.524469 5.510572 4.575755 4.573249 4.742239 34 H 2.370854 3.542097 2.490277 3.710312 3.947125 11 12 13 14 15 11 H 0.000000 12 H 1.770529 0.000000 13 H 1.770974 1.766285 0.000000 14 C 3.224383 3.337110 4.048214 0.000000 15 H 3.113439 3.752933 4.293115 1.096956 0.000000 16 H 4.277119 4.305177 4.940520 1.096321 1.764650 17 H 3.382755 3.133418 4.288622 1.093600 1.768678 18 C 3.359303 4.055879 3.328052 3.024430 3.076831 19 C 4.684296 5.284813 4.693532 3.503455 3.573440 20 C 5.689674 6.498432 5.685969 4.783381 4.665908 21 C 5.681432 6.731912 5.640826 5.528524 5.254546 22 C 4.658255 5.832079 4.576703 5.247784 4.936288 23 C 3.363633 4.442452 3.268028 4.113293 3.920267 24 H 2.721547 3.916610 2.556412 4.357831 4.151219 25 H 5.073938 6.365601 4.966718 6.137367 5.750050 26 H 6.677951 7.788396 6.636312 6.560889 6.231618 27 H 6.691431 7.427731 6.705583 5.418873 5.332654 28 H 5.145377 5.480792 5.186556 3.263966 3.544783 29 C 5.217068 3.998843 5.284019 3.387831 4.418177 30 H 6.310973 5.054133 6.344973 4.329161 5.344575 31 H 4.914678 3.739859 5.265439 3.314823 4.198505 32 H 5.057426 4.151237 5.231249 2.673427 3.729368 33 H 5.642863 3.991111 5.130085 4.956504 5.961749 34 H 5.030916 3.604610 3.918217 4.910547 5.853397 16 17 18 19 20 16 H 0.000000 17 H 1.771373 0.000000 18 C 3.331670 3.999711 0.000000 19 C 3.361654 4.571821 1.408693 0.000000 20 C 4.605535 5.870971 2.448320 1.395279 0.000000 21 C 5.579223 6.589339 2.831938 2.417246 1.396536 22 C 5.569566 6.219596 2.446539 2.781803 2.412421 23 C 4.590878 5.010276 1.406358 2.402735 2.784419 24 H 5.043735 5.088097 2.163734 3.396787 3.871860 25 H 6.549828 7.055517 3.426152 3.869148 3.399770 26 H 6.563213 7.629194 3.919011 3.403729 2.158493 27 H 5.041255 6.501409 3.428470 2.155179 1.087344 28 H 2.810256 4.283101 2.167605 1.089195 2.140753 29 C 3.408091 2.802367 5.510998 5.917312 7.300916 30 H 4.167765 3.732921 6.475151 6.745779 8.102898 31 H 3.550565 2.439066 5.789255 6.333531 7.718465 32 H 2.447987 2.346634 4.813673 5.043282 6.403604 33 H 5.219990 4.440724 6.333803 6.973508 8.330988 34 H 5.226426 4.858380 5.087234 5.781558 7.006327 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418963 1.397074 0.000000 24 H 3.394828 2.142778 1.087648 0.000000 25 H 2.155915 1.087363 2.155839 2.460099 0.000000 26 H 1.087074 2.157584 3.405539 4.290735 2.486948 27 H 2.157460 3.399687 3.871745 4.959204 4.300997 28 H 3.394154 3.870770 3.398163 4.310995 4.958132 29 C 8.210780 7.941251 6.687214 6.775766 8.841168 30 H 9.098010 8.918224 7.701122 7.837252 9.847503 31 H 8.539430 8.162958 6.865304 6.842690 9.007066 32 H 7.396500 7.257720 6.086476 6.325423 8.214337 33 H 9.066440 8.604260 7.294321 7.171959 9.385529 34 H 7.588030 7.089415 5.878709 5.774346 7.809369 26 27 28 29 30 26 H 0.000000 27 H 2.488186 0.000000 28 H 4.289600 2.457966 0.000000 29 C 9.268177 7.795337 5.338068 0.000000 30 H 10.134870 8.499013 6.054241 1.098332 0.000000 31 H 9.607756 8.279154 5.849952 1.098967 1.758178 32 H 8.430639 6.831848 4.379030 1.091620 1.768478 33 H 10.130011 8.935210 6.574336 2.192266 2.464221 34 H 8.602859 7.674469 5.595910 3.489628 4.092433 31 32 33 34 31 H 0.000000 32 H 1.773347 0.000000 33 H 2.639295 3.095777 0.000000 34 H 4.125141 3.826643 2.280336 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1617520 0.3340064 0.3269265 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1346273111 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.003828 -0.003191 0.002023 Rot= 1.000000 0.000125 -0.000368 -0.000384 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) = -796.929838005 A.U. after 12 cycles NFock= 12 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 0.005230763 0.002951873 -0.005882742 2 6 -0.009591285 -0.003263173 0.009671763 3 6 0.009749042 -0.005632757 -0.004870152 4 1 -0.005324300 0.005949583 0.001153842 5 6 -0.000034258 0.000056016 0.000013711 6 1 -0.000010644 0.000003345 -0.000008723 7 1 0.000004058 -0.000019728 -0.000014255 8 1 0.000020414 -0.000007268 -0.000004162 9 14 0.000012606 0.000022071 -0.000013734 10 6 0.000005722 0.000001858 -0.000017661 11 1 0.000007235 -0.000032085 0.000042836 12 1 0.000002519 0.000003779 -0.000032292 13 1 0.000003237 0.000017295 -0.000013259 14 6 -0.000064132 -0.000102537 0.000024299 15 1 0.000024486 0.000002869 0.000035434 16 1 0.000034204 0.000006378 0.000007924 17 1 0.000044087 -0.000017620 0.000069473 18 6 -0.000039935 0.000000532 -0.000072744 19 6 0.000040204 0.000007058 -0.000023551 20 6 -0.000001808 -0.000009344 -0.000013904 21 6 -0.000011630 -0.000009821 0.000024657 22 6 0.000005455 0.000013260 -0.000000743 23 6 -0.000055095 0.000021801 0.000007232 24 1 -0.000007588 -0.000003417 -0.000032258 25 1 0.000003863 -0.000013896 -0.000002851 26 1 0.000001150 -0.000007009 0.000000174 27 1 -0.000006945 0.000000630 0.000002027 28 1 -0.000008313 -0.000000465 0.000026670 29 6 0.000045292 0.000038583 -0.000112611 30 1 0.000015353 0.000016405 0.000021907 31 1 -0.000048839 -0.000019955 0.000007080 32 1 -0.000013052 0.000035998 -0.000025776 33 1 -0.000030922 -0.000008182 0.000041385 34 1 -0.000000947 -0.000002079 -0.000008996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009749042 RMS 0.002174970 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 0.006229210 RMS 0.000751786 Search for a local minimum. Step number 22 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 8 12 14 15 16 18 17 19 20 21 22 DE= -1.21D-05 DEPred=-6.59D-07 R= 1.84D+01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 9.8778D-01 5.8207D-01 Trust test= 1.84D+01 RLast= 1.94D-01 DXMaxT set to 5.87D-01 ITU= 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00011 0.00040 0.00170 0.00236 Eigenvalues --- 0.00427 0.00491 0.00738 0.01362 0.01939 Eigenvalues --- 0.02036 0.02069 0.02141 0.02184 0.02275 Eigenvalues --- 0.02372 0.02399 0.02509 0.02697 0.03116 Eigenvalues --- 0.03372 0.03492 0.03742 0.04347 0.04460 Eigenvalues --- 0.05062 0.05272 0.05320 0.05435 0.06186 Eigenvalues --- 0.06370 0.06891 0.08366 0.09736 0.11305 Eigenvalues --- 0.11731 0.12051 0.13021 0.13271 0.13446 Eigenvalues --- 0.13605 0.14001 0.14172 0.14473 0.14720 Eigenvalues --- 0.15137 0.15706 0.15913 0.15968 0.15990 Eigenvalues --- 0.16061 0.16241 0.16498 0.16838 0.17264 Eigenvalues --- 0.17927 0.18450 0.18770 0.19731 0.21563 Eigenvalues --- 0.21862 0.22093 0.23212 0.26742 0.29405 Eigenvalues --- 0.30413 0.31943 0.32694 0.33595 0.33701 Eigenvalues --- 0.33821 0.33892 0.34030 0.34105 0.34189 Eigenvalues --- 0.34317 0.34488 0.34565 0.34648 0.34813 Eigenvalues --- 0.34938 0.35111 0.35127 0.35149 0.35172 Eigenvalues --- 0.35261 0.35276 0.37897 0.40798 0.41510 Eigenvalues --- 0.45500 0.45723 0.46733 0.51496 0.60496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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-06 Eigenvector: D43 D41 D42 D40 D38 1 0.30763 0.30744 0.28331 0.24041 0.24023 D37 D35 D39 D5 D36 1 0.22588 0.22569 0.21610 0.20959 0.20156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-3.90899299D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88572 1.63171 0.11424 -1.63166 Iteration 1 RMS(Cart)= 0.08171811 RMS(Int)= 0.00093018 Iteration 2 RMS(Cart)= 0.00191998 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000691 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 2.53435 0.00004 0.00017 0.00021 0.00037 2.53473 R2 2.83963 0.00005 -0.00027 0.00139 0.00112 2.84076 R3 2.06148 0.00000 0.00004 -0.00022 -0.00019 2.06129 R4 2.87904 0.00006 -0.00067 -0.00133 -0.00201 2.87703 R5 2.06375 0.00001 0.00006 -0.00008 -0.00003 2.06372 R6 2.08380 0.00004 -0.00005 0.00044 0.00039 2.08419 R7 2.94423 -0.00003 0.00111 -0.00016 0.00094 2.94517 R8 3.64971 -0.00001 -0.00150 -0.00103 -0.00253 3.64717 R9 2.07385 0.00000 -0.00007 0.00005 -0.00002 2.07383 R10 2.06634 -0.00001 0.00028 -0.00002 0.00026 2.06660 R11 2.07328 0.00000 -0.00035 -0.00036 -0.00070 2.07258 R12 3.57667 -0.00002 0.00038 0.00252 0.00290 3.57957 R13 3.58578 -0.00013 -0.00063 -0.00417 -0.00480 3.58098 R14 3.59046 -0.00011 0.00015 -0.00127 -0.00112 3.58934 R15 2.07164 0.00002 0.00000 0.00020 0.00020 2.07185 R16 2.07128 0.00002 0.00010 0.00046 0.00056 2.07184 R17 2.07074 -0.00002 -0.00020 0.00003 -0.00017 2.07058 R18 2.07295 0.00002 0.00014 0.00047 0.00061 2.07356 R19 2.07175 0.00002 -0.00018 0.00041 0.00023 2.07198 R20 2.06661 -0.00007 0.00022 -0.00097 -0.00076 2.06585 R21 2.66204 0.00001 0.00008 0.00061 0.00068 2.66273 R22 2.65763 -0.00005 0.00019 -0.00118 -0.00099 2.65664 R23 2.63670 -0.00001 0.00001 -0.00055 -0.00054 2.63616 R24 2.05828 -0.00002 0.00017 0.00019 0.00036 2.05864 R25 2.63907 0.00002 -0.00009 0.00081 0.00072 2.63979 R26 2.05478 0.00000 -0.00001 -0.00005 -0.00006 2.05472 R27 2.63634 0.00000 0.00003 -0.00080 -0.00077 2.63557 R28 2.05427 0.00000 -0.00001 0.00002 0.00001 2.05428 R29 2.64009 0.00000 0.00003 0.00063 0.00066 2.64075 R30 2.05482 0.00000 0.00000 0.00010 0.00010 2.05492 R31 2.05536 0.00000 0.00013 -0.00069 -0.00055 2.05481 R32 2.07555 -0.00002 0.00026 -0.00039 -0.00012 2.07542 R33 2.07675 0.00004 -0.00030 0.00029 0.00000 2.07674 R34 2.06286 0.00000 -0.00022 0.00144 0.00122 2.06408 A1 2.24987 0.00017 -0.00012 -0.00280 -0.00295 2.24692 A2 2.02951 -0.00008 -0.00009 0.00004 -0.00009 2.02942 A3 1.99787 -0.00008 -0.00030 0.00179 0.00145 1.99932 A4 2.30654 0.00025 0.00043 -0.00508 -0.00465 2.30189 A5 2.00112 0.00025 -0.00054 0.00175 0.00121 2.00233 A6 1.96793 -0.00016 -0.00023 0.00312 0.00289 1.97083 A7 1.90972 0.00008 0.00115 0.00018 0.00133 1.91105 A8 1.87149 0.00085 -0.00080 0.00114 0.00035 1.87184 A9 2.06373 -0.00055 0.00466 0.00174 0.00640 2.07014 A10 1.80320 0.00217 -0.00265 -0.00226 -0.00493 1.79827 A11 1.92709 -0.00177 0.00014 -0.00232 -0.00221 1.92488 A12 1.86918 -0.00029 -0.00368 0.00111 -0.00258 1.86660 A13 1.92567 -0.00002 0.00002 -0.00120 -0.00119 1.92448 A14 1.95506 0.00003 0.00021 0.00082 0.00103 1.95609 A15 1.94730 0.00002 -0.00070 0.00149 0.00079 1.94809 A16 1.88154 -0.00001 -0.00046 -0.00091 -0.00137 1.88017 A17 1.86948 -0.00001 0.00018 0.00024 0.00042 1.86990 A18 1.88134 -0.00002 0.00077 -0.00052 0.00025 1.88158 A19 1.89553 -0.00006 0.00090 0.00036 0.00127 1.89680 A20 2.03563 0.00011 0.00423 0.00214 0.00638 2.04201 A21 1.86876 0.00000 -0.00419 0.00129 -0.00290 1.86586 A22 1.89623 -0.00002 -0.00381 -0.00063 -0.00445 1.89178 A23 1.92313 0.00004 0.00150 0.00048 0.00197 1.92510 A24 1.84273 -0.00007 0.00141 -0.00373 -0.00232 1.84041 A25 1.94294 0.00004 -0.00157 0.00141 -0.00016 1.94278 A26 1.91857 -0.00003 0.00060 -0.00111 -0.00051 1.91807 A27 1.96357 -0.00002 0.00128 0.00194 0.00322 1.96680 A28 1.88013 0.00001 -0.00153 0.00027 -0.00126 1.87887 A29 1.88118 -0.00002 0.00003 -0.00063 -0.00060 1.88057 A30 1.87417 0.00002 0.00116 -0.00206 -0.00091 1.87326 A31 1.88682 -0.00003 -0.00168 -0.00300 -0.00468 1.88213 A32 1.96712 -0.00002 0.00082 -0.00215 -0.00134 1.96578 A33 1.97152 -0.00001 0.00120 0.00288 0.00408 1.97559 A34 1.86991 0.00001 -0.00041 -0.00089 -0.00131 1.86860 A35 1.87950 0.00002 -0.00064 0.00327 0.00264 1.88213 A36 1.88447 0.00004 0.00056 -0.00004 0.00052 1.88499 A37 2.09968 0.00008 -0.00173 0.00072 -0.00102 2.09866 A38 2.13790 -0.00010 0.00182 -0.00087 0.00094 2.13884 A39 2.04545 0.00002 -0.00013 0.00023 0.00010 2.04555 A40 2.12329 -0.00002 0.00021 -0.00040 -0.00019 2.12310 A41 2.09192 0.00001 0.00012 -0.00024 -0.00012 2.09180 A42 2.06798 0.00001 -0.00033 0.00063 0.00030 2.06828 A43 2.09363 0.00000 -0.00010 0.00012 0.00002 2.09364 A44 2.09384 -0.00001 0.00007 0.00007 0.00014 2.09398 A45 2.09572 0.00000 0.00003 -0.00019 -0.00016 2.09556 A46 2.08697 0.00000 -0.00003 0.00009 0.00006 2.08703 A47 2.09779 0.00000 0.00013 -0.00009 0.00003 2.09782 A48 2.09843 0.00000 -0.00010 0.00000 -0.00009 2.09834 A49 2.09565 0.00000 0.00019 -0.00032 -0.00013 2.09552 A50 2.09529 0.00000 -0.00006 0.00026 0.00020 2.09549 A51 2.09225 0.00000 -0.00013 0.00006 -0.00006 2.09218 A52 2.12138 0.00000 -0.00014 0.00029 0.00015 2.12153 A53 2.09112 -0.00003 0.00059 -0.00138 -0.00079 2.09033 A54 2.07069 0.00003 -0.00045 0.00109 0.00064 2.07133 A55 1.91798 0.00000 -0.00096 0.00170 0.00074 1.91872 A56 1.95520 -0.00004 0.00079 0.00268 0.00346 1.95866 A57 1.96418 0.00006 0.00009 -0.00083 -0.00074 1.96344 A58 1.85510 0.00001 -0.00048 0.00072 0.00024 1.85535 A59 1.87994 -0.00004 0.00010 -0.00121 -0.00111 1.87883 A60 1.88670 0.00001 0.00042 -0.00316 -0.00274 1.88396 D1 0.21794 -0.00150 0.00608 0.01303 0.01911 0.23705 D2 -3.06783 0.00166 0.00289 0.01146 0.01435 -3.05348 D3 -3.04801 -0.00152 0.00059 0.00300 0.00358 -3.04443 D4 -0.05060 0.00164 -0.00260 0.00142 -0.00117 -0.05177 D5 2.20018 -0.00001 -0.01499 -0.02108 -0.03608 2.16411 D6 -2.02502 -0.00003 -0.01572 -0.01740 -0.03312 -2.05814 D7 0.10524 -0.00001 -0.01452 -0.02017 -0.03469 0.07055 D8 -0.81891 0.00001 -0.00959 -0.01110 -0.02069 -0.83960 D9 1.23908 -0.00001 -0.01031 -0.00743 -0.01774 1.22134 D10 -2.91385 0.00002 -0.00912 -0.01019 -0.01931 -2.93316 D11 -1.30899 0.00623 0.00000 0.00000 0.00000 -1.30900 D12 3.02976 0.00324 0.00294 0.00198 0.00492 3.03468 D13 0.91685 0.00332 0.00527 -0.00162 0.00365 0.92049 D14 1.97467 0.00309 0.00317 0.00163 0.00478 1.97946 D15 0.03024 0.00010 0.00610 0.00360 0.00970 0.03995 D16 -2.08267 0.00017 0.00843 0.00000 0.00843 -2.07424 D17 0.95681 0.00058 0.01265 0.00048 0.01314 0.96994 D18 3.05302 0.00058 0.01222 -0.00094 0.01127 3.06430 D19 -1.11916 0.00059 0.01286 0.00002 0.01288 -1.10628 D20 -1.05970 -0.00086 0.01290 0.00084 0.01374 -1.04596 D21 1.03651 -0.00086 0.01246 -0.00059 0.01188 1.04839 D22 -3.13567 -0.00085 0.01311 0.00038 0.01349 -3.12218 D23 -3.09481 0.00026 0.01553 0.00404 0.01955 -3.07526 D24 -0.99860 0.00026 0.01509 0.00261 0.01769 -0.98091 D25 1.11241 0.00027 0.01574 0.00357 0.01930 1.13170 D26 0.91395 0.00086 0.04309 0.02296 0.06605 0.98000 D27 -1.23469 0.00085 0.04437 0.02193 0.06629 -1.16840 D28 2.99030 0.00087 0.04303 0.02443 0.06746 3.05776 D29 3.13153 -0.00120 0.04892 0.02253 0.07145 -3.08021 D30 0.98288 -0.00120 0.05020 0.02151 0.07169 1.05457 D31 -1.07531 -0.00118 0.04886 0.02401 0.07286 -1.00245 D32 -1.20015 0.00034 0.04393 0.01935 0.06330 -1.13684 D33 2.93440 0.00034 0.04521 0.01833 0.06354 2.99794 D34 0.87620 0.00036 0.04387 0.02083 0.06471 0.94091 D35 -3.13231 -0.00005 0.01714 -0.01257 0.00458 -3.12774 D36 -1.05046 -0.00003 0.01464 -0.01205 0.00259 -1.04787 D37 1.03719 -0.00004 0.01733 -0.01414 0.00320 1.04039 D38 -0.90193 0.00003 0.02048 -0.01005 0.01043 -0.89150 D39 1.17993 0.00006 0.01797 -0.00953 0.00843 1.18836 D40 -3.01561 0.00004 0.02066 -0.01162 0.00904 -3.00656 D41 1.10903 -0.00004 0.02083 -0.01461 0.00622 1.11525 D42 -3.09229 -0.00001 0.01832 -0.01409 0.00422 -3.08807 D43 -1.00464 -0.00003 0.02101 -0.01618 0.00483 -0.99981 D44 -2.92004 0.00000 -0.02704 -0.01744 -0.04449 -2.96453 D45 -0.85666 -0.00001 -0.02814 -0.02177 -0.04992 -0.90658 D46 1.28522 0.00001 -0.02585 -0.02127 -0.04713 1.23809 D47 1.21487 0.00002 -0.02822 -0.01898 -0.04719 1.16768 D48 -3.00494 0.00000 -0.02932 -0.02331 -0.05262 -3.05756 D49 -0.86306 0.00002 -0.02703 -0.02280 -0.04983 -0.91289 D50 -0.84770 0.00002 -0.02883 -0.01724 -0.04607 -0.89377 D51 1.21568 0.00000 -0.02993 -0.02157 -0.05150 1.16418 D52 -2.92563 0.00002 -0.02764 -0.02106 -0.04871 -2.97433 D53 1.14871 0.00003 -0.03475 -0.02319 -0.05794 1.09077 D54 -2.01245 0.00002 -0.03743 -0.01870 -0.05613 -2.06858 D55 -3.07606 -0.00002 -0.03530 -0.02174 -0.05703 -3.13310 D56 0.04596 -0.00003 -0.03797 -0.01726 -0.05523 -0.00926 D57 -1.03159 -0.00006 -0.03825 -0.02432 -0.06257 -1.09415 D58 2.09044 -0.00007 -0.04092 -0.01983 -0.06076 2.02968 D59 3.12469 -0.00001 -0.00404 0.00562 0.00158 3.12627 D60 -0.01677 0.00000 -0.00544 0.00774 0.00230 -0.01447 D61 0.00165 0.00000 -0.00152 0.00138 -0.00014 0.00151 D62 -3.13981 0.00001 -0.00292 0.00350 0.00058 -3.13923 D63 -3.12122 0.00001 0.00404 -0.00679 -0.00275 -3.12397 D64 0.01841 0.00001 0.00397 -0.00613 -0.00216 0.01625 D65 0.00138 0.00000 0.00143 -0.00243 -0.00100 0.00038 D66 3.14101 0.00000 0.00135 -0.00177 -0.00042 3.14059 D67 -0.00325 0.00000 0.00058 0.00075 0.00133 -0.00192 D68 3.14041 0.00000 -0.00009 0.00135 0.00126 -3.14151 D69 3.13821 -0.00001 0.00196 -0.00134 0.00062 3.13883 D70 -0.00132 0.00000 0.00129 -0.00074 0.00055 -0.00076 D71 0.00178 0.00000 0.00051 -0.00188 -0.00138 0.00041 D72 -3.13948 0.00000 -0.00004 -0.00012 -0.00016 -3.13964 D73 3.14130 0.00000 0.00118 -0.00249 -0.00131 3.14000 D74 0.00004 0.00000 0.00063 -0.00072 -0.00009 -0.00005 D75 0.00119 0.00000 -0.00060 0.00086 0.00025 0.00144 D76 -3.14088 0.00000 -0.00070 0.00095 0.00024 -3.14064 D77 -3.14073 0.00000 -0.00005 -0.00091 -0.00096 3.14149 D78 0.00038 0.00000 -0.00016 -0.00082 -0.00097 -0.00059 D79 -0.00281 0.00000 -0.00039 0.00135 0.00096 -0.00185 D80 3.14073 0.00000 -0.00032 0.00070 0.00038 3.14111 D81 3.13926 0.00000 -0.00029 0.00126 0.00097 3.14023 D82 -0.00039 0.00000 -0.00022 0.00062 0.00040 0.00000 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.276833 0.001800 NO RMS Displacement 0.081820 0.001200 NO Predicted change in Energy=-3.307448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104818 0.264809 -0.066540 2 6 0 1.121984 -0.284122 0.614039 3 6 0 2.008951 0.255901 1.727390 4 1 0 2.736383 0.969315 1.305157 5 6 0 2.910175 -0.919809 2.211620 6 1 0 3.467936 -1.343980 1.367035 7 1 0 3.637042 -0.598129 2.962716 8 1 0 2.315428 -1.732113 2.646733 9 14 0 1.170284 1.004887 3.296007 10 6 0 0.014069 -0.295213 4.045005 11 1 0 -0.497521 0.091467 4.934270 12 1 0 -0.754366 -0.575957 3.315125 13 1 0 0.539875 -1.211944 4.334309 14 6 0 0.192982 2.611831 3.064647 15 1 0 -0.059546 2.997966 4.060214 16 1 0 0.774477 3.389756 2.555836 17 1 0 -0.740392 2.472439 2.512860 18 6 0 2.562035 1.430433 4.516517 19 6 0 3.538487 2.386846 4.174097 20 6 0 4.562726 2.734775 5.054941 21 6 0 4.636000 2.131491 6.312738 22 6 0 3.681168 1.182748 6.677881 23 6 0 2.660000 0.838886 5.788070 24 1 0 1.927838 0.096209 6.095826 25 1 0 3.730174 0.708854 7.655376 26 1 0 5.431455 2.401029 7.002915 27 1 0 5.302066 3.476512 4.762624 28 1 0 3.502417 2.873910 3.200326 29 6 0 -0.314527 1.706976 -0.130594 30 1 0 -0.335945 2.044653 -1.175441 31 1 0 -1.327889 1.863130 0.264927 32 1 0 0.365073 2.364508 0.416064 33 1 0 -0.422194 -0.391693 -0.760142 34 1 0 1.273121 -1.349727 0.428912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341320 0.000000 3 C 2.616102 1.522461 0.000000 4 H 3.050084 2.157552 1.102904 0.000000 5 C 3.803073 2.480725 1.558519 2.102539 0.000000 6 H 3.994234 2.682125 2.195020 2.427001 1.097425 7 H 4.732617 3.455489 2.214967 2.452666 1.093598 8 H 4.029435 2.766376 2.211633 3.045446 1.096761 9 Si 3.604117 2.976043 1.930000 2.533262 2.812040 10 C 4.150501 3.605430 3.107188 4.064085 3.484085 11 H 5.039936 4.629067 4.073514 4.939556 4.477487 12 H 3.588975 3.301776 3.293753 4.314298 3.842502 13 H 4.662354 3.878159 3.332984 4.331085 3.195227 14 C 3.914156 3.905773 3.261350 3.501792 4.536879 15 H 4.952501 4.903493 4.152068 4.418482 5.252191 16 H 4.134076 4.169977 3.468615 3.357351 4.822037 17 H 3.498759 3.830482 3.617857 3.975663 4.992468 18 C 5.329260 4.499198 3.076468 3.248979 3.310195 19 C 5.854582 5.064344 3.587030 3.299028 3.896160 20 C 7.225182 6.377622 4.872287 4.529157 4.916440 21 C 8.044333 7.117490 5.607552 5.480426 5.395190 22 C 7.688960 6.743242 5.306856 5.459335 4.996265 23 C 6.413655 5.513369 4.153656 4.485460 3.993318 24 H 6.428575 5.553741 4.372106 4.936250 4.133320 25 H 8.542152 7.574238 6.189409 6.432786 5.741029 26 H 9.105696 8.160840 6.644266 6.463565 6.351482 27 H 7.787635 6.987576 5.516302 4.982254 5.617509 28 H 5.387346 4.725305 3.354691 2.793914 3.964921 29 C 1.503263 2.565641 3.310026 3.451605 4.773330 30 H 2.142844 3.278870 4.138188 4.092544 5.549552 31 H 2.171900 3.276347 3.982020 4.289439 5.430981 32 H 2.170110 2.761766 2.977941 2.891394 4.526401 33 H 1.090789 2.069886 3.538030 4.011783 4.496106 34 H 2.053565 1.092075 2.192153 2.878696 2.458216 6 7 8 9 10 6 H 0.000000 7 H 1.769488 0.000000 8 H 1.765374 1.769866 0.000000 9 Si 3.810159 2.960682 3.037117 0.000000 10 C 4.494511 3.793289 3.052228 1.894226 0.000000 11 H 5.523633 4.632190 4.058442 2.509944 1.096375 12 H 4.713040 4.405581 3.347698 2.490725 1.096373 13 H 4.170814 3.442453 2.504212 2.527811 1.095702 14 C 5.408849 4.709117 4.852759 1.894971 3.073112 15 H 6.208771 5.272681 5.478328 2.463506 3.294037 16 H 5.574605 4.925754 5.349423 2.528263 4.046584 17 H 5.795515 5.365882 5.199444 2.533321 3.252165 18 C 4.293863 2.772184 3.682201 1.899396 3.113247 19 C 4.669437 3.222924 4.560103 2.879104 4.430760 20 C 5.606734 4.042592 5.550036 4.194642 5.557975 21 C 6.156562 4.435245 5.809654 4.730865 5.691551 22 C 5.885143 4.120185 5.158664 4.215833 4.750160 23 C 4.996320 3.316964 4.073912 2.908124 3.365324 24 H 5.177596 3.635913 3.922910 3.039501 2.832241 25 H 6.620130 4.872159 5.748593 5.064066 5.277534 26 H 7.045824 5.342104 6.765264 5.817899 6.735505 27 H 6.175047 4.755490 6.366064 5.033043 6.534815 28 H 4.599211 3.482763 4.788617 2.990191 4.788047 29 C 5.085101 5.522407 5.143690 3.799894 4.642453 30 H 5.693552 6.316112 5.991891 4.831531 5.731539 31 H 5.873681 6.163311 5.645576 4.020559 4.555029 32 H 4.927980 5.095924 5.055895 3.284967 4.512929 33 H 4.534848 5.511777 4.571444 4.575890 4.825875 34 H 2.386906 3.545869 2.480192 3.711471 3.971566 11 12 13 14 15 11 H 0.000000 12 H 1.770043 0.000000 13 H 1.770600 1.765863 0.000000 14 C 3.213180 3.334997 4.043962 0.000000 15 H 3.066518 3.716297 4.261194 1.097281 0.000000 16 H 4.260709 4.317495 4.938992 1.096445 1.764157 17 H 3.404591 3.152228 4.304815 1.093200 1.770321 18 C 3.365744 4.058012 3.332340 3.019278 3.088374 19 C 4.704890 5.286268 4.687071 3.531841 3.651339 20 C 5.710319 6.500721 5.681482 4.803233 4.735414 21 C 5.693409 6.735874 5.645439 5.524602 5.279469 22 C 4.657523 5.837391 4.592887 5.221607 4.913262 23 C 3.355227 4.446924 3.288503 4.080017 3.878536 24 H 2.689164 3.921521 2.596276 4.304199 4.063694 25 H 5.065470 6.371782 4.989685 6.099823 5.703262 26 H 6.690749 7.792729 6.640978 6.557133 6.258347 27 H 6.717381 7.429545 6.696532 5.452847 5.428561 28 H 5.171852 5.480416 5.172695 3.322567 3.666385 29 C 5.319418 4.156709 5.402357 3.359448 4.392556 30 H 6.416355 5.216116 6.459863 4.310429 5.328911 31 H 5.062713 3.947377 5.431804 3.272924 4.159417 32 H 5.130786 4.278321 5.307938 2.665665 3.723090 33 H 5.715369 4.092932 5.248983 4.901898 5.903993 34 H 5.050788 3.611045 3.976023 4.879317 5.819346 16 17 18 19 20 16 H 0.000000 17 H 1.771481 0.000000 18 C 3.298269 4.000805 0.000000 19 C 3.356241 4.590844 1.409055 0.000000 20 C 4.585342 5.886770 2.448260 1.394993 0.000000 21 C 5.532531 6.592489 2.831823 2.417338 1.396916 22 C 5.505542 6.209742 2.446488 2.781931 2.412440 23 C 4.528738 4.995814 1.405834 2.402671 2.784285 24 H 4.970837 5.059997 2.162539 3.396211 3.871447 25 H 6.475236 7.038583 3.426026 3.869328 3.399964 26 H 6.514717 7.632653 3.918903 3.403783 2.158860 27 H 5.037510 6.525405 3.428525 2.154982 1.087312 28 H 2.850109 4.316853 2.168019 1.089387 2.140844 29 C 3.351803 2.784806 5.472360 5.817071 7.192618 30 H 4.118831 3.734990 6.416693 6.614067 7.955559 31 H 3.463927 2.402002 5.778819 6.263985 7.642208 32 H 2.407772 2.372816 4.744771 4.918726 6.267102 33 H 5.169824 4.360854 6.330000 6.910426 8.272812 34 H 5.218730 4.796460 5.108728 5.755022 6.993197 21 22 23 24 25 21 C 0.000000 22 C 1.394685 0.000000 23 C 2.418818 1.397423 0.000000 24 H 3.394637 2.143250 1.087356 0.000000 25 H 2.155711 1.087416 2.156157 2.460883 0.000000 26 H 1.087080 2.157164 3.405452 4.290727 2.486668 27 H 2.157679 3.399540 3.871579 4.958759 4.301022 28 H 3.394599 3.871094 3.398148 4.310318 4.958509 29 C 8.136612 7.911746 6.680716 6.811100 8.830469 30 H 8.988916 8.863112 7.675940 7.860819 9.813308 31 H 8.498000 8.165755 6.888936 6.908050 9.029678 32 H 7.284633 7.183550 6.037603 6.312457 8.153080 33 H 9.054138 8.639481 7.341207 7.263952 9.448508 34 H 7.618874 7.159730 5.952649 5.885006 7.905482 26 27 28 29 30 26 H 0.000000 27 H 2.488435 0.000000 28 H 4.290045 2.458179 0.000000 29 C 9.186129 7.656433 5.198637 0.000000 30 H 10.013762 8.312522 5.879458 1.098267 0.000000 31 H 9.559213 8.172429 5.741959 1.098965 1.758284 32 H 8.310004 6.671060 4.225462 1.092264 1.768226 33 H 10.115807 8.844835 6.461582 2.193703 2.472993 34 H 8.635822 7.635840 5.521739 3.489571 4.084711 31 32 33 34 31 H 0.000000 32 H 1.772101 0.000000 33 H 2.637286 3.098370 0.000000 34 H 4.136979 3.823644 2.281616 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1405585 0.3345532 0.3295503 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1018760885 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.007112 -0.010657 0.003256 Rot= 0.999999 0.000392 -0.000577 -0.000967 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) = -796.929801191 A.U. after 12 cycles NFock= 12 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 0.005894075 0.003316054 -0.006374008 2 6 -0.010788441 -0.002983537 0.009762605 3 6 0.010724586 -0.005974533 -0.004790460 4 1 -0.005514099 0.006187983 0.001103355 5 6 -0.000003443 -0.000018099 -0.000014412 6 1 0.000013159 -0.000051389 0.000037446 7 1 -0.000003834 0.000144948 0.000073093 8 1 -0.000035616 -0.000068368 -0.000014601 9 14 -0.000134307 -0.000390572 0.000332525 10 6 0.000101005 -0.000008027 -0.000325476 11 1 0.000007279 0.000013038 -0.000047345 12 1 -0.000016035 0.000186302 0.000007430 13 1 0.000153377 0.000149736 0.000034368 14 6 0.000030996 0.000456154 0.000088671 15 1 -0.000163292 0.000003127 -0.000116975 16 1 -0.000097654 -0.000051373 0.000026762 17 1 -0.000268264 0.000002043 0.000239906 18 6 0.000500444 -0.000134348 -0.000462010 19 6 -0.000221643 -0.000053434 -0.000030074 20 6 0.000058811 0.000011059 0.000249373 21 6 0.000071819 0.000253464 -0.000169120 22 6 -0.000305278 -0.000139257 0.000013415 23 6 0.000166449 -0.000015730 0.000173663 24 1 -0.000071135 -0.000228825 0.000098180 25 1 -0.000002831 0.000009372 -0.000031352 26 1 0.000034391 -0.000029307 -0.000037280 27 1 0.000033536 -0.000013139 -0.000013381 28 1 0.000055630 -0.000093607 0.000130030 29 6 0.000189337 0.000251045 0.000601691 30 1 -0.000030491 -0.000182544 -0.000156753 31 1 -0.000037908 -0.000287935 -0.000195886 32 1 -0.000142526 -0.000305868 -0.000368896 33 1 -0.000161410 0.000068405 -0.000052942 34 1 -0.000036686 -0.000022840 0.000228459 ------------------------------------------------------------------- Cartesian Forces: Max 0.010788441 RMS 0.002329287 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 0.006526812 RMS 0.000820999 Search for a local minimum. Step number 23 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 17 19 20 21 22 23 DE= 3.68D-05 DEPred=-3.31D-06 R=-1.11D+01 Trust test=-1.11D+01 RLast= 3.02D-01 DXMaxT set to 2.94D-01 ITU= -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00038 0.00118 0.00186 0.00222 Eigenvalues --- 0.00305 0.00691 0.01234 0.01675 0.01842 Eigenvalues --- 0.02055 0.02088 0.02146 0.02214 0.02263 Eigenvalues --- 0.02376 0.02428 0.02458 0.02569 0.03108 Eigenvalues --- 0.03295 0.03602 0.03764 0.04256 0.04707 Eigenvalues --- 0.05053 0.05263 0.05340 0.05452 0.06166 Eigenvalues --- 0.06561 0.06901 0.07798 0.09440 0.11510 Eigenvalues --- 0.11915 0.12710 0.13220 0.13435 0.13562 Eigenvalues --- 0.13936 0.14149 0.14440 0.14554 0.14819 Eigenvalues --- 0.15166 0.15826 0.15922 0.15946 0.16017 Eigenvalues --- 0.16067 0.16203 0.16517 0.16865 0.17265 Eigenvalues --- 0.17754 0.18696 0.19374 0.19724 0.21591 Eigenvalues --- 0.21841 0.22072 0.23050 0.25334 0.27483 Eigenvalues --- 0.30775 0.32430 0.33183 0.33596 0.33820 Eigenvalues --- 0.33853 0.34015 0.34018 0.34157 0.34204 Eigenvalues --- 0.34291 0.34420 0.34484 0.34625 0.34698 Eigenvalues --- 0.34843 0.35113 0.35130 0.35158 0.35211 Eigenvalues --- 0.35256 0.35383 0.36362 0.41506 0.41733 Eigenvalues --- 0.44510 0.45545 0.45834 0.46749 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 Eigenvalue 1 is 1.29D-05 Eigenvector: D57 D58 D55 D53 D56 1 0.31947 0.29921 0.28060 0.26775 0.26034 D54 D44 D47 D50 D46 1 0.24749 0.18971 0.18219 0.16478 0.14817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.36146766D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.06584 0.09727 1.62161 0.11512 -0.89983 Iteration 1 RMS(Cart)= 0.07222381 RMS(Int)= 0.00074640 Iteration 2 RMS(Cart)= 0.00149991 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53473 0.00015 -0.00029 -0.00002 -0.00031 2.53441 R2 2.84076 -0.00051 -0.00102 -0.00002 -0.00104 2.83971 R3 2.06129 0.00007 0.00018 0.00004 0.00021 2.06151 R4 2.87703 0.00052 0.00184 0.00003 0.00187 2.87890 R5 2.06372 -0.00002 0.00007 -0.00001 0.00006 2.06378 R6 2.08419 -0.00006 -0.00034 -0.00004 -0.00038 2.08381 R7 2.94517 0.00001 -0.00092 0.00017 -0.00075 2.94442 R8 3.64717 0.00014 0.00206 -0.00003 0.00203 3.64920 R9 2.07383 -0.00001 0.00001 -0.00002 0.00000 2.07383 R10 2.06660 0.00009 -0.00022 0.00007 -0.00015 2.06645 R11 2.07258 0.00007 0.00067 -0.00009 0.00058 2.07316 R12 3.57957 -0.00052 -0.00275 0.00013 -0.00262 3.57694 R13 3.58098 0.00058 0.00444 0.00015 0.00459 3.58557 R14 3.58934 0.00009 0.00093 -0.00006 0.00086 3.59020 R15 2.07185 -0.00003 -0.00022 0.00005 -0.00018 2.07167 R16 2.07184 -0.00004 -0.00051 -0.00002 -0.00054 2.07131 R17 2.07058 -0.00005 0.00016 -0.00012 0.00003 2.07061 R18 2.07356 -0.00007 -0.00061 0.00001 -0.00060 2.07296 R19 2.07198 -0.00010 -0.00012 -0.00007 -0.00020 2.07178 R20 2.06585 0.00011 0.00058 0.00010 0.00068 2.06653 R21 2.66273 -0.00015 -0.00062 -0.00010 -0.00071 2.66202 R22 2.65664 0.00027 0.00100 0.00006 0.00106 2.65770 R23 2.63616 0.00011 0.00051 0.00007 0.00058 2.63673 R24 2.05864 -0.00016 -0.00036 -0.00004 -0.00040 2.05824 R25 2.63979 -0.00018 -0.00071 -0.00007 -0.00077 2.63901 R26 2.05472 0.00002 0.00006 0.00000 0.00007 2.05479 R27 2.63557 0.00021 0.00076 0.00007 0.00083 2.63640 R28 2.05428 -0.00001 -0.00002 0.00000 -0.00002 2.05427 R29 2.64075 -0.00016 -0.00065 -0.00006 -0.00070 2.64005 R30 2.05492 -0.00003 -0.00009 -0.00001 -0.00010 2.05482 R31 2.05481 0.00023 0.00053 0.00003 0.00056 2.05537 R32 2.07542 0.00009 0.00009 0.00010 0.00019 2.07562 R33 2.07674 -0.00008 0.00002 -0.00007 -0.00005 2.07669 R34 2.06408 -0.00046 -0.00121 -0.00009 -0.00130 2.06278 A1 2.24692 0.00070 0.00330 0.00001 0.00331 2.25023 A2 2.02942 -0.00018 -0.00018 0.00017 -0.00001 2.02941 A3 1.99932 -0.00051 -0.00164 -0.00020 -0.00184 1.99748 A4 2.30189 0.00161 0.00485 -0.00029 0.00457 2.30646 A5 2.00233 -0.00024 -0.00177 0.00014 -0.00162 2.00071 A6 1.97083 -0.00099 -0.00265 0.00002 -0.00263 1.96820 A7 1.91105 -0.00008 -0.00069 -0.00015 -0.00083 1.91022 A8 1.87184 0.00089 -0.00056 0.00022 -0.00034 1.87150 A9 2.07014 -0.00013 -0.00585 0.00040 -0.00544 2.06470 A10 1.79827 0.00238 0.00466 -0.00090 0.00375 1.80203 A11 1.92488 -0.00170 0.00157 0.00027 0.00185 1.92674 A12 1.86660 -0.00089 0.00236 -0.00004 0.00232 1.86892 A13 1.92448 0.00014 0.00118 -0.00010 0.00108 1.92556 A14 1.95609 -0.00021 -0.00088 -0.00026 -0.00114 1.95496 A15 1.94809 0.00002 -0.00089 0.00036 -0.00053 1.94756 A16 1.88017 0.00004 0.00127 -0.00005 0.00122 1.88139 A17 1.86990 -0.00006 -0.00049 0.00003 -0.00046 1.86944 A18 1.88158 0.00008 -0.00014 0.00003 -0.00011 1.88147 A19 1.89680 -0.00014 -0.00098 0.00045 -0.00054 1.89626 A20 2.04201 0.00054 -0.00654 0.00021 -0.00633 2.03568 A21 1.86586 -0.00035 0.00254 -0.00031 0.00223 1.86809 A22 1.89178 -0.00031 0.00497 -0.00096 0.00400 1.89578 A23 1.92510 0.00011 -0.00149 -0.00025 -0.00174 1.92337 A24 1.84041 0.00016 0.00154 0.00086 0.00241 1.84282 A25 1.94278 0.00000 0.00026 -0.00049 -0.00023 1.94255 A26 1.91807 -0.00009 0.00059 0.00023 0.00082 1.91888 A27 1.96680 -0.00021 -0.00329 0.00045 -0.00284 1.96396 A28 1.87887 0.00001 0.00122 -0.00033 0.00089 1.87976 A29 1.88057 0.00008 0.00054 -0.00012 0.00042 1.88099 A30 1.87326 0.00022 0.00089 0.00025 0.00113 1.87440 A31 1.88213 0.00013 0.00431 0.00011 0.00442 1.88655 A32 1.96578 0.00008 0.00065 0.00054 0.00119 1.96697 A33 1.97559 0.00005 -0.00337 -0.00059 -0.00395 1.97164 A34 1.86860 -0.00004 0.00110 0.00011 0.00121 1.86981 A35 1.88213 -0.00024 -0.00234 -0.00038 -0.00272 1.87942 A36 1.88499 0.00001 -0.00026 0.00020 -0.00006 1.88493 A37 2.09866 0.00025 0.00044 0.00028 0.00071 2.09937 A38 2.13884 -0.00024 -0.00036 -0.00029 -0.00065 2.13819 A39 2.04555 -0.00001 -0.00011 0.00001 -0.00010 2.04545 A40 2.12310 0.00003 0.00019 0.00000 0.00019 2.12329 A41 2.09180 0.00001 0.00000 0.00003 0.00003 2.09183 A42 2.06828 -0.00004 -0.00019 -0.00003 -0.00022 2.06806 A43 2.09364 0.00000 -0.00003 0.00000 -0.00002 2.09362 A44 2.09398 0.00000 -0.00013 -0.00004 -0.00017 2.09381 A45 2.09556 0.00000 0.00016 0.00004 0.00019 2.09576 A46 2.08703 0.00001 -0.00004 0.00000 -0.00004 2.08699 A47 2.09782 -0.00003 -0.00004 0.00002 -0.00002 2.09780 A48 2.09834 0.00002 0.00008 -0.00002 0.00006 2.09840 A49 2.09552 0.00001 0.00014 -0.00001 0.00012 2.09564 A50 2.09549 0.00000 -0.00021 -0.00001 -0.00022 2.09527 A51 2.09218 -0.00001 0.00008 0.00002 0.00010 2.09228 A52 2.12153 -0.00004 -0.00016 0.00000 -0.00016 2.12137 A53 2.09033 0.00010 0.00072 0.00000 0.00072 2.09105 A54 2.07133 -0.00006 -0.00056 0.00000 -0.00056 2.07076 A55 1.91872 -0.00032 -0.00084 -0.00025 -0.00109 1.91763 A56 1.95866 -0.00028 -0.00333 -0.00018 -0.00351 1.95515 A57 1.96344 0.00009 0.00091 0.00022 0.00114 1.96458 A58 1.85535 0.00011 -0.00026 -0.00006 -0.00032 1.85503 A59 1.87883 0.00011 0.00107 -0.00009 0.00097 1.87980 A60 1.88396 0.00031 0.00258 0.00035 0.00293 1.88688 D1 0.23705 -0.00159 -0.01752 0.00118 -0.01634 0.22071 D2 -3.05348 0.00173 -0.01377 0.00010 -0.01368 -3.06716 D3 -3.04443 -0.00159 -0.00324 0.00091 -0.00232 -3.04675 D4 -0.05177 0.00174 0.00051 -0.00017 0.00034 -0.05143 D5 2.16411 0.00010 0.03593 -0.00606 0.02986 2.19397 D6 -2.05814 -0.00014 0.03297 -0.00641 0.02656 -2.03157 D7 0.07055 0.00012 0.03455 -0.00592 0.02863 0.09919 D8 -0.83960 0.00008 0.02177 -0.00582 0.01595 -0.82366 D9 1.22134 -0.00017 0.01881 -0.00617 0.01264 1.23398 D10 -2.93316 0.00010 0.02040 -0.00568 0.01472 -2.91844 D11 -1.30900 0.00653 0.00001 0.00000 0.00000 -1.30899 D12 3.03468 0.00336 -0.00479 0.00101 -0.00379 3.03089 D13 0.92049 0.00390 -0.00344 0.00060 -0.00285 0.91764 D14 1.97946 0.00321 -0.00373 0.00106 -0.00268 1.97678 D15 0.03995 0.00004 -0.00853 0.00206 -0.00647 0.03348 D16 -2.07424 0.00058 -0.00718 0.00165 -0.00553 -2.07977 D17 0.96994 0.00052 -0.01205 0.00104 -0.01101 0.95893 D18 3.06430 0.00053 -0.01022 0.00073 -0.00948 3.05481 D19 -1.10628 0.00049 -0.01165 0.00084 -0.01081 -1.11709 D20 -1.04596 -0.00083 -0.01317 0.00152 -0.01165 -1.05761 D21 1.04839 -0.00082 -0.01134 0.00122 -0.01012 1.03827 D22 -3.12218 -0.00086 -0.01277 0.00132 -0.01145 -3.13363 D23 -3.07526 0.00036 -0.01805 0.00164 -0.01641 -3.09167 D24 -0.98091 0.00037 -0.01622 0.00134 -0.01488 -0.99578 D25 1.13170 0.00033 -0.01765 0.00144 -0.01621 1.11550 D26 0.98000 0.00066 -0.05945 0.00269 -0.05675 0.92325 D27 -1.16840 0.00080 -0.06049 0.00347 -0.05702 -1.22543 D28 3.05776 0.00052 -0.06032 0.00246 -0.05785 2.99990 D29 -3.08021 -0.00122 -0.06402 0.00309 -0.06093 -3.14114 D30 1.05457 -0.00107 -0.06507 0.00387 -0.06121 0.99337 D31 -1.00245 -0.00136 -0.06489 0.00286 -0.06204 -1.06449 D32 -1.13684 0.00030 -0.05663 0.00215 -0.05447 -1.19131 D33 2.99794 0.00044 -0.05767 0.00293 -0.05474 2.94320 D34 0.94091 0.00016 -0.05749 0.00192 -0.05557 0.88534 D35 -3.12774 -0.00027 -0.00427 -0.00132 -0.00559 -3.13332 D36 -1.04787 -0.00031 -0.00220 -0.00190 -0.00409 -1.05197 D37 1.04039 -0.00023 -0.00283 -0.00113 -0.00396 1.03643 D38 -0.89150 0.00010 -0.00976 -0.00142 -0.01118 -0.90268 D39 1.18836 0.00005 -0.00768 -0.00200 -0.00969 1.17867 D40 -3.00656 0.00013 -0.00832 -0.00123 -0.00955 -3.01611 D41 1.11525 0.00017 -0.00592 -0.00106 -0.00699 1.10827 D42 -3.08807 0.00013 -0.00385 -0.00165 -0.00549 -3.09356 D43 -0.99981 0.00021 -0.00448 -0.00088 -0.00535 -1.00516 D44 -2.96453 -0.00006 0.04257 0.00101 0.04358 -2.92094 D45 -0.90658 0.00001 0.04709 0.00154 0.04863 -0.85795 D46 1.23809 0.00012 0.04465 0.00177 0.04642 1.28451 D47 1.16768 0.00000 0.04458 0.00106 0.04564 1.21332 D48 -3.05756 0.00007 0.04910 0.00159 0.05068 -3.00688 D49 -0.91289 0.00018 0.04666 0.00182 0.04847 -0.86441 D50 -0.89377 -0.00006 0.04304 0.00138 0.04441 -0.84935 D51 1.16418 0.00002 0.04756 0.00190 0.04946 1.21364 D52 -2.97433 0.00012 0.04512 0.00213 0.04725 -2.92708 D53 1.09077 0.00034 0.05979 -0.00329 0.05650 1.14727 D54 -2.06858 0.00029 0.05780 -0.00384 0.05396 -2.01462 D55 -3.13310 0.00003 0.05928 -0.00307 0.05621 -3.07689 D56 -0.00926 -0.00003 0.05729 -0.00362 0.05367 0.04441 D57 -1.09415 -0.00020 0.06524 -0.00385 0.06139 -1.03277 D58 2.02968 -0.00025 0.06325 -0.00440 0.05885 2.08853 D59 3.12627 -0.00008 -0.00181 -0.00068 -0.00250 3.12377 D60 -0.01447 -0.00008 -0.00232 -0.00060 -0.00292 -0.01739 D61 0.00151 -0.00003 0.00007 -0.00016 -0.00009 0.00142 D62 -3.13923 -0.00003 -0.00043 -0.00008 -0.00051 -3.13974 D63 -3.12397 0.00009 0.00298 0.00058 0.00356 -3.12041 D64 0.01625 0.00008 0.00226 0.00088 0.00314 0.01938 D65 0.00038 0.00004 0.00105 0.00005 0.00110 0.00148 D66 3.14059 0.00003 0.00034 0.00035 0.00068 3.14127 D67 -0.00192 0.00000 -0.00129 0.00014 -0.00116 -0.00307 D68 -3.14151 -0.00002 -0.00110 0.00006 -0.00104 3.14063 D69 3.13883 0.00000 -0.00079 0.00006 -0.00074 3.13809 D70 -0.00076 -0.00002 -0.00060 -0.00002 -0.00062 -0.00139 D71 0.00041 0.00002 0.00139 0.00000 0.00140 0.00180 D72 -3.13964 -0.00002 0.00031 -0.00015 0.00016 -3.13948 D73 3.14000 0.00003 0.00120 0.00008 0.00128 3.14128 D74 -0.00005 -0.00001 0.00012 -0.00007 0.00005 -0.00001 D75 0.00144 0.00000 -0.00029 -0.00011 -0.00040 0.00104 D76 -3.14064 -0.00002 -0.00020 -0.00021 -0.00041 -3.14105 D77 3.14149 0.00004 0.00079 0.00004 0.00083 -3.14086 D78 -0.00059 0.00002 0.00088 -0.00006 0.00082 0.00023 D79 -0.00185 -0.00003 -0.00095 0.00008 -0.00087 -0.00272 D80 3.14111 -0.00002 -0.00025 -0.00021 -0.00046 3.14065 D81 3.14023 -0.00001 -0.00105 0.00019 -0.00086 3.13936 D82 0.00000 0.00000 -0.00035 -0.00010 -0.00045 -0.00045 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.233916 0.001800 NO RMS Displacement 0.072275 0.001200 NO Predicted change in Energy=-3.818683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083383 0.202437 -0.046365 2 6 0 1.124777 -0.305120 0.629341 3 6 0 2.020342 0.277056 1.715590 4 1 0 2.723882 0.996627 1.264808 5 6 0 2.951192 -0.870327 2.210333 6 1 0 3.494739 -1.311465 1.365175 7 1 0 3.690009 -0.515366 2.934168 8 1 0 2.379438 -1.678283 2.683475 9 14 0 1.183974 1.042775 3.278668 10 6 0 -0.009553 -0.230510 4.011519 11 1 0 -0.516414 0.163959 4.899956 12 1 0 -0.779636 -0.488185 3.275321 13 1 0 0.493369 -1.160664 4.298721 14 6 0 0.250117 2.675624 3.029981 15 1 0 0.031739 3.097176 4.018889 16 1 0 0.839858 3.421378 2.484069 17 1 0 -0.701173 2.547602 2.506024 18 6 0 2.570655 1.431421 4.517826 19 6 0 3.535342 2.413614 4.219414 20 6 0 4.553409 2.736694 5.117199 21 6 0 4.630903 2.082405 6.348512 22 6 0 3.687389 1.106368 6.670228 23 6 0 2.673526 0.787024 5.763666 24 1 0 1.950799 0.021887 6.037933 25 1 0 3.740143 0.592445 7.627024 26 1 0 5.421289 2.332439 7.051715 27 1 0 5.284304 3.498938 4.858168 28 1 0 3.495512 2.941047 3.267295 29 6 0 -0.387474 1.627332 -0.124498 30 1 0 -0.459728 1.939600 -1.175061 31 1 0 -1.391392 1.753662 0.304285 32 1 0 0.287421 2.319818 0.381980 33 1 0 -0.437090 -0.482466 -0.717247 34 1 0 1.299537 -1.370296 0.463348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.619516 1.523451 0.000000 4 H 3.053219 2.157661 1.102703 0.000000 5 C 3.803661 2.480884 1.558121 2.105043 0.000000 6 H 3.990200 2.677854 2.195458 2.435484 1.097423 7 H 4.733558 3.454974 2.213742 2.450773 1.093519 8 H 4.032494 2.771140 2.211132 3.047360 1.097069 9 Si 3.601849 2.973090 1.931075 2.535562 2.815024 10 C 4.081973 3.568108 3.106346 4.064720 3.524152 11 H 4.982703 4.599097 4.072850 4.940359 4.508670 12 H 3.500765 3.265197 3.295183 4.303657 3.898629 13 H 4.572297 3.820337 3.327349 4.339783 3.238295 14 C 3.950742 3.925932 3.257983 3.471942 4.532263 15 H 4.990839 4.925382 4.148832 4.386901 5.247396 16 H 4.163764 4.172288 3.445412 3.303870 4.790761 17 H 3.553874 3.872216 3.631365 3.959437 5.010933 18 C 5.341232 4.497383 3.080248 3.285520 3.281368 19 C 5.916266 5.107932 3.623430 3.375799 3.893829 20 C 7.284640 6.414750 4.902774 4.606074 4.901793 21 C 8.068994 7.120541 5.615895 5.537118 5.353931 22 C 7.675844 6.712049 5.292943 5.491717 4.933556 23 C 6.388039 5.472905 4.132025 4.504019 3.930659 24 H 6.366987 5.481068 4.330427 4.932595 4.055533 25 H 8.509107 7.524183 6.164596 6.455536 5.665924 26 H 9.133066 8.164779 6.653215 6.522935 6.308571 27 H 7.872163 7.046666 5.559656 5.072431 5.616487 28 H 5.488438 4.807992 3.417713 2.895882 3.992496 29 C 1.502710 2.567012 3.317643 3.465328 4.778748 30 H 2.141648 3.287140 4.155798 4.120380 5.566952 31 H 2.168920 3.267316 3.976440 4.293156 5.419998 32 H 2.169887 2.766343 2.992391 2.909735 4.540437 33 H 1.090902 2.069826 3.540416 4.013478 4.494621 34 H 2.052395 1.092105 2.191218 2.876355 2.455584 6 7 8 9 10 6 H 0.000000 7 H 1.770210 0.000000 8 H 1.765323 1.769977 0.000000 9 Si 3.813599 2.970975 3.031097 0.000000 10 C 4.522351 3.863752 3.093061 1.892837 0.000000 11 H 5.546250 4.692525 4.085658 2.508428 1.096282 12 H 4.753602 4.482728 3.427297 2.489903 1.096090 13 H 4.199601 3.535098 2.536573 2.524398 1.095719 14 C 5.403336 4.693022 4.859073 1.897401 3.078386 15 H 6.202474 5.254523 5.486350 2.469035 3.327950 16 H 5.540769 4.880973 5.330723 2.531314 4.048566 17 H 5.813744 5.370993 5.232568 2.532837 3.234619 18 C 4.279785 2.747891 3.615476 1.899852 3.110600 19 C 4.693031 3.202297 4.520934 2.879780 4.427289 20 C 5.620148 4.010858 5.490099 4.195550 5.554048 21 C 6.135378 4.392202 5.713524 4.731393 5.687261 22 C 5.833234 4.072858 5.035794 4.215900 4.745878 23 C 4.942141 3.276509 3.956236 2.908502 3.362188 24 H 5.098651 3.598173 3.785062 3.040357 2.830730 25 H 6.549493 4.822101 5.607709 5.064089 5.273457 26 H 7.023273 5.297312 6.664853 5.818415 6.730939 27 H 6.208343 4.728445 6.322275 5.033911 6.530737 28 H 4.658532 3.477872 4.787972 2.991115 4.785198 29 C 5.091880 5.529237 5.144669 3.793771 4.549840 30 H 5.714895 6.335056 6.003186 4.831330 5.640270 31 H 5.864705 6.155112 5.626540 3.998103 4.426059 32 H 4.943660 5.111705 5.065395 3.290204 4.445887 33 H 4.525815 5.510614 4.574683 4.574008 4.754735 34 H 2.373956 3.542628 2.487973 3.709757 3.949981 11 12 13 14 15 11 H 0.000000 12 H 1.770315 0.000000 13 H 1.770810 1.766385 0.000000 14 C 3.223792 3.336206 4.047960 0.000000 15 H 3.111352 3.750472 4.291923 1.096966 0.000000 16 H 4.276302 4.305057 4.940457 1.096340 1.764606 17 H 3.383312 3.132727 4.288581 1.093560 1.768602 18 C 3.358940 4.056249 3.328968 3.024338 3.077299 19 C 4.684102 5.284959 4.694183 3.503727 3.575290 20 C 5.689399 6.498748 5.687111 4.783150 4.667090 21 C 5.680987 6.732486 5.642546 5.527733 5.254446 22 C 4.657677 5.832865 4.578782 5.246790 4.935250 23 C 3.363023 4.443236 3.269960 4.112512 3.919194 24 H 2.720719 3.917585 2.558786 4.356881 4.149304 25 H 5.073340 6.366592 4.969159 6.136181 5.748441 26 H 6.677476 7.789001 6.638158 6.559965 6.231380 27 H 6.691201 7.427916 6.706559 5.418778 5.334345 28 H 5.145225 5.480564 5.186591 3.264867 3.547815 29 C 5.234809 4.023428 5.302233 3.384698 4.416315 30 H 6.329450 5.079604 6.362571 4.327585 5.344029 31 H 4.940944 3.771893 5.291609 3.312701 4.198645 32 H 5.070106 4.170720 5.243760 2.672059 3.727837 33 H 5.654832 4.007240 5.146420 4.948486 5.955219 34 H 5.033399 3.606698 3.924785 4.904932 5.848717 16 17 18 19 20 16 H 0.000000 17 H 1.771650 0.000000 18 C 3.330428 3.999758 0.000000 19 C 3.360453 4.571840 1.408678 0.000000 20 C 4.603545 5.870658 2.448326 1.395299 0.000000 21 C 5.576628 6.588790 2.831927 2.417232 1.396506 22 C 5.567013 6.219102 2.446547 2.781816 2.412437 23 C 4.588890 5.010036 1.406395 2.402756 2.784437 24 H 5.041891 5.087885 2.163731 3.396784 3.871886 25 H 6.547098 7.054968 3.426179 3.869161 3.399768 26 H 6.560387 7.628509 3.918998 3.403720 2.158469 27 H 5.039391 6.501043 3.428462 2.155181 1.087346 28 H 2.810099 4.283281 2.167523 1.089175 2.140806 29 C 3.395522 2.804452 5.508183 5.905616 7.288237 30 H 4.156179 3.738763 6.469190 6.729460 8.084518 31 H 3.537119 2.440163 5.792717 6.327439 7.711754 32 H 2.436678 2.353883 4.807038 5.028288 6.387075 33 H 5.207592 4.431764 6.333678 6.966931 8.325193 34 H 5.220608 4.850288 5.089612 5.781421 7.008094 21 22 23 24 25 21 C 0.000000 22 C 1.395123 0.000000 23 C 2.418962 1.397052 0.000000 24 H 3.394871 2.142812 1.087654 0.000000 25 H 2.155928 1.087363 2.155838 2.460184 0.000000 26 H 1.087071 2.157589 3.405522 4.290770 2.486928 27 H 2.157458 3.399720 3.871766 4.959233 4.301012 28 H 3.394153 3.870765 3.398138 4.310924 4.958126 29 C 8.203113 7.940039 6.689269 6.783843 8.842755 30 H 9.085101 8.912991 7.700106 7.843184 9.845326 31 H 8.538664 8.169347 6.874793 6.858862 9.016850 32 H 7.383880 7.250814 6.083214 6.327488 8.209492 33 H 9.065763 8.608747 7.299984 7.182537 9.393167 34 H 7.593042 7.096553 5.885171 5.782587 7.818387 26 27 28 29 30 26 H 0.000000 27 H 2.488199 0.000000 28 H 4.289622 2.458028 0.000000 29 C 9.259424 7.778107 5.320497 0.000000 30 H 10.120302 8.474980 6.031695 1.098368 0.000000 31 H 9.606009 8.267331 5.837049 1.098938 1.758134 32 H 8.416776 6.811418 4.359221 1.091577 1.768382 33 H 10.129219 8.925872 6.562193 2.192045 2.465057 34 H 8.608465 7.674780 5.592146 3.489605 4.090819 31 32 33 34 31 H 0.000000 32 H 1.773410 0.000000 33 H 2.637136 3.096128 0.000000 34 H 4.126198 3.827262 2.279895 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1588504 0.3340495 0.3271253 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0684667824 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.006459 0.009384 -0.002721 Rot= 0.999999 -0.000391 0.000491 0.000782 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) = -796.929838754 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 0.005289574 0.002996775 -0.005933067 2 6 -0.009798125 -0.003259033 0.009744003 3 6 0.009875475 -0.005754240 -0.004909012 4 1 -0.005376755 0.006031471 0.001123255 5 6 -0.000022354 0.000064034 0.000029836 6 1 -0.000006352 0.000001494 -0.000009269 7 1 -0.000008804 -0.000024313 -0.000015787 8 1 -0.000000174 -0.000016286 0.000011729 9 14 -0.000009889 0.000023381 -0.000052665 10 6 0.000005380 0.000050704 -0.000026151 11 1 0.000010183 -0.000022111 0.000039948 12 1 0.000015800 0.000001853 -0.000048633 13 1 0.000022664 -0.000010565 -0.000017713 14 6 -0.000009854 -0.000084203 0.000098534 15 1 0.000011921 0.000005028 0.000040828 16 1 -0.000015572 0.000002259 0.000019306 17 1 0.000026232 -0.000016053 0.000015384 18 6 -0.000025715 -0.000007950 -0.000027438 19 6 0.000036164 0.000004603 0.000001678 20 6 -0.000010367 -0.000001318 -0.000041989 21 6 -0.000019703 -0.000026215 0.000039341 22 6 0.000027678 0.000022215 -0.000000145 23 6 -0.000060617 0.000010339 -0.000030843 24 1 -0.000005450 0.000001707 -0.000016941 25 1 0.000000378 -0.000012238 -0.000001958 26 1 0.000003367 -0.000007462 0.000001045 27 1 -0.000003710 -0.000004133 0.000004377 28 1 0.000007356 0.000007818 0.000019227 29 6 0.000058061 -0.000002436 -0.000126429 30 1 0.000003474 0.000014434 0.000019920 31 1 -0.000044778 -0.000010566 0.000016266 32 1 -0.000001430 0.000019889 -0.000011540 33 1 -0.000022348 -0.000010019 0.000037789 34 1 0.000048291 0.000011136 0.000007116 ------------------------------------------------------------------- Cartesian Forces: Max 0.009875475 RMS 0.002203157 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 0.006288323 RMS 0.000759134 Search for a local minimum. Step number 24 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 8 12 14 15 16 18 17 19 20 21 22 23 24 DE= -3.76D-05 DEPred=-3.82D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.9389D-01 8.2441D-01 Trust test= 9.84D-01 RLast= 2.75D-01 DXMaxT set to 4.94D-01 ITU= 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00001 0.00086 0.00118 0.00202 0.00254 Eigenvalues --- 0.00363 0.00861 0.01252 0.01552 0.01922 Eigenvalues --- 0.02054 0.02122 0.02155 0.02267 0.02296 Eigenvalues --- 0.02358 0.02445 0.02471 0.02514 0.02941 Eigenvalues --- 0.03196 0.03644 0.03812 0.03939 0.04597 Eigenvalues --- 0.04807 0.05110 0.05335 0.05355 0.05510 Eigenvalues --- 0.06455 0.06886 0.07845 0.09107 0.11447 Eigenvalues --- 0.11933 0.12390 0.13034 0.13399 0.13451 Eigenvalues --- 0.13760 0.14031 0.14118 0.14471 0.14516 Eigenvalues --- 0.14916 0.15480 0.15730 0.15948 0.15973 Eigenvalues --- 0.16018 0.16114 0.16314 0.16454 0.16912 Eigenvalues --- 0.17199 0.18485 0.19065 0.19666 0.19995 Eigenvalues --- 0.21488 0.21852 0.22069 0.23401 0.27188 Eigenvalues --- 0.30594 0.32554 0.33056 0.33241 0.33738 Eigenvalues --- 0.33815 0.33892 0.33952 0.34076 0.34133 Eigenvalues --- 0.34230 0.34273 0.34518 0.34600 0.34688 Eigenvalues --- 0.34812 0.34882 0.35129 0.35135 0.35159 Eigenvalues --- 0.35173 0.35282 0.35319 0.37884 0.41501 Eigenvalues --- 0.41732 0.45538 0.45778 0.46735 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 Eigenvalue 1 is 1.35D-05 Eigenvector: D30 D29 D33 D31 D27 1 0.25977 0.24253 0.23610 0.23037 0.22128 D32 D34 D26 D28 D43 1 0.21886 0.20670 0.20404 0.19188 0.17292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.32332247D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.01138 0.09793 0.22034 0.60507 0.06528 Iteration 1 RMS(Cart)= 0.02063129 RMS(Int)= 0.00006054 Iteration 2 RMS(Cart)= 0.00013116 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53441 0.00004 -0.00004 -0.00007 -0.00011 2.53430 R2 2.83971 0.00000 0.00016 -0.00007 0.00009 2.83980 R3 2.06151 0.00000 -0.00006 0.00006 0.00000 2.06151 R4 2.87890 0.00005 0.00022 0.00010 0.00032 2.87923 R5 2.06378 0.00000 -0.00002 -0.00002 -0.00004 2.06374 R6 2.08381 0.00004 0.00007 -0.00008 -0.00001 2.08380 R7 2.94442 -0.00002 -0.00059 0.00032 -0.00027 2.94415 R8 3.64920 -0.00001 0.00058 0.00011 0.00069 3.64989 R9 2.07383 0.00000 0.00005 -0.00003 0.00001 2.07384 R10 2.06645 -0.00002 -0.00018 0.00000 -0.00018 2.06627 R11 2.07316 0.00002 0.00022 -0.00017 0.00004 2.07320 R12 3.57694 -0.00007 -0.00022 0.00018 -0.00004 3.57690 R13 3.58557 -0.00010 -0.00005 0.00031 0.00026 3.58583 R14 3.59020 -0.00008 -0.00004 0.00009 0.00005 3.59025 R15 2.07167 0.00002 -0.00004 0.00012 0.00008 2.07175 R16 2.07131 0.00002 0.00000 -0.00011 -0.00011 2.07120 R17 2.07061 0.00001 0.00020 -0.00014 0.00005 2.07066 R18 2.07296 0.00003 -0.00005 0.00008 0.00003 2.07300 R19 2.07178 -0.00001 0.00014 -0.00017 -0.00003 2.07175 R20 2.06653 -0.00003 -0.00020 0.00025 0.00004 2.06657 R21 2.66202 0.00002 0.00008 -0.00013 -0.00004 2.66197 R22 2.65770 -0.00005 -0.00019 0.00004 -0.00015 2.65755 R23 2.63673 -0.00002 -0.00010 0.00010 0.00001 2.63674 R24 2.05824 -0.00001 -0.00002 -0.00004 -0.00005 2.05819 R25 2.63901 0.00003 0.00014 -0.00007 0.00007 2.63908 R26 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R27 2.63640 -0.00002 -0.00011 0.00005 -0.00006 2.63634 R28 2.05427 0.00000 0.00001 0.00000 0.00001 2.05427 R29 2.64005 0.00001 0.00007 -0.00005 0.00002 2.64007 R30 2.05482 0.00000 0.00001 0.00000 0.00001 2.05482 R31 2.05537 0.00000 -0.00011 0.00003 -0.00008 2.05529 R32 2.07562 -0.00001 -0.00021 0.00018 -0.00003 2.07559 R33 2.07669 0.00004 0.00019 -0.00004 0.00015 2.07685 R34 2.06278 0.00000 0.00023 -0.00026 -0.00003 2.06275 A1 2.25023 0.00012 -0.00006 -0.00032 -0.00038 2.24985 A2 2.02941 -0.00007 -0.00013 0.00050 0.00038 2.02979 A3 1.99748 -0.00006 0.00037 -0.00016 0.00021 1.99769 A4 2.30646 0.00030 -0.00005 -0.00063 -0.00068 2.30578 A5 2.00071 0.00028 0.00017 0.00057 0.00074 2.00145 A6 1.96820 -0.00024 0.00011 -0.00020 -0.00009 1.96811 A7 1.91022 0.00007 -0.00038 -0.00060 -0.00096 1.90926 A8 1.87150 0.00087 0.00013 0.00040 0.00053 1.87202 A9 2.06470 -0.00054 -0.00223 -0.00004 -0.00226 2.06244 A10 1.80203 0.00222 0.00184 -0.00151 0.00033 1.80235 A11 1.92674 -0.00177 -0.00014 0.00121 0.00108 1.92782 A12 1.86892 -0.00035 0.00139 0.00030 0.00169 1.87061 A13 1.92556 -0.00001 0.00005 -0.00022 -0.00017 1.92540 A14 1.95496 0.00003 0.00020 -0.00049 -0.00029 1.95467 A15 1.94756 0.00001 -0.00002 0.00054 0.00052 1.94809 A16 1.88139 -0.00001 0.00020 0.00010 0.00030 1.88169 A17 1.86944 0.00000 -0.00010 0.00016 0.00007 1.86951 A18 1.88147 -0.00002 -0.00034 -0.00009 -0.00043 1.88104 A19 1.89626 -0.00010 -0.00095 0.00096 0.00001 1.89627 A20 2.03568 0.00017 -0.00153 0.00075 -0.00078 2.03489 A21 1.86809 -0.00001 0.00197 -0.00033 0.00164 1.86973 A22 1.89578 -0.00004 0.00231 -0.00245 -0.00014 1.89565 A23 1.92337 0.00005 -0.00028 -0.00092 -0.00120 1.92217 A24 1.84282 -0.00007 -0.00152 0.00194 0.00042 1.84323 A25 1.94255 0.00004 0.00120 -0.00103 0.00018 1.94273 A26 1.91888 -0.00005 -0.00059 0.00042 -0.00017 1.91871 A27 1.96396 -0.00003 -0.00087 0.00072 -0.00015 1.96381 A28 1.87976 0.00003 0.00093 -0.00049 0.00044 1.88021 A29 1.88099 0.00000 0.00010 -0.00022 -0.00012 1.88088 A30 1.87440 0.00002 -0.00076 0.00059 -0.00017 1.87423 A31 1.88655 -0.00002 0.00039 -0.00005 0.00034 1.88689 A32 1.96697 0.00002 -0.00085 0.00146 0.00061 1.96758 A33 1.97164 -0.00002 0.00018 -0.00093 -0.00076 1.97089 A34 1.86981 -0.00001 0.00002 0.00022 0.00024 1.87005 A35 1.87942 0.00002 0.00074 -0.00095 -0.00020 1.87921 A36 1.88493 0.00000 -0.00042 0.00020 -0.00021 1.88471 A37 2.09937 0.00010 0.00047 0.00103 0.00150 2.10087 A38 2.13819 -0.00012 -0.00049 -0.00106 -0.00155 2.13664 A39 2.04545 0.00002 0.00005 0.00001 0.00006 2.04551 A40 2.12329 -0.00002 -0.00010 -0.00002 -0.00011 2.12318 A41 2.09183 0.00002 -0.00007 0.00023 0.00016 2.09199 A42 2.06806 -0.00001 0.00017 -0.00022 -0.00005 2.06801 A43 2.09362 0.00000 0.00004 0.00002 0.00006 2.09368 A44 2.09381 0.00000 0.00001 -0.00007 -0.00005 2.09375 A45 2.09576 0.00000 -0.00006 0.00004 -0.00001 2.09575 A46 2.08699 0.00000 0.00001 -0.00002 -0.00001 2.08698 A47 2.09780 0.00000 -0.00007 0.00006 -0.00001 2.09778 A48 2.09840 0.00000 0.00006 -0.00005 0.00002 2.09842 A49 2.09564 0.00000 -0.00007 -0.00002 -0.00009 2.09555 A50 2.09527 0.00000 0.00004 0.00003 0.00007 2.09534 A51 2.09228 0.00000 0.00003 -0.00001 0.00002 2.09230 A52 2.12137 0.00000 0.00006 0.00002 0.00008 2.12146 A53 2.09105 -0.00002 -0.00028 0.00004 -0.00024 2.09081 A54 2.07076 0.00002 0.00022 -0.00006 0.00016 2.07092 A55 1.91763 0.00001 0.00067 -0.00045 0.00022 1.91785 A56 1.95515 -0.00003 -0.00007 -0.00015 -0.00022 1.95493 A57 1.96458 0.00002 -0.00028 0.00018 -0.00010 1.96448 A58 1.85503 0.00000 0.00027 -0.00024 0.00003 1.85506 A59 1.87980 -0.00002 0.00003 -0.00023 -0.00020 1.87959 A60 1.88688 0.00001 -0.00060 0.00088 0.00028 1.88716 D1 0.22071 -0.00151 -0.00298 0.00181 -0.00117 0.21954 D2 -3.06716 0.00168 -0.00077 -0.00066 -0.00144 -3.06860 D3 -3.04675 -0.00154 -0.00094 0.00199 0.00105 -3.04570 D4 -0.05143 0.00166 0.00127 -0.00049 0.00078 -0.05065 D5 2.19397 -0.00001 0.01074 -0.00842 0.00232 2.19629 D6 -2.03157 -0.00002 0.01146 -0.00910 0.00236 -2.02921 D7 0.09919 -0.00001 0.01042 -0.00793 0.00249 0.10167 D8 -0.82366 0.00001 0.00875 -0.00863 0.00012 -0.82354 D9 1.23398 0.00001 0.00948 -0.00931 0.00016 1.23414 D10 -2.91844 0.00001 0.00843 -0.00815 0.00029 -2.91815 D11 -1.30899 0.00629 0.00000 0.00000 0.00000 -1.30899 D12 3.03089 0.00324 -0.00202 0.00184 -0.00019 3.03070 D13 0.91764 0.00337 -0.00244 0.00113 -0.00131 0.91633 D14 1.97678 0.00310 -0.00218 0.00240 0.00021 1.97699 D15 0.03348 0.00006 -0.00420 0.00423 0.00002 0.03350 D16 -2.07977 0.00019 -0.00462 0.00352 -0.00110 -2.08086 D17 0.95893 0.00058 -0.00603 0.00068 -0.00535 0.95358 D18 3.05481 0.00059 -0.00561 0.00034 -0.00527 3.04954 D19 -1.11709 0.00059 -0.00593 0.00027 -0.00566 -1.12275 D20 -1.05761 -0.00086 -0.00650 0.00187 -0.00463 -1.06224 D21 1.03827 -0.00085 -0.00608 0.00153 -0.00455 1.03372 D22 -3.13363 -0.00085 -0.00640 0.00147 -0.00494 -3.13857 D23 -3.09167 0.00025 -0.00779 0.00108 -0.00671 -3.09837 D24 -0.99578 0.00026 -0.00737 0.00074 -0.00663 -1.00242 D25 1.11550 0.00026 -0.00769 0.00067 -0.00701 1.10848 D26 0.92325 0.00084 -0.01856 0.00046 -0.01810 0.90515 D27 -1.22543 0.00085 -0.01975 0.00239 -0.01735 -1.24278 D28 2.99990 0.00084 -0.01831 -0.00030 -0.01860 2.98130 D29 -3.14114 -0.00122 -0.02114 0.00073 -0.02041 3.12163 D30 0.99337 -0.00121 -0.02233 0.00266 -0.01967 0.97370 D31 -1.06449 -0.00123 -0.02088 -0.00003 -0.02092 -1.08540 D32 -1.19131 0.00034 -0.01833 -0.00029 -0.01863 -1.20994 D33 2.94320 0.00035 -0.01952 0.00164 -0.01788 2.92532 D34 0.88534 0.00034 -0.01807 -0.00105 -0.01913 0.86621 D35 -3.13332 -0.00007 -0.00569 -0.00031 -0.00600 -3.13932 D36 -1.05197 -0.00004 -0.00415 -0.00129 -0.00545 -1.05741 D37 1.03643 -0.00007 -0.00608 0.00021 -0.00587 1.03057 D38 -0.90268 0.00005 -0.00669 -0.00038 -0.00707 -0.90975 D39 1.17867 0.00007 -0.00515 -0.00137 -0.00652 1.17216 D40 -3.01611 0.00005 -0.00707 0.00013 -0.00694 -3.02305 D41 1.10827 -0.00002 -0.00735 0.00005 -0.00730 1.10096 D42 -3.09356 0.00000 -0.00582 -0.00093 -0.00675 -3.10031 D43 -1.00516 -0.00002 -0.00774 0.00057 -0.00717 -1.01234 D44 -2.92094 -0.00003 0.00835 -0.00201 0.00634 -2.91461 D45 -0.85795 -0.00003 0.00812 -0.00091 0.00722 -0.85074 D46 1.28451 -0.00003 0.00706 -0.00024 0.00682 1.29133 D47 1.21332 0.00002 0.00885 -0.00185 0.00700 1.22032 D48 -3.00688 0.00001 0.00863 -0.00074 0.00789 -2.99899 D49 -0.86441 0.00002 0.00756 -0.00007 0.00749 -0.85692 D50 -0.84935 0.00002 0.00884 -0.00059 0.00825 -0.84111 D51 1.21364 0.00001 0.00861 0.00052 0.00913 1.22277 D52 -2.92708 0.00002 0.00755 0.00119 0.00873 -2.91835 D53 1.14727 0.00006 0.01493 -0.01720 -0.00228 1.14499 D54 -2.01462 0.00006 0.01663 -0.01836 -0.00172 -2.01634 D55 -3.07689 -0.00004 0.01478 -0.01674 -0.00197 -3.07885 D56 0.04441 -0.00004 0.01649 -0.01790 -0.00141 0.04300 D57 -1.03277 -0.00010 0.01651 -0.01901 -0.00250 -1.03526 D58 2.08853 -0.00010 0.01822 -0.02016 -0.00194 2.08659 D59 3.12377 0.00000 0.00242 -0.00143 0.00099 3.12476 D60 -0.01739 0.00000 0.00294 -0.00197 0.00097 -0.01642 D61 0.00142 0.00001 0.00081 -0.00032 0.00048 0.00190 D62 -3.13974 0.00000 0.00133 -0.00087 0.00046 -3.13928 D63 -3.12041 0.00000 -0.00235 0.00130 -0.00105 -3.12146 D64 0.01938 0.00000 -0.00256 0.00179 -0.00078 0.01861 D65 0.00148 0.00000 -0.00069 0.00019 -0.00050 0.00098 D66 3.14127 0.00000 -0.00090 0.00068 -0.00022 3.14105 D67 -0.00307 -0.00001 -0.00035 0.00025 -0.00010 -0.00318 D68 3.14063 0.00000 0.00000 -0.00014 -0.00014 3.14050 D69 3.13809 0.00000 -0.00087 0.00079 -0.00008 3.13801 D70 -0.00139 0.00000 -0.00051 0.00040 -0.00011 -0.00150 D71 0.00180 0.00000 -0.00025 -0.00003 -0.00028 0.00152 D72 -3.13948 0.00000 0.00014 -0.00034 -0.00020 -3.13968 D73 3.14128 0.00000 -0.00061 0.00036 -0.00025 3.14103 D74 -0.00001 0.00000 -0.00021 0.00005 -0.00017 -0.00017 D75 0.00104 0.00000 0.00037 -0.00010 0.00027 0.00131 D76 -3.14105 0.00000 0.00049 -0.00037 0.00012 -3.14093 D77 -3.14086 0.00000 -0.00002 0.00021 0.00019 -3.14068 D78 0.00023 0.00000 0.00010 -0.00006 0.00003 0.00027 D79 -0.00272 0.00000 0.00011 0.00002 0.00013 -0.00259 D80 3.14065 0.00000 0.00033 -0.00047 -0.00015 3.14051 D81 3.13936 0.00000 -0.00001 0.00029 0.00028 3.13965 D82 -0.00045 0.00000 0.00020 -0.00020 0.00001 -0.00044 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.067611 0.001800 NO RMS Displacement 0.020627 0.001200 NO Predicted change in Energy=-3.972770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075035 0.184250 -0.037272 2 6 0 1.126319 -0.310343 0.632590 3 6 0 2.024387 0.286250 1.709147 4 1 0 2.716957 1.010146 1.248426 5 6 0 2.970269 -0.848833 2.203309 6 1 0 3.507880 -1.292798 1.355828 7 1 0 3.713939 -0.481107 2.915561 8 1 0 2.411195 -1.657441 2.690340 9 14 0 1.188173 1.052911 3.272297 10 6 0 -0.012906 -0.216159 4.000047 11 1 0 -0.515404 0.176548 4.891789 12 1 0 -0.785738 -0.464408 3.263575 13 1 0 0.484159 -1.151403 4.280952 14 6 0 0.261807 2.690122 3.023232 15 1 0 0.048625 3.115116 4.011820 16 1 0 0.852732 3.431843 2.473158 17 1 0 -0.691933 2.565014 2.502991 18 6 0 2.571861 1.432758 4.517553 19 6 0 3.544586 2.408899 4.225555 20 6 0 4.560604 2.723159 5.128780 21 6 0 4.627791 2.065994 6.359207 22 6 0 3.675872 1.096168 6.674739 23 6 0 2.664127 0.785666 5.762739 24 1 0 1.934672 0.025187 6.031943 25 1 0 3.720447 0.580113 7.630807 26 1 0 5.416691 2.309094 7.066504 27 1 0 5.297980 3.480792 4.874648 28 1 0 3.512929 2.938506 3.274369 29 6 0 -0.410119 1.604304 -0.116937 30 1 0 -0.495506 1.911511 -1.167989 31 1 0 -1.411090 1.722752 0.321093 32 1 0 0.263124 2.305285 0.379926 33 1 0 -0.445097 -0.508628 -0.700184 34 1 0 1.310218 -1.374625 0.470919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341095 0.000000 3 C 2.619229 1.523622 0.000000 4 H 3.052028 2.157098 1.102698 0.000000 5 C 3.803925 2.481386 1.557980 2.105177 0.000000 6 H 3.988336 2.675840 2.195216 2.437343 1.097431 7 H 4.733239 3.454981 2.213336 2.448908 1.093422 8 H 4.036005 2.774872 2.211401 3.047725 1.097092 9 Si 3.598180 2.971588 1.931440 2.536743 2.816954 10 C 4.058079 3.556187 3.106639 4.065390 3.539475 11 H 4.964304 4.590543 4.073301 4.941370 4.519872 12 H 3.472360 3.256038 3.297960 4.301629 3.921676 13 H 4.538547 3.798723 3.324655 4.342107 3.254058 14 C 3.959920 3.932599 3.257623 3.464104 4.531251 15 H 4.998582 4.930962 4.148304 4.380325 5.245914 16 H 4.177790 4.179293 3.442564 3.292404 4.783405 17 H 3.564998 3.882282 3.633366 3.951212 5.015564 18 C 5.342223 4.496769 3.082427 3.299523 3.274159 19 C 5.929464 5.113872 3.626148 3.391870 3.877130 20 C 7.297567 6.419670 4.905590 4.624997 4.883305 21 C 8.073629 7.120493 5.618563 5.557534 5.339951 22 C 7.671292 6.707164 5.295326 5.511061 4.926925 23 C 6.380065 5.466673 4.134040 4.520200 3.928721 24 H 6.349718 5.469828 4.331601 4.946125 4.061381 25 H 8.499716 7.516478 6.166768 6.475084 5.662366 26 H 9.138484 8.164802 6.655892 6.544148 6.293501 27 H 7.891343 7.054821 5.562544 5.090703 5.594635 28 H 5.511081 4.819743 3.420547 2.908022 3.973108 29 C 1.502756 2.566769 3.316424 3.463502 4.777912 30 H 2.141838 3.287710 4.155629 4.119641 5.567472 31 H 2.168867 3.266336 3.974008 4.290517 5.417758 32 H 2.169844 2.765946 2.990883 2.907400 4.538923 33 H 1.090903 2.070013 3.540489 4.012772 4.495635 34 H 2.052809 1.092086 2.191290 2.875858 2.456298 6 7 8 9 10 6 H 0.000000 7 H 1.770331 0.000000 8 H 1.765391 1.769641 0.000000 9 Si 3.815264 2.976569 3.029928 0.000000 10 C 4.532878 3.890461 3.109485 1.892815 0.000000 11 H 5.554171 4.714375 4.095714 2.508573 1.096324 12 H 4.770837 4.513147 3.460102 2.489711 1.096033 13 H 4.209422 3.570023 2.549429 2.524286 1.095748 14 C 5.401932 4.688870 4.861275 1.897537 3.078327 15 H 6.200843 5.250632 5.486835 2.469445 3.331864 16 H 5.533576 4.867587 5.326987 2.531890 4.048288 17 H 5.816968 5.372223 5.243437 2.532407 3.230662 18 C 4.278001 2.744741 3.593585 1.899878 3.109303 19 C 4.683934 3.177561 4.491835 2.880987 4.426910 20 C 5.609929 3.985285 5.454870 4.196373 5.552533 21 C 6.129395 4.379674 5.677839 4.731418 5.684182 22 C 5.833198 4.076845 5.005718 4.215107 4.741652 23 C 4.944977 3.288349 3.933495 2.907260 3.358161 24 H 5.106674 3.624081 3.771554 3.037947 2.824873 25 H 6.551973 4.833195 5.579337 5.062860 5.268244 26 H 7.016339 5.283456 6.627007 5.818450 6.727599 27 H 6.194652 4.695087 6.285393 5.035141 6.529769 28 H 4.645940 3.444257 4.762105 2.993320 4.786443 29 C 5.090476 5.527462 5.145833 3.787543 4.519006 30 H 5.715273 6.333991 6.006084 4.825776 5.609677 31 H 5.861782 6.152576 5.625736 3.989294 4.387368 32 H 4.942371 5.108968 5.065119 3.284809 4.420311 33 H 4.524172 5.511076 4.579720 4.570184 4.729112 34 H 2.370544 3.542954 2.493585 3.708846 3.943024 11 12 13 14 15 11 H 0.000000 12 H 1.770589 0.000000 13 H 1.770791 1.766255 0.000000 14 C 3.227013 3.332593 4.048285 0.000000 15 H 3.118919 3.750871 4.297128 1.096984 0.000000 16 H 4.280014 4.300014 4.940659 1.096323 1.764763 17 H 3.382645 3.124850 4.284401 1.093583 1.768503 18 C 3.354001 4.055265 3.330521 3.024947 3.074543 19 C 4.680895 5.285169 4.695213 3.507322 3.572978 20 C 5.683946 6.497919 5.687569 4.786865 4.664674 21 C 5.672369 6.729946 5.642736 5.529925 5.251632 22 C 4.646655 5.829014 4.579172 5.246907 4.931959 23 C 3.352461 4.439603 3.271114 4.111324 3.915726 24 H 2.706609 3.912057 2.560140 4.353469 4.145568 25 H 5.060387 6.361560 4.969229 6.135477 5.745049 26 H 6.668350 7.786187 6.638088 6.562473 6.228716 27 H 6.686834 7.427771 6.706905 5.423646 5.332347 28 H 5.145087 5.482562 5.187872 3.270253 3.546326 29 C 5.209309 3.981020 5.266410 3.389859 4.420366 30 H 6.303285 5.036665 6.327096 4.329676 5.345575 31 H 4.907572 3.719266 5.247211 3.322040 4.206057 32 H 5.049211 4.133612 5.216853 2.671173 3.727263 33 H 5.634232 3.978615 5.107680 4.959389 5.964752 34 H 5.028232 3.608386 3.904939 4.912802 5.855542 16 17 18 19 20 16 H 0.000000 17 H 1.771517 0.000000 18 C 3.336360 3.999101 0.000000 19 C 3.370963 4.575991 1.408654 0.000000 20 C 4.615504 5.874429 2.448230 1.395301 0.000000 21 C 5.587306 6.589300 2.831876 2.417309 1.396542 22 C 5.574835 6.216005 2.446546 2.781906 2.412435 23 C 4.593991 5.005514 1.406318 2.402712 2.784315 24 H 5.043893 5.079693 2.163480 3.396608 3.871728 25 H 6.554197 7.050066 3.426165 3.869254 3.399802 26 H 6.571843 7.629314 3.918951 3.403782 2.158498 27 H 5.052700 6.507108 3.428364 2.155148 1.087342 28 H 2.821696 4.291315 2.167578 1.089147 2.140756 29 C 3.412225 2.804711 5.513631 5.928263 7.312829 30 H 4.169785 3.733865 6.477912 6.757223 8.116177 31 H 3.560515 2.446890 5.792951 6.346208 7.731481 32 H 2.449161 2.342434 4.817834 5.056441 6.418299 33 H 5.223196 4.446182 6.332125 6.977997 8.335365 34 H 5.226890 4.864018 5.084131 5.779683 7.003749 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418882 1.397063 0.000000 24 H 3.394833 2.142887 1.087614 0.000000 25 H 2.155941 1.087366 2.155862 2.460346 0.000000 26 H 1.087074 2.157573 3.405473 4.290805 2.486977 27 H 2.157480 3.399705 3.871639 4.959071 4.301042 28 H 3.394174 3.870824 3.398113 4.310747 4.958189 29 C 8.217915 7.942316 6.685188 6.767598 8.839574 30 H 9.106630 8.920402 7.699727 7.829624 9.847116 31 H 8.546621 8.163248 6.862728 6.832984 9.003901 32 H 7.406711 7.261783 6.086767 6.319669 8.216117 33 H 9.066304 8.599259 7.287788 7.160293 9.377768 34 H 7.583935 7.084385 5.873949 5.768396 7.803473 26 27 28 29 30 26 H 0.000000 27 H 2.488213 0.000000 28 H 4.289611 2.457920 0.000000 29 C 9.276328 7.811499 5.354564 0.000000 30 H 10.144902 8.517076 6.070982 1.098353 0.000000 31 H 9.615767 8.296818 5.869060 1.099019 1.758206 32 H 8.442132 6.850847 4.397727 1.091560 1.768225 33 H 10.130230 8.942995 6.583751 2.192233 2.465453 34 H 8.598526 7.672688 5.595924 3.489864 4.092108 31 32 33 34 31 H 0.000000 32 H 1.773640 0.000000 33 H 2.637273 3.096179 0.000000 34 H 4.125737 3.827065 2.280913 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1642605 0.3338879 0.3268103 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1723945021 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001749 0.002264 -0.001272 Rot= 1.000000 -0.000014 0.000209 0.000354 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) = -796.929837563 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 0.005126049 0.002975244 -0.005946521 2 6 -0.009605228 -0.003284482 0.009895947 3 6 0.009874553 -0.005590054 -0.005002211 4 1 -0.005380617 0.005991978 0.001196917 5 6 -0.000052251 0.000069772 0.000018044 6 1 -0.000004601 -0.000009307 -0.000002202 7 1 0.000018053 -0.000024804 -0.000010024 8 1 -0.000056531 -0.000032139 0.000004921 9 14 -0.000040204 -0.000029763 -0.000005174 10 6 0.000015440 0.000040536 -0.000010209 11 1 -0.000000223 -0.000026177 0.000003849 12 1 0.000000180 -0.000014141 -0.000039533 13 1 0.000047535 -0.000014938 -0.000020428 14 6 -0.000066214 -0.000071097 0.000073951 15 1 0.000042566 0.000002129 0.000013529 16 1 0.000035214 0.000003163 0.000011526 17 1 0.000038100 -0.000003789 0.000019256 18 6 -0.000038544 -0.000003981 -0.000058787 19 6 0.000039487 0.000030249 0.000016156 20 6 -0.000013145 -0.000002735 -0.000033835 21 6 -0.000009379 -0.000009297 0.000032925 22 6 0.000003168 0.000013308 -0.000007854 23 6 -0.000022013 -0.000010188 0.000005912 24 1 -0.000003217 -0.000013788 -0.000001696 25 1 0.000001229 -0.000007004 -0.000001740 26 1 0.000001371 -0.000003659 -0.000001446 27 1 -0.000001010 -0.000001667 0.000005407 28 1 -0.000001365 0.000002651 -0.000014876 29 6 0.000031014 -0.000026075 -0.000152194 30 1 -0.000007375 0.000006185 0.000013951 31 1 -0.000002055 0.000003634 0.000026933 32 1 -0.000005275 0.000033047 0.000005664 33 1 0.000020879 0.000002338 -0.000000357 34 1 0.000014409 0.000004851 -0.000035800 ------------------------------------------------------------------- Cartesian Forces: Max 0.009895947 RMS 0.002195398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006270825 RMS 0.000757024 Search for a local minimum. Step number 25 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 8 12 14 15 16 18 17 19 20 21 22 23 24 25 DE= 1.19D-06 DEPred=-3.97D-07 R=-3.00D+00 Trust test=-3.00D+00 RLast= 6.74D-02 DXMaxT set to 2.47D-01 ITU= -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00004 0.00031 0.00082 0.00114 0.00211 Eigenvalues --- 0.00288 0.00671 0.01200 0.01748 0.01974 Eigenvalues --- 0.02059 0.02135 0.02162 0.02272 0.02348 Eigenvalues --- 0.02381 0.02483 0.02534 0.02581 0.02945 Eigenvalues --- 0.03264 0.03554 0.03836 0.04215 0.04619 Eigenvalues --- 0.04887 0.05231 0.05368 0.05415 0.05605 Eigenvalues --- 0.06389 0.06896 0.08023 0.08988 0.11155 Eigenvalues --- 0.11966 0.12577 0.12840 0.13363 0.13514 Eigenvalues --- 0.13668 0.14026 0.14237 0.14429 0.14652 Eigenvalues --- 0.15036 0.15495 0.15695 0.15952 0.15980 Eigenvalues --- 0.16032 0.16143 0.16436 0.16652 0.16829 Eigenvalues --- 0.17321 0.18572 0.19661 0.19816 0.19984 Eigenvalues --- 0.21683 0.21907 0.22338 0.23398 0.27061 Eigenvalues --- 0.30369 0.32396 0.32778 0.33558 0.33785 Eigenvalues --- 0.33834 0.33898 0.33996 0.34067 0.34220 Eigenvalues --- 0.34240 0.34376 0.34512 0.34601 0.34727 Eigenvalues --- 0.34785 0.34979 0.35125 0.35130 0.35144 Eigenvalues --- 0.35162 0.35317 0.35623 0.36696 0.41502 Eigenvalues --- 0.41755 0.45536 0.45791 0.46741 0.59703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 4.34D-05 Eigenvector: D58 D57 D54 D56 D30 1 0.28049 0.25670 0.24287 0.23862 -0.23549 D53 D55 D27 D33 D29 1 0.21908 0.21482 -0.21233 -0.20458 -0.19791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.60144882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02634 0.73261 0.22399 -0.95413 -0.02880 Iteration 1 RMS(Cart)= 0.08624666 RMS(Int)= 0.00123654 Iteration 2 RMS(Cart)= 0.00235629 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000174 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53430 0.00007 0.00013 0.00008 0.00021 2.53451 R2 2.83980 0.00000 0.00031 -0.00088 -0.00058 2.83922 R3 2.06151 -0.00001 -0.00002 0.00029 0.00027 2.06178 R4 2.87923 0.00004 -0.00056 0.00107 0.00052 2.87974 R5 2.06374 0.00001 0.00001 0.00007 0.00009 2.06383 R6 2.08380 0.00005 0.00009 -0.00029 -0.00019 2.08360 R7 2.94415 -0.00005 0.00038 0.00153 0.00191 2.94606 R8 3.64989 -0.00007 -0.00096 -0.00180 -0.00276 3.64713 R9 2.07384 0.00000 -0.00002 -0.00010 -0.00012 2.07372 R10 2.06627 0.00000 0.00014 0.00015 0.00029 2.06656 R11 2.07320 0.00006 -0.00026 -0.00023 -0.00048 2.07272 R12 3.57690 -0.00006 0.00086 -0.00159 -0.00072 3.57618 R13 3.58583 -0.00010 -0.00125 0.00043 -0.00082 3.58501 R14 3.59025 -0.00007 -0.00044 -0.00017 -0.00060 3.58965 R15 2.07175 0.00000 0.00007 0.00008 0.00015 2.07190 R16 2.07120 0.00003 0.00015 -0.00001 0.00013 2.07133 R17 2.07066 0.00003 -0.00014 -0.00045 -0.00059 2.07007 R18 2.07300 0.00000 0.00016 0.00015 0.00030 2.07330 R19 2.07175 0.00002 0.00007 -0.00066 -0.00059 2.07116 R20 2.06657 -0.00004 -0.00022 0.00077 0.00055 2.06712 R21 2.66197 0.00004 0.00013 -0.00019 -0.00006 2.66191 R22 2.65755 0.00000 -0.00017 0.00039 0.00023 2.65778 R23 2.63674 -0.00003 -0.00009 0.00011 0.00002 2.63676 R24 2.05819 0.00002 0.00006 0.00003 0.00009 2.05828 R25 2.63908 0.00002 0.00012 -0.00022 -0.00010 2.63899 R26 2.05478 0.00000 -0.00001 0.00001 0.00000 2.05478 R27 2.63634 0.00000 -0.00013 0.00023 0.00010 2.63643 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.64007 0.00001 0.00012 -0.00006 0.00006 2.64012 R30 2.05482 0.00000 0.00002 -0.00006 -0.00004 2.05479 R31 2.05529 0.00001 -0.00011 0.00042 0.00031 2.05560 R32 2.07559 -0.00001 0.00003 0.00057 0.00060 2.07619 R33 2.07685 0.00001 -0.00005 -0.00027 -0.00031 2.07653 R34 2.06275 0.00002 0.00021 -0.00092 -0.00071 2.06204 A1 2.24985 0.00014 -0.00042 0.00209 0.00168 2.25153 A2 2.02979 -0.00008 -0.00008 -0.00012 -0.00020 2.02959 A3 1.99769 -0.00006 0.00003 -0.00220 -0.00217 1.99552 A4 2.30578 0.00033 -0.00112 0.00275 0.00161 2.30739 A5 2.00145 0.00021 -0.00001 -0.00051 -0.00054 2.00091 A6 1.96811 -0.00019 0.00083 -0.00323 -0.00242 1.96569 A7 1.90926 0.00010 0.00066 -0.00066 -0.00004 1.90922 A8 1.87202 0.00081 0.00009 -0.00124 -0.00116 1.87086 A9 2.06244 -0.00053 0.00222 -0.00014 0.00205 2.06450 A10 1.80235 0.00225 -0.00206 -0.00307 -0.00511 1.79724 A11 1.92782 -0.00181 -0.00070 0.01026 0.00956 1.93737 A12 1.87061 -0.00033 -0.00084 -0.00621 -0.00703 1.86358 A13 1.92540 0.00001 -0.00035 0.00011 -0.00024 1.92516 A14 1.95467 0.00006 0.00015 -0.00041 -0.00026 1.95440 A15 1.94809 -0.00006 0.00037 -0.00043 -0.00005 1.94803 A16 1.88169 -0.00002 -0.00043 0.00008 -0.00034 1.88134 A17 1.86951 0.00001 0.00008 -0.00021 -0.00013 1.86938 A18 1.88104 0.00001 0.00016 0.00089 0.00105 1.88209 A19 1.89627 -0.00012 0.00084 -0.00347 -0.00260 1.89367 A20 2.03489 0.00011 0.00159 0.00969 0.01128 2.04617 A21 1.86973 0.00001 -0.00122 -0.00427 -0.00551 1.86422 A22 1.89565 0.00004 -0.00147 -0.00704 -0.00850 1.88715 A23 1.92217 0.00007 0.00062 0.00219 0.00281 1.92497 A24 1.84323 -0.00010 -0.00039 0.00312 0.00274 1.84597 A25 1.94273 0.00005 -0.00037 -0.00023 -0.00060 1.94213 A26 1.91871 -0.00002 0.00012 -0.00159 -0.00147 1.91725 A27 1.96381 -0.00007 0.00105 0.00037 0.00142 1.96523 A28 1.88021 0.00001 -0.00059 -0.00163 -0.00222 1.87799 A29 1.88088 0.00001 -0.00027 0.00023 -0.00005 1.88083 A30 1.87423 0.00002 -0.00001 0.00290 0.00289 1.87713 A31 1.88689 -0.00002 -0.00129 -0.00226 -0.00355 1.88334 A32 1.96758 -0.00004 -0.00036 0.00357 0.00322 1.97080 A33 1.97089 0.00001 0.00101 -0.00074 0.00026 1.97114 A34 1.87005 0.00001 -0.00037 -0.00011 -0.00048 1.86957 A35 1.87921 0.00003 0.00051 -0.00213 -0.00162 1.87759 A36 1.88471 0.00002 0.00047 0.00142 0.00188 1.88659 A37 2.10087 -0.00002 -0.00045 0.00021 -0.00025 2.10062 A38 2.13664 0.00001 0.00042 -0.00033 0.00007 2.13671 A39 2.04551 0.00001 0.00002 -0.00001 0.00000 2.04552 A40 2.12318 0.00000 -0.00004 0.00019 0.00016 2.12334 A41 2.09199 0.00000 -0.00008 0.00071 0.00063 2.09262 A42 2.06801 0.00001 0.00012 -0.00091 -0.00079 2.06722 A43 2.09368 0.00000 0.00000 -0.00006 -0.00007 2.09361 A44 2.09375 0.00000 0.00001 -0.00003 -0.00002 2.09373 A45 2.09575 0.00000 -0.00001 0.00010 0.00009 2.09584 A46 2.08698 0.00000 0.00003 -0.00009 -0.00006 2.08692 A47 2.09778 -0.00001 0.00002 0.00004 0.00006 2.09785 A48 2.09842 0.00000 -0.00005 0.00005 0.00000 2.09842 A49 2.09555 0.00001 -0.00004 0.00025 0.00022 2.09577 A50 2.09534 -0.00001 0.00003 -0.00006 -0.00003 2.09531 A51 2.09230 0.00000 0.00001 -0.00019 -0.00019 2.09211 A52 2.12146 -0.00002 0.00003 -0.00028 -0.00025 2.12120 A53 2.09081 0.00001 -0.00022 0.00086 0.00064 2.09145 A54 2.07092 0.00001 0.00019 -0.00058 -0.00039 2.07053 A55 1.91785 0.00001 -0.00012 -0.00246 -0.00257 1.91528 A56 1.95493 -0.00002 0.00076 -0.00176 -0.00101 1.95392 A57 1.96448 0.00003 0.00013 0.00158 0.00170 1.96618 A58 1.85506 0.00001 -0.00001 -0.00097 -0.00098 1.85408 A59 1.87959 -0.00001 -0.00036 0.00055 0.00020 1.87979 A60 1.88716 -0.00002 -0.00045 0.00305 0.00259 1.88975 D1 0.21954 -0.00152 0.00651 0.00880 0.01532 0.23485 D2 -3.06860 0.00167 0.00378 -0.00069 0.00308 -3.06551 D3 -3.04570 -0.00156 0.00181 0.00628 0.00809 -3.03760 D4 -0.05065 0.00164 -0.00092 -0.00320 -0.00414 -0.05478 D5 2.19629 -0.00001 -0.01322 -0.02319 -0.03641 2.15988 D6 -2.02921 -0.00001 -0.01283 -0.02709 -0.03992 -2.06913 D7 0.10167 -0.00002 -0.01277 -0.02324 -0.03601 0.06566 D8 -0.82354 0.00003 -0.00858 -0.02083 -0.02941 -0.85295 D9 1.23414 0.00003 -0.00820 -0.02472 -0.03292 1.20122 D10 -2.91815 0.00002 -0.00813 -0.02088 -0.02901 -2.94717 D11 -1.30899 0.00627 0.00000 0.00000 0.00000 -1.30899 D12 3.03070 0.00321 0.00204 0.00450 0.00652 3.03722 D13 0.91633 0.00335 0.00155 0.01384 0.01538 0.93171 D14 1.97699 0.00309 0.00274 0.00919 0.01193 1.98892 D15 0.03350 0.00003 0.00478 0.01368 0.01845 0.05195 D16 -2.08086 0.00017 0.00429 0.02302 0.02731 -2.05356 D17 0.95358 0.00059 0.00473 0.00960 0.01432 0.96790 D18 3.04954 0.00061 0.00404 0.00951 0.01355 3.06308 D19 -1.12275 0.00061 0.00462 0.01006 0.01467 -1.10808 D20 -1.06224 -0.00089 0.00489 0.01226 0.01715 -1.04509 D21 1.03372 -0.00087 0.00420 0.01217 0.01638 1.05010 D22 -3.13857 -0.00086 0.00478 0.01272 0.01751 -3.12106 D23 -3.09837 0.00025 0.00696 0.00471 0.01168 -3.08670 D24 -1.00242 0.00026 0.00628 0.00462 0.01090 -0.99151 D25 1.10848 0.00027 0.00686 0.00518 0.01203 1.12051 D26 0.90515 0.00085 0.02245 0.03403 0.05645 0.96160 D27 -1.24278 0.00081 0.02255 0.03920 0.06174 -1.18105 D28 2.98130 0.00087 0.02296 0.03238 0.05533 3.03663 D29 3.12163 -0.00118 0.02467 0.04273 0.06742 -3.09413 D30 0.97370 -0.00122 0.02478 0.04790 0.07271 1.04640 D31 -1.08540 -0.00116 0.02519 0.04108 0.06630 -1.01910 D32 -1.20994 0.00040 0.02149 0.04082 0.06229 -1.14764 D33 2.92532 0.00037 0.02160 0.04599 0.06757 2.99289 D34 0.86621 0.00043 0.02201 0.03917 0.06117 0.92739 D35 -3.13932 -0.00004 0.00056 0.02118 0.02172 -3.11760 D36 -1.05741 -0.00002 -0.00033 0.01797 0.01762 -1.03979 D37 1.03057 -0.00004 0.00043 0.02079 0.02121 1.05177 D38 -0.90975 0.00004 0.00213 0.02616 0.02830 -0.88146 D39 1.17216 0.00007 0.00124 0.02295 0.02420 1.19636 D40 -3.02305 0.00004 0.00200 0.02577 0.02779 -2.99527 D41 1.10096 -0.00002 0.00118 0.02712 0.02830 1.12926 D42 -3.10031 0.00000 0.00029 0.02391 0.02420 -3.07611 D43 -1.01234 -0.00002 0.00105 0.02673 0.02779 -0.98455 D44 -2.91461 0.00001 -0.01127 -0.02860 -0.03989 -2.95450 D45 -0.85074 -0.00002 -0.01277 -0.02808 -0.04088 -0.89162 D46 1.29133 -0.00002 -0.01165 -0.02401 -0.03568 1.25565 D47 1.22032 0.00005 -0.01235 -0.02528 -0.03762 1.18270 D48 -2.99899 0.00002 -0.01385 -0.02476 -0.03862 -3.03761 D49 -0.85692 0.00003 -0.01273 -0.02068 -0.03341 -0.89033 D50 -0.84111 0.00001 -0.01215 -0.02599 -0.03812 -0.87922 D51 1.22277 -0.00002 -0.01365 -0.02547 -0.03911 1.18366 D52 -2.91835 -0.00002 -0.01253 -0.02139 -0.03391 -2.95226 D53 1.14499 0.00005 -0.01528 -0.06775 -0.08305 1.06194 D54 -2.01634 0.00004 -0.01548 -0.07629 -0.09178 -2.10812 D55 -3.07885 -0.00005 -0.01464 -0.07318 -0.08783 3.11651 D56 0.04300 -0.00006 -0.01484 -0.08172 -0.09656 -0.05356 D57 -1.03526 -0.00003 -0.01627 -0.07864 -0.09491 -1.13017 D58 2.08659 -0.00004 -0.01647 -0.08718 -0.10364 1.98295 D59 3.12476 -0.00001 -0.00041 -0.00990 -0.01031 3.11445 D60 -0.01642 -0.00001 -0.00007 -0.01238 -0.01245 -0.02887 D61 0.00190 0.00000 -0.00023 -0.00180 -0.00203 -0.00012 D62 -3.13928 0.00000 0.00011 -0.00427 -0.00416 3.13975 D63 -3.12146 0.00002 0.00007 0.01072 0.01079 -3.11067 D64 0.01861 0.00001 0.00033 0.01147 0.01180 0.03041 D65 0.00098 0.00001 -0.00013 0.00244 0.00231 0.00330 D66 3.14105 0.00000 0.00014 0.00319 0.00333 -3.13881 D67 -0.00318 -0.00001 0.00044 -0.00016 0.00029 -0.00289 D68 3.14050 0.00000 0.00044 -0.00129 -0.00085 3.13965 D69 3.13801 0.00000 0.00010 0.00229 0.00239 3.14040 D70 -0.00150 0.00000 0.00010 0.00116 0.00126 -0.00024 D71 0.00152 0.00001 -0.00029 0.00153 0.00124 0.00276 D72 -3.13968 0.00000 -0.00005 -0.00073 -0.00078 -3.14046 D73 3.14103 0.00000 -0.00029 0.00267 0.00238 -3.13978 D74 -0.00017 0.00000 -0.00005 0.00040 0.00035 0.00018 D75 0.00131 0.00000 -0.00006 -0.00090 -0.00096 0.00035 D76 -3.14093 0.00000 -0.00009 -0.00210 -0.00219 3.14006 D77 -3.14068 0.00000 -0.00030 0.00137 0.00106 -3.13961 D78 0.00027 0.00000 -0.00033 0.00017 -0.00017 0.00010 D79 -0.00259 0.00000 0.00027 -0.00114 -0.00086 -0.00346 D80 3.14051 0.00000 0.00001 -0.00188 -0.00187 3.13864 D81 3.13965 0.00000 0.00031 0.00006 0.00036 3.14001 D82 -0.00044 0.00000 0.00004 -0.00068 -0.00064 -0.00108 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.304206 0.001800 NO RMS Displacement 0.086582 0.001200 NO Predicted change in Energy=-1.660117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095164 0.257697 -0.063472 2 6 0 1.121174 -0.275717 0.615943 3 6 0 2.016185 0.276523 1.718776 4 1 0 2.735866 0.989494 1.283523 5 6 0 2.928836 -0.892181 2.200077 6 1 0 3.479377 -1.319314 1.352331 7 1 0 3.661338 -0.560841 2.941404 8 1 0 2.342907 -1.704777 2.646646 9 14 0 1.178336 1.013738 3.293369 10 6 0 0.024969 -0.294401 4.028093 11 1 0 -0.495196 0.086722 4.914816 12 1 0 -0.737039 -0.574589 3.291696 13 1 0 0.555303 -1.207829 4.318560 14 6 0 0.190169 2.619066 3.080176 15 1 0 -0.051207 3.001886 4.079632 16 1 0 0.755271 3.402541 2.562422 17 1 0 -0.753082 2.471356 2.546306 18 6 0 2.572575 1.424435 4.516379 19 6 0 3.572074 2.354714 4.170252 20 6 0 4.590317 2.700416 5.059389 21 6 0 4.633036 2.121861 6.329678 22 6 0 3.655362 1.197424 6.698446 23 6 0 2.641670 0.854473 5.800292 24 1 0 1.893103 0.129091 6.111308 25 1 0 3.681936 0.741092 7.685044 26 1 0 5.423955 2.389124 7.025906 27 1 0 5.349032 3.420580 4.762695 28 1 0 3.561824 2.821732 3.186313 29 6 0 -0.342753 1.692758 -0.142116 30 1 0 -0.368553 2.015813 -1.191900 31 1 0 -1.360439 1.833632 0.247688 32 1 0 0.326077 2.366367 0.396025 33 1 0 -0.435519 -0.412120 -0.741784 34 1 0 1.272520 -1.344122 0.447547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341205 0.000000 3 C 2.620512 1.523895 0.000000 4 H 3.053396 2.157233 1.102595 0.000000 5 C 3.804677 2.481361 1.558990 2.101907 0.000000 6 H 3.993039 2.681881 2.195884 2.426549 1.097366 7 H 4.734646 3.455648 2.214164 2.451246 1.093577 8 H 4.030929 2.767418 2.212066 3.044933 1.096836 9 Si 3.607387 2.972301 1.929979 2.542827 2.809281 10 C 4.129242 3.583962 3.102231 4.065712 3.483019 11 H 5.016084 4.606986 4.069119 4.943789 4.477951 12 H 3.555617 3.271381 3.283094 4.305831 3.838116 13 H 4.643457 3.859847 3.331119 4.335267 3.197071 14 C 3.932889 3.913948 3.267301 3.516254 4.539133 15 H 4.971650 4.910632 4.156364 4.431222 5.251394 16 H 4.149832 4.177589 3.474714 3.373594 4.827040 17 H 3.525727 3.845198 3.629179 3.995409 4.998977 18 C 5.336091 4.495607 3.074712 3.266067 3.295282 19 C 5.866071 5.055610 3.570630 3.300950 3.851969 20 C 7.239956 6.374679 4.864268 4.541300 4.882923 21 C 8.058520 7.122382 5.613697 5.508647 5.389096 22 C 7.699456 6.751970 5.322788 5.496371 5.012944 23 C 6.420635 5.519666 4.169416 4.519769 4.011834 24 H 6.432498 5.564062 4.396728 4.975747 4.172944 25 H 8.552081 7.587067 6.211835 6.475818 5.772313 26 H 9.121308 8.167186 6.651436 6.493054 6.346748 27 H 7.803771 6.980899 5.500764 4.984321 5.569943 28 H 5.399362 4.707204 3.319752 2.767655 3.894417 29 C 1.502450 2.567611 3.321631 3.464812 4.782371 30 H 2.139943 3.276994 4.145376 4.101033 5.552901 31 H 2.167758 3.277708 3.998785 4.308740 5.444241 32 H 2.170472 2.767879 2.995595 2.913849 4.543907 33 H 1.091049 2.070101 3.541107 4.015479 4.494874 34 H 2.052592 1.092132 2.189874 2.878542 2.453363 6 7 8 9 10 6 H 0.000000 7 H 1.770182 0.000000 8 H 1.765049 1.770235 0.000000 9 Si 3.808615 2.961161 3.027341 0.000000 10 C 4.488104 3.804610 3.044731 1.892432 0.000000 11 H 5.519553 4.646554 4.050788 2.507819 1.096405 12 H 4.700416 4.412324 3.343572 2.488261 1.096103 13 H 4.166672 3.458700 2.497555 2.524786 1.095434 14 C 5.414349 4.709573 4.849520 1.897105 3.068245 15 H 6.210955 5.269874 5.471554 2.466317 3.297570 16 H 5.583995 4.929224 5.349054 2.533703 4.043379 17 H 5.805899 5.370049 5.199548 2.532416 3.232718 18 C 4.285049 2.758128 3.652480 1.899559 3.111770 19 C 4.631172 3.165200 4.506849 2.880472 4.429443 20 C 5.579847 3.998081 5.502536 4.195869 5.556518 21 C 6.160081 4.429615 5.783820 4.730968 5.689454 22 C 5.911504 4.148119 5.153871 4.214729 4.747218 23 C 5.021102 3.349041 4.072407 2.907124 3.362695 24 H 5.221303 3.694719 3.945792 3.038794 2.830027 25 H 6.662549 4.919102 5.758535 5.062524 5.274366 26 H 7.051479 5.337815 6.740237 5.817972 6.733293 27 H 6.131296 4.692241 6.307435 5.034532 6.533480 28 H 4.529741 3.392887 4.718716 2.993546 4.788342 29 C 5.090641 5.533493 5.151039 3.818028 4.634076 30 H 5.692342 6.321659 5.994101 4.849192 5.721912 31 H 5.880912 6.181250 5.655980 4.048924 4.554047 32 H 4.943892 5.115806 5.070218 3.309162 4.512457 33 H 4.531526 5.511100 4.568596 4.573845 4.793499 34 H 2.385260 3.541087 2.472213 3.696901 3.934286 11 12 13 14 15 11 H 0.000000 12 H 1.769276 0.000000 13 H 1.770573 1.767934 0.000000 14 C 3.201312 3.332250 4.038817 0.000000 15 H 3.064774 3.725906 4.259887 1.097144 0.000000 16 H 4.253479 4.310033 4.937562 1.096012 1.764329 17 H 3.370879 3.135863 4.288257 1.093873 1.767817 18 C 3.370378 4.055797 3.322248 3.027487 3.092464 19 C 4.716020 5.284044 4.670611 3.563064 3.681740 20 C 5.719680 6.498546 5.666086 4.825474 4.753373 21 C 5.695822 6.733340 5.635542 5.526802 5.270606 22 C 4.652110 5.834309 4.589059 5.207735 4.883946 23 C 3.348647 4.444203 3.286570 4.064809 3.850148 24 H 2.671584 3.919569 2.605956 4.276415 4.020075 25 H 5.054779 6.368662 4.990725 6.076514 5.660966 26 H 6.692840 7.790106 6.631105 6.558519 6.247672 27 H 6.729989 7.427346 6.678267 5.485176 5.459346 28 H 5.189163 5.479628 5.153495 3.379407 3.726187 29 C 5.308027 4.133689 5.396067 3.394881 4.429669 30 H 6.405420 5.191204 6.450624 4.350485 5.372346 31 H 5.057907 3.931175 5.430704 3.323294 4.214582 32 H 5.127450 4.261965 5.311657 2.699443 3.757018 33 H 5.678867 4.047996 5.217467 4.918024 5.920235 34 H 5.012846 3.566467 3.939253 4.879455 5.816535 16 17 18 19 20 16 H 0.000000 17 H 1.772708 0.000000 18 C 3.321663 4.004650 0.000000 19 C 3.408436 4.621448 1.408624 0.000000 20 C 4.629838 5.909311 2.448319 1.395311 0.000000 21 C 5.556026 6.591382 2.831953 2.417226 1.396491 22 C 5.511784 6.188501 2.446503 2.781730 2.412391 23 C 4.531551 4.972632 1.406437 2.402791 2.784541 24 H 4.960316 5.019735 2.164116 3.397063 3.872106 25 H 6.472243 7.004985 3.426088 3.869058 3.399731 26 H 6.538066 7.630816 3.919020 3.403734 2.158482 27 H 5.093542 6.561189 3.428407 2.155142 1.087342 28 H 2.933142 4.376161 2.167978 1.089196 2.140310 29 C 3.382830 2.828816 5.502064 5.861789 7.239213 30 H 4.157034 3.785442 6.448597 6.663037 8.008601 31 H 3.506522 2.461548 5.818742 6.323584 7.701641 32 H 2.439496 2.408177 4.786575 4.978094 6.327898 33 H 5.185306 4.384839 6.330074 6.916955 8.282542 34 H 5.222170 4.802679 5.090230 5.729560 6.973890 21 22 23 24 25 21 C 0.000000 22 C 1.395141 0.000000 23 C 2.419103 1.397093 0.000000 24 H 3.395003 2.142807 1.087778 0.000000 25 H 2.155952 1.087346 2.155759 2.459900 0.000000 26 H 1.087067 2.157614 3.405642 4.290822 2.486987 27 H 2.157489 3.399716 3.871863 4.959445 4.301045 28 H 3.393827 3.870685 3.398482 4.311675 4.958031 29 C 8.174761 7.938738 6.702366 6.822713 8.852582 30 H 9.033343 8.894898 7.700708 7.874748 9.840300 31 H 8.543736 8.196054 6.914263 6.919035 9.051710 32 H 7.336070 7.222955 6.070741 6.334464 8.187374 33 H 9.061837 8.641930 7.339762 7.258117 9.449590 34 H 7.609571 7.156195 5.946450 5.885037 7.907892 26 27 28 29 30 26 H 0.000000 27 H 2.488300 0.000000 28 H 4.289191 2.457176 0.000000 29 C 9.226071 7.709666 5.253450 0.000000 30 H 10.061056 8.373849 5.938528 1.098671 0.000000 31 H 9.606290 8.241401 5.817261 1.098853 1.757681 32 H 8.363265 6.738638 4.296874 1.091182 1.768306 33 H 10.125088 8.857195 6.470432 2.190598 2.470212 34 H 8.628229 7.611887 5.485990 3.489907 4.082900 31 32 33 34 31 H 0.000000 32 H 1.774865 0.000000 33 H 2.622582 3.097520 0.000000 34 H 4.131651 3.829640 2.280468 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1473910 0.3331133 0.3286902 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7416688389 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.004406 -0.003191 0.002793 Rot= 1.000000 0.000139 -0.000498 -0.000589 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) = -796.929809993 A.U. after 12 cycles NFock= 12 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 0.005532238 0.002961829 -0.006085522 2 6 -0.010362289 -0.003631204 0.010575387 3 6 0.010164112 -0.006307637 -0.005722445 4 1 -0.005666464 0.006589028 0.001489803 5 6 -0.000119281 0.000062878 -0.000033091 6 1 0.000039775 0.000025329 -0.000017908 7 1 0.000019667 -0.000037583 -0.000007719 8 1 0.000030706 -0.000032578 0.000027705 9 14 0.000201715 0.000351269 -0.000065236 10 6 -0.000084699 0.000052397 0.000114123 11 1 0.000031400 -0.000041915 0.000013166 12 1 -0.000001729 -0.000079033 -0.000061895 13 1 -0.000021618 -0.000119931 -0.000015406 14 6 -0.000120546 -0.000193792 -0.000165588 15 1 0.000084505 -0.000002877 0.000056807 16 1 0.000070469 -0.000005498 -0.000130611 17 1 0.000062961 0.000000271 -0.000190594 18 6 -0.000056946 0.000054489 0.000108477 19 6 0.000127832 0.000079670 0.000053748 20 6 -0.000033173 0.000005239 -0.000003907 21 6 0.000011467 -0.000141063 0.000008205 22 6 0.000078753 -0.000009391 -0.000025375 23 6 -0.000036324 0.000004818 -0.000044325 24 1 -0.000023957 0.000088971 -0.000061842 25 1 0.000009072 -0.000003186 0.000019441 26 1 -0.000015113 0.000009330 0.000016942 27 1 -0.000012998 0.000014199 0.000019428 28 1 -0.000125634 0.000021143 0.000032419 29 6 -0.000165186 -0.000223287 -0.000323896 30 1 0.000013652 0.000107255 0.000105555 31 1 0.000088259 0.000141550 0.000179665 32 1 0.000123364 0.000236136 0.000381363 33 1 0.000147208 -0.000012735 -0.000011818 34 1 0.000008804 0.000035907 -0.000235056 ------------------------------------------------------------------- Cartesian Forces: Max 0.010575387 RMS 0.002350351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580198 RMS 0.000823308 Search for a local minimum. Step number 26 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 20 21 22 23 24 25 26 DE= 2.76D-05 DEPred=-1.66D-05 R=-1.66D+00 Trust test=-1.66D+00 RLast= 3.44D-01 DXMaxT set to 1.23D-01 ITU= -1 -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00060 0.00084 0.00104 0.00207 Eigenvalues --- 0.00268 0.00607 0.01153 0.01677 0.01952 Eigenvalues --- 0.02030 0.02081 0.02143 0.02178 0.02278 Eigenvalues --- 0.02377 0.02423 0.02502 0.02571 0.02945 Eigenvalues --- 0.03291 0.03563 0.03837 0.04167 0.04591 Eigenvalues --- 0.04859 0.05235 0.05356 0.05407 0.05584 Eigenvalues --- 0.06398 0.06893 0.08045 0.09053 0.11154 Eigenvalues --- 0.11919 0.12583 0.12815 0.13358 0.13527 Eigenvalues --- 0.13672 0.14011 0.14293 0.14446 0.14856 Eigenvalues --- 0.15039 0.15542 0.15774 0.15953 0.15976 Eigenvalues --- 0.16032 0.16185 0.16437 0.16544 0.16836 Eigenvalues --- 0.17286 0.18581 0.19662 0.19799 0.19920 Eigenvalues --- 0.21660 0.21894 0.22227 0.23394 0.27495 Eigenvalues --- 0.30787 0.32640 0.33428 0.33560 0.33778 Eigenvalues --- 0.33834 0.33897 0.34036 0.34071 0.34197 Eigenvalues --- 0.34255 0.34373 0.34523 0.34612 0.34752 Eigenvalues --- 0.34784 0.34953 0.35123 0.35130 0.35140 Eigenvalues --- 0.35160 0.35314 0.35525 0.40455 0.41502 Eigenvalues --- 0.41740 0.45535 0.45781 0.46734 0.59898 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 26 25 24 23 22 RFO step: Lambda=-2.06323990D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17334 0.33818 -0.34193 0.12678 0.70363 Iteration 1 RMS(Cart)= 0.06806271 RMS(Int)= 0.00075229 Iteration 2 RMS(Cart)= 0.00143897 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 -0.00021 -0.00012 0.00003 -0.00009 2.53442 R2 2.83922 0.00020 0.00051 -0.00031 0.00020 2.83942 R3 2.06178 -0.00005 -0.00028 0.00002 -0.00026 2.06152 R4 2.87974 -0.00046 -0.00073 0.00045 -0.00028 2.87947 R5 2.06383 0.00001 -0.00008 0.00005 -0.00003 2.06380 R6 2.08360 -0.00003 0.00021 0.00030 0.00051 2.08411 R7 2.94606 -0.00003 -0.00149 -0.00069 -0.00218 2.94388 R8 3.64713 -0.00029 0.00204 -0.00030 0.00174 3.64888 R9 2.07372 0.00002 0.00011 0.00013 0.00024 2.07397 R10 2.06656 0.00000 -0.00021 0.00000 -0.00021 2.06635 R11 2.07272 0.00002 0.00039 0.00019 0.00058 2.07330 R12 3.57618 0.00019 0.00076 -0.00104 -0.00028 3.57590 R13 3.58501 -0.00017 0.00012 -0.00096 -0.00084 3.58416 R14 3.58965 0.00005 0.00054 -0.00136 -0.00082 3.58883 R15 2.07190 -0.00001 -0.00016 -0.00022 -0.00039 2.07152 R16 2.07133 0.00006 -0.00001 0.00037 0.00036 2.07170 R17 2.07007 0.00008 0.00056 0.00000 0.00055 2.07062 R18 2.07330 0.00003 -0.00020 0.00004 -0.00016 2.07314 R19 2.07116 0.00010 0.00050 0.00050 0.00100 2.07216 R20 2.06712 0.00004 -0.00051 -0.00014 -0.00065 2.06647 R21 2.66191 0.00001 0.00018 0.00008 0.00026 2.66217 R22 2.65778 -0.00012 -0.00030 -0.00029 -0.00059 2.65719 R23 2.63676 0.00001 -0.00012 -0.00024 -0.00036 2.63640 R24 2.05828 -0.00002 0.00003 -0.00011 -0.00008 2.05820 R25 2.63899 0.00005 0.00018 0.00022 0.00040 2.63939 R26 2.05478 0.00000 -0.00001 0.00000 -0.00001 2.05477 R27 2.63643 -0.00007 -0.00019 -0.00015 -0.00035 2.63609 R28 2.05426 0.00000 0.00001 0.00000 0.00002 2.05428 R29 2.64012 0.00001 0.00006 0.00024 0.00030 2.64042 R30 2.05479 0.00002 0.00004 0.00002 0.00006 2.05485 R31 2.05560 -0.00006 -0.00030 0.00006 -0.00024 2.05537 R32 2.07619 -0.00007 -0.00055 -0.00012 -0.00067 2.07551 R33 2.07653 0.00000 0.00023 0.00018 0.00041 2.07694 R34 2.06204 0.00041 0.00083 0.00066 0.00149 2.06352 A1 2.25153 -0.00081 -0.00187 0.00165 -0.00021 2.25132 A2 2.02959 0.00029 0.00005 -0.00115 -0.00109 2.02849 A3 1.99552 0.00052 0.00220 -0.00075 0.00145 1.99698 A4 2.30739 -0.00126 -0.00152 0.00092 -0.00061 2.30678 A5 2.00091 0.00086 0.00058 -0.00089 -0.00032 2.00059 A6 1.96569 0.00078 0.00219 0.00040 0.00258 1.96827 A7 1.90922 0.00040 0.00025 0.00065 0.00090 1.91012 A8 1.87086 0.00111 0.00074 -0.00129 -0.00054 1.87032 A9 2.06450 -0.00130 -0.00059 -0.00133 -0.00190 2.06260 A10 1.79724 0.00220 0.00442 0.00367 0.00808 1.80532 A11 1.93737 -0.00206 -0.00841 0.00008 -0.00834 1.92904 A12 1.86358 0.00032 0.00488 -0.00117 0.00371 1.86729 A13 1.92516 -0.00003 0.00022 -0.00010 0.00011 1.92527 A14 1.95440 0.00005 0.00058 0.00167 0.00225 1.95665 A15 1.94803 0.00006 -0.00033 -0.00073 -0.00105 1.94698 A16 1.88134 -0.00003 0.00009 -0.00042 -0.00033 1.88102 A17 1.86938 -0.00001 0.00015 -0.00036 -0.00021 1.86918 A18 1.88209 -0.00005 -0.00073 -0.00015 -0.00088 1.88121 A19 1.89367 0.00005 0.00170 -0.00351 -0.00181 1.89186 A20 2.04617 -0.00056 -0.00817 -0.00062 -0.00879 2.03739 A21 1.86422 0.00033 0.00394 0.00145 0.00538 1.86960 A22 1.88715 0.00028 0.00690 0.00458 0.01147 1.89863 A23 1.92497 -0.00021 -0.00168 0.00197 0.00030 1.92528 A24 1.84597 0.00011 -0.00284 -0.00369 -0.00653 1.83944 A25 1.94213 0.00002 0.00072 0.00372 0.00444 1.94657 A26 1.91725 -0.00001 0.00097 -0.00287 -0.00190 1.91535 A27 1.96523 0.00007 -0.00101 -0.00239 -0.00340 1.96183 A28 1.87799 0.00002 0.00176 0.00052 0.00228 1.88027 A29 1.88083 -0.00004 0.00017 0.00110 0.00128 1.88211 A30 1.87713 -0.00007 -0.00261 -0.00002 -0.00265 1.87447 A31 1.88334 -0.00002 0.00239 0.00060 0.00299 1.88634 A32 1.97080 -0.00012 -0.00300 -0.00353 -0.00653 1.96427 A33 1.97114 -0.00001 0.00057 0.00179 0.00235 1.97350 A34 1.86957 0.00007 0.00020 -0.00032 -0.00012 1.86945 A35 1.87759 0.00012 0.00184 0.00151 0.00334 1.88093 A36 1.88659 -0.00002 -0.00176 0.00007 -0.00169 1.88490 A37 2.10062 0.00020 -0.00040 -0.00025 -0.00064 2.09998 A38 2.13671 -0.00020 0.00058 0.00013 0.00071 2.13743 A39 2.04552 0.00000 -0.00002 0.00003 0.00001 2.04553 A40 2.12334 -0.00003 -0.00010 0.00015 0.00004 2.12338 A41 2.09262 -0.00007 -0.00055 -0.00052 -0.00106 2.09156 A42 2.06722 0.00010 0.00065 0.00037 0.00102 2.06825 A43 2.09361 0.00000 0.00003 -0.00009 -0.00005 2.09356 A44 2.09373 0.00001 0.00009 0.00008 0.00016 2.09389 A45 2.09584 -0.00001 -0.00012 0.00001 -0.00011 2.09573 A46 2.08692 0.00000 0.00004 -0.00010 -0.00006 2.08686 A47 2.09785 0.00001 -0.00005 -0.00006 -0.00010 2.09774 A48 2.09842 -0.00001 0.00000 0.00016 0.00016 2.09858 A49 2.09577 -0.00003 -0.00014 0.00017 0.00002 2.09579 A50 2.09531 0.00000 0.00004 -0.00012 -0.00008 2.09522 A51 2.09211 0.00003 0.00011 -0.00005 0.00006 2.09217 A52 2.12120 0.00005 0.00019 -0.00015 0.00004 2.12124 A53 2.09145 -0.00010 -0.00046 0.00003 -0.00043 2.09102 A54 2.07053 0.00005 0.00026 0.00012 0.00039 2.07092 A55 1.91528 0.00023 0.00240 0.00052 0.00292 1.91820 A56 1.95392 0.00010 0.00142 -0.00090 0.00052 1.95444 A57 1.96618 -0.00010 -0.00178 0.00094 -0.00084 1.96534 A58 1.85408 -0.00001 0.00089 0.00049 0.00138 1.85546 A59 1.87979 -0.00001 -0.00009 -0.00025 -0.00034 1.87946 A60 1.88975 -0.00020 -0.00278 -0.00081 -0.00359 1.88616 D1 0.23485 -0.00192 -0.01196 0.00192 -0.01004 0.22482 D2 -3.06551 0.00144 -0.00059 0.00562 0.00503 -3.06048 D3 -3.03760 -0.00186 -0.00780 -0.00064 -0.00843 -3.04604 D4 -0.05478 0.00151 0.00358 0.00306 0.00664 -0.04815 D5 2.15988 -0.00003 0.02955 -0.01549 0.01407 2.17394 D6 -2.06913 0.00016 0.03309 -0.01511 0.01799 -2.05115 D7 0.06566 -0.00011 0.02918 -0.01615 0.01304 0.07870 D8 -0.85295 -0.00008 0.02558 -0.01294 0.01264 -0.84031 D9 1.20122 0.00011 0.02912 -0.01256 0.01656 1.21778 D10 -2.94717 -0.00016 0.02521 -0.01360 0.01161 -2.93556 D11 -1.30899 0.00658 0.00000 0.00000 0.00000 -1.30899 D12 3.03722 0.00330 -0.00561 -0.00391 -0.00952 3.02770 D13 0.93171 0.00287 -0.01227 -0.00042 -0.01270 0.91902 D14 1.98892 0.00325 -0.01111 -0.00355 -0.01466 1.97426 D15 0.05195 -0.00003 -0.01672 -0.00746 -0.02418 0.02777 D16 -2.05356 -0.00046 -0.02338 -0.00397 -0.02736 -2.08091 D17 0.96790 0.00088 -0.00932 0.00456 -0.00476 0.96314 D18 3.06308 0.00085 -0.00868 0.00507 -0.00360 3.05948 D19 -1.10808 0.00086 -0.00945 0.00555 -0.00390 -1.11198 D20 -1.04509 -0.00100 -0.01192 0.00269 -0.00922 -1.05430 D21 1.05010 -0.00103 -0.01127 0.00320 -0.00807 1.04203 D22 -3.12106 -0.00102 -0.01204 0.00368 -0.00836 -3.12943 D23 -3.08670 0.00018 -0.00651 0.00142 -0.00509 -3.09179 D24 -0.99151 0.00015 -0.00587 0.00193 -0.00394 -0.99545 D25 1.12051 0.00016 -0.00664 0.00241 -0.00424 1.11627 D26 0.96160 0.00118 -0.03718 -0.00860 -0.04577 0.91583 D27 -1.18105 0.00117 -0.04185 -0.01138 -0.05323 -1.23428 D28 3.03663 0.00114 -0.03608 -0.00734 -0.04342 2.99322 D29 -3.09413 -0.00143 -0.04544 -0.00878 -0.05421 3.13484 D30 1.04640 -0.00144 -0.05011 -0.01155 -0.06167 0.98473 D31 -1.01910 -0.00147 -0.04435 -0.00752 -0.05186 -1.07096 D32 -1.14764 0.00034 -0.04171 -0.00506 -0.04676 -1.19441 D33 2.99289 0.00033 -0.04638 -0.00784 -0.05422 2.93867 D34 0.92739 0.00030 -0.04061 -0.00380 -0.04441 0.88298 D35 -3.11760 0.00025 -0.01361 -0.01359 -0.02720 3.13839 D36 -1.03979 0.00029 -0.01033 -0.01246 -0.02279 -1.06258 D37 1.05177 0.00024 -0.01363 -0.01602 -0.02964 1.02213 D38 -0.88146 -0.00023 -0.01799 -0.01363 -0.03163 -0.91308 D39 1.19636 -0.00020 -0.01471 -0.01250 -0.02722 1.16914 D40 -2.99527 -0.00025 -0.01801 -0.01606 -0.03407 -3.02934 D41 1.12926 -0.00006 -0.01840 -0.01440 -0.03279 1.09647 D42 -3.07611 -0.00002 -0.01512 -0.01327 -0.02838 -3.10449 D43 -0.98455 -0.00007 -0.01842 -0.01683 -0.03524 -1.01978 D44 -2.95450 -0.00005 0.02499 0.00850 0.03349 -2.92101 D45 -0.89162 -0.00005 0.02502 0.00641 0.03142 -0.86020 D46 1.25565 -0.00018 0.02077 0.00516 0.02591 1.28157 D47 1.18270 0.00006 0.02299 0.00987 0.03286 1.21555 D48 -3.03761 0.00006 0.02301 0.00778 0.03079 -3.00682 D49 -0.89033 -0.00007 0.01877 0.00652 0.02528 -0.86505 D50 -0.87922 0.00011 0.02302 0.00724 0.03027 -0.84896 D51 1.18366 0.00011 0.02304 0.00515 0.02820 1.21185 D52 -2.95226 -0.00002 0.01880 0.00389 0.02270 -2.92956 D53 1.06194 -0.00013 0.06362 0.00231 0.06592 1.12787 D54 -2.10812 -0.00012 0.07140 -0.00162 0.06977 -2.03835 D55 3.11651 0.00000 0.06702 0.00001 0.06704 -3.09964 D56 -0.05356 0.00001 0.07480 -0.00392 0.07088 0.01732 D57 -1.13017 0.00029 0.07272 0.00434 0.07707 -1.05310 D58 1.98295 0.00030 0.08050 0.00041 0.08092 2.06387 D59 3.11445 0.00005 0.00900 -0.00235 0.00666 3.12110 D60 -0.02887 0.00007 0.01062 -0.00124 0.00938 -0.01949 D61 -0.00012 0.00004 0.00161 0.00138 0.00299 0.00287 D62 3.13975 0.00007 0.00323 0.00248 0.00571 -3.13772 D63 -3.11067 -0.00008 -0.00942 0.00258 -0.00684 -3.11752 D64 0.03041 -0.00006 -0.01046 0.00275 -0.00771 0.02270 D65 0.00330 -0.00007 -0.00188 -0.00124 -0.00312 0.00018 D66 -3.13881 -0.00005 -0.00291 -0.00107 -0.00398 3.14039 D67 -0.00289 0.00001 -0.00016 -0.00054 -0.00070 -0.00359 D68 3.13965 0.00001 0.00074 -0.00004 0.00070 3.14035 D69 3.14040 -0.00001 -0.00176 -0.00163 -0.00339 3.13701 D70 -0.00024 -0.00001 -0.00085 -0.00113 -0.00198 -0.00223 D71 0.00276 -0.00005 -0.00108 -0.00049 -0.00157 0.00119 D72 -3.14046 0.00000 0.00072 0.00011 0.00083 -3.13963 D73 -3.13978 -0.00004 -0.00199 -0.00099 -0.00297 3.14043 D74 0.00018 0.00000 -0.00019 -0.00039 -0.00058 -0.00039 D75 0.00035 0.00002 0.00082 0.00062 0.00144 0.00179 D76 3.14006 0.00004 0.00192 0.00043 0.00235 -3.14077 D77 -3.13961 -0.00003 -0.00098 0.00003 -0.00096 -3.14057 D78 0.00010 -0.00001 0.00012 -0.00017 -0.00005 0.00005 D79 -0.00346 0.00003 0.00070 0.00027 0.00097 -0.00249 D80 3.13864 0.00001 0.00172 0.00010 0.00182 3.14046 D81 3.14001 0.00002 -0.00040 0.00046 0.00006 3.14007 D82 -0.00108 0.00000 0.00062 0.00029 0.00091 -0.00017 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.228275 0.001800 NO RMS Displacement 0.068000 0.001200 NO Predicted change in Energy=-4.473971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076423 0.198997 -0.040946 2 6 0 1.123580 -0.303201 0.629847 3 6 0 2.022391 0.283676 1.711293 4 1 0 2.720465 1.006144 1.256270 5 6 0 2.956680 -0.861451 2.203879 6 1 0 3.500284 -1.300259 1.357452 7 1 0 3.695772 -0.506974 2.927592 8 1 0 2.386956 -1.671472 2.676116 9 14 0 1.187309 1.043596 3.277671 10 6 0 -0.002751 -0.237589 4.000899 11 1 0 -0.504824 0.141376 4.898654 12 1 0 -0.776467 -0.481987 3.263677 13 1 0 0.502201 -1.172582 4.268160 14 6 0 0.254349 2.677632 3.039292 15 1 0 0.037426 3.093617 4.030978 16 1 0 0.846989 3.425088 2.498470 17 1 0 -0.696583 2.555406 2.513364 18 6 0 2.572682 1.430404 4.517753 19 6 0 3.549932 2.398315 4.213235 20 6 0 4.565676 2.721734 5.113251 21 6 0 4.627932 2.082646 6.353602 22 6 0 3.671093 1.122113 6.681844 23 6 0 2.659495 0.802088 5.772688 24 1 0 1.926186 0.048992 6.052138 25 1 0 3.711712 0.620294 7.645647 26 1 0 5.416651 2.332958 7.058586 27 1 0 5.306601 3.472502 4.849282 28 1 0 3.521320 2.914285 3.254480 29 6 0 -0.399779 1.621756 -0.122599 30 1 0 -0.460494 1.936039 -1.173235 31 1 0 -1.409497 1.742191 0.294437 32 1 0 0.265112 2.317214 0.393787 33 1 0 -0.444079 -0.489764 -0.707858 34 1 0 1.303843 -1.367140 0.461756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341157 0.000000 3 C 2.619981 1.523749 0.000000 4 H 3.053721 2.157969 1.102866 0.000000 5 C 3.802587 2.479814 1.557836 2.107527 0.000000 6 H 3.990753 2.678107 2.195044 2.436771 1.097495 7 H 4.733951 3.455044 2.214659 2.456434 1.093467 8 H 4.027361 2.766857 2.210519 3.049069 1.097145 9 Si 3.600088 2.971346 1.930902 2.537328 2.812989 10 C 4.066127 3.554845 3.100842 4.061498 3.518056 11 H 4.974014 4.590432 4.070177 4.941384 4.499943 12 H 3.480186 3.252569 3.290858 4.297994 3.899174 13 H 4.542126 3.791999 3.311984 4.328860 3.222193 14 C 3.957671 3.930185 3.258924 3.471998 4.530521 15 H 4.996089 4.928062 4.149312 4.388079 5.244320 16 H 4.177327 4.179520 3.445241 3.302160 4.786648 17 H 3.560155 3.877147 3.632754 3.956857 5.011689 18 C 5.341292 4.496787 3.081237 3.292280 3.279339 19 C 5.916107 5.101573 3.614526 3.371913 3.874988 20 C 7.285831 6.410864 4.897525 4.606990 4.887999 21 C 8.071840 7.122789 5.619268 5.547980 5.355464 22 C 7.679172 6.719227 5.303543 5.509446 4.949453 23 C 6.390173 5.479919 4.143620 4.521437 3.948681 24 H 6.369442 5.492673 4.348249 4.954530 4.086554 25 H 8.513315 7.534768 6.179295 6.477314 5.690210 26 H 9.136475 8.167526 6.656884 6.534273 6.310617 27 H 7.873050 7.039690 5.549921 5.067618 5.594947 28 H 5.486340 4.794796 3.398281 2.876667 3.959641 29 C 1.502558 2.567539 3.319718 3.466436 4.779606 30 H 2.141886 3.282467 4.149159 4.109221 5.559490 31 H 2.168384 3.273011 3.989060 4.303890 5.430324 32 H 2.170585 2.767538 2.993180 2.914024 4.541462 33 H 1.090911 2.069255 3.540336 4.013711 4.492386 34 H 2.052328 1.092115 2.191539 2.875856 2.454095 6 7 8 9 10 6 H 0.000000 7 H 1.769987 0.000000 8 H 1.765268 1.769829 0.000000 9 Si 3.811922 2.969716 3.028633 0.000000 10 C 4.515345 3.860522 3.085737 1.892284 0.000000 11 H 5.537085 4.685131 4.072897 2.510957 1.096200 12 H 4.753301 4.484919 3.430357 2.486769 1.096295 13 H 4.180553 3.526904 2.517102 2.522278 1.095726 14 C 5.402620 4.690159 4.857429 1.896658 3.080471 15 H 6.200425 5.250258 5.482884 2.468255 3.331584 16 H 5.538122 4.874507 5.327099 2.528729 4.049019 17 H 5.815151 5.370525 5.234616 2.533532 3.239596 18 C 4.278372 2.746521 3.612168 1.899126 3.111622 19 C 4.673052 3.180386 4.503157 2.879675 4.428841 20 C 5.605133 3.994796 5.476013 4.195100 5.555668 21 C 6.138171 4.394610 5.713080 4.730630 5.688754 22 C 5.852026 4.092547 5.049652 4.214705 4.746934 23 C 4.961965 3.298801 3.972599 2.907021 3.362696 24 H 5.132089 3.633638 3.817045 3.038560 2.830284 25 H 6.578345 4.850880 5.630579 5.062708 5.274219 26 H 7.026781 5.300166 6.664875 5.817654 6.732539 27 H 6.183438 4.703605 6.301385 5.033697 6.532515 28 H 4.621854 3.441264 4.759249 2.991257 4.786494 29 C 5.093056 5.532513 5.142378 3.796703 4.540709 30 H 5.706642 6.329268 5.994965 4.829314 5.630795 31 H 5.873027 6.168956 5.633697 4.016356 4.431289 32 H 4.947838 5.115235 5.061705 3.284712 4.428320 33 H 4.525529 5.509552 4.567546 4.571331 4.736112 34 H 2.372993 3.541406 2.483775 3.708720 3.938097 11 12 13 14 15 11 H 0.000000 12 H 1.770740 0.000000 13 H 1.771470 1.766607 0.000000 14 C 3.235145 3.331084 4.049159 0.000000 15 H 3.124520 3.746481 4.297990 1.097059 0.000000 16 H 4.286146 4.299580 4.938547 1.096541 1.764609 17 H 3.399106 3.129714 4.291187 1.093531 1.769630 18 C 3.358232 4.055459 3.335375 3.019287 3.070952 19 C 4.690908 5.283515 4.694996 3.509563 3.585298 20 C 5.693353 6.497942 5.691371 4.784432 4.670616 21 C 5.677198 6.732942 5.653957 5.519682 5.243032 22 C 4.645416 5.834192 4.597105 5.230866 4.910952 23 C 3.348640 4.444077 3.288897 4.095589 3.893572 24 H 2.692372 3.919411 2.588929 4.333824 4.113665 25 H 5.055147 6.368708 4.992272 6.115922 5.716952 26 H 6.673245 7.789734 6.650346 6.551556 6.219411 27 H 6.698619 7.426698 6.707963 5.425231 5.345781 28 H 5.157729 5.477748 5.181226 3.282592 3.573880 29 C 5.235986 4.004310 5.282108 3.397104 4.428287 30 H 6.331715 5.062892 6.340275 4.336628 5.354600 31 H 4.957808 3.763520 5.285921 3.343301 4.228673 32 H 5.061709 4.142062 5.219736 2.669965 3.726097 33 H 5.642252 3.985428 5.111012 4.955940 5.960623 34 H 5.023242 3.600271 3.894765 4.909716 5.851624 16 17 18 19 20 16 H 0.000000 17 H 1.771773 0.000000 18 C 3.321789 3.996410 0.000000 19 C 3.361635 4.576803 1.408759 0.000000 20 C 4.600046 5.871835 2.448301 1.395121 0.000000 21 C 5.564146 6.581898 2.831927 2.417209 1.396703 22 C 5.547961 6.205412 2.446393 2.781618 2.412374 23 C 4.570100 4.996056 1.406122 2.402646 2.784497 24 H 5.019088 5.067933 2.163468 3.396680 3.871946 25 H 6.524335 7.036906 3.425988 3.868977 3.399756 26 H 6.547459 7.621033 3.919004 3.403664 2.158619 27 H 5.041498 6.506596 3.428467 2.155068 1.087337 28 H 2.825689 4.297528 2.167412 1.089154 2.140744 29 C 3.417080 2.812134 5.514074 5.916310 7.299303 30 H 4.172312 3.745713 6.468629 6.731365 8.087002 31 H 3.575140 2.468442 5.813033 6.354794 7.738421 32 H 2.448602 2.339701 4.808160 5.038333 6.397798 33 H 5.222400 4.439943 6.332054 6.964933 8.324463 34 H 5.227080 4.857692 5.087958 5.770369 6.999632 21 22 23 24 25 21 C 0.000000 22 C 1.394958 0.000000 23 C 2.419097 1.397251 0.000000 24 H 3.395005 2.143086 1.087653 0.000000 25 H 2.155763 1.087378 2.155965 2.460439 0.000000 26 H 1.087077 2.157557 3.405731 4.291012 2.486901 27 H 2.157608 3.399632 3.871816 4.959283 4.300980 28 H 3.394226 3.870547 3.397865 4.310597 4.957923 29 C 8.211667 7.944941 6.692191 6.783147 8.846069 30 H 9.086630 8.912617 7.698443 7.839847 9.844347 31 H 8.560370 8.185099 6.888521 6.866209 9.029160 32 H 7.389763 7.250422 6.079576 6.318301 8.206586 33 H 9.066797 8.610487 7.300585 7.183729 9.395950 34 H 7.593710 7.105614 5.894857 5.800441 7.833008 26 27 28 29 30 26 H 0.000000 27 H 2.488312 0.000000 28 H 4.289691 2.458095 0.000000 29 C 9.268554 7.791510 5.333883 0.000000 30 H 10.122314 8.478844 6.034605 1.098315 0.000000 31 H 9.628032 8.297382 5.869293 1.099069 1.758478 32 H 8.423665 6.826619 4.375264 1.091969 1.768434 33 H 10.130823 8.924779 6.558358 2.191577 2.470094 34 H 8.609534 7.661239 5.571993 3.489599 4.086205 31 32 33 34 31 H 0.000000 32 H 1.773369 0.000000 33 H 2.630256 3.097693 0.000000 34 H 4.130151 3.828582 2.278820 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1620724 0.3336644 0.3270983 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1766274560 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.002606 0.000834 -0.000465 Rot= 1.000000 0.000014 0.000322 0.000402 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) = -796.929832253 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 0.005351935 0.002927943 -0.006196074 2 6 -0.009550171 -0.003087772 0.009689938 3 6 0.009616723 -0.005626630 -0.005007205 4 1 -0.005312519 0.005763579 0.001290224 5 6 0.000226179 -0.000066429 -0.000144504 6 1 -0.000012403 -0.000021494 0.000020616 7 1 -0.000015956 0.000080966 -0.000021474 8 1 0.000042554 0.000046441 -0.000017635 9 14 -0.000004804 -0.000001021 -0.000079693 10 6 -0.000140607 0.000020588 -0.000164557 11 1 0.000021676 0.000001944 0.000036369 12 1 0.000038112 -0.000069266 0.000133280 13 1 -0.000041688 0.000005062 0.000111614 14 6 -0.000044455 0.000125089 -0.000144437 15 1 -0.000069607 -0.000025666 -0.000069696 16 1 -0.000087485 -0.000007714 0.000050732 17 1 -0.000061581 -0.000001018 0.000066315 18 6 0.000097792 0.000057209 0.000083557 19 6 -0.000050384 -0.000012644 -0.000048905 20 6 0.000035163 -0.000008141 0.000105290 21 6 -0.000000843 0.000071905 -0.000083287 22 6 -0.000075022 -0.000097055 0.000009292 23 6 0.000117605 -0.000064832 0.000108408 24 1 -0.000000114 -0.000028590 -0.000032630 25 1 -0.000007229 -0.000002134 -0.000000975 26 1 -0.000004294 -0.000017430 0.000000443 27 1 0.000002077 -0.000003638 -0.000000513 28 1 0.000069327 -0.000015386 -0.000026544 29 6 0.000071289 0.000256287 0.000510592 30 1 -0.000040536 -0.000047075 -0.000053619 31 1 -0.000009766 0.000019869 -0.000030578 32 1 -0.000065544 -0.000193819 -0.000202155 33 1 -0.000024719 0.000030328 -0.000051338 34 1 -0.000070705 -0.000009458 0.000159147 ------------------------------------------------------------------- Cartesian Forces: Max 0.009689938 RMS 0.002176908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006189362 RMS 0.000751188 Search for a local minimum. Step number 27 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 12 14 15 16 18 17 19 20 21 22 23 24 25 26 27 DE= -2.23D-05 DEPred=-4.47D-05 R= 4.98D-01 Trust test= 4.98D-01 RLast= 2.74D-01 DXMaxT set to 1.23D-01 ITU= 0 -1 -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 -1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00069 0.00098 0.00127 0.00224 Eigenvalues --- 0.00377 0.00939 0.01191 0.01756 0.01998 Eigenvalues --- 0.02056 0.02138 0.02170 0.02229 0.02284 Eigenvalues --- 0.02397 0.02448 0.02526 0.02757 0.03021 Eigenvalues --- 0.03263 0.03506 0.03934 0.04040 0.04530 Eigenvalues --- 0.04738 0.05189 0.05349 0.05364 0.05522 Eigenvalues --- 0.06551 0.06885 0.08455 0.09056 0.11130 Eigenvalues --- 0.11913 0.12580 0.12955 0.13348 0.13506 Eigenvalues --- 0.13632 0.14000 0.14222 0.14457 0.14798 Eigenvalues --- 0.15157 0.15433 0.15806 0.15951 0.15988 Eigenvalues --- 0.16035 0.16136 0.16353 0.16637 0.16889 Eigenvalues --- 0.17203 0.18595 0.19511 0.19761 0.19910 Eigenvalues --- 0.21562 0.21866 0.22110 0.23370 0.27424 Eigenvalues --- 0.30771 0.32629 0.33345 0.33543 0.33789 Eigenvalues --- 0.33860 0.33987 0.34011 0.34119 0.34164 Eigenvalues --- 0.34257 0.34321 0.34521 0.34677 0.34699 Eigenvalues --- 0.34809 0.34911 0.35126 0.35131 0.35154 Eigenvalues --- 0.35159 0.35291 0.35373 0.38487 0.41522 Eigenvalues --- 0.41807 0.45536 0.45788 0.46735 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: 27 26 25 24 23 RFO step: Lambda=-7.90262558D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.15678 0.16506 0.66659 -0.07929 0.09087 Iteration 1 RMS(Cart)= 0.01867906 RMS(Int)= 0.00010988 Iteration 2 RMS(Cart)= 0.00013846 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53442 -0.00001 -0.00003 0.00005 0.00002 2.53444 R2 2.83942 0.00002 0.00031 0.00020 0.00052 2.83994 R3 2.06152 0.00003 0.00001 -0.00001 0.00001 2.06153 R4 2.87947 -0.00011 -0.00029 -0.00023 -0.00052 2.87895 R5 2.06380 -0.00002 -0.00004 0.00001 -0.00003 2.06377 R6 2.08411 -0.00012 -0.00027 0.00012 -0.00014 2.08397 R7 2.94388 0.00008 0.00062 -0.00023 0.00038 2.94426 R8 3.64888 0.00011 0.00021 -0.00059 -0.00038 3.64850 R9 2.07397 -0.00002 -0.00012 0.00004 -0.00008 2.07388 R10 2.06635 0.00000 -0.00001 0.00014 0.00013 2.06648 R11 2.07330 -0.00006 -0.00022 -0.00013 -0.00035 2.07296 R12 3.57590 0.00015 0.00097 0.00014 0.00110 3.57700 R13 3.58416 0.00022 0.00085 -0.00017 0.00068 3.58484 R14 3.58883 0.00018 0.00102 -0.00057 0.00045 3.58928 R15 2.07152 0.00002 0.00024 0.00008 0.00032 2.07184 R16 2.07170 -0.00010 -0.00035 0.00010 -0.00025 2.07145 R17 2.07062 0.00000 -0.00007 -0.00015 -0.00022 2.07040 R18 2.07314 -0.00006 -0.00002 -0.00002 -0.00003 2.07311 R19 2.07216 -0.00007 -0.00043 0.00006 -0.00037 2.07179 R20 2.06647 0.00002 0.00011 0.00019 0.00030 2.06677 R21 2.66217 0.00002 -0.00011 -0.00021 -0.00032 2.66185 R22 2.65719 0.00009 0.00025 0.00010 0.00035 2.65754 R23 2.63640 0.00006 0.00024 0.00011 0.00034 2.63674 R24 2.05820 0.00002 0.00004 -0.00019 -0.00015 2.05805 R25 2.63939 -0.00004 -0.00020 -0.00005 -0.00025 2.63914 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63609 0.00005 0.00015 0.00009 0.00024 2.63633 R28 2.05428 -0.00001 0.00000 0.00000 0.00000 2.05427 R29 2.64042 -0.00009 -0.00023 -0.00012 -0.00034 2.64008 R30 2.05485 0.00000 -0.00002 -0.00001 -0.00002 2.05482 R31 2.05537 0.00001 -0.00006 0.00008 0.00002 2.05539 R32 2.07551 0.00004 0.00014 -0.00001 0.00013 2.07565 R33 2.07694 0.00000 -0.00013 -0.00002 -0.00015 2.07679 R34 2.06352 -0.00026 -0.00065 0.00032 -0.00033 2.06319 A1 2.25132 -0.00025 -0.00126 -0.00048 -0.00173 2.24959 A2 2.02849 0.00018 0.00105 0.00022 0.00128 2.02977 A3 1.99698 0.00008 0.00041 0.00005 0.00046 1.99744 A4 2.30678 -0.00014 -0.00099 -0.00152 -0.00251 2.30427 A5 2.00059 0.00049 0.00077 0.00052 0.00130 2.00189 A6 1.96827 -0.00003 -0.00030 0.00092 0.00063 1.96890 A7 1.91012 0.00014 -0.00065 -0.00017 -0.00082 1.90931 A8 1.87032 0.00102 0.00127 0.00087 0.00215 1.87247 A9 2.06260 -0.00083 0.00073 -0.00184 -0.00110 2.06150 A10 1.80532 0.00196 -0.00369 -0.00012 -0.00381 1.80151 A11 1.92904 -0.00173 0.00037 0.00119 0.00156 1.93060 A12 1.86729 -0.00005 0.00141 0.00028 0.00170 1.86898 A13 1.92527 0.00006 -0.00003 -0.00015 -0.00018 1.92509 A14 1.95665 -0.00013 -0.00161 -0.00004 -0.00165 1.95501 A15 1.94698 0.00003 0.00097 0.00069 0.00166 1.94864 A16 1.88102 0.00003 0.00039 -0.00039 0.00000 1.88101 A17 1.86918 -0.00003 0.00030 -0.00025 0.00006 1.86923 A18 1.88121 0.00004 0.00005 0.00009 0.00014 1.88135 A19 1.89186 0.00026 0.00334 -0.00150 0.00184 1.89370 A20 2.03739 -0.00010 0.00034 0.00073 0.00107 2.03845 A21 1.86960 -0.00011 -0.00102 0.00058 -0.00045 1.86915 A22 1.89863 -0.00018 -0.00428 -0.00166 -0.00593 1.89269 A23 1.92528 -0.00014 -0.00199 -0.00026 -0.00224 1.92304 A24 1.83944 0.00026 0.00343 0.00222 0.00565 1.84508 A25 1.94657 -0.00008 -0.00332 0.00051 -0.00281 1.94375 A26 1.91535 0.00018 0.00253 -0.00049 0.00203 1.91738 A27 1.96183 0.00008 0.00217 0.00020 0.00237 1.96420 A28 1.88027 -0.00004 -0.00050 0.00004 -0.00046 1.87980 A29 1.88211 -0.00006 -0.00108 -0.00070 -0.00178 1.88033 A30 1.87447 -0.00008 0.00017 0.00043 0.00061 1.87508 A31 1.88634 0.00004 -0.00052 0.00083 0.00030 1.88664 A32 1.96427 0.00010 0.00321 0.00083 0.00404 1.96831 A33 1.97350 -0.00002 -0.00179 -0.00176 -0.00355 1.96995 A34 1.86945 -0.00004 0.00031 0.00035 0.00065 1.87010 A35 1.88093 -0.00007 -0.00146 -0.00018 -0.00164 1.87928 A36 1.88490 -0.00002 0.00016 0.00000 0.00016 1.88506 A37 2.09998 0.00015 0.00063 0.00177 0.00240 2.10238 A38 2.13743 -0.00015 -0.00057 -0.00191 -0.00248 2.13495 A39 2.04553 0.00000 0.00000 0.00007 0.00007 2.04560 A40 2.12338 -0.00005 -0.00016 -0.00008 -0.00024 2.12314 A41 2.09156 0.00007 0.00046 -0.00010 0.00036 2.09192 A42 2.06825 -0.00002 -0.00030 0.00018 -0.00012 2.06812 A43 2.09356 0.00002 0.00009 0.00004 0.00013 2.09369 A44 2.09389 -0.00001 -0.00011 -0.00007 -0.00018 2.09372 A45 2.09573 -0.00001 0.00002 0.00003 0.00004 2.09577 A46 2.08686 0.00004 0.00010 0.00000 0.00010 2.08696 A47 2.09774 -0.00001 0.00005 0.00001 0.00006 2.09780 A48 2.09858 -0.00003 -0.00015 -0.00001 -0.00016 2.09843 A49 2.09579 -0.00004 -0.00018 -0.00006 -0.00023 2.09556 A50 2.09522 0.00002 0.00011 -0.00003 0.00008 2.09530 A51 2.09217 0.00001 0.00007 0.00008 0.00015 2.09232 A52 2.12124 0.00004 0.00015 0.00002 0.00017 2.12141 A53 2.09102 -0.00004 -0.00014 -0.00013 -0.00027 2.09075 A54 2.07092 0.00001 -0.00001 0.00011 0.00010 2.07102 A55 1.91820 -0.00010 -0.00062 0.00011 -0.00051 1.91769 A56 1.95444 0.00008 0.00057 -0.00044 0.00013 1.95457 A57 1.96534 -0.00007 -0.00055 0.00070 0.00015 1.96549 A58 1.85546 -0.00001 -0.00047 0.00024 -0.00022 1.85523 A59 1.87946 0.00004 0.00006 -0.00032 -0.00025 1.87920 A60 1.88616 0.00007 0.00100 -0.00032 0.00068 1.88684 D1 0.22482 -0.00160 -0.00042 0.00332 0.00289 0.22771 D2 -3.06048 0.00149 -0.00508 0.00265 -0.00243 -3.06290 D3 -3.04604 -0.00155 0.00182 0.00126 0.00308 -3.04296 D4 -0.04815 0.00154 -0.00283 0.00059 -0.00224 -0.05039 D5 2.17394 0.00006 0.01009 -0.01306 -0.00297 2.17098 D6 -2.05115 0.00003 0.00947 -0.01296 -0.00349 -2.05464 D7 0.07870 0.00013 0.01080 -0.01319 -0.00240 0.07630 D8 -0.84031 0.00001 0.00784 -0.01104 -0.00320 -0.84351 D9 1.21778 -0.00003 0.00721 -0.01094 -0.00373 1.21406 D10 -2.93556 0.00007 0.00854 -0.01117 -0.00263 -2.93819 D11 -1.30899 0.00619 0.00000 0.00000 0.00000 -1.30899 D12 3.02770 0.00334 0.00395 -0.00022 0.00374 3.03143 D13 0.91902 0.00314 0.00055 -0.00005 0.00050 0.91952 D14 1.97426 0.00311 0.00451 0.00068 0.00519 1.97946 D15 0.02777 0.00026 0.00847 0.00046 0.00893 0.03670 D16 -2.08091 0.00006 0.00506 0.00063 0.00570 -2.07522 D17 0.96314 0.00062 -0.00464 0.00484 0.00020 0.96335 D18 3.05948 0.00062 -0.00522 0.00422 -0.00101 3.05847 D19 -1.11198 0.00060 -0.00561 0.00480 -0.00081 -1.11279 D20 -1.05430 -0.00085 -0.00275 0.00473 0.00198 -1.05233 D21 1.04203 -0.00085 -0.00333 0.00410 0.00077 1.04280 D22 -3.12943 -0.00087 -0.00372 0.00469 0.00096 -3.12846 D23 -3.09179 0.00022 -0.00205 0.00332 0.00127 -3.09052 D24 -0.99545 0.00021 -0.00264 0.00270 0.00006 -0.99539 D25 1.11627 0.00019 -0.00303 0.00328 0.00025 1.11653 D26 0.91583 0.00100 0.00568 0.00848 0.01416 0.92999 D27 -1.23428 0.00110 0.00840 0.01139 0.01980 -1.21448 D28 2.99322 0.00091 0.00456 0.00769 0.01225 3.00547 D29 3.13484 -0.00119 0.00576 0.00776 0.01351 -3.13483 D30 0.98473 -0.00109 0.00849 0.01067 0.01916 1.00389 D31 -1.07096 -0.00128 0.00464 0.00697 0.01161 -1.05935 D32 -1.19441 0.00025 0.00235 0.00834 0.01069 -1.18371 D33 2.93867 0.00035 0.00508 0.01125 0.01633 2.95500 D34 0.88298 0.00016 0.00123 0.00755 0.00879 0.89176 D35 3.13839 -0.00001 0.00878 0.00488 0.01367 -3.13113 D36 -1.06258 0.00001 0.00770 0.00493 0.01263 -1.04994 D37 1.02213 0.00008 0.01104 0.00528 0.01632 1.03845 D38 -0.91308 -0.00009 0.00858 0.00363 0.01221 -0.90088 D39 1.16914 -0.00007 0.00750 0.00368 0.01118 1.18031 D40 -3.02934 0.00000 0.01084 0.00402 0.01486 -3.01448 D41 1.09647 0.00005 0.00918 0.00521 0.01439 1.11086 D42 -3.10449 0.00007 0.00810 0.00526 0.01336 -3.09114 D43 -1.01978 0.00014 0.01144 0.00560 0.01704 -1.00274 D44 -2.92101 0.00001 -0.00522 0.02101 0.01579 -2.90522 D45 -0.86020 0.00005 -0.00327 0.02246 0.01920 -0.84100 D46 1.28157 0.00008 -0.00195 0.02176 0.01980 1.30137 D47 1.21555 -0.00011 -0.00642 0.02384 0.01742 1.23298 D48 -3.00682 -0.00008 -0.00447 0.02530 0.02083 -2.98599 D49 -0.86505 -0.00004 -0.00315 0.02459 0.02143 -0.84362 D50 -0.84896 0.00000 -0.00380 0.02378 0.01998 -0.82898 D51 1.21185 0.00004 -0.00185 0.02523 0.02338 1.23524 D52 -2.92956 0.00007 -0.00054 0.02453 0.02399 -2.90557 D53 1.12787 -0.00009 -0.00438 -0.00696 -0.01134 1.11653 D54 -2.03835 -0.00005 -0.00148 -0.01022 -0.01170 -2.05005 D55 -3.09964 0.00008 -0.00205 -0.00856 -0.01061 -3.11025 D56 0.01732 0.00012 0.00085 -0.01182 -0.01097 0.00636 D57 -1.05310 -0.00005 -0.00617 -0.00940 -0.01558 -1.06868 D58 2.06387 -0.00001 -0.00327 -0.01266 -0.01594 2.04793 D59 3.12110 0.00000 0.00160 -0.00294 -0.00134 3.11976 D60 -0.01949 -0.00002 0.00079 -0.00229 -0.00150 -0.02099 D61 0.00287 -0.00003 -0.00115 0.00018 -0.00096 0.00191 D62 -3.13772 -0.00005 -0.00196 0.00083 -0.00113 -3.13885 D63 -3.11752 -0.00001 -0.00186 0.00279 0.00094 -3.11658 D64 0.02270 -0.00001 -0.00178 0.00359 0.00181 0.02451 D65 0.00018 0.00003 0.00097 -0.00035 0.00062 0.00080 D66 3.14039 0.00003 0.00104 0.00045 0.00149 -3.14130 D67 -0.00359 0.00001 0.00050 0.00018 0.00069 -0.00291 D68 3.14035 0.00000 0.00008 -0.00002 0.00005 3.14041 D69 3.13701 0.00003 0.00130 -0.00046 0.00085 3.13786 D70 -0.00223 0.00002 0.00088 -0.00066 0.00022 -0.00201 D71 0.00119 0.00001 0.00036 -0.00039 -0.00004 0.00116 D72 -3.13963 -0.00001 -0.00018 -0.00052 -0.00070 -3.14033 D73 3.14043 0.00002 0.00078 -0.00019 0.00059 3.14102 D74 -0.00039 0.00001 0.00024 -0.00031 -0.00007 -0.00046 D75 0.00179 -0.00001 -0.00053 0.00023 -0.00029 0.00149 D76 -3.14077 -0.00001 -0.00046 -0.00014 -0.00060 -3.14137 D77 -3.14057 0.00001 0.00001 0.00036 0.00037 -3.14020 D78 0.00005 0.00001 0.00008 -0.00001 0.00007 0.00012 D79 -0.00249 -0.00001 -0.00015 0.00014 -0.00001 -0.00250 D80 3.14046 -0.00001 -0.00023 -0.00064 -0.00087 3.13959 D81 3.14007 -0.00001 -0.00022 0.00051 0.00029 3.14036 D82 -0.00017 -0.00001 -0.00030 -0.00027 -0.00057 -0.00073 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.078362 0.001800 NO RMS Displacement 0.018683 0.001200 NO Predicted change in Energy=-1.295174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079806 0.215023 -0.043123 2 6 0 1.122005 -0.299121 0.626359 3 6 0 2.022046 0.278024 1.711626 4 1 0 2.725258 0.997469 1.259919 5 6 0 2.953313 -0.871455 2.200424 6 1 0 3.497047 -1.307487 1.352703 7 1 0 3.692313 -0.519883 2.925749 8 1 0 2.382928 -1.682668 2.669378 9 14 0 1.186654 1.036283 3.278399 10 6 0 0.004969 -0.248579 4.010316 11 1 0 -0.504893 0.138774 4.900272 12 1 0 -0.763221 -0.510362 3.273481 13 1 0 0.515901 -1.174972 4.295105 14 6 0 0.234681 2.659583 3.039001 15 1 0 0.032717 3.085454 4.029628 16 1 0 0.805521 3.407303 2.475944 17 1 0 -0.726176 2.518627 2.535967 18 6 0 2.573389 1.430670 4.514927 19 6 0 3.555032 2.391899 4.204217 20 6 0 4.569647 2.719488 5.104280 21 6 0 4.626535 2.090933 6.350109 22 6 0 3.665511 1.136461 6.684289 23 6 0 2.655109 0.812544 5.775462 24 1 0 1.918844 0.063833 6.058943 25 1 0 3.702287 0.642421 7.652242 26 1 0 5.414667 2.344083 7.054732 27 1 0 5.314143 3.465001 4.835515 28 1 0 3.531339 2.899231 3.240821 29 6 0 -0.380887 1.643478 -0.119156 30 1 0 -0.435160 1.962985 -1.168642 31 1 0 -1.390521 1.772821 0.295200 32 1 0 0.290140 2.329305 0.401782 33 1 0 -0.448131 -0.465807 -0.712337 34 1 0 1.291774 -1.364715 0.457929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341167 0.000000 3 C 2.618284 1.523475 0.000000 4 H 3.050993 2.157074 1.102791 0.000000 5 C 3.804074 2.481720 1.558037 2.104622 0.000000 6 H 3.992981 2.680522 2.195062 2.432507 1.097452 7 H 4.733339 3.455780 2.213716 2.452048 1.093536 8 H 4.032774 2.770931 2.211750 3.047442 1.096962 9 Si 3.596121 2.969982 1.930703 2.538321 2.814707 10 C 4.080551 3.563914 3.103206 4.064148 3.515170 11 H 4.978438 4.594005 4.070906 4.942004 4.502103 12 H 3.498105 3.256678 3.289173 4.300869 3.885160 13 H 4.576297 3.820232 3.324761 4.337409 3.228125 14 C 3.936922 3.919453 3.260127 3.482920 4.534578 15 H 4.982861 4.921802 4.148763 4.390985 5.247190 16 H 4.130740 4.154360 3.443327 3.312311 4.795486 17 H 3.550762 3.873252 3.640408 3.981787 5.014368 18 C 5.335877 4.496627 3.080758 3.287219 3.286495 19 C 5.903887 5.095319 3.609920 3.361822 3.876433 20 C 7.275080 6.407028 4.895010 4.598503 4.892830 21 C 8.066301 7.124283 5.620100 5.542613 5.366126 22 C 7.678828 6.725238 5.307096 5.507012 4.964272 23 C 6.391021 5.486298 4.147438 4.519872 3.963039 24 H 6.374962 5.502695 4.353814 4.955059 4.102811 25 H 8.516084 7.543699 6.184409 6.476299 5.707461 26 H 9.130893 8.169300 6.657872 6.528871 6.321571 27 H 7.858866 7.032755 5.545576 5.057265 5.596613 28 H 5.468304 4.782234 3.389267 2.861894 3.954063 29 C 1.502831 2.566742 3.315164 3.459380 4.777261 30 H 2.141811 3.280841 4.144020 4.101021 5.555754 31 H 2.168654 3.273438 3.985762 4.297848 5.430559 32 H 2.170799 2.766054 2.987130 2.905165 4.535688 33 H 1.090914 2.070077 3.539867 4.012652 4.496504 34 H 2.053166 1.092099 2.191722 2.877148 2.457703 6 7 8 9 10 6 H 0.000000 7 H 1.770007 0.000000 8 H 1.765122 1.769826 0.000000 9 Si 3.813067 2.970579 3.032272 0.000000 10 C 4.514288 3.853102 3.083734 1.892869 0.000000 11 H 5.540076 4.684987 4.078486 2.509447 1.096369 12 H 4.740747 4.469093 3.411378 2.488804 1.096162 13 H 4.190766 3.520493 2.527159 2.524529 1.095610 14 C 5.405948 4.698622 4.858676 1.897016 3.074676 15 H 6.202052 5.254488 5.487145 2.468809 3.334205 16 H 5.543936 4.894760 5.332301 2.531982 4.044830 17 H 5.820213 5.376572 5.228309 2.531298 3.219582 18 C 4.283726 2.753568 3.624252 1.899363 3.109870 19 C 4.671183 3.183049 4.509064 2.881675 4.428620 20 C 5.607257 4.001155 5.485387 4.196626 5.553600 21 C 6.148096 4.406288 5.729016 4.730801 5.683909 22 C 5.867459 4.107410 5.070701 4.213651 4.740046 23 C 4.976363 3.312403 3.993485 2.905468 3.356332 24 H 5.149752 3.647303 3.841196 3.035323 2.820885 25 H 6.597611 4.867319 5.654704 5.061032 5.265707 26 H 7.037356 5.311997 6.681130 5.817829 6.727199 27 H 6.181300 4.707106 6.307351 5.035818 6.531383 28 H 4.611144 3.437372 4.758067 2.994919 4.789167 29 C 5.090474 5.526530 5.145662 3.790679 4.558651 30 H 5.702229 6.321764 5.996900 4.823404 5.648569 31 H 5.873238 6.165345 5.640572 4.010461 4.453711 32 H 4.941129 5.105199 5.061391 3.278805 4.443909 33 H 4.531804 5.511976 4.575112 4.566702 4.749309 34 H 2.380572 3.544921 2.486407 3.705522 3.939680 11 12 13 14 15 11 H 0.000000 12 H 1.770469 0.000000 13 H 1.770361 1.766799 0.000000 14 C 3.219593 3.331567 4.044836 0.000000 15 H 3.119290 3.759676 4.295949 1.097041 0.000000 16 H 4.275258 4.294777 4.938671 1.096346 1.764864 17 H 3.361935 3.117703 4.275512 1.093690 1.768681 18 C 3.360551 4.054844 3.327303 3.026242 3.070642 19 C 4.695110 5.285518 4.686912 3.529039 3.594190 20 C 5.696723 6.497941 5.679299 4.802176 4.676809 21 C 5.678424 6.729179 5.637951 5.529483 5.241838 22 C 4.644390 5.827461 4.579406 5.232458 4.903365 23 C 3.347467 4.437901 3.273818 4.093683 3.884713 24 H 2.687496 3.909217 2.571772 4.323699 4.099486 25 H 5.052461 6.359499 4.972559 6.113529 5.705917 26 H 6.674300 7.785372 6.633038 6.561852 6.218221 27 H 6.702922 7.428178 6.696605 5.447669 5.356023 28 H 5.163823 5.483579 5.177211 3.311513 3.591275 29 C 5.241581 4.036730 5.313529 3.374218 4.411663 30 H 6.337533 5.094852 6.372113 4.317197 5.338619 31 H 4.965998 3.804811 5.321952 3.309996 4.206491 32 H 5.066252 4.173719 5.242985 2.658398 3.714740 33 H 5.645363 3.998501 5.148471 4.930196 5.943812 34 H 5.022241 3.588908 3.919427 4.896362 5.843481 16 17 18 19 20 16 H 0.000000 17 H 1.771848 0.000000 18 C 3.345129 3.998383 0.000000 19 C 3.402614 4.596505 1.408590 0.000000 20 C 4.642185 5.889170 2.448150 1.395303 0.000000 21 C 5.598404 6.586510 2.831828 2.417344 1.396570 22 C 5.571932 6.197247 2.446511 2.781922 2.412440 23 C 4.586999 4.983787 1.406309 2.402714 2.784309 24 H 5.025550 5.043164 2.163482 3.396618 3.871775 25 H 6.544454 7.021945 3.426148 3.869268 3.399799 26 H 6.583310 7.626248 3.918903 3.403817 2.158530 27 H 5.089065 6.532152 3.428267 2.155124 1.087336 28 H 2.876327 4.332218 2.167415 1.089073 2.140764 29 C 3.354577 2.816876 5.499796 5.894331 7.276666 30 H 4.111976 3.757334 6.452727 6.706207 8.060393 31 H 3.499968 2.453287 5.799633 6.334206 7.716672 32 H 2.393710 2.371389 4.789440 5.012180 6.370236 33 H 5.170857 4.419914 6.328547 6.954445 8.316083 34 H 5.203939 4.844659 5.090771 5.767943 7.000982 21 22 23 24 25 21 C 0.000000 22 C 1.395084 0.000000 23 C 2.418888 1.397069 0.000000 24 H 3.394923 2.142996 1.087665 0.000000 25 H 2.155916 1.087365 2.155883 2.460495 0.000000 26 H 1.087075 2.157575 3.405482 4.290911 2.486949 27 H 2.157513 3.399714 3.871627 4.959111 4.301045 28 H 3.394182 3.870766 3.398006 4.310619 4.958130 29 C 8.193038 7.932040 6.682382 6.778860 8.835669 30 H 9.064697 8.897593 7.687252 7.834928 9.832108 31 H 8.542136 8.172446 6.879137 6.862454 9.018901 32 H 7.365035 7.230898 6.063833 6.307813 8.188864 33 H 9.064618 8.613907 7.304506 7.192588 9.403209 34 H 7.601311 7.117448 5.905531 5.814235 7.848396 26 27 28 29 30 26 H 0.000000 27 H 2.488270 0.000000 28 H 4.289643 2.457954 0.000000 29 C 9.248998 7.765313 5.307718 0.000000 30 H 10.098990 8.447511 6.004418 1.098386 0.000000 31 H 9.608757 8.272271 5.845527 1.098991 1.758325 32 H 8.397782 6.796205 4.346300 1.091793 1.768186 33 H 10.128932 8.912560 6.541187 2.192137 2.471318 34 H 8.618077 7.659561 5.562498 3.489992 4.086762 31 32 33 34 31 H 0.000000 32 H 1.773599 0.000000 33 H 2.629579 3.098218 0.000000 34 H 4.131020 3.827820 2.281410 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581243 0.3338770 0.3276830 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.2093708092 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000877 -0.000045 -0.001465 Rot= 1.000000 -0.000063 0.000012 -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) = -796.929832529 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 0.005377560 0.003068318 -0.006165372 2 6 -0.009879298 -0.003219676 0.009992810 3 6 0.009936013 -0.005696440 -0.005205135 4 1 -0.005424203 0.006093382 0.001333101 5 6 0.000080140 0.000023997 -0.000068282 6 1 -0.000004836 -0.000015167 0.000000619 7 1 -0.000007490 0.000010245 -0.000005701 8 1 -0.000090829 0.000013420 0.000032796 9 14 -0.000079657 -0.000191012 -0.000001789 10 6 -0.000019677 0.000040689 0.000052465 11 1 -0.000010404 0.000009740 -0.000037332 12 1 0.000024099 -0.000006861 0.000022406 13 1 0.000050752 -0.000075836 -0.000031620 14 6 0.000049351 0.000167428 0.000053755 15 1 0.000007679 -0.000053015 -0.000001105 16 1 -0.000062175 0.000041027 0.000163888 17 1 0.000049100 -0.000007982 -0.000089412 18 6 -0.000067298 0.000006107 0.000095983 19 6 0.000013397 0.000051382 0.000053468 20 6 -0.000007203 -0.000009205 -0.000035511 21 6 -0.000015938 -0.000012982 0.000002758 22 6 0.000044227 -0.000012959 -0.000010868 23 6 0.000054300 -0.000095945 0.000010301 24 1 0.000012460 0.000031520 0.000018964 25 1 -0.000004411 -0.000001726 0.000004221 26 1 -0.000007976 0.000004434 0.000003048 27 1 0.000003261 -0.000001474 0.000007082 28 1 0.000039306 0.000020511 -0.000073844 29 6 0.000043000 0.000022224 0.000144412 30 1 -0.000052448 -0.000053032 -0.000053522 31 1 0.000025130 0.000032659 -0.000013317 32 1 -0.000097574 -0.000208271 -0.000179295 33 1 0.000035489 0.000029599 -0.000065815 34 1 -0.000013848 -0.000005097 0.000045842 ------------------------------------------------------------------- Cartesian Forces: Max 0.009992810 RMS 0.002238469 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 0.006352187 RMS 0.000773524 Search for a local minimum. Step number 28 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 12 14 15 16 18 17 19 20 21 22 23 24 25 26 27 28 DE= -2.77D-07 DEPred=-1.30D-05 R= 2.14D-02 Trust test= 2.14D-02 RLast= 9.41D-02 DXMaxT set to 6.17D-02 ITU= -1 0 -1 -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 1 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00086 0.00118 0.00217 0.00237 Eigenvalues --- 0.00389 0.00883 0.01206 0.01739 0.02005 Eigenvalues --- 0.02059 0.02139 0.02173 0.02272 0.02302 Eigenvalues --- 0.02398 0.02455 0.02526 0.02858 0.03058 Eigenvalues --- 0.03261 0.03534 0.03971 0.04188 0.04577 Eigenvalues --- 0.04705 0.05192 0.05338 0.05398 0.05526 Eigenvalues --- 0.06477 0.06891 0.08543 0.09080 0.11493 Eigenvalues --- 0.11812 0.12543 0.12965 0.13381 0.13495 Eigenvalues --- 0.13628 0.14004 0.14332 0.14472 0.14830 Eigenvalues --- 0.15169 0.15471 0.15880 0.15950 0.16006 Eigenvalues --- 0.16034 0.16135 0.16357 0.16748 0.16910 Eigenvalues --- 0.17222 0.18610 0.19572 0.19783 0.19913 Eigenvalues --- 0.21593 0.21869 0.22120 0.23373 0.27515 Eigenvalues --- 0.30974 0.32648 0.33471 0.33612 0.33796 Eigenvalues --- 0.33904 0.33991 0.34069 0.34135 0.34235 Eigenvalues --- 0.34269 0.34336 0.34529 0.34685 0.34721 Eigenvalues --- 0.34853 0.34974 0.35126 0.35131 0.35159 Eigenvalues --- 0.35170 0.35291 0.35362 0.41529 0.41688 Eigenvalues --- 0.43011 0.45535 0.45789 0.46733 0.59962 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 28 27 26 25 24 RFO step: Lambda=-7.66911783D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08884 0.13920 0.16029 0.37688 0.23479 Iteration 1 RMS(Cart)= 0.01176973 RMS(Int)= 0.00007907 Iteration 2 RMS(Cart)= 0.00008668 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 0.00011 -0.00005 0.00004 -0.00001 2.53443 R2 2.83994 -0.00019 -0.00029 0.00009 -0.00021 2.83973 R3 2.06153 0.00001 0.00003 -0.00005 -0.00002 2.06150 R4 2.87895 0.00019 0.00029 -0.00018 0.00012 2.87907 R5 2.06377 0.00000 0.00001 -0.00001 0.00000 2.06376 R6 2.08397 -0.00003 -0.00015 0.00001 -0.00013 2.08384 R7 2.94426 -0.00004 0.00023 -0.00007 0.00016 2.94443 R8 3.64850 0.00010 0.00052 -0.00011 0.00041 3.64891 R9 2.07388 0.00000 -0.00004 0.00001 -0.00003 2.07386 R10 2.06648 -0.00001 -0.00009 -0.00001 -0.00011 2.06638 R11 2.07296 0.00006 0.00015 0.00005 0.00020 2.07316 R12 3.57700 -0.00001 -0.00034 0.00014 -0.00020 3.57681 R13 3.58484 0.00009 0.00048 -0.00044 0.00003 3.58488 R14 3.58928 0.00009 0.00058 0.00004 0.00062 3.58989 R15 2.07184 -0.00002 -0.00010 0.00000 -0.00011 2.07173 R16 2.07145 -0.00003 -0.00011 0.00005 -0.00006 2.07138 R17 2.07040 0.00007 0.00012 0.00010 0.00022 2.07062 R18 2.07311 -0.00003 -0.00004 0.00003 -0.00001 2.07309 R19 2.07179 -0.00008 -0.00007 0.00000 -0.00007 2.07172 R20 2.06677 0.00000 -0.00012 -0.00007 -0.00019 2.06659 R21 2.66185 0.00009 0.00014 0.00007 0.00021 2.66206 R22 2.65754 0.00006 0.00003 -0.00007 -0.00003 2.65751 R23 2.63674 -0.00003 -0.00005 -0.00004 -0.00009 2.63665 R24 2.05805 0.00008 0.00016 0.00004 0.00020 2.05825 R25 2.63914 0.00000 -0.00004 0.00008 0.00004 2.63918 R26 2.05477 0.00000 0.00001 0.00000 0.00001 2.05477 R27 2.63633 -0.00001 0.00000 -0.00007 -0.00007 2.63626 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64008 0.00002 0.00004 0.00003 0.00007 2.64015 R30 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R31 2.05539 -0.00003 -0.00001 -0.00005 -0.00006 2.05533 R32 2.07565 0.00004 0.00004 -0.00009 -0.00005 2.07559 R33 2.07679 -0.00003 -0.00002 0.00005 0.00002 2.07681 R34 2.06319 -0.00028 -0.00040 0.00017 -0.00023 2.06296 A1 2.24959 0.00031 0.00080 -0.00061 0.00019 2.24978 A2 2.02977 -0.00013 -0.00029 0.00006 -0.00022 2.02955 A3 1.99744 -0.00018 -0.00027 0.00046 0.00019 1.99763 A4 2.30427 0.00088 0.00193 -0.00045 0.00149 2.30576 A5 2.00189 -0.00001 -0.00078 0.00022 -0.00056 2.00133 A6 1.96890 -0.00051 -0.00106 0.00027 -0.00079 1.96810 A7 1.90931 0.00008 0.00030 0.00020 0.00050 1.90980 A8 1.87247 0.00068 -0.00095 0.00011 -0.00084 1.87162 A9 2.06150 -0.00023 0.00174 -0.00049 0.00125 2.06275 A10 1.80151 0.00231 0.00028 0.00017 0.00045 1.80196 A11 1.93060 -0.00189 -0.00109 0.00035 -0.00073 1.92986 A12 1.86898 -0.00049 -0.00050 -0.00026 -0.00077 1.86821 A13 1.92509 0.00005 0.00026 0.00005 0.00031 1.92541 A14 1.95501 0.00000 -0.00001 0.00008 0.00008 1.95508 A15 1.94864 -0.00012 -0.00079 -0.00001 -0.00080 1.94784 A16 1.88101 0.00000 0.00039 -0.00008 0.00031 1.88133 A17 1.86923 0.00004 0.00017 -0.00001 0.00016 1.86939 A18 1.88135 0.00004 0.00001 -0.00005 -0.00003 1.88131 A19 1.89370 -0.00009 0.00131 -0.00089 0.00042 1.89412 A20 2.03845 0.00018 -0.00090 0.00083 -0.00007 2.03838 A21 1.86915 -0.00007 -0.00076 0.00018 -0.00057 1.86858 A22 1.89269 0.00000 0.00178 -0.00018 0.00160 1.89429 A23 1.92304 0.00007 0.00037 -0.00006 0.00031 1.92335 A24 1.84508 -0.00010 -0.00187 0.00013 -0.00174 1.84334 A25 1.94375 -0.00001 -0.00054 0.00047 -0.00007 1.94368 A26 1.91738 0.00001 0.00055 -0.00022 0.00033 1.91771 A27 1.96420 -0.00003 -0.00037 -0.00015 -0.00052 1.96368 A28 1.87980 -0.00001 -0.00008 0.00023 0.00014 1.87995 A29 1.88033 0.00004 0.00069 -0.00008 0.00061 1.88093 A30 1.87508 -0.00001 -0.00024 -0.00025 -0.00048 1.87460 A31 1.88664 -0.00008 -0.00050 -0.00033 -0.00083 1.88581 A32 1.96831 0.00013 -0.00075 0.00007 -0.00069 1.96762 A33 1.96995 -0.00003 0.00144 0.00009 0.00153 1.97148 A34 1.87010 -0.00005 -0.00027 -0.00006 -0.00033 1.86977 A35 1.87928 0.00006 -0.00004 0.00044 0.00040 1.87969 A36 1.88506 -0.00003 0.00006 -0.00018 -0.00012 1.88494 A37 2.10238 -0.00013 -0.00189 0.00056 -0.00133 2.10106 A38 2.13495 0.00015 0.00203 -0.00059 0.00144 2.13639 A39 2.04560 -0.00002 -0.00009 0.00003 -0.00006 2.04554 A40 2.12314 0.00001 0.00011 -0.00008 0.00004 2.12318 A41 2.09192 0.00002 0.00007 0.00005 0.00011 2.09204 A42 2.06812 -0.00003 -0.00018 0.00003 -0.00015 2.06797 A43 2.09369 0.00000 -0.00005 0.00004 -0.00002 2.09368 A44 2.09372 0.00000 0.00006 0.00001 0.00007 2.09379 A45 2.09577 -0.00001 -0.00001 -0.00005 -0.00005 2.09572 A46 2.08696 0.00002 -0.00001 0.00002 0.00001 2.08698 A47 2.09780 -0.00001 0.00000 -0.00002 -0.00003 2.09777 A48 2.09843 -0.00001 0.00001 0.00000 0.00001 2.09844 A49 2.09556 0.00001 0.00008 -0.00005 0.00003 2.09559 A50 2.09530 -0.00001 -0.00001 0.00004 0.00003 2.09533 A51 2.09232 -0.00001 -0.00008 0.00001 -0.00006 2.09226 A52 2.12141 -0.00002 -0.00005 0.00004 -0.00001 2.12140 A53 2.09075 0.00003 0.00024 -0.00014 0.00010 2.09085 A54 2.07102 -0.00001 -0.00019 0.00010 -0.00009 2.07093 A55 1.91769 -0.00009 -0.00027 0.00029 0.00002 1.91771 A56 1.95457 0.00009 0.00015 0.00040 0.00055 1.95512 A57 1.96549 -0.00008 -0.00051 -0.00034 -0.00085 1.96465 A58 1.85523 -0.00001 -0.00027 0.00012 -0.00015 1.85508 A59 1.87920 0.00006 0.00042 0.00006 0.00048 1.87968 A60 1.88684 0.00004 0.00050 -0.00052 -0.00001 1.88683 D1 0.22771 -0.00155 -0.00398 0.00058 -0.00340 0.22431 D2 -3.06290 0.00171 -0.00322 0.00097 -0.00226 -3.06516 D3 -3.04296 -0.00159 -0.00149 -0.00029 -0.00178 -3.04474 D4 -0.05039 0.00166 -0.00073 0.00009 -0.00064 -0.05103 D5 2.17098 0.00002 0.01357 0.00237 0.01595 2.18692 D6 -2.05464 0.00000 0.01316 0.00295 0.01611 -2.03853 D7 0.07630 0.00006 0.01356 0.00232 0.01588 0.09218 D8 -0.84351 0.00006 0.01112 0.00325 0.01438 -0.82914 D9 1.21406 0.00004 0.01071 0.00383 0.01454 1.22860 D10 -2.93819 0.00010 0.01111 0.00320 0.01431 -2.92388 D11 -1.30899 0.00635 0.00000 0.00000 0.00000 -1.30899 D12 3.03143 0.00329 0.00000 -0.00034 -0.00034 3.03110 D13 0.91952 0.00355 0.00024 0.00026 0.00050 0.92002 D14 1.97946 0.00312 -0.00076 -0.00037 -0.00113 1.97832 D15 0.03670 0.00006 -0.00076 -0.00071 -0.00147 0.03522 D16 -2.07522 0.00032 -0.00052 -0.00011 -0.00063 -2.07585 D17 0.96335 0.00051 -0.00401 -0.00037 -0.00438 0.95896 D18 3.05847 0.00054 -0.00334 -0.00038 -0.00372 3.05475 D19 -1.11279 0.00051 -0.00389 -0.00039 -0.00428 -1.11707 D20 -1.05233 -0.00092 -0.00409 -0.00071 -0.00481 -1.05713 D21 1.04280 -0.00088 -0.00342 -0.00072 -0.00415 1.03865 D22 -3.12846 -0.00092 -0.00397 -0.00073 -0.00470 -3.13316 D23 -3.09052 0.00035 -0.00279 -0.00107 -0.00387 -3.09438 D24 -0.99539 0.00038 -0.00212 -0.00108 -0.00321 -0.99860 D25 1.11653 0.00035 -0.00267 -0.00109 -0.00376 1.11277 D26 0.92999 0.00072 -0.00785 0.00177 -0.00608 0.92391 D27 -1.21448 0.00066 -0.01063 0.00213 -0.00850 -1.22298 D28 3.00547 0.00073 -0.00712 0.00132 -0.00580 2.99966 D29 -3.13483 -0.00116 -0.00691 0.00195 -0.00497 -3.13979 D30 1.00389 -0.00122 -0.00970 0.00231 -0.00739 0.99650 D31 -1.05935 -0.00116 -0.00619 0.00150 -0.00469 -1.06404 D32 -1.18371 0.00038 -0.00737 0.00217 -0.00520 -1.18891 D33 2.95500 0.00032 -0.01016 0.00254 -0.00762 2.94738 D34 0.89176 0.00038 -0.00665 0.00173 -0.00492 0.88684 D35 -3.13113 -0.00008 -0.00333 0.00077 -0.00256 -3.13370 D36 -1.04994 -0.00008 -0.00342 0.00120 -0.00221 -1.05216 D37 1.03845 -0.00010 -0.00358 0.00064 -0.00293 1.03551 D38 -0.90088 0.00009 -0.00236 0.00108 -0.00128 -0.90215 D39 1.18031 0.00008 -0.00244 0.00152 -0.00093 1.17939 D40 -3.01448 0.00007 -0.00260 0.00096 -0.00165 -3.01613 D41 1.11086 0.00002 -0.00339 0.00110 -0.00229 1.10857 D42 -3.09114 0.00001 -0.00348 0.00154 -0.00194 -3.09308 D43 -1.00274 -0.00001 -0.00364 0.00098 -0.00266 -1.00541 D44 -2.90522 -0.00002 -0.01733 -0.00323 -0.02055 -2.92577 D45 -0.84100 -0.00005 -0.01843 -0.00349 -0.02192 -0.86292 D46 1.30137 -0.00002 -0.01783 -0.00361 -0.02143 1.27994 D47 1.23298 -0.00003 -0.01987 -0.00250 -0.02237 1.21060 D48 -2.98599 -0.00007 -0.02097 -0.00276 -0.02373 -3.00973 D49 -0.84362 -0.00004 -0.02037 -0.00288 -0.02325 -0.86687 D50 -0.82898 -0.00007 -0.02019 -0.00241 -0.02260 -0.85158 D51 1.23524 -0.00011 -0.02129 -0.00267 -0.02396 1.21127 D52 -2.90557 -0.00007 -0.02069 -0.00279 -0.02348 -2.92905 D53 1.11653 0.00006 0.01077 -0.00336 0.00741 1.12394 D54 -2.05005 0.00009 0.01334 -0.00275 0.01059 -2.03946 D55 -3.11025 -0.00005 0.01210 -0.00435 0.00775 -3.10250 D56 0.00636 -0.00002 0.01467 -0.00374 0.01093 0.01728 D57 -1.06868 -0.00006 0.01334 -0.00452 0.00882 -1.05986 D58 2.04793 -0.00003 0.01591 -0.00391 0.01199 2.05992 D59 3.11976 0.00003 0.00216 0.00072 0.00288 3.12265 D60 -0.02099 0.00000 0.00152 0.00066 0.00218 -0.01881 D61 0.00191 -0.00001 -0.00031 0.00016 -0.00015 0.00176 D62 -3.13885 -0.00003 -0.00095 0.00010 -0.00085 -3.13970 D63 -3.11658 -0.00002 -0.00192 -0.00081 -0.00273 -3.11931 D64 0.02451 -0.00004 -0.00273 -0.00083 -0.00356 0.02094 D65 0.00080 0.00001 0.00054 -0.00021 0.00033 0.00113 D66 -3.14130 -0.00001 -0.00027 -0.00024 -0.00050 3.14138 D67 -0.00291 -0.00001 -0.00023 0.00005 -0.00019 -0.00310 D68 3.14041 -0.00001 -0.00004 -0.00003 -0.00008 3.14033 D69 3.13786 0.00002 0.00040 0.00011 0.00051 3.13837 D70 -0.00201 0.00002 0.00059 0.00003 0.00062 -0.00139 D71 0.00116 0.00001 0.00055 -0.00020 0.00035 0.00150 D72 -3.14033 0.00001 0.00052 -0.00008 0.00044 -3.13989 D73 3.14102 0.00001 0.00036 -0.00012 0.00024 3.14126 D74 -0.00046 0.00001 0.00033 0.00000 0.00033 -0.00013 D75 0.00149 -0.00001 -0.00032 0.00015 -0.00017 0.00132 D76 -3.14137 0.00000 0.00004 0.00018 0.00022 -3.14114 D77 -3.14020 0.00000 -0.00029 0.00003 -0.00027 -3.14047 D78 0.00012 0.00000 0.00007 0.00006 0.00013 0.00025 D79 -0.00250 -0.00001 -0.00024 0.00006 -0.00018 -0.00268 D80 3.13959 0.00001 0.00056 0.00009 0.00065 3.14024 D81 3.14036 -0.00001 -0.00060 0.00003 -0.00057 3.13979 D82 -0.00073 0.00000 0.00020 0.00005 0.00026 -0.00048 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.042147 0.001800 NO RMS Displacement 0.011767 0.001200 NO Predicted change in Energy=-1.169157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080721 0.206792 -0.044534 2 6 0 1.124002 -0.301130 0.627994 3 6 0 2.021721 0.281197 1.712504 4 1 0 2.723482 1.001467 1.260025 5 6 0 2.954895 -0.865534 2.204379 6 1 0 3.496807 -1.305535 1.357562 7 1 0 3.695157 -0.510369 2.926575 8 1 0 2.385337 -1.674484 2.678468 9 14 0 1.185248 1.040965 3.278236 10 6 0 -0.000994 -0.240726 4.008067 11 1 0 -0.509299 0.147042 4.898663 12 1 0 -0.770116 -0.498958 3.271000 13 1 0 0.507062 -1.169475 4.290771 14 6 0 0.241089 2.668782 3.038415 15 1 0 0.020078 3.082787 4.029999 16 1 0 0.825623 3.421853 2.497033 17 1 0 -0.709327 2.537310 2.513664 18 6 0 2.571726 1.431664 4.516725 19 6 0 3.550199 2.397397 4.209502 20 6 0 4.566992 2.721083 5.108445 21 6 0 4.629313 2.084152 6.349776 22 6 0 3.671754 1.125013 6.680376 23 6 0 2.659185 0.804868 5.772565 24 1 0 1.925411 0.052820 6.053539 25 1 0 3.712630 0.624594 7.644886 26 1 0 5.418946 2.334546 7.053702 27 1 0 5.308942 3.470131 4.842466 28 1 0 3.522652 2.911020 3.249431 29 6 0 -0.387748 1.632465 -0.123035 30 1 0 -0.456747 1.945567 -1.173556 31 1 0 -1.392633 1.760055 0.303269 32 1 0 0.286892 2.323725 0.385659 33 1 0 -0.442597 -0.478020 -0.713291 34 1 0 1.298184 -1.366420 0.462182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341162 0.000000 3 C 2.619198 1.523537 0.000000 4 H 3.052469 2.157442 1.102721 0.000000 5 C 3.803731 2.481070 1.558123 2.105006 0.000000 6 H 3.990320 2.677929 2.195354 2.435118 1.097437 7 H 4.733493 3.455154 2.213805 2.450957 1.093479 8 H 4.033014 2.771554 2.211333 3.047464 1.097068 9 Si 3.599531 2.971321 1.930920 2.537892 2.814172 10 C 4.078054 3.562886 3.103770 4.064179 3.518659 11 H 4.978644 4.594251 4.071323 4.941720 4.503901 12 H 3.494964 3.257652 3.291185 4.301223 3.892013 13 H 4.568452 3.814521 3.323567 4.337156 3.230681 14 C 3.948631 3.925562 3.260253 3.479207 4.533404 15 H 4.987669 4.923736 4.150453 4.394660 5.247407 16 H 4.165460 4.176474 3.451066 3.315166 4.795951 17 H 3.549629 3.869572 3.631876 3.964165 5.010143 18 C 5.339522 4.496744 3.080541 3.288493 3.281903 19 C 5.910402 5.098596 3.612416 3.366229 3.875774 20 C 7.280211 6.407994 4.895290 4.600646 4.888382 21 C 8.068542 7.121486 5.617337 5.541657 5.356178 22 C 7.678741 6.719840 5.302300 5.504061 4.950830 23 C 6.390995 5.481480 4.143029 4.517278 3.950904 24 H 6.372839 5.495823 4.348105 4.951224 4.088918 25 H 8.514253 7.536227 6.178207 6.472008 5.691552 26 H 9.132849 8.165969 6.654756 6.527581 6.310942 27 H 7.865523 7.035475 5.547232 5.060908 5.594554 28 H 5.478133 4.789922 3.395719 2.871028 3.959400 29 C 1.502721 2.566754 3.316726 3.462769 4.778088 30 H 2.141705 3.285118 4.152382 4.114305 5.563456 31 H 2.168954 3.269156 3.978791 4.293395 5.423001 32 H 2.170017 2.765744 2.990329 2.906864 4.538431 33 H 1.090901 2.069920 3.540304 4.013342 4.495099 34 H 2.052796 1.092097 2.191222 2.876615 2.455775 6 7 8 9 10 6 H 0.000000 7 H 1.770151 0.000000 8 H 1.765300 1.769844 0.000000 9 Si 3.812920 2.971522 3.028795 0.000000 10 C 4.515929 3.860552 3.085137 1.892764 0.000000 11 H 5.540602 4.690285 4.077517 2.509257 1.096312 12 H 4.745360 4.478551 3.419040 2.488948 1.096130 13 H 4.190561 3.529787 2.526355 2.524125 1.095727 14 C 5.405568 4.695753 4.857090 1.897034 3.076373 15 H 6.203783 5.256854 5.482035 2.468158 3.323652 16 H 5.548136 4.886830 5.332756 2.531449 4.047346 17 H 5.813398 5.371994 5.229084 2.532397 3.233026 18 C 4.281162 2.749939 3.614151 1.899690 3.110388 19 C 4.674197 3.181512 4.503464 2.881000 4.428458 20 C 5.606074 3.995364 5.475894 4.196266 5.554245 21 C 6.139605 4.395736 5.713254 4.731193 5.685807 22 C 5.854103 4.094636 5.050477 4.214776 4.742948 23 C 4.964642 3.301930 3.974370 2.906873 3.359058 24 H 5.134843 3.636906 3.819190 3.037528 2.825095 25 H 6.580458 4.852927 5.631409 5.062475 5.269367 26 H 7.027860 5.300770 6.664666 5.818221 6.729314 27 H 6.183476 4.703118 6.300589 5.035128 6.531623 28 H 4.621598 3.440915 4.758817 2.993559 4.788018 29 C 5.090558 5.528289 5.145322 3.793789 4.552410 30 H 5.710237 6.330956 6.001692 4.830415 5.642412 31 H 5.866515 6.158098 5.631224 4.001623 4.434559 32 H 4.941627 5.109267 5.064200 3.289303 4.447598 33 H 4.526822 5.510960 4.575234 4.570501 4.747899 34 H 2.374733 3.542815 2.487716 3.706537 3.940603 11 12 13 14 15 11 H 0.000000 12 H 1.770489 0.000000 13 H 1.770803 1.766553 0.000000 14 C 3.222232 3.333348 4.046153 0.000000 15 H 3.106994 3.745582 4.287993 1.097034 0.000000 16 H 4.274837 4.303274 4.939562 1.096307 1.764611 17 H 3.382545 3.129884 4.286953 1.093590 1.768855 18 C 3.359888 4.055495 3.328636 3.024521 3.077988 19 C 4.692395 5.285336 4.689335 3.520697 3.600519 20 C 5.695474 6.498429 5.682258 4.795956 4.687035 21 C 5.680093 6.730910 5.640793 5.528419 5.255824 22 C 4.648885 5.830209 4.581502 5.236083 4.918548 23 C 3.351975 4.440484 3.274962 4.098407 3.897478 24 H 2.696374 3.913163 2.571589 4.332571 4.111655 25 H 5.059099 6.363038 4.974377 6.119630 5.722330 26 H 6.676336 7.787301 6.636155 6.560826 6.233010 27 H 6.700597 7.428197 6.699877 5.438740 5.364906 28 H 5.159087 5.482360 5.179634 3.297250 3.592605 29 C 5.238197 4.025996 5.304078 3.385876 4.417855 30 H 6.333190 5.082124 6.363277 4.330210 5.347674 31 H 4.949720 3.781282 5.300110 3.312983 4.199272 32 H 5.073368 4.172528 5.244122 2.675495 3.732100 33 H 5.647050 3.997784 5.140097 4.944197 5.949135 34 H 5.023936 3.594414 3.914429 4.902783 5.844511 16 17 18 19 20 16 H 0.000000 17 H 1.771656 0.000000 18 C 3.329997 4.000002 0.000000 19 C 3.377185 4.586830 1.408700 0.000000 20 C 4.616101 5.882703 2.448228 1.395255 0.000000 21 C 5.576839 6.589551 2.831869 2.417309 1.396592 22 C 5.556644 6.208860 2.446525 2.781897 2.412438 23 C 4.575988 4.996865 1.406292 2.402752 2.784360 24 H 5.020822 5.064114 2.163500 3.396682 3.871792 25 H 6.531451 7.038581 3.426137 3.869247 3.399814 26 H 6.560799 7.629468 3.918943 3.403768 2.158532 27 H 5.059994 6.520202 3.428382 2.155128 1.087340 28 H 2.846229 4.311689 2.167669 1.089176 2.140714 29 C 3.396901 2.806125 5.506921 5.904527 7.287175 30 H 4.158980 3.742933 6.466455 6.725852 8.081022 31 H 3.534803 2.440672 5.794583 6.332176 7.715596 32 H 2.440085 2.359337 4.804367 5.027562 6.386067 33 H 5.208029 4.424545 6.331358 6.960196 8.320027 34 H 5.224126 4.845388 5.088271 5.768908 6.998610 21 22 23 24 25 21 C 0.000000 22 C 1.395049 0.000000 23 C 2.418914 1.397108 0.000000 24 H 3.394871 2.142951 1.087634 0.000000 25 H 2.155905 1.087368 2.155883 2.460378 0.000000 26 H 1.087073 2.157550 3.405511 4.290849 2.486956 27 H 2.157503 3.399687 3.871682 4.959132 4.301029 28 H 3.394194 3.870845 3.398184 4.310860 4.958212 29 C 8.201964 7.938732 6.687811 6.782039 8.841352 30 H 9.082276 8.910785 7.697975 7.841433 9.843454 31 H 8.539855 8.168157 6.873340 6.854901 9.014007 32 H 7.381376 7.246907 6.078935 6.321915 8.204821 33 H 9.065093 8.611847 7.302957 7.188827 9.398978 34 H 7.593855 7.106829 5.896354 5.802666 7.834853 26 27 28 29 30 26 H 0.000000 27 H 2.488216 0.000000 28 H 4.289608 2.457885 0.000000 29 C 9.258303 7.777242 5.319724 0.000000 30 H 10.117453 8.471127 6.027481 1.098357 0.000000 31 H 9.607080 8.272834 5.845051 1.099003 1.758212 32 H 8.414326 6.811634 4.360762 1.091673 1.768376 33 H 10.128889 8.918213 6.550721 2.192158 2.466945 34 H 8.609644 7.659327 5.568977 3.489721 4.089581 31 32 33 34 31 H 0.000000 32 H 1.773504 0.000000 33 H 2.635325 3.096711 0.000000 34 H 4.128025 3.826974 2.280638 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1593130 0.3338053 0.3274206 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.1385666958 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000621 0.000727 0.000185 Rot= 1.000000 -0.000008 -0.000006 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) = -796.929843333 A.U. after 11 cycles NFock= 11 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 0.005350271 0.003007985 -0.006045963 2 6 -0.009803563 -0.003272039 0.009894601 3 6 0.009900915 -0.005729187 -0.005081764 4 1 -0.005414760 0.006064582 0.001241469 5 6 0.000003278 0.000011057 -0.000014523 6 1 -0.000001598 0.000002261 -0.000004384 7 1 0.000005326 0.000003915 -0.000003733 8 1 -0.000005310 0.000003700 -0.000008888 9 14 0.000003713 -0.000030646 0.000023355 10 6 -0.000001161 -0.000005421 -0.000013449 11 1 0.000001434 -0.000011974 -0.000000570 12 1 0.000002775 -0.000004083 0.000007127 13 1 0.000009401 -0.000002357 -0.000001134 14 6 -0.000030122 -0.000005965 -0.000013810 15 1 -0.000002107 -0.000008048 0.000001502 16 1 0.000013511 0.000008180 0.000009156 17 1 0.000002757 0.000003459 0.000032972 18 6 -0.000008213 -0.000011364 -0.000023269 19 6 0.000004118 0.000010545 0.000005964 20 6 0.000001814 -0.000003059 0.000006451 21 6 -0.000000574 0.000005465 -0.000003088 22 6 -0.000009210 -0.000009154 -0.000005075 23 6 0.000007317 -0.000013621 0.000019199 24 1 0.000001796 -0.000012138 -0.000001796 25 1 0.000002724 -0.000006424 -0.000001172 26 1 -0.000000984 -0.000004287 0.000000757 27 1 -0.000002411 0.000000737 0.000004518 28 1 0.000002657 -0.000006743 -0.000004052 29 6 -0.000001010 0.000024170 0.000025481 30 1 -0.000003179 -0.000000578 -0.000004655 31 1 -0.000000307 -0.000007614 -0.000012953 32 1 -0.000019366 -0.000009985 -0.000024590 33 1 -0.000002274 0.000009116 -0.000004797 34 1 -0.000007660 -0.000000485 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.009900915 RMS 0.002221271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006329193 RMS 0.000763084 Search for a local minimum. Step number 29 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 12 14 15 16 18 17 19 20 21 22 23 24 25 26 27 28 29 DE= -1.08D-05 DEPred=-1.17D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 1.0383D-01 2.5446D-01 Trust test= 9.24D-01 RLast= 8.48D-02 DXMaxT set to 1.04D-01 ITU= 1 -1 0 -1 -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 -1 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00083 0.00120 0.00230 0.00252 Eigenvalues --- 0.00383 0.00916 0.01221 0.01737 0.01998 Eigenvalues --- 0.02059 0.02139 0.02170 0.02282 0.02388 Eigenvalues --- 0.02396 0.02516 0.02602 0.02881 0.03036 Eigenvalues --- 0.03143 0.03682 0.03827 0.04202 0.04615 Eigenvalues --- 0.04847 0.05174 0.05319 0.05383 0.05513 Eigenvalues --- 0.06511 0.06899 0.08357 0.09184 0.11507 Eigenvalues --- 0.12051 0.12512 0.13041 0.13357 0.13476 Eigenvalues --- 0.13626 0.14058 0.14336 0.14445 0.14684 Eigenvalues --- 0.15058 0.15491 0.15871 0.15946 0.16009 Eigenvalues --- 0.16021 0.16092 0.16322 0.16763 0.16904 Eigenvalues --- 0.17204 0.18594 0.19324 0.19841 0.19979 Eigenvalues --- 0.21563 0.21871 0.22096 0.23364 0.27479 Eigenvalues --- 0.30956 0.32620 0.33407 0.33617 0.33786 Eigenvalues --- 0.33903 0.33982 0.34071 0.34110 0.34184 Eigenvalues --- 0.34266 0.34365 0.34511 0.34662 0.34723 Eigenvalues --- 0.34868 0.35010 0.35125 0.35132 0.35157 Eigenvalues --- 0.35175 0.35296 0.35364 0.41515 0.41655 Eigenvalues --- 0.42807 0.45537 0.45790 0.46728 0.59933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 29 28 27 26 25 RFO step: Lambda=-3.36685433D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94562 0.02337 0.00694 0.08215 -0.05808 Iteration 1 RMS(Cart)= 0.00739646 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53443 0.00003 0.00001 0.00002 0.00003 2.53446 R2 2.83973 -0.00001 -0.00004 0.00000 -0.00005 2.83968 R3 2.06150 0.00000 0.00002 -0.00001 0.00002 2.06152 R4 2.87907 0.00003 0.00005 -0.00005 0.00000 2.87906 R5 2.06376 0.00000 0.00001 0.00001 0.00002 2.06378 R6 2.08384 0.00000 -0.00001 -0.00001 -0.00002 2.08382 R7 2.94443 -0.00001 0.00014 -0.00002 0.00012 2.94454 R8 3.64891 0.00000 -0.00021 -0.00009 -0.00030 3.64861 R9 2.07386 0.00000 -0.00001 0.00000 -0.00001 2.07385 R10 2.06638 0.00000 0.00002 0.00001 0.00003 2.06641 R11 2.07316 0.00000 -0.00004 0.00001 -0.00004 2.07312 R12 3.57681 0.00000 -0.00006 0.00005 0.00000 3.57680 R13 3.58488 0.00001 -0.00005 0.00001 -0.00004 3.58484 R14 3.58989 -0.00001 -0.00006 0.00001 -0.00005 3.58984 R15 2.07173 0.00000 0.00001 0.00000 0.00001 2.07174 R16 2.07138 -0.00001 0.00001 -0.00002 -0.00001 2.07138 R17 2.07062 0.00000 -0.00005 0.00003 -0.00002 2.07060 R18 2.07309 -0.00001 0.00002 0.00000 0.00002 2.07311 R19 2.07172 0.00001 -0.00004 0.00004 0.00000 2.07172 R20 2.06659 -0.00002 0.00005 -0.00003 0.00002 2.06660 R21 2.66206 0.00001 -0.00001 0.00002 0.00001 2.66207 R22 2.65751 0.00002 0.00002 0.00002 0.00004 2.65755 R23 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 R24 2.05825 0.00000 0.00000 0.00001 0.00001 2.05825 R25 2.63918 -0.00001 -0.00001 -0.00001 -0.00002 2.63915 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63626 0.00001 0.00001 0.00000 0.00001 2.63627 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64015 -0.00001 0.00000 -0.00001 0.00000 2.64015 R30 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R31 2.05533 0.00000 0.00003 0.00000 0.00002 2.05535 R32 2.07559 0.00001 0.00005 0.00001 0.00006 2.07565 R33 2.07681 -0.00001 -0.00002 -0.00003 -0.00005 2.07676 R34 2.06296 -0.00003 -0.00005 -0.00004 -0.00009 2.06287 A1 2.24978 0.00009 0.00015 0.00013 0.00028 2.25005 A2 2.02955 -0.00004 -0.00001 -0.00008 -0.00009 2.02946 A3 1.99763 -0.00005 -0.00019 -0.00005 -0.00023 1.99740 A4 2.30576 0.00024 0.00011 0.00022 0.00033 2.30609 A5 2.00133 0.00027 -0.00003 -0.00018 -0.00021 2.00112 A6 1.96810 -0.00015 -0.00018 -0.00002 -0.00020 1.96791 A7 1.90980 0.00011 -0.00003 0.00013 0.00011 1.90991 A8 1.87162 0.00085 -0.00008 -0.00004 -0.00011 1.87151 A9 2.06275 -0.00055 0.00013 0.00015 0.00028 2.06303 A10 1.80196 0.00221 -0.00040 0.00006 -0.00034 1.80162 A11 1.92986 -0.00184 0.00075 -0.00034 0.00041 1.93028 A12 1.86821 -0.00027 -0.00051 0.00004 -0.00047 1.86774 A13 1.92541 0.00001 -0.00003 0.00005 0.00002 1.92543 A14 1.95508 0.00000 -0.00002 0.00002 0.00000 1.95508 A15 1.94784 -0.00001 0.00001 -0.00007 -0.00006 1.94778 A16 1.88133 0.00000 -0.00003 0.00000 -0.00003 1.88130 A17 1.86939 0.00000 -0.00001 0.00000 -0.00001 1.86938 A18 1.88131 0.00001 0.00008 0.00000 0.00008 1.88139 A19 1.89412 0.00001 -0.00019 0.00021 0.00003 1.89415 A20 2.03838 0.00001 0.00084 -0.00036 0.00048 2.03886 A21 1.86858 -0.00001 -0.00040 -0.00004 -0.00044 1.86813 A22 1.89429 0.00000 -0.00067 0.00018 -0.00049 1.89380 A23 1.92335 0.00000 0.00021 -0.00007 0.00014 1.92349 A24 1.84334 0.00000 0.00024 0.00006 0.00029 1.84364 A25 1.94368 0.00000 -0.00005 -0.00001 -0.00006 1.94363 A26 1.91771 0.00001 -0.00012 0.00018 0.00006 1.91777 A27 1.96368 -0.00001 0.00012 -0.00010 0.00002 1.96369 A28 1.87995 -0.00001 -0.00018 -0.00002 -0.00020 1.87975 A29 1.88093 0.00000 -0.00001 -0.00005 -0.00006 1.88088 A30 1.87460 0.00000 0.00024 0.00000 0.00024 1.87484 A31 1.88581 -0.00001 -0.00024 -0.00001 -0.00025 1.88556 A32 1.96762 -0.00001 0.00026 -0.00021 0.00005 1.96767 A33 1.97148 0.00001 -0.00001 0.00018 0.00017 1.97164 A34 1.86977 0.00000 -0.00003 -0.00002 -0.00005 1.86972 A35 1.87969 -0.00001 -0.00015 -0.00001 -0.00016 1.87953 A36 1.88494 0.00001 0.00015 0.00006 0.00021 1.88515 A37 2.10106 -0.00002 0.00000 -0.00002 -0.00003 2.10103 A38 2.13639 0.00001 -0.00001 0.00003 0.00002 2.13641 A39 2.04554 0.00000 0.00000 -0.00001 -0.00001 2.04554 A40 2.12318 0.00000 0.00001 0.00001 0.00003 2.12320 A41 2.09204 0.00000 0.00004 -0.00005 0.00000 2.09203 A42 2.06797 0.00000 -0.00006 0.00004 -0.00002 2.06795 A43 2.09368 0.00000 -0.00001 -0.00001 -0.00002 2.09366 A44 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A45 2.09572 0.00000 0.00001 0.00001 0.00002 2.09573 A46 2.08698 0.00000 -0.00001 0.00001 0.00000 2.08698 A47 2.09777 0.00000 0.00001 0.00000 0.00001 2.09778 A48 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A49 2.09559 0.00000 0.00002 0.00001 0.00003 2.09562 A50 2.09533 0.00000 0.00000 -0.00001 -0.00002 2.09531 A51 2.09226 0.00000 -0.00001 0.00000 -0.00001 2.09225 A52 2.12140 -0.00001 -0.00002 -0.00001 -0.00003 2.12137 A53 2.09085 0.00001 0.00005 0.00000 0.00005 2.09090 A54 2.07093 0.00000 -0.00003 0.00001 -0.00002 2.07092 A55 1.91771 -0.00002 -0.00020 -0.00004 -0.00025 1.91746 A56 1.95512 -0.00001 -0.00010 0.00003 -0.00008 1.95504 A57 1.96465 0.00002 0.00016 0.00002 0.00018 1.96483 A58 1.85508 0.00000 -0.00008 -0.00002 -0.00009 1.85499 A59 1.87968 0.00000 0.00000 0.00001 0.00001 1.87969 A60 1.88683 0.00001 0.00022 0.00001 0.00022 1.88705 D1 0.22431 -0.00160 0.00123 -0.00030 0.00093 0.22524 D2 -3.06516 0.00163 0.00026 -0.00009 0.00016 -3.06500 D3 -3.04474 -0.00160 0.00067 -0.00030 0.00037 -3.04437 D4 -0.05103 0.00162 -0.00030 -0.00010 -0.00039 -0.05142 D5 2.18692 0.00000 -0.00323 0.00034 -0.00289 2.18404 D6 -2.03853 -0.00002 -0.00352 0.00031 -0.00321 -2.04174 D7 0.09218 0.00001 -0.00319 0.00035 -0.00284 0.08934 D8 -0.82914 0.00001 -0.00270 0.00035 -0.00234 -0.83148 D9 1.22860 -0.00001 -0.00299 0.00032 -0.00267 1.22593 D10 -2.92388 0.00001 -0.00266 0.00036 -0.00230 -2.92618 D11 -1.30899 0.00633 0.00000 0.00000 0.00000 -1.30899 D12 3.03110 0.00328 0.00051 -0.00011 0.00040 3.03150 D13 0.92002 0.00333 0.00116 -0.00022 0.00093 0.92095 D14 1.97832 0.00312 0.00095 -0.00019 0.00076 1.97908 D15 0.03522 0.00008 0.00146 -0.00030 0.00116 0.03638 D16 -2.07585 0.00012 0.00210 -0.00042 0.00169 -2.07416 D17 0.95896 0.00059 0.00118 0.00004 0.00121 0.96018 D18 3.05475 0.00060 0.00111 0.00009 0.00119 3.05594 D19 -1.11707 0.00060 0.00120 0.00005 0.00125 -1.11582 D20 -1.05713 -0.00089 0.00142 -0.00013 0.00129 -1.05584 D21 1.03865 -0.00088 0.00135 -0.00008 0.00127 1.03992 D22 -3.13316 -0.00088 0.00144 -0.00012 0.00133 -3.13184 D23 -3.09438 0.00028 0.00097 0.00021 0.00118 -3.09320 D24 -0.99860 0.00029 0.00090 0.00026 0.00116 -0.99744 D25 1.11277 0.00029 0.00100 0.00022 0.00122 1.11399 D26 0.92391 0.00088 0.00427 0.00064 0.00491 0.92882 D27 -1.22298 0.00088 0.00472 0.00048 0.00519 -1.21779 D28 2.99966 0.00088 0.00419 0.00065 0.00485 3.00451 D29 -3.13979 -0.00121 0.00507 0.00063 0.00571 -3.13409 D30 0.99650 -0.00122 0.00552 0.00047 0.00599 1.00249 D31 -1.06404 -0.00121 0.00499 0.00065 0.00564 -1.05840 D32 -1.18891 0.00035 0.00469 0.00056 0.00526 -1.18366 D33 2.94738 0.00034 0.00514 0.00040 0.00554 2.95292 D34 0.88684 0.00035 0.00462 0.00058 0.00519 0.89203 D35 -3.13370 -0.00001 0.00163 0.00019 0.00182 -3.13188 D36 -1.05216 -0.00001 0.00130 0.00027 0.00157 -1.05059 D37 1.03551 -0.00001 0.00160 0.00033 0.00193 1.03744 D38 -0.90215 0.00000 0.00210 0.00001 0.00211 -0.90005 D39 1.17939 0.00001 0.00176 0.00009 0.00186 1.18125 D40 -3.01613 0.00001 0.00206 0.00015 0.00221 -3.01391 D41 1.10857 0.00000 0.00211 0.00015 0.00226 1.11082 D42 -3.09308 0.00000 0.00178 0.00023 0.00201 -3.09107 D43 -1.00541 0.00001 0.00208 0.00029 0.00236 -1.00304 D44 -2.92577 0.00001 -0.00249 -0.00004 -0.00254 -2.92831 D45 -0.86292 0.00000 -0.00253 -0.00020 -0.00273 -0.86565 D46 1.27994 0.00002 -0.00214 -0.00014 -0.00228 1.27766 D47 1.21060 0.00000 -0.00230 -0.00022 -0.00252 1.20808 D48 -3.00973 -0.00001 -0.00234 -0.00038 -0.00271 -3.01244 D49 -0.86687 0.00000 -0.00195 -0.00031 -0.00226 -0.86913 D50 -0.85158 0.00000 -0.00233 -0.00026 -0.00260 -0.85418 D51 1.21127 -0.00001 -0.00237 -0.00042 -0.00279 1.20848 D52 -2.92905 0.00000 -0.00198 -0.00036 -0.00234 -2.93139 D53 1.12394 -0.00001 -0.00646 -0.00128 -0.00774 1.11620 D54 -2.03946 -0.00001 -0.00722 -0.00137 -0.00859 -2.04805 D55 -3.10250 0.00000 -0.00681 -0.00108 -0.00789 -3.11039 D56 0.01728 -0.00001 -0.00757 -0.00117 -0.00874 0.00854 D57 -1.05986 -0.00001 -0.00736 -0.00086 -0.00823 -1.06809 D58 2.05992 -0.00001 -0.00813 -0.00096 -0.00908 2.05084 D59 3.12265 -0.00001 -0.00087 -0.00010 -0.00098 3.12167 D60 -0.01881 -0.00001 -0.00102 -0.00023 -0.00125 -0.02006 D61 0.00176 0.00000 -0.00015 -0.00002 -0.00017 0.00159 D62 -3.13970 -0.00001 -0.00030 -0.00014 -0.00044 -3.14014 D63 -3.11931 0.00001 0.00091 0.00010 0.00101 -3.11829 D64 0.02094 0.00000 0.00101 0.00003 0.00104 0.02198 D65 0.00113 0.00001 0.00017 0.00001 0.00019 0.00132 D66 3.14138 0.00000 0.00027 -0.00006 0.00021 -3.14159 D67 -0.00310 0.00000 0.00002 0.00001 0.00003 -0.00307 D68 3.14033 0.00000 -0.00006 0.00000 -0.00006 3.14027 D69 3.13837 0.00000 0.00017 0.00013 0.00030 3.13866 D70 -0.00139 0.00000 0.00008 0.00013 0.00021 -0.00119 D71 0.00150 0.00000 0.00009 0.00000 0.00010 0.00160 D72 -3.13989 0.00000 -0.00007 0.00006 -0.00001 -3.13990 D73 3.14126 0.00000 0.00018 0.00001 0.00019 3.14145 D74 -0.00013 0.00000 0.00002 0.00006 0.00008 -0.00005 D75 0.00132 0.00000 -0.00007 -0.00001 -0.00008 0.00125 D76 -3.14114 0.00000 -0.00018 0.00006 -0.00012 -3.14126 D77 -3.14047 0.00000 0.00009 -0.00006 0.00003 -3.14044 D78 0.00025 0.00000 -0.00002 0.00001 -0.00001 0.00024 D79 -0.00268 0.00000 -0.00006 0.00000 -0.00007 -0.00275 D80 3.14024 0.00000 -0.00016 0.00007 -0.00009 3.14015 D81 3.13979 0.00000 0.00004 -0.00007 -0.00003 3.13976 D82 -0.00048 0.00000 -0.00006 0.00000 -0.00006 -0.00053 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.027210 0.001800 NO RMS Displacement 0.007398 0.001200 NO Predicted change in Energy=-4.205448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082518 0.213155 -0.046974 2 6 0 1.123846 -0.297829 0.626297 3 6 0 2.021132 0.280528 1.713284 4 1 0 2.725038 1.000308 1.263391 5 6 0 2.951652 -0.869058 2.203719 6 1 0 3.494798 -1.307262 1.356768 7 1 0 3.690858 -0.517123 2.928599 8 1 0 2.379876 -1.678611 2.674053 9 14 0 1.184482 1.037478 3.280090 10 6 0 0.002240 -0.247466 4.010685 11 1 0 -0.507422 0.139390 4.900911 12 1 0 -0.766101 -0.508564 3.273819 13 1 0 0.513224 -1.174326 4.294263 14 6 0 0.235366 2.662751 3.042742 15 1 0 0.012425 3.073902 4.035092 16 1 0 0.817951 3.418827 2.503451 17 1 0 -0.714395 2.529444 2.517251 18 6 0 2.571826 1.430761 4.516748 19 6 0 3.552981 2.392213 4.204663 20 6 0 4.569884 2.718628 5.102494 21 6 0 4.629639 2.088817 6.347566 22 6 0 3.669491 1.133931 6.682962 23 6 0 2.656836 0.810968 5.776250 24 1 0 1.921084 0.062265 6.061007 25 1 0 3.708442 0.638993 7.650375 26 1 0 5.419344 2.341341 7.050646 27 1 0 5.313954 3.464195 4.832684 28 1 0 3.527639 2.900082 3.241470 29 6 0 -0.382965 1.639818 -0.124764 30 1 0 -0.447084 1.954707 -1.175092 31 1 0 -1.389421 1.768372 0.297454 32 1 0 0.290794 2.329020 0.387773 33 1 0 -0.441114 -0.469702 -0.717496 34 1 0 1.295768 -1.363308 0.459282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341179 0.000000 3 C 2.619402 1.523535 0.000000 4 H 3.052798 2.157514 1.102711 0.000000 5 C 3.803779 2.481016 1.558186 2.104781 0.000000 6 H 3.990717 2.678425 2.195421 2.434365 1.097432 7 H 4.733652 3.455176 2.213871 2.451189 1.093497 8 H 4.032446 2.770826 2.211334 3.047247 1.097049 9 Si 3.600442 2.971420 1.930761 2.538064 2.813600 10 C 4.084509 3.565757 3.103668 4.064258 3.514333 11 H 4.983476 4.596142 4.071175 4.941814 4.500778 12 H 3.502670 3.259705 3.290379 4.301925 3.885454 13 H 4.577875 3.820351 3.324430 4.336743 3.226374 14 C 3.945912 3.923473 3.260584 3.482567 4.533855 15 H 4.985182 4.921759 4.150739 4.397770 5.247848 16 H 4.161954 4.175022 3.452670 3.320235 4.798800 17 H 3.546196 3.866304 3.631403 3.967381 5.008794 18 C 5.339173 4.496697 3.079888 3.285285 3.283829 19 C 5.904982 5.093302 3.607318 3.357673 3.873146 20 C 7.275360 6.403947 4.891546 4.592907 4.888053 21 C 8.067500 7.121769 5.617009 5.537256 5.360610 22 C 7.681552 6.724094 5.305006 5.502872 4.958918 23 C 6.394875 5.486484 4.146466 4.517344 3.958836 24 H 6.380480 5.504665 4.354348 4.954129 4.099769 25 H 8.519263 7.542907 6.182602 6.472341 5.702018 26 H 9.131653 8.166321 6.654490 6.523035 6.315763 27 H 7.858005 7.028764 5.541577 5.051048 5.591870 28 H 5.468299 4.779538 3.386293 2.857640 3.951595 29 C 1.502695 2.566914 3.317495 3.463470 4.778699 30 H 2.141525 3.284317 4.151828 4.113323 5.562501 31 H 2.168855 3.270143 3.981222 4.295547 5.425385 32 H 2.170085 2.766081 2.991216 2.908217 4.539332 33 H 1.090910 2.069883 3.540365 4.013646 4.494868 34 H 2.052683 1.092107 2.191089 2.876819 2.455463 6 7 8 9 10 6 H 0.000000 7 H 1.770144 0.000000 8 H 1.765274 1.769893 0.000000 9 Si 3.812418 2.970228 3.028760 0.000000 10 C 4.512694 3.853509 3.080246 1.892762 0.000000 11 H 5.538187 4.684718 4.074373 2.509215 1.096319 12 H 4.740070 4.470317 3.409677 2.488987 1.096126 13 H 4.187640 3.520556 2.522652 2.524125 1.095714 14 C 5.406238 4.697345 4.856159 1.897015 3.075813 15 H 6.204429 5.258389 5.481207 2.467948 3.321473 16 H 5.551244 4.891426 5.334097 2.531469 4.047079 17 H 5.812429 5.371874 5.225593 2.532512 3.233441 18 C 4.281836 2.751127 3.619469 1.899663 3.110517 19 C 4.669047 3.179872 4.504503 2.880960 4.428690 20 C 5.603040 3.996072 5.479887 4.196233 5.554559 21 C 6.142417 4.400179 5.722730 4.731155 5.686128 22 C 5.861594 4.101424 5.064074 4.214750 4.743211 23 C 4.972012 3.307891 3.987271 2.906879 3.359223 24 H 5.146071 3.644142 3.835700 3.037618 2.825193 25 H 6.591133 4.861284 5.648022 5.062465 5.269638 26 H 7.031104 5.305634 6.674799 5.818180 6.729658 27 H 6.177226 4.702220 6.302138 5.035081 6.531953 28 H 4.610306 3.435378 4.754340 2.993521 4.788234 29 C 5.090901 5.529146 5.145740 3.796411 4.562036 30 H 5.708694 6.330307 6.000718 4.832387 5.651880 31 H 5.868328 6.160816 5.633606 4.006907 4.448417 32 H 4.942383 5.110456 5.064825 3.291239 4.455001 33 H 4.527193 5.510848 4.574063 4.571088 4.754119 34 H 2.375786 3.542600 2.485945 3.705822 3.940911 11 12 13 14 15 11 H 0.000000 12 H 1.770364 0.000000 13 H 1.770760 1.766696 0.000000 14 C 3.220539 3.333702 4.045573 0.000000 15 H 3.103424 3.744289 4.285488 1.097044 0.000000 16 H 4.273071 4.304310 4.939323 1.096308 1.764587 17 H 3.381868 3.131223 4.287508 1.093598 1.768769 18 C 3.361100 4.055565 3.327734 3.024821 3.079357 19 C 4.695407 5.285399 4.687040 3.525595 3.609569 20 C 5.698433 6.498581 5.680212 4.799349 4.694251 21 C 5.681766 6.731145 5.639949 5.528191 5.257051 22 C 4.648809 5.830482 4.582134 5.232753 4.914146 23 C 3.351084 4.440700 3.276087 4.094469 3.891710 24 H 2.692473 3.913467 2.575386 4.325979 4.100886 25 H 5.057931 6.363384 4.976046 6.114584 5.714857 26 H 6.678062 7.787561 6.635328 6.560505 6.234179 27 H 6.704282 7.428320 6.697221 5.444103 5.375377 28 H 5.163030 5.482345 5.176472 3.306793 3.607876 29 C 5.246350 4.038899 5.315107 3.385531 4.417843 30 H 6.341674 5.095319 6.373921 4.330957 5.348809 31 H 4.962189 3.798910 5.315450 3.313074 4.199943 32 H 5.079374 4.183081 5.252006 2.676436 3.732997 33 H 5.651715 4.004712 5.150240 4.940574 5.945580 34 H 5.023710 3.592145 3.918567 4.899783 5.841423 16 17 18 19 20 16 H 0.000000 17 H 1.771800 0.000000 18 C 3.328941 4.000543 0.000000 19 C 3.380599 4.590935 1.408706 0.000000 20 C 4.617609 5.885820 2.448251 1.395256 0.000000 21 C 5.574506 6.589701 2.831877 2.417287 1.396580 22 C 5.551608 6.206373 2.446520 2.781873 2.412436 23 C 4.570956 4.993939 1.406313 2.402769 2.784397 24 H 5.013942 5.058748 2.163558 3.396728 3.871841 25 H 6.524817 7.034504 3.426136 3.869222 3.399802 26 H 6.558261 7.629536 3.918948 3.403751 2.158523 27 H 5.063737 6.525027 3.428401 2.155129 1.087340 28 H 2.855902 4.319342 2.167675 1.089181 2.140704 29 C 3.393315 2.807405 5.506190 5.899297 7.281399 30 H 4.156397 3.746354 6.464161 6.718161 8.072276 31 H 3.530286 2.441800 5.797233 6.331098 7.713930 32 H 2.437553 2.363313 4.801917 5.021405 6.378950 33 H 5.203883 4.419631 6.331419 6.954926 8.315517 34 H 5.222620 4.840403 5.089025 5.764272 6.995818 21 22 23 24 25 21 C 0.000000 22 C 1.395056 0.000000 23 C 2.418936 1.397105 0.000000 24 H 3.394893 2.142947 1.087646 0.000000 25 H 2.155899 1.087367 2.155875 2.460357 0.000000 26 H 1.087072 2.157549 3.405522 4.290850 2.486935 27 H 2.157503 3.399694 3.871719 4.959180 4.301025 28 H 3.394170 3.870824 3.398206 4.310918 4.958191 29 C 8.198711 7.938732 6.689495 6.786832 8.842740 30 H 9.076425 8.908921 7.698286 7.845424 9.843189 31 H 8.540236 8.171281 6.877937 6.862127 9.018268 32 H 7.375799 7.243841 6.077690 6.323101 8.202554 33 H 9.064968 8.616001 7.307950 7.197990 9.405810 34 H 7.596299 7.113716 5.903400 5.814001 7.844872 26 27 28 29 30 26 H 0.000000 27 H 2.488225 0.000000 28 H 4.289588 2.457867 0.000000 29 C 9.254482 7.769139 5.311555 0.000000 30 H 10.110749 8.459402 6.016492 1.098387 0.000000 31 H 9.606935 8.269182 5.841702 1.098976 1.758156 32 H 8.408095 6.802793 4.352799 1.091625 1.768367 33 H 10.128719 8.910715 6.540631 2.191983 2.467223 34 H 8.612456 7.653578 5.558626 3.489702 4.088757 31 32 33 34 31 H 0.000000 32 H 1.773586 0.000000 33 H 2.634082 3.096798 0.000000 34 H 4.128420 3.827320 2.280371 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1579635 0.3337125 0.3275721 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0954963910 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000313 -0.000230 0.000234 Rot= 1.000000 0.000008 -0.000036 -0.000043 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) = -796.929843891 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 0.005383118 0.003016724 -0.006041918 2 6 -0.009864568 -0.003312671 0.009914530 3 6 0.009917803 -0.005778856 -0.005116823 4 1 -0.005434280 0.006101072 0.001248121 5 6 -0.000001039 0.000006710 -0.000009808 6 1 0.000002000 0.000006154 -0.000006077 7 1 0.000004864 0.000003040 -0.000005804 8 1 0.000003035 0.000002849 -0.000005943 9 14 0.000002517 0.000001024 0.000004636 10 6 0.000004630 -0.000007180 0.000000738 11 1 0.000002903 -0.000010712 0.000000151 12 1 0.000002859 -0.000005756 -0.000002432 13 1 0.000001221 -0.000006628 -0.000004444 14 6 -0.000014164 -0.000007079 -0.000002232 15 1 0.000000373 -0.000004534 0.000007851 16 1 0.000000758 0.000002595 0.000007612 17 1 0.000003189 -0.000002610 0.000012684 18 6 -0.000005979 -0.000002278 -0.000001122 19 6 0.000006065 0.000003046 0.000003990 20 6 -0.000002266 -0.000000514 0.000000833 21 6 -0.000001245 -0.000006076 0.000001380 22 6 -0.000001005 -0.000007145 -0.000002640 23 6 0.000000823 -0.000007160 0.000004307 24 1 0.000001697 -0.000005681 -0.000006273 25 1 0.000003927 -0.000008226 -0.000001147 26 1 -0.000000428 -0.000004621 0.000002035 27 1 -0.000003308 0.000001213 0.000005791 28 1 -0.000004120 0.000001081 0.000002923 29 6 -0.000004587 0.000004474 -0.000007979 30 1 -0.000003046 0.000007891 0.000003809 31 1 0.000000446 0.000003145 0.000003725 32 1 -0.000004323 0.000006146 -0.000000006 33 1 0.000001857 0.000004896 -0.000001363 34 1 0.000000273 0.000005668 -0.000009105 ------------------------------------------------------------------- Cartesian Forces: Max 0.009917803 RMS 0.002230403 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 0.006352193 RMS 0.000765670 Search for a local minimum. Step number 30 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 12 14 16 18 17 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.58D-07 DEPred=-4.21D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.92D-02 DXMaxT set to 1.04D-01 ITU= 0 1 -1 0 -1 -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 1 ITU= -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00083 0.00114 0.00228 0.00255 Eigenvalues --- 0.00375 0.00925 0.01250 0.01768 0.02001 Eigenvalues --- 0.02059 0.02138 0.02171 0.02281 0.02390 Eigenvalues --- 0.02398 0.02516 0.02670 0.02881 0.03059 Eigenvalues --- 0.03178 0.03678 0.03878 0.04254 0.04630 Eigenvalues --- 0.04904 0.05189 0.05284 0.05384 0.05515 Eigenvalues --- 0.06599 0.06911 0.08404 0.09194 0.11433 Eigenvalues --- 0.12185 0.12487 0.13027 0.13327 0.13464 Eigenvalues --- 0.13622 0.14048 0.14344 0.14452 0.14765 Eigenvalues --- 0.15051 0.15497 0.15853 0.15942 0.16007 Eigenvalues --- 0.16023 0.16094 0.16302 0.16813 0.16908 Eigenvalues --- 0.17237 0.18618 0.19519 0.19865 0.20011 Eigenvalues --- 0.21574 0.21877 0.22096 0.23352 0.27460 Eigenvalues --- 0.30884 0.32636 0.33462 0.33591 0.33792 Eigenvalues --- 0.33898 0.33978 0.34086 0.34133 0.34205 Eigenvalues --- 0.34295 0.34403 0.34517 0.34682 0.34734 Eigenvalues --- 0.34881 0.35009 0.35127 0.35132 0.35158 Eigenvalues --- 0.35190 0.35296 0.35440 0.41170 0.41503 Eigenvalues --- 0.41865 0.45529 0.45792 0.46720 0.59857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 30 29 28 27 26 RFO step: Lambda=-3.26748192D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02754 -0.04836 0.00502 -0.00258 0.01839 Iteration 1 RMS(Cart)= 0.00199286 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53446 0.00001 0.00000 0.00001 0.00001 2.53448 R2 2.83968 0.00000 -0.00001 0.00002 0.00001 2.83970 R3 2.06152 0.00000 0.00001 -0.00001 0.00000 2.06152 R4 2.87906 0.00000 0.00001 -0.00005 -0.00003 2.87903 R5 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R6 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 R7 2.94454 0.00000 0.00003 0.00000 0.00004 2.94458 R8 3.64861 0.00000 -0.00004 -0.00004 -0.00008 3.64853 R9 2.07385 0.00000 0.00000 0.00000 0.00000 2.07384 R10 2.06641 0.00000 0.00000 0.00001 0.00001 2.06642 R11 2.07312 0.00000 -0.00001 0.00000 -0.00001 2.07311 R12 3.57680 0.00001 -0.00001 0.00007 0.00006 3.57686 R13 3.58484 0.00000 0.00000 -0.00009 -0.00009 3.58475 R14 3.58984 -0.00001 -0.00001 -0.00003 -0.00004 3.58980 R15 2.07174 0.00000 0.00000 0.00000 0.00000 2.07175 R16 2.07138 0.00000 0.00000 0.00001 0.00001 2.07139 R17 2.07060 0.00000 -0.00001 0.00000 -0.00001 2.07059 R18 2.07311 0.00000 0.00000 0.00001 0.00001 2.07313 R19 2.07172 0.00000 -0.00001 0.00002 0.00000 2.07173 R20 2.06660 -0.00001 0.00001 -0.00003 -0.00002 2.06658 R21 2.66207 0.00000 0.00000 0.00001 0.00001 2.66208 R22 2.65755 0.00000 0.00001 -0.00001 0.00000 2.65755 R23 2.63665 0.00000 0.00000 -0.00001 -0.00001 2.63665 R24 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R25 2.63915 0.00000 0.00000 0.00001 0.00000 2.63916 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63627 0.00000 0.00000 -0.00001 0.00000 2.63627 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64015 0.00000 0.00000 0.00000 0.00000 2.64014 R30 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R31 2.05535 0.00000 0.00001 -0.00001 -0.00001 2.05535 R32 2.07565 0.00000 0.00001 -0.00001 0.00000 2.07565 R33 2.07676 0.00000 -0.00001 0.00000 -0.00001 2.07675 R34 2.06287 0.00000 -0.00002 0.00003 0.00001 2.06288 A1 2.25005 0.00002 0.00003 -0.00002 0.00001 2.25007 A2 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02942 A3 1.99740 -0.00001 -0.00004 0.00002 -0.00002 1.99738 A4 2.30609 0.00013 0.00003 -0.00006 -0.00003 2.30606 A5 2.00112 0.00032 -0.00001 -0.00002 -0.00003 2.00109 A6 1.96791 -0.00010 -0.00005 0.00007 0.00002 1.96793 A7 1.90991 0.00011 -0.00001 0.00008 0.00007 1.90998 A8 1.87151 0.00087 -0.00001 0.00000 -0.00001 1.87150 A9 2.06303 -0.00059 0.00003 0.00004 0.00007 2.06310 A10 1.80162 0.00221 -0.00011 -0.00009 -0.00020 1.80142 A11 1.93028 -0.00185 0.00016 -0.00002 0.00014 1.93041 A12 1.86774 -0.00025 -0.00009 -0.00003 -0.00012 1.86762 A13 1.92543 0.00000 -0.00001 -0.00001 -0.00001 1.92541 A14 1.95508 0.00000 -0.00002 0.00000 -0.00001 1.95507 A15 1.94778 0.00000 0.00001 0.00003 0.00004 1.94783 A16 1.88130 0.00000 0.00000 -0.00002 -0.00002 1.88128 A17 1.86938 0.00000 0.00000 0.00000 0.00000 1.86938 A18 1.88139 0.00000 0.00002 -0.00001 0.00001 1.88140 A19 1.89415 0.00000 0.00000 -0.00005 -0.00005 1.89410 A20 2.03886 0.00000 0.00016 0.00000 0.00016 2.03902 A21 1.86813 0.00000 -0.00009 0.00002 -0.00007 1.86807 A22 1.89380 0.00000 -0.00016 0.00002 -0.00015 1.89365 A23 1.92349 0.00000 0.00003 -0.00003 0.00000 1.92349 A24 1.84364 0.00000 0.00008 0.00003 0.00011 1.84374 A25 1.94363 0.00000 -0.00004 0.00005 0.00002 1.94364 A26 1.91777 0.00000 0.00000 -0.00004 -0.00004 1.91773 A27 1.96369 0.00000 0.00004 0.00004 0.00007 1.96377 A28 1.87975 0.00000 -0.00004 0.00001 -0.00004 1.87971 A29 1.88088 0.00000 -0.00001 -0.00003 -0.00004 1.88084 A30 1.87484 0.00000 0.00006 -0.00004 0.00002 1.87486 A31 1.88556 0.00000 -0.00005 -0.00005 -0.00010 1.88547 A32 1.96767 0.00000 0.00007 -0.00005 0.00002 1.96769 A33 1.97164 0.00000 -0.00001 0.00002 0.00001 1.97165 A34 1.86972 0.00000 0.00000 -0.00003 -0.00003 1.86969 A35 1.87953 0.00000 -0.00005 0.00008 0.00004 1.87957 A36 1.88515 0.00000 0.00004 0.00003 0.00006 1.88522 A37 2.10103 0.00000 0.00000 0.00009 0.00009 2.10112 A38 2.13641 -0.00001 0.00000 -0.00009 -0.00010 2.13631 A39 2.04554 0.00000 0.00000 0.00001 0.00001 2.04554 A40 2.12320 0.00000 0.00000 -0.00001 -0.00001 2.12319 A41 2.09203 0.00000 0.00001 -0.00002 -0.00001 2.09202 A42 2.06795 0.00000 -0.00001 0.00003 0.00002 2.06797 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09379 0.00000 0.00000 0.00001 0.00000 2.09380 A45 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A46 2.08698 0.00000 0.00000 0.00001 0.00001 2.08699 A47 2.09778 0.00000 0.00000 -0.00001 0.00000 2.09777 A48 2.09843 0.00000 0.00000 0.00000 -0.00001 2.09842 A49 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A50 2.09531 0.00000 0.00000 -0.00001 -0.00001 2.09531 A51 2.09225 0.00000 0.00000 0.00002 0.00001 2.09227 A52 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09090 0.00000 0.00001 -0.00005 -0.00004 2.09086 A54 2.07092 0.00000 -0.00001 0.00004 0.00004 2.07095 A55 1.91746 0.00000 -0.00005 0.00001 -0.00004 1.91742 A56 1.95504 0.00000 -0.00003 0.00007 0.00004 1.95508 A57 1.96483 0.00000 0.00004 -0.00001 0.00002 1.96485 A58 1.85499 0.00000 -0.00002 0.00002 0.00000 1.85499 A59 1.87969 0.00000 0.00000 -0.00001 -0.00001 1.87968 A60 1.88705 0.00000 0.00006 -0.00008 -0.00001 1.88703 D1 0.22524 -0.00161 0.00024 0.00046 0.00069 0.22593 D2 -3.06500 0.00163 0.00000 0.00032 0.00032 -3.06468 D3 -3.04437 -0.00161 0.00015 0.00012 0.00028 -3.04409 D4 -0.05142 0.00162 -0.00008 -0.00001 -0.00009 -0.05152 D5 2.18404 0.00000 -0.00062 -0.00025 -0.00087 2.18317 D6 -2.04174 0.00000 -0.00070 -0.00017 -0.00087 -2.04261 D7 0.08934 0.00000 -0.00061 -0.00023 -0.00084 0.08850 D8 -0.83148 0.00000 -0.00055 0.00008 -0.00046 -0.83194 D9 1.22593 0.00000 -0.00062 0.00016 -0.00046 1.22547 D10 -2.92618 0.00000 -0.00053 0.00010 -0.00044 -2.92661 D11 -1.30899 0.00635 0.00000 0.00000 0.00000 -1.30899 D12 3.03150 0.00329 0.00013 0.00008 0.00021 3.03170 D13 0.92095 0.00332 0.00024 0.00009 0.00032 0.92128 D14 1.97908 0.00314 0.00023 0.00014 0.00037 1.97945 D15 0.03638 0.00008 0.00037 0.00021 0.00058 0.03696 D16 -2.07416 0.00010 0.00047 0.00022 0.00070 -2.07347 D17 0.96018 0.00061 0.00021 -0.00016 0.00005 0.96022 D18 3.05594 0.00061 0.00019 -0.00019 0.00000 3.05594 D19 -1.11582 0.00061 0.00021 -0.00018 0.00003 -1.11579 D20 -1.05584 -0.00089 0.00027 -0.00021 0.00007 -1.05577 D21 1.03992 -0.00089 0.00026 -0.00024 0.00002 1.03994 D22 -3.13184 -0.00089 0.00027 -0.00022 0.00005 -3.13179 D23 -3.09320 0.00028 0.00019 -0.00013 0.00005 -3.09315 D24 -0.99744 0.00028 0.00017 -0.00016 0.00001 -0.99743 D25 1.11399 0.00028 0.00019 -0.00015 0.00004 1.11402 D26 0.92882 0.00090 0.00088 0.00066 0.00154 0.93036 D27 -1.21779 0.00089 0.00099 0.00067 0.00166 -1.21613 D28 3.00451 0.00090 0.00086 0.00061 0.00147 3.00598 D29 -3.13409 -0.00123 0.00104 0.00078 0.00183 -3.13226 D30 1.00249 -0.00124 0.00115 0.00080 0.00195 1.00444 D31 -1.05840 -0.00123 0.00102 0.00074 0.00176 -1.05664 D32 -1.18366 0.00034 0.00094 0.00065 0.00159 -1.18206 D33 2.95292 0.00034 0.00105 0.00066 0.00171 2.95463 D34 0.89203 0.00034 0.00092 0.00060 0.00153 0.89356 D35 -3.13188 0.00000 0.00039 -0.00048 -0.00009 -3.13197 D36 -1.05059 0.00000 0.00031 -0.00046 -0.00015 -1.05073 D37 1.03744 0.00000 0.00040 -0.00050 -0.00010 1.03734 D38 -0.90005 0.00000 0.00047 -0.00049 -0.00002 -0.90007 D39 1.18125 0.00000 0.00039 -0.00048 -0.00008 1.18116 D40 -3.01391 0.00000 0.00049 -0.00052 -0.00004 -3.01395 D41 1.11082 0.00000 0.00049 -0.00046 0.00002 1.11085 D42 -3.09107 0.00000 0.00041 -0.00044 -0.00004 -3.09110 D43 -1.00304 0.00000 0.00050 -0.00049 0.00001 -1.00303 D44 -2.92831 0.00000 -0.00051 -0.00038 -0.00089 -2.92920 D45 -0.86565 0.00000 -0.00050 -0.00048 -0.00098 -0.86663 D46 1.27766 0.00000 -0.00041 -0.00047 -0.00088 1.27678 D47 1.20808 0.00000 -0.00048 -0.00034 -0.00082 1.20727 D48 -3.01244 0.00000 -0.00048 -0.00043 -0.00091 -3.01335 D49 -0.86913 0.00000 -0.00038 -0.00042 -0.00081 -0.86993 D50 -0.85418 0.00000 -0.00047 -0.00033 -0.00080 -0.85498 D51 1.20848 0.00000 -0.00047 -0.00043 -0.00089 1.20759 D52 -2.93139 0.00000 -0.00037 -0.00042 -0.00079 -2.93218 D53 1.11620 0.00000 -0.00140 -0.00021 -0.00161 1.11460 D54 -2.04805 0.00000 -0.00156 -0.00009 -0.00165 -2.04970 D55 -3.11039 0.00000 -0.00144 -0.00026 -0.00171 -3.11209 D56 0.00854 0.00000 -0.00160 -0.00015 -0.00175 0.00680 D57 -1.06809 0.00000 -0.00158 -0.00024 -0.00182 -1.06991 D58 2.05084 0.00000 -0.00174 -0.00012 -0.00186 2.04898 D59 3.12167 0.00000 -0.00019 0.00014 -0.00005 3.12162 D60 -0.02006 0.00000 -0.00023 0.00018 -0.00005 -0.02011 D61 0.00159 0.00000 -0.00004 0.00003 -0.00001 0.00158 D62 -3.14014 0.00000 -0.00008 0.00007 -0.00001 -3.14015 D63 -3.11829 0.00000 0.00020 -0.00018 0.00001 -3.11828 D64 0.02198 0.00000 0.00022 -0.00016 0.00005 0.02204 D65 0.00132 0.00000 0.00005 -0.00007 -0.00002 0.00129 D66 -3.14159 0.00000 0.00007 -0.00005 0.00002 -3.14157 D67 -0.00307 0.00000 0.00001 0.00004 0.00005 -0.00302 D68 3.14027 0.00000 -0.00001 0.00003 0.00002 3.14029 D69 3.13866 0.00000 0.00005 0.00000 0.00004 3.13871 D70 -0.00119 0.00000 0.00003 -0.00001 0.00002 -0.00117 D71 0.00160 0.00000 0.00002 -0.00007 -0.00004 0.00156 D72 -3.13990 0.00000 -0.00001 -0.00002 -0.00003 -3.13993 D73 3.14145 0.00000 0.00005 -0.00007 -0.00002 3.14143 D74 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00006 D75 0.00125 0.00000 -0.00002 0.00003 0.00001 0.00126 D76 -3.14126 0.00000 -0.00004 0.00004 0.00000 -3.14126 D77 -3.14044 0.00000 0.00002 -0.00002 0.00000 -3.14044 D78 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00022 D79 -0.00275 0.00000 -0.00002 0.00004 0.00002 -0.00272 D80 3.14015 0.00000 -0.00004 0.00002 -0.00002 3.14013 D81 3.13976 0.00000 0.00001 0.00003 0.00003 3.13979 D82 -0.00053 0.00000 -0.00001 0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006270 0.001800 NO RMS Displacement 0.001992 0.001200 NO Predicted change in Energy=-1.805707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082941 0.214923 -0.047498 2 6 0 1.123621 -0.297116 0.625988 3 6 0 2.020832 0.280143 1.713594 4 1 0 2.725468 0.999630 1.264377 5 6 0 2.950547 -0.870248 2.203731 6 1 0 3.493775 -1.308250 1.356731 7 1 0 3.689695 -0.519109 2.929067 8 1 0 2.378192 -1.679770 2.673398 9 14 0 1.184200 1.036541 3.280622 10 6 0 0.003175 -0.249321 4.011653 11 1 0 -0.506427 0.137113 4.902099 12 1 0 -0.765290 -0.510884 3.275073 13 1 0 0.514878 -1.175848 4.295002 14 6 0 0.233578 2.660955 3.043787 15 1 0 0.010008 3.071339 4.036320 16 1 0 0.815588 3.417902 2.505092 17 1 0 -0.715906 2.526973 2.517990 18 6 0 2.571756 1.430761 4.516712 19 6 0 3.553319 2.391444 4.203527 20 6 0 4.570319 2.718490 5.101015 21 6 0 4.629791 2.090076 6.346808 22 6 0 3.669240 1.135981 6.683295 23 6 0 2.656465 0.812403 5.776939 24 1 0 1.920386 0.064335 6.062502 25 1 0 3.707985 0.642143 7.651278 26 1 0 5.419589 2.343079 7.049611 27 1 0 5.314698 3.463445 4.830371 28 1 0 3.528211 2.898183 3.239732 29 6 0 -0.381015 1.642079 -0.125509 30 1 0 -0.443766 1.957168 -1.175862 31 1 0 -1.387750 1.771631 0.295725 32 1 0 0.292942 2.330536 0.387780 33 1 0 -0.441047 -0.467357 -0.718329 34 1 0 1.294589 -1.362728 0.458837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341186 0.000000 3 C 2.619374 1.523517 0.000000 4 H 3.052823 2.157546 1.102710 0.000000 5 C 3.803787 2.481011 1.558205 2.104636 0.000000 6 H 3.990702 2.678434 2.195428 2.434161 1.097430 7 H 4.733647 3.455168 2.213883 2.451019 1.093503 8 H 4.032532 2.770843 2.211377 3.047150 1.097043 9 Si 3.600585 2.971429 1.930717 2.538132 2.813453 10 C 4.086391 3.566569 3.103603 4.064269 3.512995 11 H 4.985170 4.596818 4.071126 4.941873 4.499626 12 H 3.505106 3.260572 3.290352 4.302318 3.883859 13 H 4.580188 3.821571 3.324376 4.336370 3.224793 14 C 3.944845 3.922768 3.260668 3.483650 4.533984 15 H 4.984175 4.921075 4.150812 4.398792 5.247976 16 H 4.160716 4.174598 3.453203 3.321905 4.799697 17 H 3.544779 3.865101 3.631120 3.968296 5.008267 18 C 5.338958 4.496708 3.079757 3.284385 3.284509 19 C 5.903556 5.092207 3.606365 3.355754 3.873132 20 C 7.274035 6.403083 4.890811 4.591051 4.888451 21 C 8.067043 7.121776 5.616866 5.535939 5.361759 22 C 7.682022 6.724947 5.305434 5.502179 4.960641 23 C 6.395629 5.487526 4.147059 4.516972 3.960506 24 H 6.382083 5.506466 4.355418 4.954286 4.101803 25 H 8.520247 7.544259 6.183334 6.471912 5.704104 26 H 9.131145 8.166327 6.654346 6.521662 6.316976 27 H 7.856067 7.027360 5.540512 5.048843 5.591900 28 H 5.465862 4.777410 3.384586 2.854983 3.950704 29 C 1.502703 2.566935 3.317536 3.463345 4.778750 30 H 2.141505 3.284077 4.151580 4.112868 5.562130 31 H 2.168888 3.270439 3.981623 4.295675 5.425940 32 H 2.170112 2.766103 2.991237 2.908077 4.539334 33 H 1.090910 2.069869 3.540319 4.013725 4.494849 34 H 2.052669 1.092108 2.191089 2.876985 2.455482 6 7 8 9 10 6 H 0.000000 7 H 1.770132 0.000000 8 H 1.765266 1.769898 0.000000 9 Si 3.812288 2.970041 3.028644 0.000000 10 C 4.511567 3.851650 3.078607 1.892794 0.000000 11 H 5.537177 4.683047 4.072985 2.509259 1.096321 12 H 4.738720 4.468409 3.407314 2.488989 1.096131 13 H 4.186263 3.518032 2.521007 2.524208 1.095710 14 C 5.406444 4.697948 4.855765 1.896970 3.075639 15 H 6.204646 5.259032 5.480774 2.467835 3.320758 16 H 5.552291 4.892882 5.334446 2.531442 4.047006 17 H 5.811959 5.371864 5.224393 2.532469 3.233560 18 C 4.282264 2.751799 3.620867 1.899641 3.110525 19 C 4.668568 3.180278 4.505219 2.881014 4.428767 20 C 5.602968 3.996862 5.481189 4.196258 5.554585 21 C 6.143291 4.401430 5.724978 4.731123 5.686062 22 C 5.863219 4.102922 5.067004 4.214676 4.743076 23 C 4.973580 3.309209 3.990029 2.906785 3.359083 24 H 5.148187 3.645447 3.838947 3.037435 2.824900 25 H 6.593273 4.862933 5.651452 5.062378 5.269459 26 H 7.032059 5.306933 6.677173 5.818147 6.729582 27 H 6.176651 4.702801 6.303036 5.035137 6.532015 28 H 4.608792 3.435182 4.754044 2.993621 4.788374 29 C 5.090725 5.529182 5.146046 3.797145 4.565206 30 H 5.707996 6.329920 6.000631 4.833019 5.654968 31 H 5.868619 6.161365 5.634520 4.008104 4.452756 32 H 4.942162 5.110435 5.065064 3.292005 4.457811 33 H 4.527229 5.510826 4.574043 4.571078 4.755797 34 H 2.376047 3.542635 2.485758 3.705557 3.940803 11 12 13 14 15 11 H 0.000000 12 H 1.770345 0.000000 13 H 1.770734 1.766709 0.000000 14 C 3.220359 3.333435 4.045458 0.000000 15 H 3.102574 3.743381 4.284905 1.097051 0.000000 16 H 4.272815 4.304346 4.939306 1.096310 1.764574 17 H 3.382202 3.131164 4.287597 1.093588 1.768789 18 C 3.361140 4.055554 3.327809 3.024890 3.079744 19 C 4.695908 5.285443 4.686797 3.526800 3.611823 20 C 5.698810 6.498587 5.679976 4.800294 4.696223 21 C 5.681723 6.731080 5.639918 5.528339 5.257720 22 C 4.648290 5.830368 4.582412 5.232145 4.913457 23 C 3.350410 4.440588 3.276534 4.093610 3.890537 24 H 2.690958 3.913245 2.576347 4.324396 4.098418 25 H 5.057105 6.363240 4.976506 6.113598 5.713488 26 H 6.678006 7.787488 6.635278 6.560669 6.234890 27 H 6.704860 7.428358 6.696861 5.445518 5.378104 28 H 5.163843 5.482438 5.176051 3.308969 3.611410 29 C 5.249524 4.043127 5.318295 3.385302 4.417749 30 H 6.344930 5.099557 6.376923 4.331229 5.349217 31 H 4.966595 3.804451 5.319948 3.312317 4.199407 32 H 5.082241 4.186882 5.254557 2.677139 3.733722 33 H 5.653218 4.006781 5.152596 4.939127 5.944116 34 H 5.023521 3.591647 3.919061 4.898749 5.840333 16 17 18 19 20 16 H 0.000000 17 H 1.771834 0.000000 18 C 3.328583 4.000661 0.000000 19 C 3.381341 4.591915 1.408710 0.000000 20 C 4.618007 5.886669 2.448247 1.395253 0.000000 21 C 5.574051 6.589932 2.831864 2.417285 1.396582 22 C 5.550483 6.205976 2.446518 2.781883 2.412444 23 C 4.569730 4.993334 1.406313 2.402778 2.784399 24 H 5.012200 5.057489 2.163532 3.396719 3.871840 25 H 6.523344 7.033779 3.426141 3.869233 3.399806 26 H 6.557798 7.629791 3.918936 3.403748 2.158523 27 H 5.064681 6.526276 3.428400 2.155128 1.087340 28 H 2.857993 4.321023 2.167674 1.089181 2.140713 29 C 3.391971 2.807717 5.505790 5.897549 7.279487 30 H 4.155615 3.747436 6.463425 6.715885 8.069686 31 H 3.527918 2.441388 5.797465 6.330027 7.712712 32 H 2.436910 2.365196 4.801110 5.019331 6.376601 33 H 5.202385 4.417614 6.331310 6.953587 8.314336 34 H 5.222167 4.838592 5.089311 5.763538 6.995468 21 22 23 24 25 21 C 0.000000 22 C 1.395054 0.000000 23 C 2.418928 1.397103 0.000000 24 H 3.394898 2.142966 1.087642 0.000000 25 H 2.155893 1.087368 2.155883 2.460403 0.000000 26 H 1.087072 2.157543 3.405513 4.290860 2.486921 27 H 2.157504 3.399698 3.871721 4.959179 4.301022 28 H 3.394177 3.870835 3.398211 4.310896 4.958202 29 C 8.197546 7.938546 6.689809 6.788020 8.842976 30 H 9.074646 8.908283 7.698270 7.846397 9.843004 31 H 8.539778 8.171796 6.878917 6.863989 9.019225 32 H 7.374014 7.242917 6.077335 6.323505 8.201926 33 H 9.064768 8.616797 7.308959 7.199913 9.407220 34 H 7.596949 7.115223 5.904923 5.816287 7.846986 26 27 28 29 30 26 H 0.000000 27 H 2.488222 0.000000 28 H 4.289595 2.457884 0.000000 29 C 9.253149 7.766549 5.308926 0.000000 30 H 10.108722 8.455981 6.013284 1.098389 0.000000 31 H 9.606320 8.267289 5.839774 1.098971 1.758151 32 H 8.406108 6.799863 4.350036 1.091631 1.768366 33 H 10.128500 8.908866 6.538205 2.191976 2.467320 34 H 8.613184 7.652682 5.556781 3.489696 4.088500 31 32 33 34 31 H 0.000000 32 H 1.773577 0.000000 33 H 2.633936 3.096841 0.000000 34 H 4.128651 3.827342 2.280316 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1575245 0.3337017 0.3276198 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0870433109 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000124 -0.000104 0.000079 Rot= 1.000000 0.000003 -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) = -796.929843902 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 0.005401918 0.003021779 -0.006058846 2 6 -0.009901155 -0.003313283 0.009930481 3 6 0.009945915 -0.005797739 -0.005127529 4 1 -0.005444869 0.006117830 0.001247283 5 6 0.000000624 0.000002854 -0.000006045 6 1 0.000003442 0.000007099 -0.000006407 7 1 0.000002750 0.000004069 -0.000004249 8 1 0.000003682 0.000002361 -0.000007665 9 14 0.000000420 -0.000005209 0.000004205 10 6 0.000005338 -0.000005169 -0.000003395 11 1 0.000001802 -0.000007861 -0.000002160 12 1 0.000002241 -0.000004693 -0.000001279 13 1 0.000003297 -0.000004819 -0.000005056 14 6 -0.000000993 0.000001150 0.000002351 15 1 -0.000004646 -0.000004892 0.000005229 16 1 -0.000004530 -0.000000578 0.000006436 17 1 -0.000005296 -0.000000514 0.000006647 18 6 0.000000870 -0.000004277 0.000001196 19 6 -0.000001791 0.000000259 0.000004154 20 6 -0.000001590 -0.000000891 0.000002176 21 6 -0.000000552 -0.000003082 0.000001386 22 6 -0.000000372 -0.000007028 -0.000000559 23 6 0.000003148 -0.000007120 -0.000000368 24 1 0.000002599 -0.000008155 -0.000001293 25 1 0.000003078 -0.000008452 -0.000001832 26 1 -0.000000128 -0.000004814 0.000001874 27 1 -0.000002765 0.000000835 0.000005511 28 1 -0.000002555 0.000001454 0.000003431 29 6 -0.000005040 0.000003402 0.000004587 30 1 -0.000003212 0.000007301 0.000003013 31 1 -0.000000673 0.000001658 0.000002441 32 1 -0.000003742 0.000004191 0.000003564 33 1 0.000000957 0.000006546 -0.000003845 34 1 0.000001828 0.000005789 -0.000005439 ------------------------------------------------------------------- Cartesian Forces: Max 0.009945915 RMS 0.002236298 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 0.006362783 RMS 0.000766934 Search for a local minimum. Step number 31 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 12 16 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.09D-08 DEPred=-1.81D-08 R= 6.03D-01 Trust test= 6.03D-01 RLast= 7.42D-03 DXMaxT set to 1.04D-01 ITU= 0 0 1 -1 0 -1 -1 1 -1 1 1 -1 0 0 1 1 0 1 -1 1 ITU= 1 -1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00085 0.00113 0.00228 0.00257 Eigenvalues --- 0.00374 0.00968 0.01258 0.01769 0.02000 Eigenvalues --- 0.02057 0.02138 0.02171 0.02280 0.02386 Eigenvalues --- 0.02400 0.02513 0.02677 0.02877 0.03053 Eigenvalues --- 0.03259 0.03691 0.03924 0.04276 0.04623 Eigenvalues --- 0.04857 0.05216 0.05252 0.05390 0.05517 Eigenvalues --- 0.06585 0.06913 0.08406 0.09186 0.11342 Eigenvalues --- 0.12153 0.12521 0.13016 0.13293 0.13439 Eigenvalues --- 0.13620 0.14052 0.14344 0.14430 0.14737 Eigenvalues --- 0.15036 0.15484 0.15818 0.15942 0.16005 Eigenvalues --- 0.16035 0.16102 0.16300 0.16829 0.16910 Eigenvalues --- 0.17260 0.18626 0.19641 0.19839 0.19995 Eigenvalues --- 0.21573 0.21875 0.22081 0.23351 0.27448 Eigenvalues --- 0.30793 0.32659 0.33466 0.33599 0.33790 Eigenvalues --- 0.33895 0.33980 0.34086 0.34124 0.34217 Eigenvalues --- 0.34331 0.34408 0.34523 0.34688 0.34735 Eigenvalues --- 0.34881 0.35015 0.35128 0.35132 0.35158 Eigenvalues --- 0.35201 0.35295 0.35453 0.40662 0.41499 Eigenvalues --- 0.41877 0.45530 0.45793 0.46713 0.59814 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 31 30 29 28 27 RFO step: Lambda=-3.27194945D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80230 0.28341 -0.08469 0.00073 -0.00175 Iteration 1 RMS(Cart)= 0.00027017 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 0.00000 0.00000 0.00000 0.00000 2.53448 R2 2.83970 0.00000 -0.00001 0.00000 -0.00001 2.83969 R3 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R4 2.87903 0.00000 0.00001 -0.00001 0.00000 2.87903 R5 2.06378 0.00000 0.00000 0.00000 0.00000 2.06379 R6 2.08382 0.00000 0.00000 0.00000 0.00000 2.08382 R7 2.94458 0.00000 0.00000 0.00000 0.00001 2.94459 R8 3.64853 0.00000 -0.00001 0.00001 0.00000 3.64853 R9 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R10 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R11 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R12 3.57686 0.00000 -0.00001 0.00000 -0.00001 3.57685 R13 3.58475 0.00001 0.00002 0.00002 0.00003 3.58478 R14 3.58980 0.00000 0.00001 0.00000 0.00001 3.58981 R15 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R16 2.07139 0.00000 0.00000 0.00000 0.00000 2.07138 R17 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 R18 2.07313 0.00000 0.00000 0.00000 0.00000 2.07312 R19 2.07173 0.00000 0.00000 0.00000 0.00000 2.07172 R20 2.06658 0.00000 0.00001 0.00000 0.00001 2.06659 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65755 0.00000 0.00000 0.00000 0.00000 2.65755 R23 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 R24 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 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 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R30 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R31 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R32 2.07565 0.00000 0.00000 0.00000 0.00000 2.07566 R33 2.07675 0.00000 0.00000 0.00000 -0.00001 2.07675 R34 2.06288 0.00000 -0.00001 0.00001 0.00000 2.06288 A1 2.25007 0.00000 0.00002 0.00001 0.00003 2.25010 A2 2.02942 0.00000 0.00000 -0.00001 -0.00001 2.02941 A3 1.99738 0.00000 -0.00002 0.00000 -0.00001 1.99736 A4 2.30606 0.00012 0.00003 0.00002 0.00005 2.30610 A5 2.00109 0.00033 -0.00001 -0.00001 -0.00002 2.00106 A6 1.96793 -0.00010 -0.00002 0.00000 -0.00002 1.96791 A7 1.90998 0.00012 0.00000 0.00000 -0.00001 1.90997 A8 1.87150 0.00088 -0.00001 -0.00001 -0.00002 1.87149 A9 2.06310 -0.00060 0.00001 0.00004 0.00005 2.06315 A10 1.80142 0.00222 0.00000 0.00001 0.00001 1.80143 A11 1.93041 -0.00185 0.00001 -0.00003 -0.00002 1.93040 A12 1.86762 -0.00024 -0.00001 -0.00001 -0.00003 1.86759 A13 1.92541 0.00000 0.00000 0.00000 0.00001 1.92542 A14 1.95507 0.00000 0.00000 0.00000 0.00000 1.95507 A15 1.94783 0.00000 -0.00001 0.00000 -0.00001 1.94781 A16 1.88128 0.00000 0.00000 -0.00001 0.00000 1.88127 A17 1.86938 0.00000 0.00000 0.00000 0.00000 1.86938 A18 1.88140 0.00000 0.00001 0.00000 0.00001 1.88141 A19 1.89410 0.00000 0.00002 0.00000 0.00002 1.89412 A20 2.03902 0.00000 0.00001 -0.00003 -0.00002 2.03900 A21 1.86807 0.00000 -0.00003 -0.00001 -0.00003 1.86803 A22 1.89365 0.00000 -0.00002 0.00002 0.00000 1.89365 A23 1.92349 0.00000 0.00001 -0.00001 0.00000 1.92349 A24 1.84374 0.00000 0.00001 0.00003 0.00004 1.84378 A25 1.94364 0.00000 -0.00001 0.00000 -0.00002 1.94363 A26 1.91773 0.00000 0.00002 0.00000 0.00002 1.91775 A27 1.96377 0.00000 -0.00001 0.00001 0.00000 1.96377 A28 1.87971 0.00000 -0.00001 -0.00001 -0.00002 1.87969 A29 1.88084 0.00000 0.00000 0.00000 0.00000 1.88084 A30 1.87486 0.00000 0.00002 -0.00001 0.00001 1.87487 A31 1.88547 0.00000 0.00000 0.00002 0.00002 1.88548 A32 1.96769 0.00000 0.00001 -0.00001 0.00000 1.96769 A33 1.97165 0.00000 0.00001 0.00000 0.00000 1.97166 A34 1.86969 0.00000 0.00000 0.00000 0.00000 1.86969 A35 1.87957 0.00000 -0.00002 -0.00001 -0.00003 1.87954 A36 1.88522 0.00000 0.00001 -0.00001 0.00000 1.88522 A37 2.10112 0.00000 -0.00002 -0.00001 -0.00002 2.10109 A38 2.13631 0.00000 0.00002 0.00001 0.00003 2.13634 A39 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 A40 2.12319 0.00000 0.00000 0.00000 0.00001 2.12320 A41 2.09202 0.00000 0.00000 -0.00001 0.00000 2.09202 A42 2.06797 0.00000 -0.00001 0.00000 0.00000 2.06797 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09380 0.00000 0.00000 0.00001 0.00001 2.09380 A45 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A46 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A47 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A48 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A49 2.09561 0.00000 0.00000 0.00000 0.00000 2.09562 A50 2.09531 0.00000 0.00000 -0.00001 -0.00001 2.09530 A51 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A52 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09086 0.00000 0.00001 0.00000 0.00001 2.09087 A54 2.07095 0.00000 -0.00001 0.00000 -0.00001 2.07095 A55 1.91742 0.00000 -0.00001 0.00001 -0.00001 1.91741 A56 1.95508 0.00000 -0.00001 0.00000 -0.00001 1.95507 A57 1.96485 0.00000 0.00001 0.00000 0.00001 1.96486 A58 1.85499 0.00000 -0.00001 0.00001 0.00000 1.85499 A59 1.87968 0.00000 0.00000 0.00000 0.00000 1.87968 A60 1.88703 0.00000 0.00002 -0.00001 0.00001 1.88705 D1 0.22593 -0.00162 -0.00006 -0.00004 -0.00010 0.22584 D2 -3.06468 0.00162 -0.00006 0.00001 -0.00004 -3.06472 D3 -3.04409 -0.00162 -0.00002 -0.00004 -0.00006 -3.04415 D4 -0.05152 0.00162 -0.00002 0.00002 0.00000 -0.05152 D5 2.18317 0.00000 -0.00006 0.00009 0.00003 2.18319 D6 -2.04261 0.00000 -0.00009 0.00010 0.00001 -2.04260 D7 0.08850 0.00000 -0.00006 0.00009 0.00002 0.08852 D8 -0.83194 0.00000 -0.00010 0.00009 -0.00001 -0.83195 D9 1.22547 0.00000 -0.00013 0.00010 -0.00003 1.22544 D10 -2.92661 0.00000 -0.00010 0.00008 -0.00002 -2.92663 D11 -1.30899 0.00636 0.00000 0.00000 0.00000 -1.30899 D12 3.03170 0.00329 0.00000 0.00000 0.00000 3.03170 D13 0.92128 0.00331 0.00002 0.00000 0.00001 0.92129 D14 1.97945 0.00314 0.00000 -0.00005 -0.00005 1.97940 D15 0.03696 0.00007 0.00000 -0.00006 -0.00006 0.03690 D16 -2.07347 0.00009 0.00002 -0.00006 -0.00004 -2.07351 D17 0.96022 0.00061 0.00009 -0.00002 0.00007 0.96029 D18 3.05594 0.00061 0.00010 -0.00002 0.00007 3.05601 D19 -1.11579 0.00061 0.00010 -0.00002 0.00007 -1.11572 D20 -1.05577 -0.00089 0.00010 -0.00002 0.00008 -1.05569 D21 1.03994 -0.00089 0.00010 -0.00002 0.00008 1.04003 D22 -3.13179 -0.00089 0.00010 -0.00002 0.00008 -3.13171 D23 -3.09315 0.00028 0.00009 0.00002 0.00010 -3.09304 D24 -0.99743 0.00028 0.00010 0.00001 0.00011 -0.99732 D25 1.11402 0.00028 0.00009 0.00001 0.00010 1.11413 D26 0.93036 0.00090 0.00014 0.00003 0.00016 0.93052 D27 -1.21613 0.00090 0.00014 0.00001 0.00016 -1.21597 D28 3.00598 0.00090 0.00014 0.00001 0.00015 3.00613 D29 -3.13226 -0.00124 0.00015 0.00003 0.00018 -3.13208 D30 1.00444 -0.00124 0.00015 0.00002 0.00017 1.00461 D31 -1.05664 -0.00124 0.00015 0.00001 0.00016 -1.05647 D32 -1.18206 0.00034 0.00015 0.00002 0.00017 -1.18189 D33 2.95463 0.00034 0.00016 0.00001 0.00017 2.95480 D34 0.89356 0.00034 0.00015 0.00000 0.00016 0.89372 D35 -3.13197 0.00000 0.00019 0.00001 0.00020 -3.13176 D36 -1.05073 0.00000 0.00018 0.00000 0.00018 -1.05055 D37 1.03734 0.00000 0.00021 0.00000 0.00021 1.03755 D38 -0.90007 0.00000 0.00020 -0.00001 0.00020 -0.89987 D39 1.18116 0.00000 0.00019 -0.00002 0.00018 1.18134 D40 -3.01395 0.00000 0.00022 -0.00002 0.00020 -3.01375 D41 1.11085 0.00000 0.00021 0.00003 0.00024 1.11109 D42 -3.09110 0.00000 0.00020 0.00002 0.00022 -3.09089 D43 -1.00303 0.00000 0.00023 0.00002 0.00025 -1.00279 D44 -2.92920 0.00000 -0.00003 0.00010 0.00007 -2.92914 D45 -0.86663 0.00000 -0.00003 0.00011 0.00008 -0.86655 D46 1.27678 0.00000 -0.00001 0.00010 0.00009 1.27687 D47 1.20727 0.00000 -0.00005 0.00010 0.00005 1.20732 D48 -3.01335 0.00000 -0.00004 0.00011 0.00007 -3.01328 D49 -0.86993 0.00000 -0.00002 0.00009 0.00007 -0.86986 D50 -0.85498 0.00000 -0.00005 0.00009 0.00004 -0.85494 D51 1.20759 0.00000 -0.00005 0.00010 0.00006 1.20765 D52 -2.93218 0.00000 -0.00003 0.00009 0.00006 -2.93212 D53 1.11460 0.00000 -0.00036 0.00003 -0.00032 1.11427 D54 -2.04970 0.00000 -0.00042 0.00006 -0.00036 -2.05005 D55 -3.11209 0.00000 -0.00035 0.00003 -0.00032 -3.11242 D56 0.00680 0.00000 -0.00041 0.00006 -0.00036 0.00644 D57 -1.06991 0.00000 -0.00036 0.00006 -0.00030 -1.07022 D58 2.04898 0.00000 -0.00043 0.00009 -0.00034 2.04864 D59 3.12162 0.00000 -0.00007 0.00003 -0.00005 3.12158 D60 -0.02011 0.00000 -0.00010 0.00002 -0.00007 -0.02018 D61 0.00158 0.00000 -0.00001 0.00000 -0.00001 0.00156 D62 -3.14015 0.00000 -0.00004 0.00000 -0.00004 -3.14019 D63 -3.11828 0.00000 0.00008 -0.00003 0.00006 -3.11822 D64 0.02204 0.00000 0.00008 -0.00003 0.00004 0.02208 D65 0.00129 0.00000 0.00002 0.00000 0.00002 0.00132 D66 -3.14157 0.00000 0.00002 -0.00001 0.00001 -3.14156 D67 -0.00302 0.00000 -0.00001 0.00000 -0.00001 -0.00303 D68 3.14029 0.00000 -0.00001 0.00000 -0.00001 3.14028 D69 3.13871 0.00000 0.00002 0.00000 0.00002 3.13873 D70 -0.00117 0.00000 0.00001 0.00001 0.00002 -0.00115 D71 0.00156 0.00000 0.00002 0.00000 0.00002 0.00157 D72 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D73 3.14143 0.00000 0.00002 0.00000 0.00002 3.14145 D74 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00005 D75 0.00126 0.00000 -0.00001 0.00000 -0.00001 0.00125 D76 -3.14126 0.00000 -0.00001 0.00000 -0.00001 -3.14127 D77 -3.14044 0.00000 0.00000 0.00000 0.00001 -3.14044 D78 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D79 -0.00272 0.00000 -0.00001 0.00000 -0.00001 -0.00274 D80 3.14013 0.00000 -0.00001 0.00000 0.00000 3.14013 D81 3.13979 0.00000 -0.00001 0.00000 -0.00001 3.13978 D82 -0.00054 0.00000 0.00000 0.00001 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.506864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5027 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5235 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1027 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9307 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8928 -DE/DX = 0.0 ! ! R13 R(9,14) 1.897 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8996 -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) 1.0957 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0963 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0936 -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) 1.3953 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0892 -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) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.9193 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.2774 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.4412 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.1273 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 114.6538 -DE/DX = 0.0003 ! ! A6 A(3,2,34) 112.754 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.4338 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 107.2292 -DE/DX = 0.0009 ! ! A9 A(2,3,9) 118.2069 -DE/DX = -0.0006 ! ! A10 A(4,3,5) 103.2136 -DE/DX = 0.0022 ! ! A11 A(4,3,9) 110.6046 -DE/DX = -0.0019 ! ! A12 A(5,3,9) 107.0067 -DE/DX = -0.0002 ! ! A13 A(3,5,6) 110.3181 -DE/DX = 0.0 ! ! A14 A(3,5,7) 112.0171 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6023 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7892 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1075 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7962 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.5237 -DE/DX = 0.0 ! ! A20 A(3,9,14) 116.8272 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.0323 -DE/DX = 0.0 ! ! A22 A(10,9,14) 108.4982 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2079 -DE/DX = 0.0 ! ! A24 A(14,9,18) 105.6387 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3626 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8778 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5156 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6995 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7641 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4215 -DE/DX = 0.0 ! ! A31 A(9,14,15) 108.0293 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.7403 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.9674 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1254 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6912 -DE/DX = 0.0 ! ! A36 A(16,14,17) 108.015 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3851 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.4017 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.201 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.65 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8641 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4859 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9577 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9657 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0766 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5758 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1934 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2308 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0697 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0522 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8781 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5456 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7975 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6569 -DE/DX = 0.0 ! ! A55 A(1,29,30) 109.8601 -DE/DX = 0.0 ! ! A56 A(1,29,31) 112.0178 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5776 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.2831 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.6977 -DE/DX = 0.0 ! ! A60 A(31,29,32) 108.1191 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 12.945 -DE/DX = -0.0016 ! ! D2 D(29,1,2,34) -175.5932 -DE/DX = 0.0016 ! ! D3 D(33,1,2,3) -174.4135 -DE/DX = -0.0016 ! ! D4 D(33,1,2,34) -2.9518 -DE/DX = 0.0016 ! ! D5 D(2,1,29,30) 125.0862 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -117.0329 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 5.0705 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -47.6668 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 70.2141 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -167.6825 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -74.9998 -DE/DX = 0.0064 ! ! D12 D(1,2,3,5) 173.7038 -DE/DX = 0.0033 ! ! D13 D(1,2,3,9) 52.7852 -DE/DX = 0.0033 ! ! D14 D(34,2,3,4) 113.4141 -DE/DX = 0.0031 ! ! D15 D(34,2,3,5) 2.1177 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -118.8009 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 55.0167 -DE/DX = 0.0006 ! ! D18 D(2,3,5,7) 175.0923 -DE/DX = 0.0006 ! ! D19 D(2,3,5,8) -63.9302 -DE/DX = 0.0006 ! ! D20 D(4,3,5,6) -60.4913 -DE/DX = -0.0009 ! ! D21 D(4,3,5,7) 59.5844 -DE/DX = -0.0009 ! ! D22 D(4,3,5,8) -179.4381 -DE/DX = -0.0009 ! ! D23 D(9,3,5,6) -177.2242 -DE/DX = 0.0003 ! ! D24 D(9,3,5,7) -57.1486 -DE/DX = 0.0003 ! ! D25 D(9,3,5,8) 63.8289 -DE/DX = 0.0003 ! ! D26 D(2,3,9,10) 53.3055 -DE/DX = 0.0009 ! ! D27 D(2,3,9,14) -69.6792 -DE/DX = 0.0009 ! ! D28 D(2,3,9,18) 172.2299 -DE/DX = 0.0009 ! ! D29 D(4,3,9,10) -179.4653 -DE/DX = -0.0012 ! ! D30 D(4,3,9,14) 57.55 -DE/DX = -0.0012 ! ! D31 D(4,3,9,18) -60.5408 -DE/DX = -0.0012 ! ! D32 D(5,3,9,10) -67.7273 -DE/DX = 0.0003 ! ! D33 D(5,3,9,14) 169.288 -DE/DX = 0.0003 ! ! D34 D(5,3,9,18) 51.1972 -DE/DX = 0.0003 ! ! D35 D(3,9,10,11) -179.4484 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.2026 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.435 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -51.5701 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 67.6757 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -172.6866 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.6469 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.1072 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.4696 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -167.8309 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -49.6543 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 73.1543 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 69.1712 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -172.6522 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -49.8436 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -48.9867 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 69.1899 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -168.0015 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.8616 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.4391 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -178.3099 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.3894 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.3015 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 117.3978 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 178.8557 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -1.1522 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0904 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9174 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -178.6643 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 1.2626 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0741 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9989 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1731 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9254 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8347 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0669 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0892 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9046 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9906 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0032 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.072 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9809 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9342 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0129 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.156 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9163 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8969 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01128002 RMS(Int)= 0.00513271 Iteration 2 RMS(Cart)= 0.00012446 RMS(Int)= 0.00513255 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00513255 Iteration 1 RMS(Cart)= 0.00680293 RMS(Int)= 0.00312449 Iteration 2 RMS(Cart)= 0.00411799 RMS(Int)= 0.00347663 Iteration 3 RMS(Cart)= 0.00249802 RMS(Int)= 0.00397230 Iteration 4 RMS(Cart)= 0.00151730 RMS(Int)= 0.00434400 Iteration 5 RMS(Cart)= 0.00092234 RMS(Int)= 0.00458961 Iteration 6 RMS(Cart)= 0.00056095 RMS(Int)= 0.00474508 Iteration 7 RMS(Cart)= 0.00034126 RMS(Int)= 0.00484170 Iteration 8 RMS(Cart)= 0.00020764 RMS(Int)= 0.00490119 Iteration 9 RMS(Cart)= 0.00012636 RMS(Int)= 0.00493765 Iteration 10 RMS(Cart)= 0.00007690 RMS(Int)= 0.00495993 Iteration 11 RMS(Cart)= 0.00004680 RMS(Int)= 0.00497352 Iteration 12 RMS(Cart)= 0.00002848 RMS(Int)= 0.00498180 Iteration 13 RMS(Cart)= 0.00001734 RMS(Int)= 0.00498685 Iteration 14 RMS(Cart)= 0.00001055 RMS(Int)= 0.00498992 Iteration 15 RMS(Cart)= 0.00000642 RMS(Int)= 0.00499179 Iteration 16 RMS(Cart)= 0.00000391 RMS(Int)= 0.00499293 Iteration 17 RMS(Cart)= 0.00000238 RMS(Int)= 0.00499362 Iteration 18 RMS(Cart)= 0.00000145 RMS(Int)= 0.00499405 Iteration 19 RMS(Cart)= 0.00000088 RMS(Int)= 0.00499430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083220 0.233893 -0.056006 2 6 0 1.097545 -0.301205 0.639515 3 6 0 2.008675 0.266105 1.720779 4 1 0 2.686764 1.013549 1.276225 5 6 0 2.941709 -0.881252 2.211731 6 1 0 3.486924 -1.317650 1.365179 7 1 0 3.679229 -0.527658 2.937533 8 1 0 2.371595 -1.692518 2.681113 9 14 0 1.176736 1.021136 3.290962 10 6 0 0.007954 -0.270134 4.032069 11 1 0 -0.498850 0.115422 4.924491 12 1 0 -0.763158 -0.538307 3.300648 13 1 0 0.527017 -1.192759 4.314770 14 6 0 0.214798 2.639158 3.055909 15 1 0 -0.005347 3.050613 4.048764 16 1 0 0.788937 3.398314 2.511897 17 1 0 -0.736994 2.498106 2.536151 18 6 0 2.569211 1.426744 4.517817 19 6 0 3.543227 2.392358 4.196321 20 6 0 4.563539 2.727794 5.086933 21 6 0 4.634040 2.103075 6.334012 22 6 0 3.681143 1.144226 6.678666 23 6 0 2.664989 0.812250 5.779149 24 1 0 1.935043 0.060610 6.071027 25 1 0 3.728502 0.653211 7.647705 26 1 0 5.426449 2.362607 7.031481 27 1 0 5.301908 3.476395 4.809940 28 1 0 3.509474 2.896345 3.231343 29 6 0 -0.339684 1.672654 -0.153039 30 1 0 -0.375500 1.980857 -1.206728 31 1 0 -1.349643 1.833268 0.249494 32 1 0 0.344096 2.346447 0.366704 33 1 0 -0.447788 -0.439118 -0.730682 34 1 0 1.258823 -1.367894 0.469589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341244 0.000000 3 C 2.620187 1.523526 0.000000 4 H 3.026738 2.158610 1.102772 0.000000 5 C 3.815383 2.491839 1.558209 2.128484 0.000000 6 H 4.001532 2.696087 2.195439 2.466305 1.097430 7 H 4.740518 3.463706 2.213888 2.473914 1.093504 8 H 4.054571 2.779763 2.211370 3.065264 1.097042 9 Si 3.608009 2.963955 1.930718 2.517819 2.810507 10 C 4.119717 3.563369 3.103627 4.051981 3.506283 11 H 5.015794 4.591631 4.071137 4.925913 4.493314 12 H 3.546797 3.255773 3.290307 4.290514 3.876776 13 H 4.619088 3.824640 3.324513 4.331866 3.217226 14 C 3.935304 3.906908 3.260666 3.452607 4.532324 15 H 4.979045 4.906529 4.150817 4.368531 5.245893 16 H 4.135907 4.157824 3.453168 3.288729 4.799919 17 H 3.538176 3.846934 3.631165 3.938711 5.005813 18 C 5.340684 4.493644 3.079725 3.269934 3.283845 19 C 5.891766 5.087978 3.606122 3.340899 3.875171 20 C 7.262412 6.400584 4.890628 4.580657 4.891046 21 C 8.064499 7.121423 5.616843 5.528125 5.363152 22 C 7.689575 6.725741 5.305553 5.494746 4.960124 23 C 6.406954 5.487486 4.147215 4.507474 3.958661 24 H 6.403110 5.507598 4.355722 4.946040 4.098128 25 H 8.532941 7.546362 6.183536 6.466129 5.702932 26 H 9.127650 8.166550 6.654327 6.515275 6.318746 27 H 7.837471 7.024199 5.540240 5.039021 5.595562 28 H 5.443761 4.770672 3.384135 2.836241 3.953759 29 C 1.502763 2.567078 3.317283 3.411246 4.783525 30 H 2.141604 3.284248 4.146681 4.059335 5.557105 31 H 2.168969 3.270600 3.987353 4.244844 5.443776 32 H 2.170167 2.766256 2.988672 2.844633 4.535390 33 H 1.090917 2.069906 3.541357 3.995414 4.510207 34 H 2.055240 1.092113 2.190367 2.891531 2.470625 6 7 8 9 10 6 H 0.000000 7 H 1.770131 0.000000 8 H 1.765267 1.769902 0.000000 9 Si 3.809925 2.964143 3.027131 0.000000 10 C 4.506976 3.839608 3.071655 1.892794 0.000000 11 H 5.532522 4.670963 4.067044 2.509247 1.096321 12 H 4.734619 4.457215 3.397455 2.489005 1.096132 13 H 4.180519 3.503652 2.514172 2.524212 1.095712 14 C 5.405710 4.695212 4.853417 1.896990 3.075654 15 H 6.203169 5.254993 5.478833 2.467865 3.320815 16 H 5.552875 4.893691 5.333856 2.531464 4.047019 17 H 5.811424 5.368368 5.219739 2.532498 3.233554 18 C 4.279372 2.747567 3.625235 1.899652 3.110528 19 C 4.667194 3.182694 4.511628 2.881008 4.428770 20 C 5.601444 3.999987 5.489239 4.196263 5.554608 21 C 6.140565 4.400965 5.733137 4.731141 5.686101 22 C 5.859326 4.097716 5.073703 4.214705 4.743122 23 C 4.969425 3.301336 3.994718 2.906820 3.359119 24 H 5.143243 3.634148 3.841296 3.037499 2.824963 25 H 6.588838 4.856192 5.657798 5.062419 5.269523 26 H 7.029440 5.307243 6.685946 5.818168 6.729628 27 H 6.176035 4.708655 6.311600 5.035139 6.532037 28 H 4.608778 3.440776 4.759746 2.993598 4.788361 29 C 5.088205 5.526723 5.167963 3.819051 4.627138 30 H 5.693257 6.317307 6.012947 4.853836 5.714804 31 H 5.879236 6.171635 5.673760 4.036420 4.535994 32 H 4.929495 5.098308 5.077448 3.316779 4.516014 33 H 4.543832 5.522309 4.600030 4.576575 4.787489 34 H 2.401883 3.557402 2.496895 3.697884 3.932050 11 12 13 14 15 11 H 0.000000 12 H 1.770335 0.000000 13 H 1.770735 1.766721 0.000000 14 C 3.220269 3.333553 4.045466 0.000000 15 H 3.102545 3.743567 4.284900 1.097051 0.000000 16 H 4.272749 4.304429 4.939322 1.096313 1.764580 17 H 3.382021 3.131285 4.287621 1.093596 1.768776 18 C 3.361242 4.055565 3.327699 3.024960 3.079823 19 C 4.696068 5.285450 4.686642 3.527023 3.612125 20 C 5.699005 6.498610 5.679831 4.800465 4.696459 21 C 5.681908 6.731118 5.639814 5.528386 5.257766 22 C 4.648431 5.830414 4.582358 5.232087 4.913339 23 C 3.350505 4.440626 3.276490 4.093539 3.890397 24 H 2.690983 3.913310 2.576414 4.324245 4.098143 25 H 5.057234 6.363303 4.976501 6.113485 5.713278 26 H 6.678205 7.787532 6.635177 6.560714 6.234931 27 H 6.705076 7.428379 6.696698 5.445758 5.378441 28 H 5.164005 5.482428 5.175870 3.309353 3.611917 29 C 5.313343 4.122576 5.378018 3.396899 4.434602 30 H 6.409907 5.178117 6.432209 4.353376 5.376019 31 H 5.052765 3.908692 5.404180 3.312536 4.209930 32 H 5.144069 4.260967 5.305343 2.708176 3.765039 33 H 5.682526 4.044863 5.193727 4.924740 5.934397 34 H 5.013561 3.576523 3.918116 4.882161 5.825102 16 17 18 19 20 16 H 0.000000 17 H 1.771843 0.000000 18 C 3.328690 4.000726 0.000000 19 C 3.381619 4.592128 1.408715 0.000000 20 C 4.618228 5.886841 2.448258 1.395257 0.000000 21 C 5.574139 6.589978 2.831873 2.417288 1.396585 22 C 5.550471 6.205913 2.446523 2.781886 2.412452 23 C 4.569708 4.993259 1.406319 2.402788 2.784415 24 H 5.012109 5.057324 2.163552 3.396738 3.871861 25 H 6.523278 7.033654 3.426151 3.869239 3.399815 26 H 6.557885 7.629835 3.918948 3.403754 2.158528 27 H 5.064978 6.526523 3.428415 2.155138 1.087343 28 H 2.858479 4.321386 2.167680 1.089185 2.140718 29 C 3.369506 2.840945 5.508088 5.874683 7.253428 30 H 4.146477 3.795704 6.461330 6.687204 8.035060 31 H 3.484445 2.458891 5.808723 6.311118 7.691990 32 H 2.430259 2.428632 4.798826 4.990242 6.342687 33 H 5.173943 4.402626 6.334861 6.944121 8.305864 34 H 5.206588 4.816629 5.090705 5.765981 7.001120 21 22 23 24 25 21 C 0.000000 22 C 1.395060 0.000000 23 C 2.418939 1.397107 0.000000 24 H 3.394910 2.142968 1.087647 0.000000 25 H 2.155898 1.087371 2.155889 2.460403 0.000000 26 H 1.087075 2.157551 3.405526 4.290871 2.486924 27 H 2.157510 3.399709 3.871740 4.959204 4.301033 28 H 3.394183 3.870843 3.398223 4.310920 4.958213 29 C 8.185660 7.944714 6.705163 6.819976 8.856693 30 H 9.053905 8.907061 7.707963 7.873480 9.849186 31 H 8.538069 8.192548 6.909184 6.915326 9.050614 32 H 7.353340 7.240309 6.085627 6.347871 8.205743 33 H 9.066290 8.628643 7.323469 7.224324 9.425070 34 H 7.604682 7.122571 5.909464 5.820139 7.855542 26 27 28 29 30 26 H 0.000000 27 H 2.488228 0.000000 28 H 4.289606 2.457894 0.000000 29 C 9.238055 7.727367 5.269486 0.000000 30 H 10.083474 8.406539 5.968888 1.098423 0.000000 31 H 9.601613 8.230471 5.799360 1.099021 1.758215 32 H 8.381517 6.752705 4.304435 1.091643 1.768379 33 H 10.129536 8.893184 6.517889 2.192017 2.467412 34 H 8.622307 7.658480 5.556659 3.491106 4.085973 31 32 33 34 31 H 0.000000 32 H 1.773652 0.000000 33 H 2.633975 3.096887 0.000000 34 H 4.135211 3.826700 2.283811 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1514946 0.3335165 0.3280342 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8616010634 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006117 -0.005372 0.004084 Rot= 1.000000 0.000071 -0.000332 -0.000214 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) = -796.931081665 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.005457350 0.002521918 -0.005620420 2 6 -0.006947290 -0.003002035 0.008425675 3 6 0.006696118 -0.003688345 -0.003338377 4 1 -0.003578058 0.003537408 0.000947694 5 6 0.000323135 0.001298654 -0.002120098 6 1 0.000132871 -0.000153679 -0.000004910 7 1 -0.000032344 0.000033621 -0.000100006 8 1 -0.000212361 0.000309536 -0.000156301 9 14 -0.000524392 -0.000554851 0.000564319 10 6 -0.000059368 0.000114413 0.000204488 11 1 -0.000055004 -0.000090192 0.000030299 12 1 -0.000011957 0.000042149 -0.000020926 13 1 -0.000005803 -0.000003367 0.000015028 14 6 0.000180201 -0.000041243 -0.000233194 15 1 -0.000040605 -0.000047019 -0.000012796 16 1 -0.000058679 -0.000005061 0.000049067 17 1 -0.000084289 -0.000080079 -0.000272011 18 6 -0.000028738 0.000043463 -0.000000061 19 6 -0.000003189 -0.000030491 0.000035360 20 6 0.000009078 0.000007492 0.000000715 21 6 -0.000001178 0.000004328 -0.000003872 22 6 0.000008566 -0.000008345 0.000000357 23 6 0.000026643 -0.000008052 0.000011424 24 1 0.000008079 -0.000002801 0.000006807 25 1 0.000002513 -0.000007065 -0.000001584 26 1 -0.000002206 -0.000004743 0.000000179 27 1 -0.000001432 -0.000000504 0.000008574 28 1 0.000005039 0.000021091 0.000015498 29 6 -0.000262469 -0.000119172 0.000341137 30 1 0.000038227 -0.000040599 0.000032265 31 1 0.000075606 0.000104718 0.000005888 32 1 0.000000583 0.000168051 0.000278290 33 1 -0.000000038 -0.000015268 0.000087123 34 1 -0.001054608 -0.000303929 0.000824368 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425675 RMS 0.001719814 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 0.004743434 RMS 0.000679067 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 --- 0.00057 0.00085 0.00113 0.00228 0.00257 Eigenvalues --- 0.00374 0.00967 0.01258 0.01769 0.02000 Eigenvalues --- 0.02058 0.02138 0.02171 0.02280 0.02387 Eigenvalues --- 0.02400 0.02513 0.02671 0.02874 0.03052 Eigenvalues --- 0.03255 0.03692 0.03923 0.04265 0.04627 Eigenvalues --- 0.04856 0.05217 0.05251 0.05394 0.05517 Eigenvalues --- 0.06584 0.06912 0.08407 0.09192 0.11341 Eigenvalues --- 0.12139 0.12526 0.13022 0.13295 0.13441 Eigenvalues --- 0.13619 0.14051 0.14344 0.14430 0.14743 Eigenvalues --- 0.15037 0.15482 0.15819 0.15941 0.16005 Eigenvalues --- 0.16035 0.16115 0.16298 0.16827 0.16912 Eigenvalues --- 0.17255 0.18628 0.19640 0.19840 0.19996 Eigenvalues --- 0.21574 0.21872 0.22083 0.23355 0.27448 Eigenvalues --- 0.30784 0.32660 0.33466 0.33599 0.33790 Eigenvalues --- 0.33896 0.33980 0.34086 0.34123 0.34216 Eigenvalues --- 0.34331 0.34408 0.34524 0.34688 0.34735 Eigenvalues --- 0.34881 0.35014 0.35128 0.35132 0.35158 Eigenvalues --- 0.35201 0.35295 0.35452 0.40674 0.41499 Eigenvalues --- 0.41877 0.45530 0.45793 0.46713 0.59815 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.67487103D-04 EMin= 5.69700329D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05558048 RMS(Int)= 0.00104143 Iteration 2 RMS(Cart)= 0.00154880 RMS(Int)= 0.00006408 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00006407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006407 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53458 -0.00046 0.00000 -0.00008 -0.00008 2.53450 R2 2.83981 0.00008 0.00000 0.00104 0.00104 2.84085 R3 2.06153 -0.00004 0.00000 -0.00020 -0.00020 2.06134 R4 2.87905 -0.00123 0.00000 -0.00253 -0.00253 2.87651 R5 2.06379 0.00002 0.00000 -0.00015 -0.00015 2.06364 R6 2.08394 -0.00019 0.00000 -0.00080 -0.00080 2.08313 R7 2.94459 -0.00170 0.00000 -0.00221 -0.00221 2.94238 R8 3.64853 0.00035 0.00000 -0.00396 -0.00396 3.64457 R9 2.07384 0.00013 0.00000 0.00010 0.00010 2.07394 R10 2.06642 -0.00008 0.00000 0.00106 0.00106 2.06748 R11 2.07311 -0.00018 0.00000 -0.00025 -0.00025 2.07286 R12 3.57686 0.00012 0.00000 0.00104 0.00104 3.57790 R13 3.58479 -0.00008 0.00000 -0.00250 -0.00250 3.58229 R14 3.58982 0.00007 0.00000 -0.00171 -0.00171 3.58811 R15 2.07175 0.00002 0.00000 0.00015 0.00015 2.07190 R16 2.07139 0.00001 0.00000 0.00004 0.00004 2.07143 R17 2.07060 0.00000 0.00000 -0.00041 -0.00041 2.07019 R18 2.07313 -0.00003 0.00000 0.00033 0.00033 2.07345 R19 2.07173 -0.00005 0.00000 -0.00043 -0.00043 2.07130 R20 2.06660 0.00021 0.00000 0.00002 0.00002 2.06662 R21 2.66209 0.00001 0.00000 -0.00022 -0.00022 2.66187 R22 2.65756 0.00003 0.00000 0.00024 0.00024 2.65780 R23 2.63665 0.00001 0.00000 0.00018 0.00018 2.63683 R24 2.05826 0.00000 0.00000 -0.00029 -0.00029 2.05797 R25 2.63916 -0.00002 0.00000 -0.00026 -0.00026 2.63890 R26 2.05478 0.00000 0.00000 0.00004 0.00004 2.05482 R27 2.63628 -0.00001 0.00000 0.00019 0.00019 2.63648 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.64015 0.00001 0.00000 -0.00020 -0.00020 2.63995 R30 2.05483 0.00000 0.00000 -0.00008 -0.00008 2.05475 R31 2.05536 0.00000 0.00000 -0.00003 -0.00003 2.05532 R32 2.07572 -0.00004 0.00000 0.00041 0.00041 2.07612 R33 2.07685 -0.00006 0.00000 -0.00069 -0.00069 2.07616 R34 2.06291 0.00023 0.00000 0.00067 0.00067 2.06358 A1 2.25013 -0.00057 0.00000 -0.00468 -0.00468 2.24544 A2 2.02939 0.00022 0.00000 0.00324 0.00323 2.03263 A3 1.99735 0.00037 0.00000 0.00093 0.00093 1.99828 A4 2.30736 -0.00153 0.00000 -0.01211 -0.01251 2.29485 A5 2.00497 0.00076 0.00000 0.00119 0.00079 2.00576 A6 1.96688 0.00094 0.00000 0.00657 0.00615 1.97303 A7 1.91136 0.00041 0.00000 0.00147 0.00113 1.91249 A8 1.88339 0.00015 0.00000 -0.00555 -0.00559 1.87779 A9 2.05455 -0.00149 0.00000 -0.00720 -0.00723 2.04732 A10 1.83164 0.00050 0.00000 -0.03232 -0.03238 1.79927 A11 1.90471 -0.00088 0.00000 0.03349 0.03355 1.93827 A12 1.86474 0.00159 0.00000 0.00578 0.00581 1.87055 A13 1.92542 0.00034 0.00000 0.00124 0.00123 1.92666 A14 1.95507 -0.00001 0.00000 -0.00251 -0.00251 1.95256 A15 1.94781 -0.00057 0.00000 0.00224 0.00224 1.95006 A16 1.88127 -0.00009 0.00000 -0.00089 -0.00089 1.88039 A17 1.86938 0.00009 0.00000 0.00037 0.00036 1.86974 A18 1.88141 0.00025 0.00000 -0.00046 -0.00046 1.88094 A19 1.89412 0.00037 0.00000 -0.00031 -0.00032 1.89380 A20 2.03900 -0.00067 0.00000 -0.00542 -0.00543 2.03357 A21 1.86803 0.00019 0.00000 0.00177 0.00178 1.86981 A22 1.89365 0.00006 0.00000 -0.00147 -0.00148 1.89217 A23 1.92349 -0.00023 0.00000 -0.00049 -0.00049 1.92300 A24 1.84378 0.00027 0.00000 0.00623 0.00623 1.85002 A25 1.94363 0.00015 0.00000 -0.00160 -0.00160 1.94202 A26 1.91775 -0.00008 0.00000 0.00208 0.00208 1.91983 A27 1.96377 0.00001 0.00000 0.00157 0.00157 1.96534 A28 1.87969 -0.00004 0.00000 -0.00103 -0.00103 1.87867 A29 1.88084 -0.00007 0.00000 -0.00125 -0.00125 1.87958 A30 1.87487 0.00003 0.00000 0.00013 0.00013 1.87500 A31 1.88548 0.00003 0.00000 0.00321 0.00321 1.88869 A32 1.96769 0.00007 0.00000 -0.00132 -0.00132 1.96637 A33 1.97166 -0.00014 0.00000 -0.00334 -0.00334 1.96832 A34 1.86969 -0.00001 0.00000 0.00006 0.00006 1.86975 A35 1.87954 0.00008 0.00000 0.00054 0.00055 1.88008 A36 1.88522 -0.00002 0.00000 0.00109 0.00108 1.88630 A37 2.10109 0.00003 0.00000 0.00097 0.00097 2.10207 A38 2.13634 0.00002 0.00000 -0.00106 -0.00106 2.13528 A39 2.04554 -0.00005 0.00000 0.00008 0.00008 2.04563 A40 2.12320 0.00003 0.00000 -0.00026 -0.00026 2.12294 A41 2.09202 0.00001 0.00000 -0.00017 -0.00018 2.09184 A42 2.06797 -0.00003 0.00000 0.00043 0.00043 2.06840 A43 2.09365 0.00000 0.00000 0.00014 0.00014 2.09379 A44 2.09380 0.00000 0.00000 -0.00004 -0.00004 2.09376 A45 2.09573 0.00000 0.00000 -0.00010 -0.00010 2.09563 A46 2.08699 0.00000 0.00000 0.00020 0.00020 2.08719 A47 2.09777 0.00000 0.00000 -0.00025 -0.00025 2.09753 A48 2.09842 0.00000 0.00000 0.00005 0.00005 2.09847 A49 2.09562 0.00001 0.00000 -0.00036 -0.00036 2.09525 A50 2.09530 0.00000 0.00000 0.00009 0.00009 2.09539 A51 2.09227 0.00000 0.00000 0.00028 0.00028 2.09254 A52 2.12136 0.00002 0.00000 0.00020 0.00020 2.12157 A53 2.09087 0.00000 0.00000 -0.00075 -0.00075 2.09013 A54 2.07095 -0.00002 0.00000 0.00054 0.00054 2.07149 A55 1.91745 -0.00007 0.00000 0.00056 0.00056 1.91801 A56 1.95506 0.00012 0.00000 -0.00183 -0.00183 1.95324 A57 1.96484 0.00004 0.00000 0.00134 0.00134 1.96618 A58 1.85498 0.00000 0.00000 0.00023 0.00023 1.85521 A59 1.87964 0.00006 0.00000 0.00033 0.00033 1.87997 A60 1.88707 -0.00017 0.00000 -0.00062 -0.00062 1.88645 D1 0.20358 -0.00161 0.00000 0.02993 0.02988 0.23346 D2 -3.04245 0.00074 0.00000 -0.02659 -0.02653 -3.06898 D3 -3.06641 -0.00138 0.00000 0.02491 0.02486 -3.04155 D4 -0.02925 0.00097 0.00000 -0.03161 -0.03156 -0.06081 D5 2.18316 0.00006 0.00000 -0.05331 -0.05331 2.12985 D6 -2.04262 0.00009 0.00000 -0.05380 -0.05380 -2.09641 D7 0.08852 0.00000 0.00000 -0.05499 -0.05499 0.03353 D8 -0.83199 -0.00016 0.00000 -0.04851 -0.04851 -0.88050 D9 1.22543 -0.00013 0.00000 -0.04900 -0.04900 1.17642 D10 -2.92662 -0.00022 0.00000 -0.05020 -0.05020 -2.97682 D11 -1.22173 0.00474 0.00000 0.00000 0.00000 -1.22173 D12 3.07687 0.00387 0.00000 0.04021 0.04024 3.11711 D13 0.96653 0.00269 0.00000 0.04201 0.04199 1.00851 D14 2.02255 0.00244 0.00000 0.05580 0.05582 2.07836 D15 0.03797 0.00157 0.00000 0.09601 0.09605 0.13402 D16 -2.07238 0.00038 0.00000 0.09781 0.09780 -1.97457 D17 0.96894 0.00045 0.00000 0.00116 0.00124 0.97018 D18 3.06466 0.00056 0.00000 -0.00078 -0.00070 3.06396 D19 -1.10707 0.00047 0.00000 -0.00156 -0.00147 -1.10854 D20 -1.06816 -0.00034 0.00000 0.01806 0.01794 -1.05022 D21 1.02756 -0.00023 0.00000 0.01612 0.01600 1.04356 D22 3.13902 -0.00032 0.00000 0.01535 0.01523 -3.12894 D23 -3.08924 -0.00027 0.00000 -0.00746 -0.00743 -3.09667 D24 -0.99352 -0.00016 0.00000 -0.00940 -0.00937 -1.00289 D25 1.11793 -0.00025 0.00000 -0.01018 -0.01014 1.10779 D26 0.94273 0.00063 0.00000 0.01734 0.01731 0.96004 D27 -1.20376 0.00073 0.00000 0.02350 0.02347 -1.18029 D28 3.01834 0.00066 0.00000 0.01758 0.01755 3.03589 D29 3.13426 -0.00078 0.00000 0.04355 0.04356 -3.10537 D30 0.98777 -0.00068 0.00000 0.04971 0.04971 1.03748 D31 -1.07331 -0.00075 0.00000 0.04378 0.04379 -1.02952 D32 -1.17726 0.00017 0.00000 0.02489 0.02492 -1.15234 D33 2.95944 0.00028 0.00000 0.03105 0.03107 2.99051 D34 0.89835 0.00021 0.00000 0.02513 0.02515 0.92351 D35 -3.13176 0.00029 0.00000 -0.01373 -0.01373 3.13769 D36 -1.05055 0.00029 0.00000 -0.01468 -0.01468 -1.06523 D37 1.03755 0.00027 0.00000 -0.01207 -0.01206 1.02549 D38 -0.89987 -0.00026 0.00000 -0.02176 -0.02177 -0.92164 D39 1.18134 -0.00026 0.00000 -0.02271 -0.02271 1.15862 D40 -3.01375 -0.00028 0.00000 -0.02010 -0.02010 -3.03384 D41 1.11109 -0.00002 0.00000 -0.01541 -0.01541 1.09567 D42 -3.09089 -0.00003 0.00000 -0.01636 -0.01636 -3.10725 D43 -1.00278 -0.00004 0.00000 -0.01374 -0.01374 -1.01653 D44 -2.92914 -0.00005 0.00000 -0.04188 -0.04187 -2.97101 D45 -0.86655 -0.00001 0.00000 -0.04051 -0.04050 -0.90705 D46 1.27687 -0.00009 0.00000 -0.04266 -0.04265 1.23422 D47 1.20732 -0.00011 0.00000 -0.03632 -0.03633 1.17099 D48 -3.01328 -0.00006 0.00000 -0.03495 -0.03496 -3.04824 D49 -0.86986 -0.00015 0.00000 -0.03710 -0.03711 -0.90697 D50 -0.85494 -0.00002 0.00000 -0.03832 -0.03833 -0.89327 D51 1.20764 0.00003 0.00000 -0.03695 -0.03696 1.17069 D52 -2.93212 -0.00005 0.00000 -0.03910 -0.03910 -2.97122 D53 1.11427 -0.00031 0.00000 0.00298 0.00299 1.11726 D54 -2.05006 -0.00032 0.00000 0.00271 0.00272 -2.04734 D55 -3.11242 0.00012 0.00000 0.00337 0.00337 -3.10904 D56 0.00644 0.00011 0.00000 0.00310 0.00310 0.00954 D57 -1.07022 0.00022 0.00000 0.00486 0.00485 -1.06536 D58 2.04864 0.00022 0.00000 0.00459 0.00458 2.05323 D59 3.12158 0.00000 0.00000 -0.00148 -0.00148 3.12010 D60 -0.02018 0.00000 0.00000 0.00098 0.00098 -0.01920 D61 0.00156 0.00000 0.00000 -0.00120 -0.00120 0.00036 D62 -3.14019 0.00001 0.00000 0.00126 0.00126 -3.13894 D63 -3.11822 0.00000 0.00000 0.00071 0.00071 -3.11751 D64 0.02208 0.00000 0.00000 0.00087 0.00087 0.02295 D65 0.00132 0.00000 0.00000 0.00046 0.00046 0.00178 D66 -3.14156 0.00000 0.00000 0.00062 0.00062 -3.14095 D67 -0.00303 0.00000 0.00000 0.00088 0.00088 -0.00214 D68 3.14028 0.00000 0.00000 0.00164 0.00164 -3.14126 D69 3.13873 -0.00001 0.00000 -0.00154 -0.00154 3.13719 D70 -0.00115 -0.00001 0.00000 -0.00079 -0.00079 -0.00193 D71 0.00157 0.00000 0.00000 0.00022 0.00022 0.00179 D72 -3.13993 0.00000 0.00000 -0.00012 -0.00012 -3.14005 D73 3.14145 0.00000 0.00000 -0.00054 -0.00054 3.14091 D74 -0.00005 0.00000 0.00000 -0.00088 -0.00088 -0.00093 D75 0.00125 0.00000 0.00000 -0.00094 -0.00094 0.00031 D76 -3.14127 0.00000 0.00000 -0.00084 -0.00084 3.14107 D77 -3.14044 0.00000 0.00000 -0.00061 -0.00061 -3.14104 D78 0.00023 0.00000 0.00000 -0.00051 -0.00051 -0.00028 D79 -0.00274 0.00000 0.00000 0.00060 0.00060 -0.00214 D80 3.14013 0.00000 0.00000 0.00045 0.00045 3.14058 D81 3.13978 0.00000 0.00000 0.00050 0.00050 3.14028 D82 -0.00054 0.00000 0.00000 0.00035 0.00035 -0.00019 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.272028 0.001800 NO RMS Displacement 0.055708 0.001200 NO Predicted change in Energy=-2.514344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078565 0.268574 -0.047655 2 6 0 1.068022 -0.301712 0.655598 3 6 0 1.992107 0.254663 1.729638 4 1 0 2.697777 0.969572 1.275651 5 6 0 2.918629 -0.904933 2.200035 6 1 0 3.451730 -1.339356 1.344727 7 1 0 3.667398 -0.561840 2.920177 8 1 0 2.348202 -1.715145 2.670542 9 14 0 1.168241 1.000487 3.305893 10 6 0 0.023841 -0.305288 4.060912 11 1 0 -0.467087 0.071566 4.965934 12 1 0 -0.761171 -0.574841 3.344921 13 1 0 0.554055 -1.225819 4.328512 14 6 0 0.177549 2.598958 3.067219 15 1 0 -0.078325 2.995024 4.057958 16 1 0 0.748768 3.376131 2.546537 17 1 0 -0.756363 2.440622 2.520671 18 6 0 2.565486 1.426962 4.518765 19 6 0 3.521679 2.407529 4.189622 20 6 0 4.543753 2.758512 5.072334 21 6 0 4.634492 2.134110 6.318107 22 6 0 3.700175 1.159533 6.669862 23 6 0 2.681773 0.812778 5.778667 24 1 0 1.965933 0.049524 6.075238 25 1 0 3.763921 0.668123 7.637714 26 1 0 5.428491 2.405891 7.009074 27 1 0 5.267362 3.519586 4.790346 28 1 0 3.470807 2.912447 3.226055 29 6 0 -0.255436 1.727847 -0.185168 30 1 0 -0.231549 2.018627 -1.244358 31 1 0 -1.269539 1.951888 0.173232 32 1 0 0.443957 2.371834 0.352040 33 1 0 -0.497573 -0.390498 -0.698472 34 1 0 1.148917 -1.384711 0.541132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341199 0.000000 3 C 2.611630 1.522186 0.000000 4 H 3.017086 2.157946 1.102347 0.000000 5 C 3.807255 2.484735 1.557041 2.101673 0.000000 6 H 3.987782 2.689548 2.195348 2.429890 1.097484 7 H 4.730469 3.457274 2.211483 2.447418 1.094063 8 H 4.058939 2.774285 2.211842 3.045592 1.096908 9 Si 3.601301 2.954628 1.928623 2.542109 2.813788 10 C 4.148811 3.561810 3.102009 4.066065 3.493170 11 H 5.047041 4.590740 4.068756 4.943781 4.479601 12 H 3.595284 3.263894 3.298145 4.316412 3.867900 13 H 4.648670 3.822098 3.318729 4.328423 3.197592 14 C 3.891391 3.875918 3.252302 3.495163 4.532414 15 H 4.930943 4.874282 4.149378 4.421587 5.257687 16 H 4.103159 4.147782 3.457858 3.347434 4.812055 17 H 3.465717 3.785138 3.599755 3.955395 4.980071 18 C 5.327178 4.489406 3.079330 3.277880 3.307409 19 C 5.863846 5.084265 3.609147 3.352278 3.910823 20 C 7.235467 6.399471 4.894259 4.585056 4.930716 21 C 8.047337 7.121583 5.618591 5.525702 5.398008 22 C 7.683417 6.725685 5.304913 5.489846 4.985198 23 C 6.404598 5.485628 4.145089 4.505774 3.976587 24 H 6.410924 5.504735 4.350517 4.941469 4.103147 25 H 8.532665 7.547078 6.181879 6.457815 5.723406 26 H 9.109734 8.167708 6.656497 6.510910 6.355142 27 H 7.803778 7.023739 5.545714 5.045634 5.639382 28 H 5.405049 4.765653 3.389637 2.859444 3.991242 29 C 1.503312 2.564671 3.299728 3.380894 4.763970 30 H 2.142651 3.268438 4.111067 4.003987 5.507691 31 H 2.167884 3.282617 3.992657 4.233186 5.459863 32 H 2.171859 2.762146 2.962593 2.810534 4.502920 33 H 1.090813 2.071829 3.537013 3.994648 4.509592 34 H 2.055644 1.092032 2.193414 2.912239 2.472655 6 7 8 9 10 6 H 0.000000 7 H 1.770053 0.000000 8 H 1.765439 1.769946 0.000000 9 Si 3.812526 2.972445 3.028306 0.000000 10 C 4.494150 3.826566 3.053438 1.893345 0.000000 11 H 5.519146 4.656210 4.048088 2.508571 1.096400 12 H 4.725865 4.448910 3.379835 2.491147 1.096151 13 H 4.160816 3.480974 2.491439 2.525749 1.095496 14 C 5.403477 4.710766 4.845676 1.895665 3.073385 15 H 6.213675 5.289260 5.477102 2.469354 3.301894 16 H 5.566522 4.915854 5.338039 2.529084 4.046195 17 H 5.777467 5.361347 5.189526 2.528767 3.243622 18 C 4.302611 2.779393 3.651846 1.898746 3.109707 19 C 4.705048 3.232627 4.547647 2.880871 4.428410 20 C 5.646246 4.052717 5.531967 4.195837 5.553328 21 C 6.180486 4.444024 5.774826 4.730057 5.683634 22 C 5.887550 4.126057 5.107462 4.213345 4.740016 23 C 4.988421 3.321445 4.020212 2.905276 3.356390 24 H 5.149205 3.636366 3.853848 3.034784 2.820482 25 H 6.612800 4.876195 5.688323 5.060898 5.265855 26 H 7.072432 5.350510 6.730080 5.817082 6.726990 27 H 6.227209 4.766074 6.357474 5.035102 6.531175 28 H 4.649472 3.493262 4.794106 2.993957 4.788777 29 C 5.048900 5.502223 5.175733 3.839716 4.716019 30 H 5.616578 6.261306 5.993547 4.868347 5.797559 31 H 5.873250 6.183678 5.724660 4.081849 4.677791 32 H 4.879042 5.058887 5.070009 3.336229 4.593388 33 H 4.546646 5.520051 4.604713 4.554636 4.788619 34 H 2.439420 3.560859 2.466142 3.651498 3.849650 11 12 13 14 15 11 H 0.000000 12 H 1.769749 0.000000 13 H 1.769815 1.766647 0.000000 14 C 3.226203 3.321342 4.044938 0.000000 15 H 3.085800 3.703867 4.276519 1.097225 0.000000 16 H 4.272229 4.304359 4.938753 1.096084 1.764573 17 H 3.416931 3.126088 4.292816 1.093607 1.769279 18 C 3.351650 4.056079 3.334561 3.030314 3.108198 19 C 4.687179 5.286858 4.693326 3.532654 3.650002 20 C 5.686784 6.499032 5.687342 4.807253 4.737985 21 C 5.666442 6.729891 5.647794 5.536127 5.297178 22 C 4.631751 5.828113 4.590196 5.240217 4.946527 23 C 3.335453 4.438747 3.284207 4.100430 3.916781 24 H 2.674065 3.909164 2.582819 4.329677 4.113924 25 H 5.039416 6.359991 4.984082 6.122059 5.743864 26 H 6.661932 7.786058 6.643407 6.568705 6.275443 27 H 6.693548 7.429455 6.704284 5.451873 5.421063 28 H 5.157984 5.484975 5.181515 3.311957 3.646261 29 C 5.414972 4.244958 5.454606 3.394751 4.431842 30 H 6.512622 5.297929 6.496189 4.369650 5.393642 31 H 5.210521 4.086857 5.539825 3.299685 4.195023 32 H 5.235385 4.369503 5.363539 2.737655 3.794071 33 H 5.683303 4.056167 5.203292 4.855210 5.853302 34 H 4.930627 3.487916 3.837102 4.816045 5.749457 16 17 18 19 20 16 H 0.000000 17 H 1.772362 0.000000 18 C 3.315027 4.006815 0.000000 19 C 3.365554 4.592183 1.408600 0.000000 20 C 4.600328 5.890948 2.448061 1.395351 0.000000 21 C 5.555737 6.601196 2.831691 2.417346 1.396447 22 C 5.534069 6.222355 2.446683 2.782256 2.412562 23 C 4.555650 5.008512 1.406449 2.402861 2.784198 24 H 4.999953 5.075745 2.163194 3.396481 3.871639 25 H 6.507268 7.053995 3.426357 3.869567 3.399858 26 H 6.538762 7.641949 3.918768 3.403710 2.158255 27 H 5.047073 6.526933 3.428260 2.155214 1.087364 28 H 2.843633 4.311515 2.167342 1.089032 2.140947 29 C 3.344769 2.842630 5.493188 5.819567 7.192761 30 H 4.144240 3.824781 6.433277 6.615596 7.953083 31 H 3.425581 2.452076 5.819503 6.268554 7.645011 32 H 2.432558 2.479609 4.770248 4.919419 6.264106 33 H 5.125519 4.294775 6.317044 6.919307 8.284530 34 H 5.181446 4.709760 5.072843 5.772570 7.015911 21 22 23 24 25 21 C 0.000000 22 C 1.395163 0.000000 23 C 2.418682 1.397001 0.000000 24 H 3.394950 2.143197 1.087629 0.000000 25 H 2.156008 1.087329 2.155927 2.461048 0.000000 26 H 1.087076 2.157672 3.405344 4.291133 2.487131 27 H 2.157342 3.399780 3.871545 4.959003 4.301010 28 H 3.394224 3.871062 3.398089 4.310315 4.958390 29 C 8.146719 7.934815 6.710580 6.851564 8.858653 30 H 8.993474 8.878703 7.698337 7.891943 9.832539 31 H 8.523513 8.217791 6.952074 6.994350 9.094078 32 H 7.294591 7.210236 6.073447 6.361173 8.185709 33 H 9.052299 8.620675 7.315015 7.221193 9.421942 34 H 7.609519 7.109390 5.883059 5.775021 7.836698 26 27 28 29 30 26 H 0.000000 27 H 2.487777 0.000000 28 H 4.289564 2.458298 0.000000 29 C 9.193688 7.646395 5.188893 0.000000 30 H 10.015247 8.301117 5.872900 1.098638 0.000000 31 H 9.581151 8.155151 5.719553 1.098658 1.758248 32 H 8.316420 6.654407 4.208806 1.091999 1.769053 33 H 10.116536 8.868504 6.485322 2.193057 2.484480 34 H 8.632363 7.685671 5.573649 3.491094 4.083671 31 32 33 34 31 H 0.000000 32 H 1.773244 0.000000 33 H 2.615831 3.101698 0.000000 34 H 4.137290 3.826794 2.288232 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1408061 0.3342478 0.3289154 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9204306435 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.004515 -0.002563 0.003804 Rot= 0.999999 -0.000345 -0.000449 -0.001165 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) = -796.931306409 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 0.005751570 0.002722304 -0.006614269 2 6 -0.010889666 -0.002185384 0.010902698 3 6 0.010460884 -0.006776904 -0.006097399 4 1 -0.005771201 0.006648114 0.001577608 5 6 0.000521266 -0.000080887 0.000090340 6 1 -0.000070568 -0.000013929 -0.000003533 7 1 -0.000143797 -0.000126924 -0.000068161 8 1 -0.000042523 -0.000034795 -0.000027777 9 14 0.000103924 0.000069181 0.000096923 10 6 -0.000036502 0.000092515 0.000029220 11 1 -0.000034449 0.000021650 -0.000041322 12 1 0.000017872 0.000107068 -0.000065112 13 1 0.000084104 -0.000072906 0.000030386 14 6 0.000155301 -0.000068051 0.000009510 15 1 -0.000058436 -0.000128629 -0.000067565 16 1 -0.000106233 0.000021212 -0.000088157 17 1 -0.000178232 0.000079518 -0.000296632 18 6 -0.000003906 -0.000022398 0.000264269 19 6 -0.000063706 0.000031091 0.000151204 20 6 -0.000044839 0.000072462 -0.000134723 21 6 0.000014514 -0.000088442 0.000064660 22 6 0.000080120 0.000046803 -0.000041333 23 6 0.000018692 -0.000049606 -0.000063014 24 1 0.000044786 -0.000003194 0.000099630 25 1 -0.000014062 -0.000003618 0.000024816 26 1 -0.000008667 -0.000014271 0.000016736 27 1 0.000006788 -0.000032473 -0.000003035 28 1 0.000054487 0.000003053 -0.000093631 29 6 -0.000019446 -0.000217891 0.000153339 30 1 -0.000002813 0.000010506 0.000009583 31 1 0.000019291 0.000045426 0.000052388 32 1 0.000065187 -0.000036123 0.000208750 33 1 -0.000024105 -0.000013593 -0.000074407 34 1 0.000114369 -0.000000885 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902698 RMS 0.002425207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006734466 RMS 0.000832165 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= -2.25D-04 DEPred=-2.51D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.7462D-01 8.1714D-01 Trust test= 8.94D-01 RLast= 2.72D-01 DXMaxT set to 1.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00091 0.00113 0.00236 0.00256 Eigenvalues --- 0.00371 0.01063 0.01246 0.01770 0.02002 Eigenvalues --- 0.02056 0.02139 0.02170 0.02276 0.02383 Eigenvalues --- 0.02400 0.02511 0.02630 0.02920 0.03056 Eigenvalues --- 0.03246 0.03690 0.03924 0.04334 0.04623 Eigenvalues --- 0.04850 0.05210 0.05281 0.05402 0.05499 Eigenvalues --- 0.06592 0.06906 0.08389 0.09215 0.11351 Eigenvalues --- 0.12158 0.12551 0.13005 0.13298 0.13439 Eigenvalues --- 0.13617 0.14001 0.14354 0.14420 0.14785 Eigenvalues --- 0.15032 0.15482 0.15819 0.15944 0.16007 Eigenvalues --- 0.16035 0.16113 0.16331 0.16779 0.16900 Eigenvalues --- 0.17218 0.18628 0.19647 0.19873 0.19989 Eigenvalues --- 0.21315 0.21828 0.22012 0.23330 0.27358 Eigenvalues --- 0.30906 0.32671 0.33468 0.33567 0.33790 Eigenvalues --- 0.33895 0.33963 0.34087 0.34120 0.34219 Eigenvalues --- 0.34335 0.34377 0.34523 0.34691 0.34740 Eigenvalues --- 0.34895 0.34990 0.35128 0.35132 0.35157 Eigenvalues --- 0.35182 0.35295 0.35471 0.39480 0.41499 Eigenvalues --- 0.41792 0.45530 0.45790 0.46713 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=-3.02754834D-05 EMin= 5.69677353D-04 Quartic linear search produced a step of -0.04827. Iteration 1 RMS(Cart)= 0.01878521 RMS(Int)= 0.00011717 Iteration 2 RMS(Cart)= 0.00019378 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000296 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 2.53450 0.00006 0.00000 0.00022 0.00022 2.53472 R2 2.84085 -0.00027 -0.00005 -0.00088 -0.00093 2.83992 R3 2.06134 0.00007 0.00001 -0.00002 -0.00001 2.06133 R4 2.87651 -0.00036 0.00012 -0.00113 -0.00100 2.87551 R5 2.06364 0.00001 0.00001 -0.00002 -0.00001 2.06363 R6 2.08313 -0.00004 0.00004 -0.00006 -0.00002 2.08312 R7 2.94238 0.00036 0.00011 0.00048 0.00059 2.94297 R8 3.64457 -0.00006 0.00019 0.00102 0.00121 3.64578 R9 2.07394 -0.00003 0.00000 -0.00002 -0.00003 2.07392 R10 2.06748 -0.00018 -0.00005 -0.00039 -0.00045 2.06703 R11 2.07286 0.00004 0.00001 0.00017 0.00018 2.07304 R12 3.57790 -0.00014 -0.00005 -0.00034 -0.00039 3.57752 R13 3.58229 0.00008 0.00012 -0.00010 0.00002 3.58231 R14 3.58811 0.00023 0.00008 0.00073 0.00082 3.58893 R15 2.07190 -0.00001 -0.00001 0.00000 -0.00001 2.07189 R16 2.07143 0.00000 0.00000 0.00003 0.00003 2.07145 R17 2.07019 0.00010 0.00002 0.00041 0.00043 2.07061 R18 2.07345 -0.00010 -0.00002 -0.00006 -0.00008 2.07338 R19 2.07130 0.00001 0.00002 0.00006 0.00008 2.07138 R20 2.06662 0.00029 0.00000 0.00053 0.00053 2.06714 R21 2.66187 0.00002 0.00001 0.00021 0.00023 2.66209 R22 2.65780 0.00008 -0.00001 -0.00024 -0.00026 2.65755 R23 2.63683 -0.00007 -0.00001 -0.00026 -0.00026 2.63657 R24 2.05797 0.00008 0.00001 0.00029 0.00030 2.05827 R25 2.63890 0.00007 0.00001 0.00031 0.00032 2.63922 R26 2.05482 -0.00002 0.00000 -0.00006 -0.00006 2.05476 R27 2.63648 -0.00006 -0.00001 -0.00030 -0.00031 2.63617 R28 2.05428 0.00000 0.00000 0.00001 0.00000 2.05428 R29 2.63995 0.00004 0.00001 0.00025 0.00026 2.64021 R30 2.05475 0.00002 0.00000 0.00006 0.00007 2.05482 R31 2.05532 0.00000 0.00000 -0.00003 -0.00002 2.05530 R32 2.07612 0.00000 -0.00002 -0.00004 -0.00006 2.07607 R33 2.07616 0.00000 0.00003 -0.00011 -0.00008 2.07608 R34 2.06358 0.00012 -0.00003 0.00036 0.00033 2.06390 A1 2.24544 -0.00073 0.00023 -0.00306 -0.00284 2.24261 A2 2.03263 0.00037 -0.00016 0.00110 0.00095 2.03358 A3 1.99828 0.00036 -0.00004 0.00197 0.00192 2.00020 A4 2.29485 -0.00070 0.00060 -0.00139 -0.00076 2.29408 A5 2.00576 0.00085 -0.00004 0.00085 0.00083 2.00659 A6 1.97303 0.00025 -0.00030 0.00073 0.00045 1.97348 A7 1.91249 0.00037 -0.00005 0.00020 0.00016 1.91265 A8 1.87779 0.00105 0.00027 -0.00061 -0.00033 1.87746 A9 2.04732 -0.00135 0.00035 -0.00012 0.00023 2.04755 A10 1.79927 0.00223 0.00156 -0.00108 0.00049 1.79976 A11 1.93827 -0.00208 -0.00162 -0.00060 -0.00223 1.93604 A12 1.87055 0.00040 -0.00028 0.00212 0.00184 1.87239 A13 1.92666 -0.00003 -0.00006 0.00015 0.00009 1.92675 A14 1.95256 0.00012 0.00012 0.00095 0.00107 1.95363 A15 1.95006 -0.00007 -0.00011 -0.00095 -0.00106 1.94900 A16 1.88039 0.00001 0.00004 0.00035 0.00039 1.88078 A17 1.86974 0.00000 -0.00002 -0.00008 -0.00010 1.86964 A18 1.88094 -0.00003 0.00002 -0.00042 -0.00040 1.88054 A19 1.89380 0.00018 0.00002 0.00065 0.00066 1.89446 A20 2.03357 -0.00050 0.00026 -0.00184 -0.00158 2.03199 A21 1.86981 0.00020 -0.00009 0.00094 0.00085 1.87066 A22 1.89217 0.00003 0.00007 -0.00308 -0.00301 1.88916 A23 1.92300 -0.00013 0.00002 0.00052 0.00055 1.92355 A24 1.85002 0.00022 -0.00030 0.00302 0.00272 1.85273 A25 1.94202 0.00001 0.00008 0.00020 0.00028 1.94230 A26 1.91983 -0.00017 -0.00010 -0.00222 -0.00232 1.91751 A27 1.96534 0.00000 -0.00008 0.00151 0.00143 1.96677 A28 1.87867 0.00004 0.00005 -0.00043 -0.00038 1.87829 A29 1.87958 0.00003 0.00006 0.00041 0.00047 1.88005 A30 1.87500 0.00010 -0.00001 0.00051 0.00050 1.87550 A31 1.88869 -0.00005 -0.00015 -0.00039 -0.00054 1.88815 A32 1.96637 0.00010 0.00006 0.00133 0.00140 1.96777 A33 1.96832 0.00009 0.00016 0.00060 0.00076 1.96907 A34 1.86975 0.00004 0.00000 0.00065 0.00064 1.87040 A35 1.88008 0.00000 -0.00003 -0.00042 -0.00044 1.87964 A36 1.88630 -0.00018 -0.00005 -0.00182 -0.00187 1.88443 A37 2.10207 -0.00023 -0.00005 -0.00017 -0.00021 2.10185 A38 2.13528 0.00028 0.00005 0.00026 0.00031 2.13558 A39 2.04563 -0.00005 0.00000 -0.00005 -0.00006 2.04557 A40 2.12294 0.00006 0.00001 0.00019 0.00020 2.12314 A41 2.09184 -0.00001 0.00001 0.00011 0.00012 2.09196 A42 2.06840 -0.00006 -0.00002 -0.00029 -0.00032 2.06808 A43 2.09379 -0.00002 -0.00001 -0.00013 -0.00014 2.09365 A44 2.09376 0.00001 0.00000 0.00012 0.00012 2.09388 A45 2.09563 0.00001 0.00000 0.00002 0.00002 2.09566 A46 2.08719 -0.00002 -0.00001 -0.00007 -0.00008 2.08711 A47 2.09753 0.00003 0.00001 0.00016 0.00018 2.09770 A48 2.09847 -0.00001 0.00000 -0.00010 -0.00010 2.09837 A49 2.09525 0.00004 0.00002 0.00020 0.00021 2.09547 A50 2.09539 -0.00001 0.00000 0.00005 0.00004 2.09543 A51 2.09254 -0.00003 -0.00001 -0.00024 -0.00026 2.09229 A52 2.12157 -0.00003 -0.00001 -0.00013 -0.00014 2.12143 A53 2.09013 0.00013 0.00004 0.00061 0.00064 2.09077 A54 2.07149 -0.00010 -0.00003 -0.00048 -0.00050 2.07099 A55 1.91801 0.00007 -0.00003 0.00105 0.00102 1.91903 A56 1.95324 0.00007 0.00009 0.00121 0.00129 1.95453 A57 1.96618 -0.00022 -0.00006 -0.00200 -0.00206 1.96412 A58 1.85521 0.00001 -0.00001 0.00041 0.00040 1.85561 A59 1.87997 0.00011 -0.00002 0.00029 0.00027 1.88025 A60 1.88645 -0.00001 0.00003 -0.00087 -0.00084 1.88561 D1 0.23346 -0.00196 -0.00144 -0.00289 -0.00433 0.22913 D2 -3.06898 0.00144 0.00128 -0.00120 0.00008 -3.06891 D3 -3.04155 -0.00186 -0.00120 -0.00258 -0.00378 -3.04533 D4 -0.06081 0.00154 0.00152 -0.00089 0.00063 -0.06019 D5 2.12985 0.00001 0.00257 0.00000 0.00257 2.13242 D6 -2.09641 0.00010 0.00260 0.00194 0.00454 -2.09188 D7 0.03353 -0.00003 0.00265 0.00023 0.00288 0.03641 D8 -0.88050 -0.00009 0.00234 -0.00026 0.00208 -0.87842 D9 1.17642 0.00000 0.00237 0.00168 0.00405 1.18047 D10 -2.97682 -0.00013 0.00242 -0.00003 0.00239 -2.97443 D11 -1.22173 0.00673 0.00000 0.00000 0.00000 -1.22173 D12 3.11711 0.00343 -0.00194 0.00146 -0.00048 3.11663 D13 1.00851 0.00299 -0.00203 -0.00077 -0.00279 1.00572 D14 2.07836 0.00333 -0.00269 -0.00168 -0.00437 2.07399 D15 0.13402 0.00003 -0.00464 -0.00021 -0.00485 0.12917 D16 -1.97457 -0.00041 -0.00472 -0.00244 -0.00716 -1.98174 D17 0.97018 0.00083 -0.00006 0.00344 0.00338 0.97356 D18 3.06396 0.00091 0.00003 0.00461 0.00464 3.06860 D19 -1.10854 0.00090 0.00007 0.00406 0.00413 -1.10442 D20 -1.05022 -0.00105 -0.00087 0.00397 0.00311 -1.04711 D21 1.04356 -0.00097 -0.00077 0.00513 0.00437 1.04793 D22 -3.12894 -0.00098 -0.00073 0.00459 0.00386 -3.12509 D23 -3.09667 0.00010 0.00036 0.00426 0.00462 -3.09205 D24 -1.00289 0.00017 0.00045 0.00543 0.00588 -0.99701 D25 1.10779 0.00017 0.00049 0.00488 0.00536 1.11315 D26 0.96004 0.00108 -0.00084 0.00119 0.00035 0.96040 D27 -1.18029 0.00126 -0.00113 0.00608 0.00495 -1.17534 D28 3.03589 0.00114 -0.00085 0.00268 0.00183 3.03772 D29 -3.10537 -0.00153 -0.00210 0.00081 -0.00130 -3.10666 D30 1.03748 -0.00135 -0.00240 0.00570 0.00330 1.04078 D31 -1.02952 -0.00147 -0.00211 0.00229 0.00018 -1.02934 D32 -1.15234 0.00029 -0.00120 0.00039 -0.00082 -1.15316 D33 2.99051 0.00047 -0.00150 0.00528 0.00378 2.99429 D34 0.92351 0.00035 -0.00121 0.00187 0.00066 0.92417 D35 3.13769 0.00030 0.00066 0.00549 0.00615 -3.13934 D36 -1.06523 0.00024 0.00071 0.00364 0.00435 -1.06088 D37 1.02549 0.00025 0.00058 0.00375 0.00433 1.02982 D38 -0.92164 -0.00019 0.00105 0.00153 0.00259 -0.91906 D39 1.15862 -0.00025 0.00110 -0.00031 0.00079 1.15941 D40 -3.03384 -0.00024 0.00097 -0.00020 0.00076 -3.03308 D41 1.09567 0.00002 0.00074 0.00368 0.00443 1.10010 D42 -3.10725 -0.00004 0.00079 0.00184 0.00263 -3.10462 D43 -1.01653 -0.00003 0.00066 0.00195 0.00261 -1.01392 D44 -2.97101 -0.00014 0.00202 -0.01763 -0.01561 -2.98662 D45 -0.90705 -0.00006 0.00196 -0.01629 -0.01433 -0.92138 D46 1.23422 -0.00015 0.00206 -0.01722 -0.01516 1.21906 D47 1.17099 -0.00003 0.00175 -0.01469 -0.01293 1.15805 D48 -3.04824 0.00004 0.00169 -0.01334 -0.01166 -3.05989 D49 -0.90697 -0.00005 0.00179 -0.01427 -0.01249 -0.91945 D50 -0.89327 -0.00002 0.00185 -0.01535 -0.01350 -0.90677 D51 1.17069 0.00006 0.00178 -0.01400 -0.01222 1.15847 D52 -2.97122 -0.00003 0.00189 -0.01494 -0.01305 -2.98427 D53 1.11726 -0.00023 -0.00014 -0.02693 -0.02708 1.09018 D54 -2.04734 -0.00020 -0.00013 -0.02480 -0.02493 -2.07227 D55 -3.10904 0.00003 -0.00016 -0.02533 -0.02550 -3.13454 D56 0.00954 0.00006 -0.00015 -0.02320 -0.02335 -0.01381 D57 -1.06536 0.00012 -0.00023 -0.02702 -0.02725 -1.09261 D58 2.05323 0.00015 -0.00022 -0.02489 -0.02511 2.02812 D59 3.12010 0.00004 0.00007 0.00258 0.00265 3.12275 D60 -0.01920 -0.00002 -0.00005 -0.00023 -0.00028 -0.01948 D61 0.00036 0.00001 0.00006 0.00055 0.00061 0.00097 D62 -3.13894 -0.00004 -0.00006 -0.00226 -0.00232 -3.14126 D63 -3.11751 -0.00002 -0.00003 -0.00238 -0.00242 -3.11993 D64 0.02295 -0.00003 -0.00004 -0.00288 -0.00292 0.02003 D65 0.00178 0.00000 -0.00002 -0.00032 -0.00034 0.00144 D66 -3.14095 -0.00001 -0.00003 -0.00081 -0.00084 3.14140 D67 -0.00214 -0.00001 -0.00004 -0.00007 -0.00011 -0.00226 D68 -3.14126 -0.00003 -0.00008 -0.00123 -0.00131 3.14061 D69 3.13719 0.00004 0.00007 0.00270 0.00278 3.13996 D70 -0.00193 0.00002 0.00004 0.00155 0.00158 -0.00035 D71 0.00179 0.00000 -0.00001 -0.00066 -0.00067 0.00112 D72 -3.14005 0.00001 0.00001 -0.00010 -0.00009 -3.14014 D73 3.14091 0.00002 0.00003 0.00050 0.00052 3.14143 D74 -0.00093 0.00002 0.00004 0.00106 0.00110 0.00017 D75 0.00031 0.00001 0.00005 0.00089 0.00094 0.00125 D76 3.14107 0.00002 0.00004 0.00092 0.00096 -3.14115 D77 -3.14104 0.00001 0.00003 0.00033 0.00036 -3.14068 D78 -0.00028 0.00001 0.00002 0.00035 0.00038 0.00010 D79 -0.00214 -0.00001 -0.00003 -0.00040 -0.00043 -0.00257 D80 3.14058 0.00000 -0.00002 0.00009 0.00007 3.14064 D81 3.14028 -0.00002 -0.00002 -0.00043 -0.00045 3.13983 D82 -0.00019 0.00000 -0.00002 0.00006 0.00005 -0.00014 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.068528 0.001800 NO RMS Displacement 0.018789 0.001200 NO Predicted change in Energy=-1.583129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079514 0.272727 -0.047528 2 6 0 1.071713 -0.297654 0.651999 3 6 0 1.994089 0.257440 1.727418 4 1 0 2.696616 0.977189 1.276235 5 6 0 2.925074 -0.901259 2.192211 6 1 0 3.461693 -1.327905 1.335208 7 1 0 3.670466 -0.560889 2.916777 8 1 0 2.356277 -1.716798 2.655664 9 14 0 1.168463 0.997613 3.306197 10 6 0 0.026834 -0.311696 4.058774 11 1 0 -0.469398 0.064244 4.961273 12 1 0 -0.754323 -0.582798 3.339137 13 1 0 0.558375 -1.231006 4.328847 14 6 0 0.168452 2.590274 3.067441 15 1 0 -0.102132 2.976410 4.058147 16 1 0 0.738325 3.376212 2.558482 17 1 0 -0.758170 2.429663 2.508728 18 6 0 2.564282 1.427122 4.520318 19 6 0 3.535662 2.388720 4.179380 20 6 0 4.558942 2.739831 5.060420 21 6 0 4.635713 2.134737 6.316807 22 6 0 3.685828 1.180073 6.680621 23 6 0 2.666299 0.832698 5.790739 24 1 0 1.938418 0.085065 6.097567 25 1 0 3.737995 0.704386 7.657023 26 1 0 5.430623 2.406447 7.006758 27 1 0 5.295035 3.485046 4.768681 28 1 0 3.497597 2.876629 3.206326 29 6 0 -0.259335 1.731644 -0.170860 30 1 0 -0.238617 2.033337 -1.227027 31 1 0 -1.272545 1.950751 0.192946 32 1 0 0.440401 2.371195 0.371524 33 1 0 -0.493226 -0.383604 -0.704084 34 1 0 1.159644 -1.379199 0.529308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341317 0.000000 3 C 2.610798 1.521655 0.000000 4 H 3.016262 2.157592 1.102338 0.000000 5 C 3.806821 2.484258 1.557353 2.102325 0.000000 6 H 3.989124 2.690761 2.195680 2.429460 1.097471 7 H 4.730429 3.457171 2.212346 2.450601 1.093827 8 H 4.055750 2.771056 2.211433 3.045689 1.097006 9 Si 3.599825 2.954969 1.929263 2.540947 2.816444 10 C 4.148016 3.563437 3.103099 4.065892 3.497346 11 H 5.043100 4.590843 4.069879 4.943341 4.485793 12 H 3.591199 3.261354 3.295058 4.312552 3.867146 13 H 4.652223 3.828038 3.323278 4.332048 3.205497 14 C 3.883551 3.871740 3.251265 3.493147 4.533849 15 H 4.919295 4.868188 4.149607 4.423676 5.261369 16 H 4.105720 4.152483 3.463286 3.351771 4.817964 17 H 3.447975 3.772820 3.592203 3.945157 4.976093 18 C 5.326529 4.490714 3.081163 3.277809 3.312342 19 C 5.855692 5.072481 3.595958 3.335366 3.891737 20 C 7.227933 6.389152 4.883609 4.571129 4.914640 21 C 8.045545 7.121002 5.618266 5.523349 5.399616 22 C 7.687442 6.735099 5.314833 5.497917 5.005648 23 C 6.410178 5.497913 4.158529 4.516918 4.002870 24 H 6.422844 5.527374 4.373901 4.961450 4.147062 25 H 8.539960 7.561978 6.196869 6.470962 5.753530 26 H 9.107693 8.166714 6.655781 6.508184 6.355986 27 H 7.792081 7.006593 5.528379 5.023775 5.612004 28 H 5.389913 4.741895 3.362715 2.823950 3.953309 29 C 1.502820 2.562584 3.294641 3.376527 4.759910 30 H 2.142935 3.268214 4.107010 3.999670 5.505632 31 H 2.168330 3.280488 3.986578 4.227952 5.454450 32 H 2.170118 2.756806 2.953025 2.802189 4.494158 33 H 1.090810 2.072530 3.536930 3.993558 4.510129 34 H 2.056278 1.092027 2.193252 2.910798 2.471925 6 7 8 9 10 6 H 0.000000 7 H 1.770102 0.000000 8 H 1.765442 1.769576 0.000000 9 Si 3.814673 2.973313 3.033500 0.000000 10 C 4.499861 3.826527 3.060937 1.893140 0.000000 11 H 5.526292 4.659316 4.058619 2.508594 1.096395 12 H 4.727125 4.444955 3.380670 2.489155 1.096166 13 H 4.171393 3.482544 2.503595 2.526809 1.095722 14 C 5.403535 4.713451 4.848402 1.895678 3.069890 15 H 6.216299 5.296008 5.480596 2.468902 3.290633 16 H 5.571521 4.922051 5.344713 2.530183 4.044472 17 H 5.770936 5.359358 5.187919 2.529553 3.245600 18 C 4.305862 2.783375 3.661206 1.899178 3.110490 19 C 4.680607 3.211312 4.535188 2.881190 4.429296 20 C 5.623846 4.034767 5.522329 4.196185 5.554737 21 C 6.179365 4.445031 5.782224 4.730607 5.685553 22 C 5.908776 4.147011 5.134183 4.213924 4.742119 23 C 5.015238 3.348147 4.052744 2.905798 3.357993 24 H 5.195855 3.678949 3.907429 3.036004 2.822809 25 H 6.646195 4.906670 5.725807 5.061439 5.268068 26 H 7.070258 5.350811 6.736821 5.817643 6.729030 27 H 6.189862 4.736915 6.337217 5.035353 6.532470 28 H 4.602226 3.454019 4.765019 2.994251 4.789392 29 C 5.047289 5.498413 5.169373 3.829796 4.706053 30 H 5.617409 6.259556 5.989347 4.858262 5.788724 31 H 5.870890 6.177455 5.717014 4.069315 4.663869 32 H 4.872395 5.050619 5.059601 3.321010 4.578728 33 H 4.548824 5.520724 4.602715 4.555362 4.791706 34 H 2.439576 3.560038 2.463188 3.655192 3.857454 11 12 13 14 15 11 H 0.000000 12 H 1.769512 0.000000 13 H 1.770297 1.767166 0.000000 14 C 3.220913 3.315677 4.042940 0.000000 15 H 3.071030 3.689212 4.267539 1.097185 0.000000 16 H 4.266278 4.302462 4.938930 1.096127 1.764995 17 H 3.419587 3.124822 4.294952 1.093885 1.769186 18 C 3.354860 4.055626 3.335561 3.033772 3.118277 19 C 4.696280 5.285820 4.689242 3.551779 3.686953 20 C 5.696735 6.498727 5.683949 4.823974 4.773482 21 C 5.673321 6.730825 5.648442 5.542771 5.315744 22 C 4.633263 5.829937 4.596205 5.235997 4.944980 23 C 3.333336 4.440116 3.292316 4.092024 3.906608 24 H 2.662550 3.912266 2.600948 4.311672 4.084477 25 H 5.037758 6.362539 4.993244 6.112485 5.732414 26 H 6.669345 7.787206 6.643875 6.575899 6.295279 27 H 6.705793 7.428707 6.698549 5.475097 5.467448 28 H 5.169757 5.483073 5.174142 3.344322 3.700487 29 C 5.400291 4.233407 5.449156 3.377402 4.411197 30 H 6.498126 5.287718 6.492986 4.349522 5.370389 31 H 5.190462 4.072584 5.530056 3.278442 4.166728 32 H 5.216853 4.354327 5.352585 2.718441 3.775158 33 H 5.683081 4.056536 5.210983 4.848316 5.841360 34 H 4.937573 3.491800 3.849674 4.814696 5.745965 16 17 18 19 20 16 H 0.000000 17 H 1.771420 0.000000 18 C 3.313890 4.011267 0.000000 19 C 3.380465 4.607575 1.408719 0.000000 20 C 4.611051 5.905846 2.448180 1.395211 0.000000 21 C 5.554809 6.609268 2.831770 2.417274 1.396617 22 C 5.522936 6.222160 2.446591 2.782010 2.412513 23 C 4.542470 5.004886 1.406314 2.402806 2.784353 24 H 4.979658 5.064434 2.163455 3.396683 3.871770 25 H 6.490901 7.049612 3.426203 3.869357 3.399902 26 H 6.537986 7.650750 3.918848 3.403712 2.158519 27 H 5.065613 6.546947 3.428374 2.155134 1.087332 28 H 2.877997 4.335663 2.167653 1.089191 2.140755 29 C 3.339047 2.813584 5.483858 5.810193 7.183212 30 H 4.133740 3.792476 6.423061 6.603083 7.940258 31 H 3.416328 2.420079 5.807028 6.261176 7.636831 32 H 2.425201 2.451046 4.755484 4.907210 6.251721 33 H 5.128086 4.278647 6.318343 6.911290 8.277061 34 H 5.187387 4.701440 5.077067 5.758966 7.003757 21 22 23 24 25 21 C 0.000000 22 C 1.395000 0.000000 23 C 2.418811 1.397139 0.000000 24 H 3.394793 2.142997 1.087616 0.000000 25 H 2.155917 1.087364 2.155925 2.460476 0.000000 26 H 1.087079 2.157468 3.405418 4.290797 2.486935 27 H 2.157483 3.399700 3.871667 4.959102 4.301042 28 H 3.394231 3.870976 3.398220 4.310817 4.958340 29 C 8.137187 7.925360 6.701351 6.843575 8.849275 30 H 8.982138 8.869059 7.689545 7.885741 9.823742 31 H 8.511347 8.201788 6.935403 6.975357 9.075868 32 H 7.280312 7.194183 6.057185 6.344920 8.168897 33 H 9.052125 8.628061 7.324255 7.238438 9.433719 34 H 7.610910 7.125316 5.902978 5.809997 7.860887 26 27 28 29 30 26 H 0.000000 27 H 2.488121 0.000000 28 H 4.289632 2.458030 0.000000 29 C 9.184181 7.637049 5.179857 0.000000 30 H 10.003734 8.287176 5.858759 1.098607 0.000000 31 H 9.569125 8.150124 5.717688 1.098616 1.758452 32 H 8.302402 6.644030 4.199763 1.092171 1.769344 33 H 10.115999 8.855596 6.468932 2.193924 2.485940 34 H 8.633060 7.663852 5.544774 3.490140 4.084757 31 32 33 34 31 H 0.000000 32 H 1.772808 0.000000 33 H 2.619392 3.101210 0.000000 34 H 4.137300 3.821997 2.290075 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1405176 0.3339729 0.3295582 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 981.0166873304 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000232 -0.000738 0.000556 Rot= 1.000000 0.000155 0.000014 0.000169 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) = -796.931318830 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 0.005904166 0.002559064 -0.006357784 2 6 -0.010945349 -0.002303662 0.010394556 3 6 0.010676132 -0.006616907 -0.005595765 4 1 -0.005729794 0.006530310 0.001493646 5 6 0.000153983 -0.000104791 0.000130117 6 1 -0.000058517 0.000008057 -0.000006805 7 1 -0.000023866 0.000002722 -0.000021465 8 1 -0.000022577 -0.000006549 -0.000022494 9 14 0.000047262 -0.000037847 0.000026024 10 6 0.000024846 -0.000085810 0.000006033 11 1 -0.000019064 0.000000714 -0.000020336 12 1 -0.000010371 0.000028802 -0.000023799 13 1 0.000041345 0.000074132 -0.000009696 14 6 -0.000040737 0.000054154 -0.000046531 15 1 0.000012845 -0.000028013 -0.000011803 16 1 0.000010686 -0.000002038 0.000026179 17 1 -0.000013841 -0.000013199 0.000057057 18 6 -0.000005295 0.000002165 -0.000026315 19 6 -0.000029229 -0.000028935 -0.000035903 20 6 0.000014128 -0.000003326 0.000023291 21 6 0.000007821 0.000049756 -0.000004445 22 6 -0.000041160 -0.000023797 -0.000019441 23 6 0.000020756 0.000001442 0.000061428 24 1 0.000021041 -0.000045803 0.000010497 25 1 0.000008911 -0.000009466 -0.000005562 26 1 0.000004222 -0.000012005 -0.000004677 27 1 0.000001028 -0.000001441 0.000000830 28 1 -0.000021921 0.000005250 0.000027416 29 6 0.000117226 0.000103483 0.000078043 30 1 -0.000021881 -0.000023290 -0.000018700 31 1 -0.000047576 -0.000023091 -0.000048029 32 1 -0.000048125 -0.000054754 -0.000063047 33 1 -0.000052414 0.000002362 -0.000010969 34 1 0.000065320 0.000002308 0.000018450 ------------------------------------------------------------------- Cartesian Forces: Max 0.010945349 RMS 0.002388554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006797336 RMS 0.000819875 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= -1.24D-05 DEPred=-1.58D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 2.9367D-01 2.3681D-01 Trust test= 7.85D-01 RLast= 7.89D-02 DXMaxT set to 2.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00056 0.00091 0.00123 0.00238 0.00270 Eigenvalues --- 0.00383 0.01074 0.01258 0.01775 0.02004 Eigenvalues --- 0.02062 0.02139 0.02173 0.02290 0.02384 Eigenvalues --- 0.02403 0.02512 0.02591 0.02915 0.03059 Eigenvalues --- 0.03321 0.03725 0.03936 0.04341 0.04619 Eigenvalues --- 0.04839 0.05203 0.05263 0.05400 0.05471 Eigenvalues --- 0.06658 0.06908 0.08500 0.09185 0.11317 Eigenvalues --- 0.12104 0.12536 0.13001 0.13299 0.13424 Eigenvalues --- 0.13614 0.13868 0.14338 0.14435 0.14746 Eigenvalues --- 0.15066 0.15471 0.15785 0.15936 0.15999 Eigenvalues --- 0.16035 0.16114 0.16321 0.16713 0.16897 Eigenvalues --- 0.17116 0.18639 0.19602 0.19829 0.20010 Eigenvalues --- 0.21423 0.21793 0.22005 0.23338 0.27540 Eigenvalues --- 0.30755 0.32591 0.33493 0.33573 0.33784 Eigenvalues --- 0.33895 0.33997 0.34075 0.34117 0.34267 Eigenvalues --- 0.34323 0.34360 0.34522 0.34692 0.34746 Eigenvalues --- 0.34803 0.34927 0.35127 0.35131 0.35160 Eigenvalues --- 0.35189 0.35292 0.35406 0.39388 0.41504 Eigenvalues --- 0.41732 0.45509 0.45787 0.46707 0.59917 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.60836474D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81900 0.18100 Iteration 1 RMS(Cart)= 0.01709557 RMS(Int)= 0.00005712 Iteration 2 RMS(Cart)= 0.00010249 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53472 0.00009 -0.00004 0.00020 0.00016 2.53488 R2 2.83992 -0.00002 0.00017 -0.00037 -0.00020 2.83972 R3 2.06133 0.00003 0.00000 0.00015 0.00016 2.06149 R4 2.87551 0.00014 0.00018 0.00004 0.00022 2.87573 R5 2.06363 0.00001 0.00000 0.00008 0.00008 2.06371 R6 2.08312 0.00000 0.00000 -0.00011 -0.00010 2.08301 R7 2.94297 0.00014 -0.00011 0.00076 0.00065 2.94363 R8 3.64578 0.00000 -0.00022 -0.00014 -0.00036 3.64542 R9 2.07392 -0.00003 0.00000 -0.00011 -0.00011 2.07381 R10 2.06703 -0.00003 0.00008 -0.00010 -0.00002 2.06702 R11 2.07304 0.00001 -0.00003 0.00000 -0.00003 2.07301 R12 3.57752 -0.00006 0.00007 -0.00028 -0.00021 3.57730 R13 3.58231 0.00003 0.00000 0.00015 0.00015 3.58246 R14 3.58893 -0.00002 -0.00015 0.00007 -0.00008 3.58885 R15 2.07189 0.00000 0.00000 -0.00001 -0.00001 2.07188 R16 2.07145 0.00002 -0.00001 0.00008 0.00008 2.07153 R17 2.07061 -0.00005 -0.00008 -0.00007 -0.00015 2.07046 R18 2.07338 -0.00003 0.00001 -0.00011 -0.00010 2.07328 R19 2.07138 0.00000 -0.00001 -0.00005 -0.00006 2.07132 R20 2.06714 -0.00001 -0.00010 0.00013 0.00004 2.06718 R21 2.66209 -0.00004 -0.00004 -0.00002 -0.00006 2.66203 R22 2.65755 0.00006 0.00005 0.00017 0.00021 2.65776 R23 2.63657 0.00001 0.00005 0.00000 0.00005 2.63661 R24 2.05827 -0.00002 -0.00005 0.00003 -0.00003 2.05825 R25 2.63922 -0.00002 -0.00006 -0.00002 -0.00008 2.63914 R26 2.05476 0.00000 0.00001 -0.00002 0.00000 2.05476 R27 2.63617 0.00003 0.00006 0.00005 0.00010 2.63627 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.64021 -0.00002 -0.00005 -0.00004 -0.00008 2.64013 R30 2.05482 0.00000 -0.00001 0.00001 0.00000 2.05482 R31 2.05530 0.00002 0.00000 0.00006 0.00007 2.05537 R32 2.07607 0.00001 0.00001 0.00010 0.00011 2.07617 R33 2.07608 0.00002 0.00001 -0.00002 -0.00001 2.07607 R34 2.06390 -0.00010 -0.00006 -0.00031 -0.00037 2.06354 A1 2.24261 0.00011 0.00051 -0.00003 0.00048 2.24309 A2 2.03358 -0.00003 -0.00017 0.00010 -0.00007 2.03351 A3 2.00020 -0.00009 -0.00035 -0.00022 -0.00057 1.99963 A4 2.29408 0.00030 0.00014 0.00062 0.00076 2.29484 A5 2.00659 0.00036 -0.00015 -0.00001 -0.00016 2.00642 A6 1.97348 -0.00027 -0.00008 -0.00070 -0.00078 1.97270 A7 1.91265 0.00010 -0.00003 0.00035 0.00032 1.91297 A8 1.87746 0.00099 0.00006 -0.00005 0.00001 1.87747 A9 2.04755 -0.00069 -0.00004 0.00028 0.00024 2.04779 A10 1.79976 0.00238 -0.00009 -0.00030 -0.00039 1.79936 A11 1.93604 -0.00194 0.00040 0.00008 0.00049 1.93652 A12 1.87239 -0.00032 -0.00033 -0.00047 -0.00080 1.87159 A13 1.92675 -0.00004 -0.00002 -0.00013 -0.00015 1.92660 A14 1.95363 0.00001 -0.00019 0.00022 0.00003 1.95366 A15 1.94900 -0.00003 0.00019 -0.00051 -0.00032 1.94867 A16 1.88078 0.00003 -0.00007 0.00038 0.00031 1.88109 A17 1.86964 0.00001 0.00002 -0.00028 -0.00026 1.86938 A18 1.88054 0.00002 0.00007 0.00034 0.00041 1.88095 A19 1.89446 -0.00007 -0.00012 -0.00028 -0.00039 1.89406 A20 2.03199 0.00004 0.00029 -0.00012 0.00017 2.03216 A21 1.87066 0.00004 -0.00015 0.00023 0.00007 1.87073 A22 1.88916 0.00002 0.00055 -0.00118 -0.00064 1.88852 A23 1.92355 0.00002 -0.00010 0.00111 0.00101 1.92456 A24 1.85273 -0.00005 -0.00049 0.00038 -0.00012 1.85262 A25 1.94230 0.00002 -0.00005 -0.00018 -0.00023 1.94207 A26 1.91751 -0.00003 0.00042 -0.00100 -0.00058 1.91693 A27 1.96677 -0.00008 -0.00026 0.00069 0.00043 1.96720 A28 1.87829 0.00000 0.00007 -0.00024 -0.00017 1.87812 A29 1.88005 0.00003 -0.00009 0.00022 0.00014 1.88019 A30 1.87550 0.00007 -0.00009 0.00050 0.00041 1.87591 A31 1.88815 -0.00003 0.00010 -0.00064 -0.00054 1.88761 A32 1.96777 0.00000 -0.00025 0.00089 0.00064 1.96840 A33 1.96907 0.00000 -0.00014 -0.00003 -0.00017 1.96891 A34 1.87040 0.00001 -0.00012 0.00019 0.00008 1.87047 A35 1.87964 0.00000 0.00008 -0.00032 -0.00025 1.87940 A36 1.88443 0.00003 0.00034 -0.00013 0.00021 1.88464 A37 2.10185 -0.00009 0.00004 -0.00165 -0.00161 2.10024 A38 2.13558 0.00009 -0.00006 0.00170 0.00165 2.13723 A39 2.04557 0.00000 0.00001 -0.00004 -0.00003 2.04554 A40 2.12314 0.00001 -0.00004 0.00014 0.00010 2.12324 A41 2.09196 -0.00002 -0.00002 -0.00008 -0.00010 2.09186 A42 2.06808 0.00000 0.00006 -0.00006 0.00000 2.06808 A43 2.09365 0.00000 0.00003 -0.00009 -0.00007 2.09358 A44 2.09388 0.00000 -0.00002 0.00002 0.00000 2.09388 A45 2.09566 0.00000 0.00000 0.00007 0.00006 2.09572 A46 2.08711 0.00000 0.00001 -0.00001 0.00000 2.08711 A47 2.09770 0.00000 -0.00003 0.00009 0.00006 2.09776 A48 2.09837 0.00000 0.00002 -0.00008 -0.00006 2.09831 A49 2.09547 0.00001 -0.00004 0.00013 0.00009 2.09556 A50 2.09543 -0.00001 -0.00001 -0.00005 -0.00006 2.09537 A51 2.09229 0.00000 0.00005 -0.00008 -0.00003 2.09226 A52 2.12143 -0.00002 0.00003 -0.00013 -0.00010 2.12133 A53 2.09077 0.00003 -0.00012 0.00044 0.00032 2.09109 A54 2.07099 -0.00001 0.00009 -0.00031 -0.00022 2.07077 A55 1.91903 -0.00006 -0.00018 -0.00049 -0.00067 1.91836 A56 1.95453 -0.00002 -0.00023 0.00016 -0.00008 1.95445 A57 1.96412 0.00002 0.00037 -0.00019 0.00018 1.96430 A58 1.85561 -0.00001 -0.00007 -0.00020 -0.00028 1.85534 A59 1.88025 0.00002 -0.00005 0.00036 0.00031 1.88055 A60 1.88561 0.00004 0.00015 0.00039 0.00054 1.88615 D1 0.22913 -0.00165 0.00078 0.00201 0.00280 0.23193 D2 -3.06891 0.00179 -0.00001 0.00109 0.00107 -3.06784 D3 -3.04533 -0.00168 0.00068 0.00049 0.00117 -3.04416 D4 -0.06019 0.00176 -0.00011 -0.00044 -0.00055 -0.06074 D5 2.13242 0.00000 -0.00047 -0.00526 -0.00573 2.12670 D6 -2.09188 -0.00006 -0.00082 -0.00573 -0.00655 -2.09843 D7 0.03641 0.00000 -0.00052 -0.00525 -0.00577 0.03064 D8 -0.87842 0.00003 -0.00038 -0.00378 -0.00416 -0.88257 D9 1.18047 -0.00003 -0.00073 -0.00425 -0.00499 1.17548 D10 -2.97443 0.00003 -0.00043 -0.00377 -0.00420 -2.97863 D11 -1.22173 0.00680 0.00000 0.00000 0.00000 -1.22173 D12 3.11663 0.00348 0.00009 0.00022 0.00030 3.11693 D13 1.00572 0.00358 0.00051 0.00068 0.00119 1.00691 D14 2.07399 0.00337 0.00079 0.00087 0.00166 2.07566 D15 0.12917 0.00004 0.00088 0.00108 0.00196 0.13113 D16 -1.98174 0.00014 0.00130 0.00155 0.00285 -1.97889 D17 0.97356 0.00066 -0.00061 0.00283 0.00222 0.97579 D18 3.06860 0.00068 -0.00084 0.00338 0.00254 3.07114 D19 -1.10442 0.00069 -0.00075 0.00361 0.00286 -1.10156 D20 -1.04711 -0.00097 -0.00056 0.00260 0.00204 -1.04507 D21 1.04793 -0.00095 -0.00079 0.00314 0.00235 1.05028 D22 -3.12509 -0.00093 -0.00070 0.00337 0.00267 -3.12242 D23 -3.09205 0.00024 -0.00084 0.00285 0.00201 -3.09004 D24 -0.99701 0.00026 -0.00106 0.00339 0.00233 -0.99469 D25 1.11315 0.00027 -0.00097 0.00362 0.00265 1.11580 D26 0.96040 0.00097 -0.00006 0.01093 0.01087 0.97127 D27 -1.17534 0.00097 -0.00090 0.01280 0.01190 -1.16344 D28 3.03772 0.00098 -0.00033 0.01222 0.01189 3.04961 D29 -3.10666 -0.00130 0.00024 0.01175 0.01199 -3.09468 D30 1.04078 -0.00129 -0.00060 0.01362 0.01302 1.05380 D31 -1.02934 -0.00129 -0.00003 0.01304 0.01301 -1.01633 D32 -1.15316 0.00038 0.00015 0.01118 0.01133 -1.14182 D33 2.99429 0.00038 -0.00068 0.01305 0.01237 3.00665 D34 0.92417 0.00039 -0.00012 0.01247 0.01235 0.93652 D35 -3.13934 0.00001 -0.00111 0.00900 0.00789 -3.13145 D36 -1.06088 0.00001 -0.00079 0.00795 0.00716 -1.05371 D37 1.02982 0.00001 -0.00078 0.00835 0.00757 1.03739 D38 -0.91906 0.00003 -0.00047 0.00788 0.00741 -0.91164 D39 1.15941 0.00002 -0.00014 0.00683 0.00669 1.16610 D40 -3.03308 0.00003 -0.00014 0.00723 0.00709 -3.02599 D41 1.10010 -0.00001 -0.00080 0.00826 0.00746 1.10756 D42 -3.10462 -0.00002 -0.00048 0.00721 0.00674 -3.09788 D43 -1.01392 -0.00001 -0.00047 0.00761 0.00714 -1.00678 D44 -2.98662 -0.00003 0.00282 -0.00615 -0.00333 -2.98995 D45 -0.92138 -0.00004 0.00259 -0.00580 -0.00320 -0.92458 D46 1.21906 -0.00001 0.00274 -0.00531 -0.00257 1.21650 D47 1.15805 0.00002 0.00234 -0.00476 -0.00242 1.15563 D48 -3.05989 0.00001 0.00211 -0.00441 -0.00230 -3.06219 D49 -0.91945 0.00005 0.00226 -0.00392 -0.00166 -0.92111 D50 -0.90677 0.00002 0.00244 -0.00566 -0.00322 -0.90999 D51 1.15847 0.00000 0.00221 -0.00530 -0.00309 1.15538 D52 -2.98427 0.00004 0.00236 -0.00482 -0.00245 -2.98673 D53 1.09018 0.00006 0.00490 0.00961 0.01451 1.10469 D54 -2.07227 0.00005 0.00451 0.01027 0.01478 -2.05749 D55 -3.13454 0.00001 0.00461 0.01002 0.01463 -3.11991 D56 -0.01381 0.00000 0.00423 0.01068 0.01490 0.00110 D57 -1.09261 0.00002 0.00493 0.00940 0.01433 -1.07828 D58 2.02812 0.00000 0.00454 0.01006 0.01460 2.04272 D59 3.12275 -0.00002 -0.00048 0.00034 -0.00014 3.12261 D60 -0.01948 0.00000 0.00005 0.00048 0.00053 -0.01894 D61 0.00097 -0.00001 -0.00011 -0.00031 -0.00042 0.00055 D62 -3.14126 0.00001 0.00042 -0.00016 0.00026 -3.14100 D63 -3.11993 0.00002 0.00044 -0.00021 0.00022 -3.11970 D64 0.02003 0.00003 0.00053 -0.00033 0.00020 0.02023 D65 0.00144 0.00001 0.00006 0.00041 0.00047 0.00191 D66 3.14140 0.00002 0.00015 0.00029 0.00044 -3.14135 D67 -0.00226 0.00000 0.00002 -0.00004 -0.00002 -0.00227 D68 3.14061 0.00001 0.00024 -0.00010 0.00014 3.14075 D69 3.13996 -0.00002 -0.00050 -0.00018 -0.00068 3.13928 D70 -0.00035 -0.00001 -0.00029 -0.00024 -0.00053 -0.00088 D71 0.00112 0.00001 0.00012 0.00030 0.00042 0.00154 D72 -3.14014 0.00000 0.00002 0.00010 0.00012 -3.14002 D73 3.14143 0.00000 -0.00009 0.00036 0.00026 -3.14149 D74 0.00017 -0.00001 -0.00020 0.00016 -0.00004 0.00014 D75 0.00125 -0.00001 -0.00017 -0.00020 -0.00037 0.00087 D76 -3.14115 -0.00001 -0.00017 -0.00004 -0.00021 -3.14137 D77 -3.14068 0.00000 -0.00006 -0.00001 -0.00007 -3.14075 D78 0.00010 0.00000 -0.00007 0.00016 0.00009 0.00019 D79 -0.00257 0.00000 0.00008 -0.00016 -0.00008 -0.00265 D80 3.14064 -0.00001 -0.00001 -0.00004 -0.00006 3.14059 D81 3.13983 0.00000 0.00008 -0.00032 -0.00024 3.13959 D82 -0.00014 -0.00001 -0.00001 -0.00021 -0.00021 -0.00036 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.057211 0.001800 NO RMS Displacement 0.017109 0.001200 NO Predicted change in Energy=-3.375402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083578 0.283481 -0.050768 2 6 0 1.068126 -0.296145 0.652121 3 6 0 1.991446 0.248891 1.732033 4 1 0 2.702280 0.962997 1.285048 5 6 0 2.910644 -0.919071 2.198260 6 1 0 3.448264 -1.347302 1.342749 7 1 0 3.654682 -0.587146 2.928103 8 1 0 2.332380 -1.731456 2.655455 9 14 0 1.167067 0.992152 3.309777 10 6 0 0.027218 -0.316478 4.065941 11 1 0 -0.474505 0.063798 4.963569 12 1 0 -0.749784 -0.594590 3.344422 13 1 0 0.560624 -1.232073 4.344496 14 6 0 0.164332 2.582790 3.068363 15 1 0 -0.107965 2.968785 4.058596 16 1 0 0.732773 3.369724 2.559413 17 1 0 -0.761613 2.419643 2.509226 18 6 0 2.563852 1.427010 4.520812 19 6 0 3.522233 2.401933 4.181065 20 6 0 4.546555 2.758752 5.058635 21 6 0 4.637438 2.146027 6.310324 22 6 0 3.700856 1.177711 6.672751 23 6 0 2.680262 0.824683 5.786390 24 1 0 1.963121 0.066325 6.092314 25 1 0 3.764229 0.695883 7.645473 26 1 0 5.433070 2.422115 6.997693 27 1 0 5.272306 3.514413 4.767864 28 1 0 3.472577 2.896431 3.211885 29 6 0 -0.240876 1.745324 -0.176820 30 1 0 -0.208342 2.046146 -1.232997 31 1 0 -1.255379 1.973448 0.177709 32 1 0 0.459825 2.378511 0.371363 33 1 0 -0.492821 -0.367539 -0.709543 34 1 0 1.146132 -1.378527 0.529738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341400 0.000000 3 C 2.611424 1.521773 0.000000 4 H 3.017242 2.157891 1.102283 0.000000 5 C 3.807435 2.484643 1.557699 2.102273 0.000000 6 H 3.990296 2.692017 2.195835 2.428436 1.097413 7 H 4.731221 3.457607 2.212668 2.451457 1.093819 8 H 4.054716 2.769801 2.211496 3.045474 1.096989 9 Si 3.601309 2.955103 1.929071 2.541113 2.815725 10 C 4.160579 3.569043 3.102412 4.065265 3.487907 11 H 5.050078 4.593239 4.069152 4.942877 4.480200 12 H 3.604555 3.262262 3.290228 4.310899 3.849378 13 H 4.673631 3.842805 3.326480 4.331887 3.197952 14 C 3.875864 3.865661 3.251340 3.499303 4.534572 15 H 4.912680 4.862821 4.149488 4.428683 5.261966 16 H 4.093824 4.145940 3.465316 3.360848 4.823620 17 H 3.439638 3.764610 3.591035 3.952087 4.972845 18 C 5.325295 4.491462 3.081056 3.271794 3.319429 19 C 5.849838 5.075009 3.602313 3.336132 3.915945 20 C 7.221574 6.391340 4.888177 4.567936 4.938050 21 C 8.041780 7.121759 5.617931 5.513419 5.411628 22 C 7.687006 6.734352 5.309942 5.483666 5.004198 23 C 6.411559 5.496904 4.152568 4.503521 3.996053 24 H 6.427853 5.525224 4.364194 4.945724 4.127041 25 H 8.541042 7.560427 6.189616 6.453998 5.745330 26 H 9.103386 8.167494 6.655438 6.497734 6.368730 27 H 7.783382 7.009623 5.535698 5.024417 5.642349 28 H 5.381239 4.746190 3.375379 2.836234 3.987639 29 C 1.502713 2.562855 3.296406 3.378056 4.761521 30 H 2.142399 3.266401 4.106166 3.998186 5.504009 31 H 2.168178 3.282498 3.991477 4.232054 5.459399 32 H 2.170002 2.757288 2.955092 2.804837 4.496456 33 H 1.090892 2.072627 3.537352 3.994671 4.510330 34 H 2.056278 1.092069 2.192842 2.911156 2.471551 6 7 8 9 10 6 H 0.000000 7 H 1.770253 0.000000 8 H 1.765210 1.769820 0.000000 9 Si 3.813936 2.971210 3.033831 0.000000 10 C 4.492430 3.811356 3.050476 1.893027 0.000000 11 H 5.521744 4.649412 4.053261 2.508311 1.096390 12 H 4.711357 4.424105 3.356617 2.488628 1.096206 13 H 4.166801 3.463423 2.498272 2.526974 1.095641 14 C 5.404404 4.717066 4.845992 1.895755 3.069155 15 H 6.217009 5.299073 5.478718 2.468505 3.288051 16 H 5.577140 4.932576 5.346961 2.530712 4.044195 17 H 5.768329 5.359096 5.179363 2.529510 3.245301 18 C 4.310345 2.789884 3.675465 1.899135 3.111457 19 C 4.703007 3.243771 4.563785 2.879832 4.429237 20 C 5.645683 4.065666 5.553360 4.195273 5.555797 21 C 6.188238 4.458190 5.805707 4.730558 5.688173 22 C 5.903254 4.139956 5.145351 4.214749 4.745911 23 C 5.005327 3.333551 4.056800 2.907132 3.361671 24 H 5.173235 3.647003 3.896199 3.038646 2.828506 25 H 6.633157 4.889963 5.730833 5.062735 5.272871 26 H 7.079997 5.364688 6.761765 5.817585 6.731886 27 H 6.220516 4.777469 6.373741 5.033965 6.532944 28 H 4.637190 3.499858 4.798646 2.991862 4.787765 29 C 5.048087 5.500577 5.170244 3.834831 4.724820 30 H 5.614333 6.258750 5.987120 4.862042 5.806568 31 H 5.874433 6.183043 5.721674 4.079343 4.691180 32 H 4.874017 5.053628 5.061162 3.325126 4.593476 33 H 4.550164 5.521095 4.600570 4.556196 4.803988 34 H 2.441675 3.559672 2.459759 3.653653 3.858063 11 12 13 14 15 11 H 0.000000 12 H 1.769432 0.000000 13 H 1.770318 1.767400 0.000000 14 C 3.216401 3.317764 4.042121 0.000000 15 H 3.064682 3.690477 4.263328 1.097132 0.000000 16 H 4.262233 4.304649 4.938896 1.096093 1.764976 17 H 3.414123 3.127826 4.295528 1.093904 1.769000 18 C 3.359463 4.055976 3.333877 3.033667 3.119187 19 C 4.696073 5.284813 4.690825 3.542078 3.676230 20 C 5.699373 6.498818 5.685449 4.816225 4.765370 21 C 5.681671 6.732735 5.647695 5.541638 5.316584 22 C 4.647122 5.833268 4.592264 5.241456 4.954682 23 C 3.347915 4.443283 3.286666 4.099819 3.918758 24 H 2.686278 3.917597 2.589923 4.325796 4.104837 25 H 5.055591 6.367155 4.987640 6.121242 5.746796 26 H 6.678230 7.789389 6.643288 6.574576 6.296047 27 H 6.706033 7.428032 6.701367 5.463298 5.454181 28 H 5.164461 5.480249 5.177531 3.326177 3.680005 29 C 5.413475 4.258325 5.472623 3.375908 4.410586 30 H 6.511373 5.312196 6.515095 4.350698 5.372364 31 H 5.211620 4.108348 5.561956 3.277615 4.167558 32 H 5.226779 4.375108 5.369569 2.720819 3.777102 33 H 5.689515 4.068442 5.234547 4.838271 5.832180 34 H 4.936154 3.483031 3.862208 4.806307 5.738007 16 17 18 19 20 16 H 0.000000 17 H 1.771542 0.000000 18 C 3.312714 4.011300 0.000000 19 C 3.368600 4.598555 1.408686 0.000000 20 C 4.600470 5.898401 2.448244 1.395236 0.000000 21 C 5.550961 6.608553 2.831801 2.417212 1.396573 22 C 5.525756 6.228240 2.446582 2.781927 2.412523 23 C 4.547893 5.013005 1.406427 2.402853 2.784475 24 H 4.990750 5.079449 2.163784 3.396876 3.871923 25 H 6.496703 7.059436 3.426216 3.869275 3.399882 26 H 6.533688 7.649866 3.918875 3.403688 2.158513 27 H 5.050301 6.535147 3.428412 2.155156 1.087330 28 H 2.855915 4.318498 2.167550 1.089177 2.140764 29 C 3.327708 2.817928 5.480472 5.795109 7.166346 30 H 4.125522 3.801295 6.416753 6.584516 7.918427 31 H 3.402184 2.424638 5.809275 6.247883 7.622505 32 H 2.417554 2.462532 4.748707 4.888019 6.230286 33 H 5.114224 4.266276 6.318249 6.907148 8.272901 34 H 5.180380 4.688706 5.080319 5.768009 7.013620 21 22 23 24 25 21 C 0.000000 22 C 1.395054 0.000000 23 C 2.418883 1.397095 0.000000 24 H 3.394799 2.142850 1.087652 0.000000 25 H 2.155930 1.087365 2.155867 2.460211 0.000000 26 H 1.087074 2.157474 3.405436 4.290688 2.486871 27 H 2.157480 3.399739 3.871787 4.959252 4.301051 28 H 3.394162 3.870879 3.398232 4.311013 4.958244 29 C 8.126595 7.923134 6.703768 6.854100 8.850450 30 H 8.966229 8.862103 7.688161 7.892727 9.819968 31 H 8.506706 8.208717 6.947391 6.998458 9.088242 32 H 7.264831 7.187050 6.055349 6.351015 8.164742 33 H 9.050752 8.629773 7.327142 7.244664 9.437141 34 H 7.617538 7.127241 5.902549 5.804939 7.860744 26 27 28 29 30 26 H 0.000000 27 H 2.488192 0.000000 28 H 4.289621 2.458047 0.000000 29 C 9.171987 7.614115 5.157335 0.000000 30 H 9.985547 8.258550 5.833449 1.098664 0.000000 31 H 9.562889 8.127408 5.693127 1.098611 1.758312 32 H 8.285127 6.616606 4.172947 1.091976 1.769431 33 H 10.114339 8.849194 6.461848 2.193504 2.486123 34 H 8.640438 7.676450 5.557115 3.490196 4.082919 31 32 33 34 31 H 0.000000 32 H 1.772992 0.000000 33 H 2.617046 3.101077 0.000000 34 H 4.138468 3.822491 2.289996 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1366754 0.3344418 0.3293762 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9072348398 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000823 -0.001378 0.001082 Rot= 1.000000 -0.000047 -0.000168 -0.000344 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) = -796.931321882 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 0.006026470 0.002435290 -0.006367873 2 6 -0.011043203 -0.002327727 0.010489628 3 6 0.010651595 -0.006818582 -0.005653095 4 1 -0.005693791 0.006636542 0.001511500 5 6 -0.000018668 -0.000046730 0.000041498 6 1 0.000001663 0.000020815 -0.000012139 7 1 -0.000001629 0.000023526 0.000004641 8 1 0.000024267 0.000005789 -0.000005672 9 14 0.000027994 0.000076313 -0.000002072 10 6 -0.000010462 -0.000035014 0.000013256 11 1 0.000011501 -0.000001034 -0.000005775 12 1 -0.000006983 -0.000001552 -0.000007273 13 1 0.000014853 0.000023022 -0.000018580 14 6 -0.000004635 -0.000003563 -0.000018953 15 1 -0.000003185 0.000003301 0.000022244 16 1 -0.000007509 -0.000004513 0.000029649 17 1 0.000001070 -0.000026022 -0.000002704 18 6 0.000014799 -0.000031407 -0.000014777 19 6 -0.000003829 -0.000009576 -0.000008665 20 6 0.000001776 -0.000008769 0.000004979 21 6 0.000001465 0.000011249 -0.000001670 22 6 -0.000004902 -0.000009306 -0.000002149 23 6 -0.000012800 0.000004164 -0.000005790 24 1 -0.000002352 -0.000011618 -0.000018580 25 1 0.000006910 -0.000009466 -0.000006361 26 1 0.000004527 -0.000004450 -0.000002655 27 1 0.000002322 0.000001132 0.000004996 28 1 -0.000010677 -0.000002025 0.000016218 29 6 0.000001703 0.000054878 0.000000285 30 1 -0.000001088 0.000012482 0.000005343 31 1 -0.000008138 -0.000007979 0.000002982 32 1 0.000011931 0.000026645 0.000007839 33 1 -0.000005628 0.000003439 0.000018531 34 1 0.000034632 0.000020746 -0.000018806 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043203 RMS 0.002406862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006811592 RMS 0.000820896 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= -3.05D-06 DEPred=-3.38D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 3.9827D-01 1.7512D-01 Trust test= 9.04D-01 RLast= 5.84D-02 DXMaxT set to 2.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00058 0.00089 0.00135 0.00235 0.00274 Eigenvalues --- 0.00399 0.01067 0.01257 0.01777 0.02004 Eigenvalues --- 0.02058 0.02139 0.02173 0.02288 0.02383 Eigenvalues --- 0.02404 0.02510 0.02532 0.02895 0.03061 Eigenvalues --- 0.03224 0.03716 0.03917 0.04340 0.04606 Eigenvalues --- 0.04925 0.05226 0.05271 0.05404 0.05547 Eigenvalues --- 0.06645 0.06908 0.08334 0.09236 0.11358 Eigenvalues --- 0.12023 0.12563 0.12986 0.13292 0.13443 Eigenvalues --- 0.13615 0.14039 0.14319 0.14460 0.14558 Eigenvalues --- 0.15050 0.15553 0.15746 0.15931 0.16013 Eigenvalues --- 0.16035 0.16129 0.16322 0.16796 0.16898 Eigenvalues --- 0.17201 0.18638 0.19614 0.19847 0.20022 Eigenvalues --- 0.21486 0.21809 0.22024 0.23379 0.27589 Eigenvalues --- 0.30351 0.32675 0.33495 0.33550 0.33811 Eigenvalues --- 0.33899 0.33991 0.34074 0.34114 0.34249 Eigenvalues --- 0.34349 0.34360 0.34522 0.34693 0.34746 Eigenvalues --- 0.34814 0.34934 0.35127 0.35132 0.35159 Eigenvalues --- 0.35189 0.35288 0.35425 0.39100 0.41504 Eigenvalues --- 0.41788 0.45536 0.45792 0.46709 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: 4 3 2 RFO step: Lambda=-3.94498839D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90630 0.08448 0.00922 Iteration 1 RMS(Cart)= 0.00255807 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53488 -0.00004 -0.00002 -0.00002 -0.00003 2.53485 R2 2.83972 0.00006 0.00003 0.00011 0.00014 2.83986 R3 2.06149 -0.00001 -0.00001 0.00001 -0.00001 2.06148 R4 2.87573 0.00002 -0.00001 0.00010 0.00008 2.87582 R5 2.06371 -0.00001 -0.00001 -0.00001 -0.00002 2.06370 R6 2.08301 0.00001 0.00001 0.00001 0.00002 2.08303 R7 2.94363 0.00002 -0.00007 0.00010 0.00003 2.94366 R8 3.64542 -0.00002 0.00002 0.00003 0.00005 3.64547 R9 2.07381 0.00000 0.00001 -0.00001 0.00000 2.07381 R10 2.06702 0.00001 0.00001 -0.00001 0.00000 2.06702 R11 2.07301 -0.00001 0.00000 -0.00003 -0.00003 2.07298 R12 3.57730 -0.00001 0.00002 0.00005 0.00008 3.57738 R13 3.58246 -0.00002 -0.00001 -0.00018 -0.00020 3.58226 R14 3.58885 -0.00004 0.00000 -0.00019 -0.00019 3.58865 R15 2.07188 -0.00001 0.00000 -0.00002 -0.00001 2.07186 R16 2.07153 0.00001 -0.00001 0.00002 0.00002 2.07155 R17 2.07046 -0.00002 0.00001 -0.00006 -0.00005 2.07041 R18 2.07328 0.00002 0.00001 0.00003 0.00004 2.07332 R19 2.07132 -0.00002 0.00001 -0.00003 -0.00003 2.07129 R20 2.06718 0.00001 -0.00001 -0.00002 -0.00003 2.06715 R21 2.66203 -0.00002 0.00000 -0.00006 -0.00005 2.66198 R22 2.65776 -0.00003 -0.00002 -0.00002 -0.00003 2.65773 R23 2.63661 0.00000 0.00000 0.00002 0.00002 2.63663 R24 2.05825 -0.00001 0.00000 -0.00004 -0.00004 2.05821 R25 2.63914 0.00000 0.00000 -0.00001 0.00000 2.63914 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63627 0.00001 -0.00001 0.00003 0.00003 2.63630 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64013 0.00000 0.00001 -0.00003 -0.00002 2.64010 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05537 0.00000 -0.00001 0.00000 -0.00001 2.05536 R32 2.07617 0.00000 -0.00001 0.00000 0.00000 2.07617 R33 2.07607 0.00000 0.00000 0.00004 0.00004 2.07611 R34 2.06354 0.00002 0.00003 0.00000 0.00004 2.06357 A1 2.24309 -0.00004 -0.00002 -0.00026 -0.00027 2.24281 A2 2.03351 0.00001 0.00000 0.00011 0.00010 2.03361 A3 1.99963 0.00002 0.00004 0.00005 0.00009 1.99972 A4 2.29484 0.00003 -0.00006 -0.00040 -0.00047 2.29437 A5 2.00642 0.00045 0.00001 0.00033 0.00034 2.00676 A6 1.97270 -0.00008 0.00007 0.00002 0.00009 1.97279 A7 1.91297 0.00013 -0.00003 0.00017 0.00014 1.91311 A8 1.87747 0.00103 0.00000 0.00043 0.00043 1.87790 A9 2.04779 -0.00074 -0.00002 -0.00101 -0.00103 2.04676 A10 1.79936 0.00235 0.00003 0.00004 0.00007 1.79944 A11 1.93652 -0.00198 -0.00003 0.00048 0.00045 1.93698 A12 1.87159 -0.00026 0.00006 0.00001 0.00007 1.87165 A13 1.92660 -0.00002 0.00001 -0.00014 -0.00013 1.92647 A14 1.95366 -0.00003 -0.00001 -0.00023 -0.00024 1.95342 A15 1.94867 0.00003 0.00004 0.00022 0.00026 1.94894 A16 1.88109 0.00002 -0.00003 0.00012 0.00009 1.88118 A17 1.86938 0.00000 0.00003 0.00004 0.00006 1.86944 A18 1.88095 0.00000 -0.00003 0.00000 -0.00004 1.88092 A19 1.89406 -0.00002 0.00003 -0.00058 -0.00055 1.89351 A20 2.03216 0.00001 0.00000 0.00020 0.00020 2.03236 A21 1.87073 0.00001 -0.00001 0.00057 0.00055 1.87128 A22 1.88852 0.00000 0.00009 -0.00013 -0.00004 1.88848 A23 1.92456 -0.00001 -0.00010 -0.00029 -0.00039 1.92416 A24 1.85262 0.00001 -0.00001 0.00023 0.00022 1.85284 A25 1.94207 -0.00001 0.00002 0.00014 0.00016 1.94223 A26 1.91693 0.00001 0.00008 -0.00003 0.00004 1.91698 A27 1.96720 -0.00003 -0.00005 -0.00039 -0.00044 1.96676 A28 1.87812 0.00000 0.00002 0.00012 0.00014 1.87826 A29 1.88019 0.00002 -0.00002 0.00009 0.00007 1.88027 A30 1.87591 0.00001 -0.00004 0.00010 0.00005 1.87597 A31 1.88761 0.00000 0.00006 -0.00017 -0.00011 1.88750 A32 1.96840 0.00001 -0.00007 0.00034 0.00027 1.96867 A33 1.96891 -0.00004 0.00001 -0.00033 -0.00032 1.96858 A34 1.87047 -0.00001 -0.00001 -0.00001 -0.00002 1.87045 A35 1.87940 0.00001 0.00003 0.00005 0.00007 1.87947 A36 1.88464 0.00002 0.00000 0.00012 0.00011 1.88475 A37 2.10024 0.00003 0.00015 0.00023 0.00039 2.10062 A38 2.13723 -0.00005 -0.00016 -0.00029 -0.00045 2.13678 A39 2.04554 0.00002 0.00000 0.00006 0.00006 2.04560 A40 2.12324 -0.00001 -0.00001 -0.00003 -0.00004 2.12320 A41 2.09186 0.00000 0.00001 -0.00002 -0.00001 2.09185 A42 2.06808 0.00001 0.00000 0.00005 0.00005 2.06814 A43 2.09358 0.00000 0.00001 0.00000 0.00001 2.09359 A44 2.09388 0.00001 0.00000 0.00002 0.00001 2.09390 A45 2.09572 0.00000 -0.00001 -0.00001 -0.00002 2.09570 A46 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 A47 2.09776 0.00000 -0.00001 0.00000 -0.00001 2.09776 A48 2.09831 0.00000 0.00001 -0.00001 0.00000 2.09831 A49 2.09556 0.00000 -0.00001 -0.00001 -0.00002 2.09554 A50 2.09537 0.00000 0.00001 0.00000 0.00000 2.09537 A51 2.09226 0.00000 0.00001 0.00001 0.00002 2.09228 A52 2.12133 0.00000 0.00001 -0.00002 -0.00001 2.12132 A53 2.09109 -0.00002 -0.00004 -0.00009 -0.00012 2.09097 A54 2.07077 0.00002 0.00003 0.00011 0.00013 2.07090 A55 1.91836 0.00000 0.00005 -0.00014 -0.00009 1.91827 A56 1.95445 -0.00002 0.00000 0.00007 0.00007 1.95452 A57 1.96430 0.00002 0.00000 0.00004 0.00005 1.96435 A58 1.85534 0.00000 0.00002 -0.00004 -0.00001 1.85532 A59 1.88055 -0.00001 -0.00003 -0.00006 -0.00009 1.88047 A60 1.88615 0.00001 -0.00004 0.00012 0.00007 1.88622 D1 0.23193 -0.00171 -0.00022 0.00170 0.00148 0.23341 D2 -3.06784 0.00174 -0.00010 0.00128 0.00118 -3.06666 D3 -3.04416 -0.00171 -0.00007 0.00079 0.00071 -3.04345 D4 -0.06074 0.00174 0.00005 0.00036 0.00041 -0.06033 D5 2.12670 0.00000 0.00051 -0.00192 -0.00141 2.12528 D6 -2.09843 -0.00001 0.00057 -0.00202 -0.00145 -2.09988 D7 0.03064 0.00000 0.00051 -0.00178 -0.00127 0.02937 D8 -0.88257 0.00000 0.00037 -0.00103 -0.00066 -0.88323 D9 1.17548 0.00000 0.00043 -0.00112 -0.00069 1.17479 D10 -2.97863 0.00000 0.00037 -0.00089 -0.00051 -2.97915 D11 -1.22173 0.00681 0.00000 0.00000 0.00000 -1.22173 D12 3.11693 0.00349 -0.00002 -0.00034 -0.00037 3.11656 D13 1.00691 0.00352 -0.00009 -0.00001 -0.00010 1.00681 D14 2.07566 0.00337 -0.00012 0.00040 0.00028 2.07594 D15 0.13113 0.00004 -0.00014 0.00005 -0.00009 0.13104 D16 -1.97889 0.00008 -0.00020 0.00038 0.00018 -1.97871 D17 0.97579 0.00071 -0.00024 0.00033 0.00009 0.97588 D18 3.07114 0.00070 -0.00028 0.00024 -0.00004 3.07110 D19 -1.10156 0.00069 -0.00031 0.00023 -0.00007 -1.10163 D20 -1.04507 -0.00096 -0.00022 -0.00006 -0.00028 -1.04535 D21 1.05028 -0.00097 -0.00026 -0.00015 -0.00041 1.04987 D22 -3.12242 -0.00097 -0.00029 -0.00016 -0.00044 -3.12286 D23 -3.09004 0.00028 -0.00023 -0.00062 -0.00085 -3.09089 D24 -0.99469 0.00027 -0.00027 -0.00071 -0.00099 -0.99567 D25 1.11580 0.00027 -0.00030 -0.00072 -0.00102 1.11478 D26 0.97127 0.00098 -0.00102 -0.00089 -0.00191 0.96936 D27 -1.16344 0.00099 -0.00116 -0.00039 -0.00156 -1.16499 D28 3.04961 0.00096 -0.00113 -0.00123 -0.00237 3.04725 D29 -3.09468 -0.00132 -0.00111 -0.00107 -0.00218 -3.09685 D30 1.05380 -0.00131 -0.00125 -0.00057 -0.00182 1.05198 D31 -1.01633 -0.00134 -0.00122 -0.00141 -0.00263 -1.01897 D32 -1.14182 0.00034 -0.00105 -0.00078 -0.00183 -1.14366 D33 3.00665 0.00035 -0.00119 -0.00029 -0.00148 3.00517 D34 0.93652 0.00032 -0.00116 -0.00113 -0.00229 0.93423 D35 -3.13145 -0.00001 -0.00080 -0.00113 -0.00193 -3.13338 D36 -1.05371 0.00000 -0.00071 -0.00092 -0.00163 -1.05534 D37 1.03739 0.00000 -0.00075 -0.00107 -0.00182 1.03557 D38 -0.91164 -0.00001 -0.00072 -0.00135 -0.00207 -0.91372 D39 1.16610 0.00000 -0.00063 -0.00114 -0.00177 1.16432 D40 -3.02599 0.00000 -0.00067 -0.00129 -0.00197 -3.02795 D41 1.10756 0.00000 -0.00074 -0.00131 -0.00205 1.10552 D42 -3.09788 0.00000 -0.00066 -0.00109 -0.00175 -3.09963 D43 -1.00678 0.00000 -0.00069 -0.00125 -0.00194 -1.00872 D44 -2.98995 -0.00002 0.00046 -0.00160 -0.00115 -2.99110 D45 -0.92458 -0.00002 0.00043 -0.00152 -0.00109 -0.92567 D46 1.21650 -0.00002 0.00038 -0.00135 -0.00097 1.21553 D47 1.15563 0.00000 0.00035 -0.00087 -0.00053 1.15510 D48 -3.06219 0.00000 0.00032 -0.00079 -0.00046 -3.06266 D49 -0.92111 0.00000 0.00027 -0.00062 -0.00035 -0.92146 D50 -0.90999 0.00001 0.00043 -0.00059 -0.00016 -0.91015 D51 1.15538 0.00001 0.00040 -0.00050 -0.00010 1.15528 D52 -2.98673 0.00001 0.00035 -0.00034 0.00001 -2.98672 D53 1.10469 0.00002 -0.00111 0.00280 0.00169 1.10639 D54 -2.05749 0.00002 -0.00116 0.00254 0.00139 -2.05610 D55 -3.11991 0.00000 -0.00114 0.00228 0.00114 -3.11877 D56 0.00110 -0.00001 -0.00118 0.00202 0.00084 0.00193 D57 -1.07828 -0.00001 -0.00109 0.00211 0.00101 -1.07727 D58 2.04272 -0.00001 -0.00114 0.00185 0.00071 2.04343 D59 3.12261 -0.00001 -0.00001 -0.00023 -0.00025 3.12237 D60 -0.01894 0.00000 -0.00005 0.00009 0.00005 -0.01890 D61 0.00055 0.00000 0.00003 0.00002 0.00005 0.00060 D62 -3.14100 0.00001 0.00000 0.00034 0.00034 -3.14066 D63 -3.11970 0.00001 0.00000 0.00021 0.00021 -3.11950 D64 0.02023 0.00001 0.00001 0.00033 0.00033 0.02056 D65 0.00191 0.00000 -0.00004 -0.00004 -0.00008 0.00182 D66 -3.14135 0.00000 -0.00003 0.00008 0.00004 -3.14130 D67 -0.00227 0.00000 0.00000 -0.00003 -0.00002 -0.00230 D68 3.14075 0.00000 0.00000 0.00007 0.00007 3.14082 D69 3.13928 -0.00001 0.00004 -0.00035 -0.00031 3.13897 D70 -0.00088 0.00000 0.00003 -0.00026 -0.00022 -0.00110 D71 0.00154 0.00000 -0.00003 0.00006 0.00003 0.00156 D72 -3.14002 0.00000 -0.00001 -0.00002 -0.00003 -3.14005 D73 -3.14149 0.00000 -0.00003 -0.00003 -0.00006 -3.14155 D74 0.00014 0.00000 -0.00001 -0.00011 -0.00012 0.00002 D75 0.00087 0.00000 0.00003 -0.00009 -0.00006 0.00081 D76 -3.14137 0.00000 0.00001 -0.00009 -0.00008 -3.14145 D77 -3.14075 0.00000 0.00000 -0.00001 0.00000 -3.14076 D78 0.00019 0.00000 -0.00001 -0.00001 -0.00002 0.00016 D79 -0.00265 0.00000 0.00001 0.00008 0.00009 -0.00256 D80 3.14059 0.00000 0.00000 -0.00004 -0.00003 3.14056 D81 3.13959 0.00000 0.00003 0.00008 0.00011 3.13970 D82 -0.00036 0.00000 0.00002 -0.00003 -0.00001 -0.00037 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008557 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-4.232737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081061 0.281340 -0.048330 2 6 0 1.067014 -0.297533 0.653178 3 6 0 1.991959 0.249190 1.730906 4 1 0 2.701720 0.963191 1.282027 5 6 0 2.912510 -0.917521 2.197656 6 1 0 3.449089 -1.346694 1.341966 7 1 0 3.657390 -0.583749 2.925797 8 1 0 2.335639 -1.729582 2.657141 9 14 0 1.168136 0.993546 3.308458 10 6 0 0.027672 -0.314756 4.064364 11 1 0 -0.472630 0.064820 4.963070 12 1 0 -0.750343 -0.591344 3.343339 13 1 0 0.560787 -1.231048 4.341081 14 6 0 0.165943 2.584369 3.066832 15 1 0 -0.106894 2.970053 4.057062 16 1 0 0.734624 3.371481 2.558459 17 1 0 -0.759655 2.421198 2.507153 18 6 0 2.564431 1.427436 4.520246 19 6 0 3.522877 2.402869 4.182270 20 6 0 4.546519 2.758819 5.061000 21 6 0 4.636570 2.144689 6.312058 22 6 0 3.699862 1.175811 6.672707 23 6 0 2.679949 0.823705 5.785217 24 1 0 1.962643 0.064887 6.089597 25 1 0 3.762637 0.692840 7.644900 26 1 0 5.431686 2.420083 7.000302 27 1 0 5.272350 3.514958 4.771664 28 1 0 3.473649 2.898634 3.213738 29 6 0 -0.242543 1.743300 -0.176096 30 1 0 -0.210993 2.042502 -1.232761 31 1 0 -1.256501 1.972698 0.179231 32 1 0 0.459296 2.376841 0.370256 33 1 0 -0.496953 -0.370352 -0.705015 34 1 0 1.145088 -1.380037 0.531985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341383 0.000000 3 C 2.611177 1.521817 0.000000 4 H 3.017055 2.158041 1.102293 0.000000 5 C 3.807732 2.485086 1.557717 2.102352 0.000000 6 H 3.990868 2.692480 2.195756 2.428522 1.097411 7 H 4.731167 3.457856 2.212513 2.451185 1.093819 8 H 4.055428 2.770567 2.211688 3.045649 1.096973 9 Si 3.599583 2.954256 1.929099 2.541501 2.815830 10 C 4.156012 3.566051 3.101852 4.065105 3.488583 11 H 5.046543 4.590967 4.068794 4.943040 4.480144 12 H 3.599476 3.259766 3.290389 4.310722 3.851685 13 H 4.667375 3.837753 3.324511 4.330830 3.197370 14 C 3.874969 3.865620 3.251476 3.499130 4.534571 15 H 4.911085 4.862264 4.149613 4.429067 5.261885 16 H 4.095298 4.147559 3.466185 3.361340 4.823786 17 H 3.437484 3.763701 3.590483 3.950676 4.972689 18 C 5.324711 4.491324 3.081624 3.274207 3.318796 19 C 5.851920 5.077197 3.604335 3.340417 3.916151 20 C 7.223813 6.393524 4.890148 4.572549 4.938037 21 C 8.042342 7.122437 5.619060 5.517317 5.410898 22 C 7.685580 6.733303 5.310081 5.486431 5.002804 23 C 6.409263 5.495140 4.152209 4.505402 3.994565 24 H 6.423501 5.521608 4.362685 4.946303 4.124874 25 H 8.538684 7.558532 6.189302 6.456375 5.743557 26 H 9.104209 8.168340 6.656653 6.501839 6.367987 27 H 7.787047 7.012979 5.538268 5.029634 5.642804 28 H 5.385255 4.750142 3.378424 2.841359 3.988777 29 C 1.502788 2.562740 3.295758 3.376889 4.761200 30 H 2.142397 3.265858 4.105154 3.996620 5.503250 31 H 2.168306 3.282879 3.991324 4.231167 5.459675 32 H 2.170115 2.757107 2.954204 2.803248 4.495606 33 H 1.090889 2.072675 3.537263 3.994770 4.511023 34 H 2.056475 1.092061 2.192939 2.911423 2.472278 6 7 8 9 10 6 H 0.000000 7 H 1.770309 0.000000 8 H 1.765237 1.769783 0.000000 9 Si 3.813995 2.971645 3.033595 0.000000 10 C 4.492487 3.813599 3.051019 1.893067 0.000000 11 H 5.521291 4.650612 4.052600 2.508463 1.096382 12 H 4.712884 4.427472 3.360021 2.488705 1.096215 13 H 4.165376 3.465685 2.496856 2.526658 1.095616 14 C 5.404393 4.716680 4.846194 1.895651 3.069058 15 H 6.216999 5.298973 5.478350 2.468338 3.287573 16 H 5.577575 4.931668 5.347320 2.530812 4.044240 17 H 5.767859 5.358662 5.179992 2.529162 3.245033 18 C 4.310438 2.789568 3.672910 1.899034 3.110982 19 C 4.704465 3.242948 4.562094 2.880026 4.428978 20 C 5.647194 4.064777 5.550880 4.195363 5.555189 21 C 6.188835 4.457570 5.801954 4.730410 5.687085 22 C 5.902772 4.139709 5.140737 4.214383 4.744493 23 C 5.004467 3.333557 4.052491 2.906675 3.360357 24 H 5.171275 3.647263 3.891144 3.037825 2.826625 25 H 6.632118 4.889856 5.725573 5.062271 5.271190 26 H 7.080682 5.364021 6.757830 5.817437 6.730708 27 H 6.222762 4.776476 6.371866 5.034189 6.532505 28 H 4.639713 3.499095 4.798463 2.992277 4.787922 29 C 5.047843 5.499671 5.170605 3.833310 4.721241 30 H 5.613561 6.257410 5.987093 4.860553 5.802858 31 H 5.874767 6.182667 5.722795 4.077949 4.687836 32 H 4.873171 5.052098 5.060950 3.324003 4.591016 33 H 4.551332 5.521495 4.601649 4.554197 4.798469 34 H 2.442459 3.560347 2.460870 3.652839 3.855015 11 12 13 14 15 11 H 0.000000 12 H 1.769522 0.000000 13 H 1.770338 1.767420 0.000000 14 C 3.217394 3.316804 4.041908 0.000000 15 H 3.065125 3.688764 4.263299 1.097155 0.000000 16 H 4.263054 4.304085 4.938748 1.096078 1.764967 17 H 3.415616 3.126452 4.294853 1.093890 1.769055 18 C 3.358059 4.055652 3.333801 3.033752 3.119325 19 C 4.694699 5.284840 4.690901 3.542055 3.675951 20 C 5.697288 6.498516 5.685366 4.816284 4.765162 21 C 5.678869 6.731865 5.647332 5.541779 5.316642 22 C 4.644012 5.831969 4.591649 5.241656 4.955027 23 C 3.345233 4.442076 3.286089 4.099973 3.919161 24 H 2.683211 3.915721 2.588814 4.325856 4.105384 25 H 5.052139 6.365497 4.986823 6.121503 5.747308 26 H 6.675217 7.788424 6.642881 6.574741 6.296110 27 H 6.704094 7.427965 6.701403 5.463318 5.453792 28 H 5.163699 5.480771 5.177832 3.325848 3.679210 29 C 5.411217 4.253803 5.467813 3.375032 4.409417 30 H 6.509071 5.307422 6.509953 4.349965 5.371538 31 H 5.209565 4.103911 5.557654 3.276542 4.165800 32 H 5.225694 4.371792 5.366062 2.720413 3.776906 33 H 5.684819 4.062292 5.227112 4.837007 5.829909 34 H 4.933472 3.481150 3.856529 4.806317 5.737326 16 17 18 19 20 16 H 0.000000 17 H 1.771592 0.000000 18 C 3.313022 4.011191 0.000000 19 C 3.368877 4.598525 1.408658 0.000000 20 C 4.600936 5.898441 2.448197 1.395245 0.000000 21 C 5.551550 6.608555 2.831749 2.417222 1.396572 22 C 5.526359 6.228171 2.446550 2.781954 2.412539 23 C 4.548343 5.012840 1.406409 2.402858 2.784465 24 H 4.991046 5.079076 2.163689 3.396820 3.871912 25 H 6.497374 7.059376 3.426192 3.869301 3.399895 26 H 6.534334 7.649908 3.918823 3.403696 2.158507 27 H 5.050725 6.535243 3.428379 2.155175 1.087331 28 H 2.855737 4.318341 2.167502 1.089156 2.140789 29 C 3.329207 2.815454 5.480375 5.797308 7.168931 30 H 4.127193 3.798868 6.417038 6.587428 7.922023 31 H 3.403218 2.422237 5.808721 6.249146 7.623955 32 H 2.419369 2.460517 4.749251 4.890569 6.233329 33 H 5.115502 4.263777 6.317236 6.909078 8.274978 34 H 5.181891 4.688147 5.079632 5.769648 7.015115 21 22 23 24 25 21 C 0.000000 22 C 1.395067 0.000000 23 C 2.418869 1.397083 0.000000 24 H 3.394841 2.142918 1.087648 0.000000 25 H 2.155943 1.087365 2.155867 2.460339 0.000000 26 H 1.087074 2.157486 3.405424 4.290756 2.486886 27 H 2.157468 3.399748 3.871779 4.959243 4.301054 28 H 3.394172 3.870886 3.398205 4.310896 4.958250 29 C 8.127915 7.922797 6.702527 6.851192 8.849459 30 H 8.968478 8.862413 7.687329 7.890031 9.819582 31 H 8.507022 8.207666 6.945711 6.995360 9.086583 32 H 7.266948 7.187811 6.055191 6.349492 8.165070 33 H 9.050846 8.627552 7.324042 7.239186 9.433746 34 H 7.617308 7.125145 5.899892 5.800281 7.857604 26 27 28 29 30 26 H 0.000000 27 H 2.488165 0.000000 28 H 4.289637 2.458112 0.000000 29 C 9.173636 7.617949 5.160994 0.000000 30 H 9.988278 8.263673 5.837885 1.098662 0.000000 31 H 9.563420 8.129877 5.695604 1.098632 1.758318 32 H 8.287584 6.620664 4.176600 1.091995 1.769387 33 H 10.114702 8.852938 6.465955 2.193628 2.486394 34 H 8.640310 7.679202 5.560667 3.490291 4.082530 31 32 33 34 31 H 0.000000 32 H 1.773071 0.000000 33 H 2.617000 3.101239 0.000000 34 H 4.139190 3.822380 2.290400 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1375637 0.3344644 0.3293343 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9569507620 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000149 0.000147 -0.000120 Rot= 1.000000 0.000004 0.000013 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) = -796.931322312 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 0.006030974 0.002455961 -0.006437685 2 6 -0.010964314 -0.002301003 0.010559247 3 6 0.010633579 -0.006800804 -0.005651156 4 1 -0.005696790 0.006625021 0.001518067 5 6 -0.000020151 -0.000006962 -0.000003070 6 1 0.000007357 0.000008634 -0.000006604 7 1 0.000003797 0.000009939 -0.000001748 8 1 0.000005508 0.000007076 -0.000009375 9 14 0.000008873 0.000007489 0.000003034 10 6 -0.000007571 -0.000008669 -0.000005975 11 1 0.000006342 -0.000002921 -0.000006340 12 1 0.000002405 -0.000002925 0.000005707 13 1 0.000004679 -0.000001315 -0.000004900 14 6 -0.000016789 0.000010623 0.000003985 15 1 -0.000004047 -0.000000051 0.000008081 16 1 -0.000002667 -0.000002948 0.000013633 17 1 -0.000002599 -0.000005222 0.000009532 18 6 0.000002685 -0.000018731 -0.000008062 19 6 -0.000001421 0.000003655 0.000006891 20 6 0.000000312 -0.000004070 0.000000776 21 6 0.000000456 -0.000001438 -0.000002291 22 6 0.000002884 -0.000005158 0.000000882 23 6 0.000004268 -0.000009601 -0.000001511 24 1 0.000006670 -0.000007786 -0.000001485 25 1 0.000005501 -0.000006820 -0.000004162 26 1 0.000003224 -0.000003415 -0.000001869 27 1 0.000001243 -0.000000198 0.000003175 28 1 -0.000000392 -0.000002319 -0.000001361 29 6 -0.000028107 0.000028848 0.000014939 30 1 -0.000003940 0.000007121 -0.000000941 31 1 0.000008089 -0.000006843 -0.000002631 32 1 0.000002172 0.000013214 0.000004371 33 1 0.000000701 0.000010097 0.000004307 34 1 0.000007067 0.000011517 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.010964314 RMS 0.002406630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006813127 RMS 0.000820841 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= -4.30D-07 DEPred=-4.23D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.00D-02 DXMaxT set to 2.37D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00060 0.00090 0.00136 0.00239 0.00274 Eigenvalues --- 0.00393 0.01080 0.01243 0.01791 0.02005 Eigenvalues --- 0.02056 0.02139 0.02174 0.02290 0.02377 Eigenvalues --- 0.02403 0.02405 0.02515 0.02916 0.03037 Eigenvalues --- 0.03194 0.03659 0.03937 0.04351 0.04591 Eigenvalues --- 0.04931 0.05220 0.05272 0.05410 0.05513 Eigenvalues --- 0.06625 0.06908 0.08474 0.09224 0.11373 Eigenvalues --- 0.11915 0.12618 0.12896 0.13286 0.13443 Eigenvalues --- 0.13629 0.13985 0.14281 0.14378 0.14475 Eigenvalues --- 0.15076 0.15602 0.15737 0.15930 0.16013 Eigenvalues --- 0.16041 0.16102 0.16336 0.16785 0.16866 Eigenvalues --- 0.17157 0.18650 0.19604 0.19851 0.20011 Eigenvalues --- 0.21341 0.21804 0.22005 0.23362 0.27595 Eigenvalues --- 0.30618 0.32637 0.33495 0.33580 0.33792 Eigenvalues --- 0.33893 0.33986 0.34076 0.34134 0.34243 Eigenvalues --- 0.34349 0.34372 0.34522 0.34679 0.34749 Eigenvalues --- 0.34880 0.35049 0.35129 0.35136 0.35159 Eigenvalues --- 0.35225 0.35293 0.35448 0.39990 0.41508 Eigenvalues --- 0.41878 0.45532 0.45792 0.46709 0.60109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.76092290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01948 -0.01695 -0.00252 -0.00001 Iteration 1 RMS(Cart)= 0.00140372 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53483 R2 2.83986 0.00002 0.00000 0.00005 0.00006 2.83991 R3 2.06148 -0.00001 0.00000 -0.00002 -0.00002 2.06146 R4 2.87582 0.00001 0.00000 0.00002 0.00002 2.87584 R5 2.06370 -0.00001 0.00000 -0.00001 -0.00001 2.06368 R6 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 R7 2.94366 -0.00001 0.00000 -0.00001 0.00000 2.94366 R8 3.64547 0.00001 0.00000 0.00003 0.00003 3.64550 R9 2.07381 0.00000 0.00000 0.00001 0.00001 2.07381 R10 2.06702 0.00001 0.00000 0.00002 0.00002 2.06704 R11 2.07298 -0.00001 0.00000 -0.00003 -0.00003 2.07294 R12 3.57738 0.00000 0.00000 0.00002 0.00002 3.57740 R13 3.58226 0.00002 0.00000 0.00007 0.00007 3.58233 R14 3.58865 0.00000 0.00000 -0.00002 -0.00002 3.58863 R15 2.07186 -0.00001 0.00000 -0.00001 -0.00001 2.07185 R16 2.07155 0.00000 0.00000 -0.00001 -0.00001 2.07153 R17 2.07041 0.00000 0.00000 -0.00002 -0.00002 2.07039 R18 2.07332 0.00000 0.00000 0.00002 0.00002 2.07334 R19 2.07129 -0.00001 0.00000 -0.00002 -0.00002 2.07126 R20 2.06715 0.00000 0.00000 0.00001 0.00001 2.06717 R21 2.66198 0.00000 0.00000 0.00000 0.00000 2.66198 R22 2.65773 0.00000 0.00000 0.00000 0.00000 2.65773 R23 2.63663 0.00000 0.00000 0.00000 0.00000 2.63663 R24 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R25 2.63914 0.00000 0.00000 -0.00001 -0.00001 2.63913 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63630 0.00000 0.00000 0.00001 0.00001 2.63630 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64010 0.00000 0.00000 0.00000 0.00000 2.64011 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R32 2.07617 0.00001 0.00000 0.00002 0.00002 2.07619 R33 2.07611 -0.00002 0.00000 -0.00005 -0.00005 2.07606 R34 2.06357 0.00001 0.00000 0.00002 0.00002 2.06359 A1 2.24281 0.00001 0.00000 0.00004 0.00004 2.24285 A2 2.03361 -0.00001 0.00000 -0.00002 -0.00002 2.03359 A3 1.99972 -0.00001 0.00000 -0.00003 -0.00003 1.99969 A4 2.29437 0.00015 -0.00001 0.00008 0.00007 2.29444 A5 2.00676 0.00038 0.00001 0.00003 0.00003 2.00679 A6 1.97279 -0.00012 0.00000 -0.00007 -0.00007 1.97272 A7 1.91311 0.00012 0.00000 -0.00003 -0.00003 1.91308 A8 1.87790 0.00096 0.00001 0.00007 0.00008 1.87798 A9 2.04676 -0.00066 -0.00002 -0.00007 -0.00009 2.04667 A10 1.79944 0.00237 0.00000 0.00004 0.00004 1.79947 A11 1.93698 -0.00200 0.00001 0.00017 0.00018 1.93716 A12 1.87165 -0.00027 0.00000 -0.00016 -0.00016 1.87149 A13 1.92647 0.00000 0.00000 0.00002 0.00002 1.92649 A14 1.95342 -0.00001 0.00000 -0.00008 -0.00009 1.95333 A15 1.94894 0.00000 0.00000 0.00001 0.00002 1.94895 A16 1.88118 0.00000 0.00000 -0.00004 -0.00003 1.88115 A17 1.86944 0.00000 0.00000 0.00006 0.00006 1.86950 A18 1.88092 0.00000 0.00000 0.00003 0.00003 1.88095 A19 1.89351 0.00000 -0.00001 -0.00004 -0.00006 1.89346 A20 2.03236 0.00002 0.00000 0.00031 0.00031 2.03267 A21 1.87128 -0.00001 0.00001 -0.00012 -0.00011 1.87118 A22 1.88848 -0.00001 0.00000 -0.00031 -0.00032 1.88817 A23 1.92416 0.00001 -0.00001 -0.00001 -0.00002 1.92415 A24 1.85284 0.00001 0.00000 0.00018 0.00018 1.85302 A25 1.94223 -0.00001 0.00000 -0.00015 -0.00015 1.94208 A26 1.91698 0.00001 0.00000 0.00007 0.00007 1.91705 A27 1.96676 0.00000 -0.00001 0.00004 0.00004 1.96679 A28 1.87826 0.00000 0.00000 -0.00006 -0.00006 1.87820 A29 1.88027 0.00001 0.00000 0.00002 0.00002 1.88029 A30 1.87597 0.00000 0.00000 0.00008 0.00008 1.87604 A31 1.88750 0.00001 0.00000 -0.00006 -0.00006 1.88744 A32 1.96867 0.00000 0.00001 0.00013 0.00014 1.96881 A33 1.96858 0.00000 -0.00001 -0.00009 -0.00009 1.96849 A34 1.87045 0.00000 0.00000 -0.00001 -0.00001 1.87044 A35 1.87947 0.00000 0.00000 -0.00005 -0.00005 1.87942 A36 1.88475 0.00001 0.00000 0.00007 0.00007 1.88483 A37 2.10062 -0.00001 0.00000 -0.00004 -0.00003 2.10059 A38 2.13678 0.00001 0.00000 0.00003 0.00003 2.13681 A39 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 A40 2.12320 0.00000 0.00000 0.00001 0.00001 2.12321 A41 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09184 A42 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A43 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09358 A44 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A45 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09776 0.00000 0.00000 -0.00001 -0.00001 2.09775 A48 2.09831 0.00000 0.00000 0.00001 0.00001 2.09831 A49 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A50 2.09537 0.00000 0.00000 -0.00001 -0.00001 2.09536 A51 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A52 2.12132 0.00000 0.00000 -0.00002 -0.00002 2.12130 A53 2.09097 0.00000 0.00000 0.00002 0.00002 2.09099 A54 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 A55 1.91827 -0.00001 0.00000 -0.00008 -0.00008 1.91818 A56 1.95452 -0.00001 0.00000 -0.00005 -0.00004 1.95447 A57 1.96435 0.00001 0.00000 0.00007 0.00007 1.96442 A58 1.85532 0.00000 0.00000 -0.00001 -0.00001 1.85531 A59 1.88047 0.00000 0.00000 -0.00003 -0.00003 1.88044 A60 1.88622 0.00000 0.00000 0.00009 0.00009 1.88631 D1 0.23341 -0.00173 0.00004 -0.00003 0.00001 0.23342 D2 -3.06666 0.00173 0.00003 0.00024 0.00026 -3.06640 D3 -3.04345 -0.00173 0.00002 -0.00011 -0.00009 -3.04354 D4 -0.06033 0.00173 0.00001 0.00015 0.00016 -0.06017 D5 2.12528 0.00000 -0.00004 -0.00061 -0.00066 2.12463 D6 -2.09988 0.00000 -0.00004 -0.00071 -0.00075 -2.10063 D7 0.02937 0.00000 -0.00004 -0.00057 -0.00061 0.02876 D8 -0.88323 0.00000 -0.00002 -0.00053 -0.00056 -0.88379 D9 1.17479 0.00000 -0.00003 -0.00063 -0.00065 1.17414 D10 -2.97915 0.00000 -0.00002 -0.00049 -0.00051 -2.97966 D11 -1.22173 0.00681 0.00000 0.00000 0.00000 -1.22173 D12 3.11656 0.00351 -0.00001 -0.00005 -0.00006 3.11650 D13 1.00681 0.00355 0.00000 0.00016 0.00015 1.00696 D14 2.07594 0.00336 0.00001 -0.00026 -0.00025 2.07569 D15 0.13104 0.00006 0.00000 -0.00032 -0.00032 0.13073 D16 -1.97871 0.00010 0.00001 -0.00011 -0.00010 -1.97881 D17 0.97588 0.00067 0.00001 0.00074 0.00074 0.97662 D18 3.07110 0.00067 0.00001 0.00065 0.00065 3.07175 D19 -1.10163 0.00067 0.00001 0.00064 0.00064 -1.10098 D20 -1.04535 -0.00096 0.00000 0.00073 0.00073 -1.04462 D21 1.04987 -0.00096 0.00000 0.00064 0.00064 1.05051 D22 -3.12286 -0.00096 0.00000 0.00063 0.00063 -3.12223 D23 -3.09089 0.00030 -0.00001 0.00059 0.00057 -3.09032 D24 -0.99567 0.00030 -0.00001 0.00050 0.00048 -0.99519 D25 1.11478 0.00030 -0.00001 0.00049 0.00048 1.11526 D26 0.96936 0.00095 -0.00001 0.00076 0.00075 0.97011 D27 -1.16499 0.00096 0.00000 0.00100 0.00100 -1.16400 D28 3.04725 0.00095 -0.00002 0.00066 0.00064 3.04789 D29 -3.09685 -0.00132 -0.00001 0.00081 0.00080 -3.09605 D30 1.05198 -0.00131 0.00000 0.00105 0.00105 1.05302 D31 -1.01897 -0.00131 -0.00002 0.00071 0.00069 -1.01827 D32 -1.14366 0.00035 -0.00001 0.00085 0.00085 -1.14281 D33 3.00517 0.00036 0.00000 0.00109 0.00109 3.00626 D34 0.93423 0.00035 -0.00001 0.00075 0.00074 0.93496 D35 -3.13338 -0.00001 -0.00002 0.00033 0.00031 -3.13307 D36 -1.05534 -0.00001 -0.00001 0.00020 0.00019 -1.05515 D37 1.03557 -0.00001 -0.00002 0.00038 0.00036 1.03593 D38 -0.91372 0.00000 -0.00002 0.00047 0.00045 -0.91327 D39 1.16432 0.00000 -0.00002 0.00034 0.00033 1.16465 D40 -3.02795 0.00000 -0.00002 0.00052 0.00050 -3.02745 D41 1.10552 0.00000 -0.00002 0.00050 0.00048 1.10600 D42 -3.09963 0.00000 -0.00002 0.00038 0.00036 -3.09927 D43 -1.00872 0.00001 -0.00002 0.00055 0.00053 -1.00819 D44 -2.99110 0.00000 -0.00003 -0.00073 -0.00076 -2.99185 D45 -0.92567 0.00000 -0.00003 -0.00070 -0.00073 -0.92640 D46 1.21553 0.00000 -0.00003 -0.00057 -0.00059 1.21493 D47 1.15510 0.00000 -0.00002 -0.00063 -0.00065 1.15445 D48 -3.06266 0.00000 -0.00002 -0.00061 -0.00062 -3.06328 D49 -0.92146 0.00000 -0.00001 -0.00048 -0.00049 -0.92195 D50 -0.91015 0.00000 -0.00001 -0.00056 -0.00057 -0.91072 D51 1.15528 0.00000 -0.00001 -0.00053 -0.00054 1.15474 D52 -2.98672 0.00000 -0.00001 -0.00040 -0.00040 -2.98712 D53 1.10639 0.00001 0.00007 -0.00152 -0.00145 1.10494 D54 -2.05610 0.00000 0.00006 -0.00184 -0.00177 -2.05787 D55 -3.11877 0.00000 0.00006 -0.00165 -0.00159 -3.12036 D56 0.00193 0.00000 0.00005 -0.00196 -0.00191 0.00002 D57 -1.07727 -0.00001 0.00006 -0.00193 -0.00187 -1.07914 D58 2.04343 -0.00001 0.00005 -0.00224 -0.00219 2.04125 D59 3.12237 0.00000 -0.00001 -0.00036 -0.00036 3.12200 D60 -0.01890 0.00000 0.00000 -0.00046 -0.00046 -0.01936 D61 0.00060 0.00000 0.00000 -0.00006 -0.00006 0.00054 D62 -3.14066 0.00000 0.00001 -0.00017 -0.00016 -3.14082 D63 -3.11950 0.00000 0.00000 0.00041 0.00042 -3.11908 D64 0.02056 0.00000 0.00001 0.00038 0.00038 0.02094 D65 0.00182 0.00000 0.00000 0.00011 0.00011 0.00193 D66 -3.14130 0.00000 0.00000 0.00007 0.00007 -3.14123 D67 -0.00230 0.00000 0.00000 -0.00003 -0.00004 -0.00233 D68 3.14082 0.00000 0.00000 -0.00002 -0.00002 3.14080 D69 3.13897 0.00000 -0.00001 0.00007 0.00006 3.13903 D70 -0.00110 0.00000 -0.00001 0.00008 0.00007 -0.00103 D71 0.00156 0.00000 0.00000 0.00009 0.00009 0.00165 D72 -3.14005 0.00000 0.00000 0.00005 0.00005 -3.14000 D73 -3.14155 0.00000 0.00000 0.00008 0.00008 -3.14147 D74 0.00002 0.00000 0.00000 0.00004 0.00003 0.00005 D75 0.00081 0.00000 0.00000 -0.00004 -0.00005 0.00077 D76 -3.14145 0.00000 0.00000 -0.00006 -0.00006 -3.14151 D77 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D78 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00015 D79 -0.00256 0.00000 0.00000 -0.00006 -0.00005 -0.00261 D80 3.14056 0.00000 0.00000 -0.00002 -0.00002 3.14053 D81 3.13970 0.00000 0.00000 -0.00004 -0.00004 3.13966 D82 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005461 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-6.136805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081271 0.282388 -0.048601 2 6 0 1.066945 -0.296976 0.652881 3 6 0 1.992005 0.249098 1.730853 4 1 0 2.702067 0.962945 1.282209 5 6 0 2.912052 -0.918046 2.197510 6 1 0 3.449166 -1.346778 1.341931 7 1 0 3.656509 -0.584732 2.926308 8 1 0 2.334774 -1.730257 2.656173 9 14 0 1.168156 0.993067 3.308597 10 6 0 0.028340 -0.315783 4.064558 11 1 0 -0.472147 0.063749 4.963174 12 1 0 -0.749580 -0.592814 3.343609 13 1 0 0.561897 -1.231751 4.341453 14 6 0 0.164833 2.583334 3.067717 15 1 0 -0.108460 2.968178 4.058161 16 1 0 0.732907 3.371238 2.559921 17 1 0 -0.760595 2.419696 2.507879 18 6 0 2.564603 1.427178 4.520110 19 6 0 3.523724 2.401642 4.181257 20 6 0 4.547281 2.758096 5.059881 21 6 0 4.636532 2.145490 6.311736 22 6 0 3.699184 1.177546 6.673241 23 6 0 2.679390 0.824883 5.785834 24 1 0 1.961596 0.066799 6.090894 25 1 0 3.761380 0.695729 7.646042 26 1 0 5.431553 2.421313 6.999918 27 1 0 5.273663 3.513444 4.769862 28 1 0 3.475148 2.896166 3.212056 29 6 0 -0.241873 1.744502 -0.176112 30 1 0 -0.209432 2.043974 -1.232686 31 1 0 -1.256056 1.973968 0.178445 32 1 0 0.459710 2.377750 0.370927 33 1 0 -0.496813 -0.368955 -0.705557 34 1 0 1.144852 -1.379439 0.531280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341376 0.000000 3 C 2.611219 1.521826 0.000000 4 H 3.017082 2.158027 1.102292 0.000000 5 C 3.807804 2.485161 1.557716 2.102379 0.000000 6 H 3.991300 2.692926 2.195768 2.428280 1.097414 7 H 4.731205 3.457906 2.212455 2.451392 1.093828 8 H 4.055220 2.770355 2.211685 3.045656 1.096955 9 Si 3.599606 2.954197 1.929117 2.541660 2.815678 10 C 4.156763 3.566313 3.101814 4.065148 3.487748 11 H 5.046975 4.591029 4.068697 4.943044 4.479467 12 H 3.600469 3.259954 3.290301 4.310873 3.850567 13 H 4.668638 3.838546 3.324658 4.330819 3.196581 14 C 3.874632 3.865414 3.251834 3.500179 4.534769 15 H 4.910698 4.861968 4.149905 4.430116 5.261962 16 H 4.095120 4.147792 3.467051 3.363036 4.824725 17 H 3.436920 3.763141 3.590554 3.951509 4.972443 18 C 5.324528 4.491230 3.081509 3.273898 3.318925 19 C 5.850933 5.076193 3.603344 3.339078 3.915318 20 C 7.222947 6.392797 4.889472 4.571453 4.937728 21 C 8.042104 7.122516 5.619103 5.516947 5.411648 22 C 7.685946 6.734065 5.310714 5.486668 5.004323 23 C 6.409770 5.495976 4.152938 4.505797 3.995998 24 H 6.424601 5.523108 4.363957 4.947204 4.126951 25 H 8.539413 7.559745 6.190285 6.456928 5.745618 26 H 9.103962 8.168462 6.656730 6.501471 6.368856 27 H 7.785772 7.011798 5.537221 5.028108 5.642012 28 H 5.383504 4.748155 3.376485 2.838891 3.986802 29 C 1.502817 2.562784 3.295900 3.377027 4.761353 30 H 2.142371 3.265662 4.104933 3.996267 5.503042 31 H 2.168280 3.283079 3.991872 4.231690 5.460173 32 H 2.170199 2.757243 2.954401 2.803618 4.495849 33 H 1.090880 2.072648 3.537272 3.994747 4.511059 34 H 2.056486 1.092055 2.192892 2.911285 2.472287 6 7 8 9 10 6 H 0.000000 7 H 1.770297 0.000000 8 H 1.765264 1.769798 0.000000 9 Si 3.813877 2.971110 3.033669 0.000000 10 C 4.491959 3.812028 3.050233 1.893079 0.000000 11 H 5.520840 4.649210 4.052100 2.508356 1.096377 12 H 4.712180 4.425813 3.358509 2.488766 1.096208 13 H 4.164935 3.463797 2.496351 2.526689 1.095605 14 C 5.404716 4.716825 4.846141 1.895687 3.068746 15 H 6.217190 5.298986 5.478161 2.468330 3.286815 16 H 5.578641 4.932685 5.347943 2.530939 4.044066 17 H 5.767829 5.358403 5.179326 2.529130 3.244767 18 C 4.310232 2.789309 3.673755 1.899021 3.110960 19 C 4.702975 3.242061 4.562025 2.879986 4.428964 20 C 5.646149 4.064494 5.551425 4.195332 5.555199 21 C 6.189082 4.458215 5.803675 4.730387 5.687100 22 C 5.904031 4.140889 5.143323 4.214376 4.744508 23 C 5.005690 3.334466 4.054908 2.906685 3.360354 24 H 5.173365 3.648538 3.894352 3.037877 2.826639 25 H 6.634088 4.891469 5.728823 5.062277 5.271222 26 H 7.081044 5.364829 6.759711 5.817413 6.730731 27 H 6.221033 4.775869 6.371903 5.034162 6.532522 28 H 4.636875 3.497313 4.797213 2.992210 4.787887 29 C 5.048191 5.499792 5.170580 3.833540 4.722400 30 H 5.613483 6.257222 5.986738 4.860597 5.803945 31 H 5.875386 6.183121 5.723153 4.078826 4.689830 32 H 4.873582 5.052306 5.061021 3.324026 4.591744 33 H 4.551823 5.521510 4.601332 4.554191 4.799230 34 H 2.442966 3.560356 2.460520 3.652783 3.855129 11 12 13 14 15 11 H 0.000000 12 H 1.769472 0.000000 13 H 1.770340 1.767457 0.000000 14 C 3.216645 3.316652 4.041650 0.000000 15 H 3.063824 3.688127 4.262515 1.097166 0.000000 16 H 4.262307 4.304142 4.938685 1.096065 1.764959 17 H 3.414990 3.126305 4.294653 1.093898 1.769035 18 C 3.358139 4.055654 3.333564 3.033981 3.119831 19 C 4.695117 5.284841 4.690375 3.543323 3.678162 20 C 5.697676 6.498532 5.684919 4.817169 4.766917 21 C 5.678985 6.731886 5.647160 5.541793 5.316989 22 C 4.643800 5.831991 4.591788 5.240963 4.954105 23 C 3.344889 4.442090 3.286298 4.099184 3.917994 24 H 2.682326 3.915755 2.589582 4.324455 4.103064 25 H 5.051726 6.365535 4.987202 6.120398 5.745657 26 H 6.675336 7.788450 6.642730 6.574709 6.296407 27 H 6.704633 7.427988 6.700832 5.464664 5.456288 28 H 5.164314 5.480750 5.177091 3.328196 3.682842 29 C 5.412043 4.255496 5.469233 3.375125 4.409563 30 H 6.509915 5.309133 6.511248 4.350224 5.371910 31 H 5.211245 4.106477 5.559876 3.276910 4.166248 32 H 5.226059 4.373039 5.366937 2.720642 3.777184 33 H 5.685274 4.063219 5.228536 4.836463 5.829260 34 H 4.933474 3.480927 3.857339 4.805988 5.736851 16 17 18 19 20 16 H 0.000000 17 H 1.771635 0.000000 18 C 3.313129 4.011373 0.000000 19 C 3.370090 4.599556 1.408657 0.000000 20 C 4.601651 5.899219 2.448205 1.395245 0.000000 21 C 5.551294 6.608593 2.831746 2.417209 1.396565 22 C 5.525440 6.227585 2.446541 2.781939 2.412538 23 C 4.547443 5.012177 1.406411 2.402860 2.784481 24 H 4.989666 5.077839 2.163703 3.396829 3.871929 25 H 6.496047 7.058402 3.426185 3.869283 3.399886 26 H 6.534004 7.649910 3.918820 3.403682 2.158496 27 H 5.051983 6.536446 3.428394 2.155191 1.087333 28 H 2.858471 4.320233 2.167493 1.089158 2.140792 29 C 3.329015 2.815807 5.480100 5.796397 7.167914 30 H 4.127167 3.799576 6.416415 6.585982 7.920398 31 H 3.402905 2.422895 5.809171 6.249136 7.623778 32 H 2.419370 2.461193 4.748672 4.889516 6.232110 33 H 5.115134 4.262901 6.317116 6.908102 8.274153 34 H 5.182086 4.687335 5.079720 5.768703 7.014553 21 22 23 24 25 21 C 0.000000 22 C 1.395071 0.000000 23 C 2.418880 1.397084 0.000000 24 H 3.394850 2.142918 1.087649 0.000000 25 H 2.155938 1.087362 2.155866 2.460338 0.000000 26 H 1.087074 2.157493 3.405435 4.290764 2.486884 27 H 2.157455 3.399744 3.871797 4.959261 4.301038 28 H 3.394164 3.870873 3.398202 4.310901 4.958234 29 C 8.127226 7.922563 6.702557 6.851666 8.849409 30 H 8.967273 8.861810 7.687074 7.890337 9.819212 31 H 8.507013 8.207988 6.946290 6.996259 9.087000 32 H 7.265880 7.187061 6.054717 6.349345 8.164406 33 H 9.050749 8.628135 7.324730 7.240539 9.434774 34 H 7.617784 7.126463 5.901202 5.802412 7.859541 26 27 28 29 30 26 H 0.000000 27 H 2.488138 0.000000 28 H 4.289628 2.458139 0.000000 29 C 9.172853 7.616623 5.159676 0.000000 30 H 9.986935 8.261614 5.835931 1.098675 0.000000 31 H 9.563301 8.129473 5.695396 1.098605 1.758298 32 H 8.286413 6.619258 4.175360 1.092004 1.769388 33 H 10.114616 8.851645 6.464145 2.193628 2.486499 34 H 8.640880 7.678083 5.558564 3.490332 4.082330 31 32 33 34 31 H 0.000000 32 H 1.773116 0.000000 33 H 2.616715 3.101313 0.000000 34 H 4.139347 3.822513 2.290395 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1373523 0.3344503 0.3293686 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9524698028 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000048 -0.000017 0.000003 Rot= 1.000000 0.000004 -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) = -796.931322365 A.U. after 7 cycles NFock= 7 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 0.006034188 0.002475787 -0.006432224 2 6 -0.010934826 -0.002307923 0.010554365 3 6 0.010599456 -0.006790545 -0.005650792 4 1 -0.005695006 0.006626381 0.001526887 5 6 -0.000005738 0.000010281 -0.000011278 6 1 0.000002216 0.000005045 -0.000006076 7 1 0.000003988 0.000002010 -0.000004886 8 1 0.000003098 0.000001958 -0.000007497 9 14 0.000000448 -0.000001521 -0.000000655 10 6 -0.000001889 -0.000000352 -0.000002772 11 1 0.000003239 -0.000006659 0.000001003 12 1 0.000003033 -0.000004679 -0.000000474 13 1 0.000003348 -0.000006306 -0.000003363 14 6 -0.000009732 0.000002265 0.000007536 15 1 0.000001195 -0.000003450 0.000005158 16 1 -0.000000321 -0.000000732 0.000007082 17 1 0.000000646 -0.000003613 0.000005058 18 6 -0.000000339 -0.000003394 -0.000002187 19 6 0.000002487 0.000002311 0.000002287 20 6 -0.000000950 -0.000001257 0.000000147 21 6 0.000000887 -0.000007503 0.000000155 22 6 0.000006465 -0.000005535 -0.000000599 23 6 0.000002847 -0.000004954 -0.000000772 24 1 0.000005238 -0.000006051 -0.000002710 25 1 0.000005333 -0.000008311 -0.000002776 26 1 0.000002948 -0.000004683 -0.000000927 27 1 -0.000000790 -0.000000319 0.000001490 28 1 -0.000002708 0.000001514 0.000001613 29 6 -0.000012129 0.000011247 0.000002629 30 1 -0.000004712 0.000007723 0.000004709 31 1 -0.000001676 0.000001948 0.000008130 32 1 -0.000003606 0.000005593 0.000006737 33 1 -0.000003067 0.000008117 -0.000000185 34 1 -0.000003572 0.000005607 -0.000004813 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934826 RMS 0.002403577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006807948 RMS 0.000820214 Search for a local minimum. Step number 6 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 6 DE= -5.28D-08 DEPred=-6.14D-08 R= 8.61D-01 Trust test= 8.61D-01 RLast= 6.20D-03 DXMaxT set to 2.37D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00077 0.00090 0.00139 0.00239 0.00277 Eigenvalues --- 0.00380 0.01076 0.01224 0.01802 0.02009 Eigenvalues --- 0.02055 0.02139 0.02174 0.02290 0.02364 Eigenvalues --- 0.02404 0.02406 0.02518 0.02915 0.03028 Eigenvalues --- 0.03203 0.03680 0.03942 0.04350 0.04520 Eigenvalues --- 0.04920 0.05234 0.05279 0.05400 0.05528 Eigenvalues --- 0.06671 0.06907 0.08472 0.09072 0.11260 Eigenvalues --- 0.11768 0.12506 0.12850 0.13275 0.13439 Eigenvalues --- 0.13537 0.13874 0.14227 0.14357 0.14499 Eigenvalues --- 0.15075 0.15616 0.15721 0.15933 0.16017 Eigenvalues --- 0.16040 0.16101 0.16338 0.16811 0.16842 Eigenvalues --- 0.17150 0.18634 0.19611 0.19837 0.20037 Eigenvalues --- 0.21392 0.21799 0.21996 0.23378 0.27651 Eigenvalues --- 0.30568 0.32455 0.33491 0.33581 0.33792 Eigenvalues --- 0.33898 0.34013 0.34078 0.34128 0.34246 Eigenvalues --- 0.34349 0.34398 0.34525 0.34586 0.34751 Eigenvalues --- 0.34816 0.35020 0.35126 0.35131 0.35160 Eigenvalues --- 0.35238 0.35293 0.35410 0.40528 0.41550 Eigenvalues --- 0.41868 0.45543 0.45794 0.46709 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: 6 5 4 3 2 RFO step: Lambda=-3.74311353D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81841 0.19668 -0.01726 0.00153 0.00064 Iteration 1 RMS(Cart)= 0.00072558 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 -0.00001 0.00000 2.53483 R2 2.83991 0.00000 -0.00001 0.00003 0.00002 2.83994 R3 2.06146 0.00000 0.00000 -0.00001 -0.00001 2.06146 R4 2.87584 0.00000 0.00000 0.00001 0.00001 2.87585 R5 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R6 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 R7 2.94366 -0.00001 0.00000 -0.00005 -0.00005 2.94361 R8 3.64550 0.00000 -0.00001 0.00003 0.00003 3.64553 R9 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 R10 2.06704 0.00000 0.00000 0.00001 0.00000 2.06704 R11 2.07294 0.00000 0.00001 0.00000 0.00000 2.07295 R12 3.57740 0.00000 0.00000 0.00000 0.00000 3.57740 R13 3.58233 0.00000 -0.00002 0.00004 0.00003 3.58236 R14 3.58863 0.00000 0.00000 -0.00001 -0.00001 3.58862 R15 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R16 2.07153 0.00000 0.00000 -0.00001 0.00000 2.07153 R17 2.07039 0.00000 0.00000 0.00000 0.00001 2.07040 R18 2.07334 0.00000 0.00000 0.00000 -0.00001 2.07334 R19 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R20 2.06717 0.00000 0.00000 -0.00001 -0.00001 2.06716 R21 2.66198 0.00000 0.00000 0.00001 0.00000 2.66198 R22 2.65773 0.00000 0.00000 0.00000 0.00000 2.65773 R23 2.63663 0.00000 0.00000 0.00000 0.00000 2.63663 R24 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R25 2.63913 0.00000 0.00000 0.00000 0.00000 2.63913 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R32 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 R33 2.07606 0.00000 0.00001 -0.00001 0.00000 2.07606 R34 2.06359 0.00000 0.00000 0.00001 0.00001 2.06359 A1 2.24285 0.00000 -0.00001 0.00003 0.00002 2.24287 A2 2.03359 0.00000 0.00000 0.00000 0.00001 2.03360 A3 1.99969 0.00000 0.00001 -0.00002 -0.00001 1.99968 A4 2.29444 0.00012 -0.00002 0.00002 0.00000 2.29444 A5 2.00679 0.00039 0.00000 0.00000 -0.00001 2.00679 A6 1.97272 -0.00010 0.00002 0.00000 0.00001 1.97273 A7 1.91308 0.00013 0.00001 -0.00004 -0.00004 1.91305 A8 1.87798 0.00095 -0.00001 0.00002 0.00001 1.87799 A9 2.04667 -0.00066 0.00000 -0.00005 -0.00005 2.04662 A10 1.79947 0.00236 0.00000 0.00004 0.00003 1.79950 A11 1.93716 -0.00201 -0.00003 0.00002 0.00000 1.93716 A12 1.87149 -0.00024 0.00003 0.00003 0.00006 1.87155 A13 1.92649 0.00000 0.00000 0.00002 0.00002 1.92651 A14 1.95333 0.00000 0.00001 -0.00001 0.00000 1.95334 A15 1.94895 0.00000 0.00000 -0.00001 0.00000 1.94895 A16 1.88115 0.00000 0.00001 -0.00002 -0.00001 1.88113 A17 1.86950 0.00000 -0.00001 0.00001 0.00000 1.86950 A18 1.88095 0.00000 -0.00001 0.00000 0.00000 1.88094 A19 1.89346 0.00000 0.00000 0.00002 0.00002 1.89347 A20 2.03267 0.00000 -0.00005 0.00001 -0.00004 2.03262 A21 1.87118 0.00000 0.00003 -0.00001 0.00001 1.87119 A22 1.88817 0.00000 0.00006 -0.00001 0.00005 1.88822 A23 1.92415 0.00000 -0.00001 0.00004 0.00003 1.92418 A24 1.85302 0.00000 -0.00003 -0.00003 -0.00007 1.85296 A25 1.94208 0.00000 0.00003 -0.00004 -0.00001 1.94208 A26 1.91705 0.00000 -0.00001 0.00003 0.00002 1.91706 A27 1.96679 0.00000 -0.00002 0.00001 -0.00001 1.96679 A28 1.87820 0.00000 0.00001 0.00001 0.00002 1.87822 A29 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A30 1.87604 0.00000 -0.00001 -0.00001 -0.00002 1.87602 A31 1.88744 0.00000 0.00001 0.00002 0.00003 1.88747 A32 1.96881 0.00000 -0.00002 -0.00003 -0.00005 1.96876 A33 1.96849 0.00000 0.00001 -0.00003 -0.00002 1.96847 A34 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A35 1.87942 0.00000 0.00001 0.00002 0.00003 1.87945 A36 1.88483 0.00000 -0.00001 0.00002 0.00001 1.88484 A37 2.10059 0.00000 0.00002 -0.00006 -0.00004 2.10055 A38 2.13681 0.00000 -0.00002 0.00006 0.00004 2.13685 A39 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 A40 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A41 2.09184 0.00000 0.00000 -0.00001 -0.00001 2.09183 A42 2.06814 0.00000 0.00000 0.00001 0.00001 2.06815 A43 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A44 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A45 2.09569 0.00000 0.00000 0.00000 0.00000 2.09568 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09774 A48 2.09831 0.00000 0.00000 0.00001 0.00000 2.09832 A49 2.09555 0.00000 0.00000 0.00000 0.00000 2.09554 A50 2.09536 0.00000 0.00000 0.00000 0.00000 2.09537 A51 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A52 2.12130 0.00000 0.00000 0.00000 0.00000 2.12131 A53 2.09099 0.00000 -0.00001 0.00000 0.00000 2.09098 A54 2.07090 0.00000 0.00000 0.00000 0.00000 2.07089 A55 1.91818 0.00000 0.00001 0.00000 0.00001 1.91820 A56 1.95447 0.00000 0.00001 -0.00004 -0.00003 1.95444 A57 1.96442 0.00000 -0.00001 0.00001 0.00000 1.96442 A58 1.85531 0.00000 0.00000 0.00002 0.00002 1.85533 A59 1.88044 0.00000 0.00000 0.00000 0.00000 1.88044 A60 1.88631 0.00000 -0.00002 0.00001 0.00000 1.88631 D1 0.23342 -0.00173 0.00002 -0.00022 -0.00020 0.23322 D2 -3.06640 0.00173 -0.00003 -0.00012 -0.00015 -3.06655 D3 -3.04354 -0.00173 0.00003 -0.00005 -0.00002 -3.04357 D4 -0.06017 0.00173 -0.00002 0.00005 0.00002 -0.06015 D5 2.12463 0.00000 0.00011 0.00034 0.00045 2.12508 D6 -2.10063 0.00000 0.00013 0.00034 0.00047 -2.10016 D7 0.02876 0.00000 0.00010 0.00034 0.00044 0.02920 D8 -0.88379 0.00000 0.00010 0.00018 0.00028 -0.88351 D9 1.17414 0.00000 0.00012 0.00018 0.00030 1.17443 D10 -2.97966 0.00000 0.00009 0.00017 0.00027 -2.97939 D11 -1.22173 0.00681 0.00000 0.00000 0.00000 -1.22173 D12 3.11650 0.00351 0.00001 -0.00003 -0.00003 3.11647 D13 1.00696 0.00354 -0.00003 -0.00005 -0.00008 1.00688 D14 2.07569 0.00337 0.00005 -0.00009 -0.00005 2.07564 D15 0.13073 0.00007 0.00006 -0.00013 -0.00007 0.13065 D16 -1.97881 0.00009 0.00002 -0.00015 -0.00013 -1.97894 D17 0.97662 0.00067 -0.00014 0.00008 -0.00006 0.97656 D18 3.07175 0.00067 -0.00013 0.00007 -0.00006 3.07169 D19 -1.10098 0.00067 -0.00013 0.00006 -0.00007 -1.10105 D20 -1.04462 -0.00096 -0.00014 0.00010 -0.00004 -1.04466 D21 1.05051 -0.00096 -0.00013 0.00009 -0.00004 1.05047 D22 -3.12223 -0.00096 -0.00013 0.00008 -0.00004 -3.12227 D23 -3.09032 0.00030 -0.00012 0.00005 -0.00007 -3.09040 D24 -0.99519 0.00030 -0.00011 0.00004 -0.00008 -0.99526 D25 1.11526 0.00030 -0.00011 0.00003 -0.00008 1.11518 D26 0.97011 0.00096 -0.00019 -0.00029 -0.00048 0.96963 D27 -1.16400 0.00096 -0.00023 -0.00030 -0.00053 -1.16453 D28 3.04789 0.00096 -0.00018 -0.00025 -0.00043 3.04746 D29 -3.09605 -0.00132 -0.00020 -0.00038 -0.00058 -3.09663 D30 1.05302 -0.00131 -0.00025 -0.00038 -0.00063 1.05239 D31 -1.01827 -0.00131 -0.00019 -0.00034 -0.00053 -1.01880 D32 -1.14281 0.00035 -0.00021 -0.00030 -0.00051 -1.14332 D33 3.00626 0.00035 -0.00025 -0.00031 -0.00056 3.00570 D34 0.93496 0.00036 -0.00020 -0.00026 -0.00046 0.93451 D35 -3.13307 0.00000 -0.00011 0.00009 -0.00002 -3.13309 D36 -1.05515 0.00000 -0.00008 0.00009 0.00001 -1.05514 D37 1.03593 0.00000 -0.00011 0.00010 -0.00001 1.03592 D38 -0.91327 0.00000 -0.00013 0.00010 -0.00003 -0.91330 D39 1.16465 0.00000 -0.00010 0.00011 0.00000 1.16465 D40 -3.02745 0.00000 -0.00014 0.00012 -0.00002 -3.02747 D41 1.10600 0.00000 -0.00014 0.00007 -0.00006 1.10594 D42 -3.09927 0.00000 -0.00011 0.00008 -0.00003 -3.09930 D43 -1.00819 0.00000 -0.00014 0.00009 -0.00005 -1.00824 D44 -2.99185 0.00000 0.00014 0.00019 0.00033 -2.99152 D45 -0.92640 0.00000 0.00013 0.00019 0.00032 -0.92608 D46 1.21493 0.00000 0.00011 0.00017 0.00028 1.21521 D47 1.15445 0.00000 0.00012 0.00017 0.00030 1.15475 D48 -3.06328 0.00000 0.00012 0.00017 0.00029 -3.06299 D49 -0.92195 0.00000 0.00009 0.00015 0.00025 -0.92170 D50 -0.91072 0.00000 0.00012 0.00016 0.00027 -0.91045 D51 1.15474 0.00000 0.00011 0.00015 0.00026 1.15500 D52 -2.98712 0.00000 0.00009 0.00013 0.00022 -2.98690 D53 1.10494 0.00000 0.00028 0.00054 0.00081 1.10575 D54 -2.05787 0.00000 0.00033 0.00050 0.00083 -2.05704 D55 -3.12036 0.00000 0.00029 0.00057 0.00086 -3.11950 D56 0.00002 0.00000 0.00034 0.00053 0.00088 0.00090 D57 -1.07914 0.00000 0.00034 0.00056 0.00090 -1.07824 D58 2.04125 0.00000 0.00039 0.00052 0.00091 2.04216 D59 3.12200 0.00000 0.00006 -0.00004 0.00002 3.12202 D60 -0.01936 0.00000 0.00008 -0.00005 0.00003 -0.01932 D61 0.00054 0.00000 0.00001 -0.00001 0.00001 0.00055 D62 -3.14082 0.00000 0.00004 -0.00002 0.00002 -3.14080 D63 -3.11908 0.00000 -0.00007 0.00006 -0.00001 -3.11909 D64 0.02094 0.00000 -0.00006 0.00005 -0.00002 0.02093 D65 0.00193 0.00000 -0.00002 0.00002 0.00000 0.00193 D66 -3.14123 0.00000 -0.00001 0.00001 0.00000 -3.14123 D67 -0.00233 0.00000 0.00001 -0.00002 -0.00001 -0.00234 D68 3.14080 0.00000 0.00001 -0.00001 0.00000 3.14080 D69 3.13903 0.00000 -0.00002 -0.00001 -0.00003 3.13901 D70 -0.00103 0.00000 -0.00002 0.00000 -0.00001 -0.00104 D71 0.00165 0.00000 -0.00002 0.00003 0.00001 0.00166 D72 -3.14000 0.00000 -0.00001 0.00003 0.00002 -3.13998 D73 -3.14147 0.00000 -0.00002 0.00001 0.00000 -3.14148 D74 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00006 D75 0.00077 0.00000 0.00001 -0.00001 0.00000 0.00076 D76 -3.14151 0.00000 0.00001 -0.00001 0.00000 -3.14150 D77 -3.14076 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D78 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -0.00261 0.00000 0.00001 -0.00001 0.00000 -0.00261 D80 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D81 3.13966 0.00000 0.00001 -0.00002 -0.00001 3.13965 D82 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002545 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-1.774638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081161 0.281819 -0.048427 2 6 0 1.067004 -0.297275 0.653034 3 6 0 1.992109 0.249124 1.730811 4 1 0 2.701992 0.963000 1.281929 5 6 0 2.912357 -0.917780 2.197589 6 1 0 3.449408 -1.346653 1.342039 7 1 0 3.656885 -0.584212 2.926201 8 1 0 2.335246 -1.729957 2.656526 9 14 0 1.168233 0.993343 3.308440 10 6 0 0.027941 -0.315162 4.064275 11 1 0 -0.472541 0.064534 4.962823 12 1 0 -0.749955 -0.592010 3.343235 13 1 0 0.561205 -1.231280 4.341256 14 6 0 0.165464 2.583940 3.067328 15 1 0 -0.107615 2.969111 4.057700 16 1 0 0.733830 3.371503 2.559328 17 1 0 -0.760040 2.420519 2.507563 18 6 0 2.564613 1.427177 4.520125 19 6 0 3.523406 2.402122 4.181720 20 6 0 4.546936 2.758400 5.060445 21 6 0 4.636485 2.145137 6.311958 22 6 0 3.699468 1.176709 6.673018 23 6 0 2.679702 0.824221 5.785507 24 1 0 1.962168 0.065752 6.090216 25 1 0 3.761894 0.694383 7.645551 26 1 0 5.431480 2.420838 7.000219 27 1 0 5.273062 3.514130 4.770776 28 1 0 3.474573 2.897174 3.212800 29 6 0 -0.242394 1.743851 -0.175977 30 1 0 -0.210526 2.043208 -1.232600 31 1 0 -1.256461 1.973088 0.179051 32 1 0 0.459289 2.377339 0.370661 33 1 0 -0.496886 -0.369710 -0.705226 34 1 0 1.145089 -1.379739 0.531564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.611222 1.521833 0.000000 4 H 3.017053 2.158006 1.102292 0.000000 5 C 3.807795 2.485157 1.557692 2.102384 0.000000 6 H 3.991291 2.692911 2.195761 2.428320 1.097415 7 H 4.731197 3.457905 2.212438 2.451391 1.093830 8 H 4.055233 2.770378 2.211662 3.045658 1.096956 9 Si 3.599521 2.954171 1.929131 2.541669 2.815733 10 C 4.156145 3.566026 3.101843 4.065181 3.488198 11 H 5.046428 4.590795 4.068719 4.943064 4.479844 12 H 3.599681 3.259661 3.290339 4.310797 3.851125 13 H 4.667893 3.838122 3.324681 4.330971 3.197110 14 C 3.874894 3.865617 3.251811 3.499867 4.534746 15 H 4.910952 4.862176 4.149889 4.429816 5.261955 16 H 4.095427 4.147879 3.466837 3.362484 4.824396 17 H 3.437259 3.763480 3.590631 3.951229 4.972608 18 C 5.324570 4.491210 3.081532 3.274178 3.318723 19 C 5.851401 5.076642 3.603780 3.339848 3.915599 20 C 7.223377 6.393149 4.889792 4.572140 4.937823 21 C 8.042229 7.122500 5.619119 5.517328 5.411295 22 C 7.685754 6.733700 5.310452 5.486754 5.003589 23 C 6.409478 5.495528 4.152599 4.505770 3.995229 24 H 6.424003 5.522324 4.363362 4.946919 4.125863 25 H 8.539046 7.559175 6.189874 6.456875 5.744657 26 H 9.104105 8.168449 6.656747 6.501864 6.368486 27 H 7.786423 7.012384 5.537716 5.028988 5.642344 28 H 5.384323 4.749032 3.377301 2.840102 3.987558 29 C 1.502829 2.562807 3.295915 3.377074 4.761360 30 H 2.142391 3.265817 4.105136 3.996557 5.503276 31 H 2.168264 3.282940 3.991644 4.231544 5.459914 32 H 2.170212 2.757284 2.954462 2.803655 4.495889 33 H 1.090877 2.072648 3.537277 3.994712 4.511059 34 H 2.056479 1.092053 2.192905 2.911258 2.472303 6 7 8 9 10 6 H 0.000000 7 H 1.770292 0.000000 8 H 1.765263 1.769798 0.000000 9 Si 3.813931 2.971224 3.033689 0.000000 10 C 4.492324 3.812720 3.050747 1.893077 0.000000 11 H 5.521160 4.649824 4.052514 2.508348 1.096376 12 H 4.712633 4.426535 3.359308 2.488775 1.096205 13 H 4.165373 3.464723 2.496841 2.526685 1.095609 14 C 5.404671 4.716686 4.846279 1.895701 3.068813 15 H 6.217157 5.298854 5.478329 2.468367 3.287076 16 H 5.578275 4.932193 5.347791 2.530913 4.044088 17 H 5.767971 5.358442 5.179714 2.529126 3.244722 18 C 4.310130 2.789146 3.673296 1.899018 3.110989 19 C 4.703465 3.242274 4.562019 2.879951 4.428962 20 C 5.646465 4.064510 5.551193 4.195305 5.555219 21 C 6.188848 4.457837 5.802951 4.730383 5.687164 22 C 5.903323 4.140205 5.142180 4.214399 4.744611 23 C 5.004952 3.333796 4.053763 2.906716 3.360457 24 H 5.172229 3.647671 3.892811 3.037932 2.826794 25 H 6.633079 4.890613 5.727401 5.062311 5.271349 26 H 7.080791 5.364433 6.758952 5.817409 6.730802 27 H 6.221668 4.776075 6.371911 5.034124 6.532527 28 H 4.637936 3.497918 4.797692 2.992144 4.787838 29 C 5.048266 5.499797 5.170555 3.833314 4.721478 30 H 5.613825 6.257462 5.986905 4.860477 5.803074 31 H 5.875238 6.182846 5.722830 4.078249 4.688363 32 H 4.873654 5.052345 5.061054 3.323942 4.591123 33 H 4.551807 5.521511 4.601371 4.554124 4.798600 34 H 2.442919 3.560375 2.460608 3.652820 3.855048 11 12 13 14 15 11 H 0.000000 12 H 1.769485 0.000000 13 H 1.770342 1.767442 0.000000 14 C 3.216731 3.316742 4.041708 0.000000 15 H 3.064145 3.688447 4.262746 1.097162 0.000000 16 H 4.262413 4.304134 4.938692 1.096066 1.764955 17 H 3.414912 3.126305 4.294619 1.093892 1.769049 18 C 3.358137 4.055681 3.333621 3.033915 3.119647 19 C 4.694895 5.284837 4.690597 3.542698 3.677115 20 C 5.697508 6.498547 5.685141 4.816664 4.765999 21 C 5.679016 6.731941 5.647280 5.541679 5.316681 22 C 4.644067 5.832083 4.591756 5.241230 4.954440 23 C 3.345231 4.442178 3.286180 4.099573 3.918546 24 H 2.683062 3.915886 2.589179 4.325190 4.104219 25 H 5.052146 6.365651 4.987079 6.120855 5.746318 26 H 6.675374 7.788512 6.642863 6.574585 6.296078 27 H 6.704368 7.427986 6.701119 5.463931 5.455016 28 H 5.163927 5.480699 5.177380 3.327083 3.681182 29 C 5.411131 4.254259 5.468324 3.375074 4.409472 30 H 6.508999 5.307883 6.510431 4.350073 5.371700 31 H 5.209759 4.104672 5.558402 3.276760 4.166032 32 H 5.225450 4.372128 5.366390 2.720484 3.777013 33 H 5.684711 4.062449 5.227699 4.836830 5.829641 34 H 4.933428 3.480977 3.857034 4.806300 5.737194 16 17 18 19 20 16 H 0.000000 17 H 1.771637 0.000000 18 C 3.313140 4.011291 0.000000 19 C 3.369509 4.599028 1.408659 0.000000 20 C 4.601223 5.898760 2.448204 1.395243 0.000000 21 C 5.551299 6.608460 2.831746 2.417209 1.396566 22 C 5.525810 6.227785 2.446545 2.781942 2.412539 23 C 4.547888 5.012475 1.406411 2.402861 2.784479 24 H 4.990388 5.078459 2.163701 3.396829 3.871926 25 H 6.496600 7.058779 3.426187 3.869286 3.399888 26 H 6.534002 7.649764 3.918821 3.403679 2.158493 27 H 5.051283 6.535781 3.428395 2.155189 1.087333 28 H 2.857216 4.319318 2.167491 1.089159 2.140797 29 C 3.329288 2.815533 5.480232 5.796904 7.168480 30 H 4.127335 3.799098 6.416754 6.586800 7.921322 31 H 3.403314 2.422519 5.808920 6.249205 7.623919 32 H 2.419504 2.460687 4.749026 4.890154 6.232827 33 H 5.115531 4.263408 6.317110 6.908549 8.274550 34 H 5.182207 4.687862 5.079611 5.769100 7.014807 21 22 23 24 25 21 C 0.000000 22 C 1.395070 0.000000 23 C 2.418878 1.397085 0.000000 24 H 3.394847 2.142918 1.087648 0.000000 25 H 2.155938 1.087362 2.155867 2.460337 0.000000 26 H 1.087074 2.157495 3.405436 4.290765 2.486890 27 H 2.157455 3.399744 3.871795 4.959259 4.301039 28 H 3.394168 3.870877 3.398201 4.310898 4.958238 29 C 8.127595 7.922668 6.702511 6.851371 8.849407 30 H 8.967957 8.862148 7.687208 7.890156 9.819420 31 H 8.506995 8.207744 6.945906 6.995668 9.086672 32 H 7.266491 7.187488 6.054995 6.349440 8.164776 33 H 9.050792 8.627821 7.324329 7.239793 9.434245 34 H 7.617582 7.125851 5.900542 5.801351 7.858656 26 27 28 29 30 26 H 0.000000 27 H 2.488132 0.000000 28 H 4.289629 2.458146 0.000000 29 C 9.173273 7.617381 5.160408 0.000000 30 H 9.987699 8.262800 5.837019 1.098673 0.000000 31 H 9.563334 8.129785 5.695634 1.098602 1.758310 32 H 8.287075 6.620099 4.176113 1.092007 1.769390 33 H 10.114671 8.852294 6.464979 2.193630 2.486424 34 H 8.640662 7.678609 5.559453 3.490349 4.082466 31 32 33 34 31 H 0.000000 32 H 1.773113 0.000000 33 H 2.616793 3.101304 0.000000 34 H 4.139221 3.822544 2.290390 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1374825 0.3344583 0.3293517 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.9557161119 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000053 0.000014 -0.000025 Rot= 1.000000 -0.000002 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) = -796.931322346 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 0.006025499 0.002481177 -0.006427978 2 6 -0.010928006 -0.002305557 0.010552392 3 6 0.010588923 -0.006781889 -0.005655593 4 1 -0.005693368 0.006625760 0.001528635 5 6 0.000000382 0.000005876 -0.000006614 6 1 0.000000342 0.000005263 -0.000006899 7 1 0.000001850 0.000001351 -0.000005705 8 1 0.000002270 0.000001159 -0.000006161 9 14 0.000000678 -0.000000613 -0.000000518 10 6 0.000001687 -0.000002718 -0.000000637 11 1 0.000003303 -0.000006690 0.000001038 12 1 0.000002294 -0.000003646 -0.000001216 13 1 0.000003688 -0.000005429 -0.000003971 14 6 -0.000003706 -0.000003115 0.000006960 15 1 -0.000000379 -0.000004433 0.000006409 16 1 -0.000002341 0.000000631 0.000006145 17 1 -0.000001109 -0.000000670 0.000006574 18 6 0.000000307 -0.000001988 -0.000000301 19 6 0.000001201 0.000000307 0.000001816 20 6 -0.000000093 -0.000000884 0.000000348 21 6 0.000002048 -0.000005884 -0.000000352 22 6 0.000004889 -0.000006046 -0.000001998 23 6 0.000003120 -0.000004941 -0.000001049 24 1 0.000004262 -0.000006330 -0.000002123 25 1 0.000005388 -0.000008378 -0.000002662 26 1 0.000002892 -0.000005203 -0.000000676 27 1 -0.000000897 -0.000000340 0.000001648 28 1 -0.000001473 0.000001622 0.000002122 29 6 -0.000004150 0.000004273 0.000001104 30 1 -0.000005699 0.000007649 0.000005202 31 1 -0.000004265 0.000004158 0.000005806 32 1 -0.000004880 0.000004313 0.000005205 33 1 -0.000003122 0.000006571 -0.000001223 34 1 -0.000001536 0.000004640 -0.000005728 ------------------------------------------------------------------- Cartesian Forces: Max 0.010928006 RMS 0.002402266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006808069 RMS 0.000820227 Search for a local minimum. Step number 7 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 6 7 DE= 1.93D-08 DEPred=-1.77D-08 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.96D-03 DXMaxT set to 1.18D-01 ITU= -1 0 0 1 1 1 0 Eigenvalues --- 0.00079 0.00095 0.00149 0.00250 0.00277 Eigenvalues --- 0.00396 0.01064 0.01245 0.01824 0.02009 Eigenvalues --- 0.02058 0.02140 0.02175 0.02290 0.02379 Eigenvalues --- 0.02405 0.02452 0.02518 0.02908 0.03051 Eigenvalues --- 0.03210 0.03681 0.03937 0.04354 0.04553 Eigenvalues --- 0.04892 0.05234 0.05280 0.05420 0.05529 Eigenvalues --- 0.06659 0.06909 0.08429 0.08904 0.11292 Eigenvalues --- 0.12176 0.12473 0.12883 0.13250 0.13333 Eigenvalues --- 0.13515 0.13828 0.14221 0.14338 0.14525 Eigenvalues --- 0.15074 0.15559 0.15719 0.15933 0.16012 Eigenvalues --- 0.16040 0.16102 0.16348 0.16807 0.16878 Eigenvalues --- 0.17148 0.18634 0.19647 0.19860 0.20020 Eigenvalues --- 0.21384 0.21791 0.21989 0.23370 0.27549 Eigenvalues --- 0.30654 0.32446 0.33466 0.33620 0.33804 Eigenvalues --- 0.33898 0.33980 0.34079 0.34109 0.34249 Eigenvalues --- 0.34340 0.34389 0.34521 0.34621 0.34750 Eigenvalues --- 0.34819 0.35008 0.35125 0.35132 0.35160 Eigenvalues --- 0.35236 0.35294 0.35379 0.41347 0.41539 Eigenvalues --- 0.42010 0.45534 0.45792 0.46710 0.60192 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.74203930D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75900 0.19946 0.03355 0.00613 0.00187 Iteration 1 RMS(Cart)= 0.00014767 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R2 2.83994 0.00000 -0.00001 0.00000 0.00000 2.83993 R3 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R4 2.87585 0.00000 0.00000 0.00000 -0.00001 2.87584 R5 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R6 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 R7 2.94361 0.00000 0.00001 -0.00001 0.00000 2.94361 R8 3.64553 0.00000 -0.00001 0.00000 0.00000 3.64553 R9 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 R10 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R11 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R12 3.57740 0.00000 0.00000 0.00001 0.00001 3.57740 R13 3.58236 0.00000 -0.00001 0.00000 -0.00001 3.58235 R14 3.58862 0.00000 0.00000 0.00000 0.00001 3.58863 R15 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R16 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R17 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R18 2.07334 0.00000 0.00000 0.00000 0.00000 2.07333 R19 2.07126 0.00000 0.00000 0.00000 0.00000 2.07127 R20 2.06716 0.00000 0.00000 0.00000 0.00000 2.06715 R21 2.66198 0.00000 0.00000 0.00000 0.00000 2.66198 R22 2.65773 0.00000 0.00000 0.00000 0.00000 2.65773 R23 2.63663 0.00000 0.00000 0.00000 0.00000 2.63663 R24 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R25 2.63913 0.00000 0.00000 0.00000 0.00000 2.63913 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63630 0.00000 0.00000 0.00000 0.00000 2.63630 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R30 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R31 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R32 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 R33 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R34 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A1 2.24287 0.00000 -0.00001 0.00000 -0.00001 2.24287 A2 2.03360 0.00000 0.00000 0.00001 0.00000 2.03360 A3 1.99968 0.00000 0.00000 0.00000 0.00000 1.99968 A4 2.29444 0.00013 0.00000 -0.00001 -0.00001 2.29443 A5 2.00679 0.00038 0.00000 0.00000 0.00000 2.00678 A6 1.97273 -0.00011 0.00000 0.00001 0.00001 1.97274 A7 1.91305 0.00012 0.00001 -0.00001 0.00000 1.91305 A8 1.87799 0.00094 -0.00001 0.00001 0.00000 1.87799 A9 2.04662 -0.00065 0.00002 0.00002 0.00004 2.04666 A10 1.79950 0.00237 -0.00001 0.00000 -0.00001 1.79949 A11 1.93716 -0.00201 -0.00001 -0.00001 -0.00002 1.93713 A12 1.87155 -0.00025 -0.00001 -0.00001 -0.00002 1.87154 A13 1.92651 0.00000 0.00000 0.00001 0.00000 1.92651 A14 1.95334 0.00000 0.00000 0.00000 0.00001 1.95334 A15 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A16 1.88113 0.00000 0.00000 -0.00001 -0.00001 1.88113 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86950 A18 1.88094 0.00000 0.00000 0.00000 -0.00001 1.88094 A19 1.89347 0.00000 0.00000 0.00000 0.00000 1.89348 A20 2.03262 0.00000 0.00000 0.00003 0.00002 2.03264 A21 1.87119 0.00000 0.00000 -0.00002 -0.00002 1.87117 A22 1.88822 0.00000 0.00000 -0.00002 -0.00001 1.88820 A23 1.92418 0.00000 -0.00001 0.00001 0.00000 1.92418 A24 1.85296 0.00000 0.00001 0.00000 0.00000 1.85296 A25 1.94208 0.00000 0.00001 0.00000 0.00000 1.94208 A26 1.91706 0.00000 -0.00001 0.00000 -0.00001 1.91706 A27 1.96679 0.00000 0.00000 0.00001 0.00001 1.96680 A28 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A29 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A30 1.87602 0.00000 0.00000 -0.00001 -0.00001 1.87601 A31 1.88747 0.00000 0.00000 -0.00001 -0.00001 1.88746 A32 1.96876 0.00000 0.00000 -0.00001 -0.00001 1.96875 A33 1.96847 0.00000 0.00001 0.00000 0.00001 1.96848 A34 1.87044 0.00000 0.00000 0.00000 0.00000 1.87044 A35 1.87945 0.00000 -0.00001 0.00001 0.00001 1.87946 A36 1.88484 0.00000 -0.00001 0.00001 0.00000 1.88484 A37 2.10055 0.00000 0.00001 0.00000 0.00001 2.10056 A38 2.13685 0.00000 -0.00001 0.00000 -0.00001 2.13684 A39 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 A40 2.12321 0.00000 0.00000 0.00000 0.00000 2.12321 A41 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A42 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A43 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A44 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A45 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A48 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A49 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A50 2.09537 0.00000 0.00000 0.00000 0.00000 2.09537 A51 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A52 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A53 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A54 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 A55 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A56 1.95444 0.00000 0.00001 0.00000 0.00001 1.95445 A57 1.96442 0.00000 0.00000 -0.00001 -0.00001 1.96441 A58 1.85533 0.00000 0.00000 0.00001 0.00000 1.85534 A59 1.88044 0.00000 0.00000 0.00000 0.00000 1.88044 A60 1.88631 0.00000 0.00000 0.00000 -0.00001 1.88630 D1 0.23322 -0.00173 0.00003 0.00000 0.00003 0.23325 D2 -3.06655 0.00173 0.00001 0.00002 0.00003 -3.06652 D3 -3.04357 -0.00173 0.00000 -0.00002 -0.00001 -3.04358 D4 -0.06015 0.00173 -0.00001 0.00000 -0.00001 -0.06016 D5 2.12508 0.00000 -0.00006 -0.00009 -0.00015 2.12493 D6 -2.10016 0.00000 -0.00006 -0.00008 -0.00014 -2.10030 D7 0.02920 0.00000 -0.00006 -0.00009 -0.00015 0.02905 D8 -0.88351 0.00000 -0.00003 -0.00008 -0.00011 -0.88362 D9 1.17443 0.00000 -0.00003 -0.00007 -0.00010 1.17434 D10 -2.97939 0.00000 -0.00003 -0.00008 -0.00011 -2.97950 D11 -1.22173 0.00681 0.00000 0.00000 0.00000 -1.22173 D12 3.11647 0.00351 0.00001 0.00001 0.00002 3.11649 D13 1.00688 0.00354 0.00001 0.00000 0.00001 1.00689 D14 2.07564 0.00336 0.00002 -0.00001 0.00000 2.07565 D15 0.13065 0.00007 0.00003 -0.00001 0.00002 0.13067 D16 -1.97894 0.00010 0.00003 -0.00002 0.00001 -1.97893 D17 0.97656 0.00066 -0.00002 -0.00002 -0.00004 0.97652 D18 3.07169 0.00066 -0.00002 -0.00002 -0.00004 3.07165 D19 -1.10105 0.00066 -0.00002 -0.00002 -0.00004 -1.10109 D20 -1.04466 -0.00096 -0.00002 -0.00002 -0.00004 -1.04470 D21 1.05047 -0.00096 -0.00002 -0.00002 -0.00004 1.05043 D22 -3.12227 -0.00096 -0.00002 -0.00002 -0.00004 -3.12231 D23 -3.09040 0.00030 0.00000 0.00000 0.00000 -3.09039 D24 -0.99526 0.00030 0.00000 0.00000 0.00000 -0.99526 D25 1.11518 0.00030 0.00000 0.00000 0.00000 1.11518 D26 0.96963 0.00096 0.00008 0.00004 0.00012 0.96975 D27 -1.16453 0.00095 0.00008 0.00004 0.00012 -1.16441 D28 3.04746 0.00096 0.00007 0.00004 0.00011 3.04758 D29 -3.09663 -0.00131 0.00010 0.00004 0.00014 -3.09649 D30 1.05239 -0.00131 0.00010 0.00004 0.00014 1.05253 D31 -1.01880 -0.00131 0.00010 0.00004 0.00013 -1.01867 D32 -1.14332 0.00036 0.00008 0.00002 0.00010 -1.14322 D33 3.00570 0.00036 0.00008 0.00003 0.00011 3.00581 D34 0.93451 0.00036 0.00007 0.00003 0.00010 0.93461 D35 -3.13309 0.00000 -0.00001 -0.00008 -0.00009 -3.13317 D36 -1.05514 0.00000 -0.00001 -0.00007 -0.00008 -1.05522 D37 1.03592 0.00000 -0.00001 -0.00008 -0.00009 1.03583 D38 -0.91330 0.00000 -0.00001 -0.00006 -0.00007 -0.91336 D39 1.16465 0.00000 -0.00001 -0.00005 -0.00007 1.16459 D40 -3.02747 0.00000 -0.00001 -0.00006 -0.00008 -3.02755 D41 1.10594 0.00000 0.00000 -0.00006 -0.00007 1.10587 D42 -3.09930 0.00000 -0.00001 -0.00006 -0.00007 -3.09936 D43 -1.00824 0.00000 -0.00001 -0.00007 -0.00008 -1.00832 D44 -2.99152 0.00000 -0.00003 -0.00005 -0.00008 -2.99160 D45 -0.92608 0.00000 -0.00003 -0.00006 -0.00009 -0.92617 D46 1.21521 0.00000 -0.00003 -0.00006 -0.00009 1.21512 D47 1.15475 0.00000 -0.00004 -0.00005 -0.00009 1.15466 D48 -3.06299 0.00000 -0.00004 -0.00006 -0.00010 -3.06309 D49 -0.92170 0.00000 -0.00003 -0.00006 -0.00010 -0.92180 D50 -0.91045 0.00000 -0.00003 -0.00006 -0.00009 -0.91054 D51 1.15500 0.00000 -0.00003 -0.00007 -0.00010 1.15490 D52 -2.98690 0.00000 -0.00003 -0.00007 -0.00010 -2.98700 D53 1.10575 0.00000 -0.00018 0.00010 -0.00008 1.10567 D54 -2.05704 0.00000 -0.00017 0.00012 -0.00005 -2.05708 D55 -3.11950 0.00000 -0.00018 0.00009 -0.00008 -3.11958 D56 0.00090 0.00000 -0.00017 0.00011 -0.00005 0.00084 D57 -1.07824 0.00000 -0.00017 0.00008 -0.00010 -1.07833 D58 2.04216 0.00000 -0.00016 0.00010 -0.00006 2.04210 D59 3.12202 0.00000 0.00001 0.00002 0.00004 3.12206 D60 -0.01932 0.00000 0.00001 0.00002 0.00003 -0.01930 D61 0.00055 0.00000 0.00000 0.00000 0.00001 0.00055 D62 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14081 D63 -3.11909 0.00000 -0.00002 -0.00003 -0.00005 -3.11914 D64 0.02093 0.00000 -0.00002 -0.00003 -0.00004 0.02089 D65 0.00193 0.00000 0.00000 -0.00001 -0.00002 0.00192 D66 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D67 -0.00234 0.00000 0.00000 0.00000 0.00001 -0.00233 D68 3.14080 0.00000 0.00000 0.00000 0.00000 3.14079 D69 3.13901 0.00000 0.00001 0.00001 0.00002 3.13902 D70 -0.00104 0.00000 0.00000 0.00000 0.00001 -0.00103 D71 0.00166 0.00000 -0.00001 -0.00001 -0.00002 0.00165 D72 -3.13998 0.00000 -0.00001 0.00000 -0.00001 -3.13999 D73 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D74 0.00006 0.00000 0.00000 0.00001 0.00000 0.00007 D75 0.00076 0.00000 0.00000 0.00000 0.00001 0.00077 D76 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D77 -3.14077 0.00000 0.00000 -0.00001 0.00000 -3.14078 D78 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D80 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D81 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D82 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.607686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5218 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9291 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8931 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8957 -DE/DX = 0.0 ! ! R14 R(9,18) 1.899 -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) 1.0956 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0972 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0961 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0939 -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) 1.0892 -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) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,32) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.5073 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.5164 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.5731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.4615 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 114.9805 -DE/DX = 0.0004 ! ! A6 A(3,2,34) 113.029 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.6094 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 107.6008 -DE/DX = 0.0009 ! ! A9 A(2,3,9) 117.2625 -DE/DX = -0.0006 ! ! A10 A(4,3,5) 103.104 -DE/DX = 0.0024 ! ! A11 A(4,3,9) 110.991 -DE/DX = -0.002 ! ! A12 A(5,3,9) 107.232 -DE/DX = -0.0003 ! ! A13 A(3,5,6) 110.3807 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.9179 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6666 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.781 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1145 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7702 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.4881 -DE/DX = 0.0 ! ! A20 A(3,9,14) 116.4607 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.2115 -DE/DX = 0.0 ! ! A22 A(10,9,14) 108.1868 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2472 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.1666 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2727 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8396 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6887 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.614 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7326 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.488 -DE/DX = 0.0 ! ! A31 A(9,14,15) 108.1441 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.8017 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.7853 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1683 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6845 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.9932 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3526 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.4326 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2043 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6509 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.853 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4961 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9533 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9727 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0739 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5836 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1917 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2247 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0657 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0556 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8787 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5419 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8045 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6535 -DE/DX = 0.0 ! ! A55 A(1,29,30) 109.9046 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.9811 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.553 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3029 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7413 -DE/DX = 0.0 ! ! A60 A(31,29,32) 108.0774 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 13.3624 -DE/DX = -0.0017 ! ! D2 D(29,1,2,34) -175.7005 -DE/DX = 0.0017 ! ! D3 D(33,1,2,3) -174.3835 -DE/DX = -0.0017 ! ! D4 D(33,1,2,34) -3.4463 -DE/DX = 0.0017 ! ! D5 D(2,1,29,30) 121.7582 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.3304 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.6729 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -50.6213 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 67.2901 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -170.7066 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -69.9998 -DE/DX = 0.0068 ! ! D12 D(1,2,3,5) 178.5606 -DE/DX = 0.0035 ! ! D13 D(1,2,3,9) 57.69 -DE/DX = 0.0035 ! ! D14 D(34,2,3,4) 118.9255 -DE/DX = 0.0034 ! ! D15 D(34,2,3,5) 7.4859 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -113.3848 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 55.9528 -DE/DX = 0.0007 ! ! D18 D(2,3,5,7) 175.995 -DE/DX = 0.0007 ! ! D19 D(2,3,5,8) -63.0854 -DE/DX = 0.0007 ! ! D20 D(4,3,5,6) -59.8547 -DE/DX = -0.001 ! ! D21 D(4,3,5,7) 60.1875 -DE/DX = -0.001 ! ! D22 D(4,3,5,8) -178.8929 -DE/DX = -0.001 ! ! D23 D(9,3,5,6) -177.0666 -DE/DX = 0.0003 ! ! D24 D(9,3,5,7) -57.0244 -DE/DX = 0.0003 ! ! D25 D(9,3,5,8) 63.8951 -DE/DX = 0.0003 ! ! D26 D(2,3,9,10) 55.5559 -DE/DX = 0.001 ! ! D27 D(2,3,9,14) -66.7226 -DE/DX = 0.001 ! ! D28 D(2,3,9,18) 174.6068 -DE/DX = 0.001 ! ! D29 D(4,3,9,10) -177.4239 -DE/DX = -0.0013 ! ! D30 D(4,3,9,14) 60.2977 -DE/DX = -0.0013 ! ! D31 D(4,3,9,18) -58.373 -DE/DX = -0.0013 ! ! D32 D(5,3,9,10) -65.5076 -DE/DX = 0.0004 ! ! D33 D(5,3,9,14) 172.214 -DE/DX = 0.0004 ! ! D34 D(5,3,9,18) 53.5433 -DE/DX = 0.0004 ! ! D35 D(3,9,10,11) -179.5127 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.4549 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.3539 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -52.3281 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 66.7298 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -173.4614 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.3654 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.5768 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.768 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.4016 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.0603 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 69.6263 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 66.1624 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -175.4963 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -52.8097 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -52.1647 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 66.1765 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -171.1368 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.3548 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.8597 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -178.7341 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.0514 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.7784 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 117.0071 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 178.8787 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -1.1072 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0312 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9546 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -178.7109 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 1.199 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.1107 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9793 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1343 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9543 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8518 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0596 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0954 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9078 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9933 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0035 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0437 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9949 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9531 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0084 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1497 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9393 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8888 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01104767 RMS(Int)= 0.00513119 Iteration 2 RMS(Cart)= 0.00012628 RMS(Int)= 0.00513103 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00513103 Iteration 1 RMS(Cart)= 0.00665442 RMS(Int)= 0.00312176 Iteration 2 RMS(Cart)= 0.00402414 RMS(Int)= 0.00347370 Iteration 3 RMS(Cart)= 0.00243911 RMS(Int)= 0.00396874 Iteration 4 RMS(Cart)= 0.00148046 RMS(Int)= 0.00433972 Iteration 5 RMS(Cart)= 0.00089936 RMS(Int)= 0.00458470 Iteration 6 RMS(Cart)= 0.00054664 RMS(Int)= 0.00473968 Iteration 7 RMS(Cart)= 0.00033235 RMS(Int)= 0.00483594 Iteration 8 RMS(Cart)= 0.00020211 RMS(Int)= 0.00489517 Iteration 9 RMS(Cart)= 0.00012292 RMS(Int)= 0.00493145 Iteration 10 RMS(Cart)= 0.00007476 RMS(Int)= 0.00495361 Iteration 11 RMS(Cart)= 0.00004548 RMS(Int)= 0.00496712 Iteration 12 RMS(Cart)= 0.00002766 RMS(Int)= 0.00497534 Iteration 13 RMS(Cart)= 0.00001683 RMS(Int)= 0.00498035 Iteration 14 RMS(Cart)= 0.00001024 RMS(Int)= 0.00498340 Iteration 15 RMS(Cart)= 0.00000623 RMS(Int)= 0.00498526 Iteration 16 RMS(Cart)= 0.00000379 RMS(Int)= 0.00498639 Iteration 17 RMS(Cart)= 0.00000230 RMS(Int)= 0.00498708 Iteration 18 RMS(Cart)= 0.00000140 RMS(Int)= 0.00498749 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.00498775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082076 0.300407 -0.056871 2 6 0 1.039934 -0.298389 0.666584 3 6 0 1.979158 0.237205 1.737562 4 1 0 2.663072 0.979484 1.294317 5 6 0 2.902712 -0.927132 2.204221 6 1 0 3.441326 -1.354092 1.348697 7 1 0 3.646003 -0.591631 2.933210 8 1 0 2.327865 -1.741193 2.662663 9 14 0 1.160566 0.979381 3.318899 10 6 0 0.032645 -0.334464 4.084001 11 1 0 -0.464503 0.043854 4.984981 12 1 0 -0.748052 -0.617109 3.368251 13 1 0 0.572960 -1.246973 4.359237 14 6 0 0.146969 2.563614 3.081181 15 1 0 -0.122374 2.948868 4.072544 16 1 0 0.707594 3.353642 2.568419 17 1 0 -0.780927 2.393781 2.527312 18 6 0 2.561775 1.423574 4.521232 19 6 0 3.512788 2.403465 4.175217 20 6 0 4.539594 2.767276 5.047010 21 6 0 4.640386 2.156800 6.299038 22 6 0 3.711248 1.183601 6.667567 23 6 0 2.688123 0.823595 5.786960 24 1 0 1.976891 0.061525 6.097419 25 1 0 3.782439 0.703408 7.640557 26 1 0 5.437971 2.438359 6.981914 27 1 0 5.259521 3.526688 4.751546 28 1 0 3.455143 2.896466 3.205730 29 6 0 -0.199551 1.769408 -0.203181 30 1 0 -0.141597 2.057812 -1.261773 31 1 0 -1.212974 2.029249 0.132228 32 1 0 0.509664 2.388911 0.349752 33 1 0 -0.502244 -0.341520 -0.717573 34 1 0 1.108386 -1.381225 0.542612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341430 0.000000 3 C 2.612069 1.521840 0.000000 4 H 2.991386 2.159071 1.102354 0.000000 5 C 3.817771 2.495915 1.557692 2.126156 0.000000 6 H 3.999693 2.710438 2.195764 2.460531 1.097415 7 H 4.736865 3.466292 2.212446 2.473970 1.093831 8 H 4.075237 2.779349 2.211666 3.063791 1.096956 9 Si 3.608320 2.946528 1.929130 2.521202 2.812894 10 C 4.189550 3.562959 3.101854 4.053141 3.481683 11 H 5.077878 4.585740 4.068733 4.927284 4.473653 12 H 3.641759 3.255377 3.290391 4.299544 3.844368 13 H 4.705036 3.841037 3.324659 4.326594 3.189692 14 C 3.869586 3.849511 3.251831 3.468880 4.533045 15 H 4.910012 4.847288 4.149902 4.399514 5.259767 16 H 4.075005 4.130951 3.466897 3.329242 4.824543 17 H 3.435839 3.745079 3.590625 3.921943 4.970116 18 C 5.326298 4.487703 3.081515 3.258905 3.318223 19 C 5.839795 5.072034 3.603729 3.324052 3.917894 20 C 7.211415 6.390153 4.889738 4.560728 4.940595 21 C 8.038779 7.121499 5.619078 5.508455 5.412732 22 C 7.692138 6.733796 5.310438 5.478335 5.003037 23 C 6.419935 5.494873 4.152602 4.495417 3.993383 24 H 6.443809 5.522807 4.363396 4.937944 4.122085 25 H 8.550175 7.560505 6.189872 6.450113 5.743372 26 H 9.099503 8.167981 6.656703 6.494393 6.370276 27 H 7.767605 7.008783 5.537651 5.018189 5.646231 28 H 5.362991 4.742109 3.377235 2.820585 3.991002 29 C 1.502892 2.562927 3.295588 3.325821 4.763502 30 H 2.142496 3.265924 4.099783 3.944940 5.494618 31 H 2.168366 3.283143 3.997277 4.180453 5.474689 32 H 2.170259 2.757381 2.952164 2.741506 4.490199 33 H 1.090884 2.072694 3.538356 3.976428 4.524771 34 H 2.059266 1.092057 2.192138 2.924903 2.487319 6 7 8 9 10 6 H 0.000000 7 H 1.770288 0.000000 8 H 1.765262 1.769796 0.000000 9 Si 3.811647 2.965507 3.032285 0.000000 10 C 4.487832 3.800896 3.044195 1.893086 0.000000 11 H 5.516548 4.637872 4.046834 2.508363 1.096377 12 H 4.708782 4.415612 3.350027 2.488782 1.096209 13 H 4.159609 3.450597 2.490443 2.526705 1.095613 14 C 5.403953 4.713884 4.843844 1.895702 3.068807 15 H 6.215686 5.294703 5.476139 2.468359 3.287009 16 H 5.578868 4.932798 5.347102 2.530913 4.044092 17 H 5.767417 5.354918 5.175028 2.529137 3.244765 18 C 4.307437 2.785393 3.677601 1.899026 3.111008 19 C 4.702505 3.245139 4.568375 2.879973 4.428993 20 C 5.645297 4.068035 5.559060 4.195327 5.555247 21 C 6.186273 4.457742 5.810794 4.730401 5.687184 22 C 5.899416 4.135351 5.148536 4.214411 4.744624 23 C 5.000781 3.326302 4.058220 2.906720 3.360466 24 H 5.167098 3.636588 3.894936 3.037930 2.826792 25 H 6.628511 4.884143 5.733349 5.062322 5.271359 26 H 7.078305 5.365072 6.767374 5.817430 6.730825 27 H 6.221513 4.782294 6.380329 5.034151 6.532560 28 H 4.638534 3.503928 4.803494 2.992174 4.787877 29 C 5.041880 5.495428 5.188950 3.857345 4.781226 30 H 5.594013 6.242063 5.994320 4.882745 5.859236 31 H 5.881267 6.190652 5.758200 4.109841 4.770243 32 H 4.858251 5.039297 5.070816 3.350565 4.646390 33 H 4.565799 5.531611 4.625429 4.561011 4.831280 34 H 2.468424 3.574621 2.472109 3.644579 3.846345 11 12 13 14 15 11 H 0.000000 12 H 1.769488 0.000000 13 H 1.770344 1.767443 0.000000 14 C 3.216759 3.316696 4.041716 0.000000 15 H 3.064099 3.688318 4.262718 1.097162 0.000000 16 H 4.262427 4.304126 4.938706 1.096071 1.764960 17 H 3.415028 3.126294 4.294654 1.093894 1.769055 18 C 3.358132 4.055701 3.333685 3.033930 3.119696 19 C 4.694925 5.284867 4.690645 3.542782 3.677283 20 C 5.697531 6.498576 5.685192 4.816754 4.766184 21 C 5.679012 6.731965 5.647341 5.541741 5.316816 22 C 4.644030 5.832101 4.591833 5.241248 4.954490 23 C 3.345178 4.442193 3.286268 4.099557 3.918533 24 H 2.682952 3.915893 2.589299 4.325130 4.104117 25 H 5.052090 6.365667 4.987164 6.120859 5.746336 26 H 6.675372 7.788538 6.642924 6.574657 6.296228 27 H 6.704406 7.428020 6.701164 5.464047 5.455246 28 H 5.163986 5.480736 5.177417 3.327209 3.681405 29 C 5.474007 4.330293 5.523675 3.396745 4.436091 30 H 6.571319 5.381460 6.559569 4.381822 5.408261 31 H 5.296340 4.206092 5.638333 3.291097 4.190608 32 H 5.285229 4.441773 5.412914 2.760938 3.817356 33 H 5.715685 4.102478 5.267818 4.826160 5.823759 34 H 4.923360 3.466190 3.856337 4.788572 5.720568 16 17 18 19 20 16 H 0.000000 17 H 1.771643 0.000000 18 C 3.313100 4.011319 0.000000 19 C 3.369533 4.599095 1.408665 0.000000 20 C 4.601246 5.898840 2.448212 1.395246 0.000000 21 C 5.551288 6.608533 2.831755 2.417217 1.396571 22 C 5.525761 6.227831 2.446554 2.781953 2.412547 23 C 4.547818 5.012494 1.406416 2.402869 2.784487 24 H 4.990290 5.078449 2.163708 3.396841 3.871937 25 H 6.496538 7.058821 3.426200 3.869301 3.399900 26 H 6.534000 7.649847 3.918832 3.403689 2.158500 27 H 5.051339 6.535878 3.428405 2.155194 1.087336 28 H 2.857307 4.319402 2.167501 1.089163 2.140802 29 C 3.318806 2.860669 5.483120 5.775279 7.142810 30 H 4.131667 3.857302 6.415110 6.560097 7.887816 31 H 3.373074 2.460889 5.820562 6.230459 7.602092 32 H 2.427419 2.531287 4.748083 4.863450 6.200624 33 H 5.090744 4.253094 6.320511 6.898899 8.265298 34 H 5.165607 4.664677 5.080223 5.770689 7.019462 21 22 23 24 25 21 C 0.000000 22 C 1.395073 0.000000 23 C 2.418883 1.397089 0.000000 24 H 3.394854 2.142923 1.087651 0.000000 25 H 2.155945 1.087365 2.155874 2.460344 0.000000 26 H 1.087077 2.157499 3.405443 4.290775 2.486896 27 H 2.157464 3.399756 3.871806 4.959273 4.301054 28 H 3.394179 3.870892 3.398215 4.310914 4.958257 29 C 8.115042 7.927464 6.716771 6.881230 8.860972 30 H 8.946677 8.859069 7.695145 7.913967 9.822625 31 H 8.503390 8.226405 6.974823 7.044905 9.115208 32 H 7.246430 7.184546 6.062931 6.372218 8.167486 33 H 9.051026 8.638275 7.337907 7.263103 9.450329 34 H 7.624244 7.132202 5.904235 5.804457 7.866198 26 27 28 29 30 26 H 0.000000 27 H 2.488141 0.000000 28 H 4.289642 2.458150 0.000000 29 C 9.157223 7.578840 5.123253 0.000000 30 H 9.961666 8.215210 5.796419 1.098705 0.000000 31 H 9.556184 8.091577 5.655953 1.098655 1.758381 32 H 8.262944 6.575064 4.134015 1.092018 1.769401 33 H 10.114148 8.835849 6.444981 2.193681 2.486567 34 H 8.648650 7.683401 5.558607 3.491904 4.079858 31 32 33 34 31 H 0.000000 32 H 1.773176 0.000000 33 H 2.616839 3.101354 0.000000 34 H 4.145897 3.822250 2.294163 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1310828 0.3346403 0.3294397 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7030812720 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006432 -0.004478 0.003954 Rot= 1.000000 0.000051 -0.000330 -0.000187 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) = -796.932646862 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.006063165 0.001962897 -0.005936408 2 6 -0.007821179 -0.002180395 0.008988961 3 6 0.007337436 -0.004636254 -0.003862261 4 1 -0.003893160 0.003999536 0.001181371 5 6 0.000314304 0.001291828 -0.002082318 6 1 0.000139020 -0.000148588 0.000006808 7 1 -0.000040088 0.000049088 -0.000088313 8 1 -0.000207380 0.000307720 -0.000157257 9 14 -0.000543095 -0.000535684 0.000584142 10 6 -0.000061499 0.000118108 0.000201715 11 1 -0.000056091 -0.000087968 0.000031935 12 1 -0.000018975 0.000026399 -0.000016066 13 1 -0.000005887 -0.000002442 0.000022453 14 6 0.000201056 -0.000005933 -0.000285159 15 1 -0.000039683 -0.000037602 -0.000028213 16 1 -0.000035954 -0.000012701 0.000030512 17 1 -0.000092718 -0.000109769 -0.000295068 18 6 0.000007136 0.000049387 0.000014842 19 6 0.000000164 -0.000024241 0.000029900 20 6 0.000008730 0.000003603 -0.000004061 21 6 -0.000000307 0.000000871 -0.000008016 22 6 0.000010063 -0.000014034 0.000002223 23 6 0.000028134 -0.000003041 0.000008159 24 1 0.000001904 -0.000000853 -0.000006099 25 1 0.000005032 -0.000006485 -0.000003221 26 1 0.000001441 -0.000003453 -0.000002774 27 1 0.000001338 -0.000001619 0.000005172 28 1 -0.000003124 0.000017627 0.000014353 29 6 -0.000329320 -0.000059737 0.000378236 30 1 0.000029730 -0.000026499 0.000039734 31 1 0.000086359 0.000081391 0.000093360 32 1 0.000019126 0.000152777 0.000254011 33 1 -0.000020846 -0.000012390 0.000098989 34 1 -0.001084834 -0.000151541 0.000788360 ------------------------------------------------------------------- Cartesian Forces: Max 0.008988961 RMS 0.001865944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093865 RMS 0.000727243 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 --- 0.00079 0.00095 0.00149 0.00250 0.00277 Eigenvalues --- 0.00396 0.01062 0.01245 0.01824 0.02009 Eigenvalues --- 0.02058 0.02140 0.02175 0.02290 0.02378 Eigenvalues --- 0.02405 0.02449 0.02518 0.02902 0.03049 Eigenvalues --- 0.03207 0.03682 0.03937 0.04336 0.04559 Eigenvalues --- 0.04890 0.05231 0.05280 0.05423 0.05532 Eigenvalues --- 0.06658 0.06909 0.08430 0.08912 0.11291 Eigenvalues --- 0.12165 0.12482 0.12880 0.13252 0.13335 Eigenvalues --- 0.13513 0.13826 0.14220 0.14346 0.14528 Eigenvalues --- 0.15074 0.15561 0.15721 0.15933 0.16012 Eigenvalues --- 0.16041 0.16114 0.16345 0.16806 0.16879 Eigenvalues --- 0.17144 0.18636 0.19646 0.19861 0.20020 Eigenvalues --- 0.21388 0.21791 0.21990 0.23374 0.27552 Eigenvalues --- 0.30646 0.32447 0.33466 0.33619 0.33804 Eigenvalues --- 0.33898 0.33980 0.34079 0.34108 0.34249 Eigenvalues --- 0.34340 0.34390 0.34522 0.34621 0.34751 Eigenvalues --- 0.34820 0.35007 0.35125 0.35132 0.35160 Eigenvalues --- 0.35236 0.35294 0.35378 0.41348 0.41542 Eigenvalues --- 0.42016 0.45534 0.45792 0.46710 0.60194 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.07397245D-04 EMin= 7.87309068D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04104135 RMS(Int)= 0.00062305 Iteration 2 RMS(Cart)= 0.00089770 RMS(Int)= 0.00004920 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004920 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53494 -0.00053 0.00000 0.00015 0.00015 2.53509 R2 2.84005 0.00008 0.00000 -0.00015 -0.00015 2.83990 R3 2.06147 -0.00004 0.00000 -0.00004 -0.00004 2.06143 R4 2.87586 -0.00134 0.00000 -0.00309 -0.00309 2.87277 R5 2.06369 0.00000 0.00000 -0.00009 -0.00009 2.06360 R6 2.08315 -0.00020 0.00000 -0.00075 -0.00075 2.08240 R7 2.94361 -0.00168 0.00000 -0.00148 -0.00148 2.94213 R8 3.64553 0.00028 0.00000 -0.00243 -0.00243 3.64310 R9 2.07381 0.00012 0.00000 -0.00003 -0.00003 2.07378 R10 2.06704 -0.00007 0.00000 0.00025 0.00025 2.06729 R11 2.07295 -0.00018 0.00000 0.00011 0.00011 2.07306 R12 3.57742 0.00014 0.00000 -0.00042 -0.00042 3.57699 R13 3.58236 -0.00008 0.00000 -0.00193 -0.00193 3.58042 R14 3.58864 0.00007 0.00000 -0.00095 -0.00095 3.58769 R15 2.07185 0.00003 0.00000 0.00008 0.00008 2.07193 R16 2.07153 0.00002 0.00000 0.00005 0.00005 2.07158 R17 2.07041 0.00000 0.00000 -0.00007 -0.00007 2.07033 R18 2.07334 -0.00003 0.00000 0.00004 0.00004 2.07338 R19 2.07127 -0.00004 0.00000 -0.00032 -0.00032 2.07095 R20 2.06716 0.00025 0.00000 0.00078 0.00078 2.06794 R21 2.66199 0.00000 0.00000 -0.00011 -0.00011 2.66188 R22 2.65774 0.00001 0.00000 0.00002 0.00002 2.65777 R23 2.63663 0.00000 0.00000 -0.00006 -0.00006 2.63657 R24 2.05822 0.00000 0.00000 -0.00006 -0.00006 2.05816 R25 2.63914 -0.00001 0.00000 -0.00001 -0.00001 2.63913 R26 2.05477 0.00000 0.00000 -0.00002 -0.00002 2.05475 R27 2.63631 0.00000 0.00000 0.00004 0.00004 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.64012 0.00000 0.00000 -0.00001 -0.00001 2.64011 R30 2.05482 0.00000 0.00000 -0.00002 -0.00002 2.05480 R31 2.05536 0.00000 0.00000 0.00009 0.00009 2.05546 R32 2.07625 -0.00004 0.00000 0.00017 0.00017 2.07643 R33 2.07616 -0.00004 0.00000 -0.00041 -0.00041 2.07575 R34 2.06362 0.00023 0.00000 0.00063 0.00063 2.06424 A1 2.24290 -0.00068 0.00000 -0.00618 -0.00618 2.23671 A2 2.03358 0.00028 0.00000 0.00371 0.00371 2.03730 A3 1.99966 0.00043 0.00000 0.00253 0.00253 2.00219 A4 2.29579 -0.00181 0.00000 -0.01125 -0.01155 2.28424 A5 2.01103 0.00091 0.00000 0.00225 0.00196 2.01299 A6 1.97161 0.00110 0.00000 0.00495 0.00465 1.97626 A7 1.91443 0.00045 0.00000 0.00056 0.00034 1.91477 A8 1.88986 0.00033 0.00000 -0.00509 -0.00511 1.88475 A9 2.03799 -0.00174 0.00000 -0.00928 -0.00927 2.02872 A10 1.82961 0.00061 0.00000 -0.02767 -0.02777 1.80185 A11 1.91113 -0.00105 0.00000 0.02962 0.02972 1.94085 A12 1.86877 0.00169 0.00000 0.00892 0.00893 1.87770 A13 1.92651 0.00036 0.00000 0.00136 0.00136 1.92787 A14 1.95334 -0.00004 0.00000 -0.00135 -0.00135 1.95200 A15 1.94895 -0.00056 0.00000 -0.00007 -0.00007 1.94888 A16 1.88113 -0.00009 0.00000 0.00061 0.00061 1.88174 A17 1.86950 0.00009 0.00000 0.00000 0.00000 1.86950 A18 1.88094 0.00025 0.00000 -0.00052 -0.00052 1.88042 A19 1.89348 0.00044 0.00000 0.00009 0.00005 1.89352 A20 2.03264 -0.00085 0.00000 -0.01067 -0.01068 2.02196 A21 1.87117 0.00024 0.00000 0.00473 0.00476 1.87593 A22 1.88820 0.00012 0.00000 -0.00149 -0.00152 1.88668 A23 1.92418 -0.00028 0.00000 0.00041 0.00040 1.92458 A24 1.85296 0.00032 0.00000 0.00742 0.00744 1.86041 A25 1.94208 0.00015 0.00000 -0.00046 -0.00046 1.94162 A26 1.91706 -0.00006 0.00000 -0.00087 -0.00087 1.91619 A27 1.96680 0.00001 0.00000 0.00139 0.00139 1.96819 A28 1.87822 -0.00005 0.00000 -0.00096 -0.00096 1.87725 A29 1.88029 -0.00007 0.00000 -0.00047 -0.00047 1.87982 A30 1.87601 0.00002 0.00000 0.00133 0.00133 1.87734 A31 1.88746 0.00006 0.00000 0.00352 0.00352 1.89098 A32 1.96875 0.00004 0.00000 0.00016 0.00016 1.96891 A33 1.96849 -0.00018 0.00000 -0.00290 -0.00290 1.96559 A34 1.87044 -0.00001 0.00000 0.00092 0.00092 1.87136 A35 1.87946 0.00009 0.00000 -0.00045 -0.00044 1.87901 A36 1.88484 0.00000 0.00000 -0.00109 -0.00109 1.88374 A37 2.10056 0.00004 0.00000 -0.00096 -0.00096 2.09960 A38 2.13684 -0.00001 0.00000 0.00090 0.00090 2.13774 A39 2.04560 -0.00003 0.00000 0.00007 0.00007 2.04567 A40 2.12321 0.00002 0.00000 0.00011 0.00011 2.12332 A41 2.09183 0.00000 0.00000 -0.00006 -0.00006 2.09177 A42 2.06815 -0.00002 0.00000 -0.00005 -0.00005 2.06810 A43 2.09358 0.00000 0.00000 -0.00012 -0.00012 2.09346 A44 2.09392 0.00001 0.00000 0.00011 0.00011 2.09403 A45 2.09569 0.00000 0.00000 0.00001 0.00001 2.09570 A46 2.08713 0.00000 0.00000 0.00002 0.00002 2.08715 A47 2.09774 0.00000 0.00000 0.00004 0.00004 2.09778 A48 2.09832 0.00000 0.00000 -0.00006 -0.00006 2.09825 A49 2.09554 0.00000 0.00000 0.00008 0.00008 2.09562 A50 2.09537 0.00000 0.00000 0.00004 0.00004 2.09541 A51 2.09228 0.00000 0.00000 -0.00012 -0.00012 2.09215 A52 2.12131 0.00002 0.00000 -0.00016 -0.00016 2.12115 A53 2.09098 -0.00001 0.00000 0.00031 0.00031 2.09129 A54 2.07089 0.00000 0.00000 -0.00015 -0.00015 2.07074 A55 1.91823 -0.00002 0.00000 0.00143 0.00143 1.91966 A56 1.95445 0.00008 0.00000 -0.00097 -0.00097 1.95348 A57 1.96439 0.00000 0.00000 -0.00062 -0.00062 1.96378 A58 1.85534 0.00004 0.00000 0.00040 0.00040 1.85574 A59 1.88040 0.00005 0.00000 0.00091 0.00091 1.88131 A60 1.88632 -0.00015 0.00000 -0.00105 -0.00106 1.88527 D1 0.21103 -0.00176 0.00000 0.01986 0.01983 0.23086 D2 -3.04429 0.00072 0.00000 -0.02800 -0.02797 -3.07226 D3 -3.06580 -0.00145 0.00000 0.02069 0.02066 -3.04514 D4 -0.03793 0.00104 0.00000 -0.02717 -0.02714 -0.06507 D5 2.12489 0.00011 0.00000 -0.02471 -0.02471 2.10018 D6 -2.10032 0.00020 0.00000 -0.02389 -0.02389 -2.12421 D7 0.02905 0.00006 0.00000 -0.02644 -0.02644 0.00261 D8 -0.88365 -0.00019 0.00000 -0.02562 -0.02562 -0.90927 D9 1.17432 -0.00011 0.00000 -0.02480 -0.02480 1.14952 D10 -2.97949 -0.00024 0.00000 -0.02735 -0.02735 -3.00684 D11 -1.13447 0.00509 0.00000 0.00000 0.00000 -1.13447 D12 -3.12168 0.00395 0.00000 0.03515 0.03519 -3.08649 D13 1.05210 0.00267 0.00000 0.03380 0.03380 1.08590 D14 2.11885 0.00266 0.00000 0.04712 0.04712 2.16597 D15 0.13164 0.00152 0.00000 0.08227 0.08231 0.21395 D16 -1.97777 0.00023 0.00000 0.08092 0.08091 -1.89685 D17 0.98529 0.00056 0.00000 0.00320 0.00327 0.98856 D18 3.08042 0.00067 0.00000 0.00401 0.00408 3.08450 D19 -1.09232 0.00058 0.00000 0.00234 0.00241 -1.08991 D20 -1.05733 -0.00042 0.00000 0.01891 0.01879 -1.03853 D21 1.03780 -0.00032 0.00000 0.01972 0.01960 1.05741 D22 -3.13493 -0.00041 0.00000 0.01805 0.01793 -3.11700 D23 -3.08654 -0.00027 0.00000 -0.00568 -0.00563 -3.09218 D24 -0.99141 -0.00017 0.00000 -0.00487 -0.00482 -0.99624 D25 1.11903 -0.00026 0.00000 -0.00654 -0.00649 1.11254 D26 0.98184 0.00076 0.00000 0.00651 0.00651 0.98835 D27 -1.15232 0.00085 0.00000 0.01599 0.01597 -1.13635 D28 3.05967 0.00080 0.00000 0.00967 0.00966 3.06933 D29 -3.11312 -0.00091 0.00000 0.02570 0.02567 -3.08745 D30 1.03591 -0.00081 0.00000 0.03518 0.03513 1.07103 D31 -1.03529 -0.00087 0.00000 0.02886 0.02882 -1.00647 D32 -1.13867 0.00017 0.00000 0.01241 0.01246 -1.12621 D33 3.01036 0.00026 0.00000 0.02188 0.02192 3.03228 D34 0.93916 0.00021 0.00000 0.01556 0.01562 0.95478 D35 -3.13317 0.00036 0.00000 0.00626 0.00627 -3.12691 D36 -1.05522 0.00036 0.00000 0.00421 0.00422 -1.05100 D37 1.03583 0.00035 0.00000 0.00621 0.00622 1.04205 D38 -0.91336 -0.00032 0.00000 -0.00798 -0.00799 -0.92136 D39 1.16459 -0.00033 0.00000 -0.01003 -0.01004 1.15455 D40 -3.02755 -0.00034 0.00000 -0.00803 -0.00804 -3.03559 D41 1.10587 -0.00002 0.00000 0.00027 0.00027 1.10614 D42 -3.09937 -0.00003 0.00000 -0.00178 -0.00178 -3.10115 D43 -1.00831 -0.00004 0.00000 0.00022 0.00022 -1.00809 D44 -2.99160 -0.00004 0.00000 -0.03783 -0.03781 -3.02942 D45 -0.92617 0.00002 0.00000 -0.03429 -0.03427 -0.96044 D46 1.21512 -0.00009 0.00000 -0.03784 -0.03782 1.17730 D47 1.15466 -0.00012 0.00000 -0.02923 -0.02924 1.12542 D48 -3.06309 -0.00006 0.00000 -0.02568 -0.02569 -3.08878 D49 -0.92180 -0.00016 0.00000 -0.02924 -0.02925 -0.95105 D50 -0.91054 -0.00002 0.00000 -0.03288 -0.03289 -0.94343 D51 1.15490 0.00004 0.00000 -0.02933 -0.02934 1.12555 D52 -2.98700 -0.00006 0.00000 -0.03289 -0.03290 -3.01990 D53 1.10567 -0.00039 0.00000 -0.00936 -0.00935 1.09632 D54 -2.05709 -0.00040 0.00000 -0.00910 -0.00909 -2.06617 D55 -3.11958 0.00012 0.00000 -0.00628 -0.00629 -3.12587 D56 0.00084 0.00011 0.00000 -0.00603 -0.00603 -0.00518 D57 -1.07833 0.00030 0.00000 -0.00367 -0.00368 -1.08202 D58 2.04210 0.00029 0.00000 -0.00341 -0.00343 2.03867 D59 3.12206 0.00000 0.00000 -0.00058 -0.00058 3.12148 D60 -0.01930 0.00000 0.00000 -0.00019 -0.00019 -0.01948 D61 0.00055 0.00000 0.00000 -0.00084 -0.00084 -0.00028 D62 -3.14081 0.00001 0.00000 -0.00044 -0.00044 -3.14125 D63 -3.11914 0.00000 0.00000 0.00074 0.00074 -3.11840 D64 0.02089 0.00000 0.00000 0.00018 0.00018 0.02106 D65 0.00192 0.00000 0.00000 0.00098 0.00098 0.00290 D66 -3.14124 -0.00001 0.00000 0.00042 0.00042 -3.14082 D67 -0.00233 0.00000 0.00000 0.00008 0.00008 -0.00226 D68 3.14079 0.00000 0.00000 0.00018 0.00018 3.14097 D69 3.13902 -0.00001 0.00000 -0.00031 -0.00031 3.13871 D70 -0.00103 -0.00001 0.00000 -0.00021 -0.00021 -0.00124 D71 0.00165 0.00000 0.00000 0.00057 0.00057 0.00222 D72 -3.13999 0.00000 0.00000 0.00007 0.00007 -3.13992 D73 -3.14148 0.00000 0.00000 0.00047 0.00047 -3.14101 D74 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D75 0.00077 0.00000 0.00000 -0.00043 -0.00043 0.00034 D76 -3.14149 0.00000 0.00000 -0.00040 -0.00040 3.14129 D77 -3.14078 0.00000 0.00000 0.00007 0.00007 -3.14071 D78 0.00015 0.00000 0.00000 0.00010 0.00010 0.00024 D79 -0.00260 0.00000 0.00000 -0.00036 -0.00036 -0.00297 D80 3.14054 0.00000 0.00000 0.00019 0.00019 3.14073 D81 3.13966 0.00000 0.00000 -0.00039 -0.00039 3.13926 D82 -0.00039 0.00000 0.00000 0.00016 0.00016 -0.00023 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.171737 0.001800 NO RMS Displacement 0.041045 0.001200 NO Predicted change in Energy=-2.126491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074119 0.328402 -0.042876 2 6 0 1.014657 -0.296535 0.681342 3 6 0 1.968550 0.231259 1.740847 4 1 0 2.670095 0.948523 1.285129 5 6 0 2.893463 -0.940903 2.181911 6 1 0 3.419967 -1.360953 1.315518 7 1 0 3.646474 -0.615045 2.905477 8 1 0 2.321731 -1.757761 2.639414 9 14 0 1.157535 0.962682 3.329516 10 6 0 0.045719 -0.361367 4.100028 11 1 0 -0.451765 0.013442 5.002339 12 1 0 -0.735587 -0.650531 3.387515 13 1 0 0.594817 -1.268711 4.374802 14 6 0 0.121758 2.529715 3.081769 15 1 0 -0.181971 2.902408 4.068007 16 1 0 0.679355 3.334000 2.588608 17 1 0 -0.787837 2.345698 2.501868 18 6 0 2.558678 1.422323 4.525307 19 6 0 3.502133 2.406087 4.169961 20 6 0 4.528963 2.782712 5.036213 21 6 0 4.637371 2.181373 6.292015 22 6 0 3.716224 1.203985 6.669495 23 6 0 2.693110 0.831017 5.794294 24 1 0 1.988191 0.066010 6.112014 25 1 0 3.793578 0.730564 7.645315 26 1 0 5.434916 2.472865 6.970757 27 1 0 5.242881 3.544969 4.733624 28 1 0 3.438217 2.892303 3.197483 29 6 0 -0.137075 1.806563 -0.212820 30 1 0 -0.055090 2.078095 -1.274378 31 1 0 -1.140406 2.117189 0.108753 32 1 0 0.594017 2.399965 0.340900 33 1 0 -0.549710 -0.297948 -0.682021 34 1 0 1.017507 -1.385753 0.603338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341510 0.000000 3 C 2.603838 1.520207 0.000000 4 H 2.981148 2.157593 1.101959 0.000000 5 C 3.809136 2.489343 1.556909 2.103342 0.000000 6 H 3.986709 2.705675 2.196054 2.428355 1.097399 7 H 4.727007 3.460446 2.210887 2.454300 1.093964 8 H 4.074128 2.770861 2.210964 3.046215 1.097015 9 Si 3.598490 2.935791 1.927847 2.543139 2.820298 10 C 4.200029 3.553936 3.100680 4.065320 3.482051 11 H 5.082318 4.573565 4.067272 4.943485 4.478408 12 H 3.658076 3.242228 3.286552 4.309951 3.835075 13 H 4.726285 3.842270 3.327877 4.332319 3.193744 14 C 3.822494 3.814055 3.239077 3.496014 4.531809 15 H 4.857000 4.809850 4.144327 4.438058 5.271308 16 H 4.040376 4.114714 3.465216 3.369362 4.831405 17 H 3.359788 3.680313 3.556357 3.922990 4.945310 18 C 5.313943 4.484924 3.085467 3.276531 3.344910 19 C 5.815157 5.065784 3.603103 3.337520 3.940199 20 C 7.187936 6.387254 4.891326 4.570587 4.968623 21 C 8.024190 7.123465 5.624828 5.518968 5.448191 22 C 7.686839 6.738546 5.319035 5.490997 5.041417 23 C 6.417498 5.498259 4.161145 4.510754 4.028542 24 H 6.450984 5.529142 4.374334 4.954054 4.156814 25 H 8.550111 7.567976 6.200224 6.462328 5.783839 26 H 9.084488 8.170986 6.662766 6.503401 6.406703 27 H 7.738046 7.004000 5.537024 5.025224 5.670454 28 H 5.328289 4.730042 3.370885 2.832911 4.002700 29 C 1.502812 2.559108 3.275981 3.295495 4.739986 30 H 2.143529 3.257003 4.074003 3.905591 5.454746 31 H 2.167446 3.286065 3.985733 4.155666 5.470102 32 H 2.170012 2.750264 2.924462 2.703396 4.454007 33 H 1.090863 2.075091 3.534399 3.973728 4.524482 34 H 2.060558 1.092011 2.193886 2.940193 2.491786 6 7 8 9 10 6 H 0.000000 7 H 1.770778 0.000000 8 H 1.765298 1.769614 0.000000 9 Si 3.817599 2.977221 3.038487 0.000000 10 C 4.487562 3.802202 3.043607 1.892863 0.000000 11 H 5.520138 4.646223 4.051279 2.507836 1.096421 12 H 4.697499 4.408636 3.336586 2.487916 1.096234 13 H 4.165237 3.449464 2.496592 2.527526 1.095574 14 C 5.397696 4.726967 4.839217 1.894678 3.066104 15 H 6.223053 5.327376 5.479651 2.470259 3.271864 16 H 5.583394 4.949662 5.350328 2.529970 4.042477 17 H 5.731693 5.347150 5.150409 2.526303 3.252251 18 C 4.334880 2.820996 3.704818 1.898523 3.110848 19 C 4.727069 3.278260 4.590594 2.878699 4.428373 20 C 5.678327 4.106528 5.588597 4.194264 5.555281 21 C 6.228617 4.502274 5.849826 4.729786 5.688023 22 C 5.944051 4.181096 5.192119 4.214330 4.746061 23 C 5.039096 3.368272 4.097922 2.906967 3.361695 24 H 5.205054 3.673639 3.936540 3.039129 2.829123 25 H 6.676852 4.929337 5.780756 5.062482 5.273312 26 H 7.123195 5.409271 6.808131 5.816810 6.731820 27 H 6.250963 4.816259 6.406074 5.032870 6.532335 28 H 4.651054 3.525638 4.814673 2.990381 4.786439 29 C 5.002152 5.468382 5.185111 3.864750 4.830527 30 H 5.532688 6.198852 5.973344 4.889831 5.902998 31 H 5.860952 6.180695 5.779782 4.121497 4.845659 32 H 4.804204 4.998483 5.055180 3.363801 4.696449 33 H 4.569297 5.529796 4.626895 4.538314 4.819393 34 H 2.505919 3.578450 2.446426 3.600944 3.771018 11 12 13 14 15 11 H 0.000000 12 H 1.768918 0.000000 13 H 1.770044 1.768292 0.000000 14 C 3.217009 3.307943 4.040267 0.000000 15 H 3.048260 3.659636 4.253910 1.097185 0.000000 16 H 4.258125 4.303115 4.937872 1.095900 1.765439 17 H 3.435799 3.124818 4.299252 1.094308 1.769121 18 C 3.357868 4.055056 3.334826 3.041167 3.148163 19 C 4.695840 5.283314 4.690265 3.553362 3.718783 20 C 5.698917 6.497757 5.685859 4.827765 4.810888 21 C 5.680008 6.732345 5.649870 5.551377 5.356506 22 C 4.644236 5.833458 4.595979 5.248764 4.984807 23 C 3.344526 4.443369 3.290387 4.105510 3.941676 24 H 2.680956 3.918583 2.596320 4.328487 4.114938 25 H 5.051982 6.367858 4.992537 6.127410 5.772263 26 H 6.676559 7.789116 6.645670 6.584611 6.337182 27 H 6.706182 7.426729 6.701102 5.475880 5.503176 28 H 5.165008 5.477994 5.175426 3.338227 3.723395 29 C 5.523785 4.399766 5.571288 3.382937 4.419092 30 H 6.619465 5.444421 6.598236 4.383065 5.407094 31 H 5.370956 4.309807 5.716161 3.256081 4.148597 32 H 5.340240 4.511678 5.452664 2.784283 3.840043 33 H 5.693725 4.089008 5.274825 4.755277 5.739361 34 H 4.844349 3.371281 3.796881 4.719733 5.641897 16 17 18 19 20 16 H 0.000000 17 H 1.771134 0.000000 18 C 3.307139 4.018220 0.000000 19 C 3.365974 4.603263 1.408605 0.000000 20 C 4.595016 5.906119 2.448204 1.395212 0.000000 21 C 5.541631 6.620053 2.831674 2.417101 1.396568 22 C 5.514814 6.241729 2.446452 2.781825 2.412579 23 C 4.538343 5.025069 1.406429 2.402877 2.784629 24 H 4.980683 5.092785 2.163951 3.396991 3.872124 25 H 6.484331 7.074819 3.426071 3.869160 3.399929 26 H 6.523814 7.662232 3.918751 3.403611 2.158522 27 H 5.046917 6.541295 3.428405 2.155219 1.087324 28 H 2.859571 4.317660 2.167382 1.089131 2.140716 29 C 3.293572 2.843183 5.464849 5.728179 7.090636 30 H 4.127876 3.855978 6.395167 6.511701 7.831576 31 H 3.307845 2.429717 5.802759 6.174953 7.540857 32 H 2.435548 2.565590 4.724927 4.808210 6.138098 33 H 5.039707 4.145204 6.303782 6.875388 8.245094 34 H 5.131443 4.559321 5.063827 5.768208 7.025440 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418954 1.397084 0.000000 24 H 3.394896 2.142865 1.087701 0.000000 25 H 2.155981 1.087353 2.155783 2.460095 0.000000 26 H 1.087077 2.157480 3.405471 4.290723 2.486892 27 H 2.157457 3.399777 3.871936 4.959448 4.301081 28 H 3.394043 3.870733 3.398163 4.311032 4.958085 29 C 8.077667 7.910580 6.711710 6.895637 8.852011 30 H 8.903941 8.836968 7.685956 7.923527 9.807600 31 H 8.462834 8.213655 6.976780 7.073514 9.114093 32 H 7.198074 7.157489 6.050396 6.379406 8.147304 33 H 9.038253 8.631267 7.330286 7.261702 9.448095 34 H 7.628162 7.126576 5.887932 5.778872 7.859695 26 27 28 29 30 26 H 0.000000 27 H 2.488182 0.000000 28 H 4.289561 2.458153 0.000000 29 C 9.115636 7.512209 5.058825 0.000000 30 H 9.913539 8.143482 5.732684 1.098798 0.000000 31 H 9.510440 8.010888 5.577171 1.098440 1.758547 32 H 8.209422 6.497614 4.061026 1.092350 1.770329 33 H 10.102384 8.811999 6.413408 2.195309 2.498222 34 H 8.657163 7.695783 5.557984 3.491426 4.083445 31 32 33 34 31 H 0.000000 32 H 1.772591 0.000000 33 H 2.609048 3.103742 0.000000 34 H 4.143888 3.818361 2.300355 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1245191 0.3355581 0.3299367 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8983119763 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001777 -0.001745 0.003455 Rot= 1.000000 -0.000291 -0.000235 -0.000891 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) = -796.932854462 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 0.006313592 0.001692365 -0.006483934 2 6 -0.011189991 -0.001204477 0.010785098 3 6 0.010822024 -0.007415109 -0.006049393 4 1 -0.005740768 0.006719552 0.001837659 5 6 -0.000159612 -0.000009800 -0.000095332 6 1 0.000018176 0.000010874 0.000006191 7 1 0.000059394 0.000022833 0.000000924 8 1 0.000017682 0.000013148 -0.000004413 9 14 0.000046733 0.000102922 0.000024970 10 6 -0.000055743 -0.000030723 0.000061967 11 1 0.000011877 0.000001308 0.000001707 12 1 -0.000009011 -0.000069826 0.000036087 13 1 -0.000019402 -0.000043071 -0.000025788 14 6 -0.000181524 0.000131409 -0.000129036 15 1 0.000025266 0.000008138 -0.000007996 16 1 0.000051445 -0.000001742 0.000052740 17 1 0.000088877 -0.000154973 -0.000049630 18 6 0.000032169 0.000034499 -0.000025207 19 6 0.000047437 0.000059695 -0.000006578 20 6 -0.000008132 -0.000004042 0.000027935 21 6 0.000001123 -0.000054835 -0.000022937 22 6 0.000019216 -0.000034304 0.000008039 23 6 -0.000014525 0.000001887 0.000030066 24 1 -0.000000974 0.000022084 -0.000049779 25 1 0.000013696 -0.000005454 0.000002394 26 1 -0.000000856 0.000003096 -0.000001056 27 1 -0.000000170 0.000003132 0.000001001 28 1 -0.000026206 -0.000012729 -0.000010638 29 6 -0.000160559 0.000032723 0.000042915 30 1 0.000015026 0.000057402 0.000020541 31 1 0.000029246 0.000047639 0.000010908 32 1 -0.000002346 0.000065930 0.000066138 33 1 0.000010175 0.000024639 0.000016899 34 1 -0.000053335 -0.000014191 -0.000072461 ------------------------------------------------------------------- Cartesian Forces: Max 0.011189991 RMS 0.002461835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006872841 RMS 0.000831731 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= -2.08D-04 DEPred=-2.13D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.9913D-01 6.1263D-01 Trust test= 9.76D-01 RLast= 2.04D-01 DXMaxT set to 1.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00093 0.00149 0.00250 0.00277 Eigenvalues --- 0.00399 0.01130 0.01244 0.01831 0.02009 Eigenvalues --- 0.02058 0.02140 0.02174 0.02289 0.02376 Eigenvalues --- 0.02405 0.02455 0.02517 0.02920 0.03041 Eigenvalues --- 0.03198 0.03683 0.03932 0.04373 0.04583 Eigenvalues --- 0.04889 0.05224 0.05299 0.05440 0.05525 Eigenvalues --- 0.06662 0.06907 0.08407 0.08935 0.11289 Eigenvalues --- 0.12145 0.12481 0.12867 0.13253 0.13337 Eigenvalues --- 0.13517 0.13830 0.14227 0.14320 0.14514 Eigenvalues --- 0.15080 0.15587 0.15715 0.15934 0.16012 Eigenvalues --- 0.16040 0.16100 0.16349 0.16792 0.16873 Eigenvalues --- 0.17139 0.18632 0.19645 0.19848 0.20006 Eigenvalues --- 0.21293 0.21794 0.21989 0.23371 0.27398 Eigenvalues --- 0.30704 0.32458 0.33467 0.33597 0.33805 Eigenvalues --- 0.33896 0.33973 0.34075 0.34110 0.34250 Eigenvalues --- 0.34341 0.34354 0.34522 0.34621 0.34751 Eigenvalues --- 0.34817 0.34997 0.35125 0.35132 0.35160 Eigenvalues --- 0.35227 0.35293 0.35377 0.40386 0.41504 Eigenvalues --- 0.41840 0.45533 0.45792 0.46710 0.60089 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.17927447D-05 EMin= 7.88782443D-04 Quartic linear search produced a step of 0.01530. Iteration 1 RMS(Cart)= 0.02018017 RMS(Int)= 0.00006508 Iteration 2 RMS(Cart)= 0.00012594 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53509 -0.00007 0.00000 0.00000 0.00001 2.53509 R2 2.83990 0.00017 0.00000 0.00035 0.00034 2.84025 R3 2.06143 -0.00003 0.00000 -0.00007 -0.00007 2.06136 R4 2.87277 -0.00013 -0.00005 -0.00045 -0.00050 2.87228 R5 2.06360 0.00002 0.00000 0.00005 0.00005 2.06365 R6 2.08240 -0.00004 -0.00001 -0.00010 -0.00011 2.08229 R7 2.94213 -0.00007 -0.00002 -0.00021 -0.00024 2.94190 R8 3.64310 -0.00006 -0.00004 0.00016 0.00013 3.64323 R9 2.07378 0.00000 0.00000 -0.00004 -0.00005 2.07374 R10 2.06729 0.00005 0.00000 0.00031 0.00032 2.06761 R11 2.07306 -0.00001 0.00000 -0.00019 -0.00019 2.07287 R12 3.57699 0.00017 -0.00001 0.00124 0.00123 3.57822 R13 3.58042 0.00002 -0.00003 -0.00030 -0.00033 3.58010 R14 3.58769 0.00001 -0.00001 -0.00009 -0.00011 3.58758 R15 2.07193 0.00000 0.00000 0.00005 0.00005 2.07198 R16 2.07158 0.00000 0.00000 0.00006 0.00006 2.07165 R17 2.07033 0.00001 0.00000 -0.00001 -0.00001 2.07033 R18 2.07338 -0.00002 0.00000 0.00001 0.00001 2.07339 R19 2.07095 0.00001 0.00000 -0.00011 -0.00012 2.07083 R20 2.06794 -0.00002 0.00001 -0.00022 -0.00021 2.06773 R21 2.66188 0.00002 0.00000 -0.00004 -0.00004 2.66184 R22 2.65777 -0.00002 0.00000 0.00004 0.00004 2.65781 R23 2.63657 0.00001 0.00000 0.00005 0.00005 2.63662 R24 2.05816 0.00001 0.00000 0.00002 0.00002 2.05817 R25 2.63913 0.00002 0.00000 0.00000 0.00000 2.63913 R26 2.05475 0.00000 0.00000 0.00001 0.00000 2.05475 R27 2.63635 -0.00001 0.00000 0.00001 0.00001 2.63636 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.64011 -0.00001 0.00000 -0.00007 -0.00007 2.64003 R30 2.05480 0.00000 0.00000 0.00001 0.00001 2.05480 R31 2.05546 -0.00003 0.00000 -0.00012 -0.00012 2.05534 R32 2.07643 0.00000 0.00000 0.00011 0.00012 2.07654 R33 2.07575 -0.00002 -0.00001 -0.00020 -0.00021 2.07554 R34 2.06424 0.00007 0.00001 -0.00002 -0.00001 2.06424 A1 2.23671 -0.00011 -0.00009 0.00010 0.00000 2.23672 A2 2.03730 0.00005 0.00006 -0.00008 -0.00003 2.03727 A3 2.00219 0.00006 0.00004 -0.00015 -0.00012 2.00207 A4 2.28424 -0.00027 -0.00018 -0.00014 -0.00032 2.28392 A5 2.01299 0.00050 0.00003 -0.00044 -0.00042 2.01257 A6 1.97626 0.00019 0.00007 0.00070 0.00077 1.97703 A7 1.91477 0.00019 0.00001 0.00028 0.00029 1.91506 A8 1.88475 0.00104 -0.00008 0.00051 0.00043 1.88517 A9 2.02872 -0.00096 -0.00014 0.00169 0.00155 2.03027 A10 1.80185 0.00234 -0.00042 -0.00067 -0.00109 1.80075 A11 1.94085 -0.00211 0.00045 -0.00177 -0.00132 1.93953 A12 1.87770 0.00001 0.00014 -0.00026 -0.00013 1.87757 A13 1.92787 0.00002 0.00002 0.00017 0.00020 1.92807 A14 1.95200 -0.00001 -0.00002 -0.00043 -0.00045 1.95155 A15 1.94888 0.00001 0.00000 0.00036 0.00036 1.94924 A16 1.88174 -0.00002 0.00001 -0.00061 -0.00060 1.88114 A17 1.86950 0.00000 0.00000 0.00021 0.00021 1.86971 A18 1.88042 0.00000 -0.00001 0.00029 0.00028 1.88070 A19 1.89352 0.00010 0.00000 0.00062 0.00062 1.89415 A20 2.02196 -0.00025 -0.00016 0.00050 0.00034 2.02230 A21 1.87593 0.00006 0.00007 -0.00113 -0.00106 1.87487 A22 1.88668 0.00006 -0.00002 -0.00234 -0.00236 1.88432 A23 1.92458 -0.00009 0.00001 0.00000 0.00001 1.92459 A24 1.86041 0.00011 0.00011 0.00237 0.00248 1.86289 A25 1.94162 -0.00003 -0.00001 -0.00097 -0.00098 1.94065 A26 1.91619 0.00010 -0.00001 0.00077 0.00075 1.91694 A27 1.96819 0.00002 0.00002 0.00102 0.00104 1.96924 A28 1.87725 -0.00002 -0.00001 -0.00048 -0.00049 1.87676 A29 1.87982 0.00000 -0.00001 -0.00013 -0.00013 1.87968 A30 1.87734 -0.00007 0.00002 -0.00027 -0.00025 1.87709 A31 1.89098 0.00006 0.00005 -0.00001 0.00004 1.89102 A32 1.96891 -0.00003 0.00000 0.00092 0.00092 1.96983 A33 1.96559 -0.00024 -0.00004 -0.00242 -0.00246 1.96313 A34 1.87136 -0.00001 0.00001 0.00007 0.00009 1.87145 A35 1.87901 0.00011 -0.00001 0.00077 0.00076 1.87977 A36 1.88374 0.00012 -0.00002 0.00078 0.00077 1.88451 A37 2.09960 0.00010 -0.00001 0.00050 0.00048 2.10008 A38 2.13774 -0.00012 0.00001 -0.00059 -0.00058 2.13716 A39 2.04567 0.00002 0.00000 0.00013 0.00013 2.04579 A40 2.12332 -0.00004 0.00000 -0.00021 -0.00021 2.12311 A41 2.09177 -0.00001 0.00000 -0.00023 -0.00023 2.09154 A42 2.06810 0.00005 0.00000 0.00044 0.00044 2.06854 A43 2.09346 0.00001 0.00000 0.00006 0.00006 2.09352 A44 2.09403 0.00000 0.00000 0.00003 0.00003 2.09406 A45 2.09570 0.00000 0.00000 -0.00009 -0.00009 2.09561 A46 2.08715 0.00002 0.00000 0.00015 0.00015 2.08730 A47 2.09778 -0.00001 0.00000 -0.00010 -0.00010 2.09768 A48 2.09825 -0.00001 0.00000 -0.00004 -0.00005 2.09821 A49 2.09562 -0.00003 0.00000 -0.00021 -0.00021 2.09541 A50 2.09541 0.00001 0.00000 0.00005 0.00005 2.09546 A51 2.09215 0.00002 0.00000 0.00016 0.00016 2.09231 A52 2.12115 0.00002 0.00000 0.00009 0.00009 2.12124 A53 2.09129 -0.00006 0.00000 -0.00037 -0.00036 2.09093 A54 2.07074 0.00004 0.00000 0.00027 0.00027 2.07101 A55 1.91966 0.00006 0.00002 0.00000 0.00002 1.91968 A56 1.95348 0.00005 -0.00001 0.00079 0.00077 1.95425 A57 1.96378 0.00001 -0.00001 -0.00018 -0.00019 1.96359 A58 1.85574 -0.00003 0.00001 -0.00005 -0.00004 1.85570 A59 1.88131 -0.00003 0.00001 -0.00033 -0.00032 1.88099 A60 1.88527 -0.00006 -0.00002 -0.00026 -0.00028 1.88499 D1 0.23086 -0.00188 0.00030 0.00042 0.00073 0.23158 D2 -3.07226 0.00161 -0.00043 0.00145 0.00102 -3.07124 D3 -3.04514 -0.00182 0.00032 -0.00090 -0.00059 -3.04573 D4 -0.06507 0.00167 -0.00042 0.00012 -0.00030 -0.06537 D5 2.10018 0.00000 -0.00038 -0.00848 -0.00886 2.09132 D6 -2.12421 0.00004 -0.00037 -0.00805 -0.00841 -2.13262 D7 0.00261 0.00000 -0.00040 -0.00794 -0.00834 -0.00574 D8 -0.90927 -0.00006 -0.00039 -0.00718 -0.00757 -0.91685 D9 1.14952 -0.00002 -0.00038 -0.00675 -0.00713 1.14240 D10 -3.00684 -0.00006 -0.00042 -0.00664 -0.00706 -3.01390 D11 -1.13447 0.00687 0.00000 0.00000 0.00000 -1.13447 D12 -3.08649 0.00350 0.00054 0.00038 0.00092 -3.08557 D13 1.08590 0.00333 0.00052 -0.00081 -0.00029 1.08561 D14 2.16597 0.00342 0.00072 -0.00092 -0.00020 2.16577 D15 0.21395 0.00005 0.00126 -0.00054 0.00072 0.21466 D16 -1.89685 -0.00012 0.00124 -0.00173 -0.00049 -1.89735 D17 0.98856 0.00077 0.00005 0.00360 0.00365 0.99221 D18 3.08450 0.00074 0.00006 0.00267 0.00273 3.08723 D19 -1.08991 0.00075 0.00004 0.00299 0.00303 -1.08688 D20 -1.03853 -0.00100 0.00029 0.00339 0.00367 -1.03486 D21 1.05741 -0.00102 0.00030 0.00245 0.00275 1.06016 D22 -3.11700 -0.00102 0.00027 0.00278 0.00305 -3.11395 D23 -3.09218 0.00026 -0.00009 0.00583 0.00575 -3.08643 D24 -0.99624 0.00023 -0.00007 0.00490 0.00483 -0.99141 D25 1.11254 0.00024 -0.00010 0.00522 0.00512 1.11767 D26 0.98835 0.00109 0.00010 0.01890 0.01900 1.00735 D27 -1.13635 0.00111 0.00024 0.02113 0.02137 -1.11498 D28 3.06933 0.00108 0.00015 0.01861 0.01876 3.08809 D29 -3.08745 -0.00135 0.00039 0.01914 0.01953 -3.06792 D30 1.07103 -0.00133 0.00054 0.02137 0.02190 1.09294 D31 -1.00647 -0.00136 0.00044 0.01885 0.01929 -0.98718 D32 -1.12621 0.00037 0.00019 0.01731 0.01751 -1.10870 D33 3.03228 0.00039 0.00034 0.01954 0.01988 3.05216 D34 0.95478 0.00036 0.00024 0.01702 0.01726 0.97204 D35 -3.12691 0.00009 0.00010 -0.00325 -0.00316 -3.13006 D36 -1.05100 0.00010 0.00006 -0.00396 -0.00390 -1.05490 D37 1.04205 0.00009 0.00010 -0.00311 -0.00301 1.03904 D38 -0.92136 -0.00012 -0.00012 -0.00375 -0.00388 -0.92523 D39 1.15455 -0.00010 -0.00015 -0.00446 -0.00462 1.14993 D40 -3.03559 -0.00011 -0.00012 -0.00361 -0.00373 -3.03932 D41 1.10614 0.00000 0.00000 -0.00225 -0.00225 1.10389 D42 -3.10115 0.00002 -0.00003 -0.00296 -0.00299 -3.10413 D43 -1.00809 0.00001 0.00000 -0.00211 -0.00210 -1.01020 D44 -3.02942 -0.00001 -0.00058 -0.01593 -0.01651 -3.04593 D45 -0.96044 0.00000 -0.00052 -0.01529 -0.01582 -0.97626 D46 1.17730 -0.00004 -0.00058 -0.01540 -0.01598 1.16132 D47 1.12542 -0.00002 -0.00045 -0.01528 -0.01573 1.10969 D48 -3.08878 -0.00001 -0.00039 -0.01464 -0.01504 -3.10382 D49 -0.95105 -0.00005 -0.00045 -0.01475 -0.01520 -0.96625 D50 -0.94343 -0.00001 -0.00050 -0.01534 -0.01585 -0.95927 D51 1.12555 0.00000 -0.00045 -0.01470 -0.01515 1.11040 D52 -3.01990 -0.00004 -0.00050 -0.01481 -0.01532 -3.03521 D53 1.09632 -0.00010 -0.00014 0.00376 0.00362 1.09994 D54 -2.06617 -0.00010 -0.00014 0.00572 0.00558 -2.06059 D55 -3.12587 0.00001 -0.00010 0.00385 0.00375 -3.12212 D56 -0.00518 0.00001 -0.00009 0.00580 0.00571 0.00053 D57 -1.08202 0.00009 -0.00006 0.00242 0.00236 -1.07965 D58 2.03867 0.00010 -0.00005 0.00438 0.00432 2.04299 D59 3.12148 0.00001 -0.00001 0.00200 0.00199 3.12347 D60 -0.01948 0.00001 0.00000 0.00190 0.00190 -0.01758 D61 -0.00028 0.00001 -0.00001 0.00015 0.00014 -0.00015 D62 -3.14125 0.00000 -0.00001 0.00006 0.00005 -3.14120 D63 -3.11840 -0.00003 0.00001 -0.00253 -0.00251 -3.12092 D64 0.02106 -0.00001 0.00000 -0.00218 -0.00217 0.01889 D65 0.00290 -0.00002 0.00001 -0.00062 -0.00061 0.00229 D66 -3.14082 -0.00001 0.00001 -0.00027 -0.00027 -3.14109 D67 -0.00226 0.00001 0.00000 0.00043 0.00043 -0.00183 D68 3.14097 0.00000 0.00000 0.00015 0.00016 3.14113 D69 3.13871 0.00001 0.00000 0.00052 0.00052 3.13923 D70 -0.00124 0.00000 0.00000 0.00025 0.00024 -0.00100 D71 0.00222 -0.00001 0.00001 -0.00055 -0.00054 0.00168 D72 -3.13992 0.00000 0.00000 -0.00005 -0.00005 -3.13996 D73 -3.14101 -0.00001 0.00001 -0.00027 -0.00026 -3.14127 D74 0.00004 0.00001 0.00000 0.00023 0.00023 0.00027 D75 0.00034 0.00001 -0.00001 0.00008 0.00008 0.00042 D76 3.14129 0.00001 -0.00001 0.00035 0.00035 -3.14155 D77 -3.14071 -0.00001 0.00000 -0.00041 -0.00041 -3.14112 D78 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D79 -0.00297 0.00001 -0.00001 0.00051 0.00051 -0.00246 D80 3.14073 0.00000 0.00000 0.00017 0.00017 3.14090 D81 3.13926 0.00001 -0.00001 0.00025 0.00024 3.13950 D82 -0.00023 -0.00001 0.00000 -0.00010 -0.00010 -0.00032 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.082380 0.001800 NO RMS Displacement 0.020197 0.001200 NO Predicted change in Energy=-6.103968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082984 0.345815 -0.048231 2 6 0 1.012589 -0.292060 0.678824 3 6 0 1.964893 0.221401 1.746392 4 1 0 2.676505 0.933605 1.298549 5 6 0 2.876417 -0.961064 2.187391 6 1 0 3.407248 -1.379533 1.322907 7 1 0 3.626135 -0.645532 2.919161 8 1 0 2.294620 -1.776273 2.634798 9 14 0 1.153983 0.954964 3.334208 10 6 0 0.049613 -0.371172 4.113390 11 1 0 -0.444337 0.005203 5.017021 12 1 0 -0.734893 -0.664516 3.406069 13 1 0 0.601921 -1.276527 4.388275 14 6 0 0.106840 2.513658 3.082979 15 1 0 -0.210310 2.879089 4.067716 16 1 0 0.661137 3.325473 2.598656 17 1 0 -0.794581 2.321513 2.493243 18 6 0 2.556931 1.424759 4.523832 19 6 0 3.492890 2.414127 4.164326 20 6 0 4.521883 2.795903 5.025784 21 6 0 4.640293 2.193914 6.280371 22 6 0 3.726617 1.211112 6.661951 23 6 0 2.700993 0.833440 5.791780 24 1 0 2.001733 0.064472 6.112212 25 1 0 3.811665 0.737434 7.637009 26 1 0 5.439623 2.489475 6.955241 27 1 0 5.229905 3.562514 4.720345 28 1 0 3.421064 2.900389 3.192414 29 6 0 -0.111549 1.827003 -0.213254 30 1 0 -0.011497 2.103353 -1.272080 31 1 0 -1.115987 2.146454 0.095582 32 1 0 0.617455 2.410209 0.353883 33 1 0 -0.542826 -0.271093 -0.694517 34 1 0 1.004628 -1.380862 0.595230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.603408 1.519943 0.000000 4 H 2.980883 2.157529 1.101902 0.000000 5 C 3.809096 2.489417 1.556785 2.102326 0.000000 6 H 3.988431 2.707736 2.196068 2.425940 1.097375 7 H 4.726744 3.460445 2.210584 2.453947 1.094132 8 H 4.073480 2.769897 2.211037 3.045462 1.096917 9 Si 3.599861 2.937027 1.927914 2.542133 2.820130 10 C 4.223065 3.567888 3.101954 4.065259 3.471060 11 H 5.104005 4.585951 4.067942 4.942532 4.468544 12 H 3.690784 3.260411 3.290627 4.316627 3.822915 13 H 4.752249 3.859773 3.328817 4.328393 3.180681 14 C 3.808489 3.804260 3.239332 3.504845 4.532806 15 H 4.841955 4.799610 4.145282 4.448247 5.273546 16 H 4.027237 4.110452 3.472953 3.387185 4.842624 17 H 3.336554 3.659063 3.547246 3.924541 4.934074 18 C 5.309265 4.485147 3.084275 3.264657 3.354576 19 C 5.800949 5.062022 3.604057 3.327328 3.959827 20 C 7.173032 6.383316 4.890877 4.556957 4.987869 21 C 8.014720 7.121631 5.621880 5.501217 5.460552 22 C 7.684487 6.739679 5.314689 5.472278 5.046075 23 C 6.418527 5.500889 4.157114 4.494414 4.030215 24 H 6.458469 5.534187 4.368795 4.937820 4.149821 25 H 8.550985 7.570405 6.194855 6.442294 5.784282 26 H 9.074000 8.168780 6.659580 6.484884 6.419395 27 H 7.718631 6.998385 5.537846 5.013951 5.693639 28 H 5.307581 4.723412 3.374670 2.830077 4.027100 29 C 1.502994 2.559280 3.275635 3.294989 4.739658 30 H 2.143751 3.254655 4.069279 3.898948 5.449645 31 H 2.168067 3.288974 3.990342 4.159462 5.474634 32 H 2.170041 2.750268 2.923278 2.704152 4.453105 33 H 1.090825 2.075047 3.534012 3.973374 4.524674 34 H 2.060311 1.092035 2.194203 2.940508 2.492950 6 7 8 9 10 6 H 0.000000 7 H 1.770507 0.000000 8 H 1.765334 1.769850 0.000000 9 Si 3.817383 2.974120 3.041362 0.000000 10 C 4.480770 3.780604 3.033248 1.893513 0.000000 11 H 5.513500 4.625280 4.043578 2.507694 1.096446 12 H 4.691285 4.388167 3.317953 2.489123 1.096268 13 H 4.156555 3.420865 2.487902 2.528908 1.095569 14 C 5.398841 4.732099 4.836399 1.894506 3.063865 15 H 6.225478 5.334833 5.477255 2.470139 3.260958 16 H 5.595154 4.966168 5.356995 2.530464 4.041481 17 H 5.720384 5.341114 5.133717 2.524199 3.253935 18 C 4.339703 2.829183 3.726106 1.898467 3.111346 19 C 4.740555 3.306011 4.618957 2.879017 4.429068 20 C 5.691044 4.133244 5.619814 4.194430 5.555540 21 C 6.234290 4.515385 5.878330 4.729612 5.687690 22 C 5.942965 4.179198 5.214695 4.214016 4.745434 23 C 5.036554 3.360831 4.116099 2.906487 3.361235 24 H 5.195967 3.652173 3.945444 3.037921 2.827693 25 H 6.671806 4.919869 5.800195 5.062083 5.272374 26 H 7.129022 5.422818 6.837681 5.816641 6.731391 27 H 6.268053 4.850154 6.439569 5.033273 6.532817 28 H 4.670437 3.562342 4.842622 2.990727 4.787274 29 C 5.002359 5.467699 5.185041 3.866072 4.855697 30 H 5.527410 6.193160 5.969369 4.888254 5.927081 31 H 5.865029 6.185103 5.785122 4.130510 4.882606 32 H 4.804591 4.997035 5.053918 3.359753 4.710883 33 H 4.571840 5.529838 4.626122 4.540155 4.845304 34 H 2.510398 3.579618 2.445459 3.602831 3.782721 11 12 13 14 15 11 H 0.000000 12 H 1.768647 0.000000 13 H 1.769974 1.768151 0.000000 14 C 3.215068 3.303588 4.039109 0.000000 15 H 3.035650 3.642815 4.246366 1.097193 0.000000 16 H 4.253793 4.303584 4.938081 1.095837 1.765451 17 H 3.443460 3.123008 4.299680 1.094197 1.769529 18 C 3.356484 4.055931 3.337272 3.043798 3.159231 19 C 4.693800 5.284614 4.693482 3.555918 3.733525 20 C 5.696615 6.498590 5.688339 4.831849 4.828919 21 C 5.678025 6.732374 5.650879 5.556775 5.375282 22 C 4.642937 5.832994 4.595832 5.254375 5.001159 23 C 3.343550 4.443062 3.290576 4.109789 3.953829 24 H 2.680712 3.917111 2.594169 4.331904 4.122520 25 H 5.051143 6.366907 4.991269 6.133506 5.788162 26 H 6.674525 7.789026 6.646461 6.590415 6.356991 27 H 6.703693 7.427915 6.704090 5.479677 5.521678 28 H 5.162618 5.479615 5.179216 3.338506 3.735436 29 C 5.548467 4.437987 5.595981 3.374069 4.409462 30 H 6.643973 5.483564 6.621139 4.375944 5.399511 31 H 5.408940 4.359599 5.752844 3.248797 4.139427 32 H 5.353159 4.538570 5.465215 2.778380 3.833745 33 H 5.719065 4.123891 5.306233 4.737761 5.719535 34 H 4.855195 3.382293 3.815790 4.707675 5.628625 16 17 18 19 20 16 H 0.000000 17 H 1.771486 0.000000 18 C 3.303491 4.019962 0.000000 19 C 3.361651 4.602554 1.408585 0.000000 20 C 4.590943 5.907927 2.448066 1.395238 0.000000 21 C 5.537972 6.625442 2.831505 2.417162 1.396567 22 C 5.511629 6.249188 2.446500 2.782086 2.412686 23 C 4.535117 5.031277 1.406451 2.402973 2.784538 24 H 4.977591 5.100054 2.163696 3.396864 3.871976 25 H 6.481418 7.084147 3.426171 3.869424 3.400030 26 H 6.520172 7.668307 3.918581 3.403623 2.158459 27 H 5.042955 6.541750 3.428323 2.155266 1.087327 28 H 2.854898 4.312262 2.167229 1.089139 2.141020 29 C 3.278612 2.834819 5.451841 5.700869 7.060806 30 H 4.114439 3.852073 6.375728 6.475478 7.790651 31 H 3.288409 2.425433 5.798325 6.153704 7.517596 32 H 2.424587 2.564873 4.703313 4.773638 6.100818 33 H 5.022928 4.116649 6.302030 6.863364 8.232836 34 H 5.126529 4.532900 5.071003 5.773373 7.031804 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418780 1.397046 0.000000 24 H 3.394819 2.142946 1.087637 0.000000 25 H 2.156021 1.087356 2.155848 2.460434 0.000000 26 H 1.087076 2.157458 3.405318 4.290737 2.486907 27 H 2.157403 3.399824 3.871849 4.959303 4.301094 28 H 3.394275 3.871008 3.398159 4.310702 4.958364 29 C 8.054923 7.898056 6.705072 6.898116 8.843382 30 H 8.870561 8.815805 7.672574 7.920726 9.790514 31 H 8.449179 8.212361 6.981405 7.089053 9.118125 32 H 7.166119 7.134174 6.033080 6.370013 8.126813 33 H 9.032721 8.633811 7.335830 7.274541 9.454790 34 H 7.636616 7.136712 5.897874 5.789672 7.871041 26 27 28 29 30 26 H 0.000000 27 H 2.488001 0.000000 28 H 4.289789 2.458635 0.000000 29 C 9.090748 7.475529 5.022957 0.000000 30 H 9.876872 8.093862 5.687658 1.098859 0.000000 31 H 9.494661 7.978973 5.544693 1.098328 1.758481 32 H 8.175421 6.455114 4.019672 1.092346 1.770168 33 H 10.096000 8.794413 6.393666 2.195363 2.500776 34 H 8.665935 7.701072 5.560004 3.491402 4.081556 31 32 33 34 31 H 0.000000 32 H 1.772317 0.000000 33 H 2.607164 3.103993 0.000000 34 H 4.145915 3.818425 2.299923 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1181518 0.3364085 0.3301135 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8655533273 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001855 -0.002081 0.000965 Rot= 1.000000 0.000081 -0.000205 -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) = -796.932861977 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 0.006319416 0.001798544 -0.006481432 2 6 -0.011395313 -0.001159731 0.010685043 3 6 0.010778666 -0.007475239 -0.005998424 4 1 -0.005711492 0.006829011 0.001782722 5 6 -0.000048195 0.000018202 0.000017235 6 1 -0.000000294 0.000007522 -0.000016991 7 1 0.000020826 -0.000004432 0.000002580 8 1 0.000022638 -0.000005761 -0.000006338 9 14 -0.000004638 -0.000029380 0.000038342 10 6 0.000030302 0.000027993 0.000019209 11 1 0.000004221 0.000000733 -0.000000599 12 1 0.000003436 -0.000039982 -0.000004251 13 1 -0.000006339 -0.000008555 -0.000019487 14 6 -0.000048738 0.000083141 -0.000027734 15 1 0.000004166 0.000005779 -0.000016955 16 1 0.000018820 -0.000011701 0.000027536 17 1 0.000001769 -0.000076305 -0.000024361 18 6 0.000017182 -0.000007494 0.000011896 19 6 0.000019708 0.000020282 -0.000004295 20 6 -0.000008005 -0.000007457 -0.000015969 21 6 -0.000010585 -0.000019255 0.000001966 22 6 0.000015985 -0.000004268 0.000006494 23 6 0.000000786 -0.000005047 -0.000003201 24 1 -0.000006334 -0.000009466 -0.000015235 25 1 0.000011212 -0.000006556 -0.000005175 26 1 0.000008746 -0.000003326 -0.000005094 27 1 -0.000001689 0.000000837 -0.000002508 28 1 -0.000006594 0.000000810 0.000010495 29 6 0.000000924 -0.000000209 0.000017295 30 1 -0.000003728 0.000020270 0.000016957 31 1 -0.000022920 -0.000006379 0.000028874 32 1 0.000010198 0.000057346 0.000001451 33 1 -0.000013951 0.000013688 -0.000002162 34 1 -0.000000186 -0.000003612 -0.000017887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011395313 RMS 0.002467555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006950221 RMS 0.000837650 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= -7.51D-06 DEPred=-6.10D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 3.3490D-01 2.3999D-01 Trust test= 1.23D+00 RLast= 8.00D-02 DXMaxT set to 2.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00071 0.00089 0.00151 0.00258 0.00278 Eigenvalues --- 0.00386 0.01144 0.01240 0.01837 0.02009 Eigenvalues --- 0.02059 0.02140 0.02174 0.02289 0.02375 Eigenvalues --- 0.02405 0.02456 0.02516 0.02907 0.03010 Eigenvalues --- 0.03255 0.03671 0.03914 0.04379 0.04543 Eigenvalues --- 0.04892 0.05213 0.05292 0.05415 0.05517 Eigenvalues --- 0.06666 0.06908 0.08306 0.08838 0.11288 Eigenvalues --- 0.11848 0.12492 0.12783 0.13249 0.13313 Eigenvalues --- 0.13460 0.13826 0.14219 0.14305 0.14559 Eigenvalues --- 0.15036 0.15535 0.15713 0.15930 0.16013 Eigenvalues --- 0.16041 0.16103 0.16348 0.16862 0.16939 Eigenvalues --- 0.17120 0.18627 0.19682 0.19875 0.20032 Eigenvalues --- 0.21334 0.21794 0.21992 0.23384 0.27267 Eigenvalues --- 0.30526 0.32490 0.33398 0.33554 0.33802 Eigenvalues --- 0.33904 0.33963 0.34067 0.34111 0.34249 Eigenvalues --- 0.34318 0.34357 0.34519 0.34626 0.34752 Eigenvalues --- 0.34794 0.34937 0.35124 0.35132 0.35159 Eigenvalues --- 0.35196 0.35296 0.35358 0.37416 0.41515 Eigenvalues --- 0.41789 0.45532 0.45793 0.46713 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=-4.40974825D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36836 -0.36836 Iteration 1 RMS(Cart)= 0.01116679 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 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 2.53509 -0.00001 0.00000 0.00003 0.00003 2.53513 R2 2.84025 0.00004 0.00013 0.00000 0.00013 2.84038 R3 2.06136 0.00000 -0.00003 0.00005 0.00003 2.06139 R4 2.87228 -0.00002 -0.00018 0.00009 -0.00010 2.87218 R5 2.06365 0.00001 0.00002 0.00003 0.00005 2.06370 R6 2.08229 0.00000 -0.00004 0.00004 0.00000 2.08229 R7 2.94190 0.00000 -0.00009 0.00003 -0.00005 2.94184 R8 3.64323 -0.00004 0.00005 -0.00022 -0.00017 3.64306 R9 2.07374 0.00001 -0.00002 0.00002 0.00001 2.07374 R10 2.06761 0.00002 0.00012 0.00004 0.00015 2.06776 R11 2.07287 0.00000 -0.00007 -0.00001 -0.00008 2.07279 R12 3.57822 -0.00001 0.00045 -0.00042 0.00003 3.57825 R13 3.58010 0.00003 -0.00012 -0.00003 -0.00015 3.57994 R14 3.58758 0.00000 -0.00004 -0.00014 -0.00018 3.58740 R15 2.07198 0.00000 0.00002 0.00001 0.00003 2.07201 R16 2.07165 0.00001 0.00002 0.00005 0.00007 2.07172 R17 2.07033 -0.00001 0.00000 -0.00002 -0.00003 2.07030 R18 2.07339 -0.00002 0.00001 -0.00009 -0.00008 2.07331 R19 2.07083 -0.00001 -0.00004 -0.00002 -0.00007 2.07076 R20 2.06773 0.00003 -0.00008 0.00011 0.00003 2.06776 R21 2.66184 0.00001 -0.00001 0.00000 -0.00001 2.66183 R22 2.65781 -0.00001 0.00002 -0.00003 -0.00002 2.65779 R23 2.63662 -0.00002 0.00002 -0.00009 -0.00007 2.63655 R24 2.05817 -0.00001 0.00001 -0.00005 -0.00005 2.05813 R25 2.63913 0.00001 0.00000 0.00003 0.00003 2.63916 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63636 0.00000 0.00000 -0.00002 -0.00001 2.63635 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.64003 0.00001 -0.00003 0.00004 0.00002 2.64005 R30 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05480 R31 2.05534 0.00001 -0.00004 0.00006 0.00002 2.05535 R32 2.07654 -0.00001 0.00004 -0.00006 -0.00002 2.07652 R33 2.07554 0.00002 -0.00008 0.00010 0.00002 2.07556 R34 2.06424 0.00004 0.00000 0.00010 0.00010 2.06434 A1 2.23672 -0.00004 0.00000 0.00015 0.00015 2.23687 A2 2.03727 0.00003 -0.00001 0.00008 0.00007 2.03734 A3 2.00207 0.00001 -0.00004 -0.00026 -0.00030 2.00177 A4 2.28392 -0.00005 -0.00012 -0.00030 -0.00042 2.28350 A5 2.01257 0.00049 -0.00015 0.00020 0.00005 2.01262 A6 1.97703 -0.00001 0.00028 -0.00004 0.00024 1.97727 A7 1.91506 0.00013 0.00011 -0.00032 -0.00022 1.91484 A8 1.88517 0.00104 0.00016 0.00030 0.00046 1.88564 A9 2.03027 -0.00081 0.00057 -0.00043 0.00014 2.03041 A10 1.80075 0.00239 -0.00040 0.00002 -0.00038 1.80037 A11 1.93953 -0.00207 -0.00049 0.00051 0.00002 1.93955 A12 1.87757 -0.00017 -0.00005 -0.00002 -0.00006 1.87750 A13 1.92807 -0.00002 0.00007 -0.00010 -0.00003 1.92804 A14 1.95155 0.00002 -0.00016 0.00013 -0.00004 1.95151 A15 1.94924 0.00003 0.00013 0.00014 0.00028 1.94952 A16 1.88114 0.00000 -0.00022 0.00003 -0.00019 1.88095 A17 1.86971 -0.00001 0.00008 -0.00013 -0.00005 1.86965 A18 1.88070 -0.00002 0.00010 -0.00008 0.00002 1.88072 A19 1.89415 0.00004 0.00023 -0.00026 -0.00003 1.89411 A20 2.02230 -0.00011 0.00012 -0.00085 -0.00072 2.02158 A21 1.87487 0.00003 -0.00039 0.00004 -0.00035 1.87452 A22 1.88432 0.00003 -0.00087 0.00015 -0.00072 1.88360 A23 1.92459 -0.00004 0.00000 0.00013 0.00013 1.92473 A24 1.86289 0.00005 0.00092 0.00083 0.00175 1.86464 A25 1.94065 -0.00001 -0.00036 0.00025 -0.00011 1.94054 A26 1.91694 0.00003 0.00028 -0.00012 0.00016 1.91710 A27 1.96924 0.00000 0.00038 -0.00018 0.00021 1.96944 A28 1.87676 0.00000 -0.00018 0.00009 -0.00009 1.87667 A29 1.87968 0.00001 -0.00005 0.00004 -0.00001 1.87967 A30 1.87709 -0.00003 -0.00009 -0.00008 -0.00018 1.87691 A31 1.89102 0.00005 0.00001 0.00077 0.00079 1.89180 A32 1.96983 -0.00002 0.00034 -0.00017 0.00017 1.97000 A33 1.96313 -0.00011 -0.00091 -0.00094 -0.00184 1.96128 A34 1.87145 -0.00001 0.00003 0.00010 0.00013 1.87158 A35 1.87977 0.00003 0.00028 0.00014 0.00042 1.88019 A36 1.88451 0.00006 0.00028 0.00015 0.00043 1.88493 A37 2.10008 0.00001 0.00018 -0.00020 -0.00002 2.10006 A38 2.13716 -0.00002 -0.00021 0.00014 -0.00007 2.13709 A39 2.04579 0.00001 0.00005 0.00005 0.00010 2.04589 A40 2.12311 -0.00001 -0.00008 0.00002 -0.00006 2.12305 A41 2.09154 0.00000 -0.00008 0.00003 -0.00006 2.09148 A42 2.06854 0.00001 0.00016 -0.00005 0.00012 2.06865 A43 2.09352 0.00000 0.00002 -0.00003 -0.00001 2.09351 A44 2.09406 0.00000 0.00001 0.00000 0.00001 2.09407 A45 2.09561 0.00000 -0.00003 0.00004 0.00000 2.09561 A46 2.08730 0.00001 0.00005 0.00002 0.00007 2.08737 A47 2.09768 -0.00001 -0.00004 -0.00004 -0.00008 2.09760 A48 2.09821 0.00000 -0.00002 0.00002 0.00001 2.09821 A49 2.09541 -0.00001 -0.00008 0.00002 -0.00006 2.09535 A50 2.09546 0.00000 0.00002 -0.00001 0.00001 2.09547 A51 2.09231 0.00001 0.00006 -0.00001 0.00005 2.09236 A52 2.12124 0.00000 0.00003 -0.00007 -0.00004 2.12120 A53 2.09093 -0.00002 -0.00013 0.00002 -0.00012 2.09082 A54 2.07101 0.00002 0.00010 0.00005 0.00015 2.07117 A55 1.91968 0.00001 0.00001 -0.00017 -0.00016 1.91952 A56 1.95425 -0.00004 0.00028 -0.00032 -0.00004 1.95421 A57 1.96359 0.00006 -0.00007 0.00052 0.00045 1.96404 A58 1.85570 0.00001 -0.00001 -0.00002 -0.00004 1.85566 A59 1.88099 -0.00003 -0.00012 -0.00009 -0.00021 1.88078 A60 1.88499 -0.00001 -0.00010 0.00008 -0.00003 1.88496 D1 0.23158 -0.00178 0.00027 0.00141 0.00168 0.23326 D2 -3.07124 0.00173 0.00037 0.00025 0.00062 -3.07062 D3 -3.04573 -0.00176 -0.00022 0.00111 0.00089 -3.04484 D4 -0.06537 0.00175 -0.00011 -0.00005 -0.00016 -0.06553 D5 2.09132 0.00002 -0.00326 0.00359 0.00032 2.09165 D6 -2.13262 0.00001 -0.00310 0.00324 0.00015 -2.13248 D7 -0.00574 0.00001 -0.00307 0.00348 0.00041 -0.00533 D8 -0.91685 0.00000 -0.00279 0.00386 0.00107 -0.91577 D9 1.14240 -0.00001 -0.00263 0.00352 0.00089 1.14329 D10 -3.01390 -0.00001 -0.00260 0.00376 0.00116 -3.01274 D11 -1.13447 0.00695 0.00000 0.00000 0.00000 -1.13446 D12 -3.08557 0.00355 0.00034 -0.00002 0.00032 -3.08525 D13 1.08561 0.00352 -0.00011 0.00006 -0.00005 1.08556 D14 2.16577 0.00346 -0.00007 0.00113 0.00106 2.16682 D15 0.21466 0.00006 0.00026 0.00111 0.00137 0.21603 D16 -1.89735 0.00003 -0.00018 0.00119 0.00100 -1.89634 D17 0.99221 0.00073 0.00135 0.00105 0.00239 0.99460 D18 3.08723 0.00072 0.00101 0.00111 0.00211 3.08934 D19 -1.08688 0.00073 0.00112 0.00119 0.00230 -1.08457 D20 -1.03486 -0.00100 0.00135 0.00127 0.00263 -1.03223 D21 1.06016 -0.00101 0.00101 0.00133 0.00235 1.06250 D22 -3.11395 -0.00100 0.00112 0.00142 0.00254 -3.11141 D23 -3.08643 0.00027 0.00212 0.00070 0.00281 -3.08362 D24 -0.99141 0.00027 0.00178 0.00075 0.00253 -0.98888 D25 1.11767 0.00028 0.00189 0.00084 0.00272 1.12039 D26 1.00735 0.00103 0.00700 0.00348 0.01047 1.01783 D27 -1.11498 0.00104 0.00787 0.00407 0.01194 -1.10304 D28 3.08809 0.00102 0.00691 0.00351 0.01042 3.09851 D29 -3.06792 -0.00134 0.00719 0.00311 0.01031 -3.05761 D30 1.09294 -0.00133 0.00807 0.00370 0.01177 1.10471 D31 -0.98718 -0.00135 0.00711 0.00314 0.01025 -0.97693 D32 -1.10870 0.00036 0.00645 0.00338 0.00983 -1.09887 D33 3.05216 0.00037 0.00732 0.00397 0.01130 3.06345 D34 0.97204 0.00035 0.00636 0.00342 0.00977 0.98181 D35 -3.13006 0.00004 -0.00116 0.00585 0.00469 -3.12537 D36 -1.05490 0.00005 -0.00144 0.00605 0.00461 -1.05029 D37 1.03904 0.00004 -0.00111 0.00574 0.00463 1.04367 D38 -0.92523 -0.00005 -0.00143 0.00473 0.00331 -0.92193 D39 1.14993 -0.00004 -0.00170 0.00493 0.00323 1.15316 D40 -3.03932 -0.00005 -0.00137 0.00462 0.00325 -3.03607 D41 1.10389 0.00001 -0.00083 0.00588 0.00506 1.10895 D42 -3.10413 0.00002 -0.00110 0.00608 0.00498 -3.09915 D43 -1.01020 0.00001 -0.00077 0.00577 0.00500 -1.00520 D44 -3.04593 -0.00001 -0.00608 -0.00188 -0.00796 -3.05389 D45 -0.97626 0.00000 -0.00583 -0.00134 -0.00717 -0.98342 D46 1.16132 -0.00002 -0.00589 -0.00199 -0.00788 1.15344 D47 1.10969 -0.00001 -0.00579 -0.00108 -0.00687 1.10282 D48 -3.10382 0.00000 -0.00554 -0.00054 -0.00608 -3.10990 D49 -0.96625 -0.00001 -0.00560 -0.00119 -0.00679 -0.97304 D50 -0.95927 0.00000 -0.00584 -0.00175 -0.00758 -0.96685 D51 1.11040 0.00001 -0.00558 -0.00121 -0.00679 1.10361 D52 -3.03521 -0.00001 -0.00564 -0.00186 -0.00750 -3.04272 D53 1.09994 -0.00004 0.00133 -0.00305 -0.00171 1.09823 D54 -2.06059 -0.00004 0.00206 -0.00325 -0.00120 -2.06179 D55 -3.12212 0.00000 0.00138 -0.00327 -0.00189 -3.12401 D56 0.00053 0.00000 0.00210 -0.00347 -0.00137 -0.00084 D57 -1.07965 0.00004 0.00087 -0.00255 -0.00168 -1.08133 D58 2.04299 0.00005 0.00159 -0.00275 -0.00116 2.04183 D59 3.12347 0.00001 0.00073 -0.00002 0.00071 3.12418 D60 -0.01758 0.00001 0.00070 -0.00001 0.00069 -0.01689 D61 -0.00015 0.00000 0.00005 0.00017 0.00022 0.00008 D62 -3.14120 0.00000 0.00002 0.00019 0.00020 -3.14100 D63 -3.12092 -0.00001 -0.00093 0.00021 -0.00072 -3.12163 D64 0.01889 0.00000 -0.00080 0.00018 -0.00062 0.01827 D65 0.00229 0.00000 -0.00022 0.00001 -0.00022 0.00207 D66 -3.14109 0.00000 -0.00010 -0.00002 -0.00012 -3.14121 D67 -0.00183 0.00000 0.00016 -0.00024 -0.00008 -0.00191 D68 3.14113 0.00000 0.00006 -0.00018 -0.00012 3.14101 D69 3.13923 0.00000 0.00019 -0.00025 -0.00006 3.13917 D70 -0.00100 0.00000 0.00009 -0.00019 -0.00010 -0.00110 D71 0.00168 0.00000 -0.00020 0.00013 -0.00007 0.00161 D72 -3.13996 0.00000 -0.00002 -0.00010 -0.00012 -3.14009 D73 -3.14127 0.00000 -0.00010 0.00006 -0.00004 -3.14131 D74 0.00027 0.00000 0.00008 -0.00017 -0.00009 0.00018 D75 0.00042 0.00000 0.00003 0.00005 0.00008 0.00050 D76 -3.14155 0.00000 0.00013 -0.00011 0.00002 -3.14153 D77 -3.14112 0.00000 -0.00015 0.00028 0.00013 -3.14099 D78 0.00010 0.00000 -0.00005 0.00012 0.00007 0.00017 D79 -0.00246 0.00000 0.00019 -0.00012 0.00007 -0.00239 D80 3.14090 0.00000 0.00006 -0.00009 -0.00003 3.14088 D81 3.13950 0.00000 0.00009 0.00004 0.00013 3.13963 D82 -0.00032 0.00000 -0.00004 0.00007 0.00003 -0.00029 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035724 0.001800 NO RMS Displacement 0.011168 0.001200 NO Predicted change in Energy=-1.443685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086983 0.357154 -0.049779 2 6 0 1.011038 -0.288475 0.677540 3 6 0 1.963261 0.216531 1.749133 4 1 0 2.679829 0.926154 1.305119 5 6 0 2.867774 -0.971658 2.189076 6 1 0 3.400691 -1.388629 1.325146 7 1 0 3.615754 -0.662344 2.925386 8 1 0 2.280823 -1.786397 2.630458 9 14 0 1.152431 0.949812 3.337012 10 6 0 0.053274 -0.378655 4.119624 11 1 0 -0.444195 -0.000946 5.020784 12 1 0 -0.728572 -0.678911 3.412198 13 1 0 0.609399 -1.280189 4.399274 14 6 0 0.098442 2.503399 3.083403 15 1 0 -0.225887 2.866016 4.066793 16 1 0 0.650473 3.318790 2.602591 17 1 0 -0.798557 2.305659 2.488768 18 6 0 2.556019 1.425264 4.523474 19 6 0 3.489692 2.415367 4.160097 20 6 0 4.519582 2.800638 5.018862 21 6 0 4.641139 2.201592 6.274572 22 6 0 3.729665 1.218272 6.660045 23 6 0 2.703095 0.837073 5.792520 24 1 0 2.005491 0.067764 6.115761 25 1 0 3.817209 0.746929 7.636009 26 1 0 5.441294 2.499858 6.947279 27 1 0 5.225888 3.567649 4.710473 28 1 0 3.415253 2.899329 3.187261 29 6 0 -0.097567 1.839987 -0.212090 30 1 0 0.005866 2.117629 -1.270242 31 1 0 -1.100411 2.165358 0.095792 32 1 0 0.634324 2.417680 0.357070 33 1 0 -0.541317 -0.254043 -0.699094 34 1 0 0.996402 -1.377014 0.591143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341532 0.000000 3 C 2.603129 1.519892 0.000000 4 H 2.980329 2.157323 1.101900 0.000000 5 C 3.809333 2.489769 1.556756 2.101998 0.000000 6 H 3.989842 2.709275 2.196021 2.424513 1.097378 7 H 4.726860 3.460800 2.210594 2.454496 1.094213 8 H 4.073256 2.769479 2.211176 3.045269 1.096873 9 Si 3.599552 2.937028 1.927823 2.542065 2.819966 10 C 4.233966 3.573987 3.101857 4.064820 3.464113 11 H 5.110870 4.589569 4.067780 4.942186 4.464302 12 H 3.704571 3.264512 3.288398 4.316621 3.809913 13 H 4.769474 3.872481 3.331119 4.327635 3.174969 14 C 3.797806 3.796784 3.238455 3.509068 4.532664 15 H 4.830988 4.792477 4.145321 4.453437 5.274875 16 H 4.015454 4.104654 3.475026 3.395059 4.847201 17 H 3.320402 3.644820 3.541066 3.924695 4.926724 18 C 5.305812 4.484984 3.083726 3.259180 3.360334 19 C 5.791176 5.057933 3.602445 3.320321 3.967826 20 C 7.163077 6.379622 4.889122 4.548656 4.996637 21 C 8.008727 7.120733 5.620595 5.492627 5.468603 22 C 7.683254 6.741779 5.314200 5.464680 5.052546 23 C 6.419254 5.503901 4.157090 4.488346 4.035274 24 H 6.463614 5.539863 4.369365 4.932935 4.152443 25 H 8.552067 7.574097 6.194655 6.434744 5.789995 26 H 9.067449 8.167716 6.658153 6.475817 6.427668 27 H 7.705558 6.992796 5.535725 5.005632 5.702934 28 H 5.293247 4.716041 3.372521 2.824310 4.034929 29 C 1.503062 2.559452 3.275518 3.294077 4.739641 30 H 2.143684 3.254776 4.069668 3.898997 5.449872 31 H 2.168108 3.289064 3.989680 4.157921 5.474413 32 H 2.170455 2.750980 2.923862 2.703246 4.453332 33 H 1.090840 2.075117 3.533860 3.973099 4.525307 34 H 2.060380 1.092061 2.194344 2.940794 2.493940 6 7 8 9 10 6 H 0.000000 7 H 1.770455 0.000000 8 H 1.765265 1.769893 0.000000 9 Si 3.817143 2.972615 3.042914 0.000000 10 C 4.475974 3.768016 3.026768 1.893529 0.000000 11 H 5.510584 4.616418 4.040694 2.507637 1.096462 12 H 4.680843 4.371547 3.300621 2.489290 1.096307 13 H 4.153712 3.404739 2.485682 2.529068 1.095556 14 C 5.398536 4.734805 4.834283 1.894424 3.063010 15 H 6.226612 5.339507 5.476459 2.470664 3.257086 16 H 5.599585 4.974586 5.359267 2.530492 4.040932 17 H 5.712745 5.337211 5.123239 2.522735 3.254358 18 C 4.342898 2.834613 3.738183 1.898370 3.111423 19 C 4.745023 3.318539 4.632060 2.878907 4.429126 20 C 5.696087 4.146298 5.635371 4.194268 5.555577 21 C 6.239007 4.524443 5.895313 4.729408 5.687704 22 C 5.946873 4.182985 5.231133 4.213877 4.745500 23 C 5.039624 3.361792 4.130320 2.906336 3.361268 24 H 5.197850 3.647532 3.957405 3.037625 2.827544 25 H 6.675408 4.921036 5.816680 5.061974 5.272486 26 H 7.133916 5.432102 6.855326 5.816443 6.731436 27 H 6.273474 4.865378 6.454896 5.033142 6.532867 28 H 4.674855 3.576911 4.853143 2.990553 4.787211 29 C 5.002486 5.467556 5.185314 3.866656 4.869175 30 H 5.527633 6.193775 5.969281 4.889294 5.940062 31 H 5.865326 6.184231 5.785641 4.130176 4.898389 32 H 4.803951 4.997171 5.055048 3.362012 4.723761 33 H 4.574304 5.530353 4.625851 4.539625 4.856861 34 H 2.513861 3.580565 2.444613 3.602535 3.786342 11 12 13 14 15 11 H 0.000000 12 H 1.768631 0.000000 13 H 1.769971 1.768055 0.000000 14 C 3.212420 3.304415 4.038332 0.000000 15 H 3.029394 3.639739 4.242554 1.097149 0.000000 16 H 4.250482 4.305675 4.937647 1.095801 1.765474 17 H 3.443414 3.124944 4.300078 1.094212 1.769778 18 C 3.358969 4.055986 3.335301 3.045630 3.165963 19 C 4.696255 5.284662 4.691526 3.559156 3.743970 20 C 5.699821 6.498596 5.685646 4.835373 4.840474 21 C 5.681881 6.732331 5.647519 5.559743 5.385507 22 C 4.647018 5.832983 4.592325 5.256396 5.008634 23 C 3.347131 4.443026 3.287475 4.110982 3.959000 24 H 2.684149 3.916871 2.590825 4.331783 4.124019 25 H 5.055520 6.366924 4.987555 6.135196 5.794519 26 H 6.678651 7.789006 6.642913 6.593604 6.367747 27 H 6.706787 7.427946 6.701518 5.483674 5.534298 28 H 5.164179 5.479570 5.177853 3.341973 3.746010 29 C 5.558071 4.458528 5.612483 3.367315 4.402050 30 H 6.653414 5.503206 6.637230 4.371684 5.394232 31 H 5.420243 4.384824 5.771932 3.236872 4.126084 32 H 5.363131 4.558527 5.478527 2.779822 3.834451 33 H 5.726298 4.137426 5.326394 4.724411 5.705080 34 H 4.857015 3.379531 3.828969 4.698436 5.619381 16 17 18 19 20 16 H 0.000000 17 H 1.771745 0.000000 18 C 3.302474 4.020983 0.000000 19 C 3.362017 4.603743 1.408578 0.000000 20 C 4.590953 5.910075 2.447988 1.395201 0.000000 21 C 5.536875 6.628230 2.831387 2.417134 1.396581 22 C 5.509676 6.251941 2.446472 2.782152 2.412744 23 C 4.532970 5.033199 1.406441 2.403029 2.784557 24 H 4.974696 5.101562 2.163623 3.396868 3.872007 25 H 6.479041 7.087244 3.426165 3.869485 3.400074 26 H 6.519120 7.671491 3.918468 3.403568 2.158428 27 H 5.043760 6.543893 3.428262 2.155237 1.087326 28 H 2.856885 4.312370 2.167168 1.089115 2.141039 29 C 3.266321 2.828935 5.444179 5.684673 7.042995 30 H 4.105745 3.848715 6.367873 6.458659 7.771292 31 H 3.268034 2.416017 5.789783 6.135969 7.498302 32 H 2.419633 2.570959 4.694329 4.755643 6.080641 33 H 5.008654 4.096426 6.299903 6.854670 8.224281 34 H 5.120172 4.514968 5.074288 5.773740 7.033510 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418739 1.397054 0.000000 24 H 3.394861 2.143056 1.087645 0.000000 25 H 2.156018 1.087351 2.155882 2.460638 0.000000 26 H 1.087081 2.157461 3.405298 4.290833 2.486918 27 H 2.157418 3.399866 3.871867 4.959333 4.301116 28 H 3.394278 3.871052 3.398153 4.310604 4.958402 29 C 8.041323 7.890531 6.701110 6.899661 8.838150 30 H 8.855339 8.807099 7.667951 7.921710 9.783990 31 H 8.434692 8.204635 6.977371 7.091301 9.113166 32 H 7.149692 7.123708 6.026794 6.369044 8.118196 33 H 9.028843 8.635156 7.338786 7.282309 9.458997 34 H 7.641459 7.144075 5.905023 5.798883 7.880242 26 27 28 29 30 26 H 0.000000 27 H 2.487947 0.000000 28 H 4.289773 2.458704 0.000000 29 C 9.075845 7.453564 5.001770 0.000000 30 H 9.859900 8.069705 5.666067 1.098849 0.000000 31 H 9.478853 7.955109 5.521514 1.098340 1.758458 32 H 8.157485 6.430941 3.996941 1.092400 1.770067 33 H 10.091710 8.782334 6.379808 2.195233 2.500089 34 H 8.671081 7.701112 5.556778 3.491568 4.081477 31 32 33 34 31 H 0.000000 32 H 1.772353 0.000000 33 H 2.607283 3.104145 0.000000 34 H 4.146130 3.819109 2.300077 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148672 0.3368838 0.3302668 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8901648376 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000813 -0.000822 0.000601 Rot= 1.000000 0.000017 -0.000095 -0.000159 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) = -796.932863567 A.U. after 10 cycles NFock= 10 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 0.006378304 0.001794854 -0.006522047 2 6 -0.011501770 -0.001144302 0.010738554 3 6 0.010780990 -0.007533697 -0.006053285 4 1 -0.005691066 0.006884737 0.001816853 5 6 -0.000010002 0.000006369 0.000008465 6 1 0.000006423 0.000007605 -0.000012802 7 1 0.000007896 0.000004626 -0.000007644 8 1 0.000005134 0.000001602 -0.000005310 9 14 0.000006820 0.000003691 0.000005921 10 6 0.000017728 -0.000007006 0.000016964 11 1 0.000006161 -0.000002939 -0.000007490 12 1 -0.000000155 -0.000012718 0.000000906 13 1 -0.000002521 -0.000009481 -0.000007687 14 6 -0.000008228 0.000037441 -0.000010146 15 1 -0.000003976 -0.000004427 0.000006369 16 1 -0.000009814 -0.000015524 0.000018054 17 1 -0.000004689 -0.000019995 0.000020079 18 6 0.000002262 0.000002334 0.000020675 19 6 0.000002224 0.000000251 -0.000001996 20 6 -0.000001065 0.000000359 0.000000395 21 6 0.000004332 -0.000011853 -0.000001735 22 6 0.000009207 -0.000008499 0.000000648 23 6 0.000007481 -0.000008465 -0.000004565 24 1 0.000005248 -0.000005823 -0.000010371 25 1 0.000008982 -0.000006484 -0.000002875 26 1 0.000004025 -0.000004591 -0.000002362 27 1 -0.000000521 0.000001733 0.000000741 28 1 -0.000003218 0.000002357 -0.000002840 29 6 -0.000016381 0.000004248 -0.000001539 30 1 -0.000002116 0.000010293 0.000005056 31 1 0.000002808 0.000001606 0.000008766 32 1 -0.000007455 0.000014653 -0.000001183 33 1 -0.000001365 0.000009851 -0.000000576 34 1 0.000008318 0.000007196 -0.000011994 ------------------------------------------------------------------- Cartesian Forces: Max 0.011501770 RMS 0.002481466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007008582 RMS 0.000844011 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= -1.59D-06 DEPred=-1.44D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 4.0361D-01 1.2598D-01 Trust test= 1.10D+00 RLast= 4.20D-02 DXMaxT set to 2.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00062 0.00087 0.00150 0.00256 0.00283 Eigenvalues --- 0.00368 0.01152 0.01231 0.01824 0.02013 Eigenvalues --- 0.02059 0.02139 0.02174 0.02289 0.02361 Eigenvalues --- 0.02404 0.02451 0.02519 0.02891 0.03027 Eigenvalues --- 0.03260 0.03647 0.03897 0.04381 0.04562 Eigenvalues --- 0.04892 0.05224 0.05323 0.05443 0.05554 Eigenvalues --- 0.06662 0.06907 0.08190 0.08837 0.11282 Eigenvalues --- 0.11930 0.12488 0.12721 0.13166 0.13313 Eigenvalues --- 0.13464 0.13824 0.14210 0.14299 0.14560 Eigenvalues --- 0.15025 0.15507 0.15712 0.15926 0.16013 Eigenvalues --- 0.16043 0.16129 0.16347 0.16853 0.16904 Eigenvalues --- 0.17137 0.18630 0.19646 0.19878 0.20024 Eigenvalues --- 0.21345 0.21793 0.21986 0.23370 0.27326 Eigenvalues --- 0.30494 0.32488 0.33452 0.33573 0.33801 Eigenvalues --- 0.33903 0.33972 0.34061 0.34110 0.34246 Eigenvalues --- 0.34336 0.34400 0.34520 0.34625 0.34753 Eigenvalues --- 0.34835 0.35018 0.35123 0.35132 0.35160 Eigenvalues --- 0.35223 0.35300 0.35340 0.39300 0.41516 Eigenvalues --- 0.41783 0.45534 0.45793 0.46714 0.60078 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.98750705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02120 0.06613 -0.08733 Iteration 1 RMS(Cart)= 0.00337752 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53513 0.00001 0.00000 0.00001 0.00001 2.53514 R2 2.84038 0.00001 0.00003 0.00001 0.00004 2.84042 R3 2.06139 0.00000 -0.00001 0.00000 -0.00001 2.06138 R4 2.87218 0.00002 -0.00005 0.00002 -0.00002 2.87216 R5 2.06370 0.00000 0.00001 0.00000 0.00000 2.06370 R6 2.08229 0.00000 -0.00001 0.00000 -0.00001 2.08228 R7 2.94184 0.00000 -0.00002 0.00006 0.00004 2.94188 R8 3.64306 0.00002 0.00001 0.00007 0.00008 3.64313 R9 2.07374 0.00001 0.00000 0.00002 0.00001 2.07376 R10 2.06776 0.00000 0.00003 0.00001 0.00004 2.06780 R11 2.07279 0.00000 -0.00002 -0.00001 -0.00003 2.07276 R12 3.57825 0.00001 0.00011 0.00001 0.00012 3.57837 R13 3.57994 0.00002 -0.00003 0.00005 0.00002 3.57996 R14 3.58740 0.00001 -0.00001 0.00003 0.00002 3.58742 R15 2.07201 -0.00001 0.00000 -0.00001 0.00000 2.07201 R16 2.07172 0.00000 0.00001 0.00002 0.00003 2.07175 R17 2.07030 0.00000 0.00000 -0.00001 -0.00002 2.07028 R18 2.07331 0.00000 0.00000 -0.00001 -0.00001 2.07330 R19 2.07076 -0.00002 -0.00001 -0.00007 -0.00008 2.07068 R20 2.06776 0.00000 -0.00002 0.00003 0.00002 2.06778 R21 2.66183 0.00000 0.00000 -0.00001 -0.00001 2.66181 R22 2.65779 -0.00001 0.00000 0.00000 0.00000 2.65779 R23 2.63655 0.00000 0.00000 0.00001 0.00001 2.63656 R24 2.05813 0.00000 0.00000 0.00001 0.00001 2.05814 R25 2.63916 0.00001 0.00000 0.00001 0.00001 2.63916 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.64005 0.00000 -0.00001 0.00000 -0.00001 2.64004 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05535 0.00000 -0.00001 0.00000 -0.00001 2.05534 R32 2.07652 0.00000 0.00001 0.00001 0.00002 2.07655 R33 2.07556 -0.00001 -0.00002 -0.00003 -0.00005 2.07552 R34 2.06434 0.00000 0.00000 0.00001 0.00001 2.06435 A1 2.23687 0.00001 0.00000 -0.00003 -0.00003 2.23684 A2 2.03734 0.00000 0.00000 0.00002 0.00002 2.03736 A3 2.00177 -0.00001 -0.00002 -0.00004 -0.00006 2.00171 A4 2.28350 0.00015 -0.00004 -0.00004 -0.00008 2.28342 A5 2.01262 0.00041 -0.00004 0.00008 0.00004 2.01266 A6 1.97727 -0.00013 0.00007 -0.00003 0.00004 1.97731 A7 1.91484 0.00012 0.00002 0.00003 0.00005 1.91489 A8 1.88564 0.00098 0.00005 0.00012 0.00017 1.88580 A9 2.03041 -0.00067 0.00014 0.00007 0.00021 2.03062 A10 1.80037 0.00243 -0.00010 -0.00018 -0.00029 1.80008 A11 1.93955 -0.00209 -0.00011 0.00014 0.00003 1.93958 A12 1.87750 -0.00027 -0.00001 -0.00022 -0.00023 1.87727 A13 1.92804 0.00000 0.00002 -0.00003 -0.00002 1.92802 A14 1.95151 0.00000 -0.00004 -0.00003 -0.00007 1.95144 A15 1.94952 0.00000 0.00004 0.00008 0.00011 1.94963 A16 1.88095 0.00000 -0.00006 -0.00004 -0.00009 1.88086 A17 1.86965 0.00000 0.00002 0.00001 0.00003 1.86968 A18 1.88072 0.00000 0.00002 0.00001 0.00004 1.88075 A19 1.89411 0.00000 0.00005 -0.00003 0.00002 1.89413 A20 2.02158 0.00000 0.00001 0.00008 0.00010 2.02168 A21 1.87452 -0.00001 -0.00010 -0.00003 -0.00013 1.87439 A22 1.88360 -0.00001 -0.00022 -0.00037 -0.00059 1.88301 A23 1.92473 -0.00001 0.00000 -0.00009 -0.00008 1.92464 A24 1.86464 0.00001 0.00025 0.00044 0.00070 1.86534 A25 1.94054 -0.00001 -0.00009 -0.00017 -0.00025 1.94029 A26 1.91710 0.00001 0.00007 -0.00003 0.00004 1.91714 A27 1.96944 0.00001 0.00010 0.00026 0.00035 1.96980 A28 1.87667 0.00000 -0.00005 -0.00006 -0.00010 1.87657 A29 1.87967 0.00000 -0.00001 0.00003 0.00002 1.87969 A30 1.87691 -0.00001 -0.00003 -0.00005 -0.00007 1.87684 A31 1.89180 0.00001 0.00002 0.00008 0.00010 1.89191 A32 1.97000 0.00000 0.00008 0.00026 0.00035 1.97035 A33 1.96128 -0.00002 -0.00025 -0.00044 -0.00070 1.96059 A34 1.87158 0.00000 0.00001 0.00007 0.00008 1.87166 A35 1.88019 0.00000 0.00008 -0.00005 0.00003 1.88022 A36 1.88493 0.00002 0.00008 0.00008 0.00015 1.88509 A37 2.10006 0.00001 0.00004 0.00004 0.00008 2.10014 A38 2.13709 -0.00002 -0.00005 -0.00005 -0.00010 2.13699 A39 2.04589 0.00000 0.00001 0.00002 0.00003 2.04592 A40 2.12305 -0.00001 -0.00002 -0.00002 -0.00004 2.12301 A41 2.09148 0.00000 -0.00002 0.00001 -0.00001 2.09147 A42 2.06865 0.00000 0.00004 0.00001 0.00005 2.06870 A43 2.09351 0.00000 0.00000 0.00000 0.00001 2.09351 A44 2.09407 0.00000 0.00000 -0.00001 0.00000 2.09407 A45 2.09561 0.00000 -0.00001 0.00000 -0.00001 2.09560 A46 2.08737 0.00000 0.00001 0.00001 0.00002 2.08739 A47 2.09760 0.00000 -0.00001 0.00000 -0.00001 2.09759 A48 2.09821 0.00000 0.00000 -0.00001 -0.00001 2.09820 A49 2.09535 -0.00001 -0.00002 -0.00002 -0.00003 2.09532 A50 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A51 2.09236 0.00000 0.00001 0.00002 0.00003 2.09240 A52 2.12120 0.00000 0.00001 0.00000 0.00001 2.12121 A53 2.09082 -0.00001 -0.00003 -0.00003 -0.00007 2.09075 A54 2.07117 0.00001 0.00003 0.00003 0.00006 2.07122 A55 1.91952 0.00000 0.00000 -0.00009 -0.00009 1.91942 A56 1.95421 0.00000 0.00007 0.00001 0.00008 1.95429 A57 1.96404 0.00001 -0.00001 0.00010 0.00009 1.96413 A58 1.85566 0.00000 0.00000 0.00003 0.00003 1.85569 A59 1.88078 -0.00001 -0.00003 -0.00005 -0.00009 1.88069 A60 1.88496 -0.00001 -0.00003 0.00000 -0.00003 1.88494 D1 0.23326 -0.00177 0.00010 0.00047 0.00057 0.23383 D2 -3.07062 0.00180 0.00010 0.00052 0.00062 -3.07000 D3 -3.04484 -0.00178 -0.00003 -0.00004 -0.00007 -3.04491 D4 -0.06553 0.00179 -0.00003 0.00001 -0.00002 -0.06555 D5 2.09165 -0.00001 -0.00077 -0.00043 -0.00120 2.09045 D6 -2.13248 0.00000 -0.00073 -0.00044 -0.00118 -2.13365 D7 -0.00533 0.00000 -0.00072 -0.00037 -0.00109 -0.00641 D8 -0.91577 0.00000 -0.00064 0.00006 -0.00058 -0.91635 D9 1.14329 0.00000 -0.00060 0.00005 -0.00055 1.14274 D10 -3.01274 0.00001 -0.00059 0.00013 -0.00046 -3.01321 D11 -1.13446 0.00701 0.00000 0.00000 0.00000 -1.13446 D12 -3.08525 0.00360 0.00009 0.00014 0.00023 -3.08502 D13 1.08556 0.00366 -0.00003 0.00029 0.00026 1.08582 D14 2.16682 0.00346 0.00000 -0.00005 -0.00005 2.16677 D15 0.21603 0.00006 0.00009 0.00009 0.00018 0.21621 D16 -1.89634 0.00011 -0.00002 0.00023 0.00021 -1.89614 D17 0.99460 0.00069 0.00037 0.00017 0.00054 0.99515 D18 3.08934 0.00069 0.00028 0.00009 0.00037 3.08971 D19 -1.08457 0.00069 0.00031 0.00013 0.00044 -1.08413 D20 -1.03223 -0.00101 0.00038 0.00018 0.00055 -1.03168 D21 1.06250 -0.00101 0.00029 0.00009 0.00038 1.06288 D22 -3.11141 -0.00101 0.00032 0.00013 0.00045 -3.11096 D23 -3.08362 0.00032 0.00056 0.00020 0.00076 -3.08285 D24 -0.98888 0.00031 0.00048 0.00011 0.00059 -0.98829 D25 1.12039 0.00032 0.00051 0.00016 0.00066 1.12105 D26 1.01783 0.00097 0.00188 0.00117 0.00305 1.02088 D27 -1.10304 0.00098 0.00212 0.00162 0.00374 -1.09930 D28 3.09851 0.00096 0.00186 0.00103 0.00289 3.10140 D29 -3.05761 -0.00132 0.00192 0.00140 0.00332 -3.05429 D30 1.10471 -0.00131 0.00216 0.00185 0.00401 1.10872 D31 -0.97693 -0.00133 0.00190 0.00126 0.00316 -0.97377 D32 -1.09887 0.00036 0.00174 0.00113 0.00287 -1.09600 D33 3.06345 0.00036 0.00198 0.00158 0.00356 3.06701 D34 0.98181 0.00035 0.00171 0.00099 0.00271 0.98452 D35 -3.12537 0.00000 -0.00018 0.00099 0.00082 -3.12456 D36 -1.05029 0.00000 -0.00024 0.00080 0.00056 -1.04973 D37 1.04367 0.00000 -0.00016 0.00089 0.00073 1.04439 D38 -0.92193 0.00000 -0.00027 0.00083 0.00056 -0.92137 D39 1.15316 0.00000 -0.00033 0.00064 0.00030 1.15346 D40 -3.03607 0.00000 -0.00026 0.00073 0.00047 -3.03560 D41 1.10895 0.00001 -0.00009 0.00110 0.00101 1.10996 D42 -3.09915 0.00000 -0.00016 0.00091 0.00075 -3.09840 D43 -1.00520 0.00000 -0.00008 0.00100 0.00092 -1.00427 D44 -3.05389 0.00000 -0.00161 0.00006 -0.00155 -3.05544 D45 -0.98342 0.00000 -0.00153 0.00036 -0.00117 -0.98460 D46 1.15344 0.00000 -0.00156 0.00033 -0.00123 1.15220 D47 1.10282 0.00000 -0.00152 0.00033 -0.00119 1.10163 D48 -3.10990 0.00000 -0.00144 0.00063 -0.00081 -3.11071 D49 -0.97304 0.00000 -0.00147 0.00060 -0.00087 -0.97391 D50 -0.96685 0.00000 -0.00154 0.00039 -0.00116 -0.96801 D51 1.10361 0.00001 -0.00147 0.00069 -0.00077 1.10283 D52 -3.04272 0.00001 -0.00150 0.00066 -0.00084 -3.04355 D53 1.09823 0.00000 0.00028 0.00019 0.00047 1.09870 D54 -2.06179 0.00001 0.00046 0.00059 0.00105 -2.06074 D55 -3.12401 0.00000 0.00029 0.00008 0.00037 -3.12364 D56 -0.00084 0.00000 0.00047 0.00048 0.00095 0.00011 D57 -1.08133 -0.00001 0.00017 -0.00015 0.00002 -1.08131 D58 2.04183 0.00000 0.00035 0.00025 0.00060 2.04243 D59 3.12418 0.00000 0.00019 0.00035 0.00054 3.12472 D60 -0.01689 0.00000 0.00018 0.00029 0.00047 -0.01642 D61 0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00007 D62 -3.14100 0.00000 0.00001 -0.00009 -0.00008 -3.14107 D63 -3.12163 -0.00001 -0.00023 -0.00036 -0.00059 -3.12223 D64 0.01827 0.00000 -0.00020 -0.00035 -0.00055 0.01772 D65 0.00207 0.00000 -0.00006 0.00003 -0.00003 0.00204 D66 -3.14121 0.00000 -0.00003 0.00004 0.00002 -3.14119 D67 -0.00191 0.00000 0.00004 0.00003 0.00006 -0.00185 D68 3.14101 0.00000 0.00001 -0.00001 0.00000 3.14101 D69 3.13917 0.00000 0.00004 0.00009 0.00013 3.13930 D70 -0.00110 0.00000 0.00002 0.00005 0.00007 -0.00103 D71 0.00161 0.00000 -0.00005 -0.00003 -0.00008 0.00153 D72 -3.14009 0.00000 -0.00001 -0.00002 -0.00002 -3.14011 D73 -3.14131 0.00000 -0.00002 0.00001 -0.00002 -3.14133 D74 0.00018 0.00000 0.00002 0.00002 0.00004 0.00022 D75 0.00050 0.00000 0.00001 0.00004 0.00004 0.00054 D76 -3.14153 0.00000 0.00003 0.00004 0.00007 -3.14145 D77 -3.14099 0.00000 -0.00003 0.00002 -0.00001 -3.14101 D78 0.00017 0.00000 -0.00001 0.00003 0.00002 0.00019 D79 -0.00239 0.00000 0.00005 -0.00004 0.00001 -0.00238 D80 3.14088 0.00000 0.00001 -0.00005 -0.00003 3.14084 D81 3.13963 0.00000 0.00002 -0.00004 -0.00002 3.13961 D82 -0.00029 0.00000 -0.00001 -0.00005 -0.00006 -0.00035 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013509 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-1.641757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088323 0.360122 -0.050590 2 6 0 1.010526 -0.287580 0.677253 3 6 0 1.962563 0.215209 1.750035 4 1 0 2.680813 0.923824 1.307147 5 6 0 2.864943 -0.974555 2.190178 6 1 0 3.398489 -1.391457 1.326595 7 1 0 3.612421 -0.666737 2.927655 8 1 0 2.276454 -1.788925 2.630156 9 14 0 1.151802 0.948749 3.337878 10 6 0 0.054118 -0.380225 4.121841 11 1 0 -0.443777 -0.001888 5.022499 12 1 0 -0.727478 -0.682030 3.414774 13 1 0 0.610945 -1.280977 4.402579 14 6 0 0.095356 2.500603 3.083824 15 1 0 -0.230122 2.862711 4.067017 16 1 0 0.645828 3.316991 2.603019 17 1 0 -0.800986 2.300604 2.488936 18 6 0 2.555685 1.425785 4.523371 19 6 0 3.488209 2.416715 4.159323 20 6 0 4.518600 2.802586 5.017228 21 6 0 4.641855 2.203275 6.272649 22 6 0 3.731525 1.219151 6.658776 23 6 0 2.704425 0.837392 5.792131 24 1 0 2.007712 0.067451 6.115767 25 1 0 3.820372 0.747661 7.634550 26 1 0 5.442422 2.502002 6.944661 27 1 0 5.224012 3.570231 4.708369 28 1 0 3.412478 2.900788 3.186636 29 6 0 -0.092973 1.843397 -0.212729 30 1 0 0.013014 2.121103 -1.270623 31 1 0 -1.095692 2.170732 0.093384 32 1 0 0.639033 2.419523 0.357885 33 1 0 -0.540405 -0.249547 -0.700919 34 1 0 0.994094 -1.376042 0.590203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341540 0.000000 3 C 2.603079 1.519879 0.000000 4 H 2.980304 2.157343 1.101894 0.000000 5 C 3.809464 2.489928 1.556777 2.101783 0.000000 6 H 3.990221 2.709716 2.196033 2.424039 1.097385 7 H 4.726906 3.460915 2.210577 2.454348 1.094234 8 H 4.073415 2.769556 2.211265 3.045139 1.096859 9 Si 3.599886 2.937243 1.927864 2.542118 2.819781 10 C 4.237742 3.576099 3.101962 4.064797 3.461978 11 H 5.113748 4.591055 4.067754 4.942049 4.462707 12 H 3.709495 3.266538 3.288269 4.317095 3.806665 13 H 4.774626 3.876153 3.331881 4.327494 3.173188 14 C 3.795558 3.795140 3.238593 3.511040 4.532763 15 H 4.828980 4.791038 4.145545 4.455302 5.275089 16 H 4.011924 4.102989 3.475978 3.398190 4.848946 17 H 3.317459 3.641767 3.540063 3.926203 4.924932 18 C 5.305151 4.485060 3.083615 3.257564 3.361706 19 C 5.788969 5.057365 3.602624 3.318964 3.970731 20 C 7.160709 6.378957 4.889007 4.546637 4.999358 21 C 8.007198 7.120349 5.620058 5.489890 5.470154 22 C 7.682866 6.741861 5.313461 5.461790 5.052888 23 C 6.419436 5.504256 4.156442 4.485879 4.035218 24 H 6.464802 5.540566 4.368465 4.930443 4.151009 25 H 8.552178 7.574361 6.193746 6.431614 5.789651 26 H 9.065735 8.167244 6.657550 6.472919 6.429226 27 H 7.702453 6.991858 5.535790 5.003962 5.706275 28 H 5.290050 4.715090 3.373191 2.824217 4.038689 29 C 1.503085 2.559461 3.275464 3.293862 4.739629 30 H 2.143644 3.254382 4.069097 3.898144 5.449197 31 H 2.168163 3.289430 3.990173 4.158123 5.475035 32 H 2.170545 2.751074 2.923835 2.703161 4.453284 33 H 1.090836 2.075136 3.533839 3.973081 4.525536 34 H 2.060412 1.092061 2.194361 2.940819 2.494231 6 7 8 9 10 6 H 0.000000 7 H 1.770418 0.000000 8 H 1.765280 1.769921 0.000000 9 Si 3.816992 2.971989 3.043119 0.000000 10 C 4.474462 3.764265 3.024622 1.893590 0.000000 11 H 5.509412 4.613365 4.039365 2.507496 1.096460 12 H 4.678395 4.367177 3.296126 2.489387 1.096322 13 H 4.152624 3.400227 2.484636 2.529386 1.095547 14 C 5.398766 4.735629 4.833535 1.894432 3.062409 15 H 6.226932 5.340439 5.475876 2.470751 3.255831 16 H 5.601418 4.977564 5.360043 2.530731 4.040588 17 H 5.711212 5.336267 5.120042 2.522220 3.253371 18 C 4.343564 2.835780 3.741203 1.898379 3.111388 19 C 4.747060 3.322666 4.636174 2.878974 4.429138 20 C 5.697843 4.150141 5.639796 4.194312 5.555502 21 C 6.239512 4.526111 5.899198 4.729396 5.687511 22 C 5.946288 4.182346 5.234074 4.213840 4.745247 23 C 5.038899 3.360369 4.132649 2.906268 3.361040 24 H 5.196041 3.643924 3.958263 3.037423 2.827134 25 H 6.674137 4.919210 5.819099 5.061926 5.272185 26 H 7.134378 5.433796 6.859327 5.816433 6.731223 27 H 6.275929 4.870325 6.459692 5.033220 6.532834 28 H 4.677961 3.582497 4.857328 2.990650 4.787300 29 C 5.002410 5.467424 5.185551 3.867385 4.873872 30 H 5.526759 6.193006 5.968883 4.889738 5.944493 31 H 5.865804 6.184711 5.786662 4.131733 4.904886 32 H 4.803807 4.996974 5.055234 3.362509 4.727375 33 H 4.574894 5.530511 4.626060 4.539973 4.861023 34 H 2.514682 3.580842 2.444653 3.602672 3.787832 11 12 13 14 15 11 H 0.000000 12 H 1.768576 0.000000 13 H 1.769974 1.768014 0.000000 14 C 3.211166 3.303897 4.037981 0.000000 15 H 3.027297 3.638403 4.241479 1.097145 0.000000 16 H 4.249245 4.305472 4.937706 1.095757 1.765489 17 H 3.442094 3.123889 4.299221 1.094221 1.769799 18 C 3.359189 4.055987 3.335140 3.046432 3.167607 19 C 4.696299 5.284750 4.691561 3.560223 3.746120 20 C 5.700025 6.498595 5.685335 4.836769 4.843230 21 C 5.682365 6.732174 5.646716 5.561265 5.388490 22 C 4.647740 5.832730 4.591195 5.257768 5.011302 23 C 3.347820 4.442795 3.286486 4.111987 3.960997 24 H 2.685115 3.916421 2.589252 4.332437 4.125380 25 H 5.056442 6.366590 4.986123 6.136584 5.797175 26 H 6.679185 7.788827 6.642008 6.595239 6.370926 27 H 6.706903 7.428011 6.701351 5.485104 5.537102 28 H 5.163974 5.479769 5.178249 3.342757 3.747674 29 C 5.561992 4.465328 5.617676 3.366697 4.401595 30 H 6.657262 5.509885 6.642055 4.371729 5.394396 31 H 5.425998 4.393798 5.778933 3.235760 4.125265 32 H 5.366035 4.564159 5.482156 2.780810 3.835298 33 H 5.729589 4.142579 5.332462 4.721419 5.702249 34 H 4.858089 3.379891 3.832761 4.696196 5.617292 16 17 18 19 20 16 H 0.000000 17 H 1.771815 0.000000 18 C 3.303326 4.021376 0.000000 19 C 3.363288 4.604439 1.408572 0.000000 20 C 4.592535 5.911196 2.447960 1.395207 0.000000 21 C 5.538481 6.629515 2.831355 2.417147 1.396584 22 C 5.511045 6.253060 2.446477 2.782198 2.412765 23 C 4.533946 5.033884 1.406443 2.403048 2.784545 24 H 4.975303 5.101927 2.163578 3.396849 3.871990 25 H 6.480393 7.088436 3.426182 3.869532 3.400090 26 H 6.520840 7.672951 3.918435 3.403575 2.158424 27 H 5.045433 6.545107 3.428242 2.155241 1.087327 28 H 2.858004 4.312805 2.167162 1.089120 2.141078 29 C 3.262782 2.830073 5.442465 5.680528 7.038401 30 H 4.103134 3.850858 6.365455 6.453579 7.765423 31 H 3.262679 2.417104 5.788980 6.132252 7.494248 32 H 2.417876 2.574719 4.691731 4.750657 6.075134 33 H 5.004333 4.092230 6.299660 6.852783 8.222301 34 H 5.118328 4.510568 5.075294 5.774447 7.034317 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418713 1.397050 0.000000 24 H 3.394858 2.143082 1.087638 0.000000 25 H 2.156020 1.087351 2.155899 2.460716 0.000000 26 H 1.087081 2.157454 3.405272 4.290843 2.486907 27 H 2.157417 3.399880 3.871856 4.959316 4.301121 28 H 3.394314 3.871104 3.398168 4.310565 4.958455 29 C 8.037925 7.888856 6.700434 6.900487 8.837120 30 H 8.850643 8.804329 7.666427 7.921810 9.781842 31 H 8.432308 8.204383 6.978137 7.093942 9.113836 32 H 7.145193 7.120788 6.024949 6.368574 8.115781 33 H 9.027890 8.635483 7.339622 7.284270 9.459960 34 H 7.642504 7.145357 5.906317 5.800255 7.881675 26 27 28 29 30 26 H 0.000000 27 H 2.487934 0.000000 28 H 4.289807 2.458755 0.000000 29 C 9.072076 7.447784 4.996193 0.000000 30 H 9.854666 8.062433 5.659632 1.098861 0.000000 31 H 9.476110 7.949550 5.515867 1.098316 1.758467 32 H 8.152604 6.424397 3.990670 1.092407 1.770026 33 H 10.090595 8.779499 6.376753 2.195209 2.500164 34 H 8.672138 7.701760 5.557097 3.491590 4.081080 31 32 33 34 31 H 0.000000 32 H 1.772323 0.000000 33 H 2.607107 3.104202 0.000000 34 H 4.146521 3.819208 2.300146 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1138305 0.3370127 0.3302848 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8758780990 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000352 -0.000098 0.000183 Rot= 1.000000 0.000002 -0.000036 -0.000042 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) = -796.932863731 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 0.006416464 0.001800693 -0.006531607 2 6 -0.011518133 -0.001134473 0.010743438 3 6 0.010786361 -0.007553317 -0.006035879 4 1 -0.005695647 0.006912927 0.001814335 5 6 -0.000003335 0.000004141 -0.000003306 6 1 0.000002407 0.000007194 -0.000009893 7 1 0.000003531 0.000002936 -0.000007397 8 1 0.000002470 0.000002233 -0.000008065 9 14 -0.000000730 -0.000005906 0.000004649 10 6 0.000010604 -0.000007285 0.000005008 11 1 0.000004353 -0.000006935 -0.000000593 12 1 0.000002529 -0.000005570 -0.000001362 13 1 0.000006204 -0.000003936 -0.000005449 14 6 0.000005175 0.000009342 0.000001219 15 1 -0.000004107 -0.000006662 0.000007578 16 1 -0.000005937 -0.000005667 0.000009553 17 1 -0.000008002 -0.000005673 0.000011122 18 6 0.000001471 -0.000003856 0.000006610 19 6 0.000002399 -0.000000586 -0.000000452 20 6 -0.000000997 -0.000000953 -0.000004652 21 6 0.000001867 -0.000004186 0.000000485 22 6 0.000007903 -0.000004276 -0.000001983 23 6 0.000004109 -0.000006417 -0.000005522 24 1 0.000005732 -0.000007740 -0.000004854 25 1 0.000008752 -0.000008484 -0.000004781 26 1 0.000005175 -0.000004489 -0.000003171 27 1 -0.000000637 0.000001294 0.000001326 28 1 -0.000003666 0.000003083 0.000002924 29 6 -0.000010141 0.000001262 0.000001222 30 1 -0.000007555 0.000009019 0.000008142 31 1 -0.000008107 0.000003791 0.000012765 32 1 -0.000006039 0.000007508 0.000001144 33 1 -0.000005653 0.000005927 0.000001118 34 1 0.000001180 0.000005062 -0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.011518133 RMS 0.002484866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007014451 RMS 0.000844695 Search for a local minimum. Step number 5 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 5 DE= -1.64D-07 DEPred=-1.64D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.13D-02 DXMaxT set to 2.40D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00061 0.00089 0.00148 0.00250 0.00291 Eigenvalues --- 0.00360 0.01161 0.01225 0.01833 0.02018 Eigenvalues --- 0.02059 0.02141 0.02176 0.02290 0.02389 Eigenvalues --- 0.02403 0.02458 0.02520 0.02887 0.03023 Eigenvalues --- 0.03292 0.03613 0.03900 0.04395 0.04575 Eigenvalues --- 0.04901 0.05221 0.05325 0.05448 0.05533 Eigenvalues --- 0.06670 0.06906 0.08143 0.08842 0.11266 Eigenvalues --- 0.11961 0.12508 0.12733 0.13121 0.13314 Eigenvalues --- 0.13465 0.13826 0.14251 0.14296 0.14545 Eigenvalues --- 0.15010 0.15501 0.15711 0.15939 0.16012 Eigenvalues --- 0.16044 0.16136 0.16354 0.16835 0.16867 Eigenvalues --- 0.17133 0.18634 0.19612 0.19868 0.20053 Eigenvalues --- 0.21263 0.21786 0.21979 0.23351 0.27255 Eigenvalues --- 0.30567 0.32501 0.33448 0.33561 0.33799 Eigenvalues --- 0.33909 0.33966 0.34053 0.34115 0.34243 Eigenvalues --- 0.34336 0.34342 0.34520 0.34630 0.34751 Eigenvalues --- 0.34830 0.35032 0.35120 0.35132 0.35160 Eigenvalues --- 0.35217 0.35290 0.35318 0.38957 0.41520 Eigenvalues --- 0.41776 0.45536 0.45793 0.46716 0.60049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.96984654D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18881 -0.12003 -0.10283 0.03405 Iteration 1 RMS(Cart)= 0.00089846 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 0.00000 0.00000 -0.00001 0.00000 2.53514 R2 2.84042 0.00000 0.00001 0.00000 0.00001 2.84042 R3 2.06138 0.00000 0.00000 0.00000 0.00000 2.06138 R4 2.87216 0.00000 0.00001 -0.00002 -0.00001 2.87214 R5 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R6 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 R7 2.94188 0.00000 0.00001 0.00000 0.00001 2.94189 R8 3.64313 0.00000 0.00000 -0.00001 -0.00001 3.64313 R9 2.07376 0.00000 0.00000 0.00000 0.00001 2.07376 R10 2.06780 0.00000 0.00001 0.00000 0.00001 2.06781 R11 2.07276 0.00000 0.00000 0.00000 -0.00001 2.07276 R12 3.57837 0.00000 -0.00002 0.00002 0.00000 3.57836 R13 3.57996 0.00000 0.00000 0.00000 0.00000 3.57996 R14 3.58742 0.00000 -0.00001 0.00000 -0.00001 3.58741 R15 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R16 2.07175 0.00000 0.00001 0.00000 0.00001 2.07176 R17 2.07028 0.00000 0.00000 0.00000 -0.00001 2.07028 R18 2.07330 0.00000 -0.00001 0.00000 0.00000 2.07330 R19 2.07068 -0.00001 -0.00002 -0.00001 -0.00003 2.07065 R20 2.06778 0.00000 0.00001 0.00000 0.00002 2.06779 R21 2.66181 0.00000 0.00000 0.00000 0.00000 2.66181 R22 2.65779 0.00000 0.00000 -0.00001 -0.00001 2.65778 R23 2.63656 0.00000 0.00000 0.00000 0.00000 2.63655 R24 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64004 0.00000 0.00000 0.00000 0.00000 2.64004 R30 2.05480 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R32 2.07655 0.00000 0.00000 -0.00001 -0.00001 2.07654 R33 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R34 2.06435 0.00000 0.00001 0.00000 0.00001 2.06436 A1 2.23684 0.00000 0.00000 0.00003 0.00003 2.23687 A2 2.03736 0.00000 0.00001 -0.00002 -0.00001 2.03735 A3 2.00171 0.00000 -0.00003 0.00001 -0.00002 2.00169 A4 2.28342 0.00014 -0.00003 0.00003 -0.00001 2.28342 A5 2.01266 0.00041 0.00003 -0.00001 0.00001 2.01267 A6 1.97731 -0.00012 0.00000 -0.00001 -0.00001 1.97730 A7 1.91489 0.00012 -0.00002 0.00004 0.00003 1.91492 A8 1.88580 0.00097 0.00005 -0.00005 0.00000 1.88580 A9 2.03062 -0.00068 0.00000 0.00007 0.00007 2.03069 A10 1.80008 0.00243 -0.00004 0.00004 0.00000 1.80008 A11 1.93958 -0.00210 0.00005 -0.00008 -0.00002 1.93955 A12 1.87727 -0.00025 -0.00004 -0.00003 -0.00008 1.87719 A13 1.92802 0.00000 -0.00001 0.00002 0.00001 1.92802 A14 1.95144 0.00000 0.00000 0.00001 0.00001 1.95145 A15 1.94963 0.00000 0.00003 -0.00004 -0.00001 1.94962 A16 1.88086 0.00000 -0.00001 -0.00002 -0.00003 1.88084 A17 1.86968 0.00000 0.00000 0.00001 0.00001 1.86969 A18 1.88075 0.00000 0.00000 0.00002 0.00002 1.88077 A19 1.89413 0.00000 -0.00002 0.00001 -0.00001 1.89413 A20 2.02168 0.00000 -0.00004 -0.00001 -0.00005 2.02162 A21 1.87439 0.00000 -0.00001 -0.00003 -0.00004 1.87434 A22 1.88301 0.00000 -0.00008 0.00004 -0.00004 1.88297 A23 1.92464 0.00000 -0.00001 -0.00003 -0.00004 1.92460 A24 1.86534 0.00000 0.00017 0.00001 0.00018 1.86552 A25 1.94029 0.00000 -0.00002 -0.00001 -0.00003 1.94025 A26 1.91714 0.00000 -0.00001 0.00000 0.00000 1.91714 A27 1.96980 0.00000 0.00005 -0.00001 0.00003 1.96983 A28 1.87657 0.00000 -0.00001 -0.00001 -0.00002 1.87655 A29 1.87969 0.00000 0.00001 0.00001 0.00002 1.87971 A30 1.87684 0.00000 -0.00002 0.00002 0.00000 1.87684 A31 1.89191 0.00000 0.00007 -0.00001 0.00006 1.89197 A32 1.97035 0.00000 0.00005 0.00002 0.00006 1.97042 A33 1.96059 0.00000 -0.00017 0.00000 -0.00018 1.96041 A34 1.87166 0.00000 0.00002 0.00002 0.00004 1.87171 A35 1.88022 0.00000 0.00001 -0.00004 -0.00003 1.88019 A36 1.88509 0.00000 0.00003 0.00001 0.00004 1.88513 A37 2.10014 0.00000 0.00000 0.00002 0.00001 2.10016 A38 2.13699 0.00000 0.00000 -0.00002 -0.00002 2.13697 A39 2.04592 0.00000 0.00001 0.00000 0.00001 2.04593 A40 2.12301 0.00000 0.00000 0.00000 -0.00001 2.12300 A41 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A42 2.06870 0.00000 0.00000 0.00001 0.00001 2.06871 A43 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A44 2.09407 0.00000 0.00000 0.00001 0.00001 2.09408 A45 2.09560 0.00000 0.00000 -0.00001 -0.00001 2.09559 A46 2.08739 0.00000 0.00000 0.00000 0.00001 2.08740 A47 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A48 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A49 2.09532 0.00000 0.00000 0.00000 -0.00001 2.09531 A50 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A51 2.09240 0.00000 0.00000 0.00000 0.00001 2.09240 A52 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A53 2.09075 0.00000 -0.00001 -0.00001 -0.00002 2.09073 A54 2.07122 0.00000 0.00001 0.00001 0.00002 2.07124 A55 1.91942 0.00000 -0.00003 0.00003 0.00000 1.91942 A56 1.95429 0.00000 -0.00001 0.00003 0.00002 1.95430 A57 1.96413 0.00000 0.00005 -0.00003 0.00003 1.96416 A58 1.85569 0.00000 0.00000 0.00002 0.00003 1.85572 A59 1.88069 0.00000 -0.00002 -0.00002 -0.00004 1.88065 A60 1.88494 0.00000 0.00000 -0.00003 -0.00003 1.88491 D1 0.23383 -0.00178 0.00020 -0.00015 0.00005 0.23388 D2 -3.07000 0.00178 0.00013 -0.00010 0.00002 -3.06998 D3 -3.04491 -0.00178 0.00007 -0.00001 0.00006 -3.04484 D4 -0.06555 0.00178 0.00000 0.00004 0.00003 -0.06552 D5 2.09045 0.00000 0.00010 0.00043 0.00052 2.09097 D6 -2.13365 0.00000 0.00007 0.00049 0.00057 -2.13308 D7 -0.00641 0.00000 0.00011 0.00045 0.00056 -0.00585 D8 -0.91635 0.00000 0.00022 0.00029 0.00051 -0.91584 D9 1.14274 0.00000 0.00020 0.00036 0.00056 1.14329 D10 -3.01321 0.00000 0.00023 0.00032 0.00055 -3.01266 D11 -1.13446 0.00701 0.00000 0.00000 0.00000 -1.13446 D12 -3.08502 0.00361 0.00003 -0.00004 -0.00001 -3.08503 D13 1.08582 0.00365 0.00006 0.00000 0.00005 1.08587 D14 2.16677 0.00347 0.00007 -0.00003 0.00003 2.16680 D15 0.21621 0.00006 0.00010 -0.00008 0.00002 0.21623 D16 -1.89614 0.00010 0.00012 -0.00004 0.00008 -1.89605 D17 0.99515 0.00070 0.00014 0.00013 0.00027 0.99542 D18 3.08971 0.00070 0.00012 0.00013 0.00025 3.08996 D19 -1.08413 0.00070 0.00014 0.00013 0.00027 -1.08386 D20 -1.03168 -0.00101 0.00016 0.00008 0.00025 -1.03143 D21 1.06288 -0.00101 0.00014 0.00008 0.00022 1.06310 D22 -3.11096 -0.00101 0.00016 0.00008 0.00024 -3.11072 D23 -3.08285 0.00031 0.00014 0.00017 0.00031 -3.08255 D24 -0.98829 0.00031 0.00012 0.00016 0.00029 -0.98801 D25 1.12105 0.00031 0.00014 0.00016 0.00030 1.12135 D26 1.02088 0.00097 0.00065 0.00022 0.00087 1.02175 D27 -1.09930 0.00097 0.00080 0.00016 0.00096 -1.09834 D28 3.10140 0.00097 0.00062 0.00017 0.00080 3.10219 D29 -3.05429 -0.00133 0.00067 0.00027 0.00094 -3.05335 D30 1.10872 -0.00133 0.00082 0.00021 0.00104 1.10976 D31 -0.97377 -0.00133 0.00064 0.00022 0.00087 -0.97290 D32 -1.09600 0.00036 0.00062 0.00026 0.00089 -1.09511 D33 3.06701 0.00036 0.00077 0.00021 0.00098 3.06799 D34 0.98452 0.00036 0.00060 0.00022 0.00081 0.98533 D35 -3.12456 0.00000 0.00058 0.00000 0.00058 -3.12398 D36 -1.04973 0.00000 0.00055 -0.00002 0.00054 -1.04920 D37 1.04439 0.00000 0.00056 0.00000 0.00056 1.04495 D38 -0.92137 0.00000 0.00047 0.00002 0.00049 -0.92088 D39 1.15346 0.00000 0.00044 0.00001 0.00044 1.15390 D40 -3.03560 0.00000 0.00044 0.00003 0.00047 -3.03513 D41 1.10996 0.00000 0.00062 0.00004 0.00066 1.11062 D42 -3.09840 0.00000 0.00059 0.00003 0.00061 -3.09779 D43 -1.00427 0.00000 0.00059 0.00005 0.00064 -1.00364 D44 -3.05544 0.00000 -0.00028 0.00015 -0.00013 -3.05558 D45 -0.98460 0.00000 -0.00018 0.00018 0.00000 -0.98459 D46 1.15220 0.00000 -0.00023 0.00020 -0.00003 1.15218 D47 1.10163 0.00000 -0.00016 0.00010 -0.00006 1.10157 D48 -3.11071 0.00000 -0.00006 0.00013 0.00008 -3.11063 D49 -0.97391 0.00000 -0.00011 0.00016 0.00005 -0.97386 D50 -0.96801 0.00000 -0.00020 0.00011 -0.00009 -0.96810 D51 1.10283 0.00000 -0.00010 0.00014 0.00005 1.10288 D52 -3.04355 0.00000 -0.00015 0.00017 0.00002 -3.04354 D53 1.09870 0.00000 -0.00015 0.00013 -0.00002 1.09868 D54 -2.06074 0.00000 -0.00007 0.00019 0.00011 -2.06063 D55 -3.12364 0.00000 -0.00019 0.00011 -0.00007 -3.12372 D56 0.00011 0.00000 -0.00011 0.00017 0.00006 0.00017 D57 -1.08131 0.00000 -0.00019 0.00015 -0.00004 -1.08136 D58 2.04243 0.00000 -0.00011 0.00021 0.00009 2.04253 D59 3.12472 0.00000 0.00008 0.00004 0.00012 3.12484 D60 -0.01642 0.00000 0.00007 0.00006 0.00013 -0.01628 D61 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00006 D62 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14107 D63 -3.12223 0.00000 -0.00008 -0.00004 -0.00012 -3.12235 D64 0.01772 0.00000 -0.00007 -0.00004 -0.00011 0.01761 D65 0.00204 0.00000 0.00000 0.00001 0.00001 0.00206 D66 -3.14119 0.00000 0.00000 0.00002 0.00002 -3.14117 D67 -0.00185 0.00000 -0.00001 0.00001 0.00000 -0.00185 D68 3.14101 0.00000 -0.00001 0.00001 0.00000 3.14101 D69 3.13930 0.00000 0.00000 -0.00002 -0.00001 3.13929 D70 -0.00103 0.00000 0.00000 -0.00002 -0.00002 -0.00105 D71 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D72 -3.14011 0.00000 -0.00001 -0.00002 -0.00003 -3.14014 D73 -3.14133 0.00000 0.00000 0.00000 0.00001 -3.14132 D74 0.00022 0.00000 -0.00001 -0.00002 -0.00002 0.00020 D75 0.00054 0.00000 0.00001 -0.00001 0.00000 0.00054 D76 -3.14145 0.00000 0.00000 -0.00002 -0.00002 -3.14147 D77 -3.14101 0.00000 0.00002 0.00001 0.00003 -3.14097 D78 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 D79 -0.00238 0.00000 -0.00001 0.00000 -0.00001 -0.00239 D80 3.14084 0.00000 -0.00001 -0.00001 -0.00002 3.14082 D81 3.13961 0.00000 0.00000 0.00001 0.00001 3.13962 D82 -0.00035 0.00000 -0.00001 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-5.419849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088759 0.360983 -0.050846 2 6 0 1.010470 -0.287265 0.677131 3 6 0 1.962414 0.214902 1.750279 4 1 0 2.681112 0.923297 1.307759 5 6 0 2.864144 -0.975348 2.190456 6 1 0 3.397970 -1.392149 1.326994 7 1 0 3.611388 -0.668062 2.928398 8 1 0 2.275128 -1.789644 2.629859 9 14 0 1.151643 0.948434 3.338116 10 6 0 0.054440 -0.380748 4.122396 11 1 0 -0.443897 -0.002217 5.022728 12 1 0 -0.726826 -0.683267 3.415261 13 1 0 0.611629 -1.281090 4.403711 14 6 0 0.094612 2.499856 3.083857 15 1 0 -0.231013 2.862040 4.066971 16 1 0 0.644667 3.316361 2.602806 17 1 0 -0.801678 2.299224 2.489088 18 6 0 2.555586 1.425891 4.523362 19 6 0 3.487878 2.416953 4.159084 20 6 0 4.518381 2.803010 5.016767 21 6 0 4.641980 2.203758 6.272185 22 6 0 3.731885 1.219505 6.658532 23 6 0 2.704673 0.837554 5.792101 24 1 0 2.008145 0.067504 6.115873 25 1 0 3.821014 0.748053 7.634298 26 1 0 5.442652 2.502617 6.944013 27 1 0 5.223619 3.570751 4.707749 28 1 0 3.411859 2.900986 3.186401 29 6 0 -0.091845 1.844363 -0.212827 30 1 0 0.014005 2.122092 -1.270724 31 1 0 -1.094306 2.172196 0.093607 32 1 0 0.640607 2.420111 0.357603 33 1 0 -0.540086 -0.248302 -0.701424 34 1 0 0.993575 -1.375705 0.589896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341539 0.000000 3 C 2.603070 1.519873 0.000000 4 H 2.980319 2.157358 1.101896 0.000000 5 C 3.809459 2.489923 1.556781 2.101786 0.000000 6 H 3.990337 2.709842 2.196043 2.423952 1.097388 7 H 4.726917 3.460922 2.210590 2.454447 1.094238 8 H 4.073277 2.769413 2.211257 3.045131 1.096856 9 Si 3.599984 2.937298 1.927860 2.542097 2.819702 10 C 4.238785 3.576672 3.101952 4.064742 3.461268 11 H 5.114371 4.591366 4.067726 4.941988 4.462272 12 H 3.710732 3.266859 3.287991 4.317019 3.805327 13 H 4.776282 3.877390 3.332163 4.327470 3.172664 14 C 3.794888 3.794623 3.238537 3.511416 4.532715 15 H 4.828454 4.790659 4.145543 4.455609 5.275116 16 H 4.010632 4.102213 3.475961 3.398678 4.849214 17 H 3.316764 3.641015 3.539836 3.926645 4.924454 18 C 5.304964 4.485061 3.083559 3.257063 3.362083 19 C 5.788310 5.057107 3.602556 3.318423 3.971429 20 C 7.160011 6.378689 4.888887 4.545945 5.000052 21 C 8.006770 7.120231 5.619899 5.489090 5.470643 22 C 7.682785 6.741929 5.313304 5.461010 5.053123 23 C 6.419514 5.504404 4.156317 4.485224 4.035331 24 H 6.465183 5.540860 4.368321 4.929830 4.150803 25 H 8.552251 7.574511 6.193572 6.430800 5.789743 26 H 9.065254 8.167098 6.657370 6.472072 6.429716 27 H 7.701535 6.991480 5.535685 5.003328 5.707092 28 H 5.289081 4.714662 3.373186 2.823922 4.039537 29 C 1.503088 2.559485 3.275501 3.293909 4.739663 30 H 2.143640 3.254547 4.069413 3.898608 5.449513 31 H 2.168180 3.289306 3.989875 4.157848 5.474772 32 H 2.170571 2.751142 2.923981 2.703129 4.453381 33 H 1.090837 2.075128 3.533824 3.973107 4.525522 34 H 2.060419 1.092062 2.194350 2.940837 2.494214 6 7 8 9 10 6 H 0.000000 7 H 1.770408 0.000000 8 H 1.765286 1.769933 0.000000 9 Si 3.816926 2.971746 3.043175 0.000000 10 C 4.473969 3.762986 3.023923 1.893588 0.000000 11 H 5.509110 4.612472 4.039036 2.507469 1.096459 12 H 4.677319 4.365474 3.294336 2.489387 1.096327 13 H 4.152374 3.398662 2.484432 2.529405 1.095543 14 C 5.398744 4.735777 4.833277 1.894432 3.062361 15 H 6.226967 5.340601 5.475783 2.470801 3.255799 16 H 5.601646 4.978260 5.360076 2.530767 4.040561 17 H 5.710843 5.336003 5.119120 2.522091 3.253134 18 C 4.343699 2.836065 3.742148 1.898375 3.111342 19 C 4.747428 3.323727 4.637321 2.878980 4.429105 20 C 5.698167 4.151176 5.641097 4.194310 5.555446 21 C 6.239633 4.526630 5.900490 4.729382 5.687424 22 C 5.946219 4.182263 5.235199 4.213821 4.745144 23 C 5.038792 3.360031 4.133576 2.906241 3.360939 24 H 5.195725 3.642999 3.958859 3.037362 2.826985 25 H 6.673943 4.918823 5.820144 5.061904 5.272071 26 H 7.134482 5.434326 6.860658 5.816419 6.731133 27 H 6.276374 4.871644 6.461041 5.033232 6.532794 28 H 4.678524 3.583919 4.858384 2.990660 4.787288 29 C 5.002486 5.467496 5.185502 3.867577 4.875108 30 H 5.527137 6.193444 5.968995 4.890102 5.945720 31 H 5.865692 6.184389 5.786349 4.131431 4.905944 32 H 4.803758 4.997133 5.055377 3.363101 4.728855 33 H 4.575057 5.530511 4.625864 4.540045 4.862124 34 H 2.514895 3.580824 2.444417 3.602683 3.788202 11 12 13 14 15 11 H 0.000000 12 H 1.768567 0.000000 13 H 1.769982 1.768018 0.000000 14 C 3.210853 3.304067 4.037929 0.000000 15 H 3.027005 3.638648 4.241341 1.097143 0.000000 16 H 4.248994 4.305589 4.937703 1.095742 1.765503 17 H 3.441506 3.123884 4.299054 1.094230 1.769784 18 C 3.359428 4.055942 3.334821 3.046632 3.167958 19 C 4.696500 5.284729 4.691287 3.560511 3.746564 20 C 5.700309 6.498549 5.684929 4.837124 4.843794 21 C 5.682747 6.732088 5.646158 5.561624 5.389097 22 C 4.648183 5.832619 4.590554 5.258075 5.011853 23 C 3.348229 4.442685 3.285897 4.112207 3.961423 24 H 2.685579 3.916251 2.588525 4.332559 4.125683 25 H 5.056942 6.366459 4.985406 6.136888 5.797731 26 H 6.679595 7.788736 6.641413 6.595631 6.371581 27 H 6.707164 7.427987 6.700989 5.485486 5.537679 28 H 5.164062 5.479777 5.178117 3.342985 3.747992 29 C 5.562808 4.467117 5.619231 3.366387 4.401330 30 H 6.658070 5.511563 6.643644 4.371679 5.394307 31 H 5.426540 4.395691 5.780346 3.234576 4.124171 32 H 5.367234 4.566191 5.483677 2.781533 3.835940 33 H 5.730247 4.143810 5.334370 4.720547 5.701522 34 H 4.858271 3.379636 3.834060 4.695525 5.616775 16 17 18 19 20 16 H 0.000000 17 H 1.771838 0.000000 18 C 3.303638 4.021468 0.000000 19 C 3.363746 4.604675 1.408570 0.000000 20 C 4.593081 5.911513 2.447952 1.395205 0.000000 21 C 5.539020 6.629808 2.831343 2.417147 1.396587 22 C 5.511500 6.253259 2.446472 2.782204 2.412769 23 C 4.534282 5.033971 1.406438 2.403051 2.784546 24 H 4.975518 5.101886 2.163562 3.396843 3.871991 25 H 6.480841 7.088624 3.426178 3.869538 3.400094 26 H 6.521420 7.673290 3.918423 3.403573 2.158424 27 H 5.046019 6.545490 3.428239 2.155245 1.087327 28 H 2.858404 4.313033 2.167158 1.089119 2.141081 29 C 3.261444 2.830389 5.442012 5.679426 7.037175 30 H 4.102225 3.851350 6.365199 6.452717 7.764380 31 H 3.260249 2.416629 5.788041 6.130614 7.492509 32 H 2.417481 2.576437 4.691392 4.749549 6.073841 33 H 5.002839 4.091172 6.299563 6.852198 8.221697 34 H 5.117522 4.509431 5.075527 5.774505 7.034423 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418709 1.397051 0.000000 24 H 3.394865 2.143097 1.087638 0.000000 25 H 2.156018 1.087350 2.155903 2.460743 0.000000 26 H 1.087081 2.157452 3.405270 4.290855 2.486905 27 H 2.157414 3.399880 3.871857 4.959318 4.301118 28 H 3.394317 3.871109 3.398167 4.310550 4.958459 29 C 8.037017 7.888405 6.700249 6.900698 8.836840 30 H 8.849876 8.803998 7.666370 7.922104 9.781652 31 H 8.430944 8.203535 6.977560 7.093844 9.113209 32 H 7.144233 7.120333 6.024834 6.368876 8.115482 33 H 9.027604 8.635574 7.339851 7.284830 9.460242 34 H 7.642763 7.145754 5.906718 5.800744 7.882155 26 27 28 29 30 26 H 0.000000 27 H 2.487924 0.000000 28 H 4.289810 2.458772 0.000000 29 C 9.071071 7.446250 4.994712 0.000000 30 H 9.853777 8.061069 5.658449 1.098856 0.000000 31 H 9.474654 7.947481 5.513804 1.098319 1.758483 32 H 8.151517 6.422751 3.989132 1.092412 1.769999 33 H 10.090264 8.778646 6.375819 2.195198 2.499977 34 H 8.672397 7.701780 5.556980 3.491611 4.081182 31 32 33 34 31 H 0.000000 32 H 1.772310 0.000000 33 H 2.607306 3.104191 0.000000 34 H 4.146463 3.819263 2.300144 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135718 0.3370489 0.3302908 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8755653318 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000044 -0.000007 0.000021 Rot= 1.000000 -0.000001 -0.000006 -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) = -796.932863737 A.U. after 6 cycles NFock= 6 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 0.006417278 0.001797857 -0.006532604 2 6 -0.011522346 -0.001130135 0.010744487 3 6 0.010788171 -0.007561381 -0.006031746 4 1 -0.005695083 0.006914517 0.001814391 5 6 0.000001779 0.000004919 -0.000007902 6 1 0.000000931 0.000007189 -0.000008659 7 1 0.000003020 0.000003431 -0.000007100 8 1 0.000003953 0.000002274 -0.000008256 9 14 0.000001064 -0.000001733 0.000000554 10 6 0.000003814 -0.000005529 0.000000274 11 1 0.000004616 -0.000008414 0.000001520 12 1 0.000003437 -0.000004970 0.000000100 13 1 0.000006476 -0.000005057 -0.000004306 14 6 -0.000001428 -0.000001844 0.000007164 15 1 -0.000001532 -0.000006360 0.000008908 16 1 -0.000004986 -0.000001509 0.000007668 17 1 -0.000003621 -0.000001970 0.000009064 18 6 0.000001270 -0.000003390 0.000000361 19 6 0.000000759 0.000000870 0.000001141 20 6 -0.000000258 -0.000000211 -0.000002470 21 6 0.000003228 -0.000004519 -0.000001103 22 6 0.000007049 -0.000005720 -0.000002776 23 6 0.000004297 -0.000006041 -0.000002544 24 1 0.000007080 -0.000006885 -0.000002948 25 1 0.000008413 -0.000008533 -0.000004296 26 1 0.000004468 -0.000003819 -0.000002748 27 1 -0.000001108 0.000001308 0.000000685 28 1 -0.000003060 0.000002862 0.000002111 29 6 -0.000010144 0.000005201 0.000004161 30 1 -0.000009298 0.000008124 0.000006077 31 1 -0.000006033 0.000002706 0.000008319 32 1 -0.000006311 0.000004782 0.000006029 33 1 -0.000005389 0.000006031 0.000001011 34 1 -0.000000505 0.000005946 -0.000004566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011522346 RMS 0.002485357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007015698 RMS 0.000844844 Search for a local minimum. Step number 6 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 5 6 DE= -5.97D-09 DEPred=-5.42D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.60D-03 DXMaxT set to 2.40D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00062 0.00088 0.00144 0.00236 0.00294 Eigenvalues --- 0.00356 0.01157 0.01217 0.01847 0.02021 Eigenvalues --- 0.02059 0.02142 0.02177 0.02291 0.02391 Eigenvalues --- 0.02405 0.02464 0.02523 0.02884 0.03023 Eigenvalues --- 0.03303 0.03591 0.03906 0.04415 0.04579 Eigenvalues --- 0.04910 0.05225 0.05305 0.05427 0.05507 Eigenvalues --- 0.06675 0.06899 0.08166 0.08869 0.11262 Eigenvalues --- 0.11895 0.12521 0.12690 0.13139 0.13320 Eigenvalues --- 0.13457 0.13829 0.14236 0.14290 0.14553 Eigenvalues --- 0.15015 0.15503 0.15711 0.15936 0.16010 Eigenvalues --- 0.16045 0.16114 0.16363 0.16852 0.16887 Eigenvalues --- 0.17128 0.18636 0.19633 0.19874 0.20030 Eigenvalues --- 0.21240 0.21781 0.21973 0.23326 0.27255 Eigenvalues --- 0.30568 0.32504 0.33427 0.33544 0.33817 Eigenvalues --- 0.33905 0.33955 0.34058 0.34116 0.34247 Eigenvalues --- 0.34265 0.34335 0.34520 0.34642 0.34747 Eigenvalues --- 0.34821 0.35043 0.35113 0.35132 0.35160 Eigenvalues --- 0.35211 0.35253 0.35306 0.38463 0.41519 Eigenvalues --- 0.41785 0.45540 0.45796 0.46719 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: 6 5 4 3 2 RFO step: Lambda=-3.96953614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04482 -0.03345 -0.02020 0.00327 0.00555 Iteration 1 RMS(Cart)= 0.00013262 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R2 2.84042 0.00000 0.00000 0.00000 0.00000 2.84042 R3 2.06138 0.00000 0.00000 0.00000 0.00000 2.06138 R4 2.87214 0.00000 0.00000 0.00001 0.00001 2.87215 R5 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R6 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 R7 2.94189 0.00000 0.00000 0.00000 0.00000 2.94189 R8 3.64313 0.00000 0.00000 0.00000 0.00000 3.64313 R9 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 R10 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R11 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R12 3.57836 0.00000 -0.00001 0.00000 0.00000 3.57836 R13 3.57996 0.00000 0.00000 0.00000 0.00000 3.57996 R14 3.58741 0.00000 0.00000 0.00000 0.00000 3.58741 R15 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R16 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R19 2.07065 0.00000 0.00000 0.00000 0.00000 2.07065 R20 2.06779 0.00000 0.00000 0.00000 0.00000 2.06780 R21 2.66181 0.00000 0.00000 0.00000 0.00000 2.66182 R22 2.65778 0.00000 0.00000 0.00000 0.00000 2.65778 R23 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R24 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 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 2.64004 0.00000 0.00000 0.00000 0.00000 2.64005 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07653 R33 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R34 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 A1 2.23687 0.00000 0.00000 0.00000 0.00000 2.23687 A2 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 A3 2.00169 0.00000 0.00000 0.00000 0.00000 2.00170 A4 2.28342 0.00014 0.00000 0.00000 0.00001 2.28342 A5 2.01267 0.00041 0.00000 0.00000 0.00000 2.01267 A6 1.97730 -0.00012 -0.00001 0.00000 -0.00001 1.97729 A7 1.91492 0.00012 0.00000 -0.00001 0.00000 1.91491 A8 1.88580 0.00097 0.00000 0.00001 0.00000 1.88580 A9 2.03069 -0.00068 0.00000 0.00001 0.00000 2.03069 A10 1.80008 0.00243 0.00001 -0.00001 0.00000 1.80008 A11 1.93955 -0.00210 0.00001 -0.00001 0.00000 1.93955 A12 1.87719 -0.00024 0.00000 0.00001 0.00000 1.87720 A13 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A14 1.95145 0.00000 0.00000 0.00000 0.00000 1.95145 A15 1.94962 0.00000 0.00000 0.00000 0.00000 1.94962 A16 1.88084 0.00000 0.00000 0.00000 0.00000 1.88084 A17 1.86969 0.00000 0.00000 0.00000 0.00000 1.86969 A18 1.88077 0.00000 0.00000 0.00000 0.00000 1.88076 A19 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A20 2.02162 0.00000 0.00000 0.00000 0.00000 2.02163 A21 1.87434 0.00000 0.00001 0.00000 0.00000 1.87434 A22 1.88297 0.00000 0.00001 0.00001 0.00002 1.88299 A23 1.92460 0.00000 0.00000 0.00000 -0.00001 1.92460 A24 1.86552 0.00000 -0.00001 0.00000 -0.00002 1.86550 A25 1.94025 0.00000 0.00000 0.00001 0.00001 1.94026 A26 1.91714 0.00000 -0.00001 0.00000 0.00000 1.91714 A27 1.96983 0.00000 0.00000 -0.00001 -0.00002 1.96981 A28 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A29 1.87971 0.00000 0.00000 0.00000 0.00001 1.87972 A30 1.87684 0.00000 0.00000 0.00000 0.00000 1.87684 A31 1.89197 0.00000 0.00000 0.00000 -0.00001 1.89196 A32 1.97042 0.00000 0.00000 0.00000 0.00000 1.97041 A33 1.96041 0.00000 0.00001 0.00000 0.00001 1.96042 A34 1.87171 0.00000 0.00000 0.00001 0.00001 1.87171 A35 1.88019 0.00000 -0.00001 0.00000 -0.00001 1.88018 A36 1.88513 0.00000 0.00000 0.00000 0.00000 1.88513 A37 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A38 2.13697 0.00000 0.00000 0.00000 0.00000 2.13696 A39 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09147 0.00000 0.00000 0.00000 0.00000 2.09147 A42 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A43 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A44 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A47 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A48 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A49 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A50 2.09547 0.00000 0.00000 0.00000 0.00000 2.09548 A51 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A52 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A53 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A54 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 A55 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A56 1.95430 0.00000 0.00000 0.00000 0.00000 1.95430 A57 1.96416 0.00000 0.00000 -0.00001 -0.00001 1.96415 A58 1.85572 0.00000 0.00000 0.00001 0.00001 1.85573 A59 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A60 1.88491 0.00000 0.00000 0.00000 0.00000 1.88491 D1 0.23388 -0.00178 -0.00001 0.00000 -0.00001 0.23387 D2 -3.06998 0.00178 0.00000 0.00000 -0.00001 -3.06999 D3 -3.04484 -0.00178 0.00000 0.00001 0.00001 -3.04484 D4 -0.06552 0.00178 0.00000 0.00001 0.00001 -0.06551 D5 2.09097 0.00000 0.00006 0.00001 0.00006 2.09104 D6 -2.13308 0.00000 0.00006 0.00002 0.00008 -2.13301 D7 -0.00585 0.00000 0.00006 0.00001 0.00007 -0.00578 D8 -0.91584 0.00000 0.00005 0.00000 0.00004 -0.91579 D9 1.14329 0.00000 0.00005 0.00001 0.00006 1.14335 D10 -3.01266 0.00000 0.00005 0.00000 0.00005 -3.01261 D11 -1.13446 0.00702 0.00000 0.00000 0.00000 -1.13446 D12 -3.08503 0.00361 -0.00001 0.00001 0.00001 -3.08503 D13 1.08587 0.00364 0.00001 -0.00001 0.00000 1.08586 D14 2.16680 0.00347 -0.00001 0.00001 0.00000 2.16680 D15 0.21623 0.00007 -0.00001 0.00002 0.00000 0.21624 D16 -1.89605 0.00010 0.00000 0.00000 -0.00001 -1.89606 D17 0.99542 0.00070 -0.00002 -0.00001 -0.00003 0.99539 D18 3.08996 0.00070 -0.00002 -0.00001 -0.00003 3.08993 D19 -1.08386 0.00070 -0.00002 -0.00001 -0.00003 -1.08390 D20 -1.03143 -0.00101 -0.00003 0.00000 -0.00003 -1.03146 D21 1.06310 -0.00101 -0.00002 0.00000 -0.00002 1.06308 D22 -3.11072 -0.00101 -0.00002 0.00000 -0.00003 -3.11075 D23 -3.08255 0.00031 -0.00003 0.00001 -0.00002 -3.08257 D24 -0.98801 0.00031 -0.00003 0.00001 -0.00002 -0.98803 D25 1.12135 0.00031 -0.00003 0.00001 -0.00002 1.12133 D26 1.02175 0.00097 -0.00012 0.00002 -0.00011 1.02164 D27 -1.09834 0.00097 -0.00014 0.00001 -0.00013 -1.09847 D28 3.10219 0.00097 -0.00013 0.00001 -0.00011 3.10208 D29 -3.05335 -0.00133 -0.00012 0.00000 -0.00011 -3.05346 D30 1.10976 -0.00133 -0.00013 -0.00001 -0.00014 1.10962 D31 -0.97290 -0.00133 -0.00012 0.00000 -0.00012 -0.97302 D32 -1.09511 0.00036 -0.00011 -0.00001 -0.00012 -1.09523 D33 3.06799 0.00036 -0.00013 -0.00001 -0.00014 3.06785 D34 0.98533 0.00036 -0.00011 -0.00001 -0.00012 0.98521 D35 -3.12398 0.00000 0.00001 0.00002 0.00003 -3.12395 D36 -1.04920 0.00000 0.00001 0.00003 0.00004 -1.04916 D37 1.04495 0.00000 0.00001 0.00002 0.00003 1.04498 D38 -0.92088 0.00000 0.00002 0.00002 0.00004 -0.92083 D39 1.15390 0.00000 0.00002 0.00003 0.00005 1.15396 D40 -3.03513 0.00000 0.00002 0.00002 0.00004 -3.03509 D41 1.11062 0.00000 0.00001 0.00002 0.00003 1.11065 D42 -3.09779 0.00000 0.00001 0.00003 0.00004 -3.09775 D43 -1.00364 0.00000 0.00001 0.00002 0.00003 -1.00361 D44 -3.05558 0.00000 0.00014 0.00003 0.00017 -3.05541 D45 -0.98459 0.00000 0.00014 0.00003 0.00017 -0.98442 D46 1.15218 0.00000 0.00014 0.00003 0.00018 1.15235 D47 1.10157 0.00000 0.00013 0.00002 0.00016 1.10173 D48 -3.11063 0.00000 0.00013 0.00003 0.00016 -3.11048 D49 -0.97386 0.00000 0.00014 0.00003 0.00016 -0.97370 D50 -0.96810 0.00000 0.00014 0.00003 0.00016 -0.96794 D51 1.10288 0.00000 0.00014 0.00003 0.00017 1.10305 D52 -3.04354 0.00000 0.00014 0.00003 0.00017 -3.04337 D53 1.09868 0.00000 0.00000 0.00000 0.00000 1.09868 D54 -2.06063 0.00000 0.00000 0.00000 0.00000 -2.06063 D55 -3.12372 0.00000 0.00000 0.00000 0.00000 -3.12372 D56 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D57 -1.08136 0.00000 0.00000 0.00001 0.00001 -1.08135 D58 2.04253 0.00000 0.00000 0.00000 0.00000 2.04253 D59 3.12484 0.00000 -0.00001 0.00001 0.00000 3.12485 D60 -0.01628 0.00000 -0.00001 0.00001 0.00001 -0.01628 D61 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D62 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D63 -3.12235 0.00000 0.00001 -0.00001 0.00000 -3.12234 D64 0.01761 0.00000 0.00001 -0.00001 -0.00001 0.01760 D65 0.00206 0.00000 0.00001 -0.00001 0.00000 0.00205 D66 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D67 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00185 D68 3.14101 0.00000 0.00000 0.00000 0.00000 3.14100 D69 3.13929 0.00000 0.00000 -0.00001 -0.00001 3.13928 D70 -0.00105 0.00000 0.00000 -0.00001 -0.00001 -0.00105 D71 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D72 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D73 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D74 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D75 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D76 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D77 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D78 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D79 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D80 3.14082 0.00000 0.00000 0.00001 0.00001 3.14083 D81 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.510730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5199 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5568 -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) 1.0942 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8936 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8944 -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) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0957 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0942 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -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) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0874 -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) 1.0983 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,29) 128.1635 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.7315 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.6886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.8301 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 115.3174 -DE/DX = 0.0004 ! ! A6 A(3,2,34) 113.2908 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.7166 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 108.0484 -DE/DX = 0.001 ! ! A9 A(2,3,9) 116.3499 -DE/DX = -0.0007 ! ! A10 A(4,3,5) 103.1371 -DE/DX = 0.0024 ! ! A11 A(4,3,9) 111.1283 -DE/DX = -0.0021 ! ! A12 A(5,3,9) 107.5552 -DE/DX = -0.0002 ! ! A13 A(3,5,6) 110.4676 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8098 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.7048 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7641 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1255 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7601 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.5256 -DE/DX = 0.0 ! ! A20 A(3,9,14) 115.8306 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.3918 -DE/DX = 0.0 ! ! A22 A(10,9,14) 107.8863 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2716 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.8862 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1684 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.844 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.8628 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5182 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6995 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.535 -DE/DX = 0.0 ! ! A31 A(9,14,15) 108.4019 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.8965 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.3232 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2408 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7269 -DE/DX = 0.0 ! ! A36 A(16,14,17) 108.0101 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.33 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.4392 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2234 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6391 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8325 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5285 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9495 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9817 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0687 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5991 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.183 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.218 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0524 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0618 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8857 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5364 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.79 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6735 -DE/DX = 0.0 ! ! A55 A(1,29,30) 109.9746 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.9733 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5381 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3249 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7533 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9972 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 13.4005 -DE/DX = -0.0018 ! ! D2 D(29,1,2,34) -175.8968 -DE/DX = 0.0018 ! ! D3 D(33,1,2,3) -174.4567 -DE/DX = -0.0018 ! ! D4 D(33,1,2,34) -3.754 -DE/DX = 0.0018 ! ! D5 D(2,1,29,30) 119.8039 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.2167 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.3351 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -52.4735 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 65.506 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -172.6125 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -64.9998 -DE/DX = 0.007 ! ! D12 D(1,2,3,5) -176.7592 -DE/DX = 0.0036 ! ! D13 D(1,2,3,9) 62.2155 -DE/DX = 0.0036 ! ! D14 D(34,2,3,4) 124.1488 -DE/DX = 0.0035 ! ! D15 D(34,2,3,5) 12.3893 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -108.6359 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 57.0334 -DE/DX = 0.0007 ! ! D18 D(2,3,5,7) 177.0416 -DE/DX = 0.0007 ! ! D19 D(2,3,5,8) -62.1009 -DE/DX = 0.0007 ! ! D20 D(4,3,5,6) -59.0968 -DE/DX = -0.001 ! ! D21 D(4,3,5,7) 60.9114 -DE/DX = -0.001 ! ! D22 D(4,3,5,8) -178.2311 -DE/DX = -0.001 ! ! D23 D(9,3,5,6) -176.6169 -DE/DX = 0.0003 ! ! D24 D(9,3,5,7) -56.6087 -DE/DX = 0.0003 ! ! D25 D(9,3,5,8) 64.2488 -DE/DX = 0.0003 ! ! D26 D(2,3,9,10) 58.5418 -DE/DX = 0.001 ! ! D27 D(2,3,9,14) -62.93 -DE/DX = 0.001 ! ! D28 D(2,3,9,18) 177.7425 -DE/DX = 0.001 ! ! D29 D(4,3,9,10) -174.9438 -DE/DX = -0.0013 ! ! D30 D(4,3,9,14) 63.5843 -DE/DX = -0.0013 ! ! D31 D(4,3,9,18) -55.7431 -DE/DX = -0.0013 ! ! D32 D(5,3,9,10) -62.7453 -DE/DX = 0.0004 ! ! D33 D(5,3,9,14) 175.7828 -DE/DX = 0.0004 ! ! D34 D(5,3,9,18) 56.4554 -DE/DX = 0.0004 ! ! D35 D(3,9,10,11) -178.9907 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.1145 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.8714 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -52.7624 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 66.1138 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -173.9003 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.6338 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.49 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.5041 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.0716 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.4131 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.0148 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.1153 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.2262 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.7983 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -55.4682 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.1904 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -174.3818 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.9495 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.0651 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -178.9757 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.0096 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.9571 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 117.0282 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.0404 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.9329 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0034 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9698 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -178.8972 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 1.009 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.1179 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9759 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1058 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9663 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8679 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0601 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0877 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9166 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9845 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0113 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0312 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9929 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9645 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0114 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1369 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9558 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8871 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01080075 RMS(Int)= 0.00512967 Iteration 2 RMS(Cart)= 0.00012789 RMS(Int)= 0.00512951 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00512951 Iteration 1 RMS(Cart)= 0.00649819 RMS(Int)= 0.00311903 Iteration 2 RMS(Cart)= 0.00392607 RMS(Int)= 0.00347079 Iteration 3 RMS(Cart)= 0.00237784 RMS(Int)= 0.00396521 Iteration 4 RMS(Cart)= 0.00144230 RMS(Int)= 0.00433548 Iteration 5 RMS(Cart)= 0.00087564 RMS(Int)= 0.00457983 Iteration 6 RMS(Cart)= 0.00053190 RMS(Int)= 0.00473433 Iteration 7 RMS(Cart)= 0.00032321 RMS(Int)= 0.00483022 Iteration 8 RMS(Cart)= 0.00019644 RMS(Int)= 0.00488921 Iteration 9 RMS(Cart)= 0.00011941 RMS(Int)= 0.00492531 Iteration 10 RMS(Cart)= 0.00007259 RMS(Int)= 0.00494735 Iteration 11 RMS(Cart)= 0.00004413 RMS(Int)= 0.00496078 Iteration 12 RMS(Cart)= 0.00002683 RMS(Int)= 0.00496895 Iteration 13 RMS(Cart)= 0.00001631 RMS(Int)= 0.00497393 Iteration 14 RMS(Cart)= 0.00000992 RMS(Int)= 0.00497695 Iteration 15 RMS(Cart)= 0.00000603 RMS(Int)= 0.00497879 Iteration 16 RMS(Cart)= 0.00000366 RMS(Int)= 0.00497991 Iteration 17 RMS(Cart)= 0.00000223 RMS(Int)= 0.00498059 Iteration 18 RMS(Cart)= 0.00000135 RMS(Int)= 0.00498101 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00498126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090352 0.378995 -0.058981 2 6 0 0.982870 -0.285340 0.690644 3 6 0 1.949056 0.205242 1.756419 4 1 0 2.642344 0.942627 1.320615 5 6 0 2.854191 -0.982854 2.195426 6 1 0 3.389249 -1.397245 1.331566 7 1 0 3.600520 -0.674171 2.933712 8 1 0 2.267504 -1.799287 2.633981 9 14 0 1.143986 0.935921 3.348469 10 6 0 0.059164 -0.398571 4.140924 11 1 0 -0.435756 -0.021876 5.043908 12 1 0 -0.724715 -0.706286 3.438939 13 1 0 0.623173 -1.295437 4.419755 14 6 0 0.076695 2.481110 3.099125 15 1 0 -0.244738 2.842613 4.083870 16 1 0 0.619125 3.300113 2.613678 17 1 0 -0.822204 2.274785 2.510265 18 6 0 2.552512 1.422564 4.524513 19 6 0 3.476938 2.418469 4.153438 20 6 0 4.510529 2.811249 5.004330 21 6 0 4.645250 2.214063 6.259595 22 6 0 3.743115 1.225123 6.652596 23 6 0 2.712739 0.836455 5.792929 24 1 0 2.022568 0.062852 6.121813 25 1 0 3.840916 0.755243 7.628293 26 1 0 5.448360 2.518156 6.926148 27 1 0 5.209513 3.582612 4.690153 28 1 0 3.392186 2.901017 3.180735 29 6 0 -0.048417 1.864821 -0.239315 30 1 0 0.081630 2.128246 -1.298206 31 1 0 -1.046679 2.222161 0.047387 32 1 0 0.689813 2.427281 0.336918 33 1 0 -0.543876 -0.220590 -0.713344 34 1 0 0.956671 -1.373417 0.601163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341591 0.000000 3 C 2.603968 1.519889 0.000000 4 H 2.955272 2.158384 1.101958 0.000000 5 C 3.817826 2.500548 1.556782 2.125477 0.000000 6 H 3.996420 2.727228 2.196046 2.456214 1.097388 7 H 4.731454 3.469097 2.210592 2.476736 1.094239 8 H 4.091082 2.778287 2.211257 3.063254 1.096856 9 Si 3.609851 2.929415 1.927862 2.521371 2.817092 10 C 4.271392 3.573582 3.101959 4.052873 3.455217 11 H 5.145577 4.586155 4.067738 4.926244 4.456577 12 H 3.752015 3.262847 3.287979 4.306193 3.798866 13 H 4.811102 3.880200 3.332171 4.323269 3.165879 14 C 3.793773 3.778251 3.238545 3.480314 4.531027 15 H 4.831657 4.775468 4.145538 4.425017 5.272929 16 H 3.994451 4.084831 3.475894 3.364991 4.849151 17 H 3.320813 3.622644 3.539940 3.897820 4.922115 18 C 5.306570 4.480989 3.083565 3.240891 3.361799 19 C 5.776928 5.051921 3.602568 3.301446 3.973742 20 C 7.147792 6.375039 4.888899 4.533389 5.002860 21 C 8.002436 7.118515 5.619912 5.479207 5.472261 22 C 7.687904 6.741314 5.313318 5.451745 5.052891 23 C 6.428922 5.503107 4.156327 4.474128 4.033847 24 H 6.483488 5.540740 4.368334 4.920328 4.147482 25 H 8.561687 7.575105 6.193589 6.423278 5.788839 26 H 9.059597 8.165887 6.657387 6.463592 6.431681 27 H 7.682659 6.987248 5.535702 4.991359 5.710927 28 H 5.268631 4.707253 3.373204 2.803142 4.042861 29 C 1.503149 2.559603 3.275219 3.244074 4.739447 30 H 2.143742 3.254712 4.063983 3.849827 5.437968 31 H 2.168274 3.289439 3.995395 4.106970 5.486618 32 H 2.170614 2.751239 2.922009 2.642770 4.446078 33 H 1.090843 2.075169 3.534936 3.955005 4.537494 34 H 2.063310 1.092065 2.193538 2.953501 2.508943 6 7 8 9 10 6 H 0.000000 7 H 1.770408 0.000000 8 H 1.765286 1.769931 0.000000 9 Si 3.814808 2.966307 3.042063 0.000000 10 C 4.469822 3.751602 3.018220 1.893593 0.000000 11 H 5.504887 4.601080 4.034173 2.507484 1.096460 12 H 4.673665 4.354761 3.285724 2.489393 1.096330 13 H 4.147102 3.385099 2.479250 2.529400 1.095546 14 C 5.398047 4.732917 4.830921 1.894437 3.062388 15 H 6.225547 5.336351 5.473643 2.470798 3.255900 16 H 5.602014 4.978561 5.359239 2.530771 4.040582 17 H 5.710470 5.332554 5.114652 2.522111 3.253105 18 C 4.341240 2.832890 3.746420 1.898380 3.111343 19 C 4.746612 3.326774 4.643377 2.878991 4.429114 20 C 5.697182 4.154963 5.648606 4.194322 5.555453 21 C 6.237352 4.527124 5.908107 4.729392 5.687426 22 C 5.942676 4.178247 5.241541 4.213830 4.745142 23 C 5.034962 3.353396 4.138154 2.906246 3.360933 24 H 5.190969 3.632784 3.961379 3.037366 2.826975 25 H 6.669781 4.913258 5.826183 5.061914 5.272066 26 H 7.132297 5.435532 6.868832 5.816433 6.731137 27 H 6.276340 4.877924 6.469010 5.033249 6.532807 28 H 4.679155 3.589762 4.863816 2.990675 4.787304 29 C 4.992623 5.461623 5.200481 3.893183 4.931634 30 H 5.503192 6.176184 5.972072 4.913433 5.997453 31 H 5.867424 6.189997 5.817759 4.165401 4.984794 32 H 4.785736 4.983428 5.062557 3.391145 4.780547 33 H 4.586463 5.539203 4.647658 4.548046 4.894819 34 H 2.539978 3.594394 2.456012 3.593858 3.779650 11 12 13 14 15 11 H 0.000000 12 H 1.768570 0.000000 13 H 1.769987 1.768022 0.000000 14 C 3.210876 3.304123 4.037946 0.000000 15 H 3.027120 3.638818 4.241408 1.097144 0.000000 16 H 4.249047 4.305601 4.937713 1.095744 1.765512 17 H 3.441415 3.123896 4.299041 1.094233 1.769782 18 C 3.359453 4.055945 3.334795 3.046624 3.167856 19 C 4.696530 5.284742 4.691269 3.560499 3.746414 20 C 5.700341 6.498560 5.684904 4.837114 4.843634 21 C 5.682776 6.732093 5.646123 5.561616 5.388955 22 C 4.648208 5.832618 4.590516 5.258069 5.011746 23 C 3.348251 4.442680 3.285857 4.112201 3.961341 24 H 2.685593 3.916242 2.588485 4.332555 4.125646 25 H 5.056964 6.366455 4.985366 6.136883 5.797639 26 H 6.679626 7.788742 6.641380 6.595624 6.371435 27 H 6.707200 7.428004 6.700969 5.485480 5.537512 28 H 5.164093 5.479798 5.178111 3.342972 3.747837 29 C 5.623353 4.538450 5.669674 3.397153 4.436727 30 H 6.716630 5.579005 6.686550 4.411469 5.439079 31 H 5.511275 4.492448 5.854870 3.262228 4.161883 32 H 5.424116 4.630623 5.525634 2.829947 3.884011 33 H 5.761695 4.184502 5.372710 4.713726 5.699645 34 H 4.848040 3.365277 3.833921 4.676703 5.598887 16 17 18 19 20 16 H 0.000000 17 H 1.771841 0.000000 18 C 3.303705 4.021465 0.000000 19 C 3.363816 4.604703 1.408576 0.000000 20 C 4.593171 5.911530 2.447958 1.395206 0.000000 21 C 5.539124 6.629797 2.831348 2.417153 1.396593 22 C 5.511601 6.253225 2.446478 2.782213 2.412778 23 C 4.534365 5.033934 1.406441 2.403060 2.784555 24 H 4.975593 5.101828 2.163568 3.396855 3.872003 25 H 6.480947 7.088576 3.426187 3.869550 3.400107 26 H 6.521531 7.673279 3.918432 3.403580 2.158430 27 H 5.046109 6.545527 3.428250 2.155251 1.087330 28 H 2.858444 4.313094 2.167167 1.089122 2.141085 29 C 3.262705 2.885655 5.445593 5.659588 7.012526 30 H 4.118860 3.916993 6.364534 6.429057 7.733278 31 H 3.243876 2.473647 5.799844 6.112390 7.469997 32 H 2.439358 2.651959 4.692020 4.725883 6.044008 33 H 4.981666 4.086076 6.302596 6.842306 8.211629 34 H 5.099612 4.485359 5.075125 5.774843 7.037699 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418715 1.397056 0.000000 24 H 3.394872 2.143102 1.087641 0.000000 25 H 2.156026 1.087354 2.155909 2.460748 0.000000 26 H 1.087084 2.157458 3.405279 4.290865 2.486915 27 H 2.157421 3.399891 3.871870 4.959333 4.301133 28 H 3.394326 3.871122 3.398179 4.310565 4.958475 29 C 8.024233 7.891981 6.713381 6.928205 8.846317 30 H 8.829176 8.799849 7.673047 7.942907 9.782625 31 H 8.425536 8.219793 7.004617 7.140136 9.138412 32 H 7.125240 7.117276 6.032496 6.389974 8.117223 33 H 9.026430 8.644388 7.352175 7.306596 9.474258 34 H 7.648103 7.150980 5.909462 5.803152 7.888639 26 27 28 29 30 26 H 0.000000 27 H 2.487929 0.000000 28 H 4.289819 2.458778 0.000000 29 C 9.054571 7.409203 4.960665 0.000000 30 H 9.828215 8.016907 5.622977 1.098888 0.000000 31 H 9.465226 7.908605 5.475604 1.098370 1.758556 32 H 8.128344 6.380684 3.951524 1.092423 1.770011 33 H 10.088085 8.761484 6.356168 2.195250 2.500070 34 H 8.679000 7.705110 5.554882 3.493250 4.078596 31 32 33 34 31 H 0.000000 32 H 1.772373 0.000000 33 H 2.607403 3.104233 0.000000 34 H 4.153102 3.819208 2.304036 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070622 0.3375911 0.3300539 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.6028076592 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006542 -0.003563 0.003742 Rot= 1.000000 0.000029 -0.000316 -0.000157 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) = -796.934224917 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.006413097 0.001265621 -0.005995784 2 6 -0.008272004 -0.001221917 0.009134405 3 6 0.007522673 -0.005363091 -0.004199256 4 1 -0.003952589 0.004232001 0.001396882 5 6 0.000324095 0.001301225 -0.002023490 6 1 0.000138615 -0.000136882 0.000012906 7 1 -0.000043774 0.000065460 -0.000078684 8 1 -0.000205079 0.000315320 -0.000151360 9 14 -0.000564539 -0.000533680 0.000584234 10 6 -0.000062030 0.000118261 0.000212993 11 1 -0.000055288 -0.000088222 0.000031001 12 1 -0.000014901 0.000012335 -0.000016751 13 1 0.000001498 -0.000004270 0.000023676 14 6 0.000203669 0.000019728 -0.000312913 15 1 -0.000030176 -0.000027862 -0.000038699 16 1 -0.000018785 -0.000007737 0.000004757 17 1 -0.000098457 -0.000130178 -0.000271649 18 6 0.000035354 0.000052562 0.000023940 19 6 0.000004908 -0.000018191 0.000031178 20 6 0.000008488 0.000002688 -0.000008505 21 6 0.000001837 -0.000002484 -0.000009194 22 6 0.000008388 -0.000017864 -0.000001335 23 6 0.000024507 -0.000001793 0.000006287 24 1 -0.000002149 -0.000000850 -0.000021030 25 1 0.000008229 -0.000006510 -0.000004891 26 1 0.000002939 -0.000000988 -0.000004880 27 1 0.000000111 0.000000251 0.000003248 28 1 -0.000008209 0.000019561 0.000014576 29 6 -0.000318041 -0.000071432 0.000412669 30 1 0.000009507 -0.000013822 0.000052135 31 1 0.000036395 0.000085690 0.000123325 32 1 0.000031706 0.000181355 0.000207846 33 1 -0.000043428 -0.000006437 0.000120186 34 1 -0.001086567 -0.000017846 0.000742176 ------------------------------------------------------------------- Cartesian Forces: Max 0.009134405 RMS 0.001930195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005225053 RMS 0.000740044 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 --- 0.00062 0.00088 0.00144 0.00236 0.00294 Eigenvalues --- 0.00356 0.01154 0.01217 0.01847 0.02022 Eigenvalues --- 0.02059 0.02142 0.02177 0.02292 0.02390 Eigenvalues --- 0.02405 0.02461 0.02523 0.02879 0.03019 Eigenvalues --- 0.03301 0.03592 0.03906 0.04396 0.04589 Eigenvalues --- 0.04909 0.05222 0.05304 0.05430 0.05507 Eigenvalues --- 0.06674 0.06899 0.08170 0.08875 0.11261 Eigenvalues --- 0.11883 0.12529 0.12688 0.13140 0.13322 Eigenvalues --- 0.13459 0.13826 0.14237 0.14294 0.14554 Eigenvalues --- 0.15018 0.15504 0.15714 0.15937 0.16010 Eigenvalues --- 0.16046 0.16128 0.16362 0.16851 0.16886 Eigenvalues --- 0.17124 0.18638 0.19633 0.19875 0.20031 Eigenvalues --- 0.21246 0.21780 0.21974 0.23329 0.27257 Eigenvalues --- 0.30559 0.32505 0.33427 0.33545 0.33817 Eigenvalues --- 0.33905 0.33956 0.34058 0.34115 0.34247 Eigenvalues --- 0.34266 0.34335 0.34521 0.34641 0.34747 Eigenvalues --- 0.34823 0.35042 0.35113 0.35132 0.35160 Eigenvalues --- 0.35212 0.35253 0.35306 0.38470 0.41519 Eigenvalues --- 0.41786 0.45540 0.45796 0.46719 0.60069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.90594027D-04 EMin= 6.21064831D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05378101 RMS(Int)= 0.00072600 Iteration 2 RMS(Cart)= 0.00114406 RMS(Int)= 0.00004386 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004386 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000246 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53524 -0.00056 0.00000 0.00007 0.00007 2.53531 R2 2.84054 0.00008 0.00000 0.00052 0.00052 2.84106 R3 2.06139 -0.00004 0.00000 -0.00014 -0.00014 2.06126 R4 2.87217 -0.00138 0.00000 -0.00369 -0.00369 2.86849 R5 2.06370 -0.00001 0.00000 0.00002 0.00002 2.06373 R6 2.08240 -0.00021 0.00000 -0.00086 -0.00086 2.08154 R7 2.94189 -0.00167 0.00000 -0.00273 -0.00273 2.93916 R8 3.64313 0.00024 0.00000 -0.00169 -0.00169 3.64144 R9 2.07376 0.00010 0.00000 -0.00004 -0.00004 2.07372 R10 2.06781 -0.00006 0.00000 0.00074 0.00074 2.06855 R11 2.07276 -0.00018 0.00000 -0.00004 -0.00004 2.07271 R12 3.57837 0.00015 0.00000 0.00111 0.00111 3.57949 R13 3.57997 -0.00006 0.00000 -0.00187 -0.00187 3.57809 R14 3.58742 0.00008 0.00000 -0.00092 -0.00092 3.58650 R15 2.07201 0.00003 0.00000 0.00017 0.00017 2.07218 R16 2.07176 0.00002 0.00000 0.00016 0.00016 2.07193 R17 2.07028 0.00000 0.00000 0.00005 0.00005 2.07033 R18 2.07330 -0.00004 0.00000 -0.00023 -0.00023 2.07307 R19 2.07066 -0.00001 0.00000 -0.00062 -0.00062 2.07004 R20 2.06780 0.00025 0.00000 0.00060 0.00060 2.06840 R21 2.66182 0.00000 0.00000 -0.00010 -0.00010 2.66173 R22 2.65779 -0.00001 0.00000 -0.00002 -0.00002 2.65777 R23 2.63656 0.00000 0.00000 -0.00008 -0.00008 2.63647 R24 2.05814 0.00000 0.00000 -0.00004 -0.00004 2.05810 R25 2.63918 -0.00001 0.00000 0.00009 0.00009 2.63927 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63635 0.00000 0.00000 0.00002 0.00002 2.63637 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.64005 0.00000 0.00000 -0.00009 -0.00009 2.63996 R30 2.05480 0.00000 0.00000 -0.00002 -0.00002 2.05478 R31 2.05534 0.00000 0.00000 -0.00010 -0.00010 2.05524 R32 2.07660 -0.00005 0.00000 0.00016 0.00016 2.07676 R33 2.07562 0.00001 0.00000 -0.00049 -0.00049 2.07513 R34 2.06438 0.00022 0.00000 0.00078 0.00078 2.06516 A1 2.23690 -0.00062 0.00000 -0.00457 -0.00457 2.23233 A2 2.03733 0.00026 0.00000 0.00330 0.00330 2.04063 A3 2.00168 0.00040 0.00000 0.00152 0.00152 2.00320 A4 2.28483 -0.00181 0.00000 -0.01115 -0.01140 2.27343 A5 2.01710 0.00091 0.00000 0.00157 0.00132 2.01842 A6 1.97611 0.00111 0.00000 0.00567 0.00541 1.98152 A7 1.91624 0.00045 0.00000 -0.00040 -0.00059 1.91565 A8 1.89759 0.00043 0.00000 -0.00318 -0.00320 1.89440 A9 2.02188 -0.00180 0.00000 -0.00737 -0.00736 2.01452 A10 1.83011 0.00068 0.00000 -0.02723 -0.02732 1.80279 A11 1.91315 -0.00115 0.00000 0.02594 0.02603 1.93918 A12 1.87462 0.00168 0.00000 0.00975 0.00977 1.88439 A13 1.92803 0.00036 0.00000 0.00194 0.00194 1.92997 A14 1.95145 -0.00006 0.00000 -0.00195 -0.00195 1.94950 A15 1.94962 -0.00056 0.00000 0.00038 0.00038 1.95000 A16 1.88084 -0.00008 0.00000 -0.00028 -0.00027 1.88056 A17 1.86969 0.00009 0.00000 0.00022 0.00022 1.86991 A18 1.88076 0.00026 0.00000 -0.00031 -0.00031 1.88046 A19 1.89413 0.00047 0.00000 0.00165 0.00159 1.89572 A20 2.02163 -0.00091 0.00000 -0.01369 -0.01371 2.00792 A21 1.87434 0.00024 0.00000 0.00332 0.00336 1.87771 A22 1.88299 0.00015 0.00000 -0.00329 -0.00334 1.87965 A23 1.92460 -0.00031 0.00000 -0.00036 -0.00036 1.92423 A24 1.86550 0.00035 0.00000 0.01279 0.01282 1.87832 A25 1.94027 0.00014 0.00000 -0.00151 -0.00151 1.93876 A26 1.91714 -0.00005 0.00000 0.00084 0.00084 1.91798 A27 1.96981 0.00000 0.00000 0.00232 0.00232 1.97213 A28 1.87655 -0.00005 0.00000 -0.00127 -0.00127 1.87528 A29 1.87971 -0.00007 0.00000 -0.00062 -0.00062 1.87909 A30 1.87684 0.00002 0.00000 0.00009 0.00009 1.87693 A31 1.89196 0.00008 0.00000 0.00607 0.00607 1.89803 A32 1.97041 0.00002 0.00000 0.00139 0.00137 1.97178 A33 1.96043 -0.00019 0.00000 -0.01015 -0.01015 1.95027 A34 1.87171 -0.00001 0.00000 0.00144 0.00142 1.87313 A35 1.88018 0.00008 0.00000 0.00116 0.00118 1.88136 A36 1.88513 0.00002 0.00000 0.00059 0.00058 1.88571 A37 2.10016 0.00007 0.00000 0.00040 0.00039 2.10055 A38 2.13696 -0.00005 0.00000 -0.00073 -0.00073 2.13623 A39 2.04593 -0.00002 0.00000 0.00040 0.00039 2.04633 A40 2.12300 0.00001 0.00000 -0.00036 -0.00036 2.12264 A41 2.09147 0.00000 0.00000 -0.00029 -0.00029 2.09118 A42 2.06871 -0.00001 0.00000 0.00066 0.00065 2.06937 A43 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A44 2.09408 0.00001 0.00000 0.00008 0.00008 2.09416 A45 2.09559 0.00000 0.00000 -0.00008 -0.00008 2.09551 A46 2.08740 0.00000 0.00000 0.00032 0.00032 2.08772 A47 2.09759 0.00000 0.00000 -0.00024 -0.00024 2.09735 A48 2.09820 0.00000 0.00000 -0.00009 -0.00009 2.09811 A49 2.09531 -0.00001 0.00000 -0.00035 -0.00035 2.09496 A50 2.09548 0.00000 0.00000 0.00015 0.00015 2.09563 A51 2.09240 0.00000 0.00000 0.00020 0.00020 2.09260 A52 2.12121 0.00002 0.00000 0.00000 0.00000 2.12121 A53 2.09073 -0.00003 0.00000 -0.00057 -0.00057 2.09016 A54 2.07124 0.00001 0.00000 0.00057 0.00057 2.07181 A55 1.91945 -0.00001 0.00000 0.00136 0.00136 1.92081 A56 1.95430 0.00006 0.00000 -0.00021 -0.00021 1.95409 A57 1.96413 0.00005 0.00000 0.00041 0.00041 1.96454 A58 1.85573 0.00003 0.00000 0.00024 0.00024 1.85597 A59 1.88061 0.00001 0.00000 -0.00015 -0.00015 1.88046 A60 1.88493 -0.00015 0.00000 -0.00170 -0.00170 1.88323 D1 0.21168 -0.00181 0.00000 0.01654 0.01650 0.22818 D2 -3.04778 0.00072 0.00000 -0.02742 -0.02738 -3.07516 D3 -3.06703 -0.00145 0.00000 0.01907 0.01904 -3.04799 D4 -0.04330 0.00108 0.00000 -0.02488 -0.02484 -0.06815 D5 2.09100 0.00016 0.00000 -0.01844 -0.01844 2.07256 D6 -2.13302 0.00023 0.00000 -0.01739 -0.01739 -2.15041 D7 -0.00578 0.00011 0.00000 -0.01946 -0.01946 -0.02524 D8 -0.91582 -0.00019 0.00000 -0.02106 -0.02106 -0.93689 D9 1.14334 -0.00012 0.00000 -0.02001 -0.02001 1.12333 D10 -3.01260 -0.00024 0.00000 -0.02209 -0.02209 -3.03469 D11 -1.04720 0.00523 0.00000 0.00000 0.00000 -1.04720 D12 -3.04015 0.00394 0.00000 0.03433 0.03435 -3.00579 D13 1.13102 0.00265 0.00000 0.02909 0.02910 1.16012 D14 2.21007 0.00275 0.00000 0.04333 0.04333 2.25340 D15 0.21713 0.00146 0.00000 0.07766 0.07768 0.29481 D16 -1.89489 0.00017 0.00000 0.07242 0.07243 -1.82246 D17 1.00430 0.00061 0.00000 0.00365 0.00372 1.00802 D18 3.09884 0.00071 0.00000 0.00333 0.00339 3.10223 D19 -1.07498 0.00061 0.00000 0.00184 0.00190 -1.07308 D20 -1.04428 -0.00047 0.00000 0.01976 0.01965 -1.02463 D21 1.05026 -0.00037 0.00000 0.01943 0.01932 1.06958 D22 -3.12357 -0.00046 0.00000 0.01794 0.01783 -3.10574 D23 -3.07867 -0.00024 0.00000 -0.00113 -0.00108 -3.07975 D24 -0.98413 -0.00014 0.00000 -0.00145 -0.00140 -0.98553 D25 1.12523 -0.00024 0.00000 -0.00294 -0.00289 1.12233 D26 1.03355 0.00081 0.00000 0.02773 0.02773 1.06128 D27 -1.08656 0.00088 0.00000 0.04020 0.04018 -1.04637 D28 3.11399 0.00083 0.00000 0.03006 0.03006 -3.13914 D29 -3.06983 -0.00094 0.00000 0.04327 0.04323 -3.02659 D30 1.09325 -0.00087 0.00000 0.05573 0.05568 1.14893 D31 -0.98939 -0.00091 0.00000 0.04560 0.04556 -0.94383 D32 -1.09076 0.00016 0.00000 0.02933 0.02938 -1.06138 D33 3.07232 0.00023 0.00000 0.04179 0.04183 3.11415 D34 0.98968 0.00019 0.00000 0.03166 0.03171 1.02138 D35 -3.12395 0.00038 0.00000 0.00922 0.00924 -3.11471 D36 -1.04916 0.00038 0.00000 0.00725 0.00726 -1.04190 D37 1.04498 0.00037 0.00000 0.00948 0.00950 1.05448 D38 -0.92084 -0.00034 0.00000 -0.00878 -0.00879 -0.92963 D39 1.15395 -0.00035 0.00000 -0.01076 -0.01077 1.14318 D40 -3.03509 -0.00036 0.00000 -0.00852 -0.00853 -3.04362 D41 1.11065 -0.00001 0.00000 0.00444 0.00444 1.11509 D42 -3.09775 -0.00001 0.00000 0.00247 0.00246 -3.09529 D43 -1.00361 -0.00003 0.00000 0.00470 0.00470 -0.99891 D44 -3.05541 -0.00001 0.00000 -0.04315 -0.04312 -3.09852 D45 -0.98442 0.00005 0.00000 -0.03649 -0.03645 -1.02087 D46 1.15235 -0.00005 0.00000 -0.04239 -0.04234 1.11001 D47 1.10173 -0.00012 0.00000 -0.03346 -0.03349 1.06824 D48 -3.11048 -0.00006 0.00000 -0.02680 -0.02682 -3.13729 D49 -0.97370 -0.00016 0.00000 -0.03270 -0.03271 -1.00641 D50 -0.96794 -0.00002 0.00000 -0.03813 -0.03816 -1.00610 D51 1.10304 0.00004 0.00000 -0.03147 -0.03149 1.07156 D52 -3.04337 -0.00006 0.00000 -0.03737 -0.03738 -3.08075 D53 1.09868 -0.00042 0.00000 -0.00328 -0.00325 1.09542 D54 -2.06063 -0.00042 0.00000 0.00141 0.00144 -2.05919 D55 -3.12372 0.00012 0.00000 0.00044 0.00043 -3.12329 D56 0.00016 0.00012 0.00000 0.00513 0.00512 0.00528 D57 -1.08135 0.00033 0.00000 0.00362 0.00360 -1.07775 D58 2.04253 0.00033 0.00000 0.00831 0.00829 2.05082 D59 3.12485 0.00000 0.00000 0.00445 0.00446 3.12931 D60 -0.01628 0.00001 0.00000 0.00434 0.00435 -0.01193 D61 0.00007 0.00000 0.00000 0.00002 0.00001 0.00008 D62 -3.14106 0.00001 0.00000 -0.00009 -0.00010 -3.14115 D63 -3.12234 0.00000 0.00000 -0.00498 -0.00498 -3.12732 D64 0.01760 0.00000 0.00000 -0.00469 -0.00469 0.01291 D65 0.00205 0.00000 0.00000 -0.00043 -0.00043 0.00163 D66 -3.14118 0.00000 0.00000 -0.00014 -0.00014 -3.14132 D67 -0.00185 0.00000 0.00000 0.00041 0.00041 -0.00145 D68 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D69 3.13928 -0.00001 0.00000 0.00051 0.00051 3.13979 D70 -0.00105 -0.00001 0.00000 0.00011 0.00011 -0.00094 D71 0.00153 0.00000 0.00000 -0.00042 -0.00042 0.00111 D72 -3.14013 0.00000 0.00000 -0.00013 -0.00013 -3.14026 D73 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14134 D74 0.00020 0.00000 0.00000 0.00027 0.00027 0.00047 D75 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D76 -3.14146 0.00000 0.00000 0.00040 0.00040 -3.14106 D77 -3.14097 0.00000 0.00000 -0.00028 -0.00028 -3.14125 D78 0.00020 0.00000 0.00000 0.00011 0.00011 0.00031 D79 -0.00239 0.00000 0.00000 0.00042 0.00042 -0.00197 D80 3.14083 0.00000 0.00000 0.00013 0.00013 3.14096 D81 3.13962 0.00000 0.00000 0.00003 0.00003 3.13965 D82 -0.00035 0.00000 0.00000 -0.00025 -0.00025 -0.00060 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.211794 0.001800 NO RMS Displacement 0.053871 0.001200 NO Predicted change in Energy=-2.054749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095234 0.424906 -0.049151 2 6 0 0.957377 -0.275840 0.702932 3 6 0 1.935267 0.190362 1.766192 4 1 0 2.654401 0.898971 1.325703 5 6 0 2.827866 -1.014406 2.179568 6 1 0 3.354354 -1.421651 1.307112 7 1 0 3.581413 -0.724913 2.918873 8 1 0 2.234531 -1.830789 2.609118 9 14 0 1.137217 0.914611 3.363624 10 6 0 0.074863 -0.429405 4.171679 11 1 0 -0.421821 -0.050818 5.073009 12 1 0 -0.708394 -0.754015 3.476504 13 1 0 0.651106 -1.316328 4.457320 14 6 0 0.037733 2.432222 3.093200 15 1 0 -0.324391 2.783385 4.067371 16 1 0 0.568925 3.266658 2.622569 17 1 0 -0.835540 2.195652 2.477187 18 6 0 2.546458 1.426187 4.527382 19 6 0 3.455490 2.431953 4.145235 20 6 0 4.492145 2.838673 4.985713 21 6 0 4.645618 2.245602 6.240831 22 6 0 3.758923 1.247091 6.644656 23 6 0 2.725076 0.844870 5.795536 24 1 0 2.046644 0.064206 6.131901 25 1 0 3.871285 0.780723 7.620457 26 1 0 5.451352 2.560635 6.899093 27 1 0 5.179211 3.617396 4.663528 28 1 0 3.355704 2.910771 3.172139 29 6 0 0.037569 1.914728 -0.242512 30 1 0 0.193707 2.163623 -1.301481 31 1 0 -0.943143 2.326595 0.030285 32 1 0 0.797247 2.442728 0.339208 33 1 0 -0.576698 -0.145743 -0.691527 34 1 0 0.857853 -1.361996 0.648208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341628 0.000000 3 C 2.595420 1.517938 0.000000 4 H 2.943518 2.155902 1.101504 0.000000 5 C 3.808686 2.494927 1.555338 2.102424 0.000000 6 H 3.983854 2.724594 2.196166 2.423956 1.097368 7 H 4.720667 3.463759 2.208211 2.456530 1.094628 8 H 4.090373 2.771738 2.210234 3.045494 1.096833 9 Si 3.601746 2.920411 1.926969 2.540711 2.825135 10 C 4.306468 3.582544 3.103479 4.064256 3.448153 11 H 5.170124 4.588071 4.068054 4.940398 4.456564 12 H 3.803409 3.270497 3.287242 4.320498 3.775577 13 H 4.863041 3.907921 3.340861 4.327559 3.165059 14 C 3.729208 3.727295 3.222968 3.510250 4.527561 15 H 4.762800 4.724536 4.138267 4.465531 5.284292 16 H 3.929125 4.047863 3.473308 3.411307 4.860717 17 H 3.222462 3.531403 3.493433 3.897048 4.879917 18 C 5.287317 4.477555 3.086258 3.246592 3.398223 19 C 5.736936 5.042040 3.604949 3.307800 4.016859 20 C 7.106965 6.366866 4.890449 4.531602 5.048811 21 C 7.974008 7.115414 5.620712 5.471457 5.515953 22 C 7.675002 6.743298 5.314302 5.443566 5.090997 23 C 6.422834 5.505939 4.157858 4.470718 4.067271 24 H 6.491804 5.547598 4.368951 4.915867 4.170690 25 H 8.556171 7.580194 6.194280 6.412388 5.823614 26 H 9.029255 8.162954 6.657907 6.453429 6.475918 27 H 7.632048 6.976209 5.537354 4.990549 5.757818 28 H 5.214106 4.690783 3.375642 2.819307 4.082992 29 C 1.503424 2.557049 3.257236 3.215411 4.715088 30 H 2.145032 3.248361 4.041957 3.815293 5.399664 31 H 2.168169 3.291975 3.982727 4.081488 5.477428 32 H 2.171463 2.747463 2.899057 2.608713 4.411589 33 H 1.090770 2.077216 3.530342 3.949765 4.537490 34 H 2.064199 1.092078 2.195569 2.966236 2.519292 6 7 8 9 10 6 H 0.000000 7 H 1.770528 0.000000 8 H 1.765394 1.770028 0.000000 9 Si 3.821394 2.976565 3.051327 0.000000 10 C 4.466022 3.735337 3.011584 1.894183 0.000000 11 H 5.506419 4.595714 4.036739 2.506920 1.096548 12 H 4.653807 4.325996 3.251555 2.490650 1.096417 13 H 4.152403 3.362037 2.487520 2.531711 1.095572 14 C 5.389102 4.749270 4.820116 1.893446 3.058334 15 H 6.231735 5.374246 5.474047 2.474647 3.239183 16 H 5.609749 5.009543 5.362685 2.530661 4.037910 17 H 5.657664 5.313592 5.065073 2.513684 3.254391 18 C 4.374130 2.878484 3.792747 1.897895 3.111034 19 C 4.787007 3.389046 4.692693 2.878825 4.429076 20 C 5.742563 4.219053 5.705164 4.193892 5.554761 21 C 6.281535 4.581692 5.968219 4.728502 5.685847 22 C 5.981240 4.219215 5.299310 4.212963 4.743264 23 C 5.067450 3.387141 4.189635 2.905228 3.359214 24 H 5.215023 3.647160 4.004536 3.035392 2.823836 25 H 6.706414 4.945287 5.883237 5.060996 5.269848 26 H 7.178179 5.489413 6.930832 5.815556 6.729470 27 H 6.323577 4.944940 6.524911 5.033141 6.532449 28 H 4.716801 3.651478 4.904734 2.990486 4.787460 29 C 4.953163 5.433313 5.194934 3.900471 4.998143 30 H 5.445057 6.134459 5.950889 4.920716 6.057508 31 H 5.843639 6.174727 5.833681 4.175254 5.077698 32 H 4.733821 4.943704 5.047894 3.405557 4.843431 33 H 4.590824 5.537175 4.651521 4.528367 4.914851 34 H 2.582679 3.602717 2.441347 3.554499 3.727954 11 12 13 14 15 11 H 0.000000 12 H 1.767891 0.000000 13 H 1.769678 1.768172 0.000000 14 C 3.208788 3.294805 4.035923 0.000000 15 H 3.008905 3.606908 4.232175 1.097023 0.000000 16 H 4.241683 4.304249 4.937289 1.095418 1.766074 17 H 3.457756 3.116943 4.297097 1.094551 1.770703 18 C 3.360049 4.056068 3.334465 3.059851 3.208640 19 C 4.696643 5.285407 4.691650 3.576009 3.796981 20 C 5.701214 6.498517 5.683029 4.856809 4.903614 21 C 5.684742 6.730873 5.641311 5.583458 5.451066 22 C 4.651157 5.830826 4.584112 5.278696 5.067154 23 C 3.350710 4.441064 3.280694 4.128452 4.005451 24 H 2.688457 3.912909 2.580237 4.344759 4.156685 25 H 5.060801 6.364057 4.977209 6.157891 5.851390 26 H 6.681948 7.787393 6.635922 6.618805 6.436418 27 H 6.707833 7.428469 6.699843 5.505030 5.598268 28 H 5.162751 5.480893 5.180242 3.353232 3.789560 29 C 5.685874 4.637859 5.736250 3.375614 4.411425 30 H 6.776189 5.670586 6.744113 4.405643 5.429282 31 H 5.599369 4.628358 5.950727 3.217875 4.109693 32 H 5.487510 4.725331 5.577698 2.856824 3.908110 33 H 5.767397 4.214240 5.421106 4.620345 5.593797 34 H 4.789114 3.289685 3.814992 4.587665 5.502051 16 17 18 19 20 16 H 0.000000 17 H 1.772205 0.000000 18 C 3.305493 4.029055 0.000000 19 C 3.368605 4.609898 1.408524 0.000000 20 C 4.599922 5.923715 2.447628 1.395162 0.000000 21 C 5.545611 6.649105 2.830869 2.417158 1.396642 22 C 5.516513 6.275082 2.446425 2.782638 2.413056 23 C 4.536712 5.051141 1.406430 2.403296 2.784528 24 H 4.975417 5.119276 2.163166 3.396751 3.871937 25 H 6.485703 7.114031 3.426208 3.869963 3.400368 26 H 6.528800 7.694899 3.917958 3.403492 2.158335 27 H 5.054035 6.555812 3.428020 2.155253 1.087323 28 H 2.862660 4.308234 2.166922 1.089100 2.141435 29 C 3.212280 2.870192 5.411570 5.585877 6.930458 30 H 4.093365 3.916466 6.328894 6.354364 7.645984 31 H 3.144838 2.452765 5.762980 6.024275 7.372981 32 H 2.438181 2.701481 4.651226 4.642436 5.949710 33 H 4.892869 3.948402 6.281885 6.804214 8.175020 34 H 5.040438 4.343915 5.066887 5.776761 7.047527 21 22 23 24 25 21 C 0.000000 22 C 1.395108 0.000000 23 C 2.418434 1.397007 0.000000 24 H 3.394852 2.143370 1.087588 0.000000 25 H 2.156115 1.087342 2.155980 2.461403 0.000000 26 H 1.087089 2.157418 3.405036 4.291011 2.486979 27 H 2.157411 3.400063 3.871837 4.959260 4.301257 28 H 3.394583 3.871535 3.398212 4.310077 4.958877 29 C 7.960988 7.856672 6.695170 6.934981 8.820976 30 H 8.758579 8.757391 7.649482 7.943306 9.748742 31 H 8.355339 8.186859 6.992099 7.161491 9.120260 32 H 7.048260 7.068221 6.003431 6.385426 8.076420 33 H 9.002705 8.634650 7.346087 7.313356 9.472696 34 H 7.657634 7.154085 5.903538 5.789488 7.892038 26 27 28 29 30 26 H 0.000000 27 H 2.487681 0.000000 28 H 4.290049 2.459418 0.000000 29 C 8.984919 7.307858 4.864356 0.000000 30 H 9.749352 7.908858 5.528990 1.098974 0.000000 31 H 9.387485 7.785649 5.356547 1.098112 1.758575 32 H 8.044047 6.267471 3.845811 1.092837 1.770316 33 H 10.063766 8.715981 6.303489 2.196470 2.509729 34 H 8.692573 7.719538 5.555720 3.493303 4.083181 31 32 33 34 31 H 0.000000 32 H 1.771406 0.000000 33 H 2.601490 3.106497 0.000000 34 H 4.151038 3.817733 2.309133 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0942462 0.3399374 0.3304812 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8152273202 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.003124 -0.002322 0.004190 Rot= 0.999999 -0.000226 -0.000367 -0.001071 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) = -796.934416229 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 0.006486376 0.001085618 -0.006487913 2 6 -0.011460483 0.000015964 0.010674782 3 6 0.010611224 -0.007918891 -0.006241369 4 1 -0.005570917 0.006953088 0.002040389 5 6 0.000017938 -0.000121434 0.000037964 6 1 -0.000012830 0.000022084 -0.000021776 7 1 -0.000028261 -0.000034709 -0.000029336 8 1 -0.000009088 0.000001048 -0.000002483 9 14 -0.000044780 -0.000030564 0.000054677 10 6 0.000037665 -0.000047573 0.000047412 11 1 0.000002398 -0.000005624 -0.000016510 12 1 0.000018450 0.000024787 -0.000032801 13 1 0.000045111 0.000029228 -0.000014335 14 6 0.000029369 0.000016609 -0.000044338 15 1 -0.000026725 -0.000031630 -0.000000193 16 1 0.000005654 0.000020672 -0.000006261 17 1 -0.000012862 0.000061266 -0.000087014 18 6 0.000012984 0.000025573 -0.000002472 19 6 -0.000016910 -0.000020615 0.000009163 20 6 0.000004034 -0.000009243 -0.000015152 21 6 0.000011994 0.000027454 0.000007728 22 6 -0.000013491 0.000017553 -0.000020791 23 6 -0.000002460 -0.000016100 -0.000021105 24 1 0.000006991 -0.000020355 0.000007122 25 1 0.000014168 -0.000011725 -0.000011518 26 1 0.000008052 -0.000007662 -0.000006236 27 1 -0.000004073 0.000004687 0.000005166 28 1 -0.000005949 0.000007441 0.000021249 29 6 0.000000299 0.000076835 0.000012166 30 1 -0.000004464 -0.000005974 0.000030897 31 1 -0.000067199 -0.000034540 0.000081027 32 1 -0.000007513 -0.000052968 0.000037711 33 1 -0.000012900 -0.000012328 0.000012632 34 1 -0.000011802 -0.000007972 -0.000018479 ------------------------------------------------------------------- Cartesian Forces: Max 0.011460483 RMS 0.002482349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006889401 RMS 0.000831314 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= -1.91D-04 DEPred=-2.05D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 4.0361D-01 6.6716D-01 Trust test= 9.31D-01 RLast= 2.22D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00088 0.00144 0.00235 0.00296 Eigenvalues --- 0.00359 0.01202 0.01220 0.01811 0.02018 Eigenvalues --- 0.02059 0.02142 0.02176 0.02292 0.02396 Eigenvalues --- 0.02404 0.02473 0.02524 0.02873 0.02999 Eigenvalues --- 0.03303 0.03591 0.03906 0.04412 0.04646 Eigenvalues --- 0.04906 0.05214 0.05335 0.05450 0.05498 Eigenvalues --- 0.06679 0.06895 0.08169 0.08920 0.11255 Eigenvalues --- 0.11878 0.12522 0.12701 0.13131 0.13339 Eigenvalues --- 0.13460 0.13808 0.14233 0.14301 0.14560 Eigenvalues --- 0.15022 0.15495 0.15711 0.15935 0.16010 Eigenvalues --- 0.16045 0.16138 0.16369 0.16847 0.16869 Eigenvalues --- 0.17116 0.18637 0.19625 0.19877 0.20030 Eigenvalues --- 0.21067 0.21772 0.21969 0.23322 0.27191 Eigenvalues --- 0.30574 0.32506 0.33372 0.33511 0.33817 Eigenvalues --- 0.33903 0.33946 0.34055 0.34115 0.34199 Eigenvalues --- 0.34259 0.34334 0.34520 0.34644 0.34746 Eigenvalues --- 0.34824 0.35030 0.35114 0.35132 0.35160 Eigenvalues --- 0.35199 0.35249 0.35305 0.37760 0.41520 Eigenvalues --- 0.41780 0.45539 0.45796 0.46719 0.60001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.74004856D-06 EMin= 6.56068276D-04 Quartic linear search produced a step of -0.02721. Iteration 1 RMS(Cart)= 0.01402630 RMS(Int)= 0.00003485 Iteration 2 RMS(Cart)= 0.00006148 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 -0.00004 0.00000 -0.00003 -0.00003 2.53528 R2 2.84106 -0.00005 -0.00001 -0.00011 -0.00012 2.84094 R3 2.06126 0.00001 0.00000 -0.00002 -0.00001 2.06124 R4 2.86849 -0.00010 0.00010 -0.00014 -0.00004 2.86845 R5 2.06373 0.00001 0.00000 0.00001 0.00001 2.06374 R6 2.08154 0.00002 0.00002 0.00001 0.00003 2.08157 R7 2.93916 0.00009 0.00007 -0.00016 -0.00009 2.93908 R8 3.64144 -0.00009 0.00005 0.00031 0.00036 3.64180 R9 2.07372 0.00000 0.00000 -0.00002 -0.00001 2.07371 R10 2.06855 -0.00005 -0.00002 -0.00017 -0.00019 2.06836 R11 2.07271 0.00001 0.00000 0.00009 0.00009 2.07281 R12 3.57949 -0.00007 -0.00003 -0.00039 -0.00042 3.57906 R13 3.57809 0.00008 0.00005 0.00032 0.00037 3.57847 R14 3.58650 -0.00001 0.00002 0.00009 0.00011 3.58661 R15 2.07218 -0.00001 0.00000 -0.00012 -0.00012 2.07205 R16 2.07193 0.00000 0.00000 -0.00006 -0.00006 2.07186 R17 2.07033 -0.00001 0.00000 0.00003 0.00003 2.07036 R18 2.07307 -0.00001 0.00001 0.00001 0.00001 2.07309 R19 2.07004 0.00003 0.00002 0.00028 0.00029 2.07033 R20 2.06840 0.00005 -0.00002 -0.00019 -0.00020 2.06820 R21 2.66173 -0.00002 0.00000 -0.00009 -0.00008 2.66164 R22 2.65777 -0.00001 0.00000 0.00005 0.00005 2.65782 R23 2.63647 -0.00001 0.00000 0.00005 0.00005 2.63653 R24 2.05810 -0.00002 0.00000 -0.00003 -0.00003 2.05807 R25 2.63927 -0.00001 0.00000 -0.00009 -0.00010 2.63917 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63637 0.00001 0.00000 0.00006 0.00006 2.63643 R28 2.05430 0.00000 0.00000 0.00000 -0.00001 2.05430 R29 2.63996 0.00000 0.00000 -0.00005 -0.00005 2.63991 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05524 0.00001 0.00000 0.00004 0.00004 2.05528 R32 2.07676 -0.00003 0.00000 -0.00013 -0.00013 2.07663 R33 2.07513 0.00006 0.00001 0.00019 0.00021 2.07534 R34 2.06516 -0.00001 -0.00002 -0.00011 -0.00013 2.06503 A1 2.23233 -0.00012 0.00012 0.00000 0.00013 2.23246 A2 2.04063 0.00005 -0.00009 -0.00002 -0.00011 2.04052 A3 2.00320 0.00009 -0.00004 0.00043 0.00039 2.00359 A4 2.27343 -0.00005 0.00031 0.00026 0.00058 2.27401 A5 2.01842 0.00046 -0.00004 -0.00046 -0.00049 2.01793 A6 1.98152 0.00001 -0.00015 0.00029 0.00014 1.98166 A7 1.91565 0.00019 0.00002 -0.00015 -0.00013 1.91552 A8 1.89440 0.00087 0.00009 -0.00100 -0.00091 1.89349 A9 2.01452 -0.00086 0.00020 -0.00048 -0.00028 2.01424 A10 1.80279 0.00244 0.00074 0.00088 0.00163 1.80442 A11 1.93918 -0.00219 -0.00071 -0.00048 -0.00119 1.93799 A12 1.88439 0.00001 -0.00027 0.00139 0.00113 1.88552 A13 1.92997 -0.00004 -0.00005 -0.00004 -0.00010 1.92987 A14 1.94950 0.00005 0.00005 0.00036 0.00042 1.94992 A15 1.95000 -0.00002 -0.00001 -0.00053 -0.00054 1.94946 A16 1.88056 0.00000 0.00001 0.00024 0.00025 1.88081 A17 1.86991 0.00002 -0.00001 0.00010 0.00009 1.87001 A18 1.88046 -0.00001 0.00001 -0.00012 -0.00011 1.88034 A19 1.89572 -0.00003 -0.00004 -0.00032 -0.00036 1.89536 A20 2.00792 -0.00015 0.00037 -0.00148 -0.00110 2.00682 A21 1.87771 0.00010 -0.00009 0.00054 0.00044 1.87815 A22 1.87965 0.00014 0.00009 0.00308 0.00317 1.88281 A23 1.92423 -0.00005 0.00001 0.00007 0.00009 1.92432 A24 1.87832 -0.00001 -0.00035 -0.00190 -0.00225 1.87608 A25 1.93876 0.00002 0.00004 0.00063 0.00067 1.93943 A26 1.91798 -0.00006 -0.00002 -0.00010 -0.00013 1.91785 A27 1.97213 -0.00006 -0.00006 -0.00132 -0.00139 1.97075 A28 1.87528 0.00002 0.00003 0.00057 0.00061 1.87589 A29 1.87909 0.00003 0.00002 0.00030 0.00031 1.87940 A30 1.87693 0.00006 0.00000 0.00000 0.00000 1.87693 A31 1.89803 -0.00001 -0.00017 0.00008 -0.00008 1.89794 A32 1.97178 -0.00002 -0.00004 -0.00155 -0.00159 1.97020 A33 1.95027 0.00008 0.00028 0.00223 0.00251 1.95278 A34 1.87313 0.00001 -0.00004 -0.00020 -0.00024 1.87289 A35 1.88136 -0.00001 -0.00003 -0.00001 -0.00004 1.88132 A36 1.88571 -0.00006 -0.00002 -0.00058 -0.00060 1.88511 A37 2.10055 -0.00001 -0.00001 -0.00042 -0.00043 2.10012 A38 2.13623 0.00001 0.00002 0.00050 0.00052 2.13675 A39 2.04633 0.00000 -0.00001 -0.00007 -0.00008 2.04625 A40 2.12264 0.00002 0.00001 0.00010 0.00011 2.12275 A41 2.09118 0.00000 0.00001 -0.00001 0.00000 2.09118 A42 2.06937 -0.00001 -0.00002 -0.00009 -0.00011 2.06925 A43 2.09351 -0.00001 0.00000 -0.00001 -0.00001 2.09350 A44 2.09416 0.00001 0.00000 -0.00001 -0.00001 2.09414 A45 2.09551 0.00000 0.00000 0.00002 0.00002 2.09554 A46 2.08772 -0.00002 -0.00001 -0.00009 -0.00010 2.08762 A47 2.09735 0.00001 0.00001 0.00009 0.00009 2.09744 A48 2.09811 0.00001 0.00000 0.00000 0.00001 2.09812 A49 2.09496 0.00002 0.00001 0.00011 0.00012 2.09507 A50 2.09563 -0.00001 0.00000 -0.00007 -0.00007 2.09556 A51 2.09260 -0.00001 -0.00001 -0.00004 -0.00005 2.09256 A52 2.12121 -0.00002 0.00000 -0.00004 -0.00004 2.12117 A53 2.09016 0.00002 0.00002 0.00015 0.00017 2.09033 A54 2.07181 0.00000 -0.00002 -0.00011 -0.00013 2.07168 A55 1.92081 0.00004 -0.00004 0.00061 0.00057 1.92138 A56 1.95409 -0.00009 0.00001 -0.00074 -0.00073 1.95336 A57 1.96454 -0.00008 -0.00001 -0.00057 -0.00058 1.96396 A58 1.85597 0.00006 -0.00001 0.00033 0.00032 1.85629 A59 1.88046 0.00004 0.00000 0.00038 0.00039 1.88085 A60 1.88323 0.00005 0.00005 0.00007 0.00012 1.88335 D1 0.22818 -0.00188 -0.00045 -0.00475 -0.00520 0.22298 D2 -3.07516 0.00160 0.00074 -0.00398 -0.00323 -3.07840 D3 -3.04799 -0.00179 -0.00052 -0.00077 -0.00128 -3.04928 D4 -0.06815 0.00169 0.00068 0.00000 0.00068 -0.06747 D5 2.07256 0.00004 0.00050 0.00604 0.00654 2.07910 D6 -2.15041 0.00008 0.00047 0.00638 0.00685 -2.14356 D7 -0.02524 0.00002 0.00053 0.00551 0.00604 -0.01920 D8 -0.93689 -0.00004 0.00057 0.00215 0.00273 -0.93416 D9 1.12333 0.00000 0.00054 0.00249 0.00304 1.12636 D10 -3.03469 -0.00007 0.00060 0.00162 0.00222 -3.03246 D11 -1.04720 0.00689 0.00000 0.00000 0.00000 -1.04720 D12 -3.00579 0.00347 -0.00093 -0.00044 -0.00137 -3.00717 D13 1.16012 0.00338 -0.00079 -0.00117 -0.00196 1.15816 D14 2.25340 0.00343 -0.00118 -0.00070 -0.00188 2.25152 D15 0.29481 0.00001 -0.00211 -0.00114 -0.00325 0.29156 D16 -1.82246 -0.00008 -0.00197 -0.00187 -0.00384 -1.82630 D17 1.00802 0.00076 -0.00010 -0.00165 -0.00175 1.00627 D18 3.10223 0.00077 -0.00009 -0.00113 -0.00122 3.10101 D19 -1.07308 0.00077 -0.00005 -0.00140 -0.00145 -1.07454 D20 -1.02463 -0.00104 -0.00053 -0.00148 -0.00201 -1.02664 D21 1.06958 -0.00103 -0.00053 -0.00096 -0.00148 1.06810 D22 -3.10574 -0.00102 -0.00049 -0.00123 -0.00171 -3.10745 D23 -3.07975 0.00026 0.00003 -0.00198 -0.00195 -3.08170 D24 -0.98553 0.00027 0.00004 -0.00146 -0.00142 -0.98696 D25 1.12233 0.00027 0.00008 -0.00173 -0.00166 1.12068 D26 1.06128 0.00099 -0.00075 -0.00792 -0.00868 1.05261 D27 -1.04637 0.00093 -0.00109 -0.01067 -0.01176 -1.05813 D28 -3.13914 0.00096 -0.00082 -0.00771 -0.00852 3.13553 D29 -3.02659 -0.00135 -0.00118 -0.00894 -0.01011 -3.03671 D30 1.14893 -0.00140 -0.00152 -0.01168 -0.01320 1.13574 D31 -0.94383 -0.00137 -0.00124 -0.00872 -0.00996 -0.95379 D32 -1.06138 0.00043 -0.00080 -0.00736 -0.00816 -1.06955 D33 3.11415 0.00037 -0.00114 -0.01011 -0.01125 3.10290 D34 1.02138 0.00041 -0.00086 -0.00715 -0.00801 1.01337 D35 -3.11471 0.00007 -0.00025 -0.00208 -0.00233 -3.11704 D36 -1.04190 0.00007 -0.00020 -0.00104 -0.00124 -1.04314 D37 1.05448 0.00006 -0.00026 -0.00199 -0.00225 1.05223 D38 -0.92963 -0.00005 0.00024 -0.00213 -0.00190 -0.93152 D39 1.14318 -0.00005 0.00029 -0.00110 -0.00080 1.14238 D40 -3.04362 -0.00006 0.00023 -0.00204 -0.00181 -3.04543 D41 1.11509 0.00000 -0.00012 -0.00259 -0.00271 1.11238 D42 -3.09529 0.00000 -0.00007 -0.00155 -0.00161 -3.09690 D43 -0.99891 -0.00001 -0.00013 -0.00249 -0.00262 -1.00153 D44 -3.09852 -0.00004 0.00117 -0.00395 -0.00277 -3.10130 D45 -1.02087 -0.00004 0.00099 -0.00511 -0.00412 -1.02499 D46 1.11001 -0.00007 0.00115 -0.00534 -0.00419 1.10582 D47 1.06824 0.00000 0.00091 -0.00484 -0.00393 1.06431 D48 -3.13729 0.00000 0.00073 -0.00601 -0.00528 3.14061 D49 -1.00641 -0.00003 0.00089 -0.00624 -0.00535 -1.01176 D50 -1.00610 -0.00001 0.00104 -0.00556 -0.00452 -1.01062 D51 1.07156 -0.00001 0.00086 -0.00673 -0.00587 1.06568 D52 -3.08075 -0.00004 0.00102 -0.00696 -0.00594 -3.08669 D53 1.09542 -0.00002 0.00009 0.01422 0.01431 1.10974 D54 -2.05919 -0.00002 -0.00004 0.01498 0.01494 -2.04425 D55 -3.12329 -0.00003 -0.00001 0.01420 0.01419 -3.10910 D56 0.00528 -0.00003 -0.00014 0.01496 0.01482 0.02010 D57 -1.07775 0.00011 -0.00010 0.01683 0.01673 -1.06102 D58 2.05082 0.00011 -0.00023 0.01759 0.01736 2.06818 D59 3.12931 0.00000 -0.00012 0.00053 0.00041 3.12971 D60 -0.01193 0.00001 -0.00012 0.00088 0.00076 -0.01117 D61 0.00008 0.00000 0.00000 -0.00019 -0.00019 -0.00011 D62 -3.14115 0.00001 0.00000 0.00015 0.00016 -3.14099 D63 -3.12732 0.00000 0.00014 -0.00051 -0.00037 -3.12769 D64 0.01291 0.00001 0.00013 -0.00062 -0.00050 0.01242 D65 0.00163 0.00000 0.00001 0.00023 0.00024 0.00187 D66 -3.14132 0.00001 0.00000 0.00011 0.00011 -3.14121 D67 -0.00145 0.00000 -0.00001 -0.00001 -0.00002 -0.00147 D68 3.14100 0.00000 0.00000 0.00026 0.00026 3.14126 D69 3.13979 -0.00001 -0.00001 -0.00036 -0.00037 3.13942 D70 -0.00094 0.00000 0.00000 -0.00008 -0.00009 -0.00103 D71 0.00111 0.00000 0.00001 0.00019 0.00020 0.00132 D72 -3.14026 0.00000 0.00000 0.00004 0.00004 -3.14022 D73 -3.14134 0.00000 0.00000 -0.00008 -0.00008 -3.14142 D74 0.00047 -0.00001 -0.00001 -0.00023 -0.00024 0.00023 D75 0.00056 0.00000 0.00000 -0.00016 -0.00016 0.00040 D76 -3.14106 -0.00001 -0.00001 -0.00023 -0.00024 -3.14130 D77 -3.14125 0.00001 0.00001 -0.00001 0.00000 -3.14125 D78 0.00031 0.00000 0.00000 -0.00007 -0.00008 0.00024 D79 -0.00197 0.00000 -0.00001 -0.00005 -0.00007 -0.00204 D80 3.14096 0.00000 0.00000 0.00006 0.00006 3.14102 D81 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D82 -0.00060 0.00000 0.00001 0.00013 0.00014 -0.00047 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.045086 0.001800 NO RMS Displacement 0.014027 0.001200 NO Predicted change in Energy=-4.548710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092676 0.412429 -0.047476 2 6 0 0.959165 -0.281973 0.705467 3 6 0 1.937086 0.191271 1.765553 4 1 0 2.652552 0.901407 1.321524 5 6 0 2.833164 -1.009992 2.181424 6 1 0 3.357806 -1.419895 1.309111 7 1 0 3.588078 -0.716487 2.917597 8 1 0 2.242096 -1.825492 2.615877 9 14 0 1.138475 0.920199 3.360804 10 6 0 0.068535 -0.418804 4.166646 11 1 0 -0.427151 -0.039133 5.067990 12 1 0 -0.715111 -0.739319 3.470064 13 1 0 0.641157 -1.308354 4.451449 14 6 0 0.050910 2.445734 3.085425 15 1 0 -0.315006 2.797980 4.057796 16 1 0 0.592592 3.276802 2.620466 17 1 0 -0.819968 2.218860 2.462603 18 6 0 2.546750 1.426768 4.528014 19 6 0 3.450352 2.440507 4.154310 20 6 0 4.486639 2.843865 4.996906 21 6 0 4.645196 2.239240 6.245807 22 6 0 3.764021 1.232440 6.641157 23 6 0 2.730571 0.833651 5.789975 24 1 0 2.056597 0.046393 6.119939 25 1 0 3.880478 0.756864 7.612021 26 1 0 5.450582 2.551555 6.905783 27 1 0 5.169261 3.629146 4.681261 28 1 0 3.346405 2.928688 3.186335 29 6 0 0.024192 1.901699 -0.241071 30 1 0 0.172783 2.151764 -1.300779 31 1 0 -0.957924 2.306593 0.037495 32 1 0 0.783436 2.434350 0.336829 33 1 0 -0.576961 -0.163387 -0.687622 34 1 0 0.865151 -1.368726 0.652780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341611 0.000000 3 C 2.595733 1.517916 0.000000 4 H 2.943845 2.155800 1.101520 0.000000 5 C 3.808090 2.494059 1.555293 2.103686 0.000000 6 H 3.982313 2.722633 2.196051 2.426105 1.097360 7 H 4.720587 3.463164 2.208394 2.457690 1.094528 8 H 4.089223 2.770925 2.209845 3.046277 1.096882 9 Si 3.601096 2.920305 1.927159 2.539970 2.826401 10 C 4.295388 3.576550 3.103051 4.063844 3.454531 11 H 5.161600 4.583934 4.068021 4.940161 4.461444 12 H 3.788421 3.264255 3.287173 4.318490 3.784720 13 H 4.847912 3.897046 3.338016 4.327261 3.169689 14 C 3.735123 3.732226 3.222162 3.502118 4.527714 15 H 4.765534 4.727339 4.137781 4.459885 5.285110 16 H 3.946195 4.057890 3.472613 3.401938 4.856904 17 H 3.224377 3.536525 3.492613 3.885376 4.883638 18 C 5.290224 4.477956 3.086963 3.250966 3.395043 19 C 5.748225 5.050982 3.613197 3.321143 4.022331 20 C 7.117905 6.374196 4.896745 4.543726 5.051052 21 C 7.979228 7.116087 5.621451 5.478046 5.510007 22 C 7.673917 6.737438 5.309731 5.444579 5.077816 23 C 6.419638 5.498610 4.151897 4.469646 4.053540 24 H 6.482898 5.534318 4.358435 4.910295 4.151012 25 H 8.551840 7.570584 6.186910 6.410854 5.806034 26 H 9.034977 8.163677 6.658645 6.460333 6.469549 27 H 7.647217 6.987753 5.546827 5.006218 5.764385 28 H 5.232193 4.707649 3.390907 2.840567 4.097128 29 C 1.503360 2.557055 3.257494 3.217230 4.715586 30 H 2.145336 3.250614 4.044587 3.819570 5.403708 31 H 2.167680 3.289695 3.980183 4.081521 5.474351 32 H 2.170945 2.746850 2.898890 2.610198 4.412189 33 H 1.090764 2.077124 3.530479 3.949710 4.536201 34 H 2.063878 1.092084 2.195655 2.965726 2.517641 6 7 8 9 10 6 H 0.000000 7 H 1.770602 0.000000 8 H 1.765489 1.769913 0.000000 9 Si 3.822423 2.979217 3.051510 0.000000 10 C 4.470682 3.746455 3.017951 1.893959 0.000000 11 H 5.510134 4.604896 4.040893 2.507187 1.096483 12 H 4.660639 4.338569 3.264120 2.490324 1.096383 13 H 4.155347 3.374516 2.489933 2.530470 1.095586 14 C 5.388315 4.747564 4.823395 1.893644 3.061850 15 H 6.231797 5.374533 5.476714 2.474766 3.241396 16 H 5.605803 5.000758 5.362302 2.529756 4.040149 17 H 5.659053 5.315464 5.075087 2.515707 3.263506 18 C 4.372945 2.875996 3.785007 1.897955 3.110993 19 C 4.796502 3.393382 4.693123 2.878500 4.428600 20 C 5.749238 4.219840 5.701768 4.193748 5.554636 21 C 6.278344 4.575019 5.955949 4.728657 5.686293 22 C 5.969138 4.206445 5.279212 4.213277 4.744094 23 C 5.054704 3.374730 4.169478 2.905707 3.360101 24 H 5.194921 3.630760 3.977036 3.036332 2.825624 25 H 6.688658 4.928883 5.857842 5.061433 5.271026 26 H 7.174598 5.482212 6.917819 5.815709 6.729958 27 H 6.336054 4.949260 6.525885 5.032816 6.532085 28 H 4.736484 3.663049 4.913975 2.989886 4.786558 29 C 4.954699 5.434461 5.193573 3.895956 4.981433 30 H 5.450931 6.138876 5.953218 4.917282 6.042468 31 H 5.842025 6.172531 5.827719 4.166696 5.052850 32 H 4.735813 4.945115 5.046583 3.400460 4.828982 33 H 4.587826 5.536341 4.650030 4.528425 4.903654 34 H 2.578123 3.601270 2.440975 3.556301 3.726152 11 12 13 14 15 11 H 0.000000 12 H 1.768204 0.000000 13 H 1.769838 1.768156 0.000000 14 C 3.214602 3.298378 4.038265 0.000000 15 H 3.013682 3.608046 4.234523 1.097031 0.000000 16 H 4.245665 4.308262 4.937460 1.095573 1.766047 17 H 3.469996 3.126786 4.304838 1.094445 1.770595 18 C 3.359245 4.055974 3.334373 3.057543 3.207955 19 C 4.692383 5.284937 4.694020 3.563529 3.783519 20 C 5.697549 6.498357 5.685611 4.846437 4.892834 21 C 5.683919 6.731229 5.642470 5.580153 5.450062 22 C 4.653781 5.831490 4.582874 5.282282 5.075739 23 C 3.354732 4.441728 3.278032 4.134487 4.016786 24 H 2.698688 3.914274 2.573455 4.357509 4.177100 25 H 5.065706 6.365045 4.974691 6.165058 5.865216 26 H 6.681085 7.787797 6.637260 6.615345 6.435352 27 H 6.702661 7.428076 6.703391 5.490416 5.581821 28 H 5.156385 5.480026 5.183763 3.332223 3.765960 29 C 5.670685 4.614549 5.718813 3.370796 4.404388 30 H 6.761742 5.648686 6.729034 4.397733 5.419396 31 H 5.575843 4.595549 5.925191 3.213563 4.100930 32 H 5.474260 4.704783 5.564007 2.844557 3.896716 33 H 5.758902 4.199660 5.404147 4.630078 5.599760 34 H 4.788730 3.290968 3.805746 4.596831 5.508933 16 17 18 19 20 16 H 0.000000 17 H 1.771860 0.000000 18 C 3.298500 4.028415 0.000000 19 C 3.349457 4.598547 1.408481 0.000000 20 C 4.582413 5.913831 2.447691 1.395190 0.000000 21 C 5.535633 6.646884 2.830971 2.417130 1.396590 22 C 5.513922 6.280628 2.446402 2.782486 2.412972 23 C 4.537150 5.059302 1.406458 2.403221 2.784545 24 H 4.982486 5.135206 2.163310 3.396768 3.871971 25 H 6.486594 7.123772 3.426178 3.869810 3.400269 26 H 6.518435 7.692356 3.918057 3.403506 2.158343 27 H 5.031593 6.540812 3.428048 2.155270 1.087323 28 H 2.832821 4.287926 2.166867 1.089082 2.141377 29 C 3.225272 2.850097 5.415998 5.598952 6.945323 30 H 4.100988 3.892698 6.335311 6.370543 7.664802 31 H 3.164987 2.430613 5.763818 6.033158 7.384286 32 H 2.441545 2.671378 4.657309 4.656784 5.966383 33 H 4.913878 3.957028 6.284030 6.814970 8.185198 34 H 5.052426 4.357277 5.065571 5.783964 7.052129 21 22 23 24 25 21 C 0.000000 22 C 1.395141 0.000000 23 C 2.418522 1.396983 0.000000 24 H 3.394888 2.143285 1.087609 0.000000 25 H 2.156101 1.087341 2.155930 2.461224 0.000000 26 H 1.087086 2.157448 3.405096 4.290982 2.486949 27 H 2.157380 3.400014 3.871853 4.959294 4.301200 28 H 3.394490 3.871364 3.398142 4.310134 4.958704 29 C 7.971650 7.861253 6.696173 6.930749 8.823415 30 H 8.772746 8.764502 7.652352 7.940301 9.753499 31 H 8.363171 8.188951 6.990392 7.154856 9.120594 32 H 7.061676 7.076230 6.007526 6.384954 8.082948 33 H 9.006440 8.631539 7.341193 7.302227 9.465712 34 H 7.654287 7.143541 5.892455 5.771649 7.876634 26 27 28 29 30 26 H 0.000000 27 H 2.487738 0.000000 28 H 4.289998 2.459319 0.000000 29 C 8.996974 7.327016 4.882512 0.000000 30 H 9.765380 7.932985 5.550647 1.098905 0.000000 31 H 9.396932 7.801032 5.369306 1.098221 1.758820 32 H 8.058979 6.287852 3.864306 1.092767 1.770455 33 H 10.067869 8.730823 6.321493 2.196673 2.509581 34 H 8.688776 7.728696 5.571651 3.493117 4.085293 31 32 33 34 31 H 0.000000 32 H 1.771513 0.000000 33 H 2.602254 3.106190 0.000000 34 H 4.148512 3.817053 2.308508 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0973496 0.3397479 0.3302543 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8692808557 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000743 -0.000154 -0.000088 Rot= 1.000000 0.000018 0.000064 0.000075 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) = -796.934419488 A.U. after 11 cycles NFock= 11 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 0.006335153 0.001090533 -0.006314600 2 6 -0.011400707 0.000005951 0.010462872 3 6 0.010474944 -0.007835727 -0.006148175 4 1 -0.005491201 0.006821895 0.002016786 5 6 -0.000004256 -0.000046618 0.000061844 6 1 -0.000008035 0.000011665 -0.000013116 7 1 0.000002535 -0.000008184 -0.000005073 8 1 0.000017725 -0.000008382 -0.000014101 9 14 0.000046879 0.000010556 -0.000022252 10 6 0.000031149 -0.000001659 -0.000007396 11 1 0.000000880 -0.000010436 0.000008101 12 1 0.000001292 0.000009527 -0.000009874 13 1 0.000009147 0.000003794 0.000001746 14 6 0.000008094 -0.000001364 0.000041334 15 1 -0.000011740 -0.000014522 0.000011937 16 1 -0.000024897 -0.000009234 0.000007532 17 1 -0.000002584 -0.000021310 0.000000998 18 6 -0.000012349 -0.000022632 0.000019095 19 6 0.000012604 0.000013878 0.000013208 20 6 -0.000008080 0.000000859 -0.000044440 21 6 -0.000002314 -0.000010920 0.000017994 22 6 0.000017888 0.000010774 -0.000002518 23 6 -0.000008942 -0.000011222 -0.000025544 24 1 0.000000881 0.000000235 -0.000000501 25 1 0.000007559 -0.000007421 -0.000005214 26 1 0.000004543 -0.000002012 -0.000004247 27 1 -0.000000998 0.000001345 0.000001081 28 1 0.000000287 0.000015822 0.000006624 29 6 0.000010216 0.000004004 -0.000041027 30 1 -0.000010247 0.000002290 0.000005081 31 1 -0.000006056 -0.000005332 -0.000005309 32 1 -0.000010196 0.000010860 -0.000001269 33 1 -0.000013662 0.000003269 0.000004087 34 1 0.000034488 -0.000000281 -0.000015666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011400707 RMS 0.002446190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006908776 RMS 0.000831762 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= -3.26D-06 DEPred=-4.55D-06 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 6.7879D-01 1.6092D-01 Trust test= 7.16D-01 RLast= 5.36D-02 DXMaxT set to 4.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00073 0.00084 0.00147 0.00238 0.00301 Eigenvalues --- 0.00383 0.01198 0.01223 0.01862 0.02016 Eigenvalues --- 0.02059 0.02142 0.02176 0.02294 0.02401 Eigenvalues --- 0.02406 0.02497 0.02560 0.02899 0.03044 Eigenvalues --- 0.03293 0.03594 0.03900 0.04405 0.04575 Eigenvalues --- 0.04906 0.05216 0.05330 0.05440 0.05501 Eigenvalues --- 0.06685 0.06893 0.08162 0.08865 0.11249 Eigenvalues --- 0.11864 0.12445 0.12701 0.13114 0.13336 Eigenvalues --- 0.13463 0.13824 0.14236 0.14299 0.14559 Eigenvalues --- 0.14998 0.15491 0.15715 0.15893 0.16010 Eigenvalues --- 0.16034 0.16067 0.16370 0.16850 0.16922 Eigenvalues --- 0.17098 0.18650 0.19627 0.19872 0.20052 Eigenvalues --- 0.21133 0.21757 0.21971 0.23335 0.27344 Eigenvalues --- 0.30565 0.32510 0.33414 0.33589 0.33818 Eigenvalues --- 0.33908 0.33959 0.34052 0.34115 0.34259 Eigenvalues --- 0.34280 0.34333 0.34517 0.34637 0.34740 Eigenvalues --- 0.34834 0.35046 0.35115 0.35132 0.35160 Eigenvalues --- 0.35219 0.35272 0.35305 0.38610 0.41518 Eigenvalues --- 0.41778 0.45537 0.45796 0.46722 0.60155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.05188607D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78403 0.21597 Iteration 1 RMS(Cart)= 0.01119431 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53528 0.00004 0.00001 0.00004 0.00005 2.53533 R2 2.84094 0.00001 0.00003 0.00000 0.00003 2.84097 R3 2.06124 0.00000 0.00000 0.00003 0.00003 2.06127 R4 2.86845 0.00005 0.00001 -0.00002 -0.00001 2.86844 R5 2.06374 0.00000 0.00000 0.00001 0.00001 2.06375 R6 2.08157 0.00002 -0.00001 0.00002 0.00001 2.08158 R7 2.93908 0.00007 0.00002 0.00031 0.00032 2.93940 R8 3.64180 -0.00001 -0.00008 -0.00014 -0.00022 3.64158 R9 2.07371 0.00000 0.00000 -0.00002 -0.00001 2.07370 R10 2.06836 0.00000 0.00004 0.00004 0.00008 2.06844 R11 2.07281 0.00000 -0.00002 -0.00010 -0.00012 2.07269 R12 3.57906 -0.00003 0.00009 -0.00005 0.00004 3.57911 R13 3.57847 -0.00002 -0.00008 -0.00014 -0.00022 3.57825 R14 3.58661 -0.00002 -0.00002 -0.00019 -0.00021 3.58640 R15 2.07205 0.00001 0.00003 -0.00002 0.00001 2.07206 R16 2.07186 0.00000 0.00001 0.00006 0.00007 2.07194 R17 2.07036 0.00000 -0.00001 -0.00007 -0.00008 2.07028 R18 2.07309 0.00000 0.00000 0.00002 0.00002 2.07311 R19 2.07033 -0.00002 -0.00006 -0.00005 -0.00011 2.07022 R20 2.06820 0.00001 0.00004 0.00000 0.00005 2.06825 R21 2.66164 0.00002 0.00002 -0.00002 0.00000 2.66165 R22 2.65782 -0.00002 -0.00001 -0.00004 -0.00005 2.65777 R23 2.63653 -0.00002 -0.00001 -0.00005 -0.00006 2.63647 R24 2.05807 0.00000 0.00001 -0.00002 -0.00002 2.05805 R25 2.63917 0.00002 0.00002 0.00002 0.00005 2.63922 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63643 -0.00001 -0.00001 0.00000 -0.00001 2.63642 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63991 0.00001 0.00001 0.00001 0.00002 2.63993 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05528 0.00000 -0.00001 0.00000 -0.00001 2.05527 R32 2.07663 0.00000 0.00003 -0.00002 0.00001 2.07663 R33 2.07534 -0.00001 -0.00004 0.00000 -0.00004 2.07530 R34 2.06503 0.00000 0.00003 0.00001 0.00004 2.06506 A1 2.23246 0.00007 -0.00003 0.00014 0.00011 2.23257 A2 2.04052 -0.00003 0.00002 -0.00009 -0.00007 2.04045 A3 2.00359 -0.00004 -0.00008 -0.00010 -0.00018 2.00341 A4 2.27401 0.00023 -0.00013 0.00015 0.00002 2.27404 A5 2.01793 0.00038 0.00011 -0.00007 0.00004 2.01797 A6 1.98166 -0.00018 -0.00003 -0.00007 -0.00010 1.98157 A7 1.91552 0.00010 0.00003 0.00011 0.00014 1.91566 A8 1.89349 0.00093 0.00020 -0.00011 0.00008 1.89357 A9 2.01424 -0.00064 0.00006 0.00047 0.00053 2.01477 A10 1.80442 0.00242 -0.00035 0.00025 -0.00010 1.80432 A11 1.93799 -0.00210 0.00026 -0.00042 -0.00016 1.93782 A12 1.88552 -0.00027 -0.00024 -0.00033 -0.00057 1.88495 A13 1.92987 -0.00002 0.00002 -0.00021 -0.00018 1.92969 A14 1.94992 0.00002 -0.00009 0.00016 0.00007 1.94999 A15 1.94946 0.00002 0.00012 0.00001 0.00013 1.94959 A16 1.88081 0.00000 -0.00005 -0.00009 -0.00015 1.88066 A17 1.87001 -0.00001 -0.00002 0.00001 -0.00001 1.87000 A18 1.88034 -0.00001 0.00002 0.00011 0.00014 1.88048 A19 1.89536 -0.00002 0.00008 -0.00042 -0.00034 1.89501 A20 2.00682 0.00004 0.00024 0.00025 0.00049 2.00731 A21 1.87815 -0.00001 -0.00010 -0.00023 -0.00033 1.87782 A22 1.88281 -0.00003 -0.00068 -0.00064 -0.00132 1.88149 A23 1.92432 0.00001 -0.00002 0.00019 0.00017 1.92449 A24 1.87608 0.00001 0.00048 0.00088 0.00137 1.87744 A25 1.93943 0.00001 -0.00014 0.00004 -0.00011 1.93932 A26 1.91785 -0.00002 0.00003 -0.00046 -0.00043 1.91742 A27 1.97075 0.00000 0.00030 0.00018 0.00048 1.97122 A28 1.87589 0.00000 -0.00013 -0.00006 -0.00020 1.87569 A29 1.87940 0.00000 -0.00007 0.00013 0.00006 1.87946 A30 1.87693 0.00002 0.00000 0.00018 0.00018 1.87711 A31 1.89794 0.00000 0.00002 -0.00011 -0.00010 1.89785 A32 1.97020 0.00003 0.00034 0.00040 0.00075 1.97094 A33 1.95278 -0.00003 -0.00054 -0.00050 -0.00104 1.95174 A34 1.87289 0.00000 0.00005 0.00019 0.00025 1.87314 A35 1.88132 0.00001 0.00001 0.00001 0.00002 1.88134 A36 1.88511 0.00000 0.00013 0.00002 0.00015 1.88525 A37 2.10012 0.00002 0.00009 -0.00001 0.00008 2.10020 A38 2.13675 -0.00002 -0.00011 -0.00003 -0.00015 2.13661 A39 2.04625 0.00001 0.00002 0.00006 0.00008 2.04632 A40 2.12275 0.00000 -0.00002 0.00000 -0.00003 2.12272 A41 2.09118 0.00001 0.00000 0.00000 0.00000 2.09117 A42 2.06925 -0.00001 0.00002 0.00001 0.00003 2.06929 A43 2.09350 0.00000 0.00000 -0.00002 -0.00002 2.09348 A44 2.09414 0.00000 0.00000 0.00006 0.00007 2.09421 A45 2.09554 0.00000 -0.00001 -0.00004 -0.00004 2.09549 A46 2.08762 0.00000 0.00002 0.00002 0.00004 2.08766 A47 2.09744 0.00000 -0.00002 -0.00001 -0.00003 2.09741 A48 2.09812 0.00000 0.00000 0.00000 -0.00001 2.09811 A49 2.09507 0.00000 -0.00002 0.00001 -0.00002 2.09505 A50 2.09556 0.00000 0.00002 0.00000 0.00002 2.09557 A51 2.09256 0.00000 0.00001 -0.00001 0.00000 2.09256 A52 2.12117 0.00000 0.00001 -0.00005 -0.00004 2.12113 A53 2.09033 0.00000 -0.00004 -0.00001 -0.00005 2.09028 A54 2.07168 0.00000 0.00003 0.00007 0.00009 2.07178 A55 1.92138 -0.00001 -0.00012 -0.00009 -0.00021 1.92117 A56 1.95336 0.00000 0.00016 -0.00008 0.00008 1.95344 A57 1.96396 0.00002 0.00013 -0.00006 0.00006 1.96402 A58 1.85629 0.00000 -0.00007 0.00017 0.00010 1.85639 A59 1.88085 0.00000 -0.00008 0.00002 -0.00006 1.88079 A60 1.88335 0.00000 -0.00003 0.00006 0.00003 1.88338 D1 0.22298 -0.00170 0.00112 0.00081 0.00194 0.22492 D2 -3.07840 0.00180 0.00070 0.00096 0.00165 -3.07674 D3 -3.04928 -0.00173 0.00028 0.00035 0.00063 -3.04865 D4 -0.06747 0.00178 -0.00015 0.00049 0.00034 -0.06712 D5 2.07910 -0.00001 -0.00141 -0.00135 -0.00276 2.07634 D6 -2.14356 -0.00002 -0.00148 -0.00124 -0.00272 -2.14628 D7 -0.01920 -0.00001 -0.00130 -0.00127 -0.00258 -0.02178 D8 -0.93416 0.00001 -0.00059 -0.00089 -0.00148 -0.93564 D9 1.12636 0.00000 -0.00066 -0.00078 -0.00144 1.12493 D10 -3.03246 0.00001 -0.00048 -0.00082 -0.00130 -3.03376 D11 -1.04720 0.00691 0.00000 0.00000 0.00000 -1.04720 D12 -3.00717 0.00353 0.00030 -0.00029 0.00001 -3.00716 D13 1.15816 0.00361 0.00042 -0.00010 0.00032 1.15848 D14 2.25152 0.00342 0.00041 -0.00013 0.00027 2.25180 D15 0.29156 0.00004 0.00070 -0.00043 0.00027 0.29183 D16 -1.82630 0.00012 0.00083 -0.00024 0.00059 -1.82571 D17 1.00627 0.00069 0.00038 0.00332 0.00370 1.00997 D18 3.10101 0.00069 0.00026 0.00317 0.00343 3.10444 D19 -1.07454 0.00070 0.00031 0.00343 0.00375 -1.07079 D20 -1.02664 -0.00101 0.00043 0.00311 0.00355 -1.02310 D21 1.06810 -0.00101 0.00032 0.00296 0.00328 1.07138 D22 -3.10745 -0.00100 0.00037 0.00323 0.00360 -3.10385 D23 -3.08170 0.00032 0.00042 0.00361 0.00404 -3.07766 D24 -0.98696 0.00032 0.00031 0.00346 0.00377 -0.98319 D25 1.12068 0.00033 0.00036 0.00373 0.00409 1.12476 D26 1.05261 0.00093 0.00187 0.00844 0.01032 1.06292 D27 -1.05813 0.00095 0.00254 0.00942 0.01196 -1.04618 D28 3.13553 0.00092 0.00184 0.00830 0.01014 -3.13752 D29 -3.03671 -0.00128 0.00218 0.00862 0.01080 -3.02590 D30 1.13574 -0.00125 0.00285 0.00959 0.01244 1.14818 D31 -0.95379 -0.00128 0.00215 0.00848 0.01063 -0.94316 D32 -1.06955 0.00036 0.00176 0.00852 0.01029 -1.05926 D33 3.10290 0.00039 0.00243 0.00949 0.01192 3.11482 D34 1.01337 0.00036 0.00173 0.00838 0.01011 1.02348 D35 -3.11704 -0.00001 0.00050 0.00251 0.00301 -3.11403 D36 -1.04314 -0.00001 0.00027 0.00216 0.00243 -1.04071 D37 1.05223 -0.00001 0.00049 0.00219 0.00267 1.05491 D38 -0.93152 0.00001 0.00041 0.00214 0.00255 -0.92897 D39 1.14238 0.00001 0.00017 0.00179 0.00197 1.14435 D40 -3.04543 0.00001 0.00039 0.00182 0.00222 -3.04322 D41 1.11238 0.00000 0.00058 0.00293 0.00352 1.11590 D42 -3.09690 0.00000 0.00035 0.00258 0.00293 -3.09397 D43 -1.00153 0.00000 0.00057 0.00261 0.00318 -0.99835 D44 -3.10130 -0.00002 0.00060 -0.00920 -0.00860 -3.10990 D45 -1.02499 -0.00001 0.00089 -0.00878 -0.00789 -1.03288 D46 1.10582 -0.00001 0.00091 -0.00884 -0.00793 1.09789 D47 1.06431 -0.00001 0.00085 -0.00835 -0.00750 1.05681 D48 3.14061 0.00001 0.00114 -0.00793 -0.00679 3.13382 D49 -1.01176 0.00000 0.00116 -0.00799 -0.00683 -1.01859 D50 -1.01062 0.00000 0.00098 -0.00870 -0.00773 -1.01835 D51 1.06568 0.00001 0.00127 -0.00829 -0.00702 1.05867 D52 -3.08669 0.00001 0.00128 -0.00834 -0.00706 -3.09375 D53 1.10974 0.00002 -0.00309 0.00338 0.00029 1.11002 D54 -2.04425 0.00002 -0.00323 0.00431 0.00108 -2.04317 D55 -3.10910 0.00000 -0.00306 0.00284 -0.00023 -3.10933 D56 0.02010 0.00000 -0.00320 0.00376 0.00056 0.02066 D57 -1.06102 -0.00003 -0.00361 0.00268 -0.00093 -1.06195 D58 2.06818 -0.00003 -0.00375 0.00361 -0.00014 2.06804 D59 3.12971 0.00001 -0.00009 0.00108 0.00099 3.13071 D60 -0.01117 0.00001 -0.00016 0.00118 0.00102 -0.01015 D61 -0.00011 0.00001 0.00004 0.00020 0.00024 0.00013 D62 -3.14099 0.00000 -0.00003 0.00030 0.00027 -3.14073 D63 -3.12769 -0.00001 0.00008 -0.00100 -0.00092 -3.12861 D64 0.01242 -0.00001 0.00011 -0.00109 -0.00099 0.01143 D65 0.00187 0.00000 -0.00005 -0.00010 -0.00015 0.00171 D66 -3.14121 -0.00001 -0.00002 -0.00019 -0.00022 -3.14142 D67 -0.00147 -0.00001 0.00001 -0.00017 -0.00016 -0.00163 D68 3.14126 0.00000 -0.00006 -0.00004 -0.00010 3.14116 D69 3.13942 0.00000 0.00008 -0.00027 -0.00019 3.13923 D70 -0.00103 0.00000 0.00002 -0.00014 -0.00013 -0.00115 D71 0.00132 0.00000 -0.00004 0.00002 -0.00002 0.00130 D72 -3.14022 0.00000 -0.00001 -0.00005 -0.00006 -3.14027 D73 -3.14142 0.00000 0.00002 -0.00010 -0.00008 -3.14150 D74 0.00023 0.00000 0.00005 -0.00017 -0.00012 0.00012 D75 0.00040 0.00000 0.00003 0.00008 0.00011 0.00051 D76 -3.14130 0.00000 0.00005 -0.00003 0.00002 -3.14128 D77 -3.14125 0.00000 0.00000 0.00015 0.00015 -3.14110 D78 0.00024 0.00000 0.00002 0.00004 0.00006 0.00029 D79 -0.00204 0.00000 0.00001 -0.00004 -0.00002 -0.00206 D80 3.14102 0.00000 -0.00001 0.00005 0.00004 3.14106 D81 3.13966 0.00000 0.00000 0.00007 0.00007 3.13973 D82 -0.00047 0.00000 -0.00003 0.00016 0.00013 -0.00033 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.040594 0.001800 NO RMS Displacement 0.011197 0.001200 NO Predicted change in Energy=-1.070926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097196 0.422923 -0.049584 2 6 0 0.957482 -0.278275 0.704219 3 6 0 1.934991 0.186748 1.768310 4 1 0 2.655909 0.893844 1.328249 5 6 0 2.823078 -1.020723 2.183988 6 1 0 3.350769 -1.429037 1.312777 7 1 0 3.575293 -0.734097 2.925678 8 1 0 2.225813 -1.835414 2.611262 9 14 0 1.136876 0.916002 3.363520 10 6 0 0.072074 -0.425094 4.172734 11 1 0 -0.425795 -0.044683 5.072568 12 1 0 -0.709959 -0.750346 3.476474 13 1 0 0.647761 -1.311654 4.460506 14 6 0 0.042296 2.436327 3.087934 15 1 0 -0.329808 2.783528 4.059783 16 1 0 0.580603 3.271909 2.627309 17 1 0 -0.824586 2.205370 2.461007 18 6 0 2.545874 1.427877 4.527354 19 6 0 3.446110 2.443522 4.150707 20 6 0 4.483521 2.849865 4.990426 21 6 0 4.646503 2.246522 6.239404 22 6 0 3.768595 1.238043 6.637708 23 6 0 2.734026 0.836184 5.789317 24 1 0 2.062570 0.047701 6.121464 25 1 0 3.888506 0.763484 7.608647 26 1 0 5.452832 2.561140 6.897132 27 1 0 5.163576 3.636488 4.672596 28 1 0 3.338537 2.930827 3.182697 29 6 0 0.039127 1.912845 -0.241662 30 1 0 0.194264 2.163002 -1.300412 31 1 0 -0.941610 2.323749 0.032848 32 1 0 0.799168 2.439992 0.340260 33 1 0 -0.574244 -0.147581 -0.692619 34 1 0 0.857236 -1.364343 0.648859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341637 0.000000 3 C 2.595768 1.517913 0.000000 4 H 2.944011 2.155905 1.101526 0.000000 5 C 3.808331 2.494271 1.555465 2.103759 0.000000 6 H 3.983908 2.724412 2.196064 2.424633 1.097354 7 H 4.721021 3.463464 2.208630 2.459113 1.094572 8 H 4.087933 2.769505 2.210042 3.046302 1.096818 9 Si 3.601852 2.920678 1.927042 2.539740 2.825858 10 C 4.306708 3.582750 3.102590 4.062868 3.446434 11 H 5.169972 4.588081 4.067553 4.939398 4.455527 12 H 3.802781 3.269344 3.285077 4.318252 3.771733 13 H 4.863414 3.908132 3.339175 4.325264 3.162148 14 C 3.728381 3.726758 3.222469 3.508092 4.527810 15 H 4.758328 4.721394 4.138047 4.466171 5.285038 16 H 3.939056 4.055135 3.477135 3.413157 4.863324 17 H 3.214011 3.525700 3.488543 3.888069 4.877486 18 C 5.287185 4.477757 3.086406 3.245238 3.400566 19 C 5.739380 5.047744 3.612799 3.315446 4.032015 20 C 7.108558 6.371010 4.895837 4.536267 5.061089 21 C 7.973273 7.114896 5.620111 5.469154 5.517805 22 C 7.672253 6.738536 5.308329 5.435706 5.082485 23 C 6.420002 5.500577 4.150749 4.462124 4.056407 24 H 6.487320 5.538414 4.357242 4.903358 4.150135 25 H 8.552106 7.572800 6.185336 6.401538 5.809085 26 H 9.028382 8.162268 6.657158 6.450978 6.477583 27 H 7.635063 6.983166 5.546110 4.999514 5.775874 28 H 5.219532 4.702192 3.391224 2.838002 4.108268 29 C 1.503374 2.557161 3.257868 3.217225 4.715929 30 H 2.145197 3.249751 4.043856 3.818418 5.402574 31 H 2.167730 3.290565 3.981638 4.082258 5.475926 32 H 2.171016 2.747090 2.899402 2.610399 4.412719 33 H 1.090779 2.077118 3.530468 3.949982 4.536412 34 H 2.063929 1.092089 2.195589 2.965839 2.517782 6 7 8 9 10 6 H 0.000000 7 H 1.770537 0.000000 8 H 1.765427 1.769987 0.000000 9 Si 3.821789 2.976644 3.053189 0.000000 10 C 4.465098 3.731377 3.010945 1.893982 0.000000 11 H 5.505897 4.592726 4.036802 2.507129 1.096488 12 H 4.650991 4.320535 3.247264 2.490035 1.096422 13 H 4.150690 3.355550 2.486821 2.530822 1.095544 14 C 5.388712 4.749735 4.821072 1.893526 3.060296 15 H 6.232046 5.376774 5.473942 2.474591 3.235664 16 H 5.612549 5.010517 5.365792 2.530167 4.039155 17 H 5.653400 5.311809 5.065121 2.514822 3.263947 18 C 4.375308 2.880833 3.797752 1.897842 3.111101 19 C 4.802045 3.408026 4.708323 2.878462 4.428720 20 C 5.754756 4.234719 5.719223 4.193648 5.554714 21 C 6.281744 4.583924 5.973723 4.728475 5.686305 22 C 5.970158 4.207834 5.295148 4.213071 4.744090 23 C 5.054801 3.372528 4.182793 2.905470 3.360082 24 H 5.192656 3.621131 3.986765 3.035970 2.825449 25 H 6.688370 4.926566 5.873048 5.061209 5.270994 26 H 7.178105 5.491465 6.936284 5.815529 6.729970 27 H 6.343043 4.967532 6.543796 5.032797 6.532205 28 H 4.743960 3.681546 4.927652 2.989905 4.786665 29 C 4.954940 5.435331 5.193286 3.898216 4.995392 30 H 5.449314 6.138760 5.951110 4.918922 6.055452 31 H 5.843470 6.174245 5.829187 4.170759 5.071720 32 H 4.735593 4.946321 5.046966 3.402454 4.839963 33 H 4.590149 5.536671 4.648088 4.528951 4.915933 34 H 2.581217 3.601243 2.438429 3.556340 3.730464 11 12 13 14 15 11 H 0.000000 12 H 1.768113 0.000000 13 H 1.769847 1.768273 0.000000 14 C 3.211431 3.297232 4.037067 0.000000 15 H 3.005615 3.601809 4.229272 1.097042 0.000000 16 H 4.241687 4.308732 4.937021 1.095512 1.766167 17 H 3.470162 3.127391 4.305260 1.094469 1.770637 18 C 3.361028 4.055793 3.333517 3.058890 3.213404 19 C 4.693893 5.284722 4.693408 3.565878 3.792286 20 C 5.699696 6.498139 5.684374 4.849223 4.902922 21 C 5.686768 6.731024 5.640482 5.582697 5.459194 22 C 4.657033 5.831341 4.580477 5.284135 5.082434 23 C 3.357696 4.441549 3.275889 4.135618 4.021258 24 H 2.701977 3.914048 2.570664 4.357677 4.178368 25 H 5.069322 6.364937 4.971863 6.166732 5.871047 26 H 6.684131 7.787608 6.635088 6.618117 6.445071 27 H 6.704630 7.427882 6.702363 5.493546 5.592884 28 H 5.157079 5.479750 5.183794 3.334473 3.774617 29 C 5.682351 4.634464 5.733953 3.370498 4.404161 30 H 6.772977 5.667792 6.742928 4.399475 5.421383 31 H 5.592344 4.621935 5.945285 3.211588 4.099012 32 H 5.483510 4.721394 5.574424 2.850014 3.902237 33 H 5.768015 4.214627 5.422459 4.620528 5.588960 34 H 4.791333 3.290668 3.817762 4.588933 5.499846 16 17 18 19 20 16 H 0.000000 17 H 1.771925 0.000000 18 C 3.297411 4.029180 0.000000 19 C 3.349343 4.598983 1.408482 0.000000 20 C 4.582054 5.915178 2.447644 1.395158 0.000000 21 C 5.534455 6.649120 2.830889 2.417108 1.396614 22 C 5.512097 6.283142 2.446360 2.782508 2.413012 23 C 4.535227 5.061229 1.406432 2.403256 2.784577 24 H 4.980047 5.137135 2.163251 3.396767 3.871999 25 H 6.484455 7.126744 3.426141 3.869831 3.400310 26 H 6.517300 7.694918 3.917976 3.403472 2.158346 27 H 5.031874 6.541965 3.428034 2.155279 1.087321 28 H 2.833901 4.287040 2.166859 1.089074 2.141361 29 C 3.220442 2.852366 5.409482 5.584090 6.928593 30 H 4.099503 3.897194 6.327191 6.353573 7.644877 31 H 3.153945 2.433858 5.758969 6.018571 7.367933 32 H 2.443451 2.681267 4.648346 4.639593 5.946974 33 H 4.903928 3.942639 6.282143 6.806971 8.176959 34 H 5.048329 4.342264 5.068601 5.784897 7.053984 21 22 23 24 25 21 C 0.000000 22 C 1.395134 0.000000 23 C 2.418512 1.396993 0.000000 24 H 3.394913 2.143348 1.087603 0.000000 25 H 2.156105 1.087340 2.155939 2.461321 0.000000 26 H 1.087087 2.157439 3.405089 4.291027 2.486953 27 H 2.157373 3.400026 3.871883 4.959319 4.301204 28 H 3.394482 3.871379 3.398151 4.310088 4.958717 29 C 7.958862 7.854300 6.692862 6.932710 8.818510 30 H 8.756611 8.754722 7.646901 7.940360 9.745636 31 H 8.351905 8.184679 6.989999 7.160778 9.119056 32 H 7.045518 7.065411 6.000675 6.382912 8.073670 33 H 9.002270 8.632143 7.343564 7.309080 9.468748 34 H 7.658399 7.149457 5.898218 5.778936 7.883838 26 27 28 29 30 26 H 0.000000 27 H 2.487691 0.000000 28 H 4.289982 2.459375 0.000000 29 C 8.982811 7.306221 4.862986 0.000000 30 H 9.747348 7.908353 5.529401 1.098907 0.000000 31 H 9.384224 7.779707 5.348809 1.098200 1.758873 32 H 8.041383 6.264886 3.843015 1.092785 1.770434 33 H 10.063157 8.719362 6.309082 2.196575 2.509744 34 H 8.693091 7.729381 5.570069 3.493178 4.084281 31 32 33 34 31 H 0.000000 32 H 1.771531 0.000000 33 H 2.601679 3.106225 0.000000 34 H 4.149378 3.817272 2.308507 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0938831 0.3402704 0.3303143 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8548377532 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001017 -0.000734 0.000580 Rot= 1.000000 0.000032 -0.000113 -0.000153 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) = -796.934420589 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 0.006409512 0.001041157 -0.006356572 2 6 -0.011440428 0.000031704 0.010482812 3 6 0.010473018 -0.007932457 -0.006166653 4 1 -0.005464052 0.006837807 0.002030333 5 6 0.000005248 0.000022380 -0.000008243 6 1 0.000000715 0.000005649 -0.000008421 7 1 0.000008520 -0.000002681 -0.000006926 8 1 -0.000002287 0.000003513 -0.000002039 9 14 -0.000001055 0.000003543 -0.000006866 10 6 0.000007413 0.000010391 -0.000008664 11 1 0.000003368 -0.000011867 0.000008603 12 1 0.000003689 -0.000012824 0.000005081 13 1 0.000009723 -0.000008363 0.000001943 14 6 0.000006539 0.000003313 0.000019722 15 1 0.000001727 -0.000000966 -0.000001454 16 1 -0.000017285 -0.000003353 0.000001862 17 1 -0.000006598 -0.000009231 -0.000000434 18 6 0.000001771 -0.000008734 0.000017327 19 6 0.000002592 0.000005811 0.000008329 20 6 -0.000004693 0.000006068 -0.000012443 21 6 0.000003029 -0.000010435 0.000006787 22 6 0.000013478 -0.000000346 -0.000003524 23 6 0.000001787 0.000000834 -0.000009667 24 1 0.000003772 -0.000005265 -0.000006817 25 1 0.000007255 -0.000004584 -0.000003232 26 1 0.000003008 -0.000000494 -0.000002872 27 1 -0.000003183 0.000002595 -0.000002804 28 1 -0.000000775 0.000007898 -0.000002448 29 6 -0.000006549 0.000008671 0.000012684 30 1 -0.000010749 0.000006606 0.000006645 31 1 -0.000005121 -0.000001426 0.000000990 32 1 -0.000005527 0.000011043 0.000009852 33 1 -0.000001990 0.000002998 0.000001543 34 1 0.000004128 0.000001047 -0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.011440428 RMS 0.002454927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006898924 RMS 0.000830380 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= -1.10D-06 DEPred=-1.07D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 6.7879D-01 1.2850D-01 Trust test= 1.03D+00 RLast= 4.28D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00066 0.00085 0.00154 0.00238 0.00300 Eigenvalues --- 0.00382 0.01187 0.01223 0.01858 0.02016 Eigenvalues --- 0.02059 0.02142 0.02176 0.02294 0.02399 Eigenvalues --- 0.02403 0.02482 0.02555 0.02896 0.03057 Eigenvalues --- 0.03340 0.03574 0.03922 0.04408 0.04542 Eigenvalues --- 0.04914 0.05217 0.05329 0.05452 0.05497 Eigenvalues --- 0.06691 0.06888 0.08200 0.08822 0.11232 Eigenvalues --- 0.11864 0.12391 0.12722 0.13113 0.13338 Eigenvalues --- 0.13466 0.13822 0.14244 0.14318 0.14583 Eigenvalues --- 0.15004 0.15506 0.15703 0.15905 0.16013 Eigenvalues --- 0.16036 0.16092 0.16370 0.16869 0.16973 Eigenvalues --- 0.17100 0.18651 0.19618 0.19870 0.20074 Eigenvalues --- 0.21138 0.21769 0.21971 0.23334 0.27560 Eigenvalues --- 0.30553 0.32517 0.33411 0.33583 0.33818 Eigenvalues --- 0.33915 0.33979 0.34051 0.34115 0.34260 Eigenvalues --- 0.34277 0.34333 0.34512 0.34622 0.34733 Eigenvalues --- 0.34833 0.35045 0.35113 0.35132 0.35160 Eigenvalues --- 0.35213 0.35249 0.35305 0.38799 0.41519 Eigenvalues --- 0.41779 0.45538 0.45796 0.46720 0.60179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.85303644D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02760 -0.03394 0.00634 Iteration 1 RMS(Cart)= 0.00212809 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53533 0.00000 0.00000 0.00000 0.00000 2.53533 R2 2.84097 0.00001 0.00000 0.00002 0.00003 2.84099 R3 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R4 2.86844 0.00000 0.00000 0.00001 0.00001 2.86845 R5 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R6 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 R7 2.93940 -0.00001 0.00001 -0.00005 -0.00004 2.93936 R8 3.64158 0.00000 -0.00001 0.00007 0.00006 3.64164 R9 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R10 2.06844 0.00000 0.00000 0.00002 0.00002 2.06846 R11 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R12 3.57911 0.00000 0.00000 0.00004 0.00004 3.57915 R13 3.57825 0.00001 -0.00001 0.00003 0.00002 3.57826 R14 3.58640 0.00001 -0.00001 0.00004 0.00003 3.58643 R15 2.07206 0.00001 0.00000 0.00001 0.00001 2.07208 R16 2.07194 0.00000 0.00000 0.00001 0.00001 2.07195 R17 2.07028 0.00001 0.00000 0.00002 0.00002 2.07030 R18 2.07311 -0.00001 0.00000 -0.00003 -0.00003 2.07308 R19 2.07022 -0.00001 -0.00001 -0.00004 -0.00005 2.07017 R20 2.06825 0.00001 0.00000 0.00003 0.00004 2.06828 R21 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R22 2.65777 -0.00001 0.00000 -0.00002 -0.00003 2.65775 R23 2.63647 0.00000 0.00000 -0.00002 -0.00002 2.63645 R24 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R25 2.63922 0.00001 0.00000 0.00003 0.00003 2.63925 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63642 -0.00001 0.00000 -0.00001 -0.00001 2.63641 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63993 0.00000 0.00000 0.00001 0.00001 2.63994 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05527 0.00000 0.00000 -0.00001 -0.00001 2.05526 R32 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 R33 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07527 R34 2.06506 0.00001 0.00000 0.00000 0.00001 2.06507 A1 2.23257 -0.00001 0.00000 -0.00003 -0.00002 2.23255 A2 2.04045 0.00001 0.00000 0.00002 0.00002 2.04047 A3 2.00341 0.00001 -0.00001 0.00000 -0.00001 2.00341 A4 2.27404 0.00011 0.00000 -0.00006 -0.00006 2.27397 A5 2.01797 0.00042 0.00000 0.00005 0.00005 2.01803 A6 1.98157 -0.00010 0.00000 0.00004 0.00003 1.98160 A7 1.91566 0.00011 0.00000 -0.00004 -0.00003 1.91563 A8 1.89357 0.00094 0.00001 0.00006 0.00007 1.89364 A9 2.01477 -0.00069 0.00002 0.00017 0.00018 2.01495 A10 1.80432 0.00238 -0.00001 -0.00001 -0.00002 1.80429 A11 1.93782 -0.00211 0.00000 -0.00018 -0.00018 1.93765 A12 1.88495 -0.00021 -0.00002 -0.00002 -0.00004 1.88491 A13 1.92969 0.00000 0.00000 0.00001 0.00000 1.92969 A14 1.94999 0.00001 0.00000 0.00007 0.00007 1.95006 A15 1.94959 -0.00001 0.00001 -0.00005 -0.00004 1.94955 A16 1.88066 0.00000 -0.00001 -0.00003 -0.00004 1.88063 A17 1.87000 0.00000 0.00000 0.00001 0.00001 1.87000 A18 1.88048 0.00000 0.00000 0.00000 0.00000 1.88048 A19 1.89501 0.00000 -0.00001 -0.00004 -0.00005 1.89497 A20 2.00731 -0.00001 0.00002 -0.00007 -0.00005 2.00726 A21 1.87782 0.00001 -0.00001 -0.00001 -0.00003 1.87780 A22 1.88149 0.00001 -0.00006 -0.00005 -0.00011 1.88138 A23 1.92449 -0.00002 0.00000 -0.00022 -0.00022 1.92427 A24 1.87744 0.00001 0.00005 0.00038 0.00044 1.87788 A25 1.93932 0.00001 -0.00001 0.00002 0.00001 1.93934 A26 1.91742 0.00001 -0.00001 0.00016 0.00015 1.91757 A27 1.97122 0.00000 0.00002 -0.00007 -0.00005 1.97117 A28 1.87569 0.00000 -0.00001 0.00002 0.00001 1.87571 A29 1.87946 0.00000 0.00000 -0.00005 -0.00005 1.87941 A30 1.87711 0.00000 0.00001 -0.00008 -0.00008 1.87704 A31 1.89785 0.00001 0.00000 0.00016 0.00016 1.89801 A32 1.97094 0.00001 0.00003 0.00028 0.00031 1.97125 A33 1.95174 -0.00001 -0.00004 -0.00045 -0.00050 1.95124 A34 1.87314 -0.00001 0.00001 0.00005 0.00006 1.87320 A35 1.88134 0.00000 0.00000 0.00003 0.00003 1.88137 A36 1.88525 0.00000 0.00001 -0.00006 -0.00005 1.88520 A37 2.10020 0.00002 0.00000 0.00010 0.00011 2.10031 A38 2.13661 -0.00002 -0.00001 -0.00011 -0.00012 2.13649 A39 2.04632 0.00000 0.00000 0.00001 0.00001 2.04633 A40 2.12272 0.00000 0.00000 -0.00002 -0.00002 2.12271 A41 2.09117 0.00001 0.00000 0.00003 0.00003 2.09120 A42 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 A43 2.09348 0.00000 0.00000 0.00001 0.00001 2.09349 A44 2.09421 0.00000 0.00000 -0.00001 0.00000 2.09421 A45 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A46 2.08766 0.00000 0.00000 0.00000 0.00001 2.08767 A47 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A49 2.09505 0.00000 0.00000 -0.00001 -0.00002 2.09504 A50 2.09557 0.00000 0.00000 0.00002 0.00002 2.09559 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12113 0.00000 0.00000 0.00001 0.00001 2.12114 A53 2.09028 -0.00001 0.00000 -0.00004 -0.00004 2.09024 A54 2.07178 0.00000 0.00000 0.00003 0.00003 2.07181 A55 1.92117 0.00000 -0.00001 -0.00002 -0.00002 1.92114 A56 1.95344 0.00000 0.00001 -0.00001 0.00000 1.95343 A57 1.96402 0.00001 0.00001 0.00005 0.00005 1.96408 A58 1.85639 0.00000 0.00000 -0.00002 -0.00001 1.85638 A59 1.88079 0.00000 0.00000 -0.00001 -0.00002 1.88077 A60 1.88338 0.00000 0.00000 0.00000 0.00000 1.88338 D1 0.22492 -0.00176 0.00009 -0.00016 -0.00007 0.22484 D2 -3.07674 0.00174 0.00007 0.00008 0.00014 -3.07660 D3 -3.04865 -0.00176 0.00003 -0.00020 -0.00017 -3.04882 D4 -0.06712 0.00174 0.00001 0.00004 0.00004 -0.06708 D5 2.07634 0.00000 -0.00012 -0.00049 -0.00061 2.07573 D6 -2.14628 0.00000 -0.00012 -0.00052 -0.00064 -2.14692 D7 -0.02178 0.00000 -0.00011 -0.00049 -0.00060 -0.02238 D8 -0.93564 0.00000 -0.00006 -0.00045 -0.00051 -0.93615 D9 1.12493 0.00000 -0.00006 -0.00049 -0.00055 1.12438 D10 -3.03376 0.00000 -0.00005 -0.00045 -0.00050 -3.03426 D11 -1.04720 0.00690 0.00000 0.00000 0.00000 -1.04719 D12 -3.00716 0.00354 0.00001 0.00000 0.00001 -3.00715 D13 1.15848 0.00357 0.00002 -0.00014 -0.00012 1.15836 D14 2.25180 0.00342 0.00002 -0.00023 -0.00021 2.25158 D15 0.29183 0.00006 0.00003 -0.00023 -0.00021 0.29163 D16 -1.82571 0.00008 0.00004 -0.00038 -0.00034 -1.82605 D17 1.00997 0.00070 0.00011 -0.00033 -0.00022 1.00975 D18 3.10444 0.00070 0.00010 -0.00032 -0.00022 3.10422 D19 -1.07079 0.00070 0.00011 -0.00031 -0.00020 -1.07099 D20 -1.02310 -0.00101 0.00011 -0.00031 -0.00020 -1.02330 D21 1.07138 -0.00101 0.00010 -0.00030 -0.00020 1.07118 D22 -3.10385 -0.00101 0.00011 -0.00030 -0.00019 -3.10404 D23 -3.07766 0.00031 0.00012 -0.00010 0.00003 -3.07764 D24 -0.98319 0.00031 0.00011 -0.00009 0.00003 -0.98316 D25 1.12476 0.00031 0.00012 -0.00008 0.00004 1.12481 D26 1.06292 0.00095 0.00034 0.00132 0.00166 1.06458 D27 -1.04618 0.00095 0.00040 0.00146 0.00187 -1.04431 D28 -3.13752 0.00094 0.00033 0.00103 0.00136 -3.13615 D29 -3.02590 -0.00128 0.00036 0.00125 0.00161 -3.02429 D30 1.14818 -0.00128 0.00043 0.00139 0.00182 1.15000 D31 -0.94316 -0.00129 0.00036 0.00096 0.00132 -0.94184 D32 -1.05926 0.00035 0.00034 0.00114 0.00147 -1.05779 D33 3.11482 0.00035 0.00040 0.00128 0.00168 3.11650 D34 1.02348 0.00034 0.00033 0.00085 0.00118 1.02466 D35 -3.11403 0.00000 0.00010 0.00053 0.00063 -3.11341 D36 -1.04071 0.00001 0.00007 0.00067 0.00075 -1.03997 D37 1.05491 0.00001 0.00009 0.00063 0.00072 1.05563 D38 -0.92897 -0.00001 0.00008 0.00039 0.00047 -0.92850 D39 1.14435 0.00000 0.00006 0.00053 0.00059 1.14494 D40 -3.04322 0.00000 0.00007 0.00049 0.00056 -3.04266 D41 1.11590 0.00000 0.00011 0.00069 0.00081 1.11671 D42 -3.09397 0.00000 0.00009 0.00084 0.00093 -3.09304 D43 -0.99835 0.00000 0.00010 0.00080 0.00090 -0.99745 D44 -3.10990 0.00000 -0.00022 -0.00005 -0.00027 -3.11017 D45 -1.03288 0.00000 -0.00019 0.00029 0.00010 -1.03278 D46 1.09789 0.00000 -0.00019 0.00008 -0.00011 1.09778 D47 1.05681 0.00000 -0.00018 0.00008 -0.00010 1.05671 D48 3.13382 0.00000 -0.00015 0.00043 0.00028 3.13410 D49 -1.01859 0.00000 -0.00015 0.00022 0.00006 -1.01853 D50 -1.01835 0.00001 -0.00018 0.00016 -0.00002 -1.01837 D51 1.05867 0.00001 -0.00016 0.00051 0.00035 1.05902 D52 -3.09375 0.00001 -0.00016 0.00030 0.00014 -3.09361 D53 1.11002 0.00000 -0.00008 0.00211 0.00202 1.11204 D54 -2.04317 0.00000 -0.00006 0.00259 0.00252 -2.04065 D55 -3.10933 0.00000 -0.00010 0.00193 0.00183 -3.10749 D56 0.02066 0.00000 -0.00008 0.00241 0.00233 0.02300 D57 -1.06195 0.00000 -0.00013 0.00197 0.00184 -1.06011 D58 2.06804 0.00001 -0.00011 0.00245 0.00234 2.07038 D59 3.13071 0.00000 0.00002 0.00055 0.00057 3.13128 D60 -0.01015 0.00000 0.00002 0.00050 0.00052 -0.00963 D61 0.00013 0.00000 0.00001 0.00009 0.00010 0.00023 D62 -3.14073 0.00000 0.00001 0.00004 0.00005 -3.14068 D63 -3.12861 0.00000 -0.00002 -0.00057 -0.00059 -3.12921 D64 0.01143 0.00000 -0.00002 -0.00054 -0.00056 0.01087 D65 0.00171 0.00000 -0.00001 -0.00010 -0.00011 0.00161 D66 -3.14142 0.00000 -0.00001 -0.00007 -0.00008 -3.14150 D67 -0.00163 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D68 3.14116 0.00000 0.00000 -0.00005 -0.00006 3.14111 D69 3.13923 0.00000 0.00000 0.00002 0.00002 3.13926 D70 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00116 D71 0.00130 0.00000 0.00000 -0.00003 -0.00003 0.00126 D72 -3.14027 0.00000 0.00000 -0.00001 -0.00001 -3.14029 D73 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D74 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D75 0.00051 0.00000 0.00000 0.00003 0.00003 0.00054 D76 -3.14128 0.00000 0.00000 0.00006 0.00006 -3.14122 D77 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 D78 0.00029 0.00000 0.00000 0.00004 0.00004 0.00034 D79 -0.00206 0.00000 0.00000 0.00004 0.00004 -0.00202 D80 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D81 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D82 -0.00033 0.00000 0.00000 -0.00002 -0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007307 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-1.112154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098052 0.423999 -0.049994 2 6 0 0.957236 -0.278148 0.704184 3 6 0 1.934559 0.185854 1.768896 4 1 0 2.656361 0.892341 1.329305 5 6 0 2.821350 -1.022394 2.184998 6 1 0 3.349034 -1.431234 1.314030 7 1 0 3.573549 -0.736488 2.927000 8 1 0 2.223116 -1.836498 2.612036 9 14 0 1.136503 0.915905 3.363808 10 6 0 0.072259 -0.425059 4.174024 11 1 0 -0.426093 -0.044091 5.073363 12 1 0 -0.709372 -0.751636 3.477926 13 1 0 0.648458 -1.310948 4.462872 14 6 0 0.041148 2.435518 3.087306 15 1 0 -0.331201 2.783252 4.058852 16 1 0 0.578640 3.271126 2.625838 17 1 0 -0.825561 2.203184 2.460615 18 6 0 2.545599 1.428451 4.527254 19 6 0 3.444369 2.445609 4.151160 20 6 0 4.482148 2.851870 4.990449 21 6 0 4.646972 2.246950 6.238440 22 6 0 3.770498 1.237019 6.636199 23 6 0 2.735538 0.835262 5.788232 24 1 0 2.065187 0.045643 6.119900 25 1 0 3.891798 0.761265 7.606382 26 1 0 5.453610 2.561498 6.895823 27 1 0 5.161078 3.639641 4.673059 28 1 0 3.335374 2.934151 3.183926 29 6 0 0.041495 1.914032 -0.241772 30 1 0 0.198131 2.164293 -1.300277 31 1 0 -0.939221 2.325699 0.031618 32 1 0 0.801271 2.440431 0.341178 33 1 0 -0.573463 -0.145729 -0.693636 34 1 0 0.856163 -1.364123 0.648464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341639 0.000000 3 C 2.595734 1.517916 0.000000 4 H 2.943935 2.155886 1.101528 0.000000 5 C 3.808359 2.494320 1.555443 2.103721 0.000000 6 H 3.983885 2.724374 2.196045 2.424671 1.097354 7 H 4.721049 3.463536 2.208666 2.459054 1.094584 8 H 4.088050 2.769622 2.209990 3.046254 1.096818 9 Si 3.601999 2.920873 1.927074 2.539631 2.825829 10 C 4.308583 3.583930 3.102582 4.062702 3.445364 11 H 5.171327 4.588911 4.067561 4.939271 4.454842 12 H 3.805294 3.270384 3.284819 4.318262 3.769744 13 H 4.866102 3.910212 3.339458 4.324974 3.161239 14 C 3.727210 3.725919 3.222453 3.508747 4.527786 15 H 4.757409 4.720809 4.138121 4.466710 5.285154 16 H 3.936644 4.053817 3.477322 3.414167 4.863990 17 H 3.212743 3.524262 3.488031 3.888695 4.876503 18 C 5.286834 4.477862 3.086415 3.244466 3.401301 19 C 5.738854 5.048398 3.614029 3.316092 4.034971 20 C 7.107807 6.371349 4.896556 4.536213 5.063471 21 C 7.972466 7.114651 5.619797 5.467824 5.518324 22 C 7.671574 6.737876 5.307190 5.433528 5.081242 23 C 6.419529 5.499962 4.149501 4.459995 4.054818 24 H 6.486938 5.537361 4.355222 4.900631 4.146799 25 H 8.551394 7.571814 6.183698 6.398842 5.806781 26 H 9.027473 8.161945 6.656785 6.449559 6.478036 27 H 7.634252 6.983790 5.547362 5.000195 5.779216 28 H 5.219134 4.703565 3.393779 2.840716 4.112947 29 C 1.503388 2.557160 3.257772 3.217089 4.715868 30 H 2.145191 3.249558 4.043418 3.817782 5.402166 31 H 2.167731 3.290732 3.981920 4.082490 5.476192 32 H 2.171066 2.747139 2.899283 2.610429 4.412658 33 H 1.090779 2.077132 3.530466 3.949892 4.536500 34 H 2.063966 1.092090 2.195617 2.965786 2.517871 6 7 8 9 10 6 H 0.000000 7 H 1.770523 0.000000 8 H 1.765432 1.769998 0.000000 9 Si 3.821773 2.976643 3.053132 0.000000 10 C 4.464214 3.729757 3.009676 1.894004 0.000000 11 H 5.505301 4.591669 4.035984 2.507165 1.096496 12 H 4.649189 4.318236 3.244407 2.490174 1.096427 13 H 4.150034 3.353366 2.486231 2.530811 1.095554 14 C 5.388728 4.750282 4.820476 1.893536 3.060200 15 H 6.232180 5.377428 5.473564 2.474717 3.235631 16 H 5.613208 5.012100 5.365847 2.530390 4.039193 17 H 5.652512 5.311436 5.063239 2.514465 3.263359 18 C 4.375856 2.881745 3.798941 1.897858 3.110898 19 C 4.805030 3.411891 4.711348 2.878570 4.428587 20 C 5.757169 4.237888 5.721964 4.193717 5.554452 21 C 6.281998 4.584624 5.974984 4.728486 5.685899 22 C 5.968475 4.206148 5.294788 4.213026 4.743604 23 C 5.052907 3.370358 4.181997 2.905383 3.359633 24 H 5.189009 3.616835 3.984031 3.035763 2.824846 25 H 6.685457 4.923531 5.871657 5.061126 5.270419 26 H 7.178270 5.492075 6.937527 5.815541 6.729535 27 H 6.346680 4.971868 6.547330 5.032899 6.531990 28 H 4.749030 3.687321 4.931863 2.990102 4.786702 29 C 4.954911 5.435235 5.193281 3.898141 4.997154 30 H 5.448908 6.138228 5.950890 4.918607 6.057108 31 H 5.843651 6.174571 5.829479 4.171287 5.074376 32 H 4.735750 4.946192 5.046837 3.401889 4.840785 33 H 4.590123 5.536760 4.648336 4.529228 4.918241 34 H 2.581063 3.601366 2.438712 3.556714 3.731745 11 12 13 14 15 11 H 0.000000 12 H 1.768131 0.000000 13 H 1.769827 1.768235 0.000000 14 C 3.211105 3.297547 4.036957 0.000000 15 H 3.005346 3.602210 4.229118 1.097025 0.000000 16 H 4.241524 4.309018 4.937101 1.095486 1.766171 17 H 3.469333 3.127200 4.304752 1.094488 1.770658 18 C 3.361186 4.055701 3.332806 3.059398 3.214167 19 C 4.693564 5.284807 4.693187 3.565642 3.791761 20 C 5.699500 6.498066 5.683711 4.849514 4.903153 21 C 5.687026 6.730704 5.639095 5.583800 5.460808 22 C 4.657797 5.830838 4.578495 5.285745 5.085026 23 C 3.358602 4.441077 3.273942 4.137095 4.023718 24 H 2.703659 3.913293 2.567723 4.359457 4.181519 25 H 5.070401 6.364258 4.969403 6.168685 5.874276 26 H 6.684412 7.787247 6.633594 6.619322 6.446830 27 H 6.704222 7.427909 6.701958 5.493469 5.592475 28 H 5.156408 5.480094 5.184216 3.333151 3.772538 29 C 5.683620 4.637427 5.736077 3.369674 4.403386 30 H 6.774208 5.670751 6.744923 4.398760 5.420661 31 H 5.594497 4.625998 5.948273 3.210983 4.098494 32 H 5.483871 4.723401 5.575353 2.849391 3.901425 33 H 5.769777 4.217525 5.425902 4.619102 5.587823 34 H 4.792327 3.291184 3.820429 4.587970 5.499209 16 17 18 19 20 16 H 0.000000 17 H 1.771886 0.000000 18 C 3.298448 4.029383 0.000000 19 C 3.349700 4.598806 1.408490 0.000000 20 C 4.583070 5.915457 2.447630 1.395149 0.000000 21 C 5.536348 6.649999 2.830877 2.417117 1.396630 22 C 5.514394 6.284324 2.446359 2.782529 2.413024 23 C 4.537221 5.062180 1.406419 2.403261 2.784567 24 H 4.982171 5.138265 2.163209 3.396751 3.871986 25 H 6.487082 7.128220 3.426137 3.869853 3.400331 26 H 6.519331 7.695937 3.917963 3.403476 2.158357 27 H 5.032460 6.542030 3.428023 2.155268 1.087320 28 H 2.832772 4.286126 2.166890 1.089081 2.141352 29 C 3.217672 2.852769 5.408321 5.582112 6.926404 30 H 4.096858 3.897918 6.325519 6.351013 7.641911 31 H 3.150827 2.434740 5.758453 6.016716 7.366010 32 H 2.441165 2.682327 4.646506 4.637021 5.944229 33 H 4.901137 3.940844 6.282061 6.806619 8.176407 34 H 5.047034 4.340250 5.069288 5.786342 7.055154 21 22 23 24 25 21 C 0.000000 22 C 1.395128 0.000000 23 C 2.418498 1.396997 0.000000 24 H 3.394911 2.143368 1.087599 0.000000 25 H 2.156111 1.087340 2.155941 2.461351 0.000000 26 H 1.087087 2.157432 3.405079 4.291036 2.486964 27 H 2.157384 3.400033 3.871872 4.959305 4.301221 28 H 3.394494 3.871406 3.398169 4.310081 4.958746 29 C 7.957034 7.853044 6.691977 6.932321 8.817438 30 H 8.753928 8.752674 7.645372 7.939370 9.743728 31 H 8.350832 8.184569 6.990269 7.161865 9.119388 32 H 7.043049 7.063413 5.999029 6.381702 8.071811 33 H 9.001752 8.631830 7.343463 7.309129 9.468447 34 H 7.658845 7.149284 5.898013 5.778044 7.883208 26 27 28 29 30 26 H 0.000000 27 H 2.487699 0.000000 28 H 4.289985 2.459355 0.000000 29 C 8.980838 7.303657 4.860626 0.000000 30 H 9.744428 7.904950 5.526577 1.098908 0.000000 31 H 9.383027 7.777086 5.345973 1.098187 1.758854 32 H 8.038799 6.261885 3.840137 1.092788 1.770425 33 H 10.062533 8.718681 6.308737 2.196582 2.509895 34 H 8.693475 7.730932 5.572272 3.493208 4.084154 31 32 33 34 31 H 0.000000 32 H 1.771526 0.000000 33 H 2.601486 3.106277 0.000000 34 H 4.149541 3.817338 2.308581 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0933995 0.3403719 0.3303052 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8543274633 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000191 0.000019 0.000065 Rot= 1.000000 0.000000 -0.000018 -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) = -796.934420707 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 0.006419276 0.001041171 -0.006350125 2 6 -0.011437697 0.000039717 0.010479811 3 6 0.010467897 -0.007918236 -0.006158197 4 1 -0.005458023 0.006842192 0.002026198 5 6 0.000001509 0.000008309 -0.000007355 6 1 0.000002075 0.000006380 -0.000008709 7 1 0.000001848 0.000001353 -0.000007802 8 1 0.000003942 0.000000978 -0.000005693 9 14 -0.000002207 0.000000805 -0.000001077 10 6 0.000004301 -0.000000461 -0.000004746 11 1 0.000005545 -0.000010040 0.000003482 12 1 0.000003373 -0.000006358 0.000003580 13 1 0.000007782 -0.000004578 0.000001073 14 6 0.000000266 -0.000016435 0.000014751 15 1 -0.000000546 -0.000003532 0.000007185 16 1 -0.000006250 0.000001132 0.000003299 17 1 -0.000005198 0.000002031 0.000004231 18 6 -0.000000393 0.000000735 -0.000001721 19 6 -0.000000481 -0.000000274 0.000000774 20 6 -0.000001303 0.000003301 -0.000001352 21 6 0.000003898 -0.000002944 -0.000001088 22 6 0.000006836 -0.000000073 -0.000003082 23 6 0.000005205 -0.000001768 -0.000002592 24 1 0.000006304 -0.000005270 -0.000003955 25 1 0.000008413 -0.000004009 -0.000004001 26 1 0.000003280 -0.000000022 -0.000003161 27 1 -0.000003210 0.000004031 -0.000001656 28 1 -0.000003734 0.000003600 0.000001224 29 6 -0.000003956 0.000004198 0.000006832 30 1 -0.000010300 0.000005741 0.000004370 31 1 -0.000009565 -0.000000135 0.000006391 32 1 -0.000006367 0.000003491 0.000003421 33 1 -0.000002643 0.000002799 0.000002055 34 1 0.000000120 0.000002171 -0.000002364 ------------------------------------------------------------------- Cartesian Forces: Max 0.011437697 RMS 0.002453841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006899592 RMS 0.000830443 Search for a local minimum. Step number 5 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 5 DE= -1.18D-07 DEPred=-1.11D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.73D-03 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00057 0.00085 0.00148 0.00237 0.00299 Eigenvalues --- 0.00385 0.01202 0.01230 0.01854 0.02016 Eigenvalues --- 0.02059 0.02142 0.02177 0.02295 0.02400 Eigenvalues --- 0.02412 0.02518 0.02591 0.02945 0.03060 Eigenvalues --- 0.03347 0.03629 0.03922 0.04418 0.04578 Eigenvalues --- 0.04866 0.05216 0.05334 0.05440 0.05490 Eigenvalues --- 0.06685 0.06893 0.08293 0.08842 0.11197 Eigenvalues --- 0.11896 0.12313 0.12771 0.13116 0.13346 Eigenvalues --- 0.13432 0.13818 0.14260 0.14308 0.14567 Eigenvalues --- 0.15012 0.15511 0.15632 0.15910 0.16006 Eigenvalues --- 0.16038 0.16088 0.16378 0.16827 0.16967 Eigenvalues --- 0.17070 0.18652 0.19669 0.19879 0.20087 Eigenvalues --- 0.21098 0.21775 0.21976 0.23348 0.27518 Eigenvalues --- 0.30637 0.32507 0.33407 0.33575 0.33825 Eigenvalues --- 0.33916 0.33978 0.34065 0.34115 0.34258 Eigenvalues --- 0.34287 0.34330 0.34498 0.34599 0.34724 Eigenvalues --- 0.34832 0.35044 0.35116 0.35132 0.35159 Eigenvalues --- 0.35205 0.35249 0.35306 0.38782 0.41520 Eigenvalues --- 0.41755 0.45539 0.45799 0.46728 0.60173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.83681776D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10658 -0.08782 -0.01178 -0.00698 Iteration 1 RMS(Cart)= 0.00093202 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53533 0.00000 0.00000 0.00000 0.00000 2.53533 R2 2.84099 0.00000 0.00000 0.00001 0.00001 2.84100 R3 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R4 2.86845 0.00000 0.00000 -0.00001 -0.00001 2.86843 R5 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R6 2.08159 0.00000 0.00000 0.00001 0.00001 2.08159 R7 2.93936 0.00000 0.00000 -0.00001 -0.00001 2.93935 R8 3.64164 0.00001 0.00000 0.00001 0.00002 3.64166 R9 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R10 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R11 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R12 3.57915 0.00000 0.00000 0.00001 0.00001 3.57916 R13 3.57826 0.00000 0.00000 -0.00002 -0.00002 3.57824 R14 3.58643 0.00000 0.00000 0.00000 0.00000 3.58643 R15 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R16 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R17 2.07030 0.00000 0.00000 0.00000 0.00000 2.07030 R18 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 R19 2.07017 0.00000 -0.00001 0.00001 0.00000 2.07017 R20 2.06828 0.00000 0.00000 0.00000 0.00001 2.06829 R21 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R22 2.65775 0.00000 0.00000 0.00000 0.00000 2.65774 R23 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R24 2.05806 0.00000 0.00000 0.00000 0.00000 2.05806 R25 2.63925 0.00000 0.00000 0.00000 0.00001 2.63925 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63640 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 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R33 2.07527 0.00000 0.00000 0.00000 0.00000 2.07528 R34 2.06507 0.00000 0.00000 0.00000 0.00000 2.06508 A1 2.23255 0.00000 0.00000 -0.00003 -0.00003 2.23252 A2 2.04047 0.00000 0.00000 0.00001 0.00001 2.04048 A3 2.00341 0.00000 0.00000 0.00001 0.00001 2.00342 A4 2.27397 0.00013 0.00000 -0.00005 -0.00005 2.27392 A5 2.01803 0.00041 0.00000 0.00002 0.00003 2.01805 A6 1.98160 -0.00011 0.00000 0.00002 0.00002 1.98163 A7 1.91563 0.00011 0.00000 0.00001 0.00001 1.91563 A8 1.89364 0.00093 0.00000 -0.00002 -0.00002 1.89363 A9 2.01495 -0.00069 0.00003 0.00005 0.00007 2.01502 A10 1.80429 0.00238 0.00001 -0.00003 -0.00002 1.80427 A11 1.93765 -0.00211 -0.00003 -0.00002 -0.00005 1.93759 A12 1.88491 -0.00021 -0.00001 0.00001 0.00000 1.88492 A13 1.92969 0.00000 0.00000 -0.00001 -0.00002 1.92967 A14 1.95006 0.00000 0.00001 0.00002 0.00003 1.95009 A15 1.94955 0.00000 -0.00001 0.00000 -0.00001 1.94954 A16 1.88063 0.00000 0.00000 -0.00001 -0.00001 1.88061 A17 1.87000 0.00000 0.00000 0.00000 0.00000 1.87001 A18 1.88048 0.00000 0.00000 0.00000 0.00000 1.88049 A19 1.89497 0.00000 -0.00001 0.00003 0.00002 1.89499 A20 2.00726 0.00000 0.00000 0.00006 0.00005 2.00731 A21 1.87780 0.00000 -0.00001 0.00001 0.00000 1.87780 A22 1.88138 0.00000 -0.00001 0.00001 0.00000 1.88138 A23 1.92427 0.00000 -0.00002 -0.00004 -0.00006 1.92421 A24 1.87788 0.00000 0.00006 -0.00007 -0.00002 1.87786 A25 1.93934 0.00000 0.00000 -0.00003 -0.00003 1.93931 A26 1.91757 0.00000 0.00001 0.00006 0.00007 1.91764 A27 1.97117 0.00000 -0.00001 0.00000 0.00000 1.97117 A28 1.87571 0.00000 0.00000 -0.00001 0.00000 1.87570 A29 1.87941 0.00000 0.00000 -0.00003 -0.00003 1.87938 A30 1.87704 0.00000 0.00000 0.00000 0.00000 1.87703 A31 1.89801 0.00000 0.00001 -0.00002 -0.00001 1.89800 A32 1.97125 0.00000 0.00004 -0.00001 0.00003 1.97127 A33 1.95124 0.00001 -0.00005 0.00009 0.00004 1.95128 A34 1.87320 0.00000 0.00001 -0.00003 -0.00002 1.87318 A35 1.88137 0.00000 0.00000 0.00001 0.00001 1.88138 A36 1.88520 -0.00001 -0.00001 -0.00004 -0.00005 1.88515 A37 2.10031 0.00000 0.00001 0.00001 0.00002 2.10033 A38 2.13649 0.00000 -0.00001 0.00000 -0.00001 2.13648 A39 2.04633 0.00000 0.00000 -0.00001 -0.00001 2.04633 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09120 0.00000 0.00000 0.00000 0.00000 2.09121 A42 2.06928 0.00000 0.00000 0.00000 0.00000 2.06927 A43 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A44 2.09421 0.00000 0.00000 -0.00001 -0.00001 2.09420 A45 2.09549 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08767 0.00000 0.00000 0.00000 0.00000 2.08766 A47 2.09741 0.00000 0.00000 0.00001 0.00001 2.09741 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A49 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12114 0.00000 0.00000 0.00001 0.00001 2.12115 A53 2.09024 0.00000 0.00000 -0.00001 -0.00002 2.09022 A54 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 A55 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A56 1.95343 0.00000 0.00000 0.00000 0.00000 1.95343 A57 1.96408 0.00000 0.00000 0.00001 0.00001 1.96409 A58 1.85638 0.00000 0.00000 -0.00001 -0.00001 1.85637 A59 1.88077 0.00000 0.00000 -0.00001 -0.00001 1.88077 A60 1.88338 0.00000 0.00000 0.00000 0.00000 1.88339 D1 0.22484 -0.00175 -0.00001 0.00004 0.00003 0.22487 D2 -3.07660 0.00175 0.00002 0.00002 0.00004 -3.07656 D3 -3.04882 -0.00175 -0.00002 -0.00002 -0.00004 -3.04886 D4 -0.06708 0.00175 0.00002 -0.00004 -0.00002 -0.06710 D5 2.07573 0.00000 -0.00007 0.00001 -0.00006 2.07568 D6 -2.14692 0.00000 -0.00007 0.00000 -0.00007 -2.14699 D7 -0.02238 0.00000 -0.00007 0.00001 -0.00006 -0.02244 D8 -0.93615 0.00000 -0.00006 0.00007 0.00000 -0.93614 D9 1.12438 0.00000 -0.00006 0.00006 -0.00001 1.12437 D10 -3.03426 0.00000 -0.00006 0.00007 0.00000 -3.03426 D11 -1.04719 0.00690 0.00000 0.00000 0.00000 -1.04719 D12 -3.00715 0.00354 -0.00001 0.00005 0.00004 -3.00712 D13 1.15836 0.00358 -0.00002 0.00002 -0.00001 1.15836 D14 2.25158 0.00342 -0.00003 0.00002 -0.00001 2.25157 D15 0.29163 0.00006 -0.00004 0.00006 0.00002 0.29165 D16 -1.82605 0.00010 -0.00005 0.00003 -0.00002 -1.82606 D17 1.00975 0.00070 0.00003 0.00016 0.00019 1.00994 D18 3.10422 0.00070 0.00003 0.00015 0.00018 3.10441 D19 -1.07099 0.00070 0.00004 0.00017 0.00020 -1.07079 D20 -1.02330 -0.00101 0.00003 0.00017 0.00020 -1.02310 D21 1.07118 -0.00101 0.00003 0.00016 0.00020 1.07137 D22 -3.10404 -0.00101 0.00004 0.00018 0.00022 -3.10382 D23 -3.07764 0.00031 0.00006 0.00021 0.00027 -3.07736 D24 -0.98316 0.00031 0.00006 0.00020 0.00027 -0.98289 D25 1.12481 0.00031 0.00007 0.00022 0.00029 1.12510 D26 1.06458 0.00094 0.00031 0.00031 0.00062 1.06520 D27 -1.04431 0.00093 0.00034 0.00024 0.00058 -1.04374 D28 -3.13615 0.00094 0.00028 0.00029 0.00056 -3.13559 D29 -3.02429 -0.00128 0.00030 0.00034 0.00064 -3.02365 D30 1.15000 -0.00129 0.00034 0.00026 0.00060 1.15060 D31 -0.94184 -0.00128 0.00027 0.00031 0.00059 -0.94126 D32 -1.05779 0.00035 0.00029 0.00030 0.00059 -1.05720 D33 3.11650 0.00035 0.00032 0.00022 0.00055 3.11705 D34 1.02466 0.00035 0.00026 0.00027 0.00053 1.02519 D35 -3.11341 0.00000 0.00011 -0.00004 0.00007 -3.11333 D36 -1.03997 0.00000 0.00012 -0.00002 0.00009 -1.03988 D37 1.05563 0.00000 0.00011 0.00002 0.00013 1.05576 D38 -0.92850 0.00000 0.00008 0.00006 0.00014 -0.92836 D39 1.14494 0.00000 0.00009 0.00007 0.00016 1.14510 D40 -3.04266 0.00000 0.00009 0.00012 0.00021 -3.04245 D41 1.11671 0.00000 0.00013 -0.00004 0.00009 1.11680 D42 -3.09304 0.00000 0.00014 -0.00003 0.00011 -3.09293 D43 -0.99745 0.00000 0.00014 0.00001 0.00015 -0.99729 D44 -3.11017 0.00000 -0.00021 0.00005 -0.00016 -3.11032 D45 -1.03278 0.00000 -0.00017 0.00000 -0.00017 -1.03295 D46 1.09778 0.00000 -0.00019 0.00000 -0.00019 1.09759 D47 1.05671 0.00000 -0.00018 -0.00003 -0.00021 1.05650 D48 3.13410 0.00000 -0.00013 -0.00009 -0.00023 3.13387 D49 -1.01853 0.00000 -0.00016 -0.00009 -0.00024 -1.01878 D50 -1.01837 0.00000 -0.00018 0.00005 -0.00013 -1.01850 D51 1.05902 0.00000 -0.00014 -0.00001 -0.00015 1.05887 D52 -3.09361 0.00000 -0.00016 0.00000 -0.00016 -3.09378 D53 1.11204 0.00000 0.00032 0.00069 0.00101 1.11305 D54 -2.04065 0.00000 0.00039 0.00068 0.00107 -2.03958 D55 -3.10749 0.00000 0.00029 0.00071 0.00100 -3.10650 D56 0.02300 0.00000 0.00036 0.00070 0.00106 0.02405 D57 -1.06011 0.00000 0.00029 0.00066 0.00095 -1.05916 D58 2.07038 0.00000 0.00037 0.00065 0.00101 2.07139 D59 3.13128 0.00000 0.00008 -0.00003 0.00005 3.13134 D60 -0.00963 0.00000 0.00008 0.00002 0.00010 -0.00953 D61 0.00023 0.00000 0.00001 -0.00002 0.00000 0.00023 D62 -3.14068 0.00000 0.00001 0.00003 0.00004 -3.14064 D63 -3.12921 0.00000 -0.00008 0.00001 -0.00007 -3.12928 D64 0.01087 0.00000 -0.00008 0.00001 -0.00008 0.01079 D65 0.00161 0.00000 -0.00001 0.00000 -0.00001 0.00160 D66 -3.14150 0.00000 -0.00001 0.00000 -0.00002 -3.14152 D67 -0.00167 0.00000 -0.00001 0.00003 0.00002 -0.00164 D68 3.14111 0.00000 -0.00001 0.00003 0.00002 3.14113 D69 3.13926 0.00000 0.00000 -0.00002 -0.00002 3.13923 D70 -0.00116 0.00000 0.00000 -0.00002 -0.00002 -0.00118 D71 0.00126 0.00000 0.00000 -0.00002 -0.00003 0.00124 D72 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D73 -3.14151 0.00000 0.00000 -0.00002 -0.00003 -3.14154 D74 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D75 0.00054 0.00000 0.00000 0.00001 0.00001 0.00056 D76 -3.14122 0.00000 0.00001 0.00002 0.00002 -3.14119 D77 -3.14109 0.00000 0.00000 -0.00002 -0.00001 -3.14111 D78 0.00034 0.00000 0.00001 -0.00001 0.00000 0.00033 D79 -0.00202 0.00000 0.00000 0.00000 0.00001 -0.00201 D80 3.14107 0.00000 0.00000 0.00001 0.00001 3.14109 D81 3.13974 0.00000 0.00000 -0.00001 0.00000 3.13974 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003152 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-3.321448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098372 0.424384 -0.050175 2 6 0 0.957082 -0.278192 0.704145 3 6 0 1.934353 0.185380 1.769082 4 1 0 2.656546 0.891589 1.329677 5 6 0 2.820576 -1.023240 2.185292 6 1 0 3.348423 -1.432102 1.314431 7 1 0 3.572626 -0.737751 2.927607 8 1 0 2.221903 -1.837211 2.611966 9 14 0 1.136366 0.915750 3.363894 10 6 0 0.072269 -0.425081 4.174533 11 1 0 -0.426075 -0.043871 5.073775 12 1 0 -0.709369 -0.751992 3.478598 13 1 0 0.648573 -1.310809 4.463671 14 6 0 0.040931 2.435261 3.087232 15 1 0 -0.331467 2.783045 4.058742 16 1 0 0.578367 3.270885 2.625726 17 1 0 -0.825741 2.202866 2.460506 18 6 0 2.545515 1.428571 4.527159 19 6 0 3.443521 2.446503 4.151340 20 6 0 4.481346 2.852918 4.990498 21 6 0 4.647007 2.247355 6.238069 22 6 0 3.771297 1.236655 6.635552 23 6 0 2.736276 0.834766 5.787721 24 1 0 2.066516 0.044550 6.119159 25 1 0 3.893234 0.760410 7.605413 26 1 0 5.453682 2.562017 6.895352 27 1 0 5.159658 3.641308 4.673330 28 1 0 3.333859 2.935573 3.184447 29 6 0 0.042575 1.914461 -0.241870 30 1 0 0.199608 2.164717 -1.300318 31 1 0 -0.938023 2.326571 0.031280 32 1 0 0.802446 2.440472 0.341310 33 1 0 -0.573237 -0.144991 -0.694028 34 1 0 0.855569 -1.364123 0.648344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341639 0.000000 3 C 2.595698 1.517910 0.000000 4 H 2.943897 2.155889 1.101531 0.000000 5 C 3.808323 2.494295 1.555437 2.103699 0.000000 6 H 3.983908 2.724421 2.196030 2.424554 1.097356 7 H 4.721036 3.463531 2.208684 2.459131 1.094584 8 H 4.087932 2.769493 2.209980 3.046231 1.096818 9 Si 3.602047 2.920943 1.927083 2.539600 2.825836 10 C 4.309342 3.584420 3.102614 4.062673 3.445006 11 H 5.171960 4.589302 4.067575 4.939221 4.454575 12 H 3.806382 3.270953 3.284871 4.318403 3.769181 13 H 4.867075 3.910948 3.339554 4.324861 3.160902 14 C 3.726962 3.725757 3.222503 3.509041 4.527819 15 H 4.757230 4.720683 4.138157 4.466947 5.285167 16 H 3.936167 4.053622 3.477482 3.414619 4.864257 17 H 3.212554 3.524048 3.488042 3.889029 4.876385 18 C 5.286670 4.477901 3.086426 3.244159 3.401672 19 C 5.738616 5.048713 3.614612 3.316455 4.036400 20 C 7.107504 6.371586 4.896983 4.536332 5.064773 21 C 7.972159 7.114651 5.619793 5.467390 5.518845 22 C 7.671317 6.737668 5.306794 5.432683 5.080926 23 C 6.419344 5.499723 4.149004 4.459118 4.054231 24 H 6.486798 5.536911 4.354362 4.899464 4.145370 25 H 8.551136 7.571472 6.183092 6.397771 5.806007 26 H 9.027135 8.161939 6.656780 6.449111 6.478578 27 H 7.633919 6.984165 5.548034 5.000654 5.780973 28 H 5.218930 4.704175 3.394913 2.841971 4.115090 29 C 1.503392 2.557146 3.257679 3.216967 4.715771 30 H 2.145195 3.249529 4.043307 3.817627 5.402038 31 H 2.167733 3.290739 3.981859 4.082393 5.476136 32 H 2.171080 2.747125 2.899170 2.610286 4.412529 33 H 1.090777 2.077139 3.530449 3.949858 4.536494 34 H 2.063985 1.092091 2.195630 2.965800 2.517869 6 7 8 9 10 6 H 0.000000 7 H 1.770516 0.000000 8 H 1.765435 1.769999 0.000000 9 Si 3.821767 2.976537 3.053290 0.000000 10 C 4.464019 3.728952 3.009427 1.894008 0.000000 11 H 5.505151 4.590982 4.035883 2.507147 1.096496 12 H 4.648854 4.317323 3.243625 2.490233 1.096428 13 H 4.149894 3.352309 2.486217 2.530814 1.095555 14 C 5.388768 4.750405 4.820428 1.893524 3.060190 15 H 6.232198 5.377491 5.473538 2.474699 3.235503 16 H 5.613448 5.012572 5.366008 2.530399 4.039196 17 H 5.652444 5.311407 5.062933 2.514486 3.263498 18 C 4.376041 2.882095 3.799739 1.897859 3.110838 19 C 4.806316 3.413747 4.712985 2.878583 4.428530 20 C 5.758331 4.239598 5.723618 4.193726 5.554370 21 C 6.282272 4.585228 5.976072 4.728494 5.685800 22 C 5.967865 4.205545 5.295141 4.213026 4.743500 23 C 5.052103 3.369354 4.182040 2.905375 3.359542 24 H 5.187408 3.614743 3.983161 3.035729 2.824738 25 H 6.684339 4.922312 5.871584 5.061120 5.270304 26 H 7.178564 5.492708 6.938660 5.815548 6.729429 27 H 6.348407 4.974171 6.549336 5.032908 6.531910 28 H 4.751185 3.690025 4.933928 2.990127 4.786673 29 C 4.954814 5.435170 5.193158 3.898120 4.997895 30 H 5.448766 6.138152 5.950719 4.918568 6.057826 31 H 5.843605 6.174522 5.829421 4.171309 5.075315 32 H 4.735587 4.946102 5.046712 3.401807 4.841296 33 H 4.590205 5.536766 4.648226 4.529310 4.919147 34 H 2.581204 3.601358 2.438542 3.556807 3.732206 11 12 13 14 15 11 H 0.000000 12 H 1.768129 0.000000 13 H 1.769809 1.768234 0.000000 14 C 3.211003 3.297681 4.036935 0.000000 15 H 3.005112 3.602202 4.228957 1.097025 0.000000 16 H 4.241398 4.309199 4.937094 1.095488 1.766160 17 H 3.469400 3.127498 4.304902 1.094492 1.770669 18 C 3.361133 4.055688 3.332660 3.059371 3.214193 19 C 4.693253 5.284832 4.693259 3.565118 3.791091 20 C 5.699219 6.498056 5.683688 4.849138 4.902674 21 C 5.686955 6.730641 5.638838 5.583817 5.460919 22 C 4.657985 5.830733 4.577996 5.286101 5.085661 23 C 3.358896 4.440982 3.273393 4.137524 4.024450 24 H 2.704377 3.913129 2.566749 4.360168 4.182701 25 H 5.070748 6.364112 4.968734 6.169224 5.875205 26 H 6.684335 7.787173 6.633319 6.619344 6.446949 27 H 6.703828 7.427917 6.702038 5.492870 5.591671 28 H 5.155943 5.480178 5.184490 3.332137 3.771243 29 C 5.684257 4.638672 5.736873 3.369593 4.403363 30 H 6.774836 5.671989 6.745696 4.398747 5.420691 31 H 5.595341 4.627508 5.949278 3.210764 4.098380 32 H 5.484291 4.724403 5.575808 2.849565 3.901591 33 H 5.770566 4.218742 5.427136 4.618747 5.587545 34 H 4.792714 3.291515 3.821309 4.587715 5.498987 16 17 18 19 20 16 H 0.000000 17 H 1.771858 0.000000 18 C 3.298369 4.029386 0.000000 19 C 3.349062 4.598356 1.408489 0.000000 20 C 4.582585 5.915115 2.447629 1.395148 0.000000 21 C 5.536287 6.650032 2.830882 2.417121 1.396633 22 C 5.514672 6.284690 2.446364 2.782531 2.413022 23 C 4.537561 5.062610 1.406418 2.403255 2.784559 24 H 4.982760 5.138990 2.163196 3.396738 3.871977 25 H 6.487536 7.128778 3.426140 3.869854 3.400331 26 H 6.519271 7.695973 3.917968 3.403482 2.158363 27 H 5.031712 6.541460 3.428020 2.155263 1.087319 28 H 2.831491 4.285233 2.166891 1.089081 2.141349 29 C 3.217152 2.853067 5.407812 5.581201 6.925392 30 H 4.096448 3.898281 6.324925 6.350036 7.640763 31 H 3.149970 2.434964 5.757982 6.015580 7.364810 32 H 2.440974 2.682991 4.645811 4.635908 5.943009 33 H 4.900527 3.940467 6.281998 6.806451 8.176191 34 H 5.046799 4.339833 5.069542 5.786998 7.055776 21 22 23 24 25 21 C 0.000000 22 C 1.395125 0.000000 23 C 2.418494 1.396998 0.000000 24 H 3.394911 2.143375 1.087598 0.000000 25 H 2.156110 1.087341 2.155942 2.461362 0.000000 26 H 1.087086 2.157429 3.405075 4.291038 2.486961 27 H 2.157389 3.400032 3.871864 4.959296 4.301223 28 H 3.394496 3.871407 3.398165 4.310070 4.958747 29 C 7.956207 7.852498 6.691617 6.932214 8.816988 30 H 8.752912 8.751931 7.644851 7.939086 9.743049 31 H 8.350033 8.184254 6.990176 7.162202 9.119287 32 H 7.041996 7.062629 5.998448 6.381367 8.071107 33 H 9.001569 8.631724 7.343423 7.309154 9.468360 34 H 7.659165 7.149278 5.897912 5.777592 7.883011 26 27 28 29 30 26 H 0.000000 27 H 2.487710 0.000000 28 H 4.289989 2.459344 0.000000 29 C 8.979941 7.302447 4.859514 0.000000 30 H 9.743313 7.903600 5.525475 1.098908 0.000000 31 H 9.382153 7.775530 5.344373 1.098189 1.758851 32 H 8.037675 6.260487 3.838829 1.092791 1.770423 33 H 10.062322 8.718410 6.308553 2.196591 2.509906 34 H 8.693809 7.731755 5.573251 3.493215 4.084149 31 32 33 34 31 H 0.000000 32 H 1.771532 0.000000 33 H 2.601492 3.106292 0.000000 34 H 4.149574 3.817333 2.308621 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0931842 0.3404181 0.3302975 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8532667745 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000055 -0.000095 0.000001 Rot= 1.000000 0.000001 -0.000006 -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) = -796.934420742 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 0.006426498 0.001040031 -0.006350481 2 6 -0.011443823 0.000048523 0.010477708 3 6 0.010468293 -0.007921267 -0.006155649 4 1 -0.005457951 0.006844546 0.002026196 5 6 0.000002791 0.000004439 -0.000007297 6 1 0.000001406 0.000006108 -0.000006883 7 1 0.000002924 0.000003361 -0.000006555 8 1 0.000004511 0.000001250 -0.000005571 9 14 -0.000000705 -0.000003018 0.000000760 10 6 0.000003140 -0.000002280 -0.000003535 11 1 0.000005340 -0.000008633 0.000003168 12 1 0.000004345 -0.000005875 0.000002505 13 1 0.000007614 -0.000005300 -0.000000821 14 6 -0.000001469 -0.000008395 0.000009001 15 1 -0.000001797 -0.000005206 0.000007030 16 1 -0.000005267 -0.000000496 0.000004599 17 1 -0.000004059 -0.000001199 0.000006676 18 6 0.000002185 0.000000795 -0.000001846 19 6 -0.000001275 0.000001736 0.000000505 20 6 0.000000269 0.000001745 -0.000000821 21 6 0.000002965 0.000000167 -0.000003141 22 6 0.000005214 -0.000002593 -0.000003320 23 6 0.000004776 -0.000002998 -0.000001674 24 1 0.000006858 -0.000004707 -0.000002794 25 1 0.000008343 -0.000004054 -0.000004237 26 1 0.000003600 0.000000403 -0.000003636 27 1 -0.000002622 0.000003806 -0.000001375 28 1 -0.000003692 0.000002821 0.000000819 29 6 -0.000008459 0.000004004 0.000006789 30 1 -0.000009766 0.000005070 0.000004185 31 1 -0.000008119 -0.000000029 0.000007093 32 1 -0.000007186 0.000001302 0.000002942 33 1 -0.000004521 0.000002621 0.000001969 34 1 -0.000000361 0.000003323 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.011443823 RMS 0.002454336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006900635 RMS 0.000830566 Search for a local minimum. Step number 6 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 5 6 DE= -3.49D-08 DEPred=-3.32D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.21D-03 DXMaxT set to 4.04D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00055 0.00083 0.00138 0.00230 0.00307 Eigenvalues --- 0.00381 0.01212 0.01220 0.01869 0.02017 Eigenvalues --- 0.02059 0.02143 0.02176 0.02297 0.02405 Eigenvalues --- 0.02411 0.02493 0.02532 0.02859 0.03057 Eigenvalues --- 0.03344 0.03644 0.03952 0.04374 0.04577 Eigenvalues --- 0.04782 0.05220 0.05333 0.05444 0.05480 Eigenvalues --- 0.06696 0.06914 0.08218 0.08873 0.11087 Eigenvalues --- 0.11784 0.12314 0.12773 0.13059 0.13259 Eigenvalues --- 0.13431 0.13802 0.14271 0.14299 0.14528 Eigenvalues --- 0.14974 0.15471 0.15523 0.15903 0.16007 Eigenvalues --- 0.16038 0.16088 0.16345 0.16810 0.16987 Eigenvalues --- 0.17130 0.18652 0.19673 0.19873 0.20073 Eigenvalues --- 0.20840 0.21776 0.21979 0.23361 0.27566 Eigenvalues --- 0.30673 0.32527 0.33426 0.33575 0.33826 Eigenvalues --- 0.33921 0.33979 0.34065 0.34115 0.34230 Eigenvalues --- 0.34281 0.34318 0.34501 0.34632 0.34721 Eigenvalues --- 0.34876 0.35054 0.35119 0.35132 0.35159 Eigenvalues --- 0.35213 0.35278 0.35310 0.39050 0.41521 Eigenvalues --- 0.41743 0.45567 0.45796 0.46735 0.60163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.83646441D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42182 -0.44515 0.01397 0.00764 0.00173 Iteration 1 RMS(Cart)= 0.00033300 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53533 0.00000 0.00000 0.00000 0.00000 2.53533 R2 2.84100 0.00000 0.00000 0.00000 0.00000 2.84100 R3 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R4 2.86843 0.00000 0.00000 0.00001 0.00000 2.86844 R5 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R6 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 R7 2.93935 0.00000 -0.00001 0.00000 0.00000 2.93935 R8 3.64166 0.00000 0.00001 -0.00001 0.00000 3.64166 R9 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R10 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R11 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R12 3.57916 0.00000 0.00000 0.00000 0.00000 3.57916 R13 3.57824 0.00000 -0.00001 0.00000 -0.00001 3.57823 R14 3.58643 0.00000 0.00000 0.00000 0.00000 3.58644 R15 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R16 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R17 2.07030 0.00000 0.00000 0.00000 0.00000 2.07030 R18 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 R19 2.07017 0.00000 0.00000 0.00000 0.00000 2.07018 R20 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 R21 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R22 2.65774 0.00000 0.00000 0.00000 0.00000 2.65774 R23 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R24 2.05806 0.00000 0.00000 0.00000 0.00000 2.05806 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 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 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R33 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R34 2.06508 0.00000 0.00000 0.00000 0.00000 2.06507 A1 2.23252 0.00000 -0.00001 0.00000 -0.00001 2.23251 A2 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 A3 2.00342 0.00000 0.00001 0.00000 0.00001 2.00342 A4 2.27392 0.00013 -0.00002 0.00001 -0.00001 2.27391 A5 2.01805 0.00040 0.00001 0.00000 0.00001 2.01806 A6 1.98163 -0.00011 0.00001 0.00000 0.00001 1.98163 A7 1.91563 0.00011 0.00000 -0.00001 0.00000 1.91563 A8 1.89363 0.00094 -0.00001 0.00001 0.00000 1.89362 A9 2.01502 -0.00069 0.00002 -0.00001 0.00001 2.01504 A10 1.80427 0.00238 -0.00001 0.00000 -0.00001 1.80426 A11 1.93759 -0.00211 -0.00001 0.00000 -0.00001 1.93759 A12 1.88492 -0.00021 0.00001 0.00000 0.00001 1.88493 A13 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A14 1.95009 0.00000 0.00001 0.00000 0.00001 1.95010 A15 1.94954 0.00000 0.00000 0.00001 0.00000 1.94954 A16 1.88061 0.00000 0.00000 0.00000 0.00000 1.88061 A17 1.87001 0.00000 0.00000 0.00000 0.00000 1.87000 A18 1.88049 0.00000 0.00000 0.00000 0.00000 1.88048 A19 1.89499 0.00000 0.00001 -0.00001 0.00001 1.89499 A20 2.00731 0.00000 0.00002 0.00001 0.00003 2.00734 A21 1.87780 0.00000 0.00000 0.00001 0.00001 1.87781 A22 1.88138 0.00000 0.00001 0.00000 0.00000 1.88138 A23 1.92421 0.00000 -0.00002 0.00001 -0.00001 1.92420 A24 1.87786 0.00000 -0.00003 -0.00002 -0.00004 1.87782 A25 1.93931 0.00000 -0.00001 0.00001 -0.00001 1.93930 A26 1.91764 0.00000 0.00003 0.00000 0.00003 1.91767 A27 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A28 1.87570 0.00000 0.00000 0.00000 0.00000 1.87570 A29 1.87938 0.00000 -0.00001 -0.00001 -0.00002 1.87936 A30 1.87703 0.00000 0.00000 0.00000 0.00000 1.87703 A31 1.89800 0.00000 -0.00001 0.00000 -0.00001 1.89799 A32 1.97127 0.00000 0.00000 0.00000 0.00000 1.97128 A33 1.95128 0.00000 0.00003 0.00001 0.00004 1.95133 A34 1.87318 0.00000 -0.00001 0.00000 -0.00001 1.87317 A35 1.88138 0.00000 0.00000 -0.00001 0.00000 1.88138 A36 1.88515 0.00000 -0.00002 -0.00001 -0.00003 1.88512 A37 2.10033 0.00000 0.00000 0.00001 0.00002 2.10034 A38 2.13648 0.00000 0.00000 -0.00001 -0.00002 2.13646 A39 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A42 2.06927 0.00000 0.00000 0.00000 0.00000 2.06927 A43 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A44 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08766 0.00000 0.00000 0.00000 0.00000 2.08766 A47 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12115 0.00000 0.00000 0.00000 0.00000 2.12115 A53 2.09022 0.00000 -0.00001 0.00000 -0.00001 2.09021 A54 2.07182 0.00000 0.00000 0.00000 0.00001 2.07183 A55 1.92114 0.00000 0.00000 0.00000 0.00000 1.92115 A56 1.95343 0.00000 0.00000 0.00000 0.00000 1.95343 A57 1.96409 0.00000 0.00000 -0.00002 -0.00001 1.96407 A58 1.85637 0.00000 0.00000 0.00001 0.00000 1.85638 A59 1.88077 0.00000 0.00000 0.00000 0.00000 1.88076 A60 1.88339 0.00000 0.00000 0.00001 0.00001 1.88339 D1 0.22487 -0.00175 0.00000 -0.00002 -0.00002 0.22486 D2 -3.07656 0.00175 0.00000 -0.00003 -0.00003 -3.07658 D3 -3.04886 -0.00175 -0.00001 0.00002 0.00001 -3.04885 D4 -0.06710 0.00175 -0.00002 0.00001 -0.00001 -0.06711 D5 2.07568 0.00000 0.00000 0.00014 0.00014 2.07582 D6 -2.14699 0.00000 0.00000 0.00015 0.00015 -2.14684 D7 -0.02244 0.00000 0.00000 0.00015 0.00015 -0.02229 D8 -0.93614 0.00000 0.00002 0.00010 0.00012 -0.93602 D9 1.12437 0.00000 0.00002 0.00011 0.00013 1.12451 D10 -3.03426 0.00000 0.00002 0.00011 0.00013 -3.03413 D11 -1.04719 0.00690 0.00000 0.00000 0.00000 -1.04719 D12 -3.00712 0.00354 0.00002 0.00000 0.00001 -3.00710 D13 1.15836 0.00358 0.00000 0.00000 0.00000 1.15835 D14 2.25157 0.00342 0.00000 0.00001 0.00001 2.25158 D15 0.29165 0.00006 0.00002 0.00001 0.00003 0.29167 D16 -1.82606 0.00010 0.00000 0.00001 0.00001 -1.82606 D17 1.00994 0.00070 0.00005 -0.00003 0.00002 1.00996 D18 3.10441 0.00070 0.00005 -0.00003 0.00002 3.10443 D19 -1.07079 0.00070 0.00006 -0.00003 0.00002 -1.07076 D20 -1.02310 -0.00101 0.00006 -0.00003 0.00003 -1.02306 D21 1.07137 -0.00101 0.00006 -0.00003 0.00003 1.07140 D22 -3.10382 -0.00101 0.00006 -0.00003 0.00003 -3.10379 D23 -3.07736 0.00031 0.00008 -0.00004 0.00004 -3.07732 D24 -0.98289 0.00031 0.00008 -0.00004 0.00004 -0.98285 D25 1.12510 0.00031 0.00008 -0.00004 0.00005 1.12514 D26 1.06520 0.00094 0.00014 0.00007 0.00021 1.06541 D27 -1.04374 0.00094 0.00011 0.00007 0.00018 -1.04356 D28 -3.13559 0.00094 0.00012 0.00008 0.00020 -3.13539 D29 -3.02365 -0.00128 0.00015 0.00006 0.00021 -3.02344 D30 1.15060 -0.00129 0.00012 0.00006 0.00018 1.15078 D31 -0.94126 -0.00128 0.00013 0.00007 0.00020 -0.94105 D32 -1.05720 0.00035 0.00013 0.00006 0.00019 -1.05700 D33 3.11705 0.00035 0.00010 0.00006 0.00016 3.11721 D34 1.02519 0.00035 0.00012 0.00007 0.00019 1.02538 D35 -3.11333 0.00000 -0.00001 0.00005 0.00004 -3.11330 D36 -1.03988 0.00000 0.00000 0.00006 0.00006 -1.03982 D37 1.05576 0.00000 0.00002 0.00005 0.00007 1.05583 D38 -0.92836 0.00000 0.00003 0.00006 0.00009 -0.92827 D39 1.14510 0.00000 0.00004 0.00006 0.00010 1.14520 D40 -3.04245 0.00000 0.00006 0.00006 0.00012 -3.04233 D41 1.11680 0.00000 -0.00001 0.00004 0.00003 1.11683 D42 -3.09293 0.00000 0.00000 0.00005 0.00005 -3.09288 D43 -0.99729 0.00000 0.00002 0.00005 0.00006 -0.99723 D44 -3.11032 0.00000 0.00003 0.00006 0.00008 -3.11024 D45 -1.03295 0.00000 0.00001 0.00006 0.00007 -1.03288 D46 1.09759 0.00000 0.00000 0.00006 0.00007 1.09766 D47 1.05650 0.00000 -0.00001 0.00006 0.00005 1.05655 D48 3.13387 0.00000 -0.00003 0.00007 0.00004 3.13391 D49 -1.01878 0.00000 -0.00003 0.00007 0.00004 -1.01874 D50 -1.01850 0.00000 0.00003 0.00006 0.00009 -1.01842 D51 1.05887 0.00000 0.00001 0.00007 0.00007 1.05894 D52 -3.09378 0.00000 0.00000 0.00007 0.00007 -3.09371 D53 1.11305 0.00000 0.00035 0.00004 0.00039 1.11344 D54 -2.03958 0.00000 0.00036 0.00003 0.00039 -2.03919 D55 -3.10650 0.00000 0.00036 0.00004 0.00039 -3.10610 D56 0.02405 0.00000 0.00036 0.00003 0.00040 0.02445 D57 -1.05916 0.00000 0.00034 0.00003 0.00037 -1.05879 D58 2.07139 0.00000 0.00034 0.00003 0.00037 2.07176 D59 3.13134 0.00000 0.00000 0.00001 0.00001 3.13135 D60 -0.00953 0.00000 0.00002 0.00000 0.00002 -0.00952 D61 0.00023 0.00000 -0.00001 0.00001 0.00001 0.00024 D62 -3.14064 0.00000 0.00001 0.00000 0.00001 -3.14062 D63 -3.12928 0.00000 -0.00001 0.00000 -0.00001 -3.12928 D64 0.01079 0.00000 -0.00001 -0.00001 -0.00001 0.01078 D65 0.00160 0.00000 0.00000 0.00000 -0.00001 0.00159 D66 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D67 -0.00164 0.00000 0.00001 -0.00002 0.00000 -0.00165 D68 3.14113 0.00000 0.00001 -0.00001 0.00000 3.14113 D69 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13922 D70 -0.00118 0.00000 -0.00001 0.00000 0.00000 -0.00118 D71 0.00124 0.00000 -0.00001 0.00001 0.00000 0.00124 D72 -3.14029 0.00000 0.00000 0.00001 0.00001 -3.14028 D73 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D74 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D75 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D76 -3.14119 0.00000 0.00001 0.00000 0.00001 -3.14119 D77 -3.14111 0.00000 -0.00001 0.00000 0.00000 -3.14111 D78 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D79 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D80 3.14109 0.00000 0.00000 0.00000 0.00001 3.14109 D81 3.13974 0.00000 0.00000 0.00000 0.00000 3.13973 D82 -0.00035 0.00000 0.00000 0.00001 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-1.944038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5179 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5554 -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) 1.0946 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.894 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8935 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8979 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0956 -DE/DX = 0.0 ! ! R18 R(14,15) 1.097 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0955 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -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) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0982 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.9139 -DE/DX = 0.0 ! ! A2 A(2,1,33) 116.9111 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.7873 -DE/DX = 0.0 ! ! A4 A(1,2,3) 130.286 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 115.626 -DE/DX = 0.0004 ! ! A6 A(3,2,34) 113.5389 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.7578 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 108.4968 -DE/DX = 0.0009 ! ! A9 A(2,3,9) 115.4523 -DE/DX = -0.0007 ! ! A10 A(4,3,5) 103.377 -DE/DX = 0.0024 ! ! A11 A(4,3,9) 111.016 -DE/DX = -0.0021 ! ! A12 A(5,3,9) 107.9979 -DE/DX = -0.0002 ! ! A13 A(3,5,6) 110.562 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7319 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.7003 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7512 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1435 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7439 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.5748 -DE/DX = 0.0 ! ! A20 A(3,9,14) 115.0104 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.5899 -DE/DX = 0.0 ! ! A22 A(10,9,14) 107.795 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2492 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.5936 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1141 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8728 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.9398 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4697 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6807 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5461 -DE/DX = 0.0 ! ! A31 A(9,14,15) 108.7474 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.9457 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8003 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3251 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7951 -DE/DX = 0.0 ! ! A36 A(16,14,17) 108.0113 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3399 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.4113 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.246 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6221 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8173 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5606 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9481 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9888 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.063 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6143 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1729 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2128 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0365 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0687 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8947 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5327 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7606 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7066 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.0734 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.9233 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5339 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.3623 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.76 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9101 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 12.8842 -DE/DX = -0.0018 ! ! D2 D(29,1,2,34) -176.2737 -DE/DX = 0.0018 ! ! D3 D(33,1,2,3) -174.6867 -DE/DX = -0.0017 ! ! D4 D(33,1,2,34) -3.8446 -DE/DX = 0.0018 ! ! D5 D(2,1,29,30) 118.9274 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -123.0136 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.2857 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.6372 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.4219 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -173.8503 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.9997 -DE/DX = 0.0069 ! ! D12 D(1,2,3,5) -172.2951 -DE/DX = 0.0035 ! ! D13 D(1,2,3,9) 66.369 -DE/DX = 0.0036 ! ! D14 D(34,2,3,4) 129.0055 -DE/DX = 0.0034 ! ! D15 D(34,2,3,5) 16.7102 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -104.6258 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 57.8653 -DE/DX = 0.0007 ! ! D18 D(2,3,5,7) 177.8695 -DE/DX = 0.0007 ! ! D19 D(2,3,5,8) -61.3515 -DE/DX = 0.0007 ! ! D20 D(4,3,5,6) -58.6191 -DE/DX = -0.001 ! ! D21 D(4,3,5,7) 61.3851 -DE/DX = -0.001 ! ! D22 D(4,3,5,8) -177.8359 -DE/DX = -0.001 ! ! D23 D(9,3,5,6) -176.3199 -DE/DX = 0.0003 ! ! D24 D(9,3,5,7) -56.3157 -DE/DX = 0.0003 ! ! D25 D(9,3,5,8) 64.4632 -DE/DX = 0.0003 ! ! D26 D(2,3,9,10) 61.0316 -DE/DX = 0.0009 ! ! D27 D(2,3,9,14) -59.8016 -DE/DX = 0.0009 ! ! D28 D(2,3,9,18) -179.6562 -DE/DX = 0.0009 ! ! D29 D(4,3,9,10) -173.2422 -DE/DX = -0.0013 ! ! D30 D(4,3,9,14) 65.9246 -DE/DX = -0.0013 ! ! D31 D(4,3,9,18) -53.93 -DE/DX = -0.0013 ! ! D32 D(5,3,9,10) -60.5731 -DE/DX = 0.0003 ! ! D33 D(5,3,9,14) 178.5937 -DE/DX = 0.0003 ! ! D34 D(5,3,9,18) 58.7391 -DE/DX = 0.0003 ! ! D35 D(3,9,10,11) -178.3809 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.5805 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.4905 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -53.191 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 65.6094 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -174.3196 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.9878 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.2117 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.1408 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.2085 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.1837 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.8872 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.5327 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.5575 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.3716 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.3559 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.6689 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.2603 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.7732 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.8595 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.9891 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 1.3782 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -60.6855 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.6819 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4125 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.5461 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0132 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9453 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.2943 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.6185 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0916 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9956 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0942 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9735 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8649 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0675 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0708 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9252 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9969 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0071 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0318 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9771 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9721 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.019 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1153 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.971 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8936 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01054222 RMS(Int)= 0.00512794 Iteration 2 RMS(Cart)= 0.00012928 RMS(Int)= 0.00512777 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00512777 Iteration 1 RMS(Cart)= 0.00633614 RMS(Int)= 0.00311620 Iteration 2 RMS(Cart)= 0.00382482 RMS(Int)= 0.00346776 Iteration 3 RMS(Cart)= 0.00231478 RMS(Int)= 0.00396152 Iteration 4 RMS(Cart)= 0.00140309 RMS(Int)= 0.00433103 Iteration 5 RMS(Cart)= 0.00085129 RMS(Int)= 0.00457473 Iteration 6 RMS(Cart)= 0.00051680 RMS(Int)= 0.00472871 Iteration 7 RMS(Cart)= 0.00031384 RMS(Int)= 0.00482423 Iteration 8 RMS(Cart)= 0.00019064 RMS(Int)= 0.00488295 Iteration 9 RMS(Cart)= 0.00011581 RMS(Int)= 0.00491887 Iteration 10 RMS(Cart)= 0.00007036 RMS(Int)= 0.00494078 Iteration 11 RMS(Cart)= 0.00004275 RMS(Int)= 0.00495413 Iteration 12 RMS(Cart)= 0.00002597 RMS(Int)= 0.00496225 Iteration 13 RMS(Cart)= 0.00001578 RMS(Int)= 0.00496718 Iteration 14 RMS(Cart)= 0.00000959 RMS(Int)= 0.00497019 Iteration 15 RMS(Cart)= 0.00000583 RMS(Int)= 0.00497201 Iteration 16 RMS(Cart)= 0.00000354 RMS(Int)= 0.00497312 Iteration 17 RMS(Cart)= 0.00000215 RMS(Int)= 0.00497379 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00497420 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00497445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100741 0.442044 -0.058133 2 6 0 0.929245 -0.273433 0.717627 3 6 0 1.920750 0.177471 1.774840 4 1 0 2.618258 0.912935 1.343466 5 6 0 2.809982 -1.029703 2.188821 6 1 0 3.338830 -1.435651 1.317203 7 1 0 3.561336 -0.743714 2.931649 8 1 0 2.213343 -1.845946 2.614007 9 14 0 1.128739 0.904390 3.374203 10 6 0 0.077069 -0.441766 4.192213 11 1 0 -0.417763 -0.062743 5.094318 12 1 0 -0.707074 -0.773416 3.501355 13 1 0 0.660023 -1.324132 4.478302 14 6 0 0.023330 2.417758 3.103617 15 1 0 -0.344810 2.764080 4.077270 16 1 0 0.553291 3.256029 2.638269 17 1 0 -0.846014 2.180335 2.482495 18 6 0 2.542282 1.425582 4.528388 19 6 0 3.432077 2.448513 4.146645 20 6 0 4.472862 2.861065 4.979119 21 6 0 4.649862 2.256803 6.225768 22 6 0 3.782455 1.241240 6.629034 23 6 0 2.744395 0.833227 5.787866 24 1 0 2.081247 0.039307 6.123727 25 1 0 3.913235 0.765969 7.598224 26 1 0 5.458874 2.576241 6.877858 27 1 0 5.144648 3.653225 4.657471 28 1 0 3.313508 2.936690 3.180349 29 6 0 0.086647 1.930724 -0.267913 30 1 0 0.266242 2.164194 -1.326643 31 1 0 -0.886980 2.371295 -0.014776 32 1 0 0.851018 2.443847 0.320856 33 1 0 -0.575507 -0.117466 -0.705776 34 1 0 0.818442 -1.358348 0.659742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341689 0.000000 3 C 2.596579 1.517925 0.000000 4 H 2.919608 2.156828 1.101594 0.000000 5 C 3.815079 2.504701 1.555437 2.127258 0.000000 6 H 3.987794 2.741594 2.196029 2.456781 1.097356 7 H 4.724461 3.471448 2.208689 2.481170 1.094584 8 H 4.103451 2.778121 2.209983 3.064254 1.096819 9 Si 3.612683 2.912810 1.927085 2.518458 2.823549 10 C 4.341327 3.581520 3.102629 4.050706 3.439196 11 H 5.203019 4.584129 4.067589 4.923236 4.449187 12 H 3.847058 3.267516 3.284889 4.307911 3.762726 13 H 4.900144 3.913965 3.339604 4.320457 3.154479 14 C 3.729088 3.708927 3.222536 3.477970 4.526287 15 H 4.763604 4.704987 4.138175 4.436236 5.283157 16 H 3.923505 4.035753 3.477495 3.380930 4.864376 17 H 3.220682 3.505322 3.488155 3.860683 4.874105 18 C 5.288161 4.473303 3.086440 3.226810 3.402009 19 C 5.727467 5.042948 3.614859 3.298198 4.039563 20 C 7.095140 6.367308 4.897179 4.522470 5.068433 21 C 7.967136 7.112292 5.619825 5.456213 5.521161 22 C 7.675411 6.736451 5.306670 5.422210 5.081179 23 C 6.427879 5.497889 4.148829 4.446904 4.053139 24 H 6.503844 5.536319 4.354040 4.889018 4.142139 25 H 8.559196 7.571471 6.182890 6.389097 5.805450 26 H 9.020662 8.160062 6.656817 6.439346 6.481244 27 H 7.615090 6.979300 5.548328 4.987430 5.785734 28 H 5.199317 4.696232 3.395367 2.820123 4.119337 29 C 1.503454 2.557258 3.257403 3.168831 4.713409 30 H 2.145299 3.249714 4.037779 3.771884 5.387957 31 H 2.167829 3.290848 3.987348 4.032162 5.485450 32 H 2.171121 2.747209 2.897388 2.551971 4.403679 33 H 1.090781 2.077181 3.531535 3.932080 4.546692 34 H 2.066845 1.092094 2.194828 2.977507 2.532257 6 7 8 9 10 6 H 0.000000 7 H 1.770514 0.000000 8 H 1.765435 1.769998 0.000000 9 Si 3.819888 2.971469 3.052640 0.000000 10 C 4.460109 3.717568 3.004351 1.894013 0.000000 11 H 5.501223 4.579747 4.031684 2.507151 1.096498 12 H 4.645256 4.306364 3.235204 2.490263 1.096429 13 H 4.144996 3.338659 2.482074 2.530818 1.095560 14 C 5.388188 4.747838 4.818200 1.893523 3.060198 15 H 6.230964 5.373550 5.471528 2.474691 3.235528 16 H 5.613938 5.013217 5.365305 2.530404 4.039210 17 H 5.652095 5.308157 5.058448 2.514524 3.263530 18 C 4.374112 2.879912 3.804728 1.897864 3.110833 19 C 4.806367 3.418075 4.719816 2.878602 4.428529 20 C 5.758249 4.244697 5.731940 4.193744 5.554360 21 C 6.280687 4.586852 5.984479 4.728504 5.685777 22 C 5.964738 4.202332 5.302195 4.213027 4.743469 23 C 5.048562 3.363348 4.187286 2.905370 3.359515 24 H 5.182633 3.604601 3.986196 3.035707 2.824696 25 H 6.680441 4.917307 5.878278 5.061119 5.270266 26 H 7.177099 5.495027 6.947635 5.815561 6.729404 27 H 6.349411 4.981808 6.558138 5.032931 6.531904 28 H 4.752822 3.697113 4.940112 2.990157 4.786687 29 C 4.941839 5.428009 5.204953 3.924835 5.051884 30 H 5.421217 6.119364 5.949885 4.942566 6.106110 31 H 5.841616 6.178367 5.857271 4.207151 5.151841 32 H 4.715127 4.931795 5.051415 3.430741 4.890109 33 H 4.599140 5.544052 4.667578 4.538158 4.951901 34 H 2.605876 3.614250 2.450031 3.547474 3.723992 11 12 13 14 15 11 H 0.000000 12 H 1.768131 0.000000 13 H 1.769802 1.768238 0.000000 14 C 3.210972 3.297769 4.036939 0.000000 15 H 3.005101 3.602331 4.228947 1.097027 0.000000 16 H 4.241388 4.309276 4.937103 1.095493 1.766161 17 H 3.469353 3.127622 4.304960 1.094496 1.770670 18 C 3.361139 4.055701 3.332618 3.059331 3.214091 19 C 4.693161 5.284865 4.693307 3.564886 3.790682 20 C 5.699135 6.498075 5.683699 4.848955 4.902316 21 C 5.686941 6.730633 5.638755 5.583774 5.460780 22 C 4.658064 5.830702 4.577813 5.286188 5.085750 23 C 3.359020 4.440954 3.273188 4.137648 4.024614 24 H 2.704654 3.913066 2.566372 4.360404 4.183076 25 H 5.070883 6.364063 4.968483 6.169381 5.875415 26 H 6.684319 7.787162 6.633231 6.619302 6.446807 27 H 6.703705 7.427947 6.702093 5.492608 5.591186 28 H 5.155799 5.480238 5.184619 3.331734 3.770617 29 C 5.742983 4.706352 5.783546 3.407114 4.445363 30 H 6.830508 5.734671 6.783868 4.444153 5.471337 31 H 5.678692 4.720673 6.019730 3.248876 4.146453 32 H 5.538839 4.784768 5.614134 2.903361 3.955149 33 H 5.802496 4.259992 5.464178 4.614915 5.588744 34 H 4.782495 3.277820 3.821998 4.567681 5.479696 16 17 18 19 20 16 H 0.000000 17 H 1.771846 0.000000 18 C 3.298359 4.029377 0.000000 19 C 3.348834 4.598194 1.408492 0.000000 20 C 4.582424 5.914978 2.447633 1.395150 0.000000 21 C 5.536289 6.650007 2.830887 2.417127 1.396637 22 C 5.514806 6.284776 2.446370 2.782540 2.413030 23 C 4.537716 5.062728 1.406421 2.403261 2.784565 24 H 4.983008 5.139205 2.163197 3.396744 3.871985 25 H 6.487741 7.128925 3.426149 3.869866 3.400342 26 H 6.519277 7.695945 3.917975 3.403490 2.158368 27 H 5.031451 6.541250 3.428026 2.155266 1.087322 28 H 2.831012 4.284939 2.166897 1.089084 2.141353 29 C 3.228015 2.914946 5.412007 5.563123 6.901867 30 H 4.122502 3.968237 6.325132 6.329315 7.612090 31 H 3.145756 2.504897 5.770143 5.998137 7.342123 32 H 2.473596 2.760804 4.647640 4.615035 5.915339 33 H 4.882344 3.939306 6.284750 6.796394 8.165519 34 H 5.027658 4.314524 5.068365 5.786344 7.057993 21 22 23 24 25 21 C 0.000000 22 C 1.395129 0.000000 23 C 2.418498 1.397000 0.000000 24 H 3.394920 2.143382 1.087601 0.000000 25 H 2.156118 1.087344 2.155947 2.461373 0.000000 26 H 1.087089 2.157434 3.405082 4.291050 2.486969 27 H 2.157397 3.400044 3.871873 4.959308 4.301239 28 H 3.394505 3.871420 3.398175 4.310078 4.958762 29 C 7.943372 7.855079 6.703774 6.957654 8.824712 30 H 8.732904 8.746907 7.650421 7.957223 9.742117 31 H 8.343508 8.198833 7.015924 7.206231 9.142041 32 H 7.023829 7.059227 6.005595 6.400670 8.071712 33 H 8.999330 8.639291 7.354791 7.329736 9.480806 34 H 7.663534 7.153719 5.899996 5.779555 7.888790 26 27 28 29 30 26 H 0.000000 27 H 2.487720 0.000000 28 H 4.289999 2.459346 0.000000 29 C 8.963234 7.267034 4.828572 0.000000 30 H 9.718386 7.862930 5.495048 1.098941 0.000000 31 H 9.371247 7.736522 5.307787 1.098240 1.758922 32 H 8.015243 6.221260 3.805712 1.092799 1.770430 33 H 10.058892 8.700729 6.289218 2.196646 2.509977 34 H 8.699401 7.733936 5.570114 3.494862 4.081538 31 32 33 34 31 H 0.000000 32 H 1.771596 0.000000 33 H 2.601620 3.106328 0.000000 34 H 4.156161 3.817407 2.312470 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0866273 0.3410705 0.3299716 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5647618407 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006553 -0.002802 0.003589 Rot= 1.000000 0.000009 -0.000306 -0.000142 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) = -796.935746803 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 0.006346245 0.000525201 -0.005825393 2 6 -0.008054629 -0.000294705 0.008800533 3 6 0.007131161 -0.005639325 -0.004268287 4 1 -0.003744911 0.004126991 0.001542147 5 6 0.000333704 0.001305127 -0.001949709 6 1 0.000139421 -0.000131924 0.000020592 7 1 -0.000049741 0.000073427 -0.000069355 8 1 -0.000202161 0.000320965 -0.000138273 9 14 -0.000572599 -0.000561842 0.000602371 10 6 -0.000061935 0.000120959 0.000229262 11 1 -0.000053408 -0.000087965 0.000031392 12 1 -0.000009968 -0.000001754 -0.000011313 13 1 0.000007484 -0.000000147 0.000021560 14 6 0.000192288 0.000039778 -0.000327202 15 1 -0.000015398 -0.000014608 -0.000041088 16 1 0.000000520 0.000002164 -0.000023708 17 1 -0.000111931 -0.000054756 -0.000265961 18 6 0.000040555 0.000053444 0.000024109 19 6 0.000009538 -0.000016798 0.000035618 20 6 0.000009852 0.000005430 -0.000009479 21 6 0.000003994 -0.000000489 -0.000009165 22 6 0.000003939 -0.000013698 -0.000007951 23 6 0.000019154 -0.000003010 0.000004869 24 1 -0.000007244 0.000002711 -0.000025354 25 1 0.000008127 -0.000001893 -0.000004652 26 1 0.000001765 0.000003440 -0.000005813 27 1 -0.000002331 0.000002933 0.000000657 28 1 -0.000009705 0.000023827 0.000014647 29 6 -0.000348114 0.000003006 0.000419190 30 1 0.000010953 -0.000031863 0.000056563 31 1 0.000036146 0.000045658 0.000149686 32 1 0.000070938 0.000105797 0.000180307 33 1 -0.000057750 -0.000005562 0.000139455 34 1 -0.001063959 0.000099483 0.000709743 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800533 RMS 0.001879754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038270 RMS 0.000714597 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 --- 0.00055 0.00083 0.00138 0.00230 0.00306 Eigenvalues --- 0.00382 0.01209 0.01220 0.01869 0.02018 Eigenvalues --- 0.02060 0.02143 0.02176 0.02297 0.02405 Eigenvalues --- 0.02411 0.02490 0.02532 0.02855 0.03053 Eigenvalues --- 0.03343 0.03644 0.03951 0.04356 0.04585 Eigenvalues --- 0.04781 0.05217 0.05332 0.05443 0.05483 Eigenvalues --- 0.06695 0.06915 0.08220 0.08881 0.11085 Eigenvalues --- 0.11771 0.12323 0.12771 0.13061 0.13261 Eigenvalues --- 0.13431 0.13800 0.14271 0.14306 0.14531 Eigenvalues --- 0.14974 0.15475 0.15522 0.15904 0.16007 Eigenvalues --- 0.16040 0.16100 0.16342 0.16808 0.16986 Eigenvalues --- 0.17128 0.18653 0.19672 0.19874 0.20072 Eigenvalues --- 0.20846 0.21775 0.21980 0.23365 0.27569 Eigenvalues --- 0.30664 0.32529 0.33425 0.33575 0.33826 Eigenvalues --- 0.33921 0.33980 0.34066 0.34115 0.34230 Eigenvalues --- 0.34282 0.34318 0.34501 0.34632 0.34721 Eigenvalues --- 0.34878 0.35053 0.35119 0.35132 0.35159 Eigenvalues --- 0.35212 0.35278 0.35309 0.39051 0.41521 Eigenvalues --- 0.41743 0.45567 0.45796 0.46735 0.60164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.29182632D-04 EMin= 5.47735728D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03491212 RMS(Int)= 0.00041443 Iteration 2 RMS(Cart)= 0.00059179 RMS(Int)= 0.00003405 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003405 Iteration 1 RMS(Cart)= 0.00000373 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)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53543 -0.00059 0.00000 -0.00005 -0.00005 2.53537 R2 2.84112 0.00001 0.00000 0.00020 0.00020 2.84132 R3 2.06128 -0.00004 0.00000 -0.00017 -0.00017 2.06111 R4 2.86846 -0.00137 0.00000 -0.00334 -0.00334 2.86512 R5 2.06376 -0.00003 0.00000 -0.00003 -0.00003 2.06373 R6 2.08171 -0.00022 0.00000 -0.00069 -0.00069 2.08102 R7 2.93935 -0.00165 0.00000 -0.00285 -0.00285 2.93650 R8 3.64166 0.00025 0.00000 -0.00101 -0.00101 3.64065 R9 2.07370 0.00010 0.00000 -0.00004 -0.00004 2.07366 R10 2.06846 -0.00006 0.00000 0.00032 0.00032 2.06878 R11 2.07269 -0.00018 0.00000 0.00014 0.00014 2.07282 R12 3.57917 0.00016 0.00000 0.00025 0.00025 3.57941 R13 3.57824 0.00004 0.00000 -0.00097 -0.00097 3.57727 R14 3.58644 0.00008 0.00000 -0.00058 -0.00058 3.58586 R15 2.07208 0.00002 0.00000 0.00003 0.00003 2.07211 R16 2.07195 0.00002 0.00000 0.00004 0.00004 2.07199 R17 2.07031 0.00001 0.00000 0.00017 0.00017 2.07048 R18 2.07308 -0.00004 0.00000 -0.00021 -0.00021 2.07287 R19 2.07018 0.00002 0.00000 -0.00015 -0.00015 2.07003 R20 2.06830 0.00025 0.00000 0.00049 0.00049 2.06879 R21 2.66166 0.00000 0.00000 -0.00007 -0.00007 2.66159 R22 2.65775 -0.00002 0.00000 -0.00007 -0.00007 2.65768 R23 2.63645 0.00000 0.00000 -0.00009 -0.00009 2.63636 R24 2.05807 0.00000 0.00000 -0.00004 -0.00004 2.05803 R25 2.63926 -0.00001 0.00000 0.00005 0.00005 2.63931 R26 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05473 R27 2.63641 0.00000 0.00000 0.00004 0.00004 2.63646 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63995 0.00000 0.00000 -0.00009 -0.00009 2.63986 R30 2.05478 0.00000 0.00000 -0.00002 -0.00002 2.05476 R31 2.05527 0.00000 0.00000 -0.00006 -0.00006 2.05520 R32 2.07670 -0.00006 0.00000 -0.00009 -0.00009 2.07661 R33 2.07537 0.00001 0.00000 -0.00022 -0.00022 2.07516 R34 2.06509 0.00020 0.00000 0.00059 0.00059 2.06568 A1 2.23254 -0.00069 0.00000 -0.00423 -0.00424 2.22829 A2 2.04047 0.00029 0.00000 0.00300 0.00299 2.04347 A3 2.00341 0.00043 0.00000 0.00213 0.00212 2.00553 A4 2.27530 -0.00175 0.00000 -0.00951 -0.00969 2.26561 A5 2.02246 0.00087 0.00000 0.00142 0.00124 2.02370 A6 1.98045 0.00109 0.00000 0.00482 0.00463 1.98508 A7 1.91684 0.00043 0.00000 -0.00097 -0.00111 1.91573 A8 1.90525 0.00042 0.00000 -0.00406 -0.00408 1.90118 A9 2.00604 -0.00169 0.00000 -0.00642 -0.00640 1.99964 A10 1.83422 0.00066 0.00000 -0.02274 -0.02284 1.81138 A11 1.91069 -0.00119 0.00000 0.02187 0.02195 1.93264 A12 1.88265 0.00162 0.00000 0.01070 0.01071 1.89337 A13 1.92967 0.00036 0.00000 0.00160 0.00160 1.93127 A14 1.95010 -0.00007 0.00000 -0.00096 -0.00096 1.94913 A15 1.94954 -0.00055 0.00000 -0.00053 -0.00053 1.94902 A16 1.88061 -0.00008 0.00000 0.00017 0.00017 1.88078 A17 1.87001 0.00010 0.00000 0.00019 0.00019 1.87020 A18 1.88048 0.00026 0.00000 -0.00046 -0.00046 1.88003 A19 1.89500 0.00046 0.00000 0.00134 0.00132 1.89632 A20 2.00734 -0.00089 0.00000 -0.01412 -0.01412 1.99322 A21 1.87781 0.00022 0.00000 0.00375 0.00378 1.88158 A22 1.88138 0.00021 0.00000 0.00226 0.00223 1.88361 A23 1.92420 -0.00031 0.00000 -0.00089 -0.00091 1.92329 A24 1.87782 0.00031 0.00000 0.00785 0.00786 1.88568 A25 1.93930 0.00015 0.00000 -0.00005 -0.00005 1.93926 A26 1.91767 -0.00003 0.00000 0.00097 0.00097 1.91864 A27 1.97117 -0.00002 0.00000 -0.00020 -0.00020 1.97096 A28 1.87570 -0.00005 0.00000 -0.00024 -0.00024 1.87546 A29 1.87936 -0.00006 0.00000 -0.00049 -0.00049 1.87887 A30 1.87703 0.00001 0.00000 -0.00001 -0.00001 1.87702 A31 1.89799 0.00006 0.00000 0.00558 0.00559 1.90357 A32 1.97128 -0.00002 0.00000 -0.00092 -0.00093 1.97035 A33 1.95133 -0.00006 0.00000 -0.00520 -0.00521 1.94612 A34 1.87317 0.00000 0.00000 0.00093 0.00093 1.87410 A35 1.88137 0.00004 0.00000 0.00082 0.00083 1.88220 A36 1.88512 -0.00002 0.00000 -0.00092 -0.00094 1.88419 A37 2.10034 0.00007 0.00000 0.00033 0.00032 2.10067 A38 2.13646 -0.00006 0.00000 -0.00050 -0.00050 2.13596 A39 2.04633 -0.00001 0.00000 0.00021 0.00021 2.04654 A40 2.12271 0.00001 0.00000 -0.00016 -0.00016 2.12255 A41 2.09121 0.00000 0.00000 -0.00009 -0.00009 2.09112 A42 2.06927 -0.00002 0.00000 0.00024 0.00024 2.06951 A43 2.09349 -0.00001 0.00000 -0.00002 -0.00002 2.09347 A44 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A45 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A46 2.08767 0.00000 0.00000 0.00014 0.00014 2.08780 A47 2.09741 0.00000 0.00000 -0.00010 -0.00010 2.09731 A48 2.09811 0.00000 0.00000 -0.00004 -0.00004 2.09807 A49 2.09503 0.00000 0.00000 -0.00015 -0.00015 2.09488 A50 2.09560 0.00000 0.00000 0.00008 0.00008 2.09567 A51 2.09256 0.00000 0.00000 0.00008 0.00008 2.09264 A52 2.12115 0.00001 0.00000 -0.00002 -0.00002 2.12113 A53 2.09021 -0.00003 0.00000 -0.00039 -0.00039 2.08982 A54 2.07183 0.00002 0.00000 0.00042 0.00042 2.07224 A55 1.92118 0.00000 0.00000 0.00201 0.00201 1.92319 A56 1.95343 0.00002 0.00000 -0.00113 -0.00114 1.95230 A57 1.96406 -0.00003 0.00000 -0.00070 -0.00071 1.96335 A58 1.85638 0.00007 0.00000 0.00074 0.00074 1.85712 A59 1.88073 0.00004 0.00000 0.00038 0.00038 1.88111 A60 1.88341 -0.00009 0.00000 -0.00120 -0.00120 1.88221 D1 0.20268 -0.00177 0.00000 0.00750 0.00747 0.21015 D2 -3.05439 0.00066 0.00000 -0.02974 -0.02971 -3.08411 D3 -3.07103 -0.00138 0.00000 0.01643 0.01640 -3.05463 D4 -0.04492 0.00106 0.00000 -0.02081 -0.02078 -0.06570 D5 2.07578 0.00018 0.00000 -0.00092 -0.00092 2.07486 D6 -2.14685 0.00028 0.00000 0.00060 0.00060 -2.14626 D7 -0.02229 0.00015 0.00000 -0.00232 -0.00232 -0.02461 D8 -0.93605 -0.00020 0.00000 -0.00975 -0.00975 -0.94581 D9 1.12450 -0.00010 0.00000 -0.00824 -0.00824 1.11626 D10 -3.03412 -0.00023 0.00000 -0.01116 -0.01116 -3.04528 D11 -0.95994 0.00504 0.00000 0.00000 0.00000 -0.95994 D12 -2.96234 0.00379 0.00000 0.02999 0.03002 -2.93232 D13 1.20342 0.00253 0.00000 0.02357 0.02358 1.22700 D14 2.29492 0.00266 0.00000 0.03668 0.03668 2.33160 D15 0.29251 0.00141 0.00000 0.06667 0.06670 0.35921 D16 -1.82491 0.00015 0.00000 0.06025 0.06026 -1.76466 D17 1.01904 0.00058 0.00000 -0.00098 -0.00093 1.01811 D18 3.11350 0.00067 0.00000 -0.00032 -0.00026 3.11324 D19 -1.06169 0.00057 0.00000 -0.00195 -0.00189 -1.06358 D20 -1.03610 -0.00047 0.00000 0.01428 0.01418 -1.02192 D21 1.05837 -0.00038 0.00000 0.01494 0.01484 1.07321 D22 -3.11682 -0.00048 0.00000 0.01331 0.01321 -3.10361 D23 -3.07337 -0.00019 0.00000 -0.00452 -0.00447 -3.07784 D24 -0.97890 -0.00009 0.00000 -0.00385 -0.00381 -0.98271 D25 1.12909 -0.00019 0.00000 -0.00548 -0.00544 1.12365 D26 1.07709 0.00077 0.00000 0.00773 0.00774 1.08483 D27 -1.03188 0.00076 0.00000 0.01328 0.01327 -1.01861 D28 -3.12372 0.00077 0.00000 0.00953 0.00953 -3.11418 D29 -3.03949 -0.00087 0.00000 0.01921 0.01917 -3.02032 D30 1.13472 -0.00088 0.00000 0.02476 0.02470 1.15942 D31 -0.95711 -0.00087 0.00000 0.02101 0.02097 -0.93614 D32 -1.05261 0.00016 0.00000 0.00925 0.00930 -1.04331 D33 3.12160 0.00015 0.00000 0.01480 0.01483 3.13644 D34 1.02977 0.00016 0.00000 0.01105 0.01110 1.04087 D35 -3.11330 0.00035 0.00000 0.00471 0.00472 -3.10858 D36 -1.03982 0.00036 0.00000 0.00499 0.00500 -1.03482 D37 1.05583 0.00034 0.00000 0.00552 0.00553 1.06136 D38 -0.92827 -0.00033 0.00000 -0.01036 -0.01036 -0.93864 D39 1.14520 -0.00032 0.00000 -0.01007 -0.01008 1.13512 D40 -3.04233 -0.00034 0.00000 -0.00954 -0.00955 -3.05188 D41 1.11683 -0.00001 0.00000 -0.00012 -0.00012 1.11671 D42 -3.09288 0.00000 0.00000 0.00017 0.00016 -3.09272 D43 -0.99723 -0.00002 0.00000 0.00069 0.00069 -0.99654 D44 -3.11024 0.00005 0.00000 -0.02797 -0.02796 -3.13820 D45 -1.03288 0.00008 0.00000 -0.02362 -0.02361 -1.05649 D46 1.09766 -0.00001 0.00000 -0.02942 -0.02939 1.06826 D47 1.05655 -0.00011 0.00000 -0.02207 -0.02207 1.03448 D48 3.13391 -0.00007 0.00000 -0.01772 -0.01772 3.11619 D49 -1.01874 -0.00016 0.00000 -0.02351 -0.02350 -1.04224 D50 -1.01842 -0.00002 0.00000 -0.02649 -0.02651 -1.04493 D51 1.05894 0.00002 0.00000 -0.02214 -0.02216 1.03678 D52 -3.09371 -0.00007 0.00000 -0.02793 -0.02795 -3.12165 D53 1.11344 -0.00040 0.00000 0.01821 0.01822 1.13166 D54 -2.03919 -0.00040 0.00000 0.02344 0.02345 -2.01574 D55 -3.10610 0.00010 0.00000 0.02154 0.02154 -3.08456 D56 0.02445 0.00011 0.00000 0.02677 0.02677 0.05122 D57 -1.05879 0.00036 0.00000 0.02831 0.02830 -1.03050 D58 2.07176 0.00036 0.00000 0.03353 0.03352 2.10528 D59 3.13135 0.00001 0.00000 0.00529 0.00529 3.13664 D60 -0.00952 0.00002 0.00000 0.00565 0.00565 -0.00387 D61 0.00024 0.00000 0.00000 0.00033 0.00033 0.00057 D62 -3.14062 0.00001 0.00000 0.00069 0.00069 -3.13994 D63 -3.12928 -0.00001 0.00000 -0.00558 -0.00558 -3.13486 D64 0.01078 -0.00001 0.00000 -0.00550 -0.00550 0.00528 D65 0.00159 -0.00001 0.00000 -0.00051 -0.00051 0.00109 D66 -3.14153 0.00000 0.00000 -0.00043 -0.00043 3.14123 D67 -0.00165 0.00000 0.00000 0.00002 0.00002 -0.00163 D68 3.14113 0.00000 0.00000 0.00019 0.00019 3.14132 D69 3.13922 -0.00001 0.00000 -0.00034 -0.00033 3.13889 D70 -0.00118 -0.00001 0.00000 -0.00017 -0.00016 -0.00135 D71 0.00124 0.00000 0.00000 -0.00020 -0.00020 0.00103 D72 -3.14028 0.00000 0.00000 -0.00002 -0.00002 -3.14031 D73 -3.14155 -0.00001 0.00000 -0.00038 -0.00037 3.14126 D74 0.00012 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D75 0.00056 0.00000 0.00000 0.00003 0.00003 0.00059 D76 -3.14119 0.00000 0.00000 0.00025 0.00025 -3.14094 D77 -3.14111 0.00000 0.00000 -0.00015 -0.00015 -3.14126 D78 0.00033 0.00000 0.00000 0.00007 0.00007 0.00040 D79 -0.00201 0.00001 0.00000 0.00034 0.00034 -0.00168 D80 3.14109 0.00000 0.00000 0.00026 0.00026 3.14135 D81 3.13973 0.00000 0.00000 0.00012 0.00012 3.13985 D82 -0.00035 0.00000 0.00000 0.00004 0.00004 -0.00030 Item Value Threshold Converged? Maximum Force 0.001823 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.140669 0.001800 NO RMS Displacement 0.034980 0.001200 NO Predicted change in Energy=-1.695556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100619 0.459704 -0.046951 2 6 0 0.909296 -0.273770 0.732866 3 6 0 1.910523 0.169484 1.781581 4 1 0 2.622866 0.882791 1.338335 5 6 0 2.798098 -1.043598 2.175716 6 1 0 3.315829 -1.446404 1.296031 7 1 0 3.558533 -0.765780 2.912628 8 1 0 2.202278 -1.859779 2.602350 9 14 0 1.124298 0.896844 3.382954 10 6 0 0.080373 -0.449555 4.210729 11 1 0 -0.414396 -0.067646 5.111671 12 1 0 -0.703781 -0.789599 3.523945 13 1 0 0.668315 -1.327241 4.501314 14 6 0 0.010257 2.398561 3.087578 15 1 0 -0.387475 2.744418 4.049562 16 1 0 0.542201 3.240663 2.631693 17 1 0 -0.839155 2.147737 2.444086 18 6 0 2.536816 1.429985 4.532424 19 6 0 3.406145 2.472215 4.155903 20 6 0 4.449342 2.889157 4.983075 21 6 0 4.649371 2.269894 6.218863 22 6 0 3.802346 1.235188 6.616838 23 6 0 2.761592 0.823124 5.781068 24 1 0 2.114160 0.014426 6.112191 25 1 0 3.951023 0.748358 7.577664 26 1 0 5.460396 2.592726 6.866769 27 1 0 5.104993 3.696477 4.665888 28 1 0 3.268999 2.972332 3.198236 29 6 0 0.139771 1.946044 -0.270468 30 1 0 0.323136 2.165317 -1.331535 31 1 0 -0.815988 2.423094 -0.015858 32 1 0 0.924321 2.435991 0.312044 33 1 0 -0.604518 -0.081459 -0.679035 34 1 0 0.744002 -1.353054 0.711303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.589113 1.516157 0.000000 4 H 2.908565 2.154194 1.101230 0.000000 5 C 3.804807 2.498404 1.553930 2.107816 0.000000 6 H 3.971703 2.735622 2.195846 2.430460 1.097335 7 H 4.713607 3.465818 2.206790 2.464074 1.094753 8 H 4.100703 2.771678 2.208323 3.048987 1.096891 9 Si 3.606003 2.905087 1.926551 2.535029 2.832727 10 C 4.353734 3.579601 3.103775 4.060797 3.446766 11 H 5.211019 4.579146 4.068289 4.936229 4.460093 12 H 3.867702 3.264692 3.284853 4.317449 3.761036 13 H 4.919569 3.920340 3.343682 4.325384 3.166201 14 C 3.686814 3.673457 3.207089 3.490435 4.522389 15 H 4.715885 4.668142 4.129748 4.458539 5.292281 16 H 3.886368 4.011426 3.468016 3.400221 4.863319 17 H 3.152443 3.442245 3.451540 3.848164 4.846261 18 C 5.277042 4.470821 3.090023 3.241764 3.426507 19 C 5.713203 5.048948 3.629995 3.328436 4.080662 20 C 7.079180 6.371837 4.908339 4.543749 5.106313 21 C 7.951626 7.110173 5.621609 5.463546 5.545582 22 C 7.662261 6.728137 5.300418 5.420144 5.091655 23 C 6.417059 5.488034 4.140949 4.445299 4.060116 24 H 6.495202 5.520135 4.338167 4.878785 4.133161 25 H 8.546560 7.559637 6.171978 6.380541 5.807012 26 H 9.004249 8.158068 6.658291 6.445078 6.505125 27 H 7.598111 6.988232 5.564489 5.015016 5.830182 28 H 5.184898 4.709928 3.421743 2.871045 4.170730 29 C 1.503561 2.554686 3.240776 3.143965 4.689187 30 H 2.146808 3.248766 4.024256 3.749912 5.359420 31 H 2.167034 3.287898 3.967796 4.004009 5.466495 32 H 2.170961 2.742284 2.875620 2.520071 4.369423 33 H 1.090690 2.078961 3.527468 3.926266 4.544569 34 H 2.067603 1.092080 2.196449 2.987022 2.541569 6 7 8 9 10 6 H 0.000000 7 H 1.770746 0.000000 8 H 1.765600 1.769896 0.000000 9 Si 3.827383 2.985133 3.061103 0.000000 10 C 4.467365 3.725944 3.012988 1.894144 0.000000 11 H 5.511321 4.594273 4.044182 2.507246 1.096516 12 H 4.642441 4.305995 3.231068 2.491153 1.096449 13 H 4.159010 3.345522 2.498540 2.530850 1.095650 14 C 5.377751 4.757512 4.813924 1.893011 3.062376 15 H 6.233730 5.402323 5.477214 2.478580 3.232077 16 H 5.607638 5.022825 5.363881 2.529173 4.040340 17 H 5.612466 5.296015 5.033443 2.510250 3.272993 18 C 4.399399 2.913594 3.828792 1.897558 3.109705 19 C 4.852072 3.471825 4.756994 2.878553 4.427245 20 C 5.803123 4.294049 5.767975 4.193521 5.552603 21 C 6.310585 4.619138 6.010127 4.727979 5.683638 22 C 5.978179 4.217166 5.315558 4.212413 4.741392 23 C 5.057024 3.374563 4.197028 2.904671 3.357768 24 H 5.174304 3.596128 3.979873 3.034340 2.822609 25 H 6.684263 4.920287 5.883387 5.060436 5.268128 26 H 7.207417 5.525565 6.973191 5.815043 6.727158 27 H 6.403613 5.037578 6.599691 5.032871 6.530202 28 H 4.811009 3.760170 4.984202 2.990236 4.785580 29 C 4.904076 5.401298 5.195316 3.926526 5.081688 30 H 5.376323 6.088682 5.933635 4.947453 6.132959 31 H 5.810851 6.154786 5.857299 4.200723 5.188412 32 H 4.664819 4.894226 5.033122 3.440851 4.923248 33 H 4.597073 5.540697 4.669905 4.521685 4.951198 34 H 2.639112 3.621092 2.441188 3.513458 3.674602 11 12 13 14 15 11 H 0.000000 12 H 1.768003 0.000000 13 H 1.769570 1.768320 0.000000 14 C 3.218612 3.296154 4.038971 0.000000 15 H 3.006078 3.586865 4.230506 1.096915 0.000000 16 H 4.243852 4.311797 4.937320 1.095414 1.766610 17 H 3.493473 3.132469 4.310467 1.094758 1.771326 18 C 3.359773 4.055249 3.330849 3.067445 3.242278 19 C 4.686248 5.284912 4.695837 3.560731 3.804860 20 C 5.693432 6.497460 5.683860 4.851708 4.928204 21 C 5.686097 6.728991 5.633663 5.598472 5.504622 22 C 4.663026 5.828459 4.567673 5.309337 5.140358 23 C 3.365778 4.438951 3.262460 4.160137 4.075059 24 H 2.720546 3.909765 2.546657 4.388484 4.238570 25 H 5.079750 6.361222 4.954615 6.197877 5.937535 26 H 6.683646 7.785349 6.627635 6.635059 6.492862 27 H 6.695595 7.427702 6.704396 5.489260 5.608339 28 H 5.144909 5.480984 5.191136 3.310718 3.761183 29 C 5.773168 4.753198 5.810650 3.390872 4.424709 30 H 6.858934 5.775965 6.807293 4.436310 5.458620 31 H 5.714597 4.781652 6.055824 3.211634 4.100550 32 H 5.576449 4.834404 5.637148 2.922414 3.973032 33 H 5.793843 4.263374 5.477964 4.551463 5.512923 34 H 4.728361 3.213178 3.790854 4.501075 5.404951 16 17 18 19 20 16 H 0.000000 17 H 1.771391 0.000000 18 C 3.296941 4.034043 0.000000 19 C 3.334052 4.588919 1.408455 0.000000 20 C 4.573654 5.913068 2.447453 1.395104 0.000000 21 C 5.538865 6.662416 2.830621 2.417095 1.396664 22 C 5.525564 6.307784 2.446282 2.782699 2.413172 23 C 4.548489 5.084823 1.406384 2.403354 2.784562 24 H 4.999352 5.169920 2.162894 3.396618 3.871957 25 H 6.503405 7.159448 3.426089 3.870016 3.400475 26 H 6.522602 7.709895 3.917710 3.403419 2.158333 27 H 5.016451 6.532066 3.427875 2.155222 1.087314 28 H 2.797927 4.257420 2.166790 1.089060 2.141443 29 C 3.203206 2.892712 5.392579 5.526194 6.860144 30 H 4.112363 3.950512 6.310872 6.301675 7.577851 31 H 3.085874 2.475415 5.737109 5.935690 7.275318 32 H 2.484811 2.781824 4.628585 4.575590 5.869384 33 H 4.828289 3.844249 6.269907 6.781098 8.150187 34 H 4.983057 4.214791 5.055734 5.795253 7.069224 21 22 23 24 25 21 C 0.000000 22 C 1.395153 0.000000 23 C 2.418371 1.396953 0.000000 24 H 3.394968 2.143572 1.087567 0.000000 25 H 2.156177 1.087334 2.155944 2.461774 0.000000 26 H 1.087089 2.157430 3.404964 4.291190 2.487020 27 H 2.157421 3.400153 3.871861 4.959271 4.301336 28 H 3.394560 3.871559 3.398172 4.309755 4.958892 29 C 7.909032 7.832928 6.689991 6.954688 8.806433 30 H 8.702630 8.726207 7.637844 7.952556 9.723331 31 H 8.292489 8.169014 6.997380 7.206971 9.120894 32 H 6.985278 7.033875 5.990587 6.396984 8.049738 33 H 8.984053 8.624602 7.340428 7.315815 9.466500 34 H 7.662302 7.136372 5.874430 5.737327 7.864339 26 27 28 29 30 26 H 0.000000 27 H 2.487661 0.000000 28 H 4.290041 2.459524 0.000000 29 C 8.925659 7.216997 4.783016 0.000000 30 H 9.684333 7.821744 5.463351 1.098893 0.000000 31 H 9.316239 7.654950 5.226775 1.098126 1.759278 32 H 7.972764 6.166263 3.757031 1.093109 1.770886 33 H 10.043584 8.685591 6.273993 2.198103 2.516803 34 H 8.700764 7.755948 5.591905 3.494712 4.090140 31 32 33 34 31 H 0.000000 32 H 1.770977 0.000000 33 H 2.599483 3.107593 0.000000 34 H 4.149895 3.814287 2.317002 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0813184 0.3426230 0.3300057 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8137320828 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.001320 -0.001257 0.003102 Rot= 1.000000 -0.000205 -0.000145 -0.000736 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) = -796.935914997 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 0.006146703 0.000343631 -0.006016496 2 6 -0.010645747 0.000966395 0.009899448 3 6 0.009758289 -0.007776352 -0.006045797 4 1 -0.005117444 0.006402312 0.002153647 5 6 -0.000030501 -0.000034125 -0.000057650 6 1 0.000007277 0.000000501 0.000000967 7 1 0.000007502 0.000005813 0.000001045 8 1 0.000006651 0.000007611 -0.000004078 9 14 -0.000053978 0.000009448 -0.000005105 10 6 -0.000001338 -0.000025659 0.000053845 11 1 0.000002979 0.000001566 -0.000007595 12 1 0.000002062 -0.000009531 -0.000004304 13 1 0.000001145 0.000004388 -0.000025094 14 6 -0.000030184 0.000064311 -0.000045498 15 1 0.000001041 -0.000005928 0.000001667 16 1 0.000024653 0.000006426 -0.000000919 17 1 -0.000024916 0.000010159 0.000019222 18 6 -0.000000887 0.000032782 -0.000015751 19 6 -0.000001877 0.000007678 0.000000320 20 6 -0.000006902 0.000003796 0.000005602 21 6 0.000006550 -0.000003112 -0.000004606 22 6 0.000003584 0.000001076 -0.000009040 23 6 0.000011338 -0.000018700 -0.000008668 24 1 0.000004657 0.000003097 0.000005783 25 1 0.000007375 0.000002511 -0.000001698 26 1 0.000001663 0.000002098 -0.000003249 27 1 -0.000000127 0.000003732 0.000001288 28 1 0.000002471 -0.000003916 0.000000874 29 6 -0.000064720 0.000040790 0.000059824 30 1 0.000002763 -0.000001898 0.000010746 31 1 -0.000008533 -0.000012483 0.000047841 32 1 0.000045621 -0.000026753 -0.000000756 33 1 -0.000003102 -0.000008369 0.000003530 34 1 -0.000054070 0.000006705 -0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010645747 RMS 0.002323092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006471412 RMS 0.000779444 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= -1.68D-04 DEPred=-1.70D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 6.7879D-01 4.9642D-01 Trust test= 9.92D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00083 0.00139 0.00233 0.00307 Eigenvalues --- 0.00381 0.01219 0.01244 0.01846 0.02016 Eigenvalues --- 0.02059 0.02143 0.02176 0.02297 0.02406 Eigenvalues --- 0.02411 0.02507 0.02538 0.02856 0.03047 Eigenvalues --- 0.03334 0.03642 0.03955 0.04343 0.04609 Eigenvalues --- 0.04777 0.05210 0.05336 0.05441 0.05482 Eigenvalues --- 0.06705 0.06907 0.08219 0.08877 0.11099 Eigenvalues --- 0.11865 0.12325 0.12771 0.13051 0.13266 Eigenvalues --- 0.13443 0.13803 0.14269 0.14303 0.14526 Eigenvalues --- 0.14973 0.15471 0.15519 0.15901 0.16007 Eigenvalues --- 0.16038 0.16087 0.16351 0.16810 0.16994 Eigenvalues --- 0.17134 0.18652 0.19668 0.19869 0.20068 Eigenvalues --- 0.20721 0.21774 0.21977 0.23357 0.27533 Eigenvalues --- 0.30650 0.32527 0.33415 0.33546 0.33826 Eigenvalues --- 0.33921 0.33964 0.34061 0.34116 0.34220 Eigenvalues --- 0.34252 0.34318 0.34501 0.34631 0.34721 Eigenvalues --- 0.34877 0.35041 0.35119 0.35132 0.35159 Eigenvalues --- 0.35203 0.35277 0.35307 0.38520 0.41521 Eigenvalues --- 0.41742 0.45566 0.45796 0.46734 0.60079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.26918641D-06 EMin= 5.47698188D-04 Quartic linear search produced a step of 0.01028. Iteration 1 RMS(Cart)= 0.01753230 RMS(Int)= 0.00007472 Iteration 2 RMS(Cart)= 0.00013170 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53537 -0.00008 0.00000 -0.00006 -0.00006 2.53531 R2 2.84132 -0.00002 0.00000 0.00006 0.00007 2.84139 R3 2.06111 0.00000 0.00000 -0.00004 -0.00004 2.06106 R4 2.86512 -0.00013 -0.00003 -0.00035 -0.00039 2.86474 R5 2.06373 0.00000 0.00000 -0.00002 -0.00002 2.06371 R6 2.08102 -0.00003 -0.00001 0.00000 -0.00001 2.08102 R7 2.93650 0.00000 -0.00003 -0.00013 -0.00015 2.93635 R8 3.64065 0.00003 -0.00001 0.00041 0.00040 3.64105 R9 2.07366 0.00000 0.00000 0.00002 0.00002 2.07368 R10 2.06878 0.00001 0.00000 0.00011 0.00011 2.06890 R11 2.07282 -0.00001 0.00000 -0.00009 -0.00009 2.07273 R12 3.57941 0.00002 0.00000 0.00016 0.00017 3.57958 R13 3.57727 0.00008 -0.00001 0.00030 0.00029 3.57757 R14 3.58586 0.00001 -0.00001 0.00014 0.00013 3.58599 R15 2.07211 -0.00001 0.00000 -0.00004 -0.00004 2.07208 R16 2.07199 0.00001 0.00000 0.00008 0.00008 2.07207 R17 2.07048 -0.00001 0.00000 0.00000 0.00001 2.07048 R18 2.07287 0.00000 0.00000 -0.00001 -0.00001 2.07286 R19 2.07003 0.00002 0.00000 -0.00006 -0.00006 2.06997 R20 2.06879 0.00001 0.00001 0.00004 0.00005 2.06884 R21 2.66159 0.00000 0.00000 0.00003 0.00003 2.66162 R22 2.65768 0.00001 0.00000 -0.00004 -0.00004 2.65764 R23 2.63636 0.00000 0.00000 -0.00007 -0.00007 2.63630 R24 2.05803 0.00000 0.00000 -0.00001 -0.00001 2.05802 R25 2.63931 -0.00001 0.00000 0.00004 0.00004 2.63935 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63646 0.00000 0.00000 -0.00003 -0.00003 2.63643 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63986 0.00000 0.00000 0.00003 0.00003 2.63989 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05520 0.00000 0.00000 -0.00002 -0.00002 2.05518 R32 2.07661 -0.00001 0.00000 -0.00011 -0.00011 2.07649 R33 2.07516 0.00001 0.00000 -0.00005 -0.00005 2.07510 R34 2.06568 0.00002 0.00001 0.00018 0.00018 2.06586 A1 2.22829 -0.00016 -0.00004 -0.00058 -0.00063 2.22767 A2 2.04347 0.00007 0.00003 0.00028 0.00031 2.04377 A3 2.00553 0.00009 0.00002 0.00053 0.00055 2.00608 A4 2.26561 -0.00013 -0.00010 -0.00080 -0.00090 2.26471 A5 2.02370 0.00044 0.00001 0.00015 0.00016 2.02386 A6 1.98508 0.00007 0.00005 0.00076 0.00081 1.98589 A7 1.91573 0.00011 -0.00001 -0.00034 -0.00035 1.91537 A8 1.90118 0.00083 -0.00004 -0.00018 -0.00022 1.90096 A9 1.99964 -0.00070 -0.00007 0.00198 0.00192 2.00156 A10 1.81138 0.00224 -0.00023 -0.00013 -0.00036 1.81102 A11 1.93264 -0.00207 0.00023 -0.00199 -0.00176 1.93087 A12 1.89337 -0.00007 0.00011 0.00048 0.00059 1.89396 A13 1.93127 0.00001 0.00002 -0.00011 -0.00010 1.93117 A14 1.94913 -0.00001 -0.00001 0.00030 0.00029 1.94943 A15 1.94902 0.00000 -0.00001 -0.00003 -0.00004 1.94898 A16 1.88078 0.00000 0.00000 -0.00029 -0.00029 1.88050 A17 1.87020 0.00000 0.00000 0.00003 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1.92319 0.00002 0.00002 0.00032 0.00034 1.92352 A56 1.95230 -0.00002 -0.00001 0.00006 0.00004 1.95234 A57 1.96335 -0.00006 -0.00001 -0.00053 -0.00054 1.96281 A58 1.85712 0.00003 0.00001 0.00040 0.00040 1.85752 A59 1.88111 0.00000 0.00000 -0.00019 -0.00019 1.88092 A60 1.88221 0.00003 -0.00001 -0.00001 -0.00002 1.88219 D1 0.21015 -0.00170 0.00008 -0.00296 -0.00288 0.20727 D2 -3.08411 0.00157 -0.00031 -0.00192 -0.00223 -3.08633 D3 -3.05463 -0.00164 0.00017 -0.00059 -0.00043 -3.05506 D4 -0.06570 0.00162 -0.00021 0.00044 0.00023 -0.06547 D5 2.07486 0.00003 -0.00001 0.00990 0.00989 2.08476 D6 -2.14626 0.00007 0.00001 0.01064 0.01064 -2.13561 D7 -0.02461 0.00005 -0.00002 0.01028 0.01026 -0.01435 D8 -0.94581 -0.00002 -0.00010 0.00759 0.00749 -0.93831 D9 1.11626 0.00001 -0.00008 0.00833 0.00824 1.12450 D10 -3.04528 0.00000 -0.00011 0.00797 0.00786 -3.03742 D11 -0.95994 0.00647 0.00000 0.00000 0.00000 -0.95993 D12 -2.93232 0.00331 0.00031 0.00042 0.00073 -2.93159 D13 1.22700 0.00326 0.00024 -0.00143 -0.00118 1.22581 D14 2.33160 0.00324 0.00038 -0.00098 -0.00060 2.33100 D15 0.35921 0.00008 0.00069 -0.00056 0.00013 0.35934 D16 -1.76466 0.00002 0.00062 -0.00241 -0.00179 -1.76644 D17 1.01811 0.00067 -0.00001 0.00196 0.00196 1.02006 D18 3.11324 0.00067 0.00000 0.00172 0.00172 3.11496 D19 -1.06358 0.00067 -0.00002 0.00203 0.00201 -1.06157 D20 -1.02192 -0.00096 0.00015 0.00250 0.00264 -1.01928 D21 1.07321 -0.00097 0.00015 0.00225 0.00241 1.07562 D22 -3.10361 -0.00097 0.00014 0.00256 0.00269 -3.10092 D23 -3.07784 0.00030 -0.00005 0.00463 0.00458 -3.07326 D24 -0.98271 0.00030 -0.00004 0.00439 0.00435 -0.97837 D25 1.12365 0.00030 -0.00006 0.00469 0.00463 1.12829 D26 1.08483 0.00090 0.00008 0.01090 0.01098 1.09580 D27 -1.01861 0.00087 0.00014 0.00966 0.00980 -1.00881 D28 -3.11418 0.00091 0.00010 0.01025 0.01035 -3.10383 D29 -3.02032 -0.00120 0.00020 0.01035 0.01055 -3.00977 D30 1.15942 -0.00122 0.00025 0.00912 0.00937 1.16879 D31 -0.93614 -0.00119 0.00022 0.00971 0.00992 -0.92622 D32 -1.04331 0.00035 0.00010 0.00942 0.00952 -1.03379 D33 3.13644 0.00032 0.00015 0.00819 0.00834 -3.13841 D34 1.04087 0.00036 0.00011 0.00878 0.00889 1.04976 D35 -3.10858 -0.00001 0.00005 -0.00155 -0.00150 -3.11008 D36 -1.03482 -0.00001 0.00005 -0.00128 -0.00123 -1.03604 D37 1.06136 -0.00002 0.00006 -0.00135 -0.00129 1.06007 D38 -0.93864 0.00001 -0.00011 0.00010 -0.00001 -0.93865 D39 1.13512 0.00001 -0.00010 0.00037 0.00026 1.13539 D40 -3.05188 0.00000 -0.00010 0.00030 0.00020 -3.05168 D41 1.11671 0.00000 0.00000 -0.00040 -0.00040 1.11631 D42 -3.09272 0.00001 0.00000 -0.00013 -0.00013 -3.09284 D43 -0.99654 0.00000 0.00001 -0.00020 -0.00019 -0.99673 D44 -3.13820 0.00002 -0.00029 0.00011 -0.00017 -3.13837 D45 -1.05649 0.00001 -0.00024 0.00009 -0.00015 -1.05664 D46 1.06826 0.00003 -0.00030 0.00037 0.00007 1.06833 D47 1.03448 0.00001 -0.00023 -0.00108 -0.00131 1.03317 D48 3.11619 0.00000 -0.00018 -0.00111 -0.00129 3.11490 D49 -1.04224 0.00001 -0.00024 -0.00083 -0.00107 -1.04331 D50 -1.04493 -0.00001 -0.00027 -0.00077 -0.00104 -1.04597 D51 1.03678 -0.00002 -0.00023 -0.00079 -0.00102 1.03577 D52 -3.12165 -0.00001 -0.00029 -0.00051 -0.00080 -3.12245 D53 1.13166 0.00001 0.00019 0.01959 0.01978 1.15144 D54 -2.01574 0.00001 0.00024 0.02190 0.02214 -1.99360 D55 -3.08456 0.00000 0.00022 0.01919 0.01941 -3.06515 D56 0.05122 0.00000 0.00028 0.02150 0.02178 0.07300 D57 -1.03050 0.00002 0.00029 0.01915 0.01944 -1.01105 D58 2.10528 0.00003 0.00034 0.02146 0.02181 2.12709 D59 3.13664 0.00000 0.00005 0.00216 0.00221 3.13885 D60 -0.00387 0.00000 0.00006 0.00239 0.00245 -0.00141 D61 0.00057 0.00000 0.00000 -0.00004 -0.00003 0.00053 D62 -3.13994 0.00000 0.00001 0.00020 0.00020 -3.13973 D63 -3.13486 0.00000 -0.00006 -0.00230 -0.00235 -3.13722 D64 0.00528 0.00000 -0.00006 -0.00263 -0.00268 0.00259 D65 0.00109 0.00000 -0.00001 -0.00005 -0.00006 0.00103 D66 3.14123 0.00000 0.00000 -0.00038 -0.00039 3.14084 D67 -0.00163 0.00001 0.00000 0.00011 0.00011 -0.00152 D68 3.14132 0.00000 0.00000 0.00022 0.00022 3.14154 D69 3.13889 0.00000 0.00000 -0.00012 -0.00012 3.13877 D70 -0.00135 0.00000 0.00000 -0.00001 -0.00002 -0.00136 D71 0.00103 0.00000 0.00000 -0.00010 -0.00010 0.00093 D72 -3.14031 0.00000 0.00000 0.00010 0.00010 -3.14021 D73 3.14126 0.00000 0.00000 -0.00020 -0.00021 3.14106 D74 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D75 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D76 -3.14094 0.00000 0.00000 0.00026 0.00026 -3.14068 D77 -3.14126 0.00000 0.00000 -0.00019 -0.00019 -3.14145 D78 0.00040 0.00000 0.00000 0.00006 0.00006 0.00046 D79 -0.00168 0.00000 0.00000 0.00007 0.00007 -0.00160 D80 3.14135 0.00000 0.00000 0.00040 0.00040 -3.14143 D81 3.13985 0.00000 0.00000 -0.00018 -0.00018 3.13967 D82 -0.00030 0.00000 0.00000 0.00014 0.00014 -0.00016 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.059659 0.001800 NO RMS Displacement 0.017544 0.001200 NO Predicted change in Energy=-2.773771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109851 0.465562 -0.051252 2 6 0 0.908860 -0.274922 0.731842 3 6 0 1.907135 0.160720 1.786250 4 1 0 2.626471 0.869563 1.347167 5 6 0 2.784884 -1.058471 2.183208 6 1 0 3.306140 -1.461999 1.305926 7 1 0 3.542239 -0.787215 2.925804 8 1 0 2.181430 -1.872191 2.603647 9 14 0 1.120372 0.894549 3.384659 10 6 0 0.077466 -0.448817 4.218825 11 1 0 -0.416113 -0.063352 5.118880 12 1 0 -0.707593 -0.792112 3.534631 13 1 0 0.665916 -1.325256 4.512144 14 6 0 0.006253 2.395500 3.084720 15 1 0 -0.391201 2.744039 4.045844 16 1 0 0.537721 3.236431 2.626201 17 1 0 -0.843429 2.142829 2.442263 18 6 0 2.533802 1.432346 4.530946 19 6 0 3.388173 2.488809 4.159842 20 6 0 4.433250 2.907873 4.983501 21 6 0 4.650436 2.276352 6.210181 22 6 0 3.818494 1.227425 6.602648 23 6 0 2.775634 0.813440 5.770435 24 1 0 2.139836 -0.006185 6.097169 25 1 0 3.980426 0.731165 7.556479 26 1 0 5.462956 2.600883 6.855361 27 1 0 5.077006 3.726439 4.670800 28 1 0 3.237429 2.998694 3.209400 29 6 0 0.159676 1.952453 -0.269135 30 1 0 0.341856 2.174800 -1.329704 31 1 0 -0.791472 2.435861 -0.009417 32 1 0 0.949924 2.433653 0.313147 33 1 0 -0.595589 -0.069222 -0.688366 34 1 0 0.736346 -1.353001 0.707415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341629 0.000000 3 C 2.588354 1.515953 0.000000 4 H 2.907262 2.153756 1.101226 0.000000 5 C 3.804116 2.497975 1.553848 2.107457 0.000000 6 H 3.971610 2.735996 2.195710 2.428957 1.097345 7 H 4.713131 3.465631 2.206972 2.464881 1.094812 8 H 4.099392 2.770262 2.208189 3.048609 1.096844 9 Si 3.607030 2.906860 1.926762 2.533837 2.833438 10 C 4.367001 3.588941 3.104294 4.059799 3.441733 11 H 5.223664 4.587638 4.068674 4.934923 4.455874 12 H 3.886968 3.276589 3.286568 4.319971 3.754290 13 H 4.933642 3.931018 3.343538 4.321815 3.159927 14 C 3.683710 3.671769 3.208367 3.494727 4.523652 15 H 4.714733 4.667643 4.130575 4.461262 5.293015 16 H 3.876796 4.006987 3.469987 3.406005 4.867460 17 H 3.152711 3.441159 3.453217 3.854951 4.845625 18 C 5.273211 4.470838 3.089191 3.234464 3.432067 19 C 5.707385 5.053354 3.639699 3.333659 4.105391 20 C 7.071450 6.374019 4.914318 4.543355 5.127439 21 C 7.943640 7.107784 5.618965 5.452008 5.551381 22 C 7.655642 6.722304 5.290448 5.400839 5.081841 23 C 6.412446 5.482408 4.129657 4.426138 4.046274 24 H 6.492032 5.511285 4.320420 4.854510 4.103959 25 H 8.539876 7.551318 6.157880 6.356721 5.788277 26 H 8.995367 8.155215 6.655384 6.432986 6.510909 27 H 7.589712 6.992834 5.575219 5.021294 5.859803 28 H 5.179803 4.719861 3.442257 2.893851 4.209329 29 C 1.503596 2.554297 3.238600 3.141682 4.687363 30 H 2.147035 3.251554 4.026883 3.753498 5.363113 31 H 2.167075 3.284652 3.960198 3.996992 5.459696 32 H 2.170690 2.741054 2.872719 2.515231 4.365678 33 H 1.090666 2.079103 3.527071 3.925097 4.544464 34 H 2.067666 1.092067 2.196812 2.986913 2.541894 6 7 8 9 10 6 H 0.000000 7 H 1.770616 0.000000 8 H 1.765590 1.769960 0.000000 9 Si 3.827797 2.984010 3.064420 0.000000 10 C 4.464958 3.713632 3.010225 1.894232 0.000000 11 H 5.509083 4.582806 4.042960 2.507167 1.096496 12 H 4.639604 4.293224 3.221763 2.491741 1.096490 13 H 4.155636 3.328542 2.497655 2.530867 1.095653 14 C 5.379002 4.760055 4.814147 1.893166 3.062907 15 H 6.234440 5.403350 5.477950 2.478434 3.231703 16 H 5.610928 5.030568 5.366591 2.529655 4.040957 17 H 5.612928 5.296513 5.029532 2.510543 3.274270 18 C 4.401646 2.918883 3.841694 1.897626 3.109627 19 C 4.874469 3.504129 4.785007 2.878454 4.426500 20 C 5.821573 4.322232 5.795119 4.193439 5.552022 21 C 6.311427 4.626086 6.026068 4.728035 5.683670 22 C 5.962447 4.201699 5.317857 4.212615 4.742118 23 C 5.038939 3.352865 4.194549 2.904893 3.358705 24 H 5.141563 3.554476 3.960860 3.034525 2.824442 25 H 6.658381 4.892917 5.877449 5.060701 5.269288 26 H 7.207988 5.532610 6.989555 5.815100 6.727220 27 H 6.432591 5.076770 6.633411 5.032764 6.529352 28 H 4.850331 3.808732 5.020716 2.989995 4.784311 29 C 4.903013 5.399551 5.193098 3.923303 5.090643 30 H 5.381434 6.093056 5.935774 4.946751 6.143243 31 H 5.806364 6.146933 5.850261 4.189336 5.191767 32 H 4.659772 4.890815 5.030238 3.439779 4.931951 33 H 4.597882 5.540700 4.669034 4.523595 4.967657 34 H 2.640822 3.621381 2.439984 3.516616 3.685332 11 12 13 14 15 11 H 0.000000 12 H 1.768021 0.000000 13 H 1.769553 1.768135 0.000000 14 C 3.219030 3.297403 4.039396 0.000000 15 H 3.005574 3.586894 4.230142 1.096908 0.000000 16 H 4.244033 4.313376 4.937834 1.095383 1.766559 17 H 3.494870 3.134581 4.311629 1.094784 1.771280 18 C 3.359282 4.055552 3.330724 3.067203 3.242145 19 C 4.680371 5.284944 4.699138 3.549926 3.789697 20 C 5.688833 6.497490 5.686331 4.844192 4.917456 21 C 5.686394 6.729229 5.633056 5.599209 5.506468 22 C 4.669000 5.828955 4.563457 5.317273 5.153532 23 C 3.373505 4.439538 3.257028 4.169586 4.090266 24 H 2.737369 3.910516 2.534699 4.403989 4.263546 25 H 5.089469 6.361852 4.948013 6.209726 5.957126 26 H 6.684082 7.785585 6.626977 6.635927 6.495001 27 H 6.688621 7.427636 6.708391 5.477188 5.590793 28 H 5.135232 5.480801 5.196765 3.289359 3.732485 29 C 5.781498 4.770056 5.818959 3.386470 4.421438 30 H 6.867902 5.793589 6.817814 4.432660 5.455081 31 H 5.717202 4.794489 6.059249 3.195571 4.086603 32 H 5.585353 4.850865 5.642840 2.928070 3.978440 33 H 5.810023 4.285887 5.496756 4.546785 5.510804 34 H 4.738395 3.223773 3.805482 4.498430 5.403907 16 17 18 19 20 16 H 0.000000 17 H 1.771263 0.000000 18 C 3.296530 4.033989 0.000000 19 C 3.322058 4.579981 1.408468 0.000000 20 C 4.565080 5.906481 2.447425 1.395068 0.000000 21 C 5.539051 6.663151 2.830604 2.417093 1.396686 22 C 5.532784 6.315084 2.446298 2.782727 2.413186 23 C 4.556901 5.093292 1.406365 2.403347 2.784529 24 H 5.012879 5.184252 2.162785 3.396554 3.871916 25 H 6.514309 7.170605 3.426110 3.870042 3.400488 26 H 6.522856 7.710754 3.917694 3.403397 2.158332 27 H 5.002559 6.521177 3.427872 2.155218 1.087315 28 H 2.772194 4.239623 2.166799 1.089057 2.141418 29 C 3.189747 2.897265 5.380312 5.506969 6.838600 30 H 4.100561 3.953942 6.301038 6.285997 7.558667 31 H 3.058455 2.469677 5.716588 5.903808 7.242219 32 H 2.482858 2.798898 4.615313 4.554686 5.845567 33 H 4.816439 3.841280 6.268095 6.776356 8.143856 34 H 4.978361 4.210251 5.060474 5.806113 7.078634 21 22 23 24 25 21 C 0.000000 22 C 1.395137 0.000000 23 C 2.418340 1.396967 0.000000 24 H 3.394976 2.143640 1.087557 0.000000 25 H 2.156162 1.087332 2.155979 2.461918 0.000000 26 H 1.087090 2.157430 3.404954 4.291245 2.487027 27 H 2.157407 3.400141 3.871831 4.959232 4.301313 28 H 3.394562 3.871583 3.398159 4.309665 4.958914 29 C 7.890081 7.818824 6.679596 6.948894 8.793743 30 H 8.684701 8.712447 7.628142 7.946564 9.710176 31 H 8.265785 8.150552 6.983064 7.200455 9.106030 32 H 6.963731 7.017229 5.978320 6.389337 8.034194 33 H 8.978444 8.621155 7.338962 7.316421 9.463510 34 H 7.666338 7.135265 5.872507 5.730022 7.859866 26 27 28 29 30 26 H 0.000000 27 H 2.487598 0.000000 28 H 4.290018 2.459542 0.000000 29 C 8.905261 7.192365 4.761028 0.000000 30 H 9.664496 7.799696 5.446706 1.098833 0.000000 31 H 9.288179 7.616367 5.187446 1.098098 1.759472 32 H 7.949591 6.139482 3.733662 1.093205 1.770793 33 H 10.037093 8.677905 6.268709 2.198488 2.515105 34 H 8.704670 7.768556 5.608261 3.494599 4.092781 31 32 33 34 31 H 0.000000 32 H 1.771019 0.000000 33 H 2.602842 3.107414 0.000000 34 H 4.147716 3.813111 2.317400 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0769671 0.3436109 0.3300909 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8567920394 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000717 -0.002118 -0.000363 Rot= 1.000000 0.000059 -0.000067 -0.000262 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) = -796.935918200 A.U. after 10 cycles NFock= 10 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 0.006102567 0.000350977 -0.005895920 2 6 -0.010781215 0.001056299 0.009767095 3 6 0.009752499 -0.007803915 -0.006006456 4 1 -0.005075832 0.006450038 0.002131568 5 6 0.000007777 -0.000029772 0.000009381 6 1 -0.000006699 0.000005336 0.000007039 7 1 0.000001200 0.000007601 0.000002131 8 1 0.000001188 -0.000008573 0.000007064 9 14 0.000006068 0.000005833 -0.000003300 10 6 -0.000028653 -0.000025997 0.000023819 11 1 0.000007464 0.000008694 0.000003380 12 1 0.000011521 0.000001742 -0.000010636 13 1 0.000005481 0.000010691 -0.000018100 14 6 -0.000022675 0.000014777 -0.000019732 15 1 -0.000002096 -0.000013183 0.000011538 16 1 0.000011512 -0.000002800 -0.000005408 17 1 -0.000001559 -0.000008610 0.000020231 18 6 0.000021783 0.000022131 -0.000033089 19 6 -0.000019906 -0.000004884 -0.000000524 20 6 0.000015581 0.000001463 0.000030560 21 6 0.000009621 0.000015109 -0.000019346 22 6 -0.000016630 -0.000011606 -0.000014402 23 6 0.000007089 -0.000001922 0.000005862 24 1 0.000001461 -0.000000821 0.000010308 25 1 0.000006213 -0.000000642 -0.000002548 26 1 0.000001025 0.000000010 -0.000002527 27 1 -0.000002141 0.000002961 -0.000003666 28 1 0.000009158 -0.000009793 0.000005605 29 6 0.000014313 0.000005137 0.000017063 30 1 -0.000008109 -0.000003548 -0.000004245 31 1 -0.000014306 0.000001058 0.000011326 32 1 0.000006676 -0.000032659 -0.000011765 33 1 -0.000010745 0.000001128 -0.000003172 34 1 -0.000009629 -0.000002260 -0.000009133 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781215 RMS 0.002319753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006510998 RMS 0.000783414 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= -3.20D-06 DEPred=-2.77D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 8.3487D-01 1.9237D-01 Trust test= 1.15D+00 RLast= 6.41D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00053 0.00084 0.00135 0.00212 0.00294 Eigenvalues --- 0.00384 0.01220 0.01241 0.01873 0.02021 Eigenvalues --- 0.02055 0.02143 0.02177 0.02297 0.02407 Eigenvalues --- 0.02414 0.02514 0.02592 0.02861 0.03078 Eigenvalues --- 0.03402 0.03628 0.03926 0.04340 0.04616 Eigenvalues --- 0.04788 0.05211 0.05331 0.05442 0.05480 Eigenvalues --- 0.06695 0.06893 0.08211 0.08840 0.11121 Eigenvalues --- 0.11676 0.12320 0.12773 0.13032 0.13266 Eigenvalues --- 0.13437 0.13782 0.14272 0.14324 0.14529 Eigenvalues --- 0.14972 0.15418 0.15556 0.15887 0.16006 Eigenvalues --- 0.16035 0.16076 0.16312 0.16809 0.17004 Eigenvalues --- 0.17129 0.18662 0.19690 0.19887 0.20075 Eigenvalues --- 0.21010 0.21767 0.21980 0.23354 0.27562 Eigenvalues --- 0.30743 0.32490 0.33401 0.33459 0.33827 Eigenvalues --- 0.33921 0.33947 0.34070 0.34115 0.34192 Eigenvalues --- 0.34244 0.34316 0.34502 0.34633 0.34724 Eigenvalues --- 0.34869 0.34982 0.35122 0.35132 0.35160 Eigenvalues --- 0.35211 0.35273 0.35304 0.38137 0.41527 Eigenvalues --- 0.41741 0.45568 0.45796 0.46734 0.59976 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.50756877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18850 -0.18850 Iteration 1 RMS(Cart)= 0.00515754 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 -0.00002 -0.00001 0.00001 -0.00001 2.53531 R2 2.84139 -0.00003 0.00001 -0.00003 -0.00002 2.84137 R3 2.06106 0.00001 -0.00001 0.00001 0.00000 2.06106 R4 2.86474 0.00000 -0.00007 0.00000 -0.00007 2.86466 R5 2.06371 0.00000 0.00000 0.00002 0.00001 2.06372 R6 2.08102 -0.00001 0.00000 -0.00003 -0.00003 2.08098 R7 2.93635 0.00003 -0.00003 0.00009 0.00006 2.93641 R8 3.64105 -0.00001 0.00008 -0.00004 0.00004 3.64109 R9 2.07368 -0.00001 0.00000 -0.00003 -0.00002 2.07366 R10 2.06890 0.00000 0.00002 0.00003 0.00005 2.06894 R11 2.07273 0.00001 -0.00002 0.00001 -0.00001 2.07273 R12 3.57958 0.00000 0.00003 0.00009 0.00012 3.57970 R13 3.57757 0.00000 0.00006 -0.00003 0.00003 3.57760 R14 3.58599 0.00001 0.00002 0.00003 0.00006 3.58605 R15 2.07208 0.00000 -0.00001 0.00000 -0.00001 2.07207 R16 2.07207 0.00000 0.00001 0.00001 0.00002 2.07209 R17 2.07048 -0.00001 0.00000 -0.00004 -0.00004 2.07044 R18 2.07286 0.00001 0.00000 0.00001 0.00001 2.07287 R19 2.06997 0.00001 -0.00001 -0.00003 -0.00004 2.06993 R20 2.06884 -0.00001 0.00001 0.00000 0.00001 2.06885 R21 2.66162 -0.00001 0.00000 -0.00005 -0.00004 2.66158 R22 2.65764 0.00001 -0.00001 0.00005 0.00004 2.65768 R23 2.63630 0.00002 -0.00001 0.00005 0.00003 2.63633 R24 2.05802 -0.00001 0.00000 -0.00004 -0.00004 2.05798 R25 2.63935 -0.00002 0.00001 -0.00005 -0.00004 2.63931 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63643 0.00001 -0.00001 0.00002 0.00002 2.63644 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63989 -0.00001 0.00001 -0.00004 -0.00004 2.63985 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05518 0.00000 0.00000 0.00001 0.00001 2.05519 R32 2.07649 0.00000 -0.00002 -0.00001 -0.00003 2.07646 R33 2.07510 0.00001 -0.00001 0.00002 0.00001 2.07512 R34 2.06586 -0.00001 0.00003 0.00001 0.00004 2.06590 A1 2.22767 -0.00005 -0.00012 -0.00035 -0.00047 2.22720 A2 2.04377 0.00003 0.00006 0.00019 0.00025 2.04402 A3 2.00608 0.00002 0.00010 0.00013 0.00023 2.00631 A4 2.26471 0.00004 -0.00017 -0.00041 -0.00058 2.26413 A5 2.02386 0.00039 0.00003 0.00014 0.00017 2.02403 A6 1.98589 -0.00006 0.00015 0.00020 0.00035 1.98624 A7 1.91537 0.00009 -0.00007 0.00007 0.00001 1.91538 A8 1.90096 0.00090 -0.00004 0.00020 0.00015 1.90111 A9 2.00156 -0.00068 0.00036 -0.00009 0.00027 2.00183 A10 1.81102 0.00225 -0.00007 0.00003 -0.00004 1.81098 A11 1.93087 -0.00202 -0.00033 0.00003 -0.00030 1.93057 A12 1.89396 -0.00020 0.00011 -0.00022 -0.00011 1.89385 A13 1.93117 0.00000 -0.00002 -0.00001 -0.00003 1.93114 A14 1.94943 -0.00001 0.00006 -0.00007 -0.00002 1.94941 A15 1.94898 0.00001 -0.00001 0.00008 0.00007 1.94905 A16 1.88050 0.00000 -0.00005 -0.00003 -0.00008 1.88041 A17 1.87023 0.00000 0.00001 0.00003 0.00003 1.87026 A18 1.88011 0.00000 0.00002 0.00000 0.00002 1.88013 A19 1.89657 -0.00001 0.00005 -0.00026 -0.00021 1.89636 A20 1.99416 0.00002 0.00018 0.00019 0.00037 1.99452 A21 1.88065 -0.00001 -0.00018 0.00006 -0.00012 1.88053 A22 1.88391 -0.00001 0.00006 -0.00042 -0.00037 1.88354 A23 1.92310 0.00001 -0.00004 -0.00001 -0.00005 1.92305 A24 1.88530 0.00000 -0.00007 0.00044 0.00037 1.88568 A25 1.93907 -0.00001 -0.00004 0.00007 0.00003 1.93910 A26 1.91925 -0.00002 0.00012 -0.00021 -0.00010 1.91915 A27 1.97088 -0.00002 -0.00002 -0.00008 -0.00010 1.97078 A28 1.87546 0.00002 0.00000 0.00012 0.00012 1.87558 A29 1.87886 0.00002 0.00000 0.00013 0.00013 1.87899 A30 1.87668 0.00001 -0.00006 -0.00001 -0.00007 1.87661 A31 1.90322 -0.00002 -0.00007 -0.00013 -0.00020 1.90302 A32 1.97082 -0.00001 0.00009 0.00030 0.00039 1.97121 A33 1.94629 0.00000 0.00003 -0.00043 -0.00040 1.94589 A34 1.87407 0.00002 -0.00001 0.00019 0.00018 1.87425 A35 1.88211 0.00000 -0.00002 -0.00003 -0.00005 1.88206 A36 1.88399 0.00001 -0.00004 0.00011 0.00008 1.88407 A37 2.10045 0.00003 -0.00004 0.00035 0.00031 2.10076 A38 2.13619 -0.00002 0.00004 -0.00033 -0.00029 2.13590 A39 2.04654 -0.00001 0.00000 -0.00002 -0.00002 2.04652 A40 2.12254 0.00001 0.00000 0.00001 0.00001 2.12255 A41 2.09112 0.00000 0.00000 0.00001 0.00001 2.09113 A42 2.06953 -0.00001 0.00000 -0.00002 -0.00002 2.06951 A43 2.09348 0.00000 0.00000 0.00000 0.00000 2.09349 A44 2.09425 0.00000 0.00001 -0.00003 -0.00002 2.09423 A45 2.09545 0.00000 -0.00001 0.00003 0.00002 2.09547 A46 2.08782 0.00000 0.00000 -0.00001 -0.00001 2.08781 A47 2.09728 0.00000 -0.00001 0.00002 0.00001 2.09729 A48 2.09809 0.00000 0.00000 -0.00001 0.00000 2.09809 A49 2.09484 0.00001 -0.00001 0.00002 0.00001 2.09485 A50 2.09568 -0.00001 0.00000 -0.00003 -0.00003 2.09564 A51 2.09267 0.00000 0.00001 0.00001 0.00002 2.09269 A52 2.12116 0.00000 0.00001 0.00000 0.00001 2.12116 A53 2.08968 0.00001 -0.00003 0.00004 0.00001 2.08969 A54 2.07235 -0.00001 0.00002 -0.00004 -0.00002 2.07233 A55 1.92352 0.00000 0.00006 -0.00002 0.00004 1.92356 A56 1.95234 0.00000 0.00001 0.00016 0.00017 1.95251 A57 1.96281 -0.00004 -0.00010 -0.00030 -0.00040 1.96241 A58 1.85752 0.00001 0.00008 0.00006 0.00014 1.85765 A59 1.88092 0.00001 -0.00004 0.00003 0.00000 1.88092 A60 1.88219 0.00002 0.00000 0.00008 0.00008 1.88227 D1 0.20727 -0.00163 -0.00054 0.00093 0.00039 0.20766 D2 -3.08633 0.00166 -0.00042 0.00035 -0.00007 -3.08640 D3 -3.05506 -0.00163 -0.00008 0.00056 0.00048 -3.05458 D4 -0.06547 0.00166 0.00004 -0.00002 0.00002 -0.06545 D5 2.08476 0.00000 0.00186 0.00197 0.00383 2.08859 D6 -2.13561 0.00001 0.00201 0.00213 0.00414 -2.13148 D7 -0.01435 0.00002 0.00193 0.00214 0.00407 -0.01028 D8 -0.93831 0.00000 0.00141 0.00233 0.00375 -0.93457 D9 1.12450 0.00001 0.00155 0.00250 0.00405 1.12855 D10 -3.03742 0.00001 0.00148 0.00251 0.00399 -3.03343 D11 -0.95993 0.00651 0.00000 0.00000 0.00000 -0.95993 D12 -2.93159 0.00331 0.00014 -0.00017 -0.00003 -2.93162 D13 1.22581 0.00336 -0.00022 0.00004 -0.00019 1.22563 D14 2.33100 0.00325 -0.00011 0.00058 0.00046 2.33146 D15 0.35934 0.00005 0.00002 0.00040 0.00043 0.35977 D16 -1.76644 0.00010 -0.00034 0.00061 0.00027 -1.76617 D17 1.02006 0.00068 0.00037 0.00031 0.00068 1.02074 D18 3.11496 0.00068 0.00032 0.00022 0.00055 3.11550 D19 -1.06157 0.00068 0.00038 0.00023 0.00061 -1.06097 D20 -1.01928 -0.00097 0.00050 0.00013 0.00063 -1.01865 D21 1.07562 -0.00097 0.00045 0.00004 0.00049 1.07611 D22 -3.10092 -0.00098 0.00051 0.00005 0.00055 -3.10036 D23 -3.07326 0.00030 0.00086 0.00018 0.00104 -3.07222 D24 -0.97837 0.00029 0.00082 0.00009 0.00091 -0.97746 D25 1.12829 0.00029 0.00087 0.00010 0.00097 1.12926 D26 1.09580 0.00087 0.00207 0.00185 0.00392 1.09972 D27 -1.00881 0.00088 0.00185 0.00245 0.00430 -1.00451 D28 -3.10383 0.00087 0.00195 0.00173 0.00368 -3.10015 D29 -3.00977 -0.00119 0.00199 0.00190 0.00389 -3.00588 D30 1.16879 -0.00118 0.00177 0.00250 0.00427 1.17307 D31 -0.92622 -0.00119 0.00187 0.00178 0.00365 -0.92257 D32 -1.03379 0.00032 0.00179 0.00183 0.00362 -1.03017 D33 -3.13841 0.00033 0.00157 0.00243 0.00400 -3.13441 D34 1.04976 0.00032 0.00168 0.00170 0.00338 1.05314 D35 -3.11008 -0.00001 -0.00028 0.00041 0.00012 -3.10996 D36 -1.03604 0.00000 -0.00023 0.00046 0.00023 -1.03581 D37 1.06007 -0.00001 -0.00024 0.00025 0.00000 1.06007 D38 -0.93865 0.00000 0.00000 0.00021 0.00021 -0.93844 D39 1.13539 0.00001 0.00005 0.00027 0.00032 1.13570 D40 -3.05168 0.00000 0.00004 0.00005 0.00009 -3.05159 D41 1.11631 0.00000 -0.00008 0.00049 0.00042 1.11673 D42 -3.09284 0.00001 -0.00002 0.00055 0.00052 -3.09232 D43 -0.99673 0.00000 -0.00004 0.00033 0.00030 -0.99643 D44 -3.13837 -0.00001 -0.00003 0.00007 0.00004 -3.13833 D45 -1.05664 0.00000 -0.00003 0.00041 0.00038 -1.05626 D46 1.06833 0.00000 0.00001 0.00046 0.00047 1.06880 D47 1.03317 0.00000 -0.00025 0.00058 0.00033 1.03350 D48 3.11490 0.00001 -0.00024 0.00092 0.00068 3.11558 D49 -1.04331 0.00001 -0.00020 0.00097 0.00077 -1.04255 D50 -1.04597 0.00000 -0.00020 0.00058 0.00039 -1.04558 D51 1.03577 0.00000 -0.00019 0.00092 0.00073 1.03650 D52 -3.12245 0.00001 -0.00015 0.00097 0.00082 -3.12163 D53 1.15144 0.00001 0.00373 0.00036 0.00409 1.15553 D54 -1.99360 0.00001 0.00417 0.00025 0.00442 -1.98918 D55 -3.06515 0.00000 0.00366 0.00008 0.00374 -3.06141 D56 0.07300 0.00000 0.00411 -0.00003 0.00407 0.07707 D57 -1.01105 -0.00001 0.00367 -0.00017 0.00349 -1.00756 D58 2.12709 -0.00001 0.00411 -0.00029 0.00382 2.13091 D59 3.13885 0.00000 0.00042 -0.00014 0.00027 3.13913 D60 -0.00141 -0.00001 0.00046 -0.00027 0.00020 -0.00122 D61 0.00053 0.00000 -0.00001 -0.00003 -0.00004 0.00050 D62 -3.13973 0.00000 0.00004 -0.00016 -0.00012 -3.13985 D63 -3.13722 0.00000 -0.00044 0.00000 -0.00045 -3.13767 D64 0.00259 0.00000 -0.00051 -0.00004 -0.00054 0.00205 D65 0.00103 0.00000 -0.00001 -0.00012 -0.00013 0.00090 D66 3.14084 0.00000 -0.00007 -0.00015 -0.00022 3.14062 D67 -0.00152 0.00000 0.00002 0.00016 0.00018 -0.00134 D68 3.14154 0.00000 0.00004 0.00005 0.00009 -3.14155 D69 3.13877 0.00001 -0.00002 0.00028 0.00026 3.13902 D70 -0.00136 0.00000 0.00000 0.00018 0.00017 -0.00119 D71 0.00093 0.00000 -0.00002 -0.00013 -0.00015 0.00078 D72 -3.14021 0.00000 0.00002 -0.00008 -0.00006 -3.14027 D73 3.14106 0.00000 -0.00004 -0.00003 -0.00007 3.14099 D74 -0.00008 0.00000 0.00000 0.00003 0.00002 -0.00006 D75 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 D76 -3.14068 0.00000 0.00005 0.00004 0.00009 -3.14059 D77 -3.14145 0.00000 -0.00004 -0.00007 -0.00010 -3.14155 D78 0.00046 0.00000 0.00001 -0.00002 0.00000 0.00046 D79 -0.00160 0.00000 0.00001 0.00014 0.00015 -0.00145 D80 -3.14143 0.00000 0.00008 0.00017 0.00025 -3.14119 D81 3.13967 0.00000 -0.00003 0.00009 0.00005 3.13973 D82 -0.00016 0.00000 0.00003 0.00012 0.00015 -0.00001 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.021076 0.001800 NO RMS Displacement 0.005158 0.001200 NO Predicted change in Energy=-3.699607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112071 0.468664 -0.052009 2 6 0 0.908076 -0.274685 0.731425 3 6 0 1.906030 0.158133 1.787245 4 1 0 2.627568 0.865469 1.349389 5 6 0 2.780524 -1.063194 2.184951 6 1 0 3.302520 -1.467167 1.308328 7 1 0 3.537185 -0.793991 2.929036 8 1 0 2.174683 -1.875960 2.603785 9 14 0 1.119476 0.893482 3.385081 10 6 0 0.077886 -0.449811 4.221152 11 1 0 -0.415761 -0.063730 5.120901 12 1 0 -0.706996 -0.794567 3.537468 13 1 0 0.667200 -1.325407 4.515173 14 6 0 0.003581 2.392970 3.084334 15 1 0 -0.393316 2.742070 4.045492 16 1 0 0.533363 3.233994 2.624089 17 1 0 -0.846479 2.138176 2.443211 18 6 0 2.533228 1.433216 4.530111 19 6 0 3.384158 2.492764 4.159987 20 6 0 4.429469 2.912803 4.982884 21 6 0 4.650479 2.279021 6.207687 22 6 0 3.821993 1.226977 6.599156 23 6 0 2.778780 0.812179 5.767827 24 1 0 2.145591 -0.009737 6.093885 25 1 0 3.986879 0.728999 7.551585 26 1 0 5.463211 2.604250 6.852246 27 1 0 5.070457 3.733842 4.670977 28 1 0 3.230566 3.004306 3.210915 29 6 0 0.167097 1.955571 -0.268464 30 1 0 0.347260 2.178375 -1.329263 31 1 0 -0.781283 2.442611 -0.005407 32 1 0 0.961077 2.432657 0.312166 33 1 0 -0.594460 -0.063380 -0.690204 34 1 0 0.732471 -1.352254 0.706320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.587967 1.515915 0.000000 4 H 2.906732 2.153713 1.101208 0.000000 5 C 3.804105 2.498108 1.553881 2.107439 0.000000 6 H 3.972017 2.736456 2.195710 2.428670 1.097333 7 H 4.712996 3.465744 2.207009 2.465055 1.094837 8 H 4.099375 2.770218 2.208268 3.048614 1.096839 9 Si 3.606788 2.907093 1.926781 2.533608 2.833368 10 C 4.370889 3.591389 3.104128 4.059293 3.438984 11 H 5.226954 4.589612 4.068562 4.934527 4.453647 12 H 3.892424 3.279117 3.286156 4.320037 3.750235 13 H 4.938219 3.934309 3.343229 4.320320 3.156712 14 C 3.681219 3.670242 3.208778 3.496942 4.523868 15 H 4.713099 4.666633 4.130787 4.462772 5.292911 16 H 3.871181 4.004174 3.470655 3.408880 4.869127 17 H 3.151541 3.439559 3.453573 3.858137 4.844648 18 C 5.271450 4.470800 3.089098 3.232372 3.434093 19 C 5.704774 5.054185 3.642152 3.334663 4.112174 20 C 7.068514 6.374573 4.916102 4.543205 5.133809 21 C 7.940928 7.107492 5.618761 5.449162 5.554236 22 C 7.653532 6.721321 5.288462 5.396053 5.080821 23 C 6.410915 5.481436 4.127287 4.421345 4.044011 24 H 6.491232 5.509775 4.316563 4.848560 4.097888 25 H 8.537948 7.549900 6.154952 6.350873 5.785154 26 H 8.992450 8.154873 6.655168 6.430059 6.513877 27 H 7.586408 6.993838 5.578101 5.022770 5.868191 28 H 5.176984 4.721611 3.447018 2.898880 4.218968 29 C 1.503587 2.553991 3.237377 3.140013 4.686382 30 H 2.147045 3.252454 4.027874 3.754824 5.364535 31 H 2.167192 3.283375 3.956525 3.992882 5.456629 32 H 2.170416 2.740126 2.870933 2.511792 4.363334 33 H 1.090665 2.079254 3.526935 3.924814 4.544960 34 H 2.067777 1.092073 2.197022 2.987177 2.542523 6 7 8 9 10 6 H 0.000000 7 H 1.770573 0.000000 8 H 1.765598 1.769988 0.000000 9 Si 3.827695 2.983430 3.064913 0.000000 10 C 4.462939 3.708742 3.007712 1.894296 0.000000 11 H 5.507355 4.578573 4.041095 2.507244 1.096492 12 H 4.636558 4.287570 3.216403 2.491732 1.096503 13 H 4.153175 3.321904 2.495800 2.530835 1.095631 14 C 5.379392 4.761008 4.813355 1.893182 3.062561 15 H 6.234496 5.403613 5.477165 2.478297 3.231252 16 H 5.612519 5.033945 5.367120 2.529948 4.040853 17 H 5.612543 5.296237 5.026578 2.510251 3.273102 18 C 4.402717 2.920928 3.845768 1.897657 3.109654 19 C 4.880540 3.513035 4.792739 2.878710 4.426503 20 C 5.827222 4.330679 5.803139 4.193648 5.551908 21 C 6.313053 4.629512 6.031712 4.728087 5.683437 22 C 5.959960 4.199429 5.320229 4.212493 4.741820 23 C 5.035558 3.348685 4.195496 2.904716 3.358519 24 H 5.134603 3.545117 3.957832 3.034194 2.824217 25 H 6.653551 4.887707 5.877975 5.060515 5.268928 26 H 7.209719 5.536171 6.995435 5.815152 6.726936 27 H 6.440769 5.087883 6.642941 5.033034 6.529246 28 H 4.859947 3.821064 5.029960 2.990421 4.784443 29 C 4.902273 5.398294 5.192383 3.922174 5.094160 30 H 5.383347 6.094562 5.936832 4.946949 6.147116 31 H 5.804283 6.142939 5.847706 4.184267 5.193079 32 H 4.656536 4.888312 5.028772 3.440488 4.936479 33 H 4.599044 5.541045 4.669472 4.523396 4.972203 34 H 2.642115 3.621953 2.440208 3.516939 3.687401 11 12 13 14 15 11 H 0.000000 12 H 1.768106 0.000000 13 H 1.769615 1.768082 0.000000 14 C 3.218513 3.297066 4.039062 0.000000 15 H 3.004916 3.586681 4.229617 1.096914 0.000000 16 H 4.243806 4.313010 4.937838 1.095361 1.766666 17 H 3.493412 3.133342 4.310528 1.094788 1.771256 18 C 3.359525 4.055540 3.330507 3.067656 3.242316 19 C 4.679573 5.285037 4.699622 3.548985 3.787423 20 C 5.688149 6.497467 5.686461 4.843883 4.916005 21 C 5.686508 6.729008 5.632319 5.600177 5.507211 22 C 4.670088 5.828577 4.561838 5.319190 5.156116 23 C 3.375029 4.439230 3.255331 4.171542 4.093056 24 H 2.740463 3.910049 2.531592 4.406655 4.267833 25 H 5.091157 6.361356 4.945771 6.212230 5.960809 26 H 6.684159 7.785317 6.626147 6.636969 6.495827 27 H 6.687493 7.427670 6.708870 5.476186 5.588171 28 H 5.133867 5.481101 5.197917 3.286821 3.727976 29 C 5.784682 4.776234 5.822207 3.385160 4.420730 30 H 6.871233 5.799561 6.821751 4.432156 5.454741 31 H 5.717900 4.799666 6.060668 3.188256 4.080438 32 H 5.590310 4.857984 5.645766 2.933137 3.983445 33 H 5.813852 4.291912 5.502768 4.542956 5.507979 34 H 4.739963 3.224667 3.809507 4.495880 5.401939 16 17 18 19 20 16 H 0.000000 17 H 1.771298 0.000000 18 C 3.297754 4.034171 0.000000 19 C 3.321963 4.579447 1.408445 0.000000 20 C 4.565820 5.906404 2.447430 1.395086 0.000000 21 C 5.541191 6.663907 2.830619 2.417092 1.396663 22 C 5.535735 6.316391 2.446303 2.782708 2.413166 23 C 4.559624 5.094491 1.406386 2.403331 2.784516 24 H 5.016030 5.185888 2.162814 3.396546 3.871906 25 H 6.517821 7.172350 3.426124 3.870023 3.400457 26 H 6.525127 7.711614 3.917708 3.403402 2.158319 27 H 5.002482 6.520676 3.427865 2.155224 1.087316 28 H 2.769842 4.238142 2.166768 1.089038 2.141405 29 C 3.183611 2.900665 5.375662 5.499930 6.830868 30 H 4.096090 3.957043 6.298094 6.281199 7.552947 31 H 3.044475 2.468331 5.707519 5.891003 7.228835 32 H 2.483962 2.809863 4.611030 4.547599 5.837456 33 H 4.809283 3.837793 6.266891 6.774041 8.141342 34 H 4.975053 4.206301 5.061911 5.808909 7.081490 21 22 23 24 25 21 C 0.000000 22 C 1.395146 0.000000 23 C 2.418338 1.396946 0.000000 24 H 3.394971 2.143614 1.087560 0.000000 25 H 2.156152 1.087332 2.155972 2.461902 0.000000 26 H 1.087089 2.157436 3.404945 4.291228 2.487006 27 H 2.157397 3.400133 3.871818 4.959222 4.301293 28 H 3.394530 3.871545 3.398136 4.309657 4.958876 29 C 7.883265 7.813662 6.675705 6.946679 8.789105 30 H 8.679484 8.708545 7.625448 7.945122 9.706543 31 H 8.254292 8.141754 6.975857 7.195968 9.098349 32 H 6.956469 7.011758 5.974465 6.387225 8.029142 33 H 8.976477 8.620026 7.338359 7.316736 9.462749 34 H 7.668245 7.136041 5.872904 5.729321 7.860053 26 27 28 29 30 26 H 0.000000 27 H 2.487602 0.000000 28 H 4.289993 2.459513 0.000000 29 C 8.897983 7.183541 4.752974 0.000000 30 H 9.658748 7.793007 5.441400 1.098815 0.000000 31 H 9.276164 7.601230 5.172539 1.098104 1.759552 32 H 7.941744 6.130198 3.725602 1.093227 1.770796 33 H 10.034948 8.674817 6.265800 2.198635 2.514100 34 H 8.706677 7.772065 5.611870 3.494504 4.093572 31 32 33 34 31 H 0.000000 32 H 1.771092 0.000000 33 H 2.604581 3.107192 0.000000 34 H 4.147168 3.812240 2.317806 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0756019 0.3439240 0.3301337 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8820616384 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000147 -0.000518 -0.000185 Rot= 1.000000 0.000015 -0.000020 -0.000088 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) = -796.935918574 A.U. after 9 cycles NFock= 9 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 0.006114829 0.000327711 -0.005907501 2 6 -0.010825294 0.001089686 0.009770832 3 6 0.009754040 -0.007860110 -0.005989022 4 1 -0.005054240 0.006463834 0.002121013 5 6 0.000009798 -0.000011007 0.000008854 6 1 -0.000004555 0.000001980 0.000002141 7 1 -0.000001107 0.000004005 0.000000146 8 1 0.000001067 -0.000001903 -0.000000101 9 14 0.000003054 0.000000641 0.000001054 10 6 -0.000013732 -0.000009611 0.000003904 11 1 0.000005173 0.000002641 0.000001416 12 1 0.000005009 0.000002972 -0.000000562 13 1 0.000002818 0.000002960 -0.000001228 14 6 -0.000005937 0.000002900 -0.000002710 15 1 0.000001582 -0.000005543 0.000004024 16 1 0.000005463 -0.000002758 -0.000001700 17 1 -0.000001298 -0.000000889 0.000004057 18 6 0.000008050 0.000001229 -0.000009743 19 6 -0.000008836 -0.000005237 -0.000002270 20 6 0.000012128 -0.000003534 0.000009124 21 6 0.000003220 0.000012110 -0.000008236 22 6 -0.000007313 -0.000005296 -0.000003501 23 6 0.000002728 0.000002086 0.000004444 24 1 0.000003991 0.000000659 0.000002680 25 1 0.000004575 -0.000002187 -0.000002685 26 1 0.000002174 0.000000056 -0.000002352 27 1 -0.000002039 0.000001695 -0.000004216 28 1 0.000000202 -0.000000970 -0.000001142 29 6 0.000004867 0.000002922 0.000010748 30 1 -0.000006054 -0.000002132 -0.000001177 31 1 -0.000004705 0.000001603 0.000000912 32 1 -0.000006922 -0.000011255 -0.000004182 33 1 -0.000005441 -0.000000832 -0.000000936 34 1 0.000002703 0.000001574 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825294 RMS 0.002323915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006515338 RMS 0.000783826 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= -3.74D-07 DEPred=-3.70D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.83D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00063 0.00083 0.00133 0.00202 0.00289 Eigenvalues --- 0.00386 0.01215 0.01265 0.01864 0.02017 Eigenvalues --- 0.02050 0.02143 0.02179 0.02297 0.02407 Eigenvalues --- 0.02416 0.02515 0.02599 0.02847 0.03060 Eigenvalues --- 0.03367 0.03645 0.03899 0.04339 0.04626 Eigenvalues --- 0.04788 0.05211 0.05337 0.05444 0.05495 Eigenvalues --- 0.06698 0.06885 0.08191 0.08805 0.11134 Eigenvalues --- 0.11620 0.12299 0.12787 0.13011 0.13268 Eigenvalues --- 0.13456 0.13777 0.14279 0.14305 0.14571 Eigenvalues --- 0.14971 0.15298 0.15543 0.15894 0.16004 Eigenvalues --- 0.16037 0.16055 0.16288 0.16797 0.16996 Eigenvalues --- 0.17097 0.18667 0.19689 0.19884 0.20074 Eigenvalues --- 0.20928 0.21758 0.21980 0.23356 0.27543 Eigenvalues --- 0.30518 0.32372 0.33279 0.33437 0.33827 Eigenvalues --- 0.33921 0.33951 0.34066 0.34114 0.34164 Eigenvalues --- 0.34240 0.34319 0.34500 0.34637 0.34705 Eigenvalues --- 0.34758 0.34963 0.35116 0.35132 0.35159 Eigenvalues --- 0.35205 0.35232 0.35304 0.38017 0.41525 Eigenvalues --- 0.41741 0.45558 0.45796 0.46733 0.59974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.42218118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03802 -0.06526 0.02725 Iteration 1 RMS(Cart)= 0.00153026 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 0.00000 0.00000 0.00000 0.00000 2.53531 R2 2.84137 -0.00001 0.00000 -0.00002 -0.00002 2.84135 R3 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R4 2.86466 0.00001 0.00001 0.00002 0.00003 2.86470 R5 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 R6 2.08098 0.00000 0.00000 -0.00001 -0.00001 2.08097 R7 2.93641 0.00001 0.00001 0.00002 0.00002 2.93643 R8 3.64109 -0.00001 -0.00001 -0.00001 -0.00002 3.64107 R9 2.07366 0.00000 0.00000 -0.00001 -0.00001 2.07365 R10 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 R11 2.07273 0.00000 0.00000 0.00001 0.00001 2.07273 R12 3.57970 0.00000 0.00000 0.00000 0.00000 3.57970 R13 3.57760 0.00000 -0.00001 0.00002 0.00001 3.57761 R14 3.58605 0.00000 0.00000 0.00000 0.00000 3.58605 R15 2.07207 0.00000 0.00000 -0.00001 -0.00001 2.07206 R16 2.07209 0.00000 0.00000 -0.00001 -0.00001 2.07208 R17 2.07044 0.00000 0.00000 -0.00001 -0.00001 2.07043 R18 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R19 2.06993 0.00000 0.00000 0.00001 0.00001 2.06994 R20 2.06885 0.00000 0.00000 -0.00001 -0.00001 2.06884 R21 2.66158 -0.00001 0.00000 -0.00001 -0.00002 2.66156 R22 2.65768 0.00000 0.00000 0.00001 0.00001 2.65770 R23 2.63633 0.00001 0.00000 0.00002 0.00002 2.63635 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63931 -0.00001 0.00000 -0.00002 -0.00002 2.63929 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63644 0.00001 0.00000 0.00002 0.00002 2.63646 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63985 -0.00001 0.00000 -0.00001 -0.00001 2.63983 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 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07512 0.00000 0.00000 0.00001 0.00001 2.07513 R34 2.06590 -0.00001 0.00000 -0.00002 -0.00003 2.06587 A1 2.22720 -0.00001 0.00000 -0.00001 -0.00001 2.22719 A2 2.04402 0.00000 0.00000 0.00000 0.00001 2.04402 A3 2.00631 0.00000 -0.00001 0.00002 0.00001 2.00632 A4 2.26413 0.00011 0.00000 0.00002 0.00002 2.26415 A5 2.02403 0.00037 0.00000 0.00001 0.00001 2.02404 A6 1.98624 -0.00010 -0.00001 -0.00001 -0.00001 1.98622 A7 1.91538 0.00009 0.00001 -0.00003 -0.00002 1.91536 A8 1.90111 0.00089 0.00001 0.00006 0.00007 1.90118 A9 2.00183 -0.00067 -0.00004 -0.00009 -0.00013 2.00170 A10 1.81098 0.00225 0.00001 0.00009 0.00010 1.81108 A11 1.93057 -0.00202 0.00004 -0.00001 0.00002 1.93060 A12 1.89385 -0.00018 -0.00002 0.00000 -0.00002 1.89383 A13 1.93114 0.00000 0.00000 0.00000 0.00000 1.93115 A14 1.94941 -0.00001 -0.00001 -0.00004 -0.00005 1.94936 A15 1.94905 0.00000 0.00000 0.00001 0.00001 1.94907 A16 1.88041 0.00000 0.00000 0.00004 0.00004 1.88045 A17 1.87026 0.00000 0.00000 0.00000 0.00000 1.87026 A18 1.88013 0.00000 0.00000 0.00000 0.00000 1.88013 A19 1.89636 0.00000 -0.00001 0.00004 0.00002 1.89638 A20 1.99452 0.00000 -0.00001 0.00000 -0.00002 1.99451 A21 1.88053 0.00000 0.00002 0.00000 0.00002 1.88055 A22 1.88354 0.00000 -0.00002 0.00005 0.00003 1.88357 A23 1.92305 0.00000 0.00000 0.00006 0.00007 1.92312 A24 1.88568 0.00000 0.00002 -0.00015 -0.00012 1.88555 A25 1.93910 0.00000 0.00001 0.00000 0.00001 1.93910 A26 1.91915 -0.00001 -0.00002 -0.00007 -0.00009 1.91906 A27 1.97078 0.00000 0.00000 -0.00004 -0.00004 1.97074 A28 1.87558 0.00001 0.00000 0.00005 0.00005 1.87563 A29 1.87899 0.00000 0.00001 0.00004 0.00004 1.87904 A30 1.87661 0.00000 0.00001 0.00003 0.00003 1.87664 A31 1.90302 -0.00001 0.00000 -0.00007 -0.00007 1.90295 A32 1.97121 -0.00001 0.00000 -0.00011 -0.00010 1.97111 A33 1.94589 0.00000 -0.00002 0.00012 0.00010 1.94599 A34 1.87425 0.00001 0.00001 0.00003 0.00003 1.87429 A35 1.88206 0.00000 0.00000 0.00000 0.00000 1.88205 A36 1.88407 0.00000 0.00001 0.00004 0.00005 1.88412 A37 2.10076 0.00000 0.00002 -0.00005 -0.00003 2.10073 A38 2.13590 0.00001 -0.00002 0.00006 0.00004 2.13594 A39 2.04652 0.00000 0.00000 -0.00001 -0.00001 2.04651 A40 2.12255 0.00000 0.00000 0.00002 0.00002 2.12256 A41 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A42 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06949 A43 2.09349 0.00000 0.00000 0.00000 0.00000 2.09348 A44 2.09423 0.00000 0.00000 -0.00002 -0.00002 2.09421 A45 2.09547 0.00000 0.00000 0.00003 0.00003 2.09550 A46 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08779 A47 2.09729 0.00000 0.00000 0.00001 0.00001 2.09731 A48 2.09809 0.00000 0.00000 0.00000 0.00000 2.09808 A49 2.09485 0.00000 0.00000 0.00001 0.00002 2.09486 A50 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09564 A51 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A52 2.12116 0.00000 0.00000 -0.00001 -0.00001 2.12116 A53 2.08969 0.00000 0.00000 0.00004 0.00004 2.08973 A54 2.07233 0.00000 0.00000 -0.00003 -0.00003 2.07230 A55 1.92356 0.00000 -0.00001 -0.00001 -0.00002 1.92355 A56 1.95251 0.00000 0.00001 0.00003 0.00003 1.95255 A57 1.96241 -0.00001 0.00000 -0.00005 -0.00006 1.96236 A58 1.85765 0.00000 -0.00001 -0.00001 -0.00002 1.85763 A59 1.88092 0.00001 0.00001 0.00003 0.00004 1.88095 A60 1.88227 0.00000 0.00000 0.00002 0.00003 1.88229 D1 0.20766 -0.00165 0.00009 -0.00016 -0.00007 0.20759 D2 -3.08640 0.00165 0.00006 -0.00002 0.00004 -3.08636 D3 -3.05458 -0.00165 0.00003 -0.00004 -0.00001 -3.05459 D4 -0.06545 0.00165 -0.00001 0.00010 0.00010 -0.06536 D5 2.08859 0.00000 -0.00012 0.00070 0.00058 2.08917 D6 -2.13148 0.00000 -0.00013 0.00069 0.00056 -2.13092 D7 -0.01028 0.00000 -0.00012 0.00070 0.00058 -0.00970 D8 -0.93457 0.00000 -0.00006 0.00058 0.00052 -0.93405 D9 1.12855 0.00000 -0.00007 0.00058 0.00051 1.12906 D10 -3.03343 0.00000 -0.00006 0.00059 0.00052 -3.03291 D11 -0.95993 0.00652 0.00000 0.00000 0.00000 -0.95993 D12 -2.93162 0.00333 -0.00002 -0.00012 -0.00014 -2.93176 D13 1.22563 0.00336 0.00003 -0.00011 -0.00009 1.22554 D14 2.33146 0.00324 0.00003 -0.00014 -0.00011 2.33135 D15 0.35977 0.00005 0.00001 -0.00026 -0.00025 0.35952 D16 -1.76617 0.00009 0.00006 -0.00025 -0.00019 -1.76637 D17 1.02074 0.00068 -0.00003 -0.00022 -0.00025 1.02049 D18 3.11550 0.00068 -0.00003 -0.00020 -0.00023 3.11527 D19 -1.06097 0.00068 -0.00003 -0.00023 -0.00026 -1.06122 D20 -1.01865 -0.00097 -0.00005 -0.00026 -0.00031 -1.01896 D21 1.07611 -0.00097 -0.00005 -0.00024 -0.00029 1.07582 D22 -3.10036 -0.00097 -0.00005 -0.00026 -0.00031 -3.10068 D23 -3.07222 0.00030 -0.00009 -0.00029 -0.00038 -3.07260 D24 -0.97746 0.00030 -0.00008 -0.00027 -0.00036 -0.97782 D25 1.12926 0.00030 -0.00009 -0.00029 -0.00038 1.12887 D26 1.09972 0.00087 -0.00015 -0.00109 -0.00124 1.09849 D27 -1.00451 0.00087 -0.00010 -0.00118 -0.00128 -1.00580 D28 -3.10015 0.00087 -0.00014 -0.00099 -0.00113 -3.10128 D29 -3.00588 -0.00119 -0.00014 -0.00121 -0.00135 -3.00723 D30 1.17307 -0.00119 -0.00009 -0.00131 -0.00140 1.17167 D31 -0.92257 -0.00119 -0.00013 -0.00112 -0.00125 -0.92382 D32 -1.03017 0.00032 -0.00012 -0.00111 -0.00123 -1.03140 D33 -3.13441 0.00032 -0.00008 -0.00120 -0.00128 -3.13568 D34 1.05314 0.00032 -0.00011 -0.00101 -0.00112 1.05202 D35 -3.10996 0.00000 0.00005 -0.00037 -0.00033 -3.11028 D36 -1.03581 0.00000 0.00004 -0.00036 -0.00032 -1.03613 D37 1.06007 0.00000 0.00004 -0.00040 -0.00036 1.05971 D38 -0.93844 0.00000 0.00001 -0.00032 -0.00031 -0.93875 D39 1.13570 0.00000 0.00000 -0.00031 -0.00030 1.13540 D40 -3.05159 0.00000 0.00000 -0.00035 -0.00035 -3.05194 D41 1.11673 0.00000 0.00003 -0.00043 -0.00041 1.11632 D42 -3.09232 0.00000 0.00002 -0.00042 -0.00040 -3.09272 D43 -0.99643 0.00000 0.00002 -0.00046 -0.00044 -0.99687 D44 -3.13833 0.00000 0.00001 0.00095 0.00095 -3.13738 D45 -1.05626 0.00000 0.00002 0.00086 0.00088 -1.05537 D46 1.06880 0.00000 0.00002 0.00093 0.00094 1.06975 D47 1.03350 0.00000 0.00005 0.00086 0.00091 1.03441 D48 3.11558 0.00000 0.00006 0.00078 0.00084 3.11642 D49 -1.04255 0.00000 0.00006 0.00084 0.00090 -1.04164 D50 -1.04558 0.00000 0.00004 0.00084 0.00088 -1.04470 D51 1.03650 0.00000 0.00006 0.00075 0.00081 1.03731 D52 -3.12163 0.00000 0.00005 0.00082 0.00087 -3.12075 D53 1.15553 0.00000 -0.00038 -0.00071 -0.00109 1.15444 D54 -1.98918 0.00000 -0.00044 -0.00094 -0.00138 -1.99056 D55 -3.06141 0.00000 -0.00039 -0.00063 -0.00101 -3.06242 D56 0.07707 0.00000 -0.00044 -0.00086 -0.00130 0.07577 D57 -1.00756 0.00000 -0.00040 -0.00061 -0.00101 -1.00857 D58 2.13091 0.00000 -0.00045 -0.00085 -0.00130 2.12962 D59 3.13913 0.00000 -0.00005 -0.00024 -0.00029 3.13883 D60 -0.00122 0.00000 -0.00006 -0.00024 -0.00030 -0.00152 D61 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00047 D62 -3.13985 0.00000 -0.00001 -0.00002 -0.00003 -3.13988 D63 -3.13767 0.00000 0.00005 0.00024 0.00028 -3.13738 D64 0.00205 0.00000 0.00005 0.00024 0.00030 0.00235 D65 0.00090 0.00000 0.00000 0.00001 0.00001 0.00090 D66 3.14062 0.00000 0.00000 0.00002 0.00002 3.14064 D67 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D68 -3.14155 0.00000 0.00000 0.00004 0.00004 -3.14151 D69 3.13902 0.00000 0.00001 0.00000 0.00001 3.13903 D70 -0.00119 0.00000 0.00001 0.00004 0.00005 -0.00114 D71 0.00078 0.00000 0.00000 0.00004 0.00004 0.00082 D72 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D73 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D74 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D75 0.00059 0.00000 0.00000 -0.00005 -0.00006 0.00053 D76 -3.14059 0.00000 0.00000 -0.00009 -0.00009 -3.14068 D77 -3.14155 0.00000 0.00000 -0.00002 -0.00001 -3.14157 D78 0.00046 0.00000 0.00000 -0.00005 -0.00005 0.00041 D79 -0.00145 0.00000 0.00000 0.00003 0.00003 -0.00142 D80 -3.14119 0.00000 0.00000 0.00002 0.00002 -3.14117 D81 3.13973 0.00000 0.00001 0.00006 0.00007 3.13979 D82 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006047 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-5.413054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111367 0.467713 -0.051695 2 6 0 0.908303 -0.274926 0.731467 3 6 0 1.906407 0.158766 1.786810 4 1 0 2.627189 0.866612 1.348541 5 6 0 2.781945 -1.061843 2.184472 6 1 0 3.303692 -1.465808 1.307705 7 1 0 3.538828 -0.791809 2.928022 8 1 0 2.176895 -1.874857 2.603981 9 14 0 1.119778 0.893768 3.384759 10 6 0 0.077683 -0.449509 4.220221 11 1 0 -0.415741 -0.063685 5.120199 12 1 0 -0.707348 -0.793529 3.536347 13 1 0 0.666674 -1.325495 4.513708 14 6 0 0.004393 2.393707 3.084318 15 1 0 -0.391770 2.743132 4.045661 16 1 0 0.534418 3.234361 2.623664 17 1 0 -0.846166 2.139267 2.443723 18 6 0 2.533450 1.432920 4.530164 19 6 0 3.385400 2.491575 4.159858 20 6 0 4.430489 2.911444 4.983142 21 6 0 4.650233 2.278379 6.208530 22 6 0 3.820738 1.227182 6.600174 23 6 0 2.777756 0.812565 5.768476 24 1 0 2.143788 -0.008673 6.094733 25 1 0 3.984687 0.729705 7.553027 26 1 0 5.462778 2.603462 6.853397 27 1 0 5.072243 3.731818 4.671061 28 1 0 3.232817 3.002551 3.210320 29 6 0 0.165097 1.954639 -0.268268 30 1 0 0.344060 2.177507 -1.329257 31 1 0 -0.783377 2.441033 -0.004329 32 1 0 0.959303 2.432270 0.311576 33 1 0 -0.595031 -0.064951 -0.689528 34 1 0 0.733605 -1.352644 0.706486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341627 0.000000 3 C 2.587995 1.515932 0.000000 4 H 2.906741 2.153708 1.101204 0.000000 5 C 3.804204 2.498199 1.553894 2.107526 0.000000 6 H 3.972079 2.736446 2.195720 2.428889 1.097327 7 H 4.713024 3.465788 2.206979 2.464996 1.094831 8 H 4.099592 2.770454 2.208293 3.048695 1.096844 9 Si 3.606610 2.906979 1.926773 2.533616 2.833355 10 C 4.369405 3.590518 3.104146 4.059397 3.439806 11 H 5.225774 4.588975 4.068580 4.934600 4.454213 12 H 3.890383 3.278206 3.286254 4.319919 3.751630 13 H 4.936281 3.932866 3.343044 4.320560 3.157409 14 C 3.681776 3.670772 3.208761 3.496284 4.523864 15 H 4.713705 4.667200 4.130736 4.462052 5.292857 16 H 3.871803 4.004410 3.470153 3.407619 4.868432 17 H 3.152472 3.440685 3.454067 3.857885 4.845359 18 C 5.271768 4.470788 3.089117 3.232989 3.433345 19 C 5.705479 5.054048 3.641534 3.334500 4.110119 20 C 7.069386 6.374597 4.915766 4.543518 5.131984 21 C 7.941677 7.107716 5.618981 5.450256 5.553434 22 C 7.653991 6.721631 5.289106 5.397612 5.081058 23 C 6.411158 5.481692 4.127998 4.422829 4.044565 24 H 6.491245 5.510167 4.317706 4.850375 4.099580 25 H 8.538328 7.550305 6.155849 6.352731 5.785984 26 H 8.993293 8.155145 6.655420 6.431225 6.513078 27 H 7.587430 6.993768 5.577465 5.022632 5.865814 28 H 5.177799 4.721222 3.445701 2.897455 4.216035 29 C 1.503576 2.553975 3.237386 3.140028 4.686469 30 H 2.147022 3.252596 4.028165 3.755227 5.364975 31 H 2.167210 3.283232 3.956243 3.992620 5.456419 32 H 2.170356 2.740040 2.870913 2.511658 4.363323 33 H 1.090669 2.079262 3.526966 3.924823 4.545067 34 H 2.067781 1.092071 2.197026 2.987137 2.542578 6 7 8 9 10 6 H 0.000000 7 H 1.770590 0.000000 8 H 1.765595 1.769987 0.000000 9 Si 3.827692 2.983551 3.064701 0.000000 10 C 4.463491 3.710320 3.008412 1.894295 0.000000 11 H 5.507744 4.579784 4.041467 2.507247 1.096488 12 H 4.637590 4.289530 3.218296 2.491654 1.096497 13 H 4.153554 3.323927 2.495922 2.530801 1.095626 14 C 5.379366 4.760690 4.813640 1.893190 3.062601 15 H 6.234422 5.403197 5.477436 2.478250 3.231689 16 H 5.611792 5.032809 5.366770 2.529880 4.040854 17 H 5.613237 5.296596 5.027700 2.510330 3.272797 18 C 4.402288 2.920114 3.844307 1.897658 3.109726 19 C 4.878763 3.510210 4.790298 2.878681 4.426580 20 C 5.825705 4.328124 5.800669 4.193644 5.552024 21 C 6.312701 4.628500 6.029887 4.728101 5.683569 22 C 5.960684 4.200060 5.319250 4.212510 4.741933 23 C 5.036473 3.349839 4.194913 2.904753 3.358618 24 H 5.136561 3.547886 3.958419 3.034296 2.824344 25 H 6.654929 4.889220 5.877491 5.060541 5.269044 26 H 7.209390 5.535162 6.993561 5.815165 6.727072 27 H 6.438575 5.084560 6.640080 5.032999 6.529347 28 H 4.857077 3.817134 5.027099 2.990373 4.784506 29 C 4.902441 5.398269 5.192513 3.921922 5.092554 30 H 5.383933 6.094900 5.937280 4.946885 6.145639 31 H 5.804220 6.142589 5.847512 4.183533 5.190711 32 H 4.656549 4.888192 5.028816 3.440522 4.935525 33 H 4.599063 5.541099 4.669747 4.523221 4.970520 34 H 2.641896 3.622020 2.440549 3.516908 3.686763 11 12 13 14 15 11 H 0.000000 12 H 1.768133 0.000000 13 H 1.769637 1.768094 0.000000 14 C 3.218711 3.296875 4.039088 0.000000 15 H 3.005567 3.587055 4.230023 1.096916 0.000000 16 H 4.244125 4.312641 4.937818 1.095366 1.766694 17 H 3.493105 3.132793 4.310232 1.094784 1.771252 18 C 3.359419 4.055554 3.330762 3.067525 3.241653 19 C 4.679774 5.285003 4.699649 3.549306 3.787260 20 C 5.688244 6.497492 5.686679 4.843956 4.915423 21 C 5.686283 6.729105 5.632856 5.599806 5.505978 22 C 4.669520 5.828710 4.562632 5.318506 5.154499 23 C 3.374389 4.439356 3.256134 4.170882 4.091587 24 H 2.739330 3.910283 2.532888 4.405796 4.266168 25 H 5.090372 6.361537 4.946768 6.211361 5.958933 26 H 6.683908 7.785423 6.626723 6.636559 6.494507 27 H 6.687715 7.427652 6.708965 5.476440 5.587850 28 H 5.134337 5.481006 5.197682 3.287748 3.728636 29 C 5.783302 4.773750 5.820495 3.385032 4.420612 30 H 6.869914 5.797121 6.820216 4.431902 5.454459 31 H 5.715729 4.796307 6.058221 3.187877 4.080078 32 H 5.589578 4.856197 5.644851 2.932820 3.983142 33 H 5.812493 4.289693 5.500413 4.543812 5.508963 34 H 4.739543 3.224448 3.807907 4.496775 5.402957 16 17 18 19 20 16 H 0.000000 17 H 1.771333 0.000000 18 C 3.297888 4.034100 0.000000 19 C 3.322608 4.579890 1.408437 0.000000 20 C 4.566266 5.906606 2.447443 1.395098 0.000000 21 C 5.541219 6.663597 2.830633 2.417088 1.396652 22 C 5.535458 6.315692 2.446299 2.782688 2.413157 23 C 4.559332 5.093813 1.406393 2.403322 2.784523 24 H 5.015543 5.184915 2.162846 3.396555 3.871914 25 H 6.517383 7.171401 3.426120 3.870004 3.400446 26 H 6.525137 7.711256 3.917722 3.403406 2.158316 27 H 5.003115 6.521105 3.427864 2.155219 1.087316 28 H 2.771148 4.239226 2.166759 1.089037 2.141405 29 C 3.183922 2.900282 5.376452 5.501541 6.832741 30 H 4.096188 3.956448 6.299258 6.283213 7.555392 31 H 3.045045 2.467380 5.707824 5.892513 7.230529 32 H 2.483873 2.809202 4.612279 4.549586 5.839714 33 H 4.810234 3.839129 6.267072 6.774673 8.142110 34 H 4.975526 4.207982 5.061553 5.808253 7.080902 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418352 1.396939 0.000000 24 H 3.394970 2.143588 1.087562 0.000000 25 H 2.156157 1.087333 2.155962 2.461856 0.000000 26 H 1.087089 2.157444 3.404953 4.291214 2.487006 27 H 2.157403 3.400139 3.871825 4.959230 4.301301 28 H 3.394519 3.871524 3.398130 4.309675 4.958855 29 C 7.884806 7.814627 6.676272 6.946769 8.789903 30 H 8.681678 8.710125 7.626516 7.945692 9.708000 31 H 8.255313 8.141914 6.975590 7.194992 9.098170 32 H 6.958499 7.013309 5.975614 6.387966 8.030584 33 H 8.977037 8.620231 7.338361 7.316454 9.462823 34 H 7.667906 7.135926 5.872854 5.729579 7.860078 26 27 28 29 30 26 H 0.000000 27 H 2.487629 0.000000 28 H 4.289990 2.459488 0.000000 29 C 8.899692 7.185779 4.754956 0.000000 30 H 9.661187 7.795859 5.443654 1.098815 0.000000 31 H 9.277351 7.603531 5.174851 1.098110 1.759543 32 H 7.943929 6.132716 3.727841 1.093213 1.770808 33 H 10.035596 8.675792 6.266642 2.198635 2.513913 34 H 8.706340 7.771318 5.610969 3.494491 4.093649 31 32 33 34 31 H 0.000000 32 H 1.771103 0.000000 33 H 2.604789 3.107133 0.000000 34 H 4.147104 3.812147 2.317819 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0760370 0.3438469 0.3301355 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.8857859798 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000156 0.000078 -0.000070 Rot= 1.000000 -0.000002 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) = -796.935918626 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 0.006106093 0.000323879 -0.005906533 2 6 -0.010807342 0.001078862 0.009771770 3 6 0.009743378 -0.007853014 -0.005983386 4 1 -0.005048995 0.006455033 0.002121039 5 6 0.000001820 -0.000001847 0.000001272 6 1 -0.000001374 0.000000261 -0.000000534 7 1 -0.000000710 0.000001191 -0.000000932 8 1 0.000000362 0.000000026 -0.000000493 9 14 0.000002079 -0.000001264 -0.000000025 10 6 -0.000003860 -0.000001340 -0.000002220 11 1 0.000002629 -0.000000320 0.000002270 12 1 0.000002058 0.000001288 0.000001904 13 1 0.000002220 -0.000000943 0.000002325 14 6 -0.000001527 -0.000001210 0.000002825 15 1 0.000000515 -0.000001695 0.000001821 16 1 -0.000000239 -0.000001578 0.000000864 17 1 0.000000869 -0.000000301 0.000001798 18 6 0.000001632 0.000000103 -0.000001554 19 6 -0.000001138 -0.000000369 -0.000002092 20 6 0.000003248 -0.000000802 0.000000298 21 6 0.000002122 0.000002572 -0.000003953 22 6 0.000001071 -0.000001107 -0.000001032 23 6 0.000002459 0.000000603 0.000001273 24 1 0.000002524 0.000000600 -0.000000968 25 1 0.000003140 -0.000000245 -0.000001756 26 1 0.000002236 0.000000233 -0.000002372 27 1 0.000000049 0.000000477 -0.000002894 28 1 -0.000000846 0.000000788 -0.000001797 29 6 -0.000001660 0.000001370 0.000000844 30 1 -0.000003518 -0.000000612 0.000000351 31 1 -0.000001811 0.000000443 0.000001071 32 1 -0.000004078 -0.000001539 -0.000000968 33 1 -0.000002933 -0.000000483 0.000001501 34 1 -0.000000473 0.000000942 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.010807342 RMS 0.002321657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006511209 RMS 0.000783325 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= -5.24D-08 DEPred=-5.41D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 5.86D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00070 0.00088 0.00144 0.00196 0.00288 Eigenvalues --- 0.00390 0.01208 0.01273 0.01865 0.02019 Eigenvalues --- 0.02053 0.02143 0.02176 0.02296 0.02407 Eigenvalues --- 0.02413 0.02516 0.02623 0.02842 0.03059 Eigenvalues --- 0.03317 0.03657 0.03892 0.04345 0.04613 Eigenvalues --- 0.04791 0.05212 0.05337 0.05440 0.05491 Eigenvalues --- 0.06696 0.06871 0.08136 0.08691 0.11101 Eigenvalues --- 0.11760 0.12079 0.12805 0.13049 0.13270 Eigenvalues --- 0.13439 0.13780 0.14118 0.14320 0.14426 Eigenvalues --- 0.14971 0.15096 0.15538 0.15894 0.15981 Eigenvalues --- 0.16032 0.16046 0.16330 0.16759 0.17014 Eigenvalues --- 0.17070 0.18627 0.19591 0.19892 0.20075 Eigenvalues --- 0.20494 0.21777 0.21979 0.23362 0.27504 Eigenvalues --- 0.30065 0.32459 0.33343 0.33438 0.33824 Eigenvalues --- 0.33923 0.33955 0.34066 0.34116 0.34195 Eigenvalues --- 0.34258 0.34316 0.34426 0.34560 0.34683 Eigenvalues --- 0.34739 0.34991 0.35099 0.35132 0.35155 Eigenvalues --- 0.35166 0.35219 0.35305 0.38652 0.41528 Eigenvalues --- 0.41737 0.45533 0.45797 0.46735 0.60049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.41335028D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84911 0.19014 -0.05729 0.01804 Iteration 1 RMS(Cart)= 0.00036832 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 0.00000 0.00000 0.00000 0.00000 2.53531 R2 2.84135 0.00000 0.00000 0.00000 0.00000 2.84135 R3 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R4 2.86470 0.00000 0.00000 0.00001 0.00001 2.86471 R5 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R6 2.08097 0.00000 0.00000 0.00000 0.00000 2.08097 R7 2.93643 0.00000 0.00000 0.00001 0.00001 2.93645 R8 3.64107 0.00000 0.00000 -0.00002 -0.00002 3.64105 R9 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 R10 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R11 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 R12 3.57970 0.00000 0.00000 0.00000 0.00001 3.57970 R13 3.57761 0.00000 -0.00001 -0.00001 -0.00002 3.57759 R14 3.58605 0.00000 0.00000 -0.00001 -0.00001 3.58604 R15 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R16 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R17 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R18 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R19 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R20 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R21 2.66156 0.00000 0.00000 0.00000 0.00000 2.66156 R22 2.65770 0.00000 0.00000 0.00000 0.00000 2.65770 R23 2.63635 0.00000 0.00000 0.00000 0.00000 2.63636 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63646 0.00000 0.00000 0.00001 0.00001 2.63647 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63983 0.00000 0.00000 0.00000 0.00000 2.63983 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 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07513 0.00000 0.00000 0.00000 0.00000 2.07512 R34 2.06587 0.00000 0.00000 -0.00001 -0.00001 2.06587 A1 2.22719 0.00000 -0.00001 0.00001 0.00001 2.22720 A2 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04402 A3 2.00632 0.00000 0.00000 -0.00001 -0.00001 2.00631 A4 2.26415 0.00012 -0.00001 0.00001 0.00000 2.26415 A5 2.02404 0.00037 0.00000 0.00000 0.00000 2.02404 A6 1.98622 -0.00011 0.00000 -0.00001 -0.00001 1.98622 A7 1.91536 0.00009 0.00001 -0.00001 0.00000 1.91536 A8 1.90118 0.00087 0.00000 0.00003 0.00003 1.90121 A9 2.00170 -0.00067 0.00000 -0.00001 -0.00001 2.00169 A10 1.81108 0.00225 -0.00001 -0.00001 -0.00002 1.81106 A11 1.93060 -0.00202 0.00002 0.00002 0.00004 1.93063 A12 1.89383 -0.00018 -0.00001 -0.00002 -0.00004 1.89379 A13 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A14 1.94936 0.00000 0.00000 -0.00002 -0.00002 1.94934 A15 1.94907 0.00000 0.00000 0.00001 0.00001 1.94908 A16 1.88045 0.00000 0.00000 0.00001 0.00000 1.88046 A17 1.87026 0.00000 0.00000 0.00000 0.00000 1.87026 A18 1.88013 0.00000 0.00000 0.00000 0.00000 1.88013 A19 1.89638 0.00000 -0.00002 0.00002 0.00000 1.89638 A20 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A21 1.88055 0.00000 0.00001 -0.00003 -0.00002 1.88053 A22 1.88357 0.00000 -0.00002 -0.00002 -0.00005 1.88353 A23 1.92312 0.00000 -0.00001 0.00004 0.00003 1.92316 A24 1.88555 0.00000 0.00004 -0.00002 0.00003 1.88558 A25 1.93910 0.00000 0.00000 -0.00002 -0.00002 1.93908 A26 1.91906 0.00000 0.00000 -0.00002 -0.00002 1.91904 A27 1.97074 0.00000 0.00000 0.00002 0.00002 1.97076 A28 1.87563 0.00000 0.00000 0.00001 0.00000 1.87563 A29 1.87904 0.00000 0.00000 0.00000 0.00000 1.87903 A30 1.87664 0.00000 0.00000 0.00002 0.00001 1.87666 A31 1.90295 0.00000 0.00001 -0.00001 -0.00001 1.90295 A32 1.97111 0.00000 0.00002 -0.00003 -0.00001 1.97110 A33 1.94599 0.00000 -0.00003 0.00002 -0.00002 1.94597 A34 1.87429 0.00000 0.00000 0.00001 0.00002 1.87430 A35 1.88205 0.00000 0.00000 0.00001 0.00001 1.88206 A36 1.88412 0.00000 0.00000 0.00001 0.00001 1.88413 A37 2.10073 0.00000 0.00002 -0.00005 -0.00003 2.10071 A38 2.13594 0.00000 -0.00002 0.00004 0.00002 2.13596 A39 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 A40 2.12256 0.00000 0.00000 0.00000 0.00000 2.12256 A41 2.09113 0.00000 0.00000 0.00000 0.00000 2.09112 A42 2.06949 0.00000 0.00000 0.00000 0.00000 2.06950 A43 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A44 2.09421 0.00000 0.00000 -0.00001 -0.00001 2.09420 A45 2.09550 0.00000 0.00000 0.00001 0.00001 2.09550 A46 2.08779 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A48 2.09808 0.00000 0.00000 0.00000 0.00000 2.09808 A49 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A52 2.12116 0.00000 0.00000 0.00000 0.00000 2.12115 A53 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A54 2.07230 0.00000 0.00000 0.00000 0.00001 2.07230 A55 1.92355 0.00000 0.00000 -0.00001 -0.00001 1.92353 A56 1.95255 0.00000 0.00000 0.00001 0.00001 1.95256 A57 1.96236 0.00000 0.00000 -0.00001 -0.00001 1.96235 A58 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A59 1.88095 0.00000 0.00000 0.00001 0.00000 1.88096 A60 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 D1 0.20759 -0.00165 0.00008 -0.00001 0.00006 0.20766 D2 -3.08636 0.00165 0.00003 0.00003 0.00006 -3.08630 D3 -3.05459 -0.00165 0.00003 -0.00001 0.00002 -3.05458 D4 -0.06536 0.00165 -0.00002 0.00003 0.00001 -0.06534 D5 2.08917 0.00000 -0.00011 0.00005 -0.00006 2.08910 D6 -2.13092 0.00000 -0.00011 0.00005 -0.00006 -2.13098 D7 -0.00970 0.00000 -0.00011 0.00006 -0.00005 -0.00975 D8 -0.93405 0.00000 -0.00007 0.00005 -0.00002 -0.93406 D9 1.12906 0.00000 -0.00007 0.00005 -0.00002 1.12904 D10 -3.03291 0.00000 -0.00006 0.00006 -0.00001 -3.03292 D11 -0.95993 0.00651 0.00000 0.00000 0.00000 -0.95993 D12 -2.93176 0.00333 0.00001 0.00001 0.00001 -2.93175 D13 1.22554 0.00337 0.00003 0.00002 0.00004 1.22558 D14 2.33135 0.00323 0.00004 -0.00004 0.00000 2.33135 D15 0.35952 0.00005 0.00005 -0.00004 0.00001 0.35953 D16 -1.76637 0.00009 0.00007 -0.00003 0.00004 -1.76632 D17 1.02049 0.00067 0.00003 0.00007 0.00010 1.02059 D18 3.11527 0.00067 0.00003 0.00007 0.00009 3.11537 D19 -1.06122 0.00067 0.00003 0.00007 0.00009 -1.06113 D20 -1.01896 -0.00097 0.00002 0.00007 0.00010 -1.01887 D21 1.07582 -0.00097 0.00002 0.00007 0.00009 1.07591 D22 -3.10068 -0.00097 0.00002 0.00007 0.00009 -3.10059 D23 -3.07260 0.00030 0.00002 0.00007 0.00008 -3.07252 D24 -0.97782 0.00030 0.00001 0.00006 0.00008 -0.97774 D25 1.12887 0.00030 0.00001 0.00006 0.00007 1.12895 D26 1.09849 0.00086 0.00014 0.00016 0.00030 1.09878 D27 -1.00580 0.00086 0.00019 0.00017 0.00035 -1.00544 D28 -3.10128 0.00087 0.00013 0.00020 0.00033 -3.10095 D29 -3.00723 -0.00119 0.00017 0.00016 0.00032 -3.00691 D30 1.17167 -0.00119 0.00021 0.00017 0.00038 1.17205 D31 -0.92382 -0.00119 0.00015 0.00020 0.00036 -0.92346 D32 -1.03140 0.00032 0.00016 0.00014 0.00030 -1.03110 D33 -3.13568 0.00032 0.00020 0.00015 0.00035 -3.13533 D34 1.05202 0.00032 0.00014 0.00019 0.00033 1.05235 D35 -3.11028 0.00000 0.00008 -0.00001 0.00007 -3.11021 D36 -1.03613 0.00000 0.00008 -0.00002 0.00006 -1.03608 D37 1.05971 0.00000 0.00008 0.00000 0.00008 1.05979 D38 -0.93875 0.00000 0.00006 0.00000 0.00005 -0.93870 D39 1.13540 0.00000 0.00005 -0.00002 0.00003 1.13544 D40 -3.05194 0.00000 0.00005 0.00000 0.00006 -3.05189 D41 1.11632 0.00000 0.00008 -0.00001 0.00008 1.11639 D42 -3.09272 0.00000 0.00008 -0.00003 0.00006 -3.09266 D43 -0.99687 0.00000 0.00008 0.00000 0.00008 -0.99680 D44 -3.13738 0.00000 -0.00014 -0.00015 -0.00028 -3.13767 D45 -1.05537 0.00000 -0.00012 -0.00016 -0.00027 -1.05565 D46 1.06975 0.00000 -0.00013 -0.00016 -0.00028 1.06946 D47 1.03441 0.00000 -0.00010 -0.00015 -0.00025 1.03416 D48 3.11642 0.00000 -0.00008 -0.00017 -0.00024 3.11618 D49 -1.04164 0.00000 -0.00009 -0.00017 -0.00025 -1.04190 D50 -1.04470 0.00000 -0.00010 -0.00018 -0.00028 -1.04498 D51 1.03731 0.00000 -0.00008 -0.00020 -0.00027 1.03704 D52 -3.12075 0.00000 -0.00009 -0.00020 -0.00028 -3.12104 D53 1.15444 0.00000 -0.00003 -0.00001 -0.00004 1.15440 D54 -1.99056 0.00000 -0.00002 -0.00002 -0.00004 -1.99060 D55 -3.06242 0.00000 -0.00005 0.00002 -0.00003 -3.06245 D56 0.07577 0.00000 -0.00004 0.00001 -0.00003 0.07574 D57 -1.00857 0.00000 -0.00006 0.00001 -0.00005 -1.00863 D58 2.12962 0.00000 -0.00005 0.00000 -0.00005 2.12957 D59 3.13883 0.00000 0.00002 0.00000 0.00001 3.13885 D60 -0.00152 0.00000 0.00001 0.00001 0.00002 -0.00150 D61 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D62 -3.13988 0.00000 0.00000 0.00002 0.00001 -3.13987 D63 -3.13738 0.00000 -0.00002 0.00001 -0.00001 -3.13740 D64 0.00235 0.00000 -0.00002 0.00002 0.00000 0.00235 D65 0.00090 0.00000 0.00000 0.00000 -0.00001 0.00090 D66 3.14064 0.00000 0.00000 0.00001 0.00000 3.14064 D67 -0.00134 0.00000 0.00000 -0.00002 -0.00001 -0.00135 D68 -3.14151 0.00000 -0.00001 0.00001 0.00000 -3.14151 D69 3.13903 0.00000 0.00001 -0.00002 -0.00001 3.13902 D70 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D71 0.00082 0.00000 -0.00001 0.00002 0.00001 0.00083 D72 -3.14027 0.00000 0.00000 0.00001 0.00000 -3.14027 D73 3.14099 0.00000 0.00000 -0.00001 -0.00001 3.14099 D74 -0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00011 D75 0.00053 0.00000 0.00001 -0.00001 -0.00001 0.00052 D76 -3.14068 0.00000 0.00001 -0.00003 -0.00002 -3.14070 D77 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D78 0.00041 0.00000 0.00001 -0.00002 -0.00001 0.00040 D79 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D80 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D81 3.13979 0.00000 0.00000 0.00002 0.00002 3.13981 D82 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.088431D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5159 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1012 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5539 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9268 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0948 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8943 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8977 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0956 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0954 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -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) 1.3967 -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) 1.0981 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.6084 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.114 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.9536 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.7262 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 115.9691 -DE/DX = 0.0004 ! ! A6 A(3,2,34) 113.8021 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.7419 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 108.9298 -DE/DX = 0.0009 ! ! A9 A(2,3,9) 114.6888 -DE/DX = -0.0007 ! ! A10 A(4,3,5) 103.7671 -DE/DX = 0.0022 ! ! A11 A(4,3,9) 110.6151 -DE/DX = -0.002 ! ! A12 A(5,3,9) 108.5084 -DE/DX = -0.0002 ! ! A13 A(3,5,6) 110.6467 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.69 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6733 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7421 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1578 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7233 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.6546 -DE/DX = 0.0 ! ! A20 A(3,9,14) 114.2769 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.7475 -DE/DX = 0.0 ! ! A22 A(10,9,14) 107.9209 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1867 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.0342 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1025 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.954 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.915 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4656 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6609 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5237 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.0311 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.9362 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.4969 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3886 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8338 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.9523 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.363 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3804 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2564 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.614 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8128 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5732 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9477 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9892 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0631 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6218 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1668 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2114 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0268 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0711 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9021 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5333 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7328 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7338 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.2111 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.8728 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.4347 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4345 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7706 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8474 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 11.8941 -DE/DX = -0.0016 ! ! D2 D(29,1,2,34) -176.8353 -DE/DX = 0.0017 ! ! D3 D(33,1,2,3) -175.0152 -DE/DX = -0.0017 ! ! D4 D(33,1,2,34) -3.7447 -DE/DX = 0.0017 ! ! D5 D(2,1,29,30) 119.7004 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.0925 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.5556 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.517 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.6902 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -173.773 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.9998 -DE/DX = 0.0065 ! ! D12 D(1,2,3,5) -167.9775 -DE/DX = 0.0033 ! ! D13 D(1,2,3,9) 70.2183 -DE/DX = 0.0034 ! ! D14 D(34,2,3,4) 133.5766 -DE/DX = 0.0032 ! ! D15 D(34,2,3,5) 20.599 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -101.2053 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 58.4699 -DE/DX = 0.0007 ! ! D18 D(2,3,5,7) 178.4921 -DE/DX = 0.0007 ! ! D19 D(2,3,5,8) -60.8036 -DE/DX = 0.0007 ! ! D20 D(4,3,5,6) -58.3822 -DE/DX = -0.001 ! ! D21 D(4,3,5,7) 61.64 -DE/DX = -0.001 ! ! D22 D(4,3,5,8) -177.6557 -DE/DX = -0.001 ! ! D23 D(9,3,5,6) -176.0469 -DE/DX = 0.0003 ! ! D24 D(9,3,5,7) -56.0247 -DE/DX = 0.0003 ! ! D25 D(9,3,5,8) 64.6796 -DE/DX = 0.0003 ! ! D26 D(2,3,9,10) 62.9386 -DE/DX = 0.0009 ! ! D27 D(2,3,9,14) -57.6279 -DE/DX = 0.0009 ! ! D28 D(2,3,9,18) -177.6903 -DE/DX = 0.0009 ! ! D29 D(4,3,9,10) -172.3018 -DE/DX = -0.0012 ! ! D30 D(4,3,9,14) 67.1316 -DE/DX = -0.0012 ! ! D31 D(4,3,9,18) -52.9307 -DE/DX = -0.0012 ! ! D32 D(5,3,9,10) -59.0949 -DE/DX = 0.0003 ! ! D33 D(5,3,9,14) -179.6614 -DE/DX = 0.0003 ! ! D34 D(5,3,9,18) 60.2762 -DE/DX = 0.0003 ! ! D35 D(3,9,10,11) -178.2061 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.366 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.7169 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -53.7865 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 65.0537 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -174.8635 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.9603 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.1995 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.1167 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.7587 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.4685 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.292 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.2675 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.5577 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.6818 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.8567 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.4335 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.8061 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.1444 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.0506 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.4638 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.3412 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.787 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.0181 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.8419 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.0872 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0271 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.902 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.7589 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.1345 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0518 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9453 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0766 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9953 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8533 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0653 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0469 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9241 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9655 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0055 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0304 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9477 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9985 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0233 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0812 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9757 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.897 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01028160 RMS(Int)= 0.00512653 Iteration 2 RMS(Cart)= 0.00013026 RMS(Int)= 0.00512636 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00512636 Iteration 1 RMS(Cart)= 0.00617394 RMS(Int)= 0.00311345 Iteration 2 RMS(Cart)= 0.00372425 RMS(Int)= 0.00346482 Iteration 3 RMS(Cart)= 0.00225251 RMS(Int)= 0.00395797 Iteration 4 RMS(Cart)= 0.00136456 RMS(Int)= 0.00432678 Iteration 5 RMS(Cart)= 0.00082746 RMS(Int)= 0.00456987 Iteration 6 RMS(Cart)= 0.00050206 RMS(Int)= 0.00472339 Iteration 7 RMS(Cart)= 0.00030474 RMS(Int)= 0.00481857 Iteration 8 RMS(Cart)= 0.00018501 RMS(Int)= 0.00487705 Iteration 9 RMS(Cart)= 0.00011233 RMS(Int)= 0.00491280 Iteration 10 RMS(Cart)= 0.00006821 RMS(Int)= 0.00493460 Iteration 11 RMS(Cart)= 0.00004142 RMS(Int)= 0.00494787 Iteration 12 RMS(Cart)= 0.00002516 RMS(Int)= 0.00495594 Iteration 13 RMS(Cart)= 0.00001528 RMS(Int)= 0.00496084 Iteration 14 RMS(Cart)= 0.00000928 RMS(Int)= 0.00496382 Iteration 15 RMS(Cart)= 0.00000563 RMS(Int)= 0.00496563 Iteration 16 RMS(Cart)= 0.00000342 RMS(Int)= 0.00496673 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00496740 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00496781 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00496805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114231 0.484825 -0.059375 2 6 0 0.880498 -0.267480 0.744970 3 6 0 1.892831 0.152683 1.792228 4 1 0 2.589306 0.890006 1.363195 5 6 0 2.771180 -1.066999 2.186554 6 1 0 3.293763 -1.467436 1.308669 7 1 0 3.527514 -0.797214 2.930753 8 1 0 2.168025 -1.882503 2.603950 9 14 0 1.112278 0.883501 3.395057 10 6 0 0.082520 -0.465282 4.236941 11 1 0 -0.407386 -0.082040 5.139940 12 1 0 -0.704875 -0.813478 3.557915 13 1 0 0.677949 -1.338119 4.526808 14 6 0 -0.012955 2.377452 3.101615 15 1 0 -0.405197 2.724585 4.065395 16 1 0 0.509758 3.221011 2.637925 17 1 0 -0.865969 2.118517 2.466104 18 6 0 2.530193 1.430165 4.531618 19 6 0 3.374189 2.493300 4.155967 20 6 0 4.422179 2.918735 4.972687 21 6 0 4.652932 2.286905 6.196691 22 6 0 3.831477 1.231346 6.593540 23 6 0 2.785519 0.811174 5.768393 24 1 0 2.157960 -0.013396 6.098619 25 1 0 4.004025 0.734782 7.545354 26 1 0 5.467766 2.616314 6.836457 27 1 0 5.057609 3.742485 4.656577 28 1 0 3.212954 3.003419 3.207393 29 6 0 0.208895 1.967035 -0.293932 30 1 0 0.409070 2.171492 -1.354872 31 1 0 -0.730731 2.480622 -0.050449 32 1 0 1.006388 2.431990 0.291686 33 1 0 -0.596041 -0.038110 -0.700955 34 1 0 0.696728 -1.343643 0.718042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341677 0.000000 3 C 2.588855 1.515950 0.000000 4 H 2.883378 2.154530 1.101267 0.000000 5 C 3.809426 2.508400 1.553903 2.130930 0.000000 6 H 3.973951 2.753452 2.195729 2.461049 1.097326 7 H 4.715399 3.473465 2.206974 2.486802 1.094833 8 H 4.112859 2.778819 2.208305 3.066555 1.096842 9 Si 3.617753 2.898523 1.926764 2.511994 2.831410 10 C 4.400231 3.587443 3.104147 4.047121 3.434390 11 H 5.256072 4.583535 4.068571 4.918215 4.449260 12 H 3.929543 3.274779 3.286213 4.309324 3.745378 13 H 4.967291 3.935681 3.343106 4.315816 3.151493 14 C 3.686472 3.653450 3.208756 3.465020 4.522498 15 H 4.722293 4.650879 4.130726 4.431096 5.291079 16 H 3.862458 3.986263 3.470264 3.373876 4.868757 17 H 3.163509 3.421320 3.453924 3.829435 4.842986 18 C 5.273306 4.465668 3.089085 3.214681 3.434127 19 C 5.694770 5.047306 3.641452 3.314539 4.113142 20 C 7.057193 6.369385 4.915685 4.528090 5.135603 21 C 7.936350 7.104745 5.618928 5.438066 5.556155 22 C 7.657447 6.720158 5.289089 5.386651 5.082140 23 C 6.419125 5.479724 4.128001 4.410270 4.044417 24 H 6.507376 5.509811 4.317740 4.840086 4.097605 25 H 8.545459 7.550243 6.155846 6.343864 5.786455 26 H 8.986438 8.152638 6.655365 6.420457 6.516131 27 H 7.568985 6.987757 5.577364 5.007547 5.870256 28 H 5.159184 4.711970 3.445593 2.873416 4.219666 29 C 1.503637 2.554100 3.237217 3.093932 4.682251 30 H 2.147112 3.252717 4.022608 3.712616 5.348745 31 H 2.167313 3.283415 3.962049 3.943487 5.463806 32 H 2.170400 2.740155 2.869259 2.455906 4.352923 33 H 1.090676 2.079297 3.528009 3.907499 4.553514 34 H 2.070501 1.092073 2.196254 2.997875 2.556640 6 7 8 9 10 6 H 0.000000 7 H 1.770592 0.000000 8 H 1.765594 1.769990 0.000000 9 Si 3.826068 2.978883 3.064511 0.000000 10 C 4.459952 3.699228 3.004081 1.894303 0.000000 11 H 5.504222 4.568963 4.038026 2.507242 1.096490 12 H 4.634207 4.278634 3.210361 2.491647 1.096498 13 H 4.149171 3.310587 2.492802 2.530829 1.095629 14 C 5.378866 4.758426 4.811607 1.893185 3.062551 15 H 6.233368 5.399694 5.475632 2.478240 3.231493 16 H 5.612410 5.033760 5.366271 2.529868 4.040809 17 H 5.612672 5.293400 5.023175 2.510315 3.272845 18 C 4.400742 2.918670 3.849785 1.897655 3.109768 19 C 4.878627 3.514561 4.797003 2.878659 4.426607 20 C 5.825535 4.333382 5.808960 4.193631 5.552074 21 C 6.311512 4.630843 6.038751 4.728099 5.683644 22 C 5.958391 4.198030 5.327285 4.212521 4.742023 23 C 5.033837 3.345096 4.201297 2.904770 3.358704 24 H 5.133021 3.539127 3.963126 3.034324 2.824446 25 H 6.652103 4.885552 5.885452 5.060561 5.269151 26 H 7.208311 5.538165 7.002982 5.815165 6.727153 27 H 6.439171 5.092006 6.648569 5.032977 6.529388 28 H 4.858007 3.823649 5.032719 2.990336 4.784504 29 C 4.886750 5.390074 5.201428 3.949530 5.144020 30 H 5.353288 6.074907 5.933049 4.971443 6.190927 31 H 5.799216 6.145277 5.872434 4.221255 5.265115 32 H 4.633774 4.873245 5.030986 3.469863 4.981240 33 H 4.605663 5.547004 4.686603 4.532663 5.002573 34 H 2.666224 3.634284 2.451884 3.507030 3.678508 11 12 13 14 15 11 H 0.000000 12 H 1.768136 0.000000 13 H 1.769638 1.768108 0.000000 14 C 3.218609 3.296816 4.039058 0.000000 15 H 3.005294 3.586813 4.229855 1.096916 0.000000 16 H 4.243981 4.312634 4.937797 1.095367 1.766706 17 H 3.493157 3.132826 4.310281 1.094785 1.771259 18 C 3.359493 4.055576 3.330800 3.067550 3.241821 19 C 4.679839 5.284998 4.699682 3.549341 3.787540 20 C 5.688349 6.497513 5.686728 4.843997 4.915733 21 C 5.686426 6.729160 5.632921 5.599838 5.506238 22 C 4.669679 5.828792 4.562705 5.318529 5.154676 23 C 3.374526 4.439432 3.256201 4.170898 4.091701 24 H 2.739485 3.910387 2.532965 4.405798 4.266183 25 H 5.090556 6.361644 4.946850 6.211385 5.959083 26 H 6.684063 7.785487 6.626792 6.636595 6.494783 27 H 6.687810 7.427656 6.709009 5.476481 5.588190 28 H 5.134361 5.480963 5.197698 3.287783 3.728932 29 C 5.839989 4.837660 5.863752 3.427448 4.467071 30 H 6.922975 5.855458 6.854475 4.481161 5.508923 31 H 5.797580 4.885903 6.125230 3.234402 4.135899 32 H 5.641336 4.912202 5.679600 2.989605 4.039686 33 H 5.844106 4.330244 5.535574 4.542519 5.512440 34 H 4.729048 3.210988 3.808816 4.475670 5.382331 16 17 18 19 20 16 H 0.000000 17 H 1.771338 0.000000 18 C 3.297781 4.034116 0.000000 19 C 3.322497 4.579852 1.408438 0.000000 20 C 4.566128 5.906591 2.447446 1.395102 0.000000 21 C 5.541052 6.663625 2.830634 2.417092 1.396654 22 C 5.535294 6.315758 2.446302 2.782697 2.413166 23 C 4.559193 5.093881 1.406397 2.403331 2.784531 24 H 5.015413 5.185013 2.162850 3.396562 3.871925 25 H 6.517216 7.171495 3.426127 3.870016 3.400459 26 H 6.524966 7.711289 3.917724 3.403413 2.158321 27 H 5.002984 6.521060 3.427867 2.155221 1.087319 28 H 2.771085 4.239124 2.166763 1.089041 2.141415 29 C 3.202930 2.965818 5.381690 5.486132 6.811371 30 H 4.129656 4.028448 6.300753 6.266166 7.530034 31 H 3.051941 2.546066 5.721226 5.877454 7.209460 32 H 2.524685 2.886534 4.615481 4.532429 5.815181 33 H 4.795079 3.841116 6.269689 6.764648 8.131155 34 H 4.955500 4.181423 5.059542 5.806053 7.081586 21 22 23 24 25 21 C 0.000000 22 C 1.395163 0.000000 23 C 2.418357 1.396940 0.000000 24 H 3.394979 2.143593 1.087564 0.000000 25 H 2.156167 1.087336 2.155964 2.461863 0.000000 26 H 1.087090 2.157449 3.404958 4.291223 2.487013 27 H 2.157413 3.400153 3.871836 4.959243 4.301320 28 H 3.394529 3.871538 3.398141 4.309684 4.958872 29 C 7.872736 7.816752 6.687809 6.970342 8.796355 30 H 8.663128 8.704826 7.631440 7.961588 9.705764 31 H 8.249128 8.155797 7.000714 7.237106 9.119325 32 H 6.941716 7.009711 5.982197 6.405194 8.030072 33 H 8.974126 8.626940 7.349061 7.336167 9.474154 34 H 7.671246 7.139937 5.874719 5.731960 7.865765 26 27 28 29 30 26 H 0.000000 27 H 2.487643 0.000000 28 H 4.290003 2.459493 0.000000 29 C 8.883678 7.153306 4.728397 0.000000 30 H 9.637745 7.759797 5.419237 1.098848 0.000000 31 H 9.266566 7.566589 5.141936 1.098159 1.759610 32 H 7.922872 6.097711 3.700922 1.093218 1.770819 33 H 10.031366 8.657934 6.247762 2.198681 2.514001 34 H 8.710859 7.771618 5.605820 3.496093 4.090953 31 32 33 34 31 H 0.000000 32 H 1.771158 0.000000 33 H 2.604864 3.107170 0.000000 34 H 4.153700 3.812226 2.321469 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0696401 0.3444666 0.3298210 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.5885323690 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006519 -0.002064 0.003530 Rot= 1.000000 -0.000008 -0.000297 -0.000120 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) = -796.937147530 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 0.005957016 -0.000124151 -0.005370219 2 6 -0.007302495 0.000454240 0.008004530 3 6 0.006348369 -0.005481451 -0.004045607 4 1 -0.003321855 0.003707470 0.001561894 5 6 0.000337239 0.001301216 -0.001867269 6 1 0.000130257 -0.000131499 0.000027771 7 1 -0.000055070 0.000075085 -0.000057980 8 1 -0.000204429 0.000319697 -0.000123541 9 14 -0.000566800 -0.000581763 0.000621164 10 6 -0.000065247 0.000129367 0.000241810 11 1 -0.000053836 -0.000082227 0.000033206 12 1 -0.000016578 -0.000001237 -0.000006137 13 1 0.000002690 0.000007296 0.000018836 14 6 0.000151016 0.000050316 -0.000302178 15 1 0.000004048 0.000002648 -0.000042304 16 1 0.000034818 0.000014102 -0.000052551 17 1 -0.000059241 -0.000048524 -0.000251172 18 6 0.000028424 0.000048778 0.000016064 19 6 0.000017461 -0.000022007 0.000037077 20 6 0.000013805 0.000006049 -0.000006799 21 6 0.000003961 -0.000000888 -0.000004267 22 6 -0.000001335 -0.000005926 -0.000011878 23 6 0.000013005 -0.000007008 0.000002200 24 1 -0.000015523 0.000007560 -0.000019170 25 1 0.000003190 0.000002572 -0.000001791 26 1 0.000000268 0.000002832 -0.000004435 27 1 0.000000124 -0.000000166 -0.000001321 28 1 -0.000005829 0.000027274 0.000010075 29 6 -0.000330963 -0.000009347 0.000430040 30 1 0.000000729 -0.000027717 0.000045730 31 1 0.000023599 0.000051941 0.000122733 32 1 0.000023643 0.000120482 0.000157479 33 1 -0.000070078 0.000002840 0.000153935 34 1 -0.001024385 0.000192145 0.000684073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004530 RMS 0.001728240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004561608 RMS 0.000650801 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 --- 0.00070 0.00088 0.00144 0.00196 0.00288 Eigenvalues --- 0.00390 0.01208 0.01270 0.01865 0.02019 Eigenvalues --- 0.02053 0.02143 0.02176 0.02297 0.02407 Eigenvalues --- 0.02413 0.02515 0.02620 0.02838 0.03055 Eigenvalues --- 0.03315 0.03659 0.03891 0.04328 0.04619 Eigenvalues --- 0.04791 0.05209 0.05337 0.05438 0.05496 Eigenvalues --- 0.06696 0.06871 0.08139 0.08696 0.11097 Eigenvalues --- 0.11751 0.12090 0.12804 0.13050 0.13272 Eigenvalues --- 0.13439 0.13777 0.14125 0.14319 0.14423 Eigenvalues --- 0.14972 0.15106 0.15537 0.15895 0.15982 Eigenvalues --- 0.16032 0.16058 0.16327 0.16759 0.17014 Eigenvalues --- 0.17066 0.18628 0.19592 0.19892 0.20075 Eigenvalues --- 0.20491 0.21777 0.21979 0.23365 0.27506 Eigenvalues --- 0.30055 0.32460 0.33343 0.33437 0.33824 Eigenvalues --- 0.33923 0.33955 0.34066 0.34116 0.34195 Eigenvalues --- 0.34258 0.34316 0.34426 0.34560 0.34683 Eigenvalues --- 0.34740 0.34989 0.35099 0.35132 0.35155 Eigenvalues --- 0.35166 0.35219 0.35305 0.38647 0.41528 Eigenvalues --- 0.41737 0.45533 0.45797 0.46735 0.60050 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.83498418D-04 EMin= 7.02993889D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197941 RMS(Int)= 0.00020370 Iteration 2 RMS(Cart)= 0.00027580 RMS(Int)= 0.00002817 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002817 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000214 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53540 -0.00052 0.00000 -0.00017 -0.00017 2.53523 R2 2.84146 0.00000 0.00000 -0.00007 -0.00007 2.84140 R3 2.06108 -0.00005 0.00000 -0.00022 -0.00022 2.06086 R4 2.86473 -0.00129 0.00000 -0.00334 -0.00334 2.86139 R5 2.06372 -0.00003 0.00000 0.00002 0.00002 2.06374 R6 2.08109 -0.00023 0.00000 -0.00058 -0.00058 2.08051 R7 2.93645 -0.00162 0.00000 -0.00335 -0.00335 2.93310 R8 3.64106 0.00027 0.00000 -0.00013 -0.00013 3.64093 R9 2.07365 0.00009 0.00000 0.00005 0.00005 2.07370 R10 2.06893 -0.00006 0.00000 0.00006 0.00006 2.06900 R11 2.07273 -0.00017 0.00000 0.00031 0.00031 2.07304 R12 3.57971 0.00016 0.00000 -0.00020 -0.00020 3.57951 R13 3.57760 0.00004 0.00000 -0.00017 -0.00017 3.57743 R14 3.58605 0.00007 0.00000 -0.00010 -0.00010 3.58594 R15 2.07207 0.00002 0.00000 -0.00001 -0.00001 2.07206 R16 2.07208 0.00002 0.00000 0.00007 0.00007 2.07215 R17 2.07044 0.00000 0.00000 0.00016 0.00016 2.07060 R18 2.07287 -0.00004 0.00000 -0.00016 -0.00016 2.07271 R19 2.06994 0.00005 0.00000 0.00021 0.00021 2.07015 R20 2.06884 0.00020 0.00000 0.00037 0.00037 2.06922 R21 2.66156 0.00001 0.00000 0.00013 0.00014 2.66170 R22 2.65771 -0.00002 0.00000 -0.00005 -0.00005 2.65766 R23 2.63636 0.00000 0.00000 -0.00012 -0.00012 2.63624 R24 2.05799 0.00000 0.00000 -0.00007 -0.00007 2.05791 R25 2.63929 -0.00001 0.00000 0.00009 0.00009 2.63939 R26 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R27 2.63648 0.00000 0.00000 -0.00014 -0.00014 2.63634 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63983 0.00000 0.00000 0.00004 0.00004 2.63987 R30 2.05477 0.00000 0.00000 -0.00003 -0.00003 2.05474 R31 2.05520 0.00000 0.00000 0.00001 0.00001 2.05521 R32 2.07652 -0.00005 0.00000 -0.00011 -0.00011 2.07641 R33 2.07522 0.00003 0.00000 0.00000 0.00000 2.07522 R34 2.06588 0.00015 0.00000 0.00061 0.00061 2.06650 A1 2.22723 -0.00049 0.00000 -0.00286 -0.00288 2.22435 A2 2.04400 0.00019 0.00000 0.00232 0.00230 2.04630 A3 2.00630 0.00033 0.00000 0.00178 0.00176 2.00806 A4 2.26547 -0.00146 0.00000 -0.00761 -0.00774 2.25773 A5 2.02825 0.00070 0.00000 0.00100 0.00086 2.02911 A6 1.98508 0.00094 0.00000 0.00394 0.00380 1.98887 A7 1.91640 0.00040 0.00000 -0.00122 -0.00135 1.91505 A8 1.91264 0.00033 0.00000 -0.00490 -0.00492 1.90773 A9 1.99246 -0.00151 0.00000 -0.00499 -0.00497 1.98749 A10 1.84097 0.00056 0.00000 -0.01954 -0.01964 1.82133 A11 1.90322 -0.00113 0.00000 0.01848 0.01854 1.92177 A12 1.89189 0.00153 0.00000 0.01112 0.01113 1.90302 A13 1.93115 0.00035 0.00000 0.00164 0.00164 1.93280 A14 1.94934 -0.00008 0.00000 -0.00041 -0.00041 1.94893 A15 1.94908 -0.00055 0.00000 -0.00106 -0.00106 1.94802 A16 1.88046 -0.00007 0.00000 0.00034 0.00033 1.88079 A17 1.87026 0.00010 0.00000 0.00009 0.00009 1.87035 A18 1.88013 0.00026 0.00000 -0.00059 -0.00059 1.87954 A19 1.89638 0.00048 0.00000 0.00212 0.00213 1.89851 A20 1.99452 -0.00089 0.00000 -0.01402 -0.01401 1.98050 A21 1.88053 0.00020 0.00000 0.00364 0.00365 1.88418 A22 1.88353 0.00023 0.00000 0.00532 0.00531 1.88883 A23 1.92316 -0.00032 0.00000 -0.00161 -0.00163 1.92152 A24 1.88558 0.00029 0.00000 0.00461 0.00461 1.89019 A25 1.93909 0.00015 0.00000 0.00093 0.00093 1.94002 A26 1.91904 -0.00002 0.00000 0.00132 0.00132 1.92036 A27 1.97076 -0.00003 0.00000 -0.00134 -0.00134 1.96943 A28 1.87563 -0.00006 0.00000 -0.00023 -0.00023 1.87540 A29 1.87903 -0.00006 0.00000 -0.00033 -0.00033 1.87871 A30 1.87666 0.00001 0.00000 -0.00039 -0.00039 1.87627 A31 1.90295 0.00007 0.00000 0.00563 0.00564 1.90858 A32 1.97110 -0.00005 0.00000 -0.00212 -0.00212 1.96898 A33 1.94597 -0.00007 0.00000 -0.00308 -0.00309 1.94288 A34 1.87430 0.00001 0.00000 0.00028 0.00029 1.87459 A35 1.88206 0.00005 0.00000 0.00053 0.00054 1.88260 A36 1.88413 -0.00001 0.00000 -0.00107 -0.00108 1.88304 A37 2.10070 0.00008 0.00000 0.00099 0.00098 2.10169 A38 2.13596 -0.00007 0.00000 -0.00096 -0.00097 2.13499 A39 2.04651 -0.00001 0.00000 -0.00001 -0.00001 2.04650 A40 2.12256 0.00001 0.00000 -0.00006 -0.00006 2.12250 A41 2.09113 0.00001 0.00000 0.00008 0.00008 2.09120 A42 2.06950 -0.00002 0.00000 -0.00002 -0.00002 2.06948 A43 2.09348 -0.00001 0.00000 0.00004 0.00004 2.09352 A44 2.09420 0.00000 0.00000 0.00016 0.00016 2.09436 A45 2.09550 0.00000 0.00000 -0.00020 -0.00020 2.09530 A46 2.08780 0.00000 0.00000 0.00002 0.00002 2.08782 A47 2.09731 0.00000 0.00000 -0.00011 -0.00011 2.09720 A48 2.09808 0.00000 0.00000 0.00009 0.00009 2.09817 A49 2.09486 0.00000 0.00000 -0.00004 -0.00004 2.09482 A50 2.09564 0.00000 0.00000 -0.00002 -0.00002 2.09562 A51 2.09269 0.00000 0.00000 0.00006 0.00006 2.09275 A52 2.12115 0.00001 0.00000 0.00005 0.00005 2.12120 A53 2.08973 -0.00003 0.00000 -0.00017 -0.00017 2.08956 A54 2.07230 0.00002 0.00000 0.00012 0.00012 2.07242 A55 1.92356 0.00000 0.00000 0.00248 0.00247 1.92604 A56 1.95256 0.00001 0.00000 -0.00199 -0.00199 1.95057 A57 1.96233 0.00003 0.00000 0.00020 0.00020 1.96254 A58 1.85764 0.00005 0.00000 0.00040 0.00040 1.85804 A59 1.88092 0.00003 0.00000 0.00035 0.00035 1.88127 A60 1.88231 -0.00012 0.00000 -0.00142 -0.00142 1.88089 D1 0.18548 -0.00169 0.00000 0.00050 0.00048 0.18596 D2 -3.06411 0.00052 0.00000 -0.03192 -0.03190 -3.09601 D3 -3.07675 -0.00127 0.00000 0.01386 0.01384 -3.06291 D4 -0.04316 0.00094 0.00000 -0.01855 -0.01853 -0.06169 D5 2.08907 0.00020 0.00000 0.00476 0.00476 2.09383 D6 -2.13099 0.00026 0.00000 0.00562 0.00562 -2.12537 D7 -0.00975 0.00014 0.00000 0.00247 0.00247 -0.00728 D8 -0.93409 -0.00020 0.00000 -0.00840 -0.00840 -0.94249 D9 1.12903 -0.00014 0.00000 -0.00754 -0.00754 1.12149 D10 -3.03291 -0.00026 0.00000 -0.01069 -0.01069 -3.04361 D11 -0.87267 0.00456 0.00000 0.00000 0.00000 -0.87267 D12 -2.88708 0.00348 0.00000 0.02699 0.02701 -2.86007 D13 1.27053 0.00230 0.00000 0.01969 0.01970 1.29023 D14 2.37477 0.00240 0.00000 0.03190 0.03190 2.40666 D15 0.36036 0.00132 0.00000 0.05889 0.05891 0.41926 D16 -1.76522 0.00014 0.00000 0.05159 0.05160 -1.71362 D17 1.02984 0.00050 0.00000 -0.00736 -0.00731 1.02253 D18 3.12461 0.00060 0.00000 -0.00610 -0.00605 3.11857 D19 -1.05189 0.00050 0.00000 -0.00788 -0.00783 -1.05972 D20 -1.03211 -0.00044 0.00000 0.00732 0.00723 -1.02488 D21 1.06266 -0.00034 0.00000 0.00858 0.00849 1.07116 D22 -3.11384 -0.00044 0.00000 0.00680 0.00671 -3.10712 D23 -3.06852 -0.00014 0.00000 -0.00937 -0.00933 -3.07786 D24 -0.97375 -0.00004 0.00000 -0.00811 -0.00807 -0.98182 D25 1.13294 -0.00015 0.00000 -0.00989 -0.00985 1.12309 D26 1.11019 0.00066 0.00000 -0.01580 -0.01579 1.09440 D27 -0.99404 0.00060 0.00000 -0.01491 -0.01491 -1.00894 D28 -3.08954 0.00065 0.00000 -0.01447 -0.01447 -3.10401 D29 -3.02264 -0.00075 0.00000 -0.00683 -0.00688 -3.02952 D30 1.15632 -0.00081 0.00000 -0.00594 -0.00599 1.15033 D31 -0.93919 -0.00076 0.00000 -0.00551 -0.00555 -0.94474 D32 -1.02677 0.00012 0.00000 -0.01436 -0.01431 -1.04108 D33 -3.13099 0.00006 0.00000 -0.01346 -0.01342 3.13877 D34 1.05668 0.00011 0.00000 -0.01303 -0.01299 1.04370 D35 -3.11021 0.00033 0.00000 -0.00231 -0.00231 -3.11252 D36 -1.03608 0.00034 0.00000 -0.00116 -0.00116 -1.03723 D37 1.05979 0.00032 0.00000 -0.00162 -0.00162 1.05817 D38 -0.93870 -0.00031 0.00000 -0.01482 -0.01482 -0.95352 D39 1.13543 -0.00030 0.00000 -0.01367 -0.01367 1.12177 D40 -3.05189 -0.00032 0.00000 -0.01413 -0.01413 -3.06602 D41 1.11640 -0.00001 0.00000 -0.00705 -0.00705 1.10934 D42 -3.09266 0.00000 0.00000 -0.00590 -0.00590 -3.09856 D43 -0.99679 -0.00002 0.00000 -0.00636 -0.00636 -1.00316 D44 -3.13767 0.00009 0.00000 -0.00646 -0.00646 3.13906 D45 -1.05565 0.00012 0.00000 -0.00362 -0.00362 -1.05927 D46 1.06946 0.00002 0.00000 -0.00885 -0.00884 1.06062 D47 1.03416 -0.00011 0.00000 -0.00391 -0.00390 1.03026 D48 3.11618 -0.00008 0.00000 -0.00107 -0.00106 3.11511 D49 -1.04190 -0.00018 0.00000 -0.00630 -0.00628 -1.04818 D50 -1.04498 -0.00002 0.00000 -0.00748 -0.00750 -1.05248 D51 1.03704 0.00001 0.00000 -0.00464 -0.00466 1.03238 D52 -3.12104 -0.00009 0.00000 -0.00987 -0.00987 -3.13091 D53 1.15440 -0.00041 0.00000 0.01065 0.01065 1.16505 D54 -1.99060 -0.00041 0.00000 0.01452 0.01452 -1.97607 D55 -3.06245 0.00010 0.00000 0.01446 0.01446 -3.04799 D56 0.07574 0.00010 0.00000 0.01833 0.01833 0.09407 D57 -1.00863 0.00036 0.00000 0.02266 0.02265 -0.98597 D58 2.12957 0.00037 0.00000 0.02653 0.02652 2.15609 D59 3.13885 0.00001 0.00000 0.00358 0.00358 -3.14075 D60 -0.00150 0.00002 0.00000 0.00371 0.00371 0.00221 D61 0.00048 0.00001 0.00000 -0.00009 -0.00009 0.00039 D62 -3.13987 0.00001 0.00000 0.00004 0.00004 -3.13983 D63 -3.13740 -0.00001 0.00000 -0.00384 -0.00383 -3.14123 D64 0.00235 -0.00001 0.00000 -0.00407 -0.00407 -0.00172 D65 0.00090 -0.00001 0.00000 -0.00008 -0.00008 0.00082 D66 3.14064 0.00000 0.00000 -0.00032 -0.00032 3.14032 D67 -0.00135 0.00000 0.00000 0.00037 0.00037 -0.00098 D68 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D69 3.13902 -0.00001 0.00000 0.00024 0.00024 3.13926 D70 -0.00114 -0.00001 0.00000 -0.00013 -0.00013 -0.00127 D71 0.00083 0.00000 0.00000 -0.00047 -0.00047 0.00036 D72 -3.14027 0.00000 0.00000 -0.00010 -0.00010 -3.14037 D73 3.14099 -0.00001 0.00000 -0.00010 -0.00010 3.14089 D74 -0.00011 0.00000 0.00000 0.00027 0.00027 0.00016 D75 0.00052 0.00000 0.00000 0.00030 0.00030 0.00083 D76 -3.14070 0.00000 0.00000 0.00078 0.00078 -3.13992 D77 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14155 D78 0.00040 0.00000 0.00000 0.00041 0.00041 0.00081 D79 -0.00141 0.00000 0.00000 -0.00003 -0.00003 -0.00144 D80 -3.14117 0.00000 0.00000 0.00021 0.00021 -3.14097 D81 3.13981 0.00000 0.00000 -0.00051 -0.00051 3.13931 D82 0.00005 0.00000 0.00000 -0.00027 -0.00027 -0.00022 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.101194 0.001800 NO RMS Displacement 0.021957 0.001200 NO Predicted change in Energy=-1.444659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105494 0.475591 -0.048003 2 6 0 0.868944 -0.274889 0.760564 3 6 0 1.888502 0.158020 1.792956 4 1 0 2.584853 0.884122 1.345759 5 6 0 2.783989 -1.052721 2.168876 6 1 0 3.292496 -1.450351 1.281465 7 1 0 3.552296 -0.776192 2.898237 8 1 0 2.195465 -1.872395 2.599217 9 14 0 1.111561 0.887337 3.398139 10 6 0 0.078653 -0.458081 4.241308 11 1 0 -0.406860 -0.075021 5.146748 12 1 0 -0.712371 -0.803389 3.564973 13 1 0 0.672494 -1.333210 4.527830 14 6 0 -0.006855 2.381853 3.082907 15 1 0 -0.413108 2.739483 4.036895 16 1 0 0.524593 3.219624 2.618391 17 1 0 -0.850326 2.118505 2.436228 18 6 0 2.527408 1.432543 4.537881 19 6 0 3.364545 2.504699 4.172391 20 6 0 4.413100 2.925522 4.990666 21 6 0 4.651730 2.279619 6.205839 22 6 0 3.837181 1.215088 6.592568 23 6 0 2.790405 0.799722 5.765990 24 1 0 2.168061 -0.031939 6.088221 25 1 0 4.015455 0.708068 7.537776 26 1 0 5.467165 2.605452 6.846670 27 1 0 5.043227 3.756408 4.682709 28 1 0 3.197299 3.025678 3.230831 29 6 0 0.217410 1.953974 -0.298354 30 1 0 0.409109 2.147908 -1.362767 31 1 0 -0.713302 2.480731 -0.048836 32 1 0 1.025883 2.414679 0.276065 33 1 0 -0.623790 -0.044260 -0.670271 34 1 0 0.653881 -1.345532 0.771591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341587 0.000000 3 C 2.582460 1.514181 0.000000 4 H 2.873446 2.151768 1.100961 0.000000 5 C 3.797976 2.501153 1.552129 2.113892 0.000000 6 H 3.953950 2.743475 2.195376 2.440217 1.097355 7 H 4.704012 3.467179 2.205132 2.470380 1.094865 8 H 4.109597 2.773505 2.206098 3.053058 1.097005 9 Si 3.613530 2.892479 1.926695 2.526433 2.841113 10 C 4.389835 3.574031 3.106374 4.057924 3.459395 11 H 5.248915 4.572333 4.070738 4.931309 4.472709 12 H 3.918965 3.262603 3.290728 4.317903 3.773034 13 H 4.952928 3.918027 3.343947 4.324264 3.178325 14 C 3.667295 3.635736 3.194023 3.460900 4.518911 15 H 4.698994 4.632974 4.122696 4.435352 5.300164 16 H 3.849028 3.972621 3.451813 3.364347 4.853850 17 H 3.127965 3.389997 3.429065 3.809630 4.830776 18 C 5.273685 4.464746 3.093093 3.239399 3.443044 19 C 5.705297 5.059121 3.653399 3.350230 4.123876 20 C 7.067235 6.379454 4.925242 4.560169 5.142267 21 C 7.939352 7.105351 5.622291 5.462579 5.557878 22 C 7.653073 6.711389 5.286872 5.404338 5.081458 23 C 6.412201 5.468189 4.124343 4.425812 4.046086 24 H 6.493459 5.489140 4.308543 4.848075 4.096660 25 H 8.537322 7.536401 6.150564 6.357569 5.782903 26 H 8.990013 8.153570 6.658587 6.444433 6.516396 27 H 7.584497 7.004229 5.590292 5.042704 5.878030 28 H 5.178122 4.734681 3.464664 2.918021 4.234608 29 C 1.503602 2.552183 3.223597 3.074488 4.659911 30 H 2.148820 3.254216 4.013333 3.696908 5.325090 31 H 2.165875 3.279035 3.944182 3.920699 5.443765 32 H 2.170760 2.737361 2.852645 2.432537 4.323949 33 H 1.090558 2.080560 3.524204 3.901494 4.548704 34 H 2.070978 1.092084 2.197303 3.004942 2.564274 6 7 8 9 10 6 H 0.000000 7 H 1.770857 0.000000 8 H 1.765805 1.769763 0.000000 9 Si 3.834262 2.995734 3.070707 0.000000 10 C 4.480408 3.737811 3.029462 1.894197 0.000000 11 H 5.524235 4.606773 4.061103 2.507861 1.096485 12 H 4.655311 4.316557 3.245145 2.492612 1.096533 13 H 4.173370 3.355459 2.515892 2.529785 1.095716 14 C 5.368118 4.761818 4.814851 1.893094 3.068294 15 H 6.235271 5.420419 5.490081 2.482553 3.241609 16 H 5.590825 5.021140 5.359182 2.528261 4.044532 17 H 5.588666 5.289216 5.023017 2.507997 3.280261 18 C 4.415957 2.935531 3.845935 1.897600 3.107864 19 C 4.899497 3.524623 4.795892 2.879456 4.424919 20 C 5.844843 4.338425 5.801459 4.194103 5.549571 21 C 6.325318 4.635404 6.023303 4.728047 5.680442 22 C 5.967333 4.206476 5.307978 4.211983 4.738613 23 C 5.042408 3.359761 4.186002 2.903948 3.355641 24 H 5.136258 3.556124 3.944765 3.032788 2.821048 25 H 6.657542 4.893145 5.861784 5.059776 5.265455 26 H 7.221512 5.540070 6.985413 5.815116 6.723780 27 H 6.460949 5.094279 6.643351 5.033855 6.527155 28 H 4.883024 3.832865 5.039218 2.991789 4.783680 29 C 4.851950 5.365954 5.191312 3.949846 5.142547 30 H 5.315388 6.048647 5.920407 4.974807 6.189186 31 H 5.767974 6.122754 5.867096 4.213154 5.260147 32 H 4.592039 4.841509 5.014376 3.476703 4.987298 33 H 4.596048 5.541630 4.688265 4.520096 4.978782 34 H 2.689469 3.639722 2.448322 3.477632 3.627311 11 12 13 14 15 11 H 0.000000 12 H 1.768012 0.000000 13 H 1.769492 1.767952 0.000000 14 C 3.233523 3.297864 4.043639 0.000000 15 H 3.025433 3.586671 4.243392 1.096829 0.000000 16 H 4.256158 4.314015 4.939244 1.095478 1.766911 17 H 3.514987 3.135373 4.313713 1.094983 1.771696 18 C 3.354608 4.054887 3.330195 3.072561 3.256642 19 C 4.672025 5.285229 4.701386 3.545195 3.787367 20 C 5.679756 6.496755 5.687104 4.844700 4.923065 21 C 5.679378 6.727012 5.630503 5.609418 5.528868 22 C 4.665475 5.825719 4.557654 5.334386 5.188469 23 C 3.372112 4.436652 3.250844 4.186494 4.124917 24 H 2.741978 3.906252 2.522864 4.425897 4.307105 25 H 5.087938 6.357673 4.939836 6.231083 5.999582 26 H 6.676738 7.783084 6.624119 6.646864 6.518467 27 H 6.678221 7.427516 6.710553 5.472851 5.587738 28 H 5.125917 5.482602 5.201611 3.271543 3.710349 29 C 5.844285 4.836614 5.857025 3.415596 4.450725 30 H 6.926831 5.852391 6.847385 4.471215 5.493846 31 H 5.798264 4.883140 6.116572 3.211955 4.104908 32 H 5.654636 4.918781 5.678826 2.990984 4.039806 33 H 5.821143 4.303651 5.510172 4.511427 5.472752 34 H 4.677752 3.156508 3.756305 4.435329 5.337417 16 17 18 19 20 16 H 0.000000 17 H 1.770889 0.000000 18 C 3.299904 4.036902 0.000000 19 C 3.315322 4.574773 1.408510 0.000000 20 C 4.564501 5.905936 2.447413 1.395038 0.000000 21 C 5.548573 6.671473 2.830612 2.417109 1.396703 22 C 5.548468 6.329617 2.446330 2.782757 2.413163 23 C 4.571346 5.106998 1.406372 2.403360 2.784472 24 H 5.031240 5.203088 2.162728 3.396545 3.871873 25 H 6.534094 7.189642 3.426152 3.870062 3.400440 26 H 6.533343 7.720091 3.917703 3.403370 2.158298 27 H 4.996759 6.516393 3.427925 2.155266 1.087323 28 H 2.748828 4.223462 2.166843 1.089002 2.141313 29 C 3.194312 2.940250 5.384900 5.495027 6.820663 30 H 4.124503 4.002425 6.310038 6.284893 7.550015 31 H 3.031905 2.515060 5.713044 5.869257 7.202390 32 H 2.526998 2.876489 4.624094 4.545195 5.827663 33 H 4.773574 3.791993 6.263851 6.771660 8.138554 34 H 4.926259 4.127131 5.041105 5.808392 7.083376 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418283 1.396961 0.000000 24 H 3.394959 2.143690 1.087569 0.000000 25 H 2.156078 1.087322 2.156009 2.462049 0.000000 26 H 1.087090 2.157435 3.404934 4.291290 2.486997 27 H 2.157337 3.400062 3.871782 4.959196 4.301174 28 H 3.394502 3.871558 3.398157 4.309644 4.958877 29 C 7.878691 7.818792 6.687964 6.966867 8.796724 30 H 8.677613 8.712588 7.635924 7.960079 9.710743 31 H 8.242875 8.149663 6.993851 7.230438 9.113735 32 H 6.951779 7.017166 5.988397 6.408718 8.036324 33 H 8.972870 8.615976 7.334472 7.312441 9.458362 34 H 7.658692 7.111536 5.840451 5.681973 7.829349 26 27 28 29 30 26 H 0.000000 27 H 2.487399 0.000000 28 H 4.289892 2.459546 0.000000 29 C 8.890204 7.165771 4.741670 0.000000 30 H 9.653400 7.785249 5.444780 1.098787 0.000000 31 H 9.260763 7.559928 5.132834 1.098160 1.759827 32 H 7.933110 6.112103 3.717393 1.093543 1.771256 33 H 10.031206 8.672632 6.264490 2.199745 2.520323 34 H 8.699687 7.784150 5.623549 3.496002 4.101160 31 32 33 34 31 H 0.000000 32 H 1.770506 0.000000 33 H 2.601878 3.108593 0.000000 34 H 4.145187 3.810921 2.324805 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0731010 0.3442260 0.3296546 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7339982527 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.001167 0.001086 0.002035 Rot= 1.000000 -0.000211 0.000138 -0.000181 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) = -796.937289620 A.U. after 11 cycles NFock= 11 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 0.005554775 -0.000187586 -0.005318969 2 6 -0.009611654 0.001673409 0.008828836 3 6 0.008752918 -0.007105886 -0.005487422 4 1 -0.004563339 0.005599648 0.002098836 5 6 0.000066510 -0.000080745 -0.000031968 6 1 -0.000022582 0.000003894 0.000012819 7 1 -0.000013725 0.000028547 0.000022414 8 1 0.000015500 0.000005818 -0.000009596 9 14 0.000057146 0.000013099 -0.000038272 10 6 -0.000133103 -0.000040388 -0.000008627 11 1 0.000023350 0.000017505 0.000007957 12 1 0.000021430 0.000034046 0.000003268 13 1 0.000014701 -0.000006234 -0.000002441 14 6 -0.000067786 0.000031758 0.000017946 15 1 0.000007683 -0.000034205 0.000010683 16 1 0.000032502 -0.000040108 0.000002250 17 1 0.000028980 0.000001592 -0.000017749 18 6 0.000026823 0.000034160 -0.000064028 19 6 -0.000048370 -0.000023658 -0.000002336 20 6 0.000064945 -0.000031404 0.000030999 21 6 0.000000313 0.000067314 -0.000028351 22 6 -0.000051774 -0.000028638 -0.000000159 23 6 0.000011674 0.000001118 0.000037882 24 1 0.000020158 0.000017519 0.000006248 25 1 0.000010024 -0.000019685 -0.000006470 26 1 -0.000002012 -0.000004674 0.000002694 27 1 -0.000019419 0.000004024 -0.000015268 28 1 -0.000010264 0.000001177 0.000000525 29 6 -0.000006705 0.000083096 0.000054680 30 1 -0.000014614 -0.000011882 -0.000012902 31 1 -0.000004868 0.000010714 0.000003836 32 1 -0.000087254 -0.000052343 -0.000050826 33 1 -0.000022161 -0.000004505 -0.000018116 34 1 -0.000029805 0.000043502 -0.000028373 ------------------------------------------------------------------- Cartesian Forces: Max 0.009611654 RMS 0.002091596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005800531 RMS 0.000698248 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= -1.42D-04 DEPred=-1.44D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.3487D-01 3.8709D-01 Trust test= 9.84D-01 RLast= 1.29D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00088 0.00144 0.00196 0.00288 Eigenvalues --- 0.00389 0.01209 0.01319 0.01836 0.02016 Eigenvalues --- 0.02053 0.02142 0.02175 0.02297 0.02407 Eigenvalues --- 0.02413 0.02514 0.02621 0.02840 0.03056 Eigenvalues --- 0.03298 0.03650 0.03893 0.04319 0.04631 Eigenvalues --- 0.04784 0.05195 0.05343 0.05446 0.05506 Eigenvalues --- 0.06702 0.06863 0.08135 0.08694 0.11111 Eigenvalues --- 0.11682 0.12103 0.12817 0.13044 0.13276 Eigenvalues --- 0.13447 0.13784 0.14139 0.14315 0.14428 Eigenvalues --- 0.14972 0.15094 0.15532 0.15893 0.15983 Eigenvalues --- 0.16032 0.16061 0.16331 0.16775 0.17011 Eigenvalues --- 0.17071 0.18625 0.19603 0.19885 0.20072 Eigenvalues --- 0.20511 0.21775 0.21979 0.23361 0.27571 Eigenvalues --- 0.30063 0.32472 0.33318 0.33452 0.33825 Eigenvalues --- 0.33923 0.33956 0.34063 0.34115 0.34182 Eigenvalues --- 0.34249 0.34316 0.34431 0.34556 0.34682 Eigenvalues --- 0.34739 0.34984 0.35101 0.35132 0.35156 Eigenvalues --- 0.35166 0.35214 0.35304 0.38872 0.41527 Eigenvalues --- 0.41736 0.45533 0.45797 0.46735 0.60094 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.70917838D-06 EMin= 7.02573462D-04 Quartic linear search produced a step of -0.00432. Iteration 1 RMS(Cart)= 0.00407355 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53523 0.00005 0.00000 0.00004 0.00004 2.53527 R2 2.84140 0.00002 0.00000 0.00007 0.00007 2.84147 R3 2.06086 0.00003 0.00000 0.00011 0.00011 2.06097 R4 2.86139 0.00004 0.00001 0.00010 0.00012 2.86150 R5 2.06374 -0.00004 0.00000 -0.00009 -0.00009 2.06365 R6 2.08051 -0.00005 0.00000 -0.00014 -0.00014 2.08038 R7 2.93310 0.00006 0.00001 0.00016 0.00017 2.93327 R8 3.64093 -0.00005 0.00000 -0.00039 -0.00039 3.64054 R9 2.07370 -0.00002 0.00000 -0.00009 -0.00009 2.07361 R10 2.06900 0.00001 0.00000 0.00003 0.00003 2.06903 R11 2.07304 -0.00002 0.00000 -0.00004 -0.00004 2.07299 R12 3.57951 0.00004 0.00000 0.00015 0.00015 3.57966 R13 3.57743 -0.00004 0.00000 -0.00016 -0.00016 3.57727 R14 3.58594 -0.00002 0.00000 -0.00018 -0.00018 3.58577 R15 2.07206 0.00000 0.00000 0.00002 0.00002 2.07207 R16 2.07215 -0.00003 0.00000 -0.00008 -0.00008 2.07207 R17 2.07060 0.00001 0.00000 0.00000 0.00000 2.07061 R18 2.07271 0.00000 0.00000 -0.00001 0.00000 2.07270 R19 2.07015 -0.00002 0.00000 -0.00004 -0.00004 2.07011 R20 2.06922 -0.00001 0.00000 -0.00013 -0.00013 2.06909 R21 2.66170 -0.00004 0.00000 -0.00014 -0.00014 2.66155 R22 2.65766 0.00002 0.00000 0.00007 0.00007 2.65772 R23 2.63624 0.00002 0.00000 0.00009 0.00009 2.63633 R24 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R25 2.63939 -0.00003 0.00000 -0.00010 -0.00011 2.63928 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63634 0.00005 0.00000 0.00016 0.00016 2.63650 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63987 -0.00003 0.00000 -0.00012 -0.00012 2.63976 R30 2.05474 0.00001 0.00000 0.00001 0.00001 2.05475 R31 2.05521 -0.00002 0.00000 -0.00004 -0.00004 2.05517 R32 2.07641 0.00001 0.00000 0.00001 0.00002 2.07642 R33 2.07522 0.00001 0.00000 0.00006 0.00006 2.07528 R34 2.06650 -0.00011 0.00000 -0.00031 -0.00031 2.06618 A1 2.22435 0.00016 0.00001 0.00123 0.00124 2.22558 A2 2.04630 -0.00007 -0.00001 -0.00043 -0.00044 2.04586 A3 2.00806 -0.00009 -0.00001 -0.00062 -0.00063 2.00743 A4 2.25773 0.00023 0.00003 0.00089 0.00092 2.25865 A5 2.02911 0.00019 0.00000 -0.00077 -0.00077 2.02834 A6 1.98887 -0.00010 -0.00002 0.00003 0.00001 1.98888 A7 1.91505 0.00007 0.00001 -0.00037 -0.00036 1.91469 A8 1.90773 0.00079 0.00002 0.00022 0.00024 1.90797 A9 1.98749 -0.00065 0.00002 0.00002 0.00004 1.98753 A10 1.82133 0.00198 0.00008 -0.00043 -0.00035 1.82099 A11 1.92177 -0.00183 -0.00008 0.00002 -0.00006 1.92171 A12 1.90302 -0.00009 -0.00005 0.00051 0.00046 1.90348 A13 1.93280 0.00000 -0.00001 -0.00004 -0.00004 1.93275 A14 1.94893 -0.00005 0.00000 -0.00046 -0.00046 1.94847 A15 1.94802 0.00002 0.00000 0.00019 0.00020 1.94822 A16 1.88079 0.00003 0.00000 0.00029 0.00029 1.88108 A17 1.87035 -0.00001 0.00000 -0.00001 -0.00001 1.87034 A18 1.87954 0.00001 0.00000 0.00005 0.00005 1.87959 A19 1.89851 0.00002 -0.00001 0.00073 0.00072 1.89923 A20 1.98050 0.00002 0.00006 -0.00002 0.00004 1.98055 A21 1.88418 -0.00004 -0.00002 -0.00038 -0.00040 1.88378 A22 1.88883 -0.00005 -0.00002 -0.00085 -0.00087 1.88796 A23 1.92152 0.00006 0.00001 0.00102 0.00102 1.92255 A24 1.89019 -0.00001 -0.00002 -0.00044 -0.00046 1.88973 A25 1.94002 -0.00003 0.00000 -0.00051 -0.00051 1.93951 A26 1.92036 -0.00003 -0.00001 -0.00054 -0.00054 1.91982 A27 1.96943 0.00000 0.00001 0.00058 0.00058 1.97001 A28 1.87540 0.00003 0.00000 0.00014 0.00014 1.87555 A29 1.87871 0.00001 0.00000 0.00013 0.00013 1.87883 A30 1.87627 0.00002 0.00000 0.00022 0.00022 1.87649 A31 1.90858 -0.00003 -0.00002 -0.00036 -0.00038 1.90820 A32 1.96898 -0.00006 0.00001 -0.00064 -0.00063 1.96835 A33 1.94288 0.00001 0.00001 0.00023 0.00024 1.94313 A34 1.87459 0.00005 0.00000 0.00031 0.00031 1.87490 A35 1.88260 0.00003 0.00000 0.00031 0.00030 1.88290 A36 1.88304 0.00002 0.00000 0.00020 0.00020 1.88325 A37 2.10169 -0.00007 0.00000 -0.00055 -0.00055 2.10114 A38 2.13499 0.00007 0.00000 0.00054 0.00055 2.13554 A39 2.04650 0.00000 0.00000 0.00001 0.00001 2.04651 A40 2.12250 0.00001 0.00000 0.00003 0.00003 2.12254 A41 2.09120 -0.00001 0.00000 -0.00004 -0.00004 2.09117 A42 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A43 2.09352 -0.00001 0.00000 -0.00002 -0.00002 2.09350 A44 2.09436 -0.00002 0.00000 -0.00018 -0.00018 2.09418 A45 2.09530 0.00003 0.00000 0.00020 0.00020 2.09550 A46 2.08782 -0.00001 0.00000 -0.00001 -0.00001 2.08781 A47 2.09720 0.00001 0.00000 0.00006 0.00006 2.09726 A48 2.09817 0.00000 0.00000 -0.00005 -0.00005 2.09812 A49 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A50 2.09562 0.00001 0.00000 0.00003 0.00003 2.09565 A51 2.09275 -0.00001 0.00000 -0.00003 -0.00003 2.09271 A52 2.12120 0.00000 0.00000 -0.00001 -0.00001 2.12119 A53 2.08956 0.00002 0.00000 0.00005 0.00005 2.08961 A54 2.07242 -0.00001 0.00000 -0.00004 -0.00004 2.07238 A55 1.92604 -0.00002 -0.00001 -0.00011 -0.00012 1.92592 A56 1.95057 0.00001 0.00001 -0.00015 -0.00014 1.95044 A57 1.96254 -0.00001 0.00000 0.00015 0.00015 1.96269 A58 1.85804 0.00000 0.00000 -0.00012 -0.00012 1.85792 A59 1.88127 0.00002 0.00000 0.00022 0.00022 1.88149 A60 1.88089 0.00000 0.00001 0.00000 0.00001 1.88090 D1 0.18596 -0.00153 0.00000 -0.00280 -0.00280 0.18315 D2 -3.09601 0.00143 0.00014 -0.00146 -0.00133 -3.09734 D3 -3.06291 -0.00150 -0.00006 -0.00073 -0.00079 -3.06369 D4 -0.06169 0.00147 0.00008 0.00061 0.00069 -0.06100 D5 2.09383 0.00003 -0.00002 0.00337 0.00335 2.09718 D6 -2.12537 0.00002 -0.00002 0.00306 0.00303 -2.12234 D7 -0.00728 0.00002 -0.00001 0.00307 0.00306 -0.00423 D8 -0.94249 -0.00001 0.00004 0.00133 0.00136 -0.94113 D9 1.12149 -0.00002 0.00003 0.00101 0.00105 1.12254 D10 -3.04361 -0.00002 0.00005 0.00102 0.00107 -3.04254 D11 -0.87267 0.00580 0.00000 0.00000 0.00000 -0.87267 D12 -2.86007 0.00298 -0.00012 0.00059 0.00048 -2.85959 D13 1.29023 0.00297 -0.00009 -0.00024 -0.00033 1.28990 D14 2.40666 0.00287 -0.00014 -0.00126 -0.00140 2.40527 D15 0.41926 0.00005 -0.00025 -0.00067 -0.00092 0.41834 D16 -1.71362 0.00004 -0.00022 -0.00150 -0.00173 -1.71535 D17 1.02253 0.00061 0.00003 0.00001 0.00004 1.02257 D18 3.11857 0.00062 0.00003 0.00004 0.00006 3.11863 D19 -1.05972 0.00061 0.00003 -0.00008 -0.00005 -1.05977 D20 -1.02488 -0.00087 -0.00003 0.00056 0.00053 -1.02436 D21 1.07116 -0.00087 -0.00004 0.00059 0.00055 1.07171 D22 -3.10712 -0.00087 -0.00003 0.00046 0.00043 -3.10669 D23 -3.07786 0.00026 0.00004 0.00052 0.00057 -3.07729 D24 -0.98182 0.00027 0.00003 0.00055 0.00059 -0.98123 D25 1.12309 0.00026 0.00004 0.00043 0.00047 1.12356 D26 1.09440 0.00074 0.00007 -0.00159 -0.00152 1.09288 D27 -1.00894 0.00077 0.00006 -0.00101 -0.00095 -1.00989 D28 -3.10401 0.00080 0.00006 -0.00018 -0.00012 -3.10413 D29 -3.02952 -0.00108 0.00003 -0.00204 -0.00201 -3.03153 D30 1.15033 -0.00104 0.00003 -0.00146 -0.00144 1.14889 D31 -0.94474 -0.00102 0.00002 -0.00064 -0.00061 -0.94536 D32 -1.04108 0.00024 0.00006 -0.00227 -0.00221 -1.04328 D33 3.13877 0.00027 0.00006 -0.00169 -0.00163 3.13714 D34 1.04370 0.00030 0.00006 -0.00086 -0.00081 1.04289 D35 -3.11252 -0.00001 0.00001 -0.00703 -0.00702 -3.11954 D36 -1.03723 -0.00001 0.00000 -0.00752 -0.00751 -1.04475 D37 1.05817 -0.00001 0.00001 -0.00723 -0.00722 1.05094 D38 -0.95352 0.00000 0.00006 -0.00713 -0.00707 -0.96058 D39 1.12177 0.00000 0.00006 -0.00762 -0.00756 1.11421 D40 -3.06602 0.00000 0.00006 -0.00733 -0.00727 -3.07329 D41 1.10934 -0.00001 0.00003 -0.00759 -0.00756 1.10179 D42 -3.09856 -0.00001 0.00003 -0.00808 -0.00805 -3.10661 D43 -1.00316 -0.00001 0.00003 -0.00779 -0.00776 -1.01092 D44 3.13906 0.00001 0.00003 -0.00289 -0.00286 3.13619 D45 -1.05927 0.00001 0.00002 -0.00315 -0.00314 -1.06241 D46 1.06062 0.00000 0.00004 -0.00318 -0.00314 1.05748 D47 1.03026 0.00001 0.00002 -0.00320 -0.00318 1.02707 D48 3.11511 0.00001 0.00000 -0.00346 -0.00346 3.11166 D49 -1.04818 -0.00001 0.00003 -0.00349 -0.00347 -1.05165 D50 -1.05248 -0.00003 0.00003 -0.00369 -0.00365 -1.05613 D51 1.03238 -0.00003 0.00002 -0.00395 -0.00393 1.02845 D52 -3.13091 -0.00004 0.00004 -0.00398 -0.00394 -3.13485 D53 1.16505 -0.00001 -0.00005 0.00410 0.00405 1.16910 D54 -1.97607 -0.00001 -0.00006 0.00434 0.00428 -1.97179 D55 -3.04799 0.00003 -0.00006 0.00532 0.00526 -3.04273 D56 0.09407 0.00003 -0.00008 0.00557 0.00549 0.09956 D57 -0.98597 0.00000 -0.00010 0.00462 0.00452 -0.98145 D58 2.15609 -0.00001 -0.00011 0.00486 0.00475 2.16084 D59 -3.14075 0.00000 -0.00002 0.00030 0.00029 -3.14047 D60 0.00221 0.00000 -0.00002 0.00044 0.00042 0.00263 D61 0.00039 0.00000 0.00000 0.00007 0.00007 0.00046 D62 -3.13983 0.00001 0.00000 0.00020 0.00020 -3.13963 D63 -3.14123 0.00000 0.00002 -0.00025 -0.00024 -3.14147 D64 -0.00172 0.00000 0.00002 -0.00006 -0.00005 -0.00177 D65 0.00082 0.00000 0.00000 -0.00002 -0.00001 0.00080 D66 3.14032 0.00000 0.00000 0.00018 0.00018 3.14050 D67 -0.00098 -0.00001 0.00000 -0.00027 -0.00028 -0.00126 D68 -3.14151 0.00000 0.00000 0.00024 0.00024 -3.14127 D69 3.13926 -0.00001 0.00000 -0.00041 -0.00041 3.13885 D70 -0.00127 0.00000 0.00000 0.00010 0.00010 -0.00117 D71 0.00036 0.00001 0.00000 0.00042 0.00043 0.00078 D72 -3.14037 0.00000 0.00000 0.00012 0.00012 -3.14025 D73 3.14089 0.00000 0.00000 -0.00009 -0.00009 3.14080 D74 0.00016 -0.00001 0.00000 -0.00039 -0.00039 -0.00023 D75 0.00083 -0.00001 0.00000 -0.00037 -0.00037 0.00045 D76 -3.13992 -0.00001 0.00000 -0.00071 -0.00071 -3.14063 D77 3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14149 D78 0.00081 -0.00001 0.00000 -0.00040 -0.00041 0.00040 D79 -0.00144 0.00000 0.00000 0.00017 0.00017 -0.00127 D80 -3.14097 0.00000 0.00000 -0.00002 -0.00002 -3.14099 D81 3.13931 0.00001 0.00000 0.00050 0.00051 3.13981 D82 -0.00022 0.00001 0.00000 0.00031 0.00031 0.00010 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018678 0.001800 NO RMS Displacement 0.004074 0.001200 NO Predicted change in Energy=-1.402771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107229 0.473777 -0.048660 2 6 0 0.870470 -0.275679 0.761090 3 6 0 1.889451 0.157255 1.794132 4 1 0 2.586029 0.883035 1.346942 5 6 0 2.785107 -1.053281 2.170690 6 1 0 3.294261 -1.450738 1.283629 7 1 0 3.552685 -0.776029 2.900568 8 1 0 2.196754 -1.873180 2.600775 9 14 0 1.111734 0.887556 3.398246 10 6 0 0.075025 -0.455409 4.240838 11 1 0 -0.404751 -0.072439 5.149380 12 1 0 -0.720490 -0.793505 3.566195 13 1 0 0.664823 -1.334966 4.522113 14 6 0 -0.004436 2.383384 3.081791 15 1 0 -0.413390 2.739434 4.035213 16 1 0 0.529830 3.221232 2.620709 17 1 0 -0.845823 2.122095 2.431688 18 6 0 2.527421 1.432159 4.538320 19 6 0 3.362011 2.506730 4.174395 20 6 0 4.410886 2.927570 4.992330 21 6 0 4.652121 2.279387 6.205710 22 6 0 3.840151 1.212191 6.590819 23 6 0 2.793165 0.796856 5.764596 24 1 0 2.172949 -0.036862 6.085551 25 1 0 4.020845 0.702904 7.534354 26 1 0 5.467692 2.605220 6.846365 27 1 0 5.038777 3.760558 4.685505 28 1 0 3.192442 3.029755 3.234389 29 6 0 0.215138 1.952518 -0.298892 30 1 0 0.404994 2.146990 -1.363545 31 1 0 -0.716761 2.476746 -0.048346 32 1 0 1.022843 2.415264 0.274652 33 1 0 -0.620793 -0.047447 -0.671357 34 1 0 0.656196 -1.346439 0.771276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341609 0.000000 3 C 2.583096 1.514242 0.000000 4 H 2.873959 2.151507 1.100889 0.000000 5 C 3.798480 2.501494 1.552222 2.113650 0.000000 6 H 3.954228 2.743824 2.195391 2.439692 1.097308 7 H 4.704373 3.467275 2.204896 2.469954 1.094882 8 H 4.110211 2.774073 2.206303 3.052926 1.096981 9 Si 3.614056 2.892389 1.926490 2.526146 2.841465 10 C 4.389103 3.574029 3.107068 4.058474 3.462299 11 H 5.251675 4.574339 4.071094 4.931148 4.473235 12 H 3.918967 3.266177 3.294836 4.320756 3.782080 13 H 4.947163 3.912757 3.341903 4.323456 3.178701 14 C 3.668622 3.636169 3.193826 3.459949 4.519106 15 H 4.699177 4.632395 4.122277 4.435034 5.300143 16 H 3.853911 3.975248 3.452500 3.364163 4.853890 17 H 3.126881 3.389082 3.427652 3.806514 4.830610 18 C 5.274107 4.464265 3.092402 3.238806 3.442308 19 C 5.706198 5.059666 3.654328 3.351570 4.125691 20 C 7.067824 6.379556 4.925520 4.560601 5.143149 21 C 7.939358 7.104444 5.621192 5.461333 5.556419 22 C 7.652623 6.709582 5.284536 5.401797 5.077698 23 C 6.411909 5.466457 4.121937 4.423347 4.042181 24 H 6.492803 5.486653 4.305151 4.844714 4.090718 25 H 8.536451 7.533896 6.147416 6.354150 5.777554 26 H 8.989938 8.152582 6.657432 6.443102 6.514816 27 H 7.585210 7.004785 5.591250 5.044017 5.880167 28 H 5.179766 4.736523 3.467475 2.922088 4.238934 29 C 1.503640 2.553014 3.225995 3.077935 4.662446 30 H 2.148773 3.255774 4.016664 3.701518 5.328930 31 H 2.165836 3.278770 3.945518 3.923667 5.445025 32 H 2.170772 2.738798 2.856298 2.437433 4.327972 33 H 1.090616 2.080351 3.524467 3.901671 4.548526 34 H 2.070470 1.092037 2.197328 3.004364 2.564482 6 7 8 9 10 6 H 0.000000 7 H 1.771018 0.000000 8 H 1.765744 1.769792 0.000000 9 Si 3.834403 2.995571 3.071628 0.000000 10 C 4.483218 3.740755 3.033417 1.894277 0.000000 11 H 5.525072 4.605811 4.062743 2.507545 1.096493 12 H 4.664792 4.324742 3.257000 2.492231 1.096493 13 H 4.173143 3.358804 2.515557 2.530298 1.095718 14 C 5.367986 4.761076 4.816114 1.893008 3.067320 15 H 6.235016 5.419931 5.490599 2.482173 3.238496 16 H 5.590810 5.019369 5.360230 2.527690 4.043434 17 H 5.587796 5.288275 5.024748 2.508057 3.280932 18 C 4.414991 2.934194 3.845606 1.897506 3.108963 19 C 4.901292 3.526400 4.797678 2.878868 4.425264 20 C 5.845587 4.339196 5.802509 4.193705 5.550583 21 C 6.323329 4.633388 6.022308 4.727937 5.682397 22 C 5.962839 4.201620 5.304782 4.212145 4.741252 23 C 5.038039 3.354623 4.182650 2.904315 3.358316 24 H 5.129798 3.548824 3.939072 3.033535 2.824789 25 H 6.651140 4.886553 5.856938 5.060081 5.268628 26 H 7.219323 5.537997 6.984278 5.815003 6.725851 27 H 6.463257 5.096576 6.645464 5.033174 6.527706 28 H 4.887806 3.837344 5.042979 2.990855 4.783053 29 C 4.854639 5.368494 5.193346 3.950551 5.140709 30 H 5.319684 6.052657 5.923513 4.975973 6.187930 31 H 5.769539 6.124117 5.867561 4.212827 5.255622 32 H 4.596014 4.845605 5.017935 3.478309 4.986959 33 H 4.595524 5.541426 4.688147 4.520791 4.977977 34 H 2.689381 3.639904 2.449050 3.478393 3.628989 11 12 13 14 15 11 H 0.000000 12 H 1.768078 0.000000 13 H 1.769584 1.768064 0.000000 14 C 3.235157 3.292416 4.043335 0.000000 15 H 3.024578 3.577142 4.242682 1.096827 0.000000 16 H 4.256276 4.309914 4.938876 1.095457 1.767092 17 H 3.520848 3.131060 4.313142 1.094915 1.771835 18 C 3.351840 4.055555 3.335642 3.071906 3.257369 19 C 4.668104 5.284720 4.706841 3.541463 3.785126 20 C 5.675832 6.497020 5.694146 4.841628 4.921901 21 C 5.676166 6.728644 5.638846 5.608316 5.530108 22 C 4.663390 5.828431 4.566209 5.335337 5.191936 23 C 3.370582 4.439367 3.258568 4.188208 4.128725 24 H 2.742666 3.910454 2.530584 4.429579 4.312871 25 H 5.086763 6.361273 4.948676 6.233155 6.004489 26 H 6.673469 7.784885 6.632855 6.645706 6.519794 27 H 6.673757 7.427079 6.717331 5.468318 5.584953 28 H 5.121580 5.480734 5.205562 3.265135 3.705081 29 C 5.845372 4.832694 5.852508 3.415095 4.449578 30 H 6.928184 5.849407 6.843427 4.470405 5.492479 31 H 5.797589 4.874367 6.109584 3.211522 4.103229 32 H 5.655940 4.916265 5.677440 2.989372 4.038523 33 H 5.824798 4.303881 5.502967 4.513862 5.473712 34 H 4.681504 3.164265 3.750864 4.436946 5.337758 16 17 18 19 20 16 H 0.000000 17 H 1.770947 0.000000 18 C 3.296723 4.036420 0.000000 19 C 3.308429 4.570650 1.408434 0.000000 20 C 4.557786 5.902429 2.447411 1.395085 0.000000 21 C 5.543697 6.670485 2.830607 2.417086 1.396648 22 C 5.545831 6.331244 2.446303 2.782724 2.413178 23 C 4.569935 5.109478 1.406407 2.403330 2.784485 24 H 5.031913 5.208147 2.162775 3.396505 3.871866 25 H 6.532463 7.192758 3.426128 3.870036 3.400464 26 H 6.528255 7.719019 3.917696 3.403383 2.158285 27 H 4.988472 6.510973 3.427830 2.155194 1.087317 28 H 2.739118 4.216131 2.166749 1.088999 2.141356 29 C 3.198865 2.934359 5.386654 5.497295 6.822907 30 H 4.128421 3.996118 6.312503 6.288255 7.553385 31 H 3.038437 2.508585 5.714314 5.871015 7.204472 32 H 2.529156 2.868914 4.626999 4.548414 5.830762 33 H 4.779738 3.792946 6.264281 6.772582 8.139156 34 H 4.929501 4.128408 5.041102 5.809438 7.083936 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418305 1.396900 0.000000 24 H 3.394958 2.143593 1.087550 0.000000 25 H 2.156178 1.087328 2.155939 2.461911 0.000000 26 H 1.087089 2.157480 3.404923 4.291243 2.487066 27 H 2.157404 3.400161 3.871788 4.959183 4.301322 28 H 3.394475 3.871522 3.398118 4.309597 4.958849 29 C 7.880577 7.820289 6.689369 6.967909 8.797993 30 H 8.680394 8.714704 7.637841 7.961401 9.712486 31 H 8.244820 8.151261 6.995134 7.231413 9.115304 32 H 6.954680 7.019870 5.991058 6.411101 8.038873 33 H 8.972838 8.615446 7.334129 7.311697 9.457353 34 H 7.658139 7.109939 5.838972 5.679529 7.826871 26 27 28 29 30 26 H 0.000000 27 H 2.487587 0.000000 28 H 4.289914 2.459423 0.000000 29 C 8.892134 7.168034 4.744350 0.000000 30 H 9.656268 7.788874 5.448866 1.098795 0.000000 31 H 9.262883 7.561993 5.134592 1.098192 1.759779 32 H 7.936006 6.114996 3.720861 1.093377 1.771270 33 H 10.031074 8.673385 6.266162 2.199402 2.519308 34 H 8.699012 7.785218 5.625882 3.496127 4.101781 31 32 33 34 31 H 0.000000 32 H 1.770404 0.000000 33 H 2.601712 3.108282 0.000000 34 H 4.144096 3.812017 2.323633 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0730505 0.3442081 0.3296296 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7136148445 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000531 -0.000520 0.000117 Rot= 1.000000 0.000017 0.000015 -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) = -796.937290944 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 0.005400374 -0.000168593 -0.005246534 2 6 -0.009544852 0.001644885 0.008710069 3 6 0.008674481 -0.007123700 -0.005564282 4 1 -0.004543327 0.005663879 0.002094677 5 6 0.000006250 -0.000007694 -0.000003472 6 1 -0.000001084 -0.000000045 0.000001079 7 1 -0.000003086 -0.000006024 -0.000000834 8 1 -0.000004996 -0.000000305 0.000002537 9 14 0.000013160 -0.000001471 -0.000005500 10 6 -0.000037520 0.000000491 -0.000004657 11 1 0.000013261 0.000001154 0.000001363 12 1 0.000008876 0.000005276 -0.000001970 13 1 0.000010581 -0.000005263 0.000003615 14 6 0.000001822 0.000011799 0.000029689 15 1 -0.000000787 -0.000002015 -0.000009079 16 1 -0.000007825 0.000007033 -0.000006940 17 1 -0.000001454 0.000001023 -0.000003258 18 6 0.000000001 0.000004952 -0.000003914 19 6 -0.000003670 0.000002875 0.000008386 20 6 0.000002471 0.000003435 0.000006447 21 6 0.000004899 -0.000002357 -0.000005919 22 6 0.000004050 0.000002911 -0.000001936 23 6 0.000001457 -0.000009004 -0.000009441 24 1 -0.000005942 -0.000000550 0.000007383 25 1 -0.000000022 0.000003246 0.000001277 26 1 -0.000001210 -0.000002319 0.000001348 27 1 -0.000000688 -0.000000584 -0.000002890 28 1 0.000005993 -0.000000963 -0.000000396 29 6 -0.000001591 -0.000005275 -0.000013773 30 1 0.000003591 -0.000002987 0.000003687 31 1 0.000007153 -0.000006063 0.000003843 32 1 0.000008107 -0.000002572 0.000005973 33 1 0.000001119 -0.000006185 0.000005505 34 1 -0.000009589 0.000001016 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.009544852 RMS 0.002078042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005810638 RMS 0.000698779 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= -1.32D-06 DEPred=-1.40D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.3487D-01 8.6145D-02 Trust test= 9.44D-01 RLast= 2.87D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00068 0.00083 0.00143 0.00196 0.00289 Eigenvalues --- 0.00386 0.01209 0.01329 0.01838 0.02016 Eigenvalues --- 0.02051 0.02143 0.02181 0.02298 0.02407 Eigenvalues --- 0.02415 0.02515 0.02622 0.02841 0.03061 Eigenvalues --- 0.03319 0.03736 0.03893 0.04313 0.04629 Eigenvalues --- 0.04810 0.05181 0.05351 0.05453 0.05561 Eigenvalues --- 0.06712 0.06862 0.08134 0.08614 0.11110 Eigenvalues --- 0.11966 0.12462 0.12877 0.13079 0.13274 Eigenvalues --- 0.13608 0.13756 0.14245 0.14371 0.14504 Eigenvalues --- 0.14972 0.14998 0.15505 0.15884 0.15982 Eigenvalues --- 0.16032 0.16085 0.16329 0.16768 0.17045 Eigenvalues --- 0.17071 0.18668 0.19671 0.19891 0.20069 Eigenvalues --- 0.20528 0.21769 0.21979 0.23359 0.27547 Eigenvalues --- 0.30066 0.32510 0.33352 0.33475 0.33824 Eigenvalues --- 0.33923 0.33956 0.34059 0.34121 0.34174 Eigenvalues --- 0.34274 0.34298 0.34422 0.34575 0.34682 Eigenvalues --- 0.34741 0.34995 0.35098 0.35132 0.35156 Eigenvalues --- 0.35171 0.35233 0.35314 0.38801 0.41532 Eigenvalues --- 0.41740 0.45532 0.45797 0.46741 0.60238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.73885232D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95349 0.04651 Iteration 1 RMS(Cart)= 0.00147403 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 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 2.53527 -0.00003 0.00000 -0.00003 -0.00003 2.53524 R2 2.84147 -0.00001 0.00000 -0.00001 -0.00002 2.84145 R3 2.06097 0.00000 -0.00001 0.00000 -0.00001 2.06096 R4 2.86150 0.00000 -0.00001 0.00002 0.00001 2.86151 R5 2.06365 0.00000 0.00000 -0.00002 -0.00001 2.06364 R6 2.08038 0.00001 0.00001 0.00001 0.00002 2.08040 R7 2.93327 0.00001 -0.00001 0.00005 0.00005 2.93332 R8 3.64054 0.00001 0.00002 0.00002 0.00004 3.64058 R9 2.07361 0.00000 0.00000 -0.00001 -0.00001 2.07360 R10 2.06903 0.00000 0.00000 0.00000 -0.00001 2.06902 R11 2.07299 0.00000 0.00000 0.00000 0.00000 2.07299 R12 3.57966 0.00000 -0.00001 0.00007 0.00006 3.57972 R13 3.57727 0.00002 0.00001 0.00008 0.00008 3.57735 R14 3.58577 0.00000 0.00001 0.00001 0.00002 3.58579 R15 2.07207 -0.00001 0.00000 -0.00002 -0.00002 2.07205 R16 2.07207 -0.00001 0.00000 -0.00003 -0.00002 2.07205 R17 2.07061 0.00001 0.00000 0.00004 0.00004 2.07064 R18 2.07270 -0.00001 0.00000 -0.00003 -0.00003 2.07268 R19 2.07011 0.00000 0.00000 0.00001 0.00001 2.07013 R20 2.06909 0.00000 0.00001 0.00000 0.00001 2.06910 R21 2.66155 0.00000 0.00001 -0.00001 0.00000 2.66155 R22 2.65772 0.00000 0.00000 0.00002 0.00002 2.65774 R23 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R24 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R25 2.63928 0.00000 0.00000 -0.00002 -0.00002 2.63927 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63650 0.00000 -0.00001 0.00001 0.00000 2.63650 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63976 0.00000 0.00001 0.00000 0.00000 2.63976 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05517 0.00001 0.00000 0.00001 0.00001 2.05518 R32 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 R33 2.07528 -0.00001 0.00000 -0.00002 -0.00003 2.07526 R34 2.06618 0.00001 0.00001 0.00001 0.00002 2.06620 A1 2.22558 -0.00003 -0.00006 -0.00017 -0.00023 2.22536 A2 2.04586 0.00001 0.00002 0.00004 0.00006 2.04592 A3 2.00743 0.00002 0.00003 0.00013 0.00015 2.00758 A4 2.25865 0.00007 -0.00004 -0.00020 -0.00024 2.25841 A5 2.02834 0.00031 0.00004 0.00002 0.00005 2.02839 A6 1.98888 -0.00007 0.00000 0.00015 0.00015 1.98904 A7 1.91469 0.00006 0.00002 -0.00007 -0.00005 1.91464 A8 1.90797 0.00074 -0.00001 -0.00009 -0.00011 1.90786 A9 1.98753 -0.00059 0.00000 0.00006 0.00006 1.98759 A10 1.82099 0.00201 0.00002 0.00003 0.00005 1.82103 A11 1.92171 -0.00185 0.00000 0.00003 0.00004 1.92174 A12 1.90348 -0.00013 -0.00002 0.00004 0.00002 1.90350 A13 1.93275 0.00000 0.00000 -0.00002 -0.00002 1.93273 A14 1.94847 0.00001 0.00002 0.00004 0.00006 1.94853 A15 1.94822 -0.00001 -0.00001 -0.00004 -0.00005 1.94817 A16 1.88108 0.00000 -0.00001 0.00002 0.00001 1.88108 A17 1.87034 0.00000 0.00000 0.00001 0.00001 1.87035 A18 1.87959 0.00000 0.00000 -0.00001 -0.00001 1.87958 A19 1.89923 -0.00001 -0.00003 -0.00007 -0.00010 1.89913 A20 1.98055 0.00002 0.00000 0.00018 0.00018 1.98073 A21 1.88378 0.00000 0.00002 0.00005 0.00006 1.88384 A22 1.88796 0.00000 0.00004 -0.00017 -0.00013 1.88784 A23 1.92255 0.00000 -0.00005 0.00003 -0.00002 1.92253 A24 1.88973 -0.00001 0.00002 -0.00003 0.00000 1.88973 A25 1.93951 0.00000 0.00002 -0.00007 -0.00005 1.93946 A26 1.91982 -0.00001 0.00003 -0.00003 0.00000 1.91982 A27 1.97001 -0.00001 -0.00003 -0.00003 -0.00006 1.96994 A28 1.87555 0.00001 -0.00001 0.00013 0.00013 1.87567 A29 1.87883 0.00000 -0.00001 -0.00002 -0.00002 1.87881 A30 1.87649 0.00001 -0.00001 0.00003 0.00002 1.87651 A31 1.90820 0.00000 0.00002 -0.00004 -0.00002 1.90818 A32 1.96835 0.00002 0.00003 0.00016 0.00019 1.96853 A33 1.94313 0.00000 -0.00001 -0.00010 -0.00012 1.94301 A34 1.87490 0.00000 -0.00001 0.00005 0.00004 1.87493 A35 1.88290 0.00000 -0.00001 0.00000 -0.00001 1.88289 A36 1.88325 -0.00001 -0.00001 -0.00007 -0.00008 1.88317 A37 2.10114 0.00001 0.00003 0.00004 0.00006 2.10120 A38 2.13554 -0.00001 -0.00003 -0.00002 -0.00005 2.13549 A39 2.04651 0.00000 0.00000 -0.00001 -0.00001 2.04650 A40 2.12254 0.00000 0.00000 0.00002 0.00002 2.12256 A41 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A42 2.06948 -0.00001 0.00000 -0.00002 -0.00002 2.06946 A43 2.09350 0.00000 0.00000 -0.00001 -0.00001 2.09349 A44 2.09418 0.00000 0.00001 -0.00003 -0.00002 2.09416 A45 2.09550 0.00000 -0.00001 0.00004 0.00003 2.09553 A46 2.08781 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.09726 0.00000 0.00000 0.00002 0.00002 2.09728 A48 2.09812 0.00000 0.00000 -0.00002 -0.00002 2.09810 A49 2.09482 0.00000 0.00000 0.00002 0.00002 2.09484 A50 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09563 A51 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12119 0.00000 0.00000 -0.00001 -0.00001 2.12118 A53 2.08961 0.00000 0.00000 0.00003 0.00003 2.08964 A54 2.07238 0.00000 0.00000 -0.00002 -0.00002 2.07236 A55 1.92592 0.00000 0.00001 0.00003 0.00004 1.92595 A56 1.95044 0.00000 0.00001 0.00000 0.00001 1.95045 A57 1.96269 -0.00001 -0.00001 -0.00013 -0.00014 1.96255 A58 1.85792 0.00001 0.00001 0.00007 0.00007 1.85799 A59 1.88149 0.00000 -0.00001 0.00003 0.00002 1.88150 A60 1.88090 0.00000 0.00000 0.00001 0.00001 1.88091 D1 0.18315 -0.00146 0.00013 0.00022 0.00036 0.18351 D2 -3.09734 0.00148 0.00006 -0.00003 0.00003 -3.09731 D3 -3.06369 -0.00147 0.00004 0.00018 0.00021 -3.06348 D4 -0.06100 0.00148 -0.00003 -0.00008 -0.00011 -0.06111 D5 2.09718 -0.00001 -0.00016 0.00003 -0.00013 2.09705 D6 -2.12234 0.00000 -0.00014 0.00013 -0.00001 -2.12235 D7 -0.00423 0.00000 -0.00014 0.00006 -0.00009 -0.00432 D8 -0.94113 0.00000 -0.00006 0.00008 0.00001 -0.94112 D9 1.12254 0.00001 -0.00005 0.00018 0.00013 1.12267 D10 -3.04254 0.00000 -0.00005 0.00011 0.00006 -3.04248 D11 -0.87267 0.00581 0.00000 0.00000 0.00000 -0.87266 D12 -2.85959 0.00297 -0.00002 0.00006 0.00003 -2.85956 D13 1.28990 0.00300 0.00002 0.00004 0.00005 1.28996 D14 2.40527 0.00290 0.00006 0.00027 0.00033 2.40560 D15 0.41834 0.00005 0.00004 0.00032 0.00036 0.41870 D16 -1.71535 0.00009 0.00008 0.00030 0.00038 -1.71497 D17 1.02257 0.00060 0.00000 0.00010 0.00010 1.02267 D18 3.11863 0.00061 0.00000 0.00014 0.00013 3.11876 D19 -1.05977 0.00061 0.00000 0.00013 0.00013 -1.05964 D20 -1.02436 -0.00088 -0.00002 0.00021 0.00019 -1.02417 D21 1.07171 -0.00088 -0.00003 0.00025 0.00022 1.07193 D22 -3.10669 -0.00088 -0.00002 0.00024 0.00022 -3.10647 D23 -3.07729 0.00027 -0.00003 0.00014 0.00011 -3.07718 D24 -0.98123 0.00027 -0.00003 0.00017 0.00014 -0.98108 D25 1.12356 0.00027 -0.00002 0.00016 0.00014 1.12370 D26 1.09288 0.00074 0.00007 -0.00027 -0.00020 1.09268 D27 -1.00989 0.00075 0.00004 -0.00013 -0.00008 -1.00997 D28 -3.10413 0.00074 0.00001 -0.00024 -0.00023 -3.10437 D29 -3.03153 -0.00104 0.00009 -0.00029 -0.00020 -3.03173 D30 1.14889 -0.00104 0.00007 -0.00015 -0.00009 1.14880 D31 -0.94536 -0.00104 0.00003 -0.00027 -0.00024 -0.94559 D32 -1.04328 0.00029 0.00010 -0.00021 -0.00011 -1.04339 D33 3.13714 0.00029 0.00008 -0.00007 0.00000 3.13714 D34 1.04289 0.00029 0.00004 -0.00019 -0.00015 1.04274 D35 -3.11954 -0.00001 0.00033 -0.00180 -0.00147 -3.12101 D36 -1.04475 0.00000 0.00035 -0.00170 -0.00135 -1.04609 D37 1.05094 -0.00001 0.00034 -0.00170 -0.00136 1.04958 D38 -0.96058 0.00000 0.00033 -0.00172 -0.00139 -0.96198 D39 1.11421 0.00001 0.00035 -0.00162 -0.00127 1.11294 D40 -3.07329 0.00001 0.00034 -0.00162 -0.00128 -3.07457 D41 1.10179 -0.00001 0.00035 -0.00183 -0.00148 1.10030 D42 -3.10661 0.00000 0.00037 -0.00173 -0.00136 -3.10797 D43 -1.01092 0.00000 0.00036 -0.00173 -0.00137 -1.01229 D44 3.13619 -0.00001 0.00013 -0.00049 -0.00036 3.13584 D45 -1.06241 0.00000 0.00015 -0.00035 -0.00020 -1.06261 D46 1.05748 0.00000 0.00015 -0.00040 -0.00026 1.05722 D47 1.02707 0.00000 0.00015 -0.00041 -0.00026 1.02681 D48 3.11166 0.00000 0.00016 -0.00027 -0.00010 3.11155 D49 -1.05165 0.00000 0.00016 -0.00032 -0.00016 -1.05180 D50 -1.05613 0.00000 0.00017 -0.00034 -0.00017 -1.05630 D51 1.02845 0.00001 0.00018 -0.00019 -0.00001 1.02844 D52 -3.13485 0.00000 0.00018 -0.00025 -0.00007 -3.13491 D53 1.16910 0.00001 -0.00019 0.00237 0.00218 1.17129 D54 -1.97179 0.00001 -0.00020 0.00249 0.00229 -1.96951 D55 -3.04273 0.00000 -0.00024 0.00234 0.00209 -3.04064 D56 0.09956 0.00000 -0.00026 0.00245 0.00220 0.10175 D57 -0.98145 -0.00001 -0.00021 0.00214 0.00193 -0.97953 D58 2.16084 -0.00001 -0.00022 0.00225 0.00203 2.16287 D59 -3.14047 0.00000 -0.00001 0.00014 0.00012 -3.14034 D60 0.00263 0.00000 -0.00002 0.00007 0.00005 0.00268 D61 0.00046 0.00000 0.00000 0.00003 0.00003 0.00049 D62 -3.13963 0.00000 -0.00001 -0.00004 -0.00005 -3.13968 D63 -3.14147 0.00000 0.00001 -0.00014 -0.00013 3.14159 D64 -0.00177 0.00000 0.00000 -0.00030 -0.00029 -0.00206 D65 0.00080 0.00000 0.00000 -0.00003 -0.00003 0.00078 D66 3.14050 0.00000 -0.00001 -0.00019 -0.00019 3.14031 D67 -0.00126 0.00000 0.00001 -0.00001 0.00001 -0.00125 D68 -3.14127 0.00000 -0.00001 0.00002 0.00001 -3.14126 D69 3.13885 0.00000 0.00002 0.00006 0.00008 3.13893 D70 -0.00117 0.00000 0.00000 0.00009 0.00009 -0.00108 D71 0.00078 0.00000 -0.00002 -0.00002 -0.00004 0.00075 D72 -3.14025 0.00000 -0.00001 0.00005 0.00005 -3.14020 D73 3.14080 0.00000 0.00000 -0.00005 -0.00004 3.14076 D74 -0.00023 0.00000 0.00002 0.00002 0.00004 -0.00019 D75 0.00045 0.00000 0.00002 0.00002 0.00004 0.00049 D76 -3.14063 0.00000 0.00003 0.00008 0.00011 -3.14051 D77 3.14149 0.00000 0.00000 -0.00005 -0.00005 3.14144 D78 0.00040 0.00000 0.00002 0.00001 0.00003 0.00044 D79 -0.00127 0.00000 -0.00001 0.00000 0.00000 -0.00127 D80 -3.14099 0.00000 0.00000 0.00016 0.00016 -3.14082 D81 3.13981 0.00000 -0.00002 -0.00006 -0.00008 3.13973 D82 0.00010 0.00000 -0.00001 0.00010 0.00008 0.00018 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005354 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-9.957702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107233 0.473260 -0.048605 2 6 0 0.870226 -0.276232 0.761319 3 6 0 1.889238 0.156984 1.794222 4 1 0 2.585885 0.882514 1.346711 5 6 0 2.784705 -1.053612 2.171134 6 1 0 3.293847 -1.451341 1.284195 7 1 0 3.552274 -0.776367 2.901019 8 1 0 2.196156 -1.873304 2.601346 9 14 0 1.111655 0.887941 3.398127 10 6 0 0.074586 -0.454659 4.240929 11 1 0 -0.403936 -0.071782 5.150157 12 1 0 -0.721795 -0.791735 3.566818 13 1 0 0.663981 -1.334842 4.521163 14 6 0 -0.004345 2.383922 3.081532 15 1 0 -0.413406 2.739961 4.034896 16 1 0 0.529872 3.221794 2.620420 17 1 0 -0.845668 2.122591 2.431356 18 6 0 2.527376 1.432453 4.538217 19 6 0 3.360706 2.508379 4.175407 20 6 0 4.409648 2.929051 4.993349 21 6 0 4.652230 2.279315 6.205618 22 6 0 3.841507 1.210776 6.589638 23 6 0 2.794442 0.795619 5.763423 24 1 0 2.175134 -0.039073 6.083620 25 1 0 4.023204 0.700352 7.532365 26 1 0 5.467821 2.605014 6.846314 27 1 0 5.036518 3.763117 4.687369 28 1 0 3.190130 3.032588 3.236245 29 6 0 0.216101 1.951850 -0.299255 30 1 0 0.406082 2.145937 -1.363950 31 1 0 -0.715399 2.476776 -0.048746 32 1 0 1.024178 2.414099 0.274188 33 1 0 -0.621079 -0.047814 -0.671084 34 1 0 0.655479 -1.346886 0.772004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341594 0.000000 3 C 2.582940 1.514248 0.000000 4 H 2.873693 2.151478 1.100898 0.000000 5 C 3.798346 2.501425 1.552246 2.113714 0.000000 6 H 3.954106 2.743760 2.195396 2.439671 1.097303 7 H 4.704270 3.467251 2.204957 2.470155 1.094879 8 H 4.110012 2.773882 2.206291 3.052954 1.096981 9 Si 3.613970 2.892462 1.926511 2.526201 2.841520 10 C 4.388872 3.573872 3.107000 4.058467 3.462302 11 H 5.252189 4.574624 4.071030 4.931117 4.472807 12 H 3.919029 3.266665 3.295400 4.321196 3.783128 13 H 4.945905 3.911473 3.341109 4.322907 3.177923 14 C 3.668901 3.636575 3.194068 3.460220 4.519321 15 H 4.699359 4.632648 4.122445 4.435335 5.300256 16 H 3.854446 3.975963 3.453047 3.364782 4.854403 17 H 3.127062 3.389346 3.427719 3.806548 4.830693 18 C 5.274095 4.464382 3.092499 3.239069 3.442357 19 C 5.706932 5.060883 3.655724 3.353403 4.127550 20 C 7.068449 6.380549 4.926584 4.562060 5.144603 21 C 7.939404 7.104559 5.621284 5.461668 5.556358 22 C 7.652124 6.708874 5.283734 5.401169 5.076166 23 C 6.411292 5.465575 4.120899 4.422487 4.040332 24 H 6.491755 5.485063 4.303384 4.843176 4.087593 25 H 8.535661 7.532731 6.146166 6.353061 5.775211 26 H 8.990005 8.152706 6.657533 6.443461 6.514750 27 H 7.586202 7.006297 5.592841 5.046134 5.882430 28 H 5.181182 4.738723 3.469993 2.925452 4.242153 29 C 1.503631 2.552851 3.225457 3.077103 4.661904 30 H 2.148788 3.255626 4.016184 3.700739 5.328394 31 H 2.165825 3.278638 3.944882 3.922685 5.444469 32 H 2.170677 2.738408 2.855416 2.436184 4.326995 33 H 1.090613 2.080372 3.524396 3.901490 4.548538 34 H 2.070484 1.092031 2.197434 3.004494 2.564601 6 7 8 9 10 6 H 0.000000 7 H 1.771015 0.000000 8 H 1.765748 1.769783 0.000000 9 Si 3.834437 2.995607 3.071722 0.000000 10 C 4.483223 3.740744 3.033454 1.894308 0.000000 11 H 5.524712 4.605069 4.062314 2.507528 1.096483 12 H 4.665922 4.325643 3.258276 2.492250 1.096480 13 H 4.172257 3.358422 2.514597 2.530294 1.095737 14 C 5.368215 4.761255 4.816300 1.893052 3.067242 15 H 6.235150 5.420042 5.490636 2.482189 3.238238 16 H 5.591354 5.019855 5.360679 2.527878 4.043469 17 H 5.587893 5.288330 5.024815 2.508011 3.280799 18 C 4.415020 2.934232 3.845673 1.897516 3.108979 19 C 4.903362 3.528501 4.799270 2.878926 4.425209 20 C 5.847278 4.340859 5.803778 4.193760 5.550531 21 C 6.323243 4.633300 6.022236 4.727960 5.682380 22 C 5.961084 4.199798 5.303320 4.212132 4.741287 23 C 5.036041 3.352432 4.180888 2.904294 3.358392 24 H 5.126452 3.545288 3.935871 3.033516 2.824982 25 H 6.648411 4.883835 5.854636 5.060063 5.268698 26 H 7.219235 5.537907 6.984188 5.815025 6.725817 27 H 6.465993 5.099112 6.647435 5.033223 6.527612 28 H 4.891511 3.840790 5.045677 2.990949 4.782980 29 C 4.854023 5.367958 5.192870 3.950259 5.140485 30 H 5.319048 6.052136 5.923025 4.975717 6.187702 31 H 5.768959 6.123487 5.867140 4.212298 5.255350 32 H 4.594904 4.844646 5.017073 3.477902 4.986636 33 H 4.595612 5.541442 4.688072 4.520672 4.977685 34 H 2.689654 3.640003 2.448937 3.478372 3.628628 11 12 13 14 15 11 H 0.000000 12 H 1.768143 0.000000 13 H 1.769577 1.768082 0.000000 14 C 3.235640 3.291661 4.043316 0.000000 15 H 3.024863 3.575902 4.242787 1.096813 0.000000 16 H 4.256667 4.309380 4.939002 1.095464 1.767111 17 H 3.521687 3.130162 4.312793 1.094919 1.771817 18 C 3.351087 4.055581 3.336233 3.071944 3.257470 19 C 4.666893 5.284690 4.707677 3.540567 3.783820 20 C 5.674520 6.496995 5.695065 4.841027 4.921000 21 C 5.675074 6.728652 5.639650 5.608436 5.530362 22 C 4.662708 5.828483 4.566775 5.336071 5.193207 23 C 3.370178 4.439446 3.258978 4.189087 4.130201 24 H 2.742995 3.910625 2.530588 4.430978 4.315187 25 H 5.086321 6.361360 4.949114 6.234218 6.006314 26 H 6.672309 7.784879 6.633677 6.645831 6.520055 27 H 6.672268 7.427010 6.718326 5.467284 5.583390 28 H 5.120301 5.480683 5.206428 3.263338 3.702559 29 C 5.845992 4.832539 5.851442 3.415406 4.449973 30 H 6.928781 5.849316 6.842287 4.470726 5.492901 31 H 5.798340 4.873962 6.108616 3.211364 4.103242 32 H 5.656341 4.916016 5.676364 2.989975 4.039277 33 H 5.825339 4.303880 5.501568 4.513959 5.473670 34 H 4.681504 3.164816 3.749188 4.437140 5.337724 16 17 18 19 20 16 H 0.000000 17 H 1.770905 0.000000 18 C 3.296925 4.036407 0.000000 19 C 3.307653 4.569916 1.408434 0.000000 20 C 4.557318 5.901909 2.447427 1.395089 0.000000 21 C 5.543983 6.670570 2.830619 2.417077 1.396639 22 C 5.546694 6.331850 2.446304 2.782706 2.413170 23 C 4.570894 5.110179 1.406417 2.403330 2.784499 24 H 5.033279 5.209325 2.162806 3.396523 3.871886 25 H 6.533624 7.193676 3.426134 3.870017 3.400448 26 H 6.528548 7.719115 3.917707 3.403383 2.158289 27 H 4.987501 6.510072 3.427833 2.155185 1.087317 28 H 2.737154 4.214690 2.166751 1.088998 2.141345 29 C 3.199329 2.934747 5.386363 5.497351 6.822932 30 H 4.128922 3.996469 6.312252 6.288533 7.553612 31 H 3.038124 2.508649 5.713706 5.870188 7.203706 32 H 2.530121 2.869612 4.626574 4.548381 5.830700 33 H 4.780065 3.792918 6.264246 6.773272 8.139762 34 H 4.930036 4.128457 5.041140 5.810721 7.084996 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.418319 1.396901 0.000000 24 H 3.394968 2.143590 1.087556 0.000000 25 H 2.156167 1.087328 2.155943 2.461904 0.000000 26 H 1.087088 2.157470 3.404926 4.291233 2.487031 27 H 2.157413 3.400165 3.871802 4.959203 4.301319 28 H 3.394456 3.871503 3.398121 4.309625 4.958829 29 C 7.880345 7.819821 6.688854 6.967258 8.797417 30 H 8.680203 8.714140 7.637216 7.960535 9.711731 31 H 8.244241 8.150846 6.994754 7.231224 9.115004 32 H 6.954337 7.019276 5.990410 6.410325 8.038173 33 H 8.972867 8.614917 7.333487 7.310603 9.456516 34 H 7.658167 7.108957 5.837786 5.677411 7.825295 26 27 28 29 30 26 H 0.000000 27 H 2.487623 0.000000 28 H 4.289906 2.459387 0.000000 29 C 8.891925 7.168230 4.744744 0.000000 30 H 9.656106 7.789395 5.449667 1.098789 0.000000 31 H 9.262317 7.561086 5.133542 1.098178 1.759811 32 H 7.935695 6.115136 3.721245 1.093388 1.771284 33 H 10.031125 8.674366 6.267488 2.199496 2.519457 34 H 8.699046 7.786894 5.628209 3.496042 4.101745 31 32 33 34 31 H 0.000000 32 H 1.770408 0.000000 33 H 2.601875 3.108283 0.000000 34 H 4.144071 3.811663 2.323724 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0730184 0.3442316 0.3296175 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7134966590 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000006 -0.000070 -0.000017 Rot= 1.000000 0.000003 -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) = -796.937291050 A.U. after 7 cycles NFock= 7 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 0.005406104 -0.000173031 -0.005264844 2 6 -0.009564028 0.001669858 0.008736650 3 6 0.008690993 -0.007151057 -0.005575410 4 1 -0.004541188 0.005657092 0.002102131 5 6 0.000002622 0.000004204 0.000002928 6 1 -0.000000821 -0.000000898 -0.000000220 7 1 -0.000000952 -0.000003440 -0.000000349 8 1 -0.000002452 -0.000001825 0.000001369 9 14 0.000002735 -0.000001183 -0.000001292 10 6 -0.000005132 0.000001206 -0.000002525 11 1 0.000002722 0.000001241 0.000001663 12 1 0.000001876 0.000002601 -0.000001243 13 1 0.000000611 0.000001637 0.000002072 14 6 0.000011082 0.000000433 0.000006575 15 1 -0.000001620 0.000000937 -0.000001491 16 1 -0.000004994 0.000001380 -0.000002213 17 1 -0.000002612 -0.000000449 -0.000001812 18 6 0.000000280 0.000001545 -0.000000149 19 6 0.000000377 -0.000003726 0.000000960 20 6 -0.000000557 0.000001810 0.000000086 21 6 0.000001550 -0.000003072 0.000000243 22 6 0.000001955 0.000002563 -0.000001133 23 6 -0.000001035 0.000000182 -0.000003761 24 1 -0.000001357 -0.000001017 0.000001147 25 1 0.000000404 0.000000705 0.000000188 26 1 0.000000800 -0.000001634 0.000000285 27 1 0.000000691 -0.000000797 -0.000001393 28 1 0.000002495 0.000000624 0.000002085 29 6 -0.000001524 -0.000006464 -0.000002901 30 1 0.000000758 -0.000001032 0.000001211 31 1 0.000000762 0.000001369 0.000000156 32 1 -0.000000567 0.000003556 -0.000001534 33 1 0.000001109 -0.000001139 0.000000200 34 1 -0.000001087 -0.000002180 0.000002323 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564028 RMS 0.002082521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005812753 RMS 0.000699002 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= -1.06D-07 DEPred=-9.96D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.79D-03 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00062 0.00076 0.00148 0.00196 0.00289 Eigenvalues --- 0.00382 0.01212 0.01326 0.01837 0.02015 Eigenvalues --- 0.02052 0.02142 0.02181 0.02301 0.02403 Eigenvalues --- 0.02412 0.02515 0.02562 0.02843 0.03019 Eigenvalues --- 0.03341 0.03597 0.03906 0.04323 0.04619 Eigenvalues --- 0.04789 0.05188 0.05353 0.05446 0.05559 Eigenvalues --- 0.06765 0.06880 0.08163 0.08801 0.11004 Eigenvalues --- 0.12049 0.12766 0.12909 0.13090 0.13280 Eigenvalues --- 0.13695 0.13856 0.14226 0.14295 0.14482 Eigenvalues --- 0.14970 0.15072 0.15548 0.15873 0.15998 Eigenvalues --- 0.16033 0.16128 0.16411 0.16767 0.16990 Eigenvalues --- 0.17112 0.18731 0.19598 0.19896 0.20091 Eigenvalues --- 0.20860 0.21781 0.21978 0.23349 0.27506 Eigenvalues --- 0.30091 0.32542 0.33287 0.33615 0.33817 Eigenvalues --- 0.33924 0.33959 0.34060 0.34111 0.34197 Eigenvalues --- 0.34273 0.34279 0.34444 0.34567 0.34683 Eigenvalues --- 0.34738 0.34989 0.35099 0.35132 0.35157 Eigenvalues --- 0.35166 0.35197 0.35309 0.38904 0.41527 Eigenvalues --- 0.41746 0.45538 0.45806 0.46730 0.61002 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.72043471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12813 -0.12515 -0.00298 Iteration 1 RMS(Cart)= 0.00101009 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53524 0.00001 0.00000 0.00001 0.00000 2.53525 R2 2.84145 0.00000 0.00000 -0.00001 -0.00001 2.84144 R3 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R4 2.86151 0.00000 0.00000 0.00001 0.00001 2.86153 R5 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R6 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 R7 2.93332 0.00000 0.00001 0.00000 0.00001 2.93333 R8 3.64058 0.00000 0.00000 -0.00001 0.00000 3.64058 R9 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 R10 2.06902 0.00000 0.00000 -0.00001 -0.00001 2.06901 R11 2.07299 0.00000 0.00000 0.00001 0.00001 2.07300 R12 3.57972 0.00000 0.00001 -0.00001 0.00000 3.57972 R13 3.57735 0.00000 0.00001 -0.00001 0.00000 3.57735 R14 3.58579 0.00000 0.00000 0.00000 0.00000 3.58579 R15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R16 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07203 R17 2.07064 0.00000 0.00000 0.00001 0.00001 2.07065 R18 2.07268 0.00000 0.00000 0.00000 -0.00001 2.07267 R19 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R20 2.06910 0.00000 0.00000 0.00001 0.00001 2.06911 R21 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R22 2.65774 0.00000 0.00000 0.00000 0.00001 2.65775 R23 2.63634 0.00000 0.00000 0.00000 0.00001 2.63634 R24 2.05791 0.00000 0.00000 -0.00001 -0.00001 2.05790 R25 2.63927 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63650 0.00000 0.00000 -0.00001 0.00000 2.63650 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05518 0.00000 0.00000 0.00000 0.00001 2.05519 R32 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R33 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R34 2.06620 0.00000 0.00000 0.00000 0.00000 2.06621 A1 2.22536 0.00001 -0.00003 0.00007 0.00004 2.22540 A2 2.04592 -0.00001 0.00001 -0.00004 -0.00004 2.04588 A3 2.00758 0.00000 0.00002 -0.00003 -0.00001 2.00758 A4 2.25841 0.00011 -0.00003 0.00007 0.00004 2.25844 A5 2.02839 0.00030 0.00000 -0.00004 -0.00003 2.02836 A6 1.98904 -0.00010 0.00002 -0.00003 -0.00001 1.98902 A7 1.91464 0.00007 -0.00001 -0.00001 -0.00002 1.91462 A8 1.90786 0.00076 -0.00001 -0.00003 -0.00004 1.90782 A9 1.98759 -0.00061 0.00001 -0.00006 -0.00005 1.98754 A10 1.82103 0.00200 0.00000 0.00004 0.00004 1.82107 A11 1.92174 -0.00185 0.00000 0.00004 0.00004 1.92178 A12 1.90350 -0.00013 0.00000 0.00003 0.00003 1.90353 A13 1.93273 0.00000 0.00000 -0.00001 -0.00001 1.93272 A14 1.94853 0.00000 0.00001 0.00003 0.00004 1.94856 A15 1.94817 0.00000 -0.00001 -0.00002 -0.00002 1.94815 A16 1.88108 0.00000 0.00000 0.00001 0.00001 1.88110 A17 1.87035 0.00000 0.00000 -0.00001 -0.00001 1.87035 A18 1.87958 0.00000 0.00000 -0.00001 -0.00001 1.87957 A19 1.89913 0.00000 -0.00001 -0.00003 -0.00004 1.89909 A20 1.98073 0.00000 0.00002 -0.00003 -0.00001 1.98072 A21 1.88384 0.00000 0.00001 0.00010 0.00011 1.88395 A22 1.88784 0.00000 -0.00002 -0.00005 -0.00007 1.88777 A23 1.92253 0.00000 0.00000 -0.00004 -0.00004 1.92249 A24 1.88973 0.00000 0.00000 0.00005 0.00005 1.88978 A25 1.93946 0.00000 -0.00001 -0.00001 -0.00002 1.93944 A26 1.91982 0.00000 0.00000 -0.00004 -0.00004 1.91978 A27 1.96994 0.00000 -0.00001 0.00001 0.00000 1.96995 A28 1.87567 0.00000 0.00002 0.00005 0.00006 1.87574 A29 1.87881 0.00000 0.00000 -0.00003 -0.00003 1.87878 A30 1.87651 0.00000 0.00000 0.00002 0.00002 1.87653 A31 1.90818 0.00000 0.00000 0.00003 0.00003 1.90821 A32 1.96853 0.00001 0.00002 0.00013 0.00015 1.96868 A33 1.94301 0.00000 -0.00001 -0.00009 -0.00010 1.94291 A34 1.87493 0.00000 0.00001 0.00001 0.00002 1.87495 A35 1.88289 0.00000 0.00000 -0.00003 -0.00004 1.88285 A36 1.88317 0.00000 -0.00001 -0.00005 -0.00006 1.88311 A37 2.10120 0.00001 0.00001 0.00009 0.00010 2.10130 A38 2.13549 -0.00001 0.00000 -0.00008 -0.00009 2.13540 A39 2.04650 0.00000 0.00000 -0.00001 -0.00001 2.04648 A40 2.12256 0.00000 0.00000 0.00001 0.00001 2.12256 A41 2.09117 0.00000 0.00000 0.00002 0.00002 2.09119 A42 2.06946 0.00000 0.00000 -0.00002 -0.00003 2.06943 A43 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A44 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09415 A45 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A46 2.08780 0.00000 0.00000 -0.00001 -0.00001 2.08780 A47 2.09728 0.00000 0.00000 0.00001 0.00002 2.09730 A48 2.09810 0.00000 0.00000 -0.00001 -0.00001 2.09809 A49 2.09484 0.00000 0.00000 0.00000 0.00001 2.09484 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12118 0.00000 0.00000 0.00000 0.00000 2.12119 A53 2.08964 0.00000 0.00000 0.00000 0.00000 2.08964 A54 2.07236 0.00000 0.00000 0.00000 -0.00001 2.07235 A55 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A56 1.95045 0.00000 0.00000 -0.00001 -0.00001 1.95043 A57 1.96255 0.00001 -0.00002 0.00005 0.00004 1.96259 A58 1.85799 0.00000 0.00001 0.00000 0.00001 1.85800 A59 1.88150 0.00000 0.00000 -0.00001 -0.00001 1.88149 A60 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88089 D1 0.18351 -0.00147 0.00004 0.00001 0.00005 0.18356 D2 -3.09731 0.00148 0.00000 -0.00002 -0.00003 -3.09733 D3 -3.06348 -0.00148 0.00003 -0.00002 0.00001 -3.06347 D4 -0.06111 0.00147 -0.00001 -0.00006 -0.00007 -0.06118 D5 2.09705 0.00000 -0.00001 -0.00018 -0.00019 2.09686 D6 -2.12235 0.00000 0.00001 -0.00020 -0.00019 -2.12254 D7 -0.00432 0.00000 0.00000 -0.00020 -0.00020 -0.00451 D8 -0.94112 0.00000 0.00001 -0.00015 -0.00015 -0.94126 D9 1.12267 0.00000 0.00002 -0.00017 -0.00015 1.12252 D10 -3.04248 0.00000 0.00001 -0.00016 -0.00015 -3.04264 D11 -0.87266 0.00581 0.00000 0.00000 0.00000 -0.87266 D12 -2.85956 0.00297 0.00001 -0.00002 -0.00001 -2.85957 D13 1.28996 0.00300 0.00001 0.00000 0.00001 1.28996 D14 2.40560 0.00289 0.00004 0.00004 0.00008 2.40567 D15 0.41870 0.00005 0.00004 0.00002 0.00006 0.41876 D16 -1.71497 0.00008 0.00004 0.00004 0.00008 -1.71489 D17 1.02267 0.00061 0.00001 -0.00010 -0.00009 1.02258 D18 3.11876 0.00061 0.00002 -0.00007 -0.00006 3.11871 D19 -1.05964 0.00061 0.00002 -0.00008 -0.00006 -1.05970 D20 -1.02417 -0.00088 0.00003 -0.00010 -0.00007 -1.02424 D21 1.07193 -0.00088 0.00003 -0.00007 -0.00004 1.07189 D22 -3.10647 -0.00088 0.00003 -0.00007 -0.00004 -3.10652 D23 -3.07718 0.00027 0.00002 -0.00017 -0.00015 -3.07734 D24 -0.98108 0.00027 0.00002 -0.00014 -0.00012 -0.98120 D25 1.12370 0.00027 0.00002 -0.00015 -0.00013 1.12357 D26 1.09268 0.00075 -0.00003 -0.00070 -0.00073 1.09195 D27 -1.00997 0.00075 -0.00001 -0.00060 -0.00061 -1.01058 D28 -3.10437 0.00075 -0.00003 -0.00071 -0.00074 -3.10511 D29 -3.03173 -0.00104 -0.00003 -0.00073 -0.00076 -3.03249 D30 1.14880 -0.00104 -0.00002 -0.00062 -0.00064 1.14817 D31 -0.94559 -0.00104 -0.00003 -0.00074 -0.00077 -0.94636 D32 -1.04339 0.00029 -0.00002 -0.00065 -0.00067 -1.04407 D33 3.13714 0.00029 0.00000 -0.00054 -0.00055 3.13659 D34 1.04274 0.00028 -0.00002 -0.00066 -0.00068 1.04206 D35 -3.12101 0.00000 -0.00021 -0.00034 -0.00055 -3.12156 D36 -1.04609 0.00000 -0.00019 -0.00031 -0.00051 -1.04660 D37 1.04958 0.00000 -0.00020 -0.00030 -0.00050 1.04908 D38 -0.96198 0.00000 -0.00020 -0.00043 -0.00063 -0.96260 D39 1.11294 0.00000 -0.00018 -0.00040 -0.00058 1.11236 D40 -3.07457 0.00000 -0.00019 -0.00039 -0.00058 -3.07515 D41 1.10030 0.00000 -0.00021 -0.00042 -0.00063 1.09967 D42 -3.10797 0.00000 -0.00020 -0.00039 -0.00059 -3.10855 D43 -1.01229 0.00000 -0.00020 -0.00038 -0.00058 -1.01288 D44 3.13584 0.00000 -0.00005 0.00018 0.00012 3.13596 D45 -1.06261 0.00000 -0.00004 0.00030 0.00026 -1.06235 D46 1.05722 0.00000 -0.00004 0.00026 0.00021 1.05743 D47 1.02681 0.00000 -0.00004 0.00027 0.00023 1.02704 D48 3.11155 0.00000 -0.00002 0.00039 0.00037 3.11192 D49 -1.05180 0.00000 -0.00003 0.00035 0.00032 -1.05149 D50 -1.05630 0.00000 -0.00003 0.00032 0.00029 -1.05601 D51 1.02844 0.00000 -0.00001 0.00044 0.00043 1.02887 D52 -3.13491 0.00000 -0.00002 0.00040 0.00038 -3.13454 D53 1.17129 0.00000 0.00029 0.00070 0.00099 1.17227 D54 -1.96951 0.00000 0.00031 0.00075 0.00105 -1.96845 D55 -3.04064 0.00000 0.00028 0.00070 0.00098 -3.03966 D56 0.10175 0.00000 0.00030 0.00075 0.00105 0.10280 D57 -0.97953 0.00000 0.00026 0.00064 0.00090 -0.97862 D58 2.16287 0.00000 0.00027 0.00069 0.00097 2.16384 D59 -3.14034 0.00000 0.00002 0.00005 0.00007 -3.14028 D60 0.00268 0.00000 0.00001 0.00008 0.00008 0.00276 D61 0.00049 0.00000 0.00000 0.00000 0.00001 0.00049 D62 -3.13968 0.00000 -0.00001 0.00003 0.00002 -3.13965 D63 3.14159 0.00000 -0.00002 -0.00006 -0.00008 3.14151 D64 -0.00206 0.00000 -0.00004 -0.00008 -0.00012 -0.00218 D65 0.00078 0.00000 0.00000 -0.00002 -0.00002 0.00076 D66 3.14031 0.00000 -0.00002 -0.00003 -0.00005 3.14025 D67 -0.00125 0.00000 0.00000 0.00003 0.00003 -0.00123 D68 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D69 3.13893 0.00000 0.00001 0.00000 0.00001 3.13894 D70 -0.00108 0.00000 0.00001 -0.00002 -0.00001 -0.00109 D71 0.00075 0.00000 0.00000 -0.00004 -0.00005 0.00070 D72 -3.14020 0.00000 0.00001 -0.00001 -0.00001 -3.14021 D73 3.14076 0.00000 -0.00001 -0.00002 -0.00002 3.14073 D74 -0.00019 0.00000 0.00000 0.00001 0.00002 -0.00018 D75 0.00049 0.00000 0.00000 0.00003 0.00004 0.00052 D76 -3.14051 0.00000 0.00001 0.00005 0.00006 -3.14045 D77 3.14144 0.00000 -0.00001 0.00000 0.00000 3.14143 D78 0.00044 0.00000 0.00000 0.00002 0.00002 0.00046 D79 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D80 -3.14082 0.00000 0.00002 0.00001 0.00003 -3.14079 D81 3.13973 0.00000 -0.00001 -0.00002 -0.00003 3.13970 D82 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003461 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-4.186946D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106846 0.472361 -0.048434 2 6 0 0.870235 -0.276616 0.761595 3 6 0 1.889368 0.157216 1.794128 4 1 0 2.585719 0.882775 1.346200 5 6 0 2.785189 -1.053067 2.171227 6 1 0 3.294140 -1.451020 1.284280 7 1 0 3.552908 -0.775444 2.900802 8 1 0 2.196901 -1.872715 2.601894 9 14 0 1.111869 0.888488 3.397929 10 6 0 0.074297 -0.453785 4.240627 11 1 0 -0.403750 -0.070895 5.150099 12 1 0 -0.722414 -0.790225 3.566600 13 1 0 0.663294 -1.334362 4.520484 14 6 0 -0.003775 2.384694 3.081131 15 1 0 -0.412723 2.741015 4.034435 16 1 0 0.530463 3.222395 2.619729 17 1 0 -0.845208 2.123333 2.431098 18 6 0 2.527524 1.432627 4.538281 19 6 0 3.360565 2.509045 4.176274 20 6 0 4.409473 2.929319 4.994468 21 6 0 4.652334 2.278657 6.206182 22 6 0 3.841886 1.209632 6.589417 23 6 0 2.794845 0.794887 5.762963 24 1 0 2.175739 -0.040182 6.082575 25 1 0 4.023766 0.698520 7.531737 26 1 0 5.467897 2.604028 6.847079 27 1 0 5.036105 3.763787 4.689094 28 1 0 3.189798 3.033988 3.237560 29 6 0 0.215221 1.950874 -0.299733 30 1 0 0.405063 2.144548 -1.364526 31 1 0 -0.716438 2.475595 -0.049386 32 1 0 1.023177 2.413669 0.273441 33 1 0 -0.621448 -0.049184 -0.670539 34 1 0 0.655721 -1.347316 0.772751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.582971 1.514255 0.000000 4 H 2.873718 2.151473 1.100900 0.000000 5 C 3.798335 2.501397 1.552251 2.113751 0.000000 6 H 3.954032 2.743673 2.195394 2.439732 1.097303 7 H 4.704291 3.467242 2.204982 2.470209 1.094873 8 H 4.109982 2.773856 2.206282 3.052978 1.096986 9 Si 3.613952 2.892423 1.926510 2.526234 2.841555 10 C 4.388035 3.573314 3.106954 4.058491 3.462729 11 H 5.251721 4.574311 4.070990 4.931131 4.472993 12 H 3.917942 3.266248 3.295559 4.321209 3.784102 13 H 4.944582 3.910357 3.340820 4.322903 3.178139 14 C 3.669255 3.636854 3.194061 3.459946 4.519341 15 H 4.699634 4.632878 4.122452 4.435123 5.300305 16 H 3.855026 3.976328 3.453051 3.364487 4.854330 17 H 3.127330 3.389652 3.427718 3.806212 4.830821 18 C 5.274443 4.464468 3.092619 3.239615 3.442094 19 C 5.708145 5.061786 3.656520 3.354766 4.127942 20 C 7.069661 6.381335 4.927236 4.563363 5.144743 21 C 7.940049 7.104732 5.621451 5.462491 5.555850 22 C 7.652134 6.708439 5.283436 5.401492 5.075117 23 C 6.411061 5.464972 4.120456 4.422584 4.039256 24 H 6.490940 5.483892 4.302529 4.842849 4.086075 25 H 8.535362 7.531963 6.145634 6.353172 5.773837 26 H 8.990716 8.152897 6.657708 6.444326 6.514204 27 H 7.587836 7.007466 5.593759 5.047728 5.882887 28 H 5.183077 4.740345 3.471373 2.927434 4.243206 29 C 1.503627 2.552875 3.225559 3.077205 4.661978 30 H 2.148776 3.255582 4.016186 3.700725 5.328348 31 H 2.165812 3.278702 3.945079 3.922878 5.444628 32 H 2.170701 2.738488 2.855583 2.436388 4.327186 33 H 1.090613 2.080349 3.524398 3.901500 4.548472 34 H 2.070467 1.092034 2.197433 3.004503 2.564557 6 7 8 9 10 6 H 0.000000 7 H 1.771019 0.000000 8 H 1.765749 1.769775 0.000000 9 Si 3.834465 2.995743 3.071679 0.000000 10 C 4.483510 3.741568 3.033852 1.894306 0.000000 11 H 5.524825 4.605525 4.062424 2.507511 1.096481 12 H 4.666728 4.326879 3.259577 2.492212 1.096472 13 H 4.172287 3.359409 2.514510 2.530299 1.095743 14 C 5.368205 4.761196 4.816448 1.893054 3.067163 15 H 6.235170 5.420040 5.490793 2.482211 3.238279 16 H 5.591256 5.019651 5.360735 2.527993 4.043477 17 H 5.587969 5.288379 5.025137 2.507938 3.280461 18 C 4.414934 2.933995 3.845022 1.897517 3.108935 19 C 4.904096 3.528695 4.799229 2.879003 4.425163 20 C 5.847806 4.340784 5.803397 4.193819 5.550444 21 C 6.322998 4.632689 6.021123 4.727975 5.682259 22 C 5.960166 4.198799 5.301620 4.212092 4.741149 23 C 5.035076 3.351501 4.179233 2.904231 3.358284 24 H 5.124932 3.544134 3.933671 3.033410 2.824871 25 H 6.647074 4.882606 5.852524 5.060000 5.268540 26 H 7.218959 5.537248 6.982996 5.815041 6.725678 27 H 6.466948 5.099263 6.647378 5.033297 6.527525 28 H 4.893004 3.841488 5.046350 2.991100 4.782997 29 C 4.854042 5.368089 5.192911 3.950360 5.139759 30 H 5.318933 6.052132 5.922970 4.975765 6.186961 31 H 5.769030 6.123739 5.867251 4.212552 5.254593 32 H 4.595094 4.844895 5.017211 3.477997 4.986104 33 H 4.595464 5.541406 4.687982 4.520625 4.976678 34 H 2.689549 3.639963 2.448886 3.478283 3.628032 11 12 13 14 15 11 H 0.000000 12 H 1.768177 0.000000 13 H 1.769561 1.768096 0.000000 14 C 3.235819 3.291235 4.043277 0.000000 15 H 3.025165 3.575532 4.242965 1.096809 0.000000 16 H 4.256910 4.308989 4.939084 1.095466 1.767122 17 H 3.521716 3.129419 4.312396 1.094926 1.771797 18 C 3.350711 4.055531 3.336450 3.072001 3.257421 19 C 4.666314 5.284657 4.708028 3.540280 3.783071 20 C 5.673854 6.496928 5.695393 4.840892 4.920436 21 C 5.674477 6.728547 5.639851 5.608613 5.530376 22 C 4.662275 5.828351 4.566819 5.336473 5.193723 23 C 3.369895 4.439335 3.258982 4.189509 4.130825 24 H 2.743030 3.910497 2.530320 4.431588 4.316256 25 H 5.085970 6.361202 4.949043 6.234754 6.007107 26 H 6.671671 7.784757 6.633866 6.646027 6.520079 27 H 6.671531 7.426948 6.718707 5.466977 5.582505 28 H 5.119735 5.480719 5.206880 3.262662 3.701216 29 C 5.845626 4.831285 5.850473 3.415612 4.450129 30 H 6.928398 5.848085 6.841260 4.470871 5.493025 31 H 5.798019 4.872471 6.107630 3.211898 4.103691 32 H 5.656056 4.914969 5.675792 2.989748 4.039064 33 H 5.824748 4.302637 5.499906 4.514456 5.474081 34 H 4.681122 3.164680 3.747763 4.437505 5.338033 16 17 18 19 20 16 H 0.000000 17 H 1.770873 0.000000 18 C 3.297327 4.036411 0.000000 19 C 3.307745 4.569786 1.408432 0.000000 20 C 4.557631 5.901877 2.447432 1.395091 0.000000 21 C 5.544647 6.670709 2.830632 2.417079 1.396637 22 C 5.547537 6.332086 2.446310 2.782697 2.413161 23 C 4.571668 5.110389 1.406421 2.403323 2.784495 24 H 5.034148 5.209626 2.162814 3.396522 3.871884 25 H 6.534595 7.193992 3.426140 3.870009 3.400437 26 H 6.529252 7.719278 3.917719 3.403391 2.158297 27 H 4.987603 6.509952 3.427832 2.155179 1.087316 28 H 2.736654 4.214374 2.166758 1.088995 2.141329 29 C 3.199907 2.934569 5.387180 5.499035 6.824783 30 H 4.129379 3.996297 6.313066 6.290335 7.555658 31 H 3.039185 2.508680 5.714697 5.871905 7.205643 32 H 2.530192 2.868910 4.627565 4.550229 5.832751 33 H 4.780794 3.793423 6.264471 6.774405 8.140882 34 H 4.930443 4.128959 5.040927 5.811339 7.085418 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418322 1.396901 0.000000 24 H 3.394969 2.143588 1.087559 0.000000 25 H 2.156160 1.087328 2.155944 2.461901 0.000000 26 H 1.087088 2.157463 3.404924 4.291226 2.487013 27 H 2.157417 3.400162 3.871797 4.959200 4.301315 28 H 3.394445 3.871491 3.398121 4.309635 4.958818 29 C 7.881773 7.820648 6.689324 6.967194 8.798030 30 H 8.681758 8.714989 7.637653 7.960381 9.712338 31 H 8.245885 8.151974 6.995519 7.231512 9.115972 32 H 6.956035 7.020426 5.991170 6.410603 8.039162 33 H 8.973345 8.614693 7.333039 7.309507 9.455919 34 H 7.657856 7.107969 5.836702 5.675675 7.823877 26 27 28 29 30 26 H 0.000000 27 H 2.487647 0.000000 28 H 4.289899 2.459351 0.000000 29 C 8.893489 7.170493 4.746966 0.000000 30 H 9.657840 7.791970 5.452068 1.098787 0.000000 31 H 9.264110 7.563357 5.135610 1.098178 1.759815 32 H 7.937537 6.117549 3.723579 1.093390 1.771279 33 H 10.031662 8.675962 6.269353 2.199487 2.519484 34 H 8.698713 7.787739 5.629623 3.496043 4.101694 31 32 33 34 31 H 0.000000 32 H 1.770399 0.000000 33 H 2.601801 3.108301 0.000000 34 H 4.144078 3.811737 2.323660 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0732831 0.3441833 0.3295876 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7064395845 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= 0.000093 0.000123 0.000014 Rot= 1.000000 -0.000004 0.000004 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) = -796.937291093 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 0.005407900 -0.000177385 -0.005266069 2 6 -0.009568170 0.001672454 0.008742551 3 6 0.008695046 -0.007149721 -0.005579915 4 1 -0.004540904 0.005654412 0.002104212 5 6 -0.000001716 0.000002951 0.000002090 6 1 -0.000000552 -0.000000998 0.000000192 7 1 0.000000015 -0.000000701 0.000000537 8 1 -0.000000512 -0.000000777 0.000000346 9 14 0.000000936 0.000001091 -0.000001157 10 6 0.000004508 0.000000535 0.000001553 11 1 -0.000001419 0.000001619 0.000000016 12 1 -0.000001675 0.000000033 -0.000000053 13 1 -0.000002310 0.000002134 -0.000000762 14 6 0.000003535 -0.000000624 -0.000002516 15 1 -0.000000178 0.000001480 0.000001181 16 1 -0.000000328 -0.000000999 0.000000953 17 1 -0.000001240 0.000000358 0.000000016 18 6 0.000000714 -0.000001112 0.000001126 19 6 0.000000886 -0.000001585 -0.000000641 20 6 0.000000382 -0.000000797 -0.000002574 21 6 -0.000000136 -0.000000269 0.000001210 22 6 0.000000355 0.000000267 -0.000000010 23 6 -0.000000378 0.000001207 -0.000000378 24 1 0.000001091 0.000000083 0.000000288 25 1 0.000000501 -0.000000608 -0.000000319 26 1 0.000001124 -0.000000691 -0.000000670 27 1 0.000001066 -0.000000723 -0.000000551 28 1 0.000000147 -0.000000026 0.000000545 29 6 0.000000130 -0.000003531 0.000000556 30 1 -0.000000509 0.000000200 -0.000000636 31 1 -0.000000039 0.000001721 -0.000000865 32 1 0.000000532 0.000000163 -0.000001336 33 1 -0.000000518 0.000000482 -0.000000546 34 1 0.000001715 -0.000000643 0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568170 RMS 0.002083232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005813691 RMS 0.000699110 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= -4.25D-08 DEPred=-4.19D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.79D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00045 0.00095 0.00146 0.00203 0.00290 Eigenvalues --- 0.00384 0.01212 0.01316 0.01848 0.02016 Eigenvalues --- 0.02059 0.02142 0.02186 0.02311 0.02378 Eigenvalues --- 0.02418 0.02442 0.02525 0.02843 0.03019 Eigenvalues --- 0.03350 0.03587 0.03915 0.04328 0.04676 Eigenvalues --- 0.04788 0.05196 0.05364 0.05439 0.05554 Eigenvalues --- 0.06795 0.06880 0.08172 0.08809 0.11289 Eigenvalues --- 0.12240 0.12820 0.12905 0.13090 0.13281 Eigenvalues --- 0.13673 0.13909 0.14276 0.14310 0.14537 Eigenvalues --- 0.14966 0.15178 0.15603 0.15927 0.16001 Eigenvalues --- 0.16039 0.16157 0.16362 0.16771 0.17016 Eigenvalues --- 0.17136 0.18738 0.19605 0.19893 0.20090 Eigenvalues --- 0.20849 0.21825 0.21994 0.23361 0.27468 Eigenvalues --- 0.30011 0.32533 0.33228 0.33562 0.33800 Eigenvalues --- 0.33895 0.33925 0.34061 0.34105 0.34147 Eigenvalues --- 0.34278 0.34381 0.34456 0.34562 0.34691 Eigenvalues --- 0.34739 0.34988 0.35103 0.35132 0.35150 Eigenvalues --- 0.35161 0.35197 0.35338 0.38214 0.41545 Eigenvalues --- 0.41750 0.45543 0.45800 0.46745 0.60910 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.71832022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02441 0.03738 -0.05691 -0.00488 Iteration 1 RMS(Cart)= 0.00065948 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53525 0.00000 0.00000 0.00001 0.00000 2.53525 R2 2.84144 0.00000 0.00000 0.00000 0.00000 2.84144 R3 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R4 2.86153 0.00000 0.00000 0.00000 0.00000 2.86153 R5 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R6 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 R7 2.93333 0.00000 0.00000 0.00000 0.00000 2.93333 R8 3.64058 0.00000 0.00000 -0.00001 -0.00001 3.64057 R9 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 R10 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R11 2.07300 0.00000 0.00000 0.00000 0.00000 2.07301 R12 3.57972 0.00000 0.00000 0.00000 0.00000 3.57972 R13 3.57735 0.00000 0.00000 -0.00002 -0.00001 3.57734 R14 3.58579 0.00000 0.00000 0.00000 0.00000 3.58579 R15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R16 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R17 2.07065 0.00000 0.00000 -0.00001 0.00000 2.07065 R18 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R19 2.07013 0.00000 0.00000 -0.00001 -0.00001 2.07012 R20 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R21 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R22 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 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 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R33 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R34 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A1 2.22540 0.00000 -0.00001 0.00001 0.00000 2.22540 A2 2.04588 0.00000 0.00000 0.00000 0.00000 2.04588 A3 2.00758 0.00000 0.00001 -0.00001 0.00000 2.00757 A4 2.25844 0.00011 -0.00001 0.00002 0.00001 2.25846 A5 2.02836 0.00030 0.00000 0.00001 0.00001 2.02836 A6 1.98902 -0.00009 0.00001 -0.00003 -0.00002 1.98901 A7 1.91462 0.00007 -0.00001 -0.00001 -0.00001 1.91461 A8 1.90782 0.00076 -0.00001 0.00003 0.00002 1.90784 A9 1.98754 -0.00061 0.00000 0.00001 0.00001 1.98755 A10 1.82107 0.00200 0.00000 -0.00002 -0.00002 1.82105 A11 1.92178 -0.00184 0.00000 0.00000 0.00000 1.92179 A12 1.90353 -0.00013 0.00000 -0.00001 -0.00001 1.90352 A13 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A14 1.94856 0.00000 0.00000 0.00001 0.00001 1.94857 A15 1.94815 0.00000 0.00000 0.00001 0.00000 1.94815 A16 1.88110 0.00000 0.00000 -0.00001 0.00000 1.88109 A17 1.87035 0.00000 0.00000 0.00000 0.00000 1.87034 A18 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A19 1.89909 0.00000 0.00000 -0.00001 -0.00002 1.89907 A20 1.98072 0.00000 0.00001 -0.00001 0.00000 1.98072 A21 1.88395 0.00000 0.00000 0.00002 0.00003 1.88398 A22 1.88777 0.00000 -0.00001 -0.00004 -0.00005 1.88771 A23 1.92249 0.00000 0.00000 -0.00002 -0.00001 1.92248 A24 1.88978 0.00000 0.00000 0.00005 0.00005 1.88983 A25 1.93944 0.00000 -0.00001 -0.00002 -0.00002 1.93942 A26 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A27 1.96995 0.00000 0.00000 0.00002 0.00002 1.96997 A28 1.87574 0.00000 0.00001 0.00000 0.00001 1.87575 A29 1.87878 0.00000 0.00000 0.00000 0.00000 1.87878 A30 1.87653 0.00000 0.00000 -0.00001 -0.00001 1.87653 A31 1.90821 0.00000 0.00000 0.00001 0.00000 1.90822 A32 1.96868 0.00000 0.00001 0.00006 0.00007 1.96875 A33 1.94291 0.00000 -0.00001 -0.00005 -0.00006 1.94285 A34 1.87495 0.00000 0.00000 0.00001 0.00001 1.87497 A35 1.88285 0.00000 0.00000 -0.00001 -0.00001 1.88284 A36 1.88311 0.00000 -0.00001 -0.00001 -0.00002 1.88309 A37 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A38 2.13540 0.00000 0.00000 0.00000 -0.00001 2.13540 A39 2.04648 0.00000 0.00000 0.00000 -0.00001 2.04648 A40 2.12256 0.00000 0.00000 0.00000 0.00000 2.12257 A41 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A42 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06943 A43 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A44 2.09415 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08779 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A49 2.09484 0.00000 0.00000 0.00000 0.00000 2.09485 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A53 2.08964 0.00000 0.00000 0.00000 0.00000 2.08965 A54 2.07235 0.00000 0.00000 0.00000 -0.00001 2.07235 A55 1.92594 0.00000 0.00000 -0.00001 -0.00001 1.92593 A56 1.95043 0.00000 0.00000 0.00002 0.00002 1.95045 A57 1.96259 0.00000 -0.00001 0.00001 0.00000 1.96259 A58 1.85800 0.00000 0.00000 -0.00001 0.00000 1.85800 A59 1.88149 0.00000 0.00000 -0.00001 -0.00001 1.88149 A60 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 D1 0.18356 -0.00147 0.00001 0.00003 0.00004 0.18360 D2 -3.09733 0.00148 -0.00001 0.00005 0.00004 -3.09729 D3 -3.06347 -0.00147 0.00001 -0.00002 0.00000 -3.06348 D4 -0.06118 0.00148 -0.00001 0.00000 -0.00001 -0.06119 D5 2.09686 0.00000 0.00000 0.00010 0.00010 2.09696 D6 -2.12254 0.00000 0.00001 0.00009 0.00010 -2.12244 D7 -0.00451 0.00000 0.00000 0.00011 0.00012 -0.00440 D8 -0.94126 0.00000 0.00000 0.00014 0.00015 -0.94111 D9 1.12252 0.00000 0.00001 0.00014 0.00015 1.12267 D10 -3.04264 0.00000 0.00000 0.00016 0.00016 -3.04247 D11 -0.87266 0.00581 0.00000 0.00000 0.00000 -0.87266 D12 -2.85957 0.00297 0.00000 0.00002 0.00002 -2.85955 D13 1.28996 0.00300 0.00000 0.00001 0.00001 1.28997 D14 2.40567 0.00289 0.00002 -0.00001 0.00000 2.40567 D15 0.41876 0.00005 0.00002 0.00000 0.00002 0.41878 D16 -1.71489 0.00008 0.00002 -0.00001 0.00001 -1.71488 D17 1.02258 0.00061 0.00000 0.00006 0.00006 1.02264 D18 3.11871 0.00061 0.00001 0.00006 0.00006 3.11877 D19 -1.05970 0.00061 0.00001 0.00006 0.00007 -1.05963 D20 -1.02424 -0.00088 0.00001 0.00007 0.00008 -1.02416 D21 1.07189 -0.00088 0.00002 0.00006 0.00008 1.07197 D22 -3.10652 -0.00088 0.00001 0.00007 0.00009 -3.10643 D23 -3.07734 0.00027 0.00001 0.00008 0.00009 -3.07725 D24 -0.98120 0.00027 0.00001 0.00008 0.00009 -0.98112 D25 1.12357 0.00027 0.00001 0.00009 0.00009 1.12367 D26 1.09195 0.00075 -0.00004 0.00021 0.00017 1.09212 D27 -1.01058 0.00075 -0.00002 0.00028 0.00025 -1.01033 D28 -3.10511 0.00075 -0.00003 0.00020 0.00016 -3.10495 D29 -3.03249 -0.00104 -0.00004 0.00021 0.00017 -3.03232 D30 1.14817 -0.00104 -0.00003 0.00027 0.00025 1.14841 D31 -0.94636 -0.00104 -0.00004 0.00019 0.00016 -0.94620 D32 -1.04407 0.00028 -0.00003 0.00018 0.00014 -1.04392 D33 3.13659 0.00029 -0.00002 0.00024 0.00022 3.13681 D34 1.04206 0.00028 -0.00003 0.00016 0.00013 1.04219 D35 -3.12156 0.00000 -0.00014 0.00009 -0.00004 -3.12160 D36 -1.04660 0.00000 -0.00013 0.00009 -0.00004 -1.04664 D37 1.04908 0.00000 -0.00013 0.00009 -0.00004 1.04904 D38 -0.96260 0.00000 -0.00014 0.00005 -0.00008 -0.96269 D39 1.11236 0.00000 -0.00013 0.00005 -0.00008 1.11227 D40 -3.07515 0.00000 -0.00013 0.00005 -0.00008 -3.07523 D41 1.09967 0.00000 -0.00014 0.00008 -0.00006 1.09961 D42 -3.10855 0.00000 -0.00014 0.00008 -0.00006 -3.10862 D43 -1.01288 0.00000 -0.00014 0.00008 -0.00006 -1.01294 D44 3.13596 0.00000 -0.00003 -0.00005 -0.00009 3.13587 D45 -1.06235 0.00000 -0.00002 0.00000 -0.00002 -1.06237 D46 1.05743 0.00000 -0.00003 -0.00001 -0.00004 1.05739 D47 1.02704 0.00000 -0.00003 0.00000 -0.00003 1.02701 D48 3.11192 0.00000 -0.00001 0.00005 0.00003 3.11195 D49 -1.05149 0.00000 -0.00002 0.00004 0.00002 -1.05147 D50 -1.05601 0.00000 -0.00002 0.00001 -0.00001 -1.05602 D51 1.02887 0.00000 -0.00001 0.00006 0.00005 1.02892 D52 -3.13454 0.00000 -0.00001 0.00005 0.00004 -3.13450 D53 1.17227 0.00000 0.00018 0.00076 0.00094 1.17321 D54 -1.96845 0.00000 0.00019 0.00082 0.00101 -1.96744 D55 -3.03966 0.00000 0.00018 0.00075 0.00093 -3.03873 D56 0.10280 0.00000 0.00019 0.00081 0.00100 0.10380 D57 -0.97862 0.00000 0.00016 0.00072 0.00088 -0.97774 D58 2.16384 0.00000 0.00017 0.00078 0.00095 2.16479 D59 -3.14028 0.00000 0.00001 0.00006 0.00007 -3.14020 D60 0.00276 0.00000 0.00001 0.00010 0.00010 0.00286 D61 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D62 -3.13965 0.00000 0.00000 0.00004 0.00003 -3.13962 D63 3.14151 0.00000 -0.00001 -0.00007 -0.00008 3.14143 D64 -0.00218 0.00000 -0.00002 -0.00006 -0.00008 -0.00226 D65 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D66 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D67 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D68 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D69 3.13894 0.00000 0.00000 -0.00003 -0.00003 3.13891 D70 -0.00109 0.00000 0.00001 -0.00002 -0.00002 -0.00111 D71 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D72 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D73 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D74 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D75 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00052 D76 -3.14045 0.00000 0.00001 -0.00001 0.00000 -3.14046 D77 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D78 0.00046 0.00000 0.00000 0.00000 0.00000 0.00045 D79 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D80 -3.14079 0.00000 0.00001 0.00000 0.00001 -3.14078 D81 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D82 0.00019 0.00000 0.00001 0.00000 0.00001 0.00020 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-2.012127D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106958 0.472400 -0.048476 2 6 0 0.870126 -0.276678 0.761673 3 6 0 1.889276 0.157000 1.794254 4 1 0 2.585813 0.882372 1.346315 5 6 0 2.784835 -1.053430 2.171507 6 1 0 3.293826 -1.451500 1.284635 7 1 0 3.552516 -0.775926 2.901169 8 1 0 2.196350 -1.872964 2.602123 9 14 0 1.111842 0.888552 3.397952 10 6 0 0.074174 -0.453545 4.240814 11 1 0 -0.403802 -0.070500 5.150257 12 1 0 -0.722586 -0.789976 3.566839 13 1 0 0.663083 -1.334153 4.520749 14 6 0 -0.003789 2.384716 3.080949 15 1 0 -0.412771 2.741149 4.034197 16 1 0 0.530384 3.222380 2.619413 17 1 0 -0.845210 2.123208 2.430951 18 6 0 2.527507 1.432735 4.538271 19 6 0 3.359941 2.509761 4.176686 20 6 0 4.408892 2.930024 4.994830 21 6 0 4.652412 2.278734 6.206074 22 6 0 3.842573 1.209096 6.588887 23 6 0 2.795482 0.794373 5.762487 24 1 0 2.176856 -0.041174 6.081778 25 1 0 4.024967 0.697487 7.530839 26 1 0 5.468011 2.604088 6.846935 27 1 0 5.035035 3.764979 4.689785 28 1 0 3.188643 3.035223 3.238361 29 6 0 0.215701 1.950858 -0.299923 30 1 0 0.405542 2.144371 -1.364745 31 1 0 -0.715804 2.475860 -0.049586 32 1 0 1.023812 2.413500 0.273159 33 1 0 -0.621395 -0.049042 -0.670599 34 1 0 0.655387 -1.347332 0.772902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341597 0.000000 3 C 2.582980 1.514254 0.000000 4 H 2.873715 2.151460 1.100898 0.000000 5 C 3.798356 2.501417 1.552252 2.113736 0.000000 6 H 3.954074 2.743724 2.195392 2.439681 1.097303 7 H 4.704316 3.467262 2.204989 2.470230 1.094874 8 H 4.109984 2.773853 2.206287 3.052968 1.096987 9 Si 3.613979 2.892431 1.926505 2.526232 2.841543 10 C 4.388218 3.573408 3.106931 4.058464 3.462597 11 H 5.251899 4.574393 4.070961 4.931099 4.472863 12 H 3.918194 3.266369 3.295550 4.321224 3.783961 13 H 4.944767 3.910469 3.340787 4.322835 3.177982 14 C 3.669131 3.636727 3.194057 3.460063 4.519331 15 H 4.699528 4.632765 4.122450 4.435231 5.300295 16 H 3.854778 3.976182 3.453119 3.364700 4.854454 17 H 3.127195 3.389442 3.427648 3.806314 4.830690 18 C 5.274424 4.464493 3.092648 3.239581 3.442210 19 C 5.708304 5.062186 3.657092 3.355394 4.128901 20 C 7.069759 6.381647 4.927658 4.563788 5.145544 21 C 7.939987 7.104739 5.621462 5.462410 5.555978 22 C 7.651937 6.708159 5.283066 5.400997 5.074552 23 C 6.410860 5.464640 4.119992 4.422022 4.038518 24 H 6.490628 5.483295 4.301725 4.841983 4.084669 25 H 8.535073 7.531509 6.145056 6.352455 5.772874 26 H 8.990644 8.152899 6.657715 6.444237 6.514330 27 H 7.588027 7.007962 5.594410 5.048456 5.884063 28 H 5.183449 4.741116 3.472458 2.928824 4.244799 29 C 1.503626 2.552876 3.225579 3.077206 4.661992 30 H 2.148768 3.255605 4.016264 3.700820 5.328418 31 H 2.165824 3.278685 3.945034 3.922807 5.444595 32 H 2.170701 2.738489 2.855618 2.436363 4.327186 33 H 1.090613 2.080350 3.524404 3.901494 4.548490 34 H 2.070474 1.092035 2.197421 3.004484 2.564570 6 7 8 9 10 6 H 0.000000 7 H 1.771017 0.000000 8 H 1.765747 1.769776 0.000000 9 Si 3.834450 2.995692 3.071721 0.000000 10 C 4.483422 3.741315 3.033758 1.894306 0.000000 11 H 5.524731 4.605266 4.062346 2.507494 1.096481 12 H 4.666652 4.326639 3.259406 2.492209 1.096473 13 H 4.172171 3.359089 2.514428 2.530310 1.095741 14 C 5.368200 4.761227 4.816402 1.893048 3.067098 15 H 6.235163 5.420062 5.490755 2.482210 3.238190 16 H 5.591369 5.019872 5.360809 2.528037 4.043451 17 H 5.587862 5.288295 5.024915 2.507891 3.280324 18 C 4.414998 2.934098 3.845255 1.897517 3.108919 19 C 4.905091 3.529840 4.800154 2.879009 4.425106 20 C 5.848647 4.341759 5.804230 4.193825 5.550393 21 C 6.323050 4.632831 6.021403 4.727980 5.682241 22 C 5.959445 4.198061 5.301267 4.212091 4.741166 23 C 5.034228 3.350534 4.178702 2.904228 3.358320 24 H 5.123400 3.542397 3.932408 3.033408 2.824973 25 H 6.645884 4.881393 5.851777 5.059996 5.268577 26 H 7.219007 5.537390 6.983279 5.815045 6.725657 27 H 6.468270 5.100670 6.648524 5.033301 6.527455 28 H 4.894772 3.843300 5.047746 2.991115 4.782921 29 C 4.854042 5.368117 5.192925 3.950424 5.139988 30 H 5.318993 6.052239 5.923007 4.975865 6.187185 31 H 5.769007 6.123693 5.867237 4.212524 5.254808 32 H 4.595028 4.844917 5.017240 3.478154 4.986387 33 H 4.595518 5.541427 4.687973 4.520653 4.976888 34 H 2.689625 3.639969 2.448858 3.478278 3.628095 11 12 13 14 15 11 H 0.000000 12 H 1.768186 0.000000 13 H 1.769560 1.768092 0.000000 14 C 3.235758 3.291114 4.043232 0.000000 15 H 3.025068 3.575367 4.242909 1.096810 0.000000 16 H 4.256869 4.308892 4.939097 1.095462 1.767128 17 H 3.521622 3.129205 4.312255 1.094930 1.771793 18 C 3.350644 4.055519 3.336473 3.072054 3.257495 19 C 4.665978 5.284620 4.708194 3.539909 3.782486 20 C 5.673564 6.496894 5.695529 4.840667 4.920054 21 C 5.674411 6.728532 5.639859 5.608730 5.530548 22 C 4.662480 5.828357 4.566669 5.336874 5.194380 23 C 3.370200 4.439351 3.258782 4.189959 4.131563 24 H 2.743790 3.910548 2.529844 4.432283 4.317415 25 H 5.086351 6.361218 4.948784 6.235314 6.008043 26 H 6.671605 7.784741 6.633869 6.646154 6.520267 27 H 6.671123 7.426899 6.718905 5.466556 5.581812 28 H 5.119230 5.480671 5.207150 3.261834 3.700003 29 C 5.845865 4.831605 5.850669 3.415656 4.450184 30 H 6.928632 5.848383 6.841453 4.470964 5.493119 31 H 5.798247 4.872809 6.107821 3.211779 4.103595 32 H 5.656362 4.915333 5.676006 2.990064 4.039373 33 H 5.824961 4.302918 5.500135 4.514280 5.473919 34 H 4.681177 3.164734 3.747877 4.437316 5.337854 16 17 18 19 20 16 H 0.000000 17 H 1.770862 0.000000 18 C 3.297476 4.036430 0.000000 19 C 3.307464 4.569497 1.408430 0.000000 20 C 4.557511 5.901696 2.447434 1.395091 0.000000 21 C 5.544883 6.670801 2.830636 2.417079 1.396637 22 C 5.548031 6.332404 2.446312 2.782693 2.413158 23 C 4.572178 5.110731 1.406422 2.403318 2.784492 24 H 5.034842 5.210179 2.162818 3.396519 3.871882 25 H 6.535236 7.194453 3.426140 3.870005 3.400436 26 H 6.529501 7.719385 3.917724 3.403393 2.158300 27 H 4.987258 6.509610 3.427830 2.155176 1.087316 28 H 2.735775 4.213745 2.166756 1.088993 2.141322 29 C 3.199737 2.934776 5.387116 5.498968 6.824664 30 H 4.129310 3.996516 6.313063 6.290424 7.555677 31 H 3.038722 2.508819 5.714508 5.871475 7.205200 32 H 2.530349 2.869421 4.627546 4.550197 5.832645 33 H 4.780479 3.793201 6.264469 6.774561 8.140990 34 H 4.930264 4.128628 5.040993 5.811843 7.085849 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418322 1.396901 0.000000 24 H 3.394967 2.143583 1.087559 0.000000 25 H 2.156160 1.087328 2.155942 2.461892 0.000000 26 H 1.087088 2.157462 3.404924 4.291222 2.487012 27 H 2.157420 3.400161 3.871794 4.959198 4.301317 28 H 3.394439 3.871485 3.398117 4.309635 4.958812 29 C 7.881619 7.820494 6.689212 6.967097 8.797857 30 H 8.681662 8.714826 7.637522 7.960205 9.712112 31 H 8.245598 8.151860 6.995479 7.231636 9.115940 32 H 6.955889 7.020288 5.991087 6.410538 8.039002 33 H 8.973306 8.614526 7.332871 7.309231 9.455663 34 H 7.657932 7.107683 5.836340 5.674952 7.823366 26 27 28 29 30 26 H 0.000000 27 H 2.487656 0.000000 28 H 4.289895 2.459338 0.000000 29 C 8.893315 7.170370 4.746966 0.000000 30 H 9.657723 7.792042 5.452325 1.098787 0.000000 31 H 9.263801 7.562779 5.134996 1.098178 1.759814 32 H 7.937365 6.117434 3.723635 1.093391 1.771276 33 H 10.031614 8.676156 6.269693 2.199485 2.519424 34 H 8.698790 7.788390 5.630511 3.496047 4.101701 31 32 33 34 31 H 0.000000 32 H 1.770400 0.000000 33 H 2.601865 3.108296 0.000000 34 H 4.144086 3.811738 2.323666 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0732190 0.3441992 0.3295774 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.7047452336 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.000012 -0.000005 0.000016 Rot= 1.000000 -0.000001 -0.000003 -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) = -796.937291112 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 0.005411717 -0.000181233 -0.005265475 2 6 -0.009568845 0.001670661 0.008743205 3 6 0.008696609 -0.007149585 -0.005582540 4 1 -0.004539509 0.005658314 0.002104976 5 6 -0.000003452 0.000000651 0.000000191 6 1 -0.000000374 -0.000001077 0.000000407 7 1 -0.000000108 -0.000000120 0.000000054 8 1 -0.000000386 -0.000000191 0.000000232 9 14 -0.000001272 0.000000880 0.000000057 10 6 0.000004180 0.000000813 0.000001303 11 1 -0.000001648 0.000001050 -0.000000157 12 1 -0.000001959 -0.000000171 0.000000755 13 1 -0.000001895 0.000000802 -0.000000202 14 6 -0.000000053 -0.000000427 -0.000002737 15 1 0.000000701 0.000001678 0.000000669 16 1 0.000001141 0.000000028 0.000000567 17 1 0.000000812 0.000000940 0.000000696 18 6 0.000000458 -0.000000347 0.000000754 19 6 0.000001071 0.000000160 -0.000000497 20 6 0.000000376 -0.000000812 -0.000001326 21 6 0.000000510 -0.000000411 0.000000082 22 6 0.000000110 -0.000000512 0.000000074 23 6 -0.000000067 0.000000398 -0.000000170 24 1 0.000000419 0.000000359 -0.000000089 25 1 0.000000232 -0.000000152 -0.000000239 26 1 0.000000977 -0.000000335 -0.000000827 27 1 0.000001365 -0.000000810 -0.000000297 28 1 0.000000261 -0.000000750 -0.000000520 29 6 0.000000462 -0.000001776 0.000001041 30 1 -0.000000346 0.000000455 -0.000000580 31 1 -0.000000269 0.000001014 -0.000000542 32 1 -0.000000245 0.000000047 -0.000000153 33 1 -0.000000868 0.000000457 0.000000451 34 1 -0.000000104 0.000000005 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568845 RMS 0.002083571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005813172 RMS 0.000699049 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= -1.96D-08 DEPred=-2.01D-08 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.46D-03 DXMaxT set to 4.96D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00045 0.00101 0.00141 0.00212 0.00291 Eigenvalues --- 0.00382 0.01212 0.01333 0.01852 0.02017 Eigenvalues --- 0.02055 0.02143 0.02184 0.02304 0.02409 Eigenvalues --- 0.02422 0.02496 0.02544 0.02852 0.03043 Eigenvalues --- 0.03353 0.03645 0.03919 0.04366 0.04709 Eigenvalues --- 0.04786 0.05190 0.05363 0.05485 0.05550 Eigenvalues --- 0.06768 0.06886 0.08172 0.08801 0.11362 Eigenvalues --- 0.12244 0.12838 0.12923 0.13090 0.13282 Eigenvalues --- 0.13742 0.13896 0.14281 0.14313 0.14504 Eigenvalues --- 0.14966 0.15115 0.15535 0.15912 0.15979 Eigenvalues --- 0.16029 0.16108 0.16326 0.16771 0.17069 Eigenvalues --- 0.17125 0.18719 0.19630 0.19868 0.20105 Eigenvalues --- 0.20547 0.21782 0.21983 0.23352 0.27534 Eigenvalues --- 0.29868 0.32512 0.33317 0.33499 0.33836 Eigenvalues --- 0.33882 0.33926 0.34060 0.34102 0.34131 Eigenvalues --- 0.34278 0.34321 0.34430 0.34574 0.34695 Eigenvalues --- 0.34742 0.34991 0.35100 0.35132 0.35151 Eigenvalues --- 0.35161 0.35197 0.35323 0.37915 0.41542 Eigenvalues --- 0.41748 0.45542 0.45804 0.46743 0.60603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.71739115D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89467 0.16035 -0.10394 0.04751 0.00141 Iteration 1 RMS(Cart)= 0.00013084 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53525 0.00000 0.00000 0.00000 0.00000 2.53525 R2 2.84144 0.00000 0.00000 0.00000 0.00000 2.84144 R3 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 R4 2.86153 0.00000 0.00000 0.00000 0.00000 2.86152 R5 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R6 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 R7 2.93333 0.00000 0.00000 -0.00001 -0.00001 2.93332 R8 3.64057 0.00000 0.00000 0.00000 0.00000 3.64057 R9 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 R10 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R11 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 R12 3.57972 0.00000 0.00000 0.00000 0.00000 3.57972 R13 3.57734 0.00000 0.00000 0.00000 0.00000 3.57734 R14 3.58579 0.00000 0.00000 0.00000 0.00000 3.58579 R15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R16 2.07203 0.00000 0.00000 0.00000 0.00000 2.07204 R17 2.07065 0.00000 0.00000 0.00000 0.00000 2.07065 R18 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R19 2.07012 0.00000 0.00000 0.00000 0.00000 2.07012 R20 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R21 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R22 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 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 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R33 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R34 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A1 2.22540 0.00000 0.00001 0.00000 0.00001 2.22541 A2 2.04588 0.00000 0.00000 0.00000 0.00000 2.04588 A3 2.00757 0.00000 -0.00001 0.00000 0.00000 2.00757 A4 2.25846 0.00010 0.00001 0.00000 0.00001 2.25847 A5 2.02836 0.00030 0.00000 0.00000 0.00000 2.02836 A6 1.98901 -0.00009 -0.00001 -0.00001 -0.00001 1.98899 A7 1.91461 0.00007 0.00000 0.00001 0.00001 1.91462 A8 1.90784 0.00076 0.00000 0.00000 0.00000 1.90785 A9 1.98755 -0.00061 -0.00001 -0.00001 -0.00001 1.98754 A10 1.82105 0.00200 0.00000 0.00000 0.00000 1.82106 A11 1.92179 -0.00185 0.00000 0.00000 0.00000 1.92179 A12 1.90352 -0.00013 0.00000 -0.00001 0.00000 1.90352 A13 1.93272 0.00000 0.00000 0.00000 0.00001 1.93273 A14 1.94857 0.00000 0.00000 0.00000 0.00000 1.94857 A15 1.94815 0.00000 0.00000 0.00001 0.00001 1.94816 A16 1.88109 0.00000 0.00000 0.00000 0.00000 1.88109 A17 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A18 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A19 1.89907 0.00000 0.00000 0.00000 0.00000 1.89907 A20 1.98072 0.00000 -0.00001 0.00000 -0.00001 1.98072 A21 1.88398 0.00000 0.00000 0.00000 0.00000 1.88398 A22 1.88771 0.00000 0.00001 0.00001 0.00002 1.88773 A23 1.92248 0.00000 0.00000 0.00000 0.00000 1.92247 A24 1.88983 0.00000 0.00000 -0.00001 -0.00001 1.88982 A25 1.93942 0.00000 0.00000 0.00000 0.00000 1.93942 A26 1.91978 0.00000 0.00000 0.00001 0.00001 1.91978 A27 1.96997 0.00000 0.00000 0.00000 0.00000 1.96997 A28 1.87575 0.00000 0.00000 -0.00001 -0.00001 1.87574 A29 1.87878 0.00000 0.00000 0.00001 0.00001 1.87879 A30 1.87653 0.00000 0.00000 -0.00001 -0.00001 1.87652 A31 1.90822 0.00000 0.00000 0.00000 0.00000 1.90822 A32 1.96875 0.00000 -0.00001 -0.00001 -0.00002 1.96873 A33 1.94285 0.00000 0.00001 0.00001 0.00002 1.94287 A34 1.87497 0.00000 0.00000 -0.00001 -0.00001 1.87496 A35 1.88284 0.00000 0.00000 0.00000 0.00000 1.88285 A36 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A37 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A38 2.13540 0.00000 0.00000 0.00001 0.00001 2.13541 A39 2.04648 0.00000 0.00000 0.00000 0.00000 2.04648 A40 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A41 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A42 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A43 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09415 A45 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A49 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A53 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A54 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A55 1.92593 0.00000 0.00000 0.00000 0.00000 1.92594 A56 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A57 1.96259 0.00000 0.00001 0.00000 0.00001 1.96259 A58 1.85800 0.00000 0.00000 -0.00001 -0.00001 1.85799 A59 1.88149 0.00000 0.00000 0.00000 0.00000 1.88149 A60 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 D1 0.18360 -0.00148 -0.00002 0.00000 -0.00001 0.18359 D2 -3.09729 0.00147 -0.00001 0.00001 0.00000 -3.09729 D3 -3.06348 -0.00148 -0.00001 0.00000 0.00000 -3.06348 D4 -0.06119 0.00147 0.00000 0.00001 0.00001 -0.06118 D5 2.09696 0.00000 -0.00002 -0.00002 -0.00003 2.09693 D6 -2.12244 0.00000 -0.00003 -0.00002 -0.00004 -2.12248 D7 -0.00440 0.00000 -0.00002 -0.00002 -0.00004 -0.00444 D8 -0.94111 0.00000 -0.00003 -0.00001 -0.00004 -0.94115 D9 1.12267 0.00000 -0.00003 -0.00002 -0.00005 1.12262 D10 -3.04247 0.00000 -0.00003 -0.00002 -0.00005 -3.04252 D11 -0.87266 0.00581 0.00000 0.00000 0.00000 -0.87266 D12 -2.85955 0.00297 -0.00001 0.00000 -0.00001 -2.85956 D13 1.28997 0.00299 0.00000 0.00001 0.00000 1.28997 D14 2.40567 0.00289 -0.00001 0.00000 -0.00001 2.40566 D15 0.41878 0.00005 -0.00002 -0.00001 -0.00003 0.41876 D16 -1.71488 0.00007 -0.00001 0.00000 -0.00001 -1.71489 D17 1.02264 0.00061 -0.00002 -0.00001 -0.00003 1.02261 D18 3.11877 0.00061 -0.00002 -0.00001 -0.00003 3.11874 D19 -1.05963 0.00061 -0.00002 -0.00001 -0.00003 -1.05966 D20 -1.02416 -0.00088 -0.00002 -0.00002 -0.00004 -1.02420 D21 1.07197 -0.00088 -0.00002 -0.00003 -0.00005 1.07193 D22 -3.10643 -0.00088 -0.00002 -0.00003 -0.00005 -3.10648 D23 -3.07725 0.00027 -0.00002 -0.00002 -0.00005 -3.07729 D24 -0.98112 0.00027 -0.00002 -0.00003 -0.00005 -0.98117 D25 1.12367 0.00027 -0.00002 -0.00003 -0.00005 1.12362 D26 1.09212 0.00075 -0.00005 -0.00007 -0.00011 1.09201 D27 -1.01033 0.00075 -0.00005 -0.00008 -0.00013 -1.01047 D28 -3.10495 0.00075 -0.00005 -0.00007 -0.00011 -3.10506 D29 -3.03232 -0.00104 -0.00005 -0.00006 -0.00011 -3.03243 D30 1.14841 -0.00104 -0.00005 -0.00007 -0.00013 1.14828 D31 -0.94620 -0.00104 -0.00005 -0.00006 -0.00011 -0.94631 D32 -1.04392 0.00029 -0.00004 -0.00006 -0.00010 -1.04403 D33 3.13681 0.00029 -0.00005 -0.00007 -0.00012 3.13669 D34 1.04219 0.00029 -0.00004 -0.00006 -0.00010 1.04209 D35 -3.12160 0.00000 0.00006 0.00000 0.00006 -3.12155 D36 -1.04664 0.00000 0.00005 -0.00001 0.00005 -1.04659 D37 1.04904 0.00000 0.00005 -0.00001 0.00004 1.04908 D38 -0.96269 0.00000 0.00005 0.00001 0.00006 -0.96263 D39 1.11227 0.00000 0.00005 0.00000 0.00005 1.11232 D40 -3.07523 0.00000 0.00005 0.00000 0.00005 -3.07519 D41 1.09961 0.00000 0.00005 0.00000 0.00005 1.09966 D42 -3.10862 0.00000 0.00005 -0.00001 0.00005 -3.10857 D43 -1.01294 0.00000 0.00005 -0.00001 0.00004 -1.01289 D44 3.13587 0.00000 0.00004 0.00003 0.00007 3.13594 D45 -1.06237 0.00000 0.00003 0.00002 0.00005 -1.06232 D46 1.05739 0.00000 0.00003 0.00002 0.00005 1.05745 D47 1.02701 0.00000 0.00003 0.00003 0.00006 1.02707 D48 3.11195 0.00000 0.00003 0.00002 0.00004 3.11199 D49 -1.05147 0.00000 0.00003 0.00002 0.00005 -1.05142 D50 -1.05602 0.00000 0.00003 0.00003 0.00006 -1.05596 D51 1.02892 0.00000 0.00002 0.00002 0.00004 1.02896 D52 -3.13450 0.00000 0.00003 0.00002 0.00004 -3.13446 D53 1.17321 0.00000 -0.00016 0.00012 -0.00004 1.17317 D54 -1.96744 0.00000 -0.00017 0.00013 -0.00004 -1.96748 D55 -3.03873 0.00000 -0.00015 0.00011 -0.00004 -3.03877 D56 0.10380 0.00000 -0.00016 0.00012 -0.00004 0.10376 D57 -0.97774 0.00000 -0.00014 0.00012 -0.00002 -0.97776 D58 2.16479 0.00000 -0.00015 0.00013 -0.00002 2.16477 D59 -3.14020 0.00000 -0.00001 0.00001 0.00000 -3.14021 D60 0.00286 0.00000 -0.00001 0.00001 0.00000 0.00286 D61 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D62 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D63 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D64 -0.00226 0.00000 0.00002 0.00000 0.00001 -0.00225 D65 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D66 3.14024 0.00000 0.00001 0.00000 0.00001 3.14025 D67 -0.00123 0.00000 0.00000 -0.00001 -0.00001 -0.00123 D68 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D69 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D70 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D71 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D72 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D73 3.14072 0.00000 0.00000 0.00000 0.00001 3.14073 D74 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D75 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D76 -3.14046 0.00000 0.00000 -0.00001 -0.00001 -3.14046 D77 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D78 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D79 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00127 D80 -3.14078 0.00000 -0.00001 0.00000 -0.00001 -3.14079 D81 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D82 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-7.365753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,34) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1009 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5523 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9265 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -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) 1.8975 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0957 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0968 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0955 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -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) 1.3952 -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) 1.0982 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.5061 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2202 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.4001 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 116.2166 -DE/DX = 0.0003 ! ! A6 A(3,2,34) 113.9616 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.6989 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 109.3114 -DE/DX = 0.0008 ! ! A9 A(2,3,9) 113.8785 -DE/DX = -0.0006 ! ! A10 A(4,3,5) 104.3387 -DE/DX = 0.002 ! ! A11 A(4,3,9) 110.1104 -DE/DX = -0.0018 ! ! A12 A(5,3,9) 109.0637 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.7367 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6448 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6208 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7787 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1627 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6913 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.8088 -DE/DX = 0.0 ! ! A20 A(3,9,14) 113.4871 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.9441 -DE/DX = 0.0 ! ! A22 A(10,9,14) 108.1579 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1497 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.2793 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1205 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9951 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.8707 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4726 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6464 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5171 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.3328 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.8011 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.3171 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4276 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8789 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8931 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.396 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3494 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2546 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6142 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8164 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5693 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9484 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9857 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0658 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6218 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1666 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2117 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0258 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0703 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9039 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5351 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.728 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7368 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.3479 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.7526 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.448 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4553 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8013 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.7673 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 10.5195 -DE/DX = -0.0015 ! ! D2 D(29,1,2,34) -177.4618 -DE/DX = 0.0015 ! ! D3 D(33,1,2,3) -175.5245 -DE/DX = -0.0015 ! ! D4 D(33,1,2,34) -3.5058 -DE/DX = 0.0015 ! ! D5 D(2,1,29,30) 120.1471 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.6067 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.252 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.9218 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.3244 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.3209 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -49.9998 -DE/DX = 0.0058 ! ! D12 D(1,2,3,5) -163.8402 -DE/DX = 0.003 ! ! D13 D(1,2,3,9) 73.9098 -DE/DX = 0.003 ! ! D14 D(34,2,3,4) 137.8349 -DE/DX = 0.0029 ! ! D15 D(34,2,3,5) 23.9944 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -98.2556 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 58.593 -DE/DX = 0.0006 ! ! D18 D(2,3,5,7) 178.6924 -DE/DX = 0.0006 ! ! D19 D(2,3,5,8) -60.7124 -DE/DX = 0.0006 ! ! D20 D(4,3,5,6) -58.6799 -DE/DX = -0.0009 ! ! D21 D(4,3,5,7) 61.4195 -DE/DX = -0.0009 ! ! D22 D(4,3,5,8) -177.9853 -DE/DX = -0.0009 ! ! D23 D(9,3,5,6) -176.3133 -DE/DX = 0.0003 ! ! D24 D(9,3,5,7) -56.2139 -DE/DX = 0.0003 ! ! D25 D(9,3,5,8) 64.3813 -DE/DX = 0.0003 ! ! D26 D(2,3,9,10) 62.5739 -DE/DX = 0.0008 ! ! D27 D(2,3,9,14) -57.8877 -DE/DX = 0.0008 ! ! D28 D(2,3,9,18) -177.9004 -DE/DX = 0.0008 ! ! D29 D(4,3,9,10) -173.7391 -DE/DX = -0.001 ! ! D30 D(4,3,9,14) 65.7992 -DE/DX = -0.001 ! ! D31 D(4,3,9,18) -54.2134 -DE/DX = -0.001 ! ! D32 D(5,3,9,10) -59.8123 -DE/DX = 0.0003 ! ! D33 D(5,3,9,14) 179.726 -DE/DX = 0.0003 ! ! D34 D(5,3,9,18) 59.7134 -DE/DX = 0.0003 ! ! D35 D(3,9,10,11) -178.8546 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.9682 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.1054 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.1579 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.7285 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.1979 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.0031 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.1106 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.0369 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.6722 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.8694 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.5842 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.8433 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.3016 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.2447 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.5057 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.9527 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.5937 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.22 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.7263 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.1065 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.9472 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.0203 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.0333 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9204 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1641 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0286 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8869 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9908 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1295 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0428 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9226 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0703 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9802 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8462 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0637 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0402 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9208 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9501 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.011 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0298 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9349 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9907 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0261 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0725 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9534 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8923 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01001544 RMS(Int)= 0.00512509 Iteration 2 RMS(Cart)= 0.00013113 RMS(Int)= 0.00512493 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00512493 Iteration 1 RMS(Cart)= 0.00601006 RMS(Int)= 0.00311104 Iteration 2 RMS(Cart)= 0.00362326 RMS(Int)= 0.00346225 Iteration 3 RMS(Cart)= 0.00219028 RMS(Int)= 0.00395484 Iteration 4 RMS(Cart)= 0.00132621 RMS(Int)= 0.00432303 Iteration 5 RMS(Cart)= 0.00080382 RMS(Int)= 0.00456559 Iteration 6 RMS(Cart)= 0.00048749 RMS(Int)= 0.00471869 Iteration 7 RMS(Cart)= 0.00029576 RMS(Int)= 0.00481356 Iteration 8 RMS(Cart)= 0.00017948 RMS(Int)= 0.00487183 Iteration 9 RMS(Cart)= 0.00010893 RMS(Int)= 0.00490743 Iteration 10 RMS(Cart)= 0.00006611 RMS(Int)= 0.00492913 Iteration 11 RMS(Cart)= 0.00004013 RMS(Int)= 0.00494233 Iteration 12 RMS(Cart)= 0.00002436 RMS(Int)= 0.00495036 Iteration 13 RMS(Cart)= 0.00001479 RMS(Int)= 0.00495524 Iteration 14 RMS(Cart)= 0.00000898 RMS(Int)= 0.00495820 Iteration 15 RMS(Cart)= 0.00000545 RMS(Int)= 0.00496000 Iteration 16 RMS(Cart)= 0.00000331 RMS(Int)= 0.00496109 Iteration 17 RMS(Cart)= 0.00000201 RMS(Int)= 0.00496175 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.00496215 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00496240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109483 0.487981 -0.055944 2 6 0 0.842670 -0.267797 0.775468 3 6 0 1.876103 0.152434 1.799394 4 1 0 2.547792 0.907091 1.361850 5 6 0 2.774579 -1.057164 2.172342 6 1 0 3.284086 -1.451210 1.283968 7 1 0 3.541951 -0.780265 2.902559 8 1 0 2.188158 -1.879425 2.600568 9 14 0 1.104742 0.879501 3.408061 10 6 0 0.078822 -0.468046 4.256597 11 1 0 -0.395598 -0.087717 5.169039 12 1 0 -0.720289 -0.808189 3.587281 13 1 0 0.673762 -1.345823 4.532647 14 6 0 -0.020136 2.370274 3.098405 15 1 0 -0.425073 2.724359 4.054255 16 1 0 0.507124 3.210715 2.633971 17 1 0 -0.864192 2.104883 2.453416 18 6 0 2.524551 1.430234 4.540061 19 6 0 3.349480 2.511481 4.173889 20 6 0 4.401257 2.936613 4.985870 21 6 0 4.655265 2.286098 6.195380 22 6 0 3.853023 1.212342 6.582646 23 6 0 2.803033 0.792759 5.762397 24 1 0 2.190468 -0.045949 6.085078 25 1 0 4.043601 0.701297 7.523285 26 1 0 5.473096 2.615240 6.831447 27 1 0 5.021438 3.774752 4.677387 28 1 0 3.169950 3.036427 3.236812 29 6 0 0.257474 1.959803 -0.325946 30 1 0 0.467232 2.133821 -1.390429 31 1 0 -0.664633 2.510426 -0.096514 32 1 0 1.068211 2.410951 0.252579 33 1 0 -0.622272 -0.024523 -0.681501 34 1 0 0.619426 -1.336730 0.785141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341644 0.000000 3 C 2.583760 1.514267 0.000000 4 H 2.851516 2.152127 1.100963 0.000000 5 C 3.802035 2.511301 1.552249 2.136967 0.000000 6 H 3.953977 2.760354 2.195394 2.471797 1.097305 7 H 4.705638 3.474660 2.204983 2.491848 1.094874 8 H 4.120990 2.781847 2.206289 3.070576 1.096988 9 Si 3.625350 2.883665 1.926508 2.504024 2.840075 10 C 4.417345 3.569570 3.106938 4.045538 3.458075 11 H 5.280813 4.568283 4.070971 4.914049 4.468786 12 H 3.954954 3.262078 3.295540 4.309882 3.778643 13 H 4.973571 3.912424 3.340819 4.317588 3.172979 14 C 3.675561 3.619378 3.194052 3.427942 4.518336 15 H 4.709657 4.616342 4.122451 4.403344 5.298989 16 H 3.847991 3.958114 3.453071 3.330060 4.854816 17 H 3.139952 3.370237 3.427684 3.777282 4.828892 18 C 5.276709 4.459170 3.092655 3.221063 3.443219 19 C 5.699440 5.055468 3.657071 3.335316 4.131818 20 C 7.059392 6.376463 4.927645 4.548386 5.149007 21 C 7.935768 7.101670 5.621473 5.450332 5.558706 22 C 7.655695 6.706442 5.283097 5.390132 5.075872 23 C 6.418815 5.462350 4.120025 4.409426 4.038752 24 H 6.505977 5.482494 4.301775 4.831652 4.083289 25 H 8.542102 7.531146 6.145098 6.343744 5.773664 26 H 8.984973 8.150315 6.657727 6.433636 6.517346 27 H 7.571961 7.002092 5.594387 5.033407 5.888211 28 H 5.167521 4.732055 3.472409 2.904588 4.248164 29 C 1.503683 2.552992 3.225463 3.033548 4.656109 30 H 2.148865 3.255738 4.010708 3.661780 5.310326 31 H 2.165914 3.278847 3.950940 3.875201 5.450099 32 H 2.170751 2.738608 2.854159 2.383535 4.315670 33 H 1.090617 2.080383 3.525341 3.884906 4.555147 34 H 2.072929 1.092038 2.196715 3.014287 2.578211 6 7 8 9 10 6 H 0.000000 7 H 1.771016 0.000000 8 H 1.765747 1.769776 0.000000 9 Si 3.833213 2.991712 3.072053 0.000000 10 C 4.480720 3.731509 3.030465 1.894309 0.000000 11 H 5.522044 4.595742 4.059933 2.507503 1.096483 12 H 4.664091 4.316979 3.252723 2.492219 1.096477 13 H 4.168790 3.347170 2.512181 2.530317 1.095742 14 C 5.367850 4.759487 4.815013 1.893051 3.067126 15 H 6.234399 5.417201 5.489718 2.482217 3.238256 16 H 5.591741 5.020979 5.360645 2.528027 4.043469 17 H 5.587631 5.285821 5.021275 2.507910 3.280351 18 C 4.413814 2.933057 3.850797 1.897521 3.108924 19 C 4.904981 3.533966 4.806668 2.879010 4.425113 20 C 5.848516 4.346697 5.812202 4.193829 5.550404 21 C 6.322149 4.635162 6.029998 4.727988 5.682254 22 C 5.957700 4.196462 5.309213 4.212104 4.741181 23 C 5.032209 3.346502 4.185188 2.904240 3.358330 24 H 5.120685 3.534707 3.937442 3.033427 2.824988 25 H 6.643736 4.878298 5.859688 5.060012 5.268594 26 H 7.218193 5.540301 6.992365 5.815056 6.725674 27 H 6.468722 5.107551 6.656604 5.033307 6.527469 28 H 4.895458 3.849318 5.053150 2.991110 4.782924 29 C 4.836033 5.359011 5.199202 3.978407 5.189034 30 H 5.285784 6.031213 5.915723 5.000524 6.229725 31 H 5.761308 6.125229 5.889266 4.251194 5.326687 32 H 4.570575 4.829663 5.017436 3.507669 5.029878 33 H 4.599797 5.545934 4.702250 4.530381 5.007300 34 H 2.713365 3.651611 2.459922 3.467985 3.619098 11 12 13 14 15 11 H 0.000000 12 H 1.768181 0.000000 13 H 1.769564 1.768091 0.000000 14 C 3.235771 3.291176 4.043256 0.000000 15 H 3.025125 3.575488 4.242956 1.096813 0.000000 16 H 4.256892 4.308936 4.939107 1.095465 1.767128 17 H 3.521603 3.129273 4.312294 1.094931 1.771796 18 C 3.350680 4.055529 3.336460 3.072048 3.257460 19 C 4.666022 5.284633 4.708181 3.539904 3.782444 20 C 5.673618 6.496909 5.695515 4.840659 4.920002 21 C 5.674468 6.728549 5.639849 5.608718 5.530490 22 C 4.662533 5.828374 4.566662 5.336863 5.194329 23 C 3.370245 4.439365 3.258775 4.189951 4.131524 24 H 2.743831 3.910564 2.529845 4.432282 4.317395 25 H 5.086404 6.361237 4.948782 6.235304 6.007994 26 H 6.671667 7.784761 6.633861 6.646143 6.520207 27 H 6.671182 7.426918 6.718893 5.466554 5.581765 28 H 5.119268 5.480681 5.207135 3.261835 3.699971 29 C 5.900314 4.891947 5.891212 3.460019 4.498508 30 H 6.978992 5.902815 6.872656 4.521401 5.548831 31 H 5.877821 4.958492 6.171797 3.262289 4.163177 32 H 5.705932 4.968081 5.708583 3.047110 4.096445 33 H 5.855270 4.341225 5.532890 4.515009 5.479290 34 H 4.669997 3.150583 3.747910 4.416119 5.317003 16 17 18 19 20 16 H 0.000000 17 H 1.770867 0.000000 18 C 3.297469 4.036436 0.000000 19 C 3.307456 4.569506 1.408434 0.000000 20 C 4.557502 5.901699 2.447437 1.395093 0.000000 21 C 5.544874 6.670797 2.830641 2.417085 1.396641 22 C 5.548024 6.332400 2.446317 2.782702 2.413166 23 C 4.572172 5.110730 1.406425 2.403324 2.784498 24 H 5.034843 5.210182 2.162823 3.396528 3.871889 25 H 6.535231 7.194447 3.426148 3.870016 3.400446 26 H 6.529492 7.719381 3.917730 3.403399 2.158304 27 H 4.987256 6.509620 3.427837 2.155182 1.087319 28 H 2.735769 4.213761 2.166761 1.088996 2.141327 29 C 3.223075 3.000672 5.394266 5.487564 6.807384 30 H 4.166184 4.068005 6.316511 6.277867 7.535132 31 H 3.052698 2.589678 5.730230 5.860840 7.188567 32 H 2.573998 2.944748 4.633059 4.537727 5.812879 33 H 4.768086 3.797446 6.267657 6.766161 8.131621 34 H 4.910197 4.102312 5.038354 5.809090 7.085889 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418326 1.396903 0.000000 24 H 3.394971 2.143585 1.087561 0.000000 25 H 2.156167 1.087331 2.155946 2.461894 0.000000 26 H 1.087089 2.157467 3.404930 4.291228 2.487021 27 H 2.157424 3.400169 3.871802 4.959208 4.301328 28 H 3.394449 3.871496 3.398125 4.309646 4.958826 29 C 7.872403 7.824021 6.701476 6.990045 8.805057 30 H 8.666447 8.711064 7.643123 7.975221 9.710656 31 H 8.242546 8.167338 7.021533 7.273152 9.137930 32 H 6.942581 7.018660 5.998854 6.427586 8.039841 33 H 8.971224 8.621249 7.343329 7.327930 9.466557 34 H 7.660520 7.110906 5.837460 5.676586 7.828226 26 27 28 29 30 26 H 0.000000 27 H 2.487657 0.000000 28 H 4.289905 2.459347 0.000000 29 C 8.880348 7.143020 4.725979 0.000000 30 H 9.637929 7.762206 5.434219 1.098820 0.000000 31 H 9.256314 7.531272 5.108010 1.098228 1.759876 32 H 7.919991 6.088258 3.703265 1.093398 1.771285 33 H 10.028272 8.660464 6.253282 2.199528 2.519532 34 H 8.702528 7.788102 5.624977 3.497521 4.098901 31 32 33 34 31 H 0.000000 32 H 1.770454 0.000000 33 H 2.601916 3.108339 0.000000 34 H 4.150509 3.811843 2.326959 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0673465 0.3446922 0.3292327 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.3987179631 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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-13362/153676/Gau-20537.chk" B after Tr= -0.006298 -0.001468 0.003542 Rot= 1.000000 -0.000021 -0.000285 -0.000093 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) = -796.938361842 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 0.005227872 -0.000545239 -0.004723279 2 6 -0.006040597 0.000873434 0.006881059 3 6 0.005256114 -0.004765018 -0.003542928 4 1 -0.002744083 0.002954505 0.001474819 5 6 0.000295750 0.001292211 -0.001798128 6 1 0.000125623 -0.000125066 0.000027748 7 1 -0.000057796 0.000076402 -0.000049068 8 1 -0.000209050 0.000315351 -0.000116178 9 14 -0.000537319 -0.000620470 0.000656213 10 6 -0.000067797 0.000136484 0.000246163 11 1 -0.000056031 -0.000082919 0.000033094 12 1 -0.000019442 -0.000002595 -0.000003796 13 1 0.000003879 0.000004663 0.000015904 14 6 0.000137727 0.000024630 -0.000285636 15 1 0.000016475 0.000006652 -0.000038587 16 1 0.000034449 0.000030708 -0.000051303 17 1 -0.000023041 -0.000049856 -0.000215563 18 6 0.000022394 0.000049120 0.000008736 19 6 0.000020329 -0.000024363 0.000035464 20 6 0.000014966 0.000005569 -0.000004534 21 6 0.000001648 -0.000001235 0.000000513 22 6 -0.000004036 -0.000004550 -0.000011268 23 6 0.000009239 -0.000009343 0.000001821 24 1 -0.000016912 0.000007334 -0.000016241 25 1 0.000000825 0.000001992 -0.000000241 26 1 -0.000001104 0.000001733 -0.000002281 27 1 0.000000747 -0.000001271 0.000000305 28 1 -0.000002472 0.000027183 0.000007662 29 6 -0.000321200 -0.000017302 0.000406110 30 1 -0.000009624 -0.000020101 0.000038545 31 1 0.000018157 0.000063122 0.000096376 32 1 -0.000027130 0.000134976 0.000096699 33 1 -0.000082148 0.000016884 0.000160956 34 1 -0.000966412 0.000246375 0.000670843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881059 RMS 0.001482585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847454 RMS 0.000557844 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 --- 0.00045 0.00101 0.00141 0.00212 0.00291 Eigenvalues --- 0.00382 0.01212 0.01330 0.01852 0.02017 Eigenvalues --- 0.02055 0.02143 0.02184 0.02304 0.02409 Eigenvalues --- 0.02422 0.02495 0.02543 0.02848 0.03037 Eigenvalues --- 0.03351 0.03647 0.03919 0.04355 0.04708 Eigenvalues --- 0.04786 0.05187 0.05363 0.05482 0.05555 Eigenvalues --- 0.06767 0.06886 0.08174 0.08807 0.11362 Eigenvalues --- 0.12251 0.12834 0.12926 0.13093 0.13283 Eigenvalues --- 0.13737 0.13900 0.14284 0.14311 0.14501 Eigenvalues --- 0.14967 0.15122 0.15535 0.15913 0.15980 Eigenvalues --- 0.16029 0.16121 0.16323 0.16771 0.17071 Eigenvalues --- 0.17119 0.18717 0.19629 0.19869 0.20103 Eigenvalues --- 0.20539 0.21782 0.21983 0.23355 0.27536 Eigenvalues --- 0.29855 0.32513 0.33317 0.33499 0.33836 Eigenvalues --- 0.33882 0.33926 0.34060 0.34102 0.34130 Eigenvalues --- 0.34278 0.34321 0.34431 0.34574 0.34695 Eigenvalues --- 0.34743 0.34989 0.35100 0.35132 0.35151 Eigenvalues --- 0.35161 0.35197 0.35323 0.37911 0.41542 Eigenvalues --- 0.41748 0.45542 0.45804 0.46743 0.60604 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.57762672D-04 EMin= 4.52563676D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02547969 RMS(Int)= 0.00018308 Iteration 2 RMS(Cart)= 0.00028441 RMS(Int)= 0.00002502 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002502 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000205 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53534 -0.00040 0.00000 -0.00014 -0.00014 2.53520 R2 2.84155 0.00001 0.00000 -0.00012 -0.00012 2.84143 R3 2.06097 -0.00005 0.00000 -0.00008 -0.00008 2.06089 R4 2.86155 -0.00116 0.00000 -0.00295 -0.00295 2.85860 R5 2.06365 -0.00004 0.00000 -0.00007 -0.00007 2.06358 R6 2.08052 -0.00023 0.00000 -0.00068 -0.00068 2.07984 R7 2.93333 -0.00159 0.00000 -0.00293 -0.00293 2.93040 R8 3.64057 0.00031 0.00000 -0.00056 -0.00056 3.64001 R9 2.07361 0.00008 0.00000 -0.00006 -0.00006 2.07354 R10 2.06901 -0.00005 0.00000 -0.00003 -0.00003 2.06898 R11 2.07301 -0.00017 0.00000 0.00031 0.00031 2.07332 R12 3.57973 0.00017 0.00000 -0.00010 -0.00010 3.57963 R13 3.57735 0.00001 0.00000 -0.00025 -0.00025 3.57710 R14 3.58580 0.00006 0.00000 -0.00024 -0.00024 3.58556 R15 2.07205 0.00002 0.00000 -0.00003 -0.00003 2.07202 R16 2.07204 0.00002 0.00000 -0.00011 -0.00011 2.07193 R17 2.07065 0.00000 0.00000 0.00024 0.00024 2.07090 R18 2.07268 -0.00004 0.00000 -0.00023 -0.00023 2.07244 R19 2.07013 0.00006 0.00000 0.00027 0.00027 2.07040 R20 2.06912 0.00016 0.00000 0.00025 0.00025 2.06937 R21 2.66155 0.00002 0.00000 -0.00001 -0.00001 2.66154 R22 2.65776 -0.00002 0.00000 0.00010 0.00010 2.65785 R23 2.63634 0.00001 0.00000 0.00004 0.00004 2.63638 R24 2.05790 0.00001 0.00000 -0.00007 -0.00007 2.05784 R25 2.63927 -0.00001 0.00000 -0.00007 -0.00007 2.63920 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63650 0.00000 0.00000 0.00002 0.00002 2.63653 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63976 -0.00001 0.00000 -0.00007 -0.00007 2.63970 R30 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R31 2.05519 0.00000 0.00000 0.00002 0.00002 2.05522 R32 2.07647 -0.00004 0.00000 -0.00010 -0.00010 2.07637 R33 2.07535 0.00004 0.00000 0.00009 0.00009 2.07544 R34 2.06622 0.00009 0.00000 0.00019 0.00019 2.06642 A1 2.22544 -0.00021 0.00000 -0.00058 -0.00061 2.22483 A2 2.04586 0.00006 0.00000 0.00115 0.00112 2.04698 A3 2.00756 0.00018 0.00000 0.00071 0.00068 2.00824 A4 2.25965 -0.00101 0.00000 -0.00493 -0.00504 2.25461 A5 2.03217 0.00045 0.00000 -0.00012 -0.00023 2.03194 A6 1.98796 0.00069 0.00000 0.00294 0.00283 1.99079 A7 1.91544 0.00037 0.00000 -0.00142 -0.00154 1.91390 A8 1.91902 0.00019 0.00000 -0.00479 -0.00482 1.91421 A9 1.97807 -0.00124 0.00000 -0.00414 -0.00412 1.97395 A10 1.85094 0.00037 0.00000 -0.01863 -0.01872 1.83222 A11 1.89382 -0.00096 0.00000 0.01777 0.01783 1.91166 A12 1.90205 0.00138 0.00000 0.01050 0.01052 1.91256 A13 1.93273 0.00035 0.00000 0.00165 0.00165 1.93437 A14 1.94857 -0.00008 0.00000 -0.00074 -0.00074 1.94782 A15 1.94816 -0.00055 0.00000 -0.00125 -0.00125 1.94691 A16 1.88109 -0.00006 0.00000 0.00087 0.00087 1.88196 A17 1.87034 0.00010 0.00000 0.00006 0.00006 1.87040 A18 1.87957 0.00026 0.00000 -0.00054 -0.00055 1.87902 A19 1.89907 0.00048 0.00000 0.00303 0.00303 1.90211 A20 1.98071 -0.00083 0.00000 -0.01374 -0.01373 1.96698 A21 1.88398 0.00017 0.00000 0.00324 0.00324 1.88722 A22 1.88773 0.00021 0.00000 0.00423 0.00423 1.89196 A23 1.92247 -0.00032 0.00000 -0.00040 -0.00042 1.92205 A24 1.88982 0.00028 0.00000 0.00374 0.00373 1.89355 A25 1.93942 0.00015 0.00000 0.00044 0.00044 1.93986 A26 1.91978 -0.00002 0.00000 0.00033 0.00033 1.92011 A27 1.96997 -0.00003 0.00000 -0.00087 -0.00087 1.96910 A28 1.87574 -0.00006 0.00000 0.00024 0.00024 1.87597 A29 1.87879 -0.00006 0.00000 -0.00022 -0.00022 1.87856 A30 1.87652 0.00001 0.00000 0.00012 0.00012 1.87664 A31 1.90822 0.00006 0.00000 0.00522 0.00522 1.91344 A32 1.96873 -0.00003 0.00000 -0.00256 -0.00256 1.96617 A33 1.94287 -0.00008 0.00000 -0.00281 -0.00282 1.94005 A34 1.87496 0.00000 0.00000 0.00062 0.00063 1.87559 A35 1.88284 0.00006 0.00000 0.00065 0.00065 1.88350 A36 1.88309 -0.00001 0.00000 -0.00095 -0.00096 1.88213 A37 2.10130 0.00011 0.00000 0.00067 0.00067 2.10197 A38 2.13541 -0.00010 0.00000 -0.00059 -0.00059 2.13481 A39 2.04648 -0.00001 0.00000 -0.00009 -0.00009 2.04639 A40 2.12257 0.00001 0.00000 0.00005 0.00005 2.12261 A41 2.09119 0.00001 0.00000 0.00013 0.00013 2.09132 A42 2.06943 -0.00002 0.00000 -0.00018 -0.00018 2.06925 A43 2.09350 0.00000 0.00000 0.00002 0.00002 2.09351 A44 2.09415 0.00000 0.00000 -0.00013 -0.00013 2.09402 A45 2.09554 0.00000 0.00000 0.00011 0.00011 2.09565 A46 2.08779 0.00000 0.00000 -0.00004 -0.00004 2.08775 A47 2.09730 0.00000 0.00000 0.00008 0.00008 2.09738 A48 2.09809 0.00000 0.00000 -0.00004 -0.00004 2.09805 A49 2.09484 0.00000 0.00000 0.00004 0.00004 2.09489 A50 2.09562 0.00000 0.00000 -0.00005 -0.00005 2.09558 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12119 0.00001 0.00000 0.00002 0.00002 2.12121 A53 2.08965 -0.00003 0.00000 0.00007 0.00007 2.08972 A54 2.07234 0.00002 0.00000 -0.00009 -0.00009 2.07225 A55 1.92597 -0.00001 0.00000 0.00220 0.00220 1.92816 A56 1.95045 0.00001 0.00000 -0.00227 -0.00227 1.94819 A57 1.96258 0.00010 0.00000 0.00085 0.00085 1.96343 A58 1.85799 0.00002 0.00000 0.00011 0.00011 1.85810 A59 1.88145 0.00000 0.00000 0.00060 0.00060 1.88206 A60 1.88091 -0.00014 0.00000 -0.00151 -0.00151 1.87939 D1 0.16141 -0.00148 0.00000 -0.00304 -0.00306 0.15834 D2 -3.07510 0.00039 0.00000 -0.03221 -0.03220 -3.10729 D3 -3.08567 -0.00107 0.00000 0.01261 0.01259 -3.07308 D4 -0.03899 0.00079 0.00000 -0.01656 -0.01654 -0.05553 D5 2.09689 0.00021 0.00000 0.00767 0.00767 2.10457 D6 -2.12249 0.00024 0.00000 0.00780 0.00780 -2.11469 D7 -0.00444 0.00014 0.00000 0.00480 0.00480 0.00036 D8 -0.94118 -0.00019 0.00000 -0.00771 -0.00771 -0.94889 D9 1.12262 -0.00016 0.00000 -0.00758 -0.00758 1.11504 D10 -3.04252 -0.00025 0.00000 -0.01058 -0.01058 -3.05310 D11 -0.78540 0.00385 0.00000 0.00000 0.00000 -0.78540 D12 -2.81496 0.00308 0.00000 0.02617 0.02619 -2.78877 D13 1.33479 0.00202 0.00000 0.01901 0.01902 1.35381 D14 2.44914 0.00203 0.00000 0.02869 0.02869 2.47784 D15 0.41959 0.00126 0.00000 0.05487 0.05488 0.47447 D16 -1.71385 0.00020 0.00000 0.04770 0.04771 -1.66614 D17 1.03204 0.00039 0.00000 -0.00843 -0.00838 1.02365 D18 3.12816 0.00049 0.00000 -0.00671 -0.00667 3.12150 D19 -1.05024 0.00038 0.00000 -0.00879 -0.00874 -1.05898 D20 -1.03766 -0.00036 0.00000 0.00639 0.00631 -1.03135 D21 1.05847 -0.00026 0.00000 0.00811 0.00803 1.06649 D22 -3.11993 -0.00036 0.00000 0.00603 0.00595 -3.11399 D23 -3.07327 -0.00011 0.00000 -0.00970 -0.00966 -3.08293 D24 -0.97714 -0.00001 0.00000 -0.00798 -0.00794 -0.98508 D25 1.12764 -0.00012 0.00000 -0.01005 -0.01002 1.11762 D26 1.10311 0.00048 0.00000 -0.02576 -0.02575 1.07735 D27 -0.99936 0.00041 0.00000 -0.02433 -0.02432 -1.02369 D28 -3.09396 0.00047 0.00000 -0.02267 -0.02266 -3.11662 D29 -3.04780 -0.00058 0.00000 -0.01752 -0.01757 -3.06537 D30 1.13291 -0.00064 0.00000 -0.01609 -0.01613 1.11677 D31 -0.96169 -0.00059 0.00000 -0.01443 -0.01447 -0.97616 D32 -1.03974 0.00007 0.00000 -0.02446 -0.02443 -1.06417 D33 3.14097 0.00001 0.00000 -0.02303 -0.02299 3.11798 D34 1.04637 0.00006 0.00000 -0.02137 -0.02133 1.02504 D35 -3.12155 0.00030 0.00000 -0.01092 -0.01092 -3.13246 D36 -1.04660 0.00031 0.00000 -0.01013 -0.01013 -1.05673 D37 1.04908 0.00029 0.00000 -0.01033 -0.01033 1.03875 D38 -0.96263 -0.00029 0.00000 -0.02321 -0.02321 -0.98584 D39 1.11232 -0.00028 0.00000 -0.02243 -0.02243 1.08989 D40 -3.07519 -0.00030 0.00000 -0.02263 -0.02263 -3.09781 D41 1.09967 -0.00001 0.00000 -0.01643 -0.01643 1.08324 D42 -3.10857 0.00001 0.00000 -0.01565 -0.01565 -3.12422 D43 -1.01289 -0.00002 0.00000 -0.01584 -0.01584 -1.02873 D44 3.13594 0.00011 0.00000 -0.00526 -0.00526 3.13068 D45 -1.06232 0.00013 0.00000 -0.00256 -0.00256 -1.06488 D46 1.05745 0.00004 0.00000 -0.00768 -0.00767 1.04978 D47 1.02707 -0.00012 0.00000 -0.00326 -0.00325 1.02382 D48 3.11199 -0.00009 0.00000 -0.00055 -0.00055 3.11144 D49 -1.05142 -0.00018 0.00000 -0.00567 -0.00566 -1.05708 D50 -1.05596 -0.00001 0.00000 -0.00726 -0.00726 -1.06323 D51 1.02896 0.00001 0.00000 -0.00455 -0.00456 1.02440 D52 -3.13446 -0.00008 0.00000 -0.00967 -0.00967 3.13906 D53 1.17317 -0.00041 0.00000 0.00592 0.00592 1.17909 D54 -1.96749 -0.00040 0.00000 0.00885 0.00884 -1.95864 D55 -3.03877 0.00009 0.00000 0.01128 0.01129 -3.02749 D56 0.10376 0.00010 0.00000 0.01421 0.01421 0.11797 D57 -0.97776 0.00033 0.00000 0.01838 0.01838 -0.95938 D58 2.16477 0.00034 0.00000 0.02130 0.02130 2.18607 D59 -3.14021 0.00002 0.00000 0.00278 0.00279 -3.13742 D60 0.00286 0.00002 0.00000 0.00279 0.00279 0.00565 D61 0.00050 0.00001 0.00000 0.00001 0.00001 0.00050 D62 -3.13962 0.00001 0.00000 0.00001 0.00001 -3.13961 D63 3.14144 -0.00002 0.00000 -0.00288 -0.00288 3.13856 D64 -0.00225 -0.00001 0.00000 -0.00309 -0.00309 -0.00534 D65 0.00075 -0.00001 0.00000 -0.00005 -0.00005 0.00071 D66 3.14025 0.00000 0.00000 -0.00025 -0.00025 3.14000 D67 -0.00123 0.00000 0.00000 0.00005 0.00005 -0.00118 D68 -3.14125 0.00000 0.00000 0.00010 0.00010 -3.14115 D69 3.13891 -0.00001 0.00000 0.00004 0.00004 3.13895 D70 -0.00111 0.00000 0.00000 0.00009 0.00009 -0.00102 D71 0.00071 0.00000 0.00000 -0.00006 -0.00007 0.00064 D72 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D73 3.14073 0.00000 0.00000 -0.00012 -0.00012 3.14061 D74 -0.00019 0.00000 0.00000 -0.00005 -0.00005 -0.00024 D75 0.00052 0.00000 0.00000 0.00003 0.00003 0.00054 D76 -3.14046 0.00000 0.00000 0.00015 0.00015 -3.14032 D77 3.14143 0.00000 0.00000 -0.00004 -0.00004 3.14139 D78 0.00045 0.00000 0.00000 0.00008 0.00008 0.00054 D79 -0.00127 0.00000 0.00000 0.00003 0.00003 -0.00124 D80 -3.14079 0.00000 0.00000 0.00023 0.00024 -3.14055 D81 3.13971 0.00000 0.00000 -0.00009 -0.00009 3.13962 D82 0.00019 0.00000 0.00000 0.00011 0.00011 0.00031 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.101521 0.001800 NO RMS Displacement 0.025426 0.001200 NO Predicted change in Energy=-1.316445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098910 0.468764 -0.046127 2 6 0 0.836112 -0.276230 0.791326 3 6 0 1.875024 0.163643 1.799025 4 1 0 2.541361 0.910772 1.341727 5 6 0 2.796927 -1.031629 2.154106 6 1 0 3.292713 -1.422133 1.256493 7 1 0 3.575127 -0.742321 2.867838 8 1 0 2.230153 -1.859955 2.597261 9 14 0 1.106266 0.886907 3.410297 10 6 0 0.070621 -0.455345 4.255291 11 1 0 -0.392414 -0.077558 5.174591 12 1 0 -0.737197 -0.780913 3.589280 13 1 0 0.657950 -1.341997 4.519536 14 6 0 -0.007044 2.382037 3.081254 15 1 0 -0.425349 2.745344 4.027699 16 1 0 0.532190 3.215962 2.618489 17 1 0 -0.841670 2.116301 2.424027 18 6 0 2.523759 1.430905 4.548226 19 6 0 3.347548 2.516537 4.192642 20 6 0 4.399544 2.934235 5.008227 21 6 0 4.654991 2.271576 6.210782 22 6 0 3.853889 1.193230 6.587559 23 6 0 2.803677 0.781197 5.763833 24 1 0 2.191958 -0.061166 6.078542 25 1 0 4.045513 0.672814 7.522828 26 1 0 5.472964 2.594831 6.849671 27 1 0 5.018666 3.776089 4.707854 28 1 0 3.167074 3.051004 3.261185 29 6 0 0.246399 1.936913 -0.335357 30 1 0 0.443397 2.100256 -1.403908 31 1 0 -0.672817 2.490059 -0.100249 32 1 0 1.063154 2.394655 0.229556 33 1 0 -0.646674 -0.048636 -0.650909 34 1 0 0.591863 -1.339503 0.838864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341570 0.000000 3 C 2.579198 1.512707 0.000000 4 H 2.843779 2.149370 1.100603 0.000000 5 C 3.790976 2.504514 1.550698 2.120895 0.000000 6 H 3.933534 2.750339 2.195193 2.452394 1.097272 7 H 4.694891 3.468623 2.203063 2.475964 1.094855 8 H 4.117356 2.777217 2.204143 3.057800 1.097152 9 Si 3.624427 2.878346 1.926213 2.517747 2.849058 10 C 4.399656 3.552057 3.110025 4.057054 3.489961 11 H 5.272169 4.556507 4.073561 4.926934 4.495050 12 H 3.934076 3.249392 3.304678 4.319981 3.822645 13 H 4.943345 3.881642 3.339072 4.326739 3.204186 14 C 3.667745 3.608471 3.179238 3.418324 4.513864 15 H 4.696139 4.603836 4.113864 4.402439 5.306500 16 H 3.851625 3.953012 3.433857 3.313728 4.835982 17 H 3.114600 3.347368 3.403517 3.750944 4.818891 18 C 5.283341 4.458336 3.095952 3.248459 3.445361 19 C 5.719632 5.067130 3.665220 3.369886 4.128958 20 C 7.079583 6.386500 4.934405 4.581535 5.142223 21 C 7.947132 7.102510 5.624517 5.479681 5.551593 22 C 7.657056 6.697956 5.282615 5.414911 5.071753 23 C 6.416309 5.451173 4.118674 4.431774 4.039370 24 H 6.494093 5.462528 4.297121 4.848108 4.087662 25 H 8.538524 7.517583 6.142654 6.365933 5.769512 26 H 8.997369 8.151498 6.660696 6.462800 6.508511 27 H 7.598864 7.018136 5.602993 5.067335 5.879788 28 H 5.198068 4.754374 3.484847 2.942181 4.246237 29 C 1.503619 2.552485 3.217528 3.021991 4.638411 30 H 2.150351 3.258983 4.007344 3.654428 5.292190 31 H 2.164284 3.274772 3.938393 3.860620 5.433556 32 H 2.171365 2.738752 2.846011 2.371483 4.295264 33 H 1.090578 2.080985 3.522244 3.880030 4.548932 34 H 2.072689 1.092001 2.197239 3.019462 2.585915 6 7 8 9 10 6 H 0.000000 7 H 1.771534 0.000000 8 H 1.765894 1.769541 0.000000 9 Si 3.840715 3.007312 3.077239 0.000000 10 C 4.506590 3.780073 3.063588 1.894259 0.000000 11 H 5.544325 4.637284 4.086248 2.507781 1.096466 12 H 4.700344 4.372426 3.309622 2.492391 1.096419 13 H 4.194741 3.405531 2.536778 2.529705 1.095871 14 C 5.356291 4.758057 4.820144 1.892919 3.071665 15 H 6.234696 5.432577 5.505145 2.486125 3.246874 16 H 5.566637 4.998965 5.352426 2.526068 4.046067 17 H 5.565679 5.279848 5.027596 2.505712 3.286208 18 C 4.423418 2.941427 3.836956 1.897395 3.108318 19 C 4.912952 3.525202 4.790354 2.879428 4.424281 20 C 5.854786 4.333358 5.788201 4.194116 5.549391 21 C 6.328054 4.628710 6.000576 4.727946 5.681240 22 C 5.964504 4.202427 5.280241 4.211682 4.740295 23 C 5.040827 3.361998 4.163147 2.903707 3.357728 24 H 5.129917 3.561706 3.918726 3.032672 2.824835 25 H 6.649997 4.888026 5.828521 5.059439 5.267761 26 H 7.223097 5.531127 6.960168 5.815011 6.724559 27 H 6.473972 5.087778 6.632903 5.033677 6.526331 28 H 4.903420 3.835433 5.043425 2.992070 4.782338 29 C 4.805955 5.340335 5.191505 3.983943 5.179560 30 H 5.253909 6.011305 5.906363 5.008810 6.220658 31 H 5.733361 6.107606 5.884421 4.249607 5.310257 32 H 4.537996 4.807407 5.006957 3.520267 5.031318 33 H 4.587314 5.539530 4.701874 4.521220 4.975009 34 H 2.734197 3.656943 2.459029 3.440026 3.567268 11 12 13 14 15 11 H 0.000000 12 H 1.768275 0.000000 13 H 1.769510 1.768227 0.000000 14 C 3.252718 3.285646 4.047134 0.000000 15 H 3.047166 3.567065 4.256970 1.096691 0.000000 16 H 4.270342 4.304508 4.940119 1.095607 1.767550 17 H 3.546893 3.124513 4.312753 1.095064 1.772225 18 C 3.342433 4.055312 3.342312 3.075975 3.270464 19 C 4.656272 5.284162 4.714772 3.536462 3.783426 20 C 5.662281 6.496294 5.703025 4.841091 4.927140 21 C 5.662898 6.727975 5.647526 5.616112 5.549789 22 C 4.652146 5.827949 4.573633 5.349228 5.222434 23 C 3.361497 4.439218 3.265022 4.202270 4.159164 24 H 2.737950 3.910806 2.534601 4.448435 4.351177 25 H 5.076658 6.360851 4.955280 6.250779 6.041515 26 H 6.659595 7.784080 6.641724 6.654076 6.540357 27 H 6.659446 7.426132 6.726522 5.463238 5.582325 28 H 5.110673 5.480380 5.213214 3.248833 3.685984 29 C 5.901330 4.874096 5.872870 3.454794 4.487880 30 H 6.979835 5.884460 6.854365 4.516522 5.538340 31 H 5.873263 4.931129 6.148008 3.252212 4.143231 32 H 5.716982 4.961174 5.703568 3.045926 4.094450 33 H 5.831118 4.303908 5.487106 4.499593 5.453868 34 H 4.621670 3.105352 3.681266 4.385985 5.281038 16 17 18 19 20 16 H 0.000000 17 H 1.770469 0.000000 18 C 3.297978 4.038330 0.000000 19 C 3.300515 4.564838 1.408426 0.000000 20 C 4.554848 5.900630 2.447482 1.395115 0.000000 21 C 5.549227 6.676594 2.830718 2.417085 1.396606 22 C 5.556856 6.343133 2.446347 2.782652 2.413115 23 C 4.580494 5.121071 1.406476 2.403298 2.784475 24 H 5.046420 5.224915 2.162922 3.396551 3.871877 25 H 6.547028 7.208743 3.426177 3.869962 3.400379 26 H 6.534520 7.725925 3.917803 3.403428 2.158319 27 H 4.980729 6.504945 3.427816 2.155122 1.087315 28 H 2.717146 4.200540 2.166806 1.088962 2.141208 29 C 3.231540 2.971578 5.412190 5.518683 6.840844 30 H 4.175208 4.037913 6.340650 6.318920 7.580375 31 H 3.061130 2.557377 5.740055 5.881577 7.212674 32 H 2.581370 2.919168 4.659731 4.575955 5.853063 33 H 4.768258 3.765661 6.266714 6.781881 8.147862 34 H 4.891103 4.063292 5.016648 5.806089 7.081445 21 22 23 24 25 21 C 0.000000 22 C 1.395190 0.000000 23 C 2.418337 1.396868 0.000000 24 H 3.394952 2.143507 1.087574 0.000000 25 H 2.156147 1.087327 2.155914 2.461779 0.000000 26 H 1.087085 2.157450 3.404909 4.291149 2.486948 27 H 2.157455 3.400170 3.871775 4.959192 4.301328 28 H 3.394337 3.871408 3.398136 4.309750 4.958734 29 C 7.899343 7.841799 6.713827 6.993970 8.819426 30 H 8.703469 8.736000 7.660767 7.982246 9.731364 31 H 8.262105 8.179218 7.028063 7.272766 9.147476 32 H 6.977930 7.046689 6.021702 6.443282 8.065421 33 H 8.976293 8.613520 7.330925 7.303663 9.452359 34 H 7.642408 7.078351 5.800415 5.625715 7.787971 26 27 28 29 30 26 H 0.000000 27 H 2.487797 0.000000 28 H 4.289808 2.459063 0.000000 29 C 8.909234 7.182693 4.765150 0.000000 30 H 9.677949 7.816338 5.485019 1.098768 0.000000 31 H 9.278091 7.560735 5.134069 1.098274 1.759945 32 H 7.956910 6.132666 3.748073 1.093501 1.771715 33 H 10.034769 8.685675 6.281475 2.199899 2.524480 34 H 8.685271 7.793263 5.637012 3.497577 4.109016 31 32 33 34 31 H 0.000000 32 H 1.769595 0.000000 33 H 2.597861 3.109406 0.000000 34 H 4.140881 3.812783 2.328033 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0739471 0.3435573 0.3288354 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.3933242114 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002623 0.002037 0.002202 Rot= 1.000000 -0.000215 0.000235 0.000050 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) = -796.938492620 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 0.004646070 -0.000553265 -0.004519735 2 6 -0.008124501 0.001990321 0.007579381 3 6 0.007521678 -0.006245517 -0.004985424 4 1 -0.003951101 0.004724578 0.002018707 5 6 -0.000034144 -0.000006323 -0.000043712 6 1 0.000008332 0.000006144 -0.000009160 7 1 0.000008159 0.000008038 0.000005159 8 1 0.000016778 0.000004564 -0.000031751 9 14 0.000001322 0.000011996 -0.000011212 10 6 0.000035171 0.000011702 0.000019639 11 1 -0.000016824 -0.000001955 -0.000002085 12 1 -0.000020198 -0.000012209 0.000015194 13 1 -0.000015032 0.000007214 -0.000008832 14 6 -0.000014789 0.000001072 -0.000029613 15 1 0.000000336 0.000017511 0.000011316 16 1 0.000005927 -0.000002095 0.000020926 17 1 0.000001232 0.000008373 -0.000012335 18 6 -0.000005650 -0.000005297 0.000028324 19 6 0.000016759 0.000010487 -0.000006105 20 6 -0.000017049 -0.000002068 -0.000021083 21 6 -0.000005078 -0.000011904 0.000011113 22 6 0.000003002 0.000000251 0.000005920 23 6 -0.000008011 0.000005248 0.000000443 24 1 0.000003619 0.000003654 -0.000011443 25 1 -0.000001895 -0.000002105 -0.000000593 26 1 0.000001613 0.000004500 -0.000002481 27 1 0.000005176 -0.000001125 0.000007437 28 1 -0.000011681 0.000000922 0.000000948 29 6 -0.000012148 0.000003336 0.000017243 30 1 -0.000000859 0.000009127 -0.000001256 31 1 -0.000013201 0.000007613 -0.000005289 32 1 -0.000008241 -0.000007698 -0.000018747 33 1 -0.000005524 0.000010156 -0.000001516 34 1 -0.000009248 0.000004755 -0.000019377 ------------------------------------------------------------------- Cartesian Forces: Max 0.008124501 RMS 0.001804667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004985060 RMS 0.000599548 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= -1.31D-04 DEPred=-1.32D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.3487D-01 4.1487D-01 Trust test= 9.93D-01 RLast= 1.38D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00102 0.00141 0.00213 0.00291 Eigenvalues --- 0.00381 0.01213 0.01356 0.01853 0.02016 Eigenvalues --- 0.02055 0.02143 0.02184 0.02304 0.02409 Eigenvalues --- 0.02422 0.02499 0.02543 0.02850 0.03038 Eigenvalues --- 0.03340 0.03640 0.03919 0.04348 0.04710 Eigenvalues --- 0.04784 0.05182 0.05363 0.05480 0.05562 Eigenvalues --- 0.06773 0.06875 0.08155 0.08810 0.11370 Eigenvalues --- 0.12240 0.12830 0.12898 0.13082 0.13287 Eigenvalues --- 0.13743 0.13860 0.14282 0.14304 0.14507 Eigenvalues --- 0.14965 0.15120 0.15535 0.15911 0.15980 Eigenvalues --- 0.16030 0.16124 0.16333 0.16775 0.17044 Eigenvalues --- 0.17117 0.18711 0.19628 0.19856 0.20103 Eigenvalues --- 0.20447 0.21780 0.21981 0.23350 0.27544 Eigenvalues --- 0.29834 0.32511 0.33308 0.33504 0.33836 Eigenvalues --- 0.33878 0.33926 0.34058 0.34099 0.34128 Eigenvalues --- 0.34275 0.34319 0.34430 0.34574 0.34692 Eigenvalues --- 0.34744 0.34986 0.35099 0.35132 0.35151 Eigenvalues --- 0.35161 0.35193 0.35322 0.37943 0.41542 Eigenvalues --- 0.41748 0.45542 0.45804 0.46744 0.60609 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.14275759D-07 EMin= 4.54676956D-04 Quartic linear search produced a step of 0.01085. Iteration 1 RMS(Cart)= 0.00269249 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53520 0.00000 0.00000 -0.00002 -0.00002 2.53518 R2 2.84143 0.00001 0.00000 -0.00004 -0.00004 2.84138 R3 2.06089 0.00000 0.00000 0.00001 0.00001 2.06091 R4 2.85860 -0.00002 -0.00003 -0.00001 -0.00004 2.85856 R5 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R6 2.07984 -0.00002 -0.00001 -0.00002 -0.00003 2.07981 R7 2.93040 -0.00003 -0.00003 -0.00012 -0.00015 2.93024 R8 3.64001 0.00004 -0.00001 0.00011 0.00011 3.64012 R9 2.07354 0.00001 0.00000 0.00003 0.00003 2.07357 R10 2.06898 0.00001 0.00000 0.00004 0.00004 2.06901 R11 2.07332 -0.00002 0.00000 -0.00004 -0.00004 2.07328 R12 3.57963 0.00002 0.00000 0.00003 0.00003 3.57966 R13 3.57710 0.00003 0.00000 0.00011 0.00010 3.57720 R14 3.58556 0.00000 0.00000 0.00001 0.00001 3.58556 R15 2.07202 0.00001 0.00000 0.00002 0.00002 2.07204 R16 2.07193 0.00001 0.00000 0.00002 0.00002 2.07195 R17 2.07090 -0.00002 0.00000 -0.00003 -0.00002 2.07087 R18 2.07244 0.00002 0.00000 0.00005 0.00005 2.07249 R19 2.07040 -0.00001 0.00000 0.00001 0.00001 2.07041 R20 2.06937 0.00000 0.00000 -0.00002 -0.00002 2.06935 R21 2.66154 0.00000 0.00000 0.00003 0.00003 2.66157 R22 2.65785 -0.00001 0.00000 -0.00004 -0.00004 2.65782 R23 2.63638 -0.00001 0.00000 -0.00004 -0.00004 2.63635 R24 2.05784 0.00000 0.00000 -0.00001 -0.00001 2.05783 R25 2.63920 0.00001 0.00000 0.00003 0.00003 2.63923 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63653 0.00000 0.00000 -0.00001 -0.00001 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 0.00001 0.00001 2.63971 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05522 -0.00001 0.00000 -0.00002 -0.00002 2.05520 R32 2.07637 0.00000 0.00000 0.00001 0.00000 2.07637 R33 2.07544 0.00001 0.00000 0.00006 0.00006 2.07550 R34 2.06642 -0.00002 0.00000 -0.00005 -0.00004 2.06637 A1 2.22483 0.00006 -0.00001 0.00044 0.00044 2.22526 A2 2.04698 -0.00002 0.00001 -0.00014 -0.00013 2.04685 A3 2.00824 -0.00004 0.00001 -0.00029 -0.00028 2.00796 A4 2.25461 0.00013 -0.00005 0.00045 0.00039 2.25501 A5 2.03194 0.00018 0.00000 -0.00040 -0.00041 2.03153 A6 1.99079 -0.00007 0.00003 0.00000 0.00003 1.99081 A7 1.91390 0.00008 -0.00002 0.00006 0.00004 1.91394 A8 1.91421 0.00057 -0.00005 -0.00026 -0.00031 1.91390 A9 1.97395 -0.00057 -0.00004 0.00026 0.00022 1.97417 A10 1.83222 0.00169 -0.00020 -0.00002 -0.00022 1.83199 A11 1.91166 -0.00166 0.00019 -0.00098 -0.00078 1.91087 A12 1.91256 0.00004 0.00011 0.00092 0.00103 1.91359 A13 1.93437 -0.00001 0.00002 -0.00020 -0.00018 1.93419 A14 1.94782 -0.00001 -0.00001 0.00011 0.00011 1.94793 A15 1.94691 0.00002 -0.00001 0.00005 0.00004 1.94695 A16 1.88196 0.00000 0.00001 -0.00006 -0.00005 1.88191 A17 1.87040 -0.00001 0.00000 -0.00004 -0.00004 1.87036 A18 1.87902 0.00000 -0.00001 0.00013 0.00012 1.87914 A19 1.90211 0.00003 0.00003 0.00062 0.00066 1.90276 A20 1.96698 -0.00002 -0.00015 -0.00014 -0.00029 1.96669 A21 1.88722 0.00000 0.00004 -0.00011 -0.00007 1.88715 A22 1.89196 0.00000 0.00005 0.00014 0.00019 1.89214 A23 1.92205 -0.00001 0.00000 -0.00016 -0.00016 1.92189 A24 1.89355 0.00000 0.00004 -0.00037 -0.00033 1.89322 A25 1.93986 0.00000 0.00000 -0.00012 -0.00012 1.93974 A26 1.92011 0.00003 0.00000 0.00036 0.00036 1.92047 A27 1.96910 0.00000 -0.00001 -0.00001 -0.00002 1.96908 A28 1.87597 -0.00002 0.00000 -0.00016 -0.00016 1.87581 A29 1.87856 0.00000 0.00000 0.00000 0.00000 1.87857 A30 1.87664 -0.00002 0.00000 -0.00008 -0.00008 1.87656 A31 1.91344 0.00001 0.00006 -0.00007 -0.00002 1.91342 A32 1.96617 -0.00002 -0.00003 -0.00018 -0.00021 1.96596 A33 1.94005 0.00002 -0.00003 0.00039 0.00036 1.94041 A34 1.87559 -0.00001 0.00001 -0.00022 -0.00022 1.87537 A35 1.88350 0.00000 0.00001 0.00004 0.00004 1.88354 A36 1.88213 0.00000 -0.00001 0.00004 0.00003 1.88216 A37 2.10197 -0.00002 0.00001 -0.00009 -0.00008 2.10189 A38 2.13481 0.00001 -0.00001 0.00007 0.00006 2.13487 A39 2.04639 0.00001 0.00000 0.00003 0.00002 2.04642 A40 2.12261 -0.00001 0.00000 -0.00003 -0.00003 2.12258 A41 2.09132 0.00000 0.00000 -0.00003 -0.00003 2.09129 A42 2.06925 0.00001 0.00000 0.00007 0.00006 2.06931 A43 2.09351 0.00000 0.00000 0.00001 0.00001 2.09352 A44 2.09402 0.00001 0.00000 0.00006 0.00006 2.09408 A45 2.09565 -0.00001 0.00000 -0.00006 -0.00006 2.09559 A46 2.08775 0.00000 0.00000 0.00002 0.00002 2.08777 A47 2.09738 -0.00001 0.00000 -0.00006 -0.00006 2.09733 A48 2.09805 0.00000 0.00000 0.00004 0.00004 2.09809 A49 2.09489 -0.00001 0.00000 -0.00004 -0.00004 2.09485 A50 2.09558 0.00001 0.00000 0.00004 0.00004 2.09561 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12121 0.00000 0.00000 0.00001 0.00001 2.12123 A53 2.08972 -0.00001 0.00000 -0.00006 -0.00006 2.08966 A54 2.07225 0.00001 0.00000 0.00004 0.00004 2.07229 A55 1.92816 0.00001 0.00002 -0.00006 -0.00004 1.92813 A56 1.94819 0.00000 -0.00002 0.00001 -0.00001 1.94817 A57 1.96343 0.00000 0.00001 0.00014 0.00015 1.96358 A58 1.85810 -0.00001 0.00000 -0.00012 -0.00012 1.85798 A59 1.88206 -0.00001 0.00001 -0.00011 -0.00011 1.88195 A60 1.87939 0.00000 -0.00002 0.00013 0.00011 1.87950 D1 0.15834 -0.00128 -0.00003 -0.00024 -0.00027 0.15807 D2 -3.10729 0.00126 -0.00035 0.00022 -0.00013 -3.10742 D3 -3.07308 -0.00127 0.00014 -0.00003 0.00011 -3.07297 D4 -0.05553 0.00127 -0.00018 0.00043 0.00025 -0.05528 D5 2.10457 0.00001 0.00008 0.00053 0.00061 2.10518 D6 -2.11469 0.00000 0.00008 0.00035 0.00043 -2.11425 D7 0.00036 0.00001 0.00005 0.00062 0.00068 0.00104 D8 -0.94889 0.00000 -0.00008 0.00032 0.00024 -0.94866 D9 1.11504 -0.00001 -0.00008 0.00014 0.00005 1.11509 D10 -3.05310 0.00000 -0.00011 0.00041 0.00030 -3.05280 D11 -0.78540 0.00499 0.00000 0.00000 0.00000 -0.78540 D12 -2.78877 0.00259 0.00028 0.00014 0.00042 -2.78835 D13 1.35381 0.00251 0.00021 -0.00104 -0.00083 1.35298 D14 2.47784 0.00248 0.00031 -0.00042 -0.00011 2.47773 D15 0.47447 0.00008 0.00060 -0.00029 0.00031 0.47478 D16 -1.66614 0.00001 0.00052 -0.00146 -0.00094 -1.66708 D17 1.02365 0.00054 -0.00009 0.00185 0.00176 1.02541 D18 3.12150 0.00053 -0.00007 0.00172 0.00165 3.12315 D19 -1.05898 0.00055 -0.00009 0.00200 0.00191 -1.05707 D20 -1.03135 -0.00076 0.00007 0.00193 0.00199 -1.02936 D21 1.06649 -0.00077 0.00009 0.00179 0.00188 1.06837 D22 -3.11399 -0.00075 0.00006 0.00207 0.00214 -3.11185 D23 -3.08293 0.00024 -0.00010 0.00263 0.00253 -3.08040 D24 -0.98508 0.00023 -0.00009 0.00250 0.00242 -0.98267 D25 1.11762 0.00025 -0.00011 0.00278 0.00267 1.12030 D26 1.07735 0.00062 -0.00028 -0.00040 -0.00067 1.07668 D27 -1.02369 0.00061 -0.00026 -0.00091 -0.00118 -1.02486 D28 -3.11662 0.00063 -0.00025 -0.00029 -0.00054 -3.11716 D29 -3.06537 -0.00088 -0.00019 -0.00086 -0.00105 -3.06642 D30 1.11677 -0.00089 -0.00018 -0.00137 -0.00155 1.11522 D31 -0.97616 -0.00087 -0.00016 -0.00075 -0.00091 -0.97707 D32 -1.06417 0.00025 -0.00026 -0.00091 -0.00118 -1.06535 D33 3.11798 0.00024 -0.00025 -0.00143 -0.00168 3.11630 D34 1.02504 0.00025 -0.00023 -0.00081 -0.00104 1.02400 D35 -3.13246 0.00001 -0.00012 -0.00248 -0.00260 -3.13506 D36 -1.05673 0.00000 -0.00011 -0.00253 -0.00264 -1.05937 D37 1.03875 0.00001 -0.00011 -0.00239 -0.00250 1.03625 D38 -0.98584 0.00000 -0.00025 -0.00218 -0.00243 -0.98827 D39 1.08989 0.00000 -0.00024 -0.00223 -0.00247 1.08742 D40 -3.09781 0.00000 -0.00025 -0.00209 -0.00233 -3.10015 D41 1.08324 -0.00001 -0.00018 -0.00263 -0.00281 1.08042 D42 -3.12422 -0.00001 -0.00017 -0.00268 -0.00285 -3.12707 D43 -1.02873 -0.00001 -0.00017 -0.00254 -0.00271 -1.03145 D44 3.13068 0.00002 -0.00006 -0.00052 -0.00058 3.13010 D45 -1.06488 0.00000 -0.00003 -0.00097 -0.00100 -1.06588 D46 1.04978 0.00000 -0.00008 -0.00076 -0.00084 1.04893 D47 1.02382 -0.00001 -0.00004 -0.00131 -0.00135 1.02247 D48 3.11144 -0.00002 -0.00001 -0.00176 -0.00177 3.10968 D49 -1.05708 -0.00002 -0.00006 -0.00155 -0.00161 -1.05870 D50 -1.06323 0.00001 -0.00008 -0.00099 -0.00107 -1.06430 D51 1.02440 -0.00001 -0.00005 -0.00144 -0.00149 1.02291 D52 3.13906 -0.00001 -0.00010 -0.00123 -0.00134 3.13772 D53 1.17909 -0.00002 0.00006 0.00297 0.00304 1.18213 D54 -1.95864 -0.00002 0.00010 0.00334 0.00343 -1.95521 D55 -3.02749 0.00001 0.00012 0.00357 0.00369 -3.02379 D56 0.11797 0.00001 0.00015 0.00394 0.00409 0.12206 D57 -0.95938 0.00001 0.00020 0.00343 0.00363 -0.95576 D58 2.18607 0.00001 0.00023 0.00379 0.00402 2.19009 D59 -3.13742 0.00000 0.00003 0.00038 0.00041 -3.13701 D60 0.00565 0.00000 0.00003 0.00050 0.00053 0.00618 D61 0.00050 0.00000 0.00000 0.00004 0.00004 0.00054 D62 -3.13961 0.00000 0.00000 0.00015 0.00015 -3.13946 D63 3.13856 0.00000 -0.00003 -0.00039 -0.00042 3.13813 D64 -0.00534 0.00000 -0.00003 -0.00030 -0.00033 -0.00567 D65 0.00071 0.00000 0.00000 -0.00004 -0.00004 0.00067 D66 3.14000 0.00000 0.00000 0.00005 0.00005 3.14005 D67 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D68 -3.14115 0.00000 0.00000 -0.00001 -0.00001 -3.14116 D69 3.13895 0.00000 0.00000 -0.00012 -0.00011 3.13883 D70 -0.00102 0.00000 0.00000 -0.00012 -0.00012 -0.00114 D71 0.00064 0.00000 0.00000 -0.00004 -0.00004 0.00060 D72 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D73 3.14061 0.00000 0.00000 -0.00003 -0.00003 3.14058 D74 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D75 0.00054 0.00000 0.00000 0.00004 0.00004 0.00058 D76 -3.14032 0.00000 0.00000 0.00003 0.00003 -3.14029 D77 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D78 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D79 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D80 -3.14055 0.00000 0.00000 -0.00009 -0.00009 -3.14064 D81 3.13962 0.00000 0.00000 0.00001 0.00001 3.13963 D82 0.00031 0.00000 0.00000 -0.00008 -0.00008 0.00023 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008289 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-4.523582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099201 0.466949 -0.046112 2 6 0 0.836852 -0.277210 0.791672 3 6 0 1.875287 0.163210 1.799589 4 1 0 2.541329 0.910702 1.342489 5 6 0 2.797844 -1.031630 2.154074 6 1 0 3.295167 -1.420123 1.256422 7 1 0 3.574899 -0.742727 2.869247 8 1 0 2.231311 -1.861265 2.595030 9 14 0 1.106157 0.887465 3.410306 10 6 0 0.068892 -0.453071 4.256068 11 1 0 -0.391875 -0.074727 5.176290 12 1 0 -0.740797 -0.776714 3.591376 13 1 0 0.654738 -1.341090 4.518956 14 6 0 -0.005235 2.383770 3.079810 15 1 0 -0.424435 2.747471 4.025737 16 1 0 0.535744 3.217196 2.618172 17 1 0 -0.839224 2.119329 2.421271 18 6 0 2.523517 1.431037 4.548612 19 6 0 3.345732 2.518400 4.194624 20 6 0 4.397900 2.935577 5.010218 21 6 0 4.655126 2.270651 6.211160 22 6 0 3.855587 1.190601 6.586349 23 6 0 2.805173 0.779108 5.762603 24 1 0 2.194698 -0.064655 6.075949 25 1 0 4.048567 0.668427 7.520357 26 1 0 5.473270 2.593545 6.850016 27 1 0 5.015832 3.778782 4.711178 28 1 0 3.163743 3.054667 3.264502 29 6 0 0.244827 1.935155 -0.335882 30 1 0 0.441250 2.098337 -1.404567 31 1 0 -0.675060 2.487256 -0.100796 32 1 0 1.061222 2.394187 0.228460 33 1 0 -0.645885 -0.051334 -0.650765 34 1 0 0.593234 -1.340635 0.839046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341560 0.000000 3 C 2.579409 1.512684 0.000000 4 H 2.844138 2.149367 1.100589 0.000000 5 C 3.790677 2.504152 1.550618 2.120643 0.000000 6 H 3.933426 2.750556 2.195003 2.451209 1.097287 7 H 4.695009 3.468418 2.203082 2.476506 1.094875 8 H 4.116079 2.775940 2.204083 3.057576 1.097130 9 Si 3.624586 2.878582 1.926270 2.517166 2.850061 10 C 4.399558 3.552848 3.110813 4.057310 3.492891 11 H 5.273334 4.558031 4.074156 4.926743 4.497083 12 H 3.934923 3.252203 3.307243 4.321715 3.827897 13 H 4.941404 3.880419 3.338805 4.326631 3.206452 14 C 3.668310 3.609085 3.179027 3.416607 4.514332 15 H 4.696268 4.604206 4.113741 4.401057 5.307336 16 H 3.853938 3.954446 3.433844 3.312047 4.835805 17 H 3.114319 3.347868 3.403154 3.748692 4.819565 18 C 5.283774 4.458424 3.095919 3.248121 3.445838 19 C 5.721211 5.068530 3.666786 3.371414 4.131191 20 C 7.080919 6.387424 4.935355 4.582489 5.143585 21 C 7.947531 7.102229 5.624124 5.479193 5.551081 22 C 7.656609 6.696679 5.281117 5.413288 5.069733 23 C 6.415676 5.449794 4.116977 4.429937 4.037364 24 H 6.492561 5.460083 4.294322 4.845319 4.084107 25 H 8.537537 7.515620 6.140487 6.363688 5.766411 26 H 8.997755 8.151143 6.660242 6.462282 6.507816 27 H 7.600875 7.019791 5.604706 5.069231 5.882033 28 H 5.200756 4.757175 3.488067 2.945865 4.250266 29 C 1.503596 2.552730 3.218450 3.023302 4.638921 30 H 2.150307 3.259323 4.008465 3.656108 5.292840 31 H 2.164281 3.274851 3.939152 3.861833 5.433973 32 H 2.171432 2.739326 2.847526 2.373290 4.296518 33 H 1.090585 2.080902 3.522296 3.880323 4.548337 34 H 2.072423 1.092002 2.197238 3.019446 2.585554 6 7 8 9 10 6 H 0.000000 7 H 1.771530 0.000000 8 H 1.765862 1.769619 0.000000 9 Si 3.841347 3.007483 3.079961 0.000000 10 C 4.510202 3.781436 3.068895 1.894273 0.000000 11 H 5.547048 4.637237 4.090932 2.507711 1.096476 12 H 4.706910 4.375827 3.316984 2.492693 1.096429 13 H 4.197886 3.406893 2.541192 2.529692 1.095858 14 C 5.356025 4.757802 4.822600 1.892974 3.071929 15 H 6.234853 5.432645 5.508208 2.486180 3.246520 16 H 5.565385 4.998049 5.354087 2.525964 4.046173 17 H 5.565770 5.279823 5.030259 2.506031 3.287613 18 C 4.423017 2.941245 3.839417 1.897398 3.108156 19 C 4.914016 3.527619 4.793965 2.879374 4.423923 20 C 5.854838 4.334860 5.791108 4.194049 5.549053 21 C 6.326194 4.627712 6.002000 4.727913 5.681073 22 C 5.961382 4.199214 5.280416 4.211711 4.740351 23 C 5.038094 3.358567 4.163462 2.903738 3.357849 24 H 5.126029 3.556357 3.917391 3.032673 2.825224 25 H 6.645792 4.883498 5.827574 5.059473 5.267937 26 H 7.220939 5.530013 6.961360 5.814979 6.724413 27 H 6.474924 5.090485 6.636397 5.033640 6.525942 28 H 4.906466 3.839984 5.048169 2.991936 4.781792 29 C 4.806027 5.341655 5.191259 3.984153 5.178859 30 H 5.254071 6.013059 5.905890 5.009123 6.220218 31 H 5.733442 6.108690 5.884225 4.249695 5.308602 32 H 4.538301 4.809631 5.007857 3.520848 5.031225 33 H 4.587247 5.539270 4.699924 4.521426 4.974867 34 H 2.735136 3.656438 2.457199 3.440770 3.569138 11 12 13 14 15 11 H 0.000000 12 H 1.768187 0.000000 13 H 1.769509 1.768175 0.000000 14 C 3.254064 3.285029 4.047381 0.000000 15 H 3.047890 3.564917 4.257254 1.096716 0.000000 16 H 4.270973 4.304417 4.940153 1.095612 1.767435 17 H 3.550230 3.125044 4.313549 1.095053 1.772265 18 C 3.340781 4.055393 3.343338 3.075657 3.270599 19 C 4.653782 5.284071 4.716175 3.534107 3.780894 20 C 5.659634 6.496185 5.704602 4.839273 4.925394 21 C 5.660740 6.727978 5.649012 5.615792 5.550259 22 C 4.650834 5.828116 4.574824 5.350273 5.224861 23 C 3.360642 4.439449 3.265926 4.203655 4.161913 24 H 2.738586 3.911172 2.534758 4.450993 4.355603 25 H 5.075870 6.361079 4.956274 6.252533 6.045043 26 H 6.657399 7.784086 6.643301 6.653756 6.540884 27 H 6.656512 7.425986 6.728238 5.460634 5.579421 28 H 5.107883 5.480124 5.214542 3.244478 3.680880 29 C 5.901615 4.873300 5.871223 3.454090 4.486814 30 H 6.980257 5.884097 6.852981 4.515579 5.537056 31 H 5.872954 4.928485 6.145462 3.252019 4.142319 32 H 5.717346 4.960956 5.703146 3.044279 4.092835 33 H 5.832635 4.304758 5.484624 4.500816 5.454541 34 H 4.624354 3.110139 3.680423 4.387526 5.282354 16 17 18 19 20 16 H 0.000000 17 H 1.770485 0.000000 18 C 3.296696 4.038236 0.000000 19 C 3.296900 4.562663 1.408440 0.000000 20 C 4.551642 5.898845 2.447454 1.395094 0.000000 21 C 5.547506 6.676379 2.830684 2.417087 1.396622 22 C 5.556517 6.344420 2.446343 2.782688 2.413138 23 C 4.580615 5.122726 1.406455 2.403310 2.784460 24 H 5.047663 5.227920 2.162863 3.396533 3.871856 25 H 6.547333 7.210846 3.426167 3.869997 3.400412 26 H 6.532733 7.725687 3.917770 3.403405 2.158300 27 H 4.976669 6.502241 3.427822 2.155139 1.087318 28 H 2.711187 4.196384 2.166796 1.088958 2.141227 29 C 3.233373 2.968330 5.413395 5.520985 6.843219 30 H 4.176505 4.034487 6.342039 6.321661 7.583239 31 H 3.064579 2.554044 5.741384 5.883738 7.215149 32 H 2.581510 2.914732 4.661510 4.578741 5.855914 33 H 4.771318 3.766505 6.267060 6.783386 8.149118 34 H 4.893100 4.065308 5.016876 5.807608 7.082383 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418311 1.396873 0.000000 24 H 3.394943 2.143531 1.087566 0.000000 25 H 2.156161 1.087325 2.155917 2.461819 0.000000 26 H 1.087086 2.157468 3.404906 4.291181 2.487009 27 H 2.157432 3.400165 3.871763 4.959173 4.301325 28 H 3.394363 3.871442 3.398125 4.309693 4.958766 29 C 7.901079 7.842783 6.714413 6.993770 8.820064 30 H 8.705500 8.737072 7.661385 7.981931 9.731991 31 H 8.264296 8.180831 7.029171 7.273235 9.148922 32 H 6.980266 7.048394 6.023005 6.443896 8.066861 33 H 8.976544 8.612866 7.330124 7.301902 9.451093 34 H 7.641987 7.076836 5.798914 5.622986 7.785601 26 27 28 29 30 26 H 0.000000 27 H 2.487703 0.000000 28 H 4.289809 2.459155 0.000000 29 C 8.911073 7.185698 4.768243 0.000000 30 H 9.680113 7.820039 5.488782 1.098770 0.000000 31 H 9.280465 7.563688 5.136496 1.098305 1.759893 32 H 7.959328 6.136025 3.751584 1.093477 1.771629 33 H 10.034996 8.687649 6.284092 2.199694 2.524116 34 H 8.684715 7.794948 5.639950 3.497520 4.108945 31 32 33 34 31 H 0.000000 32 H 1.769674 0.000000 33 H 2.597644 3.109311 0.000000 34 H 4.140607 3.813230 2.327499 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0740033 0.3435074 0.3288065 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.3621033914 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000124 -0.000255 0.000134 Rot= 1.000000 0.000010 0.000011 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) = -796.938493056 A.U. after 7 cycles NFock= 7 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 0.004603206 -0.000533539 -0.004523737 2 6 -0.008161207 0.001985652 0.007545122 3 6 0.007503809 -0.006208139 -0.005015184 4 1 -0.003953167 0.004741050 0.001994334 5 6 0.000000200 0.000000386 -0.000003739 6 1 -0.000000250 -0.000000045 0.000002021 7 1 0.000000710 0.000000276 -0.000000633 8 1 0.000004588 0.000001921 -0.000002328 9 14 -0.000000601 -0.000001675 -0.000008352 10 6 0.000008872 0.000007553 0.000003686 11 1 -0.000003242 0.000001603 -0.000001844 12 1 -0.000001322 -0.000005034 -0.000000612 13 1 -0.000001693 -0.000004161 -0.000004355 14 6 -0.000007933 0.000004033 0.000002080 15 1 -0.000000112 0.000001117 0.000002840 16 1 -0.000001159 -0.000004290 0.000004056 17 1 0.000004296 0.000001215 -0.000002070 18 6 0.000000506 0.000003815 0.000004266 19 6 0.000001068 -0.000000513 -0.000000164 20 6 -0.000000832 -0.000001808 -0.000004634 21 6 -0.000003521 -0.000001282 0.000004978 22 6 -0.000001462 -0.000001240 0.000000045 23 6 -0.000001171 -0.000002367 0.000000645 24 1 0.000000433 0.000000207 -0.000000348 25 1 -0.000000473 -0.000000954 0.000000426 26 1 -0.000000069 0.000001051 0.000000255 27 1 0.000001037 -0.000000697 0.000004040 28 1 -0.000001831 0.000000985 0.000001815 29 6 -0.000003626 0.000016354 -0.000005227 30 1 -0.000000424 0.000002602 -0.000003789 31 1 0.000007291 -0.000000310 0.000000598 32 1 0.000001584 -0.000005026 0.000003286 33 1 0.000000246 0.000000429 -0.000000737 34 1 0.000006250 0.000000833 0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161207 RMS 0.001802773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005002477 RMS 0.000601310 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= -4.36D-07 DEPred=-4.52D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.47D-02 DXMaxT set to 4.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00046 0.00102 0.00140 0.00213 0.00294 Eigenvalues --- 0.00367 0.01214 0.01356 0.01852 0.02016 Eigenvalues --- 0.02053 0.02143 0.02184 0.02304 0.02409 Eigenvalues --- 0.02420 0.02507 0.02580 0.02868 0.03041 Eigenvalues --- 0.03358 0.03647 0.03935 0.04330 0.04703 Eigenvalues --- 0.04797 0.05182 0.05348 0.05470 0.05608 Eigenvalues --- 0.06801 0.06872 0.08217 0.08809 0.11361 Eigenvalues --- 0.12298 0.12784 0.12924 0.13232 0.13294 Eigenvalues --- 0.13692 0.13791 0.14272 0.14414 0.14507 Eigenvalues --- 0.14956 0.15036 0.15560 0.15913 0.15977 Eigenvalues --- 0.16030 0.16131 0.16314 0.16774 0.16958 Eigenvalues --- 0.17127 0.18728 0.19630 0.19899 0.20106 Eigenvalues --- 0.20312 0.21786 0.21982 0.23356 0.27543 Eigenvalues --- 0.29809 0.32491 0.33306 0.33502 0.33835 Eigenvalues --- 0.33877 0.33925 0.34054 0.34105 0.34118 Eigenvalues --- 0.34267 0.34311 0.34426 0.34575 0.34670 Eigenvalues --- 0.34739 0.35001 0.35097 0.35132 0.35153 Eigenvalues --- 0.35161 0.35198 0.35317 0.37929 0.41544 Eigenvalues --- 0.41746 0.45542 0.45804 0.46741 0.60607 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.01541491D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97821 0.02179 Iteration 1 RMS(Cart)= 0.00031564 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 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 2.53518 0.00001 0.00000 0.00001 0.00001 2.53519 R2 2.84138 0.00001 0.00000 0.00005 0.00005 2.84144 R3 2.06091 0.00000 0.00000 0.00000 0.00000 2.06090 R4 2.85856 0.00000 0.00000 0.00000 0.00000 2.85856 R5 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R6 2.07981 0.00000 0.00000 -0.00001 -0.00001 2.07980 R7 2.93024 0.00000 0.00000 0.00000 0.00000 2.93024 R8 3.64012 0.00001 0.00000 0.00001 0.00001 3.64013 R9 2.07357 0.00000 0.00000 -0.00001 -0.00001 2.07357 R10 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 R11 2.07328 0.00000 0.00000 -0.00001 -0.00001 2.07327 R12 3.57966 0.00000 0.00000 0.00000 0.00000 3.57966 R13 3.57720 0.00000 0.00000 0.00002 0.00001 3.57722 R14 3.58556 0.00000 0.00000 0.00002 0.00002 3.58558 R15 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R16 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R17 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R18 2.07249 0.00000 0.00000 0.00001 0.00001 2.07250 R19 2.07041 -0.00001 0.00000 -0.00001 -0.00001 2.07040 R20 2.06935 0.00000 0.00000 -0.00002 -0.00002 2.06933 R21 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R22 2.65782 0.00000 0.00000 0.00000 0.00000 2.65782 R23 2.63635 0.00000 0.00000 -0.00001 0.00000 2.63634 R24 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R25 2.63923 0.00000 0.00000 0.00001 0.00001 2.63924 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 -0.00001 -0.00001 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63971 0.00000 0.00000 0.00000 0.00000 2.63971 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 -0.00001 -0.00001 2.05520 R32 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 R33 2.07550 -0.00001 0.00000 -0.00002 -0.00002 2.07548 R34 2.06637 0.00000 0.00000 0.00001 0.00001 2.06638 A1 2.22526 -0.00001 -0.00001 -0.00007 -0.00008 2.22518 A2 2.04685 0.00001 0.00000 0.00003 0.00003 2.04688 A3 2.00796 0.00000 0.00001 0.00005 0.00005 2.00801 A4 2.25501 0.00008 -0.00001 0.00002 0.00001 2.25501 A5 2.03153 0.00024 0.00001 0.00004 0.00005 2.03158 A6 1.99081 -0.00008 0.00000 -0.00005 -0.00005 1.99076 A7 1.91394 0.00005 0.00000 -0.00006 -0.00006 1.91388 A8 1.91390 0.00064 0.00001 0.00004 0.00004 1.91394 A9 1.97417 -0.00055 0.00000 -0.00010 -0.00010 1.97407 A10 1.83199 0.00172 0.00000 -0.00010 -0.00010 1.83190 A11 1.91087 -0.00161 0.00002 0.00016 0.00018 1.91105 A12 1.91359 -0.00008 -0.00002 0.00006 0.00004 1.91363 A13 1.93419 0.00000 0.00000 -0.00001 0.00000 1.93419 A14 1.94793 0.00000 0.00000 -0.00002 -0.00002 1.94791 A15 1.94695 0.00000 0.00000 0.00005 0.00005 1.94700 A16 1.88191 0.00000 0.00000 -0.00001 0.00000 1.88190 A17 1.87036 0.00000 0.00000 -0.00001 -0.00001 1.87035 A18 1.87914 0.00000 0.00000 -0.00001 -0.00001 1.87913 A19 1.90276 -0.00001 -0.00001 -0.00006 -0.00007 1.90269 A20 1.96669 0.00001 0.00001 0.00006 0.00007 1.96676 A21 1.88715 0.00000 0.00000 0.00011 0.00011 1.88726 A22 1.89214 0.00000 0.00000 -0.00001 -0.00001 1.89213 A23 1.92189 0.00000 0.00000 -0.00006 -0.00006 1.92183 A24 1.89322 0.00000 0.00001 -0.00005 -0.00005 1.89317 A25 1.93974 0.00000 0.00000 -0.00002 -0.00001 1.93973 A26 1.92047 0.00000 -0.00001 0.00003 0.00002 1.92050 A27 1.96908 0.00000 0.00000 0.00002 0.00002 1.96909 A28 1.87581 0.00000 0.00000 -0.00001 -0.00001 1.87581 A29 1.87857 0.00000 0.00000 0.00003 0.00003 1.87860 A30 1.87656 0.00000 0.00000 -0.00006 -0.00006 1.87651 A31 1.91342 0.00000 0.00000 -0.00002 -0.00002 1.91340 A32 1.96596 0.00000 0.00000 -0.00005 -0.00004 1.96591 A33 1.94041 0.00000 -0.00001 0.00005 0.00004 1.94046 A34 1.87537 0.00000 0.00000 -0.00002 -0.00001 1.87536 A35 1.88354 0.00000 0.00000 0.00004 0.00004 1.88358 A36 1.88216 0.00000 0.00000 -0.00001 -0.00001 1.88215 A37 2.10189 0.00000 0.00000 0.00003 0.00004 2.10192 A38 2.13487 -0.00001 0.00000 -0.00004 -0.00004 2.13483 A39 2.04642 0.00000 0.00000 0.00000 0.00000 2.04642 A40 2.12258 0.00000 0.00000 -0.00001 -0.00001 2.12257 A41 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A42 2.06931 0.00000 0.00000 0.00001 0.00001 2.06932 A43 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A44 2.09408 0.00000 0.00000 0.00002 0.00002 2.09410 A45 2.09559 0.00000 0.00000 -0.00002 -0.00002 2.09556 A46 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A47 2.09733 0.00000 0.00000 -0.00002 -0.00002 2.09731 A48 2.09809 0.00000 0.00000 0.00001 0.00001 2.09810 A49 2.09485 0.00000 0.00000 -0.00001 -0.00001 2.09485 A50 2.09561 0.00000 0.00000 0.00001 0.00000 2.09562 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A53 2.08966 0.00000 0.00000 0.00000 0.00000 2.08967 A54 2.07229 0.00000 0.00000 -0.00001 -0.00001 2.07229 A55 1.92813 0.00000 0.00000 0.00003 0.00004 1.92816 A56 1.94817 0.00000 0.00000 0.00004 0.00004 1.94821 A57 1.96358 -0.00001 0.00000 -0.00009 -0.00009 1.96349 A58 1.85798 0.00000 0.00000 0.00001 0.00001 1.85799 A59 1.88195 0.00000 0.00000 0.00003 0.00003 1.88198 A60 1.87950 0.00000 0.00000 -0.00001 -0.00002 1.87949 D1 0.15807 -0.00127 0.00001 -0.00001 0.00000 0.15807 D2 -3.10742 0.00127 0.00000 0.00000 0.00000 -3.10742 D3 -3.07297 -0.00127 0.00000 0.00001 0.00001 -3.07296 D4 -0.05528 0.00127 -0.00001 0.00002 0.00002 -0.05526 D5 2.10518 0.00000 -0.00001 0.00031 0.00029 2.10548 D6 -2.11425 0.00000 -0.00001 0.00036 0.00035 -2.11390 D7 0.00104 0.00000 -0.00001 0.00031 0.00029 0.00133 D8 -0.94866 0.00000 -0.00001 0.00029 0.00028 -0.94838 D9 1.11509 0.00000 0.00000 0.00034 0.00034 1.11543 D10 -3.05280 0.00000 -0.00001 0.00029 0.00028 -3.05252 D11 -0.78540 0.00500 0.00000 0.00000 0.00000 -0.78540 D12 -2.78835 0.00256 -0.00001 0.00014 0.00013 -2.78822 D13 1.35298 0.00257 0.00002 0.00010 0.00012 1.35310 D14 2.47773 0.00249 0.00000 -0.00001 -0.00001 2.47772 D15 0.47478 0.00005 -0.00001 0.00012 0.00012 0.47490 D16 -1.66708 0.00006 0.00002 0.00009 0.00011 -1.66697 D17 1.02541 0.00054 -0.00004 -0.00007 -0.00011 1.02531 D18 3.12315 0.00054 -0.00004 -0.00009 -0.00013 3.12302 D19 -1.05707 0.00054 -0.00004 -0.00008 -0.00012 -1.05719 D20 -1.02936 -0.00077 -0.00004 0.00004 0.00000 -1.02936 D21 1.06837 -0.00077 -0.00004 0.00002 -0.00002 1.06835 D22 -3.11185 -0.00077 -0.00005 0.00003 -0.00001 -3.11186 D23 -3.08040 0.00023 -0.00006 -0.00012 -0.00018 -3.08058 D24 -0.98267 0.00023 -0.00005 -0.00014 -0.00020 -0.98286 D25 1.12030 0.00023 -0.00006 -0.00013 -0.00019 1.12011 D26 1.07668 0.00063 0.00001 -0.00016 -0.00015 1.07653 D27 -1.02486 0.00063 0.00003 -0.00016 -0.00013 -1.02499 D28 -3.11716 0.00063 0.00001 -0.00020 -0.00019 -3.11735 D29 -3.06642 -0.00087 0.00002 -0.00019 -0.00017 -3.06659 D30 1.11522 -0.00087 0.00003 -0.00018 -0.00015 1.11507 D31 -0.97707 -0.00087 0.00002 -0.00023 -0.00021 -0.97728 D32 -1.06535 0.00024 0.00003 -0.00019 -0.00017 -1.06551 D33 3.11630 0.00024 0.00004 -0.00018 -0.00015 3.11615 D34 1.02400 0.00024 0.00002 -0.00023 -0.00021 1.02379 D35 -3.13506 0.00000 0.00006 -0.00005 0.00001 -3.13505 D36 -1.05937 0.00000 0.00006 -0.00005 0.00001 -1.05936 D37 1.03625 0.00000 0.00005 -0.00009 -0.00004 1.03621 D38 -0.98827 0.00000 0.00005 -0.00001 0.00004 -0.98823 D39 1.08742 0.00000 0.00005 -0.00001 0.00004 1.08746 D40 -3.10015 0.00000 0.00005 -0.00005 0.00000 -3.10015 D41 1.08042 0.00000 0.00006 -0.00012 -0.00006 1.08037 D42 -3.12707 0.00000 0.00006 -0.00012 -0.00005 -3.12713 D43 -1.03145 0.00000 0.00006 -0.00016 -0.00010 -1.03155 D44 3.13010 0.00000 0.00001 -0.00043 -0.00042 3.12969 D45 -1.06588 0.00000 0.00002 -0.00050 -0.00047 -1.06635 D46 1.04893 -0.00001 0.00002 -0.00050 -0.00048 1.04845 D47 1.02247 0.00000 0.00003 -0.00039 -0.00036 1.02211 D48 3.10968 0.00000 0.00004 -0.00046 -0.00042 3.10926 D49 -1.05870 0.00000 0.00004 -0.00046 -0.00043 -1.05913 D50 -1.06430 0.00000 0.00002 -0.00028 -0.00026 -1.06456 D51 1.02291 0.00000 0.00003 -0.00035 -0.00032 1.02259 D52 3.13772 0.00000 0.00003 -0.00036 -0.00033 3.13739 D53 1.18213 0.00000 -0.00007 0.00030 0.00023 1.18236 D54 -1.95521 0.00000 -0.00007 0.00030 0.00022 -1.95498 D55 -3.02379 0.00000 -0.00008 0.00026 0.00018 -3.02361 D56 0.12206 0.00000 -0.00009 0.00026 0.00017 0.12223 D57 -0.95576 0.00000 -0.00008 0.00018 0.00010 -0.95565 D58 2.19009 0.00000 -0.00009 0.00019 0.00010 2.19019 D59 -3.13701 0.00000 -0.00001 0.00000 -0.00001 -3.13702 D60 0.00618 0.00000 -0.00001 0.00005 0.00004 0.00622 D61 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D62 -3.13946 0.00000 0.00000 0.00005 0.00005 -3.13941 D63 3.13813 0.00000 0.00001 0.00003 0.00004 3.13817 D64 -0.00567 0.00000 0.00001 0.00001 0.00002 -0.00565 D65 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 D66 3.14005 0.00000 0.00000 0.00001 0.00001 3.14006 D67 -0.00118 0.00000 0.00000 -0.00003 -0.00003 -0.00121 D68 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14114 D69 3.13883 0.00000 0.00000 -0.00009 -0.00009 3.13875 D70 -0.00114 0.00000 0.00000 -0.00004 -0.00004 -0.00118 D71 0.00060 0.00000 0.00000 0.00005 0.00005 0.00065 D72 -3.14021 0.00000 0.00000 0.00003 0.00003 -3.14018 D73 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D74 -0.00024 0.00000 0.00000 -0.00002 -0.00002 -0.00025 D75 0.00058 0.00000 0.00000 -0.00002 -0.00002 0.00056 D76 -3.14029 0.00000 0.00000 -0.00002 -0.00002 -3.14031 D77 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D78 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D79 -0.00124 0.00000 0.00000 -0.00002 -0.00002 -0.00126 D80 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D81 3.13963 0.00000 0.00000 -0.00002 -0.00002 3.13961 D82 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-4.782450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5127 -DE/DX = 0.0 ! ! R5 R(2,34) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5506 -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) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0971 -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) 1.8974 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -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) 1.0956 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -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) 1.3952 -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) 1.0983 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.4982 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2759 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.2023 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 116.3981 -DE/DX = 0.0002 ! ! A6 A(3,2,34) 114.0652 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.6606 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6581 -DE/DX = 0.0006 ! ! A9 A(2,3,9) 113.1117 -DE/DX = -0.0005 ! ! A10 A(4,3,5) 104.9655 -DE/DX = 0.0017 ! ! A11 A(4,3,9) 109.485 -DE/DX = -0.0016 ! ! A12 A(5,3,9) 109.6406 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.8211 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6082 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.5518 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8253 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1639 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6671 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.0204 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.6832 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.1255 -DE/DX = 0.0 ! ! A22 A(10,9,14) 108.4119 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.116 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.4736 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1391 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.035 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.8197 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4762 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6339 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5192 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.6311 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.6411 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.1773 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4508 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9188 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.84 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4293 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3192 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2511 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.615 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.822 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.563 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9499 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9818 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0682 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6204 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.168 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2116 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0262 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0698 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.904 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5373 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7289 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7337 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.4734 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.6222 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5047 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4545 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8277 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6877 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 9.0569 -DE/DX = -0.0013 ! ! D2 D(29,1,2,34) -178.0422 -DE/DX = 0.0013 ! ! D3 D(33,1,2,3) -176.0682 -DE/DX = -0.0013 ! ! D4 D(33,1,2,34) -3.1672 -DE/DX = 0.0013 ! ! D5 D(2,1,29,30) 120.6182 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.1378 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.0595 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.354 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.89 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.9127 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.0001 -DE/DX = 0.005 ! ! D12 D(1,2,3,5) -159.7606 -DE/DX = 0.0026 ! ! D13 D(1,2,3,9) 77.52 -DE/DX = 0.0026 ! ! D14 D(34,2,3,4) 141.9633 -DE/DX = 0.0025 ! ! D15 D(34,2,3,5) 27.2028 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -95.5166 -DE/DX = 0.0001 ! ! D17 D(2,3,5,6) 58.7519 -DE/DX = 0.0005 ! ! D18 D(2,3,5,7) 178.9432 -DE/DX = 0.0005 ! ! D19 D(2,3,5,8) -60.5659 -DE/DX = 0.0005 ! ! D20 D(4,3,5,6) -58.9779 -DE/DX = -0.0008 ! ! D21 D(4,3,5,7) 61.2133 -DE/DX = -0.0008 ! ! D22 D(4,3,5,8) -178.2958 -DE/DX = -0.0008 ! ! D23 D(9,3,5,6) -176.4939 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -56.3027 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 64.1882 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 61.6892 -DE/DX = 0.0006 ! ! D27 D(2,3,9,14) -58.7203 -DE/DX = 0.0006 ! ! D28 D(2,3,9,18) -178.6 -DE/DX = 0.0006 ! ! D29 D(4,3,9,10) -175.6929 -DE/DX = -0.0009 ! ! D30 D(4,3,9,14) 63.8977 -DE/DX = -0.0009 ! ! D31 D(4,3,9,18) -55.9821 -DE/DX = -0.0009 ! ! D32 D(5,3,9,10) -61.0399 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 178.5506 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 58.6709 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -179.6258 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.6976 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.3727 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.6239 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.3044 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.6253 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.9038 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.168 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.0977 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.3418 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.0703 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.0994 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.5835 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.1714 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.6589 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.9796 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.6083 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.778 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.7309 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.0253 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.2505 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.9933 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.7607 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.4831 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7372 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3542 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.031 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8776 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8019 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3248 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0384 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9117 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0677 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9751 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.842 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0654 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0346 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9208 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.942 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0135 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0333 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9251 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9888 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0304 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0709 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9454 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8876 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975081 RMS(Int)= 0.00512413 Iteration 2 RMS(Cart)= 0.00013192 RMS(Int)= 0.00512397 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00512397 Iteration 1 RMS(Cart)= 0.00584766 RMS(Int)= 0.00310878 Iteration 2 RMS(Cart)= 0.00352357 RMS(Int)= 0.00345984 Iteration 3 RMS(Cart)= 0.00212900 RMS(Int)= 0.00395191 Iteration 4 RMS(Cart)= 0.00128853 RMS(Int)= 0.00431951 Iteration 5 RMS(Cart)= 0.00078064 RMS(Int)= 0.00456155 Iteration 6 RMS(Cart)= 0.00047323 RMS(Int)= 0.00471425 Iteration 7 RMS(Cart)= 0.00028698 RMS(Int)= 0.00480884 Iteration 8 RMS(Cart)= 0.00017407 RMS(Int)= 0.00486690 Iteration 9 RMS(Cart)= 0.00010560 RMS(Int)= 0.00490236 Iteration 10 RMS(Cart)= 0.00006407 RMS(Int)= 0.00492396 Iteration 11 RMS(Cart)= 0.00003887 RMS(Int)= 0.00493710 Iteration 12 RMS(Cart)= 0.00002358 RMS(Int)= 0.00494509 Iteration 13 RMS(Cart)= 0.00001431 RMS(Int)= 0.00494993 Iteration 14 RMS(Cart)= 0.00000868 RMS(Int)= 0.00495288 Iteration 15 RMS(Cart)= 0.00000527 RMS(Int)= 0.00495466 Iteration 16 RMS(Cart)= 0.00000320 RMS(Int)= 0.00495575 Iteration 17 RMS(Cart)= 0.00000194 RMS(Int)= 0.00495641 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00495681 Iteration 19 RMS(Cart)= 0.00000071 RMS(Int)= 0.00495705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101221 0.481306 -0.053292 2 6 0 0.809537 -0.267104 0.805828 3 6 0 1.862496 0.159735 1.804498 4 1 0 2.503283 0.935800 1.358915 5 6 0 2.787750 -1.034567 2.153738 6 1 0 3.285161 -1.418640 1.254236 7 1 0 3.564778 -0.746773 2.869389 8 1 0 2.223294 -1.867037 2.591995 9 14 0 1.099536 0.879421 3.420196 10 6 0 0.073546 -0.466529 4.271110 11 1 0 -0.383564 -0.090951 5.194286 12 1 0 -0.738524 -0.793538 3.610979 13 1 0 0.665058 -1.351997 4.529901 14 6 0 -0.020781 2.370746 3.097348 15 1 0 -0.436360 2.731581 4.045974 16 1 0 0.513691 3.207138 2.633507 17 1 0 -0.857175 2.103017 2.443215 18 6 0 2.520924 1.428871 4.550651 19 6 0 3.335862 2.520446 4.192807 20 6 0 4.390752 2.941972 5.002627 21 6 0 4.658112 2.277318 6.201513 22 6 0 3.865951 1.193139 6.580422 23 6 0 2.812756 0.777292 5.762429 24 1 0 2.208162 -0.069642 6.078602 25 1 0 4.066846 0.671130 7.512855 26 1 0 5.478395 2.603627 6.835879 27 1 0 5.002904 3.788376 4.700741 28 1 0 3.145872 3.056632 3.264235 29 6 0 0.285146 1.941342 -0.362354 30 1 0 0.500045 2.084061 -1.430447 31 1 0 -0.624707 2.518139 -0.148274 32 1 0 1.104256 2.389567 0.206741 33 1 0 -0.647206 -0.028603 -0.660935 34 1 0 0.557569 -1.328631 0.852145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341610 0.000000 3 C 2.580094 1.512698 0.000000 4 H 2.823260 2.149805 1.100650 0.000000 5 C 3.792927 2.513800 1.550619 2.143598 0.000000 6 H 3.931527 2.766915 2.195001 2.483078 1.097285 7 H 4.695367 3.475589 2.203069 2.497870 1.094876 8 H 4.124979 2.783682 2.204116 3.074862 1.097126 9 Si 3.635966 2.869415 1.926275 2.494507 2.849093 10 C 4.427144 3.548187 3.110742 4.043641 3.488958 11 H 5.300903 4.551163 4.074100 4.908990 4.493615 12 H 3.969544 3.246922 3.307175 4.309492 3.823121 13 H 4.968358 3.881571 3.338715 4.320677 3.201990 14 C 3.675786 3.591483 3.179114 3.384099 4.513802 15 H 4.707092 4.587257 4.113800 4.368824 5.306535 16 H 3.849569 3.936787 3.434123 3.277505 4.836692 17 H 3.127461 3.328128 3.403074 3.718976 4.818061 18 C 5.286694 4.452963 3.096060 3.229646 3.447451 19 C 5.714049 5.062053 3.667122 3.351900 4.134773 20 C 7.072289 6.382507 4.935682 4.567702 5.147684 21 C 7.944401 7.099228 5.624355 5.467515 5.554397 22 C 7.660683 6.694768 5.281212 5.402520 5.071560 23 C 6.423601 5.447160 4.116988 4.417221 4.038083 24 H 6.507140 5.458690 4.294190 4.834611 4.083082 25 H 8.544519 7.514956 6.140523 6.354979 5.767636 26 H 8.993271 8.148672 6.660490 6.452137 6.511411 27 H 7.587097 7.014385 5.605125 5.055007 5.886842 28 H 5.187310 4.748626 3.488538 2.922515 4.254335 29 C 1.503680 2.552816 3.218293 2.982283 4.631391 30 H 2.150451 3.259553 4.003021 3.621050 5.273122 31 H 2.164412 3.274896 3.944815 3.815722 5.437448 32 H 2.171441 2.739282 2.846034 2.323407 4.283649 33 H 1.090587 2.080956 3.523129 3.864641 4.553380 34 H 2.074595 1.092004 2.196598 3.028245 2.598908 6 7 8 9 10 6 H 0.000000 7 H 1.771527 0.000000 8 H 1.765848 1.769610 0.000000 9 Si 3.840498 3.004216 3.080873 0.000000 10 C 4.508049 3.772540 3.066311 1.894278 0.000000 11 H 5.544934 4.628678 4.089267 2.507709 1.096478 12 H 4.704788 4.366985 3.311056 2.492720 1.096433 13 H 4.195160 3.395877 2.539458 2.529713 1.095861 14 C 5.355909 4.756798 4.821831 1.892985 3.071929 15 H 6.234409 5.430692 5.507731 2.486176 3.246321 16 H 5.566081 4.999819 5.354598 2.525938 4.046147 17 H 5.565490 5.277935 5.027201 2.506072 3.287858 18 C 4.422525 2.941038 3.845507 1.897410 3.108109 19 C 4.914688 3.532500 4.801084 2.879417 4.423896 20 C 5.855570 4.340482 5.799620 4.194080 5.548988 21 C 6.326188 4.630719 6.011043 4.727928 5.680968 22 C 5.960450 4.198301 5.288719 4.211710 4.740228 23 C 5.036774 3.355294 4.170323 2.903723 3.357737 24 H 5.123888 3.549362 3.922663 3.032638 2.825090 25 H 6.644432 4.881014 5.835738 5.059463 5.267791 26 H 7.221056 5.533548 6.970873 5.814996 6.724306 27 H 6.476268 5.098003 6.645054 5.033696 6.525900 28 H 4.907907 3.846723 5.054262 2.991999 4.781803 29 C 4.785701 5.331615 5.195031 4.012306 5.226051 30 H 5.218554 5.991227 5.895828 5.033814 6.260604 31 H 5.722965 6.108823 5.903384 4.288635 5.378359 32 H 4.511766 4.793798 5.006032 3.550614 5.073336 33 H 4.589509 5.542541 4.711810 4.531142 5.003631 34 H 2.758539 3.667579 2.468115 3.429885 3.559047 11 12 13 14 15 11 H 0.000000 12 H 1.768187 0.000000 13 H 1.769534 1.768145 0.000000 14 C 3.254030 3.285067 4.047395 0.000000 15 H 3.047638 3.564687 4.257102 1.096722 0.000000 16 H 4.270837 4.304521 4.940136 1.095610 1.767432 17 H 3.550520 3.125344 4.313766 1.095046 1.772291 18 C 3.340685 4.055377 3.343336 3.075627 3.270669 19 C 4.653653 5.284093 4.716211 3.534047 3.780978 20 C 5.659457 6.496168 5.704599 4.839216 4.925491 21 C 5.660540 6.727905 5.648956 5.615746 5.550346 22 C 4.650660 5.828008 4.574721 5.350256 5.224950 23 C 3.360520 4.439351 3.265824 4.203651 4.161997 24 H 2.738524 3.911029 2.534577 4.451017 4.355677 25 H 5.075695 6.360933 4.956130 6.252526 6.045129 26 H 6.657187 7.784009 6.643246 6.653704 6.540968 27 H 6.656336 7.426003 6.728264 5.460582 5.579527 28 H 5.107768 5.480198 5.214629 3.244376 3.680917 29 C 5.954296 4.931009 5.909703 3.499646 4.536343 30 H 7.028409 5.935537 6.881822 4.566659 5.593507 31 H 5.950500 5.011201 6.206994 3.304620 4.203897 32 H 5.765603 5.011669 5.734276 3.101882 4.150925 33 H 5.861485 4.340819 5.515269 4.502663 5.460592 34 H 4.612133 3.094729 3.679401 4.365870 5.260586 16 17 18 19 20 16 H 0.000000 17 H 1.770472 0.000000 18 C 3.296462 4.038231 0.000000 19 C 3.296607 4.562552 1.408444 0.000000 20 C 4.551335 5.898744 2.447451 1.395094 0.000000 21 C 5.547203 6.676345 2.830686 2.417097 1.396630 22 C 5.556256 6.344469 2.446352 2.782704 2.413145 23 C 4.580394 5.122804 1.406459 2.403319 2.784460 24 H 5.047495 5.228076 2.162868 3.396541 3.871854 25 H 6.547082 7.210931 3.426178 3.870016 3.400424 26 H 6.532415 7.725643 3.917774 3.403410 2.158300 27 H 4.976377 6.502107 3.427830 2.155150 1.087319 28 H 2.710876 4.196170 2.166802 1.088961 2.141233 29 C 3.260315 3.033522 5.422080 5.512869 6.829369 30 H 4.216302 4.104590 6.347185 6.312945 7.566905 31 H 3.083662 2.634802 5.758593 5.876316 7.201822 32 H 2.627999 2.988501 4.668987 4.570111 5.840097 33 H 4.761412 3.771423 6.270718 6.776525 8.141331 34 H 4.873231 4.038466 5.013733 5.804681 7.082220 21 22 23 24 25 21 C 0.000000 22 C 1.395183 0.000000 23 C 2.418308 1.396875 0.000000 24 H 3.394936 2.143527 1.087565 0.000000 25 H 2.156166 1.087329 2.155922 2.461815 0.000000 26 H 1.087088 2.157477 3.404912 4.291184 2.487028 27 H 2.157427 3.400164 3.871764 4.959173 4.301326 28 H 3.394378 3.871461 3.398136 4.309704 4.958788 29 C 7.894306 7.847555 6.727318 7.016265 8.828002 30 H 8.693312 8.734820 7.667708 7.996369 9.731448 31 H 8.263532 8.197376 7.055715 7.314078 9.171423 32 H 6.969920 7.048561 6.031922 6.461043 8.069031 33 H 8.975348 8.619657 7.340328 7.319574 9.461646 34 H 7.644152 7.079397 5.799282 5.623643 7.789680 26 27 28 29 30 26 H 0.000000 27 H 2.487677 0.000000 28 H 4.289815 2.459180 0.000000 29 C 8.900731 7.162661 4.751818 0.000000 30 H 9.663646 7.795633 5.475978 1.098804 0.000000 31 H 9.275427 7.536342 5.113947 1.098343 1.759959 32 H 7.945086 6.111641 3.736501 1.093488 1.771663 33 H 10.032639 8.674136 6.270014 2.199799 2.524219 34 H 8.688052 7.794643 5.634538 3.498850 4.106094 31 32 33 34 31 H 0.000000 32 H 1.769711 0.000000 33 H 2.597926 3.109345 0.000000 34 H 4.146837 3.813189 2.330444 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0685717 0.3438949 0.3284189 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 980.0505763109 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.006062 -0.000989 0.003566 Rot= 1.000000 -0.000030 -0.000277 -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) = -796.939384972 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 0.004396740 -0.000793470 -0.004001315 2 6 -0.004642422 0.001024937 0.005599739 3 6 0.004008190 -0.003836828 -0.002875218 4 1 -0.002059240 0.002104104 0.001290986 5 6 0.000248271 0.001288482 -0.001730884 6 1 0.000122901 -0.000116562 0.000024152 7 1 -0.000059533 0.000077293 -0.000042357 8 1 -0.000210330 0.000309739 -0.000112614 9 14 -0.000500969 -0.000653041 0.000675260 10 6 -0.000069089 0.000144055 0.000247390 11 1 -0.000057645 -0.000086276 0.000032209 12 1 -0.000018354 -0.000004826 -0.000003781 13 1 0.000009067 -0.000000715 0.000013784 14 6 0.000136595 -0.000004119 -0.000264259 15 1 0.000025792 0.000004613 -0.000033518 16 1 0.000019166 0.000048904 -0.000039911 17 1 -0.000017336 -0.000042829 -0.000168608 18 6 0.000019295 0.000052006 0.000005064 19 6 0.000018795 -0.000024962 0.000034258 20 6 0.000014357 0.000006065 -0.000001910 21 6 0.000000075 -0.000000028 0.000002634 22 6 -0.000006034 -0.000005816 -0.000010666 23 6 0.000008405 -0.000010860 0.000002138 24 1 -0.000017079 0.000005296 -0.000016046 25 1 -0.000000006 0.000001275 0.000000552 26 1 -0.000002424 0.000001950 -0.000000652 27 1 0.000000361 -0.000000745 0.000002755 28 1 -0.000001827 0.000026482 0.000007452 29 6 -0.000318233 -0.000001299 0.000364863 30 1 -0.000015609 -0.000022404 0.000036456 31 1 0.000015704 0.000063248 0.000084695 32 1 -0.000043742 0.000133127 0.000046239 33 1 -0.000093765 0.000030551 0.000165621 34 1 -0.000910077 0.000282653 0.000665490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599739 RMS 0.001201524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046805 RMS 0.000462255 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 --- 0.00046 0.00102 0.00140 0.00213 0.00294 Eigenvalues --- 0.00367 0.01214 0.01354 0.01852 0.02016 Eigenvalues --- 0.02053 0.02143 0.02184 0.02304 0.02409 Eigenvalues --- 0.02420 0.02506 0.02580 0.02864 0.03035 Eigenvalues --- 0.03356 0.03649 0.03935 0.04317 0.04704 Eigenvalues --- 0.04796 0.05179 0.05348 0.05466 0.05613 Eigenvalues --- 0.06800 0.06871 0.08218 0.08816 0.11360 Eigenvalues --- 0.12308 0.12781 0.12929 0.13239 0.13294 Eigenvalues --- 0.13701 0.13793 0.14274 0.14414 0.14503 Eigenvalues --- 0.14959 0.15038 0.15561 0.15914 0.15977 Eigenvalues --- 0.16030 0.16144 0.16315 0.16774 0.16959 Eigenvalues --- 0.17123 0.18725 0.19629 0.19901 0.20105 Eigenvalues --- 0.20309 0.21785 0.21983 0.23359 0.27545 Eigenvalues --- 0.29794 0.32492 0.33306 0.33501 0.33835 Eigenvalues --- 0.33878 0.33925 0.34054 0.34106 0.34118 Eigenvalues --- 0.34267 0.34311 0.34427 0.34575 0.34670 Eigenvalues --- 0.34740 0.34999 0.35097 0.35132 0.35153 Eigenvalues --- 0.35162 0.35198 0.35317 0.37922 0.41544 Eigenvalues --- 0.41746 0.45542 0.45804 0.46741 0.60607 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.41287646D-04 EMin= 4.64300663D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02410671 RMS(Int)= 0.00015745 Iteration 2 RMS(Cart)= 0.00026442 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002369 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000200 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53528 -0.00029 0.00000 -0.00008 -0.00008 2.53520 R2 2.84154 0.00001 0.00000 0.00006 0.00006 2.84160 R3 2.06091 -0.00004 0.00000 -0.00006 -0.00006 2.06085 R4 2.85859 -0.00103 0.00000 -0.00289 -0.00289 2.85569 R5 2.06359 -0.00004 0.00000 -0.00004 -0.00004 2.06355 R6 2.07993 -0.00024 0.00000 -0.00073 -0.00073 2.07920 R7 2.93025 -0.00156 0.00000 -0.00296 -0.00296 2.92728 R8 3.64013 0.00037 0.00000 -0.00029 -0.00029 3.63984 R9 2.07357 0.00008 0.00000 -0.00006 -0.00006 2.07351 R10 2.06902 -0.00005 0.00000 0.00002 0.00002 2.06903 R11 2.07327 -0.00017 0.00000 0.00017 0.00017 2.07344 R12 3.57967 0.00017 0.00000 -0.00008 -0.00008 3.57959 R13 3.57722 0.00000 0.00000 -0.00006 -0.00006 3.57717 R14 3.58559 0.00006 0.00000 -0.00011 -0.00011 3.58548 R15 2.07204 0.00002 0.00000 0.00001 0.00001 2.07205 R16 2.07196 0.00002 0.00000 -0.00002 -0.00002 2.07193 R17 2.07088 0.00001 0.00000 0.00020 0.00020 2.07107 R18 2.07250 -0.00004 0.00000 -0.00012 -0.00012 2.07238 R19 2.07040 0.00006 0.00000 0.00023 0.00023 2.07063 R20 2.06934 0.00012 0.00000 0.00018 0.00018 2.06952 R21 2.66157 0.00002 0.00000 0.00003 0.00003 2.66160 R22 2.65782 -0.00002 0.00000 0.00003 0.00003 2.65786 R23 2.63635 0.00001 0.00000 0.00000 0.00000 2.63634 R24 2.05784 0.00001 0.00000 -0.00004 -0.00004 2.05780 R25 2.63925 0.00000 0.00000 0.00002 0.00002 2.63926 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R27 2.63651 0.00000 0.00000 -0.00002 -0.00002 2.63649 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63971 -0.00001 0.00000 -0.00005 -0.00005 2.63967 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05475 R31 2.05520 0.00000 0.00000 -0.00002 -0.00002 2.05517 R32 2.07644 -0.00004 0.00000 -0.00008 -0.00008 2.07636 R33 2.07557 0.00004 0.00000 0.00010 0.00010 2.07566 R34 2.06639 0.00005 0.00000 0.00014 0.00014 2.06653 A1 2.22521 -0.00003 0.00000 0.00002 -0.00002 2.22519 A2 2.04686 -0.00002 0.00000 0.00081 0.00078 2.04764 A3 2.00800 0.00007 0.00000 0.00033 0.00030 2.00830 A4 2.25604 -0.00066 0.00000 -0.00330 -0.00340 2.25264 A5 2.03489 0.00026 0.00000 -0.00028 -0.00037 2.03452 A6 1.98986 0.00048 0.00000 0.00197 0.00187 1.99173 A7 1.91446 0.00034 0.00000 -0.00107 -0.00119 1.91327 A8 1.92486 0.00006 0.00000 -0.00469 -0.00472 1.92014 A9 1.96434 -0.00098 0.00000 -0.00326 -0.00325 1.96110 A10 1.86174 0.00013 0.00000 -0.01888 -0.01897 1.84278 A11 1.88254 -0.00071 0.00000 0.01696 0.01702 1.89956 A12 1.91260 0.00121 0.00000 0.01051 0.01053 1.92313 A13 1.93419 0.00034 0.00000 0.00144 0.00144 1.93563 A14 1.94791 -0.00008 0.00000 -0.00074 -0.00074 1.94717 A15 1.94700 -0.00054 0.00000 -0.00107 -0.00107 1.94593 A16 1.88190 -0.00006 0.00000 0.00077 0.00077 1.88267 A17 1.87035 0.00010 0.00000 -0.00004 -0.00004 1.87031 A18 1.87913 0.00026 0.00000 -0.00031 -0.00031 1.87882 A19 1.90269 0.00045 0.00000 0.00358 0.00359 1.90628 A20 1.96676 -0.00072 0.00000 -0.01294 -0.01294 1.95383 A21 1.88726 0.00013 0.00000 0.00307 0.00307 1.89033 A22 1.89213 0.00017 0.00000 0.00434 0.00434 1.89647 A23 1.92183 -0.00029 0.00000 -0.00083 -0.00085 1.92098 A24 1.89318 0.00025 0.00000 0.00281 0.00280 1.89598 A25 1.93973 0.00015 0.00000 0.00039 0.00039 1.94012 A26 1.92050 -0.00001 0.00000 0.00082 0.00082 1.92132 A27 1.96909 -0.00003 0.00000 -0.00084 -0.00084 1.96825 A28 1.87581 -0.00006 0.00000 -0.00021 -0.00021 1.87559 A29 1.87860 -0.00006 0.00000 -0.00003 -0.00003 1.87857 A30 1.87651 0.00001 0.00000 -0.00014 -0.00014 1.87637 A31 1.91340 0.00004 0.00000 0.00458 0.00458 1.91798 A32 1.96591 0.00000 0.00000 -0.00299 -0.00299 1.96292 A33 1.94046 -0.00007 0.00000 -0.00159 -0.00160 1.93886 A34 1.87536 -0.00001 0.00000 0.00012 0.00012 1.87548 A35 1.88358 0.00006 0.00000 0.00070 0.00070 1.88428 A36 1.88215 -0.00002 0.00000 -0.00070 -0.00071 1.88145 A37 2.10192 0.00013 0.00000 0.00075 0.00075 2.10267 A38 2.13483 -0.00011 0.00000 -0.00074 -0.00074 2.13409 A39 2.04642 -0.00001 0.00000 -0.00002 -0.00002 2.04641 A40 2.12257 0.00000 0.00000 -0.00006 -0.00006 2.12251 A41 2.09129 0.00002 0.00000 0.00009 0.00009 2.09138 A42 2.06932 -0.00002 0.00000 -0.00003 -0.00003 2.06929 A43 2.09353 0.00000 0.00000 0.00006 0.00006 2.09358 A44 2.09409 0.00000 0.00000 0.00005 0.00005 2.09415 A45 2.09556 0.00000 0.00000 -0.00011 -0.00011 2.09545 A46 2.08777 0.00000 0.00000 -0.00001 -0.00001 2.08777 A47 2.09731 0.00000 0.00000 -0.00007 -0.00007 2.09725 A48 2.09810 0.00000 0.00000 0.00007 0.00007 2.09817 A49 2.09485 0.00000 0.00000 -0.00003 -0.00003 2.09481 A50 2.09562 0.00000 0.00000 0.00002 0.00002 2.09564 A51 2.09272 0.00000 0.00000 0.00002 0.00002 2.09274 A52 2.12123 0.00002 0.00000 0.00006 0.00006 2.12129 A53 2.08967 -0.00003 0.00000 -0.00001 -0.00001 2.08965 A54 2.07229 0.00002 0.00000 -0.00005 -0.00005 2.07224 A55 1.92819 -0.00003 0.00000 0.00219 0.00219 1.93038 A56 1.94821 0.00001 0.00000 -0.00216 -0.00216 1.94606 A57 1.96347 0.00014 0.00000 0.00080 0.00080 1.96427 A58 1.85800 0.00002 0.00000 -0.00001 -0.00001 1.85799 A59 1.88194 -0.00001 0.00000 0.00059 0.00059 1.88253 A60 1.87950 -0.00013 0.00000 -0.00145 -0.00145 1.87805 D1 0.13587 -0.00122 0.00000 -0.00468 -0.00470 0.13117 D2 -3.08521 0.00026 0.00000 -0.03142 -0.03141 -3.11662 D3 -3.09516 -0.00084 0.00000 0.01209 0.01208 -3.08308 D4 -0.03306 0.00064 0.00000 -0.01465 -0.01463 -0.04769 D5 2.10545 0.00020 0.00000 0.01170 0.01170 2.11715 D6 -2.11391 0.00021 0.00000 0.01174 0.01174 -2.10217 D7 0.00133 0.00014 0.00000 0.00887 0.00887 0.01020 D8 -0.94840 -0.00017 0.00000 -0.00477 -0.00477 -0.95317 D9 1.11542 -0.00015 0.00000 -0.00473 -0.00473 1.11069 D10 -3.05252 -0.00022 0.00000 -0.00760 -0.00760 -3.06012 D11 -0.69814 0.00305 0.00000 0.00000 0.00000 -0.69814 D12 -2.74367 0.00265 0.00000 0.02644 0.02646 -2.71721 D13 1.39779 0.00174 0.00000 0.01858 0.01860 1.41639 D14 2.52127 0.00161 0.00000 0.02625 0.02625 2.54752 D15 0.47574 0.00121 0.00000 0.05269 0.05271 0.52844 D16 -1.66599 0.00030 0.00000 0.04483 0.04485 -1.62114 D17 1.03491 0.00026 0.00000 -0.00610 -0.00605 1.02886 D18 3.13262 0.00037 0.00000 -0.00465 -0.00460 3.12802 D19 -1.04760 0.00026 0.00000 -0.00630 -0.00625 -1.05385 D20 -1.04302 -0.00025 0.00000 0.00887 0.00879 -1.03422 D21 1.05470 -0.00015 0.00000 0.01032 0.01024 1.06494 D22 -3.12552 -0.00025 0.00000 0.00867 0.00859 -3.11693 D23 -3.07652 -0.00010 0.00000 -0.00617 -0.00614 -3.08266 D24 -0.97881 0.00000 0.00000 -0.00472 -0.00469 -0.98349 D25 1.12416 -0.00010 0.00000 -0.00637 -0.00633 1.11783 D26 1.08732 0.00030 0.00000 -0.02415 -0.02415 1.06317 D27 -1.01420 0.00024 0.00000 -0.02374 -0.02373 -1.03794 D28 -3.10656 0.00029 0.00000 -0.02130 -0.02130 -3.12786 D29 -3.08160 -0.00037 0.00000 -0.01600 -0.01605 -3.09765 D30 1.10006 -0.00043 0.00000 -0.01559 -0.01563 1.08443 D31 -0.99230 -0.00039 0.00000 -0.01316 -0.01320 -1.00550 D32 -1.06128 0.00003 0.00000 -0.02350 -0.02346 -1.08474 D33 3.12039 -0.00003 0.00000 -0.02309 -0.02305 3.09734 D34 1.02803 0.00001 0.00000 -0.02065 -0.02061 1.00741 D35 -3.13505 0.00025 0.00000 -0.00712 -0.00712 3.14101 D36 -1.05937 0.00026 0.00000 -0.00661 -0.00661 -1.06597 D37 1.03621 0.00024 0.00000 -0.00677 -0.00677 1.02944 D38 -0.98823 -0.00024 0.00000 -0.01804 -0.01804 -1.00627 D39 1.08746 -0.00023 0.00000 -0.01753 -0.01753 1.06993 D40 -3.10015 -0.00025 0.00000 -0.01769 -0.01769 -3.11784 D41 1.08037 0.00000 0.00000 -0.01253 -0.01252 1.06785 D42 -3.12713 0.00001 0.00000 -0.01201 -0.01201 -3.13914 D43 -1.03155 -0.00002 0.00000 -0.01218 -0.01218 -1.04373 D44 3.12969 0.00011 0.00000 -0.00487 -0.00487 3.12482 D45 -1.06635 0.00012 0.00000 -0.00353 -0.00353 -1.06988 D46 1.04845 0.00006 0.00000 -0.00769 -0.00769 1.04076 D47 1.02211 -0.00012 0.00000 -0.00411 -0.00411 1.01801 D48 3.10926 -0.00010 0.00000 -0.00277 -0.00277 3.10649 D49 -1.05913 -0.00017 0.00000 -0.00693 -0.00692 -1.06605 D50 -1.06456 -0.00001 0.00000 -0.00720 -0.00720 -1.07176 D51 1.02259 0.00000 0.00000 -0.00586 -0.00587 1.01672 D52 3.13739 -0.00006 0.00000 -0.01002 -0.01002 3.12737 D53 1.18236 -0.00037 0.00000 -0.00231 -0.00231 1.18004 D54 -1.95499 -0.00036 0.00000 -0.00026 -0.00026 -1.95525 D55 -3.02361 0.00009 0.00000 0.00339 0.00339 -3.02022 D56 0.12223 0.00010 0.00000 0.00544 0.00544 0.12767 D57 -0.95565 0.00028 0.00000 0.00985 0.00985 -0.94580 D58 2.19019 0.00029 0.00000 0.01190 0.01190 2.20209 D59 -3.13702 0.00002 0.00000 0.00188 0.00188 -3.13514 D60 0.00622 0.00002 0.00000 0.00213 0.00213 0.00835 D61 0.00053 0.00001 0.00000 -0.00007 -0.00007 0.00047 D62 -3.13941 0.00001 0.00000 0.00018 0.00018 -3.13923 D63 3.13817 -0.00001 0.00000 -0.00183 -0.00183 3.13634 D64 -0.00565 -0.00001 0.00000 -0.00185 -0.00185 -0.00750 D65 0.00070 0.00000 0.00000 0.00015 0.00015 0.00086 D66 3.14006 0.00000 0.00000 0.00013 0.00013 3.14019 D67 -0.00121 0.00000 0.00000 -0.00007 -0.00007 -0.00129 D68 -3.14114 0.00000 0.00000 0.00005 0.00005 -3.14109 D69 3.13875 -0.00001 0.00000 -0.00031 -0.00031 3.13844 D70 -0.00118 0.00000 0.00000 -0.00019 -0.00019 -0.00137 D71 0.00065 0.00000 0.00000 0.00013 0.00013 0.00078 D72 -3.14018 0.00000 0.00000 0.00007 0.00007 -3.14011 D73 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D74 -0.00025 0.00000 0.00000 -0.00005 -0.00005 -0.00031 D75 0.00056 0.00000 0.00000 -0.00004 -0.00004 0.00052 D76 -3.14031 0.00000 0.00000 -0.00001 -0.00001 -3.14032 D77 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D78 0.00052 0.00000 0.00000 0.00004 0.00004 0.00056 D79 -0.00126 0.00000 0.00000 -0.00010 -0.00010 -0.00136 D80 -3.14064 0.00000 0.00000 -0.00008 -0.00008 -3.14072 D81 3.13961 0.00000 0.00000 -0.00013 -0.00013 3.13948 D82 0.00023 0.00000 0.00000 -0.00011 -0.00011 0.00012 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.092615 0.001800 NO RMS Displacement 0.024052 0.001200 NO Predicted change in Energy=-1.228089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091607 0.462532 -0.046056 2 6 0 0.804795 -0.273507 0.819631 3 6 0 1.861754 0.171948 1.803518 4 1 0 2.497021 0.941550 1.340129 5 6 0 2.810286 -1.007595 2.132947 6 1 0 3.296317 -1.384646 1.224335 7 1 0 3.595713 -0.708499 2.834672 8 1 0 2.265903 -1.848049 2.581463 9 14 0 1.101305 0.885604 3.422889 10 6 0 0.067433 -0.456311 4.270536 11 1 0 -0.381079 -0.083084 5.198875 12 1 0 -0.751363 -0.772109 3.613282 13 1 0 0.652856 -1.348612 4.519971 14 6 0 -0.008247 2.381401 3.084124 15 1 0 -0.435953 2.749332 4.024524 16 1 0 0.538084 3.212402 2.624140 17 1 0 -0.835798 2.115346 2.418007 18 6 0 2.520600 1.428590 4.558984 19 6 0 3.339467 2.519346 4.207606 20 6 0 4.394083 2.933970 5.021334 21 6 0 4.657173 2.263130 6.217726 22 6 0 3.861118 1.179586 6.590195 23 6 0 2.808305 0.770598 5.768304 24 1 0 2.200687 -0.076019 6.079443 25 1 0 4.058665 0.652767 7.520632 26 1 0 5.477220 2.584190 6.855071 27 1 0 5.009353 3.779915 4.724557 28 1 0 3.152741 3.060503 3.281281 29 6 0 0.270202 1.919373 -0.372953 30 1 0 0.469704 2.053411 -1.445106 31 1 0 -0.637905 2.496034 -0.150983 32 1 0 1.095280 2.375355 0.181310 33 1 0 -0.668395 -0.053151 -0.634085 34 1 0 0.535652 -1.328655 0.901155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341568 0.000000 3 C 2.576584 1.511167 0.000000 4 H 2.817265 2.147302 1.100264 0.000000 5 C 3.781606 2.507125 1.549051 2.127407 0.000000 6 H 3.911026 2.757915 2.194631 2.462411 1.097255 7 H 4.684941 3.469702 2.201154 2.482629 1.094884 8 H 4.119491 2.778141 2.202027 3.062056 1.097215 9 Si 3.637590 2.865031 1.926123 2.507795 2.858106 10 C 4.413369 3.533535 3.114559 4.055145 3.520859 11 H 5.294377 4.540962 4.077228 4.921712 4.521000 12 H 3.952935 3.236467 3.315851 4.319241 3.864219 13 H 4.944072 3.856352 3.339559 4.330956 3.235534 14 C 3.672881 3.582945 3.165207 3.375063 4.509341 15 H 4.698659 4.576936 4.105513 4.367652 5.313251 16 H 3.858895 3.934329 3.416121 3.262343 4.817940 17 H 3.108614 3.309527 3.381003 3.694225 4.809152 18 C 5.295250 4.452402 3.099326 3.255579 3.450301 19 C 5.733474 5.069808 3.670634 3.379583 4.125961 20 C 7.092091 6.389460 4.939210 4.595634 5.136841 21 C 7.957482 7.100336 5.627845 5.495797 5.549239 22 C 7.665716 6.689693 5.284417 5.429605 5.074945 23 C 6.425117 5.439997 4.119935 4.442392 4.046949 24 H 6.500769 5.445469 4.296498 4.856373 4.100522 25 H 8.545672 7.506601 6.143533 6.381280 5.774288 26 H 9.007320 8.150124 6.663985 6.480312 6.504761 27 H 7.612359 7.025452 5.608679 5.081583 5.871337 28 H 5.214516 4.763212 3.492017 2.947542 4.240916 29 C 1.503710 2.552796 3.213029 2.974812 4.615051 30 H 2.152021 3.264333 4.003906 3.619915 5.258379 31 H 2.162944 3.270142 3.933160 3.803629 5.420496 32 H 2.172084 2.740128 2.841486 2.315931 4.265499 33 H 1.090554 2.081378 3.520544 3.860933 4.546279 34 H 2.074304 1.091981 2.196500 3.032078 2.606597 6 7 8 9 10 6 H 0.000000 7 H 1.772003 0.000000 8 H 1.765868 1.769486 0.000000 9 Si 3.847824 3.018151 3.088226 0.000000 10 C 4.535067 3.817599 3.102124 1.894237 0.000000 11 H 5.569045 4.668561 4.119764 2.507976 1.096482 12 H 4.739829 4.416712 3.365440 2.493319 1.096420 13 H 4.224973 3.451142 2.570830 2.529114 1.095965 14 C 5.344348 4.753760 4.828319 1.892954 3.076672 15 H 6.233832 5.443039 5.524342 2.489701 3.254238 16 H 5.540771 4.976634 5.347461 2.523729 4.048653 17 H 5.545193 5.271242 5.035450 2.504879 3.295620 18 C 4.431243 2.948944 3.835599 1.897352 3.107102 19 C 4.913544 3.517043 4.782365 2.879976 4.423200 20 C 5.854292 4.322785 5.774931 4.194427 5.547757 21 C 6.331836 4.626266 5.986850 4.727884 5.679139 22 C 5.973837 4.211800 5.270789 4.211273 4.738040 23 C 5.052809 3.378451 4.160224 2.903110 3.355740 24 H 5.146356 3.588128 3.921761 3.031607 2.822683 25 H 6.661499 4.901590 5.819232 5.058823 5.265274 26 H 7.225869 5.526796 6.944136 5.814955 6.722371 27 H 6.469833 5.071086 6.617654 5.034304 6.524901 28 H 4.900101 3.821134 5.036875 2.993097 4.781813 29 C 4.756599 5.315411 5.186989 4.020923 5.219864 30 H 5.189980 5.976335 5.887358 5.045797 6.255325 31 H 5.694671 6.091526 5.896560 4.288461 5.363178 32 H 4.479963 4.775212 4.996822 3.567524 5.079032 33 H 4.576630 5.535736 4.708663 4.524614 4.975871 34 H 2.780081 3.672472 2.467179 3.403241 3.511829 11 12 13 14 15 11 H 0.000000 12 H 1.768041 0.000000 13 H 1.769602 1.768126 0.000000 14 C 3.268771 3.282812 4.051137 0.000000 15 H 3.066707 3.559375 4.268971 1.096658 0.000000 16 H 4.281863 4.303185 4.940668 1.095730 1.767557 17 H 3.573946 3.126213 4.316636 1.095142 1.772769 18 C 3.333821 4.055018 3.347065 3.078657 3.281953 19 C 4.647334 5.284106 4.719804 3.533897 3.786846 20 C 5.651222 6.495633 5.708648 4.841345 4.935278 21 C 5.650377 6.726668 5.653460 5.621352 5.566548 22 C 4.639649 5.826329 4.579363 5.358067 5.245149 23 C 3.350402 4.437938 3.270375 4.210994 4.181072 24 H 2.727813 3.909103 2.539140 4.459847 4.376890 25 H 5.063927 6.358775 4.960748 6.261833 6.067944 26 H 6.646578 7.782621 6.647866 6.659693 6.557811 27 H 6.648646 7.425746 6.732215 5.461060 5.586010 28 H 5.103645 5.480982 5.217670 3.239120 3.678038 29 C 5.956447 4.917086 5.896342 3.498912 4.530485 30 H 7.030713 5.921305 6.869458 4.566173 5.587609 31 H 5.944644 4.986313 6.185885 3.297806 4.188055 32 H 5.779231 5.009496 5.734775 3.105500 4.153892 33 H 5.840108 4.308586 5.476149 4.493096 5.441560 34 H 4.567520 3.053160 3.620768 4.338859 5.227756 16 17 18 19 20 16 H 0.000000 17 H 1.770190 0.000000 18 C 3.294841 4.039904 0.000000 19 C 3.291723 4.560561 1.408459 0.000000 20 C 4.548933 5.899077 2.447422 1.395092 0.000000 21 C 5.548142 6.680751 2.830693 2.417143 1.396638 22 C 5.559180 6.351678 2.446386 2.782769 2.413138 23 C 4.582802 5.129553 1.406478 2.403336 2.784391 24 H 5.051443 5.237216 2.162865 3.396544 3.871772 25 H 6.551477 7.220227 3.426208 3.870077 3.400424 26 H 6.533797 7.730559 3.917783 3.403420 2.158269 27 H 4.972532 6.500519 3.427833 2.155179 1.087317 28 H 2.700248 4.188915 2.166857 1.088942 2.141197 29 C 3.275096 3.008505 5.443268 5.546339 6.865430 30 H 4.231630 4.078212 6.375396 6.356555 7.615181 31 H 3.097974 2.604572 5.770562 5.900621 7.229492 32 H 2.641691 2.966391 4.700206 4.611742 5.883875 33 H 4.768171 3.747755 6.271620 6.791367 8.156920 34 H 4.856941 4.005354 4.992207 5.796646 7.073425 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418252 1.396851 0.000000 24 H 3.394858 2.143465 1.087551 0.000000 25 H 2.156163 1.087325 2.155908 2.461755 0.000000 26 H 1.087090 2.157511 3.404891 4.291151 2.487099 27 H 2.157365 3.400112 3.871693 4.959088 4.301267 28 H 3.394382 3.871505 3.398173 4.309743 4.958829 29 C 7.924691 7.869395 6.743640 7.024370 8.846775 30 H 8.734866 8.765348 7.690770 8.009345 9.758427 31 H 8.285684 8.210830 7.063388 7.313773 9.181998 32 H 7.009850 7.081915 6.060049 6.482216 8.100284 33 H 8.981879 8.615471 7.331888 7.300932 9.452133 34 H 7.625863 7.050899 5.767231 5.581765 7.755974 26 27 28 29 30 26 H 0.000000 27 H 2.487519 0.000000 28 H 4.289761 2.459188 0.000000 29 C 8.933048 7.204566 4.792143 0.000000 30 H 9.708238 7.852004 5.527356 1.098762 0.000000 31 H 9.299856 7.570388 5.144713 1.098394 1.759962 32 H 7.986495 6.159046 3.783173 1.093563 1.772067 33 H 10.040498 8.697371 6.294920 2.200001 2.527969 34 H 8.670557 7.792939 5.637275 3.499071 4.116754 31 32 33 34 31 H 0.000000 32 H 1.768873 0.000000 33 H 2.594737 3.110154 0.000000 34 H 4.136723 3.814584 2.331009 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0750351 0.3425326 0.3279473 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.9280479287 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002862 0.001937 0.002043 Rot= 1.000000 -0.000189 0.000267 0.000116 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) = -796.939507619 A.U. after 11 cycles NFock= 11 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 0.003802980 -0.000680256 -0.003674171 2 6 -0.006612528 0.002003560 0.006167355 3 6 0.006165547 -0.005099467 -0.004288621 4 1 -0.003291733 0.003825642 0.001837162 5 6 0.000000505 -0.000020771 -0.000029760 6 1 0.000004208 0.000011352 -0.000016550 7 1 0.000001496 -0.000002559 0.000006425 8 1 0.000003452 -0.000005355 -0.000010499 9 14 0.000035541 0.000013021 0.000001017 10 6 -0.000052512 -0.000009684 -0.000009894 11 1 0.000014283 -0.000009868 0.000000711 12 1 0.000016115 0.000013650 -0.000001455 13 1 0.000013642 0.000010547 0.000003839 14 6 0.000008869 0.000005627 0.000027135 15 1 -0.000003452 -0.000006924 -0.000011622 16 1 0.000003430 0.000021907 -0.000005314 17 1 -0.000012732 -0.000009238 -0.000001376 18 6 -0.000003814 -0.000016980 -0.000000926 19 6 -0.000014658 0.000006666 0.000008570 20 6 -0.000001049 0.000004088 0.000017508 21 6 0.000007043 0.000006431 -0.000014918 22 6 0.000000210 0.000000210 0.000003266 23 6 0.000004438 -0.000000976 -0.000002669 24 1 -0.000003093 -0.000003394 0.000005772 25 1 -0.000001075 -0.000001023 -0.000000131 26 1 -0.000004873 -0.000005355 0.000003649 27 1 -0.000006394 0.000002126 -0.000006005 28 1 0.000003050 -0.000005937 -0.000002279 29 6 0.000007267 -0.000040114 0.000008147 30 1 0.000004822 -0.000010553 0.000017516 31 1 -0.000023102 -0.000001580 0.000000061 32 1 -0.000017728 0.000002875 -0.000026234 33 1 -0.000004272 0.000001472 0.000002386 34 1 -0.000043883 0.000000860 -0.000008095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612528 RMS 0.001486787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116831 RMS 0.000495003 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= -1.23D-04 DEPred=-1.23D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.3487D-01 3.7796D-01 Trust test= 9.99D-01 RLast= 1.26D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00102 0.00140 0.00213 0.00295 Eigenvalues --- 0.00366 0.01214 0.01352 0.01853 0.02016 Eigenvalues --- 0.02053 0.02143 0.02184 0.02304 0.02409 Eigenvalues --- 0.02420 0.02507 0.02580 0.02869 0.03041 Eigenvalues --- 0.03346 0.03646 0.03934 0.04321 0.04707 Eigenvalues --- 0.04795 0.05177 0.05349 0.05467 0.05623 Eigenvalues --- 0.06807 0.06861 0.08207 0.08817 0.11367 Eigenvalues --- 0.12298 0.12782 0.12917 0.13223 0.13293 Eigenvalues --- 0.13701 0.13791 0.14273 0.14403 0.14509 Eigenvalues --- 0.14957 0.15038 0.15555 0.15912 0.15978 Eigenvalues --- 0.16030 0.16146 0.16315 0.16785 0.16993 Eigenvalues --- 0.17118 0.18719 0.19630 0.19891 0.20106 Eigenvalues --- 0.20253 0.21782 0.21981 0.23353 0.27589 Eigenvalues --- 0.29769 0.32494 0.33322 0.33505 0.33836 Eigenvalues --- 0.33887 0.33925 0.34056 0.34102 0.34120 Eigenvalues --- 0.34265 0.34312 0.34427 0.34575 0.34673 Eigenvalues --- 0.34741 0.34999 0.35098 0.35132 0.35153 Eigenvalues --- 0.35162 0.35200 0.35318 0.38021 0.41544 Eigenvalues --- 0.41746 0.45542 0.45804 0.46741 0.60599 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.64259377D-07 EMin= 4.64741491D-04 Quartic linear search produced a step of 0.01402. Iteration 1 RMS(Cart)= 0.00413616 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 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 2.53520 -0.00004 0.00000 -0.00006 -0.00006 2.53514 R2 2.84160 -0.00005 0.00000 -0.00023 -0.00022 2.84138 R3 2.06085 0.00000 0.00000 0.00003 0.00003 2.06088 R4 2.85569 0.00003 -0.00004 0.00014 0.00010 2.85579 R5 2.06355 0.00001 0.00000 0.00002 0.00002 2.06357 R6 2.07920 0.00000 -0.00001 0.00002 0.00001 2.07921 R7 2.92728 0.00001 -0.00004 0.00012 0.00008 2.92736 R8 3.63984 0.00001 0.00000 -0.00008 -0.00009 3.63976 R9 2.07351 0.00001 0.00000 0.00002 0.00002 2.07353 R10 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 R11 2.07344 0.00000 0.00000 0.00002 0.00002 2.07346 R12 3.57959 0.00000 0.00000 -0.00007 -0.00007 3.57952 R13 3.57717 0.00001 0.00000 0.00011 0.00011 3.57727 R14 3.58548 -0.00001 0.00000 -0.00007 -0.00007 3.58541 R15 2.07205 -0.00001 0.00000 -0.00003 -0.00003 2.07202 R16 2.07193 -0.00002 0.00000 -0.00007 -0.00007 2.07187 R17 2.07107 0.00000 0.00000 0.00001 0.00001 2.07109 R18 2.07238 -0.00001 0.00000 -0.00003 -0.00003 2.07235 R19 2.07063 0.00002 0.00000 0.00007 0.00007 2.07070 R20 2.06952 0.00001 0.00000 0.00005 0.00005 2.06957 R21 2.66160 -0.00001 0.00000 -0.00002 -0.00001 2.66159 R22 2.65786 0.00000 0.00000 0.00002 0.00002 2.65788 R23 2.63634 0.00000 0.00000 0.00001 0.00001 2.63635 R24 2.05780 0.00000 0.00000 -0.00001 -0.00002 2.05779 R25 2.63926 -0.00001 0.00000 -0.00003 -0.00003 2.63923 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05517 0.00001 0.00000 0.00003 0.00003 2.05520 R32 2.07636 -0.00002 0.00000 -0.00002 -0.00002 2.07634 R33 2.07566 0.00002 0.00000 0.00005 0.00005 2.07572 R34 2.06653 -0.00003 0.00000 -0.00008 -0.00008 2.06646 A1 2.22519 0.00008 0.00000 0.00044 0.00044 2.22564 A2 2.04764 -0.00004 0.00001 -0.00022 -0.00020 2.04744 A3 2.00830 -0.00004 0.00000 -0.00025 -0.00025 2.00805 A4 2.25264 0.00010 -0.00005 0.00023 0.00018 2.25282 A5 2.03452 0.00010 -0.00001 -0.00037 -0.00037 2.03415 A6 1.99173 -0.00003 0.00003 0.00008 0.00010 1.99183 A7 1.91327 0.00006 -0.00002 0.00028 0.00026 1.91352 A8 1.92014 0.00043 -0.00007 -0.00046 -0.00052 1.91962 A9 1.96110 -0.00042 -0.00005 0.00003 -0.00001 1.96108 A10 1.84278 0.00142 -0.00027 0.00026 0.00000 1.84277 A11 1.89956 -0.00140 0.00024 -0.00056 -0.00032 1.89925 A12 1.92313 0.00001 0.00015 0.00046 0.00060 1.92373 A13 1.93563 -0.00002 0.00002 -0.00020 -0.00018 1.93545 A14 1.94717 0.00001 -0.00001 0.00016 0.00015 1.94732 A15 1.94593 0.00001 -0.00001 -0.00005 -0.00006 1.94587 A16 1.88267 0.00001 0.00001 0.00007 0.00008 1.88275 A17 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A18 1.87882 0.00000 0.00000 0.00002 0.00001 1.87883 A19 1.90628 0.00000 0.00005 0.00008 0.00013 1.90641 A20 1.95383 0.00000 -0.00018 -0.00017 -0.00035 1.95348 A21 1.89033 0.00000 0.00004 0.00019 0.00023 1.89056 A22 1.89647 -0.00001 0.00006 -0.00009 -0.00003 1.89644 A23 1.92098 0.00000 -0.00001 0.00013 0.00011 1.92109 A24 1.89598 0.00000 0.00004 -0.00013 -0.00009 1.89589 A25 1.94012 0.00001 0.00001 0.00008 0.00008 1.94021 A26 1.92132 -0.00002 0.00001 -0.00014 -0.00013 1.92119 A27 1.96825 -0.00002 -0.00001 -0.00019 -0.00020 1.96805 A28 1.87559 0.00001 0.00000 0.00018 0.00018 1.87577 A29 1.87857 0.00000 0.00000 -0.00005 -0.00005 1.87852 A30 1.87637 0.00002 0.00000 0.00014 0.00014 1.87651 A31 1.91798 0.00000 0.00006 0.00001 0.00007 1.91805 A32 1.96292 0.00001 -0.00004 0.00029 0.00025 1.96317 A33 1.93886 -0.00001 -0.00002 -0.00015 -0.00018 1.93868 A34 1.87548 -0.00001 0.00000 0.00001 0.00001 1.87550 A35 1.88428 0.00000 0.00001 -0.00017 -0.00016 1.88412 A36 1.88145 0.00000 -0.00001 0.00000 -0.00001 1.88144 A37 2.10267 -0.00002 0.00001 -0.00020 -0.00019 2.10248 A38 2.13409 0.00002 -0.00001 0.00022 0.00021 2.13430 A39 2.04641 0.00000 0.00000 -0.00002 -0.00002 2.04639 A40 2.12251 0.00001 0.00000 0.00004 0.00004 2.12256 A41 2.09138 0.00000 0.00000 -0.00003 -0.00002 2.09136 A42 2.06929 0.00000 0.00000 -0.00002 -0.00002 2.06927 A43 2.09358 0.00000 0.00000 -0.00002 -0.00002 2.09356 A44 2.09415 -0.00001 0.00000 -0.00005 -0.00005 2.09410 A45 2.09545 0.00001 0.00000 0.00007 0.00007 2.09552 A46 2.08777 0.00000 0.00000 -0.00001 -0.00001 2.08776 A47 2.09725 0.00001 0.00000 0.00006 0.00006 2.09730 A48 2.09817 -0.00001 0.00000 -0.00005 -0.00005 2.09812 A49 2.09481 0.00000 0.00000 0.00003 0.00003 2.09484 A50 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09274 0.00000 0.00000 -0.00002 -0.00002 2.09272 A52 2.12129 -0.00001 0.00000 -0.00003 -0.00003 2.12126 A53 2.08965 0.00001 0.00000 0.00008 0.00008 2.08974 A54 2.07224 0.00000 0.00000 -0.00006 -0.00006 2.07218 A55 1.93038 -0.00002 0.00003 -0.00018 -0.00015 1.93022 A56 1.94606 -0.00002 -0.00003 -0.00011 -0.00014 1.94591 A57 1.96427 0.00003 0.00001 0.00026 0.00028 1.96455 A58 1.85799 0.00001 0.00000 -0.00002 -0.00002 1.85796 A59 1.88253 -0.00001 0.00001 -0.00009 -0.00008 1.88245 A60 1.87805 0.00000 -0.00002 0.00014 0.00012 1.87817 D1 0.13117 -0.00104 -0.00007 0.00092 0.00085 0.13203 D2 -3.11662 0.00104 -0.00044 0.00014 -0.00030 -3.11692 D3 -3.08308 -0.00104 0.00017 0.00050 0.00067 -3.08241 D4 -0.04769 0.00105 -0.00021 -0.00028 -0.00049 -0.04818 D5 2.11715 0.00000 0.00016 -0.00177 -0.00161 2.11554 D6 -2.10217 -0.00001 0.00016 -0.00199 -0.00183 -2.10400 D7 0.01020 0.00000 0.00012 -0.00171 -0.00159 0.00862 D8 -0.95317 0.00000 -0.00007 -0.00137 -0.00143 -0.95461 D9 1.11069 -0.00001 -0.00007 -0.00159 -0.00165 1.10904 D10 -3.06012 0.00000 -0.00011 -0.00130 -0.00141 -3.06153 D11 -0.69814 0.00412 0.00000 0.00000 0.00000 -0.69813 D12 -2.71721 0.00212 0.00037 -0.00022 0.00016 -2.71705 D13 1.41639 0.00209 0.00026 -0.00049 -0.00023 1.41616 D14 2.54752 0.00207 0.00037 0.00079 0.00116 2.54868 D15 0.52844 0.00007 0.00074 0.00058 0.00131 0.52976 D16 -1.62114 0.00004 0.00063 0.00030 0.00093 -1.62021 D17 1.02886 0.00044 -0.00008 0.00105 0.00097 1.02983 D18 3.12802 0.00044 -0.00006 0.00112 0.00105 3.12907 D19 -1.05385 0.00045 -0.00009 0.00122 0.00113 -1.05272 D20 -1.03422 -0.00064 0.00012 0.00081 0.00093 -1.03329 D21 1.06494 -0.00065 0.00014 0.00088 0.00102 1.06595 D22 -3.11693 -0.00064 0.00012 0.00097 0.00109 -3.11584 D23 -3.08266 0.00021 -0.00009 0.00109 0.00101 -3.08165 D24 -0.98349 0.00021 -0.00007 0.00115 0.00109 -0.98241 D25 1.11783 0.00022 -0.00009 0.00125 0.00116 1.11899 D26 1.06317 0.00047 -0.00034 -0.00367 -0.00400 1.05917 D27 -1.03794 0.00047 -0.00033 -0.00349 -0.00383 -1.04176 D28 -3.12786 0.00047 -0.00030 -0.00336 -0.00365 -3.13152 D29 -3.09765 -0.00071 -0.00022 -0.00368 -0.00391 -3.10156 D30 1.08443 -0.00070 -0.00022 -0.00351 -0.00373 1.08070 D31 -1.00550 -0.00070 -0.00019 -0.00337 -0.00356 -1.00905 D32 -1.08474 0.00021 -0.00033 -0.00343 -0.00376 -1.08850 D33 3.09734 0.00021 -0.00032 -0.00326 -0.00358 3.09376 D34 1.00741 0.00021 -0.00029 -0.00312 -0.00341 1.00401 D35 3.14101 -0.00001 -0.00010 -0.00224 -0.00234 3.13868 D36 -1.06597 0.00000 -0.00009 -0.00206 -0.00215 -1.06812 D37 1.02944 0.00000 -0.00009 -0.00210 -0.00219 1.02725 D38 -1.00627 0.00000 -0.00025 -0.00245 -0.00271 -1.00898 D39 1.06993 0.00000 -0.00025 -0.00227 -0.00252 1.06741 D40 -3.11784 0.00001 -0.00025 -0.00232 -0.00257 -3.12041 D41 1.06785 -0.00001 -0.00018 -0.00259 -0.00276 1.06508 D42 -3.13914 0.00000 -0.00017 -0.00241 -0.00258 3.14147 D43 -1.04373 0.00000 -0.00017 -0.00245 -0.00262 -1.04635 D44 3.12482 0.00000 -0.00007 0.00063 0.00056 3.12537 D45 -1.06988 0.00000 -0.00005 0.00083 0.00078 -1.06910 D46 1.04076 0.00000 -0.00011 0.00092 0.00082 1.04158 D47 1.01801 0.00000 -0.00006 0.00070 0.00064 1.01865 D48 3.10649 0.00000 -0.00004 0.00090 0.00086 3.10735 D49 -1.06605 0.00000 -0.00010 0.00100 0.00090 -1.06515 D50 -1.07176 0.00000 -0.00010 0.00067 0.00057 -1.07119 D51 1.01672 0.00000 -0.00008 0.00088 0.00079 1.01752 D52 3.12737 0.00000 -0.00014 0.00097 0.00083 3.12820 D53 1.18004 0.00000 -0.00003 0.00234 0.00231 1.18235 D54 -1.95525 0.00000 0.00000 0.00212 0.00212 -1.95313 D55 -3.02022 0.00001 0.00005 0.00263 0.00267 -3.01755 D56 0.12767 0.00000 0.00008 0.00241 0.00248 0.13015 D57 -0.94580 0.00000 0.00014 0.00251 0.00265 -0.94315 D58 2.20209 0.00000 0.00017 0.00229 0.00246 2.20455 D59 -3.13514 0.00000 0.00003 -0.00015 -0.00013 -3.13526 D60 0.00835 -0.00001 0.00003 -0.00035 -0.00032 0.00803 D61 0.00047 0.00000 0.00000 0.00006 0.00006 0.00052 D62 -3.13923 0.00000 0.00000 -0.00014 -0.00013 -3.13937 D63 3.13634 0.00000 -0.00003 0.00015 0.00012 3.13646 D64 -0.00750 0.00000 -0.00003 0.00004 0.00002 -0.00749 D65 0.00086 0.00000 0.00000 -0.00007 -0.00006 0.00079 D66 3.14019 0.00000 0.00000 -0.00017 -0.00017 3.14003 D67 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D68 -3.14109 0.00000 0.00000 -0.00008 -0.00008 -3.14116 D69 3.13844 0.00001 0.00000 0.00020 0.00020 3.13863 D70 -0.00137 0.00000 0.00000 0.00012 0.00011 -0.00125 D71 0.00078 0.00000 0.00000 -0.00007 -0.00007 0.00071 D72 -3.14011 0.00000 0.00000 -0.00002 -0.00001 -3.14012 D73 3.14058 0.00000 0.00000 0.00002 0.00002 3.14060 D74 -0.00031 0.00000 0.00000 0.00007 0.00007 -0.00024 D75 0.00052 0.00000 0.00000 0.00006 0.00006 0.00058 D76 -3.14032 0.00000 0.00000 0.00009 0.00009 -3.14024 D77 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D78 0.00056 0.00000 0.00000 0.00003 0.00003 0.00060 D79 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D80 -3.14072 0.00000 0.00000 0.00011 0.00011 -3.14061 D81 3.13948 0.00000 0.00000 -0.00002 -0.00002 3.13946 D82 0.00012 0.00000 0.00000 0.00008 0.00008 0.00020 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012172 0.001800 NO RMS Displacement 0.004136 0.001200 NO Predicted change in Energy=-3.863502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089957 0.458585 -0.045049 2 6 0 0.805471 -0.275031 0.820726 3 6 0 1.862480 0.173429 1.803272 4 1 0 2.495968 0.943872 1.338831 5 6 0 2.813364 -1.004393 2.132269 6 1 0 3.299689 -1.380324 1.223339 7 1 0 3.598486 -0.704058 2.833801 8 1 0 2.270630 -1.845940 2.580758 9 14 0 1.102087 0.887444 3.422455 10 6 0 0.065554 -0.453107 4.268924 11 1 0 -0.381039 -0.080327 5.198347 12 1 0 -0.754572 -0.765668 3.611839 13 1 0 0.649077 -1.347230 4.516310 14 6 0 -0.005084 2.384920 3.083006 15 1 0 -0.432601 2.753727 4.023131 16 1 0 0.542429 3.215095 2.622844 17 1 0 -0.832904 2.119761 2.416822 18 6 0 2.521145 1.428371 4.559769 19 6 0 3.339643 2.520072 4.210508 20 6 0 4.394084 2.933568 5.025042 21 6 0 4.657368 2.260572 6.220162 22 6 0 3.861631 1.176078 6.590583 23 6 0 2.808988 0.768241 5.767902 24 1 0 2.201603 -0.079100 6.077571 25 1 0 4.059288 0.647629 7.520072 26 1 0 5.477263 2.580672 6.858176 27 1 0 5.009064 3.780258 4.729788 28 1 0 3.152872 3.062789 3.285115 29 6 0 0.265331 1.915053 -0.374793 30 1 0 0.464582 2.047243 -1.447211 31 1 0 -0.644233 2.489987 -0.154164 32 1 0 1.089294 2.374198 0.178435 33 1 0 -0.669910 -0.059384 -0.631269 34 1 0 0.537578 -1.330360 0.904153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341536 0.000000 3 C 2.576712 1.511218 0.000000 4 H 2.817715 2.147542 1.100271 0.000000 5 C 3.781266 2.506741 1.549092 2.127445 0.000000 6 H 3.910598 2.757697 2.194547 2.461949 1.097264 7 H 4.685008 3.469506 2.201293 2.483175 1.094881 8 H 4.118378 2.777078 2.202027 3.062060 1.097226 9 Si 3.637570 2.865017 1.926076 2.507504 2.858687 10 C 4.409324 3.531184 3.114632 4.055109 3.524156 11 H 5.292019 4.539745 4.077292 4.921587 4.523157 12 H 3.947766 3.234930 3.316893 4.319155 3.869920 13 H 4.937568 3.851157 3.338462 4.330881 3.238106 14 C 3.674851 3.584725 3.164840 3.372540 4.509434 15 H 4.700089 4.578384 4.105254 4.365497 5.313673 16 H 3.862736 3.936725 3.415548 3.259365 4.816834 17 H 3.109982 3.311620 3.380792 3.691365 4.810051 18 C 5.296745 4.452590 3.099515 3.257271 3.449129 19 C 5.737592 5.072007 3.671994 3.382710 4.125276 20 C 7.096258 6.391364 4.940364 4.598901 5.135596 21 C 7.959979 7.100726 5.628187 5.498431 5.547181 22 C 7.666286 6.688579 5.283963 5.431377 5.072463 23 C 6.424906 5.438478 4.119219 4.443591 4.044759 24 H 6.498818 5.442610 4.295161 4.856829 4.098271 25 H 8.545314 7.504656 6.142690 6.382748 5.771475 26 H 9.010041 8.150552 6.664348 6.483087 6.502557 27 H 7.617756 7.028253 5.610233 5.085207 5.870357 28 H 5.220471 4.767027 3.494192 2.951162 4.241025 29 C 1.503591 2.552937 3.213738 2.975810 4.615301 30 H 2.151798 3.263848 4.003866 3.620219 5.257561 31 H 2.162761 3.270685 3.934667 3.805308 5.421573 32 H 2.172140 2.740713 2.842762 2.317560 4.266704 33 H 1.090571 2.081236 3.520539 3.861425 4.545700 34 H 2.074048 1.091992 2.196625 3.032551 2.606478 6 7 8 9 10 6 H 0.000000 7 H 1.772061 0.000000 8 H 1.765884 1.769499 0.000000 9 Si 3.848159 3.018510 3.089552 0.000000 10 C 4.538166 3.821540 3.106807 1.894198 0.000000 11 H 5.571215 4.670840 4.123168 2.507995 1.096466 12 H 4.745499 4.422472 3.373717 2.493156 1.096385 13 H 4.227351 3.455941 2.573812 2.528933 1.095973 14 C 5.343870 4.752853 4.830249 1.893011 3.076652 15 H 6.233715 5.442468 5.526738 2.489798 3.254590 16 H 5.538860 4.974309 5.348133 2.523996 4.048789 17 H 5.545568 5.271153 5.038411 2.504815 3.295020 18 C 4.430199 2.947353 3.834104 1.897316 3.107165 19 C 4.913030 3.515301 4.781312 2.879785 4.422993 20 C 5.853231 4.320514 5.772978 4.194300 5.547743 21 C 6.329901 4.623603 5.983746 4.727861 5.679449 22 C 5.971455 4.209225 5.267122 4.211345 4.738623 23 C 5.050759 3.376377 4.157121 2.903246 3.356346 24 H 5.144175 3.586628 3.918442 3.031961 2.823791 25 H 6.658710 4.899034 5.814981 5.058954 5.266071 26 H 7.223760 5.524025 6.940727 5.814926 6.722696 27 H 6.469061 5.068885 6.616000 5.034080 6.524728 28 H 4.900380 3.819869 5.036873 2.992776 4.781311 29 C 4.756140 5.316460 5.186673 4.021845 5.216532 30 H 5.188245 5.976460 5.885849 5.046305 6.251814 31 H 5.694852 6.093482 5.897160 4.290686 5.359973 32 H 4.480413 4.777308 4.997627 3.568511 5.076790 33 H 4.576262 5.535479 4.706982 4.524283 4.970696 34 H 2.780940 3.672186 2.465825 3.402818 3.509140 11 12 13 14 15 11 H 0.000000 12 H 1.768114 0.000000 13 H 1.769564 1.768195 0.000000 14 C 3.270085 3.281402 4.051078 0.000000 15 H 3.068493 3.557944 4.269789 1.096643 0.000000 16 H 4.283202 4.301952 4.940789 1.095769 1.767583 17 H 3.575116 3.124084 4.315570 1.095170 1.772677 18 C 3.332660 4.054959 3.348207 3.078578 3.281640 19 C 4.645576 5.283663 4.721090 3.532241 3.784116 20 C 5.649372 6.495394 5.710440 4.839959 4.932855 21 C 5.648846 6.726854 5.655595 5.621002 5.565782 22 C 4.638656 5.826888 4.581506 5.358720 5.246067 23 C 3.349736 4.438518 3.272143 4.212044 4.182616 24 H 2.728200 3.910266 2.540872 4.461870 4.380031 25 H 5.063283 6.359634 4.963023 6.262975 6.069704 26 H 6.644972 7.782831 6.650123 6.659306 6.556975 27 H 6.646569 7.425278 6.733959 5.458987 5.582549 28 H 5.101780 5.480141 5.218535 3.236207 3.673663 29 C 5.954765 4.911181 5.891744 3.500039 4.531250 30 H 7.028874 5.915470 6.864406 4.566999 5.588265 31 H 5.943498 4.979382 6.181441 3.301336 4.190960 32 H 5.778070 5.004684 5.732363 3.103919 4.152337 33 H 5.836806 4.302321 5.467709 4.495826 5.443652 34 H 4.565802 3.052882 3.613917 4.341105 5.229631 16 17 18 19 20 16 H 0.000000 17 H 1.770238 0.000000 18 C 3.295357 4.039788 0.000000 19 C 3.290615 4.559355 1.408451 0.000000 20 C 4.548084 5.898009 2.447448 1.395095 0.000000 21 C 5.548381 6.680443 2.830709 2.417115 1.396621 22 C 5.560364 6.352125 2.446378 2.782723 2.413130 23 C 4.584297 5.130275 1.406489 2.403327 2.784423 24 H 5.053684 5.238732 2.162938 3.396580 3.871816 25 H 6.553093 7.221072 3.426199 3.870031 3.400408 26 H 6.533998 7.730219 3.917794 3.403416 2.158285 27 H 4.970861 6.498897 3.427831 2.155153 1.087318 28 H 2.697446 4.186842 2.166828 1.088935 2.141180 29 C 3.279134 3.006849 5.447519 5.553597 6.873296 30 H 4.235007 4.076700 6.379362 6.363909 7.623426 31 H 3.105756 2.604349 5.776487 5.909530 7.239170 32 H 2.642216 2.961413 4.705409 4.619845 5.892719 33 H 4.772968 3.750480 6.272409 6.795066 8.160616 34 H 4.859535 4.008706 4.990858 5.797360 7.073574 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418285 1.396851 0.000000 24 H 3.394876 2.143443 1.087566 0.000000 25 H 2.156166 1.087325 2.155898 2.461694 0.000000 26 H 1.087086 2.157489 3.404893 4.291117 2.487049 27 H 2.157394 3.400134 3.871726 4.959133 4.301293 28 H 3.394342 3.871452 3.398152 4.309779 4.958775 29 C 7.931129 7.873749 6.746708 7.025582 8.850388 30 H 8.741485 8.769550 7.693500 8.010052 9.761813 31 H 8.294072 8.217103 7.068239 7.316660 9.187562 32 H 7.017587 7.087806 6.064535 6.485038 8.105649 33 H 8.983551 8.614893 7.330558 7.297569 9.450373 34 H 7.624133 7.047485 5.763634 5.576637 7.751468 26 27 28 29 30 26 H 0.000000 27 H 2.487620 0.000000 28 H 4.289756 2.459124 0.000000 29 C 8.939974 7.213789 4.801054 0.000000 30 H 9.715502 7.861996 5.536528 1.098752 0.000000 31 H 9.308805 7.581395 5.155070 1.098422 1.759961 32 H 7.994739 6.168989 3.792621 1.093522 1.771973 33 H 10.042382 8.702559 6.300769 2.199740 2.527986 34 H 8.668740 7.794106 5.639903 3.498933 4.116120 31 32 33 34 31 H 0.000000 32 H 1.768939 0.000000 33 H 2.593758 3.110103 0.000000 34 H 4.136637 3.815077 2.330436 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0761985 0.3422850 0.3278512 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.8932874485 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000396 0.000338 0.000226 Rot= 1.000000 -0.000012 0.000024 0.000050 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) = -796.939507971 A.U. after 8 cycles NFock= 8 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 0.003765408 -0.000722281 -0.003716787 2 6 -0.006666797 0.002060500 0.006239231 3 6 0.006202162 -0.005158137 -0.004331637 4 1 -0.003306137 0.003808564 0.001812186 5 6 0.000007545 0.000003409 -0.000007992 6 1 0.000001539 0.000004608 -0.000003726 7 1 0.000002465 -0.000002424 -0.000000336 8 1 0.000002794 0.000000013 -0.000003331 9 14 0.000010572 0.000010071 -0.000005517 10 6 -0.000013786 -0.000007434 -0.000000332 11 1 0.000004084 -0.000003539 0.000002200 12 1 0.000007640 0.000000025 -0.000003267 13 1 0.000004013 0.000000260 -0.000000411 14 6 -0.000004288 -0.000002254 0.000006494 15 1 -0.000001819 -0.000003435 0.000001777 16 1 -0.000004544 -0.000000634 0.000004896 17 1 0.000001674 -0.000000616 0.000000175 18 6 -0.000006951 -0.000001210 0.000006167 19 6 0.000001231 -0.000000623 -0.000000700 20 6 0.000000494 0.000000769 0.000004365 21 6 -0.000000357 -0.000000893 -0.000002460 22 6 0.000001234 0.000000751 -0.000000545 23 6 0.000000111 0.000000219 0.000000378 24 1 -0.000000636 -0.000000506 -0.000001844 25 1 -0.000000201 -0.000001760 -0.000000600 26 1 -0.000001731 -0.000000640 0.000002792 27 1 -0.000004566 0.000002151 0.000000517 28 1 -0.000001585 0.000003647 0.000000509 29 6 -0.000005736 0.000004928 -0.000003475 30 1 0.000000059 0.000001679 0.000002564 31 1 -0.000001066 0.000000519 -0.000000231 32 1 0.000003468 0.000002208 -0.000000401 33 1 0.000001805 0.000000821 -0.000002240 34 1 0.000001903 0.000001244 0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006666797 RMS 0.001497356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135456 RMS 0.000496896 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= -3.52D-07 DEPred=-3.86D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 1.60D-02 DXMaxT set to 4.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00112 0.00142 0.00220 0.00292 Eigenvalues --- 0.00362 0.01217 0.01332 0.01852 0.02016 Eigenvalues --- 0.02052 0.02143 0.02184 0.02303 0.02410 Eigenvalues --- 0.02418 0.02508 0.02581 0.02864 0.03041 Eigenvalues --- 0.03289 0.03643 0.03940 0.04391 0.04700 Eigenvalues --- 0.04807 0.05175 0.05351 0.05464 0.05630 Eigenvalues --- 0.06800 0.06863 0.08235 0.08803 0.11371 Eigenvalues --- 0.12201 0.12778 0.12912 0.13148 0.13290 Eigenvalues --- 0.13759 0.13785 0.14277 0.14397 0.14508 Eigenvalues --- 0.14951 0.15037 0.15510 0.15876 0.15979 Eigenvalues --- 0.16029 0.16095 0.16313 0.16789 0.16955 Eigenvalues --- 0.17070 0.18700 0.19633 0.19745 0.20025 Eigenvalues --- 0.20112 0.21757 0.21972 0.23328 0.27505 Eigenvalues --- 0.29585 0.32541 0.33286 0.33476 0.33819 Eigenvalues --- 0.33883 0.33926 0.34061 0.34109 0.34117 Eigenvalues --- 0.34278 0.34313 0.34433 0.34571 0.34679 Eigenvalues --- 0.34738 0.35002 0.35096 0.35132 0.35153 Eigenvalues --- 0.35162 0.35200 0.35313 0.37711 0.41548 Eigenvalues --- 0.41746 0.45541 0.45804 0.46741 0.60612 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.37821591D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93502 0.06498 Iteration 1 RMS(Cart)= 0.00127090 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000024 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 2.53514 0.00000 0.00000 -0.00001 -0.00001 2.53513 R2 2.84138 0.00000 0.00001 -0.00001 0.00000 2.84138 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85579 -0.00001 -0.00001 -0.00002 -0.00003 2.85576 R5 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R6 2.07921 0.00000 0.00000 0.00000 -0.00001 2.07920 R7 2.92736 0.00000 -0.00001 0.00003 0.00002 2.92738 R8 3.63976 0.00001 0.00001 0.00001 0.00002 3.63977 R9 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R10 2.06902 0.00000 0.00000 0.00002 0.00002 2.06904 R11 2.07346 0.00000 0.00000 -0.00001 -0.00001 2.07345 R12 3.57952 0.00000 0.00000 0.00003 0.00003 3.57955 R13 3.57727 0.00000 -0.00001 0.00000 0.00000 3.57727 R14 3.58541 0.00000 0.00000 -0.00002 -0.00002 3.58539 R15 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R16 2.07187 0.00000 0.00000 -0.00001 -0.00001 2.07186 R17 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R18 2.07235 0.00000 0.00000 0.00000 0.00000 2.07236 R19 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R20 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R21 2.66159 0.00000 0.00000 0.00001 0.00001 2.66159 R22 2.65788 0.00000 0.00000 -0.00001 -0.00002 2.65786 R23 2.63635 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05779 0.00000 0.00000 0.00001 0.00001 2.05779 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 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 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07634 0.00000 0.00000 -0.00001 -0.00001 2.07633 R33 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 R34 2.06646 0.00000 0.00000 0.00000 0.00001 2.06646 A1 2.22564 0.00001 -0.00003 0.00006 0.00003 2.22566 A2 2.04744 0.00000 0.00001 -0.00002 0.00000 2.04743 A3 2.00805 0.00000 0.00002 -0.00004 -0.00002 2.00803 A4 2.25282 0.00006 -0.00001 -0.00002 -0.00003 2.25279 A5 2.03415 0.00017 0.00002 -0.00003 0.00000 2.03414 A6 1.99183 -0.00005 -0.00001 0.00003 0.00002 1.99186 A7 1.91352 0.00003 -0.00002 -0.00004 -0.00006 1.91347 A8 1.91962 0.00051 0.00003 -0.00009 -0.00005 1.91957 A9 1.96108 -0.00045 0.00000 0.00016 0.00017 1.96125 A10 1.84277 0.00142 0.00000 -0.00015 -0.00015 1.84262 A11 1.89925 -0.00136 0.00002 -0.00007 -0.00005 1.89920 A12 1.92373 -0.00004 -0.00004 0.00016 0.00013 1.92386 A13 1.93545 -0.00001 0.00001 -0.00007 -0.00006 1.93539 A14 1.94732 0.00001 -0.00001 0.00006 0.00005 1.94737 A15 1.94587 0.00000 0.00000 0.00000 0.00000 1.94587 A16 1.88275 0.00000 -0.00001 -0.00001 -0.00002 1.88273 A17 1.87031 0.00000 0.00000 0.00001 0.00001 1.87032 A18 1.87883 0.00000 0.00000 0.00002 0.00002 1.87885 A19 1.90641 0.00000 -0.00001 -0.00002 -0.00003 1.90638 A20 1.95348 0.00001 0.00002 0.00005 0.00008 1.95355 A21 1.89056 0.00000 -0.00001 -0.00003 -0.00005 1.89051 A22 1.89644 0.00000 0.00000 -0.00007 -0.00007 1.89637 A23 1.92109 0.00000 -0.00001 0.00002 0.00002 1.92111 A24 1.89589 0.00000 0.00001 0.00005 0.00005 1.89595 A25 1.94021 0.00000 -0.00001 0.00005 0.00005 1.94026 A26 1.92119 -0.00001 0.00001 -0.00003 -0.00002 1.92117 A27 1.96805 0.00000 0.00001 -0.00005 -0.00004 1.96801 A28 1.87577 0.00000 -0.00001 0.00003 0.00001 1.87578 A29 1.87852 0.00000 0.00000 -0.00002 -0.00002 1.87850 A30 1.87651 0.00000 -0.00001 0.00003 0.00002 1.87653 A31 1.91805 0.00000 0.00000 -0.00005 -0.00006 1.91799 A32 1.96317 0.00000 -0.00002 0.00006 0.00004 1.96321 A33 1.93868 0.00000 0.00001 0.00000 0.00001 1.93869 A34 1.87550 0.00000 0.00000 -0.00001 -0.00002 1.87548 A35 1.88412 0.00000 0.00001 -0.00001 0.00000 1.88412 A36 1.88144 0.00000 0.00000 0.00002 0.00002 1.88146 A37 2.10248 0.00000 0.00001 -0.00001 0.00000 2.10249 A38 2.13430 0.00000 -0.00001 0.00000 -0.00001 2.13429 A39 2.04639 0.00000 0.00000 0.00001 0.00001 2.04640 A40 2.12256 0.00000 0.00000 0.00000 -0.00001 2.12255 A41 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A42 2.06927 0.00000 0.00000 0.00000 0.00001 2.06928 A43 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A44 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 A45 2.09552 0.00000 0.00000 0.00002 0.00001 2.09553 A46 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A47 2.09730 0.00000 0.00000 0.00001 0.00000 2.09731 A48 2.09812 0.00000 0.00000 -0.00001 -0.00001 2.09811 A49 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12126 0.00000 0.00000 -0.00001 0.00000 2.12126 A53 2.08974 0.00000 -0.00001 -0.00002 -0.00002 2.08971 A54 2.07218 0.00000 0.00000 0.00002 0.00003 2.07221 A55 1.93022 0.00000 0.00001 -0.00002 -0.00001 1.93021 A56 1.94591 0.00000 0.00001 -0.00002 -0.00001 1.94590 A57 1.96455 0.00000 -0.00002 0.00004 0.00002 1.96456 A58 1.85796 0.00000 0.00000 0.00001 0.00001 1.85798 A59 1.88245 0.00000 0.00001 -0.00003 -0.00003 1.88242 A60 1.87817 0.00000 -0.00001 0.00003 0.00002 1.87819 D1 0.13203 -0.00105 -0.00006 0.00003 -0.00003 0.13200 D2 -3.11692 0.00105 0.00002 -0.00012 -0.00010 -3.11703 D3 -3.08241 -0.00105 -0.00004 0.00005 0.00000 -3.08241 D4 -0.04818 0.00105 0.00003 -0.00011 -0.00007 -0.04825 D5 2.11554 0.00000 0.00010 -0.00026 -0.00016 2.11538 D6 -2.10400 0.00000 0.00012 -0.00028 -0.00016 -2.10415 D7 0.00862 0.00000 0.00010 -0.00023 -0.00013 0.00849 D8 -0.95461 0.00000 0.00009 -0.00028 -0.00019 -0.95479 D9 1.10904 0.00000 0.00011 -0.00029 -0.00019 1.10886 D10 -3.06153 0.00000 0.00009 -0.00025 -0.00016 -3.06169 D11 -0.69813 0.00414 0.00000 0.00000 0.00000 -0.69813 D12 -2.71705 0.00212 -0.00001 0.00026 0.00025 -2.71680 D13 1.41616 0.00212 0.00001 0.00000 0.00001 1.41617 D14 2.54868 0.00206 -0.00008 0.00016 0.00008 2.54876 D15 0.52976 0.00005 -0.00009 0.00041 0.00033 0.53009 D16 -1.62021 0.00005 -0.00006 0.00015 0.00009 -1.62012 D17 1.02983 0.00045 -0.00006 0.00051 0.00045 1.03028 D18 3.12907 0.00045 -0.00007 0.00049 0.00042 3.12949 D19 -1.05272 0.00045 -0.00007 0.00055 0.00048 -1.05224 D20 -1.03329 -0.00064 -0.00006 0.00069 0.00063 -1.03266 D21 1.06595 -0.00064 -0.00007 0.00067 0.00060 1.06655 D22 -3.11584 -0.00064 -0.00007 0.00073 0.00066 -3.11518 D23 -3.08165 0.00020 -0.00007 0.00078 0.00071 -3.08094 D24 -0.98241 0.00020 -0.00007 0.00075 0.00068 -0.98172 D25 1.11899 0.00020 -0.00008 0.00081 0.00074 1.11973 D26 1.05917 0.00050 0.00026 0.00087 0.00113 1.06030 D27 -1.04176 0.00051 0.00025 0.00094 0.00119 -1.04058 D28 -3.13152 0.00051 0.00024 0.00087 0.00111 -3.13041 D29 -3.10156 -0.00070 0.00025 0.00088 0.00113 -3.10042 D30 1.08070 -0.00070 0.00024 0.00095 0.00119 1.08189 D31 -1.00905 -0.00070 0.00023 0.00088 0.00111 -1.00795 D32 -1.08850 0.00020 0.00024 0.00075 0.00099 -1.08751 D33 3.09376 0.00020 0.00023 0.00081 0.00105 3.09480 D34 1.00401 0.00020 0.00022 0.00074 0.00096 1.00497 D35 3.13868 0.00000 0.00015 0.00037 0.00052 3.13920 D36 -1.06812 0.00000 0.00014 0.00042 0.00056 -1.06756 D37 1.02725 0.00000 0.00014 0.00040 0.00054 1.02779 D38 -1.00898 0.00000 0.00018 0.00038 0.00056 -1.00842 D39 1.06741 0.00001 0.00016 0.00043 0.00059 1.06800 D40 -3.12041 0.00000 0.00017 0.00041 0.00058 -3.11983 D41 1.06508 0.00000 0.00018 0.00041 0.00059 1.06567 D42 3.14147 0.00000 0.00017 0.00046 0.00062 -3.14109 D43 -1.04635 0.00000 0.00017 0.00044 0.00061 -1.04574 D44 3.12537 0.00000 -0.00004 -0.00105 -0.00109 3.12428 D45 -1.06910 0.00000 -0.00005 -0.00107 -0.00112 -1.07023 D46 1.04158 0.00000 -0.00005 -0.00101 -0.00106 1.04052 D47 1.01865 0.00000 -0.00004 -0.00102 -0.00106 1.01759 D48 3.10735 0.00000 -0.00006 -0.00103 -0.00109 3.10626 D49 -1.06515 0.00000 -0.00006 -0.00097 -0.00103 -1.06618 D50 -1.07119 0.00000 -0.00004 -0.00103 -0.00107 -1.07226 D51 1.01752 0.00000 -0.00005 -0.00105 -0.00110 1.01642 D52 3.12820 0.00000 -0.00005 -0.00098 -0.00104 3.12716 D53 1.18235 0.00000 -0.00015 -0.00069 -0.00084 1.18151 D54 -1.95313 0.00000 -0.00014 -0.00063 -0.00077 -1.95390 D55 -3.01755 0.00000 -0.00017 -0.00072 -0.00089 -3.01844 D56 0.13015 0.00000 -0.00016 -0.00066 -0.00082 0.12933 D57 -0.94315 -0.00001 -0.00017 -0.00076 -0.00094 -0.94409 D58 2.20455 -0.00001 -0.00016 -0.00070 -0.00086 2.20369 D59 -3.13526 0.00000 0.00001 0.00006 0.00007 -3.13519 D60 0.00803 0.00000 0.00002 0.00004 0.00006 0.00810 D61 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D62 -3.13937 0.00000 0.00001 -0.00001 -0.00001 -3.13937 D63 3.13646 0.00000 -0.00001 -0.00010 -0.00011 3.13635 D64 -0.00749 0.00000 0.00000 -0.00008 -0.00008 -0.00756 D65 0.00079 0.00000 0.00000 -0.00004 -0.00004 0.00075 D66 3.14003 0.00000 0.00001 -0.00002 -0.00001 3.14002 D67 -0.00128 0.00000 0.00000 0.00005 0.00005 -0.00123 D68 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14114 D69 3.13863 0.00000 -0.00001 0.00007 0.00006 3.13869 D70 -0.00125 0.00000 -0.00001 0.00003 0.00003 -0.00123 D71 0.00071 0.00000 0.00000 -0.00007 -0.00006 0.00065 D72 -3.14012 0.00000 0.00000 -0.00003 -0.00003 -3.14015 D73 3.14060 0.00000 0.00000 -0.00003 -0.00003 3.14056 D74 -0.00024 0.00000 0.00000 0.00001 0.00000 -0.00024 D75 0.00058 0.00000 0.00000 0.00003 0.00002 0.00060 D76 -3.14024 0.00000 -0.00001 0.00003 0.00002 -3.14021 D77 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D78 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 D79 -0.00135 0.00000 0.00000 0.00003 0.00003 -0.00132 D80 -3.14061 0.00000 -0.00001 0.00001 0.00000 -3.14061 D81 3.13946 0.00000 0.00000 0.00003 0.00003 3.13949 D82 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003880 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-5.235046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090527 0.459735 -0.045338 2 6 0 0.805322 -0.274566 0.820445 3 6 0 1.862184 0.173018 1.803523 4 1 0 2.496205 0.943286 1.339525 5 6 0 2.812522 -1.005361 2.132157 6 1 0 3.299273 -1.380648 1.223189 7 1 0 3.597337 -0.705871 2.834405 8 1 0 2.269259 -1.847121 2.579593 9 14 0 1.101845 0.886923 3.422790 10 6 0 0.065987 -0.453970 4.269582 11 1 0 -0.381027 -0.081169 5.198794 12 1 0 -0.753795 -0.767293 3.612437 13 1 0 0.650064 -1.347609 4.517403 14 6 0 -0.006062 2.383897 3.083534 15 1 0 -0.434338 2.751856 4.023647 16 1 0 0.541172 3.214712 2.624198 17 1 0 -0.833341 2.118602 2.416733 18 6 0 2.520981 1.428436 4.559711 19 6 0 3.339671 2.519746 4.209664 20 6 0 4.394223 2.933597 5.023871 21 6 0 4.657465 2.261326 6.219408 22 6 0 3.861532 1.177244 6.590610 23 6 0 2.808746 0.769075 5.768273 24 1 0 2.201193 -0.077932 6.078527 25 1 0 4.059141 0.649374 7.520437 26 1 0 5.477463 2.581682 6.857163 27 1 0 5.009334 3.779982 4.728016 28 1 0 3.152961 3.061863 3.283903 29 6 0 0.266749 1.916230 -0.374508 30 1 0 0.466635 2.048669 -1.446773 31 1 0 -0.642673 2.491499 -0.154171 32 1 0 1.090645 2.374824 0.179285 33 1 0 -0.669398 -0.057626 -0.632022 34 1 0 0.536783 -1.329764 0.903452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341533 0.000000 3 C 2.576677 1.511202 0.000000 4 H 2.817615 2.147484 1.100268 0.000000 5 C 3.781170 2.506691 1.549102 2.127333 0.000000 6 H 3.910526 2.757790 2.194513 2.461527 1.097264 7 H 4.685005 3.469497 2.201345 2.483320 1.094889 8 H 4.118097 2.776805 2.202035 3.061967 1.097221 9 Si 3.637742 2.865168 1.926085 2.507471 2.858827 10 C 4.410668 3.532046 3.114624 4.055061 3.523645 11 H 5.293002 4.540350 4.077312 4.921578 4.522958 12 H 3.949405 3.235561 3.316581 4.319110 3.868659 13 H 4.939452 3.852665 3.338666 4.330744 3.237709 14 C 3.674449 3.584319 3.164926 3.373169 4.509612 15 H 4.699568 4.577826 4.105285 4.366179 5.313804 16 H 3.862564 3.936796 3.416209 3.260662 4.817691 17 H 3.109207 3.310681 3.380411 3.691561 4.809620 18 C 5.296411 4.452619 3.099462 3.256622 3.449838 19 C 5.736343 5.071283 3.671460 3.381474 4.125567 20 C 7.094975 6.390721 4.939905 4.597632 5.136067 21 C 7.959252 7.100602 5.628025 5.497412 5.548034 22 C 7.666231 6.689019 5.284133 5.430723 5.073656 23 C 6.425145 5.439109 4.119528 4.443180 4.045983 24 H 6.499671 5.443762 4.295761 4.856754 4.099717 25 H 8.545573 7.505392 6.143016 6.382228 5.772848 26 H 9.009232 8.150400 6.664171 6.482019 6.503420 27 H 7.616011 7.027246 5.609581 5.083752 5.870603 28 H 5.218565 4.765689 3.493287 2.949628 4.240840 29 C 1.503591 2.552951 3.213724 2.975736 4.615195 30 H 2.151787 3.263802 4.003754 3.620011 5.257283 31 H 2.162751 3.270731 3.934747 3.805345 5.421595 32 H 2.172155 2.740759 2.842775 2.317554 4.266640 33 H 1.090572 2.081231 3.520510 3.861330 4.545619 34 H 2.074042 1.091992 2.196627 3.032532 2.606519 6 7 8 9 10 6 H 0.000000 7 H 1.772056 0.000000 8 H 1.765887 1.769512 0.000000 9 Si 3.848222 3.018390 3.090119 0.000000 10 C 4.537993 3.820160 3.106661 1.894215 0.000000 11 H 5.571237 4.669901 4.123447 2.508047 1.096466 12 H 4.744689 4.420573 3.372188 2.493150 1.096382 13 H 4.227439 3.454089 2.574182 2.528917 1.095971 14 C 5.343961 4.753233 4.830379 1.893009 3.076587 15 H 6.233779 5.442847 5.526782 2.489751 3.253940 16 H 5.539610 4.975471 5.348872 2.524025 4.048742 17 H 5.545069 5.270959 5.037818 2.504821 3.295446 18 C 4.430471 2.947964 3.835819 1.897307 3.107189 19 C 4.912610 3.516012 4.782515 2.879783 4.423074 20 C 5.852931 4.321402 5.774533 4.194293 5.547809 21 C 6.330155 4.624541 5.985910 4.727842 5.679465 22 C 5.972282 4.210107 5.269760 4.211323 4.738585 23 C 5.051704 3.377118 4.159713 2.903221 3.356284 24 H 5.145595 3.587179 3.921377 3.031905 2.823614 25 H 6.659859 4.899883 5.817913 5.058927 5.265996 26 H 7.224004 5.524985 6.942944 5.814908 6.722710 27 H 6.468402 5.069751 6.617252 5.034072 6.524814 28 H 4.899372 3.820385 5.037371 2.992780 4.781428 29 C 4.755864 5.316517 5.186480 4.021981 5.217827 30 H 5.187749 5.976393 5.885428 5.046364 6.253034 31 H 5.694697 6.093640 5.897155 4.290997 5.361677 32 H 4.480104 4.777431 4.997542 3.568515 5.077650 33 H 4.576302 5.535465 4.706641 4.524487 4.972283 34 H 2.781397 3.672168 2.465478 3.402949 3.509914 11 12 13 14 15 11 H 0.000000 12 H 1.768121 0.000000 13 H 1.769552 1.768205 0.000000 14 C 3.269783 3.281592 4.051003 0.000000 15 H 3.067547 3.557465 4.269114 1.096643 0.000000 16 H 4.282736 4.302316 4.940735 1.095768 1.767572 17 H 3.575395 3.124809 4.316008 1.095169 1.772678 18 C 3.333015 4.054962 3.347917 3.078628 3.282181 19 C 4.646152 5.283727 4.720713 3.532783 3.785712 20 C 5.649994 6.495447 5.709988 4.840412 4.934418 21 C 5.649366 6.726854 5.655130 5.621140 5.566727 22 C 4.638972 5.826833 4.581113 5.358533 5.246256 23 C 3.349906 4.438441 3.271840 4.211724 4.182432 24 H 2.727966 3.910086 2.540707 4.461229 4.379070 25 H 5.063478 6.359541 4.962657 6.262632 6.069541 26 H 6.645515 7.782831 6.649631 6.659462 6.557984 27 H 6.647264 7.425355 6.733483 5.459631 5.584509 28 H 5.102404 5.480248 5.218186 3.237161 3.675872 29 C 5.955746 4.913099 5.893248 3.500170 4.531397 30 H 7.029816 5.917323 6.865839 4.567220 5.588535 31 H 5.944857 4.981909 6.183327 3.301452 4.191104 32 H 5.778685 5.006136 5.733227 3.104434 4.152932 33 H 5.837991 4.304206 5.470066 4.495154 5.442766 34 H 4.566326 3.052960 3.615770 4.340359 5.228605 16 17 18 19 20 16 H 0.000000 17 H 1.770249 0.000000 18 C 3.294941 4.039822 0.000000 19 C 3.290635 4.559556 1.408455 0.000000 20 C 4.547907 5.898204 2.447445 1.395093 0.000000 21 C 5.547824 6.680543 2.830700 2.417112 1.396622 22 C 5.559541 6.352105 2.446369 2.782724 2.413132 23 C 4.583475 5.130190 1.406481 2.403330 2.784426 24 H 5.052679 5.238501 2.162917 3.396573 3.871819 25 H 6.552116 7.220998 3.426189 3.870032 3.400411 26 H 6.533428 7.730337 3.917786 3.403416 2.158289 27 H 4.970921 6.499159 3.427827 2.155147 1.087317 28 H 2.698150 4.187162 2.166834 1.088938 2.141185 29 C 3.279268 3.007021 5.446653 5.551731 6.871213 30 H 4.235330 4.076948 6.378313 6.361724 7.620910 31 H 3.105457 2.604795 5.775769 5.907870 7.237258 32 H 2.642903 2.962017 4.704216 4.617692 5.890320 33 H 4.772489 3.749367 6.272241 6.793925 8.159461 34 H 4.859346 4.007304 4.991287 5.797064 7.073468 21 22 23 24 25 21 C 0.000000 22 C 1.395182 0.000000 23 C 2.418284 1.396853 0.000000 24 H 3.394885 2.143460 1.087565 0.000000 25 H 2.156167 1.087324 2.155897 2.461717 0.000000 26 H 1.087086 2.157483 3.404890 4.291126 2.487043 27 H 2.157401 3.400140 3.871729 4.959136 4.301300 28 H 3.394346 3.871456 3.398155 4.309768 4.958779 29 C 7.929515 7.872828 6.746219 7.025696 8.849707 30 H 8.739486 8.768365 7.692837 8.010072 9.760890 31 H 8.292585 8.216277 7.067842 7.316835 9.186952 32 H 7.015567 7.086403 6.063588 6.484627 8.104422 33 H 8.983046 8.615141 7.331078 7.298779 9.451007 34 H 7.624653 7.048603 5.764844 5.578418 7.752966 26 27 28 29 30 26 H 0.000000 27 H 2.487636 0.000000 28 H 4.289764 2.459122 0.000000 29 C 8.938200 7.211202 4.798610 0.000000 30 H 9.713282 7.858853 5.533733 1.098748 0.000000 31 H 9.307148 7.578993 5.152912 1.098422 1.759967 32 H 7.992560 6.166162 3.789963 1.093526 1.771956 33 H 10.041800 8.700876 6.298897 2.199726 2.528017 34 H 8.669279 7.793620 5.638911 3.498939 4.116101 31 32 33 34 31 H 0.000000 32 H 1.768954 0.000000 33 H 2.593664 3.110110 0.000000 34 H 4.136633 3.815121 2.330427 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0757922 0.3423371 0.3278702 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.8883575604 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000146 -0.000116 0.000061 Rot= 1.000000 0.000009 -0.000010 -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) = -796.939508017 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 0.003759856 -0.000723653 -0.003719985 2 6 -0.006679600 0.002063902 0.006244014 3 6 0.006221125 -0.005157362 -0.004340887 4 1 -0.003308530 0.003820586 0.001813666 5 6 0.000004084 0.000004307 0.000001385 6 1 0.000001011 0.000002207 -0.000001457 7 1 0.000000693 -0.000000085 -0.000001871 8 1 0.000002650 0.000000643 0.000000279 9 14 0.000001070 -0.000000302 -0.000003508 10 6 -0.000003636 -0.000004873 0.000000519 11 1 0.000002429 -0.000001725 0.000000276 12 1 0.000002743 -0.000002531 -0.000002602 13 1 0.000002819 -0.000002266 -0.000002821 14 6 -0.000001026 -0.000000697 0.000003532 15 1 -0.000000320 -0.000001923 0.000002011 16 1 -0.000002114 -0.000001661 0.000001678 17 1 0.000000238 -0.000001429 0.000001359 18 6 -0.000002178 -0.000001317 -0.000000749 19 6 -0.000001770 -0.000000826 0.000000222 20 6 0.000000931 -0.000000173 0.000001544 21 6 -0.000002270 0.000000661 0.000001261 22 6 -0.000000534 0.000000542 0.000000014 23 6 0.000001207 -0.000002264 0.000001260 24 1 0.000000958 -0.000000954 -0.000000600 25 1 0.000000446 -0.000001718 -0.000000188 26 1 -0.000001434 -0.000000380 0.000001881 27 1 -0.000003416 0.000001563 0.000001155 28 1 -0.000001640 0.000002593 0.000001837 29 6 -0.000000394 0.000003825 -0.000001930 30 1 -0.000001279 0.000003146 -0.000000477 31 1 0.000000005 0.000000722 0.000000207 32 1 0.000000253 0.000001291 0.000002129 33 1 0.000002090 0.000000480 -0.000001753 34 1 0.000005530 -0.000000327 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679600 RMS 0.001499477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004138474 RMS 0.000497251 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= -4.60D-08 DEPred=-5.24D-08 R= 8.80D-01 Trust test= 8.80D-01 RLast= 5.69D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00048 0.00118 0.00161 0.00234 0.00298 Eigenvalues --- 0.00359 0.01217 0.01367 0.01856 0.02014 Eigenvalues --- 0.02052 0.02143 0.02185 0.02303 0.02408 Eigenvalues --- 0.02428 0.02509 0.02581 0.02881 0.03031 Eigenvalues --- 0.03205 0.03640 0.03939 0.04348 0.04670 Eigenvalues --- 0.04792 0.05166 0.05354 0.05432 0.05623 Eigenvalues --- 0.06812 0.06861 0.08205 0.08740 0.11366 Eigenvalues --- 0.12225 0.12818 0.12923 0.13203 0.13289 Eigenvalues --- 0.13641 0.13784 0.14270 0.14472 0.14519 Eigenvalues --- 0.14956 0.15030 0.15586 0.15870 0.15976 Eigenvalues --- 0.16018 0.16122 0.16323 0.16780 0.16851 Eigenvalues --- 0.17061 0.18739 0.19625 0.19851 0.20106 Eigenvalues --- 0.20342 0.21763 0.21971 0.23318 0.27238 Eigenvalues --- 0.29206 0.32532 0.33171 0.33468 0.33814 Eigenvalues --- 0.33884 0.33925 0.34063 0.34097 0.34133 Eigenvalues --- 0.34270 0.34314 0.34432 0.34572 0.34678 Eigenvalues --- 0.34712 0.35008 0.35098 0.35132 0.35153 Eigenvalues --- 0.35162 0.35212 0.35307 0.37316 0.41546 Eigenvalues --- 0.41747 0.45552 0.45804 0.46741 0.60658 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.37616734D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79942 0.18969 0.01088 Iteration 1 RMS(Cart)= 0.00034615 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53513 0.00000 0.00000 0.00000 0.00000 2.53513 R2 2.84138 0.00000 0.00000 0.00001 0.00002 2.84139 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85576 0.00000 0.00001 0.00000 0.00000 2.85576 R5 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R6 2.07920 0.00000 0.00000 0.00000 0.00000 2.07921 R7 2.92738 0.00000 0.00000 0.00001 0.00000 2.92738 R8 3.63977 0.00000 0.00000 -0.00001 -0.00001 3.63976 R9 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R10 2.06904 0.00000 0.00000 0.00000 -0.00001 2.06903 R11 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R12 3.57955 0.00000 -0.00001 0.00001 0.00001 3.57955 R13 3.57727 0.00000 0.00000 -0.00001 -0.00001 3.57726 R14 3.58539 0.00000 0.00000 -0.00001 0.00000 3.58539 R15 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R16 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R17 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R18 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 R19 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R20 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66160 R22 2.65786 0.00000 0.00000 0.00000 0.00000 2.65786 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63635 R24 2.05779 0.00000 0.00000 0.00000 0.00000 2.05780 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 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 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 R33 2.07572 0.00000 0.00000 0.00000 0.00000 2.07571 R34 2.06646 0.00000 0.00000 0.00001 0.00001 2.06647 A1 2.22566 0.00000 -0.00001 -0.00001 -0.00002 2.22564 A2 2.04743 0.00000 0.00000 0.00000 0.00001 2.04744 A3 2.00803 0.00000 0.00001 0.00001 0.00001 2.00804 A4 2.25279 0.00006 0.00000 0.00000 0.00001 2.25280 A5 2.03414 0.00017 0.00000 0.00002 0.00002 2.03416 A6 1.99186 -0.00005 -0.00001 -0.00002 -0.00002 1.99184 A7 1.91347 0.00002 0.00001 -0.00005 -0.00004 1.91342 A8 1.91957 0.00052 0.00002 0.00000 0.00002 1.91959 A9 1.96125 -0.00045 -0.00003 0.00004 0.00001 1.96125 A10 1.84262 0.00143 0.00003 -0.00002 0.00001 1.84263 A11 1.89920 -0.00136 0.00001 0.00003 0.00004 1.89924 A12 1.92386 -0.00006 -0.00003 0.00000 -0.00003 1.92383 A13 1.93539 0.00000 0.00001 -0.00001 0.00000 1.93539 A14 1.94737 0.00000 -0.00001 0.00002 0.00000 1.94737 A15 1.94587 0.00000 0.00000 0.00001 0.00001 1.94588 A16 1.88273 0.00000 0.00000 0.00001 0.00001 1.88274 A17 1.87032 0.00000 0.00000 0.00000 0.00000 1.87031 A18 1.87885 0.00000 0.00000 -0.00001 -0.00002 1.87883 A19 1.90638 0.00000 0.00000 -0.00002 -0.00001 1.90637 A20 1.95355 0.00000 -0.00001 0.00005 0.00003 1.95359 A21 1.89051 0.00000 0.00001 0.00000 0.00000 1.89051 A22 1.89637 0.00000 0.00001 0.00000 0.00002 1.89639 A23 1.92111 0.00000 0.00000 0.00001 0.00001 1.92112 A24 1.89595 0.00000 -0.00001 -0.00004 -0.00005 1.89590 A25 1.94026 0.00000 -0.00001 0.00001 0.00000 1.94025 A26 1.92117 0.00000 0.00001 -0.00002 -0.00001 1.92116 A27 1.96801 0.00000 0.00001 -0.00003 -0.00002 1.96800 A28 1.87578 0.00000 0.00000 0.00003 0.00003 1.87581 A29 1.87850 0.00000 0.00000 0.00000 0.00000 1.87851 A30 1.87653 0.00000 -0.00001 0.00001 0.00000 1.87653 A31 1.91799 0.00000 0.00001 -0.00002 -0.00001 1.91798 A32 1.96321 0.00000 -0.00001 -0.00001 -0.00002 1.96319 A33 1.93869 0.00000 0.00000 0.00003 0.00003 1.93873 A34 1.87548 0.00000 0.00000 -0.00001 0.00000 1.87548 A35 1.88412 0.00000 0.00000 0.00001 0.00001 1.88413 A36 1.88146 0.00000 0.00000 0.00000 0.00000 1.88145 A37 2.10249 0.00000 0.00000 -0.00002 -0.00002 2.10247 A38 2.13429 0.00000 0.00000 0.00002 0.00002 2.13431 A39 2.04640 0.00000 0.00000 0.00000 0.00000 2.04639 A40 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A41 2.09136 0.00000 0.00000 0.00001 0.00001 2.09136 A42 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 A43 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A44 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09408 A45 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A46 2.08776 0.00000 0.00000 0.00000 0.00000 2.08776 A47 2.09731 0.00000 0.00000 0.00001 0.00001 2.09731 A48 2.09811 0.00000 0.00000 -0.00001 -0.00001 2.09811 A49 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A53 2.08971 0.00000 0.00000 0.00000 0.00000 2.08972 A54 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A55 1.93021 0.00000 0.00000 0.00000 0.00001 1.93022 A56 1.94590 0.00000 0.00000 0.00001 0.00001 1.94591 A57 1.96456 0.00000 -0.00001 -0.00001 -0.00001 1.96455 A58 1.85798 0.00000 0.00000 0.00000 -0.00001 1.85797 A59 1.88242 0.00000 0.00001 0.00000 0.00001 1.88243 A60 1.87819 0.00000 -0.00001 0.00000 0.00000 1.87818 D1 0.13200 -0.00105 0.00000 -0.00002 -0.00002 0.13198 D2 -3.11703 0.00105 0.00002 0.00003 0.00006 -3.11697 D3 -3.08241 -0.00105 -0.00001 -0.00006 -0.00007 -3.08247 D4 -0.04825 0.00105 0.00002 -0.00001 0.00001 -0.04824 D5 2.11538 0.00000 0.00005 -0.00002 0.00003 2.11541 D6 -2.10415 0.00000 0.00005 -0.00002 0.00003 -2.10412 D7 0.00849 0.00000 0.00004 -0.00002 0.00002 0.00851 D8 -0.95479 0.00000 0.00005 0.00002 0.00007 -0.95472 D9 1.10886 0.00000 0.00006 0.00002 0.00008 1.10893 D10 -3.06169 0.00000 0.00005 0.00002 0.00007 -3.06162 D11 -0.69813 0.00414 0.00000 0.00000 0.00000 -0.69813 D12 -2.71680 0.00211 -0.00005 0.00006 0.00001 -2.71679 D13 1.41617 0.00212 0.00000 0.00003 0.00003 1.41620 D14 2.54876 0.00207 -0.00003 -0.00005 -0.00008 2.54868 D15 0.53009 0.00003 -0.00008 0.00001 -0.00007 0.53002 D16 -1.62012 0.00005 -0.00003 -0.00002 -0.00005 -1.62017 D17 1.03028 0.00045 -0.00010 -0.00012 -0.00022 1.03005 D18 3.12949 0.00045 -0.00010 -0.00011 -0.00021 3.12928 D19 -1.05224 0.00045 -0.00011 -0.00012 -0.00022 -1.05247 D20 -1.03266 -0.00065 -0.00014 -0.00005 -0.00018 -1.03284 D21 1.06655 -0.00064 -0.00013 -0.00004 -0.00017 1.06638 D22 -3.11518 -0.00065 -0.00014 -0.00004 -0.00019 -3.11537 D23 -3.08094 0.00019 -0.00015 -0.00007 -0.00022 -3.08116 D24 -0.98172 0.00019 -0.00015 -0.00006 -0.00021 -0.98193 D25 1.11973 0.00019 -0.00016 -0.00006 -0.00022 1.11950 D26 1.06030 0.00051 -0.00018 -0.00012 -0.00030 1.06000 D27 -1.04058 0.00050 -0.00020 -0.00014 -0.00033 -1.04091 D28 -3.13041 0.00051 -0.00018 -0.00011 -0.00029 -3.13070 D29 -3.10042 -0.00070 -0.00018 -0.00014 -0.00032 -3.10074 D30 1.08189 -0.00071 -0.00020 -0.00016 -0.00036 1.08153 D31 -1.00795 -0.00070 -0.00018 -0.00013 -0.00031 -1.00826 D32 -1.08751 0.00020 -0.00016 -0.00015 -0.00030 -1.08781 D33 3.09480 0.00020 -0.00017 -0.00017 -0.00034 3.09446 D34 1.00497 0.00020 -0.00016 -0.00014 -0.00030 1.00467 D35 3.13920 0.00000 -0.00008 -0.00011 -0.00019 3.13901 D36 -1.06756 0.00000 -0.00009 -0.00008 -0.00017 -1.06773 D37 1.02779 0.00000 -0.00008 -0.00010 -0.00019 1.02760 D38 -1.00842 0.00000 -0.00008 -0.00007 -0.00015 -1.00857 D39 1.06800 0.00000 -0.00009 -0.00003 -0.00012 1.06788 D40 -3.11983 0.00000 -0.00009 -0.00006 -0.00014 -3.11998 D41 1.06567 0.00000 -0.00009 -0.00011 -0.00020 1.06548 D42 -3.14109 0.00000 -0.00010 -0.00007 -0.00017 -3.14126 D43 -1.04574 0.00000 -0.00009 -0.00010 -0.00019 -1.04593 D44 3.12428 0.00000 0.00021 -0.00004 0.00017 3.12446 D45 -1.07023 0.00000 0.00022 -0.00007 0.00014 -1.07008 D46 1.04052 0.00000 0.00020 -0.00006 0.00015 1.04066 D47 1.01759 0.00000 0.00021 -0.00005 0.00015 1.01774 D48 3.10626 0.00000 0.00021 -0.00008 0.00012 3.10639 D49 -1.06618 0.00000 0.00020 -0.00007 0.00013 -1.06605 D50 -1.07226 0.00000 0.00021 -0.00005 0.00016 -1.07210 D51 1.01642 0.00000 0.00021 -0.00008 0.00013 1.01655 D52 3.12716 0.00000 0.00020 -0.00006 0.00014 3.12729 D53 1.18151 0.00000 0.00014 -0.00036 -0.00022 1.18130 D54 -1.95390 0.00000 0.00013 -0.00038 -0.00025 -1.95414 D55 -3.01844 0.00000 0.00015 -0.00037 -0.00022 -3.01866 D56 0.12933 0.00000 0.00014 -0.00039 -0.00025 0.12908 D57 -0.94409 0.00000 0.00016 -0.00039 -0.00023 -0.94431 D58 2.20369 0.00000 0.00015 -0.00041 -0.00026 2.20343 D59 -3.13519 0.00000 -0.00001 -0.00002 -0.00003 -3.13522 D60 0.00810 0.00000 -0.00001 0.00000 -0.00001 0.00809 D61 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D62 -3.13937 0.00000 0.00000 0.00002 0.00002 -3.13935 D63 3.13635 0.00000 0.00002 0.00002 0.00004 3.13640 D64 -0.00756 0.00000 0.00002 0.00002 0.00003 -0.00753 D65 0.00075 0.00000 0.00001 0.00000 0.00001 0.00077 D66 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D67 -0.00123 0.00000 -0.00001 -0.00001 -0.00002 -0.00124 D68 -3.14114 0.00000 0.00000 0.00001 0.00001 -3.14113 D69 3.13869 0.00000 -0.00001 -0.00002 -0.00004 3.13865 D70 -0.00123 0.00000 -0.00001 0.00000 -0.00001 -0.00124 D71 0.00065 0.00000 0.00001 0.00000 0.00002 0.00067 D72 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D73 3.14056 0.00000 0.00001 -0.00002 -0.00001 3.14055 D74 -0.00024 0.00000 0.00000 -0.00002 -0.00002 -0.00025 D75 0.00060 0.00000 -0.00001 0.00000 0.00000 0.00059 D76 -3.14021 0.00000 -0.00001 -0.00001 -0.00002 -3.14023 D77 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D78 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D79 -0.00132 0.00000 -0.00001 -0.00001 -0.00001 -0.00133 D80 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D81 3.13949 0.00000 -0.00001 0.00001 0.00000 3.13949 D82 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001209 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.636056D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5112 -DE/DX = 0.0 ! ! R5 R(2,34) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5491 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9261 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8942 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -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) 1.0964 -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) 1.0958 -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) 1.4065 -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) 1.3952 -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) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0984 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.5211 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3094 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0514 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.0754 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 116.5478 -DE/DX = 0.0002 ! ! A6 A(3,2,34) 114.1251 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 109.6337 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.9832 -DE/DX = 0.0005 ! ! A9 A(2,3,9) 112.3711 -DE/DX = -0.0005 ! ! A10 A(4,3,5) 105.5743 -DE/DX = 0.0014 ! ! A11 A(4,3,9) 108.816 -DE/DX = -0.0014 ! ! A12 A(5,3,9) 110.229 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.8897 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5759 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4901 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8726 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1612 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6501 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.2278 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.9303 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.3181 -DE/DX = 0.0 ! ! A22 A(10,9,14) 108.6542 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0714 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6297 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1684 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0747 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.7588 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4744 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6302 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5172 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.893 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.4838 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.079 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4571 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9523 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7995 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4636 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2856 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.25 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6132 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8259 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5608 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.952 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9827 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0652 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.62 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1669 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2131 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0255 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0705 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.904 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5391 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7318 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7289 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.593 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4919 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.5612 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4543 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8549 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6121 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 7.5631 -DE/DX = -0.001 ! ! D2 D(29,1,2,34) -178.5926 -DE/DX = 0.0011 ! ! D3 D(33,1,2,3) -176.6089 -DE/DX = -0.0011 ! ! D4 D(33,1,2,34) -2.7645 -DE/DX = 0.0011 ! ! D5 D(2,1,29,30) 121.2025 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.5591 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.4864 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.7057 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.5327 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.4218 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -40.0 -DE/DX = 0.0041 ! ! D12 D(1,2,3,5) -155.6613 -DE/DX = 0.0021 ! ! D13 D(1,2,3,9) 81.1406 -DE/DX = 0.0021 ! ! D14 D(34,2,3,4) 146.0331 -DE/DX = 0.0021 ! ! D15 D(34,2,3,5) 30.3718 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -92.8262 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.0305 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) 179.3066 -DE/DX = 0.0005 ! ! D19 D(2,3,5,8) -60.2891 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -59.1671 -DE/DX = -0.0006 ! ! D21 D(4,3,5,7) 61.1091 -DE/DX = -0.0006 ! ! D22 D(4,3,5,8) -178.4866 -DE/DX = -0.0006 ! ! D23 D(9,3,5,6) -176.5248 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -56.2487 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 64.1556 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 60.7506 -DE/DX = 0.0005 ! ! D27 D(2,3,9,14) -59.6206 -DE/DX = 0.0005 ! ! D28 D(2,3,9,18) -179.3592 -DE/DX = 0.0005 ! ! D29 D(4,3,9,10) -177.6412 -DE/DX = -0.0007 ! ! D30 D(4,3,9,14) 61.9876 -DE/DX = -0.0007 ! ! D31 D(4,3,9,18) -57.751 -DE/DX = -0.0007 ! ! D32 D(5,3,9,10) -62.3096 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 177.3192 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 57.5806 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) 179.863 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.1669 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.888 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.7782 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.1919 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.7532 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.0585 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.9714 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.9165 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.0083 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.3194 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.6172 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.3034 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.9757 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.0877 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.436 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.2363 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.1729 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.6957 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.9501 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.9439 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.4103 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.0922 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.262 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6334 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.464 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0298 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8728 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6999 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.4334 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0432 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.91 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0702 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9741 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8335 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0704 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0373 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9174 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9411 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0136 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0343 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9209 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9889 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0338 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0757 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9437 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8795 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00948829 RMS(Int)= 0.00512269 Iteration 2 RMS(Cart)= 0.00013264 RMS(Int)= 0.00512253 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00512253 Iteration 1 RMS(Cart)= 0.00568772 RMS(Int)= 0.00310650 Iteration 2 RMS(Cart)= 0.00342573 RMS(Int)= 0.00345739 Iteration 3 RMS(Cart)= 0.00206906 RMS(Int)= 0.00394894 Iteration 4 RMS(Cart)= 0.00125174 RMS(Int)= 0.00431596 Iteration 5 RMS(Cart)= 0.00075804 RMS(Int)= 0.00455749 Iteration 6 RMS(Cart)= 0.00045933 RMS(Int)= 0.00470981 Iteration 7 RMS(Cart)= 0.00027844 RMS(Int)= 0.00480412 Iteration 8 RMS(Cart)= 0.00016882 RMS(Int)= 0.00486197 Iteration 9 RMS(Cart)= 0.00010237 RMS(Int)= 0.00489730 Iteration 10 RMS(Cart)= 0.00006208 RMS(Int)= 0.00491881 Iteration 11 RMS(Cart)= 0.00003765 RMS(Int)= 0.00493189 Iteration 12 RMS(Cart)= 0.00002283 RMS(Int)= 0.00493983 Iteration 13 RMS(Cart)= 0.00001385 RMS(Int)= 0.00494465 Iteration 14 RMS(Cart)= 0.00000840 RMS(Int)= 0.00494758 Iteration 15 RMS(Cart)= 0.00000509 RMS(Int)= 0.00494935 Iteration 16 RMS(Cart)= 0.00000309 RMS(Int)= 0.00495043 Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.00495108 Iteration 18 RMS(Cart)= 0.00000114 RMS(Int)= 0.00495148 Iteration 19 RMS(Cart)= 0.00000069 RMS(Int)= 0.00495172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092314 0.472941 -0.052268 2 6 0 0.778684 -0.263218 0.834748 3 6 0 1.849919 0.170824 1.808318 4 1 0 2.458170 0.969255 1.357455 5 6 0 2.802805 -1.007176 2.130892 6 1 0 3.289481 -1.377486 1.219845 7 1 0 3.587649 -0.709307 2.833793 8 1 0 2.261555 -1.851964 2.575058 9 14 0 1.095555 0.879720 3.432569 10 6 0 0.070427 -0.466622 4.283777 11 1 0 -0.372841 -0.096813 5.215977 12 1 0 -0.751742 -0.782780 3.630987 13 1 0 0.659817 -1.357981 4.527204 14 6 0 -0.020823 2.372153 3.101162 15 1 0 -0.445262 2.737334 4.044095 16 1 0 0.520144 3.205786 2.639511 17 1 0 -0.850768 2.103913 2.438868 18 6 0 2.518657 1.426382 4.562047 19 6 0 3.330670 2.521510 4.208373 20 6 0 4.387936 2.939254 5.017057 21 6 0 4.660710 2.267164 6.210562 22 6 0 3.871542 1.179347 6.585268 23 6 0 2.815982 0.767287 5.768443 24 1 0 2.213832 -0.082594 6.081361 25 1 0 4.076594 0.651577 7.513543 26 1 0 5.482842 2.590545 6.844030 27 1 0 4.997719 3.788541 4.718494 28 1 0 3.136472 3.063588 3.284126 29 6 0 0.305143 1.919997 -0.401135 30 1 0 0.522783 2.031345 -1.472374 31 1 0 -0.594378 2.518374 -0.202551 32 1 0 1.131198 2.369061 0.157249 33 1 0 -0.670571 -0.036824 -0.641758 34 1 0 0.502369 -1.316489 0.916736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341577 0.000000 3 C 2.577252 1.511217 0.000000 4 H 2.798378 2.147763 1.100336 0.000000 5 C 3.782022 2.516054 1.549106 2.150177 0.000000 6 H 3.906946 2.773805 2.194517 2.493434 1.097265 7 H 4.684487 3.476415 2.201348 2.504570 1.094886 8 H 4.124757 2.784187 2.202046 3.079041 1.097224 9 Si 3.649116 2.855764 1.926081 2.484116 2.858224 10 C 4.436726 3.526869 3.114615 4.040596 3.520370 11 H 5.319341 4.533086 4.077307 4.902990 4.520093 12 H 3.981913 3.229722 3.316644 4.306055 3.864641 13 H 4.964463 3.853164 3.338552 4.324050 3.233848 14 C 3.682924 3.566655 3.164960 3.339766 4.509342 15 H 4.711333 4.560841 4.105306 4.332904 5.313346 16 H 3.859683 3.918928 3.416164 3.225163 4.818535 17 H 3.123337 3.291144 3.380553 3.661417 4.808568 18 C 5.299819 4.446910 3.099461 3.237596 3.451588 19 C 5.730327 5.064453 3.671323 3.361322 4.128703 20 C 7.087533 6.385471 4.939812 4.582312 5.139738 21 C 7.956915 7.097347 5.628049 5.485289 5.551290 22 C 7.670623 6.686946 5.284253 5.419574 5.075879 23 C 6.433170 5.436347 4.119665 4.430083 4.047304 24 H 6.513896 5.442354 4.295992 4.845758 4.099749 25 H 8.552653 7.504623 6.143191 6.373196 5.774680 26 H 9.005607 8.147671 6.664201 6.471455 6.506909 27 H 7.603707 7.021430 5.609424 5.068950 5.874711 28 H 5.206714 4.756706 3.493037 2.925471 4.244102 29 C 1.503654 2.553052 3.213661 2.938039 4.606280 30 H 2.151890 3.263941 3.998220 3.589107 5.235899 31 H 2.162852 3.270862 3.940707 3.761839 5.423588 32 H 2.172199 2.740832 2.841625 2.271740 4.253059 33 H 1.090574 2.081265 3.521201 3.846825 4.549012 34 H 2.075854 1.091995 2.196113 3.040398 2.619515 6 7 8 9 10 6 H 0.000000 7 H 1.772060 0.000000 8 H 1.765889 1.769500 0.000000 9 Si 3.847654 3.015638 3.091436 0.000000 10 C 4.536482 3.812112 3.104825 1.894223 0.000000 11 H 5.569722 4.662127 4.122505 2.508057 1.096468 12 H 4.743287 4.412622 3.367210 2.493147 1.096382 13 H 4.225416 3.443924 2.573025 2.528913 1.095974 14 C 5.343899 4.752678 4.830031 1.893010 3.076613 15 H 6.233494 5.441373 5.526897 2.489742 3.254031 16 H 5.539951 4.977478 5.349532 2.524009 4.048757 17 H 5.545072 5.269698 5.035282 2.504848 3.295442 18 C 4.430142 2.948011 3.842106 1.897309 3.107206 19 C 4.912755 3.520467 4.789363 2.879772 4.423099 20 C 5.853176 4.326558 5.782787 4.194289 5.547845 21 C 6.330166 4.627463 5.995002 4.727851 5.679505 22 C 5.971931 4.209653 5.278512 4.211341 4.738623 23 C 5.051139 3.374607 4.167202 2.903243 3.356313 24 H 5.144716 3.581458 3.927736 3.031945 2.823645 25 H 6.659375 4.898074 5.826724 5.058951 5.266036 26 H 7.224096 5.528362 6.952460 5.814919 6.722753 27 H 6.468884 5.076518 6.625421 5.034056 6.524844 28 H 4.899776 3.826369 5.042907 2.992767 4.781455 29 C 4.733629 5.305925 5.187770 4.050211 5.263025 30 H 5.150028 5.953793 5.872403 5.070776 6.291084 31 H 5.682015 6.093164 5.913655 4.330722 5.429484 32 H 4.452405 4.761763 4.994052 3.598211 5.118062 33 H 4.576566 5.537519 4.715930 4.534246 4.999470 34 H 2.804209 3.682761 2.476187 3.391846 3.499402 11 12 13 14 15 11 H 0.000000 12 H 1.768138 0.000000 13 H 1.769558 1.768209 0.000000 14 C 3.269886 3.281548 4.051021 0.000000 15 H 3.067726 3.557498 4.269216 1.096645 0.000000 16 H 4.282845 4.302253 4.940735 1.095769 1.767573 17 H 3.575465 3.124732 4.315986 1.095169 1.772685 18 C 3.332943 4.054970 3.348011 3.078575 3.282025 19 C 4.646168 5.283729 4.720758 3.532807 3.785662 20 C 5.649980 6.495462 5.710084 4.840394 4.934292 21 C 5.649267 6.726887 5.655308 5.621043 5.566470 22 C 4.638785 5.826875 4.581357 5.358384 5.245921 23 C 3.349699 4.438478 3.272077 4.211584 4.182126 24 H 2.727630 3.910143 2.541058 4.461058 4.378724 25 H 5.063236 6.359595 4.962953 6.262452 6.069154 26 H 6.645410 7.782866 6.649820 6.659360 6.557713 27 H 6.647283 7.425358 6.733548 5.459640 5.584433 28 H 5.102495 5.480243 5.218173 3.237293 3.675978 29 C 6.006590 4.967898 5.929541 3.546376 4.581618 30 H 7.075679 5.965568 6.892115 4.618321 5.645083 31 H 6.020691 5.061461 6.242573 3.356317 4.254901 32 H 5.825238 5.054346 5.762772 3.161295 4.210514 33 H 5.865603 4.338132 5.498505 4.498310 5.450132 34 H 4.553798 3.037236 3.614138 4.318742 5.206906 16 17 18 19 20 16 H 0.000000 17 H 1.770249 0.000000 18 C 3.294917 4.039798 0.000000 19 C 3.290687 4.559601 1.408458 0.000000 20 C 4.547920 5.898209 2.447452 1.395096 0.000000 21 C 5.547765 6.680472 2.830707 2.417117 1.396626 22 C 5.559435 6.351981 2.446374 2.782728 2.413136 23 C 4.583379 5.130078 1.406485 2.403335 2.784432 24 H 5.052558 5.238353 2.162924 3.396581 3.871826 25 H 6.551984 7.220838 3.426196 3.870038 3.400418 26 H 6.533366 7.730258 3.917795 3.403424 2.158298 27 H 4.970960 6.499189 3.427830 2.155143 1.087319 28 H 2.698318 4.187304 2.166846 1.088942 2.141184 29 C 3.308324 3.071737 5.456782 5.546458 6.860386 30 H 4.276320 4.146048 6.384647 6.355736 7.607655 31 H 3.129218 2.686001 5.795241 5.904427 7.228063 32 H 2.689817 3.033855 4.713377 4.612215 5.877856 33 H 4.764351 3.755726 6.276283 6.788134 8.152774 34 H 4.839343 3.980831 4.987690 5.793479 7.072596 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418288 1.396854 0.000000 24 H 3.394889 2.143460 1.087566 0.000000 25 H 2.156171 1.087327 2.155900 2.461714 0.000000 26 H 1.087087 2.157481 3.404893 4.291126 2.487041 27 H 2.157412 3.400149 3.871736 4.959145 4.301315 28 H 3.394350 3.871464 3.398167 4.309785 4.958789 29 C 7.925025 7.878933 6.759937 7.048135 8.858603 30 H 8.729578 8.767307 7.699742 8.024169 9.761148 31 H 8.295002 8.234799 7.095747 7.357894 9.210917 32 H 7.007883 7.088323 6.073687 6.502138 8.108030 33 H 8.982494 8.622051 7.341207 7.315886 9.461416 34 H 7.626202 7.050729 5.764893 5.578974 7.756689 26 27 28 29 30 26 H 0.000000 27 H 2.487659 0.000000 28 H 4.289771 2.459107 0.000000 29 C 8.930320 7.191823 4.785956 0.000000 30 H 9.699354 7.838343 5.524598 1.098780 0.000000 31 H 9.305488 7.556556 5.135505 1.098466 1.760027 32 H 7.981159 6.145719 3.779001 1.093535 1.771974 33 H 10.040148 8.688798 6.286389 2.199787 2.528109 34 H 8.671957 7.792488 5.632771 3.500074 4.112937 31 32 33 34 31 H 0.000000 32 H 1.769000 0.000000 33 H 2.593789 3.110155 0.000000 34 H 4.142684 3.815170 2.332860 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0707936 0.3426406 0.3274522 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.5829271380 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005832 -0.000525 0.003585 Rot= 1.000000 -0.000040 -0.000268 -0.000058 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) = -796.940208185 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 0.003521836 -0.000894711 -0.003241556 2 6 -0.003194016 0.000944397 0.004223604 3 6 0.002634381 -0.002771388 -0.002069393 4 1 -0.001275101 0.001215191 0.001000672 5 6 0.000204118 0.001296680 -0.001665131 6 1 0.000118987 -0.000108014 0.000018790 7 1 -0.000059324 0.000077353 -0.000035977 8 1 -0.000213354 0.000303449 -0.000105877 9 14 -0.000461803 -0.000682789 0.000701585 10 6 -0.000076843 0.000142909 0.000249591 11 1 -0.000056166 -0.000089291 0.000032895 12 1 -0.000012550 -0.000005338 -0.000004870 13 1 0.000015659 -0.000002657 0.000010127 14 6 0.000127733 -0.000026916 -0.000230100 15 1 0.000033280 0.000001192 -0.000024939 16 1 0.000004079 0.000053523 -0.000034899 17 1 -0.000019197 -0.000032722 -0.000114134 18 6 0.000013566 0.000054295 0.000003236 19 6 0.000019119 -0.000024768 0.000034287 20 6 0.000014037 0.000006883 -0.000001448 21 6 -0.000000562 0.000000298 0.000003459 22 6 -0.000004175 -0.000004982 -0.000010981 23 6 0.000008873 -0.000011823 0.000000865 24 1 -0.000014556 0.000004639 -0.000016040 25 1 0.000001053 0.000000455 0.000000414 26 1 -0.000002976 0.000002446 0.000000263 27 1 -0.000001894 0.000001153 0.000002750 28 1 -0.000003285 0.000027906 0.000008518 29 6 -0.000323089 0.000030654 0.000316927 30 1 -0.000017079 -0.000032791 0.000037728 31 1 0.000015138 0.000058379 0.000076130 32 1 -0.000034506 0.000116790 -0.000000565 33 1 -0.000105532 0.000043356 0.000167963 34 1 -0.000855850 0.000306244 0.000666104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223604 RMS 0.000903409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225691 RMS 0.000370720 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 --- 0.00048 0.00118 0.00161 0.00234 0.00298 Eigenvalues --- 0.00359 0.01217 0.01365 0.01857 0.02015 Eigenvalues --- 0.02052 0.02143 0.02185 0.02303 0.02408 Eigenvalues --- 0.02428 0.02509 0.02581 0.02880 0.03024 Eigenvalues --- 0.03203 0.03642 0.03939 0.04337 0.04673 Eigenvalues --- 0.04791 0.05163 0.05354 0.05430 0.05628 Eigenvalues --- 0.06811 0.06861 0.08207 0.08746 0.11365 Eigenvalues --- 0.12235 0.12813 0.12927 0.13205 0.13291 Eigenvalues --- 0.13653 0.13781 0.14272 0.14473 0.14516 Eigenvalues --- 0.14956 0.15033 0.15587 0.15874 0.15976 Eigenvalues --- 0.16018 0.16135 0.16325 0.16780 0.16853 Eigenvalues --- 0.17055 0.18734 0.19623 0.19853 0.20104 Eigenvalues --- 0.20341 0.21762 0.21971 0.23321 0.27238 Eigenvalues --- 0.29192 0.32532 0.33169 0.33467 0.33814 Eigenvalues --- 0.33884 0.33926 0.34063 0.34098 0.34132 Eigenvalues --- 0.34269 0.34314 0.34433 0.34572 0.34678 Eigenvalues --- 0.34713 0.35006 0.35098 0.35132 0.35153 Eigenvalues --- 0.35162 0.35211 0.35307 0.37308 0.41546 Eigenvalues --- 0.41747 0.45552 0.45804 0.46741 0.60658 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.34717716D-04 EMin= 4.82441540D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02439794 RMS(Int)= 0.00015453 Iteration 2 RMS(Cart)= 0.00027654 RMS(Int)= 0.00002445 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002445 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53521 -0.00019 0.00000 -0.00005 -0.00005 2.53516 R2 2.84149 0.00001 0.00000 0.00004 0.00004 2.84154 R3 2.06089 -0.00004 0.00000 -0.00004 -0.00004 2.06084 R4 2.85579 -0.00091 0.00000 -0.00287 -0.00287 2.85292 R5 2.06357 -0.00003 0.00000 0.00004 0.00004 2.06361 R6 2.07933 -0.00023 0.00000 -0.00066 -0.00066 2.07867 R7 2.92739 -0.00153 0.00000 -0.00251 -0.00251 2.92487 R8 3.63977 0.00046 0.00000 -0.00033 -0.00033 3.63944 R9 2.07353 0.00007 0.00000 -0.00005 -0.00005 2.07348 R10 2.06903 -0.00005 0.00000 -0.00003 -0.00003 2.06901 R11 2.07345 -0.00017 0.00000 0.00021 0.00021 2.07366 R12 3.57956 0.00016 0.00000 0.00018 0.00018 3.57974 R13 3.57727 -0.00002 0.00000 -0.00011 -0.00011 3.57716 R14 3.58539 0.00006 0.00000 -0.00027 -0.00027 3.58512 R15 2.07202 0.00002 0.00000 -0.00001 -0.00001 2.07202 R16 2.07186 0.00001 0.00000 -0.00016 -0.00016 2.07170 R17 2.07109 0.00001 0.00000 0.00019 0.00019 2.07128 R18 2.07236 -0.00003 0.00000 -0.00014 -0.00014 2.07222 R19 2.07070 0.00006 0.00000 0.00025 0.00025 2.07095 R20 2.06957 0.00009 0.00000 0.00029 0.00029 2.06986 R21 2.66160 0.00002 0.00000 0.00006 0.00006 2.66166 R22 2.65787 -0.00002 0.00000 0.00003 0.00003 2.65790 R23 2.63635 0.00001 0.00000 0.00004 0.00004 2.63639 R24 2.05780 0.00001 0.00000 0.00002 0.00002 2.05783 R25 2.63924 0.00000 0.00000 -0.00003 -0.00003 2.63921 R26 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R27 2.63652 0.00000 0.00000 -0.00002 -0.00002 2.63649 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63967 -0.00001 0.00000 -0.00005 -0.00005 2.63962 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 -0.00002 -0.00002 2.05518 R32 2.07639 -0.00004 0.00000 -0.00014 -0.00014 2.07626 R33 2.07580 0.00003 0.00000 0.00014 0.00014 2.07594 R34 2.06648 0.00002 0.00000 0.00024 0.00024 2.06672 A1 2.22567 0.00009 0.00000 0.00029 0.00025 2.22592 A2 2.04742 -0.00007 0.00000 0.00051 0.00048 2.04790 A3 2.00803 0.00000 0.00000 0.00013 0.00010 2.00813 A4 2.25365 -0.00037 0.00000 -0.00255 -0.00263 2.25101 A5 2.03695 0.00011 0.00000 -0.00005 -0.00014 2.03681 A6 1.99109 0.00031 0.00000 0.00135 0.00127 1.99235 A7 1.91376 0.00031 0.00000 -0.00103 -0.00119 1.91257 A8 1.93026 -0.00006 0.00000 -0.00511 -0.00515 1.92511 A9 1.95126 -0.00070 0.00000 -0.00135 -0.00134 1.94992 A10 1.87244 -0.00015 0.00000 -0.01989 -0.01997 1.85246 A11 1.87023 -0.00039 0.00000 0.01748 0.01754 1.88777 A12 1.92324 0.00100 0.00000 0.00972 0.00975 1.93299 A13 1.93539 0.00033 0.00000 0.00092 0.00092 1.93631 A14 1.94737 -0.00008 0.00000 -0.00023 -0.00023 1.94713 A15 1.94588 -0.00053 0.00000 -0.00098 -0.00098 1.94489 A16 1.88274 -0.00005 0.00000 0.00086 0.00086 1.88360 A17 1.87031 0.00010 0.00000 -0.00007 -0.00007 1.87025 A18 1.87883 0.00025 0.00000 -0.00047 -0.00047 1.87836 A19 1.90637 0.00041 0.00000 0.00321 0.00321 1.90958 A20 1.95359 -0.00059 0.00000 -0.01161 -0.01161 1.94197 A21 1.89051 0.00009 0.00000 0.00296 0.00295 1.89346 A22 1.89639 0.00012 0.00000 0.00399 0.00399 1.90038 A23 1.92112 -0.00025 0.00000 -0.00056 -0.00058 1.92054 A24 1.89590 0.00021 0.00000 0.00203 0.00202 1.89792 A25 1.94026 0.00016 0.00000 0.00059 0.00059 1.94084 A26 1.92115 -0.00002 0.00000 0.00038 0.00038 1.92153 A27 1.96800 -0.00004 0.00000 -0.00150 -0.00150 1.96650 A28 1.87581 -0.00006 0.00000 0.00054 0.00054 1.87635 A29 1.87851 -0.00006 0.00000 -0.00009 -0.00009 1.87842 A30 1.87653 0.00001 0.00000 0.00015 0.00015 1.87668 A31 1.91798 0.00001 0.00000 0.00394 0.00394 1.92192 A32 1.96319 0.00003 0.00000 -0.00238 -0.00238 1.96081 A33 1.93873 -0.00005 0.00000 -0.00120 -0.00121 1.93752 A34 1.87548 -0.00002 0.00000 -0.00002 -0.00002 1.87546 A35 1.88413 0.00004 0.00000 0.00046 0.00046 1.88459 A36 1.88145 -0.00002 0.00000 -0.00073 -0.00074 1.88072 A37 2.10247 0.00013 0.00000 0.00030 0.00030 2.10277 A38 2.13431 -0.00011 0.00000 -0.00023 -0.00023 2.13408 A39 2.04640 -0.00002 0.00000 -0.00008 -0.00008 2.04632 A40 2.12255 0.00000 0.00000 0.00003 0.00003 2.12258 A41 2.09136 0.00002 0.00000 0.00022 0.00022 2.09158 A42 2.06927 -0.00002 0.00000 -0.00025 -0.00025 2.06902 A43 2.09356 0.00000 0.00000 0.00001 0.00001 2.09357 A44 2.09408 0.00000 0.00000 -0.00028 -0.00028 2.09380 A45 2.09555 0.00000 0.00000 0.00027 0.00027 2.09582 A46 2.08776 0.00000 0.00000 -0.00005 -0.00005 2.08772 A47 2.09731 0.00000 0.00000 0.00021 0.00021 2.09753 A48 2.09811 0.00000 0.00000 -0.00017 -0.00017 2.09794 A49 2.09484 0.00000 0.00000 0.00006 0.00006 2.09491 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09272 0.00000 0.00000 -0.00007 -0.00007 2.09265 A52 2.12126 0.00002 0.00000 0.00002 0.00002 2.12128 A53 2.08972 -0.00003 0.00000 0.00002 0.00002 2.08974 A54 2.07221 0.00001 0.00000 -0.00005 -0.00005 2.07216 A55 1.93024 -0.00006 0.00000 0.00201 0.00201 1.93225 A56 1.94592 0.00002 0.00000 -0.00215 -0.00215 1.94377 A57 1.96454 0.00015 0.00000 0.00098 0.00098 1.96552 A58 1.85798 0.00003 0.00000 -0.00002 -0.00001 1.85796 A59 1.88240 -0.00002 0.00000 0.00041 0.00041 1.88281 A60 1.87819 -0.00012 0.00000 -0.00129 -0.00129 1.87690 D1 0.10977 -0.00092 0.00000 -0.00510 -0.00511 0.10467 D2 -3.09476 0.00015 0.00000 -0.03105 -0.03104 -3.12580 D3 -3.10468 -0.00058 0.00000 0.01137 0.01136 -3.09332 D4 -0.02603 0.00049 0.00000 -0.01458 -0.01457 -0.04060 D5 2.11538 0.00019 0.00000 0.01230 0.01230 2.12768 D6 -2.10413 0.00019 0.00000 0.01221 0.01221 -2.09191 D7 0.00851 0.00016 0.00000 0.00969 0.00969 0.01820 D8 -0.95475 -0.00014 0.00000 -0.00386 -0.00386 -0.95861 D9 1.10893 -0.00014 0.00000 -0.00395 -0.00395 1.10498 D10 -3.06162 -0.00018 0.00000 -0.00647 -0.00647 -3.06809 D11 -0.61087 0.00219 0.00000 0.00000 0.00000 -0.61087 D12 -2.67230 0.00223 0.00000 0.02815 0.02817 -2.64413 D13 1.46076 0.00147 0.00000 0.02026 0.02028 1.48103 D14 2.59231 0.00115 0.00000 0.02543 0.02542 2.61773 D15 0.53088 0.00119 0.00000 0.05358 0.05359 0.58447 D16 -1.61925 0.00043 0.00000 0.04569 0.04570 -1.57355 D17 1.03982 0.00013 0.00000 -0.00636 -0.00631 1.03350 D18 3.13904 0.00023 0.00000 -0.00480 -0.00475 3.13430 D19 -1.04270 0.00013 0.00000 -0.00624 -0.00619 -1.04889 D20 -1.04669 -0.00012 0.00000 0.00990 0.00981 -1.03688 D21 1.05254 -0.00002 0.00000 0.01146 0.01137 1.06391 D22 -3.12921 -0.00012 0.00000 0.01002 0.00993 -3.11928 D23 -3.07709 -0.00010 0.00000 -0.00482 -0.00479 -3.08188 D24 -0.97786 0.00000 0.00000 -0.00326 -0.00323 -0.98109 D25 1.12358 -0.00010 0.00000 -0.00470 -0.00467 1.11891 D26 1.07048 0.00014 0.00000 -0.02502 -0.02502 1.04545 D27 -1.03043 0.00008 0.00000 -0.02474 -0.02474 -1.05517 D28 -3.12023 0.00012 0.00000 -0.02208 -0.02208 3.14088 D29 -3.11540 -0.00015 0.00000 -0.01586 -0.01590 -3.13130 D30 1.06687 -0.00020 0.00000 -0.01558 -0.01561 1.05126 D31 -1.02292 -0.00016 0.00000 -0.01292 -0.01295 -1.03587 D32 -1.08362 -0.00002 0.00000 -0.02451 -0.02449 -1.10811 D33 3.09865 -0.00007 0.00000 -0.02423 -0.02420 3.07445 D34 1.00886 -0.00003 0.00000 -0.02158 -0.02154 0.98732 D35 3.13901 0.00020 0.00000 -0.00749 -0.00749 3.13152 D36 -1.06773 0.00021 0.00000 -0.00620 -0.00620 -1.07394 D37 1.02760 0.00019 0.00000 -0.00674 -0.00674 1.02086 D38 -1.00857 -0.00019 0.00000 -0.01726 -0.01726 -1.02583 D39 1.06787 -0.00018 0.00000 -0.01597 -0.01597 1.05191 D40 -3.11998 -0.00020 0.00000 -0.01651 -0.01651 -3.13648 D41 1.06548 -0.00001 0.00000 -0.01272 -0.01272 1.05276 D42 -3.14126 0.00001 0.00000 -0.01143 -0.01143 3.13049 D43 -1.04593 -0.00002 0.00000 -0.01197 -0.01197 -1.05790 D44 3.12446 0.00011 0.00000 -0.00237 -0.00238 3.12208 D45 -1.07008 0.00012 0.00000 -0.00127 -0.00128 -1.07136 D46 1.04066 0.00008 0.00000 -0.00473 -0.00473 1.03593 D47 1.01774 -0.00011 0.00000 -0.00171 -0.00170 1.01603 D48 3.10639 -0.00010 0.00000 -0.00060 -0.00060 3.10578 D49 -1.06605 -0.00014 0.00000 -0.00407 -0.00406 -1.07011 D50 -1.07210 0.00000 0.00000 -0.00453 -0.00453 -1.07662 D51 1.01655 0.00000 0.00000 -0.00342 -0.00342 1.01312 D52 3.12729 -0.00003 0.00000 -0.00688 -0.00688 3.12041 D53 1.18130 -0.00031 0.00000 -0.00556 -0.00557 1.17573 D54 -1.95415 -0.00030 0.00000 -0.00429 -0.00429 -1.95843 D55 -3.01866 0.00009 0.00000 -0.00021 -0.00021 -3.01887 D56 0.12908 0.00010 0.00000 0.00107 0.00107 0.13015 D57 -0.94431 0.00022 0.00000 0.00553 0.00553 -0.93878 D58 2.20343 0.00023 0.00000 0.00681 0.00681 2.21024 D59 -3.13522 0.00001 0.00000 0.00119 0.00119 -3.13403 D60 0.00809 0.00002 0.00000 0.00166 0.00166 0.00975 D61 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00050 D62 -3.13935 0.00001 0.00000 0.00044 0.00044 -3.13890 D63 3.13640 -0.00001 0.00000 -0.00111 -0.00111 3.13529 D64 -0.00753 -0.00001 0.00000 -0.00136 -0.00136 -0.00889 D65 0.00077 0.00000 0.00000 0.00013 0.00013 0.00090 D66 3.14002 0.00000 0.00000 -0.00012 -0.00012 3.13990 D67 -0.00124 0.00000 0.00000 -0.00007 -0.00007 -0.00131 D68 -3.14113 0.00000 0.00000 0.00032 0.00032 -3.14081 D69 3.13865 -0.00001 0.00000 -0.00053 -0.00053 3.13812 D70 -0.00124 0.00000 0.00000 -0.00014 -0.00014 -0.00138 D71 0.00067 0.00000 0.00000 0.00006 0.00006 0.00073 D72 -3.14014 0.00000 0.00000 0.00011 0.00011 -3.14003 D73 3.14055 0.00000 0.00000 -0.00033 -0.00033 3.14022 D74 -0.00025 0.00000 0.00000 -0.00028 -0.00028 -0.00054 D75 0.00059 0.00000 0.00000 0.00005 0.00005 0.00064 D76 -3.14023 0.00000 0.00000 -0.00007 -0.00007 -3.14030 D77 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14140 D78 0.00058 0.00000 0.00000 -0.00012 -0.00012 0.00046 D79 -0.00133 0.00000 0.00000 -0.00014 -0.00014 -0.00148 D80 -3.14061 0.00000 0.00000 0.00010 0.00010 -3.14051 D81 3.13949 0.00000 0.00000 -0.00003 -0.00003 3.13946 D82 0.00021 0.00000 0.00000 0.00022 0.00022 0.00043 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.090592 0.001800 NO RMS Displacement 0.024339 0.001200 NO Predicted change in Energy=-1.193865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084021 0.452735 -0.048196 2 6 0 0.774873 -0.268660 0.847388 3 6 0 1.847951 0.185089 1.807495 4 1 0 2.450744 0.977105 1.339180 5 6 0 2.824553 -0.977061 2.109601 6 1 0 3.300238 -1.338855 1.189405 7 1 0 3.616703 -0.667993 2.799324 8 1 0 2.304309 -1.830638 2.562255 9 14 0 1.096866 0.886208 3.436430 10 6 0 0.064319 -0.457504 4.283029 11 1 0 -0.369837 -0.091870 5.221141 12 1 0 -0.764184 -0.761630 3.632680 13 1 0 0.648311 -1.355472 4.515385 14 6 0 -0.009048 2.383787 3.093697 15 1 0 -0.441975 2.755164 4.030243 16 1 0 0.542140 3.212497 2.634969 17 1 0 -0.832769 2.118275 2.422346 18 6 0 2.518494 1.425196 4.571197 19 6 0 3.336373 2.517491 4.222178 20 6 0 4.393576 2.928466 5.034443 21 6 0 4.660349 2.252323 6.226999 22 6 0 3.865309 1.167228 6.597111 23 6 0 2.809965 0.761856 5.776714 24 1 0 2.203181 -0.085963 6.086224 25 1 0 4.065674 0.636260 7.524585 26 1 0 5.482290 2.570329 6.863432 27 1 0 5.007577 3.775900 4.739317 28 1 0 3.146817 3.063125 3.299046 29 6 0 0.289339 1.896149 -0.416227 30 1 0 0.492878 1.997891 -1.491114 31 1 0 -0.609916 2.493148 -0.211959 32 1 0 1.119973 2.354791 0.127638 33 1 0 -0.688047 -0.064182 -0.619170 34 1 0 0.483538 -1.314539 0.964675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341551 0.000000 3 C 2.574233 1.509699 0.000000 4 H 2.793055 2.145305 1.099985 0.000000 5 C 3.769738 2.509223 1.547777 2.133552 0.000000 6 H 3.884007 2.764012 2.193988 2.471385 1.097238 7 H 4.673783 3.470666 2.199991 2.489544 1.094871 8 H 4.118000 2.778438 2.200246 3.066068 1.097335 9 Si 3.654637 2.853163 1.925909 2.497940 2.866557 10 C 4.425881 3.513428 3.118098 4.052082 3.551425 11 H 5.316812 4.524525 4.080229 4.916097 4.546359 12 H 3.967742 3.220181 3.324278 4.314986 3.904512 13 H 4.941083 3.827712 3.338432 4.333354 3.266041 14 C 3.689054 3.563133 3.152306 3.332816 4.504780 15 H 4.712909 4.555744 4.097518 4.332568 5.318701 16 H 3.876278 3.920213 3.399272 3.212291 4.799773 17 H 3.117387 3.280620 3.361772 3.641013 4.801554 18 C 5.311415 4.447035 3.102506 3.263635 3.453110 19 C 5.751270 5.070812 3.672355 3.386563 4.115439 20 C 7.108778 6.391248 4.941610 4.608402 5.125395 21 C 7.972412 7.098767 5.631611 5.513556 5.545451 22 C 7.679111 6.683703 5.289116 5.448209 5.081230 23 C 6.438625 5.431557 4.124661 4.457250 4.058542 24 H 6.512460 5.433125 4.301997 4.870916 4.122341 25 H 8.557701 7.498881 6.148737 6.401829 5.784915 26 H 9.021979 8.149381 6.667854 6.499691 6.499727 27 H 7.629227 7.030032 5.610056 5.092305 5.854198 28 H 5.234394 4.768390 3.492115 2.945687 4.223948 29 C 1.503677 2.553207 3.209663 2.932196 4.589385 30 H 2.153296 3.268848 4.000412 3.589681 5.220363 31 H 2.161401 3.266106 3.930197 3.751275 5.406253 32 H 2.173001 2.742195 2.838923 2.266453 4.234975 33 H 1.090552 2.081523 3.518825 3.843361 4.540693 34 H 2.075760 1.092014 2.195644 3.043318 2.627755 6 7 8 9 10 6 H 0.000000 7 H 1.772581 0.000000 8 H 1.765911 1.769272 0.000000 9 Si 3.854203 3.028370 3.098927 0.000000 10 C 4.562725 3.855531 3.140718 1.894319 0.000000 11 H 5.592792 4.699960 4.152595 2.508594 1.096465 12 H 4.777270 4.460429 3.421145 2.493470 1.096296 13 H 4.253838 3.496977 2.604386 2.527939 1.096076 14 C 5.332520 4.748273 4.836882 1.892949 3.081044 15 H 6.231815 5.450325 5.543162 2.492718 3.262127 16 H 5.514668 4.953600 5.342634 2.522238 4.051336 17 H 5.527535 5.263384 5.045270 2.503967 3.301749 18 C 4.437074 2.954157 3.831733 1.897164 3.106538 19 C 4.906162 3.500059 4.767256 2.879909 4.422741 20 C 5.847198 4.305091 5.755503 4.194372 5.547241 21 C 6.334336 4.622380 5.970916 4.727785 5.678528 22 C 5.986906 4.225285 5.263458 4.211075 4.737326 23 C 5.069197 3.400022 4.160464 2.902946 3.355072 24 H 5.172244 3.624986 3.933507 3.031577 2.822107 25 H 6.679931 4.922474 5.814870 5.058587 5.264490 26 H 7.227562 5.521242 6.925907 5.814856 6.721656 27 H 6.455819 5.044431 6.593976 5.034033 6.524240 28 H 4.883805 3.793647 5.020119 2.993350 4.781721 29 C 4.702002 5.290175 5.178842 4.063871 5.260544 30 H 5.118626 5.939114 5.862484 5.087370 6.289145 31 H 5.651317 6.076591 5.906276 4.336601 5.419028 32 H 4.418590 4.744344 4.984760 3.620136 5.127444 33 H 4.560938 5.530060 4.711265 4.531782 4.975169 34 H 2.825755 3.687910 2.476656 3.365863 3.452785 11 12 13 14 15 11 H 0.000000 12 H 1.768417 0.000000 13 H 1.769579 1.768321 0.000000 14 C 3.284062 3.279388 4.054057 0.000000 15 H 3.086915 3.553831 4.280352 1.096570 0.000000 16 H 4.294046 4.300651 4.941010 1.095901 1.767605 17 H 3.596151 3.124655 4.317561 1.095321 1.773043 18 C 3.326616 4.054504 3.351539 3.080644 3.290262 19 C 4.641410 5.283438 4.723504 3.533155 3.790678 20 C 5.643349 6.494940 5.713892 4.842134 4.941762 21 C 5.640015 6.726066 5.660588 5.624778 5.577840 22 C 4.627644 5.825853 4.587666 5.363261 5.259568 23 C 3.338959 4.437616 3.278227 4.216168 4.195063 24 H 2.714558 3.909177 2.548884 4.466412 4.392711 25 H 5.050722 6.358345 4.969975 6.268171 6.084331 26 H 6.635647 7.781912 6.655268 6.663369 6.569478 27 H 6.641414 7.424759 6.736789 5.460088 5.589481 28 H 5.100520 5.480511 5.219772 3.234680 3.675449 29 C 6.013871 4.956546 5.917998 3.556177 4.587355 30 H 7.082778 5.953858 6.880932 4.628319 5.650911 31 H 6.021506 5.039705 6.224371 3.361602 4.253603 32 H 5.843754 5.054449 5.765488 3.173805 4.222595 33 H 5.849039 4.309345 5.460489 4.498775 5.443006 34 H 4.510063 2.996793 3.554767 4.295695 5.178491 16 17 18 19 20 16 H 0.000000 17 H 1.770002 0.000000 18 C 3.293843 4.040902 0.000000 19 C 3.287857 4.558566 1.408492 0.000000 20 C 4.546615 5.898657 2.447519 1.395117 0.000000 21 C 5.548356 6.683390 2.830788 2.417133 1.396612 22 C 5.561038 6.356501 2.446382 2.782676 2.413080 23 C 4.584673 5.134313 1.406501 2.403319 2.784419 24 H 5.054707 5.244013 2.162945 3.396581 3.871803 25 H 6.554436 7.226615 3.426176 3.869987 3.400373 26 H 6.534322 7.733536 3.917876 3.403523 2.158416 27 H 4.968483 6.498132 3.427770 2.154982 1.087309 28 H 2.692146 4.183116 2.167019 1.088955 2.141061 29 C 3.332638 3.060386 5.483186 5.584379 6.900742 30 H 4.301424 4.133642 6.417376 6.402902 7.659262 31 H 3.154314 2.670160 5.814298 5.935939 7.262862 32 H 2.712243 3.022387 4.750288 4.658773 5.926409 33 H 4.779059 3.746316 6.280133 6.804384 8.169588 34 H 4.825699 3.954957 4.965299 5.782253 7.060771 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418299 1.396829 0.000000 24 H 3.394860 2.143400 1.087557 0.000000 25 H 2.156161 1.087328 2.155837 2.461579 0.000000 26 H 1.087089 2.157370 3.404828 4.290978 2.486875 27 H 2.157557 3.400197 3.871712 4.959111 4.301423 28 H 3.394273 3.871420 3.398257 4.309939 4.958745 29 C 7.960216 7.906061 6.781791 7.062112 8.882822 30 H 8.775067 8.802424 7.727742 8.042614 9.792943 31 H 8.324294 8.255250 7.110356 7.364268 9.228396 32 H 7.053153 7.127501 6.107830 6.529577 8.145265 33 H 8.991193 8.621145 7.336604 7.302190 9.455645 34 H 7.606596 7.022811 5.734056 5.540472 7.724619 26 27 28 29 30 26 H 0.000000 27 H 2.488096 0.000000 28 H 4.289770 2.458628 0.000000 29 C 8.967424 7.237048 4.830142 0.000000 30 H 9.747838 7.896966 5.578866 1.098709 0.000000 31 H 9.337135 7.597158 5.173497 1.098541 1.760020 32 H 8.027901 6.196822 3.829839 1.093661 1.772281 33 H 10.050027 8.712045 6.311787 2.199856 2.531208 34 H 8.653037 7.786360 5.630833 3.500446 4.123491 31 32 33 34 31 H 0.000000 32 H 1.768328 0.000000 33 H 2.590727 3.110963 0.000000 34 H 4.132626 3.817023 2.333360 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0771996 0.3410503 0.3268251 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.3262717096 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002776 0.002180 0.002198 Rot= 1.000000 -0.000176 0.000284 0.000185 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) = -796.940326056 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 0.002977211 -0.000765322 -0.002847351 2 6 -0.005200303 0.001899620 0.004834242 3 6 0.004955226 -0.003966941 -0.003538177 4 1 -0.002595238 0.002924710 0.001622664 5 6 -0.000069893 -0.000091289 -0.000028055 6 1 0.000011332 0.000008916 -0.000004955 7 1 0.000010115 0.000040078 0.000002990 8 1 0.000014665 -0.000001691 -0.000021813 9 14 0.000004867 -0.000017023 0.000032672 10 6 0.000095300 0.000046711 -0.000011335 11 1 -0.000028706 -0.000014320 -0.000031585 12 1 -0.000022702 -0.000011003 0.000021878 13 1 -0.000008682 -0.000003818 -0.000004326 14 6 -0.000048839 0.000005872 -0.000023403 15 1 -0.000014283 -0.000000808 0.000002131 16 1 0.000010751 0.000006742 0.000000248 17 1 -0.000000965 -0.000008036 0.000016516 18 6 0.000038691 0.000014518 -0.000002976 19 6 -0.000004265 0.000026522 0.000018184 20 6 -0.000044803 0.000011112 -0.000014510 21 6 0.000009253 -0.000006292 0.000011244 22 6 0.000001469 -0.000023544 0.000003569 23 6 -0.000014386 0.000006278 -0.000015010 24 1 0.000004593 -0.000013158 0.000001761 25 1 -0.000000323 0.000005585 0.000001877 26 1 0.000002054 0.000014502 -0.000014265 27 1 0.000022844 -0.000004252 0.000020971 28 1 -0.000005727 -0.000032060 0.000002603 29 6 0.000015460 0.000001890 0.000024376 30 1 0.000001832 -0.000012645 0.000003182 31 1 -0.000017008 -0.000012002 0.000005906 32 1 -0.000037631 -0.000039256 -0.000056345 33 1 -0.000025503 0.000012723 0.000013836 34 1 -0.000036408 -0.000002320 -0.000026742 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200303 RMS 0.001181418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003248410 RMS 0.000390947 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= -1.18D-04 DEPred=-1.19D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.3487D-01 3.7786D-01 Trust test= 9.87D-01 RLast= 1.26D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00119 0.00161 0.00236 0.00298 Eigenvalues --- 0.00360 0.01217 0.01340 0.01857 0.02016 Eigenvalues --- 0.02052 0.02143 0.02185 0.02303 0.02409 Eigenvalues --- 0.02428 0.02508 0.02580 0.02888 0.03065 Eigenvalues --- 0.03212 0.03642 0.03941 0.04339 0.04666 Eigenvalues --- 0.04793 0.05167 0.05353 0.05437 0.05614 Eigenvalues --- 0.06817 0.06850 0.08195 0.08748 0.11372 Eigenvalues --- 0.12233 0.12790 0.12917 0.13208 0.13294 Eigenvalues --- 0.13588 0.13791 0.14272 0.14458 0.14520 Eigenvalues --- 0.14956 0.15035 0.15577 0.15871 0.15975 Eigenvalues --- 0.16018 0.16138 0.16325 0.16788 0.16843 Eigenvalues --- 0.17091 0.18731 0.19629 0.19842 0.20107 Eigenvalues --- 0.20273 0.21761 0.21971 0.23318 0.27256 Eigenvalues --- 0.29191 0.32533 0.33184 0.33466 0.33814 Eigenvalues --- 0.33892 0.33925 0.34066 0.34094 0.34132 Eigenvalues --- 0.34266 0.34315 0.34433 0.34572 0.34681 Eigenvalues --- 0.34713 0.35006 0.35098 0.35132 0.35153 Eigenvalues --- 0.35162 0.35214 0.35307 0.37399 0.41546 Eigenvalues --- 0.41747 0.45552 0.45804 0.46741 0.60653 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.25428260D-06 EMin= 4.82443536D-04 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00367191 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53516 -0.00004 0.00000 -0.00005 -0.00005 2.53512 R2 2.84154 -0.00006 0.00000 -0.00020 -0.00020 2.84134 R3 2.06084 0.00000 0.00000 0.00004 0.00004 2.06088 R4 2.85292 0.00008 0.00000 0.00021 0.00021 2.85313 R5 2.06361 0.00001 0.00000 0.00004 0.00004 2.06364 R6 2.07867 -0.00001 0.00000 -0.00001 -0.00001 2.07866 R7 2.92487 0.00000 0.00000 0.00003 0.00002 2.92490 R8 3.63944 0.00002 0.00000 0.00004 0.00004 3.63948 R9 2.07348 0.00000 0.00000 0.00002 0.00002 2.07349 R10 2.06901 0.00002 0.00000 0.00007 0.00007 2.06908 R11 2.07366 -0.00001 0.00000 -0.00005 -0.00005 2.07361 R12 3.57974 -0.00005 0.00000 -0.00018 -0.00018 3.57956 R13 3.57716 0.00004 0.00000 0.00018 0.00018 3.57734 R14 3.58512 0.00002 0.00000 0.00004 0.00004 3.58516 R15 2.07202 -0.00002 0.00000 -0.00004 -0.00004 2.07198 R16 2.07170 0.00001 0.00000 0.00003 0.00003 2.07173 R17 2.07128 -0.00001 0.00000 -0.00002 -0.00002 2.07126 R18 2.07222 0.00001 0.00000 0.00001 0.00001 2.07222 R19 2.07095 0.00001 0.00000 0.00000 0.00000 2.07096 R20 2.06986 -0.00001 0.00000 0.00000 0.00000 2.06986 R21 2.66166 -0.00002 0.00000 -0.00008 -0.00008 2.66159 R22 2.65790 0.00000 0.00000 0.00003 0.00003 2.65794 R23 2.63639 0.00000 0.00000 -0.00001 -0.00001 2.63638 R24 2.05783 -0.00002 0.00000 -0.00007 -0.00007 2.05776 R25 2.63921 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63649 0.00001 0.00000 0.00003 0.00003 2.63652 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63962 0.00000 0.00000 -0.00001 -0.00001 2.63962 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05518 0.00001 0.00000 0.00001 0.00001 2.05519 R32 2.07626 0.00000 0.00000 0.00000 -0.00001 2.07625 R33 2.07594 0.00001 0.00000 0.00004 0.00004 2.07598 R34 2.06672 -0.00007 0.00000 -0.00018 -0.00018 2.06654 A1 2.22592 0.00009 0.00000 0.00048 0.00048 2.22640 A2 2.04790 -0.00004 0.00000 -0.00018 -0.00018 2.04772 A3 2.00813 -0.00006 0.00000 -0.00029 -0.00029 2.00783 A4 2.25101 0.00011 0.00000 0.00029 0.00029 2.25130 A5 2.03681 0.00003 0.00000 -0.00054 -0.00054 2.03627 A6 1.99235 -0.00003 0.00000 0.00014 0.00014 1.99250 A7 1.91257 0.00008 0.00000 0.00096 0.00096 1.91354 A8 1.92511 0.00033 -0.00001 -0.00033 -0.00033 1.92478 A9 1.94992 -0.00040 0.00000 -0.00055 -0.00056 1.94937 A10 1.85246 0.00111 -0.00003 0.00013 0.00011 1.85257 A11 1.88777 -0.00112 0.00002 -0.00043 -0.00041 1.88736 A12 1.93299 0.00005 0.00001 0.00026 0.00027 1.93327 A13 1.93631 0.00000 0.00000 0.00000 0.00000 1.93632 A14 1.94713 -0.00005 0.00000 -0.00029 -0.00030 1.94684 A15 1.94489 0.00003 0.00000 0.00015 0.00015 1.94504 A16 1.88360 0.00001 0.00000 -0.00009 -0.00009 1.88351 A17 1.87025 -0.00001 0.00000 0.00004 0.00004 1.87029 A18 1.87836 0.00002 0.00000 0.00021 0.00020 1.87856 A19 1.90958 0.00000 0.00000 -0.00003 -0.00002 1.90956 A20 1.94197 -0.00001 -0.00002 -0.00051 -0.00053 1.94145 A21 1.89346 0.00001 0.00000 0.00031 0.00031 1.89377 A22 1.90038 -0.00001 0.00001 -0.00025 -0.00024 1.90014 A23 1.92054 -0.00001 0.00000 -0.00025 -0.00025 1.92029 A24 1.89792 0.00002 0.00000 0.00073 0.00074 1.89866 A25 1.94084 0.00002 0.00000 -0.00005 -0.00005 1.94079 A26 1.92153 0.00003 0.00000 0.00016 0.00016 1.92169 A27 1.96650 0.00001 0.00000 0.00023 0.00023 1.96672 A28 1.87635 -0.00004 0.00000 -0.00036 -0.00036 1.87599 A29 1.87842 0.00000 0.00000 0.00007 0.00007 1.87849 A30 1.87668 -0.00002 0.00000 -0.00007 -0.00007 1.87661 A31 1.92192 0.00001 0.00001 0.00033 0.00033 1.92225 A32 1.96081 -0.00001 0.00000 0.00026 0.00026 1.96107 A33 1.93752 -0.00001 0.00000 -0.00066 -0.00066 1.93686 A34 1.87546 0.00000 0.00000 0.00015 0.00015 1.87560 A35 1.88459 -0.00001 0.00000 -0.00011 -0.00011 1.88449 A36 1.88072 0.00001 0.00000 0.00003 0.00003 1.88075 A37 2.10277 0.00002 0.00000 0.00034 0.00034 2.10310 A38 2.13408 -0.00003 0.00000 -0.00037 -0.00037 2.13370 A39 2.04632 0.00001 0.00000 0.00004 0.00004 2.04635 A40 2.12258 -0.00001 0.00000 -0.00004 -0.00004 2.12254 A41 2.09158 -0.00002 0.00000 -0.00014 -0.00014 2.09144 A42 2.06902 0.00003 0.00000 0.00018 0.00018 2.06920 A43 2.09357 0.00000 0.00000 0.00003 0.00003 2.09360 A44 2.09380 0.00003 0.00000 0.00020 0.00020 2.09399 A45 2.09582 -0.00003 0.00000 -0.00022 -0.00022 2.09559 A46 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A47 2.09753 -0.00002 0.00000 -0.00014 -0.00014 2.09739 A48 2.09794 0.00002 0.00000 0.00012 0.00012 2.09806 A49 2.09491 -0.00001 0.00000 -0.00006 -0.00006 2.09485 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09265 0.00001 0.00000 0.00006 0.00006 2.09271 A52 2.12128 0.00000 0.00000 0.00001 0.00001 2.12129 A53 2.08974 0.00000 0.00000 0.00002 0.00002 2.08976 A54 2.07216 -0.00001 0.00000 -0.00003 -0.00003 2.07213 A55 1.93225 -0.00002 0.00000 -0.00021 -0.00021 1.93204 A56 1.94377 -0.00002 0.00000 -0.00001 -0.00002 1.94375 A57 1.96552 0.00001 0.00000 0.00005 0.00005 1.96557 A58 1.85796 0.00002 0.00000 0.00007 0.00007 1.85803 A59 1.88281 0.00000 0.00000 -0.00010 -0.00010 1.88270 A60 1.87690 0.00002 0.00000 0.00022 0.00022 1.87712 D1 0.10467 -0.00078 -0.00001 0.00154 0.00153 0.10620 D2 -3.12580 0.00085 -0.00004 0.00000 -0.00004 -3.12584 D3 -3.09332 -0.00078 0.00002 0.00169 0.00171 -3.09162 D4 -0.04060 0.00085 -0.00002 0.00015 0.00014 -0.04046 D5 2.12768 0.00000 0.00002 0.00148 0.00150 2.12919 D6 -2.09191 0.00000 0.00002 0.00142 0.00144 -2.09048 D7 0.01820 0.00002 0.00001 0.00173 0.00175 0.01995 D8 -0.95861 0.00000 -0.00001 0.00133 0.00133 -0.95728 D9 1.10498 0.00000 -0.00001 0.00127 0.00126 1.10624 D10 -3.06809 0.00002 -0.00001 0.00158 0.00157 -3.06652 D11 -0.61087 0.00325 0.00000 0.00000 0.00000 -0.61087 D12 -2.64413 0.00166 0.00004 -0.00054 -0.00050 -2.64464 D13 1.48103 0.00164 0.00003 -0.00025 -0.00022 1.48081 D14 2.61773 0.00165 0.00003 0.00153 0.00157 2.61930 D15 0.58447 0.00006 0.00007 0.00099 0.00106 0.58553 D16 -1.57355 0.00004 0.00006 0.00128 0.00134 -1.57221 D17 1.03350 0.00040 -0.00001 0.00198 0.00197 1.03548 D18 3.13430 0.00038 -0.00001 0.00167 0.00166 3.13596 D19 -1.04889 0.00039 -0.00001 0.00183 0.00182 -1.04707 D20 -1.03688 -0.00052 0.00001 0.00093 0.00094 -1.03594 D21 1.06391 -0.00053 0.00002 0.00061 0.00063 1.06454 D22 -3.11928 -0.00052 0.00001 0.00078 0.00079 -3.11849 D23 -3.08188 0.00016 -0.00001 0.00123 0.00122 -3.08066 D24 -0.98109 0.00014 0.00000 0.00091 0.00091 -0.98018 D25 1.11891 0.00015 -0.00001 0.00108 0.00107 1.11998 D26 1.04545 0.00036 -0.00003 0.00131 0.00128 1.04673 D27 -1.05517 0.00037 -0.00003 0.00196 0.00193 -1.05324 D28 3.14088 0.00035 -0.00003 0.00117 0.00114 -3.14116 D29 -3.13130 -0.00053 -0.00002 0.00188 0.00186 -3.12944 D30 1.05126 -0.00051 -0.00002 0.00253 0.00251 1.05377 D31 -1.03587 -0.00054 -0.00002 0.00174 0.00173 -1.03415 D32 -1.10811 0.00018 -0.00003 0.00194 0.00190 -1.10621 D33 3.07445 0.00019 -0.00003 0.00259 0.00256 3.07701 D34 0.98732 0.00017 -0.00003 0.00180 0.00177 0.98909 D35 3.13152 0.00002 -0.00001 0.00245 0.00244 3.13396 D36 -1.07394 0.00000 -0.00001 0.00207 0.00206 -1.07188 D37 1.02086 0.00001 -0.00001 0.00224 0.00223 1.02309 D38 -1.02583 0.00001 -0.00002 0.00165 0.00163 -1.02420 D39 1.05191 -0.00001 -0.00002 0.00127 0.00124 1.05315 D40 -3.13648 -0.00001 -0.00002 0.00144 0.00141 -3.13507 D41 1.05276 0.00002 -0.00002 0.00225 0.00223 1.05499 D42 3.13049 0.00000 -0.00002 0.00186 0.00185 3.13234 D43 -1.05790 0.00000 -0.00002 0.00203 0.00201 -1.05588 D44 3.12208 -0.00002 0.00000 0.00028 0.00027 3.12235 D45 -1.07136 -0.00001 0.00000 0.00086 0.00086 -1.07050 D46 1.03593 -0.00001 -0.00001 0.00062 0.00061 1.03654 D47 1.01603 0.00000 0.00000 0.00079 0.00079 1.01683 D48 3.10578 0.00000 0.00000 0.00138 0.00137 3.10716 D49 -1.07011 0.00000 -0.00001 0.00113 0.00113 -1.06899 D50 -1.07662 0.00001 -0.00001 0.00081 0.00080 -1.07582 D51 1.01312 0.00001 0.00000 0.00139 0.00139 1.01451 D52 3.12041 0.00001 -0.00001 0.00115 0.00114 3.12155 D53 1.17573 0.00001 -0.00001 0.00473 0.00472 1.18045 D54 -1.95843 0.00001 -0.00001 0.00480 0.00480 -1.95364 D55 -3.01887 0.00000 0.00000 0.00473 0.00473 -3.01414 D56 0.13015 0.00000 0.00000 0.00481 0.00481 0.13496 D57 -0.93878 0.00000 0.00001 0.00473 0.00474 -0.93404 D58 2.21024 0.00000 0.00001 0.00480 0.00481 2.21505 D59 -3.13403 0.00000 0.00000 0.00011 0.00011 -3.13392 D60 0.00975 -0.00001 0.00000 -0.00024 -0.00024 0.00951 D61 0.00050 0.00000 0.00000 0.00004 0.00004 0.00054 D62 -3.13890 -0.00001 0.00000 -0.00032 -0.00031 -3.13922 D63 3.13529 0.00000 0.00000 -0.00018 -0.00018 3.13511 D64 -0.00889 0.00000 0.00000 -0.00014 -0.00014 -0.00903 D65 0.00090 0.00000 0.00000 -0.00011 -0.00011 0.00079 D66 3.13990 0.00000 0.00000 -0.00007 -0.00007 3.13983 D67 -0.00131 0.00000 0.00000 0.00006 0.00006 -0.00125 D68 -3.14081 -0.00001 0.00000 -0.00029 -0.00029 -3.14110 D69 3.13812 0.00001 0.00000 0.00041 0.00041 3.13853 D70 -0.00138 0.00000 0.00000 0.00006 0.00006 -0.00132 D71 0.00073 0.00000 0.00000 -0.00010 -0.00010 0.00063 D72 -3.14003 0.00000 0.00000 -0.00008 -0.00008 -3.14011 D73 3.14022 0.00001 0.00000 0.00026 0.00026 3.14048 D74 -0.00054 0.00001 0.00000 0.00028 0.00028 -0.00026 D75 0.00064 0.00000 0.00000 0.00003 0.00003 0.00067 D76 -3.14030 0.00000 0.00000 0.00019 0.00019 -3.14011 D77 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D78 0.00046 0.00000 0.00000 0.00017 0.00017 0.00063 D79 -0.00148 0.00000 0.00000 0.00008 0.00008 -0.00140 D80 -3.14051 0.00000 0.00000 0.00004 0.00004 -3.14047 D81 3.13946 0.00000 0.00000 -0.00009 -0.00009 3.13937 D82 0.00043 0.00000 0.00000 -0.00012 -0.00012 0.00031 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011578 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-6.402651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083889 0.453780 -0.047509 2 6 0 0.774172 -0.268184 0.848018 3 6 0 1.848169 0.184188 1.807923 4 1 0 2.452496 0.975443 1.340317 5 6 0 2.822606 -0.979781 2.110080 6 1 0 3.298938 -1.341347 1.190119 7 1 0 3.614414 -0.672254 2.800945 8 1 0 2.300648 -1.833038 2.561302 9 14 0 1.097418 0.886542 3.436503 10 6 0 0.064805 -0.456377 4.284065 11 1 0 -0.371163 -0.089239 5.220725 12 1 0 -0.762665 -0.762401 3.633262 13 1 0 0.648993 -1.353521 4.519044 14 6 0 -0.009047 2.383383 3.091797 15 1 0 -0.442002 2.756311 4.027718 16 1 0 0.541433 3.211492 2.631135 17 1 0 -0.832828 2.115878 2.421306 18 6 0 2.518924 1.425996 4.571238 19 6 0 3.333723 2.521386 4.224895 20 6 0 4.390726 2.932330 5.037424 21 6 0 4.660424 2.252980 6.227498 22 6 0 3.868416 1.164760 6.594977 23 6 0 2.813200 0.759513 5.774358 24 1 0 2.208772 -0.090747 6.081790 25 1 0 4.070974 0.631408 7.520604 26 1 0 5.482303 2.571032 6.863982 27 1 0 5.002642 3.782027 4.744462 28 1 0 3.141967 3.069183 3.303541 29 6 0 0.291356 1.896229 -0.417686 30 1 0 0.492201 1.996095 -1.493253 31 1 0 -0.606083 2.495408 -0.211719 32 1 0 1.124527 2.353596 0.123168 33 1 0 -0.690021 -0.062180 -0.616888 34 1 0 0.480260 -1.313247 0.966321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341526 0.000000 3 C 2.574488 1.509811 0.000000 4 H 2.794368 2.146099 1.099977 0.000000 5 C 3.769729 2.509034 1.547789 2.133640 0.000000 6 H 3.884681 2.764626 2.194007 2.471141 1.097246 7 H 4.673997 3.470471 2.199819 2.489657 1.094910 8 H 4.116971 2.777451 2.200344 3.066174 1.097309 9 Si 3.654157 2.852741 1.925929 2.497627 2.866851 10 C 4.426203 3.513550 3.118011 4.051768 3.550440 11 H 5.315659 4.523757 4.080125 4.915706 4.546354 12 H 3.967848 3.219270 3.323304 4.314506 3.901475 13 H 4.943590 3.830150 3.339574 4.333706 3.266096 14 C 3.686088 3.560728 3.151832 3.333043 4.504764 15 H 4.710168 4.553805 4.097340 4.332636 5.319153 16 H 3.871621 3.916863 3.398501 3.212209 4.800210 17 H 3.114159 3.277413 3.360865 3.641769 4.800226 18 C 5.311066 4.447108 3.102888 3.262861 3.455038 19 C 5.752378 5.073096 3.675748 3.389291 4.122118 20 C 7.109754 6.393269 4.944347 4.610287 5.131565 21 C 7.972296 7.099157 5.632169 5.512856 5.548104 22 C 7.677939 6.682455 5.287609 5.445376 5.080067 23 C 6.437138 5.429790 4.122486 4.453926 4.056127 24 H 6.509988 5.429726 4.297856 4.865977 4.116024 25 H 8.555976 7.496771 6.146185 6.397951 5.781706 26 H 9.021881 8.149814 6.668410 6.498962 6.502449 27 H 7.631143 7.033239 5.614126 5.095916 5.862367 28 H 5.236574 4.772218 3.497711 2.951841 4.233256 29 C 1.503573 2.553390 3.210621 2.934101 4.590018 30 H 2.153051 3.269254 4.002427 3.593551 5.222130 31 H 2.161312 3.265822 3.929892 3.751535 5.405886 32 H 2.172868 2.742606 2.840490 2.268096 4.235882 33 H 1.090571 2.081406 3.518922 3.844831 4.540583 34 H 2.075414 1.092033 2.195855 3.044288 2.627921 6 7 8 9 10 6 H 0.000000 7 H 1.772560 0.000000 8 H 1.765923 1.769415 0.000000 9 Si 3.854402 3.028043 3.099976 0.000000 10 C 4.562377 3.853047 3.140398 1.894222 0.000000 11 H 5.593138 4.698943 4.153545 2.508451 1.096445 12 H 4.775013 4.456422 3.417492 2.493518 1.096313 13 H 4.254891 3.494240 2.605888 2.528015 1.096065 14 C 5.332237 4.748787 4.836767 1.893045 3.080777 15 H 6.231966 5.451104 5.543882 2.493067 3.262503 16 H 5.514408 4.955353 5.342938 2.522525 4.051248 17 H 5.526275 5.262676 5.043035 2.503545 3.300319 18 C 4.438307 2.955789 3.835204 1.897186 3.106202 19 C 4.912411 3.507956 4.774494 2.880164 4.422262 20 C 5.853039 4.312485 5.762668 4.194530 5.546574 21 C 6.336246 4.625191 5.975373 4.727771 5.677787 22 C 5.984761 4.223010 5.264525 4.210914 4.736650 23 C 5.066043 3.396039 4.160259 2.902691 3.354555 24 H 5.165356 3.616341 3.929103 3.031129 2.821719 25 H 6.675540 4.917638 5.813968 5.058360 5.263825 26 H 7.229558 5.524145 6.930499 5.814838 6.720897 27 H 6.464125 5.054211 6.602720 5.034419 6.523670 28 H 4.893257 3.804492 5.028967 2.993624 4.781206 29 C 4.702391 5.291446 5.178711 4.064970 5.262370 30 H 5.120232 5.942090 5.862777 5.089194 6.290841 31 H 5.651108 6.076415 5.905436 4.335884 5.419889 32 H 4.418036 4.746134 4.985544 3.623696 5.131473 33 H 4.562164 5.530093 4.709663 4.530451 4.974383 34 H 2.827688 3.687769 2.475471 3.364781 3.451703 11 12 13 14 15 11 H 0.000000 12 H 1.768180 0.000000 13 H 1.769600 1.768279 0.000000 14 C 3.282883 3.279798 4.053949 0.000000 15 H 3.086331 3.555243 4.280466 1.096573 0.000000 16 H 4.293441 4.300785 4.941165 1.095903 1.767705 17 H 3.593386 3.123820 4.316599 1.095322 1.772979 18 C 3.327217 4.054344 3.350386 3.081554 3.291236 19 C 4.640391 5.283341 4.723263 3.532290 3.788162 20 C 5.642613 6.494625 5.712952 4.841985 4.940218 21 C 5.640607 6.725510 5.658379 5.626152 5.579169 22 C 4.629807 5.825171 4.584313 5.365820 5.263417 23 C 3.341715 4.437041 3.274832 4.218787 4.199321 24 H 2.719835 3.908433 2.543558 4.469910 4.399040 25 H 5.053846 6.357531 4.965810 6.271389 6.089534 26 H 6.636295 7.781321 6.652950 6.664797 6.570853 27 H 6.640129 7.424645 6.736389 5.459353 5.586589 28 H 5.098364 5.480503 5.220411 3.231726 3.669763 29 C 6.014374 4.958775 5.921155 3.555846 4.586848 30 H 7.083186 5.955262 6.884201 4.628599 5.650821 31 H 6.020552 5.041995 6.226523 3.358902 4.250626 32 H 5.847189 5.058822 5.769971 3.177835 4.226310 33 H 5.846377 4.308057 5.462445 4.494312 5.438544 34 H 4.508112 2.993471 3.556956 4.292102 5.175328 16 17 18 19 20 16 H 0.000000 17 H 1.770025 0.000000 18 C 3.295826 4.041334 0.000000 19 C 3.288343 4.558236 1.408450 0.000000 20 C 4.548101 5.898829 2.447451 1.395111 0.000000 21 C 5.551456 6.684437 2.830746 2.417146 1.396613 22 C 5.565067 6.358132 2.446404 2.782736 2.413107 23 C 4.588353 5.135777 1.406519 2.403327 2.784384 24 H 5.058836 5.245919 2.162977 3.396589 3.871772 25 H 6.559070 7.228676 3.426221 3.870046 3.400392 26 H 6.537536 7.734688 3.917831 3.403474 2.158330 27 H 4.969311 6.498139 3.427790 2.155100 1.087314 28 H 2.689825 4.181641 2.166865 1.088919 2.141140 29 C 3.329830 3.061358 5.483844 5.585730 6.901926 30 H 4.300022 4.134468 6.419554 6.406824 7.663210 31 H 3.148236 2.669884 5.812572 5.933489 7.260338 32 H 2.714015 3.028066 4.752905 4.661852 5.928988 33 H 4.773160 3.740983 6.279223 6.805012 8.170210 34 H 4.821681 3.949694 4.965383 5.784892 7.063325 21 22 23 24 25 21 C 0.000000 22 C 1.395185 0.000000 23 C 2.418267 1.396825 0.000000 24 H 3.394832 2.143380 1.087561 0.000000 25 H 2.156170 1.087327 2.155871 2.461603 0.000000 26 H 1.087085 2.157451 3.404848 4.291025 2.486995 27 H 2.157427 3.400141 3.871683 4.959086 4.301322 28 H 3.394322 3.871448 3.398176 4.309835 4.958772 29 C 7.960810 7.906191 6.781831 7.061710 8.882665 30 H 8.777817 8.803943 7.728800 8.042562 9.793855 31 H 8.322162 8.253659 7.109005 7.363414 9.227035 32 H 7.055178 7.129275 6.109719 6.531123 8.146750 33 H 8.990709 8.619497 7.334559 7.299048 9.453407 34 H 7.607347 7.021531 5.732030 5.536270 7.722275 26 27 28 29 30 26 H 0.000000 27 H 2.487759 0.000000 28 H 4.289763 2.458965 0.000000 29 C 8.967942 7.238800 4.832115 0.000000 30 H 9.750643 7.902071 5.584086 1.098706 0.000000 31 H 9.334865 7.594532 5.170508 1.098561 1.760076 32 H 8.029698 6.199722 3.833654 1.093564 1.772135 33 H 10.049617 8.713691 6.313425 2.199578 2.530249 34 H 8.653928 7.790257 5.634978 3.500270 4.123274 31 32 33 34 31 H 0.000000 32 H 1.768409 0.000000 33 H 2.590842 3.110665 0.000000 34 H 4.132042 3.817292 2.332654 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0770220 0.3410638 0.3267331 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.2991353923 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000353 0.000315 0.000091 Rot= 1.000000 -0.000031 -0.000008 -0.000058 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) = -796.940326744 A.U. after 8 cycles NFock= 8 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 0.002921908 -0.000804633 -0.002896811 2 6 -0.005202725 0.001981509 0.004891516 3 6 0.004885115 -0.004086313 -0.003555143 4 1 -0.002623533 0.002907853 0.001553092 5 6 0.000000308 -0.000008627 -0.000011417 6 1 0.000001862 0.000006581 -0.000000168 7 1 0.000009444 0.000003202 0.000004053 8 1 0.000005312 0.000005946 -0.000006134 9 14 -0.000010695 0.000006970 0.000002861 10 6 0.000031274 0.000015216 -0.000005694 11 1 -0.000005925 -0.000009176 -0.000001387 12 1 -0.000005166 -0.000009112 0.000004113 13 1 -0.000004021 -0.000008363 -0.000002665 14 6 -0.000020930 -0.000013233 0.000009437 15 1 0.000002173 -0.000002986 0.000004107 16 1 0.000003423 0.000001339 0.000002758 17 1 0.000002853 0.000006457 0.000010680 18 6 0.000000239 -0.000000002 0.000010465 19 6 0.000009941 0.000008802 0.000001963 20 6 -0.000008225 0.000000745 -0.000010229 21 6 -0.000004438 -0.000002313 0.000005230 22 6 0.000004059 -0.000002169 -0.000000150 23 6 -0.000006411 0.000001921 -0.000003637 24 1 0.000003277 -0.000004086 -0.000002563 25 1 0.000000534 -0.000001249 -0.000002518 26 1 -0.000000252 0.000005679 -0.000002954 27 1 0.000000831 0.000002976 0.000007305 28 1 -0.000004888 0.000002694 -0.000000710 29 6 -0.000006787 0.000009424 -0.000009819 30 1 -0.000002948 -0.000002000 0.000004085 31 1 0.000001788 -0.000006719 0.000004894 32 1 0.000009241 -0.000004754 -0.000004059 33 1 -0.000002045 -0.000000732 -0.000000470 34 1 0.000015406 -0.000000849 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202725 RMS 0.001185925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258913 RMS 0.000391491 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= -6.88D-07 DEPred=-6.40D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.60D-02 DXMaxT set to 4.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00045 0.00116 0.00161 0.00223 0.00301 Eigenvalues --- 0.00360 0.01211 0.01341 0.01859 0.02016 Eigenvalues --- 0.02052 0.02143 0.02186 0.02302 0.02412 Eigenvalues --- 0.02430 0.02511 0.02605 0.02909 0.03038 Eigenvalues --- 0.03176 0.03648 0.03953 0.04421 0.04645 Eigenvalues --- 0.04782 0.05104 0.05307 0.05455 0.05568 Eigenvalues --- 0.06819 0.06855 0.08267 0.08787 0.11380 Eigenvalues --- 0.12231 0.12831 0.12941 0.13141 0.13295 Eigenvalues --- 0.13750 0.13863 0.14283 0.14479 0.14693 Eigenvalues --- 0.14928 0.15032 0.15605 0.15892 0.15968 Eigenvalues --- 0.16016 0.16253 0.16484 0.16800 0.16959 Eigenvalues --- 0.17292 0.18857 0.19667 0.19863 0.19997 Eigenvalues --- 0.20151 0.21760 0.21972 0.23322 0.27286 Eigenvalues --- 0.29290 0.32502 0.33141 0.33463 0.33812 Eigenvalues --- 0.33880 0.33911 0.34058 0.34108 0.34131 Eigenvalues --- 0.34284 0.34376 0.34422 0.34562 0.34703 Eigenvalues --- 0.34752 0.35043 0.35097 0.35133 0.35146 Eigenvalues --- 0.35159 0.35214 0.35307 0.36795 0.41562 Eigenvalues --- 0.41746 0.45556 0.45807 0.46745 0.60665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.76961980D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07827 -0.07827 Iteration 1 RMS(Cart)= 0.00296554 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 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 2.53512 -0.00001 0.00000 -0.00001 -0.00002 2.53510 R2 2.84134 0.00000 -0.00002 0.00000 -0.00002 2.84132 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85313 -0.00001 0.00002 -0.00004 -0.00002 2.85311 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.07866 -0.00001 0.00000 -0.00004 -0.00004 2.07862 R7 2.92490 0.00000 0.00000 0.00003 0.00003 2.92493 R8 3.63948 0.00003 0.00000 0.00009 0.00009 3.63957 R9 2.07349 0.00000 0.00000 -0.00001 -0.00001 2.07349 R10 2.06908 0.00001 0.00001 0.00003 0.00004 2.06912 R11 2.07361 -0.00001 0.00000 -0.00002 -0.00002 2.07359 R12 3.57956 -0.00001 -0.00001 -0.00001 -0.00002 3.57954 R13 3.57734 0.00000 0.00001 -0.00001 0.00000 3.57734 R14 3.58516 0.00000 0.00000 0.00004 0.00004 3.58520 R15 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R16 2.07173 0.00000 0.00000 0.00002 0.00002 2.07175 R17 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R18 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R19 2.07096 0.00000 0.00000 0.00002 0.00002 2.07098 R20 2.06986 -0.00001 0.00000 -0.00003 -0.00003 2.06983 R21 2.66159 0.00001 -0.00001 0.00002 0.00001 2.66160 R22 2.65794 -0.00001 0.00000 -0.00001 -0.00001 2.65793 R23 2.63638 -0.00001 0.00000 -0.00001 -0.00002 2.63636 R24 2.05776 0.00000 -0.00001 0.00000 -0.00001 2.05775 R25 2.63922 0.00000 0.00000 0.00001 0.00001 2.63923 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 0.00000 0.00000 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63962 0.00000 0.00000 0.00000 0.00000 2.63961 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 2.07625 0.00000 0.00000 -0.00003 -0.00003 2.07622 R33 2.07598 -0.00001 0.00000 -0.00001 -0.00001 2.07597 R34 2.06654 0.00000 -0.00001 0.00004 0.00002 2.06656 A1 2.22640 -0.00001 0.00004 -0.00009 -0.00005 2.22635 A2 2.04772 0.00000 -0.00001 0.00002 0.00001 2.04773 A3 2.00783 0.00000 -0.00002 0.00007 0.00005 2.00788 A4 2.25130 0.00006 0.00002 0.00001 0.00003 2.25133 A5 2.03627 0.00011 -0.00004 0.00005 0.00001 2.03628 A6 1.99250 -0.00006 0.00001 -0.00006 -0.00005 1.99245 A7 1.91354 0.00001 0.00008 0.00001 0.00008 1.91362 A8 1.92478 0.00039 -0.00003 -0.00001 -0.00004 1.92474 A9 1.94937 -0.00035 -0.00004 -0.00003 -0.00007 1.94929 A10 1.85257 0.00112 0.00001 -0.00013 -0.00012 1.85245 A11 1.88736 -0.00108 -0.00003 0.00009 0.00006 1.88742 A12 1.93327 -0.00003 0.00002 0.00008 0.00010 1.93336 A13 1.93632 0.00000 0.00000 -0.00005 -0.00005 1.93627 A14 1.94684 0.00000 -0.00002 0.00004 0.00002 1.94686 A15 1.94504 0.00000 0.00001 0.00002 0.00003 1.94507 A16 1.88351 0.00000 -0.00001 -0.00003 -0.00004 1.88347 A17 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A18 1.87856 0.00000 0.00002 0.00002 0.00003 1.87860 A19 1.90956 -0.00002 0.00000 -0.00014 -0.00015 1.90941 A20 1.94145 0.00003 -0.00004 0.00022 0.00017 1.94162 A21 1.89377 0.00000 0.00002 0.00019 0.00021 1.89398 A22 1.90014 0.00000 -0.00002 -0.00004 -0.00006 1.90008 A23 1.92029 0.00001 -0.00002 -0.00009 -0.00011 1.92018 A24 1.89866 -0.00001 0.00006 -0.00013 -0.00007 1.89859 A25 1.94079 0.00001 0.00000 0.00000 0.00000 1.94079 A26 1.92169 0.00001 0.00001 0.00003 0.00005 1.92174 A27 1.96672 0.00001 0.00002 0.00014 0.00016 1.96689 A28 1.87599 -0.00001 -0.00003 -0.00007 -0.00010 1.87589 A29 1.87849 -0.00001 0.00001 -0.00001 0.00000 1.87848 A30 1.87661 -0.00001 -0.00001 -0.00012 -0.00012 1.87649 A31 1.92225 -0.00001 0.00003 -0.00009 -0.00007 1.92218 A32 1.96107 -0.00001 0.00002 0.00004 0.00006 1.96112 A33 1.93686 0.00001 -0.00005 0.00012 0.00006 1.93693 A34 1.87560 0.00000 0.00001 -0.00001 0.00000 1.87560 A35 1.88449 0.00000 -0.00001 0.00002 0.00001 1.88450 A36 1.88075 0.00000 0.00000 -0.00006 -0.00006 1.88069 A37 2.10310 0.00001 0.00003 0.00015 0.00018 2.10328 A38 2.13370 -0.00001 -0.00003 -0.00015 -0.00018 2.13353 A39 2.04635 0.00000 0.00000 0.00000 0.00000 2.04636 A40 2.12254 0.00000 0.00000 -0.00001 -0.00002 2.12253 A41 2.09144 0.00000 -0.00001 0.00000 -0.00001 2.09143 A42 2.06920 0.00000 0.00001 0.00001 0.00003 2.06923 A43 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A44 2.09399 0.00001 0.00002 0.00005 0.00006 2.09406 A45 2.09559 -0.00001 -0.00002 -0.00006 -0.00007 2.09552 A46 2.08774 0.00000 0.00000 0.00000 0.00001 2.08774 A47 2.09739 -0.00001 -0.00001 -0.00005 -0.00006 2.09733 A48 2.09806 0.00000 0.00001 0.00004 0.00005 2.09811 A49 2.09485 0.00000 0.00000 -0.00001 -0.00002 2.09483 A50 2.09562 0.00000 0.00000 0.00002 0.00002 2.09565 A51 2.09271 0.00000 0.00000 -0.00001 0.00000 2.09271 A52 2.12129 0.00000 0.00000 0.00001 0.00001 2.12131 A53 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A54 2.07213 0.00000 0.00000 -0.00001 -0.00001 2.07211 A55 1.93204 0.00000 -0.00002 -0.00004 -0.00005 1.93199 A56 1.94375 0.00000 0.00000 0.00007 0.00007 1.94382 A57 1.96557 -0.00001 0.00000 -0.00007 -0.00006 1.96550 A58 1.85803 0.00001 0.00001 0.00004 0.00005 1.85808 A59 1.88270 0.00000 -0.00001 -0.00003 -0.00004 1.88267 A60 1.87712 0.00001 0.00002 0.00003 0.00005 1.87717 D1 0.10620 -0.00081 0.00012 0.00017 0.00029 0.10648 D2 -3.12584 0.00085 0.00000 0.00015 0.00015 -3.12569 D3 -3.09162 -0.00082 0.00013 0.00017 0.00030 -3.09131 D4 -0.04046 0.00084 0.00001 0.00016 0.00017 -0.04030 D5 2.12919 0.00000 0.00012 0.00165 0.00176 2.13095 D6 -2.09048 0.00000 0.00011 0.00172 0.00183 -2.08864 D7 0.01995 0.00001 0.00014 0.00176 0.00189 0.02184 D8 -0.95728 0.00000 0.00010 0.00164 0.00175 -0.95553 D9 1.10624 0.00001 0.00010 0.00172 0.00182 1.10806 D10 -3.06652 0.00001 0.00012 0.00175 0.00188 -3.06464 D11 -0.61087 0.00326 0.00000 0.00000 0.00000 -0.61087 D12 -2.64464 0.00167 -0.00004 0.00017 0.00013 -2.64451 D13 1.48081 0.00168 -0.00002 0.00010 0.00008 1.48089 D14 2.61930 0.00163 0.00012 0.00001 0.00014 2.61944 D15 0.58553 0.00004 0.00008 0.00018 0.00026 0.58579 D16 -1.57221 0.00005 0.00011 0.00011 0.00022 -1.57199 D17 1.03548 0.00036 0.00015 0.00044 0.00059 1.03607 D18 3.13596 0.00036 0.00013 0.00039 0.00052 3.13648 D19 -1.04707 0.00036 0.00014 0.00045 0.00060 -1.04647 D20 -1.03594 -0.00051 0.00007 0.00051 0.00059 -1.03535 D21 1.06454 -0.00051 0.00005 0.00047 0.00052 1.06506 D22 -3.11849 -0.00051 0.00006 0.00053 0.00059 -3.11789 D23 -3.08066 0.00016 0.00010 0.00044 0.00054 -3.08012 D24 -0.98018 0.00015 0.00007 0.00040 0.00047 -0.97971 D25 1.11998 0.00016 0.00008 0.00046 0.00054 1.12052 D26 1.04673 0.00038 0.00010 -0.00009 0.00001 1.04674 D27 -1.05324 0.00038 0.00015 -0.00008 0.00007 -1.05317 D28 -3.14116 0.00038 0.00009 -0.00017 -0.00008 -3.14125 D29 -3.12944 -0.00054 0.00015 -0.00004 0.00010 -3.12934 D30 1.05377 -0.00054 0.00020 -0.00003 0.00016 1.05394 D31 -1.03415 -0.00054 0.00014 -0.00012 0.00001 -1.03414 D32 -1.10621 0.00016 0.00015 -0.00011 0.00004 -1.10616 D33 3.07701 0.00015 0.00020 -0.00010 0.00010 3.07711 D34 0.98909 0.00016 0.00014 -0.00019 -0.00005 0.98904 D35 3.13396 -0.00001 0.00019 -0.00099 -0.00080 3.13316 D36 -1.07188 -0.00001 0.00016 -0.00106 -0.00089 -1.07277 D37 1.02309 -0.00001 0.00017 -0.00108 -0.00091 1.02218 D38 -1.02420 0.00001 0.00013 -0.00084 -0.00071 -1.02491 D39 1.05315 0.00001 0.00010 -0.00091 -0.00081 1.05234 D40 -3.13507 0.00001 0.00011 -0.00093 -0.00082 -3.13589 D41 1.05499 0.00000 0.00017 -0.00108 -0.00090 1.05409 D42 3.13234 0.00000 0.00014 -0.00114 -0.00100 3.13134 D43 -1.05588 0.00000 0.00016 -0.00117 -0.00101 -1.05689 D44 3.12235 0.00000 0.00002 0.00054 0.00056 3.12292 D45 -1.07050 -0.00001 0.00007 0.00049 0.00055 -1.06995 D46 1.03654 0.00000 0.00005 0.00051 0.00056 1.03710 D47 1.01683 0.00000 0.00006 0.00061 0.00068 1.01750 D48 3.10716 0.00000 0.00011 0.00056 0.00066 3.10782 D49 -1.06899 0.00000 0.00009 0.00058 0.00067 -1.06832 D50 -1.07582 0.00001 0.00006 0.00082 0.00088 -1.07494 D51 1.01451 0.00000 0.00011 0.00076 0.00087 1.01539 D52 3.12155 0.00000 0.00009 0.00079 0.00088 3.12243 D53 1.18045 0.00001 0.00037 0.00405 0.00442 1.18487 D54 -1.95364 0.00001 0.00038 0.00423 0.00461 -1.94903 D55 -3.01414 0.00000 0.00037 0.00393 0.00430 -3.00983 D56 0.13496 0.00000 0.00038 0.00412 0.00450 0.13946 D57 -0.93404 -0.00001 0.00037 0.00375 0.00412 -0.92992 D58 2.21505 -0.00001 0.00038 0.00394 0.00431 2.21937 D59 -3.13392 0.00000 0.00001 0.00014 0.00015 -3.13377 D60 0.00951 0.00000 -0.00002 0.00024 0.00022 0.00973 D61 0.00054 0.00000 0.00000 -0.00004 -0.00004 0.00050 D62 -3.13922 0.00000 -0.00002 0.00006 0.00003 -3.13918 D63 3.13511 0.00000 -0.00001 -0.00020 -0.00021 3.13490 D64 -0.00903 0.00000 -0.00001 -0.00016 -0.00017 -0.00921 D65 0.00079 0.00000 -0.00001 -0.00001 -0.00002 0.00077 D66 3.13983 0.00000 -0.00001 0.00002 0.00001 3.13985 D67 -0.00125 0.00000 0.00000 0.00004 0.00005 -0.00121 D68 -3.14110 0.00000 -0.00002 0.00008 0.00006 -3.14104 D69 3.13853 0.00000 0.00003 -0.00006 -0.00003 3.13850 D70 -0.00132 0.00000 0.00000 -0.00002 -0.00001 -0.00133 D71 0.00063 0.00000 -0.00001 0.00002 0.00001 0.00065 D72 -3.14011 0.00000 -0.00001 0.00004 0.00003 -3.14008 D73 3.14048 0.00000 0.00002 -0.00002 0.00000 3.14048 D74 -0.00026 0.00000 0.00002 -0.00001 0.00001 -0.00025 D75 0.00067 0.00000 0.00000 -0.00008 -0.00007 0.00059 D76 -3.14011 0.00000 0.00002 0.00000 0.00002 -3.14009 D77 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D78 0.00063 0.00000 0.00001 -0.00001 0.00000 0.00064 D79 -0.00140 0.00000 0.00001 0.00007 0.00008 -0.00132 D80 -3.14047 0.00000 0.00000 0.00004 0.00004 -3.14043 D81 3.13937 0.00000 -0.00001 -0.00001 -0.00001 3.13936 D82 0.00031 0.00000 -0.00001 -0.00004 -0.00005 0.00026 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010647 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-1.079189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083875 0.452995 -0.047489 2 6 0 0.773722 -0.268783 0.848511 3 6 0 1.847971 0.183544 1.808140 4 1 0 2.452820 0.974130 1.340126 5 6 0 2.821783 -0.980820 2.110869 6 1 0 3.298304 -1.342690 1.191130 7 1 0 3.613506 -0.673533 2.801972 8 1 0 2.299299 -1.833791 2.561991 9 14 0 1.097471 0.887238 3.436315 10 6 0 0.064191 -0.454828 4.284384 11 1 0 -0.371044 -0.087324 5.221237 12 1 0 -0.763909 -0.760174 3.634044 13 1 0 0.647601 -1.352551 4.519081 14 6 0 -0.008354 2.384411 3.090998 15 1 0 -0.440583 2.758264 4.026886 16 1 0 0.542295 3.211900 2.629399 17 1 0 -0.832639 2.116899 2.421154 18 6 0 2.518948 1.426588 4.571172 19 6 0 3.331202 2.524645 4.227283 20 6 0 4.388165 2.935290 5.040003 21 6 0 4.660430 2.252919 6.227767 22 6 0 3.871022 1.161978 6.592756 23 6 0 2.815777 0.757103 5.771993 24 1 0 2.213373 -0.095291 6.077481 25 1 0 4.075561 0.626262 7.516579 26 1 0 5.482288 2.570796 6.864364 27 1 0 4.998092 3.787110 4.749062 28 1 0 3.137385 3.074818 3.307781 29 6 0 0.292467 1.894981 -0.418796 30 1 0 0.491470 1.993977 -1.494769 31 1 0 -0.603786 2.495458 -0.211468 32 1 0 1.127296 2.351496 0.120245 33 1 0 -0.690532 -0.062810 -0.616336 34 1 0 0.479118 -1.313562 0.967596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341517 0.000000 3 C 2.574489 1.509800 0.000000 4 H 2.794451 2.146134 1.099957 0.000000 5 C 3.769678 2.509003 1.547804 2.133544 0.000000 6 H 3.884741 2.764811 2.193982 2.470769 1.097243 7 H 4.674054 3.470476 2.199863 2.489774 1.094931 8 H 4.116659 2.777166 2.200370 3.066096 1.097296 9 Si 3.654153 2.852706 1.925978 2.497705 2.867002 10 C 4.426020 3.513299 3.117880 4.051682 3.550373 11 H 5.315859 4.523732 4.080028 4.915680 4.546082 12 H 3.967896 3.219467 3.323619 4.314767 3.902042 13 H 4.942807 3.829301 3.339113 4.333361 3.265691 14 C 3.686323 3.560876 3.152061 3.333440 4.505010 15 H 4.710610 4.554078 4.097499 4.332851 5.319295 16 H 3.871361 3.916667 3.398558 3.212467 4.800400 17 H 3.114927 3.277969 3.361445 3.642633 4.800722 18 C 5.311260 4.447280 3.103179 3.263242 3.455490 19 C 5.754176 5.075436 3.678721 3.392834 4.126379 20 C 7.111347 6.395223 4.946679 4.613111 5.135104 21 C 7.972667 7.099428 5.632526 5.513427 5.548562 22 C 7.677108 6.681070 5.286078 5.443960 5.077380 23 C 6.436003 5.427993 4.120407 4.451997 4.052683 24 H 6.507736 5.426309 4.294013 4.862461 4.109542 25 H 8.554455 7.494423 6.143650 6.395535 5.777229 26 H 9.022286 8.150110 6.668781 6.499555 6.502921 27 H 7.633659 7.036325 5.617649 5.100207 5.867669 28 H 5.239820 4.776461 3.502996 2.958578 4.240330 29 C 1.503563 2.553340 3.210584 2.934092 4.589866 30 H 2.152994 3.269666 4.003370 3.594943 5.223065 31 H 2.161348 3.265290 3.928724 3.750296 5.404839 32 H 2.172825 2.742490 2.840489 2.267656 4.235351 33 H 1.090573 2.081404 3.518916 3.844952 4.540567 34 H 2.075413 1.092032 2.195813 3.044308 2.627902 6 7 8 9 10 6 H 0.000000 7 H 1.772550 0.000000 8 H 1.765914 1.769443 0.000000 9 Si 3.854491 3.028007 3.100457 0.000000 10 C 4.562457 3.852664 3.140682 1.894210 0.000000 11 H 5.593015 4.698204 4.153609 2.508437 1.096440 12 H 4.775849 4.456637 3.418361 2.493551 1.096324 13 H 4.254596 3.493726 2.605744 2.528126 1.096064 14 C 5.332427 4.748940 4.837183 1.893045 3.080700 15 H 6.232064 5.450989 5.544352 2.493015 3.262677 16 H 5.514390 4.955674 5.343276 2.522575 4.051229 17 H 5.526880 5.263053 5.043493 2.503586 3.299956 18 C 4.438579 2.956118 3.836029 1.897207 3.106092 19 C 4.916868 3.512769 4.778492 2.880328 4.421978 20 C 5.856853 4.316535 5.766110 4.194639 5.546225 21 C 6.336522 4.625607 5.976123 4.727787 5.677504 22 C 5.981549 4.219651 5.262319 4.210841 4.736518 23 C 5.062239 3.391771 4.157353 2.902568 3.354546 24 H 5.158441 3.608837 3.922810 3.030901 2.821958 25 H 6.670248 4.912279 5.809897 5.058229 5.263737 26 H 7.229851 5.524586 6.931249 5.814852 6.720601 27 H 6.470163 5.060195 6.607669 5.034621 6.523293 28 H 4.901070 3.812173 5.035179 2.993873 4.780865 29 C 4.702067 5.291494 5.178436 4.065151 5.262472 30 H 5.121106 5.943459 5.863221 5.089961 6.291091 31 H 5.650219 6.075267 5.904437 4.334394 5.418770 32 H 4.416683 4.745914 4.985213 3.625088 5.132807 33 H 4.562439 5.530150 4.709271 4.530290 4.973966 34 H 2.828184 3.687676 2.475034 3.364588 3.451184 11 12 13 14 15 11 H 0.000000 12 H 1.768120 0.000000 13 H 1.769593 1.768208 0.000000 14 C 3.283129 3.279356 4.053959 0.000000 15 H 3.086856 3.555034 4.280794 1.096573 0.000000 16 H 4.293796 4.300331 4.941275 1.095913 1.767712 17 H 3.593346 3.123039 4.316189 1.095308 1.772973 18 C 3.326645 4.054292 3.350860 3.081493 3.290658 19 C 4.638638 5.283171 4.724353 3.530361 3.784323 20 C 5.640843 6.494384 5.713909 4.840606 4.937059 21 C 5.639643 6.725294 5.658782 5.626202 5.578493 22 C 4.630005 5.825051 4.584040 5.367141 5.265145 23 C 3.342487 4.437015 3.274357 4.220377 4.201657 24 H 2.722578 3.908537 2.541841 4.472591 4.403544 25 H 5.054711 6.357417 4.965038 6.273374 6.092532 26 H 6.635282 7.781086 6.653360 6.664846 6.570147 27 H 6.637908 7.424400 6.737639 5.457220 5.582048 28 H 5.096030 5.480301 5.221864 3.227899 3.663219 29 C 6.014960 4.958960 5.920744 3.556500 4.587669 30 H 7.083818 5.955338 6.884041 4.629420 5.651684 31 H 6.019902 5.041106 6.225049 3.357552 4.249629 32 H 5.849187 5.060230 5.770601 3.180591 4.229131 33 H 5.846360 4.307834 5.461368 4.494284 5.438790 34 H 4.507759 2.993543 3.555693 4.292024 5.175410 16 17 18 19 20 16 H 0.000000 17 H 1.769982 0.000000 18 C 3.296206 4.041317 0.000000 19 C 3.286876 4.556965 1.408456 0.000000 20 C 4.547333 5.897874 2.447438 1.395103 0.000000 21 C 5.552200 6.684505 2.830738 2.417151 1.396618 22 C 5.566938 6.359132 2.446410 2.782756 2.413113 23 C 4.590277 5.136935 1.406516 2.403331 2.784369 24 H 5.061549 5.247923 2.162974 3.396593 3.871757 25 H 6.561556 7.230199 3.426220 3.870064 3.400405 26 H 6.538308 7.734755 3.917822 3.403454 2.158299 27 H 4.967692 6.496629 3.427808 2.155132 1.087316 28 H 2.685793 4.179091 2.166860 1.088916 2.141146 29 C 3.329893 3.062748 5.484195 5.587167 6.903294 30 H 4.300545 4.135556 6.420922 6.409958 7.666391 31 H 3.146000 2.669528 5.810989 5.931905 7.258854 32 H 2.716317 3.031594 4.754251 4.664220 5.931113 33 H 4.772671 3.741346 6.279276 6.806608 8.171654 34 H 4.821347 3.949886 4.965388 5.787208 7.065258 21 22 23 24 25 21 C 0.000000 22 C 1.395183 0.000000 23 C 2.418252 1.396824 0.000000 24 H 3.394814 2.143369 1.087561 0.000000 25 H 2.156182 1.087325 2.155866 2.461582 0.000000 26 H 1.087084 2.157480 3.404855 4.291038 2.487062 27 H 2.157389 3.400120 3.871671 4.959072 4.301299 28 H 3.394333 3.871464 3.398172 4.309829 4.958787 29 C 7.961408 7.906023 6.781425 7.060643 8.882095 30 H 8.779798 8.804638 7.729042 8.041702 9.793914 31 H 8.320730 8.252244 7.107538 7.362014 9.225665 32 H 7.056528 7.129964 6.110263 6.531079 8.147052 33 H 8.990948 8.618520 7.333294 7.296637 9.451707 34 H 7.607401 7.019667 5.729734 5.531975 7.719229 26 27 28 29 30 26 H 0.000000 27 H 2.487643 0.000000 28 H 4.289742 2.459041 0.000000 29 C 8.968578 7.240844 4.834558 0.000000 30 H 9.752748 7.906352 5.588701 1.098691 0.000000 31 H 9.333454 7.593172 5.168862 1.098557 1.760094 32 H 8.031015 6.202419 3.837192 1.093577 1.772107 33 H 10.049899 8.716067 6.316356 2.199603 2.529654 34 H 8.654006 7.793424 5.639213 3.500238 4.123495 31 32 33 34 31 H 0.000000 32 H 1.768446 0.000000 33 H 2.591559 3.110615 0.000000 34 H 4.131768 3.817170 2.332661 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0769962 0.3410630 0.3266894 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.2838663416 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000130 -0.000019 -0.000025 Rot= 1.000000 -0.000004 0.000001 -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) = -796.940326885 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 0.002920045 -0.000807371 -0.002901421 2 6 -0.005204171 0.001979437 0.004900033 3 6 0.004892297 -0.004099669 -0.003553890 4 1 -0.002626214 0.002927845 0.001548780 5 6 0.000010486 0.000007295 -0.000001451 6 1 -0.000000065 0.000003445 -0.000000958 7 1 -0.000000113 -0.000001179 -0.000001441 8 1 0.000001510 0.000002573 0.000000148 9 14 0.000001193 -0.000001323 -0.000000297 10 6 0.000002033 0.000001160 -0.000005593 11 1 0.000001875 -0.000004524 0.000004860 12 1 0.000002682 -0.000005208 -0.000002352 13 1 0.000003771 -0.000005828 0.000000828 14 6 -0.000003591 -0.000002760 0.000005720 15 1 -0.000000591 -0.000004261 0.000003017 16 1 -0.000001218 -0.000003768 0.000003765 17 1 -0.000002317 0.000000141 0.000006234 18 6 -0.000000949 0.000000692 -0.000000626 19 6 -0.000001267 0.000002413 -0.000002546 20 6 0.000001860 -0.000000526 0.000000489 21 6 -0.000003323 0.000001373 -0.000000892 22 6 0.000000244 0.000002092 0.000000607 23 6 0.000002534 -0.000002984 0.000000618 24 1 0.000000663 -0.000002182 -0.000001757 25 1 0.000002239 -0.000001190 -0.000001656 26 1 -0.000000502 0.000001003 0.000000916 27 1 -0.000004147 0.000003025 0.000001313 28 1 -0.000002801 0.000004295 0.000001457 29 6 0.000000097 0.000009271 -0.000005948 30 1 -0.000003751 0.000001314 -0.000000116 31 1 -0.000000660 -0.000001724 0.000002854 32 1 0.000001591 -0.000002846 -0.000000742 33 1 0.000001413 0.000000302 -0.000002035 34 1 0.000009145 -0.000000333 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005204171 RMS 0.001187556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003264179 RMS 0.000392072 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= -1.42D-07 DEPred=-1.08D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.23D-02 DXMaxT set to 4.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00036 0.00109 0.00155 0.00208 0.00299 Eigenvalues --- 0.00368 0.01202 0.01321 0.01861 0.02017 Eigenvalues --- 0.02052 0.02143 0.02190 0.02303 0.02412 Eigenvalues --- 0.02431 0.02512 0.02603 0.02920 0.03051 Eigenvalues --- 0.03152 0.03647 0.03937 0.04363 0.04570 Eigenvalues --- 0.04786 0.05128 0.05342 0.05454 0.05494 Eigenvalues --- 0.06826 0.06843 0.08189 0.08757 0.11372 Eigenvalues --- 0.12227 0.12804 0.12860 0.13157 0.13305 Eigenvalues --- 0.13704 0.14049 0.14282 0.14444 0.14677 Eigenvalues --- 0.14987 0.15078 0.15647 0.15897 0.15970 Eigenvalues --- 0.16015 0.16277 0.16467 0.16782 0.16933 Eigenvalues --- 0.17241 0.18753 0.19659 0.19866 0.20095 Eigenvalues --- 0.20991 0.21809 0.21981 0.23346 0.26893 Eigenvalues --- 0.28841 0.32567 0.32984 0.33480 0.33811 Eigenvalues --- 0.33882 0.33920 0.34056 0.34102 0.34214 Eigenvalues --- 0.34315 0.34363 0.34459 0.34592 0.34703 Eigenvalues --- 0.34717 0.34978 0.35104 0.35129 0.35137 Eigenvalues --- 0.35160 0.35239 0.35320 0.36335 0.41561 Eigenvalues --- 0.41749 0.45563 0.45805 0.46744 0.60791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.63402301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66349 -0.68240 0.01891 Iteration 1 RMS(Cart)= 0.00247629 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53510 0.00001 -0.00001 0.00001 0.00000 2.53510 R2 2.84132 0.00001 -0.00001 0.00003 0.00002 2.84134 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85311 0.00000 -0.00002 0.00000 -0.00002 2.85309 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.07862 0.00000 -0.00002 0.00001 -0.00001 2.07861 R7 2.92493 0.00000 0.00002 0.00000 0.00002 2.92494 R8 3.63957 0.00001 0.00006 -0.00004 0.00002 3.63959 R9 2.07349 0.00000 0.00000 0.00000 -0.00001 2.07348 R10 2.06912 0.00000 0.00003 -0.00002 0.00001 2.06913 R11 2.07359 0.00000 -0.00001 0.00001 0.00000 2.07359 R12 3.57954 0.00000 -0.00001 0.00001 0.00000 3.57954 R13 3.57734 0.00000 0.00000 -0.00002 -0.00003 3.57731 R14 3.58520 0.00000 0.00003 -0.00001 0.00001 3.58521 R15 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R16 2.07175 0.00000 0.00001 0.00000 0.00002 2.07177 R17 2.07126 0.00000 0.00000 0.00001 0.00001 2.07127 R18 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R19 2.07098 0.00000 0.00001 -0.00002 0.00000 2.07097 R20 2.06983 0.00000 -0.00002 0.00001 0.00000 2.06983 R21 2.66160 0.00000 0.00001 -0.00001 0.00000 2.66159 R22 2.65793 0.00000 0.00000 0.00001 0.00001 2.65794 R23 2.63636 0.00000 -0.00001 0.00001 0.00000 2.63637 R24 2.05775 0.00000 0.00000 0.00000 -0.00001 2.05775 R25 2.63923 0.00000 0.00001 -0.00001 0.00000 2.63922 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63961 0.00000 0.00000 -0.00001 -0.00001 2.63961 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07622 0.00000 -0.00002 0.00000 -0.00002 2.07621 R33 2.07597 0.00000 -0.00001 0.00000 0.00000 2.07597 R34 2.06656 0.00000 0.00002 -0.00001 0.00001 2.06657 A1 2.22635 0.00000 -0.00004 -0.00003 -0.00008 2.22627 A2 2.04773 0.00000 0.00001 0.00002 0.00003 2.04776 A3 2.00788 0.00000 0.00004 0.00001 0.00004 2.00792 A4 2.25133 0.00005 0.00001 -0.00003 -0.00002 2.25132 A5 2.03628 0.00011 0.00002 0.00004 0.00005 2.03634 A6 1.99245 -0.00005 -0.00003 -0.00001 -0.00005 1.99240 A7 1.91362 0.00000 0.00004 -0.00003 0.00001 1.91363 A8 1.92474 0.00040 -0.00002 0.00002 0.00000 1.92473 A9 1.94929 -0.00035 -0.00004 0.00009 0.00005 1.94935 A10 1.85245 0.00112 -0.00008 0.00004 -0.00004 1.85240 A11 1.88742 -0.00108 0.00005 0.00003 0.00007 1.88749 A12 1.93336 -0.00004 0.00006 -0.00015 -0.00009 1.93327 A13 1.93627 0.00000 -0.00003 0.00003 -0.00001 1.93626 A14 1.94686 0.00000 0.00002 0.00001 0.00003 1.94689 A15 1.94507 0.00000 0.00002 -0.00004 -0.00002 1.94505 A16 1.88347 0.00000 -0.00002 0.00002 0.00000 1.88347 A17 1.87029 0.00000 0.00000 0.00001 0.00001 1.87030 A18 1.87860 0.00000 0.00002 -0.00003 -0.00001 1.87859 A19 1.90941 -0.00001 -0.00010 -0.00001 -0.00010 1.90931 A20 1.94162 0.00001 0.00013 0.00002 0.00015 1.94177 A21 1.89398 0.00000 0.00013 -0.00002 0.00011 1.89409 A22 1.90008 0.00000 -0.00004 0.00000 -0.00004 1.90004 A23 1.92018 0.00000 -0.00007 -0.00001 -0.00007 1.92011 A24 1.89859 -0.00001 -0.00006 0.00001 -0.00005 1.89854 A25 1.94079 0.00000 0.00000 -0.00003 -0.00002 1.94076 A26 1.92174 0.00000 0.00003 0.00000 0.00003 1.92176 A27 1.96689 0.00000 0.00010 0.00000 0.00010 1.96699 A28 1.87589 0.00000 -0.00006 0.00006 0.00000 1.87588 A29 1.87848 0.00000 0.00000 -0.00004 -0.00004 1.87844 A30 1.87649 0.00000 -0.00008 0.00001 -0.00007 1.87642 A31 1.92218 0.00000 -0.00005 0.00001 -0.00005 1.92214 A32 1.96112 0.00000 0.00003 0.00000 0.00003 1.96115 A33 1.93693 0.00001 0.00006 -0.00002 0.00004 1.93696 A34 1.87560 0.00000 0.00000 0.00003 0.00003 1.87563 A35 1.88450 0.00000 0.00001 -0.00002 -0.00002 1.88448 A36 1.88069 0.00000 -0.00004 0.00000 -0.00004 1.88065 A37 2.10328 0.00000 0.00011 0.00003 0.00014 2.10342 A38 2.13353 0.00000 -0.00011 -0.00003 -0.00014 2.13338 A39 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A40 2.12253 0.00000 -0.00001 -0.00001 -0.00002 2.12251 A41 2.09143 0.00000 0.00000 0.00002 0.00001 2.09144 A42 2.06923 0.00000 0.00001 -0.00001 0.00000 2.06923 A43 2.09361 0.00000 0.00001 0.00000 0.00001 2.09362 A44 2.09406 0.00000 0.00004 -0.00003 0.00001 2.09407 A45 2.09552 0.00000 -0.00004 0.00002 -0.00002 2.09550 A46 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A47 2.09733 0.00000 -0.00003 0.00002 -0.00001 2.09732 A48 2.09811 0.00000 0.00003 -0.00002 0.00001 2.09812 A49 2.09483 0.00000 -0.00001 0.00000 -0.00001 2.09482 A50 2.09565 0.00000 0.00002 -0.00001 0.00001 2.09566 A51 2.09271 0.00000 0.00000 0.00001 0.00000 2.09271 A52 2.12131 0.00000 0.00001 0.00000 0.00001 2.12132 A53 2.08976 0.00000 0.00000 -0.00001 -0.00001 2.08975 A54 2.07211 0.00000 -0.00001 0.00001 0.00000 2.07212 A55 1.93199 0.00000 -0.00003 0.00001 -0.00002 1.93196 A56 1.94382 0.00000 0.00004 0.00001 0.00006 1.94387 A57 1.96550 0.00000 -0.00004 -0.00005 -0.00009 1.96541 A58 1.85808 0.00000 0.00003 0.00001 0.00004 1.85812 A59 1.88267 0.00000 -0.00002 0.00002 0.00000 1.88266 A60 1.87717 0.00000 0.00003 0.00000 0.00002 1.87719 D1 0.10648 -0.00082 0.00016 0.00010 0.00027 0.10675 D2 -3.12569 0.00084 0.00010 0.00002 0.00011 -3.12558 D3 -3.09131 -0.00082 0.00017 0.00003 0.00020 -3.09111 D4 -0.04030 0.00084 0.00011 -0.00006 0.00004 -0.04025 D5 2.13095 0.00000 0.00114 0.00055 0.00169 2.13264 D6 -2.08864 0.00000 0.00119 0.00058 0.00177 -2.08688 D7 0.02184 0.00000 0.00122 0.00055 0.00178 0.02362 D8 -0.95553 0.00000 0.00113 0.00062 0.00176 -0.95377 D9 1.10806 0.00000 0.00118 0.00065 0.00183 1.10989 D10 -3.06464 0.00001 0.00122 0.00063 0.00184 -3.06280 D11 -0.61087 0.00326 0.00000 0.00000 0.00000 -0.61086 D12 -2.64451 0.00166 0.00010 -0.00004 0.00005 -2.64446 D13 1.48089 0.00168 0.00006 0.00008 0.00013 1.48103 D14 2.61944 0.00163 0.00006 0.00009 0.00015 2.61958 D15 0.58579 0.00003 0.00015 0.00004 0.00020 0.58599 D16 -1.57199 0.00005 0.00012 0.00016 0.00028 -1.57171 D17 1.03607 0.00036 0.00035 -0.00016 0.00019 1.03626 D18 3.13648 0.00036 0.00031 -0.00011 0.00020 3.13668 D19 -1.04647 0.00036 0.00036 -0.00016 0.00020 -1.04628 D20 -1.03535 -0.00051 0.00037 -0.00017 0.00021 -1.03514 D21 1.06506 -0.00051 0.00033 -0.00011 0.00022 1.06528 D22 -3.11789 -0.00051 0.00038 -0.00017 0.00021 -3.11768 D23 -3.08012 0.00015 0.00033 -0.00014 0.00019 -3.07993 D24 -0.97971 0.00016 0.00029 -0.00009 0.00021 -0.97951 D25 1.12052 0.00015 0.00034 -0.00014 0.00020 1.12072 D26 1.04674 0.00039 -0.00002 0.00047 0.00045 1.04719 D27 -1.05317 0.00039 0.00001 0.00046 0.00047 -1.05270 D28 -3.14125 0.00039 -0.00008 0.00044 0.00037 -3.14088 D29 -3.12934 -0.00054 0.00003 0.00051 0.00054 -3.12880 D30 1.05394 -0.00054 0.00006 0.00050 0.00056 1.05450 D31 -1.03414 -0.00054 -0.00002 0.00048 0.00046 -1.03368 D32 -1.10616 0.00016 -0.00001 0.00049 0.00048 -1.10568 D33 3.07711 0.00015 0.00002 0.00048 0.00050 3.07761 D34 0.98904 0.00016 -0.00007 0.00046 0.00040 0.98944 D35 3.13316 -0.00001 -0.00058 0.00054 -0.00003 3.13313 D36 -1.07277 0.00000 -0.00063 0.00060 -0.00003 -1.07281 D37 1.02218 -0.00001 -0.00065 0.00061 -0.00004 1.02214 D38 -1.02491 0.00001 -0.00050 0.00057 0.00007 -1.02485 D39 1.05234 0.00001 -0.00056 0.00062 0.00006 1.05241 D40 -3.13589 0.00001 -0.00057 0.00063 0.00006 -3.13583 D41 1.05409 0.00000 -0.00064 0.00058 -0.00006 1.05403 D42 3.13134 0.00000 -0.00070 0.00064 -0.00006 3.13128 D43 -1.05689 0.00000 -0.00071 0.00064 -0.00006 -1.05696 D44 3.12292 0.00000 0.00037 0.00030 0.00067 3.12358 D45 -1.06995 0.00000 0.00035 0.00035 0.00070 -1.06925 D46 1.03710 0.00000 0.00036 0.00034 0.00070 1.03779 D47 1.01750 0.00000 0.00043 0.00029 0.00073 1.01823 D48 3.10782 0.00000 0.00041 0.00034 0.00075 3.10858 D49 -1.06832 0.00000 0.00042 0.00033 0.00075 -1.06756 D50 -1.07494 0.00000 0.00057 0.00029 0.00087 -1.07407 D51 1.01539 0.00000 0.00055 0.00034 0.00089 1.01628 D52 3.12243 0.00000 0.00056 0.00033 0.00089 3.12332 D53 1.18487 0.00001 0.00284 0.00071 0.00355 1.18842 D54 -1.94903 0.00001 0.00297 0.00070 0.00367 -1.94535 D55 -3.00983 0.00000 0.00277 0.00068 0.00345 -3.00639 D56 0.13946 0.00000 0.00289 0.00068 0.00357 0.14303 D57 -0.92992 0.00000 0.00264 0.00068 0.00333 -0.92659 D58 2.21937 0.00000 0.00277 0.00068 0.00345 2.22282 D59 -3.13377 0.00000 0.00009 0.00004 0.00014 -3.13363 D60 0.00973 0.00000 0.00015 0.00006 0.00021 0.00994 D61 0.00050 0.00000 -0.00003 0.00004 0.00002 0.00052 D62 -3.13918 0.00000 0.00003 0.00006 0.00009 -3.13910 D63 3.13490 0.00000 -0.00014 0.00001 -0.00013 3.13477 D64 -0.00921 0.00000 -0.00011 -0.00007 -0.00018 -0.00939 D65 0.00077 0.00000 -0.00001 0.00001 -0.00001 0.00076 D66 3.13985 0.00000 0.00001 -0.00007 -0.00006 3.13979 D67 -0.00121 0.00000 0.00003 -0.00005 -0.00002 -0.00123 D68 -3.14104 0.00000 0.00005 0.00000 0.00005 -3.14099 D69 3.13850 0.00000 -0.00003 -0.00006 -0.00009 3.13841 D70 -0.00133 0.00000 -0.00001 -0.00001 -0.00002 -0.00135 D71 0.00065 0.00000 0.00001 0.00001 0.00002 0.00066 D72 -3.14008 0.00000 0.00002 0.00002 0.00004 -3.14004 D73 3.14048 0.00000 -0.00001 -0.00005 -0.00005 3.14042 D74 -0.00025 0.00000 0.00000 -0.00004 -0.00003 -0.00028 D75 0.00059 0.00000 -0.00005 0.00004 -0.00001 0.00059 D76 -3.14009 0.00000 0.00001 0.00000 0.00001 -3.14008 D77 3.14132 0.00000 -0.00006 0.00003 -0.00003 3.14129 D78 0.00064 0.00000 0.00000 -0.00001 -0.00001 0.00062 D79 -0.00132 0.00000 0.00005 -0.00005 0.00000 -0.00132 D80 -3.14043 0.00000 0.00003 0.00003 0.00006 -3.14037 D81 3.13936 0.00000 -0.00001 -0.00001 -0.00001 3.13935 D82 0.00026 0.00000 -0.00003 0.00007 0.00004 0.00030 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008617 0.001800 NO RMS Displacement 0.002476 0.001200 NO Predicted change in Energy=-5.859858D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084140 0.452851 -0.047696 2 6 0 0.773283 -0.269066 0.848736 3 6 0 1.847634 0.182894 1.808407 4 1 0 2.453135 0.972869 1.340218 5 6 0 2.820617 -0.982014 2.111754 6 1 0 3.297220 -1.344402 1.192266 7 1 0 3.612305 -0.675089 2.803063 8 1 0 2.297424 -1.834535 2.562897 9 14 0 1.097373 0.887569 3.436283 10 6 0 0.063827 -0.453949 4.284898 11 1 0 -0.371289 -0.085967 5.221625 12 1 0 -0.764376 -0.759385 3.634718 13 1 0 0.646958 -1.351764 4.519962 14 6 0 -0.008158 2.384850 3.090566 15 1 0 -0.439610 2.759528 4.026481 16 1 0 0.542432 3.211803 2.627945 17 1 0 -0.833009 2.117142 2.421500 18 6 0 2.518903 1.427031 4.571031 19 6 0 3.328920 2.527314 4.228989 20 6 0 4.385929 2.937852 5.041707 21 6 0 4.660477 2.253152 6.227602 22 6 0 3.873307 1.159977 6.590741 23 6 0 2.818011 0.755222 5.769993 24 1 0 2.217330 -0.098906 6.074034 25 1 0 4.079623 0.622440 7.513108 26 1 0 5.482360 2.570976 6.864195 27 1 0 4.994087 3.791447 4.752265 28 1 0 3.133252 3.079377 3.311018 29 6 0 0.294123 1.894471 -0.419677 30 1 0 0.491614 1.992910 -1.495971 31 1 0 -0.600940 2.496280 -0.211081 32 1 0 1.130467 2.349878 0.117964 33 1 0 -0.690643 -0.062555 -0.616391 34 1 0 0.477858 -1.313557 0.968312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341518 0.000000 3 C 2.574472 1.509791 0.000000 4 H 2.794433 2.146127 1.099951 0.000000 5 C 3.769664 2.509002 1.547813 2.133513 0.000000 6 H 3.884779 2.764891 2.193984 2.470651 1.097239 7 H 4.674080 3.470490 2.199896 2.489851 1.094934 8 H 4.116547 2.777058 2.200361 3.066057 1.097294 9 Si 3.654276 2.852760 1.925990 2.497770 2.866930 10 C 4.426520 3.513506 3.117779 4.051635 3.549831 11 H 5.316341 4.523906 4.079946 4.915671 4.545598 12 H 3.968586 3.219706 3.323537 4.314836 3.901431 13 H 4.943370 3.829634 3.339061 4.333240 3.265115 14 C 3.686439 3.560860 3.152222 3.333973 4.505088 15 H 4.711051 4.554290 4.097607 4.333144 5.319248 16 H 3.870518 3.916035 3.398453 3.212764 4.800487 17 H 3.115760 3.278376 3.362000 3.643799 4.801010 18 C 5.311284 4.447406 3.103316 3.263242 3.455802 19 C 5.755175 5.077119 3.680996 3.395335 4.129944 20 C 7.112147 6.396604 4.948430 4.614962 5.138110 21 C 7.972661 7.099582 5.632703 5.513439 5.549017 22 C 7.676370 6.680041 5.284767 5.442416 5.075195 23 C 6.435137 5.426680 4.118659 4.450103 4.049779 24 H 6.506191 5.423833 4.290881 4.859354 4.104083 25 H 8.553269 7.492698 6.141546 6.393187 5.773560 26 H 9.022276 8.150276 6.668970 6.499575 6.503407 27 H 7.635014 7.038501 5.620331 5.103224 5.872154 28 H 5.241821 4.779578 3.507174 2.963780 4.246277 29 C 1.503573 2.553303 3.210491 2.933924 4.589715 30 H 2.152978 3.270095 4.004230 3.596111 5.223993 31 H 2.161396 3.264787 3.927543 3.748957 5.403808 32 H 2.172776 2.742349 2.840378 2.267049 4.234774 33 H 1.090572 2.081423 3.518912 3.844966 4.540609 34 H 2.075447 1.092032 2.195771 3.044302 2.627908 6 7 8 9 10 6 H 0.000000 7 H 1.772548 0.000000 8 H 1.765913 1.769437 0.000000 9 Si 3.854431 3.027830 3.100448 0.000000 10 C 4.562029 3.851810 3.140106 1.894211 0.000000 11 H 5.592615 4.697396 4.153114 2.508423 1.096446 12 H 4.775393 4.455793 3.417509 2.493580 1.096333 13 H 4.254116 3.492695 2.605228 2.528210 1.096069 14 C 5.332578 4.749067 4.837081 1.893032 3.080648 15 H 6.232088 5.450813 5.544263 2.492966 3.262922 16 H 5.514439 4.956079 5.343198 2.522585 4.051210 17 H 5.527395 5.263361 5.043348 2.503599 3.299558 18 C 4.438769 2.956374 3.836596 1.897213 3.106019 19 C 4.920658 3.516953 4.781796 2.880443 4.421752 20 C 5.860135 4.320112 5.769058 4.194716 5.545957 21 C 6.336835 4.626092 5.976895 4.727789 5.677296 22 C 5.978906 4.216882 5.260612 4.210774 4.736434 23 C 5.059016 3.388121 4.154915 2.902467 3.354569 24 H 5.152580 3.602387 3.917513 3.030704 2.822169 25 H 6.665858 4.907799 5.806682 5.058123 5.263703 26 H 7.230200 5.525109 6.932064 5.814856 6.720375 27 H 6.475330 5.065437 6.611883 5.034749 6.522981 28 H 4.907731 3.818839 5.040320 2.994080 4.780607 29 C 4.701835 5.291411 5.178267 4.065402 5.263188 30 H 5.122079 5.944630 5.863846 5.090761 6.291945 31 H 5.649414 6.074050 5.903509 4.333068 5.418449 32 H 4.415502 4.745493 4.984857 3.626387 5.134444 33 H 4.562612 5.530211 4.709175 4.530332 4.974440 34 H 2.828411 3.687643 2.474862 3.364467 3.451100 11 12 13 14 15 11 H 0.000000 12 H 1.768129 0.000000 13 H 1.769576 1.768172 0.000000 14 C 3.283018 3.279356 4.053965 0.000000 15 H 3.087050 3.555516 4.280990 1.096573 0.000000 16 H 4.293873 4.300195 4.941336 1.095911 1.767729 17 H 3.592711 3.122662 4.315919 1.095306 1.772960 18 C 3.326506 4.054259 3.350894 3.081433 3.290119 19 C 4.637468 5.283050 4.724917 3.528795 3.781105 20 C 5.639767 6.494214 5.714274 4.839500 4.934400 21 C 5.639338 6.725136 5.658603 5.626233 5.577835 22 C 4.630708 5.824957 4.583263 5.368176 5.266426 23 C 3.343642 4.436996 3.273445 4.221640 4.203471 24 H 2.725384 3.908589 2.539855 4.474698 4.407090 25 H 5.056022 6.357332 4.963829 6.274944 6.094849 26 H 6.634952 7.780908 6.653152 6.664886 6.569467 27 H 6.636407 7.424209 6.738258 5.455476 5.578233 28 H 5.094274 5.480180 5.222855 3.224814 3.657804 29 C 6.015746 4.959989 5.921366 3.557198 4.588575 30 H 7.084661 5.956224 6.884942 4.630304 5.652642 31 H 6.019553 5.041451 6.224745 3.356289 4.248795 32 H 5.851151 5.062164 5.771787 3.183403 4.231957 33 H 5.846791 4.308473 5.461993 4.494119 5.439066 34 H 4.507627 2.993322 3.555879 4.291665 5.175342 16 17 18 19 20 16 H 0.000000 17 H 1.769955 0.000000 18 C 3.296579 4.041293 0.000000 19 C 3.285785 4.555976 1.408455 0.000000 20 C 4.546840 5.897148 2.447428 1.395105 0.000000 21 C 5.552913 6.684557 2.830732 2.417160 1.396618 22 C 5.568525 6.359886 2.446417 2.782775 2.413116 23 C 4.591897 5.137819 1.406521 2.403337 2.784356 24 H 5.063754 5.249423 2.162971 3.396594 3.871746 25 H 6.563638 7.231360 3.426227 3.870083 3.400409 26 H 6.539064 7.734817 3.917817 3.403457 2.158292 27 H 4.966483 6.495445 3.427805 2.155140 1.087317 28 H 2.682624 4.177124 2.166866 1.088913 2.141147 29 C 3.329418 3.064685 5.484097 5.587538 6.903494 30 H 4.300577 4.137225 6.421731 6.411791 7.668105 31 H 3.143142 2.669847 5.809071 5.929501 7.256419 32 H 2.718217 3.035734 4.754914 4.665320 5.931862 33 H 4.771542 3.741675 6.279284 6.807498 8.172398 34 H 4.820522 3.949661 4.965508 5.789029 7.066827 21 22 23 24 25 21 C 0.000000 22 C 1.395183 0.000000 23 C 2.418239 1.396819 0.000000 24 H 3.394809 2.143370 1.087563 0.000000 25 H 2.156186 1.087324 2.155863 2.461587 0.000000 26 H 1.087085 2.157486 3.404848 4.291042 2.487077 27 H 2.157375 3.400114 3.871658 4.959062 4.301291 28 H 3.394338 3.871480 3.398180 4.309832 4.958803 29 C 7.961158 7.905441 6.780849 7.059785 8.881282 30 H 8.780702 8.804802 7.729051 8.041067 9.793646 31 H 8.318549 8.250416 7.105895 7.360727 9.223992 32 H 7.056770 7.129928 6.110332 6.530894 8.146761 33 H 8.990953 8.617829 7.332484 7.295164 9.450578 34 H 7.607618 7.018487 5.728203 5.528973 7.717199 26 27 28 29 30 26 H 0.000000 27 H 2.487611 0.000000 28 H 4.289737 2.459054 0.000000 29 C 8.968292 7.241351 4.835571 0.000000 30 H 9.753670 7.908695 5.591583 1.098681 0.000000 31 H 9.331218 7.590559 5.166175 1.098555 1.760113 32 H 8.031157 6.203420 3.839129 1.093584 1.772102 33 H 10.049906 8.717337 6.318105 2.199639 2.529096 34 H 8.654251 7.795877 5.642451 3.500245 4.123784 31 32 33 34 31 H 0.000000 32 H 1.768466 0.000000 33 H 2.592288 3.110555 0.000000 34 H 4.131540 3.817034 2.332742 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0768180 0.3410955 0.3266618 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 979.2757326166 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000043 -0.000029 -0.000051 Rot= 1.000000 -0.000006 -0.000003 -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) = -796.940326950 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 0.002929717 -0.000808989 -0.002906145 2 6 -0.005212146 0.001982527 0.004910366 3 6 0.004904136 -0.004107815 -0.003558336 4 1 -0.002626769 0.002938443 0.001552189 5 6 0.000007484 0.000007521 -0.000000086 6 1 0.000000982 0.000002216 -0.000002004 7 1 -0.000000245 0.000000574 -0.000002658 8 1 0.000002032 0.000000191 -0.000000318 9 14 0.000004122 -0.000001707 -0.000002792 10 6 -0.000009838 -0.000008459 -0.000000383 11 1 0.000005439 -0.000002946 0.000002074 12 1 0.000005493 -0.000002031 -0.000002023 13 1 0.000005660 -0.000002124 -0.000000492 14 6 -0.000000669 0.000000027 0.000003021 15 1 -0.000001568 -0.000003144 0.000002380 16 1 -0.000003802 -0.000002720 0.000002592 17 1 -0.000001465 -0.000002806 0.000003410 18 6 -0.000002156 -0.000000200 -0.000002453 19 6 -0.000002292 -0.000001237 -0.000001122 20 6 0.000001724 0.000001110 0.000004299 21 6 -0.000001222 0.000002573 -0.000002337 22 6 0.000001166 0.000001116 -0.000000963 23 6 0.000002096 -0.000002131 0.000002016 24 1 0.000001808 -0.000000764 -0.000001987 25 1 0.000002176 -0.000000720 -0.000000874 26 1 -0.000000821 -0.000000032 0.000001374 27 1 -0.000004534 0.000002654 -0.000000890 28 1 -0.000001853 0.000002979 0.000002052 29 6 -0.000000184 0.000001298 0.000000343 30 1 -0.000003302 0.000002462 0.000000385 31 1 -0.000003014 0.000001155 0.000000920 32 1 -0.000001692 0.000001382 0.000000489 33 1 0.000001398 -0.000000126 -0.000000951 34 1 0.000002136 -0.000000277 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005212146 RMS 0.001189920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267075 RMS 0.000392402 Search for a local minimum. Step number 5 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 5 DE= -6.46D-08 DEPred=-5.86D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.01D-02 DXMaxT set to 4.96D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00036 0.00108 0.00151 0.00206 0.00297 Eigenvalues --- 0.00372 0.01205 0.01319 0.01853 0.02019 Eigenvalues --- 0.02052 0.02143 0.02187 0.02303 0.02412 Eigenvalues --- 0.02429 0.02511 0.02605 0.02906 0.03056 Eigenvalues --- 0.03161 0.03642 0.03952 0.04318 0.04547 Eigenvalues --- 0.04798 0.05144 0.05348 0.05428 0.05487 Eigenvalues --- 0.06819 0.06839 0.08188 0.08727 0.11310 Eigenvalues --- 0.12228 0.12705 0.12856 0.13202 0.13317 Eigenvalues --- 0.13586 0.13857 0.14279 0.14420 0.14559 Eigenvalues --- 0.14972 0.15202 0.15612 0.15888 0.15975 Eigenvalues --- 0.16013 0.16141 0.16314 0.16780 0.16865 Eigenvalues --- 0.17206 0.18709 0.19654 0.19851 0.20117 Eigenvalues --- 0.20659 0.21775 0.21972 0.23328 0.26590 Eigenvalues --- 0.28570 0.32536 0.32830 0.33466 0.33810 Eigenvalues --- 0.33876 0.33953 0.34056 0.34093 0.34186 Eigenvalues --- 0.34280 0.34374 0.34442 0.34573 0.34694 Eigenvalues --- 0.34732 0.34947 0.35108 0.35129 0.35137 Eigenvalues --- 0.35159 0.35261 0.35318 0.36137 0.41551 Eigenvalues --- 0.41749 0.45567 0.45806 0.46755 0.60688 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.57731577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36449 -0.52434 0.13818 0.02168 Iteration 1 RMS(Cart)= 0.00033585 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53510 0.00000 0.00000 0.00000 0.00000 2.53511 R2 2.84134 0.00000 0.00001 0.00000 0.00001 2.84135 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.85309 0.00000 -0.00001 0.00000 -0.00001 2.85308 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.07861 0.00000 0.00000 0.00000 0.00001 2.07861 R7 2.92494 0.00000 0.00000 0.00001 0.00001 2.92495 R8 3.63959 0.00000 -0.00001 -0.00001 -0.00001 3.63958 R9 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 R10 2.06913 0.00000 -0.00001 0.00000 -0.00001 2.06912 R11 2.07359 0.00000 0.00000 0.00000 0.00001 2.07359 R12 3.57954 0.00000 0.00001 0.00002 0.00003 3.57957 R13 3.57731 0.00000 -0.00001 0.00001 0.00000 3.57731 R14 3.58521 0.00000 0.00000 0.00000 0.00000 3.58521 R15 2.07198 0.00000 0.00001 0.00000 0.00000 2.07198 R16 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R17 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R18 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R19 2.07097 0.00000 0.00000 0.00000 -0.00001 2.07096 R20 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65794 0.00000 0.00000 0.00000 0.00001 2.65794 R23 2.63637 0.00000 0.00000 0.00000 0.00001 2.63637 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05774 R25 2.63922 0.00000 0.00000 0.00000 -0.00001 2.63922 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63651 0.00000 0.00000 0.00000 0.00000 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63961 0.00000 0.00000 0.00000 0.00000 2.63960 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07621 0.00000 0.00000 0.00000 0.00000 2.07620 R33 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R34 2.06657 0.00000 0.00000 0.00000 0.00000 2.06658 A1 2.22627 0.00000 -0.00003 0.00001 -0.00002 2.22625 A2 2.04776 0.00000 0.00001 -0.00001 0.00001 2.04777 A3 2.00792 0.00000 0.00001 0.00000 0.00001 2.00793 A4 2.25132 0.00004 -0.00002 0.00001 0.00000 2.25131 A5 2.03634 0.00011 0.00003 -0.00003 0.00000 2.03634 A6 1.99240 -0.00004 -0.00001 0.00001 0.00000 1.99240 A7 1.91363 0.00001 -0.00003 0.00000 -0.00003 1.91359 A8 1.92473 0.00040 0.00001 0.00000 0.00001 1.92475 A9 1.94935 -0.00037 0.00004 0.00001 0.00005 1.94940 A10 1.85240 0.00112 0.00000 -0.00001 -0.00001 1.85239 A11 1.88749 -0.00109 0.00003 0.00001 0.00004 1.88753 A12 1.93327 -0.00003 -0.00006 -0.00001 -0.00006 1.93321 A13 1.93626 0.00000 0.00001 0.00000 0.00001 1.93627 A14 1.94689 0.00000 0.00001 -0.00001 0.00001 1.94690 A15 1.94505 0.00000 -0.00002 0.00001 -0.00001 1.94505 A16 1.88347 0.00000 0.00001 0.00000 0.00001 1.88348 A17 1.87030 0.00000 0.00000 -0.00001 -0.00001 1.87029 A18 1.87859 0.00000 -0.00001 0.00000 -0.00001 1.87857 A19 1.90931 0.00000 -0.00001 0.00001 -0.00001 1.90931 A20 1.94177 0.00001 0.00004 0.00001 0.00005 1.94182 A21 1.89409 0.00000 0.00000 -0.00002 -0.00002 1.89407 A22 1.90004 0.00000 0.00000 -0.00002 -0.00002 1.90002 A23 1.92011 0.00000 0.00000 0.00000 -0.00001 1.92010 A24 1.89854 0.00000 -0.00002 0.00002 0.00000 1.89854 A25 1.94076 0.00000 -0.00001 -0.00002 -0.00003 1.94074 A26 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A27 1.96699 0.00000 0.00001 -0.00002 -0.00001 1.96698 A28 1.87588 0.00000 0.00002 0.00002 0.00004 1.87592 A29 1.87844 0.00000 -0.00002 0.00000 -0.00002 1.87843 A30 1.87642 0.00000 -0.00001 0.00002 0.00001 1.87643 A31 1.92214 0.00000 -0.00001 0.00001 -0.00001 1.92213 A32 1.96115 0.00000 0.00000 0.00002 0.00001 1.96117 A33 1.93696 0.00000 0.00002 -0.00003 -0.00001 1.93695 A34 1.87563 0.00000 0.00001 0.00000 0.00001 1.87564 A35 1.88448 0.00000 0.00000 0.00000 -0.00001 1.88447 A36 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A37 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A38 2.13338 0.00000 -0.00002 0.00000 -0.00002 2.13337 A39 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A40 2.12251 0.00000 0.00000 0.00001 0.00000 2.12251 A41 2.09144 0.00000 0.00001 0.00000 0.00001 2.09145 A42 2.06923 0.00000 -0.00001 -0.00001 -0.00001 2.06922 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09407 0.00000 -0.00001 -0.00001 -0.00002 2.09405 A45 2.09550 0.00000 0.00001 0.00001 0.00002 2.09552 A46 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A47 2.09732 0.00000 0.00001 0.00001 0.00002 2.09734 A48 2.09812 0.00000 -0.00001 -0.00001 -0.00001 2.09810 A49 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A52 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A53 2.08975 0.00000 -0.00001 -0.00001 -0.00001 2.08974 A54 2.07212 0.00000 0.00000 0.00001 0.00001 2.07213 A55 1.93196 0.00000 0.00000 -0.00001 0.00000 1.93196 A56 1.94387 0.00000 0.00001 0.00001 0.00002 1.94390 A57 1.96541 0.00000 -0.00002 0.00001 -0.00001 1.96540 A58 1.85812 0.00000 0.00001 -0.00001 0.00000 1.85812 A59 1.88266 0.00000 0.00001 -0.00001 0.00000 1.88266 A60 1.87719 0.00000 0.00000 0.00000 0.00000 1.87719 D1 0.10675 -0.00083 0.00002 0.00002 0.00004 0.10679 D2 -3.12558 0.00083 0.00002 0.00000 0.00002 -3.12555 D3 -3.09111 -0.00083 -0.00001 0.00001 0.00000 -3.09112 D4 -0.04025 0.00083 -0.00001 0.00000 -0.00002 -0.04027 D5 2.13264 0.00000 0.00030 0.00007 0.00037 2.13301 D6 -2.08688 0.00000 0.00032 0.00005 0.00037 -2.08651 D7 0.02362 0.00000 0.00031 0.00008 0.00038 0.02400 D8 -0.95377 0.00000 0.00033 0.00007 0.00041 -0.95337 D9 1.10989 0.00000 0.00035 0.00006 0.00041 1.11030 D10 -3.06280 0.00000 0.00034 0.00008 0.00042 -3.06237 D11 -0.61086 0.00327 0.00000 0.00000 0.00000 -0.61086 D12 -2.64446 0.00166 0.00001 0.00002 0.00003 -2.64443 D13 1.48103 0.00167 0.00004 0.00002 0.00006 1.48109 D14 2.61958 0.00163 0.00000 0.00002 0.00001 2.61960 D15 0.58599 0.00003 0.00001 0.00004 0.00004 0.58603 D16 -1.57171 0.00004 0.00004 0.00004 0.00007 -1.57164 D17 1.03626 0.00036 -0.00007 -0.00003 -0.00010 1.03616 D18 3.13668 0.00036 -0.00005 -0.00004 -0.00008 3.13660 D19 -1.04628 0.00036 -0.00006 -0.00003 -0.00010 -1.04637 D20 -1.03514 -0.00052 -0.00004 -0.00002 -0.00006 -1.03520 D21 1.06528 -0.00051 -0.00002 -0.00002 -0.00004 1.06524 D22 -3.11768 -0.00052 -0.00003 -0.00002 -0.00005 -3.11773 D23 -3.07993 0.00015 -0.00004 -0.00003 -0.00007 -3.08000 D24 -0.97951 0.00015 -0.00002 -0.00003 -0.00005 -0.97955 D25 1.12072 0.00015 -0.00004 -0.00003 -0.00006 1.12066 D26 1.04719 0.00039 0.00013 0.00002 0.00015 1.04734 D27 -1.05270 0.00039 0.00012 0.00003 0.00015 -1.05255 D28 -3.14088 0.00039 0.00012 0.00001 0.00013 -3.14075 D29 -3.12880 -0.00054 0.00014 0.00003 0.00017 -3.12863 D30 1.05450 -0.00054 0.00012 0.00004 0.00016 1.05466 D31 -1.03368 -0.00054 0.00013 0.00002 0.00015 -1.03353 D32 -1.10568 0.00015 0.00013 0.00002 0.00014 -1.10554 D33 3.07761 0.00015 0.00011 0.00003 0.00014 3.07775 D34 0.98944 0.00015 0.00011 0.00001 0.00012 0.98956 D35 3.13313 0.00000 0.00006 -0.00015 -0.00008 3.13304 D36 -1.07281 0.00000 0.00009 -0.00014 -0.00005 -1.07286 D37 1.02214 0.00000 0.00008 -0.00012 -0.00004 1.02210 D38 -1.02485 0.00000 0.00010 -0.00014 -0.00003 -1.02488 D39 1.05241 0.00000 0.00013 -0.00013 0.00000 1.05241 D40 -3.13583 0.00000 0.00012 -0.00011 0.00001 -3.13582 D41 1.05403 0.00000 0.00007 -0.00013 -0.00005 1.05397 D42 3.13128 0.00000 0.00010 -0.00012 -0.00002 3.13126 D43 -1.05696 0.00000 0.00009 -0.00010 -0.00001 -1.05696 D44 3.12358 0.00000 0.00015 0.00013 0.00028 3.12386 D45 -1.06925 0.00000 0.00015 0.00015 0.00030 -1.06896 D46 1.03779 0.00000 0.00015 0.00015 0.00030 1.03809 D47 1.01823 0.00000 0.00014 0.00013 0.00027 1.01849 D48 3.10858 0.00000 0.00014 0.00015 0.00028 3.10886 D49 -1.06756 0.00000 0.00014 0.00014 0.00029 -1.06728 D50 -1.07407 0.00000 0.00016 0.00013 0.00029 -1.07378 D51 1.01628 0.00000 0.00016 0.00015 0.00030 1.01658 D52 3.12332 0.00000 0.00016 0.00015 0.00031 3.12363 D53 1.18842 0.00000 0.00048 -0.00015 0.00034 1.18875 D54 -1.94535 0.00000 0.00050 -0.00013 0.00036 -1.94499 D55 -3.00639 0.00000 0.00047 -0.00015 0.00032 -3.00607 D56 0.14303 0.00000 0.00048 -0.00014 0.00034 0.14337 D57 -0.92659 0.00000 0.00045 -0.00016 0.00029 -0.92631 D58 2.22282 0.00000 0.00046 -0.00015 0.00031 2.22313 D59 -3.13363 0.00000 0.00002 0.00000 0.00002 -3.13361 D60 0.00994 0.00000 0.00005 0.00001 0.00005 0.00999 D61 0.00052 0.00000 0.00001 -0.00001 0.00000 0.00052 D62 -3.13910 0.00000 0.00003 0.00000 0.00003 -3.13907 D63 3.13477 0.00000 -0.00001 -0.00002 -0.00003 3.13474 D64 -0.00939 0.00000 -0.00004 0.00001 -0.00003 -0.00942 D65 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D66 3.13979 0.00000 -0.00002 0.00002 -0.00001 3.13978 D67 -0.00123 0.00000 -0.00002 0.00002 0.00001 -0.00122 D68 -3.14099 0.00000 0.00001 0.00000 0.00001 -3.14098 D69 3.13841 0.00000 -0.00004 0.00001 -0.00002 3.13838 D70 -0.00135 0.00000 -0.00001 -0.00001 -0.00001 -0.00137 D71 0.00066 0.00000 0.00001 -0.00001 -0.00001 0.00066 D72 -3.14004 0.00000 0.00001 -0.00002 -0.00001 -3.14005 D73 3.14042 0.00000 -0.00003 0.00001 -0.00001 3.14041 D74 -0.00028 0.00000 -0.00002 0.00001 -0.00001 -0.00029 D75 0.00059 0.00000 0.00001 -0.00001 0.00000 0.00059 D76 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D77 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D78 0.00062 0.00000 -0.00001 0.00001 0.00000 0.00062 D79 -0.00132 0.00000 -0.00001 0.00002 0.00001 -0.00131 D80 -3.14037 0.00000 0.00001 -0.00001 0.00001 -3.14036 D81 3.13935 0.00000 0.00000 0.00001 0.00001 3.13936 D82 0.00030 0.00000 0.00003 -0.00002 0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-9.442520D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5098 -DE/DX = 0.0 ! ! R5 R(2,34) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5478 -DE/DX = 0.0 ! ! R8 R(3,9) 1.926 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0972 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8942 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -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) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0959 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0953 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -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) 1.3952 -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) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.556 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3281 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.9909 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6735 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.1561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.6427 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.2792 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 111.6894 -DE/DX = -0.0004 ! ! A10 A(4,3,5) 106.1349 -DE/DX = 0.0011 ! ! A11 A(4,3,9) 108.1454 -DE/DX = -0.0011 ! ! A12 A(5,3,9) 110.7684 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9396 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5486 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4433 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9148 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1602 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.635 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.3956 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.2553 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5235 -DE/DX = 0.0 ! ! A22 A(10,9,14) 108.8644 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.014 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7783 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1976 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.109 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.7003 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4801 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6269 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5107 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1304 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.3658 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9797 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4657 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9727 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7533 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5169 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2338 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2479 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6109 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8308 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5583 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9555 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9811 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0633 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.619 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1676 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2134 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0241 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0722 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9036 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5426 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7337 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7235 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.6933 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3758 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.6098 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4624 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8685 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5553 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 6.1163 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -179.0823 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) -177.1078 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) -2.3064 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 122.1912 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.5694 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.3533 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.6473 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.5921 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.4852 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.9999 -DE/DX = 0.0033 ! ! D12 D(1,2,3,5) -151.5162 -DE/DX = 0.0017 ! ! D13 D(1,2,3,9) 84.8566 -DE/DX = 0.0017 ! ! D14 D(34,2,3,4) 150.091 -DE/DX = 0.0016 ! ! D15 D(34,2,3,5) 33.5748 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -90.0525 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.3733 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) 179.7186 -DE/DX = 0.0004 ! ! D19 D(2,3,5,8) -59.9473 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -59.3093 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 61.0361 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -178.6298 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -176.4669 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -56.1215 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 64.2126 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 59.9995 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -60.3154 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) -179.9591 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) -179.2669 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 60.4183 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -59.2254 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.351 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 176.3341 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 56.6905 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) 179.5149 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.4673 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.5644 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.7194 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.2984 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.6699 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.3913 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.4092 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.5592 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.9682 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.2637 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.4612 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.3401 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.1083 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.1668 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.5397 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.2284 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.9533 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.0912 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.4605 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.2533 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.195 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.09 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.3583 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5439 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5695 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0295 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.857 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6091 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5379 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0435 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8965 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0704 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9655 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8175 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0776 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0379 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9111 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.933 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.016 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0336 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9133 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9826 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0357 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0755 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.93 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8715 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00923000 RMS(Int)= 0.00512135 Iteration 2 RMS(Cart)= 0.00013332 RMS(Int)= 0.00512119 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00512119 Iteration 1 RMS(Cart)= 0.00553103 RMS(Int)= 0.00310429 Iteration 2 RMS(Cart)= 0.00333028 RMS(Int)= 0.00345500 Iteration 3 RMS(Cart)= 0.00201071 RMS(Int)= 0.00394606 Iteration 4 RMS(Cart)= 0.00121599 RMS(Int)= 0.00431251 Iteration 5 RMS(Cart)= 0.00073611 RMS(Int)= 0.00455357 Iteration 6 RMS(Cart)= 0.00044587 RMS(Int)= 0.00470552 Iteration 7 RMS(Cart)= 0.00027017 RMS(Int)= 0.00479955 Iteration 8 RMS(Cart)= 0.00016374 RMS(Int)= 0.00485722 Iteration 9 RMS(Cart)= 0.00009925 RMS(Int)= 0.00489242 Iteration 10 RMS(Cart)= 0.00006016 RMS(Int)= 0.00491384 Iteration 11 RMS(Cart)= 0.00003647 RMS(Int)= 0.00492686 Iteration 12 RMS(Cart)= 0.00002211 RMS(Int)= 0.00493476 Iteration 13 RMS(Cart)= 0.00001340 RMS(Int)= 0.00493956 Iteration 14 RMS(Cart)= 0.00000813 RMS(Int)= 0.00494246 Iteration 15 RMS(Cart)= 0.00000493 RMS(Int)= 0.00494423 Iteration 16 RMS(Cart)= 0.00000299 RMS(Int)= 0.00494530 Iteration 17 RMS(Cart)= 0.00000181 RMS(Int)= 0.00494595 Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.00494634 Iteration 19 RMS(Cart)= 0.00000067 RMS(Int)= 0.00494658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085827 0.465322 -0.054363 2 6 0 0.747031 -0.256300 0.863164 3 6 0 1.835735 0.181604 1.813142 4 1 0 2.415597 0.998990 1.359614 5 6 0 2.810569 -0.983501 2.109746 6 1 0 3.287013 -1.340455 1.188053 7 1 0 3.602316 -0.679068 2.802083 8 1 0 2.288887 -1.839085 2.556835 9 14 0 1.091390 0.881173 3.445923 10 6 0 0.068219 -0.465752 4.298579 11 1 0 -0.363256 -0.100725 5.238145 12 1 0 -0.762243 -0.773925 3.652589 13 1 0 0.656451 -1.361355 4.529349 14 6 0 -0.022399 2.374136 3.108124 15 1 0 -0.450066 2.746010 4.046892 16 1 0 0.522031 3.203887 2.643230 17 1 0 -0.849936 2.103635 2.443509 18 6 0 2.516816 1.425328 4.573520 19 6 0 3.320041 2.529683 4.228591 20 6 0 4.379747 2.943722 5.036011 21 6 0 4.663940 2.258522 6.219343 22 6 0 3.883648 1.161344 6.585252 23 6 0 2.825582 0.753113 5.769809 24 1 0 2.230381 -0.104104 6.075930 25 1 0 4.097492 0.623385 7.505660 26 1 0 5.487951 2.579045 6.851820 27 1 0 4.982480 3.800433 4.744429 28 1 0 3.116806 3.082230 3.312556 29 6 0 0.331681 1.895958 -0.446464 30 1 0 0.545637 1.972651 -1.521409 31 1 0 -0.552980 2.520025 -0.259807 32 1 0 1.170374 2.342158 0.095238 33 1 0 -0.691905 -0.042815 -0.625572 34 1 0 0.443726 -1.298625 0.981941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341561 0.000000 3 C 2.574927 1.509799 0.000000 4 H 2.777041 2.146235 1.100021 0.000000 5 C 3.769174 2.518129 1.547820 2.156148 0.000000 6 H 3.879693 2.780729 2.193994 2.502359 1.097240 7 H 4.672751 3.477181 2.199902 2.510956 1.094931 8 H 4.120936 2.784070 2.200366 3.082866 1.097298 9 Si 3.665527 2.843073 1.925985 2.473882 2.866697 10 C 4.451439 3.508095 3.117785 4.036480 3.546764 11 H 5.341603 4.516347 4.079941 4.896366 4.543053 12 H 3.999556 3.213523 3.323566 4.301120 3.897341 13 H 4.967170 3.830178 3.339044 4.325858 3.261514 14 C 3.695485 3.542747 3.152274 3.300324 4.505129 15 H 4.723242 4.536852 4.097646 4.299484 5.319165 16 H 3.868723 3.897711 3.398390 3.177236 4.801690 17 H 3.130350 3.258387 3.362201 3.613693 4.800114 18 C 5.314943 4.441480 3.103290 3.243640 3.458168 19 C 5.750254 5.070323 3.681173 3.375214 4.134190 20 C 7.105781 6.391354 4.948553 4.599540 5.142803 21 C 7.970826 7.096136 5.632667 5.500767 5.552880 22 C 7.680650 6.677602 5.284589 5.430362 5.077599 23 C 6.442830 5.423509 4.118451 4.436031 4.051186 24 H 6.519497 5.421846 4.290540 4.847139 4.103726 25 H 8.559929 7.491474 6.141293 6.383082 5.775304 26 H 9.019209 8.147361 6.668934 6.488472 6.507486 27 H 7.624210 7.032803 5.620531 5.088610 5.877480 28 H 5.231748 4.770863 3.507565 2.940334 4.250965 29 C 1.503632 2.553401 3.210452 2.899857 4.579343 30 H 2.153065 3.270317 3.998928 3.570022 5.201350 31 H 2.161501 3.264824 3.933356 3.707900 5.403974 32 H 2.172817 2.742428 2.839346 2.225607 4.220010 33 H 1.090573 2.081454 3.519468 3.831826 4.542486 34 H 2.076902 1.092036 2.195373 3.051220 2.640681 6 7 8 9 10 6 H 0.000000 7 H 1.772552 0.000000 8 H 1.765914 1.769430 0.000000 9 Si 3.854136 3.025497 3.102302 0.000000 10 C 4.560824 3.843807 3.138644 1.894230 0.000000 11 H 5.591479 4.689845 4.152732 2.508421 1.096448 12 H 4.774031 4.447667 3.412424 2.493595 1.096331 13 H 4.252594 3.482397 2.604590 2.528224 1.096073 14 C 5.332641 4.749134 4.837064 1.893033 3.080642 15 H 6.232007 5.450001 5.544838 2.492964 3.263032 16 H 5.514862 4.958904 5.344231 2.522595 4.051218 17 H 5.527411 5.262562 5.040842 2.503596 3.299400 18 C 4.438935 2.957158 3.843873 1.897214 3.106026 19 C 4.921781 3.522881 4.790008 2.880459 4.421750 20 C 5.861315 4.326597 5.778689 4.194733 5.545953 21 C 6.337385 4.629703 5.987088 4.727797 5.677293 22 C 5.978690 4.216473 5.270103 4.210771 4.736435 23 C 5.058501 3.385537 4.163020 2.902460 3.354579 24 H 5.151347 3.595951 3.923979 3.030678 2.822181 25 H 6.665261 4.905632 5.815985 5.058119 5.263708 26 H 7.230828 5.529131 6.942678 5.814865 6.720366 27 H 6.476971 5.073804 6.621568 5.034757 6.522965 28 H 4.909443 3.826705 5.047366 2.994119 4.780617 29 C 4.677606 5.280234 5.176968 4.093607 5.306837 30 H 5.082617 5.921780 5.848104 5.115032 6.328190 31 H 5.634284 6.072549 5.917053 4.372896 5.484490 32 H 4.385891 4.729604 4.979289 3.656200 5.173700 33 H 4.561239 5.531182 4.715869 4.539930 5.000393 34 H 2.851055 3.697764 2.485359 3.352938 3.440170 11 12 13 14 15 11 H 0.000000 12 H 1.768156 0.000000 13 H 1.769571 1.768185 0.000000 14 C 3.283003 3.279344 4.053962 0.000000 15 H 3.087154 3.555681 4.281073 1.096574 0.000000 16 H 4.293923 4.300133 4.941350 1.095909 1.767735 17 H 3.592499 3.122485 4.315795 1.095308 1.772957 18 C 3.326466 4.054264 3.350896 3.081434 3.289973 19 C 4.637340 5.283053 4.724970 3.528675 3.780677 20 C 5.639645 6.494214 5.714309 4.839428 4.934019 21 C 5.639282 6.725134 5.658582 5.626262 5.577655 22 C 4.630736 5.824954 4.583181 5.368286 5.266452 23 C 3.343710 4.436999 3.273353 4.221763 4.203564 24 H 2.725591 3.908585 2.539654 4.474881 4.407373 25 H 5.056108 6.357331 4.963706 6.275106 6.094989 26 H 6.634888 7.780900 6.653120 6.664923 6.569287 27 H 6.636240 7.424197 6.738311 5.455330 5.577716 28 H 5.094107 5.480198 5.222966 3.224561 3.657166 29 C 6.065019 5.012702 5.956029 3.604042 4.639392 30 H 7.128572 6.002039 6.909381 4.681498 5.709245 31 H 6.093587 5.118665 6.282026 3.412588 4.313852 32 H 5.896540 5.108789 5.800126 3.240557 4.290045 33 H 5.873205 4.340752 5.489065 4.497819 5.446829 34 H 4.494603 2.976917 3.554335 4.269321 5.152850 16 17 18 19 20 16 H 0.000000 17 H 1.769954 0.000000 18 C 3.296734 4.041295 0.000000 19 C 3.285845 4.555957 1.408455 0.000000 20 C 4.546983 5.897151 2.447434 1.395110 0.000000 21 C 5.553170 6.684589 2.830740 2.417165 1.396617 22 C 5.568840 6.359934 2.446423 2.782778 2.413117 23 C 4.592182 5.137861 1.406527 2.403340 2.784359 24 H 5.064058 5.249470 2.162970 3.396594 3.871750 25 H 6.564003 7.231428 3.426236 3.870088 3.400412 26 H 6.539343 7.734858 3.917826 3.403469 2.158302 27 H 4.966539 6.495416 3.427803 2.155133 1.087318 28 H 2.682471 4.177072 2.166874 1.088914 2.141145 29 C 3.360523 3.129104 5.495138 5.584625 6.895083 30 H 4.342892 4.205396 6.429095 6.408596 7.657880 31 H 3.170322 2.751269 5.829499 5.928415 7.249621 32 H 2.766801 3.106915 4.765343 4.662708 5.922262 33 H 4.764429 3.748530 6.283462 6.802673 8.166675 34 H 4.799857 3.922386 4.961559 5.785315 7.065780 21 22 23 24 25 21 C 0.000000 22 C 1.395186 0.000000 23 C 2.418242 1.396819 0.000000 24 H 3.394816 2.143376 1.087564 0.000000 25 H 2.156189 1.087327 2.155867 2.461600 0.000000 26 H 1.087086 2.157480 3.404847 4.291044 2.487065 27 H 2.157389 3.400125 3.871662 4.959067 4.301306 28 H 3.394338 3.871485 3.398190 4.309838 4.958809 29 C 7.958197 7.912089 6.794681 7.081449 8.890278 30 H 8.772763 8.804458 7.736102 8.054242 9.794088 31 H 8.322501 8.269494 7.133928 7.400994 9.248060 32 H 7.051004 7.132774 6.120910 6.548013 8.150862 33 H 8.990778 8.624481 7.342147 7.311199 9.460396 34 H 7.608803 7.020087 5.727700 5.528810 7.720301 26 27 28 29 30 26 H 0.000000 27 H 2.487646 0.000000 28 H 4.289745 2.459028 0.000000 29 C 8.962068 7.225117 4.826426 0.000000 30 H 9.741927 7.892217 5.586527 1.098711 0.000000 31 H 9.331215 7.571205 5.152202 1.098602 1.760175 32 H 8.021782 6.186574 3.832419 1.093590 1.772111 33 H 10.048690 8.706671 6.307221 2.199693 2.529058 34 H 8.656559 7.794678 5.636401 3.501179 4.120484 31 32 33 34 31 H 0.000000 32 H 1.768515 0.000000 33 H 2.592533 3.110586 0.000000 34 H 4.137324 3.817009 2.334698 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0720819 0.3413412 0.3262197 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.9771435465 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005612 -0.000072 0.003563 Rot= 1.000000 -0.000052 -0.000262 -0.000053 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) = -796.940843551 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 0.002662755 -0.000887434 -0.002490735 2 6 -0.001790191 0.000682978 0.002837858 3 6 0.001265560 -0.001713582 -0.001167153 4 1 -0.000551324 0.000423136 0.000649009 5 6 0.000165506 0.001306811 -0.001603220 6 1 0.000113116 -0.000100839 0.000013799 7 1 -0.000058610 0.000075981 -0.000030060 8 1 -0.000218380 0.000296750 -0.000095835 9 14 -0.000427247 -0.000719326 0.000741645 10 6 -0.000081254 0.000144905 0.000253700 11 1 -0.000055125 -0.000090764 0.000034286 12 1 -0.000007583 -0.000005565 -0.000002763 13 1 0.000020830 -0.000002423 0.000005922 14 6 0.000103674 -0.000034119 -0.000185224 15 1 0.000041051 -0.000002435 -0.000015975 16 1 -0.000008494 0.000066709 -0.000028027 17 1 -0.000007501 -0.000027116 -0.000070088 18 6 0.000009494 0.000056662 0.000001543 19 6 0.000020244 -0.000024448 0.000032957 20 6 0.000014608 0.000007623 -0.000002361 21 6 -0.000000291 0.000001228 0.000003586 22 6 -0.000002189 -0.000003744 -0.000011546 23 6 0.000009329 -0.000011851 -0.000000410 24 1 -0.000012512 0.000004871 -0.000014835 25 1 0.000002740 0.000000908 -0.000000111 26 1 -0.000002225 0.000003540 -0.000000539 27 1 -0.000002276 0.000002489 0.000001514 28 1 -0.000003050 0.000028235 0.000007208 29 6 -0.000328655 0.000068090 0.000267549 30 1 -0.000016539 -0.000049000 0.000040325 31 1 0.000019819 0.000052496 0.000065396 32 1 0.000047305 0.000061243 -0.000066440 33 1 -0.000117234 0.000055976 0.000169059 34 1 -0.000805347 0.000332012 0.000659966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837858 RMS 0.000625928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001852887 RMS 0.000301148 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 --- 0.00036 0.00108 0.00151 0.00206 0.00297 Eigenvalues --- 0.00372 0.01205 0.01318 0.01854 0.02019 Eigenvalues --- 0.02052 0.02143 0.02187 0.02303 0.02412 Eigenvalues --- 0.02429 0.02510 0.02605 0.02906 0.03053 Eigenvalues --- 0.03159 0.03644 0.03952 0.04301 0.04557 Eigenvalues --- 0.04795 0.05142 0.05348 0.05427 0.05491 Eigenvalues --- 0.06819 0.06839 0.08188 0.08732 0.11310 Eigenvalues --- 0.12238 0.12705 0.12857 0.13206 0.13317 Eigenvalues --- 0.13589 0.13862 0.14281 0.14420 0.14556 Eigenvalues --- 0.14972 0.15199 0.15613 0.15889 0.15975 Eigenvalues --- 0.16015 0.16156 0.16315 0.16779 0.16865 Eigenvalues --- 0.17202 0.18705 0.19652 0.19853 0.20117 Eigenvalues --- 0.20654 0.21774 0.21972 0.23331 0.26581 Eigenvalues --- 0.28561 0.32535 0.32828 0.33466 0.33810 Eigenvalues --- 0.33876 0.33953 0.34056 0.34094 0.34186 Eigenvalues --- 0.34280 0.34374 0.34443 0.34573 0.34694 Eigenvalues --- 0.34732 0.34944 0.35108 0.35129 0.35137 Eigenvalues --- 0.35159 0.35260 0.35318 0.36133 0.41551 Eigenvalues --- 0.41749 0.45567 0.45806 0.46755 0.60688 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.46635691D-04 EMin= 3.63171044D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03013384 RMS(Int)= 0.00032939 Iteration 2 RMS(Cart)= 0.00046975 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002588 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000214 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53518 -0.00011 0.00000 -0.00002 -0.00002 2.53516 R2 2.84145 0.00000 0.00000 -0.00012 -0.00012 2.84133 R3 2.06088 -0.00003 0.00000 0.00000 0.00000 2.06088 R4 2.85311 -0.00079 0.00000 -0.00279 -0.00279 2.85031 R5 2.06365 -0.00002 0.00000 0.00016 0.00016 2.06381 R6 2.07874 -0.00024 0.00000 -0.00081 -0.00081 2.07793 R7 2.92496 -0.00152 0.00000 -0.00193 -0.00193 2.92303 R8 3.63958 0.00056 0.00000 0.00010 0.00010 3.63968 R9 2.07348 0.00007 0.00000 -0.00010 -0.00010 2.07338 R10 2.06912 -0.00004 0.00000 0.00020 0.00020 2.06932 R11 2.07359 -0.00016 0.00000 0.00007 0.00007 2.07366 R12 3.57958 0.00016 0.00000 0.00025 0.00025 3.57982 R13 3.57731 -0.00002 0.00000 -0.00011 -0.00011 3.57720 R14 3.58521 0.00006 0.00000 -0.00006 -0.00006 3.58515 R15 2.07199 0.00002 0.00000 -0.00003 -0.00003 2.07196 R16 2.07177 0.00001 0.00000 -0.00001 -0.00001 2.07175 R17 2.07128 0.00001 0.00000 0.00017 0.00017 2.07145 R18 2.07222 -0.00003 0.00000 -0.00014 -0.00014 2.07209 R19 2.07097 0.00006 0.00000 0.00020 0.00020 2.07116 R20 2.06983 0.00005 0.00000 0.00026 0.00026 2.07009 R21 2.66159 0.00002 0.00000 -0.00009 -0.00009 2.66150 R22 2.65795 -0.00001 0.00000 0.00014 0.00014 2.65809 R23 2.63638 0.00001 0.00000 0.00008 0.00008 2.63646 R24 2.05775 0.00001 0.00000 -0.00012 -0.00012 2.05763 R25 2.63922 0.00000 0.00000 -0.00008 -0.00008 2.63914 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 0.00005 0.00005 2.63657 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63961 0.00000 0.00000 -0.00014 -0.00014 2.63946 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05520 0.00000 0.00000 -0.00001 -0.00001 2.05519 R32 2.07626 -0.00005 0.00000 -0.00039 -0.00039 2.07587 R33 2.07606 0.00002 0.00000 0.00022 0.00022 2.07628 R34 2.06659 0.00003 0.00000 0.00030 0.00030 2.06689 A1 2.22628 0.00010 0.00000 -0.00039 -0.00042 2.22587 A2 2.04775 -0.00006 0.00000 0.00066 0.00063 2.04838 A3 2.00792 -0.00002 0.00000 0.00039 0.00036 2.00828 A4 2.25199 -0.00021 0.00000 -0.00246 -0.00257 2.24942 A5 2.03858 0.00004 0.00000 0.00008 -0.00003 2.03855 A6 1.99180 0.00019 0.00000 0.00133 0.00122 1.99302 A7 1.91369 0.00026 0.00000 0.00085 0.00067 1.91436 A8 1.93521 -0.00018 0.00000 -0.00539 -0.00543 1.92977 A9 1.93916 -0.00036 0.00000 -0.00006 -0.00006 1.93910 A10 1.88215 -0.00040 0.00000 -0.02094 -0.02101 1.86114 A11 1.85808 -0.00005 0.00000 0.01790 0.01794 1.87602 A12 1.93303 0.00074 0.00000 0.00785 0.00788 1.94091 A13 1.93627 0.00031 0.00000 0.00068 0.00068 1.93695 A14 1.94690 -0.00008 0.00000 -0.00042 -0.00042 1.94648 A15 1.94505 -0.00052 0.00000 -0.00070 -0.00070 1.94435 A16 1.88348 -0.00005 0.00000 0.00057 0.00057 1.88405 A17 1.87029 0.00011 0.00000 0.00000 0.00000 1.87029 A18 1.87857 0.00025 0.00000 -0.00010 -0.00010 1.87847 A19 1.90931 0.00035 0.00000 0.00217 0.00217 1.91148 A20 1.94182 -0.00043 0.00000 -0.01000 -0.01000 1.93182 A21 1.89407 0.00003 0.00000 0.00347 0.00347 1.89755 A22 1.90002 0.00007 0.00000 0.00302 0.00302 1.90304 A23 1.92010 -0.00020 0.00000 -0.00163 -0.00164 1.91846 A24 1.89854 0.00017 0.00000 0.00294 0.00294 1.90148 A25 1.94074 0.00016 0.00000 0.00012 0.00012 1.94086 A26 1.92176 -0.00002 0.00000 0.00098 0.00098 1.92275 A27 1.96698 -0.00005 0.00000 -0.00049 -0.00049 1.96650 A28 1.87592 -0.00006 0.00000 0.00002 0.00002 1.87594 A29 1.87843 -0.00006 0.00000 -0.00027 -0.00027 1.87816 A30 1.87643 0.00001 0.00000 -0.00038 -0.00038 1.87605 A31 1.92213 -0.00002 0.00000 0.00377 0.00377 1.92590 A32 1.96117 0.00006 0.00000 -0.00142 -0.00142 1.95975 A33 1.93695 -0.00004 0.00000 -0.00203 -0.00203 1.93492 A34 1.87564 -0.00002 0.00000 0.00047 0.00047 1.87611 A35 1.88447 0.00004 0.00000 0.00011 0.00011 1.88458 A36 1.88065 -0.00002 0.00000 -0.00086 -0.00086 1.87978 A37 2.10344 0.00011 0.00000 0.00195 0.00195 2.10538 A38 2.13337 -0.00009 0.00000 -0.00193 -0.00193 2.13143 A39 2.04636 -0.00002 0.00000 -0.00003 -0.00003 2.04633 A40 2.12251 0.00001 0.00000 -0.00011 -0.00011 2.12240 A41 2.09145 0.00001 0.00000 0.00011 0.00011 2.09156 A42 2.06922 -0.00002 0.00000 0.00000 0.00000 2.06922 A43 2.09362 0.00000 0.00000 0.00012 0.00012 2.09373 A44 2.09404 0.00000 0.00000 -0.00002 -0.00002 2.09403 A45 2.09552 0.00000 0.00000 -0.00010 -0.00010 2.09542 A46 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A47 2.09734 0.00000 0.00000 -0.00002 -0.00002 2.09732 A48 2.09810 0.00000 0.00000 0.00002 0.00002 2.09813 A49 2.09482 0.00000 0.00000 -0.00010 -0.00010 2.09472 A50 2.09565 0.00000 0.00000 0.00003 0.00003 2.09569 A51 2.09272 0.00000 0.00000 0.00006 0.00006 2.09278 A52 2.12132 0.00001 0.00000 0.00012 0.00012 2.12144 A53 2.08974 -0.00003 0.00000 -0.00015 -0.00015 2.08958 A54 2.07213 0.00001 0.00000 0.00003 0.00003 2.07216 A55 1.93198 -0.00010 0.00000 0.00110 0.00110 1.93308 A56 1.94390 0.00005 0.00000 -0.00103 -0.00103 1.94287 A57 1.96539 0.00011 0.00000 0.00002 0.00002 1.96541 A58 1.85812 0.00003 0.00000 0.00047 0.00047 1.85859 A59 1.88263 -0.00003 0.00000 -0.00017 -0.00018 1.88245 A60 1.87720 -0.00006 0.00000 -0.00037 -0.00037 1.87683 D1 0.08457 -0.00055 0.00000 0.00126 0.00125 0.08583 D2 -3.10334 0.00012 0.00000 -0.02826 -0.02824 -3.13158 D3 -3.11333 -0.00027 0.00000 0.01643 0.01642 -3.09691 D4 -0.01806 0.00040 0.00000 -0.01309 -0.01307 -0.03113 D5 2.13298 0.00016 0.00000 0.03495 0.03495 2.16793 D6 -2.08651 0.00017 0.00000 0.03559 0.03558 -2.05092 D7 0.02400 0.00020 0.00000 0.03438 0.03438 0.05838 D8 -0.95339 -0.00011 0.00000 0.02007 0.02007 -0.93333 D9 1.11030 -0.00010 0.00000 0.02070 0.02070 1.13101 D10 -3.06237 -0.00007 0.00000 0.01950 0.01950 -3.04287 D11 -0.52360 0.00142 0.00000 0.00000 0.00000 -0.52360 D12 -2.59998 0.00185 0.00000 0.02870 0.02872 -2.57126 D13 1.52552 0.00129 0.00000 0.02250 0.02252 1.54804 D14 2.66329 0.00076 0.00000 0.02889 0.02888 2.69217 D15 0.58691 0.00120 0.00000 0.05759 0.05761 0.64452 D16 -1.57078 0.00063 0.00000 0.05139 0.05140 -1.51937 D17 1.04608 -0.00002 0.00000 -0.00126 -0.00121 1.04487 D18 -3.13666 0.00008 0.00000 -0.00036 -0.00031 -3.13697 D19 -1.03645 -0.00002 0.00000 -0.00125 -0.00120 -1.03765 D20 -1.04921 0.00002 0.00000 0.01403 0.01394 -1.03527 D21 1.05123 0.00012 0.00000 0.01493 0.01484 1.06607 D22 -3.13174 0.00002 0.00000 0.01403 0.01395 -3.11780 D23 -3.07591 -0.00009 0.00000 0.00042 0.00045 -3.07546 D24 -0.97547 0.00001 0.00000 0.00132 0.00135 -0.97412 D25 1.12474 -0.00009 0.00000 0.00043 0.00046 1.12520 D26 1.05753 0.00000 0.00000 -0.01203 -0.01203 1.04550 D27 -1.04236 -0.00005 0.00000 -0.01087 -0.01087 -1.05324 D28 -3.13056 -0.00002 0.00000 -0.01064 -0.01064 -3.14119 D29 3.14023 0.00007 0.00000 -0.00014 -0.00016 3.14006 D30 1.04033 0.00002 0.00000 0.00102 0.00099 1.04132 D31 -1.04786 0.00006 0.00000 0.00125 0.00123 -1.04663 D32 -1.10140 -0.00005 0.00000 -0.01067 -0.01065 -1.11204 D33 3.08189 -0.00010 0.00000 -0.00951 -0.00949 3.07240 D34 0.99370 -0.00006 0.00000 -0.00928 -0.00925 0.98445 D35 3.13304 0.00013 0.00000 -0.00374 -0.00374 3.12930 D36 -1.07286 0.00015 0.00000 -0.00301 -0.00301 -1.07587 D37 1.02210 0.00012 0.00000 -0.00314 -0.00314 1.01896 D38 -1.02488 -0.00013 0.00000 -0.01279 -0.01279 -1.03767 D39 1.05240 -0.00011 0.00000 -0.01206 -0.01206 1.04035 D40 -3.13582 -0.00014 0.00000 -0.01219 -0.01219 3.13518 D41 1.05398 0.00000 0.00000 -0.00834 -0.00834 1.04564 D42 3.13126 0.00002 0.00000 -0.00761 -0.00761 3.12365 D43 -1.05696 -0.00001 0.00000 -0.00774 -0.00774 -1.06470 D44 3.12386 0.00011 0.00000 0.00509 0.00509 3.12895 D45 -1.06895 0.00011 0.00000 0.00732 0.00732 -1.06163 D46 1.03809 0.00010 0.00000 0.00381 0.00381 1.04190 D47 1.01849 -0.00010 0.00000 0.00668 0.00669 1.02518 D48 3.10886 -0.00010 0.00000 0.00892 0.00892 3.11778 D49 -1.06728 -0.00012 0.00000 0.00540 0.00541 -1.06187 D50 -1.07379 0.00000 0.00000 0.00514 0.00514 -1.06865 D51 1.01658 0.00000 0.00000 0.00738 0.00737 1.02396 D52 3.12363 -0.00002 0.00000 0.00386 0.00386 3.12749 D53 1.18875 -0.00024 0.00000 0.02827 0.02827 1.21702 D54 -1.94499 -0.00023 0.00000 0.03067 0.03067 -1.91432 D55 -3.00607 0.00009 0.00000 0.03207 0.03207 -2.97400 D56 0.14337 0.00010 0.00000 0.03447 0.03447 0.17784 D57 -0.92631 0.00016 0.00000 0.03657 0.03657 -0.88974 D58 2.22313 0.00018 0.00000 0.03897 0.03897 2.26210 D59 -3.13361 0.00001 0.00000 0.00219 0.00220 -3.13141 D60 0.00999 0.00002 0.00000 0.00295 0.00295 0.01295 D61 0.00052 0.00000 0.00000 -0.00010 -0.00010 0.00041 D62 -3.13907 0.00001 0.00000 0.00066 0.00066 -3.13841 D63 3.13474 -0.00001 0.00000 -0.00261 -0.00261 3.13213 D64 -0.00942 -0.00001 0.00000 -0.00261 -0.00261 -0.01202 D65 0.00075 0.00000 0.00000 -0.00029 -0.00029 0.00046 D66 3.13978 0.00000 0.00000 -0.00029 -0.00029 3.13949 D67 -0.00122 0.00000 0.00000 0.00032 0.00032 -0.00091 D68 -3.14098 0.00000 0.00000 0.00051 0.00051 -3.14046 D69 3.13838 -0.00001 0.00000 -0.00043 -0.00043 3.13795 D70 -0.00137 0.00000 0.00000 -0.00023 -0.00023 -0.00160 D71 0.00066 0.00000 0.00000 -0.00014 -0.00014 0.00051 D72 -3.14005 0.00000 0.00000 0.00001 0.00001 -3.14004 D73 3.14041 0.00000 0.00000 -0.00034 -0.00034 3.14007 D74 -0.00029 0.00000 0.00000 -0.00019 -0.00019 -0.00049 D75 0.00059 0.00000 0.00000 -0.00024 -0.00024 0.00034 D76 -3.14008 0.00000 0.00000 0.00010 0.00010 -3.13999 D77 3.14129 0.00000 0.00000 -0.00039 -0.00039 3.14090 D78 0.00062 0.00000 0.00000 -0.00005 -0.00005 0.00057 D79 -0.00131 0.00000 0.00000 0.00047 0.00047 -0.00084 D80 -3.14036 0.00000 0.00000 0.00047 0.00047 -3.13990 D81 3.13936 0.00000 0.00000 0.00013 0.00013 3.13949 D82 0.00031 0.00000 0.00000 0.00013 0.00013 0.00043 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.111137 0.001800 NO RMS Displacement 0.030125 0.001200 NO Predicted change in Energy=-1.264869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083835 0.452241 -0.054686 2 6 0 0.737415 -0.259356 0.876020 3 6 0 1.828381 0.187930 1.816638 4 1 0 2.414887 0.991485 1.348216 5 6 0 2.812255 -0.971890 2.098415 6 1 0 3.281183 -1.323339 1.170834 7 1 0 3.609016 -0.665229 2.784157 8 1 0 2.299550 -1.831662 2.547934 9 14 0 1.090078 0.888079 3.451972 10 6 0 0.062368 -0.453510 4.307867 11 1 0 -0.361683 -0.087340 5.250346 12 1 0 -0.773461 -0.756223 3.666243 13 1 0 0.646419 -1.353050 4.534328 14 6 0 -0.016546 2.382990 3.099866 15 1 0 -0.443979 2.769097 4.032891 16 1 0 0.532582 3.203841 2.624569 17 1 0 -0.844272 2.108142 2.437049 18 6 0 2.515482 1.429159 4.581018 19 6 0 3.300449 2.552822 4.257256 20 6 0 4.360895 2.961593 5.066463 21 6 0 4.664471 2.251309 6.229973 22 6 0 3.902600 1.134445 6.574619 23 6 0 2.843444 0.731992 5.757848 24 1 0 2.262463 -0.140613 6.047343 25 1 0 4.131509 0.576888 7.479605 26 1 0 5.489113 2.567724 6.863694 27 1 0 4.949044 3.833889 4.791792 28 1 0 3.081741 3.125319 3.357252 29 6 0 0.345127 1.872791 -0.472401 30 1 0 0.525097 1.933617 -1.554353 31 1 0 -0.520668 2.516214 -0.263618 32 1 0 1.209763 2.308438 0.036427 33 1 0 -0.709109 -0.053334 -0.606934 34 1 0 0.405134 -1.287815 1.032816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341548 0.000000 3 C 2.571994 1.508321 0.000000 4 H 2.773575 2.145107 1.099595 0.000000 5 C 3.756098 2.511357 1.546800 2.139052 0.000000 6 H 3.857151 2.773036 2.193543 2.477971 1.097185 7 H 4.662045 3.471571 2.198780 2.496512 1.095038 8 H 4.110868 2.776276 2.198988 3.069656 1.097334 9 Si 3.674116 2.841919 1.926037 2.488293 2.873585 10 C 4.455638 3.502993 3.120332 4.047455 3.565428 11 H 5.350980 4.513572 4.081973 4.909157 4.559712 12 H 4.005079 3.211693 3.328971 4.311995 3.919433 13 H 4.963328 3.819380 3.340284 4.333087 3.281737 14 C 3.699873 3.534960 3.141451 3.304002 4.501137 15 H 4.728075 4.531341 4.091188 4.305868 5.323555 16 H 3.866663 3.884985 3.380468 3.172802 4.786489 17 H 3.132433 3.247090 3.348910 3.613115 4.792855 18 C 5.325132 4.442929 3.107178 3.263846 3.466472 19 C 5.775109 5.090210 3.703554 3.418261 4.162033 20 C 7.128552 6.408114 4.966709 4.636123 5.165257 21 C 7.982218 7.098593 5.637240 5.520810 5.557831 22 C 7.680889 6.665966 5.276046 5.435901 5.065758 23 C 6.440439 5.408362 4.106032 4.438002 4.036785 24 H 6.506355 5.392815 4.265588 4.835978 4.072754 25 H 8.553639 7.471714 6.125756 6.380644 5.752942 26 H 9.030851 8.150046 6.673616 6.508140 6.511706 27 H 7.654681 7.058734 5.646511 5.134143 5.908947 28 H 5.270114 4.807119 3.545794 3.005689 4.294696 29 C 1.503570 2.553072 3.206009 2.894003 4.559389 30 H 2.153645 3.280384 4.013670 3.589405 5.197671 31 H 2.160801 3.253511 3.907224 3.679714 5.371634 32 H 2.172897 2.742552 2.836969 2.215283 4.192890 33 H 1.090571 2.081834 3.517210 3.830615 4.534608 34 H 2.076942 1.092119 2.194956 3.055126 2.651329 6 7 8 9 10 6 H 0.000000 7 H 1.772961 0.000000 8 H 1.765899 1.769482 0.000000 9 Si 3.859391 3.033774 3.110803 0.000000 10 C 4.578029 3.865906 3.162539 1.894362 0.000000 11 H 5.607190 4.709829 4.174668 2.508625 1.096433 12 H 4.794666 4.471292 3.442467 2.494478 1.096324 13 H 4.272698 3.509014 2.628245 2.528041 1.096163 14 C 5.322880 4.747210 4.840684 1.892975 3.084028 15 H 6.230267 5.457169 5.558690 2.495801 3.273712 16 H 5.492131 4.945666 5.337073 2.521538 4.053494 17 H 5.513414 5.257741 5.041624 2.502065 3.299093 18 C 4.448808 2.968331 3.848768 1.897180 3.104324 19 C 4.954896 3.552617 4.811162 2.881942 4.418796 20 C 5.890870 4.350642 5.793740 4.195746 5.542178 21 C 6.347163 4.636144 5.985058 4.727788 5.673614 22 C 5.968899 4.206260 5.251833 4.209739 4.733619 23 C 5.045463 3.373598 4.143874 2.900987 3.352946 24 H 5.120251 3.568867 3.886758 3.027977 2.822074 25 H 6.643380 4.884986 5.786066 5.056577 5.261136 26 H 7.240440 5.534381 6.939286 5.814857 6.716373 27 H 6.518442 5.105716 6.644786 5.036321 6.518863 28 H 4.960923 3.869717 5.083156 2.996821 4.777897 29 C 4.640678 5.263049 5.163833 4.114038 5.323776 30 H 5.062649 5.923447 5.844208 5.145449 6.346505 31 H 5.590518 6.038609 5.895972 4.364738 5.482487 32 H 4.332143 4.706286 4.963440 3.701039 5.214410 33 H 4.549264 5.524501 4.708256 4.538507 4.991051 34 H 2.879578 3.704007 2.485994 3.325053 3.396986 11 12 13 14 15 11 H 0.000000 12 H 1.768148 0.000000 13 H 1.769456 1.768002 0.000000 14 C 3.293359 3.278470 4.056501 0.000000 15 H 3.106154 3.559617 4.293309 1.096501 0.000000 16 H 4.304217 4.298016 4.942206 1.096013 1.768063 17 H 3.601065 3.117775 4.312840 1.095444 1.773078 18 C 3.320519 4.053376 3.352055 3.084602 3.294584 19 C 4.622541 5.281649 4.730379 3.517222 3.757373 20 C 5.624282 6.491871 5.718099 4.833661 4.918550 21 C 5.629492 6.722282 5.657859 5.632658 5.584938 22 C 4.629316 5.822270 4.577460 5.384467 5.293885 23 C 3.346895 4.435268 3.266699 4.239128 4.234669 24 H 2.743025 3.907102 2.524048 4.500009 4.455250 25 H 5.059602 6.354341 4.954309 6.296863 6.133572 26 H 6.624505 7.777670 6.652075 6.671792 6.576897 27 H 6.617410 7.421795 6.744124 5.442867 5.549271 28 H 5.075643 5.479455 5.231835 3.196355 3.607504 29 C 6.090281 5.029049 5.963570 3.626596 4.660870 30 H 7.153640 6.014659 6.920183 4.707130 5.731879 31 H 6.099800 5.120211 6.273243 3.403662 4.304628 32 H 5.949298 5.147902 5.827089 3.300613 4.349574 33 H 5.867673 4.331078 5.473508 4.489508 5.437315 34 H 4.451596 2.933703 3.510421 4.233830 5.116637 16 17 18 19 20 16 H 0.000000 17 H 1.769589 0.000000 18 C 3.302890 4.042965 0.000000 19 C 3.278808 4.548583 1.408408 0.000000 20 C 4.547254 5.893722 2.447358 1.395154 0.000000 21 C 5.565858 6.689770 2.830748 2.417246 1.396574 22 C 5.589484 6.371842 2.446507 2.782904 2.413098 23 C 4.611677 5.149830 1.406602 2.403342 2.784204 24 H 5.088541 5.267155 2.162941 3.396530 3.871592 25 H 6.589730 7.247793 3.426327 3.870208 3.400396 26 H 6.553017 7.740682 3.917833 3.403526 2.158251 27 H 4.959733 6.487335 3.427735 2.155162 1.087319 28 H 2.653527 4.158726 2.166843 1.088850 2.141131 29 C 3.376100 3.151977 5.517635 5.618365 6.927546 30 H 4.367713 4.223378 6.469845 6.469992 7.720446 31 H 3.150205 2.750427 5.819828 5.919508 7.241394 32 H 2.821134 3.165780 4.809505 4.716576 5.971391 33 H 4.753272 3.735784 6.285748 6.821213 8.184263 34 H 4.767063 3.881419 4.942192 5.790540 7.069358 21 22 23 24 25 21 C 0.000000 22 C 1.395211 0.000000 23 C 2.418133 1.396744 0.000000 24 H 3.394744 2.143325 1.087559 0.000000 25 H 2.156227 1.087321 2.155833 2.461608 0.000000 26 H 1.087085 2.157516 3.404757 4.291012 2.487140 27 H 2.157291 3.400076 3.871508 4.958910 4.301250 28 H 3.394327 3.871543 3.398185 4.309770 4.958862 29 C 7.982595 7.928510 6.808746 7.087809 8.902272 30 H 8.822193 8.838914 7.764466 8.068870 9.821371 31 H 8.313999 8.260513 7.124518 7.391399 9.239115 32 H 7.092129 7.167816 6.155384 6.575495 8.181428 33 H 8.996113 8.617041 7.331291 7.288159 9.445680 34 H 7.594590 6.986501 5.687786 5.469116 7.676202 26 27 28 29 30 26 H 0.000000 27 H 2.487494 0.000000 28 H 4.289695 2.459023 0.000000 29 C 8.986757 7.263173 4.870742 0.000000 30 H 9.793215 7.965921 5.663961 1.098504 0.000000 31 H 9.323020 7.563808 5.143837 1.098719 1.760409 32 H 8.061739 6.238807 3.898650 1.093750 1.771960 33 H 10.054759 8.733352 6.339492 2.199880 2.523657 34 H 8.643562 7.810817 5.660652 3.501244 4.133456 31 32 33 34 31 H 0.000000 32 H 1.768499 0.000000 33 H 2.599222 3.110298 0.000000 34 H 4.124135 3.817493 2.335436 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0740631 0.3403548 0.3253407 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.5773987410 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.002799 0.001888 0.001774 Rot= 1.000000 -0.000244 0.000211 -0.000250 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) = -796.940969810 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 0.002212216 -0.000848719 -0.002191159 2 6 -0.003913915 0.001813991 0.003639699 3 6 0.003689207 -0.003214006 -0.002652692 4 1 -0.002026686 0.002206132 0.001253005 5 6 -0.000009869 0.000024457 -0.000006475 6 1 0.000005096 0.000002539 -0.000010344 7 1 0.000002362 -0.000005451 -0.000008305 8 1 0.000006801 -0.000003475 0.000011551 9 14 0.000021148 -0.000008147 -0.000019614 10 6 -0.000052173 -0.000012440 0.000019979 11 1 0.000016812 0.000006169 -0.000000400 12 1 0.000016951 0.000002676 -0.000005147 13 1 0.000010198 0.000005445 -0.000009362 14 6 -0.000011377 0.000003596 0.000060277 15 1 0.000006830 0.000008928 0.000006187 16 1 -0.000024090 0.000018314 0.000000468 17 1 0.000042586 -0.000007087 -0.000016471 18 6 -0.000011791 -0.000018507 -0.000010298 19 6 -0.000010691 0.000001761 0.000011329 20 6 0.000006770 0.000001500 -0.000012013 21 6 0.000003334 -0.000008011 0.000009771 22 6 0.000004851 0.000017877 0.000001335 23 6 0.000010392 -0.000014109 -0.000014244 24 1 0.000001491 0.000010497 0.000011317 25 1 -0.000000073 0.000001247 0.000003148 26 1 -0.000002051 -0.000001518 0.000002284 27 1 -0.000007379 0.000000774 -0.000008301 28 1 -0.000004508 0.000013703 -0.000000423 29 6 -0.000002786 0.000010357 -0.000035901 30 1 -0.000003855 -0.000001744 -0.000006158 31 1 0.000000362 0.000003924 -0.000000340 32 1 0.000014473 -0.000013761 -0.000001463 33 1 0.000010816 -0.000004233 0.000001165 34 1 -0.000001451 0.000007321 -0.000022402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913915 RMS 0.000906468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513811 RMS 0.000302982 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= -1.26D-04 DEPred=-1.26D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.3487D-01 4.6901D-01 Trust test= 9.98D-01 RLast= 1.56D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00108 0.00152 0.00205 0.00296 Eigenvalues --- 0.00372 0.01209 0.01325 0.01859 0.02016 Eigenvalues --- 0.02052 0.02143 0.02187 0.02301 0.02412 Eigenvalues --- 0.02429 0.02511 0.02609 0.02903 0.03027 Eigenvalues --- 0.03161 0.03640 0.03950 0.04284 0.04545 Eigenvalues --- 0.04792 0.05136 0.05343 0.05420 0.05492 Eigenvalues --- 0.06819 0.06839 0.08177 0.08720 0.11315 Eigenvalues --- 0.12235 0.12739 0.12856 0.13207 0.13321 Eigenvalues --- 0.13620 0.13875 0.14279 0.14443 0.14561 Eigenvalues --- 0.14971 0.15198 0.15611 0.15888 0.15975 Eigenvalues --- 0.16013 0.16143 0.16322 0.16785 0.16880 Eigenvalues --- 0.17232 0.18708 0.19653 0.19851 0.20118 Eigenvalues --- 0.20664 0.21774 0.21972 0.23327 0.26643 Eigenvalues --- 0.28440 0.32540 0.32898 0.33465 0.33812 Eigenvalues --- 0.33883 0.33955 0.34060 0.34094 0.34186 Eigenvalues --- 0.34281 0.34374 0.34442 0.34573 0.34695 Eigenvalues --- 0.34728 0.34950 0.35108 0.35129 0.35138 Eigenvalues --- 0.35159 0.35262 0.35319 0.36165 0.41552 Eigenvalues --- 0.41749 0.45568 0.45806 0.46755 0.60694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.64754916D-06 EMin= 3.66543823D-04 Quartic linear search produced a step of 0.01205. Iteration 1 RMS(Cart)= 0.00898117 RMS(Int)= 0.00002752 Iteration 2 RMS(Cart)= 0.00004588 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53516 0.00001 0.00000 -0.00001 -0.00001 2.53515 R2 2.84133 0.00002 0.00000 0.00006 0.00006 2.84139 R3 2.06088 -0.00001 0.00000 -0.00002 -0.00002 2.06086 R4 2.85031 0.00007 -0.00003 0.00016 0.00013 2.85044 R5 2.06381 -0.00001 0.00000 -0.00003 -0.00003 2.06377 R6 2.07793 0.00000 -0.00001 0.00002 0.00001 2.07794 R7 2.92303 -0.00002 -0.00002 0.00010 0.00008 2.92310 R8 3.63968 0.00002 0.00000 -0.00011 -0.00011 3.63957 R9 2.07338 0.00001 0.00000 0.00000 0.00000 2.07338 R10 2.06932 -0.00001 0.00000 0.00000 0.00000 2.06932 R11 2.07366 0.00000 0.00000 0.00003 0.00003 2.07369 R12 3.57982 0.00000 0.00000 0.00005 0.00006 3.57988 R13 3.57720 0.00000 0.00000 -0.00005 -0.00005 3.57715 R14 3.58515 -0.00001 0.00000 0.00000 0.00000 3.58515 R15 2.07196 0.00000 0.00000 -0.00002 -0.00002 2.07194 R16 2.07175 -0.00001 0.00000 -0.00002 -0.00002 2.07173 R17 2.07145 0.00000 0.00000 0.00002 0.00003 2.07147 R18 2.07209 0.00001 0.00000 0.00000 0.00000 2.07209 R19 2.07116 0.00000 0.00000 0.00001 0.00001 2.07118 R20 2.07009 -0.00002 0.00000 -0.00004 -0.00004 2.07005 R21 2.66150 0.00000 0.00000 0.00000 0.00000 2.66151 R22 2.65809 0.00001 0.00000 0.00001 0.00001 2.65811 R23 2.63646 -0.00001 0.00000 -0.00001 -0.00001 2.63645 R24 2.05763 0.00001 0.00000 -0.00001 -0.00001 2.05761 R25 2.63914 0.00001 0.00000 0.00001 0.00000 2.63915 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63657 -0.00001 0.00000 -0.00001 -0.00001 2.63655 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63946 0.00001 0.00000 0.00002 0.00002 2.63948 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05519 -0.00001 0.00000 0.00001 0.00001 2.05519 R32 2.07587 0.00001 0.00000 -0.00002 -0.00002 2.07585 R33 2.07628 0.00000 0.00000 0.00001 0.00002 2.07629 R34 2.06689 0.00001 0.00000 0.00009 0.00009 2.06698 A1 2.22587 0.00003 -0.00001 -0.00008 -0.00008 2.22578 A2 2.04838 -0.00002 0.00001 -0.00004 -0.00004 2.04834 A3 2.00828 -0.00001 0.00000 0.00011 0.00011 2.00839 A4 2.24942 0.00009 -0.00003 0.00000 -0.00003 2.24939 A5 2.03855 0.00002 0.00000 -0.00008 -0.00008 2.03847 A6 1.99302 -0.00004 0.00001 0.00010 0.00011 1.99314 A7 1.91436 -0.00005 0.00001 -0.00061 -0.00061 1.91375 A8 1.92977 0.00024 -0.00007 -0.00030 -0.00036 1.92941 A9 1.93910 -0.00013 0.00000 0.00179 0.00179 1.94089 A10 1.86114 0.00089 -0.00025 -0.00027 -0.00053 1.86061 A11 1.87602 -0.00086 0.00022 -0.00058 -0.00036 1.87566 A12 1.94091 -0.00009 0.00009 -0.00014 -0.00005 1.94086 A13 1.93695 -0.00001 0.00001 -0.00017 -0.00016 1.93679 A14 1.94648 0.00001 -0.00001 0.00015 0.00014 1.94662 A15 1.94435 0.00001 -0.00001 0.00016 0.00015 1.94450 A16 1.88405 0.00000 0.00001 -0.00010 -0.00010 1.88395 A17 1.87029 0.00000 0.00000 0.00003 0.00003 1.87032 A18 1.87847 -0.00001 0.00000 -0.00007 -0.00007 1.87841 A19 1.91148 -0.00001 0.00003 0.00007 0.00010 1.91158 A20 1.93182 0.00006 -0.00012 0.00056 0.00044 1.93226 A21 1.89755 -0.00005 0.00004 -0.00038 -0.00034 1.89721 A22 1.90304 -0.00003 0.00004 -0.00036 -0.00032 1.90272 A23 1.91846 0.00003 -0.00002 0.00003 0.00001 1.91847 A24 1.90148 -0.00002 0.00004 0.00007 0.00011 1.90159 A25 1.94086 -0.00001 0.00000 -0.00024 -0.00024 1.94062 A26 1.92275 -0.00001 0.00001 0.00011 0.00012 1.92287 A27 1.96650 -0.00002 -0.00001 0.00001 0.00000 1.96649 A28 1.87594 0.00002 0.00000 0.00030 0.00030 1.87623 A29 1.87816 0.00001 0.00000 -0.00002 -0.00002 1.87814 A30 1.87605 0.00001 0.00000 -0.00014 -0.00014 1.87590 A31 1.92590 0.00000 0.00005 0.00010 0.00015 1.92605 A32 1.95975 0.00004 -0.00002 0.00061 0.00059 1.96034 A33 1.93492 -0.00004 -0.00002 -0.00061 -0.00063 1.93429 A34 1.87611 -0.00002 0.00001 0.00006 0.00007 1.87618 A35 1.88458 0.00003 0.00000 0.00019 0.00019 1.88477 A36 1.87978 -0.00001 -0.00001 -0.00036 -0.00037 1.87941 A37 2.10538 -0.00004 0.00002 -0.00010 -0.00008 2.10530 A38 2.13143 0.00005 -0.00002 0.00015 0.00012 2.13155 A39 2.04633 -0.00001 0.00000 -0.00006 -0.00006 2.04627 A40 2.12240 0.00001 0.00000 0.00005 0.00005 2.12245 A41 2.09156 0.00000 0.00000 0.00003 0.00003 2.09159 A42 2.06922 -0.00001 0.00000 -0.00008 -0.00008 2.06914 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09403 -0.00001 0.00000 -0.00007 -0.00007 2.09396 A45 2.09542 0.00001 0.00000 0.00006 0.00006 2.09549 A46 2.08774 -0.00001 0.00000 -0.00003 -0.00003 2.08770 A47 2.09732 0.00001 0.00000 0.00004 0.00004 2.09736 A48 2.09813 0.00000 0.00000 -0.00001 -0.00001 2.09812 A49 2.09472 0.00001 0.00000 0.00003 0.00003 2.09475 A50 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A51 2.09278 0.00000 0.00000 -0.00002 -0.00002 2.09276 A52 2.12144 0.00000 0.00000 0.00001 0.00001 2.12146 A53 2.08958 0.00001 0.00000 0.00005 0.00005 2.08963 A54 2.07216 -0.00001 0.00000 -0.00006 -0.00006 2.07210 A55 1.93308 0.00000 0.00001 -0.00002 -0.00001 1.93307 A56 1.94287 0.00001 -0.00001 0.00020 0.00019 1.94305 A57 1.96541 -0.00002 0.00000 -0.00027 -0.00027 1.96514 A58 1.85859 0.00000 0.00001 0.00004 0.00004 1.85863 A59 1.88245 0.00000 0.00000 0.00001 0.00001 1.88246 A60 1.87683 0.00001 0.00000 0.00007 0.00006 1.87689 D1 0.08583 -0.00061 0.00002 0.00026 0.00027 0.08610 D2 -3.13158 0.00068 -0.00034 0.00060 0.00026 -3.13132 D3 -3.09691 -0.00063 0.00020 -0.00017 0.00002 -3.09689 D4 -0.03113 0.00067 -0.00016 0.00017 0.00001 -0.03112 D5 2.16793 -0.00001 0.00042 0.00305 0.00347 2.17140 D6 -2.05092 0.00000 0.00043 0.00321 0.00364 -2.04729 D7 0.05838 0.00000 0.00041 0.00324 0.00366 0.06204 D8 -0.93333 0.00001 0.00024 0.00348 0.00372 -0.92961 D9 1.13101 0.00001 0.00025 0.00364 0.00388 1.13489 D10 -3.04287 0.00002 0.00023 0.00367 0.00391 -3.03897 D11 -0.52360 0.00251 0.00000 0.00000 0.00000 -0.52360 D12 -2.57126 0.00131 0.00035 0.00088 0.00123 -2.57003 D13 1.54804 0.00134 0.00027 0.00001 0.00028 1.54831 D14 2.69217 0.00124 0.00035 -0.00033 0.00002 2.69219 D15 0.64452 0.00004 0.00069 0.00056 0.00125 0.64577 D16 -1.51937 0.00007 0.00062 -0.00032 0.00030 -1.51908 D17 1.04487 0.00022 -0.00001 -0.00123 -0.00124 1.04363 D18 -3.13697 0.00022 0.00000 -0.00138 -0.00138 -3.13835 D19 -1.03765 0.00022 -0.00001 -0.00125 -0.00127 -1.03892 D20 -1.03527 -0.00039 0.00017 -0.00017 0.00000 -1.03527 D21 1.06607 -0.00039 0.00018 -0.00032 -0.00014 1.06593 D22 -3.11780 -0.00039 0.00017 -0.00019 -0.00002 -3.11782 D23 -3.07546 0.00017 0.00001 0.00076 0.00077 -3.07470 D24 -0.97412 0.00016 0.00002 0.00061 0.00063 -0.97349 D25 1.12520 0.00016 0.00001 0.00074 0.00074 1.12594 D26 1.04550 0.00027 -0.00014 0.00147 0.00132 1.04682 D27 -1.05324 0.00027 -0.00013 0.00151 0.00138 -1.05186 D28 -3.14119 0.00028 -0.00013 0.00132 0.00120 -3.14000 D29 3.14006 -0.00040 0.00000 0.00141 0.00141 3.14147 D30 1.04132 -0.00040 0.00001 0.00145 0.00146 1.04279 D31 -1.04663 -0.00039 0.00001 0.00126 0.00128 -1.04535 D32 -1.11204 0.00012 -0.00013 0.00066 0.00053 -1.11151 D33 3.07240 0.00011 -0.00011 0.00070 0.00059 3.07299 D34 0.98445 0.00013 -0.00011 0.00052 0.00040 0.98485 D35 3.12930 -0.00004 -0.00005 -0.00288 -0.00293 3.12637 D36 -1.07587 -0.00003 -0.00004 -0.00259 -0.00263 -1.07850 D37 1.01896 -0.00004 -0.00004 -0.00269 -0.00273 1.01624 D38 -1.03767 0.00002 -0.00015 -0.00237 -0.00252 -1.04019 D39 1.04035 0.00003 -0.00015 -0.00208 -0.00223 1.03812 D40 3.13518 0.00002 -0.00015 -0.00218 -0.00233 3.13285 D41 1.04564 0.00000 -0.00010 -0.00248 -0.00258 1.04305 D42 3.12365 0.00001 -0.00009 -0.00219 -0.00229 3.12137 D43 -1.06470 0.00001 -0.00009 -0.00229 -0.00238 -1.06708 D44 3.12895 0.00001 0.00006 -0.00255 -0.00249 3.12646 D45 -1.06163 0.00001 0.00009 -0.00199 -0.00190 -1.06354 D46 1.04190 0.00000 0.00005 -0.00246 -0.00241 1.03949 D47 1.02518 0.00000 0.00008 -0.00276 -0.00268 1.02250 D48 3.11778 0.00000 0.00011 -0.00220 -0.00210 3.11568 D49 -1.06187 -0.00001 0.00007 -0.00267 -0.00261 -1.06448 D50 -1.06865 -0.00002 0.00006 -0.00263 -0.00257 -1.07122 D51 1.02396 -0.00001 0.00009 -0.00207 -0.00199 1.02197 D52 3.12749 -0.00003 0.00005 -0.00254 -0.00250 3.12500 D53 1.21702 0.00002 0.00034 0.01212 0.01246 1.22948 D54 -1.91432 0.00003 0.00037 0.01346 0.01383 -1.90049 D55 -2.97400 0.00000 0.00039 0.01200 0.01239 -2.96162 D56 0.17784 0.00001 0.00042 0.01334 0.01375 0.19159 D57 -0.88974 -0.00002 0.00044 0.01162 0.01207 -0.87767 D58 2.26210 -0.00001 0.00047 0.01296 0.01343 2.27554 D59 -3.13141 0.00001 0.00003 0.00169 0.00171 -3.12970 D60 0.01295 0.00001 0.00004 0.00171 0.00174 0.01469 D61 0.00041 0.00001 0.00000 0.00041 0.00041 0.00083 D62 -3.13841 0.00000 0.00001 0.00043 0.00044 -3.13797 D63 3.13213 -0.00001 -0.00003 -0.00148 -0.00151 3.13063 D64 -0.01202 -0.00001 -0.00003 -0.00192 -0.00196 -0.01398 D65 0.00046 0.00000 0.00000 -0.00018 -0.00018 0.00028 D66 3.13949 -0.00001 0.00000 -0.00063 -0.00063 3.13886 D67 -0.00091 -0.00001 0.00000 -0.00030 -0.00030 -0.00121 D68 -3.14046 0.00000 0.00001 -0.00010 -0.00009 -3.14056 D69 3.13795 0.00000 -0.00001 -0.00032 -0.00033 3.13763 D70 -0.00160 0.00000 0.00000 -0.00012 -0.00012 -0.00172 D71 0.00051 0.00000 0.00000 -0.00005 -0.00006 0.00046 D72 -3.14004 0.00000 0.00000 0.00013 0.00013 -3.13991 D73 3.14007 0.00000 0.00000 -0.00026 -0.00026 3.13981 D74 -0.00049 0.00000 0.00000 -0.00007 -0.00008 -0.00056 D75 0.00034 0.00001 0.00000 0.00028 0.00028 0.00062 D76 -3.13999 0.00000 0.00000 0.00028 0.00028 -3.13970 D77 3.14090 0.00000 0.00000 0.00010 0.00010 3.14099 D78 0.00057 0.00000 0.00000 0.00010 0.00010 0.00067 D79 -0.00084 0.00000 0.00001 -0.00016 -0.00016 -0.00100 D80 -3.13990 0.00000 0.00001 0.00028 0.00029 -3.13961 D81 3.13949 0.00000 0.00000 -0.00016 -0.00016 3.13933 D82 0.00043 0.00000 0.00000 0.00028 0.00029 0.00072 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.032775 0.001800 NO RMS Displacement 0.008983 0.001200 NO Predicted change in Energy=-8.845000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086720 0.451000 -0.056894 2 6 0 0.736847 -0.260568 0.876244 3 6 0 1.826224 0.186126 1.819092 4 1 0 2.414768 0.988186 1.350651 5 6 0 2.808301 -0.974766 2.102940 6 1 0 3.277681 -1.327505 1.176077 7 1 0 3.604860 -0.668657 2.789164 8 1 0 2.294126 -1.833564 2.552676 9 14 0 1.088183 0.889463 3.453108 10 6 0 0.058843 -0.449705 4.310900 11 1 0 -0.362504 -0.082295 5.254097 12 1 0 -0.778726 -0.750744 3.670774 13 1 0 0.641231 -1.350559 4.536486 14 6 0 -0.017077 2.384933 3.099238 15 1 0 -0.446245 2.771096 4.031444 16 1 0 0.532669 3.205808 2.624683 17 1 0 -0.843417 2.109959 2.434781 18 6 0 2.514236 1.430443 4.581381 19 6 0 3.291049 2.561475 4.263661 20 6 0 4.353130 2.969370 5.071159 21 6 0 4.666438 2.250940 6.227067 22 6 0 3.912534 1.126910 6.565857 23 6 0 2.851831 0.725248 5.750689 24 1 0 2.277051 -0.152904 6.035765 25 1 0 4.148853 0.563111 7.465053 26 1 0 5.492299 2.566674 6.859538 27 1 0 4.934818 3.847429 4.801138 28 1 0 3.064560 3.140594 3.369849 29 6 0 0.351615 1.870586 -0.475726 30 1 0 0.530769 1.930232 -1.557867 31 1 0 -0.512028 2.516757 -0.266476 32 1 0 1.218121 2.303826 0.032080 33 1 0 -0.705650 -0.053969 -0.610499 34 1 0 0.402476 -1.288288 1.033328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341544 0.000000 3 C 2.572034 1.508390 0.000000 4 H 2.773006 2.144730 1.099600 0.000000 5 C 3.755622 2.511132 1.546840 2.138688 0.000000 6 H 3.855584 2.772020 2.193462 2.477401 1.097186 7 H 4.661651 3.471498 2.198918 2.496150 1.095039 8 H 4.111172 2.776664 2.199142 3.069477 1.097348 9 Si 3.676315 2.843630 1.925979 2.487951 2.873519 10 C 4.459783 3.506040 3.120420 4.047343 3.565150 11 H 5.356569 4.517294 4.081891 4.908774 4.558541 12 H 4.011071 3.216618 3.330498 4.313381 3.921103 13 H 4.965102 3.820287 3.339138 4.331825 3.280177 14 C 3.702977 3.536775 3.141860 3.304895 4.501438 15 H 4.730898 4.532767 4.091538 4.307066 5.323784 16 H 3.870231 3.887735 3.382416 3.175422 4.788310 17 H 3.134605 3.247410 3.347714 3.612407 4.791732 18 C 5.325950 4.443722 3.106754 3.262377 3.466147 19 C 5.778324 5.095338 3.709974 3.424724 4.172141 20 C 7.130314 6.411499 4.970678 4.639453 5.172333 21 C 7.981338 7.097933 5.635646 5.517608 5.555742 22 C 7.678185 6.661964 5.269680 5.427791 5.055096 23 C 6.438095 5.404184 4.098777 4.429503 4.024676 24 H 6.502519 5.385581 4.254235 4.824039 4.052752 25 H 8.549455 7.465429 6.116665 6.369745 5.737107 26 H 9.029584 8.149075 6.671821 6.504664 6.509290 27 H 7.657693 7.064233 5.653414 5.141185 5.920803 28 H 5.276743 4.817076 3.559101 3.021962 4.313573 29 C 1.503600 2.553046 3.205942 2.893248 4.558602 30 H 2.153655 3.281306 4.015465 3.591153 5.198814 31 H 2.160966 3.252542 3.904979 3.676652 5.369306 32 H 2.172775 2.742326 2.836874 2.213934 4.191217 33 H 1.090560 2.081798 3.517235 3.830039 4.534145 34 H 2.076874 1.092102 2.195081 3.054888 2.651483 6 7 8 9 10 6 H 0.000000 7 H 1.772900 0.000000 8 H 1.765928 1.769451 0.000000 9 Si 3.859238 3.033517 3.111263 0.000000 10 C 4.578052 3.864953 3.162737 1.894392 0.000000 11 H 5.606401 4.707408 4.174003 2.508459 1.096424 12 H 4.796937 4.472114 3.444570 2.494595 1.096315 13 H 4.271270 3.507310 2.626948 2.528077 1.096176 14 C 5.323173 4.747524 4.841085 1.892948 3.083676 15 H 6.230512 5.457712 5.558712 2.495893 3.272120 16 H 5.494040 4.947413 5.338837 2.521970 4.053469 17 H 5.512163 5.256754 5.040779 2.501535 3.299360 18 C 4.448058 2.967781 3.849393 1.897179 3.104363 19 C 4.965634 3.564600 4.820548 2.881881 4.417759 20 C 5.898423 4.359204 5.800899 4.195710 5.541568 21 C 6.344006 4.633592 5.984328 4.727830 5.674074 22 C 5.956250 4.193105 5.243020 4.209815 4.735132 23 C 5.032118 3.358669 4.133502 2.901086 3.354742 24 H 5.098776 3.545349 3.867405 3.028210 2.825544 25 H 6.624545 4.865915 5.771959 5.056670 5.263332 26 H 7.236773 5.531522 6.938260 5.814898 6.716885 27 H 6.532007 5.119753 6.656013 5.036204 6.517732 28 H 4.982165 3.890953 5.099371 2.996763 4.775998 29 C 4.638761 5.262211 5.163845 4.115929 5.327406 30 H 5.062887 5.924604 5.845695 5.148182 6.350530 31 H 5.587594 6.035940 5.894694 4.363951 5.484356 32 H 4.328635 4.704645 4.962780 3.704151 5.218635 33 H 4.547600 5.524132 4.708640 4.541013 4.996120 34 H 2.879013 3.704344 2.486782 3.326880 3.400556 11 12 13 14 15 11 H 0.000000 12 H 1.768326 0.000000 13 H 1.769447 1.767912 0.000000 14 C 3.293926 3.277076 4.056224 0.000000 15 H 3.105436 3.555838 4.292518 1.096501 0.000000 16 H 4.304273 4.297483 4.942394 1.096020 1.768113 17 H 3.603581 3.116967 4.312369 1.095423 1.773183 18 C 3.319119 4.053440 3.353227 3.084695 3.296093 19 C 4.617243 5.280661 4.732861 3.511517 3.750365 20 C 5.619905 6.491246 5.720652 4.829985 4.914705 21 C 5.628580 6.722689 5.659607 5.633522 5.588457 22 C 4.632368 5.823659 4.577949 5.389054 5.303353 23 C 3.351221 4.436839 3.266500 4.244453 4.244833 24 H 2.753769 3.910035 2.521532 4.508528 4.470282 25 H 5.065295 6.356398 4.953994 6.303519 6.146527 26 H 6.623684 7.778125 6.653882 6.672788 6.580745 27 H 6.611318 7.420613 6.747148 5.436600 5.541368 28 H 5.067758 5.477583 5.234885 3.184453 3.591655 29 C 6.095456 5.034134 5.965058 3.630545 4.664984 30 H 7.158984 6.020058 6.922205 4.711212 5.736026 31 H 6.103618 5.123439 6.273323 3.404466 4.305942 32 H 5.954948 5.153434 5.828979 3.307529 4.356990 33 H 5.874694 4.338218 5.476010 4.492719 5.440212 34 H 4.455840 2.939442 3.511837 4.235158 5.117385 16 17 18 19 20 16 H 0.000000 17 H 1.769339 0.000000 18 C 3.302605 4.042706 0.000000 19 C 3.272625 4.543400 1.408410 0.000000 20 C 4.542804 5.890092 2.447389 1.395152 0.000000 21 C 5.565697 6.690277 2.830807 2.417247 1.396576 22 C 5.592687 6.375832 2.446530 2.782862 2.413070 23 C 4.615582 5.154370 1.406609 2.403308 2.784195 24 H 5.095026 5.274937 2.162978 3.396527 3.871584 25 H 6.594681 7.253905 3.426339 3.870167 3.400374 26 H 6.552894 7.741341 3.917892 3.403542 2.158279 27 H 4.952529 6.481238 3.427730 2.155119 1.087317 28 H 2.640075 4.148354 2.166861 1.088842 2.141071 29 C 3.380552 3.155385 5.517698 5.619554 6.927293 30 H 4.372736 4.226337 6.471035 6.473623 7.722320 31 H 3.150395 2.751744 5.817223 5.915027 7.236365 32 H 2.829312 3.171828 4.810286 4.719077 5.971896 33 H 4.756677 3.738355 6.287031 6.824338 8.186151 34 H 4.769304 3.881290 4.943654 5.796515 7.073854 21 22 23 24 25 21 C 0.000000 22 C 1.395204 0.000000 23 C 2.418154 1.396753 0.000000 24 H 3.394736 2.143297 1.087562 0.000000 25 H 2.156217 1.087323 2.155829 2.461541 0.000000 26 H 1.087085 2.157505 3.404770 4.290981 2.487119 27 H 2.157331 3.400077 3.871497 4.958900 4.301271 28 H 3.394288 3.871491 3.398168 4.309803 4.958811 29 C 7.980588 7.925722 6.806697 7.085290 8.898566 30 H 8.821099 8.836093 7.762364 8.065495 9.816956 31 H 8.309830 8.257675 7.122593 7.390826 9.236725 32 H 7.090243 7.164860 6.153324 6.572753 8.177308 33 H 8.995790 8.615229 7.329908 7.285542 9.442538 34 H 7.594895 6.983019 5.683939 5.461457 7.670079 26 27 28 29 30 26 H 0.000000 27 H 2.487595 0.000000 28 H 4.289665 2.458875 0.000000 29 C 8.984278 7.263536 4.874571 0.000000 30 H 9.791554 7.969205 5.671636 1.098491 0.000000 31 H 9.318504 7.557747 5.138484 1.098728 1.760434 32 H 8.059271 6.240229 3.905153 1.093799 1.771992 33 H 10.054043 8.736223 6.345304 2.199974 2.522557 34 H 8.643596 7.817551 5.671069 3.501187 4.133959 31 32 33 34 31 H 0.000000 32 H 1.768585 0.000000 33 H 2.600860 3.110144 0.000000 34 H 4.123612 3.817205 2.335306 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0728260 0.3404645 0.3253330 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.5268519576 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000634 -0.000220 0.000271 Rot= 1.000000 0.000008 -0.000037 -0.000053 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) = -796.940970727 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 0.002234887 -0.000839493 -0.002202730 2 6 -0.003980256 0.001852303 0.003746649 3 6 0.003783146 -0.003243230 -0.002799514 4 1 -0.002028584 0.002243122 0.001274679 5 6 -0.000002524 -0.000000756 0.000016045 6 1 0.000001527 -0.000002027 -0.000004316 7 1 -0.000002935 0.000004530 -0.000006751 8 1 -0.000000680 0.000002496 -0.000000880 9 14 -0.000009289 -0.000013989 -0.000001356 10 6 -0.000012982 -0.000022041 0.000014257 11 1 0.000005244 0.000004182 -0.000004293 12 1 0.000003984 0.000002697 -0.000005995 13 1 0.000004017 0.000006146 0.000000787 14 6 0.000013294 0.000003667 0.000012598 15 1 0.000001382 0.000001805 -0.000002315 16 1 -0.000011524 0.000004863 0.000006356 17 1 0.000001777 -0.000003297 -0.000010512 18 6 0.000008078 0.000000450 -0.000032384 19 6 0.000001860 -0.000010326 -0.000003181 20 6 0.000006434 0.000003263 0.000009756 21 6 0.000001517 0.000008716 0.000001888 22 6 -0.000007138 -0.000002240 -0.000004118 23 6 -0.000009005 0.000005633 0.000012483 24 1 0.000002666 -0.000002697 0.000000019 25 1 0.000000734 0.000000669 0.000002163 26 1 -0.000001504 -0.000000627 0.000000753 27 1 -0.000003679 0.000000815 -0.000002573 28 1 -0.000004502 0.000006038 0.000004493 29 6 0.000017325 0.000003816 -0.000008951 30 1 -0.000001828 -0.000003653 0.000000638 31 1 -0.000001855 0.000002521 0.000000376 32 1 -0.000009008 -0.000005641 -0.000004812 33 1 0.000003383 -0.000002579 -0.000001508 34 1 -0.000003960 -0.000005136 -0.000007749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980256 RMS 0.000925176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002533007 RMS 0.000304209 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= -9.17D-07 DEPred=-8.85D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.53D-02 DXMaxT set to 4.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00042 0.00108 0.00146 0.00208 0.00279 Eigenvalues --- 0.00369 0.01217 0.01327 0.01861 0.02007 Eigenvalues --- 0.02053 0.02143 0.02186 0.02312 0.02414 Eigenvalues --- 0.02429 0.02512 0.02606 0.02927 0.03012 Eigenvalues --- 0.03187 0.03641 0.03942 0.04265 0.04543 Eigenvalues --- 0.04783 0.05139 0.05312 0.05417 0.05492 Eigenvalues --- 0.06821 0.06837 0.08172 0.08623 0.11349 Eigenvalues --- 0.12114 0.12807 0.12875 0.13196 0.13322 Eigenvalues --- 0.13449 0.13872 0.14278 0.14345 0.14560 Eigenvalues --- 0.14973 0.15126 0.15610 0.15882 0.15975 Eigenvalues --- 0.16003 0.16115 0.16332 0.16782 0.16883 Eigenvalues --- 0.17188 0.18690 0.19655 0.19852 0.20118 Eigenvalues --- 0.20688 0.21774 0.21970 0.23318 0.26409 Eigenvalues --- 0.28121 0.32466 0.32622 0.33462 0.33806 Eigenvalues --- 0.33865 0.33952 0.34065 0.34094 0.34185 Eigenvalues --- 0.34293 0.34394 0.34442 0.34563 0.34674 Eigenvalues --- 0.34748 0.34938 0.35107 0.35129 0.35138 Eigenvalues --- 0.35159 0.35254 0.35314 0.35926 0.41560 Eigenvalues --- 0.41748 0.45565 0.45807 0.46754 0.60642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.30544195D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05109 -0.05109 Iteration 1 RMS(Cart)= 0.00124607 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000015 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 2.53515 0.00001 0.00000 0.00001 0.00001 2.53516 R2 2.84139 0.00000 0.00000 0.00001 0.00002 2.84141 R3 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R4 2.85044 0.00001 0.00001 0.00001 0.00002 2.85046 R5 2.06377 0.00000 0.00000 0.00001 0.00001 2.06378 R6 2.07794 0.00001 0.00000 0.00002 0.00002 2.07796 R7 2.92310 -0.00001 0.00000 0.00000 0.00000 2.92311 R8 3.63957 -0.00001 -0.00001 -0.00008 -0.00008 3.63949 R9 2.07338 0.00001 0.00000 0.00001 0.00001 2.07340 R10 2.06932 -0.00001 0.00000 -0.00002 -0.00002 2.06931 R11 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R12 3.57988 0.00001 0.00000 0.00003 0.00003 3.57991 R13 3.57715 0.00000 0.00000 0.00000 -0.00001 3.57715 R14 3.58515 0.00000 0.00000 -0.00002 -0.00002 3.58513 R15 2.07194 0.00000 0.00000 -0.00001 -0.00002 2.07193 R16 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R17 2.07147 0.00000 0.00000 -0.00002 -0.00001 2.07146 R18 2.07209 0.00000 0.00000 0.00000 0.00000 2.07208 R19 2.07118 0.00000 0.00000 0.00000 0.00001 2.07118 R20 2.07005 0.00000 0.00000 0.00001 0.00001 2.07006 R21 2.66151 0.00000 0.00000 -0.00001 -0.00001 2.66150 R22 2.65811 0.00001 0.00000 0.00002 0.00002 2.65813 R23 2.63645 0.00001 0.00000 0.00002 0.00002 2.63647 R24 2.05761 0.00000 0.00000 0.00001 0.00001 2.05762 R25 2.63915 0.00000 0.00000 -0.00001 -0.00001 2.63914 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63655 0.00000 0.00000 0.00001 0.00001 2.63656 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63948 0.00000 0.00000 -0.00001 0.00000 2.63948 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07585 0.00000 0.00000 -0.00001 -0.00001 2.07584 R33 2.07629 0.00000 0.00000 0.00001 0.00001 2.07631 R34 2.06698 -0.00001 0.00000 -0.00002 -0.00001 2.06697 A1 2.22578 0.00001 0.00000 0.00003 0.00002 2.22581 A2 2.04834 -0.00001 0.00000 -0.00002 -0.00003 2.04832 A3 2.00839 0.00000 0.00001 -0.00001 0.00000 2.00839 A4 2.24939 0.00005 0.00000 0.00004 0.00004 2.24942 A5 2.03847 0.00005 0.00000 -0.00008 -0.00009 2.03839 A6 1.99314 -0.00003 0.00001 0.00005 0.00006 1.99319 A7 1.91375 0.00000 -0.00003 -0.00008 -0.00011 1.91364 A8 1.92941 0.00030 -0.00002 -0.00007 -0.00009 1.92932 A9 1.94089 -0.00027 0.00009 0.00009 0.00018 1.94107 A10 1.86061 0.00087 -0.00003 -0.00002 -0.00004 1.86057 A11 1.87566 -0.00085 -0.00002 0.00013 0.00011 1.87577 A12 1.94086 -0.00003 0.00000 -0.00005 -0.00005 1.94081 A13 1.93679 0.00000 -0.00001 -0.00002 -0.00003 1.93676 A14 1.94662 -0.00001 0.00001 -0.00004 -0.00003 1.94659 A15 1.94450 0.00000 0.00001 -0.00001 0.00000 1.94450 A16 1.88395 0.00000 0.00000 0.00001 0.00001 1.88396 A17 1.87032 0.00000 0.00000 0.00001 0.00001 1.87033 A18 1.87841 0.00001 0.00000 0.00004 0.00004 1.87845 A19 1.91158 0.00000 0.00001 0.00004 0.00005 1.91163 A20 1.93226 0.00001 0.00002 0.00002 0.00004 1.93230 A21 1.89721 -0.00001 -0.00002 -0.00016 -0.00018 1.89703 A22 1.90272 0.00000 -0.00002 0.00010 0.00008 1.90280 A23 1.91847 0.00000 0.00000 0.00005 0.00005 1.91852 A24 1.90159 0.00000 0.00001 -0.00005 -0.00004 1.90154 A25 1.94062 -0.00001 -0.00001 -0.00002 -0.00004 1.94058 A26 1.92287 -0.00001 0.00001 -0.00006 -0.00005 1.92282 A27 1.96649 0.00000 0.00000 -0.00010 -0.00010 1.96640 A28 1.87623 0.00001 0.00002 0.00007 0.00008 1.87632 A29 1.87814 0.00001 0.00000 0.00004 0.00004 1.87818 A30 1.87590 0.00001 -0.00001 0.00008 0.00007 1.87598 A31 1.92605 0.00000 0.00001 0.00000 0.00001 1.92606 A32 1.96034 0.00002 0.00003 0.00000 0.00003 1.96038 A33 1.93429 -0.00001 -0.00003 0.00005 0.00002 1.93430 A34 1.87618 -0.00001 0.00000 -0.00008 -0.00008 1.87610 A35 1.88477 0.00000 0.00001 0.00003 0.00004 1.88481 A36 1.87941 -0.00001 -0.00002 -0.00001 -0.00003 1.87938 A37 2.10530 0.00002 0.00000 0.00004 0.00003 2.10534 A38 2.13155 -0.00001 0.00001 -0.00002 -0.00001 2.13154 A39 2.04627 0.00000 0.00000 -0.00002 -0.00002 2.04625 A40 2.12245 0.00000 0.00000 0.00001 0.00002 2.12247 A41 2.09159 0.00000 0.00000 0.00000 0.00001 2.09160 A42 2.06914 0.00000 0.00000 -0.00002 -0.00002 2.06911 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09396 0.00000 0.00000 -0.00003 -0.00003 2.09393 A45 2.09549 0.00000 0.00000 0.00003 0.00003 2.09552 A46 2.08770 0.00000 0.00000 -0.00001 -0.00002 2.08769 A47 2.09736 0.00000 0.00000 0.00002 0.00002 2.09738 A48 2.09812 0.00000 0.00000 -0.00001 -0.00001 2.09811 A49 2.09475 0.00000 0.00000 0.00002 0.00002 2.09477 A50 2.09568 0.00000 0.00000 -0.00002 -0.00002 2.09566 A51 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A52 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A53 2.08963 0.00000 0.00000 0.00002 0.00003 2.08966 A54 2.07210 0.00000 0.00000 -0.00002 -0.00003 2.07207 A55 1.93307 0.00000 0.00000 -0.00002 -0.00002 1.93305 A56 1.94305 0.00000 0.00001 -0.00002 -0.00001 1.94305 A57 1.96514 0.00000 -0.00001 0.00001 0.00000 1.96514 A58 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A59 1.88246 0.00000 0.00000 0.00005 0.00005 1.88250 A60 1.87689 0.00000 0.00000 -0.00001 -0.00001 1.87688 D1 0.08610 -0.00064 0.00001 0.00003 0.00004 0.08614 D2 -3.13132 0.00065 0.00001 0.00010 0.00011 -3.13121 D3 -3.09689 -0.00064 0.00000 -0.00012 -0.00012 -3.09701 D4 -0.03112 0.00065 0.00000 -0.00005 -0.00005 -0.03118 D5 2.17140 0.00000 0.00018 -0.00060 -0.00042 2.17098 D6 -2.04729 0.00000 0.00019 -0.00062 -0.00044 -2.04773 D7 0.06204 0.00000 0.00019 -0.00064 -0.00046 0.06158 D8 -0.92961 0.00000 0.00019 -0.00045 -0.00026 -0.92986 D9 1.13489 0.00000 0.00020 -0.00048 -0.00028 1.13461 D10 -3.03897 0.00000 0.00020 -0.00050 -0.00030 -3.03926 D11 -0.52360 0.00253 0.00000 0.00000 0.00000 -0.52360 D12 -2.57003 0.00129 0.00006 0.00011 0.00018 -2.56985 D13 1.54831 0.00131 0.00001 0.00017 0.00018 1.54849 D14 2.69219 0.00127 0.00000 -0.00006 -0.00006 2.69214 D15 0.64577 0.00002 0.00006 0.00005 0.00011 0.64588 D16 -1.51908 0.00004 0.00002 0.00010 0.00012 -1.51896 D17 1.04363 0.00028 -0.00006 -0.00053 -0.00060 1.04303 D18 -3.13835 0.00028 -0.00007 -0.00055 -0.00062 -3.13897 D19 -1.03892 0.00028 -0.00006 -0.00053 -0.00059 -1.03951 D20 -1.03527 -0.00040 0.00000 -0.00039 -0.00039 -1.03566 D21 1.06593 -0.00040 -0.00001 -0.00041 -0.00042 1.06552 D22 -3.11782 -0.00040 0.00000 -0.00038 -0.00038 -3.11820 D23 -3.07470 0.00012 0.00004 -0.00051 -0.00047 -3.07516 D24 -0.97349 0.00012 0.00003 -0.00053 -0.00049 -0.97398 D25 1.12594 0.00012 0.00004 -0.00050 -0.00046 1.12548 D26 1.04682 0.00029 0.00007 -0.00050 -0.00044 1.04639 D27 -1.05186 0.00028 0.00007 -0.00066 -0.00059 -1.05245 D28 -3.14000 0.00029 0.00006 -0.00052 -0.00046 -3.14045 D29 3.14147 -0.00041 0.00007 -0.00047 -0.00040 3.14107 D30 1.04279 -0.00042 0.00007 -0.00063 -0.00055 1.04223 D31 -1.04535 -0.00041 0.00007 -0.00048 -0.00042 -1.04577 D32 -1.11151 0.00012 0.00003 -0.00044 -0.00042 -1.11193 D33 3.07299 0.00012 0.00003 -0.00060 -0.00057 3.07242 D34 0.98485 0.00012 0.00002 -0.00045 -0.00043 0.98442 D35 3.12637 -0.00001 -0.00015 0.00078 0.00063 3.12700 D36 -1.07850 -0.00001 -0.00013 0.00081 0.00067 -1.07783 D37 1.01624 -0.00001 -0.00014 0.00080 0.00066 1.01690 D38 -1.04019 0.00000 -0.00013 0.00088 0.00075 -1.03944 D39 1.03812 0.00001 -0.00011 0.00091 0.00080 1.03892 D40 3.13285 0.00001 -0.00012 0.00091 0.00079 3.13364 D41 1.04305 0.00000 -0.00013 0.00091 0.00078 1.04384 D42 3.12137 0.00000 -0.00012 0.00094 0.00083 3.12220 D43 -1.06708 0.00000 -0.00012 0.00094 0.00082 -1.06626 D44 3.12646 0.00000 -0.00013 -0.00135 -0.00147 3.12499 D45 -1.06354 0.00000 -0.00010 -0.00144 -0.00154 -1.06508 D46 1.03949 0.00000 -0.00012 -0.00142 -0.00155 1.03794 D47 1.02250 0.00000 -0.00014 -0.00147 -0.00161 1.02089 D48 3.11568 0.00000 -0.00011 -0.00157 -0.00167 3.11401 D49 -1.06448 0.00000 -0.00013 -0.00155 -0.00168 -1.06616 D50 -1.07122 0.00000 -0.00013 -0.00156 -0.00169 -1.07291 D51 1.02197 -0.00001 -0.00010 -0.00166 -0.00176 1.02021 D52 3.12500 -0.00001 -0.00013 -0.00164 -0.00176 3.12323 D53 1.22948 0.00000 0.00064 -0.00216 -0.00152 1.22796 D54 -1.90049 0.00000 0.00071 -0.00253 -0.00183 -1.90232 D55 -2.96162 0.00000 0.00063 -0.00218 -0.00154 -2.96316 D56 0.19159 0.00000 0.00070 -0.00255 -0.00185 0.18975 D57 -0.87767 0.00000 0.00062 -0.00206 -0.00144 -0.87911 D58 2.27554 0.00000 0.00069 -0.00243 -0.00174 2.27379 D59 -3.12970 0.00000 0.00009 -0.00028 -0.00019 -3.12989 D60 0.01469 0.00000 0.00009 -0.00013 -0.00004 0.01465 D61 0.00083 0.00000 0.00002 0.00008 0.00010 0.00093 D62 -3.13797 0.00000 0.00002 0.00023 0.00025 -3.13772 D63 3.13063 0.00000 -0.00008 0.00025 0.00017 3.13080 D64 -0.01398 0.00000 -0.00010 0.00040 0.00030 -0.01368 D65 0.00028 0.00000 -0.00001 -0.00011 -0.00012 0.00016 D66 3.13886 0.00000 -0.00003 0.00004 0.00001 3.13886 D67 -0.00121 0.00000 -0.00002 0.00000 -0.00002 -0.00122 D68 -3.14056 0.00000 0.00000 -0.00002 -0.00002 -3.14058 D69 3.13763 0.00000 -0.00002 -0.00015 -0.00017 3.13746 D70 -0.00172 0.00000 -0.00001 -0.00016 -0.00017 -0.00189 D71 0.00046 0.00000 0.00000 -0.00004 -0.00005 0.00041 D72 -3.13991 0.00000 0.00001 -0.00007 -0.00006 -3.13997 D73 3.13981 0.00000 -0.00001 -0.00003 -0.00004 3.13976 D74 -0.00056 0.00000 0.00000 -0.00005 -0.00006 -0.00062 D75 0.00062 0.00000 0.00001 0.00001 0.00003 0.00065 D76 -3.13970 0.00000 0.00001 -0.00002 0.00000 -3.13971 D77 3.14099 0.00000 0.00000 0.00003 0.00004 3.14103 D78 0.00067 0.00000 0.00000 0.00000 0.00001 0.00067 D79 -0.00100 0.00000 -0.00001 0.00007 0.00006 -0.00094 D80 -3.13961 0.00000 0.00001 -0.00008 -0.00007 -3.13968 D81 3.13933 0.00000 -0.00001 0.00010 0.00009 3.13942 D82 0.00072 0.00000 0.00001 -0.00005 -0.00004 0.00068 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-6.479818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086549 0.450712 -0.057028 2 6 0 0.737016 -0.260503 0.876150 3 6 0 1.826169 0.186717 1.819025 4 1 0 2.414279 0.989048 1.350485 5 6 0 2.808855 -0.973719 2.102631 6 1 0 3.277899 -1.326452 1.175587 7 1 0 3.605630 -0.667109 2.788363 8 1 0 2.295250 -1.832627 2.552806 9 14 0 1.088102 0.889477 3.453227 10 6 0 0.058950 -0.450032 4.310749 11 1 0 -0.362895 -0.082667 5.253732 12 1 0 -0.778198 -0.751461 3.670267 13 1 0 0.641700 -1.350565 4.536642 14 6 0 -0.017170 2.385063 3.099913 15 1 0 -0.447538 2.769966 4.032086 16 1 0 0.532880 3.206724 2.627068 17 1 0 -0.842626 2.110706 2.434096 18 6 0 2.514331 1.430208 4.581380 19 6 0 3.292212 2.560294 4.262918 20 6 0 4.354305 2.968094 5.070466 21 6 0 4.666538 2.250527 6.227196 22 6 0 3.911511 1.127482 6.566776 23 6 0 2.850800 0.725923 5.751574 24 1 0 2.275201 -0.151491 6.037280 25 1 0 4.146996 0.564359 7.466618 26 1 0 5.492429 2.566136 6.859688 27 1 0 4.936813 3.845411 4.799805 28 1 0 3.066490 3.138843 3.368538 29 6 0 0.350758 1.870403 -0.475968 30 1 0 0.530283 1.929974 -1.558047 31 1 0 -0.513367 2.516084 -0.267155 32 1 0 1.216784 2.304242 0.032132 33 1 0 -0.705480 -0.054726 -0.610692 34 1 0 0.403126 -1.288397 1.033153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341550 0.000000 3 C 2.572070 1.508401 0.000000 4 H 2.772946 2.144664 1.099609 0.000000 5 C 3.755540 2.511065 1.546841 2.138660 0.000000 6 H 3.855174 2.771641 2.193447 2.477492 1.097194 7 H 4.661513 3.471431 2.198890 2.495930 1.095029 8 H 4.111354 2.776840 2.199141 3.069462 1.097347 9 Si 3.676617 2.843773 1.925936 2.488009 2.873430 10 C 4.459773 3.506019 3.120449 4.047431 3.565391 11 H 5.356367 4.517152 4.081885 4.908830 4.558883 12 H 4.010702 3.216209 3.330165 4.313082 3.920947 13 H 4.965339 3.820540 3.339408 4.332139 3.280698 14 C 3.703883 3.537364 3.141863 3.304740 4.501379 15 H 4.731283 4.532863 4.091523 4.307279 5.323727 16 H 3.872878 3.889608 3.383190 3.176069 4.788653 17 H 3.134429 3.247323 3.347016 3.611062 4.791332 18 C 5.326197 4.443657 3.106517 3.262410 3.465517 19 C 5.778282 5.094715 3.708876 3.423718 4.170098 20 C 7.130369 6.410999 4.969850 4.638813 5.170527 21 C 7.981673 7.097895 5.635511 5.517818 5.555068 22 C 7.678746 6.662368 5.270183 5.428680 5.055639 23 C 6.438687 5.404709 4.099458 4.430505 4.025584 24 H 6.503340 5.386572 4.255548 4.825580 4.054911 25 H 8.550170 7.466099 6.117529 6.371009 5.738350 26 H 9.029924 8.149023 6.671685 6.504886 6.508589 27 H 7.657537 7.063420 5.652186 5.140019 5.918358 28 H 5.276419 4.816015 3.557307 3.019857 4.310691 29 C 1.503609 2.553072 3.206029 2.893239 4.558557 30 H 2.153642 3.281195 4.015330 3.590868 5.198450 31 H 2.160975 3.252697 3.905320 3.676916 5.369522 32 H 2.172776 2.742346 2.836944 2.213998 4.191263 33 H 1.090560 2.081787 3.517252 3.829958 4.534007 34 H 2.076828 1.092107 2.195132 3.054864 2.651478 6 7 8 9 10 6 H 0.000000 7 H 1.772904 0.000000 8 H 1.765940 1.769468 0.000000 9 Si 3.859170 3.033636 3.110918 0.000000 10 C 4.578099 3.865711 3.162747 1.894408 0.000000 11 H 5.606572 4.708377 4.174099 2.508441 1.096416 12 H 4.796453 4.472451 3.444375 2.494566 1.096310 13 H 4.271629 3.508343 2.627207 2.528013 1.096168 14 C 5.323144 4.747368 4.841025 1.892944 3.083778 15 H 6.230498 5.457884 5.558329 2.495898 3.271478 16 H 5.494689 4.947160 5.339150 2.521993 4.053549 17 H 5.511500 5.256305 5.040857 2.501548 3.300311 18 C 4.447655 2.967251 3.848273 1.897169 3.104423 19 C 4.963729 3.562116 4.818316 2.881897 4.417955 20 C 5.896767 4.356972 5.798728 4.195736 5.541736 21 C 6.343646 4.632893 5.983001 4.727850 5.674122 22 C 5.957195 4.194106 5.242757 4.209807 4.735022 23 C 5.033321 3.360198 4.133635 2.901078 3.354589 24 H 5.101176 3.548431 3.868873 3.028225 2.825209 25 H 6.626279 4.867819 5.772353 5.056663 5.263137 26 H 7.236394 5.530784 6.936880 5.814917 6.716923 27 H 6.529557 5.116716 6.653343 5.036209 6.517941 28 H 4.979215 3.887485 5.096640 2.996805 4.776304 29 C 4.638498 5.262035 5.164005 4.116365 5.327498 30 H 5.062257 5.924008 5.845629 5.148462 6.350539 31 H 5.587511 6.036145 5.895065 4.364836 5.484761 32 H 4.328698 4.704500 4.962920 3.704324 5.218541 33 H 4.547020 5.523971 4.708825 4.541353 4.996119 34 H 2.878550 3.704429 2.487099 3.327023 3.400581 11 12 13 14 15 11 H 0.000000 12 H 1.768368 0.000000 13 H 1.769462 1.767949 0.000000 14 C 3.293654 3.277537 4.056257 0.000000 15 H 3.104368 3.555376 4.291829 1.096500 0.000000 16 H 4.303705 4.298188 4.942389 1.096023 1.768065 17 H 3.604355 3.118376 4.313273 1.095428 1.773214 18 C 3.319530 4.053463 3.352827 3.084638 3.296869 19 C 4.618090 5.280832 4.732331 3.512163 3.752729 20 C 5.620740 6.491397 5.720072 4.830404 4.916827 21 C 5.629088 6.722721 5.659078 5.633393 5.589463 22 C 4.632397 5.823536 4.577535 5.388430 5.303180 23 C 3.351045 4.436680 3.266188 4.243737 4.244265 24 H 2.752860 3.909727 2.521511 4.507460 4.468671 25 H 5.065040 6.356194 4.953665 6.302647 6.145768 26 H 6.624204 7.778150 6.653320 6.672659 6.581800 27 H 6.612319 7.420811 6.746512 5.437297 5.544115 28 H 5.068804 5.477877 5.234392 3.185797 3.595102 29 C 6.095346 5.033882 5.965361 3.631415 4.665730 30 H 7.158828 6.019757 6.922397 4.712049 5.736837 31 H 6.103797 5.123502 6.273884 3.405955 4.307234 32 H 5.954648 5.152989 5.829147 3.307636 4.357350 33 H 5.874488 4.337895 5.476234 4.493877 5.440662 34 H 4.455767 2.939081 3.512152 4.235854 5.117376 16 17 18 19 20 16 H 0.000000 17 H 1.769325 0.000000 18 C 3.301741 4.042657 0.000000 19 C 3.272276 4.543523 1.408406 0.000000 20 C 4.542073 5.890132 2.447407 1.395162 0.000000 21 C 5.564383 6.690146 2.830835 2.417254 1.396573 22 C 5.591037 6.375547 2.446538 2.782848 2.413061 23 C 4.614073 5.154094 1.406621 2.403301 2.784200 24 H 5.093411 5.274592 2.163007 3.396534 3.871591 25 H 6.592813 7.253537 3.426352 3.870156 3.400363 26 H 6.551531 7.741202 3.917918 3.403558 2.158289 27 H 4.952104 6.481335 3.427730 2.155108 1.087316 28 H 2.640751 4.148667 2.166864 1.088846 2.141070 29 C 3.383453 3.154423 5.518296 5.620065 6.927932 30 H 4.375532 4.225488 6.471381 6.473730 7.722566 31 H 3.154068 2.751273 5.818451 5.916582 7.238007 32 H 2.831235 3.169867 4.810741 4.719377 5.972399 33 H 4.759589 3.738802 6.287275 6.824364 8.186234 34 H 4.771113 3.881810 4.943472 5.795741 7.073149 21 22 23 24 25 21 C 0.000000 22 C 1.395210 0.000000 23 C 2.418169 1.396751 0.000000 24 H 3.394739 2.143280 1.087564 0.000000 25 H 2.156214 1.087326 2.155830 2.461517 0.000000 26 H 1.087084 2.157504 3.404777 4.290968 2.487100 27 H 2.157347 3.400083 3.871501 4.958905 4.301279 28 H 3.394287 3.871480 3.398171 4.309828 4.958803 29 C 7.981406 7.926609 6.807519 7.086179 8.899542 30 H 8.821642 8.836823 7.763060 8.066363 9.817846 31 H 8.311349 8.258957 7.123721 7.391750 9.237936 32 H 7.091016 7.165745 6.154114 6.573635 8.178321 33 H 8.996082 8.615699 7.330414 7.286244 9.443131 34 H 7.594653 6.983281 5.684372 5.462463 7.670641 26 27 28 29 30 26 H 0.000000 27 H 2.487643 0.000000 28 H 4.289674 2.458836 0.000000 29 C 8.985136 7.264044 4.874870 0.000000 30 H 9.792132 7.969234 5.671415 1.098487 0.000000 31 H 9.320085 7.559475 5.140182 1.098735 1.760435 32 H 8.060103 6.240556 3.905071 1.093792 1.772012 33 H 10.054331 8.736133 6.345149 2.199980 2.522623 34 H 8.643318 7.816519 5.669919 3.501172 4.133811 31 32 33 34 31 H 0.000000 32 H 1.768578 0.000000 33 H 2.600767 3.110153 0.000000 34 H 4.123693 3.817216 2.335204 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0729468 0.3404272 0.3253290 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.5206079457 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000118 0.000069 0.000061 Rot= 1.000000 0.000004 -0.000001 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) = -796.940970799 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 0.002245692 -0.000836200 -0.002202479 2 6 -0.003998592 0.001853570 0.003749244 3 6 0.003788697 -0.003251346 -0.002831497 4 1 -0.002031051 0.002244260 0.001285256 5 6 -0.000000269 -0.000003334 0.000007798 6 1 0.000000743 -0.000001432 0.000000425 7 1 -0.000001599 0.000001618 -0.000000505 8 1 0.000001816 -0.000000284 -0.000000282 9 14 -0.000001541 -0.000003964 -0.000001872 10 6 0.000002872 -0.000004439 0.000000312 11 1 -0.000000528 0.000000199 -0.000001222 12 1 -0.000000788 0.000000119 -0.000000081 13 1 0.000000668 -0.000000065 0.000000324 14 6 0.000006002 0.000003451 -0.000000196 15 1 -0.000001309 -0.000000460 -0.000001592 16 1 -0.000004228 0.000000530 0.000004194 17 1 -0.000004083 -0.000003347 -0.000002191 18 6 -0.000001508 0.000002534 0.000000630 19 6 -0.000000357 -0.000000559 0.000001796 20 6 -0.000001050 0.000000650 0.000001546 21 6 -0.000001907 0.000002355 0.000000517 22 6 -0.000001141 -0.000000469 -0.000000755 23 6 0.000001010 0.000001038 0.000001049 24 1 0.000000979 0.000000778 -0.000002244 25 1 -0.000001463 0.000001913 0.000001072 26 1 -0.000001685 0.000001667 0.000000829 27 1 -0.000001679 0.000001171 -0.000000247 28 1 0.000000638 -0.000001260 -0.000000614 29 6 0.000004845 -0.000000312 0.000001262 30 1 0.000000459 -0.000000996 -0.000001584 31 1 0.000001491 0.000000024 -0.000001139 32 1 -0.000004293 -0.000003920 -0.000006203 33 1 0.000001255 -0.000000425 -0.000000784 34 1 0.000001906 -0.000003066 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998592 RMS 0.000927952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002536245 RMS 0.000304548 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= -7.23D-08 DEPred=-6.48D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.18D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00042 0.00108 0.00146 0.00204 0.00257 Eigenvalues --- 0.00369 0.01206 0.01324 0.01853 0.02046 Eigenvalues --- 0.02051 0.02147 0.02197 0.02304 0.02421 Eigenvalues --- 0.02431 0.02516 0.02628 0.02922 0.03129 Eigenvalues --- 0.03239 0.03638 0.03952 0.04294 0.04531 Eigenvalues --- 0.04765 0.05151 0.05279 0.05416 0.05497 Eigenvalues --- 0.06832 0.06839 0.08179 0.08590 0.11308 Eigenvalues --- 0.12040 0.12816 0.12856 0.13143 0.13319 Eigenvalues --- 0.13366 0.13879 0.14139 0.14289 0.14561 Eigenvalues --- 0.14973 0.15181 0.15619 0.15893 0.15979 Eigenvalues --- 0.15991 0.16080 0.16332 0.16785 0.16895 Eigenvalues --- 0.17094 0.18634 0.19653 0.19862 0.20118 Eigenvalues --- 0.20532 0.21779 0.21970 0.23296 0.25619 Eigenvalues --- 0.27937 0.32102 0.32568 0.33462 0.33793 Eigenvalues --- 0.33843 0.33944 0.34066 0.34095 0.34177 Eigenvalues --- 0.34277 0.34352 0.34442 0.34566 0.34696 Eigenvalues --- 0.34752 0.34922 0.35109 0.35126 0.35139 Eigenvalues --- 0.35157 0.35223 0.35310 0.35659 0.41566 Eigenvalues --- 0.41755 0.45568 0.45834 0.46761 0.60497 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.18942117D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15746 -0.14624 -0.01121 Iteration 1 RMS(Cart)= 0.00029656 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53516 0.00000 0.00000 0.00000 0.00001 2.53517 R2 2.84141 0.00000 0.00000 0.00001 0.00001 2.84142 R3 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R4 2.85046 0.00000 0.00000 -0.00001 -0.00001 2.85046 R5 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 R6 2.07796 0.00000 0.00000 0.00000 0.00001 2.07797 R7 2.92311 0.00000 0.00000 0.00002 0.00002 2.92313 R8 3.63949 0.00000 -0.00001 -0.00001 -0.00002 3.63947 R9 2.07340 0.00000 0.00000 0.00000 0.00000 2.07340 R10 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06930 R11 2.07369 0.00000 0.00000 -0.00001 -0.00001 2.07368 R12 3.57991 0.00000 0.00001 0.00002 0.00002 3.57994 R13 3.57715 0.00000 0.00000 0.00001 0.00001 3.57715 R14 3.58513 0.00000 0.00000 0.00001 0.00000 3.58513 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07172 0.00000 0.00000 0.00000 0.00000 2.07173 R17 2.07146 0.00000 0.00000 0.00000 -0.00001 2.07145 R18 2.07208 0.00000 0.00000 0.00000 0.00000 2.07209 R19 2.07118 0.00000 0.00000 -0.00001 -0.00001 2.07117 R20 2.07006 0.00000 0.00000 0.00001 0.00001 2.07007 R21 2.66150 0.00000 0.00000 -0.00001 -0.00001 2.66149 R22 2.65813 0.00000 0.00000 0.00000 0.00000 2.65813 R23 2.63647 0.00000 0.00000 0.00000 0.00000 2.63648 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63914 0.00000 0.00000 0.00000 -0.00001 2.63914 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63656 0.00000 0.00000 0.00000 0.00000 2.63657 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63948 0.00000 0.00000 -0.00001 -0.00001 2.63947 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 -0.00001 0.00000 2.05519 R32 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 R33 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.06697 -0.00001 0.00000 -0.00001 -0.00001 2.06695 A1 2.22581 0.00001 0.00000 0.00000 0.00001 2.22581 A2 2.04832 0.00000 0.00000 0.00000 -0.00001 2.04831 A3 2.00839 0.00000 0.00000 0.00000 0.00000 2.00839 A4 2.24942 0.00004 0.00001 0.00004 0.00005 2.24947 A5 2.03839 0.00007 -0.00001 -0.00003 -0.00004 2.03835 A6 1.99319 -0.00003 0.00001 -0.00002 -0.00001 1.99318 A7 1.91364 0.00000 -0.00002 0.00005 0.00003 1.91367 A8 1.92932 0.00031 -0.00002 0.00000 -0.00002 1.92931 A9 1.94107 -0.00029 0.00005 -0.00005 -0.00001 1.94107 A10 1.86057 0.00087 -0.00001 0.00004 0.00003 1.86060 A11 1.87577 -0.00086 0.00001 0.00005 0.00007 1.87584 A12 1.94081 -0.00002 -0.00001 -0.00009 -0.00009 1.94071 A13 1.93676 0.00000 -0.00001 0.00001 0.00000 1.93676 A14 1.94659 0.00000 0.00000 -0.00002 -0.00002 1.94657 A15 1.94450 0.00000 0.00000 0.00000 0.00000 1.94450 A16 1.88396 0.00000 0.00000 0.00001 0.00001 1.88397 A17 1.87033 0.00000 0.00000 -0.00001 -0.00001 1.87032 A18 1.87845 0.00000 0.00001 0.00001 0.00002 1.87847 A19 1.91163 0.00000 0.00001 -0.00002 -0.00001 1.91162 A20 1.93230 0.00001 0.00001 0.00006 0.00007 1.93237 A21 1.89703 0.00000 -0.00003 0.00000 -0.00004 1.89700 A22 1.90280 0.00000 0.00001 -0.00003 -0.00002 1.90278 A23 1.91852 0.00000 0.00001 -0.00002 -0.00002 1.91851 A24 1.90154 0.00000 -0.00001 0.00002 0.00002 1.90156 A25 1.94058 0.00000 -0.00001 -0.00003 -0.00004 1.94054 A26 1.92282 0.00000 -0.00001 0.00000 -0.00001 1.92281 A27 1.96640 0.00000 -0.00002 0.00003 0.00001 1.96641 A28 1.87632 0.00000 0.00002 -0.00002 0.00000 1.87631 A29 1.87818 0.00000 0.00001 0.00001 0.00001 1.87819 A30 1.87598 0.00000 0.00001 0.00002 0.00003 1.87601 A31 1.92606 0.00000 0.00000 -0.00003 -0.00003 1.92603 A32 1.96038 0.00001 0.00001 0.00005 0.00006 1.96044 A33 1.93430 0.00000 0.00000 -0.00001 -0.00002 1.93429 A34 1.87610 0.00000 -0.00001 -0.00002 -0.00003 1.87607 A35 1.88481 0.00000 0.00001 -0.00002 -0.00001 1.88480 A36 1.87938 0.00000 -0.00001 0.00004 0.00003 1.87941 A37 2.10534 0.00000 0.00000 0.00003 0.00004 2.10538 A38 2.13154 0.00000 0.00000 -0.00003 -0.00003 2.13151 A39 2.04625 0.00000 0.00000 0.00000 -0.00001 2.04624 A40 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A41 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A42 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09393 0.00000 -0.00001 -0.00001 -0.00001 2.09392 A45 2.09552 0.00000 0.00001 0.00000 0.00001 2.09553 A46 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 A47 2.09738 0.00000 0.00000 0.00000 0.00001 2.09739 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A49 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A52 2.12146 0.00000 0.00000 0.00001 0.00001 2.12146 A53 2.08966 0.00000 0.00000 -0.00001 -0.00001 2.08965 A54 2.07207 0.00000 0.00000 0.00001 0.00000 2.07207 A55 1.93305 0.00000 0.00000 -0.00002 -0.00003 1.93302 A56 1.94305 0.00000 0.00000 0.00004 0.00004 1.94309 A57 1.96514 0.00000 0.00000 -0.00001 -0.00001 1.96513 A58 1.85863 0.00000 0.00000 0.00000 0.00000 1.85863 A59 1.88250 0.00000 0.00001 -0.00001 0.00000 1.88250 A60 1.87688 0.00000 0.00000 0.00000 0.00000 1.87689 D1 0.08614 -0.00064 0.00001 0.00017 0.00018 0.08632 D2 -3.13121 0.00065 0.00002 0.00009 0.00011 -3.13110 D3 -3.09701 -0.00064 -0.00002 0.00010 0.00008 -3.09693 D4 -0.03118 0.00065 -0.00001 0.00002 0.00002 -0.03116 D5 2.17098 0.00000 -0.00003 0.00041 0.00039 2.17137 D6 -2.04773 0.00000 -0.00003 0.00042 0.00039 -2.04734 D7 0.06158 0.00000 -0.00003 0.00045 0.00042 0.06200 D8 -0.92986 0.00000 0.00000 0.00048 0.00048 -0.92938 D9 1.13461 0.00000 0.00000 0.00049 0.00049 1.13510 D10 -3.03926 0.00000 0.00000 0.00052 0.00051 -3.03875 D11 -0.52360 0.00254 0.00000 0.00000 0.00000 -0.52360 D12 -2.56985 0.00129 0.00004 -0.00008 -0.00004 -2.56989 D13 1.54849 0.00130 0.00003 0.00007 0.00010 1.54859 D14 2.69214 0.00127 -0.00001 0.00008 0.00007 2.69220 D15 0.64588 0.00002 0.00003 -0.00001 0.00002 0.64591 D16 -1.51896 0.00003 0.00002 0.00014 0.00016 -1.51879 D17 1.04303 0.00029 -0.00011 0.00004 -0.00006 1.04297 D18 -3.13897 0.00029 -0.00011 0.00005 -0.00007 -3.13904 D19 -1.03951 0.00029 -0.00011 0.00005 -0.00006 -1.03957 D20 -1.03566 -0.00041 -0.00006 -0.00004 -0.00011 -1.03577 D21 1.06552 -0.00041 -0.00007 -0.00004 -0.00011 1.06541 D22 -3.11820 -0.00041 -0.00006 -0.00004 -0.00010 -3.11830 D23 -3.07516 0.00012 -0.00007 -0.00009 -0.00015 -3.07531 D24 -0.97398 0.00012 -0.00007 -0.00008 -0.00015 -0.97414 D25 1.12548 0.00012 -0.00006 -0.00008 -0.00014 1.12534 D26 1.04639 0.00029 -0.00005 0.00009 0.00004 1.04643 D27 -1.05245 0.00029 -0.00008 0.00011 0.00003 -1.05242 D28 -3.14045 0.00029 -0.00006 0.00005 -0.00001 -3.14046 D29 3.14107 -0.00041 -0.00005 0.00016 0.00011 3.14118 D30 1.04223 -0.00041 -0.00007 0.00018 0.00010 1.04234 D31 -1.04577 -0.00041 -0.00005 0.00011 0.00006 -1.04570 D32 -1.11193 0.00012 -0.00006 0.00019 0.00013 -1.11179 D33 3.07242 0.00012 -0.00008 0.00021 0.00013 3.07255 D34 0.98442 0.00012 -0.00006 0.00015 0.00009 0.98451 D35 3.12700 0.00000 0.00007 -0.00001 0.00006 3.12706 D36 -1.07783 0.00000 0.00008 -0.00005 0.00002 -1.07780 D37 1.01690 0.00000 0.00007 -0.00001 0.00006 1.01696 D38 -1.03944 0.00000 0.00009 0.00003 0.00012 -1.03932 D39 1.03892 0.00000 0.00010 -0.00002 0.00009 1.03900 D40 3.13364 0.00000 0.00010 0.00003 0.00013 3.13377 D41 1.04384 0.00000 0.00009 0.00002 0.00012 1.04396 D42 3.12220 0.00000 0.00010 -0.00002 0.00008 3.12228 D43 -1.06626 0.00000 0.00010 0.00002 0.00012 -1.06614 D44 3.12499 0.00000 -0.00026 -0.00020 -0.00045 3.12453 D45 -1.06508 0.00000 -0.00026 -0.00021 -0.00048 -1.06555 D46 1.03794 0.00000 -0.00027 -0.00014 -0.00041 1.03754 D47 1.02089 0.00000 -0.00028 -0.00019 -0.00047 1.02042 D48 3.11401 0.00000 -0.00029 -0.00020 -0.00049 3.11352 D49 -1.06616 0.00000 -0.00029 -0.00013 -0.00042 -1.06658 D50 -1.07291 0.00000 -0.00030 -0.00015 -0.00045 -1.07335 D51 1.02021 0.00000 -0.00030 -0.00017 -0.00047 1.01975 D52 3.12323 0.00000 -0.00031 -0.00009 -0.00040 3.12283 D53 1.22796 0.00000 -0.00010 -0.00019 -0.00029 1.22767 D54 -1.90232 0.00000 -0.00013 -0.00020 -0.00033 -1.90264 D55 -2.96316 0.00000 -0.00010 -0.00023 -0.00034 -2.96350 D56 0.18975 0.00000 -0.00014 -0.00024 -0.00037 0.18937 D57 -0.87911 0.00000 -0.00009 -0.00027 -0.00037 -0.87948 D58 2.27379 0.00000 -0.00012 -0.00028 -0.00040 2.27340 D59 -3.12989 0.00000 -0.00001 -0.00007 -0.00008 -3.12997 D60 0.01465 0.00000 0.00001 -0.00009 -0.00008 0.01457 D61 0.00093 0.00000 0.00002 -0.00007 -0.00004 0.00088 D62 -3.13772 0.00000 0.00004 -0.00009 -0.00005 -3.13777 D63 3.13080 0.00000 0.00001 0.00006 0.00007 3.13087 D64 -0.01368 0.00000 0.00003 0.00009 0.00012 -0.01357 D65 0.00016 0.00000 -0.00002 0.00006 0.00004 0.00020 D66 3.13886 0.00000 -0.00001 0.00009 0.00008 3.13895 D67 -0.00122 0.00000 -0.00001 0.00002 0.00001 -0.00121 D68 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D69 3.13746 0.00000 -0.00003 0.00005 0.00002 3.13748 D70 -0.00189 0.00000 -0.00003 0.00004 0.00001 -0.00188 D71 0.00041 0.00000 -0.00001 0.00004 0.00003 0.00044 D72 -3.13997 0.00000 -0.00001 0.00001 0.00000 -3.13997 D73 3.13976 0.00000 -0.00001 0.00005 0.00004 3.13980 D74 -0.00062 0.00000 -0.00001 0.00002 0.00001 -0.00061 D75 0.00065 0.00000 0.00001 -0.00004 -0.00004 0.00061 D76 -3.13971 0.00000 0.00000 -0.00003 -0.00002 -3.13973 D77 3.14103 0.00000 0.00001 -0.00002 -0.00001 3.14102 D78 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D79 -0.00094 0.00000 0.00001 0.00000 0.00000 -0.00094 D80 -3.13968 0.00000 -0.00001 -0.00003 -0.00004 -3.13972 D81 3.13942 0.00000 0.00001 -0.00002 -0.00001 3.13941 D82 0.00068 0.00000 0.00000 -0.00005 -0.00005 0.00063 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.774152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0996 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5468 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9259 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0972 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8944 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8929 -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) 1.0963 -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) 1.096 -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) 1.4066 -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) 1.3966 -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) 1.0985 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.5293 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3599 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0724 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.8824 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7909 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.2014 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.6436 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.5421 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 111.2152 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.6026 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 107.4739 -DE/DX = -0.0009 ! ! A12 A(5,3,9) 111.2001 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.968 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5314 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4115 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9429 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.162 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6272 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.5283 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.7127 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.692 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.0227 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9233 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9504 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1872 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1693 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6663 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.505 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6119 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4856 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3552 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.3212 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8274 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4927 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9918 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6808 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.627 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1284 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2416 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6085 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8398 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5515 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9622 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9732 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0644 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6158 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1713 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2129 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0213 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0725 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9062 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5505 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7285 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7208 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7555 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3283 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.594 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4915 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8595 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5375 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 4.9356 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) -179.4052 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) -177.4455 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) -1.7863 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 124.3881 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -117.3262 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 3.5283 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.2772 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 65.0085 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.137 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.0 -DE/DX = 0.0025 ! ! D12 D(1,2,3,5) -147.2416 -DE/DX = 0.0013 ! ! D13 D(1,2,3,9) 88.7222 -DE/DX = 0.0013 ! ! D14 D(34,2,3,4) 154.248 -DE/DX = 0.0013 ! ! D15 D(34,2,3,5) 37.0064 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -87.0298 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.7612 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) -179.85 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -59.5595 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -59.3391 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 61.0496 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -178.6599 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -176.1939 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -55.8051 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.4854 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 59.9535 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -60.3012 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -179.9347 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) 179.9702 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 59.7155 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -59.9181 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -63.7087 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.0367 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 56.4031 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 179.1639 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.7549 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.2641 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.5556 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.5256 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.5446 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.8074 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.8886 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.0924 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.0487 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.0244 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.4698 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.4927 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.4196 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.0862 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.4731 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.4539 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.948 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.357 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.9947 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.7766 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.8717 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.3695 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.2788 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3294 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8393 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.053 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7783 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3816 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7839 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0091 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8436 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0701 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9418 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7633 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1084 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0235 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9071 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8952 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0355 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0373 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.892 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9679 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0386 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0541 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8902 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8753 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898626 RMS(Int)= 0.00512059 Iteration 2 RMS(Cart)= 0.00013390 RMS(Int)= 0.00512044 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00512044 Iteration 1 RMS(Cart)= 0.00538449 RMS(Int)= 0.00310279 Iteration 2 RMS(Cart)= 0.00324164 RMS(Int)= 0.00345338 Iteration 3 RMS(Cart)= 0.00195684 RMS(Int)= 0.00394410 Iteration 4 RMS(Cart)= 0.00118317 RMS(Int)= 0.00431016 Iteration 5 RMS(Cart)= 0.00071607 RMS(Int)= 0.00455089 Iteration 6 RMS(Cart)= 0.00043362 RMS(Int)= 0.00470258 Iteration 7 RMS(Cart)= 0.00026268 RMS(Int)= 0.00479643 Iteration 8 RMS(Cart)= 0.00015915 RMS(Int)= 0.00485397 Iteration 9 RMS(Cart)= 0.00009644 RMS(Int)= 0.00488907 Iteration 10 RMS(Cart)= 0.00005845 RMS(Int)= 0.00491043 Iteration 11 RMS(Cart)= 0.00003542 RMS(Int)= 0.00492341 Iteration 12 RMS(Cart)= 0.00002147 RMS(Int)= 0.00493129 Iteration 13 RMS(Cart)= 0.00001301 RMS(Int)= 0.00493606 Iteration 14 RMS(Cart)= 0.00000789 RMS(Int)= 0.00493896 Iteration 15 RMS(Cart)= 0.00000478 RMS(Int)= 0.00494072 Iteration 16 RMS(Cart)= 0.00000290 RMS(Int)= 0.00494178 Iteration 17 RMS(Cart)= 0.00000176 RMS(Int)= 0.00494243 Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.00494282 Iteration 19 RMS(Cart)= 0.00000064 RMS(Int)= 0.00494306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087768 0.462136 -0.063188 2 6 0 0.711326 -0.245994 0.890539 3 6 0 1.814831 0.186928 1.823365 4 1 0 2.377288 1.016396 1.370685 5 6 0 2.799138 -0.973967 2.099444 6 1 0 3.267824 -1.320782 1.169986 7 1 0 3.596111 -0.670351 2.786271 8 1 0 2.286934 -1.836076 2.545070 9 14 0 1.082566 0.884065 3.462568 10 6 0 0.063433 -0.461021 4.323355 11 1 0 -0.354946 -0.096835 5.269111 12 1 0 -0.775839 -0.764863 3.686801 13 1 0 0.651048 -1.359501 4.544770 14 6 0 -0.030668 2.375705 3.117633 15 1 0 -0.457978 2.757003 4.052691 16 1 0 0.513547 3.200596 2.643668 17 1 0 -0.858304 2.099151 2.455427 18 6 0 2.512581 1.428728 4.584025 19 6 0 3.284461 2.562233 4.263141 20 6 0 4.349119 2.973024 5.065788 21 6 0 4.670064 2.255081 6.219898 22 6 0 3.921147 1.128640 6.561769 23 6 0 2.857808 0.724117 5.751475 24 1 0 2.287113 -0.155942 6.038872 25 1 0 4.163443 0.565181 7.459595 26 1 0 5.497973 2.573004 6.848581 27 1 0 4.926837 3.852953 4.793346 28 1 0 3.051924 3.141128 3.370730 29 6 0 0.386413 1.868830 -0.502547 30 1 0 0.580850 1.906191 -1.583072 31 1 0 -0.466838 2.535503 -0.315925 32 1 0 1.254688 2.293565 0.009381 33 1 0 -0.707089 -0.036647 -0.618834 34 1 0 0.370013 -1.271532 1.047043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341592 0.000000 3 C 2.572463 1.508412 0.000000 4 H 2.757734 2.144668 1.099680 0.000000 5 C 3.753784 2.519991 1.546853 2.161155 0.000000 6 H 3.848671 2.787282 2.193464 2.509131 1.097197 7 H 4.659443 3.477911 2.198880 2.516849 1.095025 8 H 4.113528 2.783589 2.199155 3.086088 1.097345 9 Si 3.687628 2.833758 1.925928 2.463695 2.873500 10 C 4.482696 3.500032 3.120445 4.031742 3.562719 11 H 5.379763 4.508999 4.081865 4.888979 4.556796 12 H 4.039029 3.209355 3.330145 4.298777 3.917127 13 H 4.986875 3.820593 3.339443 4.324305 3.277582 14 C 3.713945 3.519063 3.141932 3.270749 4.501645 15 H 4.743913 4.514916 4.091557 4.273360 5.323919 16 H 3.873953 3.871893 3.383553 3.140819 4.790310 17 H 3.149331 3.226812 3.346901 3.580234 4.790371 18 C 5.330160 4.437460 3.106472 3.242511 3.468169 19 C 5.774631 5.087397 3.708692 3.402775 4.173946 20 C 7.125311 6.405335 4.969734 4.622802 5.174975 21 C 7.980554 7.094297 5.635523 5.505091 5.559249 22 C 7.683038 6.659987 5.270282 5.416960 5.058874 23 C 6.446089 5.401592 4.099564 4.416747 4.027935 24 H 6.515694 5.384844 4.255715 4.813988 4.055912 25 H 8.556517 7.465092 6.117691 6.361507 5.741212 26 H 9.027659 8.145981 6.671709 6.493771 6.512988 27 H 7.648539 7.057181 5.652001 5.124535 5.923121 28 H 5.268302 4.806490 3.556971 2.994963 4.314403 29 C 1.503667 2.553183 3.206094 2.863429 4.546767 30 H 2.153711 3.281414 4.010285 3.569818 5.174653 31 H 2.161091 3.252745 3.911314 3.638872 5.368145 32 H 2.172809 2.742453 2.835881 2.178196 4.174980 33 H 1.090562 2.081810 3.517726 3.818438 4.534449 34 H 2.077951 1.092115 2.194830 3.060803 2.663971 6 7 8 9 10 6 H 0.000000 7 H 1.772910 0.000000 8 H 1.765936 1.769474 0.000000 9 Si 3.859098 3.031748 3.113112 0.000000 10 C 4.577231 3.858271 3.161808 1.894424 0.000000 11 H 5.605831 4.701518 4.174313 2.508426 1.096416 12 H 4.795270 4.464732 3.439713 2.494576 1.096311 13 H 4.270619 3.498663 2.627175 2.528034 1.096167 14 C 5.323288 4.747818 4.841301 1.892950 3.083769 15 H 6.230564 5.457675 5.559122 2.495881 3.271209 16 H 5.495511 4.950431 5.340663 2.522042 4.053565 17 H 5.511191 5.255607 5.038508 2.501548 3.300490 18 C 4.448130 2.968516 3.855800 1.897173 3.104420 19 C 4.964443 3.567614 4.826173 2.881927 4.417998 20 C 5.897732 4.363187 5.808103 4.195763 5.541748 21 C 6.344658 4.636952 5.993433 4.727863 5.674076 22 C 5.958006 4.194807 5.253006 4.209799 4.734921 23 C 5.033863 3.358879 4.142647 2.901062 3.354491 24 H 5.101441 3.543657 3.876790 3.028183 2.825035 25 H 6.627078 4.867069 5.782722 5.056650 5.263000 26 H 7.237512 5.535233 6.947731 5.814931 6.716867 27 H 6.530589 5.124398 6.662498 5.036237 6.517972 28 H 4.979812 3.894240 5.102889 2.996855 4.776405 29 C 4.612323 5.250326 5.160065 4.144458 5.368599 30 H 5.021206 5.900976 5.827249 5.172518 6.384144 31 H 5.570150 6.033960 5.905865 4.405100 5.548266 32 H 4.296886 4.688089 4.954713 3.733740 5.255207 33 H 4.544096 5.523934 4.713004 4.550651 5.019863 34 H 2.900836 3.714033 2.497474 3.314980 3.388972 11 12 13 14 15 11 H 0.000000 12 H 1.768366 0.000000 13 H 1.769469 1.767968 0.000000 14 C 3.293549 3.277559 4.056257 0.000000 15 H 3.103979 3.555060 4.291583 1.096501 0.000000 16 H 4.303520 4.298314 4.942426 1.096019 1.768044 17 H 3.604517 3.118598 4.313441 1.095436 1.773213 18 C 3.319547 4.053462 3.352769 3.084669 3.297098 19 C 4.618214 5.280886 4.732248 3.512415 3.753408 20 C 5.620818 6.491424 5.719961 4.830593 4.917439 21 C 5.629052 6.722685 5.658952 5.633425 5.589770 22 C 4.632249 5.823441 4.577409 5.388329 5.303186 23 C 3.350884 4.436590 3.266097 4.243602 4.244165 24 H 2.752545 3.909565 2.521429 4.507215 4.468299 25 H 5.064812 6.356059 4.953536 6.302475 6.145617 26 H 6.624155 7.778106 6.653182 6.672689 6.582114 27 H 6.612444 7.420861 6.746394 5.437567 5.544900 28 H 5.069025 5.477995 5.234332 3.186267 3.596113 29 C 6.142108 5.083090 5.997297 3.679210 4.717207 30 H 7.200017 6.061905 6.944071 4.763510 5.793519 31 H 6.175301 5.197086 6.328276 3.464837 4.374236 32 H 5.997474 5.196194 5.854829 3.364538 4.415467 33 H 5.898773 4.367324 5.500663 4.498686 5.448824 34 H 4.441997 2.921987 3.510101 4.213101 5.093975 16 17 18 19 20 16 H 0.000000 17 H 1.769347 0.000000 18 C 3.301612 4.042680 0.000000 19 C 3.272333 4.543652 1.408403 0.000000 20 C 4.542033 5.890237 2.447410 1.395166 0.000000 21 C 5.564176 6.690173 2.830843 2.417258 1.396573 22 C 5.590730 6.375507 2.446545 2.782850 2.413062 23 C 4.613781 5.154041 1.406626 2.403298 2.784197 24 H 5.093064 5.274483 2.163006 3.396528 3.871587 25 H 6.592443 7.253461 3.426362 3.870161 3.400366 26 H 6.551311 7.741228 3.917927 3.403565 2.158294 27 H 4.952153 6.481477 3.427728 2.155105 1.087317 28 H 2.641120 4.148901 2.166862 1.088847 2.141073 29 C 3.418835 3.217449 5.530597 5.620611 6.923052 30 H 4.421011 4.291604 6.480173 6.474419 7.716561 31 H 3.187897 2.832673 5.840496 5.919527 7.235171 32 H 2.882960 3.238158 4.822614 4.720872 5.966944 33 H 4.755377 3.746409 6.291529 6.820581 8.181582 34 H 4.750762 3.854064 4.938850 5.790945 7.071057 21 22 23 24 25 21 C 0.000000 22 C 1.395214 0.000000 23 C 2.418169 1.396748 0.000000 24 H 3.394740 2.143278 1.087563 0.000000 25 H 2.156218 1.087329 2.155833 2.461520 0.000000 26 H 1.087084 2.157506 3.404776 4.290968 2.487100 27 H 2.157354 3.400090 3.871499 4.958903 4.301290 28 H 3.394291 3.871484 3.398171 4.309824 4.958809 29 C 7.980609 7.933902 6.821361 7.106513 8.908488 30 H 8.816447 8.837455 7.770291 8.078227 9.818508 31 H 8.317655 8.278668 7.151764 7.430449 9.261769 32 H 7.087792 7.169438 6.164804 6.589442 8.182533 33 H 8.996335 8.622037 7.339489 7.300995 9.452263 34 H 7.595121 6.984524 5.683610 5.462432 7.673619 26 27 28 29 30 26 H 0.000000 27 H 2.487661 0.000000 28 H 4.289682 2.458827 0.000000 29 C 8.981259 7.252495 4.870931 0.000000 30 H 9.783431 7.958403 5.671986 1.098515 0.000000 31 H 9.322582 7.545333 5.132241 1.098780 1.760496 32 H 8.053460 6.229180 3.904752 1.093788 1.772011 33 H 10.053625 8.727073 6.336012 2.200025 2.522531 34 H 8.644899 7.814075 5.662485 3.501910 4.130361 31 32 33 34 31 H 0.000000 32 H 1.768618 0.000000 33 H 2.601044 3.110163 0.000000 34 H 4.129348 3.816977 2.336715 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0686721 0.3405500 0.3249005 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 978.2327425281 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005386 0.000508 0.003509 Rot= 1.000000 -0.000065 -0.000253 -0.000033 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) = -796.941326621 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 0.001961690 -0.000821043 -0.001838450 2 6 -0.000651874 0.000321581 0.001643319 3 6 0.000155463 -0.000877371 -0.000333130 4 1 0.000075641 -0.000194570 0.000283792 5 6 0.000145298 0.001313781 -0.001542812 6 1 0.000105280 -0.000098201 0.000012700 7 1 -0.000057145 0.000071443 -0.000022276 8 1 -0.000221677 0.000289707 -0.000084326 9 14 -0.000397194 -0.000746401 0.000775384 10 6 -0.000078824 0.000155959 0.000254995 11 1 -0.000058585 -0.000088667 0.000036519 12 1 -0.000009233 -0.000004963 0.000002630 13 1 0.000019175 -0.000000759 0.000002093 14 6 0.000087181 -0.000042658 -0.000167830 15 1 0.000049143 -0.000002239 -0.000011153 16 1 -0.000018985 0.000077244 -0.000016282 17 1 0.000049314 -0.000032454 -0.000077030 18 6 0.000002978 0.000055943 0.000001215 19 6 0.000023587 -0.000021270 0.000028389 20 6 0.000013684 0.000006362 -0.000003554 21 6 -0.000002365 0.000000821 0.000006568 22 6 -0.000001671 -0.000000751 -0.000007596 23 6 0.000006847 -0.000011867 -0.000003079 24 1 -0.000015465 0.000007706 -0.000010803 25 1 -0.000000122 0.000002755 0.000001426 26 1 -0.000002735 0.000004397 0.000000146 27 1 -0.000000080 0.000001429 0.000001715 28 1 0.000000517 0.000024279 0.000001475 29 6 -0.000323610 0.000086543 0.000229809 30 1 -0.000016367 -0.000061382 0.000036715 31 1 0.000032750 0.000048073 0.000038280 32 1 0.000009183 0.000093780 -0.000038185 33 1 -0.000125128 0.000070637 0.000165943 34 1 -0.000756672 0.000372158 0.000633394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961690 RMS 0.000434887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495727 RMS 0.000254777 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 --- 0.00042 0.00108 0.00146 0.00204 0.00257 Eigenvalues --- 0.00369 0.01206 0.01324 0.01854 0.02046 Eigenvalues --- 0.02052 0.02147 0.02197 0.02304 0.02421 Eigenvalues --- 0.02431 0.02515 0.02627 0.02922 0.03126 Eigenvalues --- 0.03238 0.03640 0.03952 0.04276 0.04541 Eigenvalues --- 0.04763 0.05149 0.05279 0.05415 0.05500 Eigenvalues --- 0.06832 0.06839 0.08180 0.08593 0.11309 Eigenvalues --- 0.12050 0.12820 0.12853 0.13143 0.13321 Eigenvalues --- 0.13370 0.13881 0.14140 0.14290 0.14558 Eigenvalues --- 0.14974 0.15177 0.15619 0.15892 0.15979 Eigenvalues --- 0.15998 0.16090 0.16333 0.16781 0.16898 Eigenvalues --- 0.17091 0.18632 0.19650 0.19864 0.20117 Eigenvalues --- 0.20523 0.21778 0.21971 0.23299 0.25602 Eigenvalues --- 0.27937 0.32100 0.32568 0.33462 0.33793 Eigenvalues --- 0.33843 0.33944 0.34066 0.34095 0.34177 Eigenvalues --- 0.34277 0.34352 0.34443 0.34566 0.34695 Eigenvalues --- 0.34753 0.34920 0.35109 0.35126 0.35139 Eigenvalues --- 0.35157 0.35223 0.35309 0.35659 0.41566 Eigenvalues --- 0.41755 0.45568 0.45834 0.46761 0.60498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.27647970D-04 EMin= 4.19356351D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01814168 RMS(Int)= 0.00013674 Iteration 2 RMS(Cart)= 0.00022468 RMS(Int)= 0.00002502 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002502 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53524 -0.00002 0.00000 0.00008 0.00008 2.53532 R2 2.84152 0.00002 0.00000 -0.00004 -0.00004 2.84147 R3 2.06086 -0.00003 0.00000 0.00001 0.00001 2.06087 R4 2.85049 -0.00066 0.00000 -0.00240 -0.00240 2.84809 R5 2.06380 -0.00002 0.00000 0.00018 0.00018 2.06398 R6 2.07809 -0.00023 0.00000 -0.00063 -0.00063 2.07747 R7 2.92313 -0.00150 0.00000 -0.00170 -0.00170 2.92143 R8 3.63948 0.00059 0.00000 -0.00014 -0.00014 3.63933 R9 2.07340 0.00006 0.00000 -0.00004 -0.00004 2.07336 R10 2.06930 -0.00004 0.00000 0.00009 0.00009 2.06939 R11 2.07368 -0.00016 0.00000 0.00006 0.00006 2.07374 R12 3.57994 0.00016 0.00000 0.00023 0.00023 3.58017 R13 3.57716 -0.00005 0.00000 -0.00008 -0.00008 3.57708 R14 3.58514 0.00005 0.00000 -0.00017 -0.00017 3.58497 R15 2.07193 0.00003 0.00000 -0.00006 -0.00006 2.07187 R16 2.07173 0.00001 0.00000 -0.00008 -0.00008 2.07165 R17 2.07145 0.00001 0.00000 0.00005 0.00005 2.07151 R18 2.07209 -0.00003 0.00000 -0.00013 -0.00013 2.07195 R19 2.07118 0.00006 0.00000 0.00025 0.00025 2.07143 R20 2.07007 0.00002 0.00000 0.00028 0.00028 2.07035 R21 2.66150 0.00003 0.00000 -0.00003 -0.00003 2.66147 R22 2.65814 -0.00001 0.00000 0.00003 0.00003 2.65817 R23 2.63648 0.00001 0.00000 0.00003 0.00003 2.63652 R24 2.05762 0.00001 0.00000 0.00000 0.00000 2.05762 R25 2.63914 0.00000 0.00000 -0.00005 -0.00005 2.63909 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R27 2.63657 0.00000 0.00000 0.00002 0.00002 2.63659 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63947 0.00000 0.00000 -0.00007 -0.00007 2.63940 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05520 0.00000 0.00000 -0.00003 -0.00003 2.05517 R32 2.07589 -0.00004 0.00000 -0.00023 -0.00023 2.07567 R33 2.07639 0.00001 0.00000 0.00018 0.00018 2.07658 R34 2.06696 0.00003 0.00000 0.00015 0.00015 2.06711 A1 2.22584 0.00021 0.00000 0.00026 0.00023 2.22607 A2 2.04829 -0.00012 0.00000 0.00027 0.00024 2.04853 A3 2.00838 -0.00008 0.00000 -0.00006 -0.00009 2.00829 A4 2.24998 -0.00003 0.00000 -0.00138 -0.00147 2.24852 A5 2.04010 -0.00005 0.00000 -0.00031 -0.00040 2.03970 A6 1.99272 0.00009 0.00000 0.00106 0.00097 1.99369 A7 1.91356 0.00025 0.00000 0.00029 0.00008 1.91364 A8 1.93960 -0.00029 0.00000 -0.00600 -0.00605 1.93355 A9 1.93059 -0.00014 0.00000 0.00295 0.00294 1.93354 A10 1.89029 -0.00060 0.00000 -0.02058 -0.02064 1.86965 A11 1.84606 0.00018 0.00000 0.01732 0.01735 1.86341 A12 1.94088 0.00062 0.00000 0.00651 0.00655 1.94743 A13 1.93676 0.00030 0.00000 0.00053 0.00053 1.93729 A14 1.94657 -0.00007 0.00000 -0.00047 -0.00047 1.94610 A15 1.94450 -0.00052 0.00000 -0.00061 -0.00061 1.94389 A16 1.88397 -0.00004 0.00000 0.00062 0.00062 1.88459 A17 1.87032 0.00011 0.00000 -0.00003 -0.00003 1.87029 A18 1.87846 0.00024 0.00000 0.00000 0.00000 1.87846 A19 1.91162 0.00037 0.00000 0.00310 0.00311 1.91473 A20 1.93237 -0.00042 0.00000 -0.00965 -0.00965 1.92272 A21 1.89700 0.00001 0.00000 0.00136 0.00136 1.89835 A22 1.90278 0.00006 0.00000 0.00327 0.00327 1.90605 A23 1.91851 -0.00019 0.00000 -0.00081 -0.00082 1.91769 A24 1.90156 0.00016 0.00000 0.00270 0.00270 1.90426 A25 1.94054 0.00016 0.00000 0.00024 0.00024 1.94078 A26 1.92281 -0.00001 0.00000 0.00088 0.00088 1.92369 A27 1.96641 -0.00005 0.00000 -0.00130 -0.00130 1.96511 A28 1.87631 -0.00006 0.00000 -0.00008 -0.00008 1.87623 A29 1.87819 -0.00005 0.00000 0.00010 0.00010 1.87829 A30 1.87601 0.00001 0.00000 0.00018 0.00018 1.87619 A31 1.92603 -0.00002 0.00000 0.00366 0.00366 1.92969 A32 1.96044 0.00009 0.00000 -0.00143 -0.00144 1.95900 A33 1.93429 -0.00008 0.00000 -0.00201 -0.00201 1.93228 A34 1.87607 -0.00003 0.00000 -0.00031 -0.00030 1.87577 A35 1.88480 0.00007 0.00000 0.00056 0.00056 1.88536 A36 1.87941 -0.00002 0.00000 -0.00045 -0.00045 1.87896 A37 2.10538 0.00009 0.00000 0.00065 0.00065 2.10603 A38 2.13151 -0.00008 0.00000 -0.00059 -0.00060 2.13092 A39 2.04625 -0.00002 0.00000 -0.00007 -0.00007 2.04618 A40 2.12247 0.00001 0.00000 0.00002 0.00002 2.12249 A41 2.09160 0.00001 0.00000 0.00003 0.00003 2.09163 A42 2.06911 -0.00002 0.00000 -0.00005 -0.00005 2.06906 A43 2.09374 0.00000 0.00000 0.00003 0.00003 2.09377 A44 2.09392 0.00000 0.00000 -0.00015 -0.00015 2.09377 A45 2.09553 0.00000 0.00000 0.00012 0.00012 2.09565 A46 2.08769 0.00000 0.00000 -0.00004 -0.00004 2.08764 A47 2.09739 0.00000 0.00000 0.00007 0.00007 2.09746 A48 2.09811 0.00000 0.00000 -0.00003 -0.00003 2.09808 A49 2.09477 0.00000 0.00000 0.00001 0.00001 2.09478 A50 2.09566 0.00000 0.00000 -0.00001 -0.00001 2.09565 A51 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A52 2.12146 0.00001 0.00000 0.00005 0.00005 2.12151 A53 2.08965 -0.00002 0.00000 -0.00003 -0.00003 2.08962 A54 2.07207 0.00001 0.00000 -0.00003 -0.00003 2.07204 A55 1.93305 -0.00012 0.00000 0.00096 0.00096 1.93400 A56 1.94309 0.00005 0.00000 -0.00134 -0.00134 1.94175 A57 1.96512 0.00014 0.00000 0.00059 0.00059 1.96571 A58 1.85863 0.00003 0.00000 0.00020 0.00020 1.85883 A59 1.88247 -0.00002 0.00000 0.00011 0.00011 1.88258 A60 1.87689 -0.00009 0.00000 -0.00054 -0.00054 1.87635 D1 0.06411 -0.00040 0.00000 -0.00032 -0.00033 0.06378 D2 -3.10888 -0.00007 0.00000 -0.02672 -0.02671 -3.13559 D3 -3.11915 -0.00013 0.00000 0.01389 0.01388 -3.10526 D4 -0.00894 0.00020 0.00000 -0.01251 -0.01250 -0.02144 D5 2.17134 0.00015 0.00000 0.02008 0.02008 2.19143 D6 -2.04734 0.00014 0.00000 0.02009 0.02009 -2.02724 D7 0.06200 0.00016 0.00000 0.01885 0.01885 0.08085 D8 -0.92940 -0.00011 0.00000 0.00615 0.00615 -0.92325 D9 1.13510 -0.00012 0.00000 0.00616 0.00616 1.14126 D10 -3.03875 -0.00010 0.00000 0.00491 0.00491 -3.03383 D11 -0.43634 0.00068 0.00000 0.00000 0.00000 -0.43634 D12 -2.52547 0.00145 0.00000 0.02920 0.02922 -2.49625 D13 1.59292 0.00096 0.00000 0.02297 0.02299 1.61591 D14 2.73594 0.00036 0.00000 0.02583 0.02583 2.76177 D15 0.64681 0.00113 0.00000 0.05504 0.05505 0.70185 D16 -1.51799 0.00064 0.00000 0.04881 0.04882 -1.46917 D17 1.05302 -0.00014 0.00000 -0.00532 -0.00527 1.04776 D18 -3.12898 -0.00004 0.00000 -0.00449 -0.00443 -3.13342 D19 -1.02951 -0.00013 0.00000 -0.00523 -0.00518 -1.03469 D20 -1.04992 0.00012 0.00000 0.01123 0.01115 -1.03877 D21 1.05126 0.00022 0.00000 0.01206 0.01198 1.06324 D22 -3.13245 0.00013 0.00000 0.01132 0.01124 -3.12121 D23 -3.07123 -0.00008 0.00000 -0.00114 -0.00112 -3.07234 D24 -0.97005 0.00002 0.00000 -0.00031 -0.00029 -0.97033 D25 1.12943 -0.00008 0.00000 -0.00105 -0.00103 1.12840 D26 1.05638 -0.00012 0.00000 -0.01299 -0.01300 1.04338 D27 -1.04247 -0.00017 0.00000 -0.01296 -0.01296 -1.05543 D28 -3.13051 -0.00012 0.00000 -0.01130 -0.01131 3.14137 D29 3.12712 0.00020 0.00000 -0.00100 -0.00101 3.12611 D30 1.02827 0.00015 0.00000 -0.00097 -0.00097 1.02730 D31 -1.05977 0.00020 0.00000 0.00069 0.00068 -1.05909 D32 -1.10768 -0.00009 0.00000 -0.01205 -0.01203 -1.11971 D33 3.07666 -0.00015 0.00000 -0.01201 -0.01200 3.06467 D34 0.98862 -0.00009 0.00000 -0.01035 -0.01034 0.97828 D35 3.12706 0.00012 0.00000 -0.00249 -0.00249 3.12457 D36 -1.07780 0.00014 0.00000 -0.00186 -0.00186 -1.07967 D37 1.01696 0.00011 0.00000 -0.00188 -0.00188 1.01508 D38 -1.03932 -0.00012 0.00000 -0.01038 -0.01038 -1.04970 D39 1.03900 -0.00010 0.00000 -0.00975 -0.00975 1.02925 D40 3.13377 -0.00013 0.00000 -0.00977 -0.00977 3.12400 D41 1.04396 0.00000 0.00000 -0.00557 -0.00557 1.03838 D42 3.12228 0.00001 0.00000 -0.00494 -0.00494 3.11734 D43 -1.06614 -0.00002 0.00000 -0.00496 -0.00496 -1.07110 D44 3.12453 0.00012 0.00000 -0.01207 -0.01207 3.11246 D45 -1.06555 0.00012 0.00000 -0.01090 -0.01090 -1.07645 D46 1.03754 0.00010 0.00000 -0.01386 -0.01385 1.02368 D47 1.02042 -0.00011 0.00000 -0.01199 -0.01199 1.00843 D48 3.11352 -0.00011 0.00000 -0.01082 -0.01082 3.10270 D49 -1.06658 -0.00014 0.00000 -0.01378 -0.01377 -1.08035 D50 -1.07335 -0.00002 0.00000 -0.01457 -0.01458 -1.08793 D51 1.01975 -0.00002 0.00000 -0.01340 -0.01340 1.00634 D52 3.12283 -0.00004 0.00000 -0.01636 -0.01636 3.10648 D53 1.22767 -0.00026 0.00000 -0.00599 -0.00599 1.22168 D54 -1.90264 -0.00024 0.00000 -0.00489 -0.00489 -1.90754 D55 -2.96350 0.00009 0.00000 -0.00185 -0.00185 -2.96536 D56 0.18937 0.00010 0.00000 -0.00076 -0.00076 0.18861 D57 -0.87948 0.00015 0.00000 0.00330 0.00330 -0.87618 D58 2.27340 0.00016 0.00000 0.00440 0.00440 2.27779 D59 -3.12997 0.00002 0.00000 0.00076 0.00076 -3.12921 D60 0.01457 0.00002 0.00000 0.00069 0.00069 0.01525 D61 0.00088 0.00000 0.00000 -0.00029 -0.00029 0.00059 D62 -3.13777 0.00000 0.00000 -0.00036 -0.00036 -3.13813 D63 3.13087 -0.00001 0.00000 -0.00076 -0.00076 3.13012 D64 -0.01357 -0.00001 0.00000 -0.00052 -0.00052 -0.01408 D65 0.00020 0.00000 0.00000 0.00030 0.00030 0.00050 D66 3.13895 0.00000 0.00000 0.00054 0.00054 3.13949 D67 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00120 D68 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D69 3.13748 0.00000 0.00000 0.00009 0.00009 3.13757 D70 -0.00188 0.00000 0.00000 0.00006 0.00006 -0.00182 D71 0.00044 0.00000 0.00000 0.00025 0.00025 0.00070 D72 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D73 3.13980 0.00000 0.00000 0.00028 0.00028 3.14008 D74 -0.00061 0.00000 0.00000 0.00003 0.00003 -0.00058 D75 0.00061 0.00000 0.00000 -0.00024 -0.00024 0.00037 D76 -3.13973 0.00000 0.00000 -0.00013 -0.00013 -3.13986 D77 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D78 0.00068 0.00000 0.00000 0.00012 0.00012 0.00080 D79 -0.00094 0.00000 0.00000 -0.00004 -0.00004 -0.00098 D80 -3.13972 0.00000 0.00000 -0.00028 -0.00028 -3.14000 D81 3.13941 0.00000 0.00000 -0.00015 -0.00015 3.13925 D82 0.00063 0.00000 0.00000 -0.00039 -0.00039 0.00024 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.077957 0.001800 NO RMS Displacement 0.018097 0.001200 NO Predicted change in Energy=-1.155254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086523 0.451663 -0.066842 2 6 0 0.705738 -0.244482 0.898527 3 6 0 1.807430 0.200218 1.825888 4 1 0 2.372310 1.021216 1.361731 5 6 0 2.806393 -0.951304 2.082870 6 1 0 3.267447 -1.288242 1.146015 7 1 0 3.607955 -0.643184 2.762390 8 1 0 2.308011 -1.820975 2.529550 9 14 0 1.079884 0.887216 3.471372 10 6 0 0.061733 -0.459457 4.331109 11 1 0 -0.350509 -0.099115 5.280987 12 1 0 -0.781757 -0.758880 3.698122 13 1 0 0.649388 -1.359825 4.544747 14 6 0 -0.030819 2.379409 3.120951 15 1 0 -0.472210 2.757700 4.050592 16 1 0 0.519385 3.206451 2.657458 17 1 0 -0.848032 2.103959 2.445235 18 6 0 2.511251 1.428268 4.592698 19 6 0 3.285353 2.560700 4.273444 20 6 0 4.351478 2.967670 5.076121 21 6 0 4.671731 2.246868 6.228609 22 6 0 3.920816 1.121201 6.568683 23 6 0 2.856067 0.720522 5.758393 24 1 0 2.284028 -0.159143 6.044259 25 1 0 4.162617 0.555430 7.465186 26 1 0 5.500758 2.561771 6.857333 27 1 0 4.930810 3.846882 4.804804 28 1 0 3.053513 3.141784 3.382279 29 6 0 0.389917 1.851059 -0.525738 30 1 0 0.567125 1.876565 -1.609444 31 1 0 -0.455290 2.525961 -0.331673 32 1 0 1.269293 2.274550 -0.031872 33 1 0 -0.717521 -0.048029 -0.608279 34 1 0 0.343773 -1.257784 1.085957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341634 0.000000 3 C 2.570442 1.507144 0.000000 4 H 2.755001 2.143365 1.099349 0.000000 5 C 3.739956 2.512970 1.545953 2.144599 0.000000 6 H 3.823162 2.777236 2.193032 2.486242 1.097177 7 H 4.647981 3.472149 2.197784 2.501778 1.095074 8 H 4.103796 2.777201 2.197940 3.073432 1.097376 9 Si 3.700733 2.835535 1.925852 2.477681 2.879049 10 C 4.491406 3.499082 3.123902 4.043311 3.581849 11 H 5.393851 4.510293 4.084607 4.901984 4.573861 12 H 4.048984 3.211694 3.336018 4.309942 3.939655 13 H 4.986487 3.813408 3.341704 4.332367 3.298544 14 C 3.727197 3.516602 3.131329 3.273313 4.496781 15 H 4.752184 4.509565 4.084945 4.282131 5.327089 16 H 3.898466 3.877822 3.374611 3.144438 4.779904 17 H 3.148651 3.212737 3.325552 3.566078 4.777108 18 C 5.342694 4.439017 3.107846 3.259470 3.471125 19 C 5.789528 5.090533 3.707649 3.417855 4.166796 20 C 7.139342 6.407936 4.969405 4.637077 5.167707 21 C 7.992471 7.095471 5.637105 5.520513 5.558322 22 C 7.692872 6.659767 5.273397 5.433252 5.065544 23 C 6.455696 5.401245 4.103042 4.433404 4.038185 24 H 6.522857 5.383015 4.260393 4.829815 4.073449 25 H 8.564855 7.463972 6.121663 6.377642 5.751427 26 H 9.039396 8.147063 6.673308 6.508620 6.511281 27 H 7.663391 7.060418 5.650452 5.136640 5.911401 28 H 5.285472 4.811223 3.553574 3.007235 4.301500 29 C 1.503644 2.553344 3.203867 2.860255 4.527409 30 H 2.154286 3.287548 4.018707 3.580251 5.161817 31 H 2.160187 3.246033 3.896672 3.623147 5.344153 32 H 2.173266 2.743858 2.836144 2.174769 4.152222 33 H 1.090566 2.082000 3.515988 3.817234 4.525059 34 H 2.077819 1.092213 2.194439 3.063471 2.674371 6 7 8 9 10 6 H 0.000000 7 H 1.773334 0.000000 8 H 1.765925 1.769537 0.000000 9 Si 3.863332 3.039067 3.119234 0.000000 10 C 4.594378 3.882052 3.185139 1.894547 0.000000 11 H 5.621532 4.723217 4.195585 2.508701 1.096384 12 H 4.815551 4.489828 3.469909 2.495346 1.096268 13 H 4.290773 3.527533 2.650417 2.527183 1.096193 14 C 5.313248 4.743977 4.843873 1.892907 3.087428 15 H 6.228262 5.465640 5.568434 2.498640 3.273207 16 H 5.480745 4.936595 5.337654 2.521005 4.055791 17 H 5.489277 5.244350 5.037144 2.500056 3.309879 18 C 4.453188 2.973836 3.854279 1.897083 3.103558 19 C 4.959384 3.556998 4.816164 2.882354 4.417737 20 C 5.893525 4.352522 5.795852 4.196050 5.540953 21 C 6.348368 4.636669 5.984777 4.727830 5.672458 22 C 5.969727 4.206995 5.250918 4.209392 4.732625 23 C 5.047613 3.376546 4.145479 2.900531 3.352281 24 H 5.121990 3.571799 3.887858 3.027306 2.821997 25 H 6.643220 4.884733 5.783370 5.056073 5.260197 26 H 7.240816 5.533804 6.937708 5.814894 6.715103 27 H 6.520967 5.107063 6.646838 5.036596 6.517427 28 H 4.967069 3.875262 5.090373 2.997703 4.777024 29 C 4.574948 5.233432 5.147592 4.169165 5.388428 30 H 4.990020 5.891411 5.816679 5.201579 6.403327 31 H 5.530866 6.010547 5.892222 4.416491 5.560717 32 H 4.251297 4.668020 4.940965 3.772703 5.288534 33 H 4.527212 5.515920 4.705651 4.555096 5.017377 34 H 2.924450 3.720625 2.501874 3.291366 3.353787 11 12 13 14 15 11 H 0.000000 12 H 1.768256 0.000000 13 H 1.769528 1.768073 0.000000 14 C 3.303186 3.278093 4.058540 0.000000 15 H 3.112889 3.547730 4.296066 1.096431 0.000000 16 H 4.308874 4.301140 4.942634 1.096152 1.767898 17 H 3.625267 3.125694 4.318334 1.095583 1.773638 18 C 3.316069 4.053120 3.352954 3.087528 3.310937 19 C 4.616194 5.281287 4.732064 3.515409 3.769316 20 C 5.617457 6.491237 5.719707 4.834591 4.935966 21 C 5.623568 6.721489 5.658875 5.638181 5.609352 22 C 4.625099 5.821428 4.577560 5.393085 5.321427 23 C 3.343927 4.434762 3.266529 4.247602 4.259590 24 H 2.743532 3.906800 2.522345 4.510931 4.481019 25 H 5.056427 6.353347 4.953781 6.307470 6.163689 26 H 6.618345 7.776717 6.653026 6.677735 6.602463 27 H 6.609839 7.420998 6.745962 5.441195 5.563073 28 H 5.069111 5.479437 5.234084 3.187885 3.609000 29 C 6.170046 5.101529 6.007239 3.708708 4.744266 30 H 7.226577 6.077443 6.953780 4.794479 5.821738 31 H 6.197093 5.209223 6.332386 3.481705 4.388421 32 H 6.040241 5.226983 5.876938 3.411976 4.464614 33 H 5.900912 4.365149 5.490257 4.502352 5.444022 34 H 4.407133 2.887755 3.473764 4.184578 5.057569 16 17 18 19 20 16 H 0.000000 17 H 1.769282 0.000000 18 C 3.297668 4.043877 0.000000 19 C 3.267871 4.542668 1.408389 0.000000 20 C 4.537828 5.890880 2.447426 1.395184 0.000000 21 C 5.560207 6.693439 2.830898 2.417273 1.396549 22 C 5.587099 6.380482 2.446565 2.782821 2.413019 23 C 4.610393 5.158611 1.406644 2.403251 2.784138 24 H 5.090345 5.280569 2.162992 3.396467 3.871512 25 H 6.589028 7.259783 3.426374 3.870131 3.400324 26 H 6.547414 7.744890 3.917977 3.403601 2.158313 27 H 4.947921 6.480769 3.427674 2.155026 1.087314 28 H 2.636541 4.144537 2.166864 1.088845 2.141058 29 C 3.462165 3.228491 5.556725 5.649716 6.951375 30 H 4.469600 4.300558 6.515149 6.516531 7.759421 31 H 3.216825 2.836115 5.852754 5.933019 7.248749 32 H 2.943347 3.263161 4.862643 4.762575 6.005986 33 H 4.773533 3.737918 6.297189 6.830790 8.191557 34 H 4.736016 3.816982 4.920373 5.778736 7.059573 21 22 23 24 25 21 C 0.000000 22 C 1.395224 0.000000 23 C 2.418154 1.396712 0.000000 24 H 3.394701 2.143216 1.087547 0.000000 25 H 2.156219 1.087328 2.155799 2.461451 0.000000 26 H 1.087079 2.157493 3.404740 4.290898 2.487068 27 H 2.157403 3.400102 3.871436 4.958824 4.301326 28 H 3.394275 3.871452 3.398148 4.309799 4.958777 29 C 8.006985 7.958062 6.844729 7.126951 8.931225 30 H 8.855507 8.871279 7.801328 8.103767 9.849968 31 H 8.330759 8.290873 7.163351 7.440844 9.273568 32 H 7.125376 7.206117 6.201614 6.623588 8.217820 33 H 9.002979 8.624967 7.341370 7.299172 9.453081 34 H 7.580282 6.965278 5.661888 5.436577 7.652834 26 27 28 29 30 26 H 0.000000 27 H 2.487815 0.000000 28 H 4.289688 2.458655 0.000000 29 C 9.007526 7.281325 4.902378 0.000000 30 H 9.823266 8.004154 5.718409 1.098395 0.000000 31 H 9.335823 7.558989 5.146297 1.098876 1.760609 32 H 8.090051 6.266767 3.948666 1.093869 1.772052 33 H 10.060487 8.739305 6.349816 2.199947 2.521251 34 H 8.630890 7.805661 5.654377 3.502084 4.139954 31 32 33 34 31 H 0.000000 32 H 1.768410 0.000000 33 H 2.602057 3.110313 0.000000 34 H 4.118847 3.818836 2.336726 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0707832 0.3393176 0.3241195 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.7790930541 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.001042 0.002059 0.002604 Rot= 1.000000 -0.000150 0.000178 0.000071 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) = -796.941440236 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 0.001575282 -0.000722482 -0.001421320 2 6 -0.002773318 0.001457122 0.002435482 3 6 0.002549560 -0.002273206 -0.001891191 4 1 -0.001332559 0.001460137 0.000912635 5 6 0.000007941 0.000029628 -0.000070461 6 1 0.000001113 0.000012418 0.000006253 7 1 0.000014544 -0.000010360 0.000019358 8 1 0.000001163 -0.000009232 0.000023828 9 14 0.000002774 -0.000002515 0.000022769 10 6 0.000022482 0.000081456 -0.000032291 11 1 -0.000010216 -0.000014067 0.000012569 12 1 -0.000005503 -0.000017131 0.000008372 13 1 -0.000005790 -0.000021436 -0.000000826 14 6 -0.000037224 -0.000007864 0.000027154 15 1 -0.000002820 -0.000003653 0.000012872 16 1 0.000000512 -0.000020900 -0.000005225 17 1 0.000049772 0.000011773 0.000007998 18 6 0.000006989 -0.000014017 0.000025867 19 6 -0.000002479 0.000016501 -0.000008831 20 6 -0.000020857 0.000008704 -0.000028969 21 6 0.000000619 -0.000026489 0.000007301 22 6 0.000008134 0.000019062 0.000018036 23 6 -0.000011314 -0.000008695 -0.000018127 24 1 -0.000013501 0.000007051 0.000007640 25 1 0.000002286 -0.000001301 -0.000003128 26 1 -0.000001251 0.000008911 -0.000000049 27 1 0.000004306 0.000001835 0.000012599 28 1 -0.000006285 0.000004006 0.000003678 29 6 -0.000035705 -0.000007018 -0.000034210 30 1 0.000007433 -0.000008814 0.000003132 31 1 0.000005902 -0.000013176 -0.000005989 32 1 -0.000032049 0.000042186 -0.000002956 33 1 0.000004268 -0.000004325 -0.000005732 34 1 0.000025792 0.000025890 -0.000038240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773318 RMS 0.000632390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695554 RMS 0.000206136 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= -1.14D-04 DEPred=-1.16D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.3487D-01 3.5694D-01 Trust test= 9.83D-01 RLast= 1.19D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00108 0.00146 0.00206 0.00257 Eigenvalues --- 0.00368 0.01212 0.01381 0.01839 0.02046 Eigenvalues --- 0.02050 0.02147 0.02197 0.02302 0.02421 Eigenvalues --- 0.02431 0.02515 0.02627 0.02919 0.03117 Eigenvalues --- 0.03203 0.03628 0.03949 0.04283 0.04541 Eigenvalues --- 0.04765 0.05145 0.05280 0.05412 0.05502 Eigenvalues --- 0.06828 0.06844 0.08165 0.08591 0.11312 Eigenvalues --- 0.12050 0.12812 0.12861 0.13146 0.13312 Eigenvalues --- 0.13336 0.13874 0.14138 0.14288 0.14558 Eigenvalues --- 0.14973 0.15182 0.15605 0.15893 0.15977 Eigenvalues --- 0.15995 0.16087 0.16323 0.16787 0.16911 Eigenvalues --- 0.17091 0.18631 0.19651 0.19856 0.20119 Eigenvalues --- 0.20516 0.21777 0.21969 0.23294 0.25615 Eigenvalues --- 0.27845 0.32212 0.32576 0.33463 0.33799 Eigenvalues --- 0.33847 0.33943 0.34073 0.34097 0.34177 Eigenvalues --- 0.34281 0.34354 0.34443 0.34566 0.34698 Eigenvalues --- 0.34744 0.34929 0.35110 0.35127 0.35139 Eigenvalues --- 0.35157 0.35226 0.35311 0.35671 0.41567 Eigenvalues --- 0.41755 0.45569 0.45834 0.46761 0.60498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.38842167D-06 EMin= 4.19238895D-04 Quartic linear search produced a step of -0.00472. Iteration 1 RMS(Cart)= 0.01353371 RMS(Int)= 0.00006086 Iteration 2 RMS(Cart)= 0.00009661 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53532 -0.00002 0.00000 -0.00012 -0.00012 2.53520 R2 2.84147 0.00001 0.00000 -0.00005 -0.00005 2.84143 R3 2.06087 0.00000 0.00000 0.00003 0.00003 2.06090 R4 2.84809 0.00010 0.00001 0.00021 0.00022 2.84831 R5 2.06398 -0.00004 0.00000 -0.00013 -0.00013 2.06385 R6 2.07747 0.00002 0.00000 0.00009 0.00009 2.07756 R7 2.92143 -0.00001 0.00001 -0.00007 -0.00006 2.92137 R8 3.63933 0.00006 0.00000 0.00012 0.00012 3.63945 R9 2.07336 -0.00001 0.00000 -0.00002 -0.00002 2.07335 R10 2.06939 0.00002 0.00000 0.00001 0.00001 2.06940 R11 2.07374 0.00002 0.00000 0.00009 0.00008 2.07382 R12 3.58017 -0.00003 0.00000 -0.00028 -0.00028 3.57989 R13 3.57708 -0.00003 0.00000 0.00000 0.00000 3.57708 R14 3.58497 -0.00001 0.00000 -0.00008 -0.00008 3.58489 R15 2.07187 0.00001 0.00000 0.00004 0.00004 2.07190 R16 2.07165 0.00000 0.00000 -0.00002 -0.00002 2.07162 R17 2.07151 0.00001 0.00000 0.00005 0.00005 2.07155 R18 2.07195 0.00001 0.00000 0.00002 0.00002 2.07197 R19 2.07143 -0.00001 0.00000 0.00004 0.00003 2.07146 R20 2.07035 -0.00005 0.00000 -0.00010 -0.00010 2.07025 R21 2.66147 0.00001 0.00000 0.00010 0.00010 2.66157 R22 2.65817 -0.00001 0.00000 -0.00014 -0.00014 2.65803 R23 2.63652 -0.00001 0.00000 -0.00009 -0.00009 2.63642 R24 2.05762 0.00000 0.00000 0.00005 0.00005 2.05767 R25 2.63909 0.00002 0.00000 0.00008 0.00008 2.63918 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63659 -0.00001 0.00000 -0.00007 -0.00007 2.63652 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63940 0.00002 0.00000 0.00011 0.00011 2.63952 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05517 0.00000 0.00000 0.00001 0.00001 2.05518 R32 2.07567 0.00000 0.00000 0.00009 0.00010 2.07576 R33 2.07658 -0.00001 0.00000 -0.00006 -0.00006 2.07652 R34 2.06711 -0.00001 0.00000 -0.00004 -0.00004 2.06707 A1 2.22607 0.00019 0.00000 0.00111 0.00111 2.22718 A2 2.04853 -0.00010 0.00000 -0.00049 -0.00049 2.04804 A3 2.00829 -0.00009 0.00000 -0.00060 -0.00060 2.00769 A4 2.24852 0.00022 0.00001 0.00075 0.00076 2.24927 A5 2.03970 -0.00008 0.00000 -0.00046 -0.00045 2.03925 A6 1.99369 -0.00010 0.00000 -0.00020 -0.00021 1.99349 A7 1.91364 0.00000 0.00000 -0.00029 -0.00029 1.91334 A8 1.93355 0.00015 0.00003 -0.00041 -0.00038 1.93317 A9 1.93354 -0.00012 -0.00001 0.00063 0.00062 1.93416 A10 1.86965 0.00058 0.00010 -0.00054 -0.00044 1.86920 A11 1.86341 -0.00060 -0.00008 0.00007 -0.00002 1.86340 A12 1.94743 -0.00001 -0.00003 0.00050 0.00047 1.94790 A13 1.93729 -0.00001 0.00000 -0.00003 -0.00003 1.93725 A14 1.94610 0.00002 0.00000 0.00010 0.00010 1.94620 A15 1.94389 0.00000 0.00000 0.00002 0.00002 1.94391 A16 1.88459 0.00000 0.00000 0.00008 0.00008 1.88467 A17 1.87029 0.00001 0.00000 0.00008 0.00008 1.87037 A18 1.87846 -0.00002 0.00000 -0.00025 -0.00025 1.87821 A19 1.91473 0.00001 -0.00001 0.00057 0.00055 1.91528 A20 1.92272 0.00002 0.00005 -0.00041 -0.00037 1.92235 A21 1.89835 -0.00002 -0.00001 -0.00052 -0.00052 1.89783 A22 1.90605 -0.00002 -0.00002 0.00011 0.00009 1.90615 A23 1.91769 0.00002 0.00000 0.00056 0.00057 1.91826 A24 1.90426 -0.00001 -0.00001 -0.00032 -0.00033 1.90393 A25 1.94078 0.00002 0.00000 0.00048 0.00048 1.94126 A26 1.92369 0.00002 0.00000 -0.00007 -0.00007 1.92362 A27 1.96511 0.00001 0.00001 -0.00022 -0.00021 1.96490 A28 1.87623 -0.00002 0.00000 -0.00019 -0.00019 1.87604 A29 1.87829 -0.00001 0.00000 0.00000 -0.00001 1.87829 A30 1.87619 -0.00002 0.00000 -0.00001 -0.00001 1.87618 A31 1.92969 0.00000 -0.00002 0.00010 0.00008 1.92977 A32 1.95900 -0.00002 0.00001 -0.00068 -0.00068 1.95832 A33 1.93228 0.00000 0.00001 0.00038 0.00039 1.93267 A34 1.87577 0.00001 0.00000 -0.00012 -0.00012 1.87564 A35 1.88536 0.00001 0.00000 0.00023 0.00023 1.88559 A36 1.87896 0.00000 0.00000 0.00011 0.00012 1.87908 A37 2.10603 -0.00003 0.00000 -0.00092 -0.00093 2.10510 A38 2.13092 0.00002 0.00000 0.00084 0.00084 2.13176 A39 2.04618 0.00002 0.00000 0.00009 0.00009 2.04626 A40 2.12249 -0.00001 0.00000 -0.00001 -0.00001 2.12248 A41 2.09163 0.00000 0.00000 -0.00002 -0.00002 2.09160 A42 2.06906 0.00001 0.00000 0.00003 0.00003 2.06910 A43 2.09377 0.00000 0.00000 -0.00005 -0.00005 2.09372 A44 2.09377 0.00001 0.00000 0.00009 0.00009 2.09385 A45 2.09565 -0.00001 0.00000 -0.00004 -0.00004 2.09561 A46 2.08764 0.00001 0.00000 0.00004 0.00004 2.08768 A47 2.09746 -0.00001 0.00000 -0.00006 -0.00006 2.09741 A48 2.09808 0.00000 0.00000 0.00001 0.00002 2.09809 A49 2.09478 0.00000 0.00000 0.00002 0.00002 2.09479 A50 2.09565 0.00000 0.00000 0.00003 0.00003 2.09567 A51 2.09276 0.00000 0.00000 -0.00004 -0.00004 2.09272 A52 2.12151 -0.00001 0.00000 -0.00008 -0.00008 2.12143 A53 2.08962 0.00000 0.00000 0.00005 0.00005 2.08967 A54 2.07204 0.00001 0.00000 0.00004 0.00004 2.07208 A55 1.93400 -0.00002 0.00000 0.00006 0.00006 1.93406 A56 1.94175 -0.00002 0.00001 -0.00060 -0.00059 1.94116 A57 1.96571 0.00006 0.00000 0.00082 0.00081 1.96652 A58 1.85883 0.00001 0.00000 -0.00013 -0.00013 1.85870 A59 1.88258 -0.00001 0.00000 0.00003 0.00003 1.88261 A60 1.87635 -0.00003 0.00000 -0.00023 -0.00022 1.87613 D1 0.06378 -0.00048 0.00000 -0.00291 -0.00291 0.06087 D2 -3.13559 0.00043 0.00013 -0.00087 -0.00074 -3.13633 D3 -3.10526 -0.00048 -0.00007 -0.00201 -0.00207 -3.10734 D4 -0.02144 0.00043 0.00006 0.00004 0.00010 -0.02135 D5 2.19143 0.00000 -0.00009 -0.00917 -0.00926 2.18216 D6 -2.02724 -0.00002 -0.00009 -0.00967 -0.00976 -2.03701 D7 0.08085 -0.00002 -0.00009 -0.00982 -0.00990 0.07094 D8 -0.92325 0.00000 -0.00003 -0.01006 -0.01008 -0.93334 D9 1.14126 -0.00002 -0.00003 -0.01056 -0.01059 1.13067 D10 -3.03383 -0.00002 -0.00002 -0.01070 -0.01073 -3.04456 D11 -0.43634 0.00170 0.00000 0.00000 0.00000 -0.43634 D12 -2.49625 0.00089 -0.00014 0.00110 0.00096 -2.49529 D13 1.61591 0.00089 -0.00011 0.00028 0.00018 1.61609 D14 2.76177 0.00081 -0.00012 -0.00199 -0.00211 2.75965 D15 0.70185 0.00001 -0.00026 -0.00090 -0.00116 0.70070 D16 -1.46917 0.00000 -0.00023 -0.00171 -0.00194 -1.47111 D17 1.04776 0.00017 0.00002 -0.00138 -0.00136 1.04640 D18 -3.13342 0.00017 0.00002 -0.00123 -0.00121 -3.13463 D19 -1.03469 0.00016 0.00002 -0.00147 -0.00144 -1.03613 D20 -1.03877 -0.00027 -0.00005 -0.00046 -0.00052 -1.03928 D21 1.06324 -0.00027 -0.00006 -0.00031 -0.00037 1.06287 D22 -3.12121 -0.00028 -0.00005 -0.00055 -0.00060 -3.12182 D23 -3.07234 0.00011 0.00001 -0.00049 -0.00049 -3.07283 D24 -0.97033 0.00011 0.00000 -0.00035 -0.00034 -0.97068 D25 1.12840 0.00010 0.00000 -0.00058 -0.00058 1.12782 D26 1.04338 0.00016 0.00006 -0.00423 -0.00417 1.03921 D27 -1.05543 0.00016 0.00006 -0.00447 -0.00441 -1.05984 D28 3.14137 0.00017 0.00005 -0.00352 -0.00347 3.13790 D29 3.12611 -0.00027 0.00000 -0.00419 -0.00419 3.12192 D30 1.02730 -0.00027 0.00000 -0.00443 -0.00442 1.02287 D31 -1.05909 -0.00026 0.00000 -0.00348 -0.00348 -1.06257 D32 -1.11971 0.00006 0.00006 -0.00453 -0.00448 -1.12419 D33 3.06467 0.00007 0.00006 -0.00477 -0.00471 3.05995 D34 0.97828 0.00008 0.00005 -0.00382 -0.00377 0.97451 D35 3.12457 -0.00001 0.00001 -0.00167 -0.00166 3.12291 D36 -1.07967 -0.00001 0.00001 -0.00165 -0.00164 -1.08130 D37 1.01508 -0.00001 0.00001 -0.00185 -0.00184 1.01324 D38 -1.04970 0.00001 0.00005 -0.00176 -0.00171 -1.05141 D39 1.02925 0.00001 0.00005 -0.00173 -0.00169 1.02756 D40 3.12400 0.00001 0.00005 -0.00194 -0.00190 3.12210 D41 1.03838 -0.00001 0.00003 -0.00173 -0.00171 1.03668 D42 3.11734 0.00000 0.00002 -0.00171 -0.00169 3.11565 D43 -1.07110 -0.00001 0.00002 -0.00192 -0.00190 -1.07300 D44 3.11246 0.00001 0.00006 -0.00495 -0.00489 3.10757 D45 -1.07645 0.00001 0.00005 -0.00550 -0.00544 -1.08190 D46 1.02368 0.00000 0.00007 -0.00555 -0.00548 1.01820 D47 1.00843 -0.00001 0.00006 -0.00546 -0.00541 1.00302 D48 3.10270 0.00000 0.00005 -0.00601 -0.00596 3.09674 D49 -1.08035 -0.00002 0.00006 -0.00606 -0.00600 -1.08635 D50 -1.08793 0.00000 0.00007 -0.00603 -0.00596 -1.09389 D51 1.00634 0.00000 0.00006 -0.00657 -0.00651 0.99983 D52 3.10648 -0.00002 0.00008 -0.00663 -0.00655 3.09993 D53 1.22168 -0.00001 0.00003 -0.01836 -0.01833 1.20335 D54 -1.90754 0.00000 0.00002 -0.01866 -0.01864 -1.92618 D55 -2.96536 0.00001 0.00001 -0.01764 -0.01763 -2.98299 D56 0.18861 0.00001 0.00000 -0.01794 -0.01794 0.17067 D57 -0.87618 -0.00002 -0.00002 -0.01736 -0.01737 -0.89355 D58 2.27779 -0.00002 -0.00002 -0.01766 -0.01768 2.26011 D59 -3.12921 0.00001 0.00000 -0.00021 -0.00022 -3.12942 D60 0.01525 0.00001 0.00000 -0.00073 -0.00073 0.01452 D61 0.00059 0.00001 0.00000 0.00008 0.00009 0.00068 D62 -3.13813 0.00000 0.00000 -0.00043 -0.00043 -3.13856 D63 3.13012 -0.00001 0.00000 0.00040 0.00040 3.13052 D64 -0.01408 -0.00001 0.00000 0.00020 0.00020 -0.01388 D65 0.00050 -0.00001 0.00000 0.00011 0.00011 0.00060 D66 3.13949 -0.00001 0.00000 -0.00009 -0.00009 3.13940 D67 -0.00120 0.00000 0.00000 -0.00007 -0.00008 -0.00127 D68 -3.14058 0.00000 0.00000 -0.00025 -0.00025 -3.14083 D69 3.13757 0.00000 0.00000 0.00043 0.00043 3.13800 D70 -0.00182 0.00000 0.00000 0.00026 0.00026 -0.00156 D71 0.00070 0.00000 0.00000 -0.00013 -0.00013 0.00057 D72 -3.13997 0.00000 0.00000 -0.00001 -0.00001 -3.13998 D73 3.14008 0.00000 0.00000 0.00005 0.00005 3.14013 D74 -0.00058 0.00000 0.00000 0.00016 0.00016 -0.00042 D75 0.00037 0.00001 0.00000 0.00032 0.00032 0.00069 D76 -3.13986 0.00000 0.00000 0.00004 0.00004 -3.13982 D77 3.14103 0.00000 0.00000 0.00020 0.00020 3.14124 D78 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00073 D79 -0.00098 0.00000 0.00000 -0.00031 -0.00031 -0.00129 D80 -3.14000 0.00000 0.00000 -0.00012 -0.00011 -3.14011 D81 3.13925 0.00000 0.00000 -0.00004 -0.00004 3.13922 D82 0.00024 0.00001 0.00000 0.00016 0.00016 0.00040 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.042731 0.001800 NO RMS Displacement 0.013536 0.001200 NO Predicted change in Energy=-1.712664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085611 0.449881 -0.067137 2 6 0 0.708811 -0.243884 0.897289 3 6 0 1.809072 0.204511 1.824763 4 1 0 2.370014 1.028522 1.361060 5 6 0 2.813543 -0.942895 2.078478 6 1 0 3.274310 -1.276632 1.140347 7 1 0 3.614975 -0.632227 2.757002 8 1 0 2.319836 -1.815308 2.525113 9 14 0 1.080394 0.886335 3.471968 10 6 0 0.062593 -0.462674 4.328120 11 1 0 -0.348852 -0.105783 5.279666 12 1 0 -0.781564 -0.759621 3.694875 13 1 0 0.650240 -1.363968 4.537961 14 6 0 -0.030638 2.379033 3.124742 15 1 0 -0.476815 2.751660 4.054397 16 1 0 0.521351 3.209152 2.668891 17 1 0 -0.844150 2.106856 2.443346 18 6 0 2.511533 1.425932 4.594218 19 6 0 3.297601 2.547294 4.265041 20 6 0 4.363821 2.953916 5.067682 21 6 0 4.672066 2.243986 6.230201 22 6 0 3.909036 1.129642 6.580304 23 6 0 2.844342 0.729032 5.769805 24 1 0 2.262776 -0.141766 6.063513 25 1 0 4.141427 0.572450 7.484628 26 1 0 5.501173 2.558682 6.858928 27 1 0 4.952733 3.824269 4.788538 28 1 0 3.075454 3.119519 3.365679 29 6 0 0.378446 1.852141 -0.524064 30 1 0 0.565204 1.879049 -1.606183 31 1 0 -0.476017 2.517601 -0.338264 32 1 0 1.248308 2.286053 -0.022505 33 1 0 -0.714983 -0.054440 -0.609425 34 1 0 0.352932 -1.259675 1.082482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.570956 1.507262 0.000000 4 H 2.755552 2.143291 1.099396 0.000000 5 C 3.739667 2.512712 1.545922 2.144270 0.000000 6 H 3.821868 2.776226 2.192974 2.486001 1.097168 7 H 4.647917 3.472050 2.197837 2.501334 1.095081 8 H 4.103975 2.777515 2.197962 3.073256 1.097421 9 Si 3.702074 2.836273 1.925913 2.477755 2.879532 10 C 4.489050 3.498009 3.124439 4.043674 3.585976 11 H 5.393128 4.510317 4.085251 4.902485 4.577019 12 H 4.045692 3.211494 3.337403 4.310057 3.946026 13 H 4.981545 3.809529 3.341326 4.332936 3.302459 14 C 3.731385 3.519663 3.130978 3.270716 4.496581 15 H 4.754109 4.510690 4.084669 4.281087 5.327331 16 H 3.910153 3.885508 3.376188 3.143743 4.779354 17 H 3.148420 3.213714 3.322822 3.558791 4.776278 18 C 5.344718 4.439074 3.107282 3.260563 3.468645 19 C 5.786518 5.082742 3.695850 3.405906 4.146901 20 C 7.137201 6.401344 4.960090 4.628332 5.150130 21 C 7.994427 7.094846 5.635963 5.521353 5.554018 22 C 7.698645 6.665184 5.280236 5.442364 5.075623 23 C 6.462076 5.408186 4.112210 4.444291 4.052429 24 H 6.532609 5.395842 4.277004 4.847076 4.101909 25 H 8.572854 7.472770 6.132645 6.390931 5.769402 26 H 9.041335 8.146303 6.672073 6.509386 6.506696 27 H 7.658522 7.050004 5.636419 5.121938 5.886120 28 H 5.277344 4.796502 3.532056 2.981345 4.269508 29 C 1.503618 2.553960 3.205989 2.863282 4.529366 30 H 2.154343 3.285550 4.015305 3.575648 5.157047 31 H 2.159722 3.249031 3.905214 3.633860 5.351344 32 H 2.173795 2.745480 2.838956 2.180334 4.158148 33 H 1.090581 2.081650 3.516132 3.817437 4.523790 34 H 2.077419 1.092144 2.194348 3.063017 2.673381 6 7 8 9 10 6 H 0.000000 7 H 1.773382 0.000000 8 H 1.766004 1.769417 0.000000 9 Si 3.863697 3.039953 3.119556 0.000000 10 C 4.597776 3.888004 3.189921 1.894397 0.000000 11 H 5.624247 4.727886 4.199040 2.508947 1.096403 12 H 4.821103 4.497265 3.478721 2.495144 1.096256 13 H 4.293850 3.535098 2.653830 2.526903 1.096218 14 C 5.312663 4.742723 4.845284 1.892909 3.087411 15 H 6.228143 5.465956 5.569305 2.498711 3.270753 16 H 5.480647 4.932998 5.338578 2.520503 4.055342 17 H 5.487031 5.242590 5.039926 2.500320 3.313161 18 C 4.451393 2.971358 3.850139 1.897042 3.104021 19 C 4.938286 3.533308 4.797465 2.881624 4.419181 20 C 5.874396 4.331332 5.778237 4.195484 5.542616 21 C 6.344690 4.631755 5.978171 4.727703 5.673726 22 C 5.982154 4.219988 5.257647 4.209771 4.733173 23 C 5.063541 3.394685 4.156537 2.901089 3.352126 24 H 5.152542 3.605831 3.914623 3.028387 2.820528 25 H 6.664901 4.907021 5.797962 5.056668 5.260410 26 H 7.236762 5.528603 6.930703 5.814769 6.716527 27 H 6.491964 5.077115 6.622693 5.035854 6.519458 28 H 4.931308 3.838903 5.062611 2.996443 4.778674 29 C 4.576628 5.235705 5.149433 4.170586 5.385334 30 H 4.984075 5.886000 5.813314 5.199858 6.399393 31 H 5.536013 6.019826 5.898289 4.427336 5.563027 32 H 4.260239 4.673663 4.945674 3.768122 5.281037 33 H 4.524370 5.514999 4.704904 4.556996 5.015040 34 H 2.922001 3.720032 2.501725 3.293054 3.354649 11 12 13 14 15 11 H 0.000000 12 H 1.768136 0.000000 13 H 1.769560 1.768075 0.000000 14 C 3.304432 3.277207 4.058428 0.000000 15 H 3.111694 3.542770 4.294471 1.096441 0.000000 16 H 4.308386 4.301324 4.942010 1.096170 1.767841 17 H 3.631226 3.128407 4.320559 1.095528 1.773751 18 C 3.316292 4.053387 3.354269 3.087134 3.313486 19 C 4.622218 5.282079 4.730854 3.522182 3.785809 20 C 5.622809 6.492298 5.719738 4.839088 4.949688 21 C 5.624460 6.722470 5.661810 5.637157 5.612739 22 C 4.620340 5.822090 4.583558 5.387292 5.314775 23 C 3.336711 4.434931 3.272945 4.240799 4.250145 24 H 2.726961 3.906430 2.534040 4.500061 4.462491 25 H 5.048214 6.353934 4.961950 6.299085 6.151715 26 H 6.619383 7.777862 6.656247 6.676628 6.605981 27 H 6.617652 7.422284 6.744779 5.448936 5.582960 28 H 5.078562 5.480208 5.230446 3.202214 3.637068 29 C 6.168121 5.095721 6.003443 3.709279 4.743724 30 H 7.224263 6.072691 6.948014 4.794441 5.821462 31 H 6.201568 5.205742 6.333451 3.494277 4.398892 32 H 6.031983 5.216840 5.871813 3.398457 4.451288 33 H 5.900685 4.362192 5.484002 4.509338 5.448134 34 H 4.409118 2.891666 3.469813 4.190244 5.060787 16 17 18 19 20 16 H 0.000000 17 H 1.769328 0.000000 18 C 3.293566 4.043577 0.000000 19 C 3.270063 4.546059 1.408443 0.000000 20 C 4.536949 5.893013 2.447422 1.395134 0.000000 21 C 5.553639 6.692363 2.830823 2.417231 1.396592 22 C 5.576730 6.376688 2.446496 2.782811 2.413055 23 C 4.600320 5.154484 1.406570 2.403297 2.784224 24 H 5.077861 5.273983 2.162958 3.396529 3.871604 25 H 6.576356 7.254302 3.426289 3.870115 3.400363 26 H 6.540500 7.743684 3.917905 3.403544 2.158320 27 H 4.950597 6.484850 3.427716 2.155035 1.087315 28 H 2.648959 4.152045 2.166922 1.088872 2.141057 29 C 3.472300 3.219494 5.561342 5.651569 6.954477 30 H 4.477427 4.293816 6.514482 6.510285 7.754050 31 H 3.242833 2.835769 5.869120 5.952435 7.269019 32 H 2.936697 3.238968 4.863093 4.759296 6.005202 33 H 4.788206 3.742632 6.299191 6.828636 8.189872 34 H 4.745047 3.823413 4.919790 5.769989 7.051482 21 22 23 24 25 21 C 0.000000 22 C 1.395188 0.000000 23 C 2.418187 1.396771 0.000000 24 H 3.394742 2.143297 1.087553 0.000000 25 H 2.156199 1.087322 2.155821 2.461504 0.000000 26 H 1.087083 2.157473 3.404785 4.290958 2.487072 27 H 2.157421 3.400110 3.871523 4.958918 4.301331 28 H 3.394292 3.871471 3.398186 4.309842 4.958790 29 C 8.013041 7.966124 6.852359 7.136004 8.940738 30 H 8.854852 8.874762 7.805268 8.111084 9.855933 31 H 8.349991 8.307930 7.178598 7.453587 9.289889 32 H 7.128830 7.212062 6.206649 6.630465 8.225790 33 H 9.004641 8.629937 7.346918 7.307721 9.459990 34 H 7.578230 6.969990 5.668605 5.450495 7.661387 26 27 28 29 30 26 H 0.000000 27 H 2.487773 0.000000 28 H 4.289691 2.458735 0.000000 29 C 9.013885 7.282660 4.900021 0.000000 30 H 9.822617 7.995420 5.706096 1.098446 0.000000 31 H 9.355643 7.580422 5.166666 1.098847 1.760542 32 H 8.094153 6.263785 3.938644 1.093847 1.772095 33 H 10.062073 8.735296 6.343728 2.199529 2.524042 34 H 8.628533 7.793556 5.639367 3.502149 4.138305 31 32 33 34 31 H 0.000000 32 H 1.768223 0.000000 33 H 2.597312 3.110771 0.000000 34 H 4.119889 3.820325 2.335719 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0720485 0.3390264 0.3240864 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.7384690834 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000157 0.000330 0.000455 Rot= 1.000000 0.000035 0.000030 0.000211 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) = -796.941441403 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 0.001467072 -0.000666935 -0.001407479 2 6 -0.002650211 0.001424770 0.002433338 3 6 0.002533742 -0.002156419 -0.001933510 4 1 -0.001367915 0.001470324 0.000920990 5 6 -0.000006030 -0.000024202 -0.000002236 6 1 -0.000000326 0.000006658 0.000001837 7 1 0.000003088 0.000005671 0.000001013 8 1 0.000004086 -0.000003125 0.000010264 9 14 -0.000008620 -0.000009450 0.000016100 10 6 0.000031815 0.000017721 -0.000015317 11 1 -0.000008814 -0.000004901 -0.000001520 12 1 -0.000004221 -0.000009076 -0.000002416 13 1 -0.000001963 -0.000004518 -0.000001662 14 6 0.000006236 0.000005577 0.000003411 15 1 -0.000002719 -0.000007480 0.000002650 16 1 -0.000004132 -0.000005622 0.000005018 17 1 -0.000006736 0.000001190 0.000012477 18 6 0.000015676 0.000006758 -0.000011006 19 6 -0.000001657 -0.000003584 -0.000007877 20 6 -0.000008358 0.000007396 -0.000009004 21 6 -0.000004459 -0.000000338 0.000009531 22 6 -0.000007899 -0.000006040 -0.000001435 23 6 -0.000013089 0.000002750 0.000011393 24 1 0.000000866 -0.000004324 0.000000427 25 1 0.000004892 -0.000001226 -0.000000421 26 1 -0.000001333 0.000004960 -0.000001292 27 1 0.000001740 0.000002035 0.000010664 28 1 -0.000006499 -0.000000701 0.000004610 29 6 0.000005460 0.000010301 -0.000020013 30 1 0.000003335 -0.000006029 0.000002242 31 1 0.000002762 -0.000009270 -0.000004547 32 1 0.000014370 -0.000029383 -0.000008537 33 1 -0.000003649 0.000000855 -0.000009193 34 1 0.000013487 -0.000014342 -0.000008503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650211 RMS 0.000620325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713859 RMS 0.000206191 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= -1.17D-06 DEPred=-1.71D-06 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 8.3487D-01 1.6615D-01 Trust test= 6.81D-01 RLast= 5.54D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00046 0.00116 0.00145 0.00213 0.00256 Eigenvalues --- 0.00370 0.01221 0.01411 0.01885 0.02046 Eigenvalues --- 0.02049 0.02146 0.02196 0.02312 0.02423 Eigenvalues --- 0.02429 0.02516 0.02626 0.02918 0.03103 Eigenvalues --- 0.03332 0.03661 0.03958 0.04301 0.04558 Eigenvalues --- 0.04767 0.05182 0.05299 0.05411 0.05510 Eigenvalues --- 0.06845 0.06856 0.08211 0.08561 0.11327 Eigenvalues --- 0.12029 0.12809 0.12862 0.13144 0.13318 Eigenvalues --- 0.13579 0.13972 0.14143 0.14286 0.14568 Eigenvalues --- 0.14973 0.15179 0.15559 0.15889 0.15969 Eigenvalues --- 0.16006 0.16110 0.16490 0.16790 0.16897 Eigenvalues --- 0.17103 0.18662 0.19649 0.19876 0.20116 Eigenvalues --- 0.20499 0.21774 0.21971 0.23298 0.24268 Eigenvalues --- 0.27797 0.31760 0.32602 0.33463 0.33770 Eigenvalues --- 0.33840 0.33941 0.34047 0.34093 0.34176 Eigenvalues --- 0.34273 0.34353 0.34444 0.34563 0.34660 Eigenvalues --- 0.34723 0.34894 0.35099 0.35125 0.35139 Eigenvalues --- 0.35156 0.35217 0.35307 0.35573 0.41562 Eigenvalues --- 0.41755 0.45567 0.45834 0.46762 0.60503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.37002165D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75899 0.24101 Iteration 1 RMS(Cart)= 0.00353621 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 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 2.53520 -0.00001 0.00003 -0.00004 -0.00001 2.53518 R2 2.84143 -0.00002 0.00001 -0.00002 -0.00001 2.84142 R3 2.06090 0.00001 -0.00001 0.00002 0.00001 2.06091 R4 2.84831 0.00003 -0.00005 0.00011 0.00005 2.84837 R5 2.06385 0.00001 0.00003 -0.00001 0.00002 2.06388 R6 2.07756 0.00001 -0.00002 0.00005 0.00003 2.07759 R7 2.92137 0.00001 0.00001 0.00008 0.00010 2.92147 R8 3.63945 0.00001 -0.00003 0.00001 -0.00002 3.63943 R9 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07334 R10 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 R11 2.07382 0.00001 -0.00002 0.00003 0.00001 2.07383 R12 3.57989 -0.00002 0.00007 -0.00011 -0.00004 3.57985 R13 3.57708 0.00000 0.00000 -0.00004 -0.00004 3.57704 R14 3.58489 0.00000 0.00002 -0.00002 -0.00001 3.58488 R15 2.07190 0.00000 -0.00001 0.00001 0.00000 2.07190 R16 2.07162 0.00001 0.00001 0.00002 0.00002 2.07165 R17 2.07155 0.00000 -0.00001 0.00001 0.00000 2.07155 R18 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R19 2.07146 -0.00001 -0.00001 -0.00002 -0.00003 2.07144 R20 2.07025 0.00000 0.00002 -0.00002 0.00001 2.07026 R21 2.66157 -0.00001 -0.00002 0.00000 -0.00003 2.66155 R22 2.65803 0.00001 0.00003 0.00000 0.00003 2.65806 R23 2.63642 0.00000 0.00002 -0.00001 0.00002 2.63644 R24 2.05767 0.00000 -0.00001 -0.00001 -0.00002 2.05765 R25 2.63918 0.00001 -0.00002 0.00002 0.00000 2.63918 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00002 0.00000 0.00001 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63952 0.00000 -0.00003 0.00001 -0.00002 2.63950 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05518 0.00000 0.00000 0.00001 0.00001 2.05518 R32 2.07576 0.00000 -0.00002 -0.00002 -0.00004 2.07572 R33 2.07652 -0.00001 0.00001 -0.00001 0.00000 2.07652 R34 2.06707 0.00000 0.00001 0.00000 0.00001 2.06708 A1 2.22718 -0.00002 -0.00027 0.00011 -0.00015 2.22703 A2 2.04804 0.00002 0.00012 -0.00006 0.00006 2.04810 A3 2.00769 0.00000 0.00015 -0.00007 0.00008 2.00776 A4 2.24927 0.00005 -0.00018 0.00021 0.00002 2.24930 A5 2.03925 0.00002 0.00011 -0.00014 -0.00003 2.03922 A6 1.99349 -0.00003 0.00005 -0.00006 -0.00001 1.99348 A7 1.91334 -0.00001 0.00007 0.00001 0.00008 1.91342 A8 1.93317 0.00019 0.00009 -0.00018 -0.00009 1.93308 A9 1.93416 -0.00016 -0.00015 0.00030 0.00015 1.93431 A10 1.86920 0.00060 0.00011 -0.00015 -0.00005 1.86916 A11 1.86340 -0.00057 0.00000 0.00023 0.00023 1.86362 A12 1.94790 -0.00005 -0.00011 -0.00020 -0.00032 1.94759 A13 1.93725 0.00000 0.00001 -0.00006 -0.00005 1.93720 A14 1.94620 -0.00001 -0.00003 -0.00002 -0.00004 1.94616 A15 1.94391 0.00001 -0.00001 0.00006 0.00006 1.94397 A16 1.88467 0.00000 -0.00002 0.00001 -0.00001 1.88466 A17 1.87037 0.00000 -0.00002 0.00008 0.00006 1.87043 A18 1.87821 0.00000 0.00006 -0.00007 -0.00001 1.87820 A19 1.91528 -0.00002 -0.00013 -0.00010 -0.00024 1.91504 A20 1.92235 0.00004 0.00009 0.00026 0.00035 1.92271 A21 1.89783 -0.00001 0.00013 -0.00011 0.00001 1.89784 A22 1.90615 -0.00001 -0.00002 -0.00004 -0.00006 1.90609 A23 1.91826 0.00002 -0.00014 0.00011 -0.00003 1.91823 A24 1.90393 -0.00002 0.00008 -0.00012 -0.00004 1.90389 A25 1.94126 0.00001 -0.00012 0.00010 -0.00001 1.94125 A26 1.92362 0.00000 0.00002 -0.00001 0.00001 1.92363 A27 1.96490 0.00000 0.00005 0.00006 0.00011 1.96501 A28 1.87604 -0.00001 0.00005 -0.00003 0.00001 1.87605 A29 1.87829 0.00000 0.00000 -0.00003 -0.00003 1.87826 A30 1.87618 -0.00001 0.00000 -0.00010 -0.00009 1.87608 A31 1.92977 -0.00001 -0.00002 -0.00009 -0.00011 1.92966 A32 1.95832 0.00000 0.00016 0.00000 0.00017 1.95849 A33 1.93267 0.00001 -0.00009 0.00009 0.00000 1.93267 A34 1.87564 0.00000 0.00003 0.00001 0.00004 1.87568 A35 1.88559 0.00000 -0.00006 0.00001 -0.00005 1.88555 A36 1.87908 0.00000 -0.00003 -0.00002 -0.00005 1.87903 A37 2.10510 0.00000 0.00022 -0.00003 0.00019 2.10529 A38 2.13176 -0.00001 -0.00020 -0.00001 -0.00021 2.13155 A39 2.04626 0.00001 -0.00002 0.00004 0.00002 2.04628 A40 2.12248 0.00000 0.00000 -0.00002 -0.00002 2.12246 A41 2.09160 0.00000 0.00001 -0.00001 0.00000 2.09160 A42 2.06910 0.00001 -0.00001 0.00003 0.00002 2.06912 A43 2.09372 0.00000 0.00001 -0.00001 0.00001 2.09372 A44 2.09385 0.00001 -0.00002 0.00006 0.00004 2.09390 A45 2.09561 -0.00001 0.00001 -0.00006 -0.00005 2.09557 A46 2.08768 0.00000 -0.00001 0.00002 0.00001 2.08769 A47 2.09741 -0.00001 0.00001 -0.00004 -0.00003 2.09738 A48 2.09809 0.00000 0.00000 0.00002 0.00002 2.09811 A49 2.09479 0.00000 0.00000 -0.00001 -0.00001 2.09478 A50 2.09567 0.00000 -0.00001 -0.00001 -0.00002 2.09565 A51 2.09272 0.00000 0.00001 0.00002 0.00003 2.09275 A52 2.12143 -0.00001 0.00002 -0.00002 0.00000 2.12143 A53 2.08967 0.00000 -0.00001 0.00001 0.00000 2.08967 A54 2.07208 0.00000 -0.00001 0.00001 0.00000 2.07208 A55 1.93406 -0.00001 -0.00001 -0.00013 -0.00015 1.93391 A56 1.94116 0.00001 0.00014 0.00006 0.00020 1.94136 A57 1.96652 -0.00003 -0.00020 -0.00004 -0.00023 1.96629 A58 1.85870 0.00000 0.00003 0.00006 0.00009 1.85879 A59 1.88261 0.00001 -0.00001 -0.00003 -0.00004 1.88258 A60 1.87613 0.00002 0.00005 0.00010 0.00015 1.87628 D1 0.06087 -0.00039 0.00070 0.00049 0.00120 0.06206 D2 -3.13633 0.00049 0.00018 0.00070 0.00087 -3.13545 D3 -3.10734 -0.00041 0.00050 -0.00008 0.00042 -3.10692 D4 -0.02135 0.00046 -0.00002 0.00012 0.00010 -0.02125 D5 2.18216 -0.00002 0.00223 -0.00024 0.00200 2.18416 D6 -2.03701 -0.00001 0.00235 -0.00022 0.00214 -2.03487 D7 0.07094 0.00001 0.00239 -0.00008 0.00231 0.07325 D8 -0.93334 0.00001 0.00243 0.00033 0.00276 -0.93058 D9 1.13067 0.00001 0.00255 0.00035 0.00290 1.13357 D10 -3.04456 0.00003 0.00259 0.00049 0.00307 -3.04149 D11 -0.43634 0.00171 0.00000 0.00000 0.00000 -0.43633 D12 -2.49529 0.00087 -0.00023 0.00029 0.00006 -2.49523 D13 1.61609 0.00091 -0.00004 0.00047 0.00042 1.61651 D14 2.75965 0.00086 0.00051 -0.00019 0.00032 2.75997 D15 0.70070 0.00002 0.00028 0.00010 0.00038 0.70107 D16 -1.47111 0.00006 0.00047 0.00027 0.00074 -1.47037 D17 1.04640 0.00019 0.00033 -0.00059 -0.00026 1.04613 D18 -3.13463 0.00018 0.00029 -0.00063 -0.00034 -3.13497 D19 -1.03613 0.00018 0.00035 -0.00069 -0.00034 -1.03647 D20 -1.03928 -0.00027 0.00012 -0.00041 -0.00028 -1.03957 D21 1.06287 -0.00027 0.00009 -0.00045 -0.00036 1.06252 D22 -3.12182 -0.00028 0.00015 -0.00050 -0.00036 -3.12217 D23 -3.07283 0.00009 0.00012 -0.00048 -0.00036 -3.07319 D24 -0.97068 0.00008 0.00008 -0.00052 -0.00043 -0.97111 D25 1.12782 0.00008 0.00014 -0.00058 -0.00044 1.12738 D26 1.03921 0.00018 0.00101 -0.00038 0.00062 1.03983 D27 -1.05984 0.00018 0.00106 -0.00044 0.00063 -1.05921 D28 3.13790 0.00018 0.00084 -0.00038 0.00045 3.13836 D29 3.12192 -0.00026 0.00101 -0.00007 0.00094 3.12286 D30 1.02287 -0.00026 0.00107 -0.00012 0.00094 1.02382 D31 -1.06257 -0.00026 0.00084 -0.00007 0.00077 -1.06179 D32 -1.12419 0.00009 0.00108 -0.00022 0.00085 -1.12333 D33 3.05995 0.00009 0.00114 -0.00028 0.00086 3.06081 D34 0.97451 0.00009 0.00091 -0.00022 0.00069 0.97520 D35 3.12291 -0.00001 0.00040 0.00051 0.00091 3.12382 D36 -1.08130 -0.00001 0.00039 0.00053 0.00093 -1.08038 D37 1.01324 -0.00002 0.00044 0.00044 0.00088 1.01412 D38 -1.05141 0.00002 0.00041 0.00075 0.00116 -1.05025 D39 1.02756 0.00002 0.00041 0.00077 0.00118 1.02874 D40 3.12210 0.00001 0.00046 0.00068 0.00113 3.12324 D41 1.03668 0.00000 0.00041 0.00065 0.00106 1.03774 D42 3.11565 0.00000 0.00041 0.00067 0.00107 3.11672 D43 -1.07300 0.00000 0.00046 0.00057 0.00103 -1.07197 D44 3.10757 0.00000 0.00118 -0.00080 0.00038 3.10795 D45 -1.08190 -0.00001 0.00131 -0.00085 0.00046 -1.08144 D46 1.01820 0.00000 0.00132 -0.00082 0.00051 1.01870 D47 1.00302 0.00001 0.00130 -0.00081 0.00049 1.00351 D48 3.09674 0.00000 0.00144 -0.00086 0.00057 3.09732 D49 -1.08635 0.00001 0.00145 -0.00083 0.00062 -1.08573 D50 -1.09389 0.00000 0.00144 -0.00085 0.00058 -1.09331 D51 0.99983 0.00000 0.00157 -0.00090 0.00067 1.00050 D52 3.09993 0.00001 0.00158 -0.00087 0.00071 3.10064 D53 1.20335 0.00002 0.00442 0.00034 0.00475 1.20810 D54 -1.92618 0.00002 0.00449 0.00025 0.00475 -1.92143 D55 -2.98299 0.00000 0.00425 0.00021 0.00446 -2.97853 D56 0.17067 0.00000 0.00432 0.00012 0.00445 0.17512 D57 -0.89355 -0.00001 0.00419 0.00016 0.00434 -0.88921 D58 2.26011 -0.00001 0.00426 0.00007 0.00433 2.26444 D59 -3.12942 0.00000 0.00005 0.00000 0.00005 -3.12937 D60 0.01452 0.00000 0.00018 0.00015 0.00033 0.01485 D61 0.00068 0.00000 -0.00002 0.00008 0.00006 0.00074 D62 -3.13856 0.00000 0.00010 0.00023 0.00034 -3.13822 D63 3.13052 0.00000 -0.00010 -0.00010 -0.00020 3.13032 D64 -0.01388 0.00000 -0.00005 0.00001 -0.00004 -0.01392 D65 0.00060 0.00000 -0.00003 -0.00018 -0.00021 0.00040 D66 3.13940 0.00000 0.00002 -0.00008 -0.00005 3.13934 D67 -0.00127 0.00000 0.00002 0.00007 0.00009 -0.00118 D68 -3.14083 0.00000 0.00006 0.00004 0.00010 -3.14073 D69 3.13800 0.00000 -0.00010 -0.00008 -0.00019 3.13781 D70 -0.00156 0.00000 -0.00006 -0.00011 -0.00017 -0.00174 D71 0.00057 0.00000 0.00003 -0.00012 -0.00009 0.00048 D72 -3.13998 0.00000 0.00000 -0.00009 -0.00009 -3.14007 D73 3.14013 0.00000 -0.00001 -0.00009 -0.00010 3.14002 D74 -0.00042 0.00000 -0.00004 -0.00006 -0.00010 -0.00052 D75 0.00069 0.00000 -0.00008 0.00002 -0.00005 0.00063 D76 -3.13982 0.00000 -0.00001 -0.00004 -0.00005 -3.13987 D77 3.14124 0.00000 -0.00005 -0.00001 -0.00005 3.14118 D78 0.00073 0.00000 0.00002 -0.00007 -0.00005 0.00068 D79 -0.00129 0.00000 0.00007 0.00013 0.00021 -0.00109 D80 -3.14011 0.00000 0.00003 0.00003 0.00006 -3.14006 D81 3.13922 0.00000 0.00001 0.00020 0.00020 3.13942 D82 0.00040 0.00000 -0.00004 0.00009 0.00005 0.00045 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011427 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-2.547505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085817 0.449874 -0.067468 2 6 0 0.708024 -0.243870 0.897604 3 6 0 1.808397 0.204047 1.825221 4 1 0 2.370347 1.027260 1.361286 5 6 0 2.811693 -0.944253 2.079849 6 1 0 3.272199 -1.279066 1.141978 7 1 0 3.613389 -0.633875 2.758203 8 1 0 2.317105 -1.815858 2.527096 9 14 0 1.080078 0.886912 3.472144 10 6 0 0.062194 -0.461685 4.328802 11 1 0 -0.349925 -0.104117 5.279804 12 1 0 -0.781496 -0.759440 3.695294 13 1 0 0.649893 -1.362684 4.539766 14 6 0 -0.030787 2.379706 3.124911 15 1 0 -0.476223 2.752810 4.054731 16 1 0 0.520943 3.209524 2.668233 17 1 0 -0.844880 2.107370 2.444266 18 6 0 2.511468 1.426527 4.594059 19 6 0 3.294457 2.550788 4.267500 20 6 0 4.360798 2.957274 5.070064 21 6 0 4.672314 2.244210 6.229790 22 6 0 3.912356 1.126941 6.577271 23 6 0 2.847421 0.726598 5.766971 24 1 0 2.268245 -0.146484 6.058624 25 1 0 4.147358 0.567285 7.479399 26 1 0 5.501579 2.558765 6.858380 27 1 0 4.947275 3.829959 4.793080 28 1 0 3.069604 3.125567 3.370453 29 6 0 0.381216 1.851078 -0.525966 30 1 0 0.565771 1.876617 -1.608473 31 1 0 -0.471024 2.519002 -0.338810 32 1 0 1.253421 2.282823 -0.026602 33 1 0 -0.715340 -0.053850 -0.609495 34 1 0 0.350899 -1.259110 1.083492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341562 0.000000 3 C 2.570990 1.507290 0.000000 4 H 2.755684 2.143383 1.099411 0.000000 5 C 3.739648 2.512700 1.545973 2.144291 0.000000 6 H 3.821652 2.776030 2.192980 2.486076 1.097163 7 H 4.647870 3.472042 2.197854 2.501179 1.095087 8 H 4.104138 2.777684 2.198051 3.073315 1.097426 9 Si 3.702487 2.836432 1.925904 2.477945 2.879261 10 C 4.489843 3.498236 3.124154 4.043597 3.584746 11 H 5.393524 4.510262 4.085029 4.902517 4.576174 12 H 4.046362 3.211160 3.336618 4.309756 3.943961 13 H 4.982987 3.810574 3.341487 4.332959 3.301463 14 C 3.732176 3.519929 3.131340 3.271839 4.496728 15 H 4.755200 4.511096 4.084898 4.281953 5.327178 16 H 3.910123 3.885364 3.376551 3.144945 4.779916 17 H 3.149968 3.214344 3.323512 3.560501 4.776582 18 C 5.344855 4.439191 3.107287 3.260391 3.468715 19 C 5.788019 5.084874 3.698688 3.408987 4.151408 20 C 7.138400 6.403085 4.962259 4.630538 5.153933 21 C 7.994440 7.094952 5.636002 5.521083 5.554297 22 C 7.697622 6.663744 5.278291 5.440058 5.072288 23 C 6.460938 5.406437 4.109747 4.441627 4.048196 24 H 6.530516 5.392578 4.272707 4.842838 4.094193 25 H 8.571179 7.470409 6.129634 6.387539 5.764017 26 H 9.041309 8.146397 6.672104 6.509083 6.506994 27 H 7.660528 7.052806 5.639857 5.125709 5.891981 28 H 5.280305 4.800536 3.537466 2.988077 4.277337 29 C 1.503613 2.553853 3.205875 2.863047 4.528948 30 H 2.154216 3.285897 4.016449 3.577341 5.158022 31 H 2.159859 3.248437 3.903564 3.631668 5.349793 32 H 2.173631 2.745140 2.838760 2.179495 4.156846 33 H 1.090588 2.081687 3.516191 3.817622 4.523864 34 H 2.077404 1.092156 2.194377 3.063140 2.673456 6 7 8 9 10 6 H 0.000000 7 H 1.773377 0.000000 8 H 1.766042 1.769420 0.000000 9 Si 3.863487 3.039764 3.119025 0.000000 10 C 4.596530 3.886825 3.188189 1.894377 0.000000 11 H 5.623335 4.727258 4.197678 2.508921 1.096404 12 H 4.818908 4.495433 3.475922 2.495141 1.096268 13 H 4.292837 3.533757 2.652509 2.526967 1.096219 14 C 5.313037 4.743012 4.844867 1.892888 3.087313 15 H 6.228228 5.465852 5.568579 2.498610 3.270777 16 H 5.481451 4.933865 5.338593 2.520601 4.055331 17 H 5.487645 5.243009 5.039516 2.500302 3.312749 18 C 4.451495 2.971507 3.850087 1.897039 3.103973 19 C 4.943396 3.538611 4.801231 2.881761 4.418854 20 C 5.878902 4.335859 5.781536 4.195578 5.542269 21 C 6.345048 4.632128 5.978387 4.727688 5.673520 22 C 5.978385 4.216057 5.254409 4.209659 4.733190 23 C 5.059020 3.389731 4.152362 2.900937 3.352288 24 H 5.144324 3.597184 3.906518 3.028123 2.821045 25 H 6.658665 4.900775 5.792625 5.056527 5.260571 26 H 7.237149 5.528984 6.930961 5.814754 6.716307 27 H 6.499121 5.083876 6.627800 5.036032 6.519032 28 H 4.940439 3.847590 5.069042 2.996687 4.778213 29 C 4.575765 5.235236 5.149298 4.171678 5.386967 30 H 4.984783 5.887138 5.814161 5.201604 6.400974 31 H 5.534417 6.017853 5.897295 4.426398 5.563760 32 H 4.257711 4.672442 4.944895 3.770920 5.284022 33 H 4.524298 5.515044 4.705167 4.557228 5.015741 34 H 2.921953 3.720136 2.501984 3.292836 3.354291 11 12 13 14 15 11 H 0.000000 12 H 1.768156 0.000000 13 H 1.769543 1.768025 0.000000 14 C 3.303754 3.277673 4.058402 0.000000 15 H 3.111075 3.543767 4.294262 1.096441 0.000000 16 H 4.308008 4.301613 4.942100 1.096156 1.767853 17 H 3.629867 3.128528 4.320503 1.095533 1.773724 18 C 3.316728 4.053374 3.353820 3.087072 3.313035 19 C 4.621125 5.281895 4.731079 3.520231 3.782077 20 C 5.622012 6.492083 5.719622 4.837688 4.946663 21 C 5.624945 6.722323 5.660896 5.637180 5.612218 22 C 4.622333 5.822068 4.581847 5.388561 5.316604 23 C 3.339228 4.434997 3.271126 4.242326 4.252518 24 H 2.731880 3.906656 2.530837 4.502650 4.466944 25 H 5.051193 6.353995 4.959686 6.301058 6.154865 26 H 6.619890 7.777701 6.655268 6.676670 6.605468 27 H 6.616206 7.422031 6.745014 5.446754 5.578507 28 H 5.076382 5.479942 5.231319 3.198285 3.630437 29 C 6.169628 5.097620 6.005172 3.711886 4.746694 30 H 7.225660 6.074031 6.949892 4.797281 5.824547 31 H 6.201955 5.207549 6.334387 3.494364 4.399761 32 H 6.035407 5.220034 5.874155 3.404499 4.457559 33 H 5.900838 4.362733 5.485599 4.509612 5.448809 34 H 4.408423 2.890241 3.470728 4.189757 5.060424 16 17 18 19 20 16 H 0.000000 17 H 1.769287 0.000000 18 C 3.293946 4.043542 0.000000 19 C 3.268634 4.544767 1.408430 0.000000 20 C 4.536177 5.892048 2.447404 1.395143 0.000000 21 C 5.554314 6.692410 2.830809 2.417243 1.396592 22 C 5.578478 6.377638 2.446501 2.782837 2.413068 23 C 4.602130 5.155578 1.406587 2.403314 2.784224 24 H 5.080414 5.275887 2.162977 3.396544 3.871607 25 H 6.578726 7.255816 3.426312 3.870144 3.400368 26 H 6.541220 7.743752 3.917891 3.403544 2.158302 27 H 4.948973 6.483309 3.427718 2.155069 1.087315 28 H 2.644964 4.149426 2.166902 1.088863 2.141069 29 C 3.473874 3.223550 5.561733 5.652776 6.955306 30 H 4.479828 4.297427 6.516113 6.513623 7.757119 31 H 3.240853 2.838085 5.867024 5.949618 7.265982 32 H 2.942351 3.246358 4.864816 4.762032 6.007219 33 H 4.787640 3.743409 6.299268 6.829911 8.190935 34 H 4.744366 3.822929 4.919836 5.772154 7.053363 21 22 23 24 25 21 C 0.000000 22 C 1.395195 0.000000 23 C 2.418178 1.396763 0.000000 24 H 3.394741 2.143294 1.087556 0.000000 25 H 2.156195 1.087325 2.155836 2.461531 0.000000 26 H 1.087083 2.157492 3.404785 4.290971 2.487081 27 H 2.157392 3.400103 3.871524 4.958922 4.301304 28 H 3.394301 3.871488 3.398192 4.309844 4.958810 29 C 8.013009 7.965507 6.851837 7.134981 8.939677 30 H 8.856477 8.875137 7.805488 8.110223 9.855533 31 H 8.347212 8.305663 7.176723 7.452219 9.287790 32 H 7.129710 7.212291 6.207106 6.630337 8.225448 33 H 9.004650 8.628988 7.345861 7.305762 9.458427 34 H 7.578408 6.968416 5.666624 5.446658 7.658749 26 27 28 29 30 26 H 0.000000 27 H 2.487700 0.000000 28 H 4.289685 2.458797 0.000000 29 C 9.013739 7.284032 4.902431 0.000000 30 H 9.824211 7.999563 5.711284 1.098424 0.000000 31 H 9.352706 7.577128 5.163584 1.098846 1.760581 32 H 8.094811 6.266381 3.943187 1.093851 1.772055 33 H 10.062057 8.737105 6.346218 2.199582 2.523074 34 H 8.628731 7.796559 5.643309 3.502077 4.138312 31 32 33 34 31 H 0.000000 32 H 1.768322 0.000000 33 H 2.598563 3.110598 0.000000 34 H 4.119786 3.819967 2.335749 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0717462 0.3390436 0.3240598 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.7210537055 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000109 0.000125 0.000004 Rot= 1.000000 -0.000012 -0.000012 -0.000037 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) = -796.941441681 A.U. after 7 cycles NFock= 7 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 0.001497372 -0.000680010 -0.001445973 2 6 -0.002669183 0.001424144 0.002476009 3 6 0.002551966 -0.002200701 -0.001965819 4 1 -0.001378226 0.001468807 0.000929556 5 6 -0.000001959 -0.000006148 -0.000003978 6 1 0.000001496 0.000002153 0.000003409 7 1 0.000002123 0.000002171 0.000001435 8 1 0.000004379 0.000001231 -0.000000550 9 14 -0.000000167 0.000002990 0.000002280 10 6 0.000014309 0.000006347 -0.000008746 11 1 -0.000003923 -0.000004026 -0.000000839 12 1 -0.000002660 -0.000004127 0.000001138 13 1 -0.000000353 -0.000003954 -0.000001694 14 6 -0.000004605 -0.000000890 -0.000002240 15 1 -0.000002876 -0.000004349 0.000001954 16 1 0.000000595 -0.000002872 0.000000032 17 1 -0.000000357 -0.000001444 0.000007592 18 6 0.000000141 0.000003158 0.000007892 19 6 -0.000005660 0.000004462 0.000001599 20 6 -0.000004251 0.000000728 -0.000004880 21 6 -0.000004266 -0.000000208 0.000003317 22 6 -0.000003313 -0.000001279 0.000001400 23 6 0.000001782 -0.000002948 -0.000000247 24 1 -0.000000524 0.000000895 -0.000000123 25 1 -0.000000421 0.000000898 0.000000562 26 1 -0.000002578 0.000003280 0.000001436 27 1 -0.000001114 0.000001904 0.000005728 28 1 -0.000000769 -0.000002585 -0.000000306 29 6 -0.000000884 0.000001945 -0.000003014 30 1 0.000001768 0.000000417 -0.000003320 31 1 0.000003088 -0.000003672 -0.000004512 32 1 0.000000964 -0.000003865 0.000000885 33 1 -0.000000356 0.000001857 -0.000002078 34 1 0.000008465 -0.000004310 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669183 RMS 0.000627951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712240 RMS 0.000205593 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= -2.77D-07 DEPred=-2.55D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.36D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00047 0.00117 0.00148 0.00216 0.00266 Eigenvalues --- 0.00369 0.01221 0.01391 0.01865 0.02046 Eigenvalues --- 0.02051 0.02147 0.02199 0.02314 0.02425 Eigenvalues --- 0.02436 0.02520 0.02625 0.02917 0.03118 Eigenvalues --- 0.03291 0.03650 0.03958 0.04233 0.04462 Eigenvalues --- 0.04762 0.05136 0.05240 0.05412 0.05477 Eigenvalues --- 0.06841 0.06847 0.08182 0.08525 0.11266 Eigenvalues --- 0.11877 0.12534 0.12844 0.13148 0.13319 Eigenvalues --- 0.13330 0.13860 0.14148 0.14285 0.14561 Eigenvalues --- 0.14974 0.15133 0.15572 0.15895 0.15929 Eigenvalues --- 0.15986 0.16086 0.16350 0.16789 0.16898 Eigenvalues --- 0.17092 0.18610 0.19637 0.19851 0.20051 Eigenvalues --- 0.20490 0.21773 0.21971 0.22945 0.23304 Eigenvalues --- 0.27812 0.31574 0.32598 0.33463 0.33745 Eigenvalues --- 0.33836 0.33940 0.34015 0.34092 0.34177 Eigenvalues --- 0.34271 0.34353 0.34435 0.34548 0.34613 Eigenvalues --- 0.34728 0.34842 0.35094 0.35125 0.35139 Eigenvalues --- 0.35156 0.35214 0.35310 0.35557 0.41558 Eigenvalues --- 0.41755 0.45561 0.45837 0.46758 0.60515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.42634831D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19730 -0.15730 -0.04000 Iteration 1 RMS(Cart)= 0.00057822 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 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 2.53518 0.00000 -0.00001 0.00000 -0.00001 2.53518 R2 2.84142 0.00000 0.00000 0.00000 0.00000 2.84141 R3 2.06091 0.00000 0.00000 0.00000 0.00000 2.06092 R4 2.84837 0.00000 0.00002 -0.00001 0.00001 2.84838 R5 2.06388 0.00000 0.00000 0.00001 0.00001 2.06388 R6 2.07759 0.00000 0.00001 0.00000 0.00000 2.07759 R7 2.92147 0.00000 0.00002 0.00001 0.00003 2.92150 R8 3.63943 0.00001 0.00000 0.00002 0.00002 3.63945 R9 2.07334 0.00000 0.00000 -0.00001 -0.00001 2.07333 R10 2.06941 0.00000 0.00000 0.00000 0.00001 2.06942 R11 2.07383 0.00000 0.00001 -0.00001 -0.00001 2.07383 R12 3.57985 -0.00001 -0.00002 -0.00002 -0.00004 3.57981 R13 3.57704 0.00000 -0.00001 0.00000 -0.00001 3.57703 R14 3.58488 0.00000 0.00000 0.00000 0.00000 3.58488 R15 2.07190 0.00000 0.00000 0.00000 0.00001 2.07191 R16 2.07165 0.00000 0.00000 0.00001 0.00001 2.07166 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07197 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07144 0.00000 0.00000 0.00000 0.00000 2.07143 R20 2.07026 -0.00001 0.00000 0.00000 -0.00001 2.07025 R21 2.66155 0.00000 0.00000 0.00000 0.00000 2.66154 R22 2.65806 0.00000 0.00000 0.00000 0.00000 2.65806 R23 2.63644 0.00000 0.00000 0.00000 -0.00001 2.63643 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63918 0.00000 0.00000 0.00000 0.00001 2.63918 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63654 0.00000 0.00000 0.00000 0.00000 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 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 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 R33 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07650 R34 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 A1 2.22703 0.00000 0.00001 -0.00005 -0.00003 2.22700 A2 2.04810 0.00000 -0.00001 0.00004 0.00003 2.04813 A3 2.00776 0.00000 -0.00001 0.00001 0.00000 2.00776 A4 2.24930 0.00003 0.00004 0.00002 0.00005 2.24935 A5 2.03922 0.00003 -0.00002 0.00005 0.00002 2.03924 A6 1.99348 -0.00003 -0.00001 -0.00007 -0.00008 1.99340 A7 1.91342 0.00000 0.00000 0.00003 0.00003 1.91345 A8 1.93308 0.00020 -0.00003 -0.00003 -0.00006 1.93301 A9 1.93431 -0.00019 0.00005 0.00001 0.00007 1.93438 A10 1.86916 0.00059 -0.00003 0.00003 0.00000 1.86916 A11 1.86362 -0.00058 0.00004 0.00001 0.00006 1.86368 A12 1.94759 -0.00001 -0.00004 -0.00004 -0.00009 1.94750 A13 1.93720 0.00000 -0.00001 0.00001 0.00000 1.93720 A14 1.94616 0.00000 0.00000 0.00000 0.00000 1.94615 A15 1.94397 0.00000 0.00001 0.00000 0.00001 1.94398 A16 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A17 1.87043 0.00000 0.00001 -0.00001 0.00001 1.87043 A18 1.87820 0.00000 -0.00001 0.00000 -0.00001 1.87819 A19 1.91504 -0.00001 -0.00002 -0.00003 -0.00005 1.91499 A20 1.92271 0.00001 0.00005 0.00004 0.00010 1.92280 A21 1.89784 0.00000 -0.00002 -0.00001 -0.00002 1.89782 A22 1.90609 0.00000 -0.00001 -0.00001 -0.00001 1.90607 A23 1.91823 0.00000 0.00002 0.00000 0.00001 1.91825 A24 1.90389 0.00000 -0.00002 0.00000 -0.00002 1.90387 A25 1.94125 0.00000 0.00002 0.00003 0.00004 1.94129 A26 1.92363 0.00000 0.00000 0.00003 0.00003 1.92365 A27 1.96501 0.00000 0.00001 0.00002 0.00003 1.96504 A28 1.87605 -0.00001 -0.00001 -0.00007 -0.00007 1.87598 A29 1.87826 0.00000 -0.00001 -0.00001 -0.00001 1.87825 A30 1.87608 0.00000 -0.00002 0.00000 -0.00002 1.87606 A31 1.92966 0.00000 -0.00002 -0.00004 -0.00006 1.92960 A32 1.95849 0.00000 0.00001 -0.00003 -0.00003 1.95846 A33 1.93267 0.00000 0.00002 0.00003 0.00005 1.93271 A34 1.87568 0.00000 0.00000 0.00001 0.00001 1.87569 A35 1.88555 0.00000 0.00000 -0.00002 -0.00002 1.88553 A36 1.87903 0.00000 -0.00001 0.00005 0.00005 1.87907 A37 2.10529 0.00000 0.00000 -0.00004 -0.00004 2.10525 A38 2.13155 0.00000 -0.00001 0.00003 0.00002 2.13157 A39 2.04628 0.00000 0.00001 0.00001 0.00002 2.04630 A40 2.12246 0.00000 0.00000 -0.00001 -0.00001 2.12245 A41 2.09160 0.00000 0.00000 -0.00001 -0.00001 2.09159 A42 2.06912 0.00000 0.00001 0.00002 0.00003 2.06914 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09390 0.00000 0.00001 0.00002 0.00004 2.09393 A45 2.09557 0.00000 -0.00001 -0.00002 -0.00003 2.09553 A46 2.08769 0.00000 0.00000 0.00001 0.00001 2.08771 A47 2.09738 0.00000 -0.00001 -0.00001 -0.00002 2.09736 A48 2.09811 0.00000 0.00000 0.00000 0.00001 2.09812 A49 2.09478 0.00000 0.00000 -0.00001 -0.00001 2.09477 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09275 0.00000 0.00000 0.00001 0.00001 2.09276 A52 2.12143 0.00000 0.00000 0.00000 -0.00001 2.12142 A53 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A54 2.07208 0.00000 0.00000 0.00000 0.00001 2.07209 A55 1.93391 0.00000 -0.00003 0.00001 -0.00002 1.93389 A56 1.94136 0.00000 0.00002 0.00001 0.00003 1.94138 A57 1.96629 -0.00001 -0.00001 -0.00003 -0.00004 1.96625 A58 1.85879 0.00000 0.00001 -0.00001 0.00000 1.85879 A59 1.88258 0.00000 -0.00001 0.00000 -0.00001 1.88257 A60 1.87628 0.00000 0.00002 0.00002 0.00004 1.87632 D1 0.06206 -0.00043 0.00012 0.00019 0.00031 0.06237 D2 -3.13545 0.00045 0.00014 0.00007 0.00021 -3.13524 D3 -3.10692 -0.00043 0.00000 0.00011 0.00011 -3.10681 D4 -0.02125 0.00044 0.00002 -0.00001 0.00002 -0.02124 D5 2.18416 0.00000 0.00002 -0.00051 -0.00049 2.18368 D6 -2.03487 0.00000 0.00003 -0.00051 -0.00048 -2.03535 D7 0.07325 0.00000 0.00006 -0.00049 -0.00043 0.07282 D8 -0.93058 0.00000 0.00014 -0.00043 -0.00029 -0.93087 D9 1.13357 0.00000 0.00015 -0.00043 -0.00028 1.13329 D10 -3.04149 0.00000 0.00018 -0.00042 -0.00024 -3.04173 D11 -0.43633 0.00171 0.00000 0.00000 0.00000 -0.43633 D12 -2.49523 0.00087 0.00005 -0.00003 0.00002 -2.49521 D13 1.61651 0.00088 0.00009 0.00004 0.00013 1.61664 D14 2.75997 0.00086 -0.00002 0.00011 0.00009 2.76006 D15 0.70107 0.00002 0.00003 0.00008 0.00011 0.70118 D16 -1.47037 0.00003 0.00007 0.00015 0.00022 -1.47015 D17 1.04613 0.00019 -0.00011 0.00009 -0.00002 1.04611 D18 -3.13497 0.00019 -0.00012 0.00009 -0.00003 -3.13500 D19 -1.03647 0.00019 -0.00013 0.00009 -0.00004 -1.03651 D20 -1.03957 -0.00028 -0.00008 0.00005 -0.00002 -1.03959 D21 1.06252 -0.00027 -0.00009 0.00006 -0.00003 1.06249 D22 -3.12217 -0.00028 -0.00010 0.00006 -0.00004 -3.12221 D23 -3.07319 0.00008 -0.00009 0.00004 -0.00005 -3.07324 D24 -0.97111 0.00008 -0.00010 0.00005 -0.00005 -0.97116 D25 1.12738 0.00008 -0.00011 0.00005 -0.00006 1.12732 D26 1.03983 0.00019 -0.00004 0.00009 0.00005 1.03988 D27 -1.05921 0.00019 -0.00005 0.00009 0.00003 -1.05918 D28 3.13836 0.00019 -0.00005 0.00007 0.00002 3.13838 D29 3.12286 -0.00027 0.00002 0.00014 0.00016 3.12302 D30 1.02382 -0.00027 0.00001 0.00013 0.00014 1.02396 D31 -1.06179 -0.00027 0.00001 0.00012 0.00013 -1.06167 D32 -1.12333 0.00008 -0.00001 0.00015 0.00014 -1.12319 D33 3.06081 0.00008 -0.00002 0.00015 0.00013 3.06094 D34 0.97520 0.00008 -0.00002 0.00013 0.00012 0.97531 D35 3.12382 0.00000 0.00011 -0.00005 0.00006 3.12389 D36 -1.08038 0.00000 0.00012 -0.00010 0.00002 -1.08036 D37 1.01412 0.00000 0.00010 -0.00007 0.00003 1.01415 D38 -1.05025 0.00000 0.00016 -0.00002 0.00014 -1.05010 D39 1.02874 0.00000 0.00016 -0.00007 0.00010 1.02883 D40 3.12324 0.00000 0.00015 -0.00004 0.00011 3.12334 D41 1.03774 0.00000 0.00014 -0.00003 0.00011 1.03785 D42 3.11672 0.00000 0.00014 -0.00008 0.00007 3.11679 D43 -1.07197 0.00000 0.00013 -0.00005 0.00008 -1.07189 D44 3.10795 0.00000 -0.00012 0.00033 0.00021 3.10815 D45 -1.08144 0.00000 -0.00013 0.00029 0.00017 -1.08127 D46 1.01870 0.00000 -0.00012 0.00036 0.00024 1.01894 D47 1.00351 0.00000 -0.00012 0.00034 0.00022 1.00373 D48 3.09732 0.00000 -0.00013 0.00030 0.00018 3.09749 D49 -1.08573 0.00000 -0.00012 0.00037 0.00025 -1.08548 D50 -1.09331 0.00000 -0.00012 0.00035 0.00022 -1.09308 D51 1.00050 0.00000 -0.00013 0.00031 0.00018 1.00068 D52 3.10064 0.00000 -0.00012 0.00038 0.00026 3.10089 D53 1.20810 0.00000 0.00021 -0.00105 -0.00084 1.20726 D54 -1.92143 0.00001 0.00019 -0.00107 -0.00088 -1.92231 D55 -2.97853 0.00000 0.00017 -0.00108 -0.00091 -2.97944 D56 0.17512 0.00000 0.00016 -0.00110 -0.00094 0.17418 D57 -0.88921 -0.00001 0.00016 -0.00109 -0.00093 -0.89014 D58 2.26444 0.00000 0.00015 -0.00111 -0.00097 2.26348 D59 -3.12937 0.00000 0.00000 -0.00005 -0.00005 -3.12942 D60 0.01485 0.00000 0.00004 -0.00017 -0.00013 0.01472 D61 0.00074 0.00000 0.00002 -0.00003 -0.00002 0.00072 D62 -3.13822 0.00000 0.00005 -0.00015 -0.00010 -3.13832 D63 3.13032 0.00000 -0.00002 0.00009 0.00006 3.13038 D64 -0.01392 0.00000 0.00000 0.00006 0.00006 -0.01386 D65 0.00040 0.00000 -0.00004 0.00007 0.00003 0.00043 D66 3.13934 0.00000 -0.00001 0.00004 0.00003 3.13937 D67 -0.00118 0.00000 0.00001 -0.00003 -0.00001 -0.00120 D68 -3.14073 0.00000 0.00001 -0.00001 0.00000 -3.14073 D69 3.13781 0.00000 -0.00002 0.00008 0.00006 3.13787 D70 -0.00174 0.00000 -0.00002 0.00010 0.00007 -0.00166 D71 0.00048 0.00000 -0.00002 0.00006 0.00004 0.00052 D72 -3.14007 0.00000 -0.00002 0.00002 0.00001 -3.14006 D73 3.14002 0.00000 -0.00002 0.00004 0.00003 3.14005 D74 -0.00052 0.00000 -0.00001 0.00001 -0.00001 -0.00053 D75 0.00063 0.00000 0.00000 -0.00003 -0.00003 0.00061 D76 -3.13987 0.00000 -0.00001 -0.00004 -0.00005 -3.13992 D77 3.14118 0.00000 0.00000 0.00001 0.00000 3.14119 D78 0.00068 0.00000 -0.00001 -0.00001 -0.00002 0.00066 D79 -0.00109 0.00000 0.00003 -0.00003 -0.00001 -0.00109 D80 -3.14006 0.00000 0.00001 -0.00001 0.00000 -3.14006 D81 3.13942 0.00000 0.00004 -0.00002 0.00002 3.13944 D82 0.00045 0.00000 0.00002 0.00001 0.00002 0.00047 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-2.209336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085759 0.450077 -0.067577 2 6 0 0.708011 -0.243629 0.897487 3 6 0 1.808331 0.204300 1.825170 4 1 0 2.370270 1.027577 1.361330 5 6 0 2.811659 -0.944020 2.079685 6 1 0 3.272160 -1.278734 1.141783 7 1 0 3.613358 -0.633685 2.758060 8 1 0 2.317102 -1.815672 2.526867 9 14 0 1.080039 0.886839 3.472253 10 6 0 0.062460 -0.462072 4.328734 11 1 0 -0.349733 -0.104763 5.279805 12 1 0 -0.781222 -0.759897 3.695239 13 1 0 0.650314 -1.363007 4.539541 14 6 0 -0.031097 2.379537 3.125492 15 1 0 -0.476266 2.752460 4.055514 16 1 0 0.520436 3.209457 2.668762 17 1 0 -0.845397 2.107213 2.445096 18 6 0 2.511470 1.426462 4.594112 19 6 0 3.294899 2.550274 4.267066 20 6 0 4.361243 2.956815 5.069593 21 6 0 4.672295 2.244270 6.229768 22 6 0 3.911910 1.127438 6.577715 23 6 0 2.846981 0.727027 5.767442 24 1 0 2.267460 -0.145708 6.059446 25 1 0 4.146594 0.568172 7.480167 26 1 0 5.501564 2.558889 6.858322 27 1 0 4.948100 3.829138 4.792273 28 1 0 3.070428 3.124589 3.369628 29 6 0 0.381308 1.851190 -0.526249 30 1 0 0.566211 1.876495 -1.608707 31 1 0 -0.470966 2.519172 -0.339504 32 1 0 1.253390 2.282969 -0.026701 33 1 0 -0.715418 -0.053647 -0.609578 34 1 0 0.350933 -1.258881 1.083424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341557 0.000000 3 C 2.571022 1.507296 0.000000 4 H 2.755771 2.143413 1.099413 0.000000 5 C 3.739622 2.512662 1.545989 2.144307 0.000000 6 H 3.821582 2.775965 2.192990 2.486097 1.097158 7 H 4.647873 3.472019 2.197868 2.501182 1.095090 8 H 4.104101 2.777655 2.198070 3.073332 1.097422 9 Si 3.702668 2.836509 1.925915 2.478003 2.879200 10 C 4.490001 3.498272 3.124091 4.043578 3.584492 11 H 5.393699 4.510301 4.085004 4.902556 4.575972 12 H 4.046539 3.211194 3.336557 4.309768 3.943692 13 H 4.983124 3.810629 3.341446 4.332917 3.301189 14 C 3.732581 3.520127 3.131452 3.272098 4.496777 15 H 4.755704 4.511342 4.084965 4.282128 5.327130 16 H 3.910329 3.885409 3.376580 3.145133 4.779967 17 H 3.150663 3.214752 3.323802 3.560994 4.776777 18 C 5.344974 4.439224 3.107270 3.260357 3.468666 19 C 5.787792 5.084481 3.698153 3.408349 4.150692 20 C 7.138208 6.402766 4.961852 4.630026 5.153375 21 C 7.994498 7.094957 5.635979 5.520992 5.554309 22 C 7.697932 6.664067 5.278628 5.440340 5.072846 23 C 6.461307 5.406831 4.110175 4.442004 4.048851 24 H 6.531094 5.393264 4.273453 4.843497 4.095357 25 H 8.571626 7.470914 6.130161 6.388000 5.764893 26 H 9.041355 8.146398 6.672081 6.508981 6.507021 27 H 7.660193 7.052315 5.639264 5.124970 5.891141 28 H 5.279739 4.799728 3.536429 2.986794 4.276037 29 C 1.503611 2.553826 3.205903 2.863086 4.528873 30 H 2.154202 3.285733 4.016294 3.577208 5.157672 31 H 2.159871 3.248570 3.903799 3.631847 5.349935 32 H 2.173598 2.745043 2.838706 2.179463 4.156744 33 H 1.090590 2.081703 3.516226 3.817721 4.523844 34 H 2.077417 1.092160 2.194332 3.063143 2.673358 6 7 8 9 10 6 H 0.000000 7 H 1.773375 0.000000 8 H 1.766040 1.769414 0.000000 9 Si 3.863443 3.039699 3.118917 0.000000 10 C 4.596277 3.886559 3.187846 1.894356 0.000000 11 H 5.623126 4.727054 4.197366 2.508937 1.096408 12 H 4.818634 4.495171 3.475538 2.495146 1.096273 13 H 4.292544 3.533442 2.652158 2.526969 1.096219 14 C 5.313150 4.743054 4.844808 1.892885 3.087278 15 H 6.228247 5.465747 5.568437 2.498564 3.270794 16 H 5.481561 4.933951 5.338545 2.520577 4.055289 17 H 5.487945 5.243182 5.039554 2.500333 3.312630 18 C 4.451440 2.971439 3.850028 1.897039 3.103971 19 C 4.942592 3.537811 4.800611 2.881727 4.418901 20 C 5.878237 4.335228 5.781055 4.195545 5.542309 21 C 6.345040 4.632141 5.978423 4.727665 5.673517 22 C 5.978989 4.216687 5.254967 4.209665 4.733151 23 C 5.059701 3.390464 4.153000 2.900951 3.352222 24 H 5.145540 3.598432 3.907731 3.028150 2.820900 25 H 6.659641 4.901744 5.793526 5.056549 5.260521 26 H 7.237155 5.529013 6.931023 5.814731 6.716313 27 H 6.498093 5.082946 6.627073 5.036018 6.519112 28 H 4.938952 3.846220 5.067931 2.996616 4.778273 29 C 4.575563 5.235211 5.149241 4.172076 5.387365 30 H 4.984258 5.886830 5.813836 5.201884 6.401239 31 H 5.534374 6.018065 5.897481 4.427146 5.564603 32 H 4.257525 4.672388 4.944800 3.771195 5.284257 33 H 4.524255 5.515046 4.705124 4.557359 5.015858 34 H 2.921877 3.720039 2.501872 3.292751 3.354125 11 12 13 14 15 11 H 0.000000 12 H 1.768116 0.000000 13 H 1.769538 1.768016 0.000000 14 C 3.303685 3.277704 4.058385 0.000000 15 H 3.111048 3.543931 4.294244 1.096444 0.000000 16 H 4.307991 4.301597 4.942075 1.096156 1.767864 17 H 3.629613 3.128465 4.320448 1.095529 1.773710 18 C 3.316822 4.053389 3.353807 3.087044 3.312842 19 C 4.621493 5.281948 4.730945 3.520595 3.782502 20 C 5.622343 6.492129 5.719512 4.837916 4.946879 21 C 5.625047 6.722329 5.660888 5.637085 5.611891 22 C 4.622174 5.822043 4.581974 5.388218 5.315852 23 C 3.338958 4.434954 3.271289 4.241936 4.251711 24 H 2.731156 3.906554 2.531224 4.502034 4.465776 25 H 5.050880 6.353961 4.959911 6.300582 6.153876 26 H 6.620002 7.777713 6.655272 6.676565 6.605123 27 H 6.616668 7.422119 6.744866 5.447192 5.579049 28 H 5.076907 5.480006 5.231077 3.199087 3.631523 29 C 6.170124 5.098059 6.005468 3.712741 4.747660 30 H 7.226059 6.074371 6.949993 4.798174 5.825588 31 H 6.202932 5.208427 6.335114 3.495595 4.401209 32 H 6.035749 5.220299 5.874301 3.405225 4.458320 33 H 5.900946 4.362862 5.485715 4.509926 5.449268 34 H 4.408235 2.890041 3.470621 4.189758 5.060478 16 17 18 19 20 16 H 0.000000 17 H 1.769313 0.000000 18 C 3.293973 4.043543 0.000000 19 C 3.269058 4.545099 1.408429 0.000000 20 C 4.536476 5.892275 2.447391 1.395140 0.000000 21 C 5.554303 6.692343 2.830786 2.417242 1.396596 22 C 5.578244 6.377340 2.446493 2.782851 2.413080 23 C 4.601856 5.155244 1.406585 2.403328 2.784230 24 H 5.079957 5.275325 2.162976 3.396553 3.871613 25 H 6.578375 7.255381 3.426311 3.870159 3.400376 26 H 6.541199 7.743673 3.917869 3.403535 2.158293 27 H 4.949496 6.483738 3.427723 2.155089 1.087315 28 H 2.645916 4.150120 2.166894 1.088863 2.141082 29 C 3.474528 3.224786 5.562021 5.652752 6.955267 30 H 4.480583 4.298743 6.516251 6.513404 7.756871 31 H 3.241765 2.839703 5.867666 5.950059 7.266368 32 H 2.942979 3.247396 4.865006 4.761895 6.007082 33 H 4.787765 3.743961 6.299359 6.829693 8.190748 34 H 4.744267 3.823080 4.919748 5.771670 7.052958 21 22 23 24 25 21 C 0.000000 22 C 1.395194 0.000000 23 C 2.418170 1.396763 0.000000 24 H 3.394737 2.143296 1.087555 0.000000 25 H 2.156192 1.087325 2.155843 2.461548 0.000000 26 H 1.087083 2.157496 3.404783 4.290976 2.487084 27 H 2.157375 3.400100 3.871531 4.958927 4.301289 28 H 3.394311 3.871502 3.398197 4.309840 4.958824 29 C 8.013167 7.965882 6.852286 7.135583 8.940146 30 H 8.856460 8.875376 7.805816 8.110742 9.855886 31 H 8.347697 8.306290 7.177419 7.452995 9.288462 32 H 7.129784 7.212579 6.207461 6.630837 8.225827 33 H 9.004695 8.629270 7.346190 7.306293 9.458848 34 H 7.578331 6.968666 5.666931 5.447295 7.659209 26 27 28 29 30 26 H 0.000000 27 H 2.487652 0.000000 28 H 4.289688 2.458853 0.000000 29 C 9.013864 7.283855 4.902119 0.000000 30 H 9.824151 7.999144 5.710750 1.098429 0.000000 31 H 9.353148 7.577428 5.163880 1.098838 1.760581 32 H 8.094853 6.266101 3.942715 1.093850 1.772055 33 H 10.062094 8.736787 6.345699 2.199581 2.523149 34 H 8.628662 7.795989 5.642446 3.502072 4.138176 31 32 33 34 31 H 0.000000 32 H 1.768344 0.000000 33 H 2.598480 3.110583 0.000000 34 H 4.119943 3.819883 2.335797 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0717272 0.3390357 0.3240519 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.7150491784 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000031 0.000064 0.000002 Rot= 1.000000 -0.000002 0.000000 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) = -796.941441709 A.U. after 6 cycles NFock= 6 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 0.001503688 -0.000679526 -0.001455615 2 6 -0.002676653 0.001419674 0.002493748 3 6 0.002558661 -0.002206480 -0.001970154 4 1 -0.001379255 0.001467532 0.000930261 5 6 0.000002187 0.000002390 -0.000000452 6 1 0.000002578 0.000001211 0.000000644 7 1 0.000001228 0.000001654 0.000000000 8 1 0.000002510 0.000000574 -0.000001123 9 14 -0.000000985 0.000000352 -0.000002371 10 6 0.000001750 -0.000001364 -0.000001506 11 1 -0.000000475 -0.000002464 -0.000000877 12 1 0.000001022 -0.000002349 -0.000001486 13 1 0.000001800 -0.000002263 -0.000002013 14 6 -0.000002684 -0.000002326 0.000000126 15 1 -0.000001631 -0.000002444 0.000000461 16 1 -0.000001734 -0.000001357 -0.000000731 17 1 0.000000355 -0.000001850 0.000002118 18 6 -0.000002338 -0.000000341 0.000004004 19 6 -0.000002162 0.000001268 0.000001712 20 6 -0.000003151 0.000001826 0.000001355 21 6 -0.000002084 0.000000882 0.000000819 22 6 -0.000001602 0.000000263 0.000000754 23 6 0.000000934 -0.000001304 0.000000022 24 1 -0.000000568 0.000000399 -0.000000439 25 1 -0.000001729 0.000000968 0.000000978 26 1 -0.000003044 0.000002119 0.000002207 27 1 -0.000002949 0.000001963 0.000002556 28 1 -0.000001356 0.000000533 0.000000544 29 6 0.000000756 0.000000372 -0.000000847 30 1 0.000000665 0.000001249 -0.000001573 31 1 0.000000988 -0.000000561 -0.000001922 32 1 -0.000001048 0.000000476 0.000000043 33 1 0.000002810 -0.000000172 -0.000001151 34 1 0.000003518 -0.000000904 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676653 RMS 0.000629806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712150 RMS 0.000205547 Search for a local minimum. Step number 5 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 5 DE= -2.80D-08 DEPred=-2.21D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.62D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00042 0.00116 0.00143 0.00214 0.00258 Eigenvalues --- 0.00356 0.01223 0.01375 0.01879 0.02042 Eigenvalues --- 0.02049 0.02147 0.02198 0.02317 0.02422 Eigenvalues --- 0.02440 0.02524 0.02614 0.02900 0.03124 Eigenvalues --- 0.03308 0.03636 0.03957 0.04263 0.04420 Eigenvalues --- 0.04755 0.05087 0.05223 0.05409 0.05478 Eigenvalues --- 0.06842 0.06868 0.08181 0.08477 0.11339 Eigenvalues --- 0.11760 0.12455 0.12841 0.13174 0.13303 Eigenvalues --- 0.13327 0.13805 0.14156 0.14282 0.14561 Eigenvalues --- 0.14979 0.15155 0.15592 0.15869 0.15903 Eigenvalues --- 0.15981 0.16074 0.16481 0.16789 0.16916 Eigenvalues --- 0.17095 0.18567 0.19576 0.19768 0.20028 Eigenvalues --- 0.20574 0.21328 0.21781 0.21972 0.23325 Eigenvalues --- 0.27831 0.31665 0.32659 0.33464 0.33820 Eigenvalues --- 0.33831 0.33940 0.33991 0.34091 0.34174 Eigenvalues --- 0.34270 0.34350 0.34439 0.34487 0.34587 Eigenvalues --- 0.34721 0.34849 0.35104 0.35126 0.35140 Eigenvalues --- 0.35157 0.35216 0.35321 0.35554 0.41556 Eigenvalues --- 0.41758 0.45576 0.45837 0.46753 0.60508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.35885252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51028 -0.54115 0.03362 -0.00276 Iteration 1 RMS(Cart)= 0.00068699 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53518 0.00000 0.00000 0.00000 0.00000 2.53517 R2 2.84141 0.00000 0.00000 0.00000 0.00000 2.84141 R3 2.06092 0.00000 0.00000 0.00000 0.00000 2.06092 R4 2.84838 0.00000 0.00000 -0.00001 0.00000 2.84837 R5 2.06388 0.00000 0.00000 0.00000 0.00000 2.06389 R6 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 R7 2.92150 0.00000 0.00001 0.00000 0.00001 2.92151 R8 3.63945 0.00000 0.00001 -0.00001 0.00000 3.63946 R9 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R10 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R11 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R12 3.57981 0.00000 -0.00002 0.00000 -0.00002 3.57980 R13 3.57703 0.00000 0.00000 0.00000 -0.00001 3.57703 R14 3.58488 0.00000 0.00000 0.00000 0.00000 3.58489 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R20 2.07025 0.00000 0.00000 0.00000 -0.00001 2.07024 R21 2.66154 0.00000 0.00000 0.00000 0.00000 2.66155 R22 2.65806 0.00000 0.00000 0.00000 -0.00001 2.65805 R23 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07573 0.00000 0.00001 0.00000 0.00001 2.07573 R33 2.07650 0.00000 -0.00001 0.00000 -0.00001 2.07650 R34 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 A1 2.22700 0.00001 -0.00001 0.00003 0.00002 2.22701 A2 2.04813 0.00000 0.00001 -0.00002 -0.00001 2.04812 A3 2.00776 0.00000 0.00000 -0.00001 -0.00001 2.00775 A4 2.24935 0.00002 0.00003 0.00002 0.00005 2.24940 A5 2.03924 0.00003 0.00001 -0.00002 -0.00001 2.03923 A6 1.99340 -0.00002 -0.00004 0.00000 -0.00004 1.99336 A7 1.91345 0.00000 0.00001 0.00001 0.00002 1.91347 A8 1.93301 0.00020 -0.00003 0.00001 -0.00002 1.93299 A9 1.93438 -0.00020 0.00003 0.00000 0.00003 1.93441 A10 1.86916 0.00059 0.00000 -0.00001 -0.00001 1.86914 A11 1.86368 -0.00058 0.00002 0.00001 0.00003 1.86371 A12 1.94750 0.00000 -0.00003 -0.00001 -0.00004 1.94746 A13 1.93720 0.00000 0.00000 0.00001 0.00001 1.93721 A14 1.94615 0.00000 0.00000 0.00000 0.00000 1.94615 A15 1.94398 0.00000 0.00000 0.00000 0.00000 1.94398 A16 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A17 1.87043 0.00000 0.00000 -0.00001 0.00000 1.87043 A18 1.87819 0.00000 -0.00001 0.00001 0.00000 1.87820 A19 1.91499 0.00000 -0.00002 0.00001 -0.00001 1.91498 A20 1.92280 0.00000 0.00004 0.00001 0.00005 1.92285 A21 1.89782 0.00000 -0.00001 -0.00003 -0.00005 1.89777 A22 1.90607 0.00000 -0.00001 0.00001 0.00000 1.90608 A23 1.91825 0.00000 0.00001 0.00001 0.00002 1.91826 A24 1.90387 0.00000 -0.00001 0.00000 -0.00001 1.90386 A25 1.94129 0.00000 0.00002 0.00001 0.00003 1.94133 A26 1.92365 0.00000 0.00001 -0.00001 0.00000 1.92365 A27 1.96504 0.00000 0.00001 -0.00001 0.00000 1.96504 A28 1.87598 0.00000 -0.00004 0.00000 -0.00003 1.87595 A29 1.87825 0.00000 -0.00001 0.00001 0.00000 1.87825 A30 1.87606 0.00000 -0.00001 0.00001 0.00000 1.87606 A31 1.92960 0.00000 -0.00003 0.00000 -0.00003 1.92958 A32 1.95846 0.00000 -0.00002 0.00000 -0.00002 1.95844 A33 1.93271 0.00000 0.00003 0.00000 0.00002 1.93274 A34 1.87569 0.00000 0.00001 0.00000 0.00001 1.87570 A35 1.88553 0.00000 -0.00001 0.00001 0.00000 1.88552 A36 1.87907 0.00000 0.00003 0.00000 0.00002 1.87909 A37 2.10525 0.00000 -0.00003 -0.00002 -0.00005 2.10520 A38 2.13157 0.00000 0.00002 0.00002 0.00004 2.13161 A39 2.04630 0.00000 0.00001 0.00000 0.00001 2.04631 A40 2.12245 0.00000 -0.00001 0.00000 0.00000 2.12244 A41 2.09159 0.00000 -0.00001 0.00000 -0.00001 2.09159 A42 2.06914 0.00000 0.00001 0.00000 0.00001 2.06915 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09371 A44 2.09393 0.00000 0.00002 0.00000 0.00002 2.09395 A45 2.09553 0.00000 -0.00002 0.00000 -0.00001 2.09552 A46 2.08771 0.00000 0.00001 0.00000 0.00001 2.08771 A47 2.09736 0.00000 -0.00001 0.00000 -0.00001 2.09735 A48 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09276 0.00000 0.00001 0.00000 0.00000 2.09277 A52 2.12142 0.00000 0.00000 0.00000 -0.00001 2.12141 A53 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A54 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 A55 1.93389 0.00000 -0.00001 0.00000 0.00000 1.93389 A56 1.94138 0.00000 0.00001 0.00000 0.00001 1.94139 A57 1.96625 0.00000 -0.00001 0.00001 -0.00001 1.96624 A58 1.85879 0.00000 0.00000 -0.00001 -0.00001 1.85879 A59 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A60 1.87632 0.00000 0.00002 -0.00001 0.00001 1.87633 D1 0.06237 -0.00043 0.00011 -0.00005 0.00006 0.06243 D2 -3.13524 0.00044 0.00008 -0.00003 0.00005 -3.13519 D3 -3.10681 -0.00044 0.00004 -0.00002 0.00001 -3.10680 D4 -0.02124 0.00044 0.00001 -0.00001 0.00000 -0.02124 D5 2.18368 0.00000 -0.00033 0.00016 -0.00018 2.18350 D6 -2.03535 0.00000 -0.00034 0.00015 -0.00018 -2.03553 D7 0.07282 0.00000 -0.00032 0.00015 -0.00017 0.07265 D8 -0.93087 0.00000 -0.00026 0.00013 -0.00013 -0.93100 D9 1.13329 0.00000 -0.00026 0.00013 -0.00014 1.13315 D10 -3.04173 0.00000 -0.00025 0.00012 -0.00013 -3.04185 D11 -0.43633 0.00171 0.00000 0.00000 0.00000 -0.43633 D12 -2.49521 0.00087 0.00001 0.00001 0.00002 -2.49519 D13 1.61664 0.00087 0.00005 0.00002 0.00007 1.61671 D14 2.76006 0.00086 0.00003 -0.00001 0.00002 2.76008 D15 0.70118 0.00002 0.00004 0.00000 0.00004 0.70122 D16 -1.47015 0.00002 0.00008 0.00001 0.00009 -1.47006 D17 1.04611 0.00019 -0.00001 0.00000 -0.00001 1.04610 D18 -3.13500 0.00019 -0.00001 0.00000 -0.00001 -3.13500 D19 -1.03651 0.00019 -0.00001 0.00000 -0.00001 -1.03652 D20 -1.03959 -0.00028 0.00000 -0.00001 -0.00001 -1.03960 D21 1.06249 -0.00028 -0.00001 0.00000 -0.00001 1.06248 D22 -3.12221 -0.00028 -0.00001 0.00000 -0.00001 -3.12222 D23 -3.07324 0.00008 -0.00001 0.00000 -0.00002 -3.07326 D24 -0.97116 0.00008 -0.00001 0.00000 -0.00002 -0.97118 D25 1.12732 0.00008 -0.00002 0.00000 -0.00002 1.12731 D26 1.03988 0.00019 -0.00001 0.00013 0.00012 1.04000 D27 -1.05918 0.00019 -0.00001 0.00011 0.00009 -1.05908 D28 3.13838 0.00019 -0.00001 0.00012 0.00011 3.13849 D29 3.12302 -0.00027 0.00004 0.00014 0.00018 3.12320 D30 1.02396 -0.00027 0.00003 0.00012 0.00016 1.02412 D31 -1.06167 -0.00027 0.00003 0.00014 0.00017 -1.06150 D32 -1.12319 0.00008 0.00003 0.00013 0.00016 -1.12303 D33 3.06094 0.00008 0.00003 0.00011 0.00013 3.06107 D34 0.97531 0.00008 0.00003 0.00012 0.00015 0.97546 D35 3.12389 0.00000 0.00000 0.00008 0.00008 3.12397 D36 -1.08036 0.00000 -0.00002 0.00009 0.00006 -1.08030 D37 1.01415 0.00000 -0.00002 0.00008 0.00006 1.01421 D38 -1.05010 0.00000 0.00003 0.00011 0.00014 -1.04996 D39 1.02883 0.00000 0.00001 0.00011 0.00012 1.02895 D40 3.12334 0.00000 0.00001 0.00010 0.00012 3.12346 D41 1.03785 0.00000 0.00002 0.00012 0.00014 1.03799 D42 3.11679 0.00000 0.00000 0.00012 0.00012 3.11691 D43 -1.07189 0.00000 0.00000 0.00011 0.00011 -1.07177 D44 3.10815 0.00000 0.00008 0.00025 0.00033 3.10848 D45 -1.08127 0.00000 0.00006 0.00025 0.00030 -1.08096 D46 1.01894 0.00000 0.00009 0.00024 0.00033 1.01928 D47 1.00373 0.00000 0.00008 0.00023 0.00031 1.00404 D48 3.09749 0.00000 0.00006 0.00023 0.00028 3.09778 D49 -1.08548 0.00000 0.00009 0.00022 0.00031 -1.08517 D50 -1.09308 0.00000 0.00008 0.00021 0.00029 -1.09279 D51 1.00068 0.00000 0.00005 0.00021 0.00027 1.00095 D52 3.10089 0.00000 0.00009 0.00021 0.00030 3.10119 D53 1.20726 0.00000 -0.00063 -0.00042 -0.00105 1.20622 D54 -1.92231 0.00000 -0.00065 -0.00044 -0.00108 -1.92339 D55 -2.97944 0.00000 -0.00065 -0.00043 -0.00108 -2.98051 D56 0.17418 0.00000 -0.00067 -0.00044 -0.00111 0.17306 D57 -0.89014 0.00000 -0.00066 -0.00041 -0.00107 -0.89121 D58 2.26348 0.00000 -0.00068 -0.00043 -0.00111 2.26237 D59 -3.12942 0.00000 -0.00003 -0.00002 -0.00005 -3.12948 D60 0.01472 0.00000 -0.00008 -0.00002 -0.00010 0.01463 D61 0.00072 0.00000 -0.00001 -0.00001 -0.00002 0.00070 D62 -3.13832 0.00000 -0.00006 0.00000 -0.00006 -3.13838 D63 3.13038 0.00000 0.00004 0.00002 0.00005 3.13044 D64 -0.01386 0.00000 0.00003 0.00001 0.00005 -0.01382 D65 0.00043 0.00000 0.00002 0.00000 0.00002 0.00045 D66 3.13937 0.00000 0.00001 0.00000 0.00001 3.13938 D67 -0.00120 0.00000 -0.00001 0.00002 0.00001 -0.00119 D68 -3.14073 0.00000 0.00000 0.00000 -0.00001 -3.14074 D69 3.13787 0.00000 0.00004 0.00001 0.00005 3.13792 D70 -0.00166 0.00000 0.00004 -0.00001 0.00004 -0.00163 D71 0.00052 0.00000 0.00002 -0.00002 0.00000 0.00052 D72 -3.14006 0.00000 0.00001 0.00000 0.00000 -3.14006 D73 3.14005 0.00000 0.00002 0.00000 0.00001 3.14006 D74 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00051 D75 0.00061 0.00000 -0.00001 0.00001 0.00000 0.00061 D76 -3.13992 0.00000 -0.00003 0.00002 0.00000 -3.13992 D77 3.14119 0.00000 0.00000 -0.00001 0.00000 3.14119 D78 0.00066 0.00000 -0.00001 0.00001 0.00000 0.00065 D79 -0.00109 0.00000 -0.00001 0.00000 -0.00001 -0.00110 D80 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D81 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D82 0.00047 0.00000 0.00001 -0.00001 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-8.931710D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085801 0.450363 -0.067669 2 6 0 0.708074 -0.243386 0.897348 3 6 0 1.808335 0.204469 1.825134 4 1 0 2.370275 1.027829 1.361437 5 6 0 2.811697 -0.943859 2.079504 6 1 0 3.272234 -1.278425 1.141568 7 1 0 3.613368 -0.633593 2.757946 8 1 0 2.317157 -1.815591 2.526546 9 14 0 1.080003 0.886668 3.472342 10 6 0 0.062713 -0.462538 4.328679 11 1 0 -0.349588 -0.105438 5.279785 12 1 0 -0.780910 -0.760474 3.695154 13 1 0 0.650755 -1.363373 4.539389 14 6 0 -0.031389 2.379252 3.125928 15 1 0 -0.476275 2.752122 4.056108 16 1 0 0.519936 3.209217 2.669031 17 1 0 -0.845896 2.106865 2.445810 18 6 0 2.511454 1.426352 4.594148 19 6 0 3.295448 2.549589 4.266474 20 6 0 4.361785 2.956235 5.068953 21 6 0 4.672265 2.244370 6.229700 22 6 0 3.911319 1.128113 6.578266 23 6 0 2.846399 0.727589 5.768035 24 1 0 2.266432 -0.144688 6.060515 25 1 0 4.145562 0.569385 7.481166 26 1 0 5.501528 2.559079 6.858216 27 1 0 4.949099 3.828098 4.791155 28 1 0 3.071449 3.123334 3.368551 29 6 0 0.381293 1.851510 -0.526274 30 1 0 0.566361 1.876846 -1.608706 31 1 0 -0.471067 2.519415 -0.339660 32 1 0 1.253261 2.283354 -0.026585 33 1 0 -0.715333 -0.053370 -0.609725 34 1 0 0.351044 -1.258675 1.083188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341555 0.000000 3 C 2.571048 1.507294 0.000000 4 H 2.755836 2.143427 1.099414 0.000000 5 C 3.739614 2.512645 1.545994 2.144301 0.000000 6 H 3.821560 2.775944 2.192997 2.486098 1.097157 7 H 4.647880 3.472005 2.197869 2.501167 1.095090 8 H 4.104077 2.777636 2.198072 3.073327 1.097421 9 Si 3.702766 2.836538 1.925917 2.478033 2.879165 10 C 4.490189 3.498364 3.124074 4.043583 3.584323 11 H 5.393861 4.510370 4.085008 4.902591 4.575858 12 H 4.046746 3.211257 3.336508 4.309783 3.943448 13 H 4.983351 3.810790 3.341452 4.332894 3.301014 14 C 3.732748 3.520171 3.131506 3.272272 4.496799 15 H 4.756003 4.511487 4.085000 4.282206 5.327100 16 H 3.910150 3.885192 3.376483 3.145156 4.779931 17 H 3.151132 3.215002 3.324047 3.561452 4.776932 18 C 5.344987 4.439204 3.107220 3.260241 3.468642 19 C 5.787347 5.083918 3.697463 3.407483 4.149823 20 C 7.137809 6.402301 4.961318 4.629312 5.152699 21 C 7.994434 7.094908 5.635911 5.520789 5.554335 22 C 7.698207 6.664430 5.279008 5.440605 5.073568 23 C 6.461671 5.407293 4.110681 4.442403 4.049716 24 H 6.531759 5.394119 4.274368 4.844266 4.096881 25 H 8.572090 7.471518 6.130782 6.388497 5.766025 26 H 9.041275 8.146346 6.672014 6.508767 6.507061 27 H 7.659565 7.051596 5.638472 5.123944 5.890086 28 H 5.278871 4.798666 3.535162 2.985179 4.274479 29 C 1.503612 2.553835 3.205980 2.863207 4.528910 30 H 2.154203 3.285692 4.016292 3.577246 5.157597 31 H 2.159874 3.248635 3.903969 3.632049 5.350061 32 H 2.173593 2.745049 2.838790 2.179603 4.156830 33 H 1.090590 2.081697 3.516236 3.817781 4.523811 34 H 2.077411 1.092162 2.194304 3.063138 2.673307 6 7 8 9 10 6 H 0.000000 7 H 1.773374 0.000000 8 H 1.766035 1.769414 0.000000 9 Si 3.863420 3.039653 3.118859 0.000000 10 C 4.596126 3.886337 3.187626 1.894347 0.000000 11 H 5.623018 4.726906 4.197199 2.508955 1.096410 12 H 4.818407 4.494901 3.475189 2.495139 1.096275 13 H 4.292383 3.533156 2.651968 2.526960 1.096219 14 C 5.313211 4.743090 4.844753 1.892882 3.087270 15 H 6.228256 5.465663 5.568377 2.498540 3.270908 16 H 5.481534 4.934006 5.338445 2.520559 4.055277 17 H 5.488190 5.243336 5.039552 2.500347 3.312491 18 C 4.451394 2.971402 3.850055 1.897040 3.103984 19 C 4.941586 3.536860 4.799917 2.881692 4.418977 20 C 5.877399 4.334484 5.780541 4.195517 5.542385 21 C 6.345019 4.632172 5.978559 4.727655 5.673553 22 C 5.979761 4.217491 5.255776 4.209681 4.733137 23 C 5.060595 3.391415 4.153928 2.900977 3.352172 24 H 5.147139 3.600032 3.909403 3.028192 2.820756 25 H 6.660901 4.902978 5.794776 5.056578 5.260484 26 H 7.237144 5.529061 6.931185 5.814721 6.716356 27 H 6.496764 5.081812 6.626221 5.035989 6.519219 28 H 4.937131 3.844609 5.066647 2.996549 4.778370 29 C 4.575558 5.235279 5.149263 4.172295 5.387660 30 H 4.984125 5.886782 5.813750 5.202051 6.401478 31 H 5.534431 6.018241 5.897593 4.427532 5.565102 32 H 4.257594 4.672504 4.944866 3.771371 5.284473 33 H 4.524210 5.515026 4.705062 4.557431 5.016035 34 H 2.921840 3.719986 2.501806 3.292709 3.354129 11 12 13 14 15 11 H 0.000000 12 H 1.768097 0.000000 13 H 1.769541 1.768017 0.000000 14 C 3.303639 3.277755 4.058378 0.000000 15 H 3.111122 3.544209 4.294305 1.096445 0.000000 16 H 4.308021 4.301578 4.942057 1.096155 1.767868 17 H 3.629327 3.128373 4.320369 1.095526 1.773707 18 C 3.316933 4.053401 3.353769 3.087028 3.312654 19 C 4.621932 5.282009 4.730767 3.521038 3.783011 20 C 5.622751 6.492192 5.719370 4.838206 4.947155 21 C 5.625206 6.722360 5.660875 5.637017 5.611575 22 C 4.622016 5.822037 4.582118 5.387851 5.315042 23 C 3.338661 4.434922 3.271475 4.241507 4.250834 24 H 2.730319 3.906458 2.531685 4.501340 4.464482 25 H 5.050529 6.353938 4.960169 6.300050 6.152783 26 H 6.620170 7.777751 6.655267 6.676487 6.604786 27 H 6.617216 7.422211 6.744666 5.447697 5.579669 28 H 5.077527 5.480083 5.230790 3.200020 3.632751 29 C 6.170426 5.098395 6.005749 3.713138 4.748131 30 H 7.226322 6.074663 6.950195 4.798591 5.826090 31 H 6.203448 5.208973 6.335586 3.496178 4.401927 32 H 6.035977 5.220544 5.874500 3.405563 4.458635 33 H 5.901085 4.363058 5.485953 4.510048 5.449581 34 H 4.408204 2.889964 3.470751 4.189696 5.060553 16 17 18 19 20 16 H 0.000000 17 H 1.769323 0.000000 18 C 3.294059 4.043545 0.000000 19 C 3.269618 4.545498 1.408430 0.000000 20 C 4.536897 5.892559 2.447387 1.395137 0.000000 21 C 5.554380 6.692296 2.830775 2.417238 1.396597 22 C 5.578046 6.377009 2.446486 2.782854 2.413085 23 C 4.601601 5.154864 1.406581 2.403334 2.784237 24 H 5.079478 5.274673 2.162970 3.396555 3.871618 25 H 6.578033 7.254881 3.426306 3.870160 3.400379 26 H 6.541270 7.743617 3.917858 3.403528 2.158288 27 H 4.950143 6.484232 3.427726 2.155096 1.087315 28 H 2.647059 4.150934 2.166894 1.088864 2.141087 29 C 3.474559 3.225598 5.562110 5.652437 6.954948 30 H 4.480669 4.299591 6.516267 6.512929 7.756382 31 H 3.241933 2.840693 5.867936 5.950127 7.266386 32 H 2.943014 3.248130 4.865046 4.761488 6.006679 33 H 4.787546 3.744323 6.299367 6.829281 8.190374 34 H 4.743993 3.823122 4.919713 5.771109 7.052505 21 22 23 24 25 21 C 0.000000 22 C 1.395194 0.000000 23 C 2.418170 1.396764 0.000000 24 H 3.394739 2.143302 1.087555 0.000000 25 H 2.156190 1.087324 2.155845 2.461560 0.000000 26 H 1.087084 2.157498 3.404785 4.290983 2.487085 27 H 2.157370 3.400099 3.871537 4.958933 4.301283 28 H 3.394313 3.871506 3.398200 4.309837 4.958828 29 C 8.013112 7.966108 6.852610 7.136130 8.940506 30 H 8.856305 8.875577 7.806131 8.111338 9.856262 31 H 8.347814 8.306548 7.177754 7.453428 9.288767 32 H 7.129671 7.212761 6.207746 6.631342 8.226142 33 H 9.004641 8.629544 7.346540 7.306939 9.459314 34 H 7.578315 6.969089 5.667436 5.448253 7.659914 26 27 28 29 30 26 H 0.000000 27 H 2.487635 0.000000 28 H 4.289688 2.458875 0.000000 29 C 9.013775 7.283324 4.901443 0.000000 30 H 9.823955 7.998375 5.709842 1.098432 0.000000 31 H 9.353228 7.577342 5.163813 1.098835 1.760576 32 H 8.094707 6.265467 3.941868 1.093849 1.772058 33 H 10.062027 8.736194 6.344907 2.199573 2.523180 34 H 8.628654 7.795280 5.641409 3.502075 4.138134 31 32 33 34 31 H 0.000000 32 H 1.768345 0.000000 33 H 2.598427 3.110578 0.000000 34 H 4.119991 3.819890 2.335781 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0716927 0.3390371 0.3240508 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.7126643816 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000008 0.000027 -0.000010 Rot= 1.000000 -0.000001 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) = -796.941441718 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 0.001504636 -0.000677409 -0.001459194 2 6 -0.002679502 0.001415221 0.002498605 3 6 0.002561645 -0.002205456 -0.001971755 4 1 -0.001381268 0.001468752 0.000929982 5 6 0.000002737 0.000003242 0.000000664 6 1 0.000002888 0.000001753 -0.000000561 7 1 0.000001289 0.000001366 -0.000000158 8 1 0.000002384 0.000000360 -0.000000674 9 14 0.000000988 -0.000000593 -0.000002125 10 6 -0.000002757 -0.000004332 0.000001035 11 1 0.000000971 -0.000002082 -0.000001489 12 1 0.000002146 -0.000002017 -0.000002178 13 1 0.000002251 -0.000000760 -0.000002124 14 6 -0.000001813 -0.000002663 0.000001079 15 1 -0.000001502 -0.000001855 -0.000000443 16 1 -0.000002032 -0.000000532 -0.000000491 17 1 -0.000000413 -0.000002028 -0.000001035 18 6 -0.000002185 -0.000000615 0.000000385 19 6 -0.000001782 0.000000353 0.000001429 20 6 -0.000002006 0.000001468 0.000002369 21 6 -0.000002567 0.000001437 0.000001650 22 6 -0.000001043 0.000001078 0.000000709 23 6 -0.000000084 -0.000000159 0.000000605 24 1 -0.000000032 -0.000000374 -0.000000163 25 1 -0.000001629 0.000000444 0.000000992 26 1 -0.000003000 0.000001406 0.000002447 27 1 -0.000003651 0.000002123 0.000001481 28 1 -0.000001894 0.000001494 0.000001359 29 6 0.000002117 -0.000000757 0.000000355 30 1 0.000000883 0.000000993 -0.000000118 31 1 -0.000000475 0.000000011 -0.000000442 32 1 -0.000000075 0.000001149 0.000000298 33 1 0.000002746 -0.000000890 -0.000001192 34 1 0.000002028 -0.000000129 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679502 RMS 0.000630296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712499 RMS 0.000205584 Search for a local minimum. Step number 6 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 5 6 DE= -9.59D-09 DEPred=-8.93D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.89D-03 DXMaxT set to 4.96D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00037 0.00117 0.00133 0.00217 0.00250 Eigenvalues --- 0.00350 0.01220 0.01362 0.01867 0.02048 Eigenvalues --- 0.02050 0.02148 0.02194 0.02311 0.02422 Eigenvalues --- 0.02442 0.02520 0.02621 0.02916 0.03130 Eigenvalues --- 0.03307 0.03627 0.03962 0.04258 0.04459 Eigenvalues --- 0.04760 0.05141 0.05215 0.05403 0.05492 Eigenvalues --- 0.06842 0.06857 0.08236 0.08447 0.11340 Eigenvalues --- 0.11763 0.12548 0.12843 0.13158 0.13256 Eigenvalues --- 0.13339 0.13771 0.14158 0.14286 0.14559 Eigenvalues --- 0.14977 0.15315 0.15600 0.15901 0.15938 Eigenvalues --- 0.15982 0.16070 0.16472 0.16789 0.16922 Eigenvalues --- 0.17101 0.18557 0.19629 0.19781 0.20115 Eigenvalues --- 0.20676 0.21776 0.21971 0.22277 0.23356 Eigenvalues --- 0.27825 0.31716 0.32630 0.33467 0.33793 Eigenvalues --- 0.33837 0.33952 0.34021 0.34096 0.34181 Eigenvalues --- 0.34268 0.34346 0.34448 0.34526 0.34588 Eigenvalues --- 0.34739 0.34853 0.35114 0.35126 0.35140 Eigenvalues --- 0.35156 0.35214 0.35325 0.35554 0.41556 Eigenvalues --- 0.41764 0.45578 0.45835 0.46757 0.60431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.35088679D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26437 -0.31730 0.02708 0.01912 0.00673 Iteration 1 RMS(Cart)= 0.00023043 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53517 0.00000 0.00000 0.00000 0.00000 2.53517 R2 2.84141 0.00000 0.00000 0.00000 0.00000 2.84141 R3 2.06092 0.00000 0.00000 0.00000 0.00000 2.06092 R4 2.84837 0.00000 0.00000 0.00000 0.00000 2.84837 R5 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R6 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 R7 2.92151 0.00000 0.00000 0.00000 0.00000 2.92150 R8 3.63946 0.00000 0.00000 -0.00001 -0.00001 3.63945 R9 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R10 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R11 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R12 3.57980 0.00000 0.00000 0.00000 0.00000 3.57980 R13 3.57703 0.00000 0.00000 0.00000 0.00000 3.57703 R14 3.58489 0.00000 0.00000 0.00000 0.00000 3.58489 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R20 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R21 2.66155 0.00000 0.00000 0.00000 0.00000 2.66155 R22 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R23 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R34 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 A1 2.22701 0.00000 0.00000 -0.00001 -0.00001 2.22701 A2 2.04812 0.00000 0.00000 0.00000 0.00000 2.04813 A3 2.00775 0.00000 0.00000 0.00000 0.00000 2.00775 A4 2.24940 0.00001 0.00000 -0.00001 0.00000 2.24940 A5 2.03923 0.00004 0.00000 0.00000 0.00000 2.03923 A6 1.99336 -0.00001 -0.00001 0.00001 0.00000 1.99336 A7 1.91347 0.00000 0.00000 -0.00001 -0.00001 1.91347 A8 1.93299 0.00020 0.00000 0.00000 0.00000 1.93299 A9 1.93441 -0.00020 0.00000 0.00001 0.00001 1.93441 A10 1.86914 0.00059 0.00000 0.00000 0.00000 1.86914 A11 1.86371 -0.00059 0.00000 0.00000 0.00000 1.86371 A12 1.94746 0.00000 0.00000 0.00000 0.00000 1.94745 A13 1.93721 0.00000 0.00000 0.00000 0.00000 1.93721 A14 1.94615 0.00000 0.00000 0.00000 0.00000 1.94615 A15 1.94398 0.00000 0.00000 0.00000 0.00000 1.94397 A16 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A17 1.87043 0.00000 0.00000 0.00000 0.00000 1.87043 A18 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A19 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A20 1.92285 0.00000 0.00000 -0.00001 0.00000 1.92285 A21 1.89777 0.00000 -0.00001 -0.00001 -0.00002 1.89775 A22 1.90608 0.00000 0.00000 0.00000 0.00000 1.90608 A23 1.91826 0.00000 0.00000 0.00000 0.00000 1.91827 A24 1.90386 0.00000 0.00000 0.00000 0.00001 1.90386 A25 1.94133 0.00000 0.00000 0.00000 0.00000 1.94133 A26 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A27 1.96504 0.00000 0.00000 -0.00002 -0.00002 1.96502 A28 1.87595 0.00000 0.00000 0.00001 0.00000 1.87595 A29 1.87825 0.00000 0.00000 0.00001 0.00001 1.87825 A30 1.87606 0.00000 0.00000 0.00000 0.00001 1.87607 A31 1.92958 0.00000 0.00000 0.00001 0.00001 1.92958 A32 1.95844 0.00000 0.00000 0.00000 -0.00001 1.95843 A33 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A34 1.87570 0.00000 0.00000 0.00000 0.00000 1.87570 A35 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 A36 1.87909 0.00000 0.00000 -0.00001 0.00000 1.87909 A37 2.10520 0.00000 -0.00001 -0.00001 -0.00002 2.10519 A38 2.13161 0.00000 0.00001 0.00001 0.00002 2.13163 A39 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 A40 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A41 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A42 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A44 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 A45 2.09552 0.00000 0.00000 0.00001 0.00001 2.09553 A46 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A47 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09812 A49 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A51 2.09277 0.00000 0.00000 0.00000 0.00000 2.09276 A52 2.12141 0.00000 0.00000 0.00000 0.00000 2.12141 A53 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A54 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 A55 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A56 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A57 1.96624 0.00000 0.00000 0.00000 0.00000 1.96624 A58 1.85879 0.00000 0.00000 0.00000 0.00000 1.85878 A59 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A60 1.87633 0.00000 0.00000 0.00000 0.00000 1.87633 D1 0.06243 -0.00044 -0.00001 0.00001 0.00000 0.06244 D2 -3.13519 0.00044 -0.00002 0.00001 -0.00001 -3.13520 D3 -3.10680 -0.00044 0.00000 0.00000 0.00000 -3.10679 D4 -0.02124 0.00044 0.00000 -0.00001 -0.00001 -0.02125 D5 2.18350 0.00000 -0.00001 -0.00001 -0.00002 2.18347 D6 -2.03553 0.00000 -0.00001 -0.00001 -0.00003 -2.03556 D7 0.07265 0.00000 -0.00002 -0.00001 -0.00003 0.07262 D8 -0.93100 0.00000 -0.00002 0.00000 -0.00002 -0.93102 D9 1.13315 0.00000 -0.00002 0.00000 -0.00003 1.13313 D10 -3.04185 0.00000 -0.00003 0.00000 -0.00003 -3.04188 D11 -0.43633 0.00171 0.00000 0.00000 0.00000 -0.43633 D12 -2.49519 0.00087 0.00000 0.00001 0.00000 -2.49519 D13 1.61671 0.00087 0.00000 0.00000 0.00000 1.61672 D14 2.76008 0.00086 0.00001 0.00001 0.00001 2.76009 D15 0.70122 0.00002 0.00000 0.00001 0.00002 0.70124 D16 -1.47006 0.00002 0.00001 0.00001 0.00002 -1.47004 D17 1.04610 0.00020 0.00001 -0.00003 -0.00001 1.04609 D18 -3.13500 0.00020 0.00002 -0.00002 -0.00001 -3.13501 D19 -1.03652 0.00020 0.00002 -0.00003 -0.00001 -1.03653 D20 -1.03960 -0.00028 0.00001 -0.00001 -0.00001 -1.03961 D21 1.06248 -0.00028 0.00001 -0.00001 0.00000 1.06247 D22 -3.12222 -0.00028 0.00001 -0.00002 0.00000 -3.12223 D23 -3.07326 0.00008 0.00001 -0.00001 0.00000 -3.07326 D24 -0.97118 0.00008 0.00001 -0.00001 0.00000 -0.97118 D25 1.12731 0.00008 0.00001 -0.00001 0.00000 1.12731 D26 1.04000 0.00020 0.00004 0.00001 0.00005 1.04005 D27 -1.05908 0.00020 0.00004 0.00000 0.00004 -1.05904 D28 3.13849 0.00020 0.00004 0.00001 0.00005 3.13854 D29 3.12320 -0.00028 0.00004 0.00000 0.00005 3.12325 D30 1.02412 -0.00028 0.00004 0.00000 0.00004 1.02416 D31 -1.06150 -0.00028 0.00004 0.00000 0.00005 -1.06145 D32 -1.12303 0.00008 0.00004 0.00000 0.00005 -1.12298 D33 3.06107 0.00008 0.00004 0.00000 0.00003 3.06111 D34 0.97546 0.00008 0.00004 0.00000 0.00004 0.97550 D35 3.12397 0.00000 0.00001 0.00000 0.00000 3.12397 D36 -1.08030 0.00000 0.00000 0.00001 0.00001 -1.08029 D37 1.01421 0.00000 0.00000 0.00000 0.00000 1.01421 D38 -1.04996 0.00000 0.00001 0.00000 0.00001 -1.04996 D39 1.02895 0.00000 0.00001 0.00001 0.00001 1.02897 D40 3.12346 0.00000 0.00001 0.00000 0.00001 3.12347 D41 1.03799 0.00000 0.00001 0.00000 0.00002 1.03801 D42 3.11691 0.00000 0.00001 0.00001 0.00002 3.11693 D43 -1.07177 0.00000 0.00001 0.00001 0.00002 -1.07175 D44 3.10848 0.00000 0.00010 0.00002 0.00012 3.10860 D45 -1.08096 0.00000 0.00010 0.00003 0.00012 -1.08084 D46 1.01928 0.00000 0.00010 0.00001 0.00011 1.01939 D47 1.00404 0.00000 0.00009 0.00002 0.00011 1.00415 D48 3.09778 0.00000 0.00009 0.00002 0.00011 3.09789 D49 -1.08517 0.00000 0.00009 0.00000 0.00010 -1.08507 D50 -1.09279 0.00000 0.00009 0.00001 0.00010 -1.09269 D51 1.00095 0.00000 0.00009 0.00001 0.00010 1.00105 D52 3.10119 0.00000 0.00009 0.00000 0.00009 3.10128 D53 1.20622 0.00000 -0.00023 -0.00012 -0.00035 1.20587 D54 -1.92339 0.00000 -0.00024 -0.00012 -0.00035 -1.92374 D55 -2.98051 0.00000 -0.00023 -0.00011 -0.00034 -2.98086 D56 0.17306 0.00000 -0.00024 -0.00011 -0.00035 0.17271 D57 -0.89121 0.00000 -0.00023 -0.00010 -0.00033 -0.89154 D58 2.26237 0.00000 -0.00023 -0.00010 -0.00034 2.26203 D59 -3.12948 0.00000 -0.00001 0.00000 -0.00001 -3.12948 D60 0.01463 0.00000 -0.00002 0.00001 -0.00001 0.01461 D61 0.00070 0.00000 -0.00001 0.00000 0.00000 0.00070 D62 -3.13838 0.00000 -0.00002 0.00001 -0.00001 -3.13839 D63 3.13044 0.00000 0.00001 0.00000 0.00001 3.13045 D64 -0.01382 0.00000 0.00001 0.00000 0.00001 -0.01380 D65 0.00045 0.00000 0.00001 0.00000 0.00001 0.00046 D66 3.13938 0.00000 0.00000 0.00000 0.00001 3.13939 D67 -0.00119 0.00000 0.00000 -0.00001 0.00000 -0.00119 D68 -3.14074 0.00000 0.00000 -0.00001 -0.00001 -3.14075 D69 3.13792 0.00000 0.00001 -0.00001 0.00000 3.13793 D70 -0.00163 0.00000 0.00001 -0.00001 0.00000 -0.00163 D71 0.00052 0.00000 0.00000 0.00000 0.00001 0.00052 D72 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D73 3.14006 0.00000 0.00000 0.00000 0.00001 3.14007 D74 -0.00051 0.00000 0.00001 0.00000 0.00000 -0.00051 D75 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D76 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13993 D77 3.14119 0.00000 0.00000 0.00001 0.00001 3.14119 D78 0.00065 0.00000 0.00000 0.00000 0.00000 0.00066 D79 -0.00110 0.00000 -0.00001 0.00000 -0.00001 -0.00111 D80 -3.14006 0.00000 0.00000 0.00000 -0.00001 -3.14007 D81 3.13943 0.00000 -0.00001 0.00000 -0.00001 3.13943 D82 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.752191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5073 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,5) 1.546 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9259 -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) 1.0974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8943 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8929 -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) 1.0963 -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) 1.0962 -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) 1.4066 -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) 1.3952 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.5985 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3489 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.0356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.881 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8395 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.634 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.7522 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 110.8333 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 107.0941 -DE/DX = 0.0006 ! ! A11 A(4,3,9) 106.783 -DE/DX = -0.0006 ! ! A12 A(5,3,9) 111.5812 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9939 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5061 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3816 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.983 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1677 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6127 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7204 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.1713 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7344 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.2102 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9084 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.083 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2298 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2172 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5882 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4839 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6156 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4905 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5566 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.2104 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7377 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4697 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0325 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6641 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6193 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1321 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2452 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6069 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8392 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5538 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.961 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9743 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0646 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6171 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1691 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2138 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0216 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0717 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9066 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5481 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7292 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7225 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.8035 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2335 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.6573 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5007 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8634 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5057 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 3.5771 -DE/DX = -0.0004 ! ! D2 D(29,1,2,34) -179.6334 -DE/DX = 0.0004 ! ! D3 D(33,1,2,3) -178.0064 -DE/DX = -0.0004 ! ! D4 D(33,1,2,34) -1.2169 -DE/DX = 0.0004 ! ! D5 D(2,1,29,30) 125.1052 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.6274 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.1624 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.3425 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.925 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.2853 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -24.9999 -DE/DX = 0.0017 ! ! D12 D(1,2,3,5) -142.9639 -DE/DX = 0.0009 ! ! D13 D(1,2,3,9) 92.6309 -DE/DX = 0.0009 ! ! D14 D(34,2,3,4) 158.1409 -DE/DX = 0.0009 ! ! D15 D(34,2,3,5) 40.177 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -84.2282 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.9373 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) -179.6225 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -59.3882 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -59.5647 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 60.8755 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) -178.8902 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) -176.0847 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -55.6445 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.5898 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 59.5875 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -60.6811 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) 179.822 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) 178.9462 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 58.6776 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -60.8192 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -64.3448 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 175.3866 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 55.8898 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 178.9904 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.8965 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.1099 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.1585 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.9547 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.9611 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.4724 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.5856 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.408 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.1029 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.9347 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.4002 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.5271 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.4896 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.1755 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.6123 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.3501 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.685 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.1111 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.2021 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.7709 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.9158 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.0625 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.6242 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3058 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8381 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0401 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.816 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3609 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7916 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0256 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8732 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0681 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9511 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7898 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0932 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0295 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9124 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9124 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0295 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0348 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9044 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9767 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0374 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0633 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9123 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8761 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00876357 RMS(Int)= 0.00511984 Iteration 2 RMS(Cart)= 0.00013435 RMS(Int)= 0.00511969 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00511969 Iteration 1 RMS(Cart)= 0.00525208 RMS(Int)= 0.00310164 Iteration 2 RMS(Cart)= 0.00316213 RMS(Int)= 0.00345213 Iteration 3 RMS(Cart)= 0.00190879 RMS(Int)= 0.00394259 Iteration 4 RMS(Cart)= 0.00115400 RMS(Int)= 0.00430836 Iteration 5 RMS(Cart)= 0.00069831 RMS(Int)= 0.00454884 Iteration 6 RMS(Cart)= 0.00042280 RMS(Int)= 0.00470034 Iteration 7 RMS(Cart)= 0.00025607 RMS(Int)= 0.00479405 Iteration 8 RMS(Cart)= 0.00015512 RMS(Int)= 0.00485149 Iteration 9 RMS(Cart)= 0.00009398 RMS(Int)= 0.00488653 Iteration 10 RMS(Cart)= 0.00005694 RMS(Int)= 0.00490784 Iteration 11 RMS(Cart)= 0.00003450 RMS(Int)= 0.00492079 Iteration 12 RMS(Cart)= 0.00002091 RMS(Int)= 0.00492864 Iteration 13 RMS(Cart)= 0.00001267 RMS(Int)= 0.00493341 Iteration 14 RMS(Cart)= 0.00000768 RMS(Int)= 0.00493630 Iteration 15 RMS(Cart)= 0.00000465 RMS(Int)= 0.00493805 Iteration 16 RMS(Cart)= 0.00000282 RMS(Int)= 0.00493911 Iteration 17 RMS(Cart)= 0.00000171 RMS(Int)= 0.00493975 Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.00494014 Iteration 19 RMS(Cart)= 0.00000063 RMS(Int)= 0.00494038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086708 0.460839 -0.073237 2 6 0 0.682934 -0.227769 0.911752 3 6 0 1.797549 0.205638 1.829234 4 1 0 2.333701 1.055426 1.382844 5 6 0 2.802255 -0.943314 2.075356 6 1 0 3.262329 -1.271376 1.134896 7 1 0 3.604191 -0.636637 2.755113 8 1 0 2.308948 -1.818401 2.517182 9 14 0 1.074881 0.881964 3.481351 10 6 0 0.067081 -0.472725 4.340261 11 1 0 -0.341806 -0.118973 5.294088 12 1 0 -0.778561 -0.772732 3.710416 13 1 0 0.659642 -1.371672 4.546329 14 6 0 -0.043943 2.370915 3.143308 15 1 0 -0.485491 2.740428 4.076415 16 1 0 0.501885 3.203789 2.685102 17 1 0 -0.860867 2.096638 2.466857 18 6 0 2.509891 1.425051 4.596952 19 6 0 3.288168 2.551654 4.267205 20 6 0 4.356977 2.960914 5.065055 21 6 0 4.675775 2.248352 6.223121 22 6 0 3.920626 1.128780 6.573656 23 6 0 2.853178 0.725656 5.768052 24 1 0 2.277843 -0.149195 6.061998 25 1 0 4.161359 0.569482 7.474496 26 1 0 5.506987 2.565084 6.848038 27 1 0 4.939737 3.835347 4.785744 28 1 0 3.057652 3.125996 3.371312 29 6 0 0.415403 1.847763 -0.552199 30 1 0 0.614763 1.850471 -1.632415 31 1 0 -0.426067 2.535242 -0.388388 32 1 0 1.289209 2.271386 -0.048693 33 1 0 -0.717165 -0.036758 -0.616907 34 1 0 0.318813 -1.240617 1.097165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341592 0.000000 3 C 2.571284 1.507309 0.000000 4 H 2.742751 2.143257 1.099484 0.000000 5 C 3.736615 2.521408 1.545995 2.166582 0.000000 6 H 3.813755 2.791449 2.193002 2.517505 1.097159 7 H 4.645073 3.478347 2.197871 2.521972 1.095090 8 H 4.104091 2.784141 2.198075 3.089695 1.097424 9 Si 3.713344 2.826299 1.925917 2.453253 2.879632 10 C 4.511196 3.491984 3.124091 4.027297 3.582237 11 H 5.415532 4.501867 4.085025 4.882150 4.574374 12 H 4.072642 3.203977 3.336524 4.294872 3.940147 13 H 5.002673 3.810408 3.341458 4.324456 3.298482 14 C 3.743210 3.501621 3.131502 3.237737 4.497275 15 H 4.769020 4.493384 4.085003 4.247635 5.327613 16 H 3.912107 3.866929 3.376413 3.109163 4.781418 17 H 3.166356 3.194455 3.324097 3.530506 4.776301 18 C 5.349036 4.432864 3.107195 3.240086 3.471754 19 C 5.784488 5.076564 3.697221 3.386628 4.153928 20 C 7.133556 6.396579 4.961125 4.613373 5.157370 21 C 7.993677 7.091164 5.635878 5.507873 5.558846 22 C 7.702355 6.661834 5.279128 5.428466 5.077306 23 C 6.468705 5.403946 4.110846 4.428166 4.052661 24 H 6.543265 5.392118 4.274678 4.832050 4.098652 25 H 8.578045 7.470252 6.130984 6.378456 5.769440 26 H 9.039431 8.143157 6.671980 6.497473 6.511753 27 H 7.651725 7.045360 5.638181 5.108729 5.894967 28 H 5.272048 4.789203 3.534736 2.960637 4.278320 29 C 1.503663 2.553930 3.205951 2.837615 4.515664 30 H 2.154287 3.285804 4.010919 3.560706 5.132048 31 H 2.159955 3.248765 3.910162 3.597699 5.347191 32 H 2.173636 2.745141 2.837664 2.149144 4.139467 33 H 1.090592 2.081720 3.516553 3.807841 4.522879 34 H 2.078140 1.092165 2.194137 3.068094 2.685652 6 7 8 9 10 6 H 0.000000 7 H 1.773377 0.000000 8 H 1.766037 1.769416 0.000000 9 Si 3.863632 3.038253 3.121621 0.000000 10 C 4.595848 3.879524 3.187543 1.894352 0.000000 11 H 5.622873 4.720727 4.198305 2.508963 1.096411 12 H 4.817752 4.487721 3.471303 2.495143 1.096275 13 H 4.292076 3.524074 2.652775 2.526950 1.096220 14 C 5.313326 4.743938 4.845462 1.892885 3.087281 15 H 6.228423 5.465885 5.569831 2.498549 3.270978 16 H 5.481815 4.937416 5.340044 2.520557 4.055288 17 H 5.488022 5.243151 5.037638 2.500350 3.312455 18 C 4.452270 2.973284 3.858212 1.897041 3.103992 19 C 4.942427 3.542809 4.808205 2.881679 4.419005 20 C 5.878493 4.341070 5.790331 4.195510 5.542419 21 C 6.346365 4.636652 5.989519 4.727660 5.673578 22 C 5.981155 4.218779 5.266722 4.209696 4.733147 23 C 5.061786 3.390821 4.163720 2.900996 3.352169 24 H 5.148285 3.596149 3.918282 3.028225 2.820730 25 H 6.662398 4.902830 5.805891 5.056600 5.260488 26 H 7.238571 5.533867 6.942528 5.814726 6.716383 27 H 6.497769 5.089773 6.635683 5.035973 6.519257 28 H 4.937644 3.851729 5.073180 2.996526 4.778406 29 C 4.547560 5.222923 5.142701 4.199667 5.426062 30 H 4.941006 5.862831 5.792240 5.224970 6.431955 31 H 5.514979 6.015429 5.905663 4.467779 5.625938 32 H 4.224363 4.655864 4.934566 3.799689 5.318520 33 H 4.519896 5.514026 4.706817 4.566310 5.037719 34 H 2.943918 3.729248 2.512155 3.280447 3.342259 11 12 13 14 15 11 H 0.000000 12 H 1.768099 0.000000 13 H 1.769547 1.768024 0.000000 14 C 3.303652 3.277772 4.058381 0.000000 15 H 3.111197 3.544311 4.294358 1.096445 0.000000 16 H 4.308059 4.301573 4.942054 1.096158 1.767871 17 H 3.629269 3.128338 4.320339 1.095527 1.773711 18 C 3.316955 4.053408 3.353751 3.087039 3.312626 19 C 4.622062 5.282030 4.730703 3.521190 3.783192 20 C 5.622875 6.492219 5.719323 4.838317 4.947273 21 C 5.625252 6.722382 5.660878 5.637022 5.611520 22 C 4.621960 5.822049 4.582175 5.387764 5.314837 23 C 3.338557 4.434925 3.271542 4.241399 4.250606 24 H 2.730048 3.906449 2.531852 4.501154 4.464131 25 H 5.050410 6.353947 4.960268 6.299914 6.152493 26 H 6.620219 7.777776 6.655273 6.676493 6.604728 27 H 6.617383 7.422241 6.744596 5.447865 5.579883 28 H 5.077717 5.480109 5.230691 3.200317 3.633138 29 C 6.214538 5.144164 6.034849 3.760513 4.799222 30 H 7.264308 6.112968 6.968579 4.848947 5.881608 31 H 6.272360 5.278933 6.387032 3.556108 4.469911 32 H 6.076129 5.260535 5.897665 3.460646 4.515094 33 H 5.923471 4.389891 5.507866 4.515454 5.458361 34 H 4.394163 2.872669 3.468439 4.166708 5.037018 16 17 18 19 20 16 H 0.000000 17 H 1.769324 0.000000 18 C 3.294112 4.043556 0.000000 19 C 3.269818 4.545634 1.408432 0.000000 20 C 4.537059 5.892665 2.447390 1.395138 0.000000 21 C 5.554440 6.692305 2.830778 2.417241 1.396600 22 C 5.578021 6.376930 2.446490 2.782857 2.413088 23 C 4.601555 5.154766 1.406583 2.403337 2.784241 24 H 5.079366 5.274496 2.162974 3.396560 3.871623 25 H 6.577965 7.254751 3.426311 3.870166 3.400385 26 H 6.541333 7.743627 3.917863 3.403533 2.158294 27 H 4.950363 6.484393 3.427728 2.155094 1.087317 28 H 2.647429 4.151193 2.166898 1.088867 2.141089 29 C 3.510898 3.287172 5.574883 5.654635 6.951881 30 H 4.526053 4.363726 6.525144 6.514927 7.751990 31 H 3.279388 2.921275 5.891179 5.955700 7.266274 32 H 2.993808 3.313813 4.877331 4.764595 6.003088 33 H 4.784400 3.752549 6.303578 6.826208 8.186430 34 H 4.723114 3.795389 4.914786 5.766069 7.050091 21 22 23 24 25 21 C 0.000000 22 C 1.395195 0.000000 23 C 2.418172 1.396765 0.000000 24 H 3.394742 2.143304 1.087556 0.000000 25 H 2.156193 1.087326 2.155848 2.461561 0.000000 26 H 1.087084 2.157497 3.404786 4.290983 2.487085 27 H 2.157378 3.400106 3.871542 4.958939 4.301294 28 H 3.394318 3.871512 3.398206 4.309845 4.958836 29 C 8.013502 7.973791 6.866400 7.155705 8.949526 30 H 8.852095 8.876327 7.812978 8.122098 9.856729 31 H 8.356025 8.327181 7.206234 7.491649 9.313089 32 H 7.127763 7.217022 6.218505 6.646589 8.230680 33 H 9.005083 8.635495 7.355020 7.320551 9.467751 34 H 7.578354 6.969868 5.666253 5.447804 7.662374 26 27 28 29 30 26 H 0.000000 27 H 2.487649 0.000000 28 H 4.289696 2.458870 0.000000 29 C 9.011231 7.274182 4.899929 0.000000 30 H 9.816446 7.989863 5.712439 1.098461 0.000000 31 H 9.357771 7.566622 5.159518 1.098878 1.760636 32 H 8.089549 6.256525 3.943879 1.093853 1.772068 33 H 10.061563 8.728251 6.337045 2.199617 2.523275 34 H 8.629777 7.792558 5.633853 3.502545 4.134370 31 32 33 34 31 H 0.000000 32 H 1.768385 0.000000 33 H 2.598488 3.110616 0.000000 34 H 4.125388 3.819532 2.336786 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0678122 0.3391466 0.3235850 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.4473342282 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.005146 0.000885 0.003444 Rot= 1.000000 -0.000074 -0.000244 -0.000023 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) = -796.941614967 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 0.001212346 -0.000568948 -0.001116358 2 6 0.000576827 -0.000273984 0.000353196 3 6 -0.001077761 0.000127471 0.000650892 4 1 0.000820944 -0.000862411 -0.000211350 5 6 0.000114723 0.001336228 -0.001482116 6 1 0.000100043 -0.000091538 0.000005469 7 1 -0.000053463 0.000070734 -0.000020190 8 1 -0.000227593 0.000282344 -0.000074848 9 14 -0.000351383 -0.000795049 0.000823590 10 6 -0.000083651 0.000149690 0.000261311 11 1 -0.000057413 -0.000089319 0.000034778 12 1 -0.000007470 -0.000007288 0.000004140 13 1 0.000024414 0.000001210 -0.000001271 14 6 0.000073796 -0.000036033 -0.000149021 15 1 0.000052651 -0.000007662 -0.000005336 16 1 -0.000018510 0.000052535 -0.000010291 17 1 0.000045138 -0.000021635 -0.000058685 18 6 -0.000002889 0.000058403 -0.000001558 19 6 0.000022452 -0.000023223 0.000029992 20 6 0.000014214 0.000006937 -0.000000332 21 6 -0.000002408 0.000003253 0.000006505 22 6 -0.000003687 -0.000002688 -0.000008632 23 6 0.000006420 -0.000010738 -0.000000288 24 1 -0.000012755 0.000005268 -0.000009535 25 1 -0.000000142 0.000001467 0.000001957 26 1 -0.000004045 0.000004141 0.000001799 27 1 -0.000001993 0.000002510 0.000003225 28 1 -0.000002420 0.000027242 0.000006366 29 6 -0.000323039 0.000098473 0.000211643 30 1 -0.000018290 -0.000061936 0.000034139 31 1 0.000041011 0.000047447 0.000004889 32 1 -0.000017122 0.000100752 -0.000057272 33 1 -0.000130962 0.000083010 0.000159426 34 1 -0.000707984 0.000393339 0.000613763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482116 RMS 0.000365846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480706 RMS 0.000242573 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 --- 0.00037 0.00117 0.00133 0.00217 0.00250 Eigenvalues --- 0.00350 0.01220 0.01361 0.01867 0.02048 Eigenvalues --- 0.02050 0.02148 0.02194 0.02312 0.02422 Eigenvalues --- 0.02442 0.02520 0.02620 0.02916 0.03127 Eigenvalues --- 0.03306 0.03629 0.03963 0.04241 0.04475 Eigenvalues --- 0.04758 0.05143 0.05213 0.05403 0.05493 Eigenvalues --- 0.06842 0.06858 0.08237 0.08450 0.11341 Eigenvalues --- 0.11774 0.12548 0.12845 0.13160 0.13260 Eigenvalues --- 0.13339 0.13769 0.14157 0.14289 0.14554 Eigenvalues --- 0.14976 0.15309 0.15599 0.15900 0.15943 Eigenvalues --- 0.15982 0.16073 0.16474 0.16785 0.16925 Eigenvalues --- 0.17098 0.18557 0.19629 0.19781 0.20115 Eigenvalues --- 0.20664 0.21775 0.21971 0.22272 0.23357 Eigenvalues --- 0.27827 0.31714 0.32631 0.33467 0.33793 Eigenvalues --- 0.33837 0.33952 0.34021 0.34096 0.34181 Eigenvalues --- 0.34268 0.34346 0.34448 0.34526 0.34588 Eigenvalues --- 0.34740 0.34853 0.35114 0.35126 0.35140 Eigenvalues --- 0.35156 0.35213 0.35325 0.35554 0.41556 Eigenvalues --- 0.41764 0.45578 0.45835 0.46757 0.60431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.29132183D-04 EMin= 3.69275502D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02243869 RMS(Int)= 0.00012647 Iteration 2 RMS(Cart)= 0.00025791 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002627 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53524 0.00006 0.00000 -0.00005 -0.00005 2.53520 R2 2.84151 0.00003 0.00000 -0.00017 -0.00017 2.84134 R3 2.06092 -0.00002 0.00000 0.00008 0.00008 2.06100 R4 2.84840 -0.00053 0.00000 -0.00185 -0.00185 2.84655 R5 2.06389 -0.00002 0.00000 0.00013 0.00013 2.06403 R6 2.07772 -0.00018 0.00000 -0.00033 -0.00033 2.07739 R7 2.92151 -0.00148 0.00000 -0.00143 -0.00143 2.92008 R8 3.63946 0.00066 0.00000 0.00034 0.00034 3.63980 R9 2.07333 0.00006 0.00000 -0.00009 -0.00009 2.07324 R10 2.06942 -0.00003 0.00000 0.00014 0.00014 2.06956 R11 2.07383 -0.00015 0.00000 0.00018 0.00018 2.07401 R12 3.57981 0.00016 0.00000 -0.00030 -0.00030 3.57950 R13 3.57703 -0.00006 0.00000 -0.00019 -0.00019 3.57684 R14 3.58489 0.00005 0.00000 -0.00021 -0.00021 3.58468 R15 2.07192 0.00003 0.00000 0.00002 0.00002 2.07194 R16 2.07166 0.00000 0.00000 -0.00003 -0.00003 2.07163 R17 2.07156 0.00001 0.00000 0.00007 0.00007 2.07163 R18 2.07198 -0.00003 0.00000 -0.00012 -0.00012 2.07187 R19 2.07144 0.00004 0.00000 0.00023 0.00023 2.07167 R20 2.07025 0.00001 0.00000 0.00021 0.00021 2.07045 R21 2.66155 0.00003 0.00000 0.00007 0.00007 2.66162 R22 2.65806 -0.00001 0.00000 -0.00010 -0.00010 2.65795 R23 2.63643 0.00001 0.00000 -0.00009 -0.00009 2.63634 R24 2.05766 0.00001 0.00000 0.00005 0.00005 2.05771 R25 2.63919 -0.00001 0.00000 0.00007 0.00007 2.63927 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63654 0.00000 0.00000 -0.00005 -0.00005 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63950 0.00000 0.00000 0.00004 0.00004 2.63954 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05518 0.00000 0.00000 -0.00002 -0.00002 2.05516 R32 2.07579 -0.00004 0.00000 -0.00007 -0.00007 2.07572 R33 2.07658 0.00000 0.00000 0.00006 0.00006 2.07664 R34 2.06708 0.00000 0.00000 0.00002 0.00002 2.06710 A1 2.22704 0.00034 0.00000 0.00159 0.00157 2.22861 A2 2.04811 -0.00018 0.00000 -0.00039 -0.00041 2.04769 A3 2.00775 -0.00015 0.00000 -0.00093 -0.00095 2.00680 A4 2.24971 0.00018 0.00000 0.00053 0.00046 2.25016 A5 2.04034 -0.00015 0.00000 -0.00081 -0.00088 2.03945 A6 1.99309 -0.00004 0.00000 0.00007 0.00000 1.99309 A7 1.91315 0.00025 0.00000 0.00083 0.00058 1.91373 A8 1.94312 -0.00039 0.00000 -0.00686 -0.00692 1.93620 A9 1.92373 0.00008 0.00000 0.00465 0.00464 1.92837 A10 1.89878 -0.00087 0.00000 -0.02115 -0.02120 1.87757 A11 1.83365 0.00050 0.00000 0.01842 0.01844 1.85209 A12 1.94795 0.00047 0.00000 0.00503 0.00508 1.95303 A13 1.93721 0.00029 0.00000 0.00044 0.00044 1.93765 A14 1.94615 -0.00006 0.00000 -0.00032 -0.00032 1.94583 A15 1.94398 -0.00052 0.00000 -0.00052 -0.00052 1.94345 A16 1.88466 -0.00004 0.00000 0.00065 0.00065 1.88532 A17 1.87043 0.00011 0.00000 0.00005 0.00005 1.87047 A18 1.87820 0.00024 0.00000 -0.00027 -0.00027 1.87793 A19 1.91499 0.00036 0.00000 0.00326 0.00326 1.91826 A20 1.92285 -0.00038 0.00000 -0.00888 -0.00888 1.91397 A21 1.89775 0.00001 0.00000 0.00061 0.00061 1.89836 A22 1.90608 0.00005 0.00000 0.00320 0.00320 1.90928 A23 1.91827 -0.00018 0.00000 -0.00026 -0.00026 1.91800 A24 1.90386 0.00014 0.00000 0.00202 0.00201 1.90588 A25 1.94133 0.00016 0.00000 0.00077 0.00077 1.94210 A26 1.92365 -0.00001 0.00000 0.00105 0.00105 1.92470 A27 1.96502 -0.00006 0.00000 -0.00135 -0.00135 1.96366 A28 1.87595 -0.00006 0.00000 -0.00056 -0.00056 1.87539 A29 1.87825 -0.00005 0.00000 0.00007 0.00007 1.87833 A30 1.87607 0.00001 0.00000 0.00000 0.00000 1.87607 A31 1.92958 -0.00003 0.00000 0.00353 0.00353 1.93311 A32 1.95843 0.00006 0.00000 -0.00219 -0.00219 1.95624 A33 1.93274 -0.00005 0.00000 -0.00119 -0.00119 1.93155 A34 1.87570 -0.00002 0.00000 -0.00035 -0.00035 1.87535 A35 1.88553 0.00006 0.00000 0.00065 0.00065 1.88618 A36 1.87909 -0.00002 0.00000 -0.00043 -0.00043 1.87866 A37 2.10518 0.00010 0.00000 -0.00049 -0.00049 2.10470 A38 2.13163 -0.00008 0.00000 0.00037 0.00037 2.13200 A39 2.04631 -0.00002 0.00000 0.00011 0.00011 2.04643 A40 2.12244 0.00001 0.00000 -0.00004 -0.00004 2.12240 A41 2.09159 0.00001 0.00000 -0.00003 -0.00003 2.09156 A42 2.06915 -0.00002 0.00000 0.00007 0.00007 2.06922 A43 2.09371 0.00000 0.00000 -0.00006 -0.00006 2.09366 A44 2.09394 0.00000 0.00000 0.00012 0.00012 2.09406 A45 2.09553 0.00000 0.00000 -0.00006 -0.00006 2.09547 A46 2.08771 0.00000 0.00000 0.00006 0.00006 2.08777 A47 2.09735 0.00000 0.00000 -0.00007 -0.00007 2.09728 A48 2.09812 0.00000 0.00000 0.00001 0.00001 2.09813 A49 2.09477 0.00001 0.00000 0.00001 0.00001 2.09478 A50 2.09565 -0.00001 0.00000 -0.00002 -0.00002 2.09562 A51 2.09276 0.00000 0.00000 0.00002 0.00002 2.09278 A52 2.12141 0.00001 0.00000 -0.00009 -0.00009 2.12133 A53 2.08967 -0.00002 0.00000 0.00003 0.00003 2.08970 A54 2.07210 0.00001 0.00000 0.00005 0.00005 2.07215 A55 1.93391 -0.00014 0.00000 0.00057 0.00057 1.93448 A56 1.94140 0.00007 0.00000 -0.00161 -0.00161 1.93978 A57 1.96623 0.00017 0.00000 0.00137 0.00137 1.96760 A58 1.85879 0.00001 0.00000 -0.00002 -0.00002 1.85876 A59 1.88255 -0.00002 0.00000 0.00005 0.00005 1.88260 A60 1.87633 -0.00010 0.00000 -0.00041 -0.00041 1.87593 D1 0.04021 -0.00017 0.00000 -0.00080 -0.00081 0.03940 D2 -3.11298 -0.00022 0.00000 -0.02444 -0.02443 -3.13741 D3 -3.12902 0.00007 0.00000 0.01178 0.01177 -3.11725 D4 0.00098 0.00002 0.00000 -0.01186 -0.01185 -0.01088 D5 2.18345 0.00013 0.00000 0.00674 0.00674 2.19019 D6 -2.03556 0.00010 0.00000 0.00604 0.00604 -2.02952 D7 0.07262 0.00014 0.00000 0.00532 0.00532 0.07794 D8 -0.93105 -0.00010 0.00000 -0.00560 -0.00560 -0.93665 D9 1.13313 -0.00013 0.00000 -0.00630 -0.00629 1.12683 D10 -3.04188 -0.00009 0.00000 -0.00702 -0.00702 -3.04889 D11 -0.34907 -0.00013 0.00000 0.00000 0.00000 -0.34907 D12 -2.45077 0.00104 0.00000 0.03032 0.03033 -2.42044 D13 1.66096 0.00065 0.00000 0.02535 0.02537 1.68633 D14 2.80386 -0.00008 0.00000 0.02311 0.02311 2.82697 D15 0.70216 0.00109 0.00000 0.05343 0.05344 0.75560 D16 -1.46929 0.00070 0.00000 0.04846 0.04848 -1.42081 D17 1.05627 -0.00026 0.00000 -0.00729 -0.00723 1.04904 D18 -3.12484 -0.00015 0.00000 -0.00638 -0.00632 -3.13115 D19 -1.02635 -0.00025 0.00000 -0.00730 -0.00724 -1.03359 D20 -1.05388 0.00025 0.00000 0.00993 0.00984 -1.04403 D21 1.04820 0.00036 0.00000 0.01084 0.01076 1.05896 D22 -3.13650 0.00026 0.00000 0.00992 0.00984 -3.12666 D23 -3.06917 -0.00010 0.00000 -0.00260 -0.00258 -3.07175 D24 -0.96709 0.00000 0.00000 -0.00168 -0.00166 -0.96875 D25 1.13140 -0.00009 0.00000 -0.00260 -0.00258 1.12881 D26 1.04979 -0.00025 0.00000 -0.01508 -0.01510 1.03469 D27 -1.04931 -0.00030 0.00000 -0.01552 -0.01553 -1.06484 D28 -3.13491 -0.00024 0.00000 -0.01306 -0.01308 3.13520 D29 3.10942 0.00036 0.00000 -0.00145 -0.00145 3.10798 D30 1.01033 0.00031 0.00000 -0.00189 -0.00188 1.00845 D31 -1.07528 0.00037 0.00000 0.00057 0.00058 -1.07470 D32 -1.11889 -0.00013 0.00000 -0.01322 -0.01321 -1.13210 D33 3.06520 -0.00019 0.00000 -0.01366 -0.01364 3.05156 D34 0.97960 -0.00013 0.00000 -0.01119 -0.01119 0.96841 D35 3.12397 0.00011 0.00000 -0.00155 -0.00155 3.12242 D36 -1.08029 0.00012 0.00000 -0.00107 -0.00107 -1.08136 D37 1.01421 0.00010 0.00000 -0.00124 -0.00124 1.01297 D38 -1.04996 -0.00010 0.00000 -0.00845 -0.00845 -1.05840 D39 1.02897 -0.00008 0.00000 -0.00797 -0.00797 1.02100 D40 3.12347 -0.00011 0.00000 -0.00814 -0.00814 3.11533 D41 1.03801 -0.00001 0.00000 -0.00416 -0.00416 1.03385 D42 3.11693 0.00001 0.00000 -0.00368 -0.00368 3.11325 D43 -1.07175 -0.00002 0.00000 -0.00386 -0.00386 -1.07561 D44 3.10860 0.00013 0.00000 -0.01126 -0.01126 3.09734 D45 -1.08084 0.00012 0.00000 -0.01075 -0.01075 -1.09159 D46 1.01939 0.00011 0.00000 -0.01360 -0.01360 1.00579 D47 1.00415 -0.00011 0.00000 -0.01179 -0.01178 0.99236 D48 3.09789 -0.00012 0.00000 -0.01127 -0.01127 3.08661 D49 -1.08507 -0.00014 0.00000 -0.01413 -0.01412 -1.09919 D50 -1.09269 -0.00001 0.00000 -0.01462 -0.01462 -1.10732 D51 1.00105 -0.00001 0.00000 -0.01411 -0.01411 0.98693 D52 3.10128 -0.00003 0.00000 -0.01696 -0.01696 3.08432 D53 1.20587 -0.00024 0.00000 -0.02354 -0.02354 1.18233 D54 -1.92374 -0.00023 0.00000 -0.02311 -0.02312 -1.94686 D55 -2.98086 0.00009 0.00000 -0.01933 -0.01933 -3.00019 D56 0.17271 0.00010 0.00000 -0.01891 -0.01891 0.15381 D57 -0.89154 0.00013 0.00000 -0.01433 -0.01432 -0.90587 D58 2.26203 0.00014 0.00000 -0.01391 -0.01390 2.24813 D59 -3.12948 0.00001 0.00000 0.00018 0.00018 -3.12931 D60 0.01461 0.00001 0.00000 -0.00035 -0.00035 0.01426 D61 0.00070 0.00000 0.00000 -0.00022 -0.00022 0.00048 D62 -3.13839 0.00001 0.00000 -0.00075 -0.00075 -3.13914 D63 3.13045 -0.00001 0.00000 -0.00004 -0.00004 3.13041 D64 -0.01380 -0.00001 0.00000 -0.00001 -0.00001 -0.01381 D65 0.00046 0.00000 0.00000 0.00037 0.00037 0.00082 D66 3.13939 0.00000 0.00000 0.00040 0.00040 3.13979 D67 -0.00119 0.00000 0.00000 -0.00005 -0.00005 -0.00124 D68 -3.14075 0.00000 0.00000 -0.00026 -0.00026 -3.14101 D69 3.13793 -0.00001 0.00000 0.00047 0.00047 3.13840 D70 -0.00163 0.00000 0.00000 0.00026 0.00026 -0.00137 D71 0.00052 0.00000 0.00000 0.00019 0.00019 0.00071 D72 -3.14006 0.00000 0.00000 -0.00003 -0.00003 -3.14009 D73 3.14007 0.00000 0.00000 0.00040 0.00040 3.14047 D74 -0.00051 0.00000 0.00000 0.00019 0.00019 -0.00032 D75 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00056 D76 -3.13993 0.00000 0.00000 -0.00017 -0.00017 -3.14009 D77 3.14119 0.00000 0.00000 0.00017 0.00017 3.14136 D78 0.00066 0.00000 0.00000 0.00005 0.00005 0.00071 D79 -0.00111 0.00000 0.00000 -0.00024 -0.00024 -0.00135 D80 -3.14007 0.00000 0.00000 -0.00028 -0.00028 -3.14034 D81 3.13943 0.00000 0.00000 -0.00012 -0.00012 3.13931 D82 0.00047 0.00000 0.00000 -0.00016 -0.00016 0.00031 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.080538 0.001800 NO RMS Displacement 0.022389 0.001200 NO Predicted change in Energy=-1.163438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085569 0.450401 -0.079718 2 6 0 0.679584 -0.222767 0.917174 3 6 0 1.790235 0.224620 1.831136 4 1 0 2.327427 1.068144 1.374659 5 6 0 2.812038 -0.912513 2.056090 6 1 0 3.263984 -1.228757 1.107730 7 1 0 3.618371 -0.600144 2.728128 8 1 0 2.335163 -1.796521 2.498436 9 14 0 1.072011 0.884089 3.492192 10 6 0 0.067800 -0.476265 4.345980 11 1 0 -0.335987 -0.130319 5.304844 12 1 0 -0.781519 -0.771811 3.719009 13 1 0 0.661984 -1.376529 4.541552 14 6 0 -0.046314 2.373649 3.155755 15 1 0 -0.500874 2.736124 4.085295 16 1 0 0.504657 3.210615 2.711070 17 1 0 -0.853271 2.103367 2.465693 18 6 0 2.508934 1.422164 4.607571 19 6 0 3.299633 2.537723 4.269768 20 6 0 4.370299 2.943305 5.066927 21 6 0 4.678431 2.238117 6.232418 22 6 0 3.910982 1.129502 6.590871 23 6 0 2.841815 0.729838 5.785789 24 1 0 2.256938 -0.136574 6.085786 25 1 0 4.143525 0.575999 7.497416 26 1 0 5.511105 2.552040 6.856807 27 1 0 4.963001 3.808975 4.781319 28 1 0 3.077783 3.105838 3.367708 29 6 0 0.411823 1.830524 -0.579266 30 1 0 0.607599 1.818727 -1.660037 31 1 0 -0.430698 2.518340 -0.422199 32 1 0 1.286106 2.263466 -0.084574 33 1 0 -0.723681 -0.052278 -0.610674 34 1 0 0.300134 -1.224445 1.130805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341568 0.000000 3 C 2.570647 1.506328 0.000000 4 H 2.742763 2.142692 1.099309 0.000000 5 C 3.721942 2.514008 1.545237 2.149931 0.000000 6 H 3.785753 2.779829 2.192614 2.494824 1.097111 7 H 4.633394 3.472526 2.197024 2.506313 1.095163 8 H 4.093436 2.778134 2.197100 3.077213 1.097519 9 Si 3.730911 2.830167 1.926098 2.468581 2.884070 10 C 4.521707 3.492169 3.127693 4.039785 3.600660 11 H 5.432169 4.504618 4.088209 4.896575 4.590893 12 H 4.083623 3.207266 3.342284 4.306618 3.962165 13 H 5.002607 3.803629 3.344097 4.333514 3.318970 14 C 3.766240 3.504219 3.121835 3.242112 4.492027 15 H 4.787043 4.492829 4.078979 4.257815 5.329692 16 H 3.947520 3.877728 3.367961 3.114268 4.770030 17 H 3.176922 3.187233 3.304615 3.518363 4.764221 18 C 5.365418 4.435239 3.107931 3.257299 3.471692 19 C 5.796996 5.071967 3.684516 3.389175 4.128226 20 C 7.145729 6.392639 4.951598 4.617618 5.134262 21 C 8.008331 7.092146 5.636234 5.522126 5.554422 22 C 7.719567 6.667937 5.288805 5.451631 5.093303 23 C 6.486845 5.411664 4.123148 4.453888 4.075397 24 H 6.562989 5.404629 4.295384 4.863233 4.141095 25 H 8.596263 7.479070 6.145582 6.405355 5.796253 26 H 9.053657 8.143855 6.672266 6.510890 6.506533 27 H 7.661531 7.038055 5.622956 5.105266 5.860543 28 H 5.281045 4.778712 3.510022 2.947452 4.235340 29 C 1.503572 2.554806 3.207645 2.840525 4.497821 30 H 2.154585 3.288602 4.015980 3.567991 5.111637 31 H 2.158748 3.246585 3.907839 3.597084 5.331792 32 H 2.174515 2.748222 2.842707 2.154647 4.122834 33 H 1.090636 2.081476 3.515520 3.808695 4.511424 34 H 2.077622 1.092236 2.193320 3.070073 2.695017 6 7 8 9 10 6 H 0.000000 7 H 1.773819 0.000000 8 H 1.766105 1.769378 0.000000 9 Si 3.867107 3.044781 3.125503 0.000000 10 C 4.611735 3.903761 3.208961 1.894190 0.000000 11 H 5.637564 4.743117 4.217488 2.509420 1.096423 12 H 4.836701 4.513353 3.500506 2.495802 1.096258 13 H 4.310844 3.554083 2.673994 2.525801 1.096257 14 C 5.303754 4.738801 4.847042 1.892784 3.090577 15 H 6.225780 5.471816 5.577284 2.501155 3.272734 16 H 5.467413 4.921117 5.335483 2.518882 4.056705 17 H 5.467989 5.231962 5.037491 2.499411 3.322402 18 C 4.454927 2.975380 3.852087 1.896929 3.103481 19 C 4.917939 3.510621 4.780532 2.881220 4.419805 20 C 5.857071 4.311775 5.762367 4.195100 5.542989 21 C 6.346834 4.632440 5.975937 4.727419 5.673133 22 C 6.003734 4.242414 5.271891 4.209726 4.731604 23 C 5.089063 3.423621 4.176826 2.901135 3.350059 24 H 5.195002 3.652707 3.953558 3.028619 2.816850 25 H 6.697673 4.940162 5.821410 5.056771 5.258360 26 H 7.238499 5.528534 6.927624 5.814486 6.715985 27 H 6.462249 5.046182 6.598384 5.035535 6.520414 28 H 4.891920 3.799421 5.033909 2.995795 4.780008 29 C 4.509986 5.208547 5.130979 4.231827 5.449557 30 H 4.899395 5.845655 5.774721 5.256871 6.452179 31 H 5.480154 6.003704 5.898993 4.500152 5.652582 32 H 4.186790 4.642307 4.925034 3.839502 5.349785 33 H 4.498721 5.504651 4.697391 4.575457 5.037323 34 H 2.963943 3.735223 2.517743 3.258505 3.309245 11 12 13 14 15 11 H 0.000000 12 H 1.767734 0.000000 13 H 1.769633 1.768040 0.000000 14 C 3.312454 3.278978 4.060290 0.000000 15 H 3.119452 3.538154 4.298177 1.096384 0.000000 16 H 4.312329 4.304638 4.941387 1.096279 1.767691 17 H 3.649345 3.137292 4.326069 1.095636 1.774170 18 C 3.315112 4.053412 3.353843 3.089075 3.325388 19 C 4.626831 5.283195 4.727835 3.530342 3.810151 20 C 5.626091 6.493088 5.717393 4.845984 4.973414 21 C 5.622657 6.722198 5.661849 5.639808 5.628796 22 C 4.612782 5.820837 4.586489 5.385918 5.321994 23 C 3.327101 4.433405 3.276670 4.237981 4.253285 24 H 2.707982 3.903508 2.542837 4.493470 4.456443 25 H 5.037091 6.352087 4.966953 6.295738 6.154604 26 H 6.617561 7.777588 6.656427 6.679410 6.622616 27 H 6.623548 7.423720 6.741342 5.458559 5.611541 28 H 5.087144 5.482133 5.225477 3.215744 3.668570 29 C 6.247150 5.164434 6.047359 3.802007 4.838518 30 H 7.293744 6.129819 6.976556 4.891563 5.922767 31 H 6.310577 5.300733 6.403342 3.601450 4.513298 32 H 6.116144 5.287270 5.919471 3.505312 4.561196 33 H 5.928723 4.389446 5.497195 4.530997 5.465982 34 H 4.361693 2.841418 3.433258 4.143275 5.005670 16 17 18 19 20 16 H 0.000000 17 H 1.769231 0.000000 18 C 3.288221 4.044268 0.000000 19 C 3.270201 4.548623 1.408470 0.000000 20 C 4.534832 5.895558 2.447358 1.395093 0.000000 21 C 5.546713 6.693736 2.830658 2.417196 1.396640 22 C 5.566591 6.376803 2.446399 2.782867 2.413143 23 C 4.590256 5.153958 1.406528 2.403406 2.784324 24 H 5.065853 5.272173 2.162934 3.396616 3.871695 25 H 6.564424 7.253900 3.426235 3.870171 3.400417 26 H 6.533404 7.745222 3.917743 3.403465 2.158285 27 H 4.951848 6.488470 3.427755 2.155124 1.087315 28 H 2.657655 4.155931 2.166936 1.088892 2.141112 29 C 3.569255 3.308576 5.609627 5.687945 6.984792 30 H 4.588521 4.385978 6.561650 6.551839 7.789392 31 H 3.342381 2.947997 5.928037 5.994189 7.304839 32 H 3.053421 3.332630 4.921313 4.805185 6.042548 33 H 4.815524 3.758674 6.312992 6.834756 8.194956 34 H 4.712624 3.766510 4.896043 5.744910 7.030607 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418169 1.396784 0.000000 24 H 3.394744 2.143344 1.087543 0.000000 25 H 2.156150 1.087320 2.155871 2.461640 0.000000 26 H 1.087086 2.157482 3.404792 4.291005 2.487045 27 H 2.157374 3.400118 3.871625 4.959009 4.301262 28 H 3.394344 3.871550 3.398260 4.309869 4.958868 29 C 8.047926 8.009145 6.901471 7.190052 8.985111 30 H 8.890354 8.914306 7.849696 8.157285 9.894750 31 H 8.394381 8.364341 7.242043 7.525013 9.349679 32 H 7.170278 7.262053 6.263657 6.691491 8.276409 33 H 9.014246 8.645170 7.364728 7.330333 9.477634 34 H 7.562094 6.956407 5.652277 5.437314 7.651600 26 27 28 29 30 26 H 0.000000 27 H 2.487560 0.000000 28 H 4.289703 2.459013 0.000000 29 C 9.045355 7.305023 4.930758 0.000000 30 H 9.854884 8.026312 5.747755 1.098423 0.000000 31 H 9.396280 7.604888 5.197883 1.098909 1.760614 32 H 8.131215 6.291667 3.979692 1.093861 1.772075 33 H 10.070665 8.736202 6.344474 2.198931 2.524704 34 H 8.614125 7.771994 5.609850 3.502806 4.140559 31 32 33 34 31 H 0.000000 32 H 1.768153 0.000000 33 H 2.594115 3.111060 0.000000 34 H 4.117568 3.822932 2.335578 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0704851 0.3376614 0.3225108 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.8550391664 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000458 0.003198 0.003162 Rot= 1.000000 -0.000165 0.000178 0.000254 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) = -796.941733296 A.U. after 10 cycles NFock= 10 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 0.000814533 -0.000444114 -0.000719353 2 6 -0.001420369 0.000801824 0.001262237 3 6 0.001330124 -0.001108083 -0.000980445 4 1 -0.000724979 0.000728588 0.000493155 5 6 0.000008535 -0.000008054 -0.000018734 6 1 0.000004701 0.000008283 -0.000011155 7 1 0.000008551 0.000009514 -0.000017787 8 1 0.000003874 0.000012397 -0.000000163 9 14 0.000034571 -0.000010784 -0.000001945 10 6 -0.000037748 -0.000034940 0.000016508 11 1 0.000014289 -0.000000399 -0.000010666 12 1 0.000006912 0.000001710 -0.000004492 13 1 0.000007883 -0.000001016 0.000007149 14 6 -0.000036794 0.000030811 0.000012116 15 1 -0.000001681 -0.000011447 0.000009002 16 1 0.000003825 -0.000017233 0.000014374 17 1 0.000003810 0.000000323 0.000014419 18 6 -0.000005767 -0.000000776 -0.000034354 19 6 -0.000000733 -0.000006130 -0.000001380 20 6 0.000008016 -0.000003242 0.000027580 21 6 0.000005026 0.000009484 -0.000004979 22 6 -0.000005987 0.000003522 0.000003823 23 6 -0.000012600 0.000014062 0.000002988 24 1 0.000003073 -0.000007339 0.000007714 25 1 -0.000000314 -0.000004257 0.000000153 26 1 -0.000004431 -0.000000736 0.000003782 27 1 -0.000011616 0.000005228 -0.000000889 28 1 -0.000007964 0.000005405 0.000013132 29 6 -0.000020897 0.000011861 -0.000013003 30 1 0.000005555 0.000002326 0.000005737 31 1 0.000005372 -0.000001558 -0.000016707 32 1 0.000017559 -0.000004006 -0.000020709 33 1 0.000006617 -0.000002964 0.000000310 34 1 -0.000000946 0.000021739 -0.000037417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420369 RMS 0.000326994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914533 RMS 0.000111575 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= -1.18D-04 DEPred=-1.16D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.3487D-01 3.6873D-01 Trust test= 1.02D+00 RLast= 1.23D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00117 0.00133 0.00217 0.00249 Eigenvalues --- 0.00351 0.01220 0.01351 0.01884 0.02048 Eigenvalues --- 0.02049 0.02148 0.02194 0.02312 0.02422 Eigenvalues --- 0.02442 0.02519 0.02617 0.02911 0.03126 Eigenvalues --- 0.03310 0.03629 0.03951 0.04177 0.04446 Eigenvalues --- 0.04758 0.05139 0.05212 0.05404 0.05495 Eigenvalues --- 0.06842 0.06855 0.08236 0.08454 0.11345 Eigenvalues --- 0.11792 0.12586 0.12834 0.13165 0.13264 Eigenvalues --- 0.13339 0.13772 0.14161 0.14285 0.14557 Eigenvalues --- 0.14976 0.15305 0.15592 0.15899 0.15939 Eigenvalues --- 0.15982 0.16071 0.16478 0.16790 0.16934 Eigenvalues --- 0.17102 0.18557 0.19629 0.19772 0.20114 Eigenvalues --- 0.20675 0.21775 0.21970 0.22206 0.23355 Eigenvalues --- 0.27810 0.31758 0.32632 0.33466 0.33796 Eigenvalues --- 0.33839 0.33951 0.34021 0.34096 0.34182 Eigenvalues --- 0.34269 0.34345 0.34448 0.34523 0.34588 Eigenvalues --- 0.34735 0.34852 0.35114 0.35126 0.35140 Eigenvalues --- 0.35156 0.35214 0.35325 0.35553 0.41556 Eigenvalues --- 0.41764 0.45578 0.45835 0.46757 0.60432 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.02853690D-07 EMin= 3.69702941D-04 Quartic linear search produced a step of 0.03300. Iteration 1 RMS(Cart)= 0.00441360 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53520 -0.00002 0.00000 -0.00005 -0.00006 2.53514 R2 2.84134 0.00002 -0.00001 0.00006 0.00005 2.84139 R3 2.06100 0.00000 0.00000 0.00000 0.00000 2.06101 R4 2.84655 0.00005 -0.00006 0.00018 0.00012 2.84667 R5 2.06403 -0.00003 0.00000 -0.00007 -0.00007 2.06396 R6 2.07739 0.00000 -0.00001 0.00004 0.00002 2.07742 R7 2.92008 -0.00001 -0.00005 0.00023 0.00019 2.92026 R8 3.63980 0.00006 0.00001 -0.00012 -0.00010 3.63969 R9 2.07324 0.00001 0.00000 0.00001 0.00001 2.07325 R10 2.06956 0.00000 0.00000 -0.00002 -0.00002 2.06954 R11 2.07401 -0.00001 0.00001 -0.00001 -0.00001 2.07400 R12 3.57950 0.00003 -0.00001 0.00014 0.00013 3.57963 R13 3.57684 0.00002 -0.00001 0.00008 0.00008 3.57692 R14 3.58468 0.00000 -0.00001 0.00000 -0.00001 3.58467 R15 2.07194 -0.00001 0.00000 -0.00002 -0.00002 2.07192 R16 2.07163 0.00000 0.00000 -0.00002 -0.00002 2.07161 R17 2.07163 0.00000 0.00000 -0.00001 0.00000 2.07162 R18 2.07187 0.00000 0.00000 0.00001 0.00001 2.07188 R19 2.07167 -0.00001 0.00001 -0.00002 -0.00002 2.07165 R20 2.07045 -0.00001 0.00001 -0.00002 -0.00002 2.07044 R21 2.66162 0.00000 0.00000 -0.00001 0.00000 2.66162 R22 2.65795 0.00001 0.00000 0.00001 0.00000 2.65796 R23 2.63634 0.00001 0.00000 0.00002 0.00002 2.63636 R24 2.05771 -0.00001 0.00000 0.00000 0.00000 2.05771 R25 2.63927 -0.00001 0.00000 -0.00002 -0.00001 2.63925 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63649 0.00000 0.00000 0.00000 0.00000 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63954 0.00000 0.00000 0.00001 0.00001 2.63955 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05516 0.00001 0.00000 0.00000 0.00000 2.05516 R32 2.07572 0.00000 0.00000 -0.00001 -0.00001 2.07571 R33 2.07664 -0.00001 0.00000 -0.00001 -0.00001 2.07663 R34 2.06710 0.00000 0.00000 0.00001 0.00001 2.06711 A1 2.22861 0.00006 0.00005 0.00017 0.00022 2.22883 A2 2.04769 -0.00003 -0.00001 -0.00011 -0.00012 2.04757 A3 2.00680 -0.00002 -0.00003 -0.00007 -0.00011 2.00669 A4 2.25016 0.00005 0.00002 0.00005 0.00006 2.25023 A5 2.03945 -0.00004 -0.00003 -0.00023 -0.00026 2.03920 A6 1.99309 0.00001 0.00000 0.00018 0.00018 1.99328 A7 1.91373 -0.00002 0.00002 -0.00034 -0.00033 1.91341 A8 1.93620 0.00006 -0.00023 -0.00028 -0.00051 1.93569 A9 1.92837 -0.00003 0.00015 0.00054 0.00069 1.92907 A10 1.87757 0.00030 -0.00070 -0.00017 -0.00088 1.87670 A11 1.85209 -0.00029 0.00061 0.00060 0.00121 1.85330 A12 1.95303 -0.00003 0.00017 -0.00034 -0.00017 1.95286 A13 1.93765 -0.00001 0.00001 -0.00019 -0.00017 1.93748 A14 1.94583 0.00000 -0.00001 -0.00009 -0.00011 1.94572 A15 1.94345 0.00000 -0.00002 0.00015 0.00013 1.94359 A16 1.88532 0.00000 0.00002 -0.00002 0.00000 1.88532 A17 1.87047 0.00001 0.00000 0.00008 0.00008 1.87055 A18 1.87793 0.00001 -0.00001 0.00008 0.00007 1.87800 A19 1.91826 -0.00001 0.00011 0.00001 0.00012 1.91838 A20 1.91397 0.00005 -0.00029 0.00082 0.00053 1.91449 A21 1.89836 -0.00001 0.00002 -0.00028 -0.00026 1.89810 A22 1.90928 -0.00002 0.00011 -0.00027 -0.00016 1.90912 A23 1.91800 0.00001 -0.00001 0.00004 0.00003 1.91803 A24 1.90588 -0.00002 0.00007 -0.00032 -0.00025 1.90563 A25 1.94210 -0.00002 0.00003 -0.00024 -0.00022 1.94189 A26 1.92470 0.00000 0.00003 -0.00003 0.00000 1.92470 A27 1.96366 0.00000 -0.00004 0.00010 0.00006 1.96372 A28 1.87539 0.00001 -0.00002 0.00001 -0.00001 1.87539 A29 1.87833 0.00000 0.00000 0.00000 0.00000 1.87833 A30 1.87607 0.00001 0.00000 0.00017 0.00017 1.87624 A31 1.93311 -0.00001 0.00012 -0.00035 -0.00023 1.93288 A32 1.95624 -0.00002 -0.00007 -0.00021 -0.00028 1.95596 A33 1.93155 0.00001 -0.00004 0.00039 0.00035 1.93190 A34 1.87535 0.00001 -0.00001 -0.00004 -0.00005 1.87530 A35 1.88618 0.00000 0.00002 0.00005 0.00007 1.88625 A36 1.87866 0.00001 -0.00001 0.00016 0.00015 1.87881 A37 2.10470 0.00002 -0.00002 -0.00003 -0.00004 2.10466 A38 2.13200 -0.00001 0.00001 0.00008 0.00009 2.13209 A39 2.04643 -0.00001 0.00000 -0.00005 -0.00004 2.04638 A40 2.12240 0.00001 0.00000 0.00003 0.00003 2.12243 A41 2.09156 0.00000 0.00000 -0.00002 -0.00002 2.09154 A42 2.06922 0.00000 0.00000 -0.00001 0.00000 2.06922 A43 2.09366 0.00001 0.00000 0.00001 0.00001 2.09367 A44 2.09406 -0.00001 0.00000 -0.00008 -0.00007 2.09399 A45 2.09547 0.00001 0.00000 0.00006 0.00006 2.09553 A46 2.08777 -0.00001 0.00000 -0.00003 -0.00003 2.08774 A47 2.09728 0.00001 0.00000 0.00004 0.00004 2.09731 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09478 0.00000 0.00000 0.00002 0.00002 2.09480 A50 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09277 A52 2.12133 0.00001 0.00000 0.00002 0.00002 2.12134 A53 2.08970 0.00001 0.00000 0.00004 0.00004 2.08974 A54 2.07215 -0.00001 0.00000 -0.00006 -0.00006 2.07209 A55 1.93448 -0.00001 0.00002 -0.00023 -0.00021 1.93427 A56 1.93978 0.00002 -0.00005 0.00030 0.00025 1.94003 A57 1.96760 0.00001 0.00005 -0.00002 0.00002 1.96762 A58 1.85876 -0.00001 0.00000 -0.00009 -0.00009 1.85867 A59 1.88260 -0.00001 0.00000 -0.00016 -0.00016 1.88244 A60 1.87593 0.00001 -0.00001 0.00020 0.00018 1.87611 D1 0.03940 -0.00020 -0.00003 0.00119 0.00116 0.04056 D2 -3.13741 0.00029 -0.00081 0.00153 0.00072 -3.13669 D3 -3.11725 -0.00022 0.00039 -0.00012 0.00027 -3.11698 D4 -0.01088 0.00026 -0.00039 0.00022 -0.00017 -0.01104 D5 2.19019 -0.00002 0.00022 -0.00038 -0.00016 2.19003 D6 -2.02952 -0.00002 0.00020 -0.00045 -0.00025 -2.02977 D7 0.07794 0.00001 0.00018 0.00001 0.00018 0.07812 D8 -0.93665 0.00001 -0.00018 0.00090 0.00072 -0.93593 D9 1.12683 0.00000 -0.00021 0.00084 0.00063 1.12746 D10 -3.04889 0.00003 -0.00023 0.00129 0.00106 -3.04784 D11 -0.34907 0.00091 0.00000 0.00000 0.00000 -0.34907 D12 -2.42044 0.00052 0.00100 0.00060 0.00160 -2.41883 D13 1.68633 0.00053 0.00084 0.00085 0.00169 1.68802 D14 2.82697 0.00044 0.00076 -0.00033 0.00044 2.82741 D15 0.75560 0.00004 0.00176 0.00027 0.00204 0.75764 D16 -1.42081 0.00006 0.00160 0.00053 0.00213 -1.41869 D17 1.04904 0.00007 -0.00024 -0.00196 -0.00220 1.04684 D18 -3.13115 0.00006 -0.00021 -0.00218 -0.00238 -3.13354 D19 -1.03359 0.00007 -0.00024 -0.00204 -0.00227 -1.03586 D20 -1.04403 -0.00013 0.00032 -0.00128 -0.00095 -1.04499 D21 1.05896 -0.00014 0.00036 -0.00149 -0.00114 1.05782 D22 -3.12666 -0.00013 0.00032 -0.00135 -0.00103 -3.12769 D23 -3.07175 0.00005 -0.00009 -0.00171 -0.00180 -3.07355 D24 -0.96875 0.00005 -0.00005 -0.00193 -0.00198 -0.97074 D25 1.12881 0.00005 -0.00009 -0.00179 -0.00187 1.12694 D26 1.03469 0.00008 -0.00050 -0.00064 -0.00114 1.03355 D27 -1.06484 0.00008 -0.00051 -0.00083 -0.00134 -1.06618 D28 3.13520 0.00008 -0.00043 -0.00076 -0.00119 3.13400 D29 3.10798 -0.00013 -0.00005 -0.00040 -0.00045 3.10753 D30 1.00845 -0.00013 -0.00006 -0.00059 -0.00065 1.00780 D31 -1.07470 -0.00013 0.00002 -0.00052 -0.00050 -1.07520 D32 -1.13210 0.00004 -0.00044 -0.00043 -0.00086 -1.13296 D33 3.05156 0.00005 -0.00045 -0.00062 -0.00107 3.05049 D34 0.96841 0.00005 -0.00037 -0.00055 -0.00092 0.96749 D35 3.12242 -0.00002 -0.00005 0.00068 0.00063 3.12305 D36 -1.08136 -0.00002 -0.00004 0.00052 0.00048 -1.08088 D37 1.01297 -0.00001 -0.00004 0.00078 0.00074 1.01371 D38 -1.05840 0.00002 -0.00028 0.00153 0.00125 -1.05715 D39 1.02100 0.00002 -0.00026 0.00137 0.00110 1.02210 D40 3.11533 0.00003 -0.00027 0.00163 0.00136 3.11669 D41 1.03385 -0.00001 -0.00014 0.00100 0.00086 1.03471 D42 3.11325 -0.00001 -0.00012 0.00083 0.00071 3.11396 D43 -1.07561 0.00000 -0.00013 0.00110 0.00097 -1.07464 D44 3.09734 0.00000 -0.00037 -0.00057 -0.00094 3.09640 D45 -1.09159 0.00000 -0.00035 -0.00099 -0.00135 -1.09294 D46 1.00579 0.00000 -0.00045 -0.00066 -0.00111 1.00468 D47 0.99236 0.00000 -0.00039 -0.00092 -0.00131 0.99106 D48 3.08661 -0.00001 -0.00037 -0.00135 -0.00172 3.08489 D49 -1.09919 0.00000 -0.00047 -0.00101 -0.00148 -1.10067 D50 -1.10732 0.00001 -0.00048 -0.00061 -0.00109 -1.10841 D51 0.98693 0.00000 -0.00047 -0.00104 -0.00151 0.98543 D52 3.08432 0.00001 -0.00056 -0.00070 -0.00126 3.08305 D53 1.18233 0.00002 -0.00078 -0.00553 -0.00630 1.17603 D54 -1.94686 0.00001 -0.00076 -0.00616 -0.00692 -1.95378 D55 -3.00019 0.00001 -0.00064 -0.00567 -0.00630 -3.00649 D56 0.15381 0.00000 -0.00062 -0.00630 -0.00692 0.14688 D57 -0.90587 -0.00002 -0.00047 -0.00617 -0.00664 -0.91251 D58 2.24813 -0.00003 -0.00046 -0.00680 -0.00726 2.24087 D59 -3.12931 0.00000 0.00001 -0.00048 -0.00047 -3.12978 D60 0.01426 0.00000 -0.00001 -0.00040 -0.00041 0.01385 D61 0.00048 0.00000 -0.00001 0.00013 0.00012 0.00059 D62 -3.13914 0.00001 -0.00002 0.00021 0.00018 -3.13896 D63 3.13041 0.00000 0.00000 0.00047 0.00046 3.13087 D64 -0.01381 0.00000 0.00000 0.00064 0.00064 -0.01317 D65 0.00082 -0.00001 0.00001 -0.00015 -0.00013 0.00069 D66 3.13979 0.00000 0.00001 0.00003 0.00004 3.13983 D67 -0.00124 0.00000 0.00000 0.00002 0.00002 -0.00123 D68 -3.14101 0.00000 -0.00001 -0.00003 -0.00004 -3.14105 D69 3.13840 0.00000 0.00002 -0.00006 -0.00005 3.13835 D70 -0.00137 0.00000 0.00001 -0.00011 -0.00010 -0.00147 D71 0.00071 0.00000 0.00001 -0.00015 -0.00014 0.00057 D72 -3.14009 0.00000 0.00000 -0.00012 -0.00012 -3.14021 D73 3.14047 0.00000 0.00001 -0.00010 -0.00009 3.14039 D74 -0.00032 0.00000 0.00001 -0.00007 -0.00007 -0.00039 D75 0.00056 0.00000 0.00000 0.00013 0.00012 0.00069 D76 -3.14009 0.00000 -0.00001 -0.00002 -0.00003 -3.14012 D77 3.14136 0.00000 0.00001 0.00010 0.00010 3.14146 D78 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00066 D79 -0.00135 0.00000 -0.00001 0.00002 0.00002 -0.00133 D80 -3.14034 0.00000 -0.00001 -0.00015 -0.00016 -3.14050 D81 3.13931 0.00000 0.00000 0.00017 0.00017 3.13947 D82 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013747 0.001800 NO RMS Displacement 0.004413 0.001200 NO Predicted change in Energy=-5.825062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085278 0.450245 -0.080685 2 6 0 0.679691 -0.221855 0.916653 3 6 0 1.789648 0.227025 1.830828 4 1 0 2.325924 1.070906 1.373901 5 6 0 2.813376 -0.908809 2.054263 6 1 0 3.263775 -1.224735 1.105057 7 1 0 3.620664 -0.595000 2.724467 8 1 0 2.338615 -1.793277 2.497948 9 14 0 1.071658 0.883851 3.492968 10 6 0 0.068798 -0.478253 4.345702 11 1 0 -0.335210 -0.133282 5.304814 12 1 0 -0.780315 -0.774037 3.718583 13 1 0 0.663869 -1.378062 4.540658 14 6 0 -0.047895 2.373292 3.159875 15 1 0 -0.502677 2.733087 4.090354 16 1 0 0.502750 3.211699 2.717526 17 1 0 -0.854627 2.104334 2.469046 18 6 0 2.508974 1.421437 4.608069 19 6 0 3.303448 2.533369 4.267184 20 6 0 4.374144 2.938880 5.064355 21 6 0 4.678538 2.237273 6.232976 22 6 0 3.907219 1.132383 6.594603 23 6 0 2.838041 0.732769 5.789500 24 1 0 2.250250 -0.130798 6.091992 25 1 0 4.136836 0.581649 7.503581 26 1 0 5.511281 2.551067 6.857335 27 1 0 4.969767 3.801701 4.776219 28 1 0 3.084538 3.098705 3.362661 29 6 0 0.410902 1.829954 -0.581869 30 1 0 0.606395 1.816790 -1.662670 31 1 0 -0.431729 2.517802 -0.425577 32 1 0 1.285340 2.263671 -0.088116 33 1 0 -0.723447 -0.053522 -0.611412 34 1 0 0.300770 -1.223612 1.130672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341539 0.000000 3 C 2.570716 1.506391 0.000000 4 H 2.742541 2.142519 1.099322 0.000000 5 C 3.721229 2.513697 1.545335 2.149366 0.000000 6 H 3.783435 2.778265 2.192578 2.494355 1.097115 7 H 4.632533 3.472283 2.197028 2.505119 1.095155 8 H 4.093930 2.778829 2.197279 3.076880 1.097514 9 Si 3.732553 2.830834 1.926043 2.469538 2.883935 10 C 4.522751 3.492464 3.127833 4.040559 3.601220 11 H 5.433315 4.504867 4.088206 4.897324 4.591418 12 H 4.084428 3.207387 3.342223 4.306979 3.962668 13 H 5.003427 3.804008 3.344677 4.334538 3.320051 14 C 3.770553 3.506595 3.122402 3.243598 4.492376 15 H 4.791098 4.494668 4.079284 4.259454 5.329660 16 H 3.953466 3.881203 3.369068 3.116454 4.770482 17 H 3.181282 3.189860 3.305118 3.518980 4.765010 18 C 5.366742 4.435452 3.107590 3.258254 3.470538 19 C 5.796549 5.069657 3.680577 3.386066 4.121382 20 C 7.145565 6.390826 4.948684 4.615624 5.128486 21 C 8.009608 7.092346 5.636106 5.523207 5.553225 22 C 7.722177 6.670084 5.291251 5.455273 5.096828 23 C 6.489729 5.414279 4.126256 4.458039 4.080121 24 H 6.567088 5.409166 4.300897 4.869312 4.150382 25 H 8.599620 7.482318 6.149405 6.410285 5.802420 26 H 9.054892 8.144020 6.672144 6.511945 6.505301 27 H 7.660287 7.034913 5.618433 5.101266 5.852177 28 H 5.278876 4.774135 3.502828 2.939835 4.224406 29 C 1.503601 2.554944 3.208026 2.840511 4.496877 30 H 2.154457 3.288518 4.016462 3.568457 5.110307 31 H 2.158945 3.246931 3.908138 3.596705 5.331227 32 H 2.174561 2.748492 2.843343 2.154761 4.121809 33 H 1.090637 2.081374 3.515521 3.808474 4.510705 34 H 2.077407 1.092201 2.193473 3.070053 2.695424 6 7 8 9 10 6 H 0.000000 7 H 1.773817 0.000000 8 H 1.766157 1.769414 0.000000 9 Si 3.866992 3.045492 3.124461 0.000000 10 C 4.611605 3.906121 3.208669 1.894258 0.000000 11 H 5.637547 4.745557 4.217040 2.509308 1.096414 12 H 4.836147 4.515411 3.500932 2.495856 1.096247 13 H 4.311192 3.557298 2.673919 2.525905 1.096255 14 C 5.304265 4.739057 4.847048 1.892825 3.090487 15 H 6.225955 5.472088 5.576438 2.501015 3.271771 16 H 5.468570 4.920609 5.335579 2.518699 4.056479 17 H 5.468492 5.232578 5.038750 2.499714 3.323298 18 C 4.454553 2.974866 3.849159 1.896925 3.103566 19 C 4.911616 3.502470 4.772941 2.881181 4.420293 20 C 5.851893 4.304779 5.755270 4.195094 5.543398 21 C 6.346858 4.631469 5.972521 4.727470 5.673234 22 C 6.008756 4.247814 5.272816 4.209788 4.731298 23 C 5.094809 3.430728 4.179073 2.901205 3.349602 24 H 5.205137 3.665207 3.960908 3.028781 2.815846 25 H 6.705697 4.948825 5.824966 5.056842 5.257806 26 H 7.238554 5.527456 6.924117 5.814535 6.716078 27 H 6.453905 5.035945 6.589177 5.035457 6.520955 28 H 4.880680 3.786579 5.023507 2.995704 4.780763 29 C 4.507298 5.207191 5.131195 4.235093 5.452139 30 H 4.896207 5.843759 5.774419 5.259985 6.454205 31 H 5.477789 6.002850 5.899764 4.503884 5.656146 32 H 4.184117 4.640728 4.925032 3.843660 5.353211 33 H 4.496215 5.503870 4.697989 4.576790 5.037959 34 H 2.963116 3.735911 2.519281 3.258238 3.308442 11 12 13 14 15 11 H 0.000000 12 H 1.767714 0.000000 13 H 1.769625 1.768141 0.000000 14 C 3.311529 3.279370 4.060274 0.000000 15 H 3.117536 3.537684 4.297109 1.096389 0.000000 16 H 4.311048 4.305166 4.941222 1.096271 1.767656 17 H 3.649425 3.138771 4.327181 1.095627 1.774215 18 C 3.315417 4.053481 3.353529 3.088830 3.325431 19 C 4.628988 5.283655 4.726675 3.533165 3.815461 20 C 5.627967 6.493481 5.716326 4.847821 4.977390 21 C 5.623049 6.722293 5.661462 5.639293 5.628646 22 C 4.611255 5.820559 4.586976 5.383321 5.317961 23 C 3.324829 4.433019 3.277535 4.234958 4.248384 24 H 2.702639 3.902710 2.545370 4.488792 4.448258 25 H 5.034372 6.351572 4.967985 6.292038 6.148487 26 H 6.617968 7.777677 6.656008 6.678867 6.622463 27 H 6.626182 7.424244 6.739895 5.461671 5.617828 28 H 5.090420 5.482873 5.223865 3.221721 3.678495 29 C 6.250122 5.166591 6.049434 3.808721 4.845611 30 H 7.296248 6.131332 6.977941 4.898441 5.930170 31 H 6.314662 5.303940 6.406371 3.608833 4.521616 32 H 6.120071 5.290138 5.922330 3.512688 4.569132 33 H 5.929488 4.389902 5.497534 4.535240 5.469966 34 H 4.360821 2.840449 3.432740 4.144508 5.006067 16 17 18 19 20 16 H 0.000000 17 H 1.769314 0.000000 18 C 3.286963 4.044203 0.000000 19 C 3.271923 4.550490 1.408468 0.000000 20 C 4.535386 5.896791 2.447384 1.395102 0.000000 21 C 5.544827 6.693337 2.830710 2.417206 1.396633 22 C 5.562886 6.374958 2.446418 2.782837 2.413112 23 C 4.586469 5.151932 1.406530 2.403374 2.784308 24 H 5.060935 5.268948 2.162962 3.396607 3.871678 25 H 6.559731 7.251194 3.426247 3.870144 3.400393 26 H 6.531450 7.744768 3.917794 3.403487 2.158300 27 H 4.953843 6.490583 3.427744 2.155087 1.087313 28 H 2.663568 4.159849 2.166920 1.088894 2.141119 29 C 3.578221 3.314352 5.612865 5.689898 6.986906 30 H 4.598111 4.391849 6.564927 6.553682 7.791526 31 H 3.351692 2.954427 5.931892 5.997816 7.308425 32 H 3.063141 3.338252 4.925524 4.807716 6.045211 33 H 4.821520 3.763346 6.314035 6.834368 8.194769 34 H 4.714964 3.768476 4.895380 5.741837 7.027986 21 22 23 24 25 21 C 0.000000 22 C 1.395166 0.000000 23 C 2.418187 1.396791 0.000000 24 H 3.394734 2.143314 1.087543 0.000000 25 H 2.156146 1.087323 2.155871 2.461579 0.000000 26 H 1.087084 2.157477 3.404804 4.290976 2.487034 27 H 2.157404 3.400116 3.871606 4.958990 4.301280 28 H 3.394350 3.871522 3.398229 4.309870 4.958843 29 C 8.051133 8.013277 6.905734 7.195011 8.989737 30 H 8.893839 8.918879 7.854309 8.162729 9.899987 31 H 8.398206 8.368321 7.246028 7.529064 9.353717 32 H 7.174308 7.267242 6.269043 6.697632 8.282155 33 H 9.015256 8.647318 7.367097 7.333790 9.480449 34 H 7.561487 6.957854 5.654189 5.441453 7.654302 26 27 28 29 30 26 H 0.000000 27 H 2.487643 0.000000 28 H 4.289725 2.458950 0.000000 29 C 9.048516 7.306172 4.931266 0.000000 30 H 9.858375 8.027339 5.747908 1.098417 0.000000 31 H 9.400069 7.608104 5.201186 1.098904 1.760545 32 H 8.135138 6.293035 3.980233 1.093867 1.771973 33 H 10.071639 8.735102 6.342755 2.198887 2.524220 34 H 8.613495 7.768096 5.604781 3.502741 4.140074 31 32 33 34 31 H 0.000000 32 H 1.768273 0.000000 33 H 2.594483 3.111020 0.000000 34 H 4.117845 3.823083 2.335164 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0706173 0.3375317 0.3224094 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.7849895166 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000128 0.000382 0.000096 Rot= 1.000000 -0.000006 0.000018 0.000057 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) = -796.941733967 A.U. after 7 cycles NFock= 7 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 0.000824813 -0.000427435 -0.000778803 2 6 -0.001479911 0.000867822 0.001353597 3 6 0.001426281 -0.001210937 -0.001122799 4 1 -0.000780564 0.000791641 0.000549529 5 6 0.000000791 -0.000012164 0.000006294 6 1 0.000003447 0.000006771 -0.000004571 7 1 0.000007551 0.000000993 -0.000007352 8 1 0.000008537 0.000004516 -0.000000968 9 14 0.000020057 0.000002954 0.000000178 10 6 -0.000002440 -0.000012534 -0.000002611 11 1 0.000003004 -0.000003512 -0.000005637 12 1 0.000003806 -0.000004321 -0.000002941 13 1 0.000004740 0.000000190 -0.000001900 14 6 -0.000012841 0.000014134 -0.000002916 15 1 -0.000005705 -0.000010265 0.000001405 16 1 0.000003530 -0.000008971 0.000005971 17 1 -0.000003861 -0.000003725 0.000008549 18 6 -0.000007615 -0.000005541 0.000001747 19 6 -0.000005845 0.000003200 0.000003169 20 6 -0.000001737 0.000000515 0.000007767 21 6 -0.000001806 0.000006743 -0.000000475 22 6 -0.000000476 -0.000001319 0.000001419 23 6 -0.000002863 0.000003171 -0.000003256 24 1 0.000000939 -0.000006064 0.000006083 25 1 -0.000002982 -0.000001469 0.000000086 26 1 -0.000004310 0.000002311 0.000003206 27 1 -0.000005961 0.000004590 0.000003544 28 1 -0.000003810 0.000002716 0.000004755 29 6 -0.000009376 -0.000000969 -0.000003079 30 1 0.000004392 0.000001988 -0.000000546 31 1 0.000003908 -0.000005112 0.000000298 32 1 0.000005280 0.000003748 -0.000005902 33 1 0.000004128 -0.000001282 -0.000002708 34 1 0.000006895 -0.000002382 -0.000011136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479911 RMS 0.000350730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956893 RMS 0.000114963 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= -6.71D-07 DEPred=-5.83D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.89D-02 DXMaxT set to 4.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00119 0.00133 0.00218 0.00232 Eigenvalues --- 0.00350 0.01213 0.01322 0.01893 0.02047 Eigenvalues --- 0.02049 0.02147 0.02194 0.02312 0.02423 Eigenvalues --- 0.02441 0.02518 0.02611 0.02873 0.03134 Eigenvalues --- 0.03298 0.03606 0.03871 0.03990 0.04445 Eigenvalues --- 0.04768 0.05128 0.05215 0.05404 0.05495 Eigenvalues --- 0.06826 0.06854 0.08224 0.08585 0.11293 Eigenvalues --- 0.11696 0.12454 0.12830 0.13174 0.13247 Eigenvalues --- 0.13339 0.13772 0.14170 0.14290 0.14537 Eigenvalues --- 0.14977 0.15233 0.15586 0.15891 0.15954 Eigenvalues --- 0.15983 0.16088 0.16481 0.16793 0.16886 Eigenvalues --- 0.17102 0.18557 0.19627 0.19754 0.20118 Eigenvalues --- 0.20672 0.21764 0.21885 0.21993 0.23353 Eigenvalues --- 0.27913 0.31622 0.32629 0.33463 0.33784 Eigenvalues --- 0.33838 0.33946 0.34021 0.34093 0.34182 Eigenvalues --- 0.34272 0.34345 0.34447 0.34500 0.34590 Eigenvalues --- 0.34719 0.34855 0.35112 0.35127 0.35140 Eigenvalues --- 0.35156 0.35214 0.35324 0.35563 0.41556 Eigenvalues --- 0.41761 0.45576 0.45835 0.46756 0.60442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.72044124D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18873 -0.18873 Iteration 1 RMS(Cart)= 0.00112034 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 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 2.53514 0.00000 -0.00001 0.00001 0.00000 2.53514 R2 2.84139 0.00000 0.00001 -0.00001 0.00000 2.84139 R3 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R4 2.84667 0.00001 0.00002 0.00003 0.00005 2.84672 R5 2.06396 0.00000 -0.00001 0.00001 -0.00001 2.06395 R6 2.07742 0.00000 0.00000 -0.00002 -0.00002 2.07740 R7 2.92026 0.00001 0.00003 0.00004 0.00007 2.92033 R8 3.63969 0.00001 -0.00002 0.00003 0.00001 3.63970 R9 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R10 2.06954 0.00000 0.00000 0.00000 -0.00001 2.06954 R11 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 R12 3.57963 0.00000 0.00002 0.00000 0.00002 3.57965 R13 3.57692 0.00001 0.00001 0.00003 0.00004 3.57696 R14 3.58467 0.00000 0.00000 0.00000 -0.00001 3.58466 R15 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R16 2.07161 0.00000 0.00000 -0.00001 -0.00001 2.07160 R17 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R18 2.07188 0.00000 0.00000 0.00000 0.00000 2.07187 R19 2.07165 0.00000 0.00000 -0.00001 -0.00001 2.07164 R20 2.07044 0.00000 0.00000 -0.00001 -0.00001 2.07042 R21 2.66162 0.00000 0.00000 0.00001 0.00001 2.66163 R22 2.65796 0.00000 0.00000 0.00001 0.00001 2.65796 R23 2.63636 0.00000 0.00000 0.00000 0.00000 2.63637 R24 2.05771 0.00000 0.00000 -0.00001 0.00000 2.05771 R25 2.63925 0.00000 0.00000 -0.00001 -0.00001 2.63924 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 0.00000 0.00000 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63955 0.00000 0.00000 0.00000 0.00000 2.63956 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R32 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 R33 2.07663 -0.00001 0.00000 -0.00002 -0.00002 2.07661 R34 2.06711 0.00000 0.00000 0.00001 0.00002 2.06712 A1 2.22883 0.00001 0.00004 0.00004 0.00008 2.22891 A2 2.04757 -0.00001 -0.00002 -0.00003 -0.00005 2.04751 A3 2.00669 -0.00001 -0.00002 -0.00002 -0.00004 2.00666 A4 2.25023 0.00001 0.00001 -0.00001 0.00000 2.25023 A5 2.03920 0.00000 -0.00005 0.00000 -0.00005 2.03915 A6 1.99328 0.00000 0.00003 0.00001 0.00004 1.99332 A7 1.91341 -0.00001 -0.00006 -0.00002 -0.00008 1.91333 A8 1.93569 0.00010 -0.00010 0.00001 -0.00009 1.93560 A9 1.92907 -0.00010 0.00013 -0.00012 0.00001 1.92908 A10 1.87670 0.00033 -0.00017 0.00010 -0.00007 1.87663 A11 1.85330 -0.00033 0.00023 0.00005 0.00028 1.85358 A12 1.95286 0.00000 -0.00003 0.00000 -0.00003 1.95282 A13 1.93748 -0.00001 -0.00003 -0.00004 -0.00007 1.93741 A14 1.94572 0.00001 -0.00002 0.00003 0.00001 1.94573 A15 1.94359 0.00000 0.00003 0.00003 0.00006 1.94364 A16 1.88532 0.00000 0.00000 -0.00002 -0.00002 1.88530 A17 1.87055 0.00000 0.00002 0.00000 0.00002 1.87057 A18 1.87800 0.00000 0.00001 -0.00001 0.00001 1.87801 A19 1.91838 -0.00001 0.00002 -0.00013 -0.00010 1.91827 A20 1.91449 0.00001 0.00010 0.00003 0.00013 1.91462 A21 1.89810 0.00001 -0.00005 0.00027 0.00022 1.89831 A22 1.90912 0.00000 -0.00003 -0.00001 -0.00004 1.90908 A23 1.91803 0.00000 0.00001 -0.00007 -0.00006 1.91797 A24 1.90563 -0.00001 -0.00005 -0.00009 -0.00013 1.90549 A25 1.94189 -0.00001 -0.00004 -0.00006 -0.00010 1.94178 A26 1.92470 0.00000 0.00000 0.00002 0.00002 1.92472 A27 1.96372 0.00000 0.00001 0.00001 0.00002 1.96374 A28 1.87539 0.00000 0.00000 0.00005 0.00005 1.87543 A29 1.87833 0.00000 0.00000 -0.00001 -0.00001 1.87831 A30 1.87624 0.00000 0.00003 -0.00001 0.00003 1.87627 A31 1.93288 0.00000 -0.00004 -0.00003 -0.00008 1.93280 A32 1.95596 -0.00001 -0.00005 -0.00001 -0.00007 1.95590 A33 1.93190 0.00001 0.00007 0.00002 0.00009 1.93199 A34 1.87530 0.00001 -0.00001 0.00005 0.00004 1.87534 A35 1.88625 0.00000 0.00001 -0.00004 -0.00003 1.88623 A36 1.87881 0.00001 0.00003 0.00002 0.00004 1.87885 A37 2.10466 0.00000 -0.00001 0.00001 0.00000 2.10465 A38 2.13209 0.00001 0.00002 0.00001 0.00003 2.13212 A39 2.04638 0.00000 -0.00001 -0.00002 -0.00003 2.04636 A40 2.12243 0.00000 0.00001 0.00001 0.00002 2.12245 A41 2.09154 0.00000 0.00000 0.00001 0.00000 2.09154 A42 2.06922 0.00000 0.00000 -0.00002 -0.00002 2.06919 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09399 0.00000 -0.00001 -0.00001 -0.00002 2.09397 A45 2.09553 0.00000 0.00001 0.00001 0.00002 2.09555 A46 2.08774 0.00000 -0.00001 -0.00001 -0.00002 2.08773 A47 2.09731 0.00000 0.00001 0.00001 0.00002 2.09733 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09480 0.00000 0.00000 0.00001 0.00002 2.09481 A50 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A51 2.09277 0.00000 0.00000 -0.00002 -0.00003 2.09274 A52 2.12134 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.08974 0.00001 0.00001 0.00004 0.00005 2.08979 A54 2.07209 -0.00001 -0.00001 -0.00004 -0.00005 2.07204 A55 1.93427 0.00000 -0.00004 -0.00004 -0.00008 1.93419 A56 1.94003 0.00000 0.00005 0.00002 0.00007 1.94010 A57 1.96762 0.00001 0.00000 0.00003 0.00004 1.96766 A58 1.85867 0.00000 -0.00002 0.00003 0.00001 1.85869 A59 1.88244 -0.00001 -0.00003 -0.00004 -0.00007 1.88237 A60 1.87611 0.00000 0.00003 0.00000 0.00003 1.87614 D1 0.04056 -0.00023 0.00022 0.00035 0.00057 0.04113 D2 -3.13669 0.00026 0.00014 0.00026 0.00040 -3.13629 D3 -3.11698 -0.00024 0.00005 0.00011 0.00016 -3.11682 D4 -0.01104 0.00025 -0.00003 0.00002 -0.00002 -0.01106 D5 2.19003 0.00000 -0.00003 0.00040 0.00037 2.19040 D6 -2.02977 0.00000 -0.00005 0.00042 0.00038 -2.02939 D7 0.07812 0.00000 0.00003 0.00046 0.00049 0.07861 D8 -0.93593 0.00000 0.00014 0.00064 0.00077 -0.93515 D9 1.12746 0.00000 0.00012 0.00066 0.00078 1.12824 D10 -3.04784 0.00001 0.00020 0.00070 0.00090 -3.04694 D11 -0.34907 0.00096 0.00000 0.00000 0.00000 -0.34907 D12 -2.41883 0.00049 0.00030 -0.00011 0.00019 -2.41864 D13 1.68802 0.00049 0.00032 -0.00002 0.00029 1.68832 D14 2.82741 0.00048 0.00008 0.00009 0.00017 2.82758 D15 0.75764 0.00001 0.00038 -0.00002 0.00037 0.75801 D16 -1.41869 0.00002 0.00040 0.00007 0.00047 -1.41822 D17 1.04684 0.00010 -0.00041 -0.00042 -0.00083 1.04601 D18 -3.13354 0.00010 -0.00045 -0.00044 -0.00089 -3.13443 D19 -1.03586 0.00010 -0.00043 -0.00041 -0.00084 -1.03670 D20 -1.04499 -0.00015 -0.00018 -0.00045 -0.00063 -1.04562 D21 1.05782 -0.00016 -0.00022 -0.00048 -0.00070 1.05712 D22 -3.12769 -0.00015 -0.00019 -0.00045 -0.00064 -3.12833 D23 -3.07355 0.00004 -0.00034 -0.00057 -0.00091 -3.07445 D24 -0.97074 0.00004 -0.00037 -0.00060 -0.00097 -0.97171 D25 1.12694 0.00004 -0.00035 -0.00057 -0.00092 1.12602 D26 1.03355 0.00010 -0.00022 -0.00045 -0.00066 1.03288 D27 -1.06618 0.00010 -0.00025 -0.00037 -0.00063 -1.06681 D28 3.13400 0.00010 -0.00023 -0.00044 -0.00067 3.13333 D29 3.10753 -0.00015 -0.00008 -0.00051 -0.00060 3.10693 D30 1.00780 -0.00015 -0.00012 -0.00044 -0.00056 1.00724 D31 -1.07520 -0.00015 -0.00009 -0.00051 -0.00060 -1.07580 D32 -1.13296 0.00005 -0.00016 -0.00037 -0.00053 -1.13349 D33 3.05049 0.00005 -0.00020 -0.00029 -0.00050 3.05000 D34 0.96749 0.00005 -0.00017 -0.00036 -0.00054 0.96696 D35 3.12305 0.00000 0.00012 0.00031 0.00043 3.12348 D36 -1.08088 0.00000 0.00009 0.00035 0.00044 -1.08044 D37 1.01371 0.00000 0.00014 0.00037 0.00051 1.01421 D38 -1.05715 0.00001 0.00024 0.00026 0.00050 -1.05666 D39 1.02210 0.00001 0.00021 0.00030 0.00051 1.02261 D40 3.11669 0.00001 0.00026 0.00031 0.00057 3.11726 D41 1.03471 -0.00001 0.00016 0.00010 0.00027 1.03497 D42 3.11396 -0.00001 0.00013 0.00014 0.00028 3.11424 D43 -1.07464 0.00000 0.00018 0.00016 0.00034 -1.07430 D44 3.09640 -0.00001 -0.00018 0.00012 -0.00006 3.09634 D45 -1.09294 -0.00001 -0.00025 0.00015 -0.00011 -1.09305 D46 1.00468 0.00000 -0.00021 0.00017 -0.00003 1.00464 D47 0.99106 0.00000 -0.00025 0.00026 0.00001 0.99107 D48 3.08489 0.00000 -0.00032 0.00029 -0.00003 3.08486 D49 -1.10067 0.00000 -0.00028 0.00032 0.00004 -1.10063 D50 -1.10841 0.00001 -0.00021 0.00041 0.00020 -1.10821 D51 0.98543 0.00000 -0.00028 0.00044 0.00015 0.98558 D52 3.08305 0.00001 -0.00024 0.00046 0.00022 3.08328 D53 1.17603 0.00001 -0.00119 0.00235 0.00116 1.17718 D54 -1.95378 0.00001 -0.00131 0.00235 0.00105 -1.95274 D55 -3.00649 0.00000 -0.00119 0.00232 0.00113 -3.00537 D56 0.14688 0.00000 -0.00131 0.00232 0.00102 0.14790 D57 -0.91251 0.00000 -0.00125 0.00221 0.00095 -0.91155 D58 2.24087 -0.00001 -0.00137 0.00221 0.00084 2.24171 D59 -3.12978 0.00000 -0.00009 0.00006 -0.00003 -3.12981 D60 0.01385 0.00000 -0.00008 0.00009 0.00002 0.01387 D61 0.00059 0.00000 0.00002 0.00005 0.00007 0.00067 D62 -3.13896 0.00000 0.00003 0.00009 0.00012 -3.13884 D63 3.13087 0.00000 0.00009 -0.00004 0.00004 3.13091 D64 -0.01317 0.00000 0.00012 -0.00012 0.00000 -0.01317 D65 0.00069 0.00000 -0.00003 -0.00004 -0.00006 0.00062 D66 3.13983 0.00000 0.00001 -0.00011 -0.00010 3.13972 D67 -0.00123 0.00000 0.00000 -0.00004 -0.00003 -0.00126 D68 -3.14105 0.00000 -0.00001 0.00000 -0.00001 -3.14105 D69 3.13835 0.00000 -0.00001 -0.00007 -0.00008 3.13827 D70 -0.00147 0.00000 -0.00002 -0.00004 -0.00006 -0.00152 D71 0.00057 0.00000 -0.00003 0.00001 -0.00002 0.00055 D72 -3.14021 0.00000 -0.00002 0.00003 0.00001 -3.14020 D73 3.14039 0.00000 -0.00002 -0.00003 -0.00004 3.14034 D74 -0.00039 0.00000 -0.00001 0.00000 -0.00001 -0.00040 D75 0.00069 0.00000 0.00002 0.00000 0.00003 0.00072 D76 -3.14012 0.00000 -0.00001 0.00007 0.00006 -3.14006 D77 3.14146 0.00000 0.00002 -0.00002 0.00000 3.14146 D78 0.00066 0.00000 -0.00001 0.00004 0.00003 0.00069 D79 -0.00133 0.00000 0.00000 0.00001 0.00001 -0.00132 D80 -3.14050 0.00000 -0.00003 0.00009 0.00006 -3.14045 D81 3.13947 0.00000 0.00003 -0.00005 -0.00002 3.13945 D82 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-5.174337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084842 0.449572 -0.080651 2 6 0 0.679483 -0.222055 0.916871 3 6 0 1.789573 0.227315 1.830686 4 1 0 2.325636 1.071042 1.373248 5 6 0 2.813539 -0.908354 2.054131 6 1 0 3.263083 -1.224961 1.104745 7 1 0 3.621437 -0.593999 2.723338 8 1 0 2.339235 -1.792505 2.498924 9 14 0 1.071845 0.884289 3.492886 10 6 0 0.068629 -0.477672 4.345454 11 1 0 -0.335599 -0.132482 5.304389 12 1 0 -0.780310 -0.773484 3.718123 13 1 0 0.663582 -1.377483 4.540758 14 6 0 -0.047369 2.374087 3.160125 15 1 0 -0.501945 2.733783 4.090741 16 1 0 0.503521 3.212402 2.717919 17 1 0 -0.854269 2.105534 2.469344 18 6 0 2.509098 1.421482 4.608253 19 6 0 3.303016 2.534093 4.268272 20 6 0 4.373643 2.939390 5.065648 21 6 0 4.678520 2.236903 6.233607 22 6 0 3.907726 1.131363 6.594372 23 6 0 2.838619 0.731963 5.789064 24 1 0 2.251246 -0.132104 6.090968 25 1 0 4.137662 0.579957 7.502861 26 1 0 5.511201 2.550522 6.858137 27 1 0 4.968810 3.802749 4.778175 28 1 0 3.083697 3.100183 3.364322 29 6 0 0.410605 1.828825 -0.583000 30 1 0 0.605183 1.814791 -1.663954 31 1 0 -0.431571 2.517164 -0.426484 32 1 0 1.285703 2.262496 -0.090358 33 1 0 -0.724023 -0.054481 -0.610896 34 1 0 0.300541 -1.223682 1.131444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341540 0.000000 3 C 2.570743 1.506417 0.000000 4 H 2.742482 2.142475 1.099313 0.000000 5 C 3.721161 2.513675 1.545373 2.149339 0.000000 6 H 3.782914 2.777788 2.192562 2.494500 1.097116 7 H 4.632375 3.472285 2.197068 2.504836 1.095152 8 H 4.094314 2.779206 2.197349 3.076887 1.097510 9 Si 3.732736 2.830866 1.926047 2.469764 2.883935 10 C 4.522217 3.491943 3.127732 4.040619 3.601413 11 H 5.432698 4.504301 4.088083 4.897399 4.591647 12 H 4.083507 3.206568 3.341902 4.306694 3.962676 13 H 5.003048 3.803659 3.344805 4.334838 3.320498 14 C 3.771454 3.507201 3.122562 3.243765 4.492487 15 H 4.791915 4.495131 4.079373 4.259659 5.329669 16 H 3.954809 3.882039 3.369251 3.116675 4.770474 17 H 3.182233 3.190648 3.305373 3.519005 4.765368 18 C 5.367256 4.435651 3.107833 3.259099 3.470498 19 C 5.797845 5.070618 3.681516 3.387766 4.122190 20 C 7.146846 6.391706 4.949520 4.617237 5.129161 21 C 8.010386 7.092704 5.636503 5.524345 5.553271 22 C 7.722384 6.669881 5.291179 5.455895 5.096222 23 C 6.489729 5.413897 4.126005 4.458426 4.079337 24 H 6.566623 5.408310 4.300270 4.869290 4.149071 25 H 8.599535 7.481810 6.149101 6.410676 5.801468 26 H 9.055724 8.144404 6.672560 6.513117 6.505357 27 H 7.661927 7.036124 5.619516 5.103148 5.853213 28 H 5.280787 4.775722 3.504307 2.942183 4.225867 29 C 1.503601 2.554998 3.208157 2.840508 4.496743 30 H 2.154397 3.288604 4.016886 3.568993 5.110431 31 H 2.158986 3.246901 3.907904 3.596178 5.330888 32 H 2.174593 2.748637 2.843635 2.154800 4.121578 33 H 1.090638 2.081342 3.515523 3.808419 4.510633 34 H 2.077373 1.092197 2.193524 3.070055 2.695541 6 7 8 9 10 6 H 0.000000 7 H 1.773803 0.000000 8 H 1.766165 1.769412 0.000000 9 Si 3.866999 3.045974 3.124014 0.000000 10 C 4.611417 3.907331 3.208443 1.894268 0.000000 11 H 5.637467 4.746889 4.216758 2.509237 1.096410 12 H 4.835556 4.516324 3.500915 2.495881 1.096242 13 H 4.311248 3.558900 2.673787 2.525932 1.096254 14 C 5.304416 4.739246 4.847015 1.892847 3.090468 15 H 6.226015 5.472312 5.576152 2.500974 3.271678 16 H 5.468793 4.920377 5.335438 2.518665 4.056433 17 H 5.468721 5.232966 5.039251 2.499798 3.323324 18 C 4.454966 2.975292 3.848094 1.896922 3.103504 19 C 4.913246 3.503309 4.772727 2.881180 4.420175 20 C 5.853539 4.305469 5.754800 4.195103 5.543297 21 C 6.347692 4.631783 5.971284 4.727496 5.673194 22 C 6.008647 4.247792 5.270850 4.209807 4.731309 23 C 5.094366 3.430693 4.177001 2.901228 3.349637 24 H 5.203900 3.664929 3.958213 3.028873 2.816035 25 H 6.705111 4.948585 5.822568 5.056852 5.257834 26 H 7.239463 5.527728 6.922859 5.814561 6.716034 27 H 6.456118 5.036780 6.589121 5.035445 6.520814 28 H 4.883107 3.787743 5.024095 2.995707 4.780617 29 C 4.506742 5.206860 5.131462 4.235827 5.452204 30 H 4.895939 5.843662 5.774866 5.260856 6.454166 31 H 5.477101 6.002299 5.899884 4.504221 5.656027 32 H 4.183379 4.640270 4.925175 3.845104 5.354084 33 H 4.495605 5.503746 4.698432 4.576840 5.037142 34 H 2.962663 3.736171 2.519888 3.258045 3.307593 11 12 13 14 15 11 H 0.000000 12 H 1.767736 0.000000 13 H 1.769611 1.768153 0.000000 14 C 3.311168 3.279599 4.060281 0.000000 15 H 3.117064 3.537973 4.296915 1.096388 0.000000 16 H 4.310708 4.305336 4.941195 1.096265 1.767676 17 H 3.649002 3.139054 4.327359 1.095621 1.774192 18 C 3.315375 4.053444 3.353311 3.088698 3.325106 19 C 4.628573 5.283586 4.726658 3.532517 3.814331 20 C 5.627643 6.493419 5.716246 4.847261 4.976352 21 C 5.623062 6.722270 5.661206 5.639073 5.628142 22 C 4.611634 5.820561 4.586514 5.383419 5.317999 23 C 3.325332 4.433036 3.277014 4.235188 4.248641 24 H 2.703789 3.902831 2.544563 4.489373 4.449076 25 H 5.034969 6.351574 4.967380 6.292277 6.148779 26 H 6.617984 7.777648 6.655740 6.678632 6.621932 27 H 6.625685 7.424149 6.739893 5.460880 5.616441 28 H 5.089752 5.482793 5.224027 3.220635 3.676787 29 C 6.250192 5.166231 6.049570 3.810254 4.847221 30 H 7.296215 6.130702 6.977999 4.900038 5.931846 31 H 6.314487 5.303560 6.406335 3.609965 4.522964 32 H 6.121097 5.290567 5.923151 3.514992 4.571584 33 H 5.928538 4.388683 5.496846 4.536122 5.470752 34 H 4.359915 2.839335 3.432036 4.144940 5.006291 16 17 18 19 20 16 H 0.000000 17 H 1.769333 0.000000 18 C 3.286806 4.044143 0.000000 19 C 3.271218 4.550035 1.408473 0.000000 20 C 4.534778 5.896370 2.447404 1.395104 0.000000 21 C 5.544572 6.693182 2.830739 2.417204 1.396627 22 C 5.562933 6.375065 2.446426 2.782816 2.413098 23 C 4.586632 5.152151 1.406533 2.403362 2.784308 24 H 5.061395 5.269479 2.162998 3.396623 3.871683 25 H 6.559910 7.251417 3.426243 3.870123 3.400386 26 H 6.531182 7.744593 3.917822 3.403491 2.158303 27 H 4.952976 6.489953 3.427753 2.155077 1.087314 28 H 2.662281 4.159073 2.166925 1.088891 2.141104 29 C 3.580361 3.315611 5.614152 5.691949 6.989009 30 H 4.600485 4.393026 6.566594 6.556447 7.794457 31 H 3.353360 2.955323 5.932674 5.999013 7.309711 32 H 3.066031 3.340088 4.927569 4.810506 6.047971 33 H 4.822903 3.764373 6.314353 6.835499 8.195890 34 H 4.715606 3.769249 4.895182 5.742423 7.028463 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418202 1.396793 0.000000 24 H 3.394731 2.143289 1.087549 0.000000 25 H 2.156155 1.087323 2.155857 2.461511 0.000000 26 H 1.087084 2.157479 3.404815 4.290959 2.487047 27 H 2.157411 3.400113 3.871606 4.958996 4.301291 28 H 3.394335 3.871498 3.398221 4.309902 4.958819 29 C 8.052811 8.014423 6.906631 7.195488 8.990649 30 H 8.896163 8.920415 7.855459 8.163255 9.901198 31 H 8.399309 8.369132 7.246663 7.529496 9.354420 32 H 7.176656 7.269118 6.270700 6.698893 8.283814 33 H 9.015827 8.647266 7.366845 7.333024 9.480061 34 H 7.561376 6.957126 5.653301 5.440006 7.653206 26 27 28 29 30 26 H 0.000000 27 H 2.487670 0.000000 28 H 4.289714 2.458908 0.000000 29 C 9.050273 7.308612 4.933875 0.000000 30 H 9.860849 8.030831 5.751419 1.098417 0.000000 31 H 9.401242 7.609554 5.202618 1.098894 1.760545 32 H 8.137528 6.296052 3.983630 1.093875 1.771935 33 H 10.072265 8.736628 6.344525 2.198864 2.523866 34 H 8.613396 7.768937 5.606024 3.502746 4.139973 31 32 33 34 31 H 0.000000 32 H 1.768295 0.000000 33 H 2.594782 3.111003 0.000000 34 H 4.117895 3.823189 2.335062 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0708088 0.3374592 0.3223662 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.7610391259 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000099 0.000147 0.000017 Rot= 1.000000 -0.000010 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) = -796.941734020 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 0.000838036 -0.000440776 -0.000795560 2 6 -0.001491121 0.000887947 0.001377636 3 6 0.001440122 -0.001240424 -0.001144882 4 1 -0.000781168 0.000803908 0.000559341 5 6 -0.000001087 -0.000002655 -0.000000752 6 1 0.000004628 0.000005486 -0.000002420 7 1 0.000003907 0.000002700 -0.000001178 8 1 0.000007095 0.000002648 -0.000002807 9 14 0.000005083 0.000003388 0.000001690 10 6 0.000005281 -0.000006962 -0.000002940 11 1 0.000000161 -0.000005450 -0.000002371 12 1 0.000001647 -0.000005010 -0.000001836 13 1 0.000002789 -0.000002700 -0.000004016 14 6 -0.000004624 0.000002250 -0.000003580 15 1 -0.000004579 -0.000006877 0.000001205 16 1 -0.000000995 -0.000003177 0.000003355 17 1 -0.000003407 -0.000005334 0.000002953 18 6 -0.000001048 0.000002126 0.000001666 19 6 -0.000005914 0.000001000 0.000002235 20 6 -0.000003533 0.000001919 0.000004084 21 6 -0.000003335 0.000003306 0.000001432 22 6 -0.000002884 -0.000001215 0.000001161 23 6 -0.000001381 -0.000000190 0.000000064 24 1 0.000001215 -0.000003152 -0.000000797 25 1 -0.000000978 -0.000000979 0.000000170 26 1 -0.000004137 0.000002665 0.000003031 27 1 -0.000005302 0.000004014 0.000005243 28 1 -0.000002894 0.000000689 0.000001874 29 6 -0.000001572 -0.000000974 0.000002118 30 1 0.000001162 0.000002648 -0.000000019 31 1 -0.000000742 -0.000000733 0.000001610 32 1 -0.000000341 0.000002547 -0.000000303 33 1 0.000002882 -0.000000010 -0.000002959 34 1 0.000007035 -0.000002619 -0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491121 RMS 0.000356080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962894 RMS 0.000115582 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= -5.34D-08 DEPred=-5.17D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.62D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00040 0.00119 0.00134 0.00215 0.00229 Eigenvalues --- 0.00350 0.01207 0.01348 0.01848 0.02048 Eigenvalues --- 0.02053 0.02149 0.02195 0.02312 0.02423 Eigenvalues --- 0.02443 0.02520 0.02614 0.02899 0.03119 Eigenvalues --- 0.03240 0.03585 0.03885 0.03979 0.04433 Eigenvalues --- 0.04758 0.05127 0.05230 0.05400 0.05498 Eigenvalues --- 0.06817 0.06853 0.08191 0.08621 0.11208 Eigenvalues --- 0.11655 0.12368 0.12823 0.13193 0.13229 Eigenvalues --- 0.13339 0.13772 0.14180 0.14290 0.14514 Eigenvalues --- 0.14982 0.15257 0.15594 0.15880 0.15939 Eigenvalues --- 0.15983 0.16079 0.16488 0.16741 0.16826 Eigenvalues --- 0.17109 0.18560 0.19612 0.19712 0.20116 Eigenvalues --- 0.20609 0.21697 0.21827 0.21985 0.23355 Eigenvalues --- 0.27790 0.31775 0.32679 0.33456 0.33773 Eigenvalues --- 0.33840 0.33954 0.34020 0.34093 0.34183 Eigenvalues --- 0.34277 0.34345 0.34456 0.34477 0.34591 Eigenvalues --- 0.34720 0.34859 0.35108 0.35127 0.35141 Eigenvalues --- 0.35156 0.35216 0.35324 0.35562 0.41555 Eigenvalues --- 0.41780 0.45573 0.45837 0.46755 0.60463 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.50371933D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02515 -0.01856 -0.00660 Iteration 1 RMS(Cart)= 0.00029403 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 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 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R2 2.84139 0.00000 0.00000 -0.00001 -0.00001 2.84138 R3 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R4 2.84672 0.00000 0.00000 -0.00001 -0.00001 2.84671 R5 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R6 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R7 2.92033 0.00000 0.00000 0.00001 0.00001 2.92034 R8 3.63970 0.00000 0.00000 0.00001 0.00001 3.63971 R9 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R10 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 R11 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07399 R12 3.57965 0.00000 0.00000 0.00001 0.00001 3.57966 R13 3.57696 0.00000 0.00000 0.00001 0.00001 3.57697 R14 3.58466 0.00000 0.00000 -0.00001 -0.00001 3.58466 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R17 2.07162 0.00000 0.00000 0.00000 0.00000 2.07161 R18 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R19 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R20 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R21 2.66163 0.00000 0.00000 0.00000 0.00000 2.66162 R22 2.65796 0.00000 0.00000 0.00000 0.00000 2.65796 R23 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63956 0.00000 0.00000 0.00000 0.00000 2.63955 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 R33 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R34 2.06712 0.00000 0.00000 0.00000 0.00000 2.06713 A1 2.22891 0.00000 0.00000 0.00000 0.00000 2.22891 A2 2.04751 0.00000 0.00000 0.00000 0.00000 2.04752 A3 2.00666 0.00000 0.00000 0.00000 0.00000 2.00665 A4 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A5 2.03915 0.00001 0.00000 0.00000 0.00000 2.03915 A6 1.99332 0.00000 0.00000 0.00000 0.00000 1.99332 A7 1.91333 0.00000 0.00000 0.00002 0.00001 1.91334 A8 1.93560 0.00011 -0.00001 -0.00002 -0.00002 1.93558 A9 1.92908 -0.00012 0.00000 0.00000 0.00001 1.92909 A10 1.87663 0.00033 -0.00001 0.00004 0.00003 1.87666 A11 1.85358 -0.00034 0.00001 -0.00005 -0.00004 1.85354 A12 1.95282 0.00001 0.00000 0.00000 0.00000 1.95282 A13 1.93741 0.00000 0.00000 -0.00001 -0.00001 1.93740 A14 1.94573 0.00000 0.00000 0.00001 0.00001 1.94574 A15 1.94364 0.00000 0.00000 0.00001 0.00001 1.94365 A16 1.88530 0.00000 0.00000 -0.00001 -0.00001 1.88529 A17 1.87057 0.00000 0.00000 0.00000 0.00001 1.87057 A18 1.87801 0.00000 0.00000 -0.00001 0.00000 1.87800 A19 1.91827 0.00000 0.00000 -0.00001 -0.00001 1.91826 A20 1.91462 0.00000 0.00001 0.00001 0.00002 1.91464 A21 1.89831 0.00000 0.00000 0.00002 0.00002 1.89834 A22 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A23 1.91797 0.00000 0.00000 -0.00001 -0.00001 1.91796 A24 1.90549 0.00000 -0.00001 -0.00001 -0.00002 1.90547 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.92472 0.00000 0.00000 0.00000 0.00000 1.92472 A27 1.96374 0.00000 0.00000 0.00000 0.00000 1.96374 A28 1.87543 0.00000 0.00000 -0.00002 -0.00001 1.87542 A29 1.87831 0.00000 0.00000 0.00001 0.00001 1.87832 A30 1.87627 0.00000 0.00000 0.00001 0.00001 1.87628 A31 1.93280 0.00000 0.00000 -0.00003 -0.00003 1.93277 A32 1.95590 0.00000 0.00000 -0.00003 -0.00003 1.95587 A33 1.93199 0.00000 0.00000 0.00002 0.00002 1.93201 A34 1.87534 0.00000 0.00000 0.00001 0.00001 1.87535 A35 1.88623 0.00000 0.00000 -0.00001 -0.00001 1.88621 A36 1.87885 0.00000 0.00000 0.00004 0.00004 1.87890 A37 2.10465 0.00000 0.00000 0.00001 0.00001 2.10466 A38 2.13212 0.00000 0.00000 -0.00001 -0.00001 2.13211 A39 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A40 2.12245 0.00000 0.00000 0.00000 0.00000 2.12245 A41 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A42 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A45 2.09555 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A47 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.08979 0.00000 0.00000 0.00000 0.00001 2.08980 A54 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 A55 1.93419 0.00000 0.00000 -0.00001 -0.00001 1.93417 A56 1.94010 0.00000 0.00000 0.00001 0.00001 1.94011 A57 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A58 1.85869 0.00000 0.00000 0.00001 0.00000 1.85869 A59 1.88237 0.00000 0.00000 -0.00001 -0.00001 1.88236 A60 1.87614 0.00000 0.00000 0.00000 0.00000 1.87615 D1 0.04113 -0.00024 0.00002 0.00002 0.00004 0.04118 D2 -3.13629 0.00025 0.00001 0.00007 0.00009 -3.13620 D3 -3.11682 -0.00024 0.00001 0.00000 0.00000 -3.11682 D4 -0.01106 0.00025 0.00000 0.00005 0.00005 -0.01101 D5 2.19040 0.00000 0.00001 0.00016 0.00017 2.19057 D6 -2.02939 0.00000 0.00001 0.00017 0.00018 -2.02921 D7 0.07861 0.00000 0.00001 0.00018 0.00019 0.07881 D8 -0.93515 0.00000 0.00002 0.00019 0.00021 -0.93494 D9 1.12824 0.00000 0.00002 0.00019 0.00022 1.12846 D10 -3.04694 0.00000 0.00003 0.00020 0.00023 -3.04671 D11 -0.34907 0.00096 0.00000 0.00000 0.00000 -0.34907 D12 -2.41864 0.00049 0.00002 -0.00005 -0.00003 -2.41867 D13 1.68832 0.00049 0.00002 -0.00005 -0.00003 1.68829 D14 2.82758 0.00048 0.00001 -0.00005 -0.00004 2.82754 D15 0.75801 0.00001 0.00002 -0.00010 -0.00008 0.75793 D16 -1.41822 0.00001 0.00003 -0.00010 -0.00007 -1.41829 D17 1.04601 0.00011 -0.00004 -0.00002 -0.00006 1.04595 D18 -3.13443 0.00011 -0.00004 -0.00003 -0.00007 -3.13450 D19 -1.03670 0.00011 -0.00004 -0.00003 -0.00006 -1.03676 D20 -1.04562 -0.00016 -0.00002 -0.00006 -0.00008 -1.04570 D21 1.05712 -0.00016 -0.00003 -0.00007 -0.00009 1.05703 D22 -3.12833 -0.00016 -0.00002 -0.00006 -0.00009 -3.12842 D23 -3.07445 0.00005 -0.00003 -0.00003 -0.00006 -3.07452 D24 -0.97171 0.00005 -0.00004 -0.00003 -0.00007 -0.97178 D25 1.12602 0.00005 -0.00004 -0.00003 -0.00007 1.12596 D26 1.03288 0.00011 -0.00002 -0.00004 -0.00007 1.03282 D27 -1.06681 0.00011 -0.00002 -0.00004 -0.00006 -1.06687 D28 3.13333 0.00011 -0.00002 -0.00004 -0.00007 3.13327 D29 3.10693 -0.00015 -0.00002 -0.00005 -0.00006 3.10687 D30 1.00724 -0.00015 -0.00002 -0.00004 -0.00006 1.00718 D31 -1.07580 -0.00015 -0.00002 -0.00005 -0.00007 -1.07587 D32 -1.13349 0.00005 -0.00002 -0.00003 -0.00005 -1.13354 D33 3.05000 0.00005 -0.00002 -0.00002 -0.00004 3.04996 D34 0.96696 0.00005 -0.00002 -0.00003 -0.00005 0.96691 D35 3.12348 0.00000 0.00001 -0.00008 -0.00007 3.12341 D36 -1.08044 0.00000 0.00001 -0.00010 -0.00009 -1.08053 D37 1.01421 0.00000 0.00002 -0.00010 -0.00008 1.01414 D38 -1.05666 0.00000 0.00002 -0.00008 -0.00006 -1.05672 D39 1.02261 0.00000 0.00002 -0.00010 -0.00008 1.02253 D40 3.11726 0.00000 0.00002 -0.00009 -0.00007 3.11719 D41 1.03497 0.00000 0.00001 -0.00010 -0.00009 1.03489 D42 3.11424 0.00000 0.00001 -0.00012 -0.00011 3.11413 D43 -1.07430 0.00000 0.00001 -0.00011 -0.00010 -1.07439 D44 3.09634 0.00000 -0.00001 0.00008 0.00007 3.09642 D45 -1.09305 0.00000 -0.00001 0.00006 0.00005 -1.09300 D46 1.00464 0.00000 -0.00001 0.00011 0.00010 1.00474 D47 0.99107 0.00000 -0.00001 0.00009 0.00008 0.99115 D48 3.08486 0.00000 -0.00001 0.00007 0.00006 3.08492 D49 -1.10063 0.00000 -0.00001 0.00012 0.00011 -1.10052 D50 -1.10821 0.00000 0.00000 0.00010 0.00010 -1.10811 D51 0.98558 0.00000 -0.00001 0.00008 0.00008 0.98566 D52 3.08328 0.00000 0.00000 0.00013 0.00013 3.08340 D53 1.17718 0.00000 -0.00001 -0.00037 -0.00039 1.17680 D54 -1.95274 0.00000 -0.00002 -0.00042 -0.00044 -1.95317 D55 -3.00537 0.00000 -0.00001 -0.00038 -0.00039 -3.00576 D56 0.14790 0.00000 -0.00002 -0.00042 -0.00044 0.14746 D57 -0.91155 0.00000 -0.00002 -0.00039 -0.00041 -0.91196 D58 2.24171 0.00000 -0.00003 -0.00043 -0.00046 2.24125 D59 -3.12981 0.00000 0.00000 -0.00006 -0.00006 -3.12987 D60 0.01387 0.00000 0.00000 -0.00009 -0.00009 0.01378 D61 0.00067 0.00000 0.00000 -0.00002 -0.00002 0.00065 D62 -3.13884 0.00000 0.00000 -0.00004 -0.00004 -3.13888 D63 3.13091 0.00000 0.00000 0.00005 0.00005 3.13097 D64 -0.01317 0.00000 0.00000 0.00007 0.00008 -0.01309 D65 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D66 3.13972 0.00000 0.00000 0.00003 0.00003 3.13975 D67 -0.00126 0.00000 0.00000 0.00001 0.00001 -0.00125 D68 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14105 D69 3.13827 0.00000 0.00000 0.00004 0.00003 3.13831 D70 -0.00152 0.00000 0.00000 0.00003 0.00003 -0.00149 D71 0.00055 0.00000 0.00000 0.00001 0.00000 0.00055 D72 -3.14020 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D73 3.14034 0.00000 0.00000 0.00001 0.00001 3.14035 D74 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D75 0.00072 0.00000 0.00000 -0.00002 -0.00001 0.00070 D76 -3.14006 0.00000 0.00000 -0.00003 -0.00003 -3.14008 D77 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D78 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D79 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D80 -3.14045 0.00000 0.00000 -0.00001 -0.00001 -3.14046 D81 3.13945 0.00000 0.00000 0.00002 0.00002 3.13947 D82 0.00033 0.00000 0.00000 0.00000 0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-4.736028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5064 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0993 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5454 -DE/DX = 0.0 ! ! R8 R(3,9) 1.926 -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) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8943 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -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) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0963 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0956 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -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) 1.3952 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.7071 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.3139 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.9731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.9286 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8345 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.2088 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.6255 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.9018 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 110.5279 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 107.5227 -DE/DX = 0.0003 ! ! A11 A(4,3,9) 106.2022 -DE/DX = -0.0003 ! ! A12 A(5,3,9) 111.8884 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0053 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4823 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3625 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0196 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1757 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6018 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.909 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.6997 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7654 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3822 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8916 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1766 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2561 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2786 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5141 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4544 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6194 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5024 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7414 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0647 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6946 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.449 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0729 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6503 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5877 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1614 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2477 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6076 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8364 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5559 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9584 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9754 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0661 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6179 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.168 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2141 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.024 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0707 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9053 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5443 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7362 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7193 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.8207 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1593 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.7385 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4949 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8517 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.4951 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 2.3568 -DE/DX = -0.0002 ! ! D2 D(29,1,2,34) -179.6962 -DE/DX = 0.0002 ! ! D3 D(33,1,2,3) -178.5807 -DE/DX = -0.0002 ! ! D4 D(33,1,2,34) -0.6337 -DE/DX = 0.0002 ! ! D5 D(2,1,29,30) 125.5007 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.2755 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.5043 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.5804 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.6434 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.5768 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -20.0001 -DE/DX = 0.001 ! ! D12 D(1,2,3,5) -138.5778 -DE/DX = 0.0005 ! ! D13 D(1,2,3,9) 96.7335 -DE/DX = 0.0005 ! ! D14 D(34,2,3,4) 162.0084 -DE/DX = 0.0005 ! ! D15 D(34,2,3,5) 43.4307 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -81.258 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.9319 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) -179.5897 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -59.3986 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -59.9097 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 60.5687 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) -179.2401 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -176.1533 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.6749 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.5162 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 59.1799 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -61.1237 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) 179.5268 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) 178.0141 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 57.7106 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -61.6389 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -64.9444 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 174.752 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 55.4025 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.9624 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.9046 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.1102 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.542 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.5911 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.6058 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.2996 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.4326 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.5527 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.4074 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.6272 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.5619 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.7841 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.7495 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.0614 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.4958 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.4697 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.6587 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.4476 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.8836 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.1947 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.4741 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.2281 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.4408 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.325 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.7945 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0382 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8423 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3881 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7547 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0358 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.893 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0721 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9692 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8099 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0872 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0314 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.92 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9284 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.023 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.041 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9119 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9924 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0395 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0757 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9343 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8773 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00855694 RMS(Int)= 0.00511943 Iteration 2 RMS(Cart)= 0.00013488 RMS(Int)= 0.00511928 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00511928 Iteration 1 RMS(Cart)= 0.00512985 RMS(Int)= 0.00310069 Iteration 2 RMS(Cart)= 0.00308904 RMS(Int)= 0.00345110 Iteration 3 RMS(Cart)= 0.00186474 RMS(Int)= 0.00394133 Iteration 4 RMS(Cart)= 0.00112731 RMS(Int)= 0.00430686 Iteration 5 RMS(Cart)= 0.00068209 RMS(Int)= 0.00454712 Iteration 6 RMS(Cart)= 0.00041292 RMS(Int)= 0.00469845 Iteration 7 RMS(Cart)= 0.00025005 RMS(Int)= 0.00479203 Iteration 8 RMS(Cart)= 0.00015145 RMS(Int)= 0.00484939 Iteration 9 RMS(Cart)= 0.00009174 RMS(Int)= 0.00488436 Iteration 10 RMS(Cart)= 0.00005557 RMS(Int)= 0.00490564 Iteration 11 RMS(Cart)= 0.00003367 RMS(Int)= 0.00491856 Iteration 12 RMS(Cart)= 0.00002040 RMS(Int)= 0.00492639 Iteration 13 RMS(Cart)= 0.00001236 RMS(Int)= 0.00493115 Iteration 14 RMS(Cart)= 0.00000749 RMS(Int)= 0.00493403 Iteration 15 RMS(Cart)= 0.00000454 RMS(Int)= 0.00493577 Iteration 16 RMS(Cart)= 0.00000275 RMS(Int)= 0.00493683 Iteration 17 RMS(Cart)= 0.00000166 RMS(Int)= 0.00493747 Iteration 18 RMS(Cart)= 0.00000101 RMS(Int)= 0.00493786 Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.00493810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085232 0.458994 -0.085613 2 6 0 0.654900 -0.205314 0.931243 3 6 0 1.779369 0.229621 1.834422 4 1 0 2.289528 1.099025 1.395654 5 6 0 2.804380 -0.906814 2.049057 6 1 0 3.253227 -1.216539 1.097071 7 1 0 3.612707 -0.596485 2.719626 8 1 0 2.331161 -1.794356 2.488213 9 14 0 1.067243 0.880432 3.501457 10 6 0 0.073032 -0.486990 4.355846 11 1 0 -0.327790 -0.145356 5.317483 12 1 0 -0.777877 -0.784451 3.731973 13 1 0 0.672135 -1.385089 4.546277 14 6 0 -0.058923 2.366896 3.177303 15 1 0 -0.510248 2.722956 4.110897 16 1 0 0.486833 3.208114 2.734244 17 1 0 -0.868221 2.096917 2.489893 18 6 0 2.507844 1.420422 4.611134 19 6 0 3.296410 2.536347 4.269561 20 6 0 4.369312 2.943823 5.062763 21 6 0 4.681944 2.240233 6.228007 22 6 0 3.916580 1.131408 6.590260 23 6 0 2.845137 0.729856 5.789138 24 1 0 2.262112 -0.136773 6.092131 25 1 0 4.152579 0.579103 7.496648 26 1 0 5.516424 2.555533 6.849280 27 1 0 4.960218 3.809728 4.774160 28 1 0 3.071031 3.103325 3.367658 29 6 0 0.442959 1.822633 -0.608561 30 1 0 0.650313 1.785340 -1.686614 31 1 0 -0.387954 2.529295 -0.474888 32 1 0 1.320069 2.248814 -0.112961 33 1 0 -0.726379 -0.039553 -0.616873 34 1 0 0.269299 -1.204451 1.145574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341575 0.000000 3 C 2.570846 1.506430 0.000000 4 H 2.731797 2.142192 1.099383 0.000000 5 C 3.716989 2.522275 1.545380 2.171497 0.000000 6 H 3.773903 2.793094 2.192560 2.525808 1.097119 7 H 4.628875 3.478498 2.197081 2.525561 1.095153 8 H 4.092232 2.785509 2.197362 3.093069 1.097509 9 Si 3.742863 2.820438 1.926054 2.444621 2.884676 10 C 4.541100 3.485085 3.127730 4.023808 3.599692 11 H 5.452455 4.495373 4.088085 4.876431 4.590524 12 H 4.106710 3.198802 3.341938 4.291252 3.959765 13 H 5.019910 3.802714 3.344759 4.325877 3.318331 14 C 3.782524 3.488638 3.122594 3.208893 4.493174 15 H 4.805290 4.476889 4.079388 4.224742 5.330400 16 H 3.958603 3.864006 3.369235 3.080550 4.772120 17 H 3.197670 3.170103 3.305476 3.487769 4.764948 18 C 5.371482 4.429223 3.107863 3.238868 3.473931 19 C 5.796085 5.063462 3.681345 3.367350 4.126510 20 C 7.143773 6.386186 4.949432 4.601790 5.134086 21 C 8.010266 7.088969 5.636585 5.511591 5.558127 22 C 7.726490 6.667072 5.291397 5.443554 5.100378 23 C 6.496395 5.410252 4.126243 4.443838 4.082715 24 H 6.577102 5.405793 4.300625 4.856424 4.151321 25 H 8.605139 7.480215 6.149396 6.400266 5.805329 26 H 9.054616 8.141244 6.672650 6.502024 6.510390 27 H 7.655736 7.030244 5.619344 5.088693 5.858293 28 H 5.275658 4.766645 3.503909 2.918350 4.229779 29 C 1.503647 2.555089 3.208090 2.819628 4.482088 30 H 2.154464 3.288753 4.011573 3.557868 5.083594 31 H 2.159071 3.246973 3.913911 3.565600 5.326174 32 H 2.174633 2.748737 2.842604 2.130208 4.103107 33 H 1.090641 2.081363 3.515690 3.800305 4.508390 34 H 2.077679 1.092200 2.193487 3.074064 2.707674 6 7 8 9 10 6 H 0.000000 7 H 1.773803 0.000000 8 H 1.766170 1.769409 0.000000 9 Si 3.867413 3.044985 3.127082 0.000000 10 C 4.611452 3.901090 3.208801 1.894275 0.000000 11 H 5.637641 4.741297 4.218292 2.509244 1.096411 12 H 4.835205 4.509701 3.497565 2.495885 1.096242 13 H 4.311319 3.550425 2.674975 2.525934 1.096253 14 C 5.304593 4.740461 4.848027 1.892855 3.090475 15 H 6.226276 5.472941 5.577886 2.500958 3.271692 16 H 5.469078 4.924051 5.337300 2.518649 4.056428 17 H 5.468572 5.233155 5.037663 2.499824 3.323298 18 C 4.456209 2.977657 3.856528 1.896919 3.103498 19 C 4.914337 3.509556 4.781202 2.881184 4.420200 20 C 5.854995 4.312369 5.764781 4.195107 5.543304 21 C 6.349567 4.636699 5.982486 4.727494 5.673164 22 C 6.010658 4.249677 5.282086 4.209800 4.731245 23 C 5.096125 3.430780 4.187114 2.901218 3.349568 24 H 5.205654 3.661863 3.967439 3.028863 2.815920 25 H 6.707291 4.949082 5.833977 5.056842 5.257746 26 H 7.241444 5.532938 6.934432 5.814559 6.716001 27 H 6.457411 5.044959 6.598731 5.035455 6.520840 28 H 4.883645 3.794991 5.030717 2.995718 4.780677 29 C 4.476979 5.193867 5.122296 4.262595 5.487853 30 H 4.851323 5.819263 5.750535 5.282875 6.481361 31 H 5.455320 5.998392 5.904871 4.543970 5.713708 32 H 4.148487 4.623361 4.912804 3.873036 5.386089 33 H 4.490007 5.501824 4.697813 4.585204 5.056401 34 H 2.984346 3.745082 2.530205 3.245556 3.295317 11 12 13 14 15 11 H 0.000000 12 H 1.767728 0.000000 13 H 1.769618 1.768160 0.000000 14 C 3.311204 3.279564 4.060287 0.000000 15 H 3.117107 3.537953 4.296932 1.096390 0.000000 16 H 4.310741 4.305290 4.941185 1.096266 1.767688 17 H 3.648989 3.138982 4.327329 1.095621 1.774183 18 C 3.315329 4.053437 3.353346 3.088685 3.325012 19 C 4.628660 5.283608 4.726632 3.532705 3.814530 20 C 5.627670 6.493426 5.716236 4.847378 4.976438 21 C 5.622946 6.722242 5.661250 5.639030 5.627968 22 C 4.611373 5.820502 4.586616 5.383246 5.317619 23 C 3.325044 4.432977 3.277138 4.234992 4.248241 24 H 2.703284 3.902738 2.544796 4.489074 4.448518 25 H 5.034611 6.351492 4.967518 6.292034 6.148282 26 H 6.617858 7.777617 6.655785 6.678585 6.621748 27 H 6.625777 7.424175 6.739860 5.461089 5.616670 28 H 5.089964 5.482848 5.223955 3.221053 3.677315 29 C 6.291663 5.208412 6.075718 3.857573 4.898210 30 H 7.330869 6.164789 6.992926 4.949637 5.986414 31 H 6.380355 5.369416 6.454323 3.670576 4.591501 32 H 6.159319 5.327813 5.944205 3.569510 4.627726 33 H 5.948668 4.412481 5.515834 4.542275 5.479962 34 H 4.345460 2.821779 3.429240 4.121914 4.982506 16 17 18 19 20 16 H 0.000000 17 H 1.769361 0.000000 18 C 3.286798 4.044147 0.000000 19 C 3.271420 4.550217 1.408473 0.000000 20 C 4.534919 5.896496 2.447403 1.395107 0.000000 21 C 5.544558 6.693158 2.830738 2.417208 1.396628 22 C 5.562799 6.374915 2.446428 2.782823 2.413102 23 C 4.586474 5.151981 1.406536 2.403367 2.784310 24 H 5.061155 5.269201 2.163006 3.396631 3.871687 25 H 6.559716 7.251192 3.426247 3.870131 3.400393 26 H 6.531169 7.744565 3.917822 3.403496 2.158305 27 H 4.953218 6.490170 3.427754 2.155082 1.087315 28 H 2.662757 4.159452 2.166927 1.088894 2.141110 29 C 3.618815 3.375624 5.627675 5.696283 6.988363 30 H 4.647041 4.454911 6.576109 6.560630 7.792761 31 H 3.394786 3.034391 5.956749 6.007028 7.312249 32 H 3.117870 3.403900 4.941064 4.816129 6.047234 33 H 4.821743 3.773144 6.318526 6.833398 8.192976 34 H 4.694883 3.741681 4.889902 5.737270 7.025856 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418203 1.396793 0.000000 24 H 3.394732 2.143287 1.087551 0.000000 25 H 2.156161 1.087325 2.155857 2.461506 0.000000 26 H 1.087084 2.157481 3.404816 4.290960 2.487053 27 H 2.157411 3.400118 3.871610 4.959002 4.301298 28 H 3.394342 3.871508 3.398228 4.309912 4.958830 29 C 8.054938 8.022895 6.920634 7.214420 9.000114 30 H 8.893941 8.922038 7.862453 8.173205 9.902180 31 H 8.409293 8.390436 7.275224 7.566803 9.378969 32 H 7.177057 7.274863 6.282344 6.714287 8.289584 33 H 9.016638 8.652802 7.374598 7.345153 9.487686 34 H 7.560979 6.957262 5.651475 5.438719 7.654872 26 27 28 29 30 26 H 0.000000 27 H 2.487669 0.000000 28 H 4.289722 2.458918 0.000000 29 C 9.049673 7.302592 4.935307 0.000000 30 H 9.855644 8.025897 5.756963 1.098446 0.000000 31 H 9.407752 7.602299 5.201851 1.098934 1.760609 32 H 8.134881 6.290555 3.988831 1.093879 1.771938 33 H 10.072264 8.730268 6.338335 2.198899 2.523857 34 H 8.614062 7.766167 5.598598 3.502911 4.135856 31 32 33 34 31 H 0.000000 32 H 1.768333 0.000000 33 H 2.594931 3.111029 0.000000 34 H 4.122953 3.822705 2.335505 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0674183 0.3375364 0.3218492 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 976.5149816569 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.004857 0.001327 0.003341 Rot= 1.000000 -0.000084 -0.000231 -0.000011 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) = -796.941750777 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 0.000548168 -0.000248211 -0.000490908 2 6 0.001654683 -0.000952929 -0.000793233 3 6 -0.002194319 0.001057450 0.001606160 4 1 0.001440760 -0.001394836 -0.000708672 5 6 0.000080791 0.001363036 -0.001429966 6 1 0.000095435 -0.000085627 -0.000001618 7 1 -0.000049306 0.000072040 -0.000019231 8 1 -0.000236543 0.000279280 -0.000068494 9 14 -0.000297371 -0.000841830 0.000846845 10 6 -0.000078105 0.000147679 0.000259616 11 1 -0.000057494 -0.000092184 0.000033619 12 1 -0.000006760 -0.000012075 0.000005640 13 1 0.000028606 0.000000504 -0.000002766 14 6 0.000057660 -0.000025385 -0.000138211 15 1 0.000053636 -0.000015722 0.000001150 16 1 -0.000023071 0.000052428 -0.000003615 17 1 0.000023959 -0.000014852 -0.000021104 18 6 -0.000009890 0.000060453 0.000005932 19 6 0.000019697 -0.000022832 0.000033111 20 6 0.000012194 0.000007891 -0.000000507 21 6 -0.000002978 0.000003945 0.000006175 22 6 -0.000003721 -0.000004448 -0.000008820 23 6 0.000008425 -0.000010672 -0.000000235 24 1 -0.000009651 0.000003272 -0.000009411 25 1 0.000000276 0.000000470 0.000001691 26 1 -0.000005293 0.000005395 0.000002876 27 1 -0.000003695 0.000004406 0.000005837 28 1 -0.000006021 0.000028926 0.000010437 29 6 -0.000312871 0.000105687 0.000206201 30 1 -0.000022694 -0.000059002 0.000032029 31 1 0.000046134 0.000048450 -0.000031353 32 1 0.000049919 0.000034974 -0.000090505 33 1 -0.000136318 0.000095097 0.000152344 34 1 -0.000664238 0.000409222 0.000608987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194319 RMS 0.000493621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482676 RMS 0.000265204 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 --- 0.00040 0.00119 0.00134 0.00215 0.00229 Eigenvalues --- 0.00350 0.01207 0.01348 0.01849 0.02048 Eigenvalues --- 0.02053 0.02149 0.02195 0.02312 0.02423 Eigenvalues --- 0.02443 0.02519 0.02613 0.02899 0.03117 Eigenvalues --- 0.03238 0.03583 0.03885 0.03977 0.04440 Eigenvalues --- 0.04755 0.05128 0.05227 0.05400 0.05500 Eigenvalues --- 0.06817 0.06853 0.08191 0.08625 0.11210 Eigenvalues --- 0.11661 0.12369 0.12823 0.13194 0.13232 Eigenvalues --- 0.13339 0.13770 0.14179 0.14292 0.14507 Eigenvalues --- 0.14981 0.15249 0.15592 0.15878 0.15943 Eigenvalues --- 0.15983 0.16082 0.16492 0.16745 0.16821 Eigenvalues --- 0.17103 0.18560 0.19613 0.19710 0.20116 Eigenvalues --- 0.20596 0.21696 0.21824 0.21985 0.23355 Eigenvalues --- 0.27792 0.31772 0.32679 0.33455 0.33773 Eigenvalues --- 0.33841 0.33954 0.34020 0.34093 0.34183 Eigenvalues --- 0.34277 0.34345 0.34456 0.34477 0.34590 Eigenvalues --- 0.34720 0.34859 0.35108 0.35127 0.35141 Eigenvalues --- 0.35156 0.35215 0.35324 0.35562 0.41555 Eigenvalues --- 0.41780 0.45573 0.45837 0.46756 0.60464 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.59263444D-04 EMin= 3.95211574D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02389599 RMS(Int)= 0.00017045 Iteration 2 RMS(Cart)= 0.00034124 RMS(Int)= 0.00003320 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003320 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53521 0.00008 0.00000 -0.00008 -0.00008 2.53513 R2 2.84148 0.00001 0.00000 -0.00033 -0.00033 2.84115 R3 2.06101 -0.00001 0.00000 0.00011 0.00011 2.06113 R4 2.84674 -0.00045 0.00000 -0.00176 -0.00176 2.84498 R5 2.06396 -0.00002 0.00000 0.00015 0.00015 2.06411 R6 2.07753 -0.00015 0.00000 -0.00022 -0.00022 2.07732 R7 2.92034 -0.00148 0.00000 -0.00077 -0.00077 2.91957 R8 3.63971 0.00074 0.00000 0.00073 0.00073 3.64044 R9 2.07326 0.00006 0.00000 -0.00007 -0.00007 2.07319 R10 2.06954 -0.00003 0.00000 0.00018 0.00018 2.06972 R11 2.07399 -0.00015 0.00000 0.00000 0.00000 2.07399 R12 3.57966 0.00016 0.00000 0.00018 0.00018 3.57984 R13 3.57698 -0.00004 0.00000 0.00012 0.00012 3.57710 R14 3.58466 0.00006 0.00000 -0.00026 -0.00026 3.58440 R15 2.07192 0.00003 0.00000 0.00002 0.00002 2.07194 R16 2.07160 0.00000 0.00000 -0.00003 -0.00003 2.07157 R17 2.07162 0.00001 0.00000 -0.00005 -0.00005 2.07157 R18 2.07188 -0.00003 0.00000 -0.00011 -0.00011 2.07177 R19 2.07164 0.00003 0.00000 0.00012 0.00012 2.07176 R20 2.07042 0.00000 0.00000 0.00017 0.00017 2.07060 R21 2.66163 0.00002 0.00000 -0.00006 -0.00006 2.66157 R22 2.65797 -0.00001 0.00000 0.00002 0.00002 2.65799 R23 2.63637 0.00001 0.00000 0.00008 0.00008 2.63645 R24 2.05771 0.00001 0.00000 0.00000 0.00000 2.05771 R25 2.63924 -0.00001 0.00000 -0.00007 -0.00007 2.63918 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00000 0.00005 0.00005 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63956 0.00000 0.00000 -0.00007 -0.00007 2.63948 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05517 0.00000 0.00000 0.00002 0.00002 2.05519 R32 2.07576 -0.00003 0.00000 -0.00013 -0.00013 2.07563 R33 2.07668 -0.00001 0.00000 0.00002 0.00002 2.07671 R34 2.06713 0.00001 0.00000 0.00015 0.00015 2.06729 A1 2.22894 0.00028 0.00000 0.00141 0.00140 2.23034 A2 2.04749 -0.00015 0.00000 -0.00039 -0.00040 2.04709 A3 2.00665 -0.00013 0.00000 -0.00091 -0.00092 2.00572 A4 2.25033 0.00019 0.00000 0.00053 0.00045 2.25078 A5 2.03958 -0.00012 0.00000 -0.00070 -0.00079 2.03880 A6 1.99325 -0.00007 0.00000 0.00034 0.00026 1.99350 A7 1.91285 0.00022 0.00000 0.00118 0.00085 1.91369 A8 1.94556 -0.00048 0.00000 -0.00850 -0.00856 1.93700 A9 1.91824 0.00032 0.00000 0.00692 0.00690 1.92513 A10 1.90624 -0.00108 0.00000 -0.02268 -0.02274 1.88350 A11 1.82326 0.00081 0.00000 0.02110 0.02110 1.84436 A12 1.95358 0.00028 0.00000 0.00347 0.00354 1.95712 A13 1.93739 0.00027 0.00000 -0.00023 -0.00023 1.93716 A14 1.94574 -0.00006 0.00000 0.00001 0.00001 1.94575 A15 1.94365 -0.00052 0.00000 -0.00016 -0.00016 1.94349 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0.00020 0.00020 2.09000 A54 2.07204 0.00001 0.00000 -0.00019 -0.00019 2.07185 A55 1.93419 -0.00016 0.00000 -0.00046 -0.00046 1.93373 A56 1.94012 0.00012 0.00000 -0.00020 -0.00020 1.93991 A57 1.96765 0.00011 0.00000 0.00107 0.00107 1.96872 A58 1.85870 -0.00001 0.00000 -0.00005 -0.00005 1.85865 A59 1.88233 -0.00003 0.00000 -0.00073 -0.00073 1.88160 A60 1.87615 -0.00005 0.00000 0.00032 0.00032 1.87647 D1 0.01896 0.00014 0.00000 0.00612 0.00611 0.02506 D2 -3.11398 -0.00025 0.00000 -0.01941 -0.01940 -3.13338 D3 -3.13904 0.00032 0.00000 0.01450 0.01449 -3.12455 D4 0.01121 -0.00007 0.00000 -0.01103 -0.01102 0.00019 D5 2.19055 0.00010 0.00000 0.01849 0.01849 2.20904 D6 -2.02921 0.00007 0.00000 0.01800 0.01800 -2.01121 D7 0.07881 0.00017 0.00000 0.01902 0.01902 0.09783 D8 -0.93496 -0.00007 0.00000 0.01027 0.01027 -0.92469 D9 1.12846 -0.00010 0.00000 0.00979 0.00979 1.13825 D10 -3.04670 0.00000 0.00000 0.01080 0.01080 -3.03590 D11 -0.26180 -0.00080 0.00000 0.00000 0.00000 -0.26181 D12 -2.37424 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0.00251 0.00254 0.99608 D31 -1.08950 0.00051 0.00000 0.00360 0.00363 -1.08588 D32 -1.12946 -0.00015 0.00000 -0.01006 -0.01005 -1.13951 D33 3.05404 -0.00020 0.00000 -0.01022 -0.01021 3.04383 D34 0.97099 -0.00016 0.00000 -0.00913 -0.00912 0.96187 D35 3.12341 0.00006 0.00000 -0.00175 -0.00175 3.12167 D36 -1.08053 0.00008 0.00000 -0.00174 -0.00174 -1.08227 D37 1.01414 0.00006 0.00000 -0.00106 -0.00106 1.01308 D38 -1.05672 -0.00006 0.00000 -0.00707 -0.00707 -1.06378 D39 1.02253 -0.00004 0.00000 -0.00706 -0.00706 1.01547 D40 3.11719 -0.00007 0.00000 -0.00638 -0.00638 3.11081 D41 1.03489 -0.00001 0.00000 -0.00449 -0.00449 1.03040 D42 3.11413 0.00001 0.00000 -0.00448 -0.00448 3.10965 D43 -1.07439 -0.00002 0.00000 -0.00380 -0.00380 -1.07820 D44 3.09642 0.00013 0.00000 -0.00521 -0.00521 3.09121 D45 -1.09300 0.00011 0.00000 -0.00490 -0.00490 -1.09790 D46 1.00474 0.00012 0.00000 -0.00655 -0.00655 0.99819 D47 0.99115 -0.00011 0.00000 -0.00545 -0.00545 0.98570 D48 3.08492 -0.00012 0.00000 -0.00514 -0.00514 3.07978 D49 -1.10052 -0.00011 0.00000 -0.00680 -0.00679 -1.10732 D50 -1.10811 0.00000 0.00000 -0.00628 -0.00628 -1.11438 D51 0.98566 -0.00001 0.00000 -0.00596 -0.00597 0.97969 D52 3.08340 -0.00001 0.00000 -0.00762 -0.00762 3.07578 D53 1.17680 -0.00018 0.00000 -0.01067 -0.01067 1.16613 D54 -1.95317 -0.00017 0.00000 -0.01078 -0.01078 -1.96395 D55 -3.00576 0.00010 0.00000 -0.00747 -0.00747 -3.01322 D56 0.14746 0.00011 0.00000 -0.00758 -0.00758 0.13988 D57 -0.91196 0.00009 0.00000 -0.00442 -0.00442 -0.91638 D58 2.24125 0.00010 0.00000 -0.00453 -0.00453 2.23672 D59 -3.12987 0.00002 0.00000 -0.00017 -0.00017 -3.13005 D60 0.01378 0.00002 0.00000 -0.00066 -0.00066 0.01312 D61 0.00065 0.00000 0.00000 -0.00007 -0.00007 0.00058 D62 -3.13888 0.00001 0.00000 -0.00056 -0.00056 -3.13944 D63 3.13097 -0.00001 0.00000 0.00009 0.00009 3.13106 D64 -0.01309 -0.00001 0.00000 0.00051 0.00051 -0.01258 D65 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D66 3.13975 0.00000 0.00000 0.00040 0.00040 3.14016 D67 -0.00125 0.00000 0.00000 0.00003 0.00003 -0.00122 D68 -3.14105 0.00000 0.00000 -0.00007 -0.00007 -3.14112 D69 3.13831 -0.00001 0.00000 0.00051 0.00051 3.13882 D70 -0.00149 0.00000 0.00000 0.00041 0.00041 -0.00108 D71 0.00055 0.00000 0.00000 0.00010 0.00010 0.00065 D72 -3.14021 0.00000 0.00000 -0.00023 -0.00023 -3.14043 D73 3.14035 0.00000 0.00000 0.00020 0.00020 3.14055 D74 -0.00041 0.00000 0.00000 -0.00013 -0.00013 -0.00053 D75 0.00070 0.00000 0.00000 -0.00019 -0.00019 0.00051 D76 -3.14008 0.00000 0.00000 -0.00037 -0.00037 -3.14046 D77 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14158 D78 0.00068 0.00000 0.00000 -0.00005 -0.00005 0.00063 D79 -0.00131 0.00000 0.00000 0.00015 0.00015 -0.00116 D80 -3.14046 0.00000 0.00000 -0.00027 -0.00027 -3.14073 D81 3.13947 0.00000 0.00000 0.00033 0.00033 3.13981 D82 0.00032 0.00000 0.00000 -0.00009 -0.00008 0.00024 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.114284 0.001800 NO RMS Displacement 0.023819 0.001200 NO Predicted change in Energy=-1.315569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084969 0.447998 -0.095587 2 6 0 0.648106 -0.198603 0.936153 3 6 0 1.767925 0.249930 1.836900 4 1 0 2.282803 1.110225 1.386142 5 6 0 2.806618 -0.877107 2.031425 6 1 0 3.243610 -1.178801 1.071420 7 1 0 3.622044 -0.561608 2.691055 8 1 0 2.348500 -1.770697 2.474309 9 14 0 1.063435 0.885079 3.513636 10 6 0 0.074680 -0.488553 4.364597 11 1 0 -0.318917 -0.153962 5.331691 12 1 0 -0.781300 -0.781956 3.745783 13 1 0 0.675669 -1.387647 4.543931 14 6 0 -0.064096 2.372000 3.196016 15 1 0 -0.520103 2.723003 4.129184 16 1 0 0.483892 3.215545 2.760039 17 1 0 -0.869861 2.105025 2.503158 18 6 0 2.506815 1.419677 4.622075 19 6 0 3.299084 2.533003 4.280726 20 6 0 4.373907 2.936173 5.073598 21 6 0 4.684738 2.230738 6.238165 22 6 0 3.915749 1.124280 6.600080 23 6 0 2.842392 0.727102 5.799407 24 1 0 2.256829 -0.137912 6.102155 25 1 0 4.150512 0.570312 7.505769 26 1 0 5.520817 2.542554 6.859049 27 1 0 4.967784 3.800118 4.785222 28 1 0 3.075446 3.101052 3.379065 29 6 0 0.451086 1.797778 -0.647382 30 1 0 0.641505 1.738904 -1.727525 31 1 0 -0.369454 2.516524 -0.513958 32 1 0 1.340958 2.222341 -0.173438 33 1 0 -0.734049 -0.053219 -0.612906 34 1 0 0.242491 -1.182653 1.181506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341531 0.000000 3 C 2.570229 1.505497 0.000000 4 H 2.732131 2.141904 1.099268 0.000000 5 C 3.699657 2.513794 1.544971 2.154126 0.000000 6 H 3.739705 2.777719 2.192003 2.502366 1.097083 7 H 4.614713 3.472140 2.196800 2.508264 1.095249 8 H 4.080508 2.780062 2.196882 3.080282 1.097507 9 Si 3.764960 2.826708 1.926438 2.462475 2.888068 10 C 4.557464 3.488139 3.130765 4.037709 3.613606 11 H 5.475475 4.500876 4.090429 4.892288 4.602572 12 H 4.125449 3.205858 3.347712 4.305460 3.977591 13 H 5.024306 3.798769 3.347043 4.335190 3.333808 14 C 3.815580 3.496028 3.115555 3.221127 4.489317 15 H 4.836367 4.482850 4.075013 4.240474 5.331835 16 H 3.996630 3.874265 3.360923 3.091286 4.761905 17 H 3.226595 3.172764 3.292901 3.489505 4.757325 18 C 5.391274 4.433920 3.109898 3.258406 3.475135 19 C 5.816347 5.067102 3.678200 3.381677 4.114697 20 C 7.162854 6.389590 4.948056 4.615640 5.123702 21 C 8.028228 7.092773 5.639373 5.528740 5.557220 22 C 7.743654 6.671399 5.297690 5.463685 5.109631 23 C 6.514003 5.415077 4.133235 4.465068 4.095419 24 H 6.593350 5.411030 4.310667 4.878452 4.173669 25 H 8.621150 7.484513 6.157552 6.421034 5.819752 26 H 9.072076 8.144811 6.675500 6.518359 6.508987 27 H 7.674691 7.033116 5.615651 5.098862 5.842129 28 H 5.296683 4.769436 3.495251 2.926332 4.208819 29 C 1.503471 2.555765 3.209604 2.821903 4.458649 30 H 2.153925 3.293806 4.023803 3.575475 5.065662 31 H 2.158780 3.241938 3.902867 3.552820 5.299353 32 H 2.175284 2.751764 2.848538 2.134518 4.076293 33 H 1.090701 2.081123 3.514729 3.801472 4.495286 34 H 2.077210 1.092280 2.192894 3.076043 2.718541 6 7 8 9 10 6 H 0.000000 7 H 1.774079 0.000000 8 H 1.766256 1.769403 0.000000 9 Si 3.870036 3.052216 3.128057 0.000000 10 C 4.622074 3.922992 3.222939 1.894370 0.000000 11 H 5.647283 4.761335 4.230081 2.509149 1.096423 12 H 4.848670 4.533259 3.519929 2.497187 1.096229 13 H 4.323918 3.577235 2.688573 2.525303 1.096229 14 C 5.297453 4.738002 4.848032 1.892919 3.093155 15 H 6.224109 5.478528 5.582189 2.502890 3.274642 16 H 5.456900 4.911176 5.331137 2.516913 4.057389 17 H 5.454725 5.227183 5.037847 2.499393 3.329228 18 C 4.461178 2.982962 3.849214 1.896782 3.102083 19 C 4.907159 3.493992 4.763254 2.881356 4.419685 20 C 5.850471 4.298405 5.745712 4.195199 5.542092 21 C 6.355868 4.637726 5.969598 4.727335 5.670753 22 C 6.026776 4.267195 5.278176 4.209400 4.727835 23 C 5.113443 3.454053 4.187983 2.900758 3.346151 24 H 5.231202 3.698504 3.979404 3.028388 2.811375 25 H 6.729243 4.974133 5.834652 5.056309 5.253624 26 H 7.247814 5.532932 6.920525 5.814402 6.713442 27 H 6.446296 5.022072 6.575329 5.035706 6.520130 28 H 4.865249 3.766591 5.008091 2.996137 4.781332 29 C 4.428599 5.173668 5.106775 4.303726 5.521678 30 H 4.808122 5.805154 5.734679 5.326989 6.511283 31 H 5.405837 5.973195 5.890439 4.575619 5.747003 32 H 4.091152 4.599896 4.895923 3.931895 5.435639 33 H 4.463816 5.490916 4.688575 4.597792 5.061531 34 H 3.003140 3.753107 2.540159 3.223087 3.262208 11 12 13 14 15 11 H 0.000000 12 H 1.767280 0.000000 13 H 1.769675 1.768237 0.000000 14 C 3.317609 3.280864 4.061905 0.000000 15 H 3.124648 3.535528 4.301085 1.096334 0.000000 16 H 4.314102 4.307252 4.940489 1.096328 1.767813 17 H 3.661579 3.144300 4.330378 1.095712 1.774313 18 C 3.311293 4.052996 3.352651 3.090331 3.332242 19 C 4.627552 5.284378 4.724731 3.537442 3.826912 20 C 5.624780 6.493361 5.714274 4.851750 4.988857 21 C 5.616498 6.720555 5.660015 5.641458 5.637420 22 C 4.601642 5.817475 4.586463 5.383643 5.323347 23 C 3.314952 4.430098 3.277662 4.234502 4.252016 24 H 2.688558 3.898398 2.547541 4.486869 4.448460 25 H 5.022647 6.347353 4.967959 6.291500 6.152240 26 H 6.611090 7.775697 6.654450 6.681178 6.631549 27 H 6.624394 7.424810 6.737461 5.466709 5.630939 28 H 5.092109 5.485137 5.221519 3.228273 3.692367 29 C 6.336522 5.241536 6.094842 3.920058 4.961334 30 H 7.371424 6.191625 7.007685 5.013975 6.051350 31 H 6.426948 5.403238 6.474339 3.725324 4.650172 32 H 6.221612 5.374949 5.977306 3.653737 4.714527 33 H 5.959926 4.419441 5.510079 4.564911 5.499145 34 H 4.312473 2.790022 3.396405 4.097292 4.952222 16 17 18 19 20 16 H 0.000000 17 H 1.769714 0.000000 18 C 3.283983 4.044929 0.000000 19 C 3.271645 4.552254 1.408440 0.000000 20 C 4.534625 5.898735 2.447379 1.395148 0.000000 21 C 5.542050 6.694748 2.830709 2.417223 1.396593 22 C 5.558502 6.375632 2.446396 2.782836 2.413091 23 C 4.581772 5.152160 1.406550 2.403381 2.784301 24 H 5.055564 5.268751 2.163148 3.396717 3.871685 25 H 6.554642 7.251593 3.426201 3.870141 3.400391 26 H 6.528814 7.746352 3.917794 3.403518 2.158280 27 H 4.954633 6.493016 3.427752 2.155147 1.087315 28 H 2.666919 4.162299 2.166897 1.088893 2.141175 29 C 3.690753 3.430045 5.668877 5.739155 7.029515 30 H 4.726896 4.507433 6.625610 6.617583 7.849813 31 H 3.454835 3.085892 5.987891 6.037172 7.341415 32 H 3.213456 3.473564 5.000044 4.875484 6.102436 33 H 4.852314 3.792930 6.330691 6.848528 8.207558 34 H 4.679122 3.713882 4.872043 5.723113 7.012967 21 22 23 24 25 21 C 0.000000 22 C 1.395197 0.000000 23 C 2.418195 1.396754 0.000000 24 H 3.394663 2.143145 1.087561 0.000000 25 H 2.156208 1.087322 2.155791 2.461249 0.000000 26 H 1.087085 2.157500 3.404800 4.290850 2.487111 27 H 2.157340 3.400088 3.871601 4.958999 4.301275 28 H 3.394367 3.871521 3.398237 4.310017 4.958841 29 C 8.094568 8.061215 6.958863 7.250093 9.036941 30 H 8.946611 8.969249 7.907108 8.211918 9.946480 31 H 8.439058 8.420857 7.305927 7.597127 9.409243 32 H 7.231154 7.329108 6.337580 6.767029 8.342243 33 H 9.028670 8.662233 7.383602 7.351501 9.495294 34 H 7.546827 6.940872 5.633086 5.418655 7.638182 26 27 28 29 30 26 H 0.000000 27 H 2.487584 0.000000 28 H 4.289761 2.459047 0.000000 29 C 9.088640 7.343236 4.979765 0.000000 30 H 9.908723 8.085862 5.818658 1.098378 0.000000 31 H 9.437013 7.629878 5.231122 1.098946 1.760533 32 H 8.187163 6.342835 4.049797 1.093960 1.771477 33 H 10.084220 8.746364 6.355904 2.198164 2.519173 34 H 8.600720 7.755203 5.586146 3.503043 4.142121 31 32 33 34 31 H 0.000000 32 H 1.768617 0.000000 33 H 2.597364 3.110781 0.000000 34 H 4.114970 3.825766 2.334344 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0691546 0.3358711 0.3203766 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.7040929376 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000764 0.004170 0.002974 Rot= 1.000000 -0.000227 0.000207 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) = -796.941885658 A.U. after 10 cycles NFock= 10 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 0.000295733 -0.000234832 -0.000246163 2 6 -0.000621171 0.000343095 0.000393631 3 6 0.000582980 -0.000399591 -0.000255618 4 1 -0.000296610 0.000241474 0.000163880 5 6 0.000085857 0.000073314 -0.000008539 6 1 0.000002446 -0.000002307 0.000005523 7 1 -0.000007290 0.000014711 0.000013465 8 1 -0.000022105 -0.000015246 -0.000004701 9 14 -0.000070765 -0.000086263 -0.000066874 10 6 -0.000034124 0.000058593 -0.000005203 11 1 0.000015990 -0.000020018 0.000004737 12 1 0.000019293 -0.000016581 -0.000023182 13 1 0.000013240 -0.000034343 0.000015553 14 6 0.000003304 -0.000073511 0.000091470 15 1 0.000016716 0.000018629 0.000010243 16 1 -0.000064048 0.000025285 -0.000028145 17 1 0.000042696 0.000019840 -0.000027721 18 6 -0.000001660 -0.000029076 -0.000011852 19 6 0.000039818 0.000007535 0.000002579 20 6 -0.000027226 0.000016801 -0.000023500 21 6 -0.000003439 -0.000038831 0.000023913 22 6 0.000020304 0.000028023 0.000005623 23 6 0.000005922 -0.000023151 -0.000009828 24 1 -0.000005784 0.000018695 -0.000013866 25 1 -0.000000164 0.000007649 0.000005542 26 1 -0.000008435 0.000007162 0.000004846 27 1 -0.000010753 0.000003477 -0.000002664 28 1 -0.000015916 0.000018507 0.000013003 29 6 0.000038548 0.000042469 -0.000048187 30 1 -0.000012925 0.000011510 0.000010144 31 1 -0.000008294 0.000016674 -0.000027982 32 1 0.000016759 -0.000031615 0.000016951 33 1 0.000022700 -0.000011766 0.000006082 34 1 -0.000011598 0.000043688 0.000016837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621171 RMS 0.000128470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376206 RMS 0.000053381 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= -1.35D-04 DEPred=-1.32D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.3487D-01 3.6382D-01 Trust test= 1.03D+00 RLast= 1.21D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00119 0.00134 0.00216 0.00229 Eigenvalues --- 0.00350 0.01208 0.01304 0.01865 0.02049 Eigenvalues --- 0.02053 0.02148 0.02195 0.02311 0.02423 Eigenvalues --- 0.02443 0.02519 0.02606 0.02894 0.03108 Eigenvalues --- 0.03237 0.03572 0.03849 0.03980 0.04443 Eigenvalues --- 0.04751 0.05126 0.05224 0.05397 0.05499 Eigenvalues --- 0.06813 0.06856 0.08189 0.08620 0.11210 Eigenvalues --- 0.11674 0.12370 0.12828 0.13205 0.13229 Eigenvalues --- 0.13341 0.13765 0.14186 0.14291 0.14516 Eigenvalues --- 0.14979 0.15260 0.15596 0.15878 0.15926 Eigenvalues --- 0.15984 0.16075 0.16495 0.16721 0.16827 Eigenvalues --- 0.17133 0.18560 0.19613 0.19736 0.20118 Eigenvalues --- 0.20655 0.21723 0.21840 0.21987 0.23355 Eigenvalues --- 0.27745 0.31815 0.32684 0.33459 0.33772 Eigenvalues --- 0.33842 0.33952 0.34021 0.34093 0.34183 Eigenvalues --- 0.34287 0.34345 0.34458 0.34480 0.34591 Eigenvalues --- 0.34720 0.34857 0.35108 0.35127 0.35141 Eigenvalues --- 0.35156 0.35215 0.35324 0.35563 0.41556 Eigenvalues --- 0.41780 0.45574 0.45837 0.46756 0.60465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.98831389D-06 EMin= 3.95519195D-04 Quartic linear search produced a step of 0.03779. Iteration 1 RMS(Cart)= 0.00720674 RMS(Int)= 0.00001273 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53513 -0.00002 0.00000 -0.00007 -0.00008 2.53505 R2 2.84115 0.00006 -0.00001 0.00019 0.00018 2.84133 R3 2.06113 -0.00001 0.00000 -0.00005 -0.00004 2.06108 R4 2.84498 0.00009 -0.00007 0.00036 0.00029 2.84527 R5 2.06411 -0.00003 0.00001 -0.00007 -0.00006 2.06405 R6 2.07732 -0.00002 -0.00001 -0.00004 -0.00005 2.07726 R7 2.91957 -0.00001 -0.00003 0.00011 0.00008 2.91966 R8 3.64044 -0.00006 0.00003 -0.00043 -0.00041 3.64004 R9 2.07319 0.00000 0.00000 -0.00003 -0.00003 2.07315 R10 2.06972 0.00000 0.00001 0.00001 0.00002 2.06974 R11 2.07399 0.00002 0.00000 0.00004 0.00004 2.07403 R12 3.57984 -0.00001 0.00001 0.00000 0.00001 3.57985 R13 3.57710 -0.00001 0.00000 -0.00008 -0.00007 3.57703 R14 3.58440 0.00001 -0.00001 0.00008 0.00007 3.58447 R15 2.07194 0.00000 0.00000 -0.00002 -0.00001 2.07192 R16 2.07157 0.00000 0.00000 0.00005 0.00005 2.07162 R17 2.07157 0.00003 0.00000 0.00010 0.00009 2.07167 R18 2.07177 0.00001 0.00000 0.00001 0.00000 2.07178 R19 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R20 2.07060 -0.00002 0.00001 -0.00003 -0.00002 2.07057 R21 2.66157 0.00002 0.00000 0.00004 0.00004 2.66160 R22 2.65799 -0.00001 0.00000 -0.00004 -0.00004 2.65795 R23 2.63645 -0.00003 0.00000 -0.00007 -0.00006 2.63638 R24 2.05771 0.00000 0.00000 -0.00001 -0.00001 2.05770 R25 2.63918 0.00002 0.00000 0.00007 0.00006 2.63924 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63654 -0.00002 0.00000 -0.00006 -0.00006 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63948 0.00002 0.00000 0.00005 0.00005 2.63953 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05519 -0.00002 0.00000 -0.00005 -0.00005 2.05514 R32 2.07563 -0.00001 0.00000 -0.00004 -0.00004 2.07559 R33 2.07671 0.00001 0.00000 0.00003 0.00003 2.07674 R34 2.06729 0.00001 0.00001 0.00001 0.00002 2.06731 A1 2.23034 -0.00003 0.00005 -0.00031 -0.00026 2.23008 A2 2.04709 0.00000 -0.00002 0.00006 0.00004 2.04714 A3 2.00572 0.00003 -0.00003 0.00025 0.00021 2.00593 A4 2.25078 -0.00003 0.00002 -0.00028 -0.00027 2.25051 A5 2.03880 0.00002 -0.00003 0.00022 0.00019 2.03898 A6 1.99350 0.00001 0.00001 0.00005 0.00006 1.99356 A7 1.91369 -0.00006 0.00003 -0.00042 -0.00040 1.91330 A8 1.93700 0.00012 -0.00032 0.00024 -0.00009 1.93691 A9 1.92513 -0.00001 0.00026 0.00034 0.00060 1.92573 A10 1.88350 0.00010 -0.00086 -0.00012 -0.00098 1.88252 A11 1.84436 -0.00005 0.00080 0.00058 0.00137 1.84573 A12 1.95712 -0.00011 0.00013 -0.00063 -0.00049 1.95663 A13 1.93716 0.00002 -0.00001 0.00003 0.00003 1.93719 A14 1.94575 -0.00002 0.00000 0.00000 0.00000 1.94575 A15 1.94349 -0.00003 -0.00001 -0.00013 -0.00014 1.94335 A16 1.88565 0.00001 0.00001 0.00007 0.00008 1.88573 A17 1.87075 0.00000 0.00001 -0.00008 -0.00008 1.87068 A18 1.87788 0.00002 0.00000 0.00012 0.00011 1.87799 A19 1.92067 0.00000 0.00009 -0.00028 -0.00019 1.92049 A20 1.90792 0.00007 -0.00025 0.00114 0.00089 1.90880 A21 1.89999 -0.00008 0.00006 -0.00083 -0.00076 1.89922 A22 1.91141 -0.00004 0.00009 -0.00044 -0.00035 1.91106 A23 1.91670 0.00004 -0.00005 0.00015 0.00010 1.91680 A24 1.90703 0.00000 0.00006 0.00026 0.00032 1.90735 A25 1.94154 0.00001 -0.00001 -0.00003 -0.00004 1.94150 A26 1.92629 -0.00002 0.00006 0.00000 0.00006 1.92635 A27 1.96282 0.00002 -0.00003 0.00027 0.00024 1.96305 A28 1.87473 0.00002 -0.00003 0.00018 0.00015 1.87489 A29 1.87843 -0.00002 0.00000 -0.00018 -0.00018 1.87825 A30 1.87645 -0.00001 0.00001 -0.00026 -0.00025 1.87619 A31 1.93524 0.00000 0.00009 0.00001 0.00010 1.93534 A32 1.95346 0.00009 -0.00009 0.00092 0.00083 1.95429 A33 1.93130 -0.00001 -0.00003 -0.00046 -0.00048 1.93081 A34 1.87554 -0.00004 0.00001 -0.00009 -0.00008 1.87546 A35 1.88637 0.00002 0.00001 0.00030 0.00030 1.88667 A36 1.87925 -0.00006 0.00001 -0.00070 -0.00069 1.87856 A37 2.10507 -0.00002 0.00002 -0.00001 0.00001 2.10507 A38 2.13166 0.00002 -0.00002 0.00002 0.00000 2.13166 A39 2.04640 -0.00001 0.00000 -0.00002 -0.00001 2.04639 A40 2.12240 0.00001 0.00000 0.00001 0.00001 2.12241 A41 2.09154 0.00000 0.00000 -0.00002 -0.00002 2.09152 A42 2.06924 -0.00001 0.00000 0.00000 0.00001 2.06925 A43 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A44 2.09402 -0.00001 0.00000 0.00000 0.00000 2.09402 A45 2.09548 0.00001 0.00000 0.00001 0.00000 2.09549 A46 2.08772 0.00000 0.00000 0.00001 0.00001 2.08773 A47 2.09734 0.00000 0.00000 -0.00004 -0.00004 2.09730 A48 2.09812 0.00000 0.00000 0.00003 0.00003 2.09816 A49 2.09482 0.00000 0.00000 -0.00002 -0.00002 2.09480 A50 2.09567 -0.00001 0.00000 -0.00004 -0.00003 2.09564 A51 2.09269 0.00001 0.00000 0.00005 0.00005 2.09275 A52 2.12133 0.00000 0.00000 0.00002 0.00002 2.12135 A53 2.09000 -0.00002 0.00001 -0.00014 -0.00014 2.08986 A54 2.07185 0.00002 -0.00001 0.00012 0.00012 2.07197 A55 1.93373 0.00001 -0.00002 0.00001 -0.00001 1.93372 A56 1.93991 0.00004 -0.00001 0.00031 0.00030 1.94021 A57 1.96872 -0.00006 0.00004 -0.00043 -0.00039 1.96833 A58 1.85865 -0.00003 0.00000 -0.00009 -0.00010 1.85856 A59 1.88160 0.00002 -0.00003 0.00004 0.00002 1.88162 A60 1.87647 0.00002 0.00001 0.00018 0.00020 1.87667 D1 0.02506 -0.00005 0.00023 0.00150 0.00173 0.02679 D2 -3.13338 0.00013 -0.00073 0.00073 0.00000 -3.13338 D3 -3.12455 -0.00008 0.00055 0.00019 0.00073 -3.12382 D4 0.00019 0.00010 -0.00042 -0.00058 -0.00100 -0.00081 D5 2.20904 -0.00002 0.00070 -0.00003 0.00067 2.20971 D6 -2.01121 -0.00002 0.00068 0.00006 0.00074 -2.01047 D7 0.09783 0.00000 0.00072 0.00021 0.00093 0.09876 D8 -0.92469 0.00001 0.00039 0.00126 0.00165 -0.92304 D9 1.13825 0.00001 0.00037 0.00134 0.00171 1.13996 D10 -3.03590 0.00002 0.00041 0.00150 0.00191 -3.03399 D11 -0.26181 0.00038 0.00000 0.00000 0.00000 -0.26180 D12 -2.34098 0.00021 0.00126 0.00026 0.00152 -2.33945 D13 1.76229 0.00028 0.00113 0.00065 0.00178 1.76407 D14 2.89627 0.00020 0.00094 0.00075 0.00169 2.89797 D15 0.81710 0.00003 0.00220 0.00101 0.00321 0.82032 D16 -1.36281 0.00010 0.00207 0.00140 0.00347 -1.35934 D17 1.04507 0.00002 -0.00042 0.00157 0.00115 1.04623 D18 -3.13508 0.00003 -0.00041 0.00168 0.00127 -3.13381 D19 -1.03760 0.00003 -0.00042 0.00174 0.00132 -1.03628 D20 -1.05214 -0.00004 0.00030 0.00201 0.00231 -1.04983 D21 1.05089 -0.00003 0.00031 0.00212 0.00243 1.05332 D22 -3.13482 -0.00004 0.00030 0.00218 0.00248 -3.13234 D23 -3.07634 0.00001 -0.00022 0.00173 0.00151 -3.07483 D24 -0.97331 0.00003 -0.00021 0.00184 0.00163 -0.97168 D25 1.12416 0.00002 -0.00022 0.00190 0.00168 1.12584 D26 1.02887 0.00006 -0.00051 0.00402 0.00351 1.03238 D27 -1.07098 0.00006 -0.00052 0.00402 0.00350 -1.06748 D28 3.13025 0.00006 -0.00048 0.00352 0.00304 3.13330 D29 3.09593 -0.00004 0.00010 0.00403 0.00414 3.10006 D30 0.99608 -0.00004 0.00010 0.00403 0.00413 1.00021 D31 -1.08588 -0.00004 0.00014 0.00353 0.00367 -1.08220 D32 -1.13951 -0.00001 -0.00038 0.00391 0.00353 -1.13598 D33 3.04383 0.00000 -0.00039 0.00391 0.00352 3.04735 D34 0.96187 0.00000 -0.00034 0.00341 0.00307 0.96494 D35 3.12167 -0.00005 -0.00007 0.00147 0.00140 3.12307 D36 -1.08227 -0.00003 -0.00007 0.00168 0.00161 -1.08065 D37 1.01308 -0.00004 -0.00004 0.00153 0.00149 1.01457 D38 -1.06378 0.00002 -0.00027 0.00243 0.00216 -1.06162 D39 1.01547 0.00003 -0.00027 0.00264 0.00237 1.01784 D40 3.11081 0.00002 -0.00024 0.00249 0.00225 3.11306 D41 1.03040 0.00002 -0.00017 0.00257 0.00240 1.03279 D42 3.10965 0.00003 -0.00017 0.00278 0.00261 3.11225 D43 -1.07820 0.00002 -0.00014 0.00263 0.00249 -1.07571 D44 3.09121 0.00003 -0.00020 0.00099 0.00080 3.09200 D45 -1.09790 0.00004 -0.00019 0.00151 0.00132 -1.09658 D46 0.99819 0.00001 -0.00025 0.00092 0.00067 0.99886 D47 0.98570 0.00001 -0.00021 0.00090 0.00069 0.98639 D48 3.07978 0.00001 -0.00019 0.00141 0.00122 3.08099 D49 -1.10732 -0.00001 -0.00026 0.00082 0.00056 -1.10675 D50 -1.11438 -0.00002 -0.00024 0.00082 0.00059 -1.11380 D51 0.97969 -0.00001 -0.00023 0.00134 0.00111 0.98080 D52 3.07578 -0.00004 -0.00029 0.00075 0.00046 3.07624 D53 1.16613 0.00002 -0.00040 0.00756 0.00716 1.17329 D54 -1.96395 0.00003 -0.00041 0.00840 0.00799 -1.95596 D55 -3.01322 0.00000 -0.00028 0.00681 0.00652 -3.00670 D56 0.13988 0.00001 -0.00029 0.00764 0.00735 0.14723 D57 -0.91638 -0.00002 -0.00017 0.00652 0.00635 -0.91003 D58 2.23672 -0.00002 -0.00017 0.00735 0.00718 2.24390 D59 -3.13005 0.00001 -0.00001 0.00096 0.00096 -3.12909 D60 0.01312 0.00001 -0.00003 0.00129 0.00127 0.01438 D61 0.00058 0.00000 0.00000 0.00017 0.00017 0.00075 D62 -3.13944 0.00001 -0.00002 0.00050 0.00048 -3.13896 D63 3.13106 0.00000 0.00000 -0.00087 -0.00087 3.13019 D64 -0.01258 -0.00001 0.00002 -0.00124 -0.00122 -0.01380 D65 0.00061 0.00000 0.00000 -0.00007 -0.00007 0.00054 D66 3.14016 0.00000 0.00002 -0.00044 -0.00042 3.13973 D67 -0.00122 0.00000 0.00000 -0.00007 -0.00007 -0.00129 D68 -3.14112 0.00000 0.00000 0.00002 0.00002 -3.14110 D69 3.13882 -0.00001 0.00002 -0.00040 -0.00038 3.13845 D70 -0.00108 -0.00001 0.00002 -0.00030 -0.00029 -0.00137 D71 0.00065 0.00000 0.00000 -0.00014 -0.00013 0.00052 D72 -3.14043 0.00000 -0.00001 0.00018 0.00017 -3.14026 D73 3.14055 0.00000 0.00001 -0.00023 -0.00022 3.14033 D74 -0.00053 0.00000 0.00000 0.00009 0.00008 -0.00045 D75 0.00051 0.00001 -0.00001 0.00024 0.00023 0.00074 D76 -3.14046 0.00001 -0.00001 0.00035 0.00034 -3.14012 D77 -3.14158 0.00000 0.00001 -0.00008 -0.00007 3.14153 D78 0.00063 0.00000 0.00000 0.00004 0.00004 0.00067 D79 -0.00116 0.00000 0.00001 -0.00013 -0.00013 -0.00129 D80 -3.14073 0.00000 -0.00001 0.00023 0.00022 -3.14051 D81 3.13981 0.00000 0.00001 -0.00025 -0.00024 3.13957 D82 0.00024 0.00000 0.00000 0.00012 0.00011 0.00035 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.025386 0.001800 NO RMS Displacement 0.007208 0.001200 NO Predicted change in Energy=-1.174767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087288 0.450572 -0.096987 2 6 0 0.646108 -0.197062 0.936399 3 6 0 1.765732 0.248821 1.838960 4 1 0 2.283955 1.106972 1.388016 5 6 0 2.801498 -0.880740 2.034798 6 1 0 3.240033 -1.182505 1.075540 7 1 0 3.616051 -0.567721 2.696702 8 1 0 2.340200 -1.773739 2.475626 9 14 0 1.061395 0.885084 3.515091 10 6 0 0.073905 -0.488596 4.367450 11 1 0 -0.320889 -0.153004 5.333701 12 1 0 -0.781099 -0.784370 3.748374 13 1 0 0.675861 -1.386687 4.548857 14 6 0 -0.067513 2.371024 3.197993 15 1 0 -0.522421 2.722537 4.131509 16 1 0 0.478432 3.214884 2.760051 17 1 0 -0.873855 2.102554 2.506403 18 6 0 2.505757 1.420643 4.621850 19 6 0 3.292405 2.538839 4.283347 20 6 0 4.368491 2.942191 5.074351 21 6 0 4.686295 2.232077 6.234223 22 6 0 3.922864 1.120919 6.593376 23 6 0 2.848220 0.723533 5.794486 24 1 0 2.266858 -0.145049 6.095013 25 1 0 4.162903 0.563516 7.495568 26 1 0 5.523308 2.544146 6.853719 27 1 0 4.957895 3.809951 4.788263 28 1 0 3.063060 3.110764 3.385585 29 6 0 0.460732 1.797881 -0.650172 30 1 0 0.651622 1.736722 -1.730083 31 1 0 -0.356021 2.521234 -0.518294 32 1 0 1.352612 2.217999 -0.176016 33 1 0 -0.732809 -0.047948 -0.615153 34 1 0 0.235713 -1.178800 1.182916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341491 0.000000 3 C 2.570169 1.505651 0.000000 4 H 2.731564 2.141729 1.099240 0.000000 5 C 3.699167 2.513882 1.545016 2.153411 0.000000 6 H 3.739193 2.778292 2.192047 2.500687 1.097065 7 H 4.614519 3.472263 2.196848 2.508333 1.095260 8 H 4.079401 2.779403 2.196840 3.079701 1.097530 9 Si 3.766270 2.827216 1.926224 2.463399 2.887450 10 C 4.562172 3.490633 3.130388 4.038216 3.610375 11 H 5.479351 4.502587 4.090070 4.892973 4.600181 12 H 4.131099 3.207655 3.346595 4.306161 3.972485 13 H 5.030488 3.803412 3.347574 4.335345 3.330887 14 C 3.816935 3.495586 3.116328 3.225406 4.489790 15 H 4.838775 4.483107 4.075622 4.244119 5.331814 16 H 3.994632 3.872363 3.362006 3.096076 4.764113 17 H 3.229625 3.172291 3.293816 3.494815 4.757171 18 C 5.390497 4.433713 3.108904 3.256573 3.475150 19 C 5.815579 5.068540 3.681024 3.383808 4.121952 20 C 7.160977 6.390124 4.949379 4.615450 5.129245 21 C 8.025512 7.091598 5.637494 5.524746 5.556732 22 C 7.740927 6.669002 5.293226 5.457287 5.103404 23 C 6.512043 5.412744 4.128356 4.458968 4.087925 24 H 6.591370 5.407479 4.303516 4.870695 4.160821 25 H 8.618021 7.481244 6.151640 6.413110 5.810276 26 H 9.068940 8.143462 6.673508 6.514045 6.508464 27 H 7.672933 7.034522 5.618713 5.100757 5.851000 28 H 5.297183 4.773037 3.502260 2.934701 4.221984 29 C 1.503567 2.555654 3.209110 2.820586 4.456822 30 H 2.153986 3.293885 4.024072 3.575421 5.064327 31 H 2.159088 3.241840 3.901582 3.550158 5.297323 32 H 2.175106 2.751206 2.847536 2.132599 4.072979 33 H 1.090677 2.081096 3.514747 3.800972 4.495232 34 H 2.077267 1.092248 2.193047 3.076055 2.719889 6 7 8 9 10 6 H 0.000000 7 H 1.774124 0.000000 8 H 1.766210 1.769505 0.000000 9 Si 3.869470 3.050684 3.128126 0.000000 10 C 4.619800 3.917200 3.219733 1.894373 0.000000 11 H 5.645527 4.756601 4.228093 2.509119 1.096415 12 H 4.844797 4.526354 3.513011 2.497255 1.096253 13 H 4.322106 3.570140 2.686656 2.525521 1.096279 14 C 5.298324 4.738792 4.847469 1.892881 3.092742 15 H 6.224497 5.478268 5.581491 2.502934 3.274546 16 H 5.459034 4.914953 5.332302 2.517518 4.057480 17 H 5.455553 5.227412 5.035548 2.498975 3.328033 18 C 4.460029 2.982036 3.851981 1.896819 3.102228 19 C 4.913367 3.503270 4.772093 2.881411 4.419409 20 C 5.854659 4.305678 5.753897 4.195219 5.541974 21 C 6.353193 4.636631 5.973087 4.727364 5.671071 22 C 6.018184 4.257899 5.276336 4.209449 4.728612 23 C 5.104405 3.442843 4.184409 2.900774 3.347016 24 H 5.217135 3.680692 3.969631 3.028253 2.812746 25 H 6.716922 4.960631 5.829650 5.056378 5.254709 26 H 7.244904 5.531920 6.924161 5.814430 6.713796 27 H 6.454454 5.033804 6.586213 5.035725 6.519812 28 H 4.878503 3.783069 5.020849 2.996179 4.780638 29 C 4.425528 5.172395 5.104849 4.306206 5.527580 30 H 4.805546 5.804715 5.732593 5.329639 6.516572 31 H 5.402739 5.971197 5.888969 4.577581 5.754512 32 H 4.085607 4.597380 4.892904 3.935193 5.440941 33 H 4.464206 5.491004 4.687714 4.598764 5.066685 34 H 3.006240 3.753885 2.540456 3.221864 3.262487 11 12 13 14 15 11 H 0.000000 12 H 1.767394 0.000000 13 H 1.769595 1.768132 0.000000 14 C 3.316046 3.281560 4.061752 0.000000 15 H 3.123239 3.537246 4.300673 1.096337 0.000000 16 H 4.313381 4.307811 4.940978 1.096335 1.767769 17 H 3.658815 3.144110 4.329901 1.095701 1.774501 18 C 3.312555 4.053205 3.351858 3.090681 3.332450 19 C 4.626570 5.284255 4.725098 3.534855 3.822263 20 C 5.624747 6.493363 5.714092 4.850266 4.985802 21 C 5.618848 6.720923 5.658578 5.642401 5.638500 22 C 4.606419 5.818199 4.583795 5.386510 5.327900 23 C 3.320225 4.430836 3.274716 4.237629 4.257081 24 H 2.697424 3.899422 2.542349 4.491395 4.456285 25 H 5.029062 6.348340 4.964460 6.295446 6.158776 26 H 6.613601 7.776101 6.652938 6.682184 6.632729 27 H 6.623298 7.424636 6.737817 5.463899 5.625625 28 H 5.089052 5.484638 5.222929 3.222250 3.682770 29 C 6.342209 5.249511 6.100627 3.926310 4.968506 30 H 7.376577 6.198555 7.012942 5.020501 6.058751 31 H 6.434177 5.414071 6.481716 3.730494 4.657132 32 H 6.227299 5.382173 5.981320 3.663893 4.724942 33 H 5.964024 4.425496 5.517570 4.564441 5.500059 34 H 4.311738 2.787662 3.400957 4.093133 4.948677 16 17 18 19 20 16 H 0.000000 17 H 1.769264 0.000000 18 C 3.285672 4.044984 0.000000 19 C 3.270460 4.550340 1.408461 0.000000 20 C 4.534634 5.897587 2.447375 1.395114 0.000000 21 C 5.544537 6.695423 2.830710 2.417220 1.396626 22 C 5.562659 6.377732 2.446413 2.782841 2.413100 23 C 4.585905 5.154322 1.406527 2.403368 2.784289 24 H 5.060591 5.271994 2.163024 3.396635 3.871649 25 H 6.559740 7.254608 3.426230 3.870146 3.400390 26 H 6.531369 7.747119 3.917795 3.403494 2.158285 27 H 4.953114 6.490870 3.427749 2.155116 1.087313 28 H 2.661284 4.157974 2.166898 1.088887 2.141144 29 C 3.692944 3.440626 5.667332 5.736462 7.024969 30 H 4.730356 4.517601 6.624559 6.616530 7.846565 31 H 3.453261 3.097133 5.985161 6.030512 7.333204 32 H 3.221562 3.487958 4.998504 4.873567 6.098060 33 H 4.848214 3.793239 6.330187 6.847562 8.205769 34 H 4.674477 3.708105 4.872009 5.725109 7.014677 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418180 1.396782 0.000000 24 H 3.394670 2.143221 1.087535 0.000000 25 H 2.156160 1.087321 2.155847 2.461423 0.000000 26 H 1.087085 2.157493 3.404806 4.290906 2.487080 27 H 2.157372 3.400090 3.871587 4.958961 4.301261 28 H 3.394366 3.871520 3.398210 4.309902 4.958839 29 C 8.089426 8.056899 6.956144 7.248075 9.032320 30 H 8.941708 8.964385 7.903843 8.208664 9.940731 31 H 8.432381 8.416981 7.304114 7.597656 9.406131 32 H 7.225290 7.323554 6.333812 6.763553 8.335961 33 H 9.026581 8.660509 7.382576 7.350766 9.493454 34 H 7.547017 6.939515 5.631220 5.415061 7.635971 26 27 28 29 30 26 H 0.000000 27 H 2.487582 0.000000 28 H 4.289736 2.459017 0.000000 29 C 9.082674 7.338220 4.978264 0.000000 30 H 9.902874 8.082765 5.820059 1.098357 0.000000 31 H 9.429401 7.619582 5.222828 1.098962 1.760465 32 H 8.180358 6.338489 4.050638 1.093971 1.771479 33 H 10.081766 8.744392 6.355469 2.198374 2.518881 34 H 8.600988 7.757910 5.589813 3.503067 4.142320 31 32 33 34 31 H 0.000000 32 H 1.768765 0.000000 33 H 2.598470 3.110681 0.000000 34 H 4.115157 3.825233 2.334505 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0673812 0.3360803 0.3204624 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.6926342172 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000949 0.000116 0.000194 Rot= 1.000000 -0.000018 -0.000064 -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) = -796.941887176 A.U. after 9 cycles NFock= 9 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 0.000343431 -0.000208451 -0.000327733 2 6 -0.000644368 0.000420970 0.000569094 3 6 0.000637210 -0.000510742 -0.000482777 4 1 -0.000357499 0.000330764 0.000251083 5 6 0.000040340 0.000007393 0.000033995 6 1 0.000004994 0.000004987 -0.000000140 7 1 -0.000005472 0.000006484 0.000010511 8 1 0.000001769 -0.000010844 -0.000003975 9 14 -0.000017994 -0.000016622 -0.000031669 10 6 -0.000017064 -0.000001514 -0.000003517 11 1 0.000010009 -0.000009184 0.000003097 12 1 0.000011173 -0.000003827 -0.000007182 13 1 0.000009676 -0.000004406 0.000003331 14 6 0.000007771 -0.000041803 0.000032073 15 1 0.000001739 -0.000001377 0.000000557 16 1 -0.000020495 0.000005175 -0.000008948 17 1 0.000004571 0.000008179 -0.000006303 18 6 -0.000000699 -0.000002295 -0.000018876 19 6 0.000011214 0.000000151 -0.000006164 20 6 -0.000006998 0.000004941 0.000007227 21 6 -0.000005701 -0.000000264 0.000009127 22 6 0.000000559 0.000006320 -0.000000182 23 6 0.000000143 0.000000662 0.000007242 24 1 -0.000002587 -0.000003653 -0.000006984 25 1 -0.000000866 0.000000088 0.000002152 26 1 -0.000005645 0.000001290 0.000004740 27 1 -0.000010064 0.000004431 -0.000001267 28 1 -0.000007584 0.000009252 0.000005537 29 6 0.000022759 0.000004313 -0.000019513 30 1 -0.000005155 0.000004025 0.000002426 31 1 -0.000005039 0.000002633 -0.000012790 32 1 -0.000000560 -0.000005714 0.000006203 33 1 0.000004878 -0.000006308 0.000000896 34 1 0.000001557 0.000004948 -0.000011267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644368 RMS 0.000153303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430307 RMS 0.000053190 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= -1.52D-06 DEPred=-1.17D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 8.3487D-01 7.0801D-02 Trust test= 1.29D+00 RLast= 2.36D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00115 0.00130 0.00204 0.00219 Eigenvalues --- 0.00349 0.01207 0.01262 0.01885 0.02048 Eigenvalues --- 0.02055 0.02149 0.02195 0.02321 0.02422 Eigenvalues --- 0.02443 0.02521 0.02658 0.02876 0.03112 Eigenvalues --- 0.03202 0.03515 0.03865 0.03992 0.04444 Eigenvalues --- 0.04735 0.05043 0.05235 0.05394 0.05508 Eigenvalues --- 0.06816 0.06867 0.08046 0.08199 0.11268 Eigenvalues --- 0.11630 0.12369 0.12819 0.13081 0.13250 Eigenvalues --- 0.13344 0.13800 0.14147 0.14290 0.14512 Eigenvalues --- 0.14903 0.15290 0.15603 0.15715 0.15896 Eigenvalues --- 0.15980 0.16053 0.16451 0.16681 0.16837 Eigenvalues --- 0.17197 0.18545 0.19548 0.19649 0.20117 Eigenvalues --- 0.20294 0.21696 0.21901 0.21999 0.23359 Eigenvalues --- 0.27861 0.31601 0.32645 0.33467 0.33770 Eigenvalues --- 0.33849 0.33942 0.34016 0.34093 0.34183 Eigenvalues --- 0.34227 0.34344 0.34449 0.34477 0.34589 Eigenvalues --- 0.34723 0.34851 0.35112 0.35127 0.35141 Eigenvalues --- 0.35156 0.35214 0.35327 0.35542 0.41566 Eigenvalues --- 0.41782 0.45571 0.45838 0.46756 0.60558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10871790D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41323 -0.41323 Iteration 1 RMS(Cart)= 0.00430219 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53505 0.00002 -0.00003 0.00005 0.00002 2.53507 R2 2.84133 0.00001 0.00008 -0.00002 0.00006 2.84139 R3 2.06108 0.00000 -0.00002 0.00002 0.00000 2.06108 R4 2.84527 0.00003 0.00012 -0.00003 0.00009 2.84536 R5 2.06405 -0.00001 -0.00003 0.00001 -0.00001 2.06404 R6 2.07726 -0.00002 -0.00002 -0.00004 -0.00006 2.07720 R7 2.91966 0.00002 0.00004 0.00012 0.00015 2.91981 R8 3.64004 -0.00004 -0.00017 -0.00014 -0.00030 3.63973 R9 2.07315 0.00000 -0.00001 0.00000 -0.00001 2.07314 R10 2.06974 0.00000 0.00001 -0.00001 0.00000 2.06974 R11 2.07403 0.00001 0.00002 0.00000 0.00002 2.07405 R12 3.57985 0.00000 0.00000 0.00001 0.00001 3.57986 R13 3.57703 -0.00002 -0.00003 -0.00016 -0.00019 3.57684 R14 3.58447 0.00000 0.00003 0.00002 0.00005 3.58451 R15 2.07192 0.00000 -0.00001 0.00001 0.00000 2.07193 R16 2.07162 0.00000 0.00002 -0.00001 0.00001 2.07163 R17 2.07167 0.00000 0.00004 -0.00002 0.00001 2.07168 R18 2.07178 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07177 0.00000 0.00001 0.00002 0.00002 2.07179 R20 2.07057 0.00000 -0.00001 0.00002 0.00001 2.07058 R21 2.66160 0.00001 0.00002 -0.00001 0.00000 2.66161 R22 2.65795 0.00000 -0.00002 0.00004 0.00002 2.65797 R23 2.63638 0.00000 -0.00003 0.00003 0.00000 2.63638 R24 2.05770 0.00000 0.00000 0.00001 0.00001 2.05770 R25 2.63924 0.00001 0.00003 -0.00001 0.00002 2.63926 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63648 0.00000 -0.00002 0.00001 -0.00001 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63953 0.00000 0.00002 -0.00003 0.00000 2.63953 R30 2.05474 0.00000 0.00000 0.00001 0.00000 2.05474 R31 2.05514 0.00000 -0.00002 0.00002 0.00000 2.05514 R32 2.07559 0.00000 -0.00002 0.00001 0.00000 2.07559 R33 2.07674 0.00000 0.00001 0.00000 0.00001 2.07675 R34 2.06731 0.00000 0.00001 -0.00002 -0.00001 2.06730 A1 2.23008 0.00001 -0.00011 0.00007 -0.00004 2.23004 A2 2.04714 -0.00001 0.00002 -0.00004 -0.00002 2.04712 A3 2.00593 0.00000 0.00009 -0.00003 0.00005 2.00599 A4 2.25051 0.00001 -0.00011 0.00002 -0.00009 2.25041 A5 2.03898 -0.00001 0.00008 -0.00006 0.00001 2.03900 A6 1.99356 0.00001 0.00002 0.00005 0.00007 1.99364 A7 1.91330 -0.00003 -0.00016 0.00006 -0.00010 1.91320 A8 1.93691 0.00009 -0.00004 0.00014 0.00011 1.93702 A9 1.92573 -0.00002 0.00025 0.00041 0.00066 1.92639 A10 1.88252 0.00016 -0.00040 0.00021 -0.00020 1.88233 A11 1.84573 -0.00013 0.00057 -0.00035 0.00022 1.84595 A12 1.95663 -0.00008 -0.00020 -0.00050 -0.00070 1.95593 A13 1.93719 0.00000 0.00001 0.00001 0.00002 1.93721 A14 1.94575 -0.00001 0.00000 0.00002 0.00002 1.94577 A15 1.94335 0.00000 -0.00006 -0.00004 -0.00010 1.94325 A16 1.88573 0.00001 0.00003 0.00002 0.00005 1.88578 A17 1.87068 0.00000 -0.00003 -0.00001 -0.00004 1.87063 A18 1.87799 0.00000 0.00005 0.00001 0.00006 1.87805 A19 1.92049 0.00001 -0.00008 0.00015 0.00007 1.92056 A20 1.90880 0.00003 0.00037 0.00031 0.00068 1.90948 A21 1.89922 -0.00004 -0.00032 -0.00050 -0.00081 1.89841 A22 1.91106 -0.00002 -0.00015 0.00006 -0.00009 1.91097 A23 1.91680 0.00001 0.00004 -0.00012 -0.00007 1.91672 A24 1.90735 0.00001 0.00013 0.00010 0.00023 1.90758 A25 1.94150 0.00000 -0.00001 -0.00001 -0.00002 1.94148 A26 1.92635 -0.00001 0.00003 0.00012 0.00015 1.92650 A27 1.96305 0.00000 0.00010 -0.00016 -0.00007 1.96298 A28 1.87489 0.00001 0.00006 -0.00001 0.00006 1.87494 A29 1.87825 0.00000 -0.00007 -0.00002 -0.00009 1.87816 A30 1.87619 0.00000 -0.00010 0.00008 -0.00002 1.87617 A31 1.93534 0.00000 0.00004 -0.00006 -0.00001 1.93532 A32 1.95429 0.00002 0.00034 0.00001 0.00035 1.95464 A33 1.93081 0.00001 -0.00020 0.00018 -0.00002 1.93080 A34 1.87546 -0.00001 -0.00003 -0.00004 -0.00008 1.87538 A35 1.88667 0.00000 0.00013 -0.00005 0.00008 1.88675 A36 1.87856 -0.00002 -0.00029 -0.00005 -0.00034 1.87822 A37 2.10507 0.00001 0.00000 0.00015 0.00015 2.10522 A38 2.13166 -0.00001 0.00000 -0.00015 -0.00015 2.13151 A39 2.04639 0.00000 -0.00001 0.00000 0.00000 2.04639 A40 2.12241 0.00000 0.00000 -0.00002 -0.00002 2.12240 A41 2.09152 0.00000 -0.00001 0.00002 0.00002 2.09154 A42 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A43 2.09368 0.00000 0.00000 0.00002 0.00002 2.09370 A44 2.09402 -0.00001 0.00000 -0.00005 -0.00005 2.09397 A45 2.09549 0.00001 0.00000 0.00003 0.00003 2.09552 A46 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A47 2.09730 0.00000 -0.00002 0.00003 0.00001 2.09731 A48 2.09816 0.00000 0.00001 -0.00003 -0.00001 2.09814 A49 2.09480 0.00000 -0.00001 -0.00001 -0.00001 2.09478 A50 2.09564 0.00000 -0.00001 0.00000 -0.00002 2.09562 A51 2.09275 0.00000 0.00002 0.00001 0.00003 2.09278 A52 2.12135 0.00000 0.00001 0.00001 0.00002 2.12137 A53 2.08986 -0.00001 -0.00006 -0.00003 -0.00009 2.08977 A54 2.07197 0.00001 0.00005 0.00003 0.00007 2.07204 A55 1.93372 0.00000 0.00000 -0.00005 -0.00006 1.93366 A56 1.94021 0.00001 0.00012 -0.00001 0.00011 1.94032 A57 1.96833 -0.00001 -0.00016 0.00003 -0.00013 1.96820 A58 1.85856 -0.00001 -0.00004 -0.00006 -0.00010 1.85845 A59 1.88162 0.00001 0.00001 0.00005 0.00006 1.88168 A60 1.87667 0.00001 0.00008 0.00004 0.00012 1.87679 D1 0.02679 -0.00009 0.00071 0.00043 0.00114 0.02793 D2 -3.13338 0.00013 0.00000 0.00045 0.00045 -3.13293 D3 -3.12382 -0.00010 0.00030 0.00007 0.00037 -3.12345 D4 -0.00081 0.00011 -0.00041 0.00009 -0.00032 -0.00113 D5 2.20971 -0.00001 0.00028 -0.00134 -0.00106 2.20865 D6 -2.01047 -0.00001 0.00030 -0.00146 -0.00115 -2.01163 D7 0.09876 -0.00001 0.00038 -0.00139 -0.00101 0.09775 D8 -0.92304 0.00001 0.00068 -0.00099 -0.00031 -0.92335 D9 1.13996 0.00000 0.00071 -0.00111 -0.00040 1.13956 D10 -3.03399 0.00001 0.00079 -0.00104 -0.00025 -3.03425 D11 -0.26180 0.00043 0.00000 0.00000 0.00000 -0.26180 D12 -2.33945 0.00020 0.00063 -0.00038 0.00024 -2.33921 D13 1.76407 0.00025 0.00074 -0.00015 0.00059 1.76466 D14 2.89797 0.00022 0.00070 -0.00002 0.00068 2.89865 D15 0.82032 -0.00001 0.00133 -0.00040 0.00092 0.82124 D16 -1.35934 0.00004 0.00143 -0.00017 0.00127 -1.35808 D17 1.04623 0.00005 0.00048 0.00150 0.00197 1.04820 D18 -3.13381 0.00005 0.00053 0.00154 0.00206 -3.13174 D19 -1.03628 0.00005 0.00055 0.00154 0.00208 -1.03420 D20 -1.04983 -0.00007 0.00095 0.00120 0.00216 -1.04767 D21 1.05332 -0.00007 0.00100 0.00124 0.00225 1.05557 D22 -3.13234 -0.00007 0.00102 0.00124 0.00227 -3.13007 D23 -3.07483 0.00003 0.00062 0.00178 0.00241 -3.07243 D24 -0.97168 0.00003 0.00067 0.00182 0.00249 -0.96919 D25 1.12584 0.00003 0.00069 0.00182 0.00251 1.12836 D26 1.03238 0.00006 0.00145 0.00221 0.00366 1.03603 D27 -1.06748 0.00006 0.00145 0.00185 0.00330 -1.06418 D28 3.13330 0.00005 0.00126 0.00185 0.00310 3.13640 D29 3.10006 -0.00006 0.00171 0.00230 0.00401 3.10407 D30 1.00021 -0.00006 0.00171 0.00195 0.00365 1.00386 D31 -1.08220 -0.00006 0.00152 0.00194 0.00346 -1.07875 D32 -1.13598 0.00001 0.00146 0.00207 0.00353 -1.13245 D33 3.04735 0.00001 0.00146 0.00172 0.00317 3.05053 D34 0.96494 0.00001 0.00127 0.00171 0.00298 0.96792 D35 3.12307 -0.00003 0.00058 -0.00031 0.00027 3.12334 D36 -1.08065 -0.00002 0.00067 -0.00025 0.00042 -1.08023 D37 1.01457 -0.00002 0.00062 -0.00017 0.00045 1.01502 D38 -1.06162 0.00000 0.00089 0.00020 0.00109 -1.06053 D39 1.01784 0.00001 0.00098 0.00026 0.00124 1.01908 D40 3.11306 0.00001 0.00093 0.00034 0.00127 3.11433 D41 1.03279 0.00001 0.00099 0.00028 0.00127 1.03407 D42 3.11225 0.00001 0.00108 0.00035 0.00143 3.11368 D43 -1.07571 0.00001 0.00103 0.00042 0.00145 -1.07426 D44 3.09200 0.00001 0.00033 0.00056 0.00089 3.09289 D45 -1.09658 0.00002 0.00055 0.00047 0.00102 -1.09556 D46 0.99886 0.00001 0.00028 0.00054 0.00081 0.99967 D47 0.98639 0.00000 0.00029 0.00015 0.00044 0.98683 D48 3.08099 0.00000 0.00050 0.00007 0.00057 3.08156 D49 -1.10675 0.00000 0.00023 0.00013 0.00036 -1.10639 D50 -1.11380 -0.00001 0.00024 0.00020 0.00044 -1.11336 D51 0.98080 -0.00001 0.00046 0.00011 0.00057 0.98137 D52 3.07624 -0.00001 0.00019 0.00017 0.00036 3.07661 D53 1.17329 0.00001 0.00296 -0.00129 0.00167 1.17496 D54 -1.95596 0.00001 0.00330 -0.00124 0.00207 -1.95390 D55 -3.00670 0.00000 0.00270 -0.00149 0.00121 -3.00549 D56 0.14723 0.00000 0.00304 -0.00143 0.00160 0.14884 D57 -0.91003 -0.00001 0.00262 -0.00143 0.00120 -0.90883 D58 2.24390 -0.00001 0.00297 -0.00137 0.00159 2.24549 D59 -3.12909 0.00000 0.00040 -0.00002 0.00038 -3.12871 D60 0.01438 0.00001 0.00052 0.00002 0.00054 0.01493 D61 0.00075 0.00000 0.00007 -0.00007 0.00000 0.00075 D62 -3.13896 0.00000 0.00020 -0.00003 0.00016 -3.13880 D63 3.13019 0.00000 -0.00036 -0.00006 -0.00042 3.12977 D64 -0.01380 0.00000 -0.00051 0.00016 -0.00034 -0.01415 D65 0.00054 0.00000 -0.00003 -0.00001 -0.00004 0.00050 D66 3.13973 0.00000 -0.00018 0.00022 0.00004 3.13978 D67 -0.00129 0.00000 -0.00003 0.00006 0.00003 -0.00125 D68 -3.14110 0.00000 0.00001 -0.00003 -0.00002 -3.14112 D69 3.13845 0.00000 -0.00016 0.00003 -0.00013 3.13832 D70 -0.00137 0.00000 -0.00012 -0.00006 -0.00018 -0.00155 D71 0.00052 0.00000 -0.00005 0.00002 -0.00003 0.00049 D72 -3.14026 0.00000 0.00007 -0.00014 -0.00007 -3.14034 D73 3.14033 0.00000 -0.00009 0.00012 0.00002 3.14036 D74 -0.00045 0.00000 0.00003 -0.00005 -0.00002 -0.00047 D75 0.00074 0.00000 0.00009 -0.00010 0.00000 0.00074 D76 -3.14012 0.00000 0.00014 -0.00016 -0.00001 -3.14013 D77 3.14153 0.00000 -0.00003 0.00007 0.00004 3.14156 D78 0.00067 0.00000 0.00002 0.00001 0.00003 0.00070 D79 -0.00129 0.00000 -0.00005 0.00009 0.00004 -0.00125 D80 -3.14051 0.00000 0.00009 -0.00013 -0.00004 -3.14054 D81 3.13957 0.00000 -0.00010 0.00015 0.00005 3.13962 D82 0.00035 0.00000 0.00005 -0.00007 -0.00003 0.00032 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.016237 0.001800 NO RMS Displacement 0.004303 0.001200 NO Predicted change in Energy=-3.023698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089278 0.453731 -0.098297 2 6 0 0.645103 -0.195442 0.935750 3 6 0 1.764211 0.247949 1.840256 4 1 0 2.284759 1.105191 1.390340 5 6 0 2.797754 -0.883568 2.037196 6 1 0 3.238717 -1.184303 1.078735 7 1 0 3.610751 -0.572989 2.702157 8 1 0 2.333682 -1.776649 2.474962 9 14 0 1.059787 0.884274 3.516143 10 6 0 0.074414 -0.490091 4.369859 11 1 0 -0.320610 -0.154236 5.335928 12 1 0 -0.780281 -0.787782 3.751263 13 1 0 0.677777 -1.387101 4.551988 14 6 0 -0.070859 2.368949 3.199922 15 1 0 -0.524770 2.720492 4.133911 16 1 0 0.473354 3.213261 2.760670 17 1 0 -0.877878 2.099410 2.509531 18 6 0 2.504971 1.421103 4.621254 19 6 0 3.289575 2.540718 4.282694 20 6 0 4.366436 2.944597 5.072374 21 6 0 4.687134 2.233582 6.230909 22 6 0 3.925776 1.121016 6.590086 23 6 0 2.850311 0.723139 5.792551 24 1 0 2.270568 -0.146557 6.092976 25 1 0 4.168095 0.562910 7.491236 26 1 0 5.524801 2.546018 6.849334 27 1 0 4.954209 3.813447 4.786241 28 1 0 3.057900 3.113442 3.386036 29 6 0 0.467293 1.799928 -0.651167 30 1 0 0.660214 1.737867 -1.730664 31 1 0 -0.347853 2.525470 -0.521325 32 1 0 1.359312 2.217783 -0.175286 33 1 0 -0.731225 -0.042777 -0.617750 34 1 0 0.231880 -1.176141 1.181648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341499 0.000000 3 C 2.570163 1.505699 0.000000 4 H 2.731406 2.141675 1.099209 0.000000 5 C 3.699262 2.514082 1.545098 2.153311 0.000000 6 H 3.739990 2.779411 2.192128 2.499783 1.097059 7 H 4.614918 3.472435 2.196935 2.509065 1.095261 8 H 4.078432 2.778612 2.196849 3.079578 1.097541 9 Si 3.767152 2.827751 1.926063 2.463412 2.886707 10 C 4.566775 3.493652 3.130336 4.038326 3.607315 11 H 5.483469 4.505093 4.089982 4.893032 4.597581 12 H 4.137221 3.210872 3.346509 4.307177 3.968569 13 H 5.035885 3.807662 3.347718 4.334735 3.327466 14 C 3.817322 3.495021 3.116860 3.228097 4.489960 15 H 4.840128 4.483247 4.075997 4.246155 5.331475 16 H 3.992018 3.870282 3.362521 3.098862 4.765528 17 H 3.231782 3.172160 3.294916 3.499048 4.757261 18 C 5.389392 4.433426 3.107888 3.253782 3.474851 19 C 5.812959 5.067725 3.680900 3.381730 4.124304 20 C 7.157816 6.389039 4.948745 4.612393 5.131074 21 C 8.022904 7.090619 5.635960 5.520487 5.556402 22 C 7.739409 6.668387 5.291076 5.452571 5.100941 23 C 6.511373 5.412508 4.126264 4.454803 4.084968 24 H 6.591679 5.407541 4.300890 4.866401 4.155775 25 H 8.616825 7.480706 6.149100 6.407959 5.806607 26 H 9.065989 8.142329 6.671883 6.509567 6.508112 27 H 7.669025 7.033197 5.618513 5.098308 5.854015 28 H 5.294086 4.772232 3.503443 2.934897 4.226480 29 C 1.503598 2.555665 3.209023 2.820212 4.456400 30 H 2.153972 3.293582 4.023697 3.574926 5.063375 31 H 2.159199 3.242282 3.901921 3.549973 5.297397 32 H 2.175039 2.751027 2.847209 2.132018 4.072170 33 H 1.090677 2.081093 3.514757 3.800844 4.495482 34 H 2.077277 1.092241 2.193133 3.076092 2.720527 6 7 8 9 10 6 H 0.000000 7 H 1.774152 0.000000 8 H 1.766186 1.769554 0.000000 9 Si 3.868812 3.048541 3.128478 0.000000 10 C 4.618034 3.910726 3.217166 1.894378 0.000000 11 H 5.643894 4.750547 4.226419 2.509106 1.096417 12 H 4.842725 4.519726 3.507645 2.497379 1.096260 13 H 4.320073 3.561880 2.684736 2.525480 1.096287 14 C 5.298898 4.738884 4.846996 1.892780 3.092566 15 H 6.224577 5.477177 5.580962 2.502830 3.274528 16 H 5.460284 4.917557 5.333071 2.517702 4.057518 17 H 5.456767 5.227486 5.033801 2.498874 3.327641 18 C 4.458248 2.980283 3.855066 1.896843 3.102172 19 C 4.913626 3.506625 4.777163 2.881555 4.419351 20 C 5.853949 4.308410 5.759237 4.195321 5.541846 21 C 6.350177 4.635464 5.977276 4.727391 5.670898 22 C 6.013446 4.252632 5.278776 4.209401 4.728431 23 C 5.099927 3.436386 4.185958 2.900685 3.346877 24 H 5.211223 3.670911 3.968780 3.027981 2.812514 25 H 6.710936 4.953400 5.831090 5.056304 5.254524 26 H 7.241636 5.530901 6.928479 5.814456 6.713603 27 H 6.454922 5.038760 6.592294 5.035843 6.519678 28 H 4.881285 3.789869 5.026682 2.996426 4.780642 29 C 4.424815 5.172702 5.103724 4.307662 5.532562 30 H 4.804214 5.804794 5.730585 5.330785 6.520992 31 H 5.402415 5.971753 5.888684 4.579970 5.761562 32 H 4.083983 4.597506 4.891697 3.936319 5.444436 33 H 4.465599 5.491417 4.686665 4.599589 5.072020 34 H 3.008608 3.753999 2.539850 3.221895 3.264988 11 12 13 14 15 11 H 0.000000 12 H 1.767439 0.000000 13 H 1.769546 1.768128 0.000000 14 C 3.315322 3.282103 4.061582 0.000000 15 H 3.122594 3.538318 4.300375 1.096336 0.000000 16 H 4.313046 4.308273 4.941046 1.096346 1.767728 17 H 3.657593 3.144408 4.329833 1.095706 1.774554 18 C 3.313059 4.053263 3.351037 3.090873 3.332453 19 C 4.626610 5.284417 4.724592 3.534744 3.821476 20 C 5.625001 6.493434 5.713197 4.850468 4.985462 21 C 5.619623 6.720856 5.657125 5.643022 5.639009 22 C 4.607708 5.818024 4.581920 5.387359 5.329022 23 C 3.321601 4.430682 3.272921 4.238355 4.258131 24 H 2.699515 3.899034 2.539798 4.492194 4.457782 25 H 5.030718 6.348086 4.962262 6.296497 6.160338 26 H 6.614424 7.776010 6.651381 6.682887 6.633345 27 H 6.623321 7.424746 6.737094 5.463908 5.624881 28 H 5.088627 5.484940 5.222960 3.221496 3.680930 29 C 6.347035 5.256812 6.105267 3.929921 4.972786 30 H 7.380975 6.205276 7.016940 5.024283 6.063248 31 H 6.441194 5.423988 6.488346 3.734823 4.662677 32 H 6.230737 5.387863 5.983878 3.668824 4.729868 33 H 5.968861 4.432348 5.524372 4.563675 5.500597 34 H 4.313649 2.788945 3.406247 4.090568 4.946931 16 17 18 19 20 16 H 0.000000 17 H 1.769057 0.000000 18 C 3.286498 4.045139 0.000000 19 C 3.271081 4.550443 1.408462 0.000000 20 C 4.535664 5.897910 2.447365 1.395114 0.000000 21 C 5.546014 6.695970 2.830714 2.417239 1.396636 22 C 5.564273 6.378344 2.446433 2.782869 2.413105 23 C 4.587258 5.154779 1.406538 2.403376 2.784271 24 H 5.061879 5.272396 2.162977 3.396608 3.871631 25 H 6.561534 7.255347 3.426262 3.870176 3.400392 26 H 6.532956 7.747752 3.917798 3.403514 2.158301 27 H 4.953910 6.491115 3.427724 2.155087 1.087312 28 H 2.661000 4.157748 2.166911 1.088890 2.141148 29 C 3.692990 3.448070 5.665163 5.732105 7.019438 30 H 4.731150 4.525008 6.621959 6.612003 7.840511 31 H 3.452380 3.106210 5.983674 6.025754 7.327323 32 H 3.224241 3.496751 4.995401 4.868653 6.091715 33 H 4.844225 3.793462 6.329540 6.845117 8.202930 34 H 4.671024 3.704602 4.872731 5.725472 7.015183 21 22 23 24 25 21 C 0.000000 22 C 1.395162 0.000000 23 C 2.418163 1.396779 0.000000 24 H 3.394684 2.143263 1.087533 0.000000 25 H 2.156146 1.087323 2.155866 2.461521 0.000000 26 H 1.087084 2.157480 3.404787 4.290929 2.487047 27 H 2.157399 3.400105 3.871569 4.958943 4.301274 28 H 3.394387 3.871550 3.398228 4.309873 4.958872 29 C 8.084435 8.053432 6.954118 7.247349 9.029113 30 H 8.935797 8.959870 7.900947 8.206926 9.936256 31 H 8.427868 8.414782 7.303539 7.599002 9.404603 32 H 7.219001 7.318462 6.330254 6.761035 8.330871 33 H 9.024663 8.659963 7.382817 7.352236 9.493463 34 H 7.547882 6.940676 5.632395 5.416404 7.637341 26 27 28 29 30 26 H 0.000000 27 H 2.487631 0.000000 28 H 4.289756 2.458977 0.000000 29 C 9.077035 7.331581 4.973487 0.000000 30 H 9.896145 8.075671 5.815645 1.098355 0.000000 31 H 9.424176 7.611898 5.216544 1.098969 1.760403 32 H 8.173391 6.331364 4.046037 1.093967 1.771513 33 H 10.079537 8.740580 6.352124 2.198437 2.519003 34 H 8.601868 7.758187 5.589833 3.503088 4.142038 31 32 33 34 31 H 0.000000 32 H 1.768849 0.000000 33 H 2.598493 3.110667 0.000000 34 H 4.115597 3.825062 2.334506 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0659324 0.3363049 0.3205396 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.7005432663 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000784 -0.000022 -0.000011 Rot= 1.000000 -0.000002 -0.000046 -0.000047 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) = -796.941887509 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 0.000379719 -0.000226673 -0.000354186 2 6 -0.000665022 0.000459982 0.000620513 3 6 0.000658682 -0.000578961 -0.000548023 4 1 -0.000362214 0.000361531 0.000266363 5 6 0.000010673 -0.000001017 0.000014192 6 1 0.000006047 0.000005154 -0.000000235 7 1 0.000001809 0.000004812 0.000002759 8 1 0.000006972 -0.000000854 -0.000003391 9 14 0.000005835 0.000000472 -0.000001901 10 6 -0.000007918 -0.000014735 0.000001714 11 1 0.000004254 -0.000004871 -0.000002610 12 1 0.000007526 -0.000003198 -0.000004411 13 1 0.000006010 -0.000000999 -0.000002198 14 6 -0.000009924 0.000002442 -0.000003427 15 1 -0.000003805 -0.000008364 0.000000287 16 1 -0.000000960 -0.000006459 0.000000610 17 1 -0.000001038 -0.000004813 0.000003318 18 6 -0.000004518 -0.000000811 0.000001114 19 6 -0.000002844 0.000002683 0.000001103 20 6 -0.000003680 0.000000899 0.000008589 21 6 -0.000003746 0.000004600 0.000001685 22 6 -0.000001093 0.000003971 0.000002547 23 6 -0.000004968 0.000002922 -0.000004465 24 1 0.000001012 -0.000002580 -0.000001368 25 1 -0.000003389 -0.000000181 0.000001036 26 1 -0.000006185 0.000003830 0.000004403 27 1 -0.000008398 0.000005737 0.000003529 28 1 -0.000005071 0.000002582 0.000004281 29 6 -0.000001064 -0.000005750 -0.000002903 30 1 0.000003221 0.000002517 0.000000834 31 1 0.000000524 -0.000002267 -0.000001926 32 1 -0.000003186 0.000004771 0.000001881 33 1 0.000002871 -0.000002126 0.000000941 34 1 0.000003870 -0.000004245 -0.000010653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665022 RMS 0.000164619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441994 RMS 0.000053146 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= -3.34D-07 DEPred=-3.02D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.39D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00039 0.00111 0.00130 0.00187 0.00227 Eigenvalues --- 0.00351 0.01206 0.01285 0.01846 0.02046 Eigenvalues --- 0.02053 0.02149 0.02195 0.02317 0.02422 Eigenvalues --- 0.02444 0.02521 0.02636 0.02870 0.03106 Eigenvalues --- 0.03207 0.03526 0.03854 0.03991 0.04465 Eigenvalues --- 0.04747 0.05012 0.05239 0.05394 0.05506 Eigenvalues --- 0.06815 0.06868 0.08118 0.08202 0.11176 Eigenvalues --- 0.11698 0.12371 0.12844 0.13074 0.13255 Eigenvalues --- 0.13351 0.13809 0.14110 0.14291 0.14536 Eigenvalues --- 0.14861 0.15359 0.15570 0.15637 0.15900 Eigenvalues --- 0.15982 0.16043 0.16467 0.16678 0.16874 Eigenvalues --- 0.17058 0.18545 0.19369 0.19646 0.20044 Eigenvalues --- 0.20159 0.21717 0.21956 0.22070 0.23357 Eigenvalues --- 0.27774 0.31569 0.32648 0.33476 0.33772 Eigenvalues --- 0.33854 0.33952 0.34016 0.34093 0.34166 Eigenvalues --- 0.34227 0.34343 0.34448 0.34479 0.34589 Eigenvalues --- 0.34721 0.34855 0.35115 0.35128 0.35140 Eigenvalues --- 0.35156 0.35213 0.35326 0.35534 0.41568 Eigenvalues --- 0.41790 0.45584 0.45841 0.46758 0.60563 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.06049542D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19360 -0.25644 0.06285 Iteration 1 RMS(Cart)= 0.00143806 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53507 0.00001 0.00001 0.00000 0.00001 2.53507 R2 2.84139 0.00000 0.00000 -0.00002 -0.00002 2.84137 R3 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R4 2.84536 0.00000 0.00000 -0.00002 -0.00002 2.84534 R5 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R6 2.07720 0.00000 -0.00001 0.00000 -0.00001 2.07719 R7 2.91981 0.00001 0.00002 -0.00001 0.00001 2.91982 R8 3.63973 0.00000 -0.00003 0.00006 0.00002 3.63976 R9 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 R10 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R11 2.07405 0.00000 0.00000 0.00001 0.00001 2.07406 R12 3.57986 0.00000 0.00000 0.00003 0.00003 3.57989 R13 3.57684 0.00000 -0.00003 0.00002 -0.00001 3.57682 R14 3.58451 0.00000 0.00000 0.00000 0.00001 3.58452 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R17 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R20 2.07058 0.00000 0.00000 -0.00001 0.00000 2.07058 R21 2.66161 0.00000 0.00000 0.00000 0.00000 2.66160 R22 2.65797 -0.00001 0.00001 -0.00001 0.00000 2.65797 R23 2.63638 0.00000 0.00000 0.00000 0.00001 2.63639 R24 2.05770 0.00000 0.00000 -0.00001 -0.00001 2.05770 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 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 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05514 0.00000 0.00000 -0.00001 0.00000 2.05514 R32 2.07559 0.00000 0.00000 0.00000 0.00001 2.07560 R33 2.07675 0.00000 0.00000 -0.00001 0.00000 2.07675 R34 2.06730 0.00000 0.00000 0.00000 -0.00001 2.06729 A1 2.23004 0.00001 0.00001 0.00003 0.00004 2.23008 A2 2.04712 -0.00001 -0.00001 -0.00003 -0.00003 2.04709 A3 2.00599 0.00000 0.00000 0.00000 0.00000 2.00598 A4 2.25041 0.00001 0.00000 0.00000 0.00000 2.25041 A5 2.03900 -0.00001 -0.00001 -0.00003 -0.00004 2.03896 A6 1.99364 0.00000 0.00001 0.00003 0.00004 1.99368 A7 1.91320 -0.00001 0.00001 -0.00001 -0.00001 1.91319 A8 1.93702 0.00006 0.00003 0.00010 0.00012 1.93714 A9 1.92639 -0.00005 0.00009 -0.00008 0.00001 1.92640 A10 1.88233 0.00016 0.00002 0.00009 0.00012 1.88244 A11 1.84595 -0.00015 -0.00004 -0.00004 -0.00009 1.84586 A12 1.95593 -0.00002 -0.00010 -0.00006 -0.00016 1.95577 A13 1.93721 0.00000 0.00000 0.00003 0.00003 1.93723 A14 1.94577 0.00000 0.00000 0.00001 0.00001 1.94578 A15 1.94325 0.00000 -0.00001 -0.00002 -0.00003 1.94322 A16 1.88578 0.00000 0.00000 0.00000 0.00001 1.88578 A17 1.87063 0.00000 0.00000 -0.00002 -0.00002 1.87061 A18 1.87805 0.00000 0.00000 0.00000 0.00001 1.87806 A19 1.92056 0.00000 0.00003 -0.00004 -0.00001 1.92055 A20 1.90948 0.00000 0.00007 0.00003 0.00010 1.90958 A21 1.89841 0.00000 -0.00011 0.00007 -0.00004 1.89837 A22 1.91097 0.00000 0.00000 -0.00002 -0.00001 1.91095 A23 1.91672 0.00000 -0.00002 -0.00005 -0.00007 1.91666 A24 1.90758 0.00000 0.00002 0.00001 0.00004 1.90762 A25 1.94148 0.00000 0.00000 -0.00004 -0.00004 1.94144 A26 1.92650 0.00000 0.00002 -0.00001 0.00001 1.92652 A27 1.96298 0.00000 -0.00003 0.00002 -0.00001 1.96297 A28 1.87494 0.00000 0.00000 0.00006 0.00006 1.87500 A29 1.87816 0.00000 -0.00001 -0.00001 -0.00002 1.87814 A30 1.87617 0.00000 0.00001 -0.00001 0.00000 1.87617 A31 1.93532 0.00000 -0.00001 0.00001 0.00000 1.93532 A32 1.95464 -0.00001 0.00002 0.00003 0.00005 1.95469 A33 1.93080 0.00000 0.00003 -0.00005 -0.00002 1.93077 A34 1.87538 0.00000 -0.00001 0.00003 0.00002 1.87540 A35 1.88675 0.00000 0.00000 0.00000 0.00000 1.88675 A36 1.87822 0.00000 -0.00002 -0.00003 -0.00005 1.87817 A37 2.10522 0.00001 0.00003 0.00008 0.00011 2.10533 A38 2.13151 -0.00001 -0.00003 -0.00007 -0.00010 2.13141 A39 2.04639 0.00000 0.00000 -0.00002 -0.00002 2.04637 A40 2.12240 0.00000 0.00000 0.00001 0.00000 2.12240 A41 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A42 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A43 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A44 2.09397 0.00000 -0.00001 -0.00001 -0.00002 2.09395 A45 2.09552 0.00000 0.00001 0.00000 0.00001 2.09553 A46 2.08773 0.00000 0.00000 -0.00001 -0.00001 2.08772 A47 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A50 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A51 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09277 A52 2.12137 0.00000 0.00000 0.00001 0.00002 2.12139 A53 2.08977 0.00000 -0.00001 0.00000 -0.00001 2.08976 A54 2.07204 0.00000 0.00001 -0.00001 0.00000 2.07204 A55 1.93366 0.00000 -0.00001 0.00002 0.00001 1.93367 A56 1.94032 0.00000 0.00000 -0.00002 -0.00001 1.94030 A57 1.96820 0.00000 0.00000 0.00002 0.00002 1.96821 A58 1.85845 0.00000 -0.00001 0.00001 -0.00001 1.85845 A59 1.88168 0.00000 0.00001 -0.00001 0.00000 1.88168 A60 1.87679 0.00000 0.00001 -0.00001 0.00000 1.87679 D1 0.02793 -0.00011 0.00011 -0.00005 0.00006 0.02799 D2 -3.13293 0.00011 0.00009 0.00000 0.00009 -3.13284 D3 -3.12345 -0.00011 0.00003 0.00000 0.00003 -3.12342 D4 -0.00113 0.00011 0.00000 0.00006 0.00006 -0.00107 D5 2.20865 0.00000 -0.00025 -0.00058 -0.00083 2.20782 D6 -2.01163 0.00000 -0.00027 -0.00057 -0.00084 -2.01247 D7 0.09775 0.00000 -0.00025 -0.00059 -0.00085 0.09691 D8 -0.92335 0.00000 -0.00016 -0.00064 -0.00080 -0.92415 D9 1.13956 0.00000 -0.00018 -0.00063 -0.00082 1.13875 D10 -3.03425 0.00000 -0.00017 -0.00065 -0.00082 -3.03506 D11 -0.26180 0.00044 0.00000 0.00000 0.00000 -0.26180 D12 -2.33921 0.00021 -0.00005 -0.00017 -0.00022 -2.33943 D13 1.76466 0.00023 0.00000 -0.00011 -0.00010 1.76456 D14 2.89865 0.00022 0.00003 -0.00005 -0.00003 2.89862 D15 0.82124 -0.00001 -0.00002 -0.00022 -0.00025 0.82099 D16 -1.35808 0.00001 0.00003 -0.00016 -0.00013 -1.35821 D17 1.04820 0.00005 0.00031 0.00038 0.00069 1.04889 D18 -3.13174 0.00005 0.00032 0.00040 0.00072 -3.13102 D19 -1.03420 0.00005 0.00032 0.00040 0.00072 -1.03348 D20 -1.04767 -0.00007 0.00027 0.00027 0.00054 -1.04712 D21 1.05557 -0.00007 0.00028 0.00030 0.00058 1.05615 D22 -3.13007 -0.00007 0.00028 0.00029 0.00058 -3.12949 D23 -3.07243 0.00002 0.00037 0.00030 0.00067 -3.07176 D24 -0.96919 0.00002 0.00038 0.00033 0.00071 -0.96848 D25 1.12836 0.00002 0.00038 0.00032 0.00070 1.12906 D26 1.03603 0.00005 0.00049 0.00001 0.00050 1.03653 D27 -1.06418 0.00005 0.00042 0.00004 0.00046 -1.06372 D28 3.13640 0.00005 0.00041 -0.00003 0.00038 3.13678 D29 3.10407 -0.00007 0.00052 -0.00007 0.00045 3.10451 D30 1.00386 -0.00007 0.00045 -0.00004 0.00041 1.00426 D31 -1.07875 -0.00007 0.00044 -0.00011 0.00033 -1.07842 D32 -1.13245 0.00002 0.00046 -0.00001 0.00045 -1.13200 D33 3.05053 0.00002 0.00039 0.00002 0.00041 3.05093 D34 0.96792 0.00002 0.00038 -0.00005 0.00033 0.96825 D35 3.12334 0.00000 -0.00004 -0.00007 -0.00010 3.12324 D36 -1.08023 0.00000 -0.00002 -0.00003 -0.00004 -1.08028 D37 1.01502 0.00000 -0.00001 -0.00004 -0.00005 1.01497 D38 -1.06053 0.00000 0.00007 -0.00007 0.00000 -1.06053 D39 1.01908 0.00000 0.00009 -0.00003 0.00006 1.01914 D40 3.11433 0.00000 0.00010 -0.00004 0.00006 3.11439 D41 1.03407 0.00000 0.00010 -0.00010 0.00000 1.03407 D42 3.11368 0.00000 0.00011 -0.00005 0.00006 3.11374 D43 -1.07426 0.00000 0.00012 -0.00007 0.00006 -1.07420 D44 3.09289 0.00000 0.00012 0.00025 0.00037 3.09326 D45 -1.09556 0.00000 0.00011 0.00032 0.00043 -1.09513 D46 0.99967 0.00000 0.00012 0.00027 0.00038 1.00006 D47 0.98683 0.00000 0.00004 0.00029 0.00033 0.98716 D48 3.08156 0.00000 0.00003 0.00036 0.00039 3.08195 D49 -1.10639 0.00000 0.00003 0.00031 0.00035 -1.10604 D50 -1.11336 0.00000 0.00005 0.00035 0.00040 -1.11296 D51 0.98137 0.00000 0.00004 0.00042 0.00046 0.98184 D52 3.07661 0.00000 0.00004 0.00037 0.00042 3.07702 D53 1.17496 0.00000 -0.00013 0.00211 0.00199 1.17694 D54 -1.95390 0.00000 -0.00010 0.00229 0.00218 -1.95172 D55 -3.00549 0.00000 -0.00018 0.00208 0.00190 -3.00359 D56 0.14884 0.00000 -0.00015 0.00225 0.00210 0.15094 D57 -0.90883 0.00000 -0.00017 0.00204 0.00187 -0.90697 D58 2.24549 0.00000 -0.00014 0.00221 0.00206 2.24756 D59 -3.12871 0.00000 0.00001 0.00019 0.00020 -3.12851 D60 0.01493 0.00000 0.00003 0.00022 0.00025 0.01517 D61 0.00075 0.00000 -0.00001 0.00003 0.00002 0.00076 D62 -3.13880 0.00000 0.00000 0.00006 0.00006 -3.13874 D63 3.12977 0.00000 -0.00003 -0.00018 -0.00020 3.12957 D64 -0.01415 0.00000 0.00001 -0.00020 -0.00019 -0.01434 D65 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D66 3.13978 0.00000 0.00003 -0.00004 0.00000 3.13977 D67 -0.00125 0.00000 0.00001 -0.00001 0.00000 -0.00126 D68 -3.14112 0.00000 -0.00001 0.00001 0.00001 -3.14111 D69 3.13832 0.00000 0.00000 -0.00004 -0.00004 3.13828 D70 -0.00155 0.00000 -0.00002 -0.00001 -0.00003 -0.00158 D71 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D72 -3.14034 0.00000 -0.00002 0.00003 0.00000 -3.14033 D73 3.14036 0.00000 0.00002 -0.00005 -0.00003 3.14033 D74 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D75 0.00074 0.00000 -0.00002 0.00003 0.00002 0.00076 D76 -3.14013 0.00000 -0.00002 0.00004 0.00002 -3.14011 D77 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D78 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D79 -0.00125 0.00000 0.00002 -0.00002 -0.00001 -0.00126 D80 -3.14054 0.00000 -0.00002 0.00001 -0.00001 -3.14056 D81 3.13962 0.00000 0.00002 -0.00003 0.00000 3.13961 D82 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004793 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-2.180923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089536 0.453843 -0.098382 2 6 0 0.644928 -0.195476 0.935812 3 6 0 1.764060 0.247533 1.840455 4 1 0 2.285023 1.104523 1.390550 5 6 0 2.797058 -0.884380 2.038020 6 1 0 3.238670 -1.185147 1.079868 7 1 0 3.609638 -0.574209 2.703680 8 1 0 2.332297 -1.777361 2.475268 9 14 0 1.059622 0.884467 3.516120 10 6 0 0.074176 -0.489592 4.370279 11 1 0 -0.320752 -0.153394 5.336266 12 1 0 -0.780542 -0.787439 3.751796 13 1 0 0.677503 -1.386573 4.552675 14 6 0 -0.070936 2.369128 3.199559 15 1 0 -0.524505 2.721171 4.133524 16 1 0 0.473183 3.213172 2.759676 17 1 0 -0.878207 2.099336 2.509564 18 6 0 2.504871 1.421407 4.621099 19 6 0 3.288256 2.542192 4.283596 20 6 0 4.365264 2.945937 5.073150 21 6 0 4.687349 2.233612 6.230491 22 6 0 3.927204 1.119881 6.588618 23 6 0 2.851588 0.722149 5.791215 24 1 0 2.272814 -0.148479 6.090802 25 1 0 4.170580 0.560743 7.488843 26 1 0 5.525131 2.545938 6.848816 27 1 0 4.952057 3.815718 4.787836 28 1 0 3.055474 3.115978 3.387909 29 6 0 0.468192 1.799799 -0.651378 30 1 0 0.662041 1.737359 -1.730689 31 1 0 -0.346987 2.525470 -0.522490 32 1 0 1.359838 2.217724 -0.174868 33 1 0 -0.731099 -0.042389 -0.617890 34 1 0 0.231257 -1.175997 1.181671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341503 0.000000 3 C 2.570152 1.505687 0.000000 4 H 2.731385 2.141657 1.099204 0.000000 5 C 3.699424 2.514184 1.545103 2.153401 0.000000 6 H 3.740536 2.779875 2.192154 2.499711 1.097059 7 H 4.615145 3.472507 2.196947 2.509394 1.095260 8 H 4.078226 2.778400 2.196833 3.079627 1.097544 9 Si 3.767111 2.827762 1.926076 2.463347 2.886569 10 C 4.567191 3.493970 3.130347 4.038296 3.606851 11 H 5.483837 4.505364 4.089973 4.892964 4.597119 12 H 4.137836 3.211254 3.346549 4.307284 3.968079 13 H 5.036385 3.808080 3.347693 4.334596 3.326891 14 C 3.817130 3.494882 3.116976 3.228356 4.489975 15 H 4.840129 4.483276 4.076099 4.246282 5.331409 16 H 3.991187 3.869736 3.362491 3.098979 4.765618 17 H 3.231958 3.172191 3.295218 3.499696 4.757362 18 C 5.389204 4.433400 3.107855 3.253490 3.474812 19 C 5.813325 5.068498 3.682061 3.382763 4.126170 20 C 7.158011 6.389597 4.949542 4.612998 5.132505 21 C 8.022599 7.090506 5.635827 5.520059 5.556247 22 C 7.738686 6.667662 5.290107 5.451322 5.099238 23 C 6.510627 5.411684 4.125104 4.453432 4.082937 24 H 6.590562 5.406122 4.298966 4.864416 4.152279 25 H 8.615819 7.479594 6.147661 6.406263 5.804000 26 H 9.065656 8.142196 6.671732 6.509120 6.507935 27 H 7.669514 7.034140 5.619816 5.099530 5.856315 28 H 5.295090 4.773808 3.505759 2.937515 4.229875 29 C 1.503589 2.555685 3.209054 2.820239 4.456601 30 H 2.153974 3.293383 4.023319 3.574449 5.063100 31 H 2.159179 3.242542 3.902438 3.550533 5.297953 32 H 2.175039 2.751043 2.847205 2.132068 4.072533 33 H 1.090677 2.081075 3.514731 3.800819 4.495631 34 H 2.077258 1.092242 2.193153 3.076095 2.720609 6 7 8 9 10 6 H 0.000000 7 H 1.774156 0.000000 8 H 1.766174 1.769561 0.000000 9 Si 3.868704 3.048011 3.128641 0.000000 10 C 4.617859 3.909502 3.216912 1.894394 0.000000 11 H 5.643662 4.749269 4.226256 2.509087 1.096416 12 H 4.842668 4.518594 3.507026 2.497402 1.096256 13 H 4.319785 3.560356 2.684526 2.525487 1.096288 14 C 5.299005 4.738750 4.847009 1.892774 3.092558 15 H 6.224598 5.476780 5.581032 2.502825 3.274671 16 H 5.460301 4.917798 5.333161 2.517734 4.057549 17 H 5.457155 5.227454 5.033616 2.498849 3.327437 18 C 4.457903 2.979847 3.855708 1.896847 3.102113 19 C 4.915220 3.508757 4.779377 2.881646 4.419224 20 C 5.855029 4.310079 5.761205 4.195387 5.541689 21 C 6.349449 4.635053 5.977948 4.727410 5.670767 22 C 6.011119 4.250121 5.278009 4.209357 4.728346 23 C 5.097489 3.433373 4.184819 2.900611 3.346848 24 H 5.207400 3.666189 3.965965 3.027838 2.812574 25 H 6.707574 4.949804 5.829404 5.056223 5.254444 26 H 7.240833 5.530514 6.929143 5.814475 6.713457 27 H 6.457041 5.041552 6.594971 5.035926 6.519492 28 H 4.884700 3.793777 5.029977 2.996583 4.780515 29 C 4.425230 5.173104 5.103614 4.307628 5.532955 30 H 4.804091 5.804766 5.730017 5.330526 6.521250 31 H 5.403070 5.972526 5.888928 4.580591 5.762565 32 H 4.084594 4.598101 4.891789 3.935873 5.444341 33 H 4.466245 5.491599 4.686379 4.599541 5.072502 34 H 3.009150 3.753947 2.539568 3.222010 3.265432 11 12 13 14 15 11 H 0.000000 12 H 1.767475 0.000000 13 H 1.769536 1.768124 0.000000 14 C 3.315274 3.282137 4.061572 0.000000 15 H 3.122696 3.538590 4.300473 1.096335 0.000000 16 H 4.313109 4.308250 4.941077 1.096346 1.767740 17 H 3.657293 3.144225 4.329676 1.095704 1.774550 18 C 3.312945 4.053224 3.350926 3.090911 3.332302 19 C 4.625931 5.284352 4.724789 3.534015 3.819909 20 C 5.624396 6.493335 5.713241 4.850043 4.984301 21 C 5.619476 6.720752 5.656825 5.643243 5.639008 22 C 4.608117 5.817929 4.581259 5.388085 5.330041 23 C 3.322242 4.430627 3.272207 4.239147 4.259347 24 H 2.701099 3.899001 2.538451 4.493417 4.459914 25 H 5.031465 6.347971 4.961322 6.297513 6.161935 26 H 6.614268 7.775889 6.651046 6.683136 6.633372 27 H 6.622472 7.424630 6.737280 5.463123 5.623068 28 H 5.087612 5.484898 5.223447 3.219892 3.678052 29 C 6.347383 5.257478 6.105648 3.929950 4.972892 30 H 7.381239 6.205908 7.017112 5.024315 6.063396 31 H 6.442206 5.425206 6.489296 3.735545 4.663505 32 H 6.230504 5.388035 5.983829 3.668351 4.729318 33 H 5.969311 4.433023 5.525010 4.563348 5.500534 34 H 4.314057 2.789310 3.406926 4.090367 4.946972 16 17 18 19 20 16 H 0.000000 17 H 1.769023 0.000000 18 C 3.286803 4.045168 0.000000 19 C 3.270655 4.550025 1.408460 0.000000 20 C 4.535622 5.897686 2.447367 1.395117 0.000000 21 C 5.546647 6.696174 2.830730 2.417247 1.396634 22 C 5.565332 6.378871 2.446442 2.782867 2.413094 23 C 4.588271 5.155312 1.406536 2.403362 2.784253 24 H 5.063178 5.273223 2.162966 3.396591 3.871612 25 H 6.562861 7.256083 3.426264 3.870174 3.400386 26 H 6.533639 7.747987 3.917814 3.403524 2.158305 27 H 4.953464 6.490645 3.427718 2.155078 1.087313 28 H 2.659389 4.156790 2.166909 1.088886 2.141144 29 C 3.692280 3.448778 5.664825 5.732179 7.019331 30 H 4.730441 4.525831 6.621258 6.611837 7.840073 31 H 3.452279 3.107594 5.984025 6.026088 7.327570 32 H 3.223139 3.497004 4.994649 4.868468 6.091352 33 H 4.843235 3.793362 6.329392 6.845425 8.203105 34 H 4.670485 3.704324 4.872934 5.726440 7.015979 21 22 23 24 25 21 C 0.000000 22 C 1.395160 0.000000 23 C 2.418161 1.396779 0.000000 24 H 3.394679 2.143260 1.087532 0.000000 25 H 2.156151 1.087324 2.155861 2.461510 0.000000 26 H 1.087084 2.157478 3.404785 4.290925 2.487055 27 H 2.157402 3.400099 3.871551 4.958924 4.301280 28 H 3.394387 3.871544 3.398215 4.309858 4.958866 29 C 8.083910 8.052613 6.953337 7.246340 9.028075 30 H 8.934751 8.958428 7.899608 8.205286 9.934488 31 H 8.428077 8.415001 7.303815 7.599276 9.404788 32 H 7.218117 7.317197 6.328997 6.759517 8.329366 33 H 9.024416 8.659354 7.382194 7.351279 9.492594 34 H 7.548031 6.940184 5.631783 5.415101 7.636423 26 27 28 29 30 26 H 0.000000 27 H 2.487648 0.000000 28 H 4.289758 2.458955 0.000000 29 C 9.076467 7.331713 4.974152 0.000000 30 H 9.895017 8.075580 5.816284 1.098358 0.000000 31 H 9.424348 7.612107 5.216959 1.098967 1.760398 32 H 8.172486 6.331355 4.046656 1.093963 1.771511 33 H 10.079263 8.741003 6.352940 2.198426 2.519259 34 H 8.602002 7.759356 5.591488 3.503080 4.141867 31 32 33 34 31 H 0.000000 32 H 1.768841 0.000000 33 H 2.598180 3.110691 0.000000 34 H 4.115749 3.825080 2.334441 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0657561 0.3363259 0.3205596 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.7037055143 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000103 0.000015 -0.000013 Rot= 1.000000 -0.000002 -0.000010 -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) = -796.941887536 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 0.000377608 -0.000233746 -0.000351497 2 6 -0.000660552 0.000453262 0.000609273 3 6 0.000648388 -0.000570903 -0.000527777 4 1 -0.000352778 0.000356074 0.000265731 5 6 0.000005553 -0.000000348 0.000000300 6 1 0.000005777 0.000005265 -0.000000794 7 1 0.000003359 0.000005112 0.000000503 8 1 0.000007246 0.000002907 -0.000002715 9 14 0.000004427 0.000000549 0.000001044 10 6 -0.000000664 -0.000011373 0.000000898 11 1 0.000001851 -0.000005305 -0.000003351 12 1 0.000004014 -0.000004319 -0.000003599 13 1 0.000004090 -0.000002324 -0.000002808 14 6 -0.000008729 0.000003247 -0.000006379 15 1 -0.000003789 -0.000008359 0.000000813 16 1 -0.000001386 -0.000005814 0.000002228 17 1 -0.000001181 -0.000005830 0.000002739 18 6 -0.000001911 0.000000820 -0.000000002 19 6 -0.000005093 0.000002262 0.000001474 20 6 -0.000004148 0.000002558 0.000005754 21 6 -0.000004774 0.000005487 0.000002433 22 6 -0.000003086 0.000000498 0.000002221 23 6 -0.000003074 0.000001466 -0.000000128 24 1 0.000000347 -0.000002246 -0.000000489 25 1 -0.000002633 0.000000438 0.000001125 26 1 -0.000006032 0.000004406 0.000004040 27 1 -0.000007609 0.000005585 0.000004632 28 1 -0.000004345 0.000002604 0.000002734 29 6 -0.000001468 -0.000001419 -0.000000652 30 1 0.000002398 0.000002236 -0.000000330 31 1 0.000000268 -0.000002112 -0.000001482 32 1 -0.000000420 0.000003667 0.000001786 33 1 0.000003743 -0.000001782 -0.000002145 34 1 0.000004603 -0.000002561 -0.000005578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660552 RMS 0.000162149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436786 RMS 0.000052438 Search for a local minimum. Step number 5 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 5 DE= -2.62D-08 DEPred=-2.18D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.00D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00041 0.00113 0.00130 0.00159 0.00224 Eigenvalues --- 0.00351 0.01209 0.01259 0.01876 0.02049 Eigenvalues --- 0.02054 0.02148 0.02195 0.02315 0.02422 Eigenvalues --- 0.02444 0.02519 0.02612 0.02866 0.03104 Eigenvalues --- 0.03225 0.03520 0.03948 0.03991 0.04479 Eigenvalues --- 0.04746 0.04992 0.05230 0.05394 0.05499 Eigenvalues --- 0.06813 0.06869 0.08129 0.08217 0.10943 Eigenvalues --- 0.11670 0.12280 0.12817 0.13131 0.13261 Eigenvalues --- 0.13341 0.13769 0.14070 0.14292 0.14536 Eigenvalues --- 0.14816 0.15018 0.15584 0.15651 0.15880 Eigenvalues --- 0.15983 0.16027 0.16477 0.16698 0.16841 Eigenvalues --- 0.17076 0.18569 0.19547 0.19673 0.19908 Eigenvalues --- 0.20133 0.21722 0.21913 0.22037 0.23356 Eigenvalues --- 0.27779 0.31577 0.32647 0.33483 0.33771 Eigenvalues --- 0.33856 0.33948 0.34017 0.34063 0.34179 Eigenvalues --- 0.34231 0.34342 0.34451 0.34501 0.34590 Eigenvalues --- 0.34727 0.34857 0.35113 0.35127 0.35140 Eigenvalues --- 0.35156 0.35207 0.35326 0.35550 0.41563 Eigenvalues --- 0.41772 0.45561 0.45846 0.46754 0.60510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.60929871D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13137 -0.09212 -0.07377 0.03452 Iteration 1 RMS(Cart)= 0.00014417 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 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 2.53507 0.00000 0.00000 0.00000 0.00000 2.53508 R2 2.84137 0.00000 -0.00001 0.00000 -0.00001 2.84136 R3 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R4 2.84534 0.00000 -0.00001 0.00000 -0.00001 2.84533 R5 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R6 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 R7 2.91982 0.00000 0.00000 0.00001 0.00001 2.91983 R8 3.63976 0.00000 0.00001 0.00000 0.00001 3.63977 R9 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 R10 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R11 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 R12 3.57989 0.00000 0.00000 0.00001 0.00002 3.57990 R13 3.57682 0.00000 -0.00001 0.00002 0.00001 3.57683 R14 3.58452 0.00000 0.00000 -0.00001 -0.00001 3.58452 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R17 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R20 2.07058 0.00000 0.00000 -0.00001 -0.00001 2.07057 R21 2.66160 0.00000 0.00000 0.00000 0.00000 2.66160 R22 2.65797 0.00000 0.00000 0.00000 0.00000 2.65797 R23 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 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 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07560 0.00000 0.00000 0.00000 0.00001 2.07560 R33 2.07675 0.00000 0.00000 0.00000 -0.00001 2.07674 R34 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A1 2.23008 0.00000 0.00001 0.00001 0.00002 2.23010 A2 2.04709 0.00000 -0.00001 0.00000 -0.00001 2.04708 A3 2.00598 0.00000 -0.00001 0.00000 -0.00001 2.00597 A4 2.25041 0.00001 0.00001 0.00001 0.00002 2.25042 A5 2.03896 0.00000 -0.00001 -0.00002 -0.00003 2.03893 A6 1.99368 0.00000 0.00001 0.00001 0.00001 1.99369 A7 1.91319 0.00000 0.00001 -0.00001 0.00000 1.91320 A8 1.93714 0.00005 0.00002 -0.00001 0.00001 1.93715 A9 1.92640 -0.00005 0.00001 0.00002 0.00003 1.92643 A10 1.88244 0.00015 0.00004 -0.00004 0.00001 1.88245 A11 1.84586 -0.00015 -0.00005 0.00003 -0.00002 1.84584 A12 1.95577 0.00000 -0.00003 0.00000 -0.00003 1.95574 A13 1.93723 0.00000 0.00000 0.00000 0.00000 1.93723 A14 1.94578 0.00000 0.00000 -0.00001 -0.00001 1.94578 A15 1.94322 0.00000 0.00000 0.00000 0.00000 1.94322 A16 1.88578 0.00000 0.00000 0.00000 0.00000 1.88579 A17 1.87061 0.00000 0.00000 0.00000 0.00000 1.87061 A18 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A19 1.92055 0.00000 0.00001 0.00000 0.00001 1.92056 A20 1.90958 0.00000 0.00001 0.00001 0.00002 1.90960 A21 1.89837 0.00000 -0.00001 0.00000 -0.00001 1.89836 A22 1.91095 0.00000 0.00001 0.00000 0.00001 1.91096 A23 1.91666 0.00000 -0.00002 0.00000 -0.00001 1.91664 A24 1.90762 0.00000 0.00000 -0.00001 -0.00001 1.90761 A25 1.94144 0.00000 -0.00001 -0.00001 -0.00002 1.94142 A26 1.92652 0.00000 0.00001 -0.00001 -0.00001 1.92651 A27 1.96297 0.00000 -0.00001 0.00001 0.00000 1.96297 A28 1.87500 0.00000 0.00001 0.00000 0.00001 1.87501 A29 1.87814 0.00000 0.00000 0.00000 0.00000 1.87815 A30 1.87617 0.00000 0.00001 0.00001 0.00001 1.87618 A31 1.93532 0.00000 0.00000 -0.00003 -0.00003 1.93529 A32 1.95469 -0.00001 -0.00001 -0.00003 -0.00004 1.95465 A33 1.93077 0.00000 0.00001 0.00001 0.00003 1.93080 A34 1.87540 0.00000 0.00000 0.00002 0.00002 1.87542 A35 1.88675 0.00000 -0.00001 0.00001 0.00000 1.88675 A36 1.87817 0.00000 0.00000 0.00003 0.00003 1.87820 A37 2.10533 0.00000 0.00002 0.00001 0.00003 2.10536 A38 2.13141 0.00000 -0.00002 -0.00001 -0.00003 2.13139 A39 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A40 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A41 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A42 2.06925 0.00000 0.00000 0.00000 0.00000 2.06924 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A44 2.09395 0.00000 0.00000 0.00000 -0.00001 2.09395 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A46 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A47 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A50 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A51 2.09277 0.00000 0.00000 0.00000 -0.00001 2.09276 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A54 2.07204 0.00000 0.00000 0.00000 0.00000 2.07203 A55 1.93367 0.00000 0.00000 0.00000 0.00000 1.93368 A56 1.94030 0.00000 -0.00001 0.00000 -0.00001 1.94030 A57 1.96821 0.00000 0.00001 0.00000 0.00001 1.96823 A58 1.85845 0.00000 0.00000 -0.00001 -0.00001 1.85844 A59 1.88168 0.00000 0.00000 -0.00001 0.00000 1.88167 A60 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 D1 0.02799 -0.00011 -0.00001 0.00001 0.00001 0.02800 D2 -3.13284 0.00011 0.00003 0.00000 0.00003 -3.13281 D3 -3.12342 -0.00011 -0.00001 0.00000 -0.00001 -3.12343 D4 -0.00107 0.00011 0.00003 -0.00001 0.00002 -0.00105 D5 2.20782 0.00000 -0.00017 -0.00030 -0.00048 2.20734 D6 -2.01247 0.00000 -0.00018 -0.00031 -0.00049 -2.01296 D7 0.09691 0.00000 -0.00018 -0.00030 -0.00048 0.09643 D8 -0.92415 0.00000 -0.00017 -0.00029 -0.00046 -0.92461 D9 1.13875 0.00000 -0.00018 -0.00029 -0.00047 1.13827 D10 -3.03506 0.00000 -0.00018 -0.00028 -0.00047 -3.03553 D11 -0.26180 0.00044 0.00000 0.00000 0.00000 -0.26180 D12 -2.33943 0.00022 -0.00007 0.00005 -0.00002 -2.33944 D13 1.76456 0.00022 -0.00005 0.00005 -0.00001 1.76455 D14 2.89862 0.00022 -0.00004 0.00001 -0.00002 2.89860 D15 0.82099 0.00000 -0.00011 0.00007 -0.00004 0.82095 D16 -1.35821 0.00000 -0.00009 0.00006 -0.00003 -1.35824 D17 1.04889 0.00005 0.00013 -0.00005 0.00007 1.04896 D18 -3.13102 0.00005 0.00013 -0.00006 0.00008 -3.13095 D19 -1.03348 0.00005 0.00013 -0.00006 0.00007 -1.03341 D20 -1.04712 -0.00007 0.00008 -0.00002 0.00006 -1.04707 D21 1.05615 -0.00007 0.00008 -0.00002 0.00006 1.05621 D22 -3.12949 -0.00007 0.00008 -0.00002 0.00006 -3.12944 D23 -3.07176 0.00002 0.00013 -0.00003 0.00010 -3.07166 D24 -0.96848 0.00002 0.00013 -0.00003 0.00010 -0.96838 D25 1.12906 0.00002 0.00013 -0.00003 0.00010 1.12916 D26 1.03653 0.00005 0.00009 -0.00007 0.00002 1.03655 D27 -1.06372 0.00005 0.00007 -0.00008 -0.00001 -1.06373 D28 3.13678 0.00005 0.00007 -0.00007 0.00000 3.13678 D29 3.10451 -0.00007 0.00007 -0.00005 0.00002 3.10454 D30 1.00426 -0.00007 0.00005 -0.00006 0.00000 1.00426 D31 -1.07842 -0.00007 0.00005 -0.00005 0.00001 -1.07842 D32 -1.13200 0.00002 0.00008 -0.00008 0.00000 -1.13200 D33 3.05093 0.00002 0.00006 -0.00008 -0.00002 3.05091 D34 0.96825 0.00002 0.00005 -0.00007 -0.00002 0.96823 D35 3.12324 0.00000 -0.00005 0.00000 -0.00005 3.12319 D36 -1.08028 0.00000 -0.00005 -0.00001 -0.00005 -1.08033 D37 1.01497 0.00000 -0.00004 0.00000 -0.00004 1.01493 D38 -1.06053 0.00000 -0.00003 0.00002 -0.00002 -1.06054 D39 1.01914 0.00000 -0.00002 0.00000 -0.00002 1.01912 D40 3.11439 0.00000 -0.00002 0.00001 -0.00001 3.11438 D41 1.03407 0.00000 -0.00003 0.00000 -0.00003 1.03403 D42 3.11374 0.00000 -0.00003 -0.00001 -0.00004 3.11370 D43 -1.07420 0.00000 -0.00002 -0.00001 -0.00003 -1.07423 D44 3.09326 0.00000 0.00006 0.00009 0.00014 3.09340 D45 -1.09513 0.00000 0.00005 0.00007 0.00012 -1.09501 D46 1.00006 0.00000 0.00006 0.00009 0.00015 1.00020 D47 0.98716 0.00000 0.00004 0.00008 0.00011 0.98727 D48 3.08195 0.00000 0.00003 0.00006 0.00009 3.08204 D49 -1.10604 0.00000 0.00004 0.00008 0.00012 -1.10593 D50 -1.11296 0.00000 0.00005 0.00009 0.00014 -1.11282 D51 0.98184 0.00000 0.00004 0.00007 0.00011 0.98195 D52 3.07702 0.00000 0.00005 0.00009 0.00014 3.07716 D53 1.17694 0.00000 0.00008 -0.00012 -0.00004 1.17690 D54 -1.95172 0.00000 0.00009 -0.00013 -0.00004 -1.95176 D55 -3.00359 0.00000 0.00007 -0.00011 -0.00004 -3.00363 D56 0.15094 0.00000 0.00009 -0.00013 -0.00004 0.15090 D57 -0.90697 0.00000 0.00007 -0.00012 -0.00005 -0.90702 D58 2.24756 0.00000 0.00009 -0.00014 -0.00005 2.24751 D59 -3.12851 0.00000 0.00001 -0.00001 0.00000 -3.12851 D60 0.01517 0.00000 0.00001 -0.00002 -0.00001 0.01516 D61 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D62 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D63 3.12957 0.00000 -0.00001 0.00001 0.00000 3.12956 D64 -0.01434 0.00000 0.00000 0.00001 0.00001 -0.01433 D65 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D66 3.13977 0.00000 0.00002 0.00000 0.00001 3.13978 D67 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00125 D68 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14111 D69 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D70 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D71 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D72 -3.14033 0.00000 -0.00001 0.00000 -0.00001 -3.14034 D73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D74 -0.00048 0.00000 0.00000 0.00000 -0.00001 -0.00049 D75 0.00076 0.00000 -0.00001 0.00000 -0.00001 0.00075 D76 -3.14011 0.00000 -0.00001 0.00000 -0.00001 -3.14012 D77 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D78 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D79 -0.00126 0.00000 0.00001 0.00000 0.00001 -0.00125 D80 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D81 3.13961 0.00000 0.00001 0.00000 0.00001 3.13963 D82 0.00031 0.00000 -0.00001 0.00000 0.00000 0.00031 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.102776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5057 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0992 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5451 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9261 -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) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8944 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8968 -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) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0963 -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) 1.4065 -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) 1.3952 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.7741 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2895 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.9343 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.9389 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8237 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.2293 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.6178 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.99 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.3748 -DE/DX = 0.0 ! ! A10 A(4,3,5) 107.8561 -DE/DX = 0.0001 ! ! A11 A(4,3,9) 105.7598 -DE/DX = -0.0002 ! ! A12 A(5,3,9) 112.0573 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9953 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4851 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3383 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0473 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1781 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6048 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0391 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.4109 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7684 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4895 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8163 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2985 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2361 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.3812 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.47 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4299 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6098 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4964 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8859 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9956 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6251 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4527 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1027 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6111 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6268 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1209 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2484 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6045 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8364 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.559 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9606 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9745 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0648 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6177 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1676 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2147 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0222 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.071 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9068 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5465 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7343 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7191 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7912 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1713 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.7704 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4811 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8121 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5321 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 1.6037 -DE/DX = -0.0001 ! ! D2 D(29,1,2,34) -179.4985 -DE/DX = 0.0001 ! ! D3 D(33,1,2,3) -178.9589 -DE/DX = -0.0001 ! ! D4 D(33,1,2,34) -0.0611 -DE/DX = 0.0001 ! ! D5 D(2,1,29,30) 126.4987 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -115.306 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 5.5523 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -52.95 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 65.2453 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -173.8963 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -15.0 -DE/DX = 0.0004 ! ! D12 D(1,2,3,5) -134.0393 -DE/DX = 0.0002 ! ! D13 D(1,2,3,9) 101.1016 -DE/DX = 0.0002 ! ! D14 D(34,2,3,4) 166.0786 -DE/DX = 0.0002 ! ! D15 D(34,2,3,5) 47.0393 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -77.8197 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.0969 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) -179.3944 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -59.214 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -59.9958 -DE/DX = -0.0001 ! ! D21 D(4,3,5,7) 60.5129 -DE/DX = -0.0001 ! ! D22 D(4,3,5,8) -179.3068 -DE/DX = -0.0001 ! ! D23 D(9,3,5,6) -175.9987 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.4899 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.6904 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 59.3889 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -60.9466 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) 179.7243 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 177.8756 -DE/DX = -0.0001 ! ! D30 D(4,3,9,14) 57.5401 -DE/DX = -0.0001 ! ! D31 D(4,3,9,18) -61.789 -DE/DX = -0.0001 ! ! D32 D(5,3,9,10) -64.8589 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 174.8057 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 55.4766 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.9482 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.8953 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.1534 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.7638 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.3926 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.4414 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.2476 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.4041 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.5471 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.2307 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.7464 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.299 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.56 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.5829 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.3717 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.7679 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.2551 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.3004 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.434 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.8251 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.0929 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.6481 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.9653 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.7757 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2503 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8692 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0438 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8366 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.311 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8215 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0282 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8957 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0719 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9725 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.81 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0906 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0271 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9279 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9276 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0274 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0434 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9152 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9984 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0398 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0719 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9408 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8867 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836770 RMS(Int)= 0.00511906 Iteration 2 RMS(Cart)= 0.00013547 RMS(Int)= 0.00511891 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511891 Iteration 1 RMS(Cart)= 0.00501907 RMS(Int)= 0.00310012 Iteration 2 RMS(Cart)= 0.00302328 RMS(Int)= 0.00345048 Iteration 3 RMS(Cart)= 0.00182532 RMS(Int)= 0.00394058 Iteration 4 RMS(Cart)= 0.00110354 RMS(Int)= 0.00430596 Iteration 5 RMS(Cart)= 0.00066770 RMS(Int)= 0.00454610 Iteration 6 RMS(Cart)= 0.00040419 RMS(Int)= 0.00469733 Iteration 7 RMS(Cart)= 0.00024474 RMS(Int)= 0.00479084 Iteration 8 RMS(Cart)= 0.00014822 RMS(Int)= 0.00484815 Iteration 9 RMS(Cart)= 0.00008977 RMS(Int)= 0.00488309 Iteration 10 RMS(Cart)= 0.00005438 RMS(Int)= 0.00490434 Iteration 11 RMS(Cart)= 0.00003294 RMS(Int)= 0.00491724 Iteration 12 RMS(Cart)= 0.00001995 RMS(Int)= 0.00492507 Iteration 13 RMS(Cart)= 0.00001209 RMS(Int)= 0.00492981 Iteration 14 RMS(Cart)= 0.00000732 RMS(Int)= 0.00493269 Iteration 15 RMS(Cart)= 0.00000444 RMS(Int)= 0.00493443 Iteration 16 RMS(Cart)= 0.00000269 RMS(Int)= 0.00493549 Iteration 17 RMS(Cart)= 0.00000163 RMS(Int)= 0.00493613 Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.00493652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089631 0.462430 -0.102845 2 6 0 0.620950 -0.177166 0.949935 3 6 0 1.754359 0.251065 1.843874 4 1 0 2.249729 1.133148 1.413831 5 6 0 2.787983 -0.881848 2.032285 6 1 0 3.229005 -1.175326 1.071602 7 1 0 3.600927 -0.576265 2.699622 8 1 0 2.323925 -1.778241 2.463255 9 14 0 1.055372 0.881502 3.524280 10 6 0 0.078473 -0.497982 4.379536 11 1 0 -0.313153 -0.165481 5.348144 12 1 0 -0.778058 -0.797185 3.764227 13 1 0 0.685650 -1.393362 4.556962 14 6 0 -0.081623 2.363107 3.216530 15 1 0 -0.532003 2.711373 4.153451 16 1 0 0.457651 3.210007 2.776171 17 1 0 -0.891198 2.092271 2.529655 18 6 0 2.503801 1.420627 4.624016 19 6 0 3.281908 2.544849 4.285730 20 6 0 4.361114 2.950276 5.071415 21 6 0 4.690799 2.236218 6.225545 22 6 0 3.936005 1.119073 6.584362 23 6 0 2.858131 0.719688 5.790842 24 1 0 2.283634 -0.153609 6.090897 25 1 0 4.185309 0.558550 7.482103 26 1 0 5.530319 2.549840 6.840850 27 1 0 4.943701 3.822714 4.785590 28 1 0 3.043177 3.120030 3.392504 29 6 0 0.499112 1.790752 -0.676258 30 1 0 0.704954 1.704409 -1.751727 31 1 0 -0.304440 2.533099 -0.571222 32 1 0 1.392259 2.201788 -0.196572 33 1 0 -0.733707 -0.028733 -0.622899 34 1 0 0.200888 -1.154976 1.195772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341540 0.000000 3 C 2.570158 1.505698 0.000000 4 H 2.723269 2.141272 1.099272 0.000000 5 C 3.694181 2.522715 1.545111 2.175411 0.000000 6 H 3.730582 2.795188 2.192162 2.530840 1.097061 7 H 4.611064 3.478642 2.196950 2.530037 1.095261 8 H 4.074008 2.784546 2.196843 3.095639 1.097545 9 Si 3.776813 2.817225 1.926084 2.437993 2.887455 10 C 4.584131 3.487029 3.130375 4.021237 3.605327 11 H 5.501799 4.496324 4.089991 4.871716 4.596210 12 H 4.158577 3.203418 3.346599 4.291625 3.965279 13 H 5.051040 3.807093 3.347704 4.325375 3.324973 14 C 3.828858 3.476212 3.117008 3.193388 4.490747 15 H 4.853888 4.464916 4.076115 4.211216 5.332250 16 H 3.996668 3.851590 3.362435 3.062818 4.767294 17 H 3.247840 3.151580 3.295347 3.468487 4.757009 18 C 5.393475 4.426843 3.107849 3.233030 3.478393 19 C 5.812632 5.061383 3.682052 3.362454 4.130887 20 C 7.155970 6.384068 4.949538 4.597588 5.137726 21 C 8.022817 7.086619 5.635828 5.507103 5.561158 22 C 7.742384 6.664577 5.290107 5.438576 5.103238 23 C 6.516619 5.407745 4.125103 4.438392 4.086146 24 H 6.599667 5.403200 4.298965 4.850963 4.154159 25 H 8.620630 7.477644 6.147657 6.395354 5.807562 26 H 9.064947 8.138879 6.671732 6.497832 6.513001 27 H 7.664875 7.028333 5.619810 5.085273 5.861801 28 H 5.291856 4.764958 3.505747 2.914173 4.234424 29 C 1.503635 2.555788 3.208948 2.804563 4.440488 30 H 2.154054 3.293382 4.017687 3.568393 5.034530 31 H 2.159245 3.242808 3.908840 3.524781 5.291805 32 H 2.175084 2.751149 2.846025 2.114390 4.052735 33 H 1.090679 2.081089 3.514787 3.794618 4.492228 34 H 2.077207 1.092245 2.193231 3.079093 2.732657 6 7 8 9 10 6 H 0.000000 7 H 1.774162 0.000000 8 H 1.766176 1.769562 0.000000 9 Si 3.869219 3.047128 3.131969 0.000000 10 C 4.618125 3.903321 3.217646 1.894405 0.000000 11 H 5.644066 4.743778 4.228210 2.509086 1.096416 12 H 4.842497 4.511950 3.503897 2.497405 1.096255 13 H 4.320177 3.551929 2.686203 2.525496 1.096288 14 C 5.299196 4.740071 4.848179 1.892782 3.092579 15 H 6.224902 5.477525 5.582984 2.502807 3.274715 16 H 5.460504 4.921574 5.335120 2.517712 4.057553 17 H 5.457031 5.227729 5.032125 2.498875 3.327422 18 C 4.459208 2.982373 3.864453 1.896845 3.102103 19 C 4.916617 3.515517 4.788346 2.881665 4.419233 20 C 5.856686 4.317380 5.771612 4.195400 5.541678 21 C 6.351268 4.640044 5.989391 4.727412 5.670727 22 C 6.012873 4.251781 5.289305 4.209345 4.728284 23 C 5.099005 3.433202 4.194980 2.900591 3.346790 24 H 5.208739 3.662601 3.975027 3.027806 2.812487 25 H 6.709349 4.949892 5.840734 5.056201 5.254358 26 H 7.242730 5.535779 6.940936 5.814477 6.713413 27 H 6.458660 5.050279 6.605086 5.035944 6.519489 28 H 4.885816 3.801810 5.037249 2.996621 4.780555 29 C 4.393740 5.159515 5.091580 4.333668 5.565635 30 H 4.757614 5.779502 5.702279 5.351283 6.544876 31 H 5.379268 5.968120 5.891010 4.620606 5.817567 32 H 4.048061 4.580800 4.876813 3.962498 5.473167 33 H 4.459719 5.488897 4.683400 4.607432 5.089616 34 H 3.030730 3.762543 2.549952 3.209258 3.253149 11 12 13 14 15 11 H 0.000000 12 H 1.767478 0.000000 13 H 1.769539 1.768133 0.000000 14 C 3.315289 3.282140 4.061591 0.000000 15 H 3.122735 3.538647 4.300505 1.096335 0.000000 16 H 4.313131 4.308227 4.941073 1.096345 1.767753 17 H 3.657247 3.144189 4.329671 1.095701 1.774548 18 C 3.312903 4.053212 3.350925 3.090906 3.332201 19 C 4.625913 5.284362 4.724789 3.534057 3.819835 20 C 5.624348 6.493327 5.713220 4.850079 4.984207 21 C 5.619388 6.720716 5.656787 5.643251 5.638884 22 C 4.607999 5.817868 4.581210 5.388065 5.329901 23 C 3.322130 4.430569 3.272173 4.239111 4.259210 24 H 2.700949 3.898916 2.538405 4.493361 4.459780 25 H 5.031318 6.347884 4.961253 6.297480 6.161786 26 H 6.614175 7.775848 6.651001 6.683147 6.633246 27 H 6.622437 7.424633 6.737263 5.463175 5.622989 28 H 5.087637 5.484942 5.223466 3.219980 3.678036 29 C 6.385925 5.295894 6.128618 3.977265 5.023627 30 H 7.412234 6.235628 7.028237 5.073083 6.116794 31 H 6.505482 5.487370 6.534190 3.798106 4.733508 32 H 6.265482 5.421443 6.001706 3.721238 4.783843 33 H 5.987397 4.454140 5.541457 4.570266 5.510207 34 H 4.299480 2.771879 3.404323 4.066963 4.922769 16 17 18 19 20 16 H 0.000000 17 H 1.769038 0.000000 18 C 3.286813 4.045178 0.000000 19 C 3.270723 4.550103 1.408461 0.000000 20 C 4.535705 5.897753 2.447367 1.395119 0.000000 21 C 5.546710 6.696194 2.830733 2.417253 1.396635 22 C 5.565363 6.378844 2.446446 2.782875 2.413096 23 C 4.588271 5.155268 1.406538 2.403365 2.784252 24 H 5.063155 5.273138 2.162969 3.396595 3.871611 25 H 6.562885 7.256029 3.426267 3.870183 3.400394 26 H 6.533712 7.748009 3.917817 3.403530 2.158308 27 H 4.953566 6.490741 3.427716 2.155076 1.087314 28 H 2.659494 4.156934 2.166914 1.088888 2.141148 29 C 3.732997 3.507386 5.678791 5.738810 7.021060 30 H 4.778059 4.585671 6.630723 6.618000 7.840596 31 H 3.499146 3.186543 6.009518 6.037550 7.333538 32 H 3.275240 3.557876 5.008373 4.876422 6.093112 33 H 4.843805 3.802902 6.333420 6.844204 8.201030 34 H 4.649373 3.676481 4.867237 5.720946 7.012929 21 22 23 24 25 21 C 0.000000 22 C 1.395162 0.000000 23 C 2.418161 1.396780 0.000000 24 H 3.394679 2.143258 1.087533 0.000000 25 H 2.156160 1.087326 2.155860 2.461502 0.000000 26 H 1.087084 2.157480 3.404786 4.290925 2.487066 27 H 2.157406 3.400104 3.871551 4.958924 4.301291 28 H 3.394393 3.871554 3.398221 4.309866 4.958877 29 C 8.087247 8.061016 6.966744 7.263570 9.036881 30 H 8.933457 8.959503 7.905454 8.212870 9.934258 31 H 8.440178 8.437015 7.332542 7.635468 9.429355 32 H 7.219775 7.322840 6.339915 6.773088 8.334471 33 H 9.025323 8.664195 7.389012 7.361726 9.499088 34 H 7.547060 6.939690 5.629384 5.413208 7.637391 26 27 28 29 30 26 H 0.000000 27 H 2.487654 0.000000 28 H 4.289765 2.458952 0.000000 29 C 9.077233 7.329053 4.979364 0.000000 30 H 9.890970 8.074076 5.825323 1.098390 0.000000 31 H 9.433107 7.609305 5.221317 1.099003 1.760454 32 H 8.171290 6.329461 4.055880 1.093965 1.771520 33 H 10.079415 8.736038 6.348466 2.198457 2.519480 34 H 8.602058 7.756189 5.583897 3.502963 4.137381 31 32 33 34 31 H 0.000000 32 H 1.768875 0.000000 33 H 2.598062 3.110741 0.000000 34 H 4.120622 3.824376 2.334407 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0627537 0.3363604 0.3200419 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 975.4828781919 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.004670 0.001860 0.003201 Rot= 1.000000 -0.000099 -0.000224 0.000000 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) = -796.941788558 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 0.000098434 0.000034951 -0.000101942 2 6 0.002348880 -0.001588896 -0.001558430 3 6 -0.002949807 0.001736847 0.002328467 4 1 0.001915139 -0.001767428 -0.001099911 5 6 0.000070259 0.001389915 -0.001382232 6 1 0.000091286 -0.000085016 -0.000006178 7 1 -0.000046659 0.000075389 -0.000017747 8 1 -0.000244250 0.000283334 -0.000063679 9 14 -0.000248028 -0.000876969 0.000838950 10 6 -0.000079179 0.000142223 0.000262196 11 1 -0.000056215 -0.000090870 0.000033451 12 1 -0.000004282 -0.000012860 0.000005132 13 1 0.000030286 0.000002490 -0.000004862 14 6 0.000041261 -0.000016697 -0.000126769 15 1 0.000054766 -0.000021246 0.000003987 16 1 -0.000023321 0.000042101 -0.000016003 17 1 0.000040602 -0.000013155 -0.000018991 18 6 -0.000018254 0.000061529 0.000007526 19 6 0.000019331 -0.000021553 0.000031877 20 6 0.000011700 0.000008420 0.000001450 21 6 -0.000004288 0.000007388 0.000006301 22 6 -0.000004560 -0.000003315 -0.000007669 23 6 0.000008443 -0.000008302 0.000001731 24 1 -0.000009275 0.000003468 -0.000006963 25 1 -0.000000844 0.000001853 0.000002639 26 1 -0.000006990 0.000007241 0.000004033 27 1 -0.000005403 0.000005987 0.000006103 28 1 -0.000008631 0.000028987 0.000010398 29 6 -0.000279446 0.000132394 0.000187810 30 1 -0.000026369 -0.000066483 0.000036175 31 1 0.000045627 0.000048096 -0.000046845 32 1 0.000018666 0.000021827 -0.000058053 33 1 -0.000140234 0.000106343 0.000145340 34 1 -0.000638644 0.000432006 0.000602708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949807 RMS 0.000645373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488837 RMS 0.000293774 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 --- 0.00041 0.00113 0.00131 0.00159 0.00223 Eigenvalues --- 0.00351 0.01210 0.01259 0.01877 0.02049 Eigenvalues --- 0.02054 0.02148 0.02195 0.02315 0.02422 Eigenvalues --- 0.02444 0.02519 0.02611 0.02866 0.03102 Eigenvalues --- 0.03223 0.03517 0.03949 0.03989 0.04489 Eigenvalues --- 0.04744 0.04993 0.05226 0.05394 0.05500 Eigenvalues --- 0.06814 0.06869 0.08129 0.08218 0.10948 Eigenvalues --- 0.11675 0.12281 0.12815 0.13133 0.13262 Eigenvalues --- 0.13342 0.13765 0.14069 0.14294 0.14528 Eigenvalues --- 0.14814 0.15015 0.15587 0.15644 0.15878 Eigenvalues --- 0.15983 0.16027 0.16476 0.16706 0.16836 Eigenvalues --- 0.17076 0.18569 0.19540 0.19666 0.19904 Eigenvalues --- 0.20132 0.21721 0.21913 0.22034 0.23356 Eigenvalues --- 0.27782 0.31575 0.32648 0.33483 0.33771 Eigenvalues --- 0.33856 0.33949 0.34017 0.34063 0.34179 Eigenvalues --- 0.34231 0.34342 0.34451 0.34501 0.34590 Eigenvalues --- 0.34727 0.34857 0.35113 0.35127 0.35140 Eigenvalues --- 0.35156 0.35207 0.35326 0.35550 0.41563 Eigenvalues --- 0.41772 0.45561 0.45846 0.46754 0.60510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.57452330D-04 EMin= 4.13324152D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02525991 RMS(Int)= 0.00020114 Iteration 2 RMS(Cart)= 0.00039067 RMS(Int)= 0.00003356 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003356 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 0.00012 0.00000 -0.00010 -0.00010 2.53504 R2 2.84146 0.00000 0.00000 -0.00009 -0.00009 2.84137 R3 2.06109 -0.00001 0.00000 0.00005 0.00005 2.06114 R4 2.84536 -0.00034 0.00000 -0.00093 -0.00093 2.84442 R5 2.06404 0.00000 0.00000 0.00011 0.00011 2.06415 R6 2.07732 -0.00013 0.00000 -0.00030 -0.00030 2.07703 R7 2.91984 -0.00149 0.00000 -0.00058 -0.00058 2.91926 R8 3.63977 0.00073 0.00000 -0.00019 -0.00019 3.63958 R9 2.07314 0.00006 0.00000 -0.00010 -0.00010 2.07304 R10 2.06974 -0.00003 0.00000 0.00018 0.00018 2.06993 R11 2.07406 -0.00015 0.00000 0.00017 0.00017 2.07423 R12 3.57991 0.00015 0.00000 -0.00015 -0.00015 3.57976 R13 3.57684 -0.00004 0.00000 -0.00049 -0.00049 3.57635 R14 3.58452 0.00006 0.00000 -0.00002 -0.00002 3.58450 R15 2.07193 0.00003 0.00000 0.00006 0.00006 2.07199 R16 2.07162 0.00000 0.00000 0.00007 0.00007 2.07169 R17 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 R18 2.07177 -0.00003 0.00000 -0.00011 -0.00011 2.07166 R19 2.07179 0.00003 0.00000 0.00026 0.00026 2.07205 R20 2.07057 -0.00002 0.00000 0.00029 0.00029 2.07086 R21 2.66161 0.00002 0.00000 0.00001 0.00001 2.66162 R22 2.65797 0.00000 0.00000 0.00000 0.00000 2.65797 R23 2.63639 0.00001 0.00000 -0.00005 -0.00005 2.63635 R24 2.05770 0.00001 0.00000 0.00000 0.00000 2.05770 R25 2.63926 -0.00001 0.00000 0.00007 0.00007 2.63932 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05471 R27 2.63647 0.00000 0.00000 -0.00008 -0.00008 2.63640 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63953 0.00000 0.00000 0.00000 0.00000 2.63953 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05514 0.00000 0.00000 -0.00005 -0.00005 2.05509 R32 2.07566 -0.00004 0.00000 -0.00015 -0.00015 2.07551 R33 2.07682 -0.00001 0.00000 0.00014 0.00014 2.07695 R34 2.06729 0.00000 0.00000 -0.00002 -0.00002 2.06728 A1 2.23013 0.00025 0.00000 0.00064 0.00064 2.23076 A2 2.04706 -0.00013 0.00000 -0.00021 -0.00021 2.04684 A3 2.00597 -0.00012 0.00000 -0.00039 -0.00039 2.00558 A4 2.25035 0.00019 0.00000 -0.00008 -0.00017 2.25018 A5 2.03882 -0.00009 0.00000 0.00023 0.00014 2.03896 A6 1.99377 -0.00009 0.00000 0.00036 0.00027 1.99404 A7 1.91258 0.00023 0.00000 0.00101 0.00066 1.91324 A8 1.94703 -0.00053 0.00000 -0.00777 -0.00783 1.93920 A9 1.91547 0.00042 0.00000 0.00803 0.00799 1.92346 A10 1.91198 -0.00126 0.00000 -0.02261 -0.02265 1.88933 A11 1.81543 0.00102 0.00000 0.02212 0.02209 1.83752 A12 1.95668 0.00022 0.00000 0.00099 0.00106 1.95775 A13 1.93723 0.00027 0.00000 0.00001 0.00001 1.93724 A14 1.94578 -0.00006 0.00000 0.00018 0.00018 1.94596 A15 1.94322 -0.00053 0.00000 -0.00065 -0.00065 1.94257 A16 1.88579 -0.00003 0.00000 0.00047 0.00047 1.88626 A17 1.87061 0.00012 0.00000 -0.00011 -0.00011 1.87050 A18 1.87806 0.00025 0.00000 0.00012 0.00012 1.87818 A19 1.92056 0.00032 0.00000 0.00202 0.00202 1.92258 A20 1.90960 -0.00027 0.00000 -0.00458 -0.00458 1.90502 A21 1.89836 -0.00001 0.00000 -0.00057 -0.00057 1.89779 A22 1.91096 0.00002 0.00000 0.00183 0.00183 1.91279 A23 1.91664 -0.00015 0.00000 -0.00115 -0.00115 1.91549 A24 1.90761 0.00010 0.00000 0.00242 0.00242 1.91003 A25 1.94142 0.00016 0.00000 0.00003 0.00003 1.94145 A26 1.92651 0.00000 0.00000 0.00209 0.00209 1.92859 A27 1.96297 -0.00007 0.00000 -0.00108 -0.00108 1.96189 A28 1.87501 -0.00006 0.00000 -0.00046 -0.00046 1.87456 A29 1.87815 -0.00004 0.00000 -0.00028 -0.00028 1.87787 A30 1.87618 0.00001 0.00000 -0.00035 -0.00034 1.87584 A31 1.93529 -0.00006 0.00000 0.00316 0.00316 1.93845 A32 1.95465 0.00007 0.00000 -0.00038 -0.00038 1.95427 A33 1.93080 -0.00003 0.00000 -0.00154 -0.00154 1.92926 A34 1.87542 -0.00001 0.00000 -0.00026 -0.00026 1.87516 A35 1.88675 0.00006 0.00000 0.00057 0.00057 1.88731 A36 1.87820 -0.00002 0.00000 -0.00161 -0.00161 1.87659 A37 2.10536 0.00009 0.00000 0.00018 0.00018 2.10554 A38 2.13139 -0.00006 0.00000 -0.00021 -0.00021 2.13117 A39 2.04637 -0.00003 0.00000 0.00001 0.00001 2.04638 A40 2.12239 0.00001 0.00000 0.00000 0.00000 2.12239 A41 2.09154 0.00001 0.00000 -0.00009 -0.00009 2.09146 A42 2.06925 -0.00002 0.00000 0.00009 0.00009 2.06933 A43 2.09371 0.00000 0.00000 -0.00002 -0.00002 2.09369 A44 2.09394 0.00000 0.00000 0.00004 0.00004 2.09399 A45 2.09553 0.00000 0.00000 -0.00002 -0.00002 2.09551 A46 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A47 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A48 2.09814 0.00000 0.00000 -0.00002 -0.00002 2.09812 A49 2.09478 0.00001 0.00000 0.00001 0.00001 2.09479 A50 2.09564 -0.00001 0.00000 -0.00010 -0.00010 2.09554 A51 2.09276 0.00000 0.00000 0.00010 0.00010 2.09286 A52 2.12139 0.00001 0.00000 -0.00002 -0.00002 2.12137 A53 2.08976 -0.00002 0.00000 -0.00012 -0.00012 2.08964 A54 2.07203 0.00000 0.00000 0.00014 0.00014 2.07217 A55 1.93369 -0.00016 0.00000 -0.00051 -0.00051 1.93319 A56 1.94030 0.00014 0.00000 0.00014 0.00014 1.94045 A57 1.96822 0.00008 0.00000 0.00025 0.00025 1.96847 A58 1.85845 -0.00001 0.00000 -0.00025 -0.00025 1.85820 A59 1.88165 0.00000 0.00000 -0.00031 -0.00031 1.88133 A60 1.87679 -0.00005 0.00000 0.00067 0.00067 1.87746 D1 0.00578 0.00024 0.00000 0.00874 0.00873 0.01451 D2 -3.11059 -0.00039 0.00000 -0.01764 -0.01763 -3.12822 D3 3.13754 0.00042 0.00000 0.01451 0.01451 -3.13114 D4 0.02117 -0.00022 0.00000 -0.01186 -0.01186 0.00931 D5 2.20732 0.00009 0.00000 0.01263 0.01263 2.21996 D6 -2.01295 0.00006 0.00000 0.01209 0.01209 -2.00086 D7 0.09643 0.00015 0.00000 0.01323 0.01323 0.10966 D8 -0.92463 -0.00009 0.00000 0.00697 0.00697 -0.91766 D9 1.13828 -0.00011 0.00000 0.00643 0.00643 1.14470 D10 -3.03553 -0.00003 0.00000 0.00757 0.00757 -3.02796 D11 -0.17454 -0.00133 0.00000 0.00000 0.00000 -0.17454 D12 -2.29499 0.00045 0.00000 0.03296 0.03297 -2.26202 D13 1.80870 0.00024 0.00000 0.03134 0.03137 1.84006 D14 2.94237 -0.00071 0.00000 0.02581 0.02580 2.96817 D15 0.82192 0.00108 0.00000 0.05877 0.05877 0.88069 D16 -1.35758 0.00086 0.00000 0.05715 0.05717 -1.30041 D17 1.05930 -0.00045 0.00000 -0.00513 -0.00506 1.05424 D18 -3.12061 -0.00035 0.00000 -0.00440 -0.00434 -3.12495 D19 -1.02307 -0.00044 0.00000 -0.00457 -0.00450 -1.02757 D20 -1.06150 0.00046 0.00000 0.01412 0.01404 -1.04745 D21 1.04178 0.00057 0.00000 0.01485 0.01477 1.05655 D22 3.13932 0.00048 0.00000 0.01468 0.01460 -3.12926 D23 -3.06757 -0.00013 0.00000 0.00030 0.00032 -3.06725 D24 -0.96429 -0.00003 0.00000 0.00103 0.00104 -0.96325 D25 1.13325 -0.00012 0.00000 0.00086 0.00088 1.13412 D26 1.04599 -0.00040 0.00000 -0.00185 -0.00189 1.04410 D27 -1.05428 -0.00045 0.00000 -0.00248 -0.00252 -1.05680 D28 -3.13696 -0.00040 0.00000 -0.00238 -0.00242 -3.13939 D29 3.09102 0.00061 0.00000 0.01481 0.01486 3.10588 D30 0.99075 0.00056 0.00000 0.01418 0.01423 1.00498 D31 -1.09193 0.00060 0.00000 0.01428 0.01432 -1.07761 D32 -1.12793 -0.00018 0.00000 0.00157 0.00157 -1.12636 D33 3.05498 -0.00023 0.00000 0.00094 0.00094 3.05593 D34 0.97231 -0.00018 0.00000 0.00104 0.00103 0.97334 D35 3.12319 0.00007 0.00000 0.00103 0.00103 3.12422 D36 -1.08033 0.00009 0.00000 0.00184 0.00184 -1.07849 D37 1.01493 0.00006 0.00000 0.00212 0.00212 1.01705 D38 -1.06054 -0.00006 0.00000 -0.00221 -0.00221 -1.06275 D39 1.01912 -0.00004 0.00000 -0.00140 -0.00140 1.01772 D40 3.11438 -0.00007 0.00000 -0.00111 -0.00111 3.11327 D41 1.03403 -0.00002 0.00000 0.00119 0.00119 1.03522 D42 3.11370 0.00000 0.00000 0.00200 0.00200 3.11570 D43 -1.07423 -0.00002 0.00000 0.00229 0.00228 -1.07194 D44 3.09340 0.00012 0.00000 -0.00334 -0.00334 3.09006 D45 -1.09501 0.00012 0.00000 -0.00175 -0.00175 -1.09677 D46 1.00020 0.00011 0.00000 -0.00510 -0.00510 0.99510 D47 0.98727 -0.00011 0.00000 -0.00411 -0.00411 0.98316 D48 3.08204 -0.00012 0.00000 -0.00253 -0.00253 3.07952 D49 -1.10593 -0.00012 0.00000 -0.00588 -0.00587 -1.11180 D50 -1.11282 0.00000 0.00000 -0.00532 -0.00532 -1.11814 D51 0.98195 0.00000 0.00000 -0.00373 -0.00373 0.97821 D52 3.07716 -0.00001 0.00000 -0.00708 -0.00708 3.07008 D53 1.17690 -0.00019 0.00000 -0.00014 -0.00014 1.17676 D54 -1.95176 -0.00018 0.00000 0.00149 0.00149 -1.95027 D55 -3.00363 0.00010 0.00000 0.00128 0.00128 -3.00235 D56 0.15090 0.00011 0.00000 0.00291 0.00291 0.15381 D57 -0.90702 0.00009 0.00000 0.00432 0.00432 -0.90270 D58 2.24751 0.00010 0.00000 0.00595 0.00595 2.25346 D59 -3.12851 0.00001 0.00000 0.00160 0.00160 -3.12691 D60 0.01516 0.00002 0.00000 0.00177 0.00177 0.01693 D61 0.00076 0.00000 0.00000 0.00004 0.00004 0.00080 D62 -3.13875 0.00001 0.00000 0.00021 0.00021 -3.13854 D63 3.12956 -0.00001 0.00000 -0.00154 -0.00154 3.12802 D64 -0.01433 -0.00001 0.00000 -0.00149 -0.00149 -0.01582 D65 0.00049 0.00000 0.00000 0.00004 0.00004 0.00053 D66 3.13978 0.00000 0.00000 0.00009 0.00009 3.13987 D67 -0.00125 0.00000 0.00000 -0.00003 -0.00003 -0.00128 D68 -3.14111 0.00000 0.00000 -0.00023 -0.00023 -3.14133 D69 3.13829 -0.00001 0.00000 -0.00020 -0.00020 3.13809 D70 -0.00157 0.00000 0.00000 -0.00039 -0.00039 -0.00197 D71 0.00047 0.00000 0.00000 -0.00006 -0.00006 0.00041 D72 -3.14034 0.00000 0.00000 -0.00006 -0.00006 -3.14041 D73 3.14033 0.00000 0.00000 0.00013 0.00013 3.14046 D74 -0.00049 0.00000 0.00000 0.00013 0.00013 -0.00035 D75 0.00075 0.00000 0.00000 0.00014 0.00014 0.00089 D76 -3.14012 0.00000 0.00000 0.00011 0.00011 -3.14001 D77 3.14157 0.00000 0.00000 0.00014 0.00014 -3.14148 D78 0.00069 0.00000 0.00000 0.00011 0.00011 0.00080 D79 -0.00125 0.00000 0.00000 -0.00013 -0.00013 -0.00138 D80 -3.14057 0.00000 0.00000 -0.00018 -0.00018 -3.14075 D81 3.13963 0.00000 0.00000 -0.00010 -0.00010 3.13953 D82 0.00031 0.00000 0.00000 -0.00015 -0.00015 0.00016 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.096070 0.001800 NO RMS Displacement 0.025215 0.001200 NO Predicted change in Energy=-1.304789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095421 0.461321 -0.115529 2 6 0 0.610167 -0.165066 0.953239 3 6 0 1.738582 0.267704 1.850472 4 1 0 2.246961 1.137353 1.410794 5 6 0 2.776725 -0.863101 2.023573 6 1 0 3.212887 -1.147442 1.057997 7 1 0 3.592461 -0.560643 2.689082 8 1 0 2.317341 -1.764343 2.449637 9 14 0 1.046951 0.884113 3.538991 10 6 0 0.080700 -0.502857 4.394060 11 1 0 -0.306580 -0.176059 5.366385 12 1 0 -0.778360 -0.805053 3.783691 13 1 0 0.693763 -1.395614 4.564611 14 6 0 -0.096007 2.362443 3.239275 15 1 0 -0.549117 2.706539 4.176351 16 1 0 0.439758 3.213101 2.801543 17 1 0 -0.903198 2.090746 2.549696 18 6 0 2.500300 1.421529 4.633044 19 6 0 3.272212 2.550804 4.297386 20 6 0 4.355954 2.953880 5.077976 21 6 0 4.696563 2.232280 6.224259 22 6 0 3.948047 1.110108 6.580372 23 6 0 2.865600 0.713070 5.791921 24 1 0 2.296172 -0.164340 6.089543 25 1 0 4.205898 0.543857 7.472082 26 1 0 5.539698 2.543997 6.835581 27 1 0 4.933713 3.830206 4.794276 28 1 0 3.024752 3.131895 3.410380 29 6 0 0.529410 1.770461 -0.714346 30 1 0 0.726945 1.660546 -1.789144 31 1 0 -0.257873 2.531359 -0.618490 32 1 0 1.434125 2.170711 -0.247410 33 1 0 -0.736708 -0.024319 -0.626759 34 1 0 0.161326 -1.122542 1.226924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.569558 1.505204 0.000000 4 H 2.723199 2.141203 1.099116 0.000000 5 C 3.676853 2.515322 1.544806 2.158232 0.000000 6 H 3.699173 2.783916 2.191855 2.505547 1.097007 7 H 4.597777 3.473286 2.196883 2.515468 1.095358 8 H 4.058397 2.776929 2.196173 3.082854 1.097634 9 Si 3.799959 2.824477 1.925983 2.456293 2.888142 10 C 4.611535 3.497669 3.132440 4.035202 3.607982 11 H 5.533466 4.507372 4.091608 4.887977 4.599260 12 H 4.191791 3.216993 3.350095 4.307685 3.967369 13 H 5.070496 3.816182 3.350347 4.333002 3.328539 14 C 3.860780 3.480366 3.111659 3.214605 4.487166 15 H 4.886376 4.469732 4.073229 4.234230 5.332730 16 H 4.024944 3.854514 3.356612 3.083649 4.762570 17 H 3.279587 3.150815 3.285026 3.482752 4.748037 18 C 5.408733 4.430672 3.107126 3.244661 3.479265 19 C 5.825098 5.064164 3.681298 3.373632 4.131644 20 C 7.165019 6.385312 4.948027 4.603895 5.137382 21 C 8.031172 7.087281 5.633758 5.510795 5.559939 22 C 7.752339 6.665744 5.288037 5.442332 5.101957 23 C 6.529566 5.410263 4.123535 4.444885 4.085665 24 H 6.613447 5.405944 4.297359 4.856698 4.153470 25 H 8.629872 7.478447 6.145439 6.397569 5.805887 26 H 9.071694 8.138873 6.669431 6.499929 6.511357 27 H 7.672330 7.029140 5.618386 5.090976 5.861443 28 H 5.305185 4.768408 3.505872 2.929420 4.236124 29 C 1.503588 2.556096 3.209153 2.804823 4.413873 30 H 2.153590 3.296537 4.026191 3.581031 5.010708 31 H 2.159362 3.239527 3.899454 3.512185 5.264185 32 H 2.175210 2.752511 2.848725 2.116169 4.020442 33 H 1.090706 2.080931 3.514115 3.795179 4.480181 34 H 2.077293 1.092301 2.193019 3.080716 2.746319 6 7 8 9 10 6 H 0.000000 7 H 1.774499 0.000000 8 H 1.766134 1.769791 0.000000 9 Si 3.869602 3.047833 3.132874 0.000000 10 C 4.621191 3.904198 3.220977 1.894326 0.000000 11 H 5.647339 4.745354 4.232615 2.509059 1.096448 12 H 4.845275 4.512426 3.504754 2.498984 1.096292 13 H 4.324802 3.552075 2.691669 2.524637 1.096334 14 C 5.293963 4.738348 4.845424 1.892523 3.094301 15 H 6.223341 5.480795 5.584523 2.504975 3.277848 16 H 5.453855 4.918672 5.331426 2.517280 4.058741 17 H 5.445474 5.221135 5.024300 2.497550 3.331143 18 C 4.459635 2.983422 3.866590 1.896836 3.100780 19 C 4.916725 3.517145 4.790245 2.881806 4.418138 20 C 5.855568 4.317593 5.772845 4.195463 5.540268 21 C 6.349337 4.638635 5.990114 4.727355 5.668932 22 C 6.011124 4.249705 5.290052 4.209208 4.726308 23 C 5.098249 3.431950 4.196311 2.900419 3.344871 24 H 5.208004 3.660677 3.976100 3.027395 2.810262 25 H 6.707239 4.947052 5.841181 5.056078 5.252341 26 H 7.240252 5.533894 6.941318 5.814421 6.711558 27 H 6.457398 5.050777 6.606187 5.036082 6.518231 28 H 4.886903 3.804918 5.039504 2.996792 4.779800 29 C 4.342397 5.138059 5.069746 4.375425 5.609379 30 H 4.708600 5.761889 5.676837 5.393911 6.582549 31 H 5.328261 5.943533 5.873516 4.658394 5.869136 32 H 3.984748 4.554305 4.851678 4.017720 5.524760 33 H 4.438368 5.479430 4.671093 4.621705 5.109381 34 H 3.056334 3.771780 2.560339 3.186951 3.228198 11 12 13 14 15 11 H 0.000000 12 H 1.767238 0.000000 13 H 1.769419 1.767977 0.000000 14 C 3.318573 3.285578 4.062418 0.000000 15 H 3.127998 3.540905 4.303853 1.096277 0.000000 16 H 4.315303 4.312074 4.940969 1.096482 1.767647 17 H 3.664437 3.150235 4.331844 1.095854 1.774988 18 C 3.311895 4.053230 3.347320 3.093335 3.340473 19 C 4.624532 5.285148 4.721655 3.535531 3.826415 20 C 5.623071 6.493530 5.709053 4.852894 4.993378 21 C 5.618494 6.719862 5.651411 5.647637 5.651195 22 C 4.607586 5.816201 4.575183 5.393112 5.343444 23 C 3.321800 4.429010 3.266453 4.243530 4.271331 24 H 2.701372 3.896179 2.531633 4.497909 4.471903 25 H 5.031371 6.345598 4.954799 6.303198 6.176504 26 H 6.613336 7.774833 6.645369 6.687867 6.646171 27 H 6.621037 7.425273 6.733432 5.465386 5.630798 28 H 5.085891 5.486582 5.221503 3.218769 3.679698 29 C 6.439185 5.345640 6.157794 4.046320 5.094936 30 H 7.459415 6.277069 7.050631 5.143433 6.189472 31 H 6.568958 5.548130 6.572006 3.864852 4.806871 32 H 6.328671 5.477228 6.035093 3.812484 4.877502 33 H 6.010474 4.479212 5.556709 4.588392 5.528348 34 H 4.271991 2.742420 3.390901 4.032481 4.885255 16 17 18 19 20 16 H 0.000000 17 H 1.768230 0.000000 18 C 3.287850 4.046232 0.000000 19 C 3.270929 4.549739 1.408467 0.000000 20 C 4.537173 5.898804 2.447349 1.395095 0.000000 21 C 5.549539 6.699237 2.830699 2.417245 1.396670 22 C 5.568683 6.382992 2.446435 2.782874 2.413105 23 C 4.590994 5.158862 1.406540 2.403380 2.784260 24 H 5.065997 5.277490 2.162877 3.396541 3.871598 25 H 6.566781 7.261241 3.426297 3.870182 3.400363 26 H 6.536862 7.751462 3.917786 3.403524 2.158340 27 H 4.954537 6.491024 3.427713 2.155076 1.087307 28 H 2.656966 4.153740 2.166866 1.088890 2.141183 29 C 3.801410 3.578954 5.709706 5.766225 7.042295 30 H 4.854617 4.654886 6.666814 6.657085 7.873993 31 H 3.556414 3.263125 6.034720 6.052083 7.342728 32 H 3.372159 3.645994 5.051419 4.917133 6.124555 33 H 4.859857 3.819827 6.343045 6.851999 8.206636 34 H 4.621120 3.634304 4.852293 5.709538 7.003052 21 22 23 24 25 21 C 0.000000 22 C 1.395120 0.000000 23 C 2.418127 1.396778 0.000000 24 H 3.394674 2.143321 1.087509 0.000000 25 H 2.156057 1.087324 2.155916 2.461709 0.000000 26 H 1.087088 2.157434 3.404750 4.290935 2.486909 27 H 2.157420 3.400089 3.871553 4.958905 4.301215 28 H 3.394433 3.871556 3.398202 4.309746 4.958878 29 C 8.106953 8.083072 6.993380 7.290940 9.057523 30 H 8.960992 8.984836 7.933731 8.238106 9.955924 31 H 8.453349 8.457738 7.359050 7.667310 9.451602 32 H 7.247744 7.352774 6.375527 6.808271 8.361814 33 H 9.030455 8.670444 7.397284 7.370663 9.504915 34 H 7.536350 6.927005 5.614425 5.396368 7.624792 26 27 28 29 30 26 H 0.000000 27 H 2.487665 0.000000 28 H 4.289823 2.459052 0.000000 29 C 9.094105 7.347472 5.009351 0.000000 30 H 9.916096 8.108374 5.871953 1.098313 0.000000 31 H 9.443261 7.611675 5.231449 1.099076 1.760288 32 H 8.195355 6.357644 4.102852 1.093956 1.771247 33 H 10.083454 8.740632 6.356788 2.198172 2.516384 34 H 8.592289 7.747993 5.573771 3.503353 4.142724 31 32 33 34 31 H 0.000000 32 H 1.769358 0.000000 33 H 2.600162 3.110398 0.000000 34 H 4.114885 3.826120 2.334245 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0599458 0.3355479 0.3189314 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.8050804519 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001985 0.003953 0.003123 Rot= 1.000000 -0.000227 0.000017 -0.000062 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) = -796.941921396 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 -0.000032350 0.000022126 0.000048530 2 6 0.000228648 -0.000192286 -0.000210398 3 6 -0.000286392 0.000219486 0.000245343 4 1 0.000192170 -0.000177940 -0.000097754 5 6 -0.000001010 -0.000006423 -0.000072978 6 1 0.000006793 0.000008722 -0.000005257 7 1 0.000015980 0.000015347 -0.000005366 8 1 0.000017250 0.000061541 -0.000021757 9 14 0.000100516 -0.000011728 0.000062056 10 6 -0.000037445 -0.000093389 0.000060358 11 1 0.000011248 0.000007595 -0.000021839 12 1 0.000010686 0.000014146 -0.000005542 13 1 0.000003275 0.000002663 -0.000000301 14 6 -0.000112548 0.000147829 -0.000099378 15 1 0.000002532 -0.000056114 0.000023023 16 1 0.000050564 -0.000067978 0.000019338 17 1 0.000021693 -0.000019751 0.000066275 18 6 -0.000008626 0.000018608 -0.000018488 19 6 -0.000028656 0.000009781 -0.000003931 20 6 0.000019517 -0.000017022 0.000032932 21 6 0.000000422 0.000039750 -0.000012407 22 6 -0.000012910 -0.000018083 0.000015284 23 6 -0.000028666 0.000020613 -0.000016375 24 1 0.000003530 -0.000006452 0.000011995 25 1 -0.000007445 -0.000009592 -0.000002444 26 1 -0.000008236 0.000006516 0.000001834 27 1 -0.000014038 0.000013380 0.000007073 28 1 0.000001105 0.000001083 0.000005179 29 6 -0.000068443 0.000005675 -0.000031026 30 1 0.000017809 -0.000009278 0.000007977 31 1 0.000029473 -0.000014990 -0.000011590 32 1 -0.000030097 0.000064284 0.000032064 33 1 -0.000007405 0.000002670 0.000004548 34 1 -0.000048944 0.000019210 -0.000006978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286392 RMS 0.000072152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169532 RMS 0.000037157 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= -1.33D-04 DEPred=-1.30D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.3487D-01 3.5054D-01 Trust test= 1.02D+00 RLast= 1.17D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00113 0.00130 0.00160 0.00225 Eigenvalues --- 0.00351 0.01209 0.01289 0.01845 0.02048 Eigenvalues --- 0.02054 0.02148 0.02195 0.02315 0.02422 Eigenvalues --- 0.02444 0.02519 0.02607 0.02854 0.03097 Eigenvalues --- 0.03240 0.03521 0.03840 0.03991 0.04468 Eigenvalues --- 0.04742 0.04992 0.05226 0.05392 0.05502 Eigenvalues --- 0.06814 0.06871 0.08132 0.08219 0.10961 Eigenvalues --- 0.11671 0.12288 0.12808 0.13123 0.13264 Eigenvalues --- 0.13344 0.13774 0.14069 0.14291 0.14533 Eigenvalues --- 0.14808 0.15019 0.15593 0.15644 0.15882 Eigenvalues --- 0.15982 0.16027 0.16468 0.16709 0.16839 Eigenvalues --- 0.17048 0.18569 0.19513 0.19665 0.19909 Eigenvalues --- 0.20131 0.21717 0.21867 0.22004 0.23356 Eigenvalues --- 0.27719 0.31609 0.32651 0.33481 0.33773 Eigenvalues --- 0.33857 0.33948 0.34017 0.34064 0.34176 Eigenvalues --- 0.34231 0.34342 0.34451 0.34488 0.34590 Eigenvalues --- 0.34724 0.34854 0.35113 0.35127 0.35140 Eigenvalues --- 0.35156 0.35206 0.35326 0.35550 0.41563 Eigenvalues --- 0.41772 0.45561 0.45846 0.46753 0.60505 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.05128630D-06 EMin= 4.13598912D-04 Quartic linear search produced a step of 0.03429. Iteration 1 RMS(Cart)= 0.00965042 RMS(Int)= 0.00003856 Iteration 2 RMS(Cart)= 0.00005429 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53504 0.00003 0.00000 -0.00002 -0.00002 2.53502 R2 2.84137 0.00002 0.00000 -0.00010 -0.00010 2.84126 R3 2.06114 0.00000 0.00000 0.00003 0.00003 2.06117 R4 2.84442 0.00007 -0.00003 0.00025 0.00022 2.84464 R5 2.06415 0.00000 0.00000 0.00000 0.00001 2.06416 R6 2.07703 -0.00002 -0.00001 0.00000 -0.00001 2.07702 R7 2.91926 -0.00005 -0.00002 0.00014 0.00012 2.91938 R8 3.63958 0.00009 -0.00001 0.00014 0.00014 3.63972 R9 2.07304 0.00000 0.00000 -0.00001 -0.00001 2.07303 R10 2.06993 0.00001 0.00001 0.00005 0.00006 2.06998 R11 2.07423 -0.00006 0.00001 -0.00010 -0.00009 2.07414 R12 3.57976 0.00007 -0.00001 0.00009 0.00008 3.57984 R13 3.57635 0.00003 -0.00002 0.00038 0.00036 3.57671 R14 3.58450 -0.00002 0.00000 -0.00016 -0.00016 3.58434 R15 2.07199 -0.00002 0.00000 -0.00003 -0.00002 2.07196 R16 2.07169 -0.00001 0.00000 -0.00005 -0.00005 2.07165 R17 2.07177 -0.00001 0.00000 -0.00002 -0.00002 2.07175 R18 2.07166 0.00000 0.00000 0.00000 -0.00001 2.07166 R19 2.07205 -0.00003 0.00001 -0.00005 -0.00004 2.07201 R20 2.07086 -0.00006 0.00001 -0.00012 -0.00011 2.07076 R21 2.66162 0.00000 0.00000 0.00005 0.00005 2.66167 R22 2.65797 -0.00001 0.00000 -0.00012 -0.00012 2.65785 R23 2.63635 0.00002 0.00000 -0.00004 -0.00004 2.63630 R24 2.05770 0.00000 0.00000 0.00003 0.00003 2.05773 R25 2.63932 -0.00002 0.00000 0.00002 0.00002 2.63934 R26 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R27 2.63640 0.00002 0.00000 0.00000 -0.00001 2.63639 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63953 -0.00001 0.00000 0.00006 0.00006 2.63959 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05509 0.00001 0.00000 -0.00001 -0.00001 2.05509 R32 2.07551 0.00000 0.00000 0.00012 0.00012 2.07563 R33 2.07695 -0.00003 0.00000 -0.00015 -0.00015 2.07680 R34 2.06728 0.00001 0.00000 -0.00007 -0.00007 2.06720 A1 2.23076 0.00010 0.00002 0.00045 0.00047 2.23123 A2 2.04684 -0.00005 -0.00001 -0.00015 -0.00016 2.04668 A3 2.00558 -0.00005 -0.00001 -0.00030 -0.00031 2.00526 A4 2.25018 0.00009 -0.00001 0.00023 0.00022 2.25040 A5 2.03896 -0.00008 0.00000 -0.00029 -0.00029 2.03867 A6 1.99404 0.00000 0.00001 0.00006 0.00007 1.99411 A7 1.91324 0.00002 0.00002 0.00002 0.00003 1.91327 A8 1.93920 -0.00011 -0.00027 -0.00032 -0.00059 1.93861 A9 1.92346 0.00010 0.00027 0.00059 0.00087 1.92433 A10 1.88933 -0.00010 -0.00078 -0.00072 -0.00150 1.88783 A11 1.83752 0.00005 0.00076 0.00056 0.00132 1.83884 A12 1.95775 0.00003 0.00004 -0.00012 -0.00008 1.95767 A13 1.93724 0.00000 0.00000 -0.00007 -0.00007 1.93717 A14 1.94596 0.00000 0.00001 -0.00002 -0.00001 1.94595 A15 1.94257 -0.00002 -0.00002 0.00006 0.00004 1.94261 A16 1.88626 0.00000 0.00002 0.00001 0.00002 1.88628 A17 1.87050 0.00001 0.00000 0.00005 0.00005 1.87055 A18 1.87818 0.00001 0.00000 -0.00004 -0.00003 1.87815 A19 1.92258 0.00001 0.00007 0.00010 0.00017 1.92275 A20 1.90502 -0.00001 -0.00016 0.00017 0.00001 1.90503 A21 1.89779 0.00003 -0.00002 0.00007 0.00005 1.89784 A22 1.91279 0.00001 0.00006 0.00017 0.00023 1.91301 A23 1.91549 -0.00002 -0.00004 0.00024 0.00020 1.91569 A24 1.91003 -0.00003 0.00008 -0.00076 -0.00067 1.90935 A25 1.94145 -0.00003 0.00000 0.00004 0.00004 1.94150 A26 1.92859 -0.00002 0.00007 -0.00021 -0.00014 1.92845 A27 1.96189 0.00001 -0.00004 -0.00004 -0.00008 1.96182 A28 1.87456 0.00002 -0.00002 -0.00011 -0.00013 1.87443 A29 1.87787 0.00001 -0.00001 0.00012 0.00011 1.87798 A30 1.87584 0.00001 -0.00001 0.00021 0.00020 1.87603 A31 1.93845 -0.00005 0.00011 -0.00061 -0.00050 1.93795 A32 1.95427 -0.00010 -0.00001 -0.00100 -0.00101 1.95325 A33 1.92926 0.00001 -0.00005 0.00078 0.00073 1.92999 A34 1.87516 0.00007 -0.00001 0.00023 0.00022 1.87538 A35 1.88731 0.00002 0.00002 0.00004 0.00006 1.88737 A36 1.87659 0.00006 -0.00006 0.00061 0.00056 1.87714 A37 2.10554 0.00005 0.00001 -0.00034 -0.00033 2.10521 A38 2.13117 -0.00005 -0.00001 0.00030 0.00029 2.13146 A39 2.04638 0.00000 0.00000 0.00005 0.00005 2.04644 A40 2.12239 -0.00001 0.00000 -0.00003 -0.00003 2.12236 A41 2.09146 0.00001 0.00000 -0.00001 -0.00002 2.09144 A42 2.06933 0.00000 0.00000 0.00005 0.00005 2.06938 A43 2.09369 0.00001 0.00000 0.00000 0.00000 2.09369 A44 2.09399 -0.00001 0.00000 0.00001 0.00002 2.09400 A45 2.09551 0.00000 0.00000 -0.00002 -0.00002 2.09549 A46 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 A47 2.09732 0.00000 0.00000 -0.00005 -0.00005 2.09727 A48 2.09812 0.00000 0.00000 0.00004 0.00004 2.09816 A49 2.09479 -0.00001 0.00000 -0.00002 -0.00002 2.09477 A50 2.09554 0.00001 0.00000 0.00011 0.00011 2.09565 A51 2.09286 -0.00001 0.00000 -0.00010 -0.00009 2.09277 A52 2.12137 0.00001 0.00000 -0.00002 -0.00002 2.12136 A53 2.08964 0.00001 0.00000 0.00010 0.00010 2.08974 A54 2.07217 -0.00002 0.00000 -0.00008 -0.00008 2.07209 A55 1.93319 -0.00001 -0.00002 0.00017 0.00015 1.93333 A56 1.94045 0.00001 0.00000 -0.00045 -0.00044 1.94000 A57 1.96847 0.00004 0.00001 0.00041 0.00042 1.96889 A58 1.85820 0.00000 -0.00001 0.00002 0.00001 1.85821 A59 1.88133 0.00000 -0.00001 0.00001 0.00000 1.88133 A60 1.87746 -0.00004 0.00002 -0.00018 -0.00015 1.87730 D1 0.01451 -0.00003 0.00030 -0.00139 -0.00109 0.01342 D2 -3.12822 -0.00008 -0.00060 -0.00087 -0.00147 -3.12970 D3 -3.13114 -0.00002 0.00050 -0.00114 -0.00064 -3.13178 D4 0.00931 -0.00006 -0.00041 -0.00062 -0.00102 0.00829 D5 2.21996 -0.00001 0.00043 -0.01358 -0.01314 2.20681 D6 -2.00086 -0.00001 0.00041 -0.01373 -0.01332 -2.01418 D7 0.10966 -0.00004 0.00045 -0.01400 -0.01354 0.09612 D8 -0.91766 -0.00003 0.00024 -0.01382 -0.01359 -0.93125 D9 1.14470 -0.00003 0.00022 -0.01398 -0.01376 1.13095 D10 -3.02796 -0.00005 0.00026 -0.01424 -0.01398 -3.04194 D11 -0.17454 -0.00017 0.00000 0.00000 0.00000 -0.17454 D12 -2.26202 0.00000 0.00113 0.00108 0.00221 -2.25981 D13 1.84006 -0.00004 0.00108 0.00103 0.00211 1.84217 D14 2.96817 -0.00012 0.00088 -0.00051 0.00037 2.96855 D15 0.88069 0.00005 0.00202 0.00057 0.00258 0.88327 D16 -1.30041 0.00001 0.00196 0.00052 0.00248 -1.29793 D17 1.05424 -0.00006 -0.00017 -0.00098 -0.00115 1.05308 D18 -3.12495 -0.00006 -0.00015 -0.00103 -0.00118 -3.12613 D19 -1.02757 -0.00006 -0.00015 -0.00105 -0.00120 -1.02877 D20 -1.04745 0.00004 0.00048 -0.00036 0.00012 -1.04733 D21 1.05655 0.00004 0.00051 -0.00040 0.00010 1.05665 D22 -3.12926 0.00004 0.00050 -0.00042 0.00008 -3.12918 D23 -3.06725 0.00001 0.00001 -0.00053 -0.00052 -3.06777 D24 -0.96325 0.00001 0.00004 -0.00058 -0.00055 -0.96380 D25 1.13412 0.00001 0.00003 -0.00060 -0.00057 1.13356 D26 1.04410 -0.00005 -0.00006 -0.00138 -0.00144 1.04266 D27 -1.05680 -0.00006 -0.00009 -0.00175 -0.00184 -1.05864 D28 -3.13939 -0.00005 -0.00008 -0.00098 -0.00106 -3.14045 D29 3.10588 0.00005 0.00051 -0.00073 -0.00022 3.10566 D30 1.00498 0.00004 0.00049 -0.00111 -0.00062 1.00436 D31 -1.07761 0.00006 0.00049 -0.00034 0.00016 -1.07745 D32 -1.12636 -0.00001 0.00005 -0.00132 -0.00127 -1.12762 D33 3.05593 -0.00002 0.00003 -0.00169 -0.00166 3.05427 D34 0.97334 0.00000 0.00004 -0.00092 -0.00088 0.97246 D35 3.12422 0.00002 0.00004 0.00148 0.00151 3.12573 D36 -1.07849 0.00000 0.00006 0.00123 0.00129 -1.07720 D37 1.01705 0.00001 0.00007 0.00132 0.00139 1.01844 D38 -1.06275 0.00002 -0.00008 0.00185 0.00178 -1.06097 D39 1.01772 0.00001 -0.00005 0.00160 0.00156 1.01928 D40 3.11327 0.00002 -0.00004 0.00170 0.00166 3.11492 D41 1.03522 -0.00002 0.00004 0.00117 0.00121 1.03644 D42 3.11570 -0.00003 0.00007 0.00092 0.00099 3.11669 D43 -1.07194 -0.00002 0.00008 0.00102 0.00109 -1.07085 D44 3.09006 0.00000 -0.00011 0.00056 0.00045 3.09051 D45 -1.09677 -0.00001 -0.00006 -0.00025 -0.00031 -1.09707 D46 0.99510 0.00001 -0.00017 0.00039 0.00022 0.99532 D47 0.98316 -0.00001 -0.00014 0.00023 0.00009 0.98325 D48 3.07952 -0.00002 -0.00009 -0.00058 -0.00067 3.07885 D49 -1.11180 0.00000 -0.00020 0.00006 -0.00014 -1.11194 D50 -1.11814 0.00002 -0.00018 0.00030 0.00012 -1.11802 D51 0.97821 0.00001 -0.00013 -0.00050 -0.00063 0.97758 D52 3.07008 0.00003 -0.00024 0.00014 -0.00011 3.06997 D53 1.17676 -0.00001 0.00000 -0.01347 -0.01347 1.16329 D54 -1.95027 -0.00002 0.00005 -0.01464 -0.01459 -1.96486 D55 -3.00235 0.00001 0.00004 -0.01315 -0.01311 -3.01546 D56 0.15381 0.00000 0.00010 -0.01432 -0.01422 0.13959 D57 -0.90270 0.00000 0.00015 -0.01327 -0.01312 -0.91582 D58 2.25346 -0.00001 0.00020 -0.01444 -0.01424 2.23922 D59 -3.12691 -0.00001 0.00005 -0.00125 -0.00119 -3.12810 D60 0.01693 -0.00001 0.00006 -0.00160 -0.00154 0.01539 D61 0.00080 0.00000 0.00000 -0.00013 -0.00013 0.00068 D62 -3.13854 0.00000 0.00001 -0.00048 -0.00048 -3.13901 D63 3.12802 0.00001 -0.00005 0.00130 0.00124 3.12927 D64 -0.01582 0.00001 -0.00005 0.00126 0.00121 -0.01461 D65 0.00053 0.00000 0.00000 0.00017 0.00017 0.00070 D66 3.13987 0.00000 0.00000 0.00013 0.00013 3.14001 D67 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D68 -3.14133 0.00000 -0.00001 0.00002 0.00001 -3.14133 D69 3.13809 0.00000 -0.00001 0.00035 0.00034 3.13843 D70 -0.00197 0.00000 -0.00001 0.00037 0.00035 -0.00161 D71 0.00041 0.00000 0.00000 0.00010 0.00010 0.00051 D72 -3.14041 0.00000 0.00000 0.00003 0.00002 -3.14038 D73 3.14046 0.00000 0.00000 0.00008 0.00009 3.14055 D74 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D75 0.00089 0.00000 0.00000 -0.00006 -0.00006 0.00084 D76 -3.14001 0.00000 0.00000 -0.00014 -0.00014 -3.14015 D77 -3.14148 0.00000 0.00000 0.00001 0.00002 -3.14146 D78 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00074 D79 -0.00138 0.00000 0.00000 -0.00008 -0.00008 -0.00146 D80 -3.14075 0.00000 -0.00001 -0.00004 -0.00005 -3.14079 D81 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D82 0.00016 0.00000 -0.00001 0.00004 0.00004 0.00020 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.030820 0.001800 NO RMS Displacement 0.009651 0.001200 NO Predicted change in Energy=-2.172613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094606 0.461981 -0.116763 2 6 0 0.610350 -0.163646 0.951955 3 6 0 1.738185 0.270577 1.849408 4 1 0 2.245393 1.141014 1.409948 5 6 0 2.779044 -0.858301 2.019306 6 1 0 3.214199 -1.140356 1.052614 7 1 0 3.595242 -0.554985 2.683906 8 1 0 2.322331 -1.761059 2.444911 9 14 0 1.047366 0.882520 3.539966 10 6 0 0.083275 -0.507210 4.393082 11 1 0 -0.304734 -0.182374 5.365760 12 1 0 -0.775245 -0.809786 3.782186 13 1 0 0.697831 -1.399157 4.562431 14 6 0 -0.097013 2.360872 3.244593 15 1 0 -0.549035 2.702310 4.183162 16 1 0 0.438796 3.212456 2.808769 17 1 0 -0.904913 2.090910 2.555254 18 6 0 2.500929 1.419707 4.633700 19 6 0 3.280702 2.541355 4.290599 20 6 0 4.363965 2.945123 5.071455 21 6 0 4.696162 2.231980 6.225487 22 6 0 3.939823 1.117447 6.588969 23 6 0 2.857905 0.719597 5.800141 24 1 0 2.282358 -0.151791 6.103614 25 1 0 4.191096 0.557680 7.486628 26 1 0 5.538907 2.544333 6.837018 27 1 0 4.947925 3.815426 4.781955 28 1 0 3.040041 3.115586 3.397259 29 6 0 0.525211 1.772322 -0.715256 30 1 0 0.736226 1.660279 -1.787333 31 1 0 -0.269415 2.526856 -0.631337 32 1 0 1.420933 2.181951 -0.239294 33 1 0 -0.736400 -0.025353 -0.628239 34 1 0 0.162540 -1.121619 1.225603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341476 0.000000 3 C 2.569788 1.505318 0.000000 4 H 2.723566 2.141322 1.099112 0.000000 5 C 3.675886 2.514959 1.544869 2.157165 0.000000 6 H 3.696861 2.782827 2.191855 2.504180 1.096999 7 H 4.597001 3.473094 2.196953 2.514255 1.095387 8 H 4.057934 2.776963 2.196222 3.082060 1.097587 9 Si 3.802139 2.825463 1.926056 2.457451 2.888179 10 C 4.612826 3.498171 3.132724 4.036148 3.609051 11 H 5.534683 4.507705 4.091871 4.889065 4.600578 12 H 4.192354 3.216765 3.349648 4.307829 3.967754 13 H 5.071742 3.817024 3.351245 4.334232 3.330384 14 C 3.865387 3.482778 3.111885 3.215718 4.487328 15 H 4.891084 4.471977 4.073218 4.235232 5.332573 16 H 4.030175 3.856844 3.356104 3.084050 4.761415 17 H 3.285137 3.154300 3.286000 3.484029 4.749382 18 C 5.410594 4.431314 3.107179 3.245851 3.478753 19 C 5.822357 5.059086 3.673582 3.366151 4.119235 20 C 7.163171 6.381563 4.942622 4.598891 5.127731 21 C 8.033140 7.088231 5.634430 5.512340 5.560318 22 C 7.757717 6.671020 5.294133 5.449212 5.112026 23 C 6.535437 5.416321 4.130822 4.452703 4.097645 24 H 6.622391 5.416210 4.309616 4.868595 4.174617 25 H 8.637242 7.486254 6.154466 6.407190 5.821555 26 H 9.073680 8.139889 6.670211 6.501510 6.511921 27 H 7.667968 7.022569 5.609654 5.081987 5.846366 28 H 5.297693 4.757759 3.490666 2.912011 4.214102 29 C 1.503532 2.556328 3.209992 2.806077 4.413363 30 H 2.153694 3.293364 4.020084 3.573489 5.000685 31 H 2.158938 3.243394 3.908370 3.523019 5.270513 32 H 2.175420 2.752806 2.848978 2.117376 4.023540 33 H 1.090722 2.080835 3.514239 3.795485 4.479023 34 H 2.077101 1.092304 2.193171 3.080871 2.746888 6 7 8 9 10 6 H 0.000000 7 H 1.774532 0.000000 8 H 1.766123 1.769756 0.000000 9 Si 3.869639 3.048104 3.132601 0.000000 10 C 4.621935 3.906083 3.221938 1.894368 0.000000 11 H 5.648349 4.747736 4.233802 2.509123 1.096436 12 H 4.845153 4.513569 3.505454 2.498896 1.096268 13 H 4.326419 3.554782 2.693301 2.524611 1.096324 14 C 5.294100 4.738074 4.845930 1.892716 3.094743 15 H 6.223210 5.480217 5.584615 2.504762 3.277942 16 H 5.452881 4.916539 5.330661 2.516666 4.058616 17 H 5.446658 5.221945 5.026424 2.498250 3.332320 18 C 4.459467 2.983057 3.865225 1.896753 3.100961 19 C 4.903464 3.502531 4.778682 2.881488 4.419027 20 C 5.845013 4.306052 5.763259 4.195191 5.541038 21 C 6.350392 4.639181 5.989340 4.727238 5.669180 22 C 6.022909 4.262075 5.298613 4.209266 4.725928 23 C 5.111300 3.446614 4.206907 2.900516 3.344166 24 H 5.230505 3.685191 3.997180 3.027755 2.808595 25 H 6.725637 4.965804 5.855574 5.056156 5.251496 26 H 7.241583 5.534614 6.940704 5.814303 6.711830 27 H 6.439997 5.033096 6.591866 5.035756 6.519297 28 H 4.862173 3.780240 5.020332 2.996281 4.781086 29 C 4.340474 5.137680 5.069623 4.378504 5.611301 30 H 4.695658 5.750943 5.668612 5.392757 6.581936 31 H 5.331014 5.951821 5.879342 4.673063 5.880029 32 H 3.990307 4.556703 4.854358 4.013835 5.520854 33 H 4.435733 5.478498 4.670413 4.623849 5.110550 34 H 3.056615 3.772422 2.561306 3.186811 3.227493 11 12 13 14 15 11 H 0.000000 12 H 1.767126 0.000000 13 H 1.769473 1.768076 0.000000 14 C 3.318223 3.286652 4.062794 0.000000 15 H 3.127239 3.542143 4.303551 1.096274 0.000000 16 H 4.314616 4.312756 4.940587 1.096461 1.767771 17 H 3.664284 3.152176 4.333372 1.095797 1.774977 18 C 3.312751 4.053275 3.346974 3.092688 3.339213 19 C 4.629257 5.285768 4.719402 3.540573 3.834623 20 C 5.627131 6.494077 5.707225 4.855831 4.998559 21 C 5.619359 6.719997 5.651333 5.645960 5.648397 22 C 4.604567 5.815852 4.577190 5.387671 5.333812 23 C 3.317306 4.428424 3.269093 4.237470 4.260636 24 H 2.690428 3.894987 2.538088 4.488751 4.455426 25 H 5.025758 6.344872 4.958129 6.295574 6.162887 26 H 6.614202 7.775000 6.645365 6.686013 6.643113 27 H 6.626738 7.426090 6.730778 5.470888 5.640404 28 H 5.093039 5.487542 5.217900 3.230171 3.697283 29 C 6.441149 5.346537 6.159713 4.051414 5.100331 30 H 7.459605 6.277365 7.048484 5.148339 6.195525 31 H 6.580756 5.555919 6.582126 3.883311 4.825803 32 H 6.323336 5.472293 6.033554 3.804423 4.869257 33 H 6.011574 4.479810 5.557645 4.593660 5.533971 34 H 4.270999 2.740949 3.390868 4.033787 4.886301 16 17 18 19 20 16 H 0.000000 17 H 1.768527 0.000000 18 C 3.285836 4.046012 0.000000 19 C 3.274542 4.553427 1.408496 0.000000 20 C 4.538521 5.901019 2.447331 1.395071 0.000000 21 C 5.546211 6.697951 2.830657 2.417237 1.396681 22 C 5.562029 6.378868 2.446396 2.782887 2.413119 23 C 4.584184 5.154473 1.406474 2.403389 2.784271 24 H 5.056964 5.270603 2.162874 3.396580 3.871604 25 H 6.558198 7.255243 3.426215 3.870192 3.400416 26 H 6.533323 7.749962 3.917742 3.403491 2.158317 27 H 4.958758 6.495219 3.427716 2.155069 1.087312 28 H 2.668741 4.161922 2.166895 1.088905 2.141206 29 C 3.807913 3.583711 5.713067 5.765650 7.042551 30 H 4.860233 4.662278 6.663461 6.647699 7.864749 31 H 3.578539 3.278456 6.051546 6.068690 7.359688 32 H 3.364107 3.636942 5.049107 4.909973 6.119471 33 H 4.865955 3.826434 6.344801 6.849822 8.205118 34 H 4.622438 3.637000 4.851961 5.703903 6.998639 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418142 1.396811 0.000000 24 H 3.394653 2.143298 1.087505 0.000000 25 H 2.156119 1.087322 2.155888 2.461577 0.000000 26 H 1.087085 2.157452 3.404783 4.290930 2.487042 27 H 2.157422 3.400097 3.871569 4.958916 4.301274 28 H 3.394461 3.871586 3.398202 4.309779 4.958906 29 C 8.110612 8.089508 7.000007 7.299778 9.065593 30 H 8.956183 8.984438 7.934492 8.242643 9.957821 31 H 8.471124 8.475668 7.376330 7.684157 9.469698 32 H 7.247277 7.355484 6.377942 6.813287 8.366716 33 H 9.032267 8.675318 7.402571 7.378803 9.511636 34 H 7.536524 6.931593 5.619739 5.406402 7.632152 26 27 28 29 30 26 H 0.000000 27 H 2.487614 0.000000 28 H 4.289825 2.459102 0.000000 29 C 9.097801 7.345339 5.004149 0.000000 30 H 9.910940 8.095592 5.857088 1.098376 0.000000 31 H 9.461144 7.627895 5.246779 1.098997 1.760283 32 H 8.195317 6.349870 4.088729 1.093916 1.771268 33 H 10.085278 8.736895 6.350720 2.197924 2.520611 34 H 8.592584 7.740928 5.563273 3.503335 4.140755 31 32 33 34 31 H 0.000000 32 H 1.769162 0.000000 33 H 2.594583 3.110877 0.000000 34 H 4.116575 3.826623 2.333800 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0604438 0.3354508 0.3187111 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.7292194538 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000306 0.000385 0.000245 Rot= 1.000000 -0.000006 0.000004 0.000101 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) = -796.941923953 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 -0.000079349 0.000042356 0.000094883 2 6 0.000173002 -0.000107657 -0.000137671 3 6 -0.000166025 0.000156213 0.000181367 4 1 0.000086220 -0.000095193 -0.000068104 5 6 -0.000003236 -0.000045381 -0.000014315 6 1 0.000005392 0.000008358 -0.000008101 7 1 0.000003878 0.000015157 -0.000020507 8 1 0.000012541 0.000026337 -0.000008522 9 14 0.000040212 0.000017774 -0.000015575 10 6 -0.000007770 -0.000063886 0.000035830 11 1 0.000003767 0.000006572 -0.000015154 12 1 -0.000000407 0.000003532 -0.000009806 13 1 0.000005831 0.000005799 -0.000002515 14 6 -0.000046726 0.000057121 -0.000045110 15 1 -0.000001935 -0.000026443 0.000012344 16 1 0.000021815 -0.000036601 0.000009434 17 1 0.000011789 -0.000020938 0.000029700 18 6 0.000003507 0.000020416 -0.000034595 19 6 -0.000027918 -0.000007173 -0.000001986 20 6 0.000017232 0.000000394 0.000031669 21 6 -0.000001072 0.000026703 -0.000005977 22 6 -0.000021919 -0.000014286 0.000000068 23 6 -0.000006651 0.000015159 0.000020366 24 1 0.000002413 -0.000012308 0.000005277 25 1 0.000000840 -0.000002072 -0.000000007 26 1 -0.000006305 0.000003447 0.000004391 27 1 -0.000012665 0.000008540 0.000005050 28 1 -0.000005871 0.000006186 0.000013135 29 6 -0.000021743 0.000007370 -0.000033610 30 1 0.000001632 0.000002340 0.000000687 31 1 0.000005403 -0.000008264 -0.000007215 32 1 0.000003780 0.000022890 0.000017333 33 1 0.000007482 -0.000005839 -0.000011060 34 1 0.000002855 -0.000006620 -0.000021704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181367 RMS 0.000046167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108025 RMS 0.000020117 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= -2.56D-06 DEPred=-2.17D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 8.3487D-01 1.4470D-01 Trust test= 1.18D+00 RLast= 4.82D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00048 0.00113 0.00132 0.00151 0.00205 Eigenvalues --- 0.00350 0.01192 0.01304 0.01864 0.02046 Eigenvalues --- 0.02053 0.02148 0.02196 0.02318 0.02423 Eigenvalues --- 0.02445 0.02517 0.02582 0.02792 0.03103 Eigenvalues --- 0.03142 0.03521 0.03650 0.03992 0.04506 Eigenvalues --- 0.04753 0.04994 0.05227 0.05397 0.05505 Eigenvalues --- 0.06806 0.06873 0.08136 0.08222 0.10786 Eigenvalues --- 0.11640 0.12298 0.12746 0.13064 0.13215 Eigenvalues --- 0.13342 0.13754 0.14073 0.14289 0.14494 Eigenvalues --- 0.14765 0.14875 0.15555 0.15626 0.15857 Eigenvalues --- 0.15981 0.16027 0.16413 0.16689 0.16838 Eigenvalues --- 0.17089 0.18563 0.19334 0.19665 0.19915 Eigenvalues --- 0.20126 0.21413 0.21741 0.21978 0.23359 Eigenvalues --- 0.27729 0.31570 0.32624 0.33471 0.33763 Eigenvalues --- 0.33857 0.33943 0.34017 0.34060 0.34163 Eigenvalues --- 0.34228 0.34344 0.34393 0.34452 0.34593 Eigenvalues --- 0.34714 0.34839 0.35113 0.35128 0.35141 Eigenvalues --- 0.35156 0.35220 0.35329 0.35559 0.41560 Eigenvalues --- 0.41771 0.45561 0.45844 0.46752 0.60482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.43830352D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21259 -0.21259 Iteration 1 RMS(Cart)= 0.00529160 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53502 0.00001 0.00000 0.00001 0.00000 2.53503 R2 2.84126 0.00002 -0.00002 0.00001 -0.00001 2.84126 R3 2.06117 0.00000 0.00001 0.00002 0.00003 2.06119 R4 2.84464 0.00001 0.00005 0.00002 0.00007 2.84471 R5 2.06416 0.00000 0.00000 -0.00002 -0.00001 2.06414 R6 2.07702 -0.00001 0.00000 -0.00004 -0.00004 2.07698 R7 2.91938 0.00000 0.00003 0.00004 0.00006 2.91944 R8 3.63972 0.00002 0.00003 -0.00003 0.00000 3.63971 R9 2.07303 0.00000 0.00000 0.00001 0.00001 2.07304 R10 2.06998 -0.00001 0.00001 -0.00002 -0.00001 2.06997 R11 2.07414 -0.00002 -0.00002 -0.00005 -0.00007 2.07407 R12 3.57984 0.00003 0.00002 0.00023 0.00024 3.58008 R13 3.57671 -0.00001 0.00008 0.00002 0.00010 3.57681 R14 3.58434 0.00000 -0.00003 0.00002 -0.00001 3.58433 R15 2.07196 -0.00001 -0.00001 -0.00001 -0.00001 2.07195 R16 2.07165 0.00000 -0.00001 -0.00001 -0.00002 2.07163 R17 2.07175 -0.00001 0.00000 -0.00001 -0.00002 2.07173 R18 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R19 2.07201 -0.00002 -0.00001 -0.00006 -0.00006 2.07195 R20 2.07076 -0.00003 -0.00002 -0.00005 -0.00007 2.07068 R21 2.66167 -0.00001 0.00001 -0.00005 -0.00004 2.66163 R22 2.65785 0.00002 -0.00003 0.00010 0.00007 2.65793 R23 2.63630 0.00003 -0.00001 0.00008 0.00007 2.63638 R24 2.05773 -0.00001 0.00001 -0.00004 -0.00003 2.05770 R25 2.63934 -0.00001 0.00000 -0.00006 -0.00005 2.63929 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63639 0.00001 0.00000 0.00004 0.00004 2.63643 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63959 -0.00001 0.00001 -0.00005 -0.00004 2.63955 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05509 0.00001 0.00000 0.00002 0.00002 2.05511 R32 2.07563 0.00000 0.00003 0.00001 0.00004 2.07567 R33 2.07680 -0.00001 -0.00003 -0.00002 -0.00005 2.07676 R34 2.06720 0.00002 -0.00002 0.00004 0.00002 2.06723 A1 2.23123 0.00005 0.00010 0.00033 0.00043 2.23166 A2 2.04668 -0.00002 -0.00003 -0.00013 -0.00016 2.04652 A3 2.00526 -0.00003 -0.00007 -0.00020 -0.00027 2.00500 A4 2.25040 0.00005 0.00005 0.00021 0.00026 2.25067 A5 2.03867 -0.00004 -0.00006 -0.00024 -0.00030 2.03837 A6 1.99411 -0.00001 0.00001 0.00002 0.00004 1.99415 A7 1.91327 0.00001 0.00001 -0.00007 -0.00007 1.91320 A8 1.93861 -0.00007 -0.00013 -0.00027 -0.00040 1.93821 A9 1.92433 0.00004 0.00018 0.00002 0.00020 1.92453 A10 1.88783 -0.00004 -0.00032 -0.00013 -0.00045 1.88738 A11 1.83884 0.00002 0.00028 0.00014 0.00042 1.83926 A12 1.95767 0.00004 -0.00002 0.00034 0.00032 1.95799 A13 1.93717 -0.00001 -0.00001 -0.00008 -0.00009 1.93707 A14 1.94595 -0.00001 0.00000 -0.00007 -0.00007 1.94588 A15 1.94261 0.00000 0.00001 0.00007 0.00008 1.94269 A16 1.88628 0.00000 0.00001 -0.00004 -0.00003 1.88625 A17 1.87055 0.00001 0.00001 0.00007 0.00008 1.87063 A18 1.87815 0.00001 -0.00001 0.00005 0.00005 1.87820 A19 1.92275 0.00000 0.00004 0.00003 0.00006 1.92282 A20 1.90503 -0.00001 0.00000 -0.00022 -0.00022 1.90481 A21 1.89784 0.00003 0.00001 0.00098 0.00099 1.89883 A22 1.91301 0.00001 0.00005 -0.00023 -0.00018 1.91283 A23 1.91569 -0.00002 0.00004 -0.00038 -0.00034 1.91535 A24 1.90935 -0.00001 -0.00014 -0.00016 -0.00031 1.90905 A25 1.94150 -0.00002 0.00001 -0.00050 -0.00049 1.94101 A26 1.92845 -0.00001 -0.00003 -0.00003 -0.00006 1.92839 A27 1.96182 0.00000 -0.00002 0.00033 0.00032 1.96214 A28 1.87443 0.00001 -0.00003 0.00011 0.00008 1.87451 A29 1.87798 0.00001 0.00002 0.00002 0.00004 1.87802 A30 1.87603 0.00001 0.00004 0.00008 0.00013 1.87616 A31 1.93795 -0.00002 -0.00011 -0.00010 -0.00020 1.93775 A32 1.95325 -0.00005 -0.00022 -0.00009 -0.00031 1.95295 A33 1.92999 -0.00001 0.00015 -0.00013 0.00002 1.93001 A34 1.87538 0.00003 0.00005 0.00023 0.00028 1.87566 A35 1.88737 0.00001 0.00001 -0.00001 0.00000 1.88737 A36 1.87714 0.00004 0.00012 0.00012 0.00024 1.87738 A37 2.10521 0.00004 -0.00007 0.00060 0.00053 2.10574 A38 2.13146 -0.00004 0.00006 -0.00052 -0.00046 2.13100 A39 2.04644 -0.00001 0.00001 -0.00008 -0.00006 2.04637 A40 2.12236 0.00000 -0.00001 0.00001 0.00000 2.12236 A41 2.09144 0.00000 0.00000 0.00008 0.00007 2.09151 A42 2.06938 0.00000 0.00001 -0.00009 -0.00007 2.06931 A43 2.09369 0.00000 0.00000 0.00005 0.00005 2.09374 A44 2.09400 0.00000 0.00000 -0.00008 -0.00008 2.09393 A45 2.09549 0.00000 0.00000 0.00003 0.00003 2.09552 A46 2.08775 0.00000 0.00000 -0.00004 -0.00004 2.08771 A47 2.09727 0.00000 -0.00001 0.00005 0.00004 2.09731 A48 2.09816 0.00000 0.00001 -0.00001 0.00000 2.09816 A49 2.09477 0.00000 0.00000 -0.00001 -0.00001 2.09476 A50 2.09565 0.00000 0.00002 0.00002 0.00004 2.09569 A51 2.09277 0.00000 -0.00002 -0.00001 -0.00003 2.09274 A52 2.12136 0.00001 0.00000 0.00007 0.00006 2.12142 A53 2.08974 0.00000 0.00002 0.00003 0.00005 2.08979 A54 2.07209 -0.00001 -0.00002 -0.00010 -0.00012 2.07197 A55 1.93333 0.00000 0.00003 -0.00001 0.00002 1.93335 A56 1.94000 0.00000 -0.00009 -0.00009 -0.00018 1.93982 A57 1.96889 0.00001 0.00009 0.00016 0.00024 1.96913 A58 1.85821 0.00000 0.00000 -0.00004 -0.00003 1.85818 A59 1.88133 0.00000 0.00000 0.00001 0.00001 1.88135 A60 1.87730 -0.00001 -0.00003 -0.00004 -0.00007 1.87723 D1 0.01342 0.00001 -0.00023 -0.00038 -0.00061 0.01281 D2 -3.12970 -0.00003 -0.00031 0.00013 -0.00018 -3.12988 D3 -3.13178 0.00000 -0.00014 -0.00060 -0.00074 -3.13252 D4 0.00829 -0.00003 -0.00022 -0.00010 -0.00031 0.00797 D5 2.20681 -0.00001 -0.00279 -0.00205 -0.00484 2.20197 D6 -2.01418 -0.00001 -0.00283 -0.00216 -0.00499 -2.01917 D7 0.09612 -0.00001 -0.00288 -0.00216 -0.00504 0.09107 D8 -0.93125 0.00000 -0.00289 -0.00183 -0.00471 -0.93596 D9 1.13095 -0.00001 -0.00292 -0.00194 -0.00486 1.12609 D10 -3.04194 -0.00001 -0.00297 -0.00194 -0.00491 -3.04686 D11 -0.17454 -0.00011 0.00000 0.00000 0.00000 -0.17453 D12 -2.25981 -0.00002 0.00047 0.00038 0.00085 -2.25896 D13 1.84217 -0.00005 0.00045 0.00014 0.00058 1.84275 D14 2.96855 -0.00007 0.00008 -0.00049 -0.00041 2.96814 D15 0.88327 0.00001 0.00055 -0.00011 0.00044 0.88371 D16 -1.29793 -0.00002 0.00053 -0.00036 0.00017 -1.29776 D17 1.05308 -0.00003 -0.00025 -0.00157 -0.00182 1.05126 D18 -3.12613 -0.00004 -0.00025 -0.00172 -0.00197 -3.12810 D19 -1.02877 -0.00003 -0.00025 -0.00166 -0.00191 -1.03068 D20 -1.04733 0.00003 0.00003 -0.00123 -0.00121 -1.04854 D21 1.05665 0.00002 0.00002 -0.00138 -0.00136 1.05529 D22 -3.12918 0.00002 0.00002 -0.00131 -0.00130 -3.13048 D23 -3.06777 0.00000 -0.00011 -0.00151 -0.00162 -3.06939 D24 -0.96380 -0.00001 -0.00012 -0.00166 -0.00178 -0.96557 D25 1.13356 0.00000 -0.00012 -0.00159 -0.00171 1.13185 D26 1.04266 -0.00002 -0.00031 -0.00219 -0.00250 1.04016 D27 -1.05864 -0.00003 -0.00039 -0.00179 -0.00218 -1.06082 D28 -3.14045 -0.00003 -0.00023 -0.00203 -0.00226 3.14048 D29 3.10566 0.00002 -0.00005 -0.00219 -0.00224 3.10341 D30 1.00436 0.00001 -0.00013 -0.00179 -0.00192 1.00244 D31 -1.07745 0.00002 0.00003 -0.00203 -0.00200 -1.07945 D32 -1.12762 0.00001 -0.00027 -0.00209 -0.00236 -1.12999 D33 3.05427 0.00000 -0.00035 -0.00169 -0.00204 3.05223 D34 0.97246 0.00001 -0.00019 -0.00193 -0.00212 0.97033 D35 3.12573 0.00002 0.00032 -0.00070 -0.00037 3.12536 D36 -1.07720 0.00001 0.00027 -0.00090 -0.00063 -1.07783 D37 1.01844 0.00002 0.00030 -0.00060 -0.00030 1.01814 D38 -1.06097 0.00001 0.00038 -0.00110 -0.00072 -1.06170 D39 1.01928 0.00000 0.00033 -0.00131 -0.00098 1.01830 D40 3.11492 0.00001 0.00035 -0.00100 -0.00065 3.11428 D41 1.03644 -0.00001 0.00026 -0.00168 -0.00142 1.03501 D42 3.11669 -0.00002 0.00021 -0.00189 -0.00168 3.11501 D43 -1.07085 -0.00001 0.00023 -0.00158 -0.00135 -1.07220 D44 3.09051 -0.00001 0.00009 0.00060 0.00070 3.09120 D45 -1.09707 -0.00001 -0.00007 0.00077 0.00070 -1.09637 D46 0.99532 0.00000 0.00005 0.00077 0.00082 0.99613 D47 0.98325 -0.00001 0.00002 0.00085 0.00087 0.98411 D48 3.07885 -0.00001 -0.00014 0.00102 0.00087 3.07973 D49 -1.11194 0.00000 -0.00003 0.00102 0.00099 -1.11095 D50 -1.11802 0.00002 0.00003 0.00156 0.00159 -1.11644 D51 0.97758 0.00001 -0.00013 0.00173 0.00159 0.97917 D52 3.06997 0.00002 -0.00002 0.00173 0.00170 3.07168 D53 1.16329 0.00000 -0.00286 0.00936 0.00649 1.16978 D54 -1.96486 -0.00001 -0.00310 0.00919 0.00609 -1.95876 D55 -3.01546 0.00001 -0.00279 0.00977 0.00698 -3.00848 D56 0.13959 0.00000 -0.00302 0.00960 0.00658 0.14616 D57 -0.91582 0.00001 -0.00279 0.00915 0.00636 -0.90946 D58 2.23922 0.00000 -0.00303 0.00898 0.00595 2.24518 D59 -3.12810 -0.00001 -0.00025 0.00001 -0.00024 -3.12834 D60 0.01539 0.00000 -0.00033 0.00032 -0.00001 0.01538 D61 0.00068 0.00000 -0.00003 0.00017 0.00014 0.00082 D62 -3.13901 0.00001 -0.00010 0.00047 0.00037 -3.13864 D63 3.12927 0.00001 0.00026 -0.00008 0.00019 3.12945 D64 -0.01461 0.00001 0.00026 -0.00003 0.00023 -0.01438 D65 0.00070 -0.00001 0.00004 -0.00024 -0.00021 0.00049 D66 3.14001 0.00000 0.00003 -0.00019 -0.00017 3.13984 D67 -0.00128 0.00000 0.00000 -0.00002 -0.00002 -0.00131 D68 -3.14133 0.00000 0.00000 0.00011 0.00011 -3.14122 D69 3.13843 0.00000 0.00007 -0.00032 -0.00025 3.13818 D70 -0.00161 0.00000 0.00007 -0.00019 -0.00011 -0.00173 D71 0.00051 0.00000 0.00002 -0.00006 -0.00004 0.00047 D72 -3.14038 0.00000 0.00001 -0.00003 -0.00003 -3.14041 D73 3.14055 0.00000 0.00002 -0.00019 -0.00017 3.14038 D74 -0.00034 0.00000 0.00000 -0.00016 -0.00016 -0.00050 D75 0.00084 0.00000 -0.00001 -0.00001 -0.00002 0.00081 D76 -3.14015 0.00000 -0.00003 0.00003 0.00000 -3.14015 D77 -3.14146 0.00000 0.00000 -0.00004 -0.00004 -3.14150 D78 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D79 -0.00146 0.00000 -0.00002 0.00017 0.00015 -0.00131 D80 -3.14079 0.00000 -0.00001 0.00012 0.00011 -3.14068 D81 3.13953 0.00000 0.00000 0.00013 0.00013 3.13966 D82 0.00020 0.00000 0.00001 0.00008 0.00009 0.00028 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.019980 0.001800 NO RMS Displacement 0.005292 0.001200 NO Predicted change in Energy=-4.846148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093370 0.458400 -0.116852 2 6 0 0.610033 -0.165116 0.952658 3 6 0 1.738245 0.270833 1.848859 4 1 0 2.244964 1.140660 1.407689 5 6 0 2.779762 -0.857492 2.018708 6 1 0 3.212780 -1.141312 1.051566 7 1 0 3.597405 -0.552538 2.680769 8 1 0 2.324314 -1.759477 2.447196 9 14 0 1.048568 0.884435 3.539280 10 6 0 0.082108 -0.503441 4.393020 11 1 0 -0.304717 -0.177243 5.365705 12 1 0 -0.777325 -0.804270 3.782558 13 1 0 0.694789 -1.396640 4.562501 14 6 0 -0.093751 2.364276 3.243072 15 1 0 -0.544602 2.707187 4.181668 16 1 0 0.443374 3.214395 2.806096 17 1 0 -0.902508 2.094856 2.554590 18 6 0 2.501872 1.420349 4.633973 19 6 0 3.278730 2.545513 4.295899 20 6 0 4.361486 2.948111 5.078131 21 6 0 4.696085 2.230252 6.228504 22 6 0 3.942595 1.112167 6.587042 23 6 0 2.861165 0.715589 5.796945 24 1 0 2.287865 -0.158579 6.096693 25 1 0 4.195687 0.548645 7.481839 26 1 0 5.538435 2.541661 6.841057 27 1 0 4.943069 3.821289 4.792528 28 1 0 3.036116 3.123657 3.405639 29 6 0 0.522158 1.768128 -0.717975 30 1 0 0.737457 1.653317 -1.788927 31 1 0 -0.275226 2.520290 -0.639436 32 1 0 1.414757 2.182340 -0.240086 33 1 0 -0.737308 -0.030656 -0.627249 34 1 0 0.162835 -1.122939 1.227799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341478 0.000000 3 C 2.569983 1.505354 0.000000 4 H 2.723796 2.141286 1.099088 0.000000 5 C 3.675444 2.514672 1.544903 2.156841 0.000000 6 H 3.695267 2.781552 2.191821 2.504174 1.097005 7 H 4.596405 3.472875 2.196928 2.513314 1.095383 8 H 4.058378 2.777480 2.196279 3.081828 1.097548 9 Si 3.802789 2.825683 1.926054 2.457782 2.888508 10 C 4.611313 3.497036 3.132897 4.036485 3.611101 11 H 5.533620 4.506873 4.091782 4.889134 4.602080 12 H 4.190208 3.215838 3.350094 4.307782 3.970752 13 H 5.069440 3.815076 3.351584 4.335178 3.332968 14 C 3.867359 3.484127 3.111679 3.214881 4.487308 15 H 4.892987 4.473233 4.072985 4.234459 5.332610 16 H 4.032572 3.857992 3.355228 3.082474 4.760142 17 H 3.287303 3.156175 3.286137 3.483168 4.750015 18 C 5.412630 4.432250 3.108276 3.248559 3.479281 19 C 5.828802 5.064259 3.679032 3.374025 4.124926 20 C 7.169611 6.386322 4.947465 4.606374 5.132693 21 C 8.036665 7.090005 5.636438 5.516834 5.561370 22 C 7.757973 6.669612 5.293146 5.450547 5.108955 23 C 6.534510 5.413904 4.128697 4.452634 4.093444 24 H 6.618505 5.410754 4.304715 4.865862 4.166582 25 H 8.635812 7.483086 6.151965 6.407113 5.816173 26 H 9.077511 8.141808 6.672342 6.506246 6.513031 27 H 7.676628 7.029313 5.616211 5.091432 5.853629 28 H 5.307664 4.766448 3.499520 2.924039 4.223606 29 C 1.503528 2.556593 3.210824 2.807174 4.413625 30 H 2.153720 3.292297 4.018249 3.571239 4.997325 31 H 2.158784 3.244973 3.912254 3.527813 5.273338 32 H 2.175597 2.753320 2.849946 2.118845 4.025664 33 H 1.090737 2.080748 3.514309 3.795643 4.478228 34 H 2.076907 1.092297 2.193224 3.080828 2.746689 6 7 8 9 10 6 H 0.000000 7 H 1.774512 0.000000 8 H 1.766149 1.769751 0.000000 9 Si 3.869907 3.049344 3.132163 0.000000 10 C 4.623126 3.910439 3.223561 1.894497 0.000000 11 H 5.649248 4.751451 4.234733 2.508859 1.096429 12 H 4.846942 4.518359 3.509384 2.498959 1.096260 13 H 4.328063 3.560703 2.694720 2.524964 1.096315 14 C 5.293864 4.737998 4.846215 1.892766 3.094691 15 H 6.223054 5.480395 5.584815 2.504652 3.278043 16 H 5.451620 4.914611 5.329742 2.516452 4.058466 17 H 5.446784 5.222436 5.027902 2.498286 3.331732 18 C 4.461069 2.984540 3.863265 1.896747 3.100691 19 C 4.911489 3.508293 4.781376 2.881887 4.418591 20 C 5.852874 4.311114 5.764830 4.195503 5.540367 21 C 6.353607 4.640845 5.986779 4.727317 5.668409 22 C 6.020988 4.260208 5.291833 4.209051 4.725176 23 C 5.107869 3.443943 4.199401 2.900184 3.343680 24 H 5.222502 3.679488 3.985352 3.027226 2.808344 25 H 6.720898 4.961937 5.846117 5.055777 5.250640 26 H 7.245079 5.536213 6.938038 5.814382 6.710964 27 H 6.451055 5.039911 6.595711 5.036157 6.518577 28 H 4.874713 3.788784 5.026954 2.997052 4.780891 29 C 4.339996 5.137518 5.070510 4.379753 5.610342 30 H 4.691010 5.746588 5.666570 5.392379 6.580087 31 H 5.332261 5.955107 5.882288 4.678688 5.881857 32 H 3.993484 4.557949 4.856614 4.012761 5.518608 33 H 4.433415 5.477689 4.670606 4.624576 5.108626 34 H 3.055087 3.772632 2.562050 3.187007 3.226285 11 12 13 14 15 11 H 0.000000 12 H 1.767166 0.000000 13 H 1.769485 1.768144 0.000000 14 C 3.318041 3.286032 4.062903 0.000000 15 H 3.127207 3.541719 4.303779 1.096274 0.000000 16 H 4.314447 4.311990 4.940628 1.096428 1.767925 17 H 3.663626 3.150953 4.332852 1.095757 1.774944 18 C 3.311295 4.053020 3.347549 3.092388 3.337894 19 C 4.625903 5.285466 4.721059 3.537643 3.828454 20 C 5.623521 6.493554 5.708537 4.853600 4.993134 21 C 5.616803 6.719314 5.651573 5.645643 5.646398 22 C 4.603684 5.815110 4.576147 5.389063 5.335247 23 C 3.317518 4.427903 3.267804 4.239335 4.263195 24 H 2.693729 3.894550 2.534646 4.492220 4.461256 25 H 5.025791 6.343966 4.956102 6.297851 6.166098 26 H 6.611469 7.774219 6.645520 6.685692 6.641016 27 H 6.622390 7.425547 6.732576 5.467472 5.632842 28 H 5.089102 5.487532 5.220461 3.224772 3.687440 29 C 6.440447 5.344220 6.158651 4.052731 5.101599 30 H 7.458273 6.275010 7.045899 5.149503 6.196960 31 H 6.583257 5.555073 6.583571 3.889877 4.832239 32 H 6.320531 5.468704 6.032602 3.800143 4.864818 33 H 6.010334 4.477329 5.554306 4.596657 5.537021 34 H 4.270271 2.740848 3.387938 4.035819 4.888320 16 17 18 19 20 16 H 0.000000 17 H 1.768622 0.000000 18 C 3.285902 4.045812 0.000000 19 C 3.272027 4.551703 1.408473 0.000000 20 C 4.537031 5.899655 2.447345 1.395110 0.000000 21 C 5.546797 6.697777 2.830731 2.417281 1.396652 22 C 5.564123 6.379763 2.446454 2.782900 2.413084 23 C 4.586384 5.155626 1.406514 2.403356 2.784208 24 H 5.060349 5.272849 2.162952 3.396585 3.871550 25 H 6.561146 7.256731 3.426254 3.870207 3.400403 26 H 6.533998 7.749786 3.917815 3.403544 2.158315 27 H 4.955954 6.493051 3.427695 2.155057 1.087313 28 H 2.662704 4.158783 2.166905 1.088887 2.141179 29 C 3.810114 3.584147 5.716954 5.774249 7.051782 30 H 4.861860 4.663752 6.664914 6.654261 7.871884 31 H 3.587458 3.282725 6.060609 6.081840 7.373784 32 H 3.359753 3.631471 5.051623 4.917464 6.128054 33 H 4.869520 3.830038 6.346508 6.855844 8.211097 34 H 4.624088 3.639991 4.851951 5.707853 7.001940 21 22 23 24 25 21 C 0.000000 22 C 1.395138 0.000000 23 C 2.418136 1.396790 0.000000 24 H 3.394615 2.143215 1.087516 0.000000 25 H 2.156165 1.087323 2.155850 2.461418 0.000000 26 H 1.087084 2.157471 3.404774 4.290872 2.487103 27 H 2.157413 3.400085 3.871506 4.958862 4.301299 28 H 3.394442 3.871579 3.398197 4.309840 4.958900 29 C 8.117191 8.092772 7.001640 7.298604 9.067463 30 H 8.960066 8.984577 7.933153 8.238309 9.956242 31 H 8.483316 8.484976 7.383826 7.689031 9.477950 32 H 7.253417 7.358323 6.378808 6.811533 8.368432 33 H 9.035198 8.674880 7.401091 7.374241 9.509329 34 H 7.536663 6.928475 5.615893 5.399247 7.626998 26 27 28 29 30 26 H 0.000000 27 H 2.487646 0.000000 28 H 4.289804 2.458988 0.000000 29 C 9.104963 7.357008 5.016138 0.000000 30 H 9.915401 8.105728 5.867644 1.098396 0.000000 31 H 9.474011 7.643914 5.262288 1.098972 1.760255 32 H 8.202220 6.361001 4.099536 1.093930 1.771302 33 H 10.088477 8.745178 6.360236 2.197751 2.521943 34 H 8.592731 7.746181 5.570665 3.503344 4.139858 31 32 33 34 31 H 0.000000 32 H 1.769105 0.000000 33 H 2.592489 3.111050 0.000000 34 H 4.117230 3.827122 2.333354 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0613713 0.3351207 0.3185789 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.6479960986 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000465 0.000432 0.000102 Rot= 1.000000 -0.000024 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) = -796.941924439 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 -0.000095846 0.000050949 0.000088792 2 6 0.000147099 -0.000092194 -0.000133387 3 6 -0.000119078 0.000129566 0.000137916 4 1 0.000065556 -0.000056994 -0.000057347 5 6 0.000003991 -0.000022252 -0.000004221 6 1 0.000002876 0.000006391 -0.000002660 7 1 -0.000000208 0.000009710 -0.000005724 8 1 0.000009250 0.000000448 -0.000002328 9 14 -0.000014257 0.000012734 -0.000020126 10 6 0.000007186 -0.000016563 0.000009220 11 1 0.000002032 -0.000005643 -0.000005989 12 1 0.000002867 -0.000006894 -0.000009482 13 1 0.000002105 -0.000003376 -0.000005576 14 6 -0.000010448 -0.000002779 -0.000002786 15 1 -0.000001139 -0.000006696 0.000001760 16 1 -0.000005884 -0.000004034 0.000001963 17 1 0.000005548 -0.000011850 0.000003989 18 6 0.000009213 0.000004881 -0.000012205 19 6 -0.000013923 -0.000003200 0.000005087 20 6 -0.000000179 0.000006654 0.000009109 21 6 -0.000003676 0.000008884 0.000000218 22 6 -0.000013527 -0.000004694 -0.000003091 23 6 0.000003347 0.000001401 0.000014227 24 1 0.000000914 -0.000001637 -0.000004746 25 1 0.000001558 0.000003268 0.000001863 26 1 -0.000006674 0.000006023 0.000004762 27 1 -0.000008978 0.000006565 0.000006491 28 1 -0.000005844 0.000002226 0.000000382 29 6 0.000005952 0.000012583 -0.000007029 30 1 -0.000000719 0.000002936 -0.000001584 31 1 -0.000001522 -0.000005922 -0.000004349 32 1 0.000006564 -0.000001180 0.000011923 33 1 0.000009579 -0.000005560 -0.000007791 34 1 0.000016266 -0.000013751 -0.000007280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147099 RMS 0.000036213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088934 RMS 0.000011871 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= -4.86D-07 DEPred=-4.85D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.21D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00050 0.00114 0.00132 0.00143 0.00205 Eigenvalues --- 0.00348 0.01180 0.01276 0.01891 0.02046 Eigenvalues --- 0.02057 0.02149 0.02196 0.02316 0.02423 Eigenvalues --- 0.02445 0.02515 0.02574 0.02837 0.03079 Eigenvalues --- 0.03119 0.03520 0.03649 0.03992 0.04495 Eigenvalues --- 0.04761 0.04990 0.05225 0.05395 0.05490 Eigenvalues --- 0.06805 0.06874 0.08197 0.08222 0.10753 Eigenvalues --- 0.11683 0.12324 0.12767 0.13090 0.13192 Eigenvalues --- 0.13343 0.13713 0.14076 0.14287 0.14514 Eigenvalues --- 0.14635 0.14878 0.15507 0.15653 0.15850 Eigenvalues --- 0.15987 0.16027 0.16430 0.16682 0.16852 Eigenvalues --- 0.17096 0.18554 0.19161 0.19647 0.19947 Eigenvalues --- 0.20128 0.21692 0.21838 0.22006 0.23367 Eigenvalues --- 0.27713 0.31674 0.32612 0.33476 0.33756 Eigenvalues --- 0.33851 0.33945 0.34019 0.34054 0.34146 Eigenvalues --- 0.34223 0.34330 0.34364 0.34452 0.34593 Eigenvalues --- 0.34725 0.34838 0.35118 0.35128 0.35140 Eigenvalues --- 0.35155 0.35218 0.35328 0.35550 0.41554 Eigenvalues --- 0.41770 0.45563 0.45843 0.46751 0.60549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.30244551D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99160 0.02641 -0.01801 Iteration 1 RMS(Cart)= 0.00081825 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53503 -0.00001 0.00000 -0.00001 -0.00001 2.53501 R2 2.84126 0.00001 0.00000 0.00002 0.00002 2.84127 R3 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R4 2.84471 0.00000 0.00000 0.00001 0.00001 2.84472 R5 2.06414 0.00001 0.00000 0.00001 0.00001 2.06415 R6 2.07698 0.00001 0.00000 0.00002 0.00002 2.07699 R7 2.91944 0.00001 0.00000 0.00001 0.00002 2.91946 R8 3.63971 -0.00001 0.00000 -0.00007 -0.00007 3.63965 R9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R10 2.06997 -0.00001 0.00000 -0.00001 -0.00001 2.06996 R11 2.07407 0.00000 0.00000 0.00000 -0.00001 2.07406 R12 3.58008 0.00001 0.00000 0.00002 0.00002 3.58010 R13 3.57681 -0.00001 0.00001 -0.00003 -0.00002 3.57679 R14 3.58433 0.00000 0.00000 0.00001 0.00001 3.58434 R15 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R16 2.07163 0.00000 0.00000 0.00002 0.00001 2.07165 R17 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R18 2.07166 0.00000 0.00000 0.00000 0.00000 2.07165 R19 2.07195 0.00000 0.00000 -0.00001 -0.00001 2.07194 R20 2.07068 -0.00001 0.00000 -0.00002 -0.00002 2.07066 R21 2.66163 -0.00001 0.00000 -0.00002 -0.00001 2.66161 R22 2.65793 0.00001 0.00000 0.00001 0.00001 2.65793 R23 2.63638 0.00001 0.00000 0.00001 0.00001 2.63639 R24 2.05770 0.00000 0.00000 0.00001 0.00001 2.05770 R25 2.63929 0.00000 0.00000 -0.00001 -0.00001 2.63928 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63643 0.00000 0.00000 0.00001 0.00001 2.63644 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63955 -0.00001 0.00000 -0.00001 -0.00001 2.63954 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05511 0.00000 0.00000 0.00000 0.00000 2.05510 R32 2.07567 0.00000 0.00000 0.00001 0.00001 2.07567 R33 2.07676 0.00000 0.00000 -0.00001 -0.00002 2.07674 R34 2.06723 0.00001 0.00000 0.00002 0.00002 2.06724 A1 2.23166 -0.00002 0.00000 -0.00009 -0.00008 2.23158 A2 2.04652 0.00001 0.00000 0.00005 0.00005 2.04657 A3 2.00500 0.00001 0.00000 0.00004 0.00004 2.00503 A4 2.25067 -0.00001 0.00000 0.00000 0.00001 2.25067 A5 2.03837 0.00001 0.00000 0.00003 0.00003 2.03839 A6 1.99415 0.00000 0.00000 -0.00003 -0.00003 1.99412 A7 1.91320 0.00000 0.00000 -0.00004 -0.00004 1.91316 A8 1.93821 -0.00003 -0.00001 -0.00008 -0.00009 1.93813 A9 1.92453 0.00002 0.00001 0.00004 0.00005 1.92458 A10 1.88738 -0.00002 -0.00002 0.00017 0.00015 1.88753 A11 1.83926 0.00002 0.00002 -0.00020 -0.00018 1.83907 A12 1.95799 0.00002 0.00000 0.00011 0.00011 1.95809 A13 1.93707 0.00000 0.00000 -0.00002 -0.00002 1.93705 A14 1.94588 -0.00001 0.00000 -0.00005 -0.00005 1.94582 A15 1.94269 0.00001 0.00000 0.00002 0.00002 1.94271 A16 1.88625 0.00000 0.00000 0.00001 0.00001 1.88626 A17 1.87063 0.00000 0.00000 0.00002 0.00002 1.87065 A18 1.87820 0.00000 0.00000 0.00003 0.00003 1.87822 A19 1.92282 0.00000 0.00000 0.00002 0.00002 1.92284 A20 1.90481 0.00000 0.00000 0.00001 0.00001 1.90482 A21 1.89883 0.00000 -0.00001 -0.00006 -0.00007 1.89877 A22 1.91283 0.00000 0.00001 -0.00002 -0.00001 1.91282 A23 1.91535 0.00000 0.00001 0.00006 0.00007 1.91542 A24 1.90905 0.00000 -0.00001 -0.00001 -0.00002 1.90903 A25 1.94101 0.00000 0.00000 0.00002 0.00002 1.94103 A26 1.92839 -0.00001 0.00000 -0.00009 -0.00009 1.92830 A27 1.96214 0.00000 0.00000 0.00005 0.00005 1.96218 A28 1.87451 0.00000 0.00000 -0.00002 -0.00002 1.87449 A29 1.87802 0.00000 0.00000 0.00003 0.00004 1.87805 A30 1.87616 0.00000 0.00000 0.00000 0.00000 1.87616 A31 1.93775 0.00000 -0.00001 -0.00003 -0.00004 1.93771 A32 1.95295 0.00000 -0.00002 0.00000 -0.00002 1.95293 A33 1.93001 -0.00001 0.00001 -0.00007 -0.00006 1.92995 A34 1.87566 0.00000 0.00000 0.00002 0.00002 1.87568 A35 1.88737 0.00001 0.00000 0.00005 0.00005 1.88742 A36 1.87738 0.00000 0.00001 0.00005 0.00006 1.87744 A37 2.10574 0.00000 -0.00001 -0.00001 -0.00002 2.10572 A38 2.13100 0.00000 0.00001 0.00000 0.00001 2.13102 A39 2.04637 0.00000 0.00000 0.00001 0.00001 2.04638 A40 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A41 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09151 A42 2.06931 0.00000 0.00000 0.00001 0.00001 2.06932 A43 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A44 2.09393 0.00000 0.00000 0.00001 0.00001 2.09394 A45 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A46 2.08771 0.00000 0.00000 0.00001 0.00001 2.08772 A47 2.09731 0.00000 0.00000 -0.00001 -0.00001 2.09730 A48 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A49 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A50 2.09569 0.00000 0.00000 -0.00002 -0.00002 2.09567 A51 2.09274 0.00000 0.00000 0.00002 0.00002 2.09276 A52 2.12142 0.00000 0.00000 -0.00001 -0.00001 2.12141 A53 2.08979 0.00000 0.00000 -0.00002 -0.00002 2.08977 A54 2.07197 0.00000 0.00000 0.00003 0.00003 2.07200 A55 1.93335 0.00000 0.00000 -0.00001 0.00000 1.93335 A56 1.93982 0.00000 -0.00001 0.00002 0.00002 1.93984 A57 1.96913 -0.00001 0.00001 -0.00008 -0.00007 1.96906 A58 1.85818 0.00000 0.00000 -0.00002 -0.00001 1.85816 A59 1.88135 0.00001 0.00000 0.00003 0.00003 1.88138 A60 1.87723 0.00001 0.00000 0.00005 0.00005 1.87728 D1 0.01281 0.00002 -0.00001 0.00002 0.00001 0.01282 D2 -3.12988 -0.00002 -0.00003 0.00037 0.00034 -3.12954 D3 -3.13252 0.00002 -0.00001 -0.00028 -0.00029 -3.13281 D4 0.00797 -0.00002 -0.00002 0.00006 0.00005 0.00802 D5 2.20197 0.00000 -0.00020 -0.00068 -0.00087 2.20110 D6 -2.01917 -0.00001 -0.00020 -0.00069 -0.00088 -2.02005 D7 0.09107 0.00000 -0.00020 -0.00066 -0.00086 0.09021 D8 -0.93596 0.00000 -0.00021 -0.00038 -0.00058 -0.93655 D9 1.12609 0.00000 -0.00021 -0.00039 -0.00059 1.12549 D10 -3.04686 0.00000 -0.00021 -0.00036 -0.00057 -3.04743 D11 -0.17453 -0.00009 0.00000 0.00000 0.00000 -0.17453 D12 -2.25896 -0.00004 0.00003 -0.00014 -0.00010 -2.25906 D13 1.84275 -0.00006 0.00003 -0.00025 -0.00022 1.84254 D14 2.96814 -0.00005 0.00001 -0.00034 -0.00033 2.96781 D15 0.88371 0.00000 0.00004 -0.00047 -0.00043 0.88328 D16 -1.29776 -0.00002 0.00004 -0.00059 -0.00054 -1.29831 D17 1.05126 -0.00001 -0.00001 -0.00040 -0.00040 1.05086 D18 -3.12810 -0.00002 0.00000 -0.00044 -0.00044 -3.12854 D19 -1.03068 -0.00001 -0.00001 -0.00042 -0.00043 -1.03111 D20 -1.04854 0.00002 0.00001 -0.00041 -0.00040 -1.04893 D21 1.05529 0.00001 0.00001 -0.00044 -0.00043 1.05485 D22 -3.13048 0.00002 0.00001 -0.00043 -0.00042 -3.13090 D23 -3.06939 0.00000 0.00000 -0.00033 -0.00032 -3.06972 D24 -0.96557 -0.00001 0.00001 -0.00036 -0.00036 -0.96593 D25 1.13185 0.00000 0.00000 -0.00035 -0.00035 1.13150 D26 1.04016 -0.00001 -0.00001 0.00026 0.00026 1.04041 D27 -1.06082 -0.00001 -0.00001 0.00027 0.00025 -1.06056 D28 3.14048 -0.00001 0.00000 0.00031 0.00031 3.14079 D29 3.10341 0.00001 0.00001 0.00012 0.00013 3.10354 D30 1.00244 0.00001 0.00000 0.00012 0.00013 1.00257 D31 -1.07945 0.00001 0.00002 0.00016 0.00018 -1.07927 D32 -1.12999 0.00000 0.00000 0.00026 0.00026 -1.12973 D33 3.05223 0.00000 -0.00001 0.00026 0.00025 3.05248 D34 0.97033 0.00001 0.00000 0.00031 0.00031 0.97064 D35 3.12536 0.00000 0.00003 0.00039 0.00042 3.12578 D36 -1.07783 0.00000 0.00003 0.00032 0.00035 -1.07748 D37 1.01814 0.00000 0.00003 0.00030 0.00033 1.01847 D38 -1.06170 0.00000 0.00004 0.00040 0.00044 -1.06126 D39 1.01830 0.00000 0.00004 0.00033 0.00037 1.01867 D40 3.11428 0.00000 0.00004 0.00031 0.00035 3.11462 D41 1.03501 0.00000 0.00003 0.00041 0.00045 1.03546 D42 3.11501 0.00000 0.00003 0.00035 0.00038 3.11539 D43 -1.07220 0.00000 0.00003 0.00032 0.00035 -1.07184 D44 3.09120 0.00000 0.00000 0.00057 0.00057 3.09177 D45 -1.09637 0.00000 -0.00001 0.00057 0.00055 -1.09582 D46 0.99613 0.00000 0.00000 0.00058 0.00057 0.99671 D47 0.98411 0.00000 -0.00001 0.00055 0.00054 0.98466 D48 3.07973 0.00000 -0.00002 0.00055 0.00053 3.08025 D49 -1.11095 0.00000 -0.00001 0.00056 0.00055 -1.11041 D50 -1.11644 0.00000 -0.00001 0.00049 0.00048 -1.11596 D51 0.97917 0.00000 -0.00002 0.00049 0.00047 0.97964 D52 3.07168 0.00000 -0.00002 0.00050 0.00049 3.07217 D53 1.16978 0.00000 -0.00030 -0.00064 -0.00094 1.16884 D54 -1.95876 0.00000 -0.00031 -0.00084 -0.00115 -1.95991 D55 -3.00848 0.00000 -0.00029 -0.00062 -0.00091 -3.00939 D56 0.14616 0.00000 -0.00031 -0.00081 -0.00112 0.14504 D57 -0.90946 0.00000 -0.00029 -0.00061 -0.00090 -0.91036 D58 2.24518 0.00000 -0.00031 -0.00081 -0.00111 2.24407 D59 -3.12834 0.00000 -0.00002 -0.00018 -0.00020 -3.12854 D60 0.01538 0.00000 -0.00003 -0.00021 -0.00024 0.01514 D61 0.00082 0.00000 0.00000 0.00001 0.00000 0.00082 D62 -3.13864 0.00000 -0.00001 -0.00002 -0.00004 -3.13868 D63 3.12945 0.00000 0.00002 0.00017 0.00019 3.12964 D64 -0.01438 0.00000 0.00002 0.00021 0.00023 -0.01415 D65 0.00049 0.00000 0.00000 -0.00003 -0.00002 0.00047 D66 3.13984 0.00000 0.00000 0.00002 0.00002 3.13986 D67 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D68 -3.14122 0.00000 0.00000 0.00001 0.00001 -3.14121 D69 3.13818 0.00000 0.00001 0.00003 0.00004 3.13823 D70 -0.00173 0.00000 0.00001 0.00004 0.00005 -0.00168 D71 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D72 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D75 0.00081 0.00000 0.00000 -0.00002 -0.00002 0.00079 D76 -3.14015 0.00000 0.00000 -0.00002 -0.00003 -3.14018 D77 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D78 0.00073 0.00000 0.00000 -0.00002 -0.00002 0.00070 D79 -0.00131 0.00000 0.00000 0.00003 0.00003 -0.00128 D80 -3.14068 0.00000 0.00000 -0.00001 -0.00001 -3.14069 D81 3.13966 0.00000 0.00000 0.00004 0.00003 3.13969 D82 0.00028 0.00000 0.00000 0.00000 -0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002814 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-3.262256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093378 0.458872 -0.116818 2 6 0 0.610049 -0.164969 0.952490 3 6 0 1.738232 0.270731 1.848860 4 1 0 2.244898 1.140731 1.407950 5 6 0 2.779650 -0.857744 2.018393 6 1 0 3.212348 -1.141581 1.051115 7 1 0 3.597508 -0.552854 2.680211 8 1 0 2.324227 -1.759679 2.447005 9 14 0 1.048576 0.884116 3.539327 10 6 0 0.082310 -0.503920 4.393051 11 1 0 -0.304867 -0.177703 5.365588 12 1 0 -0.776900 -0.804994 3.782384 13 1 0 0.695149 -1.396959 4.562767 14 6 0 -0.093926 2.363837 3.243303 15 1 0 -0.544298 2.706947 4.182055 16 1 0 0.442973 3.213850 2.805853 17 1 0 -0.902990 2.094155 2.555302 18 6 0 2.501947 1.420184 4.633865 19 6 0 3.279277 2.544811 4.295122 20 6 0 4.361953 2.947661 5.077348 21 6 0 4.695973 2.230591 6.228377 22 6 0 3.942003 1.113036 6.587579 23 6 0 2.860658 0.716216 5.797499 24 1 0 2.286968 -0.157526 6.097739 25 1 0 4.194683 0.550135 7.482883 26 1 0 5.538255 2.542197 6.840925 27 1 0 4.943919 3.820417 4.791238 28 1 0 3.037128 3.122307 3.404311 29 6 0 0.522217 1.768831 -0.717426 30 1 0 0.738426 1.654227 -1.788220 31 1 0 -0.275471 2.520718 -0.639456 32 1 0 1.414304 2.183218 -0.238713 33 1 0 -0.737091 -0.030147 -0.627588 34 1 0 0.163118 -1.123064 1.227141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 C 2.569987 1.505361 0.000000 4 H 2.723764 2.141268 1.099096 0.000000 5 C 3.675414 2.514609 1.544911 2.156967 0.000000 6 H 3.695063 2.781269 2.191812 2.504444 1.097004 7 H 4.596291 3.472807 2.196894 2.513252 1.095378 8 H 4.058552 2.777603 2.196299 3.081932 1.097545 9 Si 3.802714 2.825705 1.926018 2.457602 2.888587 10 C 4.611508 3.497264 3.132901 4.036396 3.611071 11 H 5.533588 4.506958 4.091787 4.889015 4.602219 12 H 4.190288 3.215830 3.349864 4.307557 3.970327 13 H 5.069985 3.815644 3.351791 4.335258 3.333127 14 C 3.867091 3.484002 3.111651 3.214748 4.487364 15 H 4.892931 4.473311 4.072946 4.234182 5.332643 16 H 4.031641 3.857368 3.354919 3.082027 4.760046 17 H 3.287419 3.156253 3.286334 3.483479 4.750139 18 C 5.412422 4.432213 3.108175 3.248183 3.479478 19 C 5.828063 5.063683 3.678377 3.373003 4.124380 20 C 7.168972 6.385898 4.947019 4.605583 5.132445 21 C 8.036440 7.090026 5.636439 5.516528 5.561840 22 C 7.758144 6.670041 5.293538 5.450642 5.110039 23 C 6.534769 5.414410 4.129170 4.452810 4.094576 24 H 6.619101 5.411626 4.305518 4.866350 4.168225 25 H 8.636231 7.483782 6.152595 6.407439 5.817653 26 H 9.077286 8.141844 6.672364 6.505960 6.513548 27 H 7.675725 7.028636 5.615540 5.090390 5.853027 28 H 5.306402 4.765325 3.498292 2.922282 4.222306 29 C 1.503538 2.556544 3.210735 2.807020 4.413571 30 H 2.153729 3.292028 4.017715 3.570524 4.996689 31 H 2.158798 3.245204 3.912692 3.528242 5.273702 32 H 2.175563 2.753139 2.849649 2.118529 4.025687 33 H 1.090736 2.080772 3.514335 3.795607 4.478126 34 H 2.076923 1.092303 2.193213 3.080790 2.746401 6 7 8 9 10 6 H 0.000000 7 H 1.774515 0.000000 8 H 1.766157 1.769762 0.000000 9 Si 3.869956 3.049593 3.132109 0.000000 10 C 4.623017 3.910605 3.223386 1.894507 0.000000 11 H 5.649296 4.751897 4.234727 2.508884 1.096427 12 H 4.846361 4.518164 3.508796 2.498906 1.096267 13 H 4.328188 3.560930 2.694794 2.525004 1.096309 14 C 5.293873 4.738232 4.846127 1.892754 3.094675 15 H 6.223049 5.480547 5.584763 2.504607 3.278235 16 H 5.451451 4.914767 5.329529 2.516426 4.058459 17 H 5.446886 5.222714 5.027792 2.498221 3.331386 18 C 4.461323 2.984945 3.863350 1.896753 3.100776 19 C 4.910962 3.507811 4.780826 2.881869 4.418705 20 C 5.852695 4.310944 5.764554 4.195497 5.540488 21 C 6.354268 4.641515 5.987170 4.727313 5.668497 22 C 6.022303 4.261618 5.292830 4.209058 4.725223 23 C 5.109135 3.445427 4.200432 2.900202 3.343713 24 H 5.224280 3.681480 3.986997 3.027227 2.808285 25 H 6.722687 4.963754 5.847556 5.055805 5.250685 26 H 7.245824 5.536910 6.938490 5.814379 6.711054 27 H 6.450448 5.039320 6.595126 5.036154 6.518718 28 H 4.873292 3.787499 5.025779 2.997010 4.781012 29 C 4.339935 5.137273 5.070625 4.379465 5.610338 30 H 4.690273 5.745645 5.666273 5.391848 6.579985 31 H 5.332480 5.955417 5.882726 4.679080 5.882395 32 H 3.993859 4.557696 4.856694 4.011859 5.517985 33 H 4.432990 5.477547 4.670768 4.624680 5.109080 34 H 3.054363 3.772479 2.561980 3.187320 3.226896 11 12 13 14 15 11 H 0.000000 12 H 1.767157 0.000000 13 H 1.769503 1.768148 0.000000 14 C 3.317833 3.286116 4.062907 0.000000 15 H 3.127184 3.542255 4.303860 1.096272 0.000000 16 H 4.314411 4.311939 4.940638 1.096424 1.767933 17 H 3.662895 3.150666 4.332648 1.095746 1.774964 18 C 3.311627 4.053058 3.347518 3.092361 3.337589 19 C 4.626454 5.285515 4.720901 3.538019 3.828681 20 C 5.624072 6.493624 5.708412 4.853805 4.993074 21 C 5.617178 6.719375 5.651546 5.645490 5.645776 22 C 4.603822 5.815153 4.576244 5.388637 5.334229 23 C 3.317557 4.427933 3.267951 4.238884 4.262205 24 H 2.693337 3.894531 2.535000 4.491518 4.459946 25 H 5.025797 6.344028 4.956308 6.297278 6.164839 26 H 6.611849 7.774287 6.645497 6.685518 6.640345 27 H 6.623035 7.425630 6.732404 5.467870 5.633067 28 H 5.089755 5.487572 5.220216 3.225632 3.688363 29 C 6.440195 5.344209 6.158942 4.052288 5.101218 30 H 7.457976 6.274999 7.046038 5.149037 6.196594 31 H 6.583532 5.555579 6.584331 3.890166 4.832588 32 H 6.319627 5.468090 6.032335 3.798923 4.863497 33 H 6.010554 4.477704 5.555112 4.596589 5.537284 34 H 4.270769 2.741180 3.388876 4.036021 4.888858 16 17 18 19 20 16 H 0.000000 17 H 1.768646 0.000000 18 C 3.286067 4.045770 0.000000 19 C 3.272638 4.552079 1.408465 0.000000 20 C 4.537504 5.899899 2.447342 1.395116 0.000000 21 C 5.546934 6.697647 2.830720 2.417278 1.396648 22 C 5.563999 6.379327 2.446447 2.782902 2.413090 23 C 4.586210 5.155153 1.406517 2.403360 2.784215 24 H 5.059941 5.272073 2.162941 3.396576 3.871555 25 H 6.560892 7.256123 3.426258 3.870209 3.400398 26 H 6.534127 7.749641 3.917804 3.403542 2.158307 27 H 4.956630 6.493514 3.427697 2.155071 1.087312 28 H 2.663864 4.159621 2.166896 1.088890 2.141194 29 C 3.808918 3.584382 5.716397 5.773141 7.050717 30 H 4.860579 4.664114 6.663929 6.652528 7.870130 31 H 3.587025 3.283628 6.060786 6.081684 7.373589 32 H 3.357837 3.631019 5.050466 4.915744 6.126460 33 H 4.868736 3.830271 6.346473 6.855269 8.210596 34 H 4.623794 3.640205 4.852216 5.707563 7.001793 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.418134 1.396783 0.000000 24 H 3.394624 2.143225 1.087514 0.000000 25 H 2.156156 1.087324 2.155858 2.461459 0.000000 26 H 1.087084 2.157476 3.404772 4.290885 2.487088 27 H 2.157404 3.400087 3.871512 4.958867 4.301285 28 H 3.394447 3.871584 3.398200 4.309825 4.958905 29 C 8.116503 8.092472 7.001467 7.298744 9.067374 30 H 8.958806 8.983864 7.932646 8.238251 9.955806 31 H 8.483310 8.485204 7.384167 7.689530 9.478283 32 H 7.252231 7.357501 6.378079 6.811112 8.367826 33 H 9.035120 8.675220 7.401527 7.375038 9.509935 34 H 7.536985 6.929244 5.616747 5.400531 7.628068 26 27 28 29 30 26 H 0.000000 27 H 2.487629 0.000000 28 H 4.289810 2.459019 0.000000 29 C 9.104251 7.355666 5.014518 0.000000 30 H 9.914080 8.103568 5.865294 1.098399 0.000000 31 H 9.473962 7.643538 5.261870 1.098963 1.760242 32 H 8.201043 6.359167 4.097203 1.093938 1.771331 33 H 10.088390 8.744393 6.359160 2.197783 2.522169 34 H 8.593067 7.745764 5.569846 3.503333 4.139653 31 32 33 34 31 H 0.000000 32 H 1.769135 0.000000 33 H 2.592325 3.111063 0.000000 34 H 4.117485 3.826969 2.333423 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0612994 0.3351491 0.3185834 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.6527508074 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000058 -0.000029 0.000011 Rot= 1.000000 0.000001 -0.000004 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) = -796.941924476 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 -0.000083720 0.000055582 0.000077666 2 6 0.000152263 -0.000109493 -0.000135383 3 6 -0.000135928 0.000133086 0.000130203 4 1 0.000077889 -0.000072877 -0.000061830 5 6 0.000005970 0.000000399 -0.000004473 6 1 0.000005256 0.000006060 -0.000002040 7 1 0.000003023 0.000006123 -0.000002156 8 1 0.000007421 0.000001581 -0.000002709 9 14 -0.000005465 -0.000001097 -0.000007813 10 6 0.000001433 -0.000009000 0.000002627 11 1 0.000002766 -0.000007318 -0.000003901 12 1 0.000005022 -0.000007346 -0.000006185 13 1 0.000005256 -0.000003504 -0.000004749 14 6 -0.000004615 -0.000008294 0.000002083 15 1 -0.000004173 -0.000005614 0.000000075 16 1 -0.000007143 -0.000002211 0.000000748 17 1 -0.000001119 -0.000006472 -0.000000766 18 6 0.000000296 0.000002266 -0.000004107 19 6 -0.000006885 0.000000432 0.000003522 20 6 -0.000004354 0.000006077 0.000006079 21 6 -0.000004534 0.000005963 0.000002134 22 6 -0.000006791 -0.000000450 -0.000000450 23 6 0.000002005 -0.000000166 0.000006186 24 1 0.000001140 -0.000002270 -0.000001818 25 1 -0.000000576 0.000002299 0.000001746 26 1 -0.000006851 0.000005344 0.000004853 27 1 -0.000009265 0.000006528 0.000004818 28 1 -0.000006024 0.000003363 0.000003056 29 6 0.000003849 0.000007915 -0.000000940 30 1 0.000000595 0.000002894 -0.000001174 31 1 -0.000002068 -0.000002048 -0.000000592 32 1 -0.000000204 0.000000936 0.000002057 33 1 0.000007098 -0.000003585 -0.000004002 34 1 0.000008435 -0.000005103 -0.000002765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152263 RMS 0.000037026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097288 RMS 0.000011770 Search for a local minimum. Step number 5 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 5 DE= -3.78D-08 DEPred=-3.26D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.08D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00052 0.00110 0.00130 0.00153 0.00206 Eigenvalues --- 0.00331 0.01167 0.01296 0.01842 0.02047 Eigenvalues --- 0.02057 0.02148 0.02196 0.02316 0.02423 Eigenvalues --- 0.02444 0.02514 0.02577 0.02826 0.03073 Eigenvalues --- 0.03148 0.03524 0.03675 0.03987 0.04405 Eigenvalues --- 0.04760 0.04978 0.05198 0.05400 0.05452 Eigenvalues --- 0.06808 0.06874 0.08190 0.08221 0.10813 Eigenvalues --- 0.11710 0.12172 0.12772 0.13084 0.13196 Eigenvalues --- 0.13344 0.13629 0.14027 0.14263 0.14308 Eigenvalues --- 0.14531 0.14803 0.15448 0.15662 0.15852 Eigenvalues --- 0.15978 0.16027 0.16431 0.16696 0.16787 Eigenvalues --- 0.17014 0.18566 0.19090 0.19654 0.19880 Eigenvalues --- 0.20129 0.21694 0.21765 0.21990 0.23338 Eigenvalues --- 0.27781 0.31615 0.32600 0.33476 0.33788 Eigenvalues --- 0.33823 0.33945 0.34028 0.34054 0.34117 Eigenvalues --- 0.34208 0.34305 0.34365 0.34452 0.34585 Eigenvalues --- 0.34716 0.34839 0.35101 0.35127 0.35139 Eigenvalues --- 0.35151 0.35185 0.35326 0.35504 0.41547 Eigenvalues --- 0.41783 0.45564 0.45841 0.46754 0.60547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.85056911D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23676 -0.21957 -0.03918 0.02200 Iteration 1 RMS(Cart)= 0.00027422 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53501 0.00000 0.00000 0.00000 0.00000 2.53501 R2 2.84127 0.00001 0.00001 0.00001 0.00002 2.84129 R3 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R4 2.84472 0.00000 0.00000 0.00001 0.00001 2.84473 R5 2.06415 0.00000 0.00000 0.00000 0.00001 2.06416 R6 2.07699 0.00000 0.00000 0.00000 0.00000 2.07699 R7 2.91946 0.00000 0.00000 -0.00001 0.00000 2.91945 R8 3.63965 -0.00001 -0.00002 -0.00002 -0.00004 3.63961 R9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07303 R10 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R11 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 R12 3.58010 0.00000 0.00001 0.00000 0.00001 3.58011 R13 3.57679 0.00000 -0.00001 0.00001 -0.00001 3.57678 R14 3.58434 0.00000 0.00001 0.00001 0.00001 3.58436 R15 2.07195 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R17 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R18 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R19 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R20 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 R21 2.66161 0.00000 -0.00001 0.00000 -0.00001 2.66161 R22 2.65793 0.00000 0.00001 0.00001 0.00001 2.65794 R23 2.63639 0.00000 0.00001 0.00000 0.00001 2.63640 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63928 0.00000 0.00000 0.00000 0.00000 2.63928 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63644 0.00000 0.00000 0.00000 0.00001 2.63645 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63954 0.00000 -0.00001 0.00000 -0.00001 2.63953 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R32 2.07567 0.00000 0.00000 0.00000 0.00000 2.07568 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R34 2.06724 0.00000 0.00001 -0.00001 0.00000 2.06724 A1 2.23158 0.00000 -0.00002 0.00000 -0.00002 2.23156 A2 2.04657 0.00000 0.00001 0.00000 0.00001 2.04658 A3 2.00503 0.00000 0.00001 0.00000 0.00001 2.00504 A4 2.25067 0.00000 0.00000 0.00000 0.00000 2.25068 A5 2.03839 0.00000 0.00001 0.00001 0.00001 2.03841 A6 1.99412 0.00000 -0.00001 -0.00001 -0.00002 1.99410 A7 1.91316 0.00000 -0.00001 0.00000 -0.00001 1.91314 A8 1.93813 -0.00002 -0.00001 -0.00003 -0.00004 1.93808 A9 1.92458 0.00001 0.00000 0.00001 0.00001 1.92459 A10 1.88753 -0.00003 0.00006 -0.00003 0.00003 1.88756 A11 1.83907 0.00003 -0.00007 0.00002 -0.00004 1.83903 A12 1.95809 0.00001 0.00003 0.00003 0.00007 1.95816 A13 1.93705 0.00000 -0.00001 -0.00001 -0.00001 1.93704 A14 1.94582 0.00000 -0.00001 0.00001 -0.00001 1.94581 A15 1.94271 0.00000 0.00001 0.00000 0.00000 1.94272 A16 1.88626 0.00000 0.00000 0.00001 0.00001 1.88627 A17 1.87065 0.00000 0.00000 0.00000 0.00000 1.87065 A18 1.87822 0.00000 0.00001 0.00000 0.00001 1.87823 A19 1.92284 0.00000 0.00000 0.00000 0.00001 1.92285 A20 1.90482 0.00000 0.00000 0.00000 0.00000 1.90482 A21 1.89877 0.00000 0.00000 -0.00002 -0.00002 1.89874 A22 1.91282 0.00000 -0.00001 0.00001 0.00000 1.91282 A23 1.91542 0.00000 0.00001 0.00001 0.00001 1.91543 A24 1.90903 0.00000 0.00000 0.00000 0.00001 1.90903 A25 1.94103 0.00000 0.00000 0.00001 0.00000 1.94103 A26 1.92830 0.00000 -0.00002 -0.00001 -0.00003 1.92827 A27 1.96218 0.00000 0.00002 -0.00001 0.00001 1.96219 A28 1.87449 0.00000 0.00000 0.00001 0.00001 1.87450 A29 1.87805 0.00000 0.00001 0.00001 0.00001 1.87807 A30 1.87616 0.00000 0.00000 0.00000 0.00000 1.87616 A31 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A32 1.95293 0.00000 0.00001 0.00001 0.00002 1.95295 A33 1.92995 0.00000 -0.00003 0.00001 -0.00002 1.92993 A34 1.87568 0.00000 0.00000 -0.00001 -0.00001 1.87567 A35 1.88742 0.00000 0.00001 0.00000 0.00001 1.88743 A36 1.87744 0.00000 0.00001 -0.00002 -0.00002 1.87742 A37 2.10572 0.00000 0.00001 0.00000 0.00001 2.10573 A38 2.13102 0.00000 -0.00001 0.00000 -0.00001 2.13101 A39 2.04638 0.00000 0.00000 0.00000 0.00000 2.04638 A40 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A41 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A42 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.09551 0.00000 0.00000 0.00001 0.00000 2.09551 A46 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A48 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09816 A49 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A50 2.09567 0.00000 -0.00001 -0.00001 -0.00001 2.09565 A51 2.09276 0.00000 0.00001 0.00001 0.00001 2.09277 A52 2.12141 0.00000 0.00000 0.00000 0.00000 2.12141 A53 2.08977 0.00000 -0.00001 0.00000 -0.00001 2.08976 A54 2.07200 0.00000 0.00001 0.00001 0.00001 2.07201 A55 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A56 1.93984 0.00000 0.00001 0.00000 0.00001 1.93984 A57 1.96906 0.00000 -0.00002 0.00000 -0.00003 1.96903 A58 1.85816 0.00000 0.00000 0.00000 -0.00001 1.85816 A59 1.88138 0.00000 0.00001 0.00000 0.00001 1.88139 A60 1.87728 0.00000 0.00001 0.00001 0.00002 1.87730 D1 0.01282 0.00003 0.00002 -0.00003 -0.00001 0.01281 D2 -3.12954 -0.00002 0.00011 -0.00004 0.00007 -3.12948 D3 -3.13281 0.00002 -0.00007 -0.00001 -0.00008 -3.13288 D4 0.00802 -0.00003 0.00003 -0.00003 0.00000 0.00802 D5 2.20110 0.00000 0.00000 0.00007 0.00007 2.20117 D6 -2.02005 0.00000 0.00000 0.00007 0.00006 -2.01999 D7 0.09021 0.00000 0.00001 0.00007 0.00007 0.09029 D8 -0.93655 0.00000 0.00008 0.00006 0.00014 -0.93641 D9 1.12549 0.00000 0.00008 0.00005 0.00013 1.12562 D10 -3.04743 0.00000 0.00009 0.00005 0.00014 -3.04729 D11 -0.17453 -0.00010 0.00000 0.00000 0.00000 -0.17453 D12 -2.25906 -0.00005 -0.00006 0.00006 0.00000 -2.25906 D13 1.84254 -0.00005 -0.00009 0.00003 -0.00006 1.84248 D14 2.96781 -0.00005 -0.00009 0.00002 -0.00007 2.96774 D15 0.88328 0.00000 -0.00015 0.00008 -0.00007 0.88321 D16 -1.29831 0.00000 -0.00018 0.00005 -0.00013 -1.29844 D17 1.05086 -0.00001 -0.00010 -0.00002 -0.00012 1.05074 D18 -3.12854 -0.00001 -0.00011 -0.00001 -0.00012 -3.12866 D19 -1.03111 -0.00001 -0.00011 0.00000 -0.00011 -1.03122 D20 -1.04893 0.00002 -0.00012 0.00002 -0.00009 -1.04902 D21 1.05485 0.00002 -0.00013 0.00003 -0.00009 1.05476 D22 -3.13090 0.00002 -0.00012 0.00004 -0.00008 -3.13098 D23 -3.06972 -0.00001 -0.00009 0.00000 -0.00009 -3.06981 D24 -0.96593 -0.00001 -0.00010 0.00001 -0.00009 -0.96603 D25 1.13150 -0.00001 -0.00010 0.00001 -0.00009 1.13141 D26 1.04041 -0.00001 0.00005 0.00015 0.00020 1.04061 D27 -1.06056 -0.00001 0.00006 0.00013 0.00020 -1.06037 D28 3.14079 -0.00001 0.00006 0.00014 0.00020 3.14099 D29 3.10354 0.00001 0.00000 0.00016 0.00016 3.10370 D30 1.00257 0.00001 0.00001 0.00015 0.00016 1.00272 D31 -1.07927 0.00001 0.00001 0.00016 0.00016 -1.07911 D32 -1.12973 0.00000 0.00005 0.00015 0.00020 -1.12953 D33 3.05248 0.00000 0.00006 0.00014 0.00020 3.05268 D34 0.97064 0.00000 0.00006 0.00015 0.00020 0.97085 D35 3.12578 0.00000 0.00006 0.00003 0.00009 3.12586 D36 -1.07748 0.00000 0.00004 0.00004 0.00009 -1.07739 D37 1.01847 0.00000 0.00004 0.00002 0.00006 1.01853 D38 -1.06126 0.00000 0.00005 0.00004 0.00009 -1.06117 D39 1.01867 0.00000 0.00004 0.00005 0.00009 1.01876 D40 3.11462 0.00000 0.00003 0.00003 0.00007 3.11469 D41 1.03546 0.00000 0.00005 0.00005 0.00010 1.03556 D42 3.11539 0.00000 0.00004 0.00006 0.00010 3.11549 D43 -1.07184 0.00000 0.00004 0.00005 0.00008 -1.07176 D44 3.09177 0.00000 0.00014 0.00019 0.00033 3.09210 D45 -1.09582 0.00000 0.00015 0.00019 0.00034 -1.09548 D46 0.99671 0.00000 0.00015 0.00017 0.00032 0.99703 D47 0.98466 0.00000 0.00014 0.00018 0.00032 0.98498 D48 3.08025 0.00000 0.00015 0.00018 0.00033 3.08059 D49 -1.11041 0.00000 0.00015 0.00016 0.00031 -1.11010 D50 -1.11596 0.00000 0.00014 0.00017 0.00030 -1.11565 D51 0.97964 0.00000 0.00015 0.00017 0.00032 0.97996 D52 3.07217 0.00000 0.00015 0.00015 0.00029 3.07246 D53 1.16884 0.00000 0.00019 0.00008 0.00027 1.16911 D54 -1.95991 0.00000 0.00015 0.00008 0.00023 -1.95968 D55 -3.00939 0.00000 0.00019 0.00007 0.00027 -3.00912 D56 0.14504 0.00000 0.00016 0.00007 0.00023 0.14527 D57 -0.91036 0.00000 0.00019 0.00009 0.00027 -0.91009 D58 2.24407 0.00000 0.00015 0.00009 0.00024 2.24430 D59 -3.12854 0.00000 -0.00003 -0.00001 -0.00003 -3.12857 D60 0.01514 0.00000 -0.00002 0.00000 -0.00002 0.01512 D61 0.00082 0.00000 0.00001 0.00000 0.00000 0.00083 D62 -3.13868 0.00000 0.00001 0.00000 0.00001 -3.13867 D63 3.12964 0.00000 0.00002 0.00001 0.00003 3.12967 D64 -0.01415 0.00000 0.00003 0.00000 0.00003 -0.01412 D65 0.00047 0.00000 -0.00001 0.00000 -0.00001 0.00046 D66 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D67 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D68 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D69 3.13823 0.00000 0.00000 0.00000 -0.00001 3.13822 D70 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D71 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D72 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14037 D74 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D75 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D76 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D77 -3.14151 0.00000 0.00000 0.00000 -0.00001 -3.14152 D78 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D79 -0.00128 0.00000 0.00001 0.00000 0.00001 -0.00127 D80 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D81 3.13969 0.00000 0.00001 -0.00001 0.00000 3.13970 D82 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-3.095619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5054 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0991 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5449 -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) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8945 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8968 -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) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0964 -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) 1.4065 -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) 1.3968 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.8599 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2598 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.8799 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.954 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7912 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.2547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.616 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.0465 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.2703 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.1476 -DE/DX = 0.0 ! ! A11 A(4,3,9) 105.3712 -DE/DX = 0.0 ! ! A12 A(5,3,9) 112.1906 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9849 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4874 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3093 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0748 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1805 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6142 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1706 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1381 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7913 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5965 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7452 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.3792 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2128 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.4836 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4247 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4002 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6046 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4961 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0225 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8947 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.578 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4686 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.141 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5692 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6486 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.0983 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2492 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6021 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8345 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5633 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9622 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.974 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0638 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6175 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1666 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2159 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0209 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0728 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9062 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5481 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7349 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7169 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7728 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1445 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8188 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4649 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7949 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.5601 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 0.7345 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -179.3095 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) -179.4966 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 0.4595 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 126.1135 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -115.7404 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 5.1688 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -53.6601 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 64.4859 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -174.6048 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -10.0001 -DE/DX = -0.0001 ! ! D12 D(1,2,3,5) -129.4348 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) 105.5695 -DE/DX = -0.0001 ! ! D14 D(34,2,3,4) 170.043 -DE/DX = 0.0 ! ! D15 D(34,2,3,5) 50.6083 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -74.3874 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.2098 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) -179.2522 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -59.0782 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -60.0993 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 60.4387 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) -179.3873 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -175.8819 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.3439 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.8301 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 59.6114 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -60.7657 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) 179.9539 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 177.82 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 57.4429 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -61.8375 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -64.7287 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 174.8941 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 55.6138 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.0937 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.7351 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.354 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.8056 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.3656 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.4547 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.3276 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.4988 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.4122 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.1455 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.7857 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.1072 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.4167 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.4855 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.6216 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.9396 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.1292 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.0221 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.9699 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.2948 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.4252 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.3102 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.1598 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.5755 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2522 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8676 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0471 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8331 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3153 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8109 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0268 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9007 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0746 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.978 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8071 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0963 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0271 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9321 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9304 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0289 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0453 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9189 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9954 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0403 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0732 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9484 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8911 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819911 RMS(Int)= 0.00511873 Iteration 2 RMS(Cart)= 0.00013592 RMS(Int)= 0.00511858 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511858 Iteration 1 RMS(Cart)= 0.00492121 RMS(Int)= 0.00309948 Iteration 2 RMS(Cart)= 0.00296548 RMS(Int)= 0.00344978 Iteration 3 RMS(Cart)= 0.00179076 RMS(Int)= 0.00393973 Iteration 4 RMS(Cart)= 0.00108271 RMS(Int)= 0.00430494 Iteration 5 RMS(Cart)= 0.00065508 RMS(Int)= 0.00454493 Iteration 6 RMS(Cart)= 0.00039652 RMS(Int)= 0.00469605 Iteration 7 RMS(Cart)= 0.00024008 RMS(Int)= 0.00478947 Iteration 8 RMS(Cart)= 0.00014538 RMS(Int)= 0.00484671 Iteration 9 RMS(Cart)= 0.00008804 RMS(Int)= 0.00488161 Iteration 10 RMS(Cart)= 0.00005332 RMS(Int)= 0.00490283 Iteration 11 RMS(Cart)= 0.00003229 RMS(Int)= 0.00491572 Iteration 12 RMS(Cart)= 0.00001956 RMS(Int)= 0.00492353 Iteration 13 RMS(Cart)= 0.00001185 RMS(Int)= 0.00492827 Iteration 14 RMS(Cart)= 0.00000718 RMS(Int)= 0.00493114 Iteration 15 RMS(Cart)= 0.00000435 RMS(Int)= 0.00493288 Iteration 16 RMS(Cart)= 0.00000263 RMS(Int)= 0.00493393 Iteration 17 RMS(Cart)= 0.00000159 RMS(Int)= 0.00493457 Iteration 18 RMS(Cart)= 0.00000097 RMS(Int)= 0.00493496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093180 0.466814 -0.120654 2 6 0 0.586737 -0.145115 0.966349 3 6 0 1.729131 0.275346 1.851970 4 1 0 2.210607 1.169836 1.432166 5 6 0 2.770606 -0.854482 2.011868 6 1 0 3.202507 -1.130781 1.042053 7 1 0 3.589006 -0.554805 2.675395 8 1 0 2.315464 -1.759712 2.433786 9 14 0 1.044746 0.881898 3.547018 10 6 0 0.086574 -0.511549 4.401060 11 1 0 -0.297561 -0.189196 5.376088 12 1 0 -0.774216 -0.813752 3.793175 13 1 0 0.702994 -1.403056 4.565781 14 6 0 -0.103734 2.358747 3.259923 15 1 0 -0.550938 2.698066 4.201563 16 1 0 0.428480 3.211563 2.822200 17 1 0 -0.915035 2.088234 2.574890 18 6 0 2.501091 1.419640 4.636787 19 6 0 3.273176 2.547852 4.297984 20 6 0 4.357883 2.952054 5.076697 21 6 0 4.699288 2.232753 6.224161 22 6 0 3.950624 1.111625 6.583347 23 6 0 2.867196 0.713486 5.796799 24 1 0 2.297733 -0.163048 6.096947 25 1 0 4.209078 0.546975 7.475899 26 1 0 5.543168 2.545394 6.833977 27 1 0 4.935675 3.827594 4.790630 28 1 0 3.025232 3.127133 3.409927 29 6 0 0.551821 1.757249 -0.741326 30 1 0 0.777921 1.618168 -1.807198 31 1 0 -0.233276 2.524367 -0.686957 32 1 0 1.445715 2.165147 -0.260412 33 1 0 -0.739981 -0.017490 -0.631534 34 1 0 0.133696 -1.100313 1.241100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341503 0.000000 3 C 2.569872 1.505382 0.000000 4 H 2.718269 2.140802 1.099166 0.000000 5 C 3.669072 2.523014 1.544911 2.178880 0.000000 6 H 3.684035 2.796342 2.191802 2.535526 1.097005 7 H 4.591557 3.478837 2.196887 2.533769 1.095378 8 H 4.052299 2.783665 2.196305 3.097820 1.097547 9 Si 3.811770 2.815027 1.925999 2.432023 2.889687 10 C 4.626352 3.490225 3.132899 4.019067 3.609691 11 H 5.549522 4.497746 4.091782 4.867483 4.601547 12 H 4.208359 3.207836 3.349799 4.291637 3.967427 13 H 5.082417 3.814688 3.351829 4.325762 3.331430 14 C 3.878980 3.465048 3.111637 3.179682 4.488242 15 H 4.906621 4.454727 4.072944 4.198949 5.333668 16 H 4.038126 3.838816 3.354759 3.045787 4.761819 17 H 3.303250 3.135374 3.286455 3.452377 4.749792 18 C 5.416563 4.425531 3.108140 3.227442 3.483457 19 C 5.828160 5.056562 3.678497 3.352744 4.129743 20 C 7.167745 6.380357 4.947117 4.590175 5.138321 21 C 8.036881 7.086037 5.636429 5.503322 5.567248 22 C 7.761397 6.666768 5.293423 5.437437 5.114337 23 C 6.540051 5.410262 4.129024 4.437273 4.097994 24 H 6.626866 5.408407 4.305268 4.852253 4.170080 25 H 8.640293 7.481617 6.152439 6.395980 5.821419 26 H 9.076880 8.138434 6.672360 6.494435 6.519125 27 H 7.672373 7.022877 5.615703 5.076314 5.859256 28 H 5.304642 4.756568 3.498542 2.899339 4.227607 29 C 1.503598 2.556631 3.210495 2.796550 4.395933 30 H 2.153814 3.292155 4.012167 3.570304 4.966896 31 H 2.158888 3.245301 3.918582 3.506850 5.265319 32 H 2.175596 2.753198 2.848479 2.107255 4.004592 33 H 1.090736 2.080793 3.514265 3.791380 4.473516 34 H 2.076513 1.092309 2.193402 3.082797 2.758226 6 7 8 9 10 6 H 0.000000 7 H 1.774524 0.000000 8 H 1.766160 1.769770 0.000000 9 Si 3.870615 3.049114 3.135620 0.000000 10 C 4.623356 3.904717 3.224287 1.894513 0.000000 11 H 5.649860 4.746874 4.236928 2.508890 1.096426 12 H 4.845978 4.511562 3.505552 2.498889 1.096270 13 H 4.328783 3.552767 2.696788 2.525013 1.096309 14 C 5.294052 4.739914 4.847342 1.892753 3.094674 15 H 6.223417 5.481741 5.586867 2.504616 3.278391 16 H 5.451615 4.918943 5.331524 2.516442 4.058480 17 H 5.446632 5.223230 5.026203 2.498203 3.331214 18 C 4.463042 2.988151 3.872460 1.896761 3.100798 19 C 4.913087 3.515540 4.790360 2.881883 4.418709 20 C 5.855151 4.319199 5.775569 4.195514 5.540497 21 C 6.356726 4.647251 5.999112 4.727323 5.668512 22 C 6.024451 4.263783 5.304450 4.209061 4.725247 23 C 5.110907 3.445683 4.210817 2.900207 3.343750 24 H 5.225618 3.678026 3.996048 3.027215 2.808329 25 H 6.724762 4.964197 5.859137 5.055816 5.250729 26 H 7.248402 5.542904 6.950805 5.814388 6.711066 27 H 6.452998 5.049075 6.605923 5.036171 6.518720 28 H 4.875252 3.796583 5.033674 2.997031 4.781011 29 C 4.306658 5.122896 5.055767 4.404441 5.639860 30 H 4.642583 5.719935 5.635606 5.411184 6.599706 31 H 5.306052 5.949500 5.881194 4.717795 5.933549 32 H 3.955487 4.539912 4.839389 4.037824 5.544482 33 H 4.425327 5.473994 4.665540 4.631894 5.123894 34 H 3.075410 3.780734 2.572434 3.174340 3.214687 11 12 13 14 15 11 H 0.000000 12 H 1.767167 0.000000 13 H 1.769510 1.768148 0.000000 14 C 3.317791 3.286131 4.062910 0.000000 15 H 3.127298 3.542528 4.303976 1.096273 0.000000 16 H 4.314469 4.311894 4.940662 1.096425 1.767931 17 H 3.662604 3.150488 4.332525 1.095745 1.774972 18 C 3.311702 4.053067 3.347508 3.092376 3.337465 19 C 4.626436 5.285508 4.720935 3.537916 3.828277 20 C 5.624077 6.493624 5.708436 4.853731 4.992683 21 C 5.617256 6.719384 5.651522 5.645494 5.645555 22 C 4.603987 5.815174 4.576167 5.388718 5.334206 23 C 3.317759 4.427962 3.267863 4.238992 4.262274 24 H 2.693673 3.894567 2.534815 4.491682 4.460200 25 H 5.026028 6.344072 4.956212 6.297406 6.164919 26 H 6.611924 7.774296 6.645469 6.685522 6.640108 27 H 6.623000 7.425622 6.732448 5.467743 5.632562 28 H 5.089674 5.487555 5.220288 3.225422 3.687788 29 C 6.475558 5.378673 6.178654 4.098968 5.151054 30 H 7.484839 6.299805 7.053245 5.196295 6.247980 31 H 6.642896 5.613132 6.625143 3.952477 4.901908 32 H 6.352328 5.498500 6.047797 3.851108 4.917301 33 H 6.026337 4.495916 5.569026 4.603776 5.546964 34 H 4.256083 2.723878 3.386629 4.012122 4.864232 16 17 18 19 20 16 H 0.000000 17 H 1.768633 0.000000 18 C 3.286249 4.045782 0.000000 19 C 3.272728 4.552078 1.408462 0.000000 20 C 4.537654 5.899905 2.447344 1.395121 0.000000 21 C 5.547180 6.697663 2.830721 2.417280 1.396648 22 C 5.564303 6.379352 2.446450 2.782907 2.413096 23 C 4.586498 5.155182 1.406526 2.403365 2.784220 24 H 5.060245 5.272100 2.162943 3.396577 3.871561 25 H 6.561240 7.256163 3.426270 3.870216 3.400400 26 H 6.534384 7.749658 3.917805 3.403547 2.158311 27 H 4.956715 6.493511 3.427698 2.155074 1.087313 28 H 2.663771 4.159604 2.166897 1.088892 2.141198 29 C 3.850838 3.641223 5.730421 5.781476 7.054293 30 H 4.908395 4.721203 6.673355 6.660620 7.872953 31 H 3.636529 3.360752 6.086003 6.094702 7.381149 32 H 3.410609 3.690257 5.064796 4.925957 6.130635 33 H 4.870356 3.840036 6.350204 6.854674 8.209160 34 H 4.602071 3.611879 4.846175 5.701753 6.998374 21 22 23 24 25 21 C 0.000000 22 C 1.395148 0.000000 23 C 2.418133 1.396778 0.000000 24 H 3.394630 2.143228 1.087515 0.000000 25 H 2.156154 1.087326 2.155864 2.461479 0.000000 26 H 1.087085 2.157476 3.404768 4.290888 2.487075 27 H 2.157408 3.400095 3.871518 4.958874 4.301288 28 H 3.394450 3.871591 3.398209 4.309829 4.958915 29 C 8.120689 8.100588 7.014092 7.314214 9.075411 30 H 8.958659 8.984647 7.937524 8.243669 9.954707 31 H 8.495810 8.506361 7.411566 7.723313 9.501411 32 H 7.255343 7.363527 6.388876 6.823668 8.372883 33 H 9.036028 8.679354 7.407396 7.383858 9.515371 34 H 7.535573 6.928291 5.613937 5.398220 7.628566 26 27 28 29 30 26 H 0.000000 27 H 2.487640 0.000000 28 H 4.289817 2.459020 0.000000 29 C 9.106038 7.355749 5.022673 0.000000 30 H 9.911470 8.105543 5.877566 1.098430 0.000000 31 H 9.483258 7.643325 5.269313 1.099001 1.760300 32 H 8.201467 6.360549 4.109950 1.093940 1.771350 33 H 10.088617 8.740572 6.356012 2.197841 2.522219 34 H 8.592662 7.742250 5.562023 3.502928 4.134886 31 32 33 34 31 H 0.000000 32 H 1.769177 0.000000 33 H 2.592463 3.111093 0.000000 34 H 4.121939 3.826116 2.332933 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0586833 0.3351529 0.3180706 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 974.4603102701 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.004392 0.002330 0.003038 Rot= 1.000000 -0.000112 -0.000213 0.000004 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) = -796.941706585 A.U. after 10 cycles NFock= 10 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 -0.000339449 0.000407839 0.000259912 2 6 0.003014196 -0.002359936 -0.002296875 3 6 -0.003694445 0.002425728 0.003096922 4 1 0.002396078 -0.002116797 -0.001546596 5 6 0.000059617 0.001425317 -0.001339352 6 1 0.000088789 -0.000085005 -0.000012471 7 1 -0.000045259 0.000079310 -0.000016948 8 1 -0.000249618 0.000289441 -0.000061052 9 14 -0.000194672 -0.000908584 0.000818740 10 6 -0.000083017 0.000139943 0.000268578 11 1 -0.000053838 -0.000091654 0.000033873 12 1 0.000000917 -0.000012274 0.000005241 13 1 0.000031997 0.000002667 -0.000009081 14 6 0.000028859 -0.000011210 -0.000112436 15 1 0.000053091 -0.000025989 0.000006250 16 1 -0.000026250 0.000038958 -0.000010969 17 1 0.000031909 -0.000003924 -0.000007725 18 6 -0.000027136 0.000061815 0.000014103 19 6 0.000019188 -0.000020847 0.000032922 20 6 0.000010393 0.000009289 0.000001563 21 6 -0.000004066 0.000009031 0.000005558 22 6 -0.000003725 -0.000003088 -0.000008045 23 6 0.000011130 -0.000007349 0.000002272 24 1 -0.000007221 0.000003054 -0.000005584 25 1 -0.000000221 0.000002164 0.000002571 26 1 -0.000007633 0.000008343 0.000004570 27 1 -0.000006843 0.000007416 0.000006250 28 1 -0.000011012 0.000029186 0.000011181 29 6 -0.000257997 0.000167005 0.000175216 30 1 -0.000027689 -0.000076681 0.000047678 31 1 0.000041612 0.000040283 -0.000048585 32 1 0.000009904 0.000004511 -0.000049466 33 1 -0.000141588 0.000115922 0.000133488 34 1 -0.000616002 0.000456117 0.000598295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003694445 RMS 0.000821492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867905 RMS 0.000334551 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 --- 0.00052 0.00110 0.00130 0.00153 0.00206 Eigenvalues --- 0.00331 0.01167 0.01297 0.01843 0.02047 Eigenvalues --- 0.02057 0.02148 0.02196 0.02316 0.02423 Eigenvalues --- 0.02445 0.02513 0.02576 0.02827 0.03072 Eigenvalues --- 0.03146 0.03521 0.03674 0.03986 0.04413 Eigenvalues --- 0.04759 0.04979 0.05195 0.05400 0.05453 Eigenvalues --- 0.06808 0.06874 0.08191 0.08221 0.10816 Eigenvalues --- 0.11715 0.12175 0.12770 0.13086 0.13197 Eigenvalues --- 0.13347 0.13626 0.14025 0.14264 0.14308 Eigenvalues --- 0.14520 0.14800 0.15450 0.15653 0.15851 Eigenvalues --- 0.15978 0.16027 0.16426 0.16707 0.16788 Eigenvalues --- 0.17011 0.18565 0.19085 0.19654 0.19878 Eigenvalues --- 0.20127 0.21692 0.21763 0.21989 0.23337 Eigenvalues --- 0.27783 0.31613 0.32600 0.33476 0.33788 Eigenvalues --- 0.33823 0.33945 0.34028 0.34055 0.34117 Eigenvalues --- 0.34208 0.34305 0.34365 0.34453 0.34584 Eigenvalues --- 0.34716 0.34839 0.35101 0.35127 0.35139 Eigenvalues --- 0.35151 0.35185 0.35326 0.35504 0.41547 Eigenvalues --- 0.41783 0.45564 0.45841 0.46754 0.60547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.70555056D-04 EMin= 5.18638782D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02595335 RMS(Int)= 0.00020326 Iteration 2 RMS(Cart)= 0.00039302 RMS(Int)= 0.00003810 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003810 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53507 0.00014 0.00000 -0.00006 -0.00006 2.53502 R2 2.84139 -0.00001 0.00000 -0.00062 -0.00062 2.84077 R3 2.06119 0.00000 0.00000 0.00015 0.00015 2.06135 R4 2.84476 -0.00022 0.00000 -0.00047 -0.00047 2.84429 R5 2.06416 0.00001 0.00000 0.00004 0.00004 2.06420 R6 2.07712 -0.00009 0.00000 -0.00019 -0.00019 2.07693 R7 2.91946 -0.00150 0.00000 -0.00016 -0.00016 2.91930 R8 3.63961 0.00075 0.00000 0.00052 0.00052 3.64014 R9 2.07304 0.00006 0.00000 -0.00006 -0.00006 2.07298 R10 2.06996 -0.00003 0.00000 0.00023 0.00023 2.07019 R11 2.07406 -0.00015 0.00000 -0.00006 -0.00006 2.07401 R12 3.58011 0.00015 0.00000 0.00028 0.00028 3.58039 R13 3.57678 -0.00003 0.00000 0.00008 0.00008 3.57686 R14 3.58436 0.00006 0.00000 -0.00038 -0.00038 3.58397 R15 2.07195 0.00003 0.00000 0.00009 0.00009 2.07203 R16 2.07165 0.00000 0.00000 -0.00002 -0.00002 2.07163 R17 2.07172 0.00001 0.00000 0.00005 0.00005 2.07177 R18 2.07166 -0.00002 0.00000 -0.00010 -0.00010 2.07156 R19 2.07194 0.00003 0.00000 0.00008 0.00008 2.07202 R20 2.07066 -0.00002 0.00000 0.00006 0.00006 2.07071 R21 2.66161 0.00002 0.00000 0.00007 0.00007 2.66168 R22 2.65795 0.00000 0.00000 -0.00021 -0.00021 2.65774 R23 2.63640 0.00001 0.00000 -0.00006 -0.00006 2.63633 R24 2.05771 0.00001 0.00000 0.00000 0.00000 2.05771 R25 2.63928 -0.00001 0.00000 0.00005 0.00005 2.63933 R26 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63645 0.00000 0.00000 -0.00011 -0.00011 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63953 0.00000 0.00000 0.00012 0.00012 2.63965 R30 2.05475 0.00000 0.00000 -0.00002 -0.00002 2.05472 R31 2.05511 0.00000 0.00000 -0.00004 -0.00004 2.05507 R32 2.07573 -0.00004 0.00000 0.00000 0.00000 2.07573 R33 2.07681 0.00000 0.00000 -0.00010 -0.00010 2.07671 R34 2.06725 -0.00001 0.00000 -0.00001 -0.00001 2.06724 A1 2.23158 0.00021 0.00000 0.00136 0.00135 2.23294 A2 2.04656 -0.00010 0.00000 -0.00042 -0.00042 2.04614 A3 2.00504 -0.00010 0.00000 -0.00092 -0.00093 2.00411 A4 2.25040 0.00016 0.00000 0.00028 0.00020 2.25060 A5 2.03769 -0.00003 0.00000 -0.00031 -0.00038 2.03730 A6 1.99436 -0.00010 0.00000 0.00085 0.00077 1.99514 A7 1.91242 0.00024 0.00000 0.00135 0.00094 1.91336 A8 1.94788 -0.00058 0.00000 -0.00817 -0.00823 1.93965 A9 1.91353 0.00054 0.00000 0.00950 0.00945 1.92298 A10 1.91705 -0.00145 0.00000 -0.02406 -0.02409 1.89296 A11 1.80853 0.00123 0.00000 0.02389 0.02385 1.83237 A12 1.95927 0.00014 0.00000 -0.00038 -0.00030 1.95896 A13 1.93704 0.00027 0.00000 0.00002 0.00002 1.93706 A14 1.94581 -0.00006 0.00000 -0.00003 -0.00003 1.94578 A15 1.94272 -0.00054 0.00000 -0.00049 -0.00049 1.94223 A16 1.88627 -0.00003 0.00000 0.00026 0.00026 1.88654 A17 1.87065 0.00013 0.00000 0.00010 0.00010 1.87075 A18 1.87823 0.00025 0.00000 0.00016 0.00016 1.87839 A19 1.92285 0.00030 0.00000 0.00200 0.00200 1.92485 A20 1.90482 -0.00023 0.00000 -0.00389 -0.00389 1.90093 A21 1.89874 -0.00002 0.00000 0.00107 0.00107 1.89981 A22 1.91282 0.00000 0.00000 0.00134 0.00134 1.91416 A23 1.91543 -0.00014 0.00000 -0.00149 -0.00149 1.91393 A24 1.90903 0.00008 0.00000 0.00095 0.00095 1.90998 A25 1.94103 0.00016 0.00000 -0.00073 -0.00073 1.94030 A26 1.92827 0.00000 0.00000 0.00206 0.00206 1.93033 A27 1.96219 -0.00007 0.00000 -0.00044 -0.00044 1.96174 A28 1.87450 -0.00006 0.00000 -0.00081 -0.00081 1.87369 A29 1.87807 -0.00004 0.00000 -0.00019 -0.00019 1.87787 A30 1.87616 0.00002 0.00000 0.00007 0.00007 1.87623 A31 1.93772 -0.00007 0.00000 0.00158 0.00158 1.93930 A32 1.95295 0.00007 0.00000 -0.00199 -0.00199 1.95097 A33 1.92993 -0.00001 0.00000 -0.00047 -0.00047 1.92946 A34 1.87568 -0.00001 0.00000 0.00059 0.00060 1.87627 A35 1.88743 0.00005 0.00000 0.00043 0.00043 1.88786 A36 1.87742 -0.00002 0.00000 -0.00010 -0.00010 1.87732 A37 2.10573 0.00008 0.00000 0.00036 0.00036 2.10609 A38 2.13101 -0.00005 0.00000 -0.00039 -0.00039 2.13062 A39 2.04639 -0.00003 0.00000 0.00003 0.00003 2.04642 A40 2.12236 0.00001 0.00000 -0.00009 -0.00009 2.12226 A41 2.09151 0.00001 0.00000 -0.00004 -0.00004 2.09147 A42 2.06932 -0.00002 0.00000 0.00014 0.00014 2.06945 A43 2.09373 0.00000 0.00000 0.00009 0.00009 2.09382 A44 2.09394 0.00000 0.00000 0.00006 0.00006 2.09400 A45 2.09551 0.00000 0.00000 -0.00015 -0.00015 2.09537 A46 2.08772 0.00000 0.00000 -0.00004 -0.00004 2.08768 A47 2.09731 0.00000 0.00000 -0.00011 -0.00011 2.09720 A48 2.09816 0.00000 0.00000 0.00015 0.00015 2.09830 A49 2.09476 0.00001 0.00000 -0.00004 -0.00004 2.09472 A50 2.09565 -0.00001 0.00000 0.00025 0.00025 2.09590 A51 2.09277 0.00000 0.00000 -0.00021 -0.00021 2.09257 A52 2.12141 0.00001 0.00000 0.00005 0.00005 2.12147 A53 2.08976 -0.00002 0.00000 0.00014 0.00014 2.08990 A54 2.07201 0.00000 0.00000 -0.00019 -0.00019 2.07182 A55 1.93336 -0.00017 0.00000 -0.00037 -0.00037 1.93299 A56 1.93985 0.00014 0.00000 -0.00047 -0.00047 1.93938 A57 1.96903 0.00006 0.00000 0.00098 0.00098 1.97001 A58 1.85817 0.00000 0.00000 -0.00020 -0.00020 1.85796 A59 1.88136 0.00002 0.00000 -0.00034 -0.00034 1.88102 A60 1.87729 -0.00004 0.00000 0.00035 0.00035 1.87765 D1 -0.00940 0.00038 0.00000 0.00687 0.00686 -0.00254 D2 -3.10727 -0.00052 0.00000 -0.01773 -0.01773 -3.12499 D3 3.12809 0.00055 0.00000 0.01223 0.01222 3.14032 D4 0.03022 -0.00035 0.00000 -0.01237 -0.01236 0.01787 D5 2.20114 0.00008 0.00000 -0.01223 -0.01223 2.18892 D6 -2.01998 0.00005 0.00000 -0.01302 -0.01302 -2.03300 D7 0.09029 0.00014 0.00000 -0.01221 -0.01221 0.07808 D8 -0.93643 -0.00009 0.00000 -0.01749 -0.01749 -0.95392 D9 1.12563 -0.00011 0.00000 -0.01828 -0.01828 1.10735 D10 -3.04729 -0.00003 0.00000 -0.01747 -0.01747 -3.06475 D11 -0.08727 -0.00187 0.00000 0.00000 0.00000 -0.08727 D12 -2.21458 0.00018 0.00000 0.03493 0.03494 -2.17964 D13 1.88660 0.00002 0.00000 0.03429 0.03431 1.92091 D14 3.01149 -0.00099 0.00000 0.02407 0.02407 3.03556 D15 0.88419 0.00106 0.00000 0.05901 0.05901 0.94320 D16 -1.29782 0.00090 0.00000 0.05836 0.05838 -1.23944 D17 1.06113 -0.00053 0.00000 -0.00772 -0.00765 1.05348 D18 -3.11827 -0.00042 0.00000 -0.00739 -0.00732 -3.12559 D19 -1.02083 -0.00051 0.00000 -0.00754 -0.00748 -1.02830 D20 -1.06350 0.00055 0.00000 0.01261 0.01253 -1.05097 D21 1.04028 0.00066 0.00000 0.01294 0.01286 1.05314 D22 3.13772 0.00057 0.00000 0.01279 0.01271 -3.13275 D23 -3.06573 -0.00015 0.00000 -0.00169 -0.00168 -3.06741 D24 -0.96194 -0.00005 0.00000 -0.00136 -0.00135 -0.96330 D25 1.13550 -0.00013 0.00000 -0.00151 -0.00150 1.13399 D26 1.04996 -0.00046 0.00000 -0.00853 -0.00858 1.04138 D27 -1.05102 -0.00051 0.00000 -0.00897 -0.00902 -1.06004 D28 -3.13285 -0.00046 0.00000 -0.00847 -0.00852 -3.14137 D29 3.09028 0.00070 0.00000 0.00983 0.00989 3.10017 D30 0.98930 0.00066 0.00000 0.00939 0.00945 0.99875 D31 -1.09253 0.00070 0.00000 0.00989 0.00995 -1.08258 D32 -1.12546 -0.00021 0.00000 -0.00472 -0.00472 -1.13018 D33 3.05675 -0.00026 0.00000 -0.00516 -0.00516 3.05159 D34 0.97492 -0.00021 0.00000 -0.00466 -0.00466 0.97025 D35 3.12586 0.00006 0.00000 0.00133 0.00133 3.12719 D36 -1.07740 0.00008 0.00000 0.00118 0.00118 -1.07621 D37 1.01853 0.00005 0.00000 0.00241 0.00241 1.02094 D38 -1.06117 -0.00004 0.00000 -0.00138 -0.00138 -1.06254 D39 1.01876 -0.00002 0.00000 -0.00152 -0.00152 1.01724 D40 3.11469 -0.00005 0.00000 -0.00030 -0.00030 3.11439 D41 1.03557 -0.00002 0.00000 -0.00030 -0.00030 1.03527 D42 3.11549 0.00000 0.00000 -0.00045 -0.00045 3.11505 D43 -1.07176 -0.00003 0.00000 0.00078 0.00078 -1.07099 D44 3.09210 0.00012 0.00000 -0.00436 -0.00436 3.08774 D45 -1.09547 0.00011 0.00000 -0.00386 -0.00386 -1.09934 D46 0.99703 0.00011 0.00000 -0.00563 -0.00563 0.99140 D47 0.98498 -0.00011 0.00000 -0.00523 -0.00523 0.97975 D48 3.08059 -0.00012 0.00000 -0.00473 -0.00473 3.07586 D49 -1.11010 -0.00011 0.00000 -0.00649 -0.00649 -1.11659 D50 -1.11565 0.00001 0.00000 -0.00481 -0.00481 -1.12046 D51 0.97996 0.00000 0.00000 -0.00431 -0.00431 0.97565 D52 3.07246 0.00001 0.00000 -0.00608 -0.00608 3.06638 D53 1.16911 -0.00017 0.00000 -0.00877 -0.00877 1.16034 D54 -1.95968 -0.00016 0.00000 -0.00890 -0.00890 -1.96859 D55 -3.00912 0.00011 0.00000 -0.00656 -0.00656 -3.01568 D56 0.14527 0.00011 0.00000 -0.00670 -0.00670 0.13857 D57 -0.91009 0.00007 0.00000 -0.00524 -0.00524 -0.91533 D58 2.24430 0.00008 0.00000 -0.00538 -0.00538 2.23892 D59 -3.12857 0.00001 0.00000 -0.00005 -0.00005 -3.12863 D60 0.01512 0.00002 0.00000 -0.00016 -0.00016 0.01496 D61 0.00083 0.00000 0.00000 0.00007 0.00007 0.00090 D62 -3.13867 0.00001 0.00000 -0.00003 -0.00003 -3.13870 D63 3.12967 -0.00001 0.00000 0.00009 0.00009 3.12976 D64 -0.01412 -0.00001 0.00000 0.00020 0.00020 -0.01392 D65 0.00046 0.00000 0.00000 -0.00005 -0.00005 0.00041 D66 3.13986 0.00000 0.00000 0.00006 0.00006 3.13992 D67 -0.00130 0.00000 0.00000 -0.00007 -0.00007 -0.00137 D68 -3.14120 0.00000 0.00000 -0.00009 -0.00009 -3.14129 D69 3.13822 -0.00001 0.00000 0.00004 0.00004 3.13826 D70 -0.00168 -0.00001 0.00000 0.00001 0.00001 -0.00167 D71 0.00047 0.00000 0.00000 0.00002 0.00002 0.00050 D72 -3.14041 0.00000 0.00000 -0.00011 -0.00011 -3.14052 D73 3.14037 0.00000 0.00000 0.00005 0.00005 3.14042 D74 -0.00050 0.00000 0.00000 -0.00009 -0.00009 -0.00059 D75 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D76 -3.14018 0.00000 0.00000 -0.00014 -0.00014 -3.14032 D77 -3.14152 0.00000 0.00000 0.00014 0.00014 -3.14138 D78 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D79 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D80 -3.14069 0.00000 0.00000 -0.00010 -0.00010 -3.14079 D81 3.13970 0.00000 0.00000 0.00015 0.00015 3.13985 D82 0.00027 0.00000 0.00000 0.00004 0.00004 0.00032 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.139543 0.001800 NO RMS Displacement 0.025868 0.001200 NO Predicted change in Energy=-1.372415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095531 0.460051 -0.134836 2 6 0 0.576048 -0.133498 0.968049 3 6 0 1.713104 0.297081 1.855256 4 1 0 2.204312 1.180333 1.423370 5 6 0 2.764071 -0.826077 1.998318 6 1 0 3.188587 -1.093455 1.022793 7 1 0 3.586563 -0.524538 2.656116 8 1 0 2.319000 -1.736864 2.418939 9 14 0 1.038812 0.886175 3.560788 10 6 0 0.090379 -0.515850 4.411986 11 1 0 -0.287783 -0.200400 5.391647 12 1 0 -0.774239 -0.817954 3.809527 13 1 0 0.711164 -1.406040 4.567351 14 6 0 -0.114593 2.361959 3.288046 15 1 0 -0.562581 2.692798 4.232268 16 1 0 0.416233 3.218970 2.856774 17 1 0 -0.924956 2.094878 2.600512 18 6 0 2.499734 1.419258 4.646359 19 6 0 3.272461 2.547146 4.307786 20 6 0 4.360407 2.947544 5.083881 21 6 0 4.704541 2.224810 6.228400 22 6 0 3.955303 1.104028 6.587249 23 6 0 2.868559 0.709652 5.803265 24 1 0 2.298854 -0.166781 6.103177 25 1 0 4.215707 0.536462 7.477366 26 1 0 5.551071 2.534595 6.835996 27 1 0 4.938753 3.822834 4.798158 28 1 0 3.022431 3.128995 3.421997 29 6 0 0.570948 1.730729 -0.782280 30 1 0 0.812286 1.561714 -1.840456 31 1 0 -0.210957 2.502640 -0.760800 32 1 0 1.459807 2.147233 -0.299428 33 1 0 -0.743813 -0.023383 -0.636511 34 1 0 0.098844 -1.068401 1.270398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.569741 1.505135 0.000000 4 H 2.719149 2.141194 1.099066 0.000000 5 C 3.650422 2.515664 1.544824 2.160921 0.000000 6 H 3.649723 2.783859 2.191719 2.509855 1.096975 7 H 4.576695 3.473569 2.196880 2.517314 1.095498 8 H 4.036337 2.777363 2.195855 3.084534 1.097517 9 Si 3.837838 2.824213 1.926277 2.452239 2.889574 10 C 4.650376 3.498967 3.135437 4.034548 3.615337 11 H 5.578991 4.507650 4.093544 4.885099 4.606514 12 H 4.236484 3.219589 3.354006 4.307977 3.974945 13 H 5.096259 3.820025 3.355587 4.336292 3.339268 14 C 3.921419 3.476590 3.107585 3.201652 4.484827 15 H 4.948724 4.465372 4.070428 4.222932 5.332881 16 H 4.082182 3.851215 3.349977 3.067232 4.755175 17 H 3.346069 3.143820 3.278237 3.466175 4.743789 18 C 5.436919 4.431882 3.109392 3.245307 3.481884 19 C 5.846857 5.060665 3.675498 3.365854 4.119555 20 C 7.184135 6.383907 4.945421 4.601209 5.129249 21 C 8.052833 7.090653 5.638193 5.516375 5.564793 22 C 7.778109 6.672799 5.298148 5.453205 5.118850 23 C 6.558432 5.417179 4.134255 4.454913 4.104510 24 H 6.645326 5.416522 4.313132 4.870755 4.183415 25 H 8.656056 7.487802 6.158608 6.411798 5.829556 26 H 9.091708 8.142627 6.674146 6.506254 6.516487 27 H 7.687623 7.025347 5.612167 5.084209 5.846428 28 H 5.323632 4.759255 3.491239 2.908799 4.211437 29 C 1.503272 2.557151 3.211926 2.799233 4.367926 30 H 2.153263 3.288959 4.008623 3.568718 4.924145 31 H 2.158225 3.249234 3.925590 3.514629 5.248227 32 H 2.175988 2.754861 2.851295 2.111212 3.977602 33 H 1.090818 2.080570 3.513978 3.792556 4.460033 34 H 2.076261 1.092330 2.193727 3.084348 2.773451 6 7 8 9 10 6 H 0.000000 7 H 1.774767 0.000000 8 H 1.766177 1.769945 0.000000 9 Si 3.870644 3.049521 3.134172 0.000000 10 C 4.628083 3.912347 3.229530 1.894661 0.000000 11 H 5.654165 4.753815 4.241820 2.508495 1.096472 12 H 4.852399 4.520293 3.513724 2.500617 1.096261 13 H 4.335807 3.563395 2.703747 2.524831 1.096335 14 C 5.289825 4.736006 4.845418 1.892794 3.096294 15 H 6.221551 5.481870 5.586911 2.505839 3.279341 16 H 5.444854 4.909695 5.326585 2.514989 4.058786 17 H 5.438372 5.217110 5.023790 2.497894 3.335902 18 C 4.463012 2.986738 3.867191 1.896558 3.099123 19 C 4.904303 3.501702 4.778030 2.882016 4.417969 20 C 5.847672 4.306766 5.763067 4.195479 5.538924 21 C 6.356677 4.644351 5.991465 4.727119 5.665780 22 C 6.031580 4.271066 5.303109 4.208663 4.721590 23 C 5.119231 3.455909 4.212021 2.899627 3.340030 24 H 5.240292 3.697082 4.004894 3.026576 2.803451 25 H 6.735958 4.976545 5.861160 5.055150 5.246165 26 H 7.248270 5.539764 6.942769 5.814185 6.708219 27 H 6.440991 5.031541 6.590450 5.036327 6.517672 28 H 4.859307 3.775330 5.017721 2.997373 4.781412 29 C 4.252803 5.099288 5.032663 4.449091 5.679654 30 H 4.571096 5.680512 5.594037 5.448037 6.628006 31 H 5.260228 5.938037 5.872378 4.780273 5.996650 32 H 3.903717 4.516270 4.818085 4.082741 5.582541 33 H 4.400240 5.463031 4.653237 4.649986 5.140596 34 H 3.099750 3.792122 2.587486 3.154330 3.189821 11 12 13 14 15 11 H 0.000000 12 H 1.766668 0.000000 13 H 1.769443 1.768210 0.000000 14 C 3.319762 3.289213 4.064027 0.000000 15 H 3.128940 3.542441 4.305250 1.096222 0.000000 16 H 4.314315 4.315289 4.940018 1.096467 1.768310 17 H 3.669431 3.157376 4.336101 1.095775 1.775233 18 C 3.308927 4.052691 3.344777 3.093283 3.342326 19 C 4.625916 5.286581 4.717551 3.542075 3.838549 20 C 5.622272 6.493654 5.704162 4.857320 5.002594 21 C 5.612940 6.717618 5.647053 5.646994 5.652090 22 C 4.597257 5.811912 4.572184 5.388059 5.336796 23 C 3.310608 4.424766 3.264658 4.237410 4.263053 24 H 2.682927 3.889570 2.532841 4.488231 4.457050 25 H 5.017431 6.339326 4.952103 6.295581 6.165426 26 H 6.607463 7.772300 6.640787 6.687115 6.646891 27 H 6.622336 7.426479 6.728069 5.472742 5.644634 28 H 5.091357 5.490291 5.217311 3.232214 3.701232 29 C 6.525647 5.421255 6.203026 4.175641 5.230312 30 H 7.524528 6.332629 7.062420 5.272669 6.328317 31 H 6.720487 5.677282 6.672127 4.052436 5.009045 32 H 6.399515 5.537762 6.072211 3.923622 4.992391 33 H 6.047975 4.516584 5.577533 4.635507 5.578127 34 H 4.229374 2.696697 3.370287 3.985452 4.832885 16 17 18 19 20 16 H 0.000000 17 H 1.768626 0.000000 18 C 3.283680 4.046041 0.000000 19 C 3.273350 4.553859 1.408499 0.000000 20 C 4.537641 5.901629 2.447282 1.395088 0.000000 21 C 5.544890 6.698483 2.830714 2.417336 1.396673 22 C 5.560076 6.379089 2.446448 2.782951 2.413043 23 C 4.581745 5.154341 1.406416 2.403326 2.784112 24 H 5.054375 5.270361 2.162913 3.396578 3.871432 25 H 6.556045 7.255259 3.426149 3.870246 3.400445 26 H 6.532162 7.750587 3.917799 3.403538 2.158266 27 H 4.958509 6.496042 3.427687 2.155082 1.087316 28 H 2.668303 4.162463 2.166905 1.088892 2.141253 29 C 3.934655 3.716668 5.769519 5.820093 7.088899 30 H 4.996731 4.798383 6.704218 6.695104 7.902920 31 H 3.740767 3.460417 6.144830 6.150345 7.433412 32 H 3.492746 3.754928 5.106095 4.967098 6.167171 33 H 4.905262 3.872746 6.364788 6.869072 8.222065 34 H 4.582453 3.581020 4.832166 5.689442 6.987946 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418113 1.396844 0.000000 24 H 3.394513 2.143153 1.087496 0.000000 25 H 2.156245 1.087313 2.155787 2.461153 0.000000 26 H 1.087085 2.157516 3.404823 4.290847 2.487386 27 H 2.157343 3.399990 3.871414 4.958747 4.301302 28 H 3.394546 3.871636 3.398137 4.309806 4.958947 29 C 8.153548 8.133669 7.049186 7.348179 9.106718 30 H 8.983083 9.006345 7.961203 8.264314 9.972775 31 H 8.549165 8.561990 7.468948 7.780691 9.556600 32 H 7.290189 7.398790 6.426047 6.859447 8.406432 33 H 9.047979 8.691114 7.420060 7.396066 9.526031 34 H 7.525920 6.918138 5.601757 5.385974 7.619095 26 27 28 29 30 26 H 0.000000 27 H 2.487424 0.000000 28 H 4.289840 2.459172 0.000000 29 C 9.137065 7.388905 5.063681 0.000000 30 H 9.933952 8.137051 5.918997 1.098429 0.000000 31 H 9.534847 7.691843 5.323806 1.098947 1.760121 32 H 8.234244 6.395005 4.153872 1.093934 1.771125 33 H 10.099860 8.753318 6.371308 2.196987 2.526550 34 H 8.583953 7.732658 5.549313 3.503070 4.135689 31 32 33 34 31 H 0.000000 32 H 1.769359 0.000000 33 H 2.584604 3.111453 0.000000 34 H 4.119961 3.828430 2.332046 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0583620 0.3338303 0.3165382 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.6609671461 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.002002 0.005096 0.003235 Rot= 1.000000 -0.000239 0.000034 0.000134 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) = -796.941848383 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 -0.000535889 0.000361291 0.000516977 2 6 0.000906433 -0.000846876 -0.000957437 3 6 -0.000885807 0.000913799 0.001088939 4 1 0.000545358 -0.000548102 -0.000452639 5 6 0.000030622 0.000053003 -0.000108244 6 1 -0.000019754 0.000000150 -0.000005742 7 1 -0.000009168 0.000004523 -0.000011548 8 1 -0.000007155 0.000013818 -0.000016912 9 14 -0.000074523 -0.000072189 -0.000090046 10 6 -0.000023077 -0.000002537 0.000068805 11 1 0.000016580 -0.000009224 -0.000009902 12 1 0.000023083 -0.000004132 -0.000037517 13 1 0.000004639 0.000002163 -0.000018255 14 6 0.000011641 -0.000072241 0.000053318 15 1 0.000004091 0.000025639 -0.000007755 16 1 -0.000053490 0.000028021 -0.000006968 17 1 -0.000008275 0.000017625 -0.000010022 18 6 0.000020064 0.000040647 -0.000061951 19 6 -0.000015193 -0.000021733 0.000009888 20 6 0.000011640 0.000032420 0.000011421 21 6 0.000004447 0.000013803 -0.000005962 22 6 -0.000056818 -0.000026873 -0.000023633 23 6 0.000059184 -0.000015947 0.000081114 24 1 -0.000000512 -0.000002693 -0.000013120 25 1 0.000016115 0.000014728 0.000012645 26 1 -0.000010586 -0.000000904 0.000011712 27 1 -0.000016287 0.000006642 -0.000002588 28 1 -0.000006621 0.000008980 0.000003795 29 6 0.000046512 0.000152542 -0.000031856 30 1 0.000001665 -0.000006839 -0.000016680 31 1 -0.000002073 -0.000016575 0.000001570 32 1 -0.000000543 -0.000032992 -0.000015540 33 1 0.000033312 -0.000015504 -0.000004918 34 1 -0.000009612 0.000005566 0.000049048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088939 RMS 0.000259378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643472 RMS 0.000081713 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= -1.42D-04 DEPred=-1.37D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.3487D-01 3.6855D-01 Trust test= 1.03D+00 RLast= 1.23D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00110 0.00130 0.00155 0.00206 Eigenvalues --- 0.00331 0.01168 0.01262 0.01853 0.02047 Eigenvalues --- 0.02057 0.02148 0.02196 0.02316 0.02423 Eigenvalues --- 0.02444 0.02512 0.02568 0.02818 0.03064 Eigenvalues --- 0.03145 0.03502 0.03619 0.03991 0.04429 Eigenvalues --- 0.04752 0.04979 0.05197 0.05397 0.05458 Eigenvalues --- 0.06803 0.06877 0.08176 0.08237 0.10814 Eigenvalues --- 0.11717 0.12158 0.12788 0.13089 0.13194 Eigenvalues --- 0.13339 0.13634 0.14024 0.14270 0.14309 Eigenvalues --- 0.14527 0.14817 0.15453 0.15655 0.15851 Eigenvalues --- 0.15979 0.16027 0.16427 0.16698 0.16788 Eigenvalues --- 0.17025 0.18568 0.19061 0.19653 0.19880 Eigenvalues --- 0.20128 0.21697 0.21775 0.21990 0.23338 Eigenvalues --- 0.27713 0.31617 0.32615 0.33475 0.33788 Eigenvalues --- 0.33824 0.33943 0.34025 0.34054 0.34111 Eigenvalues --- 0.34208 0.34305 0.34364 0.34452 0.34584 Eigenvalues --- 0.34716 0.34840 0.35102 0.35127 0.35139 Eigenvalues --- 0.35152 0.35186 0.35326 0.35504 0.41547 Eigenvalues --- 0.41783 0.45565 0.45841 0.46755 0.60548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.14756955D-06 EMin= 5.19161813D-04 Quartic linear search produced a step of 0.04969. Iteration 1 RMS(Cart)= 0.01082810 RMS(Int)= 0.00002012 Iteration 2 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53502 -0.00001 0.00000 -0.00005 -0.00005 2.53496 R2 2.84077 0.00012 -0.00003 0.00041 0.00038 2.84115 R3 2.06135 -0.00002 0.00001 -0.00005 -0.00004 2.06131 R4 2.84429 0.00006 -0.00002 0.00037 0.00035 2.84464 R5 2.06420 0.00001 0.00000 0.00005 0.00006 2.06426 R6 2.07693 -0.00002 -0.00001 -0.00005 -0.00006 2.07688 R7 2.91930 -0.00007 -0.00001 0.00005 0.00005 2.91934 R8 3.64014 -0.00003 0.00003 -0.00073 -0.00070 3.63943 R9 2.07298 -0.00001 0.00000 -0.00008 -0.00008 2.07290 R10 2.07019 -0.00002 0.00001 0.00004 0.00005 2.07024 R11 2.07401 -0.00001 0.00000 -0.00006 -0.00006 2.07394 R12 3.58039 -0.00001 0.00001 0.00004 0.00006 3.58045 R13 3.57686 0.00003 0.00000 0.00004 0.00004 3.57690 R14 3.58397 0.00004 -0.00002 0.00025 0.00023 3.58421 R15 2.07203 -0.00001 0.00000 -0.00004 -0.00003 2.07200 R16 2.07163 0.00000 0.00000 0.00007 0.00007 2.07170 R17 2.07177 -0.00001 0.00000 -0.00003 -0.00003 2.07175 R18 2.07156 0.00000 0.00000 0.00000 -0.00001 2.07155 R19 2.07202 0.00001 0.00000 -0.00002 -0.00002 2.07200 R20 2.07071 0.00000 0.00000 0.00002 0.00003 2.07074 R21 2.66168 -0.00001 0.00000 -0.00008 -0.00007 2.66160 R22 2.65774 0.00006 -0.00001 0.00016 0.00015 2.65789 R23 2.63633 0.00001 0.00000 0.00006 0.00006 2.63639 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R25 2.63933 0.00000 0.00000 -0.00001 -0.00001 2.63932 R26 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R27 2.63634 0.00002 -0.00001 0.00007 0.00007 2.63641 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 -0.00003 0.00001 -0.00012 -0.00012 2.63954 R30 2.05472 0.00001 0.00000 0.00002 0.00002 2.05474 R31 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R32 2.07573 0.00002 0.00000 0.00003 0.00003 2.07576 R33 2.07671 -0.00001 -0.00001 -0.00005 -0.00005 2.07666 R34 2.06724 -0.00002 0.00000 -0.00007 -0.00007 2.06717 A1 2.23294 0.00001 0.00007 -0.00010 -0.00003 2.23291 A2 2.04614 -0.00001 -0.00002 0.00000 -0.00002 2.04612 A3 2.00411 0.00001 -0.00005 0.00009 0.00005 2.00416 A4 2.25060 -0.00004 0.00001 -0.00025 -0.00025 2.25036 A5 2.03730 0.00006 -0.00002 0.00033 0.00030 2.03761 A6 1.99514 -0.00001 0.00004 -0.00007 -0.00004 1.99510 A7 1.91336 0.00001 0.00005 -0.00040 -0.00038 1.91299 A8 1.93965 -0.00016 -0.00041 -0.00048 -0.00090 1.93875 A9 1.92298 0.00011 0.00047 0.00129 0.00176 1.92473 A10 1.89296 -0.00025 -0.00120 -0.00037 -0.00157 1.89139 A11 1.83237 0.00023 0.00118 -0.00030 0.00089 1.83326 A12 1.95896 0.00008 -0.00001 0.00023 0.00022 1.95918 A13 1.93706 -0.00002 0.00000 -0.00024 -0.00024 1.93682 A14 1.94578 0.00001 0.00000 0.00013 0.00012 1.94591 A15 1.94223 -0.00003 -0.00002 -0.00009 -0.00012 1.94211 A16 1.88654 0.00001 0.00001 0.00013 0.00014 1.88668 A17 1.87075 0.00001 0.00001 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1.87732 -0.00005 0.00000 -0.00052 -0.00052 1.87679 A37 2.10609 -0.00002 0.00002 0.00025 0.00027 2.10636 A38 2.13062 0.00004 -0.00002 -0.00028 -0.00030 2.13032 A39 2.04642 -0.00001 0.00000 0.00003 0.00003 2.04644 A40 2.12226 0.00002 0.00000 -0.00001 -0.00002 2.12224 A41 2.09147 0.00000 0.00000 0.00002 0.00002 2.09149 A42 2.06945 -0.00001 0.00001 -0.00001 0.00000 2.06945 A43 2.09382 -0.00001 0.00000 -0.00004 -0.00003 2.09379 A44 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09397 A45 2.09537 0.00002 -0.00001 0.00007 0.00006 2.09543 A46 2.08768 0.00001 0.00000 0.00006 0.00006 2.08775 A47 2.09720 0.00001 -0.00001 0.00004 0.00003 2.09723 A48 2.09830 -0.00002 0.00001 -0.00010 -0.00009 2.09821 A49 2.09472 0.00001 0.00000 -0.00004 -0.00004 2.09468 A50 2.09590 -0.00003 0.00001 -0.00019 -0.00017 2.09573 A51 2.09257 0.00002 -0.00001 0.00022 0.00021 2.09278 A52 2.12147 0.00000 0.00000 0.00000 0.00000 2.12147 A53 2.08990 -0.00001 0.00001 -0.00024 -0.00024 2.08966 A54 2.07182 0.00001 -0.00001 0.00025 0.00024 2.07206 A55 1.93299 -0.00001 -0.00002 -0.00012 -0.00014 1.93285 A56 1.93938 0.00000 -0.00002 0.00007 0.00004 1.93942 A57 1.97001 -0.00002 0.00005 -0.00035 -0.00030 1.96971 A58 1.85796 0.00001 -0.00001 0.00008 0.00007 1.85804 A59 1.88102 0.00000 -0.00002 0.00004 0.00002 1.88104 A60 1.87765 0.00003 0.00002 0.00031 0.00033 1.87798 D1 -0.00254 0.00018 0.00034 0.00082 0.00116 -0.00139 D2 -3.12499 -0.00014 -0.00088 0.00050 -0.00038 -3.12538 D3 3.14032 0.00016 0.00061 -0.00019 0.00041 3.14073 D4 0.01787 -0.00016 -0.00061 -0.00051 -0.00112 0.01674 D5 2.18892 -0.00001 -0.00061 0.00278 0.00217 2.19109 D6 -2.03300 -0.00001 -0.00065 0.00285 0.00220 -2.03080 D7 0.07808 0.00001 -0.00061 0.00306 0.00245 0.08053 D8 -0.95392 0.00001 -0.00087 0.00377 0.00290 -0.95102 D9 1.10735 0.00001 -0.00091 0.00384 0.00293 1.11028 D10 -3.06475 0.00003 -0.00087 0.00405 0.00318 -3.06157 D11 -0.08727 -0.00064 0.00000 0.00000 0.00000 -0.08727 D12 -2.17964 -0.00023 0.00174 0.00103 0.00277 -2.17687 D13 1.92091 -0.00030 0.00170 0.00014 0.00185 1.92276 D14 3.03556 -0.00033 0.00120 0.00032 0.00151 3.03707 D15 0.94320 0.00009 0.00293 0.00135 0.00428 0.94747 D16 -1.23944 0.00002 0.00290 0.00046 0.00336 -1.23608 D17 1.05348 -0.00013 -0.00038 0.00104 0.00066 1.05414 D18 -3.12559 -0.00011 -0.00036 0.00112 0.00076 -3.12483 D19 -1.02830 -0.00011 -0.00037 0.00137 0.00101 -1.02730 D20 -1.05097 0.00013 0.00062 0.00207 0.00269 -1.04828 D21 1.05314 0.00014 0.00064 0.00215 0.00279 1.05593 D22 -3.13275 0.00015 0.00063 0.00241 0.00303 -3.12972 D23 -3.06741 -0.00005 -0.00008 0.00254 0.00245 -3.06496 D24 -0.96330 -0.00003 -0.00007 0.00261 0.00255 -0.96075 D25 1.13399 -0.00003 -0.00007 0.00287 0.00279 1.13679 D26 1.04138 -0.00008 -0.00043 0.00957 0.00914 1.05052 D27 -1.06004 -0.00007 -0.00045 0.00919 0.00874 -1.05130 D28 -3.14137 -0.00006 -0.00042 0.00897 0.00855 -3.13282 D29 3.10017 0.00011 0.00049 0.00958 0.01007 3.11024 D30 0.99875 0.00012 0.00047 0.00919 0.00967 1.00842 D31 -1.08258 0.00013 0.00049 0.00898 0.00948 -1.07310 D32 -1.13018 -0.00001 -0.00023 0.00907 0.00883 -1.12135 D33 3.05159 0.00000 -0.00026 0.00869 0.00843 3.06002 D34 0.97025 0.00001 -0.00023 0.00847 0.00824 0.97849 D35 3.12719 -0.00002 0.00007 0.00179 0.00186 3.12905 D36 -1.07621 -0.00001 0.00006 0.00186 0.00192 -1.07429 D37 1.02094 -0.00003 0.00012 0.00165 0.00177 1.02271 D38 -1.06254 0.00002 -0.00007 0.00328 0.00321 -1.05933 D39 1.01724 0.00003 -0.00008 0.00335 0.00327 1.02051 D40 3.11439 0.00001 -0.00001 0.00313 0.00312 3.11751 D41 1.03527 0.00001 -0.00001 0.00317 0.00316 1.03842 D42 3.11505 0.00002 -0.00002 0.00324 0.00322 3.11827 D43 -1.07099 0.00000 0.00004 0.00303 0.00307 -1.06792 D44 3.08774 0.00002 -0.00022 0.00470 0.00448 3.09222 D45 -1.09934 0.00002 -0.00019 0.00480 0.00461 -1.09473 D46 0.99140 0.00002 -0.00028 0.00477 0.00449 0.99589 D47 0.97975 0.00001 -0.00026 0.00400 0.00374 0.98349 D48 3.07586 0.00001 -0.00024 0.00411 0.00387 3.07973 D49 -1.11659 0.00000 -0.00032 0.00407 0.00375 -1.11284 D50 -1.12046 -0.00001 -0.00024 0.00411 0.00387 -1.11659 D51 0.97565 -0.00001 -0.00021 0.00422 0.00400 0.97965 D52 3.06638 -0.00001 -0.00030 0.00418 0.00388 3.07026 D53 1.16034 0.00002 -0.00044 0.00634 0.00590 1.16625 D54 -1.96859 0.00001 -0.00044 0.00638 0.00594 -1.96265 D55 -3.01568 0.00002 -0.00033 0.00575 0.00543 -3.01025 D56 0.13857 0.00001 -0.00033 0.00580 0.00547 0.14404 D57 -0.91533 -0.00001 -0.00026 0.00532 0.00506 -0.91027 D58 2.23892 -0.00002 -0.00027 0.00537 0.00510 2.24402 D59 -3.12863 -0.00001 0.00000 0.00000 0.00000 -3.12863 D60 0.01496 0.00000 -0.00001 0.00022 0.00021 0.01517 D61 0.00090 0.00000 0.00000 -0.00004 -0.00004 0.00086 D62 -3.13870 0.00000 0.00000 0.00018 0.00018 -3.13853 D63 3.12976 0.00001 0.00000 -0.00004 -0.00003 3.12973 D64 -0.01392 0.00001 0.00001 -0.00008 -0.00007 -0.01398 D65 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D66 3.13992 0.00000 0.00000 -0.00003 -0.00003 3.13989 D67 -0.00137 0.00000 0.00000 0.00005 0.00004 -0.00132 D68 -3.14129 0.00000 0.00000 0.00011 0.00010 -3.14119 D69 3.13826 0.00000 0.00000 -0.00017 -0.00017 3.13809 D70 -0.00167 0.00000 0.00000 -0.00011 -0.00011 -0.00178 D71 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D72 -3.14052 0.00000 -0.00001 0.00006 0.00005 -3.14046 D73 3.14042 0.00000 0.00000 -0.00006 -0.00006 3.14036 D74 -0.00059 0.00000 0.00000 0.00000 -0.00001 -0.00059 D75 0.00079 0.00000 0.00000 -0.00004 -0.00004 0.00075 D76 -3.14032 0.00000 -0.00001 0.00005 0.00005 -3.14027 D77 -3.14138 0.00000 0.00001 -0.00010 -0.00009 -3.14148 D78 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D79 -0.00126 0.00000 0.00000 0.00004 0.00004 -0.00122 D80 -3.14079 0.00000 -0.00001 0.00007 0.00007 -3.14072 D81 3.13985 0.00000 0.00001 -0.00006 -0.00005 3.13980 D82 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.043664 0.001800 NO RMS Displacement 0.010829 0.001200 NO Predicted change in Energy=-1.889265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100427 0.467797 -0.137838 2 6 0 0.572805 -0.129446 0.966534 3 6 0 1.709374 0.293620 1.858280 4 1 0 2.207502 1.173884 1.428300 5 6 0 2.753883 -0.835647 2.000805 6 1 0 3.179849 -1.101804 1.025625 7 1 0 3.575939 -0.540893 2.662256 8 1 0 2.302456 -1.745476 2.416611 9 14 0 1.035973 0.883697 3.563405 10 6 0 0.091624 -0.518949 4.418183 11 1 0 -0.287561 -0.202043 5.396960 12 1 0 -0.771977 -0.825149 3.816270 13 1 0 0.714904 -1.406959 4.575910 14 6 0 -0.120867 2.357082 3.292099 15 1 0 -0.564183 2.690228 4.237711 16 1 0 0.405767 3.213793 2.855156 17 1 0 -0.934557 2.086781 2.609752 18 6 0 2.498579 1.420240 4.645209 19 6 0 3.264946 2.552698 4.307599 20 6 0 4.353896 2.955452 5.081121 21 6 0 4.705415 2.230445 6.221946 22 6 0 3.962577 1.105042 6.579776 23 6 0 2.874821 0.708409 5.798450 24 1 0 2.309985 -0.171529 6.097296 25 1 0 4.228918 0.535855 7.467109 26 1 0 5.552685 2.542021 6.827591 27 1 0 4.927174 3.834347 4.796259 28 1 0 3.008975 3.136459 3.424766 29 6 0 0.587534 1.735173 -0.783525 30 1 0 0.829048 1.564903 -1.841475 31 1 0 -0.187851 2.513609 -0.762570 32 1 0 1.479234 2.143390 -0.298920 33 1 0 -0.740317 -0.009707 -0.642790 34 1 0 0.087609 -1.060679 1.267599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341446 0.000000 3 C 2.569734 1.505319 0.000000 4 H 2.718660 2.141059 1.099036 0.000000 5 C 3.648779 2.515063 1.544848 2.159748 0.000000 6 H 3.646935 2.783101 2.191533 2.507263 1.096933 7 H 4.575714 3.473266 2.197010 2.517087 1.095524 8 H 4.033946 2.775963 2.195767 3.083576 1.097484 9 Si 3.840237 2.825726 1.925906 2.452623 2.889477 10 C 4.661660 3.506726 3.135361 4.035099 3.609936 11 H 5.588667 4.513776 4.093371 4.885567 4.602793 12 H 4.250619 3.226986 3.352980 4.309968 3.965818 13 H 5.109962 3.831426 3.356554 4.335441 3.333916 14 C 3.922096 3.474516 3.108617 3.208583 4.486107 15 H 4.952407 4.465860 4.071177 4.227803 5.333395 16 H 4.073296 3.843442 3.349711 3.073010 4.758312 17 H 3.352842 3.143878 3.281846 3.478756 4.745102 18 C 5.434686 4.432018 3.107908 3.239431 3.485266 19 C 5.841481 5.060064 3.677282 3.362986 4.130783 20 C 7.177601 6.383031 4.946267 4.596095 5.140119 21 C 8.047340 7.089916 5.636412 5.507716 5.570227 22 C 7.774871 6.672556 5.294134 5.442677 5.118026 23 C 6.557032 5.417444 4.129801 4.445244 4.101322 24 H 6.645884 5.417037 4.306548 4.860057 4.173648 25 H 8.653570 7.487808 6.153515 6.400032 5.825566 26 H 9.085522 8.141741 6.672361 6.497260 6.522254 27 H 7.679613 7.024172 5.614509 5.081125 5.860598 28 H 5.317288 4.758569 3.496367 2.912033 4.227336 29 C 1.503471 2.557289 3.211812 2.798484 4.365167 30 H 2.153349 3.289589 4.009903 3.569938 4.922474 31 H 2.158411 3.248713 3.923859 3.511765 5.244765 32 H 2.175929 2.754773 2.850987 2.110357 3.973428 33 H 1.090797 2.080516 3.514021 3.792089 4.458722 34 H 2.076453 1.092360 2.193890 3.084323 2.774392 6 7 8 9 10 6 H 0.000000 7 H 1.774844 0.000000 8 H 1.766062 1.770062 0.000000 9 Si 3.870239 3.048434 3.135549 0.000000 10 C 4.624533 3.901821 3.224660 1.894691 0.000000 11 H 5.651643 4.745530 4.239440 2.508484 1.096455 12 H 4.845737 4.507429 3.501169 2.500556 1.096296 13 H 4.332851 3.549318 2.701386 2.524947 1.096320 14 C 5.291080 4.739339 4.844581 1.892816 3.095928 15 H 6.222120 5.482956 5.586545 2.505742 3.280467 16 H 5.446751 4.917811 5.327673 2.515577 4.058953 17 H 5.441036 5.220345 5.020135 2.497970 3.333662 18 C 4.463880 2.989791 3.876451 1.896680 3.099262 19 C 4.912635 3.517695 4.793384 2.882310 4.417829 20 C 5.855490 4.322101 5.779857 4.195741 5.538764 21 C 6.358694 4.650529 6.005225 4.727195 5.665667 22 C 6.027556 4.266797 5.311629 4.208622 4.721663 23 C 5.113685 3.447903 4.217343 2.899571 3.340318 24 H 5.229142 3.679479 4.003100 3.026088 2.803791 25 H 6.728684 4.967130 5.867133 5.055175 5.246500 26 H 7.250560 5.546341 6.957253 5.814261 6.708052 27 H 6.452629 5.051983 6.609561 5.036637 6.517413 28 H 4.873188 3.798130 5.034763 2.997815 4.781194 29 C 4.247536 5.097494 5.029587 4.452181 5.690761 30 H 4.567040 5.680086 5.591139 5.451568 6.638490 31 H 5.254546 5.935110 5.869295 4.782094 6.009552 32 H 3.895869 4.513325 4.814051 4.086669 5.591473 33 H 4.398179 5.462192 4.650945 4.652467 5.154115 34 H 3.101966 3.792584 2.587417 3.154476 3.196822 11 12 13 14 15 11 H 0.000000 12 H 1.766777 0.000000 13 H 1.769430 1.768155 0.000000 14 C 3.317732 3.290182 4.063827 0.000000 15 H 3.128195 3.546642 4.305506 1.096219 0.000000 16 H 4.313862 4.315539 4.940436 1.096456 1.768158 17 H 3.664130 3.156178 4.335058 1.095789 1.775269 18 C 3.310515 4.052833 3.343554 3.093554 3.340573 19 C 4.625539 5.286587 4.717371 3.540231 3.832235 20 C 5.622513 6.493641 5.703344 4.856146 4.996917 21 C 5.614927 6.717570 5.644848 5.647392 5.649535 22 C 4.601217 5.811937 4.568699 5.389892 5.337568 23 C 3.315234 4.424926 3.261077 4.239583 4.265004 24 H 2.690473 3.889575 2.526892 4.491330 4.461899 25 H 5.022807 6.339551 4.947914 6.298270 6.167993 26 H 6.609468 7.772210 6.638421 6.687533 6.644209 27 H 6.621688 7.426413 6.727783 5.470606 5.637019 28 H 5.089429 5.490284 5.218289 3.228148 3.691538 29 C 6.535824 5.437061 6.213917 4.183219 5.239408 30 H 7.534179 6.347102 7.073035 5.280480 6.337504 31 H 6.732348 5.696866 6.684698 4.058242 5.017533 32 H 6.408250 5.551123 6.078910 3.937183 5.005558 33 H 6.059749 4.533118 5.595070 4.633440 5.580319 34 H 4.234340 2.700016 3.385016 3.977834 4.828634 16 17 18 19 20 16 H 0.000000 17 H 1.768289 0.000000 18 C 3.286485 4.046454 0.000000 19 C 3.274377 4.553635 1.408460 0.000000 20 C 4.539756 5.901694 2.447263 1.395120 0.000000 21 C 5.548804 6.699095 2.830663 2.417338 1.396669 22 C 5.565116 6.380190 2.446465 2.783017 2.413113 23 C 4.586519 5.155489 1.406495 2.403381 2.784139 24 H 5.059439 5.271621 2.162835 3.396524 3.871459 25 H 6.561855 7.256774 3.426271 3.870323 3.400442 26 H 6.536229 7.751240 3.917748 3.403561 2.158281 27 H 4.959445 6.495745 3.427653 2.155091 1.087313 28 H 2.665920 4.161432 2.166885 1.088895 2.141282 29 C 3.931839 3.735601 5.763890 5.810028 7.075920 30 H 4.995633 4.816231 6.699651 6.687335 7.891800 31 H 3.732370 3.480274 6.136484 6.134326 7.414272 32 H 3.499470 3.780207 5.099649 4.957451 6.153696 33 H 4.892861 3.874535 6.363814 6.863993 8.216224 34 H 4.570851 3.571093 4.834872 5.691535 6.990957 21 22 23 24 25 21 C 0.000000 22 C 1.395127 0.000000 23 C 2.418060 1.396783 0.000000 24 H 3.394568 2.143241 1.087491 0.000000 25 H 2.156179 1.087323 2.155870 2.461521 0.000000 26 H 1.087084 2.157490 3.404735 4.290896 2.487175 27 H 2.157374 3.400071 3.871438 4.958772 4.301284 28 H 3.394552 3.871705 3.398206 4.309731 4.959025 29 C 8.141184 8.124419 7.043318 7.344934 9.097857 30 H 8.971506 8.997107 7.955326 8.260294 9.963322 31 H 8.532743 8.551033 7.462285 7.778619 9.547092 32 H 7.275817 7.386584 6.417535 6.852779 8.393815 33 H 9.044273 8.690531 7.421218 7.399952 9.526877 34 H 7.530019 6.922786 5.605965 5.390317 7.624519 26 27 28 29 30 26 H 0.000000 27 H 2.487505 0.000000 28 H 4.289876 2.459173 0.000000 29 C 9.123202 7.373806 5.053385 0.000000 30 H 9.920696 8.124317 5.912289 1.098443 0.000000 31 H 9.516570 7.668665 5.304850 1.098920 1.760160 32 H 8.218216 6.380320 4.146340 1.093898 1.771119 33 H 10.095533 8.745311 6.364006 2.197180 2.525698 34 H 8.588366 7.735252 5.550111 3.503402 4.136394 31 32 33 34 31 H 0.000000 32 H 1.769522 0.000000 33 H 2.585863 3.111347 0.000000 34 H 4.119830 3.828402 2.332292 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0547075 0.3342586 0.3166693 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.6091904610 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.001065 -0.000430 0.000033 Rot= 1.000000 -0.000016 -0.000085 -0.000191 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) = -796.941850491 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 -0.000480355 0.000378395 0.000443164 2 6 0.000816716 -0.000726535 -0.000757539 3 6 -0.000788286 0.000805251 0.000733253 4 1 0.000454381 -0.000428030 -0.000385554 5 6 0.000008783 0.000010124 0.000005236 6 1 0.000001560 0.000005858 -0.000012096 7 1 0.000002742 -0.000001139 -0.000008297 8 1 0.000005280 -0.000008666 0.000002687 9 14 -0.000007356 -0.000018174 -0.000031811 10 6 -0.000019792 -0.000008451 0.000027349 11 1 0.000009878 -0.000003700 -0.000008331 12 1 0.000015935 -0.000009831 -0.000017677 13 1 0.000009127 0.000002231 -0.000025386 14 6 -0.000005610 -0.000049035 0.000017196 15 1 -0.000006335 0.000003611 0.000000627 16 1 -0.000009386 0.000012457 -0.000009252 17 1 -0.000003689 0.000002816 0.000000473 18 6 -0.000011241 -0.000000934 -0.000016087 19 6 -0.000006885 -0.000004332 0.000009826 20 6 -0.000000645 0.000010793 0.000014068 21 6 0.000001048 0.000011059 -0.000002098 22 6 -0.000013948 0.000000745 -0.000007956 23 6 0.000008980 -0.000002362 0.000015085 24 1 0.000009361 -0.000002793 0.000005676 25 1 0.000001743 0.000005217 0.000003303 26 1 -0.000008046 0.000003394 0.000007963 27 1 -0.000012927 0.000006214 0.000000428 28 1 -0.000008213 0.000001711 0.000007177 29 6 0.000026111 0.000024447 -0.000011247 30 1 0.000000636 -0.000000469 0.000003508 31 1 -0.000006770 0.000000487 0.000007701 32 1 -0.000000591 -0.000004976 -0.000006882 33 1 0.000012988 -0.000008491 -0.000007534 34 1 0.000004808 -0.000006893 0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816716 RMS 0.000214589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563881 RMS 0.000068245 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= -2.11D-06 DEPred=-1.89D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 8.3487D-01 1.0756D-01 Trust test= 1.12D+00 RLast= 3.59D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00052 0.00107 0.00135 0.00149 0.00207 Eigenvalues --- 0.00322 0.01163 0.01196 0.01871 0.02047 Eigenvalues --- 0.02057 0.02148 0.02196 0.02316 0.02423 Eigenvalues --- 0.02444 0.02502 0.02554 0.02808 0.03103 Eigenvalues --- 0.03127 0.03522 0.03635 0.03980 0.04425 Eigenvalues --- 0.04766 0.04986 0.05173 0.05395 0.05448 Eigenvalues --- 0.06801 0.06876 0.08205 0.08237 0.10802 Eigenvalues --- 0.11709 0.12104 0.12750 0.13047 0.13182 Eigenvalues --- 0.13336 0.13627 0.13917 0.14249 0.14314 Eigenvalues --- 0.14530 0.14795 0.15454 0.15641 0.15853 Eigenvalues --- 0.15978 0.16023 0.16427 0.16697 0.16797 Eigenvalues --- 0.17034 0.18556 0.19138 0.19652 0.19849 Eigenvalues --- 0.20134 0.21697 0.21764 0.22000 0.23320 Eigenvalues --- 0.27744 0.31618 0.32559 0.33480 0.33784 Eigenvalues --- 0.33820 0.33957 0.34025 0.34052 0.34105 Eigenvalues --- 0.34205 0.34306 0.34365 0.34452 0.34586 Eigenvalues --- 0.34731 0.34840 0.35093 0.35127 0.35138 Eigenvalues --- 0.35150 0.35182 0.35327 0.35503 0.41548 Eigenvalues --- 0.41767 0.45555 0.45841 0.46757 0.60564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.78393837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13405 -0.13405 Iteration 1 RMS(Cart)= 0.00156197 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 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 2.53496 -0.00002 -0.00001 -0.00003 -0.00004 2.53492 R2 2.84115 0.00002 0.00005 0.00006 0.00011 2.84126 R3 2.06131 0.00000 -0.00001 0.00000 -0.00001 2.06130 R4 2.84464 0.00002 0.00005 0.00010 0.00015 2.84479 R5 2.06426 0.00001 0.00001 0.00001 0.00002 2.06428 R6 2.07688 0.00001 -0.00001 0.00003 0.00002 2.07689 R7 2.91934 0.00000 0.00001 0.00003 0.00004 2.91938 R8 3.63943 -0.00002 -0.00009 -0.00013 -0.00022 3.63921 R9 2.07290 0.00001 -0.00001 0.00002 0.00001 2.07291 R10 2.07024 -0.00001 0.00001 -0.00002 -0.00001 2.07023 R11 2.07394 0.00001 -0.00001 0.00003 0.00003 2.07397 R12 3.58045 -0.00001 0.00001 -0.00007 -0.00006 3.58039 R13 3.57690 0.00000 0.00001 0.00000 0.00000 3.57690 R14 3.58421 0.00001 0.00003 0.00001 0.00004 3.58424 R15 2.07200 -0.00001 0.00000 -0.00002 -0.00003 2.07197 R16 2.07170 0.00000 0.00001 -0.00001 0.00000 2.07170 R17 2.07175 -0.00001 0.00000 -0.00002 -0.00002 2.07172 R18 2.07155 0.00000 0.00000 0.00001 0.00001 2.07157 R19 2.07200 0.00002 0.00000 0.00005 0.00005 2.07205 R20 2.07074 0.00000 0.00000 -0.00002 -0.00001 2.07073 R21 2.66160 0.00000 -0.00001 -0.00001 -0.00002 2.66159 R22 2.65789 0.00002 0.00002 0.00003 0.00005 2.65794 R23 2.63639 0.00000 0.00001 0.00001 0.00002 2.63642 R24 2.05771 0.00000 0.00000 -0.00001 -0.00001 2.05771 R25 2.63932 -0.00001 0.00000 -0.00002 -0.00003 2.63930 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63641 0.00000 0.00001 0.00001 0.00002 2.63643 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63954 0.00000 -0.00002 -0.00001 -0.00002 2.63951 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R32 2.07576 0.00000 0.00000 -0.00003 -0.00003 2.07573 R33 2.07666 0.00000 -0.00001 0.00002 0.00002 2.07667 R34 2.06717 -0.00001 -0.00001 -0.00001 -0.00002 2.06715 A1 2.23291 -0.00002 0.00000 -0.00011 -0.00012 2.23279 A2 2.04612 0.00001 0.00000 0.00005 0.00005 2.04617 A3 2.00416 0.00001 0.00001 0.00006 0.00007 2.00423 A4 2.25036 -0.00002 -0.00003 -0.00011 -0.00014 2.25022 A5 2.03761 0.00002 0.00004 0.00010 0.00014 2.03775 A6 1.99510 0.00001 0.00000 0.00001 0.00000 1.99510 A7 1.91299 0.00001 -0.00005 0.00004 -0.00001 1.91297 A8 1.93875 -0.00007 -0.00012 -0.00010 -0.00022 1.93853 A9 1.92473 0.00005 0.00024 -0.00051 -0.00027 1.92446 A10 1.89139 -0.00019 -0.00021 0.00013 -0.00008 1.89131 A11 1.83326 0.00021 0.00012 0.00040 0.00052 1.83378 A12 1.95918 0.00001 0.00003 0.00008 0.00011 1.95929 A13 1.93682 -0.00001 -0.00003 -0.00010 -0.00013 1.93669 A14 1.94591 0.00001 0.00002 0.00006 0.00007 1.94598 A15 1.94211 0.00000 -0.00002 0.00007 0.00005 1.94217 A16 1.88668 0.00000 0.00002 0.00002 0.00004 1.88672 A17 1.87067 0.00000 -0.00001 -0.00003 -0.00004 1.87063 A18 1.87858 0.00000 0.00003 -0.00002 0.00000 1.87858 A19 1.92504 -0.00001 0.00003 -0.00022 -0.00020 1.92484 A20 1.90212 0.00001 0.00016 0.00006 0.00022 1.90234 A21 1.89866 0.00000 -0.00015 0.00019 0.00003 1.89870 A22 1.91378 0.00000 -0.00005 -0.00006 -0.00011 1.91368 A23 1.91395 0.00001 0.00000 0.00015 0.00015 1.91410 A24 1.91012 -0.00001 0.00002 -0.00012 -0.00010 1.91002 A25 1.94027 0.00000 0.00000 0.00014 0.00014 1.94040 A26 1.93018 -0.00001 -0.00002 -0.00017 -0.00019 1.92999 A27 1.96187 -0.00002 0.00002 -0.00016 -0.00014 1.96173 A28 1.87383 0.00001 0.00002 0.00014 0.00016 1.87399 A29 1.87789 0.00002 0.00000 0.00014 0.00014 1.87803 A30 1.87612 0.00001 -0.00001 -0.00007 -0.00008 1.87604 A31 1.93915 0.00001 -0.00002 0.00005 0.00003 1.93918 A32 1.95172 0.00001 0.00010 0.00001 0.00011 1.95183 A33 1.92952 0.00001 0.00001 0.00008 0.00009 1.92960 A34 1.87605 -0.00001 -0.00003 -0.00004 -0.00007 1.87598 A35 1.88790 -0.00001 0.00001 -0.00002 -0.00002 1.88789 A36 1.87679 -0.00001 -0.00007 -0.00008 -0.00015 1.87664 A37 2.10636 -0.00002 0.00004 -0.00021 -0.00017 2.10618 A38 2.13032 0.00004 -0.00004 0.00025 0.00021 2.13053 A39 2.04644 -0.00001 0.00000 -0.00004 -0.00004 2.04641 A40 2.12224 0.00002 0.00000 0.00006 0.00006 2.12230 A41 2.09149 -0.00001 0.00000 -0.00005 -0.00005 2.09144 A42 2.06945 -0.00001 0.00000 -0.00001 -0.00002 2.06943 A43 2.09379 0.00000 0.00000 -0.00003 -0.00003 2.09376 A44 2.09397 0.00000 0.00000 -0.00002 -0.00002 2.09394 A45 2.09543 0.00001 0.00001 0.00005 0.00005 2.09548 A46 2.08775 0.00000 0.00001 -0.00002 -0.00002 2.08773 A47 2.09723 0.00001 0.00000 0.00005 0.00005 2.09728 A48 2.09821 0.00000 -0.00001 -0.00003 -0.00004 2.09817 A49 2.09468 0.00001 -0.00001 0.00005 0.00005 2.09472 A50 2.09573 -0.00001 -0.00002 -0.00005 -0.00008 2.09565 A51 2.09278 0.00000 0.00003 0.00000 0.00003 2.09281 A52 2.12147 0.00000 0.00000 -0.00002 -0.00002 2.12144 A53 2.08966 0.00001 -0.00003 0.00009 0.00006 2.08972 A54 2.07206 -0.00001 0.00003 -0.00007 -0.00003 2.07202 A55 1.93285 -0.00001 -0.00002 -0.00010 -0.00012 1.93274 A56 1.93942 0.00000 0.00001 0.00008 0.00009 1.93951 A57 1.96971 0.00000 -0.00004 -0.00005 -0.00009 1.96963 A58 1.85804 0.00001 0.00001 0.00006 0.00007 1.85811 A59 1.88104 0.00000 0.00000 -0.00001 -0.00001 1.88104 A60 1.87798 0.00001 0.00004 0.00002 0.00007 1.87804 D1 -0.00139 0.00016 0.00016 0.00064 0.00079 -0.00059 D2 -3.12538 -0.00013 -0.00005 0.00036 0.00031 -3.12506 D3 3.14073 0.00015 0.00006 0.00018 0.00024 3.14097 D4 0.01674 -0.00014 -0.00015 -0.00009 -0.00024 0.01650 D5 2.19109 0.00000 0.00029 0.00208 0.00237 2.19346 D6 -2.03080 0.00000 0.00030 0.00215 0.00244 -2.02836 D7 0.08053 0.00000 0.00033 0.00220 0.00253 0.08306 D8 -0.95102 0.00001 0.00039 0.00253 0.00292 -0.94810 D9 1.11028 0.00001 0.00039 0.00259 0.00299 1.11327 D10 -3.06157 0.00001 0.00043 0.00265 0.00307 -3.05850 D11 -0.08727 -0.00056 0.00000 0.00000 0.00000 -0.08727 D12 -2.17687 -0.00028 0.00037 -0.00012 0.00025 -2.17662 D13 1.92276 -0.00028 0.00025 0.00022 0.00047 1.92323 D14 3.03707 -0.00028 0.00020 0.00027 0.00047 3.03755 D15 0.94747 0.00000 0.00057 0.00015 0.00072 0.94820 D16 -1.23608 0.00000 0.00045 0.00049 0.00094 -1.23514 D17 1.05414 -0.00006 0.00009 -0.00054 -0.00046 1.05369 D18 -3.12483 -0.00006 0.00010 -0.00054 -0.00044 -3.12527 D19 -1.02730 -0.00006 0.00014 -0.00049 -0.00035 -1.02765 D20 -1.04828 0.00010 0.00036 -0.00061 -0.00025 -1.04853 D21 1.05593 0.00010 0.00037 -0.00061 -0.00024 1.05569 D22 -3.12972 0.00010 0.00041 -0.00056 -0.00015 -3.12987 D23 -3.06496 -0.00004 0.00033 -0.00123 -0.00090 -3.06586 D24 -0.96075 -0.00004 0.00034 -0.00123 -0.00089 -0.96163 D25 1.13679 -0.00004 0.00037 -0.00117 -0.00080 1.13599 D26 1.05052 -0.00007 0.00123 -0.00086 0.00036 1.05088 D27 -1.05130 -0.00006 0.00117 -0.00069 0.00048 -1.05082 D28 -3.13282 -0.00006 0.00115 -0.00069 0.00045 -3.13237 D29 3.11024 0.00008 0.00135 -0.00085 0.00050 3.11074 D30 1.00842 0.00009 0.00130 -0.00068 0.00062 1.00904 D31 -1.07310 0.00009 0.00127 -0.00068 0.00059 -1.07251 D32 -1.12135 -0.00002 0.00118 -0.00041 0.00078 -1.12057 D33 3.06002 -0.00001 0.00113 -0.00024 0.00089 3.06091 D34 0.97849 -0.00001 0.00110 -0.00024 0.00087 0.97936 D35 3.12905 0.00000 0.00025 -0.00086 -0.00061 3.12844 D36 -1.07429 0.00001 0.00026 -0.00071 -0.00045 -1.07474 D37 1.02271 -0.00001 0.00024 -0.00102 -0.00079 1.02192 D38 -1.05933 0.00000 0.00043 -0.00096 -0.00053 -1.05986 D39 1.02051 0.00001 0.00044 -0.00081 -0.00037 1.02014 D40 3.11751 -0.00001 0.00042 -0.00112 -0.00071 3.11680 D41 1.03842 0.00000 0.00042 -0.00105 -0.00062 1.03780 D42 3.11827 0.00000 0.00043 -0.00090 -0.00047 3.11780 D43 -1.06792 -0.00001 0.00041 -0.00121 -0.00080 -1.06872 D44 3.09222 0.00000 0.00060 0.00164 0.00224 3.09446 D45 -1.09473 0.00000 0.00062 0.00163 0.00224 -1.09248 D46 0.99589 -0.00001 0.00060 0.00158 0.00219 0.99807 D47 0.98349 0.00001 0.00050 0.00191 0.00241 0.98590 D48 3.07973 0.00001 0.00052 0.00190 0.00242 3.08215 D49 -1.11284 0.00001 0.00050 0.00186 0.00236 -1.11048 D50 -1.11659 0.00000 0.00052 0.00183 0.00235 -1.11424 D51 0.97965 0.00000 0.00054 0.00182 0.00236 0.98200 D52 3.07026 0.00000 0.00052 0.00178 0.00230 3.07256 D53 1.16625 0.00001 0.00079 0.00009 0.00088 1.16713 D54 -1.96265 0.00000 0.00080 -0.00016 0.00063 -1.96202 D55 -3.01025 0.00000 0.00073 0.00003 0.00075 -3.00950 D56 0.14404 0.00000 0.00073 -0.00023 0.00050 0.14454 D57 -0.91027 0.00000 0.00068 -0.00002 0.00065 -0.90961 D58 2.24402 0.00000 0.00068 -0.00028 0.00040 2.24443 D59 -3.12863 0.00000 0.00000 -0.00024 -0.00024 -3.12887 D60 0.01517 0.00000 0.00003 -0.00022 -0.00019 0.01498 D61 0.00086 0.00000 -0.00001 0.00001 0.00000 0.00086 D62 -3.13853 0.00000 0.00002 0.00002 0.00005 -3.13848 D63 3.12973 0.00000 0.00000 0.00024 0.00024 3.12996 D64 -0.01398 0.00000 -0.00001 0.00024 0.00023 -0.01376 D65 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D66 3.13989 0.00000 0.00000 -0.00001 -0.00001 3.13988 D67 -0.00132 0.00000 0.00001 0.00000 0.00001 -0.00131 D68 -3.14119 0.00000 0.00001 -0.00002 -0.00001 -3.14120 D69 3.13809 0.00000 -0.00002 -0.00001 -0.00003 3.13805 D70 -0.00178 0.00000 -0.00002 -0.00003 -0.00005 -0.00183 D71 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00047 D72 -3.14046 0.00000 0.00001 0.00001 0.00002 -3.14044 D73 3.14036 0.00000 -0.00001 0.00000 -0.00001 3.14036 D74 -0.00059 0.00000 0.00000 0.00004 0.00004 -0.00056 D75 0.00075 0.00000 -0.00001 0.00003 0.00002 0.00077 D76 -3.14027 0.00000 0.00001 0.00002 0.00003 -3.14024 D77 -3.14148 0.00000 -0.00001 -0.00001 -0.00002 -3.14150 D78 0.00068 0.00000 0.00000 -0.00001 -0.00002 0.00067 D79 -0.00122 0.00000 0.00001 -0.00001 -0.00001 -0.00123 D80 -3.14072 0.00000 0.00001 -0.00001 0.00000 -3.14072 D81 3.13980 0.00000 -0.00001 -0.00001 -0.00001 3.13979 D82 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007505 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-1.594260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100446 0.468514 -0.137669 2 6 0 0.572313 -0.128955 0.966772 3 6 0 1.709278 0.293520 1.858430 4 1 0 2.208001 1.173351 1.428230 5 6 0 2.752999 -0.836540 2.000658 6 1 0 3.178167 -1.103143 1.025247 7 1 0 3.575652 -0.542356 2.661612 8 1 0 2.301106 -1.745997 2.416808 9 14 0 1.035971 0.883506 3.563491 10 6 0 0.091719 -0.519364 4.417937 11 1 0 -0.287048 -0.203019 5.397041 12 1 0 -0.772053 -0.825055 3.816008 13 1 0 0.714955 -1.407556 4.574723 14 6 0 -0.121090 2.356808 3.292663 15 1 0 -0.562514 2.691205 4.238725 16 1 0 0.404777 3.212963 2.853653 17 1 0 -0.936160 2.085962 2.612192 18 6 0 2.498573 1.420168 4.645275 19 6 0 3.264040 2.553335 4.308040 20 6 0 4.352856 2.956609 5.081500 21 6 0 4.705152 2.231371 6.221923 22 6 0 3.963206 1.105258 6.579406 23 6 0 2.875594 0.708115 5.798160 24 1 0 2.311515 -0.172378 6.096802 25 1 0 4.230195 0.535937 7.466460 26 1 0 5.552288 2.543289 6.827581 27 1 0 4.925383 3.836061 4.796858 28 1 0 3.007417 3.137297 3.425535 29 6 0 0.589305 1.734996 -0.783922 30 1 0 0.827960 1.564469 -1.842463 31 1 0 -0.183989 2.515462 -0.760852 32 1 0 1.483206 2.140589 -0.301193 33 1 0 -0.740801 -0.008230 -0.642496 34 1 0 0.086166 -1.059548 1.268321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341423 0.000000 3 C 2.569703 1.505400 0.000000 4 H 2.718571 2.141126 1.099045 0.000000 5 C 3.648513 2.514953 1.544868 2.159713 0.000000 6 H 3.646210 2.782613 2.191459 2.507198 1.096938 7 H 4.575466 3.473245 2.197076 2.517012 1.095519 8 H 4.033895 2.775996 2.195831 3.083593 1.097497 9 Si 3.840053 2.825421 1.925789 2.452958 2.889497 10 C 4.661494 3.506270 3.135021 4.035131 3.609189 11 H 5.588750 4.513455 4.093121 4.885809 4.602027 12 H 4.250427 3.226456 3.352660 4.309969 3.965050 13 H 5.109197 3.830467 3.355680 4.334823 3.332491 14 C 3.921977 3.474132 3.108766 3.209570 4.486327 15 H 4.953049 4.466185 4.071331 4.228299 5.333530 16 H 4.070949 3.841459 3.348932 3.073022 4.758174 17 H 3.354464 3.144640 3.283193 3.481433 4.746039 18 C 5.434447 4.431890 3.107866 3.239557 3.485894 19 C 5.841159 5.060054 3.677586 3.363462 4.132363 20 C 7.177279 6.383118 4.946588 4.596389 5.141897 21 C 8.047074 7.090001 5.636542 5.507691 5.571540 22 C 7.774667 6.672563 5.294027 5.442425 5.118604 23 C 6.556899 5.417389 4.129608 4.445044 4.101464 24 H 6.645915 5.417002 4.306222 4.859760 4.173057 25 H 8.653448 7.487866 6.153357 6.399671 5.825873 26 H 9.085262 8.141875 6.672530 6.497228 6.523683 27 H 7.679189 7.024253 5.614917 5.081519 5.862694 28 H 5.316889 4.758534 3.496863 2.912966 4.229229 29 C 1.503531 2.557251 3.211575 2.798077 4.364430 30 H 2.153304 3.290112 4.011064 3.571403 4.923433 31 H 2.158532 3.248018 3.922005 3.509268 5.242877 32 H 2.175914 2.754685 2.850744 2.109925 3.971673 33 H 1.090794 2.080525 3.514053 3.792028 4.458587 34 H 2.076532 1.092371 2.193972 3.084412 2.774536 6 7 8 9 10 6 H 0.000000 7 H 1.774871 0.000000 8 H 1.766052 1.770070 0.000000 9 Si 3.870202 3.049008 3.135241 0.000000 10 C 4.623560 3.901666 3.223435 1.894659 0.000000 11 H 5.650710 4.745332 4.238055 2.508550 1.096441 12 H 4.844576 4.507227 3.500028 2.500380 1.096298 13 H 4.331150 3.548543 2.699447 2.524799 1.096307 14 C 5.291269 4.740177 4.844291 1.892816 3.095786 15 H 6.222235 5.483394 5.586452 2.505766 3.281446 16 H 5.446424 4.918714 5.327117 2.515680 4.058972 17 H 5.442102 5.221777 5.020157 2.498033 3.332413 18 C 4.464700 2.991073 3.876810 1.896699 3.099421 19 C 4.914666 3.520104 4.794607 2.882182 4.417824 20 C 5.857873 4.324657 5.781415 4.195693 5.538952 21 C 6.360512 4.652434 6.006479 4.727250 5.666098 22 C 6.028433 4.267779 5.312198 4.208755 4.722261 23 C 5.113991 3.448434 4.217374 2.899780 3.340910 24 H 5.228582 3.679056 4.002341 3.026478 2.804724 25 H 6.729233 4.967667 5.867503 5.055398 5.247298 26 H 7.252586 5.548297 6.958669 5.814317 6.708505 27 H 6.455505 5.054857 6.611417 5.036497 6.517485 28 H 4.875640 3.800831 5.036165 2.997533 4.780934 29 C 4.246213 5.096695 5.029139 4.452476 5.691140 30 H 4.567645 5.681127 5.592024 5.452643 6.639053 31 H 5.252480 5.932825 5.867985 4.780327 6.008831 32 H 3.892831 4.511622 4.812696 4.088528 5.593011 33 H 4.397557 5.462067 4.651061 4.652143 5.153866 34 H 3.101847 3.792791 2.587700 3.153632 3.195608 11 12 13 14 15 11 H 0.000000 12 H 1.766869 0.000000 13 H 1.769499 1.768092 0.000000 14 C 3.317931 3.289665 4.063629 0.000000 15 H 3.129554 3.547771 4.306351 1.096226 0.000000 16 H 4.314671 4.314702 4.940394 1.096480 1.768137 17 H 3.662809 3.154382 4.333864 1.095782 1.775257 18 C 3.310525 4.052864 3.343993 3.093459 3.339322 19 C 4.625326 5.286366 4.717797 3.539593 3.829664 20 C 5.622413 6.493624 5.704129 4.855501 4.994154 21 C 5.615046 6.717883 5.645948 5.647027 5.647373 22 C 4.601547 5.812500 4.569915 5.389854 5.336305 23 C 3.315625 4.425480 3.262089 4.239790 4.264395 24 H 2.691307 3.890553 2.528120 4.491942 4.462353 25 H 5.023349 6.340394 4.949366 6.298400 6.167132 26 H 6.609576 7.772555 6.639604 6.687125 6.641901 27 H 6.621467 7.426227 6.728489 5.469706 5.633757 28 H 5.089013 5.489727 5.218401 3.227131 3.688453 29 C 6.536681 5.437510 6.213413 4.184478 5.240993 30 H 7.535096 6.347295 7.072905 5.281857 6.339069 31 H 6.732044 5.696712 6.683303 4.057106 5.016965 32 H 6.410630 5.552710 6.078989 3.941613 5.009891 33 H 6.059690 4.532817 5.594346 4.632809 5.580775 34 H 4.233115 2.698562 3.383605 3.976481 4.828274 16 17 18 19 20 16 H 0.000000 17 H 1.768205 0.000000 18 C 3.287553 4.046493 0.000000 19 C 3.275016 4.553682 1.408451 0.000000 20 C 4.540523 5.901627 2.447307 1.395131 0.000000 21 C 5.549954 6.698933 2.830699 2.417315 1.396655 22 C 5.566513 6.379997 2.446463 2.782959 2.413100 23 C 4.587954 5.155417 1.406523 2.403370 2.784175 24 H 5.061047 5.271622 2.162897 3.396540 3.871495 25 H 6.563405 7.256565 3.426290 3.870267 3.400402 26 H 6.537387 7.751039 3.917784 3.403567 2.158302 27 H 4.959856 6.495637 3.427671 2.155085 1.087311 28 H 2.665803 4.161566 2.166846 1.088891 2.141279 29 C 3.930699 3.739494 5.763732 5.809644 7.075297 30 H 4.995010 4.819546 6.700934 6.688873 7.893302 31 H 3.727976 3.482479 6.133679 6.130580 7.410173 32 H 3.502292 3.787365 5.100738 4.958504 6.154200 33 H 4.889938 3.875152 6.363520 6.863539 8.215823 34 H 4.568276 3.570067 4.834514 5.691371 6.991030 21 22 23 24 25 21 C 0.000000 22 C 1.395138 0.000000 23 C 2.418091 1.396770 0.000000 24 H 3.394579 2.143209 1.087493 0.000000 25 H 2.156143 1.087325 2.155879 2.461506 0.000000 26 H 1.087085 2.157477 3.404741 4.290862 2.487079 27 H 2.157393 3.400081 3.871471 4.958805 4.301266 28 H 3.394524 3.871643 3.398184 4.309745 4.958966 29 C 8.140543 8.123938 7.043110 7.344960 9.097397 30 H 8.972831 8.998250 7.956461 8.261325 9.964393 31 H 8.528983 8.547941 7.459772 7.776853 9.544224 32 H 7.276003 7.386809 6.418165 6.853485 8.393885 33 H 9.044029 8.690420 7.421153 7.400115 9.526914 34 H 7.530163 6.922821 5.605799 5.390128 7.624663 26 27 28 29 30 26 H 0.000000 27 H 2.487591 0.000000 28 H 4.289887 2.459144 0.000000 29 C 9.122473 7.373001 5.053042 0.000000 30 H 9.922047 8.125859 5.914019 1.098428 0.000000 31 H 9.512621 7.664059 5.300716 1.098929 1.760202 32 H 8.218213 6.380700 4.147909 1.093888 1.771094 33 H 10.095309 8.744757 6.363360 2.197276 2.524741 34 H 8.588615 7.735347 5.549846 3.503474 4.136750 31 32 33 34 31 H 0.000000 32 H 1.769564 0.000000 33 H 2.587098 3.111289 0.000000 34 H 4.119615 3.828312 2.332458 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0545390 0.3342733 0.3166692 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.6063804224 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000180 -0.000033 -0.000019 Rot= 1.000000 -0.000010 0.000006 -0.000039 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) = -796.941850650 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 -0.000448295 0.000380813 0.000396892 2 6 0.000821543 -0.000697142 -0.000710129 3 6 -0.000801348 0.000744919 0.000660189 4 1 0.000436355 -0.000424565 -0.000361355 5 6 0.000004975 0.000004613 0.000008898 6 1 0.000009084 0.000007017 -0.000004260 7 1 0.000005007 0.000003753 -0.000002311 8 1 0.000007835 0.000000218 -0.000001083 9 14 0.000009844 0.000008421 -0.000000077 10 6 -0.000007881 -0.000012910 0.000006011 11 1 0.000005426 -0.000006787 -0.000007114 12 1 0.000007065 -0.000008226 -0.000004221 13 1 0.000011295 -0.000004632 -0.000007199 14 6 -0.000001305 -0.000017521 0.000005791 15 1 -0.000006525 -0.000006655 0.000000189 16 1 -0.000006563 -0.000001091 -0.000000089 17 1 -0.000004914 -0.000006185 -0.000002124 18 6 -0.000009213 -0.000003416 0.000002014 19 6 -0.000001535 0.000003311 0.000006180 20 6 -0.000007278 0.000004139 0.000005521 21 6 -0.000004115 0.000005993 0.000003427 22 6 -0.000000050 0.000003471 -0.000000358 23 6 -0.000001494 0.000001753 -0.000003659 24 1 0.000002665 -0.000003248 0.000000954 25 1 -0.000002738 0.000001442 0.000001359 26 1 -0.000007513 0.000005733 0.000004843 27 1 -0.000010836 0.000007411 0.000002978 28 1 -0.000006971 0.000004597 0.000005134 29 6 -0.000001213 -0.000005159 0.000000022 30 1 0.000000554 0.000003869 0.000002782 31 1 -0.000003818 0.000001608 0.000001790 32 1 -0.000000993 0.000005969 0.000000584 33 1 0.000004993 -0.000001226 -0.000002802 34 1 0.000007957 -0.000000286 -0.000008777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821543 RMS 0.000205459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552913 RMS 0.000066384 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= -1.59D-07 DEPred=-1.59D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.05D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00051 0.00104 0.00138 0.00145 0.00206 Eigenvalues --- 0.00314 0.01167 0.01243 0.01846 0.02046 Eigenvalues --- 0.02056 0.02148 0.02196 0.02317 0.02423 Eigenvalues --- 0.02444 0.02514 0.02568 0.02824 0.03081 Eigenvalues --- 0.03153 0.03519 0.03647 0.03966 0.04421 Eigenvalues --- 0.04777 0.04983 0.05169 0.05393 0.05446 Eigenvalues --- 0.06804 0.06879 0.08214 0.08290 0.10926 Eigenvalues --- 0.11682 0.12162 0.12669 0.12976 0.13176 Eigenvalues --- 0.13329 0.13643 0.14019 0.14242 0.14312 Eigenvalues --- 0.14550 0.14919 0.15410 0.15626 0.15854 Eigenvalues --- 0.15975 0.16025 0.16429 0.16697 0.16800 Eigenvalues --- 0.17022 0.18545 0.19110 0.19672 0.19902 Eigenvalues --- 0.20134 0.21682 0.21702 0.21979 0.23266 Eigenvalues --- 0.27705 0.31615 0.32616 0.33479 0.33782 Eigenvalues --- 0.33822 0.33962 0.34021 0.34044 0.34158 Eigenvalues --- 0.34191 0.34308 0.34365 0.34456 0.34588 Eigenvalues --- 0.34732 0.34838 0.35085 0.35125 0.35136 Eigenvalues --- 0.35148 0.35177 0.35325 0.35504 0.41548 Eigenvalues --- 0.41750 0.45567 0.45843 0.46758 0.60547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.69735716D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98322 0.02783 -0.01105 Iteration 1 RMS(Cart)= 0.00070590 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53492 0.00000 0.00000 0.00000 0.00000 2.53492 R2 2.84126 0.00000 0.00000 -0.00001 -0.00001 2.84125 R3 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R4 2.84479 0.00000 0.00000 -0.00002 -0.00001 2.84478 R5 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 R6 2.07689 0.00000 0.00000 -0.00001 -0.00001 2.07688 R7 2.91938 0.00000 0.00000 0.00000 0.00000 2.91937 R8 3.63921 0.00000 0.00000 0.00003 0.00003 3.63924 R9 2.07291 0.00000 0.00000 0.00001 0.00001 2.07292 R10 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R11 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 R12 3.58039 0.00000 0.00000 0.00002 0.00003 3.58041 R13 3.57690 0.00000 0.00000 -0.00003 -0.00003 3.57687 R14 3.58424 0.00000 0.00000 0.00000 0.00000 3.58424 R15 2.07197 0.00000 0.00000 -0.00001 -0.00001 2.07196 R16 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R17 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R18 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.07073 0.00000 0.00000 0.00001 0.00001 2.07073 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R23 2.63642 0.00000 0.00000 0.00000 0.00000 2.63641 R24 2.05771 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63930 0.00000 0.00000 0.00000 0.00000 2.63929 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05506 0.00000 0.00000 0.00000 0.00000 2.05507 R32 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07572 R33 2.07667 0.00000 0.00000 0.00001 0.00001 2.07668 R34 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 A1 2.23279 0.00000 0.00000 0.00000 0.00000 2.23279 A2 2.04617 0.00000 0.00000 0.00001 0.00001 2.04617 A3 2.00423 0.00000 0.00000 -0.00001 -0.00001 2.00422 A4 2.25022 0.00000 0.00000 -0.00002 -0.00002 2.25020 A5 2.03775 0.00000 0.00000 -0.00001 -0.00001 2.03774 A6 1.99510 0.00000 0.00000 0.00003 0.00003 1.99513 A7 1.91297 0.00000 0.00000 -0.00002 -0.00002 1.91295 A8 1.93853 -0.00006 -0.00001 0.00006 0.00005 1.93858 A9 1.92446 0.00007 0.00002 0.00002 0.00004 1.92450 A10 1.89131 -0.00018 -0.00002 0.00013 0.00012 1.89143 A11 1.83378 0.00019 0.00000 -0.00011 -0.00011 1.83367 A12 1.95929 -0.00001 0.00000 -0.00009 -0.00008 1.95921 A13 1.93669 0.00000 0.00000 0.00001 0.00001 1.93670 A14 1.94598 0.00000 0.00000 0.00002 0.00002 1.94600 A15 1.94217 0.00000 0.00000 -0.00002 -0.00002 1.94215 A16 1.88672 0.00000 0.00000 -0.00001 -0.00001 1.88671 A17 1.87063 0.00000 0.00000 0.00000 0.00000 1.87063 A18 1.87858 0.00000 0.00000 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0.00001 0.00003 0.00004 2.10622 A38 2.13053 0.00000 -0.00001 -0.00001 -0.00002 2.13051 A39 2.04641 0.00000 0.00000 -0.00002 -0.00002 2.04639 A40 2.12230 0.00000 0.00000 0.00002 0.00001 2.12232 A41 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A42 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06942 A43 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A44 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A45 2.09548 0.00000 0.00000 0.00002 0.00002 2.09550 A46 2.08773 0.00000 0.00000 -0.00001 -0.00001 2.08772 A47 2.09728 0.00000 0.00000 0.00002 0.00001 2.09730 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A49 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A52 2.12144 0.00000 0.00000 0.00000 0.00001 2.12145 A53 2.08972 0.00000 0.00000 0.00001 0.00001 2.08973 A54 2.07202 0.00000 0.00000 -0.00002 -0.00002 2.07201 A55 1.93274 0.00000 0.00000 -0.00001 -0.00001 1.93273 A56 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A57 1.96963 0.00000 0.00000 0.00001 0.00001 1.96964 A58 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A59 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A60 1.87804 0.00000 0.00000 -0.00001 -0.00001 1.87803 D1 -0.00059 0.00014 0.00000 -0.00003 -0.00003 -0.00062 D2 -3.12506 -0.00014 -0.00001 0.00003 0.00002 -3.12505 D3 3.14097 0.00014 0.00000 0.00001 0.00001 3.14099 D4 0.01650 -0.00014 -0.00001 0.00007 0.00006 0.01656 D5 2.19346 0.00000 -0.00002 0.00027 0.00025 2.19371 D6 -2.02836 0.00000 -0.00002 0.00027 0.00025 -2.02810 D7 0.08306 0.00000 -0.00002 0.00026 0.00025 0.08331 D8 -0.94810 0.00000 -0.00002 0.00023 0.00021 -0.94789 D9 1.11327 0.00000 -0.00002 0.00023 0.00021 1.11348 D10 -3.05850 0.00000 -0.00002 0.00022 0.00021 -3.05829 D11 -0.08727 -0.00055 0.00000 0.00000 0.00000 -0.08727 D12 -2.17662 -0.00029 0.00003 -0.00019 -0.00016 -2.17678 D13 1.92323 -0.00028 0.00001 -0.00013 -0.00012 1.92311 D14 3.03755 -0.00028 0.00001 -0.00005 -0.00004 3.03751 D15 0.94820 -0.00001 0.00004 -0.00024 -0.00021 0.94799 D16 -1.23514 -0.00001 0.00002 -0.00019 -0.00016 -1.23530 D17 1.05369 -0.00007 0.00001 0.00014 0.00015 1.05384 D18 -3.12527 -0.00007 0.00002 0.00014 0.00016 -3.12512 D19 -1.02765 -0.00007 0.00002 0.00014 0.00016 -1.02749 D20 -1.04853 0.00009 0.00003 0.00004 0.00007 -1.04846 D21 1.05569 0.00009 0.00003 0.00004 0.00008 1.05577 D22 -3.12987 0.00009 0.00004 0.00004 0.00008 -3.12979 D23 -3.06586 -0.00002 0.00004 0.00014 0.00018 -3.06568 D24 -0.96163 -0.00002 0.00004 0.00014 0.00019 -0.96145 D25 1.13599 -0.00002 0.00004 0.00014 0.00019 1.13617 D26 1.05088 -0.00006 0.00009 0.00042 0.00052 1.05140 D27 -1.05082 -0.00006 0.00009 0.00044 0.00053 -1.05029 D28 -3.13237 -0.00006 0.00009 0.00037 0.00046 -3.13191 D29 3.11074 0.00008 0.00010 0.00035 0.00045 3.11119 D30 1.00904 0.00009 0.00010 0.00036 0.00046 1.00950 D31 -1.07251 0.00008 0.00009 0.00030 0.00039 -1.07212 D32 -1.12057 -0.00002 0.00008 0.00040 0.00048 -1.12009 D33 3.06091 -0.00002 0.00008 0.00041 0.00049 3.06140 D34 0.97936 -0.00003 0.00008 0.00034 0.00042 0.97978 D35 3.12844 0.00000 0.00003 -0.00011 -0.00008 3.12836 D36 -1.07474 0.00000 0.00003 -0.00007 -0.00004 -1.07478 D37 1.02192 0.00000 0.00003 -0.00009 -0.00006 1.02187 D38 -1.05986 0.00000 0.00004 -0.00012 -0.00007 -1.05993 D39 1.02014 0.00000 0.00004 -0.00008 -0.00004 1.02010 D40 3.11680 0.00000 0.00005 -0.00010 -0.00005 3.11675 D41 1.03780 0.00000 0.00005 -0.00011 -0.00006 1.03774 D42 3.11780 0.00000 0.00004 -0.00007 -0.00003 3.11778 D43 -1.06872 0.00000 0.00005 -0.00009 -0.00004 -1.06876 D44 3.09446 0.00000 0.00001 0.00015 0.00016 3.09462 D45 -1.09248 0.00000 0.00001 0.00018 0.00020 -1.09229 D46 0.99807 0.00000 0.00001 0.00013 0.00014 0.99822 D47 0.98590 0.00000 0.00000 0.00017 0.00017 0.98608 D48 3.08215 0.00000 0.00000 0.00021 0.00021 3.08236 D49 -1.11048 0.00000 0.00000 0.00016 0.00016 -1.11032 D50 -1.11424 0.00000 0.00000 0.00021 0.00022 -1.11402 D51 0.98200 0.00000 0.00000 0.00025 0.00026 0.98226 D52 3.07256 0.00000 0.00000 0.00020 0.00021 3.07276 D53 1.16713 0.00000 0.00005 0.00074 0.00079 1.16792 D54 -1.96202 0.00000 0.00006 0.00079 0.00085 -1.96117 D55 -3.00950 0.00000 0.00005 0.00070 0.00074 -3.00875 D56 0.14454 0.00000 0.00005 0.00076 0.00081 0.14535 D57 -0.90961 0.00000 0.00004 0.00068 0.00073 -0.90889 D58 2.24443 0.00000 0.00005 0.00074 0.00079 2.24522 D59 -3.12887 0.00000 0.00000 0.00007 0.00007 -3.12879 D60 0.01498 0.00000 0.00001 0.00009 0.00010 0.01508 D61 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D62 -3.13848 0.00000 0.00000 0.00004 0.00004 -3.13844 D63 3.12996 0.00000 0.00000 -0.00005 -0.00006 3.12990 D64 -0.01376 0.00000 0.00000 -0.00008 -0.00008 -0.01384 D65 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D66 3.13988 0.00000 0.00000 -0.00002 -0.00002 3.13986 D67 -0.00131 0.00000 0.00000 -0.00002 -0.00002 -0.00133 D68 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D69 3.13805 0.00000 0.00000 -0.00004 -0.00004 3.13801 D70 -0.00183 0.00000 0.00000 -0.00004 -0.00004 -0.00187 D71 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D72 -3.14044 0.00000 0.00000 0.00002 0.00002 -3.14042 D73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D74 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00054 D75 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.14024 0.00000 0.00000 0.00003 0.00003 -3.14021 D77 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D78 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D79 -0.00123 0.00000 0.00000 -0.00001 -0.00001 -0.00124 D80 -3.14072 0.00000 0.00000 0.00001 0.00001 -3.14071 D81 3.13979 0.00000 0.00000 -0.00004 -0.00004 3.13975 D82 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-6.866375D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100660 0.468864 -0.137759 2 6 0 0.572182 -0.128869 0.966685 3 6 0 1.709176 0.293158 1.858505 4 1 0 2.208219 1.172857 1.428418 5 6 0 2.752436 -0.837290 2.000999 6 1 0 3.177800 -1.104028 1.025705 7 1 0 3.575012 -0.543455 2.662204 8 1 0 2.300066 -1.746590 2.416983 9 14 0 1.035913 0.883450 3.563496 10 6 0 0.091765 -0.519328 4.418235 11 1 0 -0.286898 -0.202828 5.397322 12 1 0 -0.772047 -0.825164 3.816436 13 1 0 0.715083 -1.407455 4.575080 14 6 0 -0.121235 2.356623 3.292473 15 1 0 -0.562520 2.691302 4.238500 16 1 0 0.404487 3.212685 2.853091 17 1 0 -0.936411 2.085551 2.612214 18 6 0 2.498523 1.420295 4.645178 19 6 0 3.263438 2.553944 4.308305 20 6 0 4.352296 2.957293 5.081665 21 6 0 4.705193 2.231658 6.221647 22 6 0 3.963799 1.105068 6.578774 23 6 0 2.876150 0.707847 5.797620 24 1 0 2.312516 -0.173019 6.096007 25 1 0 4.231226 0.535442 7.465501 26 1 0 5.552350 2.543632 6.827245 27 1 0 4.924373 3.837119 4.797273 28 1 0 3.006329 3.138253 3.426172 29 6 0 0.590011 1.735253 -0.783812 30 1 0 0.828515 1.564814 -1.842396 31 1 0 -0.182950 2.516051 -0.760544 32 1 0 1.484117 2.140388 -0.301076 33 1 0 -0.740692 -0.007534 -0.642735 34 1 0 0.085704 -1.059343 1.268051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341423 0.000000 3 C 2.569682 1.505392 0.000000 4 H 2.718515 2.141099 1.099040 0.000000 5 C 3.648595 2.514990 1.544866 2.159794 0.000000 6 H 3.646428 2.782745 2.191471 2.507284 1.096942 7 H 4.575555 3.473277 2.197089 2.517156 1.095518 8 H 4.033898 2.775963 2.195820 3.083645 1.097501 9 Si 3.840035 2.825467 1.925804 2.452878 2.889428 10 C 4.661941 3.506631 3.135024 4.035081 3.608782 11 H 5.589141 4.513760 4.093109 4.885725 4.601641 12 H 4.251092 3.226896 3.352701 4.310070 3.964586 13 H 5.109691 3.830890 3.355605 4.334622 3.331935 14 C 3.921653 3.473872 3.108787 3.209729 4.486310 15 H 4.952846 4.466060 4.071372 4.228384 5.333508 16 H 4.070141 3.840915 3.348888 3.073115 4.758279 17 H 3.354332 3.144403 3.283272 3.481821 4.745964 18 C 5.434285 4.431931 3.107901 3.239297 3.486093 19 C 5.841080 5.060313 3.678098 3.363723 4.133431 20 C 7.177122 6.383316 4.946964 4.596465 5.142850 21 C 8.046814 7.090028 5.636569 5.507357 5.571855 22 C 7.774343 6.672421 5.293719 5.441766 5.118220 23 C 6.556614 5.417222 4.129216 4.444355 4.100864 24 H 6.645613 5.416702 4.305551 4.858873 4.171796 25 H 8.653067 7.487625 6.152873 6.398845 5.825117 26 H 9.084981 8.141898 6.672556 6.496889 6.524017 27 H 7.679056 7.024531 5.615471 5.081827 5.864006 28 H 5.316969 4.759017 3.497821 2.913895 4.230901 29 C 1.503526 2.557246 3.211542 2.798008 4.364543 30 H 2.153292 3.290168 4.011152 3.571476 4.923745 31 H 2.158534 3.247945 3.921837 3.509047 5.242853 32 H 2.175918 2.754700 2.850736 2.109879 3.971744 33 H 1.090793 2.080527 3.514039 3.791975 4.458674 34 H 2.076522 1.092366 2.193981 3.084397 2.774523 6 7 8 9 10 6 H 0.000000 7 H 1.774865 0.000000 8 H 1.766057 1.770071 0.000000 9 Si 3.870159 3.048837 3.135233 0.000000 10 C 4.623284 3.900928 3.223007 1.894673 0.000000 11 H 5.650427 4.744602 4.237688 2.508535 1.096434 12 H 4.844299 4.506499 3.499339 2.500412 1.096297 13 H 4.330716 3.547504 2.698993 2.524774 1.096310 14 C 5.291312 4.740246 4.844125 1.892798 3.095773 15 H 6.222265 5.483387 5.586341 2.505783 3.281545 16 H 5.446524 4.919070 5.327083 2.515692 4.058989 17 H 5.442165 5.221792 5.019781 2.498009 3.332305 18 C 4.464774 2.991209 3.877292 1.896698 3.099375 19 C 4.915644 3.521450 4.795808 2.882214 4.417760 20 C 5.858718 4.325876 5.782619 4.195719 5.538878 21 C 6.360624 4.652763 6.007209 4.727266 5.666034 22 C 6.027808 4.267119 5.312293 4.208744 4.722207 23 C 5.113224 3.447463 4.217207 2.899762 3.340877 24 H 5.227185 3.677244 4.001437 3.026459 2.804743 25 H 6.728190 4.966518 5.867246 5.055371 5.247238 26 H 7.252708 5.548653 6.959437 5.814333 6.708431 27 H 6.456794 5.056554 6.612910 5.036515 6.517393 28 H 4.877356 3.802897 5.037754 2.997588 4.780876 29 C 4.246473 5.096839 5.029176 4.452357 5.691457 30 H 4.568136 5.681502 5.592242 5.452609 6.639425 31 H 5.252647 5.932795 5.867892 4.779993 6.009055 32 H 3.892962 4.511749 4.812714 4.088483 5.593267 33 H 4.397792 5.462155 4.651065 4.652156 5.154449 34 H 3.101901 3.792765 2.587615 3.153793 3.196140 11 12 13 14 15 11 H 0.000000 12 H 1.766882 0.000000 13 H 1.769513 1.768094 0.000000 14 C 3.317925 3.289660 4.063594 0.000000 15 H 3.129668 3.547897 4.306433 1.096225 0.000000 16 H 4.314725 4.314683 4.940385 1.096486 1.768135 17 H 3.662700 3.154271 4.333747 1.095785 1.775257 18 C 3.310410 4.052841 3.343911 3.093486 3.339286 19 C 4.625001 5.286345 4.717835 3.539331 3.829059 20 C 5.622110 6.493587 5.704119 4.855357 4.993706 21 C 5.614909 6.717838 5.645822 5.647131 5.647384 22 C 4.601613 5.812447 4.569652 5.390145 5.336720 23 C 3.315786 4.425444 3.261797 4.240111 4.264903 24 H 2.691840 3.890535 2.527617 4.492443 4.463238 25 H 5.023530 6.340321 4.949005 6.298792 6.167760 26 H 6.609428 7.772500 6.639465 6.687239 6.641916 27 H 6.621070 7.426178 6.728526 5.469411 5.633038 28 H 5.088575 5.489727 5.218550 3.226527 3.687320 29 C 6.536936 5.438126 6.213693 4.184264 5.240799 30 H 7.535398 6.347927 7.073277 5.281654 6.338869 31 H 6.732192 5.697323 6.683505 4.056620 5.016495 32 H 6.410842 5.553259 6.079104 3.941765 5.009989 33 H 6.060227 4.533620 5.595056 4.632367 5.580495 34 H 4.233595 2.699045 3.384337 3.976170 4.828157 16 17 18 19 20 16 H 0.000000 17 H 1.768180 0.000000 18 C 3.287739 4.046515 0.000000 19 C 3.274934 4.553554 1.408453 0.000000 20 C 4.540591 5.901572 2.447317 1.395130 0.000000 21 C 5.550285 6.699034 2.830717 2.417313 1.396654 22 C 5.566998 6.380204 2.446466 2.782944 2.413090 23 C 4.588418 5.155628 1.406523 2.403358 2.784171 24 H 5.061627 5.271952 2.162904 3.396537 3.871491 25 H 6.563984 7.256839 3.426288 3.870252 3.400396 26 H 6.537739 7.751152 3.917801 3.403570 2.158309 27 H 4.959751 6.495481 3.427670 2.155071 1.087311 28 H 2.665248 4.161239 2.166846 1.088889 2.141268 29 C 3.929921 3.739741 5.763293 5.809227 7.074743 30 H 4.994284 4.819718 6.700629 6.688673 7.892949 31 H 3.726759 3.482603 6.132928 6.129621 7.409086 32 H 3.502027 3.788037 5.100292 4.958165 6.153672 33 H 4.888971 3.874790 6.363429 6.863456 8.215685 34 H 4.567734 3.569572 4.834799 5.691834 6.991482 21 22 23 24 25 21 C 0.000000 22 C 1.395138 0.000000 23 C 2.418098 1.396770 0.000000 24 H 3.394578 2.143200 1.087494 0.000000 25 H 2.156146 1.087325 2.155871 2.461479 0.000000 26 H 1.087084 2.157475 3.404744 4.290854 2.487080 27 H 2.157403 3.400081 3.871467 4.958802 4.301275 28 H 3.394515 3.871626 3.398174 4.309747 4.958949 29 C 8.139877 8.123253 7.042531 7.344415 9.096656 30 H 8.972297 8.997637 7.955945 8.260785 9.963684 31 H 8.527943 8.547045 7.459035 7.776293 9.543352 32 H 7.275272 7.386003 6.417478 6.852793 8.392984 33 H 9.043859 8.690242 7.421017 7.400008 9.526714 34 H 7.530503 6.923010 5.605938 5.390123 7.624767 26 27 28 29 30 26 H 0.000000 27 H 2.487620 0.000000 28 H 4.289883 2.459110 0.000000 29 C 9.121758 7.372452 5.052818 0.000000 30 H 9.921461 8.125554 5.914085 1.098424 0.000000 31 H 9.511518 7.662852 5.299738 1.098933 1.760204 32 H 8.217426 6.380237 4.147921 1.093890 1.771092 33 H 10.095119 8.744599 6.363345 2.197267 2.524654 34 H 8.588963 7.735856 5.550437 3.503460 4.136768 31 32 33 34 31 H 0.000000 32 H 1.769561 0.000000 33 H 2.587167 3.111282 0.000000 34 H 4.119564 3.828315 2.332453 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0543891 0.3342920 0.3166828 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.6077737673 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000015 -0.000037 -0.000028 Rot= 1.000000 0.000000 -0.000004 -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) = -796.941850657 A.U. after 6 cycles NFock= 6 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 -0.000450919 0.000380530 0.000397885 2 6 0.000825593 -0.000701016 -0.000713767 3 6 -0.000808739 0.000751930 0.000675675 4 1 0.000446880 -0.000428715 -0.000365436 5 6 0.000005937 0.000005263 -0.000000760 6 1 0.000007977 0.000007299 -0.000002346 7 1 0.000005384 0.000005633 -0.000001419 8 1 0.000008646 0.000002772 -0.000002718 9 14 0.000002555 -0.000001427 0.000001273 10 6 -0.000000470 -0.000010568 -0.000000646 11 1 0.000003495 -0.000008257 -0.000003257 12 1 0.000006477 -0.000008359 -0.000004398 13 1 0.000007567 -0.000004620 -0.000004970 14 6 -0.000004263 -0.000006658 0.000000151 15 1 -0.000005584 -0.000008548 0.000001156 16 1 -0.000006687 -0.000003432 0.000002054 17 1 -0.000002975 -0.000007517 -0.000000103 18 6 -0.000004017 -0.000001197 0.000000093 19 6 -0.000004654 0.000003288 0.000003092 20 6 -0.000007275 0.000004927 0.000004920 21 6 -0.000005240 0.000004501 0.000003325 22 6 -0.000001027 0.000003213 0.000001866 23 6 -0.000002001 0.000000283 -0.000000879 24 1 0.000002387 -0.000002421 -0.000000590 25 1 -0.000001428 0.000001325 0.000000762 26 1 -0.000006969 0.000006290 0.000004374 27 1 -0.000010159 0.000007459 0.000004888 28 1 -0.000006997 0.000003759 0.000003822 29 6 -0.000001411 0.000000325 0.000000433 30 1 0.000001283 0.000004143 0.000000785 31 1 -0.000002663 -0.000000064 0.000001004 32 1 -0.000001631 0.000004370 0.000000886 33 1 0.000005078 -0.000002209 -0.000002610 34 1 0.000005849 -0.000002302 -0.000004545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825593 RMS 0.000207313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557099 RMS 0.000066851 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= -7.10D-09 DEPred=-6.87D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.60D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00054 0.00105 0.00139 0.00149 0.00211 Eigenvalues --- 0.00309 0.01168 0.01247 0.01876 0.02046 Eigenvalues --- 0.02055 0.02148 0.02196 0.02316 0.02423 Eigenvalues --- 0.02445 0.02514 0.02563 0.02812 0.03093 Eigenvalues --- 0.03157 0.03513 0.03593 0.03963 0.04394 Eigenvalues --- 0.04721 0.04986 0.05174 0.05395 0.05446 Eigenvalues --- 0.06805 0.06882 0.08133 0.08266 0.10993 Eigenvalues --- 0.11740 0.12134 0.12581 0.12872 0.13169 Eigenvalues --- 0.13313 0.13640 0.14001 0.14197 0.14339 Eigenvalues --- 0.14413 0.14739 0.15378 0.15613 0.15855 Eigenvalues --- 0.15970 0.16024 0.16426 0.16691 0.16721 Eigenvalues --- 0.17063 0.18514 0.18974 0.19672 0.19864 Eigenvalues --- 0.20136 0.21681 0.21708 0.21963 0.23232 Eigenvalues --- 0.27745 0.31616 0.32622 0.33474 0.33776 Eigenvalues --- 0.33823 0.33966 0.34010 0.34048 0.34104 Eigenvalues --- 0.34191 0.34311 0.34365 0.34448 0.34587 Eigenvalues --- 0.34738 0.34825 0.35085 0.35127 0.35137 Eigenvalues --- 0.35150 0.35181 0.35324 0.35498 0.41547 Eigenvalues --- 0.41737 0.45570 0.45842 0.46763 0.60586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.50156405D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06154 -0.05018 -0.01828 0.00692 Iteration 1 RMS(Cart)= 0.00007983 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53492 0.00000 0.00000 0.00000 0.00000 2.53492 R2 2.84125 0.00000 0.00000 0.00000 0.00000 2.84125 R3 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R4 2.84478 0.00000 0.00000 0.00000 0.00000 2.84478 R5 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R6 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R7 2.91937 0.00000 0.00000 0.00000 0.00000 2.91937 R8 3.63924 0.00000 0.00000 0.00000 0.00001 3.63925 R9 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R10 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R11 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R12 3.58041 0.00000 0.00000 0.00001 0.00001 3.58042 R13 3.57687 0.00000 0.00000 0.00000 0.00000 3.57687 R14 3.58424 0.00000 0.00000 -0.00001 -0.00001 3.58423 R15 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R16 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R17 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R18 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R19 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R20 2.07073 0.00000 0.00000 0.00000 0.00000 2.07073 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R23 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63643 0.00000 0.00000 0.00000 0.00000 2.63643 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63951 0.00000 0.00000 0.00000 0.00000 2.63952 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 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 R33 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R34 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 A1 2.23279 0.00000 0.00000 0.00001 0.00001 2.23280 A2 2.04617 0.00000 0.00000 0.00000 0.00000 2.04617 A3 2.00422 0.00000 0.00000 -0.00001 -0.00001 2.00421 A4 2.25020 0.00000 0.00000 0.00000 0.00000 2.25019 A5 2.03774 0.00000 0.00000 -0.00001 -0.00001 2.03773 A6 1.99513 0.00000 0.00000 0.00001 0.00001 1.99515 A7 1.91295 0.00000 0.00000 -0.00001 -0.00001 1.91294 A8 1.93858 -0.00006 0.00001 0.00001 0.00001 1.93860 A9 1.92450 0.00007 -0.00001 0.00000 -0.00002 1.92448 A10 1.89143 -0.00019 0.00002 0.00000 0.00001 1.89144 A11 1.83367 0.00019 -0.00001 0.00001 0.00000 1.83367 A12 1.95921 -0.00001 -0.00001 0.00000 0.00000 1.95921 A13 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 A14 1.94600 0.00000 0.00000 0.00000 0.00000 1.94600 A15 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A16 1.88671 0.00000 0.00000 0.00000 0.00000 1.88670 A17 1.87063 0.00000 0.00000 0.00000 0.00000 1.87063 A18 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A19 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A20 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A21 1.89872 0.00000 0.00001 0.00001 0.00002 1.89873 A22 1.91367 0.00000 0.00000 0.00001 0.00001 1.91368 A23 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A24 1.91006 0.00000 0.00000 -0.00001 -0.00001 1.91005 A25 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.96168 0.00000 -0.00001 -0.00002 -0.00002 1.96166 A28 1.87402 0.00000 0.00000 0.00001 0.00001 1.87403 A29 1.87806 0.00000 0.00000 0.00001 0.00001 1.87807 A30 1.87604 0.00000 0.00000 0.00001 0.00000 1.87605 A31 1.93922 0.00000 0.00000 0.00000 0.00000 1.93922 A32 1.95186 0.00000 0.00000 0.00000 0.00000 1.95186 A33 1.92959 0.00000 0.00000 0.00000 0.00000 1.92959 A34 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A35 1.88788 0.00000 0.00000 0.00000 0.00000 1.88788 A36 1.87659 0.00000 0.00000 0.00000 0.00000 1.87659 A37 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A38 2.13051 0.00000 0.00000 0.00000 0.00001 2.13052 A39 2.04639 0.00000 0.00000 0.00000 0.00000 2.04639 A40 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A41 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A42 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A43 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A44 2.09392 0.00000 0.00000 0.00000 -0.00001 2.09392 A45 2.09550 0.00000 0.00000 0.00000 0.00001 2.09550 A46 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A47 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A49 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09280 0.00000 0.00000 0.00000 0.00000 2.09279 A52 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A53 2.08973 0.00000 0.00000 0.00000 0.00001 2.08973 A54 2.07201 0.00000 0.00000 0.00000 -0.00001 2.07200 A55 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A56 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A57 1.96964 0.00000 0.00000 0.00000 0.00001 1.96964 A58 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A59 1.88104 0.00000 0.00000 0.00000 0.00000 1.88103 A60 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 D1 -0.00062 0.00014 0.00000 -0.00001 -0.00001 -0.00063 D2 -3.12505 -0.00014 0.00001 -0.00002 -0.00002 -3.12506 D3 3.14099 0.00014 0.00000 0.00001 0.00001 3.14099 D4 0.01656 -0.00014 0.00001 -0.00001 0.00000 0.01656 D5 2.19371 0.00000 0.00003 -0.00003 0.00000 2.19371 D6 -2.02810 0.00000 0.00003 -0.00003 0.00000 -2.02811 D7 0.08331 0.00000 0.00003 -0.00003 0.00000 0.08331 D8 -0.94789 0.00000 0.00003 -0.00005 -0.00002 -0.94791 D9 1.11348 0.00000 0.00003 -0.00005 -0.00002 1.11346 D10 -3.05829 0.00000 0.00003 -0.00005 -0.00002 -3.05831 D11 -0.08727 -0.00056 0.00000 0.00000 0.00000 -0.08727 D12 -2.17678 -0.00028 -0.00003 0.00001 -0.00002 -2.17680 D13 1.92311 -0.00028 -0.00001 0.00000 -0.00001 1.92309 D14 3.03751 -0.00028 -0.00001 0.00001 0.00001 3.03751 D15 0.94799 -0.00001 -0.00003 0.00002 -0.00001 0.94798 D16 -1.23530 0.00000 -0.00002 0.00001 -0.00001 -1.23531 D17 1.05384 -0.00007 0.00000 -0.00004 -0.00004 1.05380 D18 -3.12512 -0.00007 0.00000 -0.00004 -0.00004 -3.12516 D19 -1.02749 -0.00007 0.00000 -0.00004 -0.00004 -1.02754 D20 -1.04846 0.00009 -0.00002 -0.00003 -0.00005 -1.04851 D21 1.05577 0.00009 -0.00002 -0.00003 -0.00005 1.05572 D22 -3.12979 0.00009 -0.00002 -0.00003 -0.00005 -3.12984 D23 -3.06568 -0.00003 -0.00002 -0.00004 -0.00005 -3.06573 D24 -0.96145 -0.00003 -0.00002 -0.00004 -0.00005 -0.96150 D25 1.13617 -0.00003 -0.00002 -0.00004 -0.00006 1.13612 D26 1.05140 -0.00006 -0.00003 0.00003 0.00000 1.05140 D27 -1.05029 -0.00006 -0.00002 0.00002 0.00000 -1.05030 D28 -3.13191 -0.00006 -0.00003 0.00003 0.00000 -3.13191 D29 3.11119 0.00009 -0.00004 0.00002 -0.00002 3.11118 D30 1.00950 0.00009 -0.00003 0.00001 -0.00002 1.00948 D31 -1.07212 0.00009 -0.00003 0.00002 -0.00001 -1.07213 D32 -1.12009 -0.00003 -0.00002 0.00002 -0.00001 -1.12009 D33 3.06140 -0.00003 -0.00002 0.00001 -0.00001 3.06140 D34 0.97978 -0.00003 -0.00002 0.00002 0.00000 0.97978 D35 3.12836 0.00000 -0.00002 0.00002 0.00000 3.12836 D36 -1.07478 0.00000 -0.00002 0.00003 0.00001 -1.07477 D37 1.02187 0.00000 -0.00002 0.00002 0.00000 1.02187 D38 -1.05993 0.00000 -0.00003 0.00002 -0.00002 -1.05995 D39 1.02010 0.00000 -0.00003 0.00003 0.00000 1.02010 D40 3.11675 0.00000 -0.00003 0.00002 -0.00001 3.11674 D41 1.03774 0.00000 -0.00003 0.00002 -0.00002 1.03772 D42 3.11778 0.00000 -0.00003 0.00003 0.00000 3.11777 D43 -1.06876 0.00000 -0.00003 0.00002 -0.00001 -1.06878 D44 3.09462 0.00000 0.00000 0.00001 0.00002 3.09464 D45 -1.09229 0.00000 0.00001 0.00001 0.00001 -1.09227 D46 0.99822 0.00000 0.00000 0.00001 0.00001 0.99823 D47 0.98608 0.00000 0.00001 0.00002 0.00003 0.98611 D48 3.08236 0.00000 0.00001 0.00001 0.00003 3.08239 D49 -1.11032 0.00000 0.00001 0.00002 0.00003 -1.11030 D50 -1.11402 0.00000 0.00001 0.00001 0.00003 -1.11399 D51 0.98226 0.00000 0.00001 0.00001 0.00002 0.98228 D52 3.07276 0.00000 0.00001 0.00001 0.00002 3.07278 D53 1.16792 0.00000 0.00002 -0.00011 -0.00009 1.16782 D54 -1.96117 0.00000 0.00002 -0.00013 -0.00011 -1.96128 D55 -3.00875 0.00000 0.00002 -0.00011 -0.00009 -3.00885 D56 0.14535 0.00000 0.00002 -0.00013 -0.00011 0.14524 D57 -0.90889 0.00000 0.00002 -0.00010 -0.00008 -0.90897 D58 2.24522 0.00000 0.00002 -0.00012 -0.00010 2.24511 D59 -3.12879 0.00000 0.00000 -0.00001 -0.00001 -3.12881 D60 0.01508 0.00000 0.00000 -0.00001 -0.00001 0.01507 D61 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D62 -3.13844 0.00000 0.00000 0.00001 0.00001 -3.13843 D63 3.12990 0.00000 0.00000 0.00001 0.00001 3.12992 D64 -0.01384 0.00000 0.00000 0.00002 0.00002 -0.01382 D65 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D66 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D67 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D68 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D69 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D70 -0.00187 0.00000 0.00000 -0.00001 -0.00001 -0.00187 D71 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00048 D72 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D73 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D74 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D75 0.00078 0.00000 0.00000 0.00001 0.00001 0.00078 D76 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D77 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D78 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D79 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D80 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D81 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D82 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.084519D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5054 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.099 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5449 -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) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8947 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -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) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -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) 1.4085 -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) 1.3967 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.9296 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2371 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.8333 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.9268 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.754 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.3127 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.6039 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.0726 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.2657 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.3707 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 105.0617 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 112.2544 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9647 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4977 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2769 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1003 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1792 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6346 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.284 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9971 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7885 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6452 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6669 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.4384 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1753 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5819 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3959 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3733 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6049 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4892 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1091 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8334 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.5573 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4854 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1677 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5208 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6777 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.0692 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2494 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.5999 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8309 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5691 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9637 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.973 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0633 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6175 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1662 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2163 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0193 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0722 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9085 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5501 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7326 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7172 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7373 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.126 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8519 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4619 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7754 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.6033 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.0354 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -179.052 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) 179.9653 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) 0.9487 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 125.6903 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.2018 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.7733 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.3103 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.7975 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.2274 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -5.0001 -DE/DX = -0.0006 ! ! D12 D(1,2,3,5) -124.7205 -DE/DX = -0.0003 ! ! D13 D(1,2,3,9) 110.1859 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) 174.0363 -DE/DX = -0.0003 ! ! D15 D(34,2,3,5) 54.3159 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -70.7777 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.3805 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) -179.056 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -58.8711 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -60.0724 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 60.4912 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) -179.324 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.6505 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.0869 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.0979 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 60.2408 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -60.1774 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -179.4455 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 178.2583 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 57.8401 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -61.4279 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -64.1763 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 175.4055 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 56.1375 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.2421 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.5805 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.5486 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.7297 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.4477 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.5768 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.458 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.6354 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.2355 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.3085 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.5834 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.1936 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.498 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.6062 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.6169 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.8287 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.2794 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.0564 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.9166 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.3666 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.3889 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.3279 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.0754 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.6414 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2667 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8638 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0501 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8194 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3302 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7927 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0236 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9007 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0763 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.978 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7948 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1069 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0277 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9328 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9293 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0312 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0445 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9209 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.995 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0397 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0709 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9493 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8945 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00805675 RMS(Int)= 0.00511847 Iteration 2 RMS(Cart)= 0.00013622 RMS(Int)= 0.00511832 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511832 Iteration 1 RMS(Cart)= 0.00483978 RMS(Int)= 0.00309896 Iteration 2 RMS(Cart)= 0.00291784 RMS(Int)= 0.00344921 Iteration 3 RMS(Cart)= 0.00176245 RMS(Int)= 0.00393904 Iteration 4 RMS(Cart)= 0.00106570 RMS(Int)= 0.00430411 Iteration 5 RMS(Cart)= 0.00064481 RMS(Int)= 0.00454397 Iteration 6 RMS(Cart)= 0.00039028 RMS(Int)= 0.00469498 Iteration 7 RMS(Cart)= 0.00023628 RMS(Int)= 0.00478833 Iteration 8 RMS(Cart)= 0.00014307 RMS(Int)= 0.00484552 Iteration 9 RMS(Cart)= 0.00008663 RMS(Int)= 0.00488038 Iteration 10 RMS(Cart)= 0.00005246 RMS(Int)= 0.00490158 Iteration 11 RMS(Cart)= 0.00003177 RMS(Int)= 0.00491444 Iteration 12 RMS(Cart)= 0.00001924 RMS(Int)= 0.00492225 Iteration 13 RMS(Cart)= 0.00001165 RMS(Int)= 0.00492697 Iteration 14 RMS(Cart)= 0.00000706 RMS(Int)= 0.00492984 Iteration 15 RMS(Cart)= 0.00000427 RMS(Int)= 0.00493158 Iteration 16 RMS(Cart)= 0.00000259 RMS(Int)= 0.00493263 Iteration 17 RMS(Cart)= 0.00000157 RMS(Int)= 0.00493326 Iteration 18 RMS(Cart)= 0.00000095 RMS(Int)= 0.00493365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100000 0.475912 -0.140985 2 6 0 0.549767 -0.107404 0.980156 3 6 0 1.700804 0.299224 1.861075 4 1 0 2.174916 1.203028 1.453159 5 6 0 2.743964 -0.832525 1.993651 6 1 0 3.168672 -1.091341 1.015936 7 1 0 3.567006 -0.544248 2.656721 8 1 0 2.291705 -1.745129 2.402467 9 14 0 1.032589 0.882083 3.570610 10 6 0 0.096100 -0.526259 4.424642 11 1 0 -0.279597 -0.214013 5.406234 12 1 0 -0.769175 -0.832805 3.825314 13 1 0 0.722738 -1.412975 4.576161 14 6 0 -0.130064 2.352600 3.308861 15 1 0 -0.568562 2.682972 4.257696 16 1 0 0.391321 3.211622 2.870086 17 1 0 -0.947139 2.081211 2.631010 18 6 0 2.497866 1.419941 4.648163 19 6 0 3.258066 2.556907 4.311783 20 6 0 4.348768 2.961125 5.082084 21 6 0 4.708330 2.233040 6.218419 22 6 0 3.971707 1.103149 6.574987 23 6 0 2.882164 0.705084 5.796903 24 1 0 2.322344 -0.178379 6.094795 25 1 0 4.244327 0.531595 7.458889 26 1 0 5.556943 2.545676 6.821633 27 1 0 4.917091 3.843530 4.798152 28 1 0 2.995730 3.143164 3.432484 29 6 0 0.617496 1.720731 -0.806835 30 1 0 0.864102 1.525106 -1.859221 31 1 0 -0.142314 2.514726 -0.807405 32 1 0 1.513285 2.120424 -0.322681 33 1 0 -0.744034 0.003668 -0.645389 34 1 0 0.057667 -1.034795 1.281903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341456 0.000000 3 C 2.569443 1.505407 0.000000 4 H 2.715745 2.140578 1.099109 0.000000 5 C 3.641322 2.523385 1.544867 2.181610 0.000000 6 H 3.634762 2.797870 2.191476 2.538275 1.096946 7 H 4.570341 3.479286 2.197091 2.537607 1.095520 8 H 4.025636 2.781988 2.195825 3.099428 1.097504 9 Si 3.848459 2.814721 1.925811 2.427245 2.890586 10 C 4.674324 3.499391 3.135023 4.017663 3.607589 11 H 5.602832 4.504373 4.093110 4.864097 4.601108 12 H 4.266114 3.218809 3.352688 4.294113 3.961960 13 H 5.119293 3.829580 3.355582 4.324978 3.330410 14 C 3.933996 3.454947 3.108781 3.174600 4.487186 15 H 4.966536 4.447373 4.071372 4.193130 5.334552 16 H 4.078667 3.822678 3.348867 3.036996 4.760062 17 H 3.370080 3.123472 3.283272 3.450474 4.745558 18 C 5.438464 4.425172 3.107921 3.218602 3.490072 19 C 5.842180 5.053036 3.678066 3.343342 4.138392 20 C 7.176961 6.377624 4.946952 4.581008 5.148359 21 C 8.047747 7.085953 5.636604 5.494253 5.577194 22 C 7.777391 6.669125 5.293794 5.428771 5.122775 23 C 6.561362 5.413065 4.129295 4.429025 4.104640 24 H 6.652207 5.413557 4.305671 4.845081 4.174333 25 H 8.656595 7.485458 6.152969 6.387651 5.829300 26 H 9.085164 8.138397 6.672593 6.485471 6.529511 27 H 7.677258 7.018582 5.615428 5.067618 5.869685 28 H 5.316875 4.750035 3.497735 2.890604 4.235532 29 C 1.503574 2.557343 3.211228 2.793053 4.345539 30 H 2.153369 3.290282 4.005429 3.576846 4.892538 31 H 2.158610 3.248064 3.927636 3.492887 5.232648 32 H 2.175962 2.754808 2.849688 2.105464 3.949668 33 H 1.090794 2.080542 3.513823 3.789807 4.453076 34 H 2.075725 1.092368 2.194298 3.085437 2.786340 6 7 8 9 10 6 H 0.000000 7 H 1.774868 0.000000 8 H 1.766063 1.770071 0.000000 9 Si 3.870868 3.048423 3.138818 0.000000 10 C 4.623775 3.895260 3.224208 1.894679 0.000000 11 H 5.651104 4.739750 4.240109 2.508540 1.096434 12 H 4.844180 4.500148 3.496543 2.500414 1.096296 13 H 4.331426 3.539604 2.701283 2.524764 1.096311 14 C 5.291493 4.741871 4.845400 1.892801 3.095795 15 H 6.222650 5.484614 5.588478 2.505788 3.281587 16 H 5.446746 4.923114 5.329118 2.515692 4.059008 17 H 5.441824 5.222183 5.018288 2.498015 3.332321 18 C 4.466497 2.994485 3.886299 1.896694 3.099377 19 C 4.917348 3.528716 4.804878 2.882207 4.417768 20 C 5.860774 4.333726 5.793158 4.195713 5.538886 21 C 6.363010 4.658503 6.018920 4.727267 5.666042 22 C 6.030232 4.269719 5.324003 4.208748 4.722211 23 C 5.115357 3.448272 4.227811 2.899765 3.340877 24 H 5.229205 3.674697 4.011101 3.026476 2.804745 25 H 6.730721 4.967597 5.879082 5.055375 5.247237 26 H 7.255195 5.554636 6.971501 5.814334 6.708440 27 H 6.458721 5.065674 6.623071 5.036505 6.517401 28 H 4.878590 3.811190 5.044997 2.997580 4.780888 29 C 4.211739 5.081925 5.011465 4.476344 5.717444 30 H 4.519222 5.655232 5.558280 5.470368 6.654687 31 H 5.224072 5.925922 5.862943 4.817981 6.056298 32 H 3.853263 4.493894 4.793211 4.113669 5.616976 33 H 4.389569 5.457949 4.643644 4.658611 5.166417 34 H 3.122866 3.800818 2.598300 3.140554 3.183849 11 12 13 14 15 11 H 0.000000 12 H 1.766889 0.000000 13 H 1.769521 1.768098 0.000000 14 C 3.317956 3.289679 4.063604 0.000000 15 H 3.129723 3.547942 4.306467 1.096227 0.000000 16 H 4.314760 4.314695 4.940387 1.096488 1.768137 17 H 3.662722 3.154286 4.333755 1.095785 1.775259 18 C 3.310405 4.052839 3.343902 3.093477 3.339266 19 C 4.625028 5.286347 4.717812 3.539354 3.829086 20 C 5.622129 6.493590 5.704104 4.855365 4.993708 21 C 5.614903 6.717843 5.645829 5.647113 5.647342 22 C 4.601574 5.812450 4.569680 5.390105 5.336639 23 C 3.315735 4.425443 3.261826 4.240069 4.264823 24 H 2.691744 3.890541 2.527690 4.492393 4.463138 25 H 5.023467 6.340320 4.949047 6.298738 6.167655 26 H 6.609421 7.772505 6.639473 6.687220 6.641870 27 H 6.621101 7.426179 6.728500 5.469428 5.633061 28 H 5.088624 5.489731 5.218514 3.226587 3.687401 29 C 6.568884 5.468107 6.229593 4.230491 5.289812 30 H 7.557739 6.367203 7.075765 5.327493 6.388258 31 H 6.787796 5.749870 6.719966 4.119476 5.085788 32 H 6.440845 5.580058 6.091677 3.992819 5.062648 33 H 6.073321 4.548351 5.605612 4.640101 5.590143 34 H 4.218713 2.682052 3.381934 3.951993 4.803051 16 17 18 19 20 16 H 0.000000 17 H 1.768181 0.000000 18 C 3.287736 4.046510 0.000000 19 C 3.274961 4.553574 1.408455 0.000000 20 C 4.540602 5.901580 2.447319 1.395130 0.000000 21 C 5.550272 6.699022 2.830722 2.417316 1.396656 22 C 5.566966 6.380173 2.446469 2.782946 2.413091 23 C 4.588387 5.155596 1.406525 2.403359 2.784172 24 H 5.061591 5.271914 2.162910 3.396542 3.871494 25 H 6.563941 7.256794 3.426291 3.870256 3.400401 26 H 6.537726 7.751138 3.917806 3.403573 2.158313 27 H 4.959772 6.495496 3.427670 2.155067 1.087312 28 H 2.665318 4.161288 2.166850 1.088891 2.141269 29 C 3.974123 3.794311 5.777825 5.819970 7.080984 30 H 5.043233 4.873604 6.710163 6.699027 7.898529 31 H 3.780789 3.557861 6.158923 6.145767 7.419917 32 H 3.555739 3.844413 5.115600 4.971221 6.161025 33 H 4.892705 3.884871 6.366902 6.863628 8.215056 34 H 4.545955 3.541075 4.828251 5.685336 6.987296 21 22 23 24 25 21 C 0.000000 22 C 1.395138 0.000000 23 C 2.418100 1.396772 0.000000 24 H 3.394577 2.143197 1.087495 0.000000 25 H 2.156150 1.087327 2.155872 2.461470 0.000000 26 H 1.087085 2.157475 3.404746 4.290851 2.487083 27 H 2.157410 3.400085 3.871469 4.958805 4.301284 28 H 3.394519 3.871630 3.398178 4.309756 4.958954 29 C 8.145648 8.131631 7.054759 7.358371 9.104403 30 H 8.973713 8.998395 7.959978 8.264061 9.961936 31 H 8.542266 8.568397 7.485931 7.808183 9.565932 32 H 7.280590 7.393004 6.428556 6.864625 8.398560 33 H 9.044902 8.693727 7.425930 7.407152 9.531096 34 H 7.528387 6.921506 5.602695 5.387592 7.624753 26 27 28 29 30 26 H 0.000000 27 H 2.487632 0.000000 28 H 4.289888 2.459104 0.000000 29 C 9.125360 7.376223 5.064695 0.000000 30 H 9.920764 8.131569 5.929931 1.098454 0.000000 31 H 9.522852 7.667175 5.312147 1.098972 1.760266 32 H 8.220294 6.385759 4.164721 1.093891 1.771100 33 H 10.095571 8.742140 6.361707 2.197302 2.524731 34 H 8.587807 7.731498 5.541890 3.502736 4.131596 31 32 33 34 31 H 0.000000 32 H 1.769588 0.000000 33 H 2.587225 3.111316 0.000000 34 H 4.123627 3.827391 2.331434 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0523254 0.3342352 0.3161727 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 973.4425537109 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.004085 0.002869 0.002831 Rot= 1.000000 -0.000126 -0.000197 0.000021 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) = -796.941530047 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 -0.000684105 0.000797000 0.000535626 2 6 0.003521728 -0.003145341 -0.002861931 3 6 -0.004307871 0.003039794 0.003779939 4 1 0.002801190 -0.002402423 -0.001972992 5 6 0.000058618 0.001463514 -0.001303127 6 1 0.000086890 -0.000085744 -0.000019383 7 1 -0.000044440 0.000083067 -0.000016945 8 1 -0.000249794 0.000296184 -0.000058615 9 14 -0.000144679 -0.000932498 0.000788960 10 6 -0.000085030 0.000135764 0.000274135 11 1 -0.000052057 -0.000091703 0.000034816 12 1 0.000005195 -0.000009582 0.000005480 13 1 0.000030707 0.000003307 -0.000010134 14 6 0.000022611 -0.000001325 -0.000109712 15 1 0.000049720 -0.000030898 0.000008007 16 1 -0.000027435 0.000039184 -0.000009363 17 1 0.000018071 0.000002171 0.000004144 18 6 -0.000035000 0.000061658 0.000020742 19 6 0.000018295 -0.000019720 0.000032957 20 6 0.000009066 0.000009302 0.000000745 21 6 -0.000004053 0.000010105 0.000004656 22 6 -0.000001462 -0.000002962 -0.000007536 23 6 0.000013213 -0.000006230 0.000001943 24 1 -0.000006032 0.000002929 -0.000003779 25 1 0.000000324 0.000001987 0.000002061 26 1 -0.000007675 0.000009272 0.000004469 27 1 -0.000007417 0.000008380 0.000006937 28 1 -0.000012281 0.000028891 0.000011296 29 6 -0.000238239 0.000194462 0.000170728 30 1 -0.000032435 -0.000069496 0.000046656 31 1 0.000040664 0.000029238 -0.000040723 32 1 0.000003256 -0.000037296 -0.000019183 33 1 -0.000140681 0.000126107 0.000118801 34 1 -0.000598858 0.000492901 0.000580325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307871 RMS 0.000981577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341415 RMS 0.000374886 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 --- 0.00054 0.00105 0.00139 0.00149 0.00211 Eigenvalues --- 0.00310 0.01168 0.01248 0.01877 0.02046 Eigenvalues --- 0.02056 0.02148 0.02196 0.02316 0.02423 Eigenvalues --- 0.02445 0.02513 0.02563 0.02813 0.03092 Eigenvalues --- 0.03154 0.03510 0.03596 0.03961 0.04401 Eigenvalues --- 0.04720 0.04986 0.05172 0.05395 0.05447 Eigenvalues --- 0.06806 0.06882 0.08134 0.08266 0.10993 Eigenvalues --- 0.11744 0.12135 0.12582 0.12872 0.13170 Eigenvalues --- 0.13314 0.13636 0.13998 0.14197 0.14338 Eigenvalues --- 0.14398 0.14737 0.15382 0.15605 0.15853 Eigenvalues --- 0.15970 0.16024 0.16421 0.16692 0.16730 Eigenvalues --- 0.17060 0.18511 0.18968 0.19672 0.19863 Eigenvalues --- 0.20134 0.21677 0.21708 0.21963 0.23233 Eigenvalues --- 0.27747 0.31614 0.32621 0.33474 0.33776 Eigenvalues --- 0.33823 0.33966 0.34010 0.34048 0.34104 Eigenvalues --- 0.34191 0.34311 0.34365 0.34449 0.34587 Eigenvalues --- 0.34738 0.34824 0.35085 0.35127 0.35137 Eigenvalues --- 0.35150 0.35181 0.35324 0.35498 0.41547 Eigenvalues --- 0.41737 0.45570 0.45842 0.46763 0.60586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.84035948D-04 EMin= 5.37135543D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03178127 RMS(Int)= 0.00026911 Iteration 2 RMS(Cart)= 0.00052220 RMS(Int)= 0.00004460 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004460 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53499 0.00012 0.00000 -0.00026 -0.00026 2.53472 R2 2.84134 -0.00006 0.00000 -0.00014 -0.00014 2.84121 R3 2.06130 0.00000 0.00000 0.00009 0.00009 2.06140 R4 2.84481 -0.00013 0.00000 0.00048 0.00048 2.84529 R5 2.06428 0.00001 0.00000 0.00009 0.00009 2.06437 R6 2.07701 -0.00004 0.00000 -0.00007 -0.00007 2.07694 R7 2.91938 -0.00151 0.00000 0.00000 0.00000 2.91937 R8 3.63925 0.00076 0.00000 -0.00064 -0.00064 3.63861 R9 2.07293 0.00007 0.00000 -0.00014 -0.00014 2.07279 R10 2.07023 -0.00003 0.00000 0.00024 0.00024 2.07047 R11 2.07398 -0.00016 0.00000 -0.00006 -0.00006 2.07392 R12 3.58042 0.00015 0.00000 -0.00004 -0.00004 3.58039 R13 3.57688 -0.00001 0.00000 0.00013 0.00013 3.57700 R14 3.58423 0.00006 0.00000 0.00033 0.00033 3.58456 R15 2.07196 0.00003 0.00000 0.00006 0.00006 2.07202 R16 2.07170 0.00000 0.00000 0.00018 0.00018 2.07188 R17 2.07173 0.00001 0.00000 -0.00002 -0.00002 2.07170 R18 2.07157 -0.00002 0.00000 -0.00007 -0.00007 2.07150 R19 2.07206 0.00003 0.00000 0.00011 0.00011 2.07217 R20 2.07073 -0.00002 0.00000 0.00013 0.00013 2.07087 R21 2.66159 0.00002 0.00000 -0.00012 -0.00012 2.66148 R22 2.65795 0.00000 0.00000 0.00009 0.00009 2.65803 R23 2.63641 0.00001 0.00000 0.00009 0.00009 2.63650 R24 2.05771 0.00001 0.00000 -0.00004 -0.00004 2.05767 R25 2.63930 -0.00001 0.00000 -0.00006 -0.00006 2.63924 R26 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05472 R27 2.63643 0.00000 0.00000 0.00008 0.00008 2.63651 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63952 0.00000 0.00000 -0.00016 -0.00016 2.63936 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05507 0.00000 0.00000 -0.00004 -0.00004 2.05503 R32 2.07578 -0.00004 0.00000 -0.00002 -0.00002 2.07576 R33 2.07676 -0.00001 0.00000 -0.00012 -0.00012 2.07663 R34 2.06715 -0.00002 0.00000 -0.00018 -0.00018 2.06698 A1 2.23283 0.00008 0.00000 -0.00003 -0.00003 2.23280 A2 2.04615 -0.00003 0.00000 0.00009 0.00009 2.04624 A3 2.00421 -0.00004 0.00000 -0.00006 -0.00006 2.00415 A4 2.24973 0.00006 0.00000 -0.00057 -0.00064 2.24909 A5 2.03643 0.00005 0.00000 0.00100 0.00092 2.03735 A6 1.99558 -0.00005 0.00000 0.00072 0.00064 1.99622 A7 1.91214 0.00024 0.00000 0.00135 0.00086 1.91300 A8 1.94833 -0.00061 0.00000 -0.00943 -0.00950 1.93883 A9 1.91336 0.00061 0.00000 0.01165 0.01160 1.92496 A10 1.92089 -0.00162 0.00000 -0.02526 -0.02530 1.89559 A11 1.80313 0.00142 0.00000 0.02462 0.02457 1.82770 A12 1.96042 0.00011 0.00000 -0.00052 -0.00042 1.96000 A13 1.93670 0.00027 0.00000 -0.00049 -0.00049 1.93622 A14 1.94600 -0.00006 0.00000 0.00018 0.00018 1.94618 A15 1.94215 -0.00055 0.00000 -0.00058 -0.00058 1.94158 A16 1.88670 -0.00003 0.00000 0.00060 0.00060 1.88730 A17 1.87063 0.00013 0.00000 -0.00020 -0.00020 1.87043 A18 1.87857 0.00026 0.00000 0.00054 0.00054 1.87911 A19 1.92481 0.00029 0.00000 0.00220 0.00220 1.92701 A20 1.90235 -0.00021 0.00000 -0.00120 -0.00120 1.90115 A21 1.89873 -0.00001 0.00000 -0.00048 -0.00048 1.89825 A22 1.91368 -0.00001 0.00000 -0.00019 -0.00019 1.91349 A23 1.91405 -0.00013 0.00000 -0.00152 -0.00152 1.91253 A24 1.91005 0.00007 0.00000 0.00120 0.00120 1.91125 A25 1.94037 0.00016 0.00000 -0.00066 -0.00066 1.93972 A26 1.93001 -0.00001 0.00000 0.00183 0.00183 1.93185 A27 1.96166 -0.00007 0.00000 0.00034 0.00034 1.96200 A28 1.87403 -0.00006 0.00000 -0.00096 -0.00096 1.87307 A29 1.87807 -0.00004 0.00000 -0.00029 -0.00029 1.87778 A30 1.87605 0.00002 0.00000 -0.00038 -0.00038 1.87567 A31 1.93922 -0.00008 0.00000 0.00126 0.00126 1.94048 A32 1.95186 0.00007 0.00000 -0.00061 -0.00061 1.95124 A33 1.92959 0.00001 0.00000 -0.00024 -0.00024 1.92936 A34 1.87597 0.00000 0.00000 0.00037 0.00037 1.87634 A35 1.88788 0.00004 0.00000 0.00014 0.00014 1.88803 A36 1.87659 -0.00003 0.00000 -0.00095 -0.00095 1.87564 A37 2.10622 0.00007 0.00000 0.00065 0.00065 2.10686 A38 2.13052 -0.00004 0.00000 -0.00073 -0.00073 2.12979 A39 2.04639 -0.00003 0.00000 0.00008 0.00008 2.04646 A40 2.12232 0.00002 0.00000 -0.00005 -0.00005 2.12227 A41 2.09144 0.00001 0.00000 -0.00006 -0.00006 2.09138 A42 2.06942 -0.00002 0.00000 0.00011 0.00011 2.06953 A43 2.09376 0.00000 0.00000 -0.00004 -0.00004 2.09372 A44 2.09392 0.00000 0.00000 0.00020 0.00020 2.09411 A45 2.09551 0.00000 0.00000 -0.00015 -0.00015 2.09535 A46 2.08772 0.00000 0.00000 0.00007 0.00007 2.08779 A47 2.09730 0.00000 0.00000 -0.00008 -0.00008 2.09722 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A49 2.09473 0.00001 0.00000 -0.00004 -0.00004 2.09469 A50 2.09566 0.00000 0.00000 -0.00017 -0.00017 2.09549 A51 2.09279 0.00000 0.00000 0.00021 0.00021 2.09300 A52 2.12145 0.00001 0.00000 -0.00002 -0.00002 2.12143 A53 2.08973 -0.00001 0.00000 -0.00022 -0.00022 2.08952 A54 2.07200 0.00000 0.00000 0.00024 0.00024 2.07223 A55 1.93275 -0.00015 0.00000 -0.00057 -0.00057 1.93217 A56 1.93952 0.00013 0.00000 -0.00020 -0.00020 1.93932 A57 1.96964 -0.00002 0.00000 -0.00020 -0.00020 1.96944 A58 1.85812 0.00001 0.00000 0.00004 0.00004 1.85816 A59 1.88101 0.00004 0.00000 0.00004 0.00004 1.88105 A60 1.87802 -0.00001 0.00000 0.00095 0.00095 1.87898 D1 -0.02282 0.00049 0.00000 0.00832 0.00832 -0.01450 D2 -3.10287 -0.00063 0.00000 -0.01624 -0.01624 -3.11911 D3 3.11880 0.00066 0.00000 0.01181 0.01181 3.13061 D4 0.03875 -0.00046 0.00000 -0.01275 -0.01274 0.02600 D5 2.19369 0.00007 0.00000 -0.00190 -0.00190 2.19179 D6 -2.02810 0.00007 0.00000 -0.00234 -0.00234 -2.03044 D7 0.08331 0.00014 0.00000 -0.00140 -0.00140 0.08191 D8 -0.94793 -0.00010 0.00000 -0.00532 -0.00532 -0.95325 D9 1.11347 -0.00010 0.00000 -0.00576 -0.00576 1.10770 D10 -3.05831 -0.00003 0.00000 -0.00482 -0.00482 -3.06313 D11 -0.00001 -0.00234 0.00000 0.00000 0.00000 -0.00001 D12 -2.13228 -0.00005 0.00000 0.03738 0.03739 -2.09490 D13 1.96721 -0.00020 0.00000 0.03621 0.03624 2.00345 D14 3.08124 -0.00124 0.00000 0.02409 0.02408 3.10532 D15 0.94896 0.00105 0.00000 0.06147 0.06147 1.01043 D16 -1.23474 0.00090 0.00000 0.06031 0.06033 -1.17441 D17 1.06423 -0.00060 0.00000 -0.00594 -0.00586 1.05836 D18 -3.11473 -0.00049 0.00000 -0.00539 -0.00532 -3.12005 D19 -1.01711 -0.00058 0.00000 -0.00498 -0.00491 -1.02202 D20 -1.06302 0.00063 0.00000 0.01626 0.01617 -1.04684 D21 1.04121 0.00074 0.00000 0.01681 0.01672 1.05793 D22 3.13883 0.00066 0.00000 0.01722 0.01713 -3.12723 D23 -3.06165 -0.00017 0.00000 0.00186 0.00188 -3.05978 D24 -0.95742 -0.00006 0.00000 0.00241 0.00242 -0.95500 D25 1.14019 -0.00015 0.00000 0.00282 0.00283 1.14303 D26 1.06069 -0.00050 0.00000 0.00342 0.00335 1.06405 D27 -1.04100 -0.00054 0.00000 0.00306 0.00299 -1.03801 D28 -3.12262 -0.00050 0.00000 0.00259 0.00253 -3.12009 D29 3.09781 0.00078 0.00000 0.02291 0.02299 3.12079 D30 0.99611 0.00074 0.00000 0.02255 0.02262 1.01873 D31 -1.08550 0.00078 0.00000 0.02209 0.02216 -1.06335 D32 -1.11602 -0.00025 0.00000 0.00733 0.00732 -1.10869 D33 3.06547 -0.00029 0.00000 0.00696 0.00696 3.07243 D34 0.98386 -0.00024 0.00000 0.00650 0.00650 0.99036 D35 3.12836 0.00005 0.00000 0.00142 0.00142 3.12978 D36 -1.07477 0.00007 0.00000 0.00099 0.00099 -1.07378 D37 1.02186 0.00004 0.00000 0.00202 0.00202 1.02388 D38 -1.05995 -0.00003 0.00000 0.00119 0.00119 -1.05876 D39 1.02010 -0.00001 0.00000 0.00077 0.00077 1.02087 D40 3.11674 -0.00004 0.00000 0.00179 0.00179 3.11853 D41 1.03772 -0.00003 0.00000 0.00160 0.00160 1.03933 D42 3.11777 -0.00001 0.00000 0.00118 0.00118 3.11895 D43 -1.06878 -0.00004 0.00000 0.00220 0.00220 -1.06657 D44 3.09464 0.00012 0.00000 0.00395 0.00395 3.09858 D45 -1.09227 0.00010 0.00000 0.00487 0.00487 -1.08741 D46 0.99823 0.00012 0.00000 0.00309 0.00309 1.00132 D47 0.98611 -0.00011 0.00000 0.00211 0.00211 0.98821 D48 3.08239 -0.00012 0.00000 0.00303 0.00303 3.08541 D49 -1.11030 -0.00011 0.00000 0.00125 0.00125 -1.10904 D50 -1.11399 0.00002 0.00000 0.00335 0.00335 -1.11064 D51 0.98228 0.00000 0.00000 0.00427 0.00427 0.98655 D52 3.07278 0.00002 0.00000 0.00250 0.00250 3.07528 D53 1.16782 -0.00016 0.00000 0.00573 0.00573 1.17355 D54 -1.96128 -0.00015 0.00000 0.00612 0.00612 -1.95515 D55 -3.00885 0.00011 0.00000 0.00720 0.00720 -3.00165 D56 0.14524 0.00012 0.00000 0.00760 0.00760 0.15283 D57 -0.90897 0.00006 0.00000 0.00677 0.00677 -0.90220 D58 2.24511 0.00007 0.00000 0.00717 0.00717 2.25228 D59 -3.12881 0.00001 0.00000 0.00012 0.00012 -3.12868 D60 0.01507 0.00001 0.00000 0.00029 0.00029 0.01535 D61 0.00088 0.00000 0.00000 -0.00026 -0.00026 0.00062 D62 -3.13843 0.00001 0.00000 -0.00010 -0.00010 -3.13853 D63 3.12992 -0.00001 0.00000 -0.00018 -0.00018 3.12974 D64 -0.01382 -0.00001 0.00000 -0.00029 -0.00029 -0.01411 D65 0.00041 0.00000 0.00000 0.00020 0.00020 0.00061 D66 3.13986 0.00000 0.00000 0.00009 0.00009 3.13995 D67 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00131 D68 -3.14121 0.00000 0.00000 0.00019 0.00019 -3.14102 D69 3.13801 -0.00001 0.00000 -0.00014 -0.00014 3.13787 D70 -0.00187 -0.00001 0.00000 0.00003 0.00003 -0.00184 D71 0.00048 0.00000 0.00000 0.00029 0.00029 0.00076 D72 -3.14042 0.00000 0.00000 0.00014 0.00014 -3.14028 D73 3.14036 0.00000 0.00000 0.00012 0.00012 3.14047 D74 -0.00054 0.00000 0.00000 -0.00003 -0.00003 -0.00057 D75 0.00078 0.00000 0.00000 -0.00035 -0.00035 0.00044 D76 -3.14021 0.00000 0.00000 -0.00011 -0.00011 -3.14032 D77 -3.14150 0.00000 0.00000 -0.00020 -0.00020 3.14148 D78 0.00069 0.00000 0.00000 0.00003 0.00003 0.00073 D79 -0.00124 0.00000 0.00000 0.00010 0.00010 -0.00114 D80 -3.14071 0.00000 0.00000 0.00021 0.00021 -3.14050 D81 3.13975 0.00000 0.00000 -0.00014 -0.00014 3.13961 D82 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.124635 0.001800 NO RMS Displacement 0.031729 0.001200 NO Predicted change in Energy=-1.442441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109381 0.477892 -0.158649 2 6 0 0.534605 -0.090619 0.979382 3 6 0 1.679978 0.316031 1.868072 4 1 0 2.173689 1.204548 1.450048 5 6 0 2.722497 -0.818023 1.985062 6 1 0 3.142382 -1.067298 1.002875 7 1 0 3.548595 -0.537443 2.647843 8 1 0 2.270274 -1.734096 2.385994 9 14 0 1.022787 0.884437 3.586341 10 6 0 0.100069 -0.531770 4.442310 11 1 0 -0.269280 -0.224410 5.427880 12 1 0 -0.769057 -0.841592 3.850103 13 1 0 0.732198 -1.415817 4.586339 14 6 0 -0.148983 2.350655 3.341181 15 1 0 -0.579758 2.677176 4.294830 16 1 0 0.364454 3.212685 2.898797 17 1 0 -0.971324 2.077739 2.670233 18 6 0 2.494786 1.421846 4.655227 19 6 0 3.243376 2.568085 4.324591 20 6 0 4.338619 2.971464 5.088952 21 6 0 4.714437 2.233052 6.213258 22 6 0 3.989723 1.093539 6.563726 23 6 0 2.895581 0.696502 5.791748 24 1 0 2.344981 -0.194394 6.084576 25 1 0 4.275291 0.513996 7.438283 26 1 0 5.566535 2.545085 6.811867 27 1 0 4.897785 3.861268 4.809988 28 1 0 2.968090 3.162423 3.454751 29 6 0 0.661349 1.696040 -0.845647 30 1 0 0.915705 1.470997 -1.890271 31 1 0 -0.081319 2.505530 -0.873359 32 1 0 1.560073 2.086810 -0.359863 33 1 0 -0.742066 0.015629 -0.659938 34 1 0 0.009134 -0.991325 1.304930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341319 0.000000 3 C 2.569158 1.505661 0.000000 4 H 2.716120 2.141398 1.099071 0.000000 5 C 3.619844 2.515429 1.544867 2.162921 0.000000 6 H 3.596644 2.784772 2.191071 2.509903 1.096874 7 H 4.553624 3.473838 2.197314 2.521827 1.095647 8 H 4.004692 2.773467 2.195385 3.085604 1.097470 9 Si 3.876151 2.825826 1.925470 2.447610 2.889893 10 C 4.710449 3.517855 3.137130 4.033402 3.605154 11 H 5.643219 4.522529 4.094377 4.881923 4.599577 12 H 4.310776 3.241070 3.356533 4.313550 3.958521 13 H 5.146742 3.847769 3.359548 4.333651 3.329458 14 C 3.977789 3.464853 3.107224 3.206985 4.486088 15 H 5.014504 4.460347 4.070697 4.224085 5.334449 16 H 4.110003 3.824254 3.344189 3.066728 4.758350 17 H 3.424910 3.135056 3.282755 3.484598 4.743334 18 C 5.454779 4.431896 3.107245 3.228544 3.492657 19 C 5.855790 5.059306 3.681093 3.356555 4.148547 20 C 7.186214 6.382432 4.949117 4.588086 5.158120 21 C 8.055329 7.089704 5.635917 5.495579 5.581624 22 C 7.786296 6.672704 5.290426 5.427707 5.120947 23 C 6.574034 5.417807 4.125249 4.430530 4.100561 24 H 6.665414 5.417678 4.299031 4.844092 4.163826 25 H 8.664265 7.488371 6.148341 6.383773 5.824351 26 H 9.090760 8.141569 6.671965 6.485179 6.534302 27 H 7.685272 7.023411 5.619418 5.076225 5.882844 28 H 5.332502 4.757267 3.504102 2.912590 4.250207 29 C 1.503502 2.557137 3.210343 2.792661 4.310657 30 H 2.152888 3.289193 4.005396 3.579281 4.849981 31 H 2.158354 3.248385 3.925751 3.489389 5.203649 32 H 2.175686 2.754335 2.848460 2.104920 3.909982 33 H 1.090844 2.080516 3.513883 3.790409 4.437814 34 H 2.076226 1.092415 2.195001 3.086781 2.802669 6 7 8 9 10 6 H 0.000000 7 H 1.775296 0.000000 8 H 1.765845 1.770493 0.000000 9 Si 3.869916 3.046674 3.139072 0.000000 10 C 4.623004 3.887476 3.222393 1.894659 0.000000 11 H 5.650714 4.733155 4.240467 2.508036 1.096466 12 H 4.843244 4.492221 3.489659 2.501889 1.096394 13 H 4.332628 3.530070 2.703423 2.524996 1.096298 14 C 5.289911 4.742774 4.842559 1.892867 3.095624 15 H 6.221928 5.485403 5.587993 2.506796 3.283482 16 H 5.443313 4.925971 5.325952 2.515325 4.058728 17 H 5.440030 5.222006 5.011870 2.497941 3.331318 18 C 4.467090 2.996484 3.893558 1.896867 3.097840 19 C 4.925445 3.542449 4.818075 2.882829 4.416258 20 C 5.868442 4.346904 5.807437 4.196220 5.536795 21 C 6.364885 4.663369 6.029938 4.727339 5.663293 22 C 6.025801 4.264837 5.329679 4.208474 4.719263 23 C 5.109325 3.439939 4.230600 2.899395 3.338341 24 H 5.217422 3.657526 4.006965 3.025434 2.801872 25 H 6.722980 4.958016 5.882146 5.055043 5.244231 26 H 7.257425 5.559960 6.983200 5.814414 6.705527 27 H 6.470419 5.083684 6.639854 5.037306 6.515524 28 H 4.892097 3.831070 5.060147 2.998457 4.779946 29 C 4.148325 5.052634 4.979757 4.520161 5.765472 30 H 4.446495 5.617866 5.513068 5.508975 6.691630 31 H 5.165037 5.902104 5.841901 4.871953 6.124903 32 H 3.782744 4.459509 4.758512 4.160157 5.661222 33 H 4.361950 5.445831 4.627464 4.679788 5.200170 34 H 3.148691 3.812769 2.614032 3.122629 3.172162 11 12 13 14 15 11 H 0.000000 12 H 1.766372 0.000000 13 H 1.769350 1.767921 0.000000 14 C 3.316587 3.291494 4.063645 0.000000 15 H 3.130400 3.551808 4.307993 1.096189 0.000000 16 H 4.314105 4.315900 4.940249 1.096547 1.768394 17 H 3.660243 3.155233 4.333403 1.095856 1.775378 18 C 3.308657 4.052659 3.341226 3.094982 3.340443 19 C 4.621042 5.286838 4.716567 3.538710 3.824806 20 C 5.617937 6.493265 5.701502 4.855787 4.990758 21 C 5.611895 6.716148 5.640863 5.649381 5.648550 22 C 4.600678 5.809860 4.562718 5.393888 5.341905 23 C 3.316145 4.423266 3.255015 4.243921 4.271044 24 H 2.695647 3.887026 2.517470 4.497038 4.472495 25 H 5.023951 6.337042 4.940776 6.303472 6.175123 26 H 6.606229 7.770544 6.634194 6.689590 6.643030 27 H 6.616126 7.426397 6.726794 5.468932 5.627694 28 H 5.083743 5.491330 5.219194 3.223043 3.678101 29 C 6.626564 5.525912 6.260603 4.314474 5.378428 30 H 7.604862 6.413921 7.093225 5.410679 6.476632 31 H 6.869754 5.829863 6.771047 4.217928 5.195006 32 H 6.495094 5.632424 6.117081 4.085121 5.156897 33 H 6.110865 4.590863 5.634351 4.670444 5.626714 34 H 4.202902 2.665691 3.386836 3.916650 4.769088 16 17 18 19 20 16 H 0.000000 17 H 1.767667 0.000000 18 C 3.290968 4.047754 0.000000 19 C 3.276674 4.554233 1.408394 0.000000 20 C 4.544112 5.902918 2.447275 1.395177 0.000000 21 C 5.555870 6.701122 2.830613 2.417298 1.396623 22 C 5.573604 6.382784 2.446424 2.782992 2.413149 23 C 4.594230 5.157967 1.406570 2.403401 2.784194 24 H 5.067531 5.274297 2.162802 3.396462 3.871501 25 H 6.571492 7.259929 3.426338 3.870298 3.400370 26 H 6.543658 7.753396 3.917704 3.403548 2.158243 27 H 4.962299 6.496613 3.427702 2.155227 1.087309 28 H 2.662805 4.160648 2.166742 1.088873 2.141361 29 C 4.050829 3.895219 5.804851 5.844544 7.097076 30 H 5.125673 4.972646 6.733458 6.726527 7.916899 31 H 3.863669 3.678609 6.194833 6.170592 7.436538 32 H 3.649105 3.948359 5.144609 5.000925 6.180009 33 H 4.910208 3.923633 6.380097 6.873450 8.221925 34 H 4.510029 3.499215 4.819372 5.678739 6.983334 21 22 23 24 25 21 C 0.000000 22 C 1.395180 0.000000 23 C 2.418035 1.396688 0.000000 24 H 3.394610 2.143253 1.087476 0.000000 25 H 2.156082 1.087322 2.155919 2.461795 0.000000 26 H 1.087092 2.157521 3.404688 4.290934 2.486973 27 H 2.157284 3.400074 3.871489 4.958809 4.301124 28 H 3.394529 3.871659 3.398174 4.309579 4.958979 29 C 8.157454 8.144931 7.074311 7.378099 9.114895 30 H 8.982109 9.003451 7.970769 8.271308 9.961154 31 H 8.561172 8.595193 7.520517 7.847891 9.593209 32 H 7.292279 7.404450 6.446616 6.881189 8.405786 33 H 9.051586 8.702473 7.437762 7.420406 9.539571 34 H 7.525169 6.917130 5.595701 5.379247 7.621293 26 27 28 29 30 26 H 0.000000 27 H 2.487385 0.000000 28 H 4.289901 2.459426 0.000000 29 C 9.133414 7.390657 5.095562 0.000000 30 H 9.925275 8.152535 5.970131 1.098445 0.000000 31 H 9.537428 7.676584 5.335067 1.098907 1.760234 32 H 8.227726 6.404404 4.206036 1.093797 1.771040 33 H 10.100716 8.747397 6.371674 2.197236 2.525870 34 H 8.585875 7.728648 5.534507 3.503184 4.134514 31 32 33 34 31 H 0.000000 32 H 1.770077 0.000000 33 H 2.584907 3.111219 0.000000 34 H 4.120816 3.827775 2.332158 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0470149 0.3335756 0.3150275 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.6776890140 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.003281 0.004179 0.002787 Rot= 1.000000 -0.000227 -0.000077 -0.000163 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) = -796.941676274 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 -0.000733197 0.000769154 0.000657164 2 6 0.001515713 -0.001487029 -0.001243758 3 6 -0.001535629 0.001399333 0.001307252 4 1 0.000848800 -0.000844185 -0.000732104 5 6 0.000000969 0.000061950 -0.000021534 6 1 0.000026638 0.000010876 -0.000005640 7 1 0.000023669 -0.000008514 -0.000010689 8 1 0.000015029 0.000037182 0.000007418 9 14 0.000098928 -0.000008074 0.000089091 10 6 -0.000125201 -0.000116116 0.000053724 11 1 0.000032193 0.000021617 -0.000002633 12 1 0.000053779 0.000008818 -0.000023664 13 1 0.000029542 0.000002680 -0.000026672 14 6 0.000007934 0.000029732 -0.000055807 15 1 0.000007523 -0.000022691 0.000010401 16 1 -0.000008577 -0.000004191 0.000003936 17 1 0.000006325 -0.000003089 0.000019956 18 6 -0.000068053 -0.000042347 -0.000041186 19 6 0.000018714 0.000029681 -0.000000890 20 6 -0.000025329 -0.000008840 0.000014899 21 6 0.000006620 -0.000019420 0.000011072 22 6 0.000048515 0.000049718 0.000036318 23 6 -0.000052739 0.000016352 -0.000042794 24 1 0.000017963 -0.000000607 0.000022552 25 1 -0.000009964 -0.000013692 -0.000002063 26 1 -0.000009940 -0.000000423 0.000004805 27 1 -0.000023444 0.000010361 -0.000012089 28 1 -0.000016353 0.000015546 0.000004819 29 6 -0.000076180 -0.000025295 -0.000023159 30 1 0.000014782 0.000028360 0.000012185 31 1 0.000009477 0.000020577 -0.000004805 32 1 -0.000022655 0.000014867 -0.000001592 33 1 0.000002310 0.000020292 0.000005795 34 1 -0.000078163 0.000057419 -0.000010306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535629 RMS 0.000392629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059478 RMS 0.000129380 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= -1.46D-04 DEPred=-1.44D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.3487D-01 3.7915D-01 Trust test= 1.01D+00 RLast= 1.26D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00105 0.00139 0.00149 0.00212 Eigenvalues --- 0.00309 0.01168 0.01244 0.01851 0.02046 Eigenvalues --- 0.02053 0.02148 0.02197 0.02316 0.02424 Eigenvalues --- 0.02444 0.02516 0.02565 0.02812 0.03071 Eigenvalues --- 0.03169 0.03511 0.03587 0.03970 0.04402 Eigenvalues --- 0.04721 0.04980 0.05174 0.05396 0.05449 Eigenvalues --- 0.06806 0.06885 0.08148 0.08274 0.10992 Eigenvalues --- 0.11741 0.12140 0.12586 0.12868 0.13164 Eigenvalues --- 0.13312 0.13633 0.14003 0.14202 0.14340 Eigenvalues --- 0.14410 0.14727 0.15389 0.15606 0.15854 Eigenvalues --- 0.15971 0.16024 0.16428 0.16688 0.16721 Eigenvalues --- 0.17034 0.18520 0.18994 0.19672 0.19865 Eigenvalues --- 0.20134 0.21676 0.21709 0.21964 0.23232 Eigenvalues --- 0.27711 0.31631 0.32625 0.33474 0.33776 Eigenvalues --- 0.33822 0.33967 0.34009 0.34048 0.34105 Eigenvalues --- 0.34192 0.34311 0.34363 0.34449 0.34586 Eigenvalues --- 0.34738 0.34824 0.35085 0.35127 0.35137 Eigenvalues --- 0.35149 0.35180 0.35324 0.35498 0.41548 Eigenvalues --- 0.41737 0.45570 0.45842 0.46763 0.60581 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.28122095D-06 EMin= 5.37608574D-04 Quartic linear search produced a step of 0.03119. Iteration 1 RMS(Cart)= 0.00299510 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53472 0.00005 -0.00001 0.00008 0.00007 2.53479 R2 2.84121 0.00001 0.00000 -0.00003 -0.00004 2.84117 R3 2.06140 -0.00001 0.00000 -0.00001 -0.00001 2.06139 R4 2.84529 0.00005 0.00001 0.00015 0.00017 2.84545 R5 2.06437 -0.00001 0.00000 -0.00003 -0.00003 2.06433 R6 2.07694 -0.00003 0.00000 -0.00007 -0.00007 2.07687 R7 2.91937 -0.00003 0.00000 -0.00002 -0.00002 2.91935 R8 3.63861 0.00003 -0.00002 0.00001 -0.00001 3.63860 R9 2.07279 0.00001 0.00000 0.00002 0.00002 2.07281 R10 2.07047 0.00001 0.00001 0.00004 0.00005 2.07052 R11 2.07392 -0.00003 0.00000 -0.00006 -0.00006 2.07385 R12 3.58039 0.00006 0.00000 0.00021 0.00021 3.58060 R13 3.57700 0.00000 0.00000 0.00011 0.00011 3.57711 R14 3.58456 -0.00007 0.00001 -0.00041 -0.00040 3.58416 R15 2.07202 0.00000 0.00000 -0.00004 -0.00004 2.07198 R16 2.07188 -0.00003 0.00001 -0.00010 -0.00010 2.07179 R17 2.07170 0.00000 0.00000 0.00002 0.00002 2.07172 R18 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 R19 2.07217 0.00000 0.00000 -0.00002 -0.00001 2.07216 R20 2.07087 -0.00002 0.00000 -0.00007 -0.00007 2.07080 R21 2.66148 0.00002 0.00000 0.00010 0.00009 2.66157 R22 2.65803 -0.00001 0.00000 -0.00007 -0.00007 2.65796 R23 2.63650 -0.00002 0.00000 -0.00008 -0.00008 2.63642 R24 2.05767 0.00001 0.00000 0.00003 0.00003 2.05770 R25 2.63924 0.00002 0.00000 0.00007 0.00007 2.63931 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63651 -0.00002 0.00000 -0.00008 -0.00007 2.63643 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63936 0.00005 0.00000 0.00013 0.00012 2.63948 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05503 0.00000 0.00000 0.00001 0.00001 2.05504 R32 2.07576 -0.00001 0.00000 0.00000 0.00000 2.07576 R33 2.07663 0.00001 0.00000 -0.00003 -0.00003 2.07660 R34 2.06698 -0.00001 -0.00001 -0.00005 -0.00005 2.06692 A1 2.23280 0.00008 0.00000 0.00048 0.00048 2.23328 A2 2.04624 -0.00003 0.00000 -0.00013 -0.00013 2.04611 A3 2.00415 -0.00005 0.00000 -0.00035 -0.00035 2.00379 A4 2.24909 -0.00001 -0.00002 -0.00003 -0.00005 2.24904 A5 2.03735 -0.00004 0.00003 -0.00034 -0.00032 2.03704 A6 1.99622 0.00007 0.00002 0.00040 0.00041 1.99663 A7 1.91300 -0.00002 0.00003 -0.00045 -0.00043 1.91257 A8 1.93883 -0.00006 -0.00030 0.00049 0.00019 1.93903 A9 1.92496 0.00011 0.00036 0.00000 0.00036 1.92532 A10 1.89559 -0.00040 -0.00079 -0.00022 -0.00101 1.89458 A11 1.82770 0.00040 0.00077 -0.00002 0.00074 1.82844 A12 1.96000 -0.00002 -0.00001 0.00014 0.00013 1.96013 A13 1.93622 0.00001 -0.00002 0.00008 0.00007 1.93628 A14 1.94618 0.00003 0.00001 -0.00004 -0.00004 1.94614 A15 1.94158 -0.00002 -0.00002 0.00015 0.00013 1.94171 A16 1.88730 -0.00002 0.00002 -0.00018 -0.00016 1.88714 A17 1.87043 0.00001 -0.00001 0.00011 0.00010 1.87053 A18 1.87911 -0.00001 0.00002 -0.00012 -0.00011 1.87900 A19 1.92701 -0.00002 0.00007 -0.00033 -0.00026 1.92675 A20 1.90115 -0.00003 -0.00004 -0.00021 -0.00025 1.90090 A21 1.89825 0.00004 -0.00002 0.00054 0.00052 1.89877 A22 1.91349 0.00004 -0.00001 0.00053 0.00053 1.91402 A23 1.91253 0.00001 -0.00005 0.00037 0.00032 1.91285 A24 1.91125 -0.00005 0.00004 -0.00091 -0.00087 1.91038 A25 1.93972 -0.00004 -0.00002 0.00007 0.00005 1.93976 A26 1.93185 -0.00004 0.00006 -0.00036 -0.00030 1.93155 A27 1.96200 -0.00003 0.00001 -0.00046 -0.00045 1.96155 A28 1.87307 0.00005 -0.00003 0.00043 0.00040 1.87347 A29 1.87778 0.00004 -0.00001 0.00025 0.00024 1.87802 A30 1.87567 0.00003 -0.00001 0.00013 0.00012 1.87578 A31 1.94048 -0.00003 0.00004 -0.00038 -0.00034 1.94014 A32 1.95124 0.00001 -0.00002 -0.00021 -0.00023 1.95101 A33 1.92936 0.00001 -0.00001 0.00045 0.00044 1.92980 A34 1.87634 0.00001 0.00001 0.00001 0.00002 1.87636 A35 1.88803 0.00001 0.00000 0.00003 0.00004 1.88806 A36 1.87564 0.00000 -0.00003 0.00012 0.00009 1.87572 A37 2.10686 -0.00003 0.00002 -0.00036 -0.00034 2.10652 A38 2.12979 0.00005 -0.00002 0.00043 0.00040 2.13019 A39 2.04646 -0.00001 0.00000 -0.00005 -0.00005 2.04642 A40 2.12227 0.00000 0.00000 0.00000 0.00000 2.12227 A41 2.09138 0.00000 0.00000 -0.00003 -0.00003 2.09135 A42 2.06953 0.00000 0.00000 0.00003 0.00004 2.06956 A43 2.09372 0.00002 0.00000 0.00007 0.00006 2.09378 A44 2.09411 -0.00003 0.00001 -0.00016 -0.00015 2.09396 A45 2.09535 0.00001 0.00000 0.00009 0.00009 2.09544 A46 2.08779 -0.00001 0.00000 -0.00006 -0.00005 2.08774 A47 2.09722 0.00001 0.00000 0.00004 0.00004 2.09726 A48 2.09817 0.00000 0.00000 0.00001 0.00001 2.09818 A49 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A50 2.09549 0.00002 -0.00001 0.00013 0.00013 2.09562 A51 2.09300 -0.00002 0.00001 -0.00014 -0.00013 2.09287 A52 2.12143 0.00001 0.00000 0.00004 0.00004 2.12147 A53 2.08952 0.00003 -0.00001 0.00017 0.00016 2.08968 A54 2.07223 -0.00003 0.00001 -0.00021 -0.00020 2.07203 A55 1.93217 0.00003 -0.00002 0.00037 0.00035 1.93253 A56 1.93932 0.00003 -0.00001 -0.00010 -0.00011 1.93921 A57 1.96944 0.00000 -0.00001 -0.00003 -0.00004 1.96940 A58 1.85816 -0.00002 0.00000 0.00001 0.00001 1.85817 A59 1.88105 -0.00002 0.00000 -0.00009 -0.00009 1.88096 A60 1.87898 -0.00002 0.00003 -0.00017 -0.00014 1.87884 D1 -0.01450 0.00024 0.00026 -0.00069 -0.00043 -0.01493 D2 -3.11911 -0.00032 -0.00051 -0.00150 -0.00201 -3.12111 D3 3.13061 0.00027 0.00037 0.00016 0.00053 3.13114 D4 0.02600 -0.00029 -0.00040 -0.00065 -0.00105 0.02495 D5 2.19179 0.00000 -0.00006 -0.00332 -0.00338 2.18841 D6 -2.03044 0.00002 -0.00007 -0.00314 -0.00321 -2.03365 D7 0.08191 0.00000 -0.00004 -0.00345 -0.00349 0.07842 D8 -0.95325 -0.00002 -0.00017 -0.00415 -0.00431 -0.95757 D9 1.10770 -0.00001 -0.00018 -0.00397 -0.00415 1.10356 D10 -3.06313 -0.00002 -0.00015 -0.00428 -0.00443 -3.06756 D11 -0.00001 -0.00106 0.00000 0.00000 0.00000 0.00000 D12 -2.09490 -0.00051 0.00117 0.00026 0.00142 -2.09348 D13 2.00345 -0.00052 0.00113 -0.00028 0.00085 2.00430 D14 3.10532 -0.00052 0.00075 0.00079 0.00154 3.10686 D15 1.01043 0.00003 0.00192 0.00104 0.00296 1.01339 D16 -1.17441 0.00002 0.00188 0.00051 0.00239 -1.17202 D17 1.05836 -0.00013 -0.00018 -0.00096 -0.00114 1.05722 D18 -3.12005 -0.00014 -0.00017 -0.00116 -0.00133 -3.12137 D19 -1.02202 -0.00014 -0.00015 -0.00125 -0.00140 -1.02342 D20 -1.04684 0.00019 0.00050 -0.00057 -0.00007 -1.04691 D21 1.05793 0.00018 0.00052 -0.00077 -0.00025 1.05768 D22 -3.12723 0.00018 0.00053 -0.00086 -0.00033 -3.12755 D23 -3.05978 -0.00005 0.00006 -0.00048 -0.00043 -3.06020 D24 -0.95500 -0.00005 0.00008 -0.00069 -0.00061 -0.95561 D25 1.14303 -0.00006 0.00009 -0.00077 -0.00068 1.14234 D26 1.06405 -0.00009 0.00010 0.00162 0.00172 1.06577 D27 -1.03801 -0.00011 0.00009 0.00130 0.00139 -1.03662 D28 -3.12009 -0.00006 0.00008 0.00220 0.00228 -3.11781 D29 3.12079 0.00017 0.00072 0.00108 0.00180 3.12259 D30 1.01873 0.00015 0.00071 0.00076 0.00147 1.02020 D31 -1.06335 0.00020 0.00069 0.00167 0.00236 -1.06098 D32 -1.10869 -0.00008 0.00023 0.00087 0.00110 -1.10759 D33 3.07243 -0.00010 0.00022 0.00056 0.00077 3.07321 D34 0.99036 -0.00005 0.00020 0.00146 0.00167 0.99202 D35 3.12978 0.00002 0.00004 0.00116 0.00120 3.13099 D36 -1.07378 0.00003 0.00003 0.00151 0.00154 -1.07224 D37 1.02388 0.00002 0.00006 0.00111 0.00117 1.02506 D38 -1.05876 0.00000 0.00004 0.00103 0.00106 -1.05769 D39 1.02087 0.00001 0.00002 0.00137 0.00140 1.02227 D40 3.11853 0.00000 0.00006 0.00098 0.00103 3.11956 D41 1.03933 -0.00003 0.00005 0.00047 0.00052 1.03984 D42 3.11895 -0.00001 0.00004 0.00081 0.00085 3.11980 D43 -1.06657 -0.00003 0.00007 0.00042 0.00049 -1.06609 D44 3.09858 -0.00001 0.00012 0.00164 0.00177 3.10035 D45 -1.08741 -0.00001 0.00015 0.00125 0.00140 -1.08601 D46 1.00132 0.00000 0.00010 0.00156 0.00165 1.00297 D47 0.98821 0.00001 0.00007 0.00186 0.00192 0.99014 D48 3.08541 0.00001 0.00009 0.00146 0.00155 3.08697 D49 -1.10904 0.00002 0.00004 0.00177 0.00181 -1.10724 D50 -1.11064 0.00000 0.00010 0.00164 0.00174 -1.10890 D51 0.98655 0.00000 0.00013 0.00124 0.00137 0.98793 D52 3.07528 0.00001 0.00008 0.00155 0.00163 3.07691 D53 1.17355 -0.00001 0.00018 -0.00252 -0.00234 1.17121 D54 -1.95515 -0.00002 0.00019 -0.00378 -0.00359 -1.95875 D55 -3.00165 0.00000 0.00022 -0.00237 -0.00214 -3.00379 D56 0.15283 -0.00002 0.00024 -0.00363 -0.00340 0.14944 D57 -0.90220 0.00003 0.00021 -0.00205 -0.00184 -0.90404 D58 2.25228 0.00001 0.00022 -0.00331 -0.00309 2.24919 D59 -3.12868 -0.00001 0.00000 -0.00097 -0.00097 -3.12965 D60 0.01535 0.00000 0.00001 -0.00086 -0.00085 0.01451 D61 0.00062 0.00001 -0.00001 0.00024 0.00023 0.00085 D62 -3.13853 0.00001 0.00000 0.00035 0.00035 -3.13818 D63 3.12974 0.00001 -0.00001 0.00103 0.00103 3.13076 D64 -0.01411 0.00000 -0.00001 0.00099 0.00098 -0.01313 D65 0.00061 -0.00001 0.00001 -0.00019 -0.00018 0.00042 D66 3.13995 -0.00001 0.00000 -0.00024 -0.00023 3.13971 D67 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00132 D68 -3.14102 0.00000 0.00001 -0.00007 -0.00006 -3.14109 D69 3.13787 -0.00001 0.00000 -0.00013 -0.00013 3.13773 D70 -0.00184 -0.00001 0.00000 -0.00019 -0.00019 -0.00203 D71 0.00076 -0.00001 0.00001 -0.00026 -0.00025 0.00051 D72 -3.14028 0.00000 0.00000 -0.00003 -0.00002 -3.14030 D73 3.14047 -0.00001 0.00000 -0.00021 -0.00020 3.14027 D74 -0.00057 0.00000 0.00000 0.00003 0.00003 -0.00054 D75 0.00044 0.00001 -0.00001 0.00031 0.00030 0.00074 D76 -3.14032 0.00000 0.00000 0.00012 0.00012 -3.14020 D77 3.14148 0.00000 -0.00001 0.00007 0.00007 3.14155 D78 0.00073 0.00000 0.00000 -0.00012 -0.00011 0.00061 D79 -0.00114 0.00000 0.00000 -0.00008 -0.00008 -0.00122 D80 -3.14050 0.00000 0.00001 -0.00003 -0.00003 -3.14053 D81 3.13961 0.00000 0.00000 0.00011 0.00011 3.13972 D82 0.00025 0.00000 0.00000 0.00016 0.00015 0.00041 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010265 0.001800 NO RMS Displacement 0.002995 0.001200 NO Predicted change in Energy=-7.680748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109486 0.480391 -0.159235 2 6 0 0.533312 -0.089366 0.978739 3 6 0 1.679200 0.314944 1.867981 4 1 0 2.174287 1.202713 1.450092 5 6 0 2.720827 -0.820075 1.983417 6 1 0 3.139711 -1.069180 1.000751 7 1 0 3.547825 -0.540488 2.645540 8 1 0 2.268352 -1.735954 2.384411 9 14 0 1.023257 0.882543 3.586989 10 6 0 0.101437 -0.534529 4.442743 11 1 0 -0.268375 -0.227567 5.428243 12 1 0 -0.767012 -0.844996 3.849975 13 1 0 0.734613 -1.417864 4.586617 14 6 0 -0.148425 2.349092 3.342915 15 1 0 -0.577077 2.676240 4.297301 16 1 0 0.364820 3.210567 2.899247 17 1 0 -0.972231 2.076483 2.673700 18 6 0 2.495125 1.420819 4.655239 19 6 0 3.244094 2.566291 4.322595 20 6 0 4.338713 2.971309 5.086907 21 6 0 4.713628 2.235469 6.213244 22 6 0 3.988376 1.097020 6.565892 23 6 0 2.894811 0.698251 5.793871 24 1 0 2.343905 -0.191841 6.088583 25 1 0 4.273020 0.519428 7.442044 26 1 0 5.565275 2.548799 6.811804 27 1 0 4.898112 3.860425 4.806217 28 1 0 2.969457 3.158723 3.451231 29 6 0 0.663063 1.698033 -0.845791 30 1 0 0.920725 1.472404 -1.889477 31 1 0 -0.079811 2.507208 -0.876317 32 1 0 1.560107 2.089632 -0.357642 33 1 0 -0.742945 0.020072 -0.660629 34 1 0 0.004923 -0.988351 1.304264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.569237 1.505748 0.000000 4 H 2.715711 2.141130 1.099034 0.000000 5 C 3.619567 2.515658 1.544856 2.162131 0.000000 6 H 3.595691 2.784571 2.191114 2.509073 1.096882 7 H 4.553145 3.474050 2.197298 2.520804 1.095673 8 H 4.005374 2.774442 2.195446 3.085055 1.097436 9 Si 3.876970 2.826239 1.925466 2.448205 2.890000 10 C 4.712571 3.519093 3.136931 4.033692 3.604307 11 H 5.644811 4.523261 4.094243 4.882416 4.599263 12 H 4.312616 3.241268 3.355251 4.313210 3.955968 13 H 5.149491 3.849963 3.359441 4.333344 3.328521 14 C 3.977891 3.464126 3.106992 3.208107 4.486029 15 H 5.015360 4.460314 4.070393 4.224675 5.334271 16 H 4.107721 3.821819 3.343014 3.066871 4.757687 17 H 3.426827 3.135356 3.283640 3.487301 4.743966 18 C 5.454799 4.432383 3.107651 3.228540 3.494450 19 C 5.853508 5.057888 3.680025 3.354863 4.148860 20 C 7.184221 6.381681 4.948815 4.586839 5.159825 21 C 8.055241 7.090836 5.637152 5.495676 5.585610 22 C 7.788026 6.675422 5.292854 5.428950 5.126501 23 C 6.576091 5.420564 4.127620 4.431936 4.105502 24 H 6.669314 5.422108 4.302574 4.846560 4.170028 25 H 8.666948 7.492020 6.151414 6.385534 5.830967 26 H 9.090618 8.142802 6.673311 6.485269 6.538618 27 H 7.681880 7.021532 5.618279 5.074075 5.883524 28 H 5.328073 4.753746 3.501218 2.909094 4.248191 29 C 1.503482 2.557448 3.210924 2.792888 4.310415 30 H 2.153122 3.288749 4.004184 3.577271 4.847177 31 H 2.158247 3.249515 3.928271 3.492112 5.205042 32 H 2.175620 2.754678 2.849053 2.105171 3.910782 33 H 1.090838 2.080465 3.513916 3.789990 4.437853 34 H 2.076045 1.092399 2.195349 3.086772 2.804585 6 7 8 9 10 6 H 0.000000 7 H 1.775219 0.000000 8 H 1.765891 1.770417 0.000000 9 Si 3.870043 3.047095 3.138947 0.000000 10 C 4.622150 3.886845 3.221129 1.894772 0.000000 11 H 5.650314 4.733364 4.239709 2.508161 1.096447 12 H 4.840539 4.490123 3.486419 2.501722 1.096343 13 H 4.331802 3.528701 2.702452 2.524767 1.096309 14 C 5.289816 4.743233 4.842225 1.892927 3.096340 15 H 6.221730 5.485478 5.587761 2.506583 3.284900 16 H 5.442476 4.926084 5.325088 2.515198 4.059248 17 H 5.440774 5.223049 5.011960 2.498311 3.331615 18 C 4.468878 2.998965 3.895292 1.896654 3.098109 19 C 4.925667 3.543564 4.818500 2.882402 4.416539 20 C 5.870250 4.349540 5.809321 4.195825 5.537179 21 C 6.369302 4.668356 6.034197 4.727205 5.663909 22 C 6.031870 4.271379 5.335635 4.208538 4.719958 23 C 5.114469 3.445706 4.235826 2.899484 3.338896 24 H 5.223894 3.664086 4.013836 3.025952 2.802657 25 H 6.730403 4.965459 5.889405 5.055123 5.244877 26 H 7.262333 5.565210 6.987891 5.814273 6.706183 27 H 6.471056 5.085257 6.640801 5.036745 6.515813 28 H 4.889684 3.829858 5.058410 2.997853 4.780036 29 C 4.147405 5.051952 4.980304 4.521538 5.767872 30 H 4.442630 5.614246 5.511422 5.509095 6.692983 31 H 5.165197 5.903530 5.843855 4.876207 6.130042 32 H 3.783976 4.459558 4.759787 4.159974 5.661946 33 H 4.361384 5.445703 4.628586 4.680340 5.202400 34 H 3.150483 3.814675 2.617009 3.122192 3.172589 11 12 13 14 15 11 H 0.000000 12 H 1.766575 0.000000 13 H 1.769499 1.767964 0.000000 14 C 3.316949 3.292712 4.064051 0.000000 15 H 3.131521 3.554614 4.308819 1.096185 0.000000 16 H 4.314803 4.316540 4.940278 1.096541 1.768398 17 H 3.659448 3.156069 4.333939 1.095820 1.775369 18 C 3.309327 4.052641 3.340993 3.093904 3.338057 19 C 4.622288 5.286702 4.716004 3.537815 3.822836 20 C 5.619127 6.493274 5.701287 4.854180 4.987537 21 C 5.612765 6.716526 5.641393 5.647235 5.644172 22 C 4.600947 5.810451 4.563896 5.391510 5.337021 23 C 3.316108 4.423719 3.256050 4.241903 4.266868 24 H 2.694686 3.887902 2.519693 4.495191 4.468413 25 H 5.023711 6.337707 4.942357 6.300770 6.169658 26 H 6.607112 7.770980 6.634846 6.687260 6.638332 27 H 6.617491 7.426238 6.726313 5.467441 5.624853 28 H 5.085184 5.490898 5.218120 3.223108 3.677843 29 C 6.628651 5.528320 6.262986 4.315976 5.380171 30 H 7.606108 6.415614 7.094228 5.411985 6.478337 31 H 6.874738 5.835010 6.775922 4.222751 5.200208 32 H 6.495323 5.633077 6.117979 4.084180 5.155595 33 H 6.112356 4.592871 5.637768 4.669706 5.627061 34 H 4.202461 2.664034 3.389803 3.913839 4.767202 16 17 18 19 20 16 H 0.000000 17 H 1.767690 0.000000 18 C 3.290123 4.047092 0.000000 19 C 3.275856 4.553699 1.408443 0.000000 20 C 4.542568 5.901729 2.447279 1.395135 0.000000 21 C 5.553875 6.699451 2.830688 2.417339 1.396660 22 C 5.571492 6.380919 2.446475 2.783000 2.413109 23 C 4.592542 5.156453 1.406534 2.403378 2.784142 24 H 5.066066 5.272900 2.162872 3.396520 3.871451 25 H 6.569114 7.257698 3.426324 3.870310 3.400398 26 H 6.541466 7.751515 3.917772 3.403579 2.158296 27 H 4.960805 6.495460 3.427655 2.155098 1.087309 28 H 2.662989 4.160854 2.166780 1.088888 2.141359 29 C 4.049941 3.899260 5.804708 5.841902 7.094261 30 H 5.124658 4.977025 6.731619 6.721939 7.911971 31 H 3.866173 3.685723 6.197471 6.170942 7.436315 32 H 3.645893 3.949930 5.143009 4.996763 6.175850 33 H 4.907048 3.924175 6.380097 6.871116 8.219928 34 H 4.506041 3.496197 4.820190 5.677854 6.983482 21 22 23 24 25 21 C 0.000000 22 C 1.395140 0.000000 23 C 2.418059 1.396752 0.000000 24 H 3.394549 2.143192 1.087482 0.000000 25 H 2.156126 1.087326 2.155902 2.461554 0.000000 26 H 1.087084 2.157487 3.404717 4.290849 2.487061 27 H 2.157370 3.400071 3.871437 4.958760 4.301230 28 H 3.394591 3.871682 3.398155 4.309666 4.959006 29 C 8.156341 8.145672 7.075690 7.381219 9.116420 30 H 8.979002 9.002480 7.970581 8.273124 9.961090 31 H 8.562288 8.597979 7.524102 7.852967 9.596538 32 H 7.289891 7.403856 6.446587 6.882824 8.405982 33 H 9.051647 8.704471 7.440011 7.424649 9.542671 34 H 7.527483 6.921083 5.599343 5.384697 7.626427 26 27 28 29 30 26 H 0.000000 27 H 2.487539 0.000000 28 H 4.289956 2.459284 0.000000 29 C 9.132046 7.386256 5.090921 0.000000 30 H 9.921832 8.145831 5.963567 1.098443 0.000000 31 H 9.538130 7.674771 5.333871 1.098890 1.760223 32 H 8.225154 6.398705 4.199612 1.093768 1.770959 33 H 10.100760 8.743926 6.367139 2.196974 2.527278 34 H 8.588477 7.727716 5.531379 3.503219 4.134488 31 32 33 34 31 H 0.000000 32 H 1.769951 0.000000 33 H 2.583043 3.111097 0.000000 34 H 4.120806 3.828121 2.331744 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0466648 0.3336149 0.3149342 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.6396534418 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= 0.000125 -0.000378 0.000053 Rot= 1.000000 -0.000017 -0.000005 -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) = -796.941677141 A.U. after 8 cycles NFock= 8 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 -0.000788827 0.000771098 0.000673500 2 6 0.001449147 -0.001395320 -0.001204572 3 6 -0.001459241 0.001383789 0.001210917 4 1 0.000804712 -0.000767217 -0.000695956 5 6 0.000007962 0.000013022 0.000011899 6 1 0.000012040 0.000011069 -0.000003750 7 1 0.000010519 0.000001379 -0.000006086 8 1 0.000008694 0.000010032 0.000001035 9 14 0.000033510 0.000002901 0.000009309 10 6 -0.000035401 -0.000048011 0.000017560 11 1 0.000012267 0.000003557 -0.000003887 12 1 0.000015097 -0.000007479 -0.000008557 13 1 0.000011195 0.000004625 -0.000012695 14 6 -0.000000289 -0.000007228 -0.000013696 15 1 -0.000006334 -0.000006629 0.000007971 16 1 -0.000008155 -0.000004531 0.000002905 17 1 -0.000001240 -0.000009319 0.000003895 18 6 -0.000016421 -0.000004778 -0.000008785 19 6 -0.000001251 0.000002463 0.000000644 20 6 0.000000546 -0.000000911 0.000013440 21 6 -0.000009879 0.000005599 0.000003884 22 6 0.000015502 0.000010413 0.000002709 23 6 -0.000016422 0.000001133 -0.000008030 24 1 0.000007147 -0.000001770 0.000003448 25 1 -0.000004023 -0.000002554 -0.000001123 26 1 -0.000005326 0.000003880 0.000003564 27 1 -0.000012880 0.000008784 -0.000000432 28 1 -0.000005487 0.000005897 0.000010624 29 6 -0.000006504 -0.000019169 0.000009533 30 1 0.000004004 0.000011162 0.000002608 31 1 -0.000006057 0.000008423 -0.000000181 32 1 0.000004959 0.000016531 0.000000429 33 1 0.000002565 -0.000005330 0.000001864 34 1 -0.000016131 0.000004487 -0.000023986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459241 RMS 0.000375877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012941 RMS 0.000121769 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= -8.68D-07 DEPred=-7.68D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.55D-02 DXMaxT set to 4.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00054 0.00104 0.00138 0.00145 0.00212 Eigenvalues --- 0.00305 0.01172 0.01260 0.01844 0.02046 Eigenvalues --- 0.02048 0.02148 0.02196 0.02318 0.02423 Eigenvalues --- 0.02445 0.02517 0.02565 0.02816 0.03045 Eigenvalues --- 0.03160 0.03507 0.03601 0.03980 0.04400 Eigenvalues --- 0.04704 0.04945 0.05175 0.05397 0.05449 Eigenvalues --- 0.06806 0.06888 0.08096 0.08291 0.11034 Eigenvalues --- 0.11732 0.11924 0.12504 0.12765 0.13146 Eigenvalues --- 0.13302 0.13559 0.13803 0.14121 0.14248 Eigenvalues --- 0.14388 0.14668 0.15372 0.15604 0.15855 Eigenvalues --- 0.15971 0.16024 0.16416 0.16639 0.16736 Eigenvalues --- 0.17016 0.18429 0.18940 0.19667 0.19727 Eigenvalues --- 0.20136 0.21697 0.21949 0.22011 0.23238 Eigenvalues --- 0.27711 0.31618 0.32625 0.33474 0.33776 Eigenvalues --- 0.33818 0.33970 0.34011 0.34049 0.34109 Eigenvalues --- 0.34189 0.34305 0.34378 0.34445 0.34580 Eigenvalues --- 0.34747 0.34802 0.35086 0.35125 0.35136 Eigenvalues --- 0.35148 0.35179 0.35328 0.35559 0.41554 Eigenvalues --- 0.41724 0.45578 0.45843 0.46743 0.60720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.06905858D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14707 -0.14707 Iteration 1 RMS(Cart)= 0.00049872 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 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 2.53479 -0.00001 0.00001 0.00000 0.00001 2.53480 R2 2.84117 0.00000 -0.00001 -0.00002 -0.00003 2.84114 R3 2.06139 0.00000 0.00000 0.00001 0.00001 2.06139 R4 2.84545 0.00000 0.00002 -0.00004 -0.00001 2.84544 R5 2.06433 0.00000 0.00000 -0.00001 -0.00001 2.06433 R6 2.07687 0.00000 -0.00001 0.00002 0.00001 2.07688 R7 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 R8 3.63860 0.00000 0.00000 0.00003 0.00003 3.63863 R9 2.07281 0.00000 0.00000 0.00000 0.00001 2.07281 R10 2.07052 0.00000 0.00001 0.00000 0.00001 2.07053 R11 2.07385 0.00000 -0.00001 -0.00001 -0.00002 2.07384 R12 3.58060 0.00002 0.00003 0.00011 0.00014 3.58074 R13 3.57711 0.00000 0.00002 -0.00002 0.00000 3.57711 R14 3.58416 -0.00001 -0.00006 -0.00001 -0.00007 3.58409 R15 2.07198 0.00000 -0.00001 0.00000 -0.00001 2.07198 R16 2.07179 -0.00001 -0.00001 -0.00001 -0.00003 2.07176 R17 2.07172 -0.00001 0.00000 -0.00002 -0.00002 2.07170 R18 2.07149 0.00001 0.00000 0.00002 0.00002 2.07151 R19 2.07216 0.00000 0.00000 -0.00001 -0.00001 2.07215 R20 2.07080 0.00000 -0.00001 0.00000 -0.00001 2.07079 R21 2.66157 0.00001 0.00001 0.00001 0.00002 2.66159 R22 2.65796 0.00000 -0.00001 0.00000 -0.00001 2.65796 R23 2.63642 0.00000 -0.00001 0.00001 0.00000 2.63642 R24 2.05770 0.00000 0.00000 -0.00002 -0.00001 2.05769 R25 2.63931 0.00000 0.00001 -0.00002 -0.00001 2.63930 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63643 -0.00001 -0.00001 0.00000 -0.00002 2.63642 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63948 0.00001 0.00002 0.00001 0.00003 2.63951 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05504 0.00000 0.00000 -0.00001 0.00000 2.05504 R32 2.07576 0.00000 0.00000 0.00001 0.00000 2.07576 R33 2.07660 0.00001 0.00000 0.00002 0.00001 2.07661 R34 2.06692 0.00001 -0.00001 0.00003 0.00002 2.06694 A1 2.23328 -0.00001 0.00007 -0.00003 0.00004 2.23331 A2 2.04611 0.00000 -0.00002 -0.00001 -0.00003 2.04608 A3 2.00379 0.00001 -0.00005 0.00005 0.00000 2.00379 A4 2.24904 -0.00003 -0.00001 -0.00020 -0.00020 2.24883 A5 2.03704 0.00000 -0.00005 -0.00008 -0.00013 2.03691 A6 1.99663 0.00005 0.00006 0.00028 0.00034 1.99697 A7 1.91257 -0.00001 -0.00006 -0.00007 -0.00013 1.91243 A8 1.93903 -0.00009 0.00003 0.00015 0.00018 1.93921 A9 1.92532 0.00012 0.00005 0.00001 0.00006 1.92538 A10 1.89458 -0.00035 -0.00015 0.00005 -0.00010 1.89448 A11 1.82844 0.00036 0.00011 -0.00003 0.00008 1.82852 A12 1.96013 -0.00003 0.00002 -0.00012 -0.00010 1.96003 A13 1.93628 0.00000 0.00001 0.00001 0.00002 1.93630 A14 1.94614 0.00001 -0.00001 0.00002 0.00001 1.94616 A15 1.94171 -0.00001 0.00002 -0.00001 0.00001 1.94172 A16 1.88714 -0.00001 -0.00002 -0.00005 -0.00008 1.88706 A17 1.87053 0.00001 0.00002 0.00004 0.00006 1.87058 A18 1.87900 0.00000 -0.00002 -0.00001 -0.00003 1.87897 A19 1.92675 0.00000 -0.00004 0.00002 -0.00002 1.92673 A20 1.90090 -0.00001 -0.00004 -0.00005 -0.00009 1.90081 A21 1.89877 0.00001 0.00008 0.00007 0.00015 1.89892 A22 1.91402 0.00000 0.00008 -0.00007 0.00001 1.91403 A23 1.91285 0.00000 0.00005 -0.00005 0.00000 1.91285 A24 1.91038 0.00000 -0.00013 0.00008 -0.00005 1.91033 A25 1.93976 -0.00002 0.00001 -0.00014 -0.00013 1.93963 A26 1.93155 0.00000 -0.00004 0.00004 0.00000 1.93154 A27 1.96155 -0.00001 -0.00007 -0.00007 -0.00014 1.96141 A28 1.87347 0.00001 0.00006 0.00009 0.00015 1.87362 A29 1.87802 0.00001 0.00004 0.00007 0.00011 1.87813 A30 1.87578 0.00001 0.00002 0.00002 0.00004 1.87582 A31 1.94014 0.00000 -0.00005 0.00005 0.00000 1.94014 A32 1.95101 0.00000 -0.00003 0.00004 0.00001 1.95102 A33 1.92980 0.00000 0.00006 -0.00009 -0.00003 1.92977 A34 1.87636 0.00000 0.00000 0.00001 0.00001 1.87637 A35 1.88806 0.00000 0.00001 0.00000 0.00001 1.88807 A36 1.87572 0.00000 0.00001 0.00000 0.00001 1.87573 A37 2.10652 0.00001 -0.00005 0.00010 0.00005 2.10657 A38 2.13019 0.00000 0.00006 -0.00007 -0.00001 2.13019 A39 2.04642 -0.00001 -0.00001 -0.00004 -0.00004 2.04637 A40 2.12227 0.00000 0.00000 0.00003 0.00002 2.12229 A41 2.09135 0.00000 0.00000 0.00001 0.00001 2.09136 A42 2.06956 -0.00001 0.00001 -0.00004 -0.00003 2.06953 A43 2.09378 0.00000 0.00001 0.00000 0.00001 2.09380 A44 2.09396 -0.00001 -0.00002 -0.00004 -0.00006 2.09390 A45 2.09544 0.00001 0.00001 0.00004 0.00005 2.09549 A46 2.08774 0.00000 -0.00001 -0.00002 -0.00003 2.08771 A47 2.09726 0.00000 0.00001 0.00001 0.00002 2.09728 A48 2.09818 0.00000 0.00000 0.00001 0.00001 2.09819 A49 2.09469 0.00000 0.00000 0.00002 0.00002 2.09471 A50 2.09562 0.00000 0.00002 0.00002 0.00004 2.09566 A51 2.09287 -0.00001 -0.00002 -0.00004 -0.00006 2.09281 A52 2.12147 0.00000 0.00001 0.00001 0.00002 2.12149 A53 2.08968 0.00001 0.00002 0.00003 0.00005 2.08973 A54 2.07203 -0.00001 -0.00003 -0.00004 -0.00007 2.07196 A55 1.93253 0.00001 0.00005 0.00002 0.00008 1.93260 A56 1.93921 0.00000 -0.00002 0.00000 -0.00002 1.93919 A57 1.96940 0.00001 -0.00001 0.00010 0.00009 1.96949 A58 1.85817 0.00000 0.00000 -0.00003 -0.00003 1.85814 A59 1.88096 -0.00001 -0.00001 -0.00005 -0.00006 1.88089 A60 1.87884 -0.00001 -0.00002 -0.00004 -0.00006 1.87878 D1 -0.01493 0.00025 -0.00006 -0.00007 -0.00013 -0.01506 D2 -3.12111 -0.00026 -0.00030 0.00005 -0.00025 -3.12136 D3 3.13114 0.00026 0.00008 -0.00010 -0.00002 3.13112 D4 0.02495 -0.00026 -0.00015 0.00002 -0.00013 0.02482 D5 2.18841 0.00000 -0.00050 -0.00045 -0.00095 2.18746 D6 -2.03365 0.00000 -0.00047 -0.00048 -0.00095 -2.03460 D7 0.07842 0.00000 -0.00051 -0.00047 -0.00098 0.07744 D8 -0.95757 0.00000 -0.00063 -0.00043 -0.00106 -0.95863 D9 1.10356 0.00000 -0.00061 -0.00045 -0.00106 1.10249 D10 -3.06756 0.00000 -0.00065 -0.00044 -0.00110 -3.06865 D11 0.00000 -0.00101 0.00000 0.00000 0.00000 0.00000 D12 -2.09348 -0.00052 0.00021 -0.00011 0.00010 -2.09338 D13 2.00430 -0.00051 0.00013 -0.00008 0.00005 2.00436 D14 3.10686 -0.00051 0.00023 -0.00012 0.00010 3.10696 D15 1.01339 -0.00001 0.00044 -0.00023 0.00020 1.01359 D16 -1.17202 0.00000 0.00035 -0.00020 0.00015 -1.17186 D17 1.05722 -0.00012 -0.00017 -0.00019 -0.00036 1.05687 D18 -3.12137 -0.00012 -0.00020 -0.00024 -0.00043 -3.12181 D19 -1.02342 -0.00012 -0.00021 -0.00024 -0.00045 -1.02387 D20 -1.04691 0.00017 -0.00001 -0.00023 -0.00024 -1.04715 D21 1.05768 0.00016 -0.00004 -0.00028 -0.00031 1.05736 D22 -3.12755 0.00016 -0.00005 -0.00028 -0.00033 -3.12788 D23 -3.06020 -0.00005 -0.00006 -0.00015 -0.00021 -3.06041 D24 -0.95561 -0.00005 -0.00009 -0.00020 -0.00029 -0.95590 D25 1.14234 -0.00005 -0.00010 -0.00020 -0.00031 1.14204 D26 1.06577 -0.00010 0.00025 0.00003 0.00028 1.06605 D27 -1.03662 -0.00010 0.00020 0.00013 0.00034 -1.03628 D28 -3.11781 -0.00010 0.00034 0.00002 0.00036 -3.11745 D29 3.12259 0.00016 0.00026 -0.00007 0.00020 3.12279 D30 1.02020 0.00016 0.00022 0.00004 0.00025 1.02046 D31 -1.06098 0.00016 0.00035 -0.00007 0.00027 -1.06071 D32 -1.10759 -0.00006 0.00016 -0.00009 0.00007 -1.10752 D33 3.07321 -0.00006 0.00011 0.00001 0.00013 3.07333 D34 0.99202 -0.00005 0.00024 -0.00010 0.00015 0.99217 D35 3.13099 0.00000 0.00018 0.00012 0.00029 3.13128 D36 -1.07224 0.00001 0.00023 0.00017 0.00040 -1.07185 D37 1.02506 0.00001 0.00017 0.00017 0.00035 1.02540 D38 -1.05769 -0.00001 0.00016 0.00002 0.00018 -1.05751 D39 1.02227 0.00000 0.00021 0.00007 0.00028 1.02255 D40 3.11956 0.00000 0.00015 0.00008 0.00023 3.11979 D41 1.03984 0.00000 0.00008 0.00005 0.00012 1.03997 D42 3.11980 0.00000 0.00013 0.00010 0.00023 3.12003 D43 -1.06609 0.00000 0.00007 0.00011 0.00018 -1.06591 D44 3.10035 0.00000 0.00026 0.00034 0.00060 3.10095 D45 -1.08601 0.00000 0.00021 0.00041 0.00062 -1.08539 D46 1.00297 0.00000 0.00024 0.00037 0.00061 1.00359 D47 0.99014 0.00000 0.00028 0.00039 0.00067 0.99081 D48 3.08697 0.00000 0.00023 0.00046 0.00069 3.08765 D49 -1.10724 0.00000 0.00027 0.00042 0.00069 -1.10655 D50 -1.10890 0.00000 0.00026 0.00044 0.00070 -1.10820 D51 0.98793 0.00000 0.00020 0.00051 0.00072 0.98864 D52 3.07691 0.00000 0.00024 0.00047 0.00071 3.07762 D53 1.17121 0.00000 -0.00034 0.00030 -0.00005 1.17116 D54 -1.95875 0.00000 -0.00053 0.00039 -0.00014 -1.95889 D55 -3.00379 0.00000 -0.00032 0.00033 0.00002 -3.00377 D56 0.14944 0.00000 -0.00050 0.00043 -0.00007 0.14936 D57 -0.90404 0.00000 -0.00027 0.00027 0.00000 -0.90404 D58 2.24919 0.00000 -0.00045 0.00036 -0.00009 2.24910 D59 -3.12965 0.00000 -0.00014 0.00011 -0.00003 -3.12969 D60 0.01451 0.00000 -0.00012 0.00015 0.00003 0.01453 D61 0.00085 0.00000 0.00003 0.00002 0.00005 0.00090 D62 -3.13818 0.00000 0.00005 0.00006 0.00011 -3.13806 D63 3.13076 0.00000 0.00015 -0.00014 0.00001 3.13077 D64 -0.01313 0.00000 0.00014 -0.00009 0.00005 -0.01308 D65 0.00042 0.00000 -0.00003 -0.00005 -0.00008 0.00035 D66 3.13971 0.00000 -0.00003 0.00000 -0.00003 3.13968 D67 -0.00132 0.00000 0.00000 -0.00001 -0.00002 -0.00134 D68 -3.14109 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D69 3.13773 0.00000 -0.00002 -0.00006 -0.00008 3.13766 D70 -0.00203 0.00000 -0.00003 -0.00004 -0.00007 -0.00210 D71 0.00051 0.00000 -0.00004 0.00004 0.00000 0.00051 D72 -3.14030 0.00000 0.00000 -0.00003 -0.00004 -3.14034 D73 3.14027 0.00000 -0.00003 0.00002 -0.00001 3.14026 D74 -0.00054 0.00000 0.00000 -0.00005 -0.00005 -0.00059 D75 0.00074 0.00000 0.00004 -0.00007 -0.00002 0.00071 D76 -3.14020 0.00000 0.00002 -0.00002 0.00000 -3.14020 D77 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D78 0.00061 0.00000 -0.00002 0.00005 0.00004 0.00065 D79 -0.00122 0.00000 -0.00001 0.00007 0.00006 -0.00115 D80 -3.14053 0.00000 0.00000 0.00003 0.00002 -3.14051 D81 3.13972 0.00000 0.00002 0.00002 0.00004 3.13976 D82 0.00041 0.00000 0.00002 -0.00003 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002766 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-4.340938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109516 0.480781 -0.159288 2 6 0 0.532992 -0.089319 0.978648 3 6 0 1.678986 0.314645 1.867897 4 1 0 2.174219 1.202297 1.449923 5 6 0 2.720529 -0.820446 1.983350 6 1 0 3.139182 -1.069825 1.000651 7 1 0 3.547749 -0.540776 2.645166 8 1 0 2.268094 -1.736166 2.384732 9 14 0 1.023313 0.882306 3.587006 10 6 0 0.101583 -0.534810 4.442949 11 1 0 -0.268278 -0.227613 5.428352 12 1 0 -0.766714 -0.845544 3.850123 13 1 0 0.734989 -1.417942 4.586981 14 6 0 -0.148443 2.348789 3.342902 15 1 0 -0.576524 2.676421 4.297389 16 1 0 0.364571 3.210020 2.898503 17 1 0 -0.972642 2.075863 2.674312 18 6 0 2.495141 1.420774 4.655152 19 6 0 3.244058 2.566278 4.322455 20 6 0 4.338635 2.971436 5.086750 21 6 0 4.713588 2.235737 6.213162 22 6 0 3.988395 1.097284 6.565882 23 6 0 2.894841 0.698382 5.793886 24 1 0 2.344024 -0.191715 6.088740 25 1 0 4.273012 0.519753 7.442082 26 1 0 5.565222 2.549154 6.811693 27 1 0 4.897936 3.860579 4.805941 28 1 0 2.969386 3.158673 3.451085 29 6 0 0.663496 1.698397 -0.845534 30 1 0 0.922189 1.472716 -1.888956 31 1 0 -0.079518 2.507422 -0.876875 32 1 0 1.560012 2.090341 -0.356667 33 1 0 -0.743024 0.020830 -0.660841 34 1 0 0.004070 -0.988080 1.303911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341359 0.000000 3 C 2.569108 1.505741 0.000000 4 H 2.715353 2.141028 1.099038 0.000000 5 C 3.619597 2.515808 1.544854 2.162057 0.000000 6 H 3.595652 2.784619 2.191129 2.509091 1.096885 7 H 4.553020 3.474170 2.197309 2.520614 1.095678 8 H 4.005790 2.774843 2.195448 3.085003 1.097427 9 Si 3.876979 2.826305 1.925482 2.448285 2.889916 10 C 4.712968 3.519368 3.136983 4.033803 3.604177 11 H 5.645021 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 4.333379 3.328403 14 C 3.977603 3.463873 3.106907 3.208203 4.485914 15 H 5.015322 4.460313 4.070349 4.224653 5.334174 16 H 4.106566 3.820975 3.342608 3.066620 4.757384 17 H 3.427045 3.135319 3.283797 3.487833 4.744002 18 C 5.454689 4.432505 3.107800 3.228656 3.494624 19 C 5.853261 5.057976 3.680238 3.355061 4.149144 20 C 7.183991 6.381822 4.949069 4.587053 5.160207 21 C 8.055151 7.091079 5.637440 5.495893 5.586041 22 C 7.788048 6.675704 5.293104 5.429116 5.126868 23 C 6.576143 5.420823 4.127825 4.432069 4.105777 24 H 6.669568 5.422487 4.302812 4.846724 4.170286 25 H 8.667009 7.492310 6.151632 6.385669 5.831303 26 H 9.090516 8.143052 6.673603 6.485484 6.539066 27 H 7.681503 7.021581 5.618486 5.074244 5.883886 28 H 5.327734 4.753779 3.501443 2.909354 4.248478 29 C 1.503468 2.557460 3.210716 2.792404 4.310283 30 H 2.153166 3.288553 4.003475 3.576146 4.846378 31 H 2.158226 3.249800 3.928661 3.492373 5.205368 32 H 2.175679 2.754769 2.848848 2.104670 3.910903 33 H 1.090841 2.080450 3.513827 3.789657 4.437983 34 H 2.075963 1.092394 2.195567 3.086846 2.805153 6 7 8 9 10 6 H 0.000000 7 H 1.775176 0.000000 8 H 1.765923 1.770396 0.000000 9 Si 3.870006 3.047129 3.138683 0.000000 10 C 4.621976 3.886916 3.220758 1.894846 0.000000 11 H 5.650189 4.733524 4.239403 2.508123 1.096442 12 H 4.840023 4.489922 3.485777 2.501779 1.096329 13 H 4.331639 3.528695 2.702144 2.524722 1.096299 14 C 5.289757 4.743232 4.841961 1.892927 3.096410 15 H 6.221681 5.485419 5.587578 2.506586 3.285273 16 H 5.442185 4.925979 5.324670 2.515200 4.059339 17 H 5.440919 5.223178 5.011766 2.498285 3.331314 18 C 4.469145 2.999284 3.895206 1.896619 3.098138 19 C 4.926116 3.543911 4.818537 2.882422 4.416607 20 C 5.870833 4.349996 5.809437 4.195838 5.537224 21 C 6.369911 4.668918 6.034346 4.727219 5.663937 22 C 6.032356 4.271934 5.335718 4.208518 4.719945 23 C 5.114817 3.446191 4.235819 2.899442 3.338874 24 H 5.224175 3.664560 4.013822 3.025967 2.802657 25 H 6.730852 4.965998 5.889453 5.055057 5.244781 26 H 7.262981 5.565771 6.988062 5.814287 6.706201 27 H 6.471656 5.085653 6.640924 5.036726 6.515843 28 H 4.890158 3.830134 5.058494 2.997919 4.780157 29 C 4.147345 5.051514 4.980519 4.521381 5.768103 30 H 4.441779 5.613019 5.511152 5.508627 6.693024 31 H 5.165446 5.903673 5.844433 4.876830 6.130946 32 H 3.784539 4.459246 4.760126 4.159320 5.661690 33 H 4.361377 5.445716 4.629188 4.680416 5.202958 34 H 3.150805 3.815325 2.617940 3.122454 3.173093 11 12 13 14 15 11 H 0.000000 12 H 1.766659 0.000000 13 H 1.769557 1.767969 0.000000 14 C 3.316822 3.292916 4.064043 0.000000 15 H 3.131694 3.555343 4.309030 1.096195 0.000000 16 H 4.314853 4.316595 4.940263 1.096537 1.768410 17 H 3.658807 3.155877 4.333703 1.095813 1.775377 18 C 3.309305 4.052650 3.340822 3.093824 3.337629 19 C 4.622265 5.286769 4.715868 3.537780 3.822251 20 C 5.619097 6.493318 5.701111 4.854128 4.986874 21 C 5.612754 6.716544 5.641195 5.647169 5.643551 22 C 4.600933 5.810421 4.563667 5.391409 5.336498 23 C 3.316082 4.423676 3.255826 4.241785 4.266440 24 H 2.694721 3.887878 2.519505 4.495129 4.468193 25 H 5.023642 6.337590 4.942051 6.300628 6.169141 26 H 6.607101 7.770991 6.634632 6.687199 6.637692 27 H 6.617436 7.426267 6.726132 5.467351 5.624105 28 H 5.085172 5.491032 5.218064 3.223115 3.677264 29 C 6.628677 5.528683 6.263298 4.315698 5.379948 30 H 7.606005 6.415899 7.094273 5.411662 6.478110 31 H 6.875458 5.836020 6.776845 4.223320 5.200826 32 H 6.494766 5.632953 6.117873 4.083187 5.154465 33 H 6.112723 4.593470 5.638637 4.669355 5.627072 34 H 4.202796 2.664136 3.390807 3.913493 4.767239 16 17 18 19 20 16 H 0.000000 17 H 1.767686 0.000000 18 C 3.290372 4.047023 0.000000 19 C 3.276200 4.553838 1.408454 0.000000 20 C 4.542965 5.901828 2.447304 1.395134 0.000000 21 C 5.554290 6.699420 2.830736 2.417343 1.396655 22 C 5.571842 6.380739 2.446495 2.782974 2.413078 23 C 4.592802 5.156222 1.406529 2.403352 2.784126 24 H 5.066326 5.272619 2.162899 3.396521 3.871432 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 4.961143 6.495594 3.427653 2.155060 1.087311 28 H 2.663276 4.161182 2.166790 1.088881 2.141332 29 C 4.048725 3.899839 5.804270 5.841286 7.093607 30 H 5.123370 4.977708 6.730693 6.720757 7.910672 31 H 3.865790 3.687118 6.197822 6.171114 7.436411 32 H 3.644021 3.949858 5.142092 4.995668 6.174776 33 H 4.905775 3.924173 6.380074 6.870907 8.219741 34 H 4.505189 3.495670 4.820667 5.678255 6.983988 21 22 23 24 25 21 C 0.000000 22 C 1.395132 0.000000 23 C 2.418077 1.396768 0.000000 24 H 3.394531 2.143161 1.087479 0.000000 25 H 2.156143 1.087325 2.155880 2.461446 0.000000 26 H 1.087084 2.157483 3.404736 4.290821 2.487099 27 H 2.157398 3.400067 3.871423 4.958742 4.301266 28 H 3.394572 3.871649 3.398133 4.309687 4.958972 29 C 8.155805 8.145267 7.075367 7.381115 9.116051 30 H 8.977818 9.001492 7.969756 8.272580 9.960142 31 H 8.562493 8.598316 7.524525 7.853578 9.596895 32 H 7.288952 7.403032 6.445821 6.882276 8.405213 33 H 9.051649 8.704631 7.440204 7.425085 9.542899 34 H 7.528166 6.921843 5.600051 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 9.131475 7.385436 5.090232 0.000000 30 H 9.920573 8.144329 5.962340 1.098446 0.000000 31 H 9.538287 7.674664 5.333964 1.098897 1.760210 32 H 8.224208 6.397499 4.198409 1.093779 1.770929 33 H 10.100751 8.743558 6.366787 2.196962 2.527681 34 H 8.589185 7.728105 5.531637 3.503158 4.134351 31 32 33 34 31 H 0.000000 32 H 1.769924 0.000000 33 H 2.582645 3.111169 0.000000 34 H 4.120843 3.828204 2.331588 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0465961 0.3336301 0.3149324 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.6387155727 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153676/Gau-20537.chk" B after Tr= -0.000032 -0.000048 -0.000007 Rot= 1.000000 -0.000003 -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) = -796.941677188 A.U. after 6 cycles NFock= 6 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 -0.000799501 0.000768167 0.000675335 2 6 0.001446924 -0.001381825 -0.001223663 3 6 -0.001443363 0.001386510 0.001233370 4 1 0.000799718 -0.000766908 -0.000685087 5 6 0.000009406 0.000005933 0.000002389 6 1 0.000006869 0.000007570 -0.000003844 7 1 0.000003963 0.000006145 -0.000002852 8 1 0.000008108 0.000002328 -0.000003268 9 14 0.000004719 -0.000004067 -0.000002639 10 6 -0.000002374 -0.000013122 -0.000000714 11 1 0.000005046 -0.000008360 -0.000003019 12 1 0.000006268 -0.000007945 -0.000004830 13 1 0.000007620 -0.000002914 -0.000004281 14 6 -0.000004159 -0.000008324 0.000001201 15 1 -0.000005478 -0.000007463 0.000001427 16 1 -0.000006905 -0.000002955 0.000002465 17 1 -0.000004037 -0.000007255 0.000000160 18 6 -0.000001209 0.000000833 0.000000103 19 6 -0.000006754 -0.000000906 0.000001604 20 6 -0.000004361 0.000005456 0.000004976 21 6 -0.000005615 0.000002353 0.000003164 22 6 -0.000000234 0.000003209 0.000000606 23 6 0.000000485 -0.000001644 0.000000054 24 1 0.000002717 -0.000002736 -0.000001403 25 1 -0.000000410 0.000000562 0.000000320 26 1 -0.000005560 0.000005168 0.000004030 27 1 -0.000010268 0.000006811 0.000004748 28 1 -0.000006598 0.000004218 0.000004366 29 6 0.000003103 0.000001833 0.000001770 30 1 0.000000160 0.000006085 0.000000124 31 1 -0.000005654 0.000001294 0.000001766 32 1 -0.000001339 0.000006343 -0.000000434 33 1 0.000004555 -0.000002337 -0.000001292 34 1 0.000004158 -0.000002056 -0.000006650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446924 RMS 0.000375887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009818 RMS 0.000121169 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= -4.71D-08 DEPred=-4.34D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.63D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00054 0.00103 0.00140 0.00145 0.00211 Eigenvalues --- 0.00306 0.01180 0.01238 0.01855 0.02044 Eigenvalues --- 0.02046 0.02148 0.02196 0.02317 0.02421 Eigenvalues --- 0.02445 0.02531 0.02573 0.02806 0.03018 Eigenvalues --- 0.03147 0.03511 0.03587 0.04009 0.04370 Eigenvalues --- 0.04710 0.04909 0.05175 0.05395 0.05451 Eigenvalues --- 0.06805 0.06896 0.08190 0.08335 0.11040 Eigenvalues --- 0.11333 0.11757 0.12335 0.12775 0.13121 Eigenvalues --- 0.13317 0.13445 0.13665 0.14119 0.14251 Eigenvalues --- 0.14412 0.14659 0.15395 0.15602 0.15852 Eigenvalues --- 0.15971 0.16024 0.16417 0.16544 0.16737 Eigenvalues --- 0.17131 0.18341 0.18779 0.19677 0.19734 Eigenvalues --- 0.20122 0.21700 0.21950 0.22155 0.23249 Eigenvalues --- 0.27688 0.31630 0.32629 0.33475 0.33785 Eigenvalues --- 0.33818 0.33962 0.34024 0.34048 0.34116 Eigenvalues --- 0.34197 0.34314 0.34375 0.34440 0.34580 Eigenvalues --- 0.34743 0.34779 0.35092 0.35126 0.35136 Eigenvalues --- 0.35149 0.35188 0.35333 0.35575 0.41557 Eigenvalues --- 0.41731 0.45601 0.45842 0.46719 0.60882 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.26153404D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10362 -0.11168 0.00806 Iteration 1 RMS(Cart)= 0.00025003 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 0.00001 0.00000 0.00001 0.00001 2.53481 R2 2.84114 0.00000 0.00000 0.00001 0.00000 2.84115 R3 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R4 2.84544 0.00000 0.00000 0.00000 0.00000 2.84543 R5 2.06433 0.00000 0.00000 0.00000 0.00000 2.06432 R6 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R7 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 R8 3.63863 -0.00001 0.00000 -0.00002 -0.00002 3.63862 R9 2.07281 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07053 0.00000 0.00000 -0.00001 -0.00001 2.07053 R11 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R12 3.58074 0.00000 0.00001 0.00000 0.00001 3.58075 R13 3.57711 0.00000 0.00000 0.00001 0.00001 3.57712 R14 3.58409 0.00000 0.00000 0.00000 0.00000 3.58409 R15 2.07198 0.00000 0.00000 0.00000 0.00000 2.07197 R16 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R17 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R18 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R19 2.07215 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65796 0.00000 0.00000 0.00000 0.00000 2.65796 R23 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R24 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R25 2.63930 0.00000 0.00000 0.00000 0.00000 2.63930 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63642 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R32 2.07576 0.00000 0.00000 0.00000 0.00000 2.07576 R33 2.07661 0.00000 0.00000 0.00000 0.00001 2.07662 R34 2.06694 0.00000 0.00000 0.00000 0.00000 2.06695 A1 2.23331 0.00000 0.00000 0.00003 0.00003 2.23334 A2 2.04608 0.00000 0.00000 -0.00002 -0.00002 2.04606 A3 2.00379 0.00000 0.00000 -0.00001 -0.00001 2.00378 A4 2.24883 0.00000 -0.00002 0.00002 0.00000 2.24883 A5 2.03691 0.00001 -0.00001 -0.00002 -0.00003 2.03688 A6 1.99697 0.00000 0.00003 0.00000 0.00004 1.99700 A7 1.91243 0.00000 -0.00001 -0.00003 -0.00004 1.91239 A8 1.93921 -0.00011 0.00002 0.00004 0.00006 1.93927 A9 1.92538 0.00013 0.00000 -0.00001 -0.00001 1.92537 A10 1.89448 -0.00034 0.00000 0.00003 0.00003 1.89451 A11 1.82852 0.00035 0.00000 -0.00005 -0.00005 1.82847 A12 1.96003 -0.00001 -0.00001 0.00002 0.00001 1.96003 A13 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A14 1.94616 0.00000 0.00000 -0.00001 -0.00001 1.94614 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94173 A16 1.88706 0.00000 -0.00001 0.00001 0.00000 1.88706 A17 1.87058 0.00000 0.00000 0.00000 0.00001 1.87059 A18 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A19 1.92673 0.00000 0.00000 0.00003 0.00003 1.92676 A20 1.90081 0.00000 -0.00001 -0.00004 -0.00005 1.90076 A21 1.89892 0.00000 0.00001 -0.00003 -0.00001 1.89891 A22 1.91403 0.00000 0.00000 0.00001 0.00001 1.91403 A23 1.91285 0.00000 0.00000 0.00002 0.00001 1.91286 A24 1.91033 0.00000 0.00000 0.00001 0.00001 1.91035 A25 1.93963 0.00000 -0.00001 -0.00001 -0.00002 1.93961 A26 1.93154 0.00000 0.00000 -0.00001 0.00000 1.93154 A27 1.96141 0.00000 -0.00001 -0.00001 -0.00002 1.96139 A28 1.87362 0.00000 0.00001 0.00001 0.00002 1.87365 A29 1.87813 0.00000 0.00001 0.00000 0.00001 1.87814 A30 1.87582 0.00000 0.00000 0.00002 0.00002 1.87584 A31 1.94014 0.00000 0.00000 0.00002 0.00002 1.94016 A32 1.95102 0.00000 0.00000 -0.00001 -0.00001 1.95101 A33 1.92977 0.00000 -0.00001 0.00000 0.00000 1.92977 A34 1.87637 0.00000 0.00000 -0.00001 -0.00001 1.87636 A35 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A36 1.87573 0.00000 0.00000 0.00000 0.00000 1.87573 A37 2.10657 0.00000 0.00001 -0.00002 -0.00002 2.10656 A38 2.13019 0.00000 0.00000 0.00002 0.00002 2.13020 A39 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A40 2.12229 0.00000 0.00000 0.00000 0.00000 2.12230 A41 2.09136 0.00000 0.00000 0.00000 0.00000 2.09137 A42 2.06953 0.00000 0.00000 0.00000 -0.00001 2.06952 A43 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A44 2.09390 0.00000 -0.00001 0.00000 -0.00001 2.09389 A45 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A46 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A47 2.09728 0.00000 0.00000 0.00000 0.00000 2.09729 A48 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A49 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09281 0.00000 -0.00001 0.00000 -0.00001 2.09281 A52 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A53 2.08973 0.00000 0.00000 0.00000 0.00001 2.08974 A54 2.07196 0.00000 -0.00001 0.00000 -0.00001 2.07196 A55 1.93260 0.00000 0.00000 -0.00001 0.00000 1.93260 A56 1.93919 0.00000 0.00000 -0.00001 -0.00002 1.93918 A57 1.96949 0.00000 0.00001 0.00002 0.00003 1.96952 A58 1.85814 0.00000 0.00000 0.00000 -0.00001 1.85813 A59 1.88089 0.00000 -0.00001 0.00000 -0.00001 1.88089 A60 1.87878 0.00000 -0.00001 0.00000 0.00000 1.87878 D1 -0.01506 0.00026 -0.00001 0.00005 0.00004 -0.01502 D2 -3.12136 -0.00026 -0.00001 0.00001 0.00000 -3.12136 D3 3.13112 0.00026 -0.00001 0.00004 0.00003 3.13115 D4 0.02482 -0.00026 -0.00001 0.00000 -0.00001 0.02481 D5 2.18746 0.00000 -0.00007 0.00014 0.00006 2.18753 D6 -2.03460 0.00000 -0.00007 0.00012 0.00004 -2.03456 D7 0.07744 0.00000 -0.00007 0.00013 0.00005 0.07749 D8 -0.95863 0.00000 -0.00008 0.00014 0.00007 -0.95856 D9 1.10249 0.00000 -0.00008 0.00013 0.00005 1.10254 D10 -3.06865 0.00000 -0.00008 0.00014 0.00006 -3.06859 D11 0.00000 -0.00101 0.00000 0.00000 0.00000 0.00000 D12 -2.09338 -0.00052 0.00000 -0.00005 -0.00005 -2.09342 D13 2.00436 -0.00051 0.00000 -0.00009 -0.00009 2.00427 D14 3.10696 -0.00050 0.00000 0.00004 0.00004 3.10701 D15 1.01359 -0.00001 0.00000 0.00000 -0.00001 1.01358 D16 -1.17186 -0.00001 0.00000 -0.00005 -0.00005 -1.17191 D17 1.05687 -0.00012 -0.00003 -0.00012 -0.00015 1.05672 D18 -3.12181 -0.00012 -0.00003 -0.00012 -0.00015 -3.12196 D19 -1.02387 -0.00012 -0.00004 -0.00012 -0.00016 -1.02403 D20 -1.04715 0.00017 -0.00002 -0.00012 -0.00015 -1.04730 D21 1.05736 0.00017 -0.00003 -0.00012 -0.00015 1.05721 D22 -3.12788 0.00017 -0.00003 -0.00013 -0.00016 -3.12804 D23 -3.06041 -0.00005 -0.00002 -0.00009 -0.00011 -3.06052 D24 -0.95590 -0.00005 -0.00002 -0.00009 -0.00011 -0.95601 D25 1.14204 -0.00005 -0.00003 -0.00009 -0.00012 1.14192 D26 1.06605 -0.00011 0.00002 -0.00009 -0.00007 1.06598 D27 -1.03628 -0.00011 0.00002 -0.00009 -0.00007 -1.03635 D28 -3.11745 -0.00011 0.00002 -0.00006 -0.00005 -3.11750 D29 3.12279 0.00016 0.00001 -0.00016 -0.00016 3.12264 D30 1.02046 0.00016 0.00001 -0.00016 -0.00015 1.02031 D31 -1.06071 0.00016 0.00001 -0.00014 -0.00013 -1.06084 D32 -1.10752 -0.00005 0.00000 -0.00014 -0.00014 -1.10766 D33 3.07333 -0.00005 0.00001 -0.00015 -0.00014 3.07319 D34 0.99217 -0.00005 0.00000 -0.00012 -0.00012 0.99205 D35 3.13128 0.00000 0.00002 0.00006 0.00008 3.13136 D36 -1.07185 0.00000 0.00003 0.00007 0.00009 -1.07175 D37 1.02540 0.00000 0.00003 0.00007 0.00010 1.02550 D38 -1.05751 0.00000 0.00001 0.00003 0.00004 -1.05747 D39 1.02255 0.00000 0.00002 0.00004 0.00005 1.02260 D40 3.11979 0.00000 0.00002 0.00005 0.00006 3.11986 D41 1.03997 0.00000 0.00001 0.00006 0.00007 1.04004 D42 3.12003 0.00000 0.00002 0.00007 0.00008 3.12011 D43 -1.06591 0.00000 0.00001 0.00008 0.00009 -1.06582 D44 3.10095 0.00000 0.00005 0.00012 0.00016 3.10111 D45 -1.08539 0.00000 0.00005 0.00011 0.00016 -1.08523 D46 1.00359 0.00000 0.00005 0.00010 0.00015 1.00374 D47 0.99081 0.00000 0.00005 0.00010 0.00016 0.99096 D48 3.08765 0.00000 0.00006 0.00010 0.00015 3.08781 D49 -1.10655 0.00000 0.00006 0.00009 0.00015 -1.10641 D50 -1.10820 0.00000 0.00006 0.00007 0.00012 -1.10808 D51 0.98864 0.00000 0.00006 0.00006 0.00012 0.98877 D52 3.07762 0.00000 0.00006 0.00005 0.00012 3.07774 D53 1.17116 0.00000 0.00001 -0.00035 -0.00033 1.17083 D54 -1.95889 0.00000 0.00001 -0.00033 -0.00032 -1.95920 D55 -3.00377 0.00000 0.00002 -0.00031 -0.00030 -3.00407 D56 0.14936 0.00000 0.00002 -0.00030 -0.00028 0.14908 D57 -0.90404 0.00000 0.00001 -0.00028 -0.00027 -0.90431 D58 2.24910 0.00000 0.00002 -0.00027 -0.00026 2.24884 D59 -3.12969 0.00000 0.00000 0.00001 0.00002 -3.12967 D60 0.01453 0.00000 0.00001 0.00002 0.00003 0.01456 D61 0.00090 0.00000 0.00000 0.00000 0.00000 0.00091 D62 -3.13806 0.00000 0.00001 0.00001 0.00002 -3.13805 D63 3.13077 0.00000 -0.00001 -0.00001 -0.00001 3.13076 D64 -0.01308 0.00000 0.00000 -0.00002 -0.00002 -0.01310 D65 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00035 D66 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D67 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D68 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D69 3.13766 0.00000 -0.00001 -0.00001 -0.00001 3.13764 D70 -0.00210 0.00000 -0.00001 0.00000 -0.00001 -0.00210 D71 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00050 D72 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D73 3.14026 0.00000 0.00000 -0.00001 -0.00001 3.14025 D74 -0.00059 0.00000 0.00000 0.00000 -0.00001 -0.00060 D75 0.00071 0.00000 0.00000 0.00002 0.00001 0.00072 D76 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14019 D77 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D78 0.00065 0.00000 0.00000 0.00000 0.00001 0.00066 D79 -0.00115 0.00000 0.00001 -0.00002 -0.00001 -0.00116 D80 -3.14051 0.00000 0.00000 -0.00001 0.00000 -3.14051 D81 3.13976 0.00000 0.00000 -0.00001 -0.00001 3.13975 D82 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-7.909008D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5057 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.099 -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) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8948 -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) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -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) 1.4085 -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) 1.3967 -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) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,29) 127.9593 -DE/DX = 0.0 ! ! A2 A(2,1,33) 117.2315 -DE/DX = 0.0 ! ! A3 A(29,1,33) 114.8087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.8485 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7063 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.4179 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.5744 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.1086 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.3163 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.5455 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 104.7664 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 112.3012 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9418 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5065 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2526 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1206 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1766 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6572 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3935 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9083 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8001 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6657 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.598 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.4541 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1325 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6693 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3806 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3508 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.609 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4766 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1616 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7851 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.5676 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5082 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1785 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4715 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6978 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.0506 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2485 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.5985 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8262 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5752 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9657 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9715 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0626 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6169 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1655 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2176 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0181 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0725 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.9094 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5523 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7328 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7148 -DE/DX = 0.0 ! ! A55 A(1,29,30) 110.7299 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.1075 -DE/DX = 0.0 ! ! A57 A(1,29,32) 112.8435 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4635 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.7673 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.646 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -0.863 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) -178.8408 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) 179.4 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) 1.4222 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 125.3323 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -116.5743 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 4.4368 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -54.9252 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 63.1682 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -175.8208 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0001 -DE/DX = -0.001 ! ! D12 D(1,2,3,5) -119.9416 -DE/DX = -0.0005 ! ! D13 D(1,2,3,9) 114.8411 -DE/DX = -0.0005 ! ! D14 D(34,2,3,4) 178.0159 -DE/DX = -0.0005 ! ! D15 D(34,2,3,5) 58.0744 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -67.1428 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.554 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) -178.8663 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -58.6633 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -59.9972 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 60.5825 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) -179.2145 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -175.3488 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.7691 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.4339 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 61.0801 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -59.3747 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -178.6167 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 178.9227 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 58.4679 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -60.774 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -63.4561 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 176.0891 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 56.8471 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.409 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.4123 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.7512 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.5911 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.5876 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.7511 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.5858 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.7645 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.0721 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.6712 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.1884 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.5013 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.7692 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.9096 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.4007 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.4953 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.645 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.3347 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.1027 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.2359 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.1036 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.5578 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.7978 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.8637 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3178 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8328 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0517 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7978 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3801 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7494 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0198 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8904 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0768 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9714 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7745 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1201 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0293 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9282 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9237 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0338 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0408 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9201 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9982 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0373 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0661 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9379 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8949 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -796.94165-796.94139-796.94105-796.94064-796.94015 R1 1.34142 1.34130 1.34115 1.34103 1.34092 R2 1.50351 1.50348 1.50346 1.50336 1.50330 R3 1.09083 1.09088 1.09091 1.09096 1.09098 R4 1.50551 1.50614 1.50706 1.50831 1.50974 R5 1.09242 1.09245 1.09245 1.09241 1.09232 R6 1.09888 1.09894 1.09909 1.09927 1.09946 R7 1.54479 1.54495 1.54502 1.54516 1.54533 R8 1.92519 1.92466 1.92424 1.92354 1.92269 R9 1.09687 1.09681 1.09678 1.09674 1.09669 R10 1.09567 1.09578 1.09588 1.09599 1.09610 R11 1.09731 1.09727 1.09724 1.09719 1.09711 R12 1.89496 1.89504 1.89508 1.89506 1.89505 R13 1.89288 1.89304 1.89323 1.89346 1.89370 R14 1.89664 1.89654 1.89642 1.89634 1.89626 R15 1.09640 1.09642 1.09643 1.09643 1.09644 R16 1.09638 1.09640 1.09642 1.09644 1.09647 R17 1.09621 1.09620 1.09619 1.09617 1.09614 R18 1.09627 1.09626 1.09626 1.09627 1.09629 R19 1.09651 1.09654 1.09655 1.09656 1.09656 R20 1.09586 1.09590 1.09597 1.09601 1.09607 R21 1.40854 1.40855 1.40856 1.40857 1.40857 R22 1.40688 1.40684 1.40681 1.40677 1.40673 R23 1.39516 1.39513 1.39512 1.39510 1.39508 R24 1.08871 1.08874 1.08876 1.08878 1.08880 R25 1.39644 1.39647 1.39650 1.39652 1.39655 R26 1.08732 1.08732 1.08732 1.08732 1.08732 R27 1.39520 1.39517 1.39515 1.39513 1.39512 R28 1.08707 1.08707 1.08707 1.08708 1.08708 R29 1.39676 1.39678 1.39680 1.39683 1.39686 R30 1.08732 1.08732 1.08732 1.08732 1.08732 R31 1.08758 1.08758 1.08758 1.08759 1.08760 R32 1.09842 1.09844 1.09844 1.09849 1.09850 R33 1.09893 1.09892 1.09892 1.09889 1.09887 R34 1.09381 1.09376 1.09370 1.09363 1.09362 A1 127.95042 127.96794 127.94300 127.89828 127.80754 A2 117.24876 117.25130 117.27129 117.30213 117.35516 A3 114.80038 114.77959 114.78340 114.79640 114.83326 A4 128.76491 128.66116 128.52259 128.33205 128.06454 A5 116.74160 116.68319 116.61398 116.54449 116.49485 A6 114.46612 114.59803 114.76551 114.97683 115.24791 A7 109.55106 109.51318 109.47322 109.40809 109.30879 A8 111.15162 111.17706 111.21014 111.23376 111.28647 A9 110.40829 110.45076 110.50225 110.63311 110.80894 A10 108.47762 108.62208 108.75798 108.83456 108.86747 A11 104.62181 104.43940 104.26372 104.10214 103.95316 A12 112.38550 112.38271 112.36651 112.34820 112.31620 A13 110.92068 110.89680 110.88664 110.87601 110.86711 A14 111.51040 111.50464 111.50306 111.49856 111.49851 A15 111.28557 111.27160 111.24296 111.22245 111.20274 A16 108.09562 108.12659 108.15395 108.17848 108.19244 A17 107.17449 107.17305 107.17082 107.16770 107.16091 A18 107.66773 107.68428 107.70170 107.71785 107.74075 A19 110.42837 110.46331 110.47492 110.48945 110.50265 A20 109.06133 109.00735 108.95947 108.97023 109.01987 A21 108.84003 108.83573 108.84683 108.81006 108.73839 A22 109.50037 109.53005 109.55793 109.57384 109.58202 A23 109.76424 109.73371 109.71510 109.71266 109.72898 A24 109.22345 109.24729 109.26299 109.26059 109.24430 A25 111.07912 111.07579 111.09514 111.12281 111.15077 A26 110.54371 110.61989 110.66888 110.70249 110.73495 A27 112.56098 112.51382 112.46386 112.41275 112.36211 A28 107.40848 107.37675 107.35240 107.32958 107.30489 A29 107.62518 107.62520 107.62747 107.63741 107.65056 A30 107.39955 107.40432 107.40719 107.40951 107.41082 A31 111.05334 111.09437 111.13012 111.13176 111.11856 A32 111.87221 111.81901 111.77475 111.73441 111.70193 A33 110.67354 110.70210 110.73357 110.80258 110.88415 A34 107.50397 107.51044 107.51751 107.51938 107.51955 A35 108.12774 108.13204 108.12537 108.10565 108.08211 A36 107.43678 107.40844 107.38341 107.36895 107.35412 A37 120.59002 120.58603 120.57965 120.56618 120.53391 A38 122.20860 122.21159 122.21623 122.22754 122.25588 A39 117.19757 117.19933 117.20171 117.20413 117.20826 A40 121.63683 121.63544 121.63437 121.63410 121.63471 A41 119.85255 119.85489 119.85468 119.85160 119.84558 A42 118.51016 118.50924 118.51056 118.51395 118.51940 A43 119.97037 119.97025 119.96945 119.96787 119.96458 A44 119.95592 119.95679 119.95798 119.95934 119.96129 A45 120.07350 120.07275 120.07238 120.07261 120.07397 A46 119.59383 119.59438 119.59523 119.59648 119.59832 A47 120.18565 120.18434 120.18354 120.18165 120.17894 A48 120.22046 120.22123 120.22118 120.22183 120.22270 A49 120.04175 120.04097 120.04078 120.04064 120.04140 A50 120.06929 120.07044 120.07092 120.07048 120.06836 A51 119.88889 119.88852 119.88826 119.88884 119.89022 A52 121.55962 121.55958 121.55842 121.55674 121.55268 A53 119.79395 119.79227 119.79257 119.79238 119.79114 A54 118.64619 118.64792 118.64878 118.65069 118.65602 A55 110.71741 110.69612 110.67538 110.66490 110.66017 A56 111.10415 111.10241 111.10621 111.11290 111.11561 A57 112.86509 112.87145 112.85614 112.82993 112.79392 A58 106.46189 106.45148 106.45076 106.43566 106.43296 A59 107.76267 107.74245 107.73250 107.72981 107.72569 A60 107.64560 107.69302 107.73784 107.78725 107.83485 D1 -0.85288 -1.49816 -2.14238 -2.73556 -3.18922 D2 -178.82788-178.56472-178.32569-178.07686-177.86547 D3 179.40408 178.91825 178.44334 177.95273 177.58447 D4 1.42908 1.85170 2.26002 2.61143 2.90823 D5 125.61117 125.33080 125.11505 124.26509 123.76357 D6 -116.30758-116.61562-116.84309-117.71432-118.22049 D7 4.71566 4.47220 4.29470 3.47378 3.00576 D8 -54.64048 -55.07694 -55.45837 -56.40864 -56.99361 D9 63.44077 62.97664 62.58348 61.61195 61.02232 D10 -175.53599-175.93554-176.27873-177.19995-177.75142 D11 -0.00006 4.99991 9.99991 14.99986 19.99986 D12 -119.86907-115.04038-110.20457-105.27240-100.28172 D13 114.70522 119.48745 124.28177 129.12277 133.98402 D14 178.01314-177.88269-173.75791-169.59759-165.26784 D15 58.14412 62.07702 66.03762 70.13014 74.45058 D16 -67.28159 -63.39515 -59.47605 -55.47469 -51.28368 D17 60.58986 60.64657 60.65014 60.57470 60.43400 D18 -178.87399-178.79815-178.76786-178.82246-178.95154 D19 -58.63243 -58.54900 -58.51718 -58.56831 -58.68177 D20 -59.91507 -59.92074 -59.97660 -60.03593 -60.10776 D21 60.62108 60.63454 60.60541 60.56691 60.50670 D22 -179.13737-179.11630-179.14392-179.17894-179.22353 D23 -175.09630-174.96638-174.88186-174.78045-174.67259 D24 -54.56016 -54.41110 -54.29985 -54.17761 -54.05813 D25 65.68140 65.83806 65.95082 66.07654 66.21164 D26 61.49691 62.07374 62.47390 63.01977 63.85344 D27 -58.87259 -58.31974 -57.93075 -57.42032 -56.63648 D28 -177.94860-177.39059-176.99917-176.47068-175.65423 D29 179.27677 179.72831-179.99097-179.54812-178.82956 D30 58.90727 59.33483 59.60438 60.01179 60.68052 D31 -60.16873 -59.73601 -59.46404 -59.03857 -58.33723 D32 -63.22705 -62.71374 -62.38414 -61.95555 -61.30218 D33 176.40345 176.89279 177.21121 177.60436 178.20790 D34 57.32744 57.82194 58.14279 58.55400 59.19015 D35 178.07879 178.19270 178.38875 178.42310 178.41643 D36 -62.78666 -62.66501 -62.45500 -62.40938 -62.40761 D37 57.31274 57.46179 57.67587 57.71329 57.70507 D38 -61.81519 -61.72732 -61.56549 -61.49858 -61.43026 D39 57.31936 57.41498 57.59076 57.66894 57.74570 D40 177.41876 177.54178 177.72162 177.79162 177.85837 D41 58.07874 58.19544 58.38231 58.45462 58.51805 D42 177.21329 177.33774 177.53856 177.62214 177.69401 D43 -62.68731 -62.53546 -62.33057 -62.25518 -62.19331 D44 177.94170 177.87261 177.77973 177.86072 178.06518 D45 -61.93853 -62.00727 -62.09664 -62.03950 -61.86586 D46 57.83658 57.71600 57.58688 57.64556 57.83393 D47 57.00339 56.90668 56.81214 56.85887 57.01121 D48 177.12316 177.02680 176.93578 176.95865 177.08018 D49 -63.10173 -63.24993 -63.38070 -63.35629 -63.22003 D50 -63.22133 -63.31341 -63.41184 -63.37039 -63.23301 D51 56.89844 56.80671 56.71180 56.72939 56.83595 D52 176.67355 176.52998 176.39532 176.41445 176.53574 D53 71.31205 70.38258 69.52536 68.71766 67.81523 D54 -107.95772-108.96467-109.89368-110.73362-111.66310 D55 -167.72516-168.63317-169.48066-170.29492-171.21578 D56 13.00507 12.01957 11.10030 10.25379 9.30589 D57 -47.66254 -48.53811 -49.35312 -50.15085 -51.06175 D58 133.06769 132.11463 131.22784 130.39787 129.45992 D59 -179.26545-179.34229-179.41060-179.43614-179.45561 D60 0.98521 0.90007 0.82149 0.78401 0.75078 D61 0.03989 0.03678 0.03677 0.04195 0.04834 D62 -179.70945-179.72086-179.73114-179.73790-179.74527 D63 179.31165 179.39027 179.46223 179.48740 179.50726 D64 -0.87068 -0.78819 -0.71171 -0.67532 -0.64091 D65 0.01840 0.02206 0.02458 0.01862 0.01249 D66 179.83607 179.84359 179.85065 179.85591 179.86433 D67 -0.06602 -0.06523 -0.06684 -0.06680 -0.06775 D68 -179.89813-179.90084-179.90692-179.91419-179.92471 D69 179.68659 179.69557 179.70409 179.71590 179.72851 D70 -0.14552 -0.14004 -0.13599 -0.13150 -0.12845 D71 0.03282 0.03395 0.03469 0.03002 0.02505 D72 -179.87797-179.88044-179.88370-179.89241-179.90373 D73 179.86473 179.86937 179.87459 179.87724 179.88185 D74 -0.04606 -0.04503 -0.04380 -0.04520 -0.04693 D75 0.02427 0.02367 0.02541 0.02931 0.03453 D76 -179.87934-179.88696-179.89377-179.90200-179.91099 D77 179.93503 179.93804 179.94377 179.95171 179.96328 D78 0.03142 0.02740 0.02459 0.02040 0.01776 D79 -0.05051 -0.05239 -0.05582 -0.05429 -0.05384 D80 -179.87021-179.87590-179.88381-179.89338-179.90731 D81 179.85328 179.85841 179.86351 179.87715 179.89178 D82 0.03357 0.03490 0.03551 0.03807 0.03831 6 7 8 9 10 Eigenvalues -- -796.93962-796.93905-796.93848-796.93788-796.93723 R1 1.34077 1.34055 1.34034 1.34019 1.34006 R2 1.50325 1.50322 1.50321 1.50317 1.50322 R3 1.09101 1.09101 1.09101 1.09100 1.09100 R4 1.51143 1.51336 1.51541 1.51734 1.51912 R5 1.09221 1.09209 1.09194 1.09183 1.09174 R6 1.09973 1.10009 1.10051 1.10104 1.10160 R7 1.54553 1.54579 1.54597 1.54597 1.54583 R8 1.92179 1.92083 1.91985 1.91915 1.91865 R9 1.09666 1.09668 1.09664 1.09649 1.09635 R10 1.09619 1.09624 1.09626 1.09625 1.09625 R11 1.09702 1.09689 1.09673 1.09661 1.09650 R12 1.89502 1.89503 1.89511 1.89516 1.89522 R13 1.89393 1.89415 1.89438 1.89465 1.89494 R14 1.89615 1.89604 1.89595 1.89586 1.89581 R15 1.09646 1.09647 1.09648 1.09647 1.09648 R16 1.09649 1.09650 1.09651 1.09652 1.09651 R17 1.09611 1.09608 1.09607 1.09607 1.09606 R18 1.09629 1.09630 1.09630 1.09632 1.09632 R19 1.09657 1.09656 1.09657 1.09656 1.09655 R20 1.09613 1.09620 1.09625 1.09631 1.09635 R21 1.40859 1.40860 1.40860 1.40861 1.40861 R22 1.40666 1.40661 1.40659 1.40658 1.40659 R23 1.39505 1.39505 1.39504 1.39505 1.39507 R24 1.08883 1.08887 1.08889 1.08890 1.08891 R25 1.39658 1.39660 1.39661 1.39661 1.39661 R26 1.08732 1.08732 1.08732 1.08731 1.08731 R27 1.39509 1.39508 1.39507 1.39506 1.39505 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39689 1.39691 1.39692 1.39692 1.39692 R30 1.08732 1.08732 1.08732 1.08732 1.08732 R31 1.08760 1.08760 1.08761 1.08762 1.08761 R32 1.09855 1.09860 1.09865 1.09875 1.09888 R33 1.09881 1.09877 1.09875 1.09864 1.09848 R34 1.09362 1.09367 1.09371 1.09371 1.09375 A1 127.70672 127.54353 127.38135 127.26931 127.18911 A2 117.41300 117.49852 117.59000 117.64033 117.67494 A3 114.87502 114.95261 115.02305 115.08126 115.12090 A4 127.77946 127.44758 127.11742 126.90132 126.73362 A5 116.43616 116.40551 116.38914 116.32891 116.24341 A6 115.55334 115.90065 116.24192 116.49966 116.74604 A7 109.18553 109.03530 108.87789 108.77564 108.68975 A8 111.34899 111.42240 111.52042 111.65804 111.87989 A9 110.96141 111.11189 111.25656 111.34133 111.38665 A10 108.87412 108.79445 108.71028 108.74741 108.80960 A11 103.84942 103.84090 103.84797 103.69423 103.51683 A12 112.30250 112.29841 112.27011 112.24034 112.14286 A13 110.88451 110.90196 110.94289 111.05638 111.21864 A14 111.49377 111.49041 111.47809 111.45226 111.40700 A15 111.18582 111.17671 111.16011 111.10906 111.05313 A16 108.19503 108.18273 108.16053 108.13415 108.08475 A17 107.14762 107.13234 107.11505 107.08973 107.06715 A18 107.75575 107.77790 107.80461 107.81756 107.82519 A19 110.50173 110.49132 110.49092 110.53029 110.58423 A20 109.02568 109.02917 109.06060 109.03717 109.02673 A21 108.71067 108.69961 108.70797 108.72211 108.75712 A22 109.60493 109.61577 109.59351 109.56155 109.51082 A23 109.74111 109.75393 109.74376 109.74544 109.72782 A24 109.23147 109.22556 109.21903 109.21911 109.20898 A25 111.19063 111.22042 111.22177 111.24667 111.23716 A26 110.77115 110.81119 110.84613 110.83506 110.84587 A27 112.30285 112.25105 112.23378 112.22553 112.22827 A28 107.27671 107.25614 107.24679 107.24011 107.24006 A29 107.66603 107.67786 107.68620 107.69791 107.70510 A30 107.40589 107.39576 107.37668 107.36550 107.35403 A31 111.12381 111.12164 111.10298 111.08459 111.05287 A32 111.64932 111.59075 111.55101 111.52995 111.51941 A33 110.95457 111.03658 111.12927 111.20067 111.26604 A34 107.51197 107.50193 107.49457 107.48514 107.48264 A35 108.05704 108.02560 107.98950 107.94753 107.91191 A36 107.36212 107.38078 107.38760 107.40485 107.41824 A37 120.50008 120.47746 120.47820 120.48601 120.51385 A38 122.28495 122.30347 122.30118 122.29330 122.26727 A39 117.21351 117.21813 117.21993 117.22007 117.21856 A40 121.63355 121.63227 121.63188 121.63037 121.63019 A41 119.84073 119.83792 119.83593 119.83874 119.84383 A42 118.52547 118.52964 118.53206 118.53078 118.52590 A43 119.96137 119.95926 119.95835 119.95887 119.95993 A44 119.96495 119.96680 119.96828 119.96891 119.96790 A45 120.07356 120.07386 120.07330 120.07216 120.07213 A46 119.60080 119.60219 119.60281 119.60312 119.60229 A47 120.17685 120.17618 120.17546 120.17606 120.17678 A48 120.22232 120.22161 120.22171 120.22081 120.22092 A49 120.04165 120.04222 120.04268 120.04214 120.04208 A50 120.06784 120.06775 120.06778 120.06857 120.06977 A51 119.89051 119.89003 119.88954 119.88929 119.88814 A52 121.54907 121.54588 121.54429 121.54537 121.54688 A53 119.78882 119.78964 119.79363 119.79630 119.79922 A54 118.66198 118.66440 118.66202 118.65828 118.65386 A55 110.68085 110.71498 110.75132 110.84954 110.97487 A56 111.09083 111.08794 111.08023 111.00111 110.89463 A57 112.75155 112.68773 112.64031 112.59175 112.54204 A58 106.43401 106.43022 106.42069 106.41960 106.43357 A59 107.73369 107.73902 107.74751 107.77751 107.79800 A60 107.87598 107.91052 107.93253 107.93645 107.93668 D1 -3.62405 -3.78642 -3.91435 -4.47356 -5.05994 D2 -177.81493-177.81210-177.89892-178.25732-178.78170 D3 177.25861 177.10161 176.99417 176.68361 176.42745 D4 3.06773 3.07594 3.00960 2.89985 2.70570 D5 123.04455 122.35903 121.48853 119.84855 118.17696 D6 -118.94070-119.61100-120.47506-122.10398-123.74610 D7 2.29091 1.61820 0.74362 -0.97124 -2.72398 D8 -57.81912 -58.50978 -59.40008 -61.28328 -63.27788 D9 60.19563 59.52020 58.63633 56.76419 54.79907 D10 -178.57277-179.25061 179.85501 177.89693 175.82119 D11 24.99981 29.99984 34.99986 39.99981 44.99983 D12 -95.24877 -90.09743 -84.95122 -80.01617 -75.17530 D13 138.87259 143.85877 148.85582 153.65799 158.41993 D14 -160.76567-155.94860-151.00790-146.22567-141.30603 D15 78.98575 83.95413 89.04102 93.75835 98.51883 D16 -46.89289 -42.08967 -37.15194 -32.56749 -27.88594 D17 60.24481 60.04169 59.78048 59.44761 59.18963 D18 -179.12875-179.33784-179.60761-179.91390 179.84559 D19 -58.85466 -59.04410 -59.29960 -59.64171 -59.94106 D20 -60.18728 -60.19757 -60.26940 -60.58496 -60.91544 D21 60.43916 60.42291 60.34251 60.05353 59.74052 D22 -179.28675-179.28335-179.34948-179.67428 179.95386 D23 -174.62203-174.57143-174.58528-174.71981-174.81815 D24 -53.99559 -53.95095 -53.97337 -54.08132 -54.16219 D25 66.27850 66.34279 66.33464 66.19087 66.05116 D26 64.24075 64.41393 64.49714 64.19194 64.35254 D27 -56.28060 -56.11657 -56.02567 -56.30090 -56.10446 D28 -175.27011-175.09453-175.01881-175.28882-175.09450 D29 -178.57191-178.50816-178.53696-179.00833-179.02640 D30 60.90674 60.96134 60.94024 60.49884 60.51660 D31 -58.08277 -58.01662 -58.05290 -58.48908 -58.47344 D32 -61.10473 -61.14257 -61.28089 -61.81287 -61.90768 D33 178.37392 178.32693 178.19631 177.69430 177.63532 D34 59.38442 59.34897 59.20317 58.70638 58.64528 D35 178.48402 178.71470 179.12026 179.13814 179.48800 D36 -62.32573 -62.07515 -61.65748 -61.63900 -61.28831 D37 57.76573 57.99613 58.40201 58.39300 58.73842 D38 -61.34140 -61.10601 -60.67598 -60.68281 -60.34447 D39 57.84885 58.10414 58.54628 58.54005 58.87923 D40 177.94031 178.17542 178.60577 178.57205 178.90596 D41 58.61282 58.85558 59.25752 59.23205 59.51577 D42 177.80307 178.06573 178.47978 178.45490 178.73947 D43 -62.10547 -61.86299 -61.46073 -61.51310 -61.23380 D44 178.12171 178.07743 178.26945 178.28175 178.45055 D45 -61.85095 -61.94899 -61.80573 -61.83199 -61.69487 D46 57.87146 57.81333 58.00125 58.03105 58.22238 D47 57.05112 57.01075 57.19740 57.19570 57.33609 D48 177.07846 176.98433 177.12222 177.08196 177.19066 D49 -63.19913 -63.25335 -63.07080 -63.05500 -62.89208 D50 -63.21407 -63.27314 -63.05640 -63.04068 -62.84158 D51 56.81326 56.70044 56.86842 56.84558 57.01299 D52 176.53568 176.46276 176.67540 176.70862 176.93025 D53 66.46422 64.94415 63.98923 63.26387 62.43788 D54 -113.08324-114.69289-115.69899-116.44128-117.35313 D55 -172.57774-174.10962-175.06604-175.73334-176.48217 D56 7.87480 6.25334 5.24574 4.56151 3.72683 D57 -52.39612 -53.91052 -54.90448 -55.60988 -56.43788 D58 128.05642 126.45244 125.40729 124.68496 123.77112 D59 -179.51674-179.60407-179.64758-179.66954-179.75255 D60 0.66570 0.55251 0.48606 0.44899 0.34787 D61 0.05306 0.05095 0.05607 0.05018 0.04872 D62 -179.76450-179.79248-179.81029-179.83129-179.85086 D63 179.57544 179.66953 179.71053 179.73520 179.81945 D64 -0.55232 -0.44164 -0.37924 -0.35001 -0.25351 D65 0.01390 0.02129 0.01269 0.02093 0.02192 D66 179.88614 179.91012 179.92292 179.93572 179.94896 D67 -0.07280 -0.07399 -0.07295 -0.06935 -0.06930 D68 -179.94626-179.96425-179.97543-179.98044-179.98718 D69 179.74709 179.77142 179.79509 179.81362 179.83156 D70 -0.12637 -0.11884 -0.10738 -0.09747 -0.08631 D71 0.02420 0.02358 0.01962 0.01625 0.01811 D72 -179.91359-179.92384-179.93459-179.94508-179.94813 D73 179.89752 179.91372 179.92200 179.92725 179.93590 D74 -0.04027 -0.03371 -0.03221 -0.03409 -0.03034 D75 0.04139 0.04718 0.04774 0.05342 0.05111 D76 -179.91964-179.92826-179.93959-179.94942-179.95999 D77 179.97915 179.99458-179.99807-179.98527-179.98267 D78 0.01812 0.01914 0.01459 0.01190 0.00623 D79 -0.06105 -0.07041 -0.06450 -0.07281 -0.07194 D80 -179.93469-179.96046-179.97571-179.98854-179.99979 D81 179.90005 179.90508 179.92286 179.93002 179.93914 D82 0.02642 0.01502 0.01164 0.01429 0.01129 11 12 13 14 15 Eigenvalues -- -796.93654-796.93580-796.93500-796.93419-796.93340 R1 1.33997 1.33996 1.34000 1.34008 1.34024 R2 1.50331 1.50345 1.50371 1.50418 1.50474 R3 1.09101 1.09102 1.09103 1.09102 1.09105 R4 1.52077 1.52216 1.52318 1.52394 1.52427 R5 1.09166 1.09161 1.09156 1.09149 1.09146 R6 1.10218 1.10275 1.10329 1.10378 1.10416 R7 1.54570 1.54549 1.54531 1.54518 1.54517 R8 1.91832 1.91841 1.91888 1.91967 1.92083 R9 1.09608 1.09570 1.09526 1.09478 1.09428 R10 1.09624 1.09623 1.09620 1.09618 1.09615 R11 1.09641 1.09636 1.09632 1.09630 1.09631 R12 1.89526 1.89525 1.89515 1.89493 1.89452 R13 1.89523 1.89554 1.89586 1.89618 1.89649 R14 1.89579 1.89580 1.89581 1.89583 1.89577 R15 1.09647 1.09647 1.09646 1.09646 1.09645 R16 1.09651 1.09653 1.09654 1.09652 1.09650 R17 1.09606 1.09606 1.09606 1.09606 1.09603 R18 1.09634 1.09636 1.09638 1.09640 1.09642 R19 1.09655 1.09654 1.09654 1.09654 1.09655 R20 1.09638 1.09638 1.09636 1.09632 1.09628 R21 1.40861 1.40862 1.40864 1.40866 1.40866 R22 1.40659 1.40658 1.40656 1.40654 1.40653 R23 1.39507 1.39508 1.39507 1.39507 1.39506 R24 1.08891 1.08891 1.08891 1.08890 1.08890 R25 1.39660 1.39660 1.39659 1.39659 1.39658 R26 1.08731 1.08731 1.08730 1.08730 1.08730 R27 1.39504 1.39504 1.39503 1.39503 1.39503 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39692 1.39692 1.39693 1.39694 1.39694 R30 1.08732 1.08732 1.08732 1.08732 1.08732 R31 1.08760 1.08759 1.08758 1.08756 1.08755 R32 1.09897 1.09907 1.09918 1.09926 1.09931 R33 1.09837 1.09823 1.09801 1.09769 1.09743 R34 1.09373 1.09366 1.09358 1.09360 1.09351 A1 127.17415 127.23686 127.36855 127.59304 127.98312 A2 117.66990 117.61146 117.50014 117.32402 117.07125 A3 115.13250 115.11502 115.07897 115.01839 114.87157 A4 126.69082 126.80847 127.07445 127.48139 128.06338 A5 116.11438 115.92838 115.70559 115.46021 115.17247 A6 116.92368 116.99388 116.96284 116.83576 116.58821 A7 108.62951 108.61459 108.63772 108.65959 108.68225 A8 112.17123 112.54242 112.96910 113.43231 113.92736 A9 111.39932 111.33789 111.21940 111.02610 110.81358 A10 108.90049 109.05303 109.19318 109.25833 109.24957 A11 103.32656 103.08829 102.88663 102.84064 102.87973 A12 111.96387 111.71433 111.40152 111.05323 110.68061 A13 111.42369 111.69867 112.01136 112.33238 112.62490 A14 111.34572 111.26167 111.16131 111.05689 110.95519 A15 110.98172 110.89521 110.80441 110.71774 110.64444 A16 108.01356 107.91919 107.80716 107.67001 107.52898 A17 107.05626 107.04395 107.03372 107.03986 107.06139 A18 107.83111 107.82752 107.82100 107.81390 107.80807 A19 110.62674 110.67048 110.69878 110.64459 110.54403 A20 109.04404 109.07372 109.12978 109.22867 109.36080 A21 108.76689 108.76470 108.75525 108.76143 108.75525 A22 109.46712 109.43032 109.40107 109.42403 109.41854 A23 109.72815 109.74581 109.78426 109.82721 109.92363 A24 109.18242 109.12933 109.04370 108.92570 108.80913 A25 111.24907 111.27191 111.30264 111.37514 111.47688 A26 110.83864 110.81014 110.76267 110.71260 110.57202 A27 112.22195 112.21738 112.21787 112.17607 112.17137 A28 107.24874 107.26407 107.28432 107.31570 107.35659 A29 107.71128 107.71586 107.71899 107.71701 107.72572 A30 107.34099 107.33197 107.32575 107.31725 107.31303 A31 111.00737 110.94514 110.86982 110.77552 110.67353 A32 111.52114 111.52973 111.53296 111.51624 111.52289 A33 111.33848 111.42448 111.53162 111.67910 111.81718 A34 107.47915 107.47136 107.46142 107.44792 107.43675 A35 107.87378 107.83510 107.79653 107.75382 107.70453 A36 107.42918 107.44088 107.45156 107.46794 107.48164 A37 120.52983 120.53397 120.52793 120.52022 120.52118 A38 122.25270 122.25040 122.25786 122.26673 122.26332 A39 117.21735 117.21560 117.21421 117.21289 117.21497 A40 121.63024 121.63137 121.63276 121.63382 121.63312 A41 119.84844 119.85266 119.85681 119.85965 119.86163 A42 118.52126 118.51593 118.51040 118.50651 118.50524 A43 119.96035 119.96005 119.95920 119.95870 119.95796 A44 119.96696 119.96660 119.96643 119.96629 119.96606 A45 120.07265 120.07331 120.07432 120.07498 120.07595 A46 119.60199 119.60178 119.60172 119.60135 119.60236 A47 120.17713 120.17713 120.17697 120.17717 120.17647 A48 120.22087 120.22108 120.22131 120.22148 120.22117 A49 120.04202 120.04237 120.04303 120.04357 120.04363 A50 120.07003 120.06974 120.06923 120.06924 120.06897 A51 119.88794 119.88789 119.88773 119.88718 119.88738 A52 121.54799 121.54879 121.54902 121.54960 121.54790 A53 119.80073 119.80225 119.80290 119.80356 119.80261 A54 118.65125 118.64893 118.64805 118.64682 118.64946 A55 111.09086 111.23994 111.41577 111.59092 111.73004 A56 110.79499 110.66883 110.53077 110.41130 110.28171 A57 112.50727 112.47229 112.43086 112.40155 112.44158 A58 106.43362 106.44244 106.46962 106.50885 106.53935 A59 107.82347 107.85562 107.87734 107.86652 107.85186 A60 107.93156 107.90409 107.85987 107.80409 107.73376 D1 -5.60028 -6.33341 -7.06466 -7.54044 -7.76836 D2 -179.39848 179.84528 178.97870 178.09566 177.26133 D3 176.25666 175.98857 175.71107 175.54512 175.54386 D4 2.45847 2.16726 1.75442 1.18122 0.57355 D5 116.89138 115.15647 112.71221 109.34041 106.56480 D6 -125.02143-126.73143-129.11901-132.40795-135.14145 D7 -4.10095 -5.95960 -8.52913 -11.99253 -14.87877 D8 -64.92516 -67.11588 -70.00612 -73.68466 -76.68598 D9 53.16203 50.99623 48.16267 44.56698 41.60778 D10 174.08251 171.76806 168.75255 164.98240 161.87045 D11 49.99983 54.99982 59.99985 64.99993 69.99998 D12 -70.43145 -65.84847 -61.31721 -56.72064 -52.05794 D13 163.16384 167.83712 172.54639 177.40226-177.64969 D14 -136.24602-131.23655-126.10975-120.70322-115.09054 D15 103.32270 107.91516 112.57319 117.57621 122.85155 D16 -23.08201 -18.39925 -13.56322 -8.30089 -2.74021 D17 59.09019 59.18680 59.51323 60.20791 61.23380 D18 179.75418 179.86139-179.80988-179.14272-178.16776 D19 -60.11446 -60.12607 -59.93270 -59.40058 -58.54755 D20 -61.18387 -61.40985 -61.48903 -61.17771 -60.51090 D21 59.48011 59.26474 59.18786 59.47166 60.08753 D22 179.61148 179.27728 179.06503 179.21381 179.70775 D23 -174.81120-174.70157-174.44784-173.92943-173.10416 D24 -54.14721 -54.02698 -53.77095 -53.28005 -52.50572 D25 65.98415 65.98556 66.10623 66.46209 67.11449 D26 64.73887 65.03278 65.38778 65.82520 66.13910 D27 -55.70159 -55.40838 -55.07080 -54.69145 -54.39251 D28 -174.67532-174.33400-173.92006-173.45917-173.09240 D29 -178.81065-178.69390-178.47559-178.12346-177.85600 D30 60.74889 60.86494 61.06583 61.35989 61.61239 D31 -58.22484 -58.06068 -57.78343 -57.40784 -57.08749 D32 -61.77960 -61.73602 -61.61044 -61.36529 -61.25340 D33 177.77994 177.82282 177.93098 178.11806 178.21499 D34 58.80621 58.89721 59.08172 59.35034 59.51510 D35 179.90435-179.77850-179.33182-178.64805-177.94729 D36 -60.85802 -60.52545 -60.06455 -59.32704 -58.60152 D37 59.14282 59.44112 59.86168 60.52585 61.14652 D38 -59.90796 -59.55018 -59.03500 -58.24790 -57.45015 D39 59.32966 59.70287 60.23227 61.07310 61.89561 D40 179.33050 179.66944-179.84150-179.07400-178.35635 D41 59.89297 60.17383 60.58955 61.27235 61.98262 D42 179.13059 179.42688 179.85682-179.40664-178.67161 D43 -60.86857 -60.60655 -60.21694 -59.55375 -58.92357 D44 178.61667 178.73422 178.97566 179.34151 179.88440 D45 -61.56274 -61.49125 -61.31091 -61.03640 -60.57138 D46 58.41883 58.56969 58.83914 59.22436 59.80679 D47 57.46624 57.53438 57.72430 58.08084 58.66828 D48 177.28683 177.30892 177.43774 177.70293 178.21251 D49 -62.73160 -62.63015 -62.41221 -62.03631 -61.40932 D50 -62.66901 -62.56775 -62.35502 -61.99310 -61.44921 D51 57.15158 57.20678 57.35841 57.62899 58.09502 D52 177.13315 177.26772 177.50847 177.88976 178.47319 D53 61.82116 61.39711 60.86356 60.13440 59.43729 D54 -118.04720-118.53494-119.15484-120.01314-120.83735 D55 -177.04044-177.40135-177.88243-178.64783-179.41300 D56 3.09119 2.66660 2.09918 1.20464 0.31236 D57 -57.06581 -57.49363 -58.03971 -58.82342 -59.60874 D58 123.06583 122.57432 121.94189 121.02904 120.11662 D59 -179.82871-179.88752-179.97286 179.89961 179.76618 D60 0.26024 0.19055 0.09344 -0.05619 -0.19894 D61 0.04611 0.04786 0.04463 0.03989 0.02732 D62 -179.86495-179.87407-179.88906-179.91591-179.93780 D63 179.89661 179.95662-179.95511-179.82141-179.68444 D64 -0.17180 -0.10833 -0.01721 0.11977 0.25610 D65 0.02411 0.02244 0.02707 0.03568 0.04952 D66 179.95571 179.95749 179.96497 179.97686 179.99006 D67 -0.06792 -0.06878 -0.06873 -0.07087 -0.06585 D68 -179.98910-179.99121-179.99508 179.99740 179.99551 D69 179.84428 179.85416 179.86583 179.88550 179.89972 D70 -0.07690 -0.06827 -0.06052 -0.04622 -0.03891 D71 0.01848 0.01832 0.02017 0.02555 0.02730 D72 -179.95172-179.95378-179.95599-179.95626-179.95838 D73 179.93958 179.94067 179.94644 179.95720 179.96587 D74 -0.03062 -0.03143 -0.02972 -0.02461 -0.01981 D75 0.05032 0.05055 0.05007 0.04849 0.04800 D76 -179.96908-179.97533-179.98249-179.99154-179.99642 D77 -179.97950-179.97736-179.97378-179.96971-179.96633 D78 0.00110 -0.00325 -0.00634 -0.00973 -0.01074 D79 -0.07247 -0.07176 -0.07462 -0.08022 -0.08783 D80 179.99517 179.99247 179.98678 179.97794 179.97097 D81 179.94689 179.95408 179.95788 179.95973 179.95651 D82 0.01453 0.01830 0.01929 0.01789 0.01531 16 17 18 19 20 Eigenvalues -- -796.93269-796.93210-796.93172-796.93161-796.93201 R1 1.34050 1.34083 1.34120 1.34199 1.34247 R2 1.50541 1.50632 1.50768 1.50430 1.50465 R3 1.09108 1.09106 1.09093 1.09198 1.09202 R4 1.52419 1.52361 1.52234 1.52116 1.51872 R5 1.09142 1.09138 1.09134 1.09165 1.09177 R6 1.10443 1.10466 1.10477 1.10442 1.10465 R7 1.54522 1.54528 1.54541 1.54628 1.54484 R8 1.92212 1.92335 1.92465 1.92509 1.92542 R9 1.09383 1.09352 1.09326 1.09429 1.09490 R10 1.09614 1.09614 1.09618 1.09624 1.09618 R11 1.09630 1.09629 1.09630 1.09573 1.09573 R12 1.89405 1.89358 1.89336 1.89276 1.89252 R13 1.89675 1.89698 1.89687 1.89706 1.89712 R14 1.89582 1.89589 1.89581 1.89588 1.89585 R15 1.09643 1.09642 1.09636 1.09635 1.09633 R16 1.09647 1.09645 1.09647 1.09642 1.09645 R17 1.09601 1.09596 1.09594 1.09599 1.09596 R18 1.09644 1.09647 1.09645 1.09646 1.09646 R19 1.09656 1.09656 1.09652 1.09658 1.09660 R20 1.09622 1.09618 1.09608 1.09602 1.09602 R21 1.40867 1.40867 1.40860 1.40861 1.40864 R22 1.40652 1.40651 1.40675 1.40669 1.40664 R23 1.39506 1.39507 1.39511 1.39507 1.39504 R24 1.08890 1.08890 1.08883 1.08888 1.08891 R25 1.39658 1.39658 1.39650 1.39656 1.39659 R26 1.08730 1.08729 1.08729 1.08729 1.08729 R27 1.39503 1.39503 1.39512 1.39507 1.39507 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39695 1.39695 1.39688 1.39695 1.39697 R30 1.08731 1.08731 1.08731 1.08731 1.08731 R31 1.08753 1.08753 1.08759 1.08761 1.08762 R32 1.09932 1.09928 1.09908 1.09917 1.09884 R33 1.09718 1.09684 1.09632 1.09869 1.09923 R34 1.09329 1.09304 1.09303 1.08932 1.08892 A1 128.48213 128.99402 129.43500 131.51209 131.95589 A2 116.76980 116.44899 116.12758 115.38054 115.14971 A3 114.67482 114.49642 114.40214 113.10406 112.89439 A4 128.76814 129.50814 130.22020 132.47495 133.22987 A5 114.88100 114.62145 114.43915 113.67596 113.57960 A6 116.22923 115.80282 115.32423 113.79281 113.01720 A7 108.66254 108.56803 108.43936 107.51981 106.82402 A8 114.43157 114.90628 115.31158 116.43761 116.94511 A9 110.63549 110.49053 110.58336 110.41106 110.52536 A10 109.12249 108.88704 108.44160 107.06060 106.38232 A11 103.02815 103.26434 103.51804 104.73427 105.27295 A12 110.31928 110.05622 109.85088 109.94049 110.10509 A13 112.86693 113.03298 113.03520 112.60138 112.27178 A14 110.87276 110.81458 110.80270 110.90849 110.74377 A15 110.60184 110.59712 110.66551 111.09092 111.40426 A16 107.36615 107.19919 107.03849 106.49609 106.62183 A17 107.10328 107.17102 107.28507 107.67290 107.80185 A18 107.80419 107.79322 107.77743 107.82737 107.76055 A19 110.43098 110.35221 110.26064 110.04310 109.98123 A20 109.55514 109.77092 110.06409 110.36795 110.49961 A21 108.68983 108.59624 108.49718 108.39776 108.32717 A22 109.47705 109.49778 109.44346 109.55271 109.46768 A23 110.00505 110.07234 110.19328 110.23277 110.28047 A24 108.65251 108.52061 108.35205 108.21781 108.25915 A25 111.58054 111.63566 111.52964 111.60310 111.58464 A26 110.46965 110.38100 110.29119 110.19437 110.12142 A27 112.11179 112.07819 112.24263 112.16258 112.20411 A28 107.40775 107.44997 107.57160 107.61296 107.63539 A29 107.73410 107.74845 107.75639 107.79036 107.79189 A30 107.31525 107.32970 107.23296 107.26692 107.29556 A31 110.54857 110.42092 110.33951 110.23615 110.18380 A32 111.51274 111.54514 111.81758 111.79460 111.90484 A33 111.99933 112.14049 112.07728 112.18783 112.08883 A34 107.42157 107.41005 107.42644 107.40508 107.38941 A35 107.64805 107.58416 107.51311 107.47580 107.48554 A36 107.50111 107.52528 107.44381 107.51632 107.56501 A37 120.51037 120.50666 120.42586 120.40367 120.36579 A38 122.27293 122.27358 122.34561 122.35767 122.39076 A39 117.21577 117.21846 117.22760 117.23843 117.24336 A40 121.63334 121.63114 121.62063 121.61460 121.61413 A41 119.86283 119.86462 119.85065 119.84598 119.83853 A42 118.50383 118.50424 118.52838 118.53918 118.54713 A43 119.95707 119.95715 119.96195 119.96021 119.95706 A44 119.96603 119.96634 119.96838 119.97423 119.97782 A45 120.07688 120.07650 120.06959 120.06551 120.06508 A46 119.60295 119.60432 119.61293 119.61858 119.62024 A47 120.17608 120.17552 120.17674 120.17299 120.17127 A48 120.22097 120.22016 120.21028 120.20840 120.20846 A49 120.04395 120.04324 120.03559 120.03233 120.03421 A50 120.06834 120.06846 120.06959 120.07157 120.07208 A51 119.88769 119.88826 119.89480 119.89609 119.89371 A52 121.54684 121.54562 121.54122 121.53579 121.53096 A53 119.80148 119.80020 119.79988 119.79612 119.80139 A54 118.65166 118.65417 118.65872 118.66794 118.66749 A55 111.83228 111.94989 112.05755 110.83940 110.46214 A56 110.16013 110.06690 110.04775 109.83148 110.02778 A57 112.51947 112.57261 112.56760 113.91785 114.11644 A58 106.56678 106.61199 106.71424 106.24605 106.19504 A59 107.82255 107.76382 107.63997 107.93884 107.91757 A60 107.67070 107.60057 107.53674 107.73407 107.77858 D1 -7.58181 -6.94267 -5.43551 -0.13139 2.68389 D2 176.62229 176.21021 176.12860 176.91281 177.45176 D3 175.72179 176.06999 176.86879-179.41279-177.35393 D4 -0.07411 -0.77714 -1.56710 -2.36859 -2.58606 D5 103.86626 100.10820 94.10392 118.39686 124.47592 D6 -137.82023-141.50835-147.32895-124.50622-118.59636 D7 -17.67005 -21.47648 -27.39461 -3.56423 2.68592 D8 -79.37958 -82.85589 -88.16784 -62.30899 -55.48692 D9 38.93392 35.52756 30.39929 54.78792 61.44081 D10 159.08410 155.55943 150.33363 175.72991-177.27692 D11 74.99997 79.99999 84.99994 90.00015 95.00005 D12 -47.22276 -42.17218 -36.77337 -30.03621 -23.96287 D13 -172.57681-167.42317-162.14396-156.29378-150.97985 D14 -109.25178-103.18368 -96.57542 -87.04140 -79.78995 D15 128.52548 134.64415 141.65127 152.92225 161.24713 D16 3.17144 9.39317 16.28068 26.66467 34.23015 D17 62.73741 64.57740 66.81420 73.61046 70.83068 D18 -176.76497-175.06678-173.04362-167.16146-170.11375 D19 -57.23097 -55.58724 -53.54708 -47.25363 -50.19252 D20 -59.23437 -57.42227 -54.95791 -46.67189 -48.36905 D21 61.26325 62.93355 65.18428 72.55619 70.68652 D22 -179.20275-177.58691-175.31918-167.53598-169.39225 D23 -171.74262-169.94558-167.43786-159.89721-161.94676 D24 -51.24499 -49.58976 -47.29567 -40.66914 -42.89119 D25 68.28901 69.88979 72.20086 79.23869 77.03004 D26 66.55451 66.79962 67.22671 67.91204 69.41322 D27 -54.10324 -53.97286 -53.60896 -53.11573 -51.55334 D28 -172.68798-172.46765-172.01031-171.47045-169.99189 D29 -177.46268-177.26556-176.81085-176.62137-175.58801 D30 61.87956 61.96196 62.35348 62.35086 63.44543 D31 -56.70518 -56.53283 -56.04786 -56.00386 -54.99312 D32 -61.08817 -61.15477 -61.17182 -61.90572 -61.30166 D33 178.25407 178.07274 177.99251 177.06651 177.73178 D34 59.66934 59.57795 59.59117 58.71179 59.29324 D35 -177.50139-177.45670-179.44523-179.66377-179.04105 D36 -58.09168 -58.01697 -59.98113 -60.16436 -59.57374 D37 61.54988 61.56056 59.52124 59.26297 59.86751 D38 -56.79698 -56.52110 -58.23894 -58.14847 -57.45669 D39 62.61273 62.91863 61.22516 61.35093 62.01062 D40 -177.74571-177.50384-179.27247-179.22174-178.54813 D41 62.52941 62.69728 60.81280 60.83000 61.54906 D42 -178.06088-177.86298-179.72310-179.67059-178.98363 D43 -58.41932 -58.28545 -60.22074 -60.24326 -59.54239 D44 -179.20216-178.05730-176.75733-175.15151-174.30560 D45 -59.76686 -58.70006 -57.25638 -55.76144 -54.89870 D46 60.75556 61.97477 63.46204 65.11252 66.04656 D47 59.56246 60.65536 61.91752 63.52892 64.42284 D48 178.99776-179.98741-178.58152-177.08101-176.17026 D49 -60.47983 -59.31257 -57.86311 -56.20704 -55.22500 D50 -60.59429 -59.51578 -58.26675 -56.68672 -55.82556 D51 58.84101 59.84146 61.23421 62.70335 63.58133 D52 179.36343-179.48371-178.04737-176.42268-175.47340 D53 58.88474 58.49593 68.60708 67.09849 66.36753 D54 -121.47698-121.93083-111.03285-112.72108-113.52355 D55 179.90446 179.40138-170.58827-172.40180-173.22378 D56 -0.45725 -1.02538 9.77181 7.77863 6.88514 D57 -60.26708 -60.78559 -50.87300 -52.61235 -53.48441 D58 119.37121 118.78765 129.48708 127.56809 126.62452 D59 179.68181 179.60690-179.56729-179.76015-179.84009 D60 -0.31226 -0.40703 0.64681 0.42146 0.33153 D61 0.02572 0.01266 0.09059 0.06842 0.05645 D62 -179.96835 179.99872-179.69531-179.74996-179.77193 D63 -179.59286-179.51839 179.60579 179.81034 179.89296 D64 0.35615 0.44287 -0.54874 -0.33466 -0.25529 D65 0.05672 0.06815 -0.04503 -0.01463 -0.00133 D66 -179.99428-179.97060 179.80044 179.84037 179.85042 D67 -0.07051 -0.06472 -0.06004 -0.05596 -0.04932 D68 179.98047 179.97441-179.95665-179.97420-179.97351 D69 179.92363 179.94903 179.72860 179.76472 179.78121 D70 -0.02539 -0.01184 -0.16801 -0.15351 -0.14298 D71 0.03275 0.03634 -0.01900 -0.01226 -0.01439 D72 -179.96402-179.97107-179.94243-179.94752-179.94893 D73 179.98172 179.99716 179.87751 179.90591 179.90974 D74 -0.01506 -0.01025 -0.04592 -0.02936 -0.02481 D75 0.04802 0.04286 0.06362 0.06496 0.06841 D76 179.99146 179.97925-179.89159-179.90491-179.90665 D77 -179.95521-179.94973 179.98702-179.99980-179.99707 D78 -0.01177 -0.01334 0.03182 0.03033 0.02787 D79 -0.09434 -0.09690 -0.03096 -0.05154 -0.06087 D80 179.95608 179.94141-179.87814-179.90812-179.91425 D81 179.96212 179.96659 179.92433 179.91838 179.91424 D82 0.01254 0.00491 0.07714 0.06180 0.06086 21 22 23 24 25 Eigenvalues -- -796.93257-796.93318-796.93380-796.93438-796.93491 R1 1.34277 1.34294 1.34301 1.34311 1.34318 R2 1.50502 1.50527 1.50538 1.50542 1.50545 R3 1.09199 1.09196 1.09192 1.09188 1.09183 R4 1.51675 1.51509 1.51373 1.51254 1.51167 R5 1.09190 1.09201 1.09206 1.09208 1.09207 R6 1.10481 1.10482 1.10471 1.10453 1.10424 R7 1.54333 1.54223 1.54140 1.54080 1.54048 R8 1.92597 1.92648 1.92698 1.92740 1.92779 R9 1.09523 1.09553 1.09578 1.09601 1.09619 R10 1.09608 1.09596 1.09586 1.09574 1.09562 R11 1.09580 1.09578 1.09574 1.09563 1.09556 R12 1.89236 1.89227 1.89221 1.89210 1.89196 R13 1.89696 1.89676 1.89654 1.89634 1.89617 R14 1.89577 1.89569 1.89568 1.89569 1.89569 R15 1.09631 1.09630 1.09631 1.09631 1.09633 R16 1.09646 1.09645 1.09641 1.09637 1.09632 R17 1.09595 1.09596 1.09597 1.09597 1.09597 R18 1.09647 1.09647 1.09647 1.09646 1.09646 R19 1.09662 1.09665 1.09666 1.09668 1.09669 R20 1.09601 1.09599 1.09598 1.09597 1.09597 R21 1.40865 1.40867 1.40867 1.40869 1.40870 R22 1.40662 1.40659 1.40658 1.40655 1.40651 R23 1.39505 1.39505 1.39507 1.39506 1.39506 R24 1.08894 1.08896 1.08899 1.08901 1.08904 R25 1.39659 1.39660 1.39659 1.39660 1.39661 R26 1.08729 1.08729 1.08729 1.08729 1.08729 R27 1.39508 1.39509 1.39511 1.39510 1.39509 R28 1.08708 1.08708 1.08707 1.08707 1.08707 R29 1.39695 1.39694 1.39692 1.39691 1.39691 R30 1.08731 1.08731 1.08731 1.08731 1.08731 R31 1.08762 1.08761 1.08760 1.08758 1.08757 R32 1.09874 1.09871 1.09882 1.09887 1.09892 R33 1.09939 1.09939 1.09932 1.09930 1.09923 R34 1.08881 1.08879 1.08877 1.08881 1.08885 A1 132.14310 132.20829 132.20232 132.16046 132.07291 A2 115.04100 114.99612 115.00295 115.02006 115.06067 A3 112.81475 112.79131 112.78839 112.81307 112.85932 A4 133.63696 133.90354 134.03449 134.08774 134.07726 A5 113.59408 113.66613 113.79211 113.91799 114.04649 A6 112.55009 112.20133 111.97904 111.84989 111.78102 A7 106.40111 106.07735 105.88166 105.75424 105.66670 A8 117.26950 117.53636 117.73235 117.88334 117.99383 A9 110.50433 110.40653 110.28546 110.13661 109.92986 A10 106.11024 105.93274 105.92913 105.97002 106.03358 A11 105.45898 105.59034 105.53166 105.38885 105.29142 A12 110.26456 110.42821 110.57193 110.75628 110.94659 A13 112.08929 111.93497 111.82435 111.71658 111.61479 A14 110.56655 110.40183 110.29129 110.19299 110.10655 A15 111.62593 111.84657 112.00812 112.15944 112.31921 A16 106.81231 107.00336 107.16502 107.32124 107.45835 A17 107.84319 107.85033 107.84061 107.82689 107.81032 A18 107.67230 107.57628 107.48667 107.40202 107.31147 A19 109.91486 109.83458 109.80873 109.79055 109.74986 A20 110.50847 110.47834 110.42863 110.33996 110.22003 A21 108.33100 108.36997 108.39121 108.42620 108.49352 A22 109.39736 109.36173 109.34816 109.35875 109.39073 A23 110.34643 110.40162 110.42155 110.44866 110.46430 A24 108.32073 108.37557 108.42462 108.45907 108.50496 A25 111.59436 111.60192 111.58690 111.58407 111.59553 A26 110.00537 109.90023 109.85469 109.80102 109.74965 A27 112.26666 112.34124 112.39055 112.43668 112.45931 A28 107.66139 107.68068 107.69208 107.70143 107.70118 A29 107.79168 107.78686 107.77230 107.75605 107.74134 A30 107.31501 107.32360 107.33847 107.35599 107.38896 A31 110.17454 110.19019 110.21039 110.24460 110.29035 A32 111.96356 111.97852 111.99455 111.97933 111.92760 A33 111.98991 111.91398 111.84141 111.78558 111.74326 A34 107.37541 107.36501 107.35947 107.35292 107.34682 A35 107.51180 107.54568 107.57375 107.60780 107.64217 A36 107.60524 107.63047 107.64720 107.65977 107.68374 A37 120.35628 120.35381 120.35542 120.36358 120.38524 A38 122.39580 122.39335 122.39119 122.38110 122.35674 A39 117.24785 117.25276 117.25331 117.25528 117.25800 A40 121.61175 121.60830 121.60797 121.60517 121.60284 A41 119.83681 119.83611 119.83931 119.84390 119.84959 A42 118.55126 118.55544 118.55259 118.55081 118.54747 A43 119.95580 119.95538 119.95501 119.95570 119.95557 A44 119.97852 119.98089 119.97795 119.97956 119.97949 A45 120.06564 120.06369 120.06700 120.06469 120.06490 A46 119.62145 119.62263 119.62165 119.62205 119.62238 A47 120.17077 120.16880 120.17052 120.16841 120.16719 A48 120.20775 120.20855 120.20781 120.20953 120.21042 A49 120.03511 120.03529 120.03676 120.03576 120.03597 A50 120.07155 120.07109 120.06993 120.07040 120.06949 A51 119.89333 119.89362 119.89331 119.89384 119.89454 A52 121.52798 121.52558 121.52524 121.52598 121.52516 A53 119.80175 119.79960 119.79596 119.78865 119.78307 A54 118.67012 118.67467 118.67864 118.68521 118.69163 A55 110.33219 110.22584 110.19143 110.18715 110.17399 A56 110.12866 110.21272 110.24509 110.28883 110.33312 A57 114.18124 114.19249 114.19969 114.18764 114.15082 A58 106.16483 106.17629 106.17739 106.16106 106.16529 A59 107.89264 107.86717 107.84772 107.82451 107.80987 A60 107.79228 107.81816 107.83091 107.84154 107.85980 D1 3.78161 4.46834 4.41450 4.01046 3.53501 D2 177.87154 178.40025 178.81101 179.17417 179.60456 D3 -176.64321-176.35289-176.58393-176.99284-177.52054 D4 -2.55328 -2.42098 -2.18741 -1.82912 -1.45100 D5 125.99111 125.88584 124.83702 124.21184 123.18112 D6 -117.13514-117.23964-118.28834-118.90985-119.91674 D7 4.28582 4.28617 3.28359 2.70042 1.72465 D8 -53.59134 -53.30681 -54.18151 -54.80186 -55.78120 D9 63.28241 63.56771 62.69313 62.07645 61.12095 D10 -175.29663-174.90648-175.73494-176.31329-177.23766 D11 100.00014 105.00020 110.00014 115.00009 120.00012 D12 -18.49891 -13.19280 -8.16062 -3.20869 1.70895 D13 -146.00078-141.06820-136.29858-131.60171-126.85584 D14 -74.13565 -68.99724 -64.47097 -60.23693 -56.13468 D15 167.36530 172.80975 177.36828-178.44571-174.42585 D16 39.86344 44.93436 49.23031 53.16127 57.00936 D17 67.34376 63.95294 61.28500 58.78904 56.30448 D18 -173.59960-176.96067-179.57066 177.99475 175.55951 D19 -53.76212 -57.20994 -59.90157 -62.41042 -64.91417 D20 -51.31099 -54.31732 -56.85047 -59.30517 -61.79238 D21 67.74565 64.76907 62.29387 59.90055 57.46265 D22 -172.41687-175.48020-178.03705 179.49538 176.98897 D23 -165.03851-168.18205-170.71326-173.11103-175.61007 D24 -45.98188 -49.09566 -51.56892 -53.90532 -56.35503 D25 73.85560 70.65507 68.10016 65.68951 63.17128 D26 69.84440 69.84524 69.92164 69.91873 69.65499 D27 -50.99678 -50.87993 -50.73804 -50.68578 -50.88686 D28 -169.51759-169.47350-169.37519-169.33435-169.56197 D29 -175.56086-175.91418-176.15406-176.44907-176.95925 D30 63.59797 63.36066 63.18626 62.94642 62.49890 D31 -54.92285 -55.23292 -55.45089 -55.70215 -56.17621 D32 -61.41857 -61.83212 -62.03968 -62.27661 -62.67530 D33 177.74026 177.44272 177.30064 177.11888 176.78284 D34 59.21944 58.84914 58.66348 58.47031 58.10774 D35 -178.17641-177.45898-176.97942-176.54444-176.09928 D36 -58.74693 -58.06982 -57.61556 -57.20593 -56.78750 D37 60.68110 61.34633 61.82045 62.24567 62.68546 D38 -56.66849 -56.06197 -55.66882 -55.34808 -55.05628 D39 62.76098 63.32718 63.69505 63.99043 64.25551 D40 -177.81099-177.25666-176.86894-176.55797-176.27154 D41 62.40950 63.09490 63.55206 63.93834 64.31622 D42 -178.16103-177.51594-177.08407-176.72315-176.37200 D43 -58.73299 -58.09979 -57.64806 -57.27155 -56.89904 D44 -174.30149-174.60880-174.97791-175.41648-175.94024 D45 -54.88030 -55.18049 -55.53259 -55.96634 -56.50079 D46 66.08840 65.77738 65.40664 64.93866 64.36859 D47 64.54964 64.38436 64.08759 63.72076 63.30245 D48 -176.02917-176.18734-176.46709-176.82910-177.25810 D49 -55.06047 -55.22947 -55.52786 -55.92411 -56.38872 D50 -55.77441 -56.01864 -56.36113 -56.78798 -57.27214 D51 63.64678 63.40967 63.08419 62.66216 62.16732 D52 -175.38453-175.63246-175.97658-176.43284-176.96331 D53 65.77024 65.35304 65.07258 64.72707 63.23274 D54 -114.13373-114.54422-114.82275-115.19232-116.80134 D55 -173.86027-174.31826-174.60509-174.93461-176.42715 D56 6.23576 5.78448 5.49957 5.14600 3.53877 D57 -54.12972 -54.56458 -54.82576 -55.10475 -56.52021 D58 125.96631 125.53817 125.27890 124.97586 123.44571 D59 -179.85812-179.86053-179.86796-179.89827 179.99548 D60 0.29856 0.28047 0.26707 0.23077 0.10831 D61 0.05067 0.04188 0.03263 0.02515 0.02786 D62 -179.79265-179.81711-179.83235-179.84581-179.85931 D63 179.91836 179.92557 179.93461 179.96713-179.91709 D64 -0.22780 -0.21856 -0.21201 -0.18056 -0.05955 D65 0.01157 0.02530 0.03621 0.04537 0.04984 D66 179.86541 179.88117 179.88959 179.89768 179.90738 D67 -0.05243 -0.05216 -0.05079 -0.05214 -0.05821 D68 -179.97772-179.97927-179.97641-179.97457-179.98541 D69 179.79284 179.80859 179.81587 179.82044 179.83039 D70 -0.13245 -0.11853 -0.10975 -0.10199 -0.09682 D71 -0.00920 -0.00549 -0.00027 0.00850 0.01071 D72 -179.94990-179.94997-179.94820-179.94344-179.94706 D73 179.91603 179.92156 179.92528 179.93086 179.93785 D74 -0.02467 -0.02292 -0.02265 -0.02108 -0.01992 D75 0.07020 0.07135 0.06776 0.06064 0.06547 D76 -179.91224-179.91861-179.92231-179.92780-179.93441 D77 -179.98912-179.98419-179.98434-179.98744-179.97677 D78 0.02844 0.02585 0.02560 0.02412 0.02334 D79 -0.07200 -0.08217 -0.08686 -0.08888 -0.09719 D80 -179.92745-179.93961-179.94183-179.94278-179.95624 D81 179.91047 179.90781 179.90323 179.89958 179.90270 D82 0.05502 0.05037 0.04825 0.04568 0.04365 26 27 28 29 30 Eigenvalues -- -796.93538-796.93576-796.93606-796.93630-796.93645 R1 1.34322 1.34324 1.34321 1.34318 1.34311 R2 1.50537 1.50522 1.50507 1.50498 1.50490 R3 1.09178 1.09172 1.09165 1.09159 1.09151 R4 1.51108 1.51067 1.51058 1.51066 1.51106 R5 1.09205 1.09198 1.09185 1.09172 1.09157 R6 1.10389 1.10351 1.10298 1.10250 1.10194 R7 1.54045 1.54050 1.54097 1.54135 1.54195 R8 1.92809 1.92841 1.92830 1.92819 1.92827 R9 1.09635 1.09650 1.09662 1.09670 1.09676 R10 1.09551 1.09545 1.09543 1.09538 1.09538 R11 1.09547 1.09537 1.09521 1.09509 1.09491 R12 1.89179 1.89162 1.89154 1.89147 1.89167 R13 1.89603 1.89582 1.89550 1.89524 1.89490 R14 1.89572 1.89577 1.89576 1.89583 1.89581 R15 1.09635 1.09639 1.09639 1.09641 1.09642 R16 1.09625 1.09616 1.09614 1.09607 1.09602 R17 1.09599 1.09598 1.09596 1.09595 1.09597 R18 1.09644 1.09642 1.09640 1.09638 1.09635 R19 1.09671 1.09672 1.09672 1.09672 1.09670 R20 1.09598 1.09598 1.09597 1.09597 1.09594 R21 1.40869 1.40868 1.40869 1.40871 1.40869 R22 1.40649 1.40649 1.40648 1.40648 1.40661 R23 1.39508 1.39508 1.39507 1.39506 1.39506 R24 1.08903 1.08904 1.08907 1.08910 1.08897 R25 1.39662 1.39661 1.39663 1.39664 1.39659 R26 1.08729 1.08729 1.08729 1.08730 1.08731 R27 1.39508 1.39508 1.39508 1.39508 1.39514 R28 1.08707 1.08707 1.08707 1.08707 1.08707 R29 1.39691 1.39691 1.39691 1.39691 1.39685 R30 1.08731 1.08731 1.08731 1.08732 1.08732 R31 1.08756 1.08755 1.08753 1.08753 1.08758 R32 1.09898 1.09906 1.09907 1.09904 1.09898 R33 1.09913 1.09908 1.09905 1.09902 1.09909 R34 1.08893 1.08905 1.08924 1.08945 1.08979 A1 131.93327 131.77125 131.53962 131.33274 131.07415 A2 115.12279 115.19756 115.30687 115.40969 115.54408 A3 112.93660 113.02615 113.14818 113.25433 113.38066 A4 134.00539 133.87049 133.65323 133.39435 133.07229 A5 114.17516 114.30499 114.45075 114.58141 114.71373 A6 111.76648 111.80434 111.88970 112.02424 112.20986 A7 105.60328 105.58279 105.54827 105.55842 105.59872 A8 118.07836 118.12961 118.09693 118.01412 117.86061 A9 109.67072 109.55723 109.52225 109.50880 109.56746 A10 106.10701 106.23514 106.25464 106.36222 106.42220 A11 105.25394 104.98980 104.87091 104.58817 104.29589 A12 111.13634 111.31074 111.48709 111.70736 111.95401 A13 111.53534 111.47600 111.38371 111.29776 111.20437 A14 110.02316 109.97360 109.92415 109.91539 109.92138 A15 112.47136 112.60460 112.79583 112.93100 113.07359 A16 107.57969 107.68061 107.78432 107.86976 107.94287 A17 107.79275 107.75656 107.70030 107.65175 107.57096 A18 107.21886 107.12876 107.02962 106.95147 106.90306 A19 109.69971 109.79479 109.80187 109.91423 109.98513 A20 110.06829 109.92928 109.82748 109.69874 109.59875 A21 108.57881 108.55687 108.56001 108.53181 108.61113 A22 109.44552 109.46222 109.47822 109.48554 109.44895 A23 110.43574 110.40801 110.41007 110.38113 110.30736 A24 108.59532 108.67025 108.74326 108.80740 108.86746 A25 111.62828 111.57685 111.52029 111.44201 111.30999 A26 109.71708 109.74140 109.76034 109.81086 109.87530 A27 112.43816 112.45682 112.49174 112.51769 112.60528 A28 107.68543 107.66195 107.65953 107.64795 107.68519 A29 107.72832 107.71441 107.69938 107.68794 107.66000 A30 107.43996 107.48699 107.50787 107.53363 107.50446 A31 110.35905 110.43209 110.50646 110.57221 110.63620 A32 111.84237 111.80782 111.80762 111.81990 111.95856 A33 111.69601 111.60729 111.47960 111.36393 111.16794 A34 107.34389 107.34697 107.35354 107.35784 107.38088 A35 107.68200 107.72335 107.77329 107.81195 107.84031 A36 107.71579 107.72623 107.72829 107.72662 107.66975 A37 120.44964 120.46861 120.44561 120.43536 120.46542 A38 122.29255 122.27683 122.30018 122.31170 122.29422 A39 117.25746 117.25420 117.25409 117.25293 117.23930 A40 121.60384 121.60649 121.60670 121.60716 121.61545 A41 119.85236 119.85338 119.85470 119.85816 119.86533 A42 118.54377 118.54011 118.53858 118.53465 118.51899 A43 119.95507 119.95484 119.95441 119.95480 119.95852 A44 119.97943 119.97901 119.98009 119.98016 119.97096 A45 120.06547 120.06613 120.06548 120.06503 120.07045 A46 119.62110 119.61944 119.61967 119.61883 119.61223 A47 120.16611 120.16653 120.16655 120.16659 120.16881 A48 120.21279 120.21403 120.21377 120.21458 120.21895 A49 120.03710 120.03784 120.03777 120.03825 120.04023 A50 120.06782 120.06700 120.06680 120.06621 120.06450 A51 119.89506 119.89514 119.89542 119.89554 119.89526 A52 121.52533 121.52708 121.52726 121.52796 121.53423 A53 119.77980 119.77744 119.77579 119.77333 119.76900 A54 118.69479 118.69541 118.69687 118.69863 118.69656 A55 110.18122 110.23621 110.21865 110.23616 110.24740 A56 110.38311 110.41592 110.52842 110.58669 110.69076 A57 114.08783 114.02189 113.92581 113.85831 113.79153 A58 106.17775 106.16673 106.18680 106.20926 106.20729 A59 107.78959 107.78281 107.74197 107.72733 107.69353 A60 107.87729 107.87485 107.90203 107.88980 107.87752 D1 2.94167 2.05478 1.73231 1.00456 0.40154 D2 -179.98956-179.75240-179.27752-179.00084-178.78669 D3 -178.13074-178.83263-179.17796-179.70585 179.98667 D4 -1.06197 -0.63981 -0.18779 0.28875 0.79844 D5 122.00649 121.06710 120.90653 120.73569 122.15573 D6 -121.04173-121.94161-122.02026-122.11752-120.62975 D7 0.61539 -0.30989 -0.33687 -0.45447 1.04769 D8 -56.93919 -58.06042 -58.19850 -58.56588 -57.43647 D9 60.01259 58.93087 58.87471 58.58091 59.77805 D10 -178.33029-179.43741-179.44190-179.75604-178.54451 D11 125.00005 129.99999 135.00000 140.00002 145.00000 D12 6.61134 11.43094 16.45196 21.35626 26.34195 D13 -122.05015-117.41665-112.58652-107.91283-103.20303 D14 -52.12055 -48.22610 -44.00931 -39.99468 -35.79652 D15 -170.50926-166.79515-162.55735-158.63844-154.45457 D16 60.82926 64.35726 68.40417 72.09247 76.00045 D17 53.88964 51.78473 49.43039 47.42646 45.76279 D18 173.19078 171.14161 168.82562 166.86792 165.23995 D19 -67.35731 -69.46726 -71.81781 -73.79228 -75.38418 D20 -64.23287 -66.44039 -68.74488 -70.79268 -72.45896 D21 55.06827 52.91649 50.65036 48.64877 47.01819 D22 174.52018 172.30762 170.00692 167.98857 166.39407 D23 -178.13879 179.80906 177.54759 175.66551 174.18989 D24 -58.83765 -60.83406 -63.05718 -64.89303 -66.33295 D25 60.61427 58.55706 56.29939 54.44677 53.04292 D26 69.17376 69.29690 69.76626 69.84159 69.97703 D27 -51.30807 -51.17815 -50.66888 -50.59215 -50.39295 D28 -170.05574-169.92256-169.44447-169.35397-169.21642 D29 -177.64999-177.73373-177.37860-177.43740-177.37466 D30 61.86818 61.79122 62.18627 62.12886 62.25537 D31 -56.87950 -56.95320 -56.58933 -56.63295 -56.56811 D32 -63.21054 -63.20661 -62.81104 -62.79707 -62.71205 D33 176.30763 176.31834 176.75383 176.76919 176.91798 D34 57.55996 57.57392 57.97823 58.00737 58.09450 D35 -175.83057-176.11303-176.15227-176.65253-177.71357 D36 -56.53905 -56.86744 -56.93309 -57.46434 -58.52053 D37 62.96245 62.72189 62.71810 62.27070 61.27900 D38 -54.97157 -55.35546 -55.50573 -56.08996 -57.25311 D39 64.31995 63.89013 63.71345 63.09823 61.93992 D40 -176.17855-176.52054-176.63536-177.16673-178.26055 D41 64.52903 64.23088 64.18199 63.66358 62.50578 D42 -176.17945-176.52353-176.59883-177.14824-178.30118 D43 -56.67795 -56.93421 -56.94764 -57.41319 -58.50165 D44 -176.32120-176.65282-177.29675-177.85570-178.47241 D45 -56.89496 -57.19634 -57.78225 -58.28348 -58.73607 D46 63.92233 63.54783 62.87506 62.29955 61.73332 D47 63.04390 62.67138 62.07229 61.45064 60.83182 D48 -177.52987-177.87214-178.41320-178.97713-179.43184 D49 -56.71257 -57.12798 -57.75590 -58.39411 -58.96245 D50 -57.58365 -57.97812 -58.63405 -59.26413 -59.80748 D51 61.84259 61.47836 60.88045 60.30809 59.92886 D52 -177.34012-177.77747-178.46224-179.10888-179.60175 D53 60.42656 59.52063 59.94661 60.56261 65.72163 D54 -119.79552-120.70343-120.18658-119.45616-113.89229 D55 -179.25864 179.92155-179.64057-178.92191-173.67085 D56 0.51928 -0.30251 0.22624 1.05932 6.71523 D57 -59.24538 -60.01465 -59.51015 -58.75988 -53.56112 D58 120.53254 119.76129 120.35666 121.22135 126.82496 D59 179.82401 179.82072 179.90430-179.99385-179.57773 D60 -0.11044 -0.13205 -0.04245 0.07049 0.59715 D61 0.03520 0.03381 0.03095 0.02399 0.05520 D62 -179.89926-179.91895-179.91581-179.91166-179.76992 D63 -179.72730-179.72154-179.81638-179.92750 179.63871 D64 0.16124 0.18196 0.08249 -0.03686 -0.53286 D65 0.05733 0.06122 0.05445 0.05430 0.01300 D66 179.94587 179.96472 179.95332 179.94493 179.84143 D67 -0.07086 -0.07170 -0.06277 -0.05767 -0.07210 D68 179.98407 179.97402 179.98168 179.98966-179.96791 D69 179.86443 179.88166 179.88466 179.87881 179.75530 D70 -0.08064 -0.07261 -0.07088 -0.07386 -0.14051 D71 0.01374 0.01439 0.00904 0.01306 0.01941 D72 -179.96199-179.96928-179.97064-179.96585-179.93002 D73 179.95877 179.96863 179.96455 179.96569 179.91511 D74 -0.01697 -0.01505 -0.01513 -0.01322 -0.03432 D75 0.07697 0.07877 0.07468 0.06370 0.04741 D76 -179.95790-179.96587-179.95948-179.95388-179.90960 D77 -179.94731-179.93756-179.94564-179.95740 179.99681 D78 0.01782 0.01780 0.02019 0.02502 0.03980 D79 -0.11418 -0.11835 -0.10802 -0.09892 -0.06421 D80 179.99610 179.97714 179.99205-179.99069-179.89443 D81 179.92063 179.92621 179.92609 179.91864 179.89287 D82 0.03091 0.02170 0.02616 0.02686 0.06265 31 32 33 34 35 Eigenvalues -- -796.93651-796.93650-796.93644-796.93627-796.93593 R1 1.34298 1.34284 1.34274 1.34273 1.34262 R2 1.50465 1.50468 1.50460 1.50441 1.50418 R3 1.09143 1.09133 1.09124 1.09120 1.09117 R4 1.51180 1.51298 1.51421 1.51516 1.51618 R5 1.09143 1.09132 1.09117 1.09109 1.09103 R6 1.10150 1.10112 1.10096 1.10101 1.10112 R7 1.54271 1.54359 1.54405 1.54394 1.54381 R8 1.92790 1.92739 1.92706 1.92717 1.92765 R9 1.09680 1.09684 1.09685 1.09685 1.09685 R10 1.09542 1.09547 1.09550 1.09553 1.09563 R11 1.09476 1.09446 1.09422 1.09416 1.09419 R12 1.89181 1.89201 1.89236 1.89254 1.89276 R13 1.89464 1.89434 1.89425 1.89417 1.89417 R14 1.89599 1.89624 1.89665 1.89707 1.89750 R15 1.09646 1.09650 1.09659 1.09667 1.09674 R16 1.09597 1.09580 1.09564 1.09544 1.09519 R17 1.09596 1.09597 1.09602 1.09604 1.09604 R18 1.09633 1.09632 1.09630 1.09629 1.09629 R19 1.09669 1.09665 1.09665 1.09663 1.09660 R20 1.09593 1.09594 1.09594 1.09597 1.09597 R21 1.40870 1.40869 1.40870 1.40871 1.40871 R22 1.40661 1.40667 1.40668 1.40672 1.40678 R23 1.39504 1.39504 1.39506 1.39507 1.39509 R24 1.08896 1.08891 1.08893 1.08893 1.08891 R25 1.39659 1.39656 1.39656 1.39655 1.39653 R26 1.08732 1.08732 1.08732 1.08732 1.08732 R27 1.39515 1.39516 1.39515 1.39513 1.39513 R28 1.08707 1.08707 1.08707 1.08707 1.08707 R29 1.39686 1.39685 1.39686 1.39686 1.39684 R30 1.08732 1.08732 1.08733 1.08733 1.08734 R31 1.08760 1.08761 1.08760 1.08759 1.08759 R32 1.09898 1.09871 1.09851 1.09855 1.09863 R33 1.09909 1.09922 1.09926 1.09928 1.09925 R34 1.09006 1.09044 1.09060 1.09072 1.09083 A1 130.78679 130.49111 130.16746 130.00565 129.80475 A2 115.68917 115.83953 115.99305 116.08188 116.18673 A3 113.52370 113.66935 113.83829 113.90387 113.98559 A4 132.71939 132.26496 131.80830 131.48807 131.19949 A5 114.82290 114.93413 115.02940 115.06853 115.10740 A6 112.44253 112.78157 113.13566 113.39503 113.62175 A7 105.61184 105.62061 105.66533 105.71906 105.72737 A8 117.67287 117.21950 116.74548 116.37187 115.95269 A9 109.68363 110.19764 110.74703 111.27834 111.97868 A10 106.42586 106.35400 106.35014 106.54331 106.74069 A11 104.00740 103.66864 103.05819 102.14019 101.12900 A12 112.25027 112.54121 112.94290 113.32288 113.69056 A13 111.10622 110.97400 110.86152 110.83777 110.81901 A14 109.93323 110.00799 110.13903 110.28792 110.45543 A15 113.21921 113.28506 113.25312 113.08170 112.87856 A16 107.98519 108.01579 108.02444 108.00969 107.99289 A17 107.49410 107.40690 107.32071 107.27685 107.22645 A18 106.87658 106.92768 107.02265 107.13246 107.25897 A19 110.20733 110.54831 111.21523 111.96449 112.80284 A20 109.45635 109.35528 109.10856 108.84998 108.63562 A21 108.58883 108.47708 108.25173 107.97658 107.68312 A22 109.42910 109.36125 109.34307 109.27502 109.14403 A23 110.22286 110.06120 109.82080 109.61589 109.38738 A24 108.91149 109.01034 109.06460 109.10959 109.12216 A25 111.20547 111.09058 110.90397 110.73277 110.55958 A26 109.98616 110.10583 110.34990 110.49834 110.57690 A27 112.61730 112.62962 112.61086 112.64157 112.72528 A28 107.64829 107.61477 107.56153 107.53503 107.52124 A29 107.64411 107.62803 107.60243 107.59346 107.58992 A30 107.53858 107.57064 107.60935 107.63580 107.66292 A31 110.70090 110.75727 110.81842 110.87534 110.89251 A32 111.96516 112.01073 111.96216 111.94499 111.95823 A33 111.04829 110.90322 110.85573 110.79990 110.76126 A34 107.39520 107.41879 107.42619 107.43242 107.44056 A35 107.88729 107.93010 107.96534 107.98855 108.01169 A36 107.66089 107.64112 107.63617 107.62418 107.60189 A37 120.45489 120.48045 120.50149 120.53711 120.58618 A38 122.31052 122.29677 122.28730 122.26555 122.23302 A39 117.23363 117.22116 117.20930 117.19482 117.17824 A40 121.62222 121.63061 121.63771 121.64520 121.65374 A41 119.86336 119.86079 119.85955 119.85768 119.85970 A42 118.51414 118.50828 118.50247 118.49685 118.48626 A43 119.95633 119.95735 119.95773 119.95972 119.96217 A44 119.97009 119.96736 119.96794 119.96770 119.96588 A45 120.07347 120.07515 120.07419 120.07247 120.07181 A46 119.61046 119.60618 119.60216 119.59757 119.59217 A47 120.16881 120.17126 120.17520 120.17796 120.18232 A48 120.22070 120.22252 120.22262 120.22444 120.22548 A49 120.04265 120.04367 120.04445 120.04442 120.04447 A50 120.06165 120.06070 120.06199 120.06361 120.06518 A51 119.89568 119.89560 119.89354 119.89196 119.89034 A52 121.53465 121.54099 121.54861 121.55824 121.56917 A53 119.77238 119.77712 119.78129 119.78516 119.79010 A54 118.69272 118.68167 118.66992 118.65645 118.64057 A55 110.28587 110.23362 110.29329 110.42464 110.58634 A56 110.77623 110.94577 111.01549 110.91454 110.78615 A57 113.68744 113.58815 113.41139 113.39608 113.33990 A58 106.22200 106.25771 106.30214 106.29723 106.30410 A59 107.66980 107.61977 107.63166 107.65761 107.69791 A60 107.87086 107.87115 107.87349 107.83827 107.81836 D1 -0.11383 -0.09416 -0.56380 -1.74036 -2.89964 D2 -178.56116-178.34910-178.52517-179.00232-179.58354 D3 179.66030 179.88307 179.86263 179.40442 178.96680 D4 1.21297 1.62813 1.90126 2.14246 2.28291 D5 122.50502 125.68783 127.82945 128.03608 127.38334 D6 -120.18647-116.88812-114.61143-114.39110-115.01398 D7 1.47186 4.82638 7.03116 7.11955 6.33599 D8 -57.27299 -54.28979 -52.58959 -53.08858 -54.44982 D9 60.03552 63.13426 64.96953 64.48423 63.15286 D10 -178.30614-175.15124-173.38788-174.00511-175.49717 D11 149.99999 154.99995 159.99991 164.99991 169.99984 D12 31.44103 36.79741 42.04895 46.98497 51.97435 D13 -98.47696 -93.63536 -89.07426 -84.87523 -80.73777 D14 -31.52470 -26.71634 -22.00881 -17.70234 -13.27751 D15 -150.08366-144.91888-139.95977-135.71728-131.30300 D16 79.99835 84.64835 88.91701 92.42251 95.98488 D17 44.83816 44.91309 46.13081 47.49255 48.90045 D18 164.31341 164.39090 165.63247 167.05688 168.54037 D19 -76.24044 -76.00205 -74.56835 -73.01360 -71.38731 D20 -73.28752 -72.89434 -71.44694 -70.07001 -68.56412 D21 46.18772 46.58346 48.05472 49.49432 51.07581 D22 165.63388 166.19052 167.85389 169.42384 171.14812 D23 173.55508 174.24841 176.22724 178.40100-179.17920 D24 -66.96967 -66.27378 -64.27110 -62.03467 -59.53927 D25 52.47648 53.33327 55.52807 57.89485 60.53304 D26 70.65413 71.39394 71.43283 71.45048 71.90116 D27 -49.74034 -49.06583 -49.26476 -49.46672 -49.24409 D28 -168.52143-167.84249-167.83573-167.79071-167.30225 D29 -176.77531-175.97857-175.96898-176.14346-175.93228 D30 62.83021 63.56165 63.33343 62.93933 62.92246 D31 -55.95088 -55.21501 -55.23753 -55.38465 -55.13570 D32 -62.13328 -61.47900 -61.63956 -61.94394 -61.92261 D33 177.47225 178.06122 177.66285 177.13885 176.93214 D34 58.69116 59.28456 59.09189 58.81487 58.87398 D35 -178.35721-179.61776 179.21240 178.13359 176.90310 D36 -59.20441 -60.50212 -61.69957 -62.82518 -64.13305 D37 60.72258 59.55650 58.56567 57.59862 56.43791 D38 -57.94634 -59.16155 -60.22814 -61.19564 -62.24116 D39 61.20646 59.95409 58.85990 57.84558 56.72269 D40 -178.86656-179.98729 179.12514 178.26939 177.29365 D41 61.80217 60.56682 59.40866 58.33037 57.08410 D42 -179.04502 179.68246 178.49670 177.37159 176.04795 D43 -59.11804 -60.25892 -61.23806 -62.20460 -63.38108 D44 -178.66756-178.94022-178.94332-178.78114-178.55475 D45 -58.86467 -59.03846 -59.02289 -58.82537 -58.56795 D46 61.51484 61.24644 61.19006 61.32238 61.53387 D47 60.46432 59.87760 59.21982 58.66522 58.07720 D48 -179.73279 179.77935 179.14024 178.62099 178.06400 D49 -59.35328 -59.93574 -60.64681 -61.23126 -61.83418 D50 -60.08669 -60.49530 -60.88178 -61.17296 -61.41243 D51 59.71620 59.40646 59.03865 58.78281 58.57437 D52 -179.90429 179.69136 179.25160 178.93056 178.67619 D53 65.95634 66.87817 65.98197 65.55321 65.58484 D54 -113.67788-112.64563-113.50165-113.85212-113.81660 D55 -173.22880-172.05728-172.42361-172.23200-171.49786 D56 7.13697 8.41891 8.09276 8.36267 9.10070 D57 -53.16741 -52.11601 -52.61691 -52.60453 -52.15910 D58 127.19837 128.36018 127.89946 127.99014 128.43946 D59 -179.59803-179.49329-179.45607-179.37742-179.37997 D60 0.59676 0.71526 0.73900 0.81244 0.82557 D61 0.05429 0.05406 0.05308 0.05725 0.05088 D62 -179.75092-179.73739-179.75185-179.75289-179.74359 D63 179.65771 179.53720 179.50131 179.42320 179.41949 D64 -0.52447 -0.63521 -0.65781 -0.72040 -0.72234 D65 0.01233 -0.00131 0.00159 -0.00096 -0.00128 D66 179.83015 179.82628 179.84247 179.85545 179.85689 D67 -0.07347 -0.06406 -0.06520 -0.06385 -0.05680 D68 -179.95163-179.92373-179.93244-179.93909-179.92185 D69 179.73428 179.73013 179.74229 179.74879 179.74040 D70 -0.14388 -0.12955 -0.12495 -0.12645 -0.12465 D71 0.02463 0.01972 0.02114 0.01252 0.01164 D72 -179.91486-179.91291-179.92001-179.92712-179.92256 D73 179.90266 179.87924 179.88823 179.88763 179.87655 D74 -0.03683 -0.05339 -0.05291 -0.05201 -0.05765 D75 0.04063 0.03194 0.03240 0.04260 0.03693 D76 -179.90360-179.90994-179.91776-179.91628-179.91921 D77 179.98009 179.96454 179.97351 179.98221 179.97109 D78 0.03586 0.02266 0.02335 0.02333 0.01496 D79 -0.05967 -0.04136 -0.04404 -0.04865 -0.04233 D80 -179.87940-179.87078-179.88664-179.90663-179.90209 D81 179.88465 179.90062 179.90620 179.91031 179.91388 D82 0.06492 0.07120 0.06361 0.05233 0.05412 36 37 38 39 40 Eigenvalues -- -796.93546-796.93485-796.93414-796.93335-796.93256 R1 1.34239 1.34200 1.34159 1.34104 1.34055 R2 1.50387 1.50349 1.50310 1.50290 1.50296 R3 1.09113 1.09108 1.09102 1.09095 1.09091 R4 1.51715 1.51803 1.51881 1.51948 1.51976 R5 1.09101 1.09104 1.09116 1.09132 1.09155 R6 1.10129 1.10135 1.10138 1.10115 1.10114 R7 1.54373 1.54387 1.54408 1.54483 1.54536 R8 1.92835 1.92920 1.92989 1.93090 1.93137 R9 1.09687 1.09687 1.09686 1.09689 1.09697 R10 1.09578 1.09599 1.09615 1.09650 1.09669 R11 1.09429 1.09473 1.09520 1.09557 1.09577 R12 1.89331 1.89440 1.89543 1.89690 1.89804 R13 1.89413 1.89384 1.89358 1.89306 1.89295 R14 1.89808 1.89900 1.89997 1.90060 1.90122 R15 1.09683 1.09692 1.09696 1.09688 1.09676 R16 1.09492 1.09472 1.09454 1.09444 1.09435 R17 1.09605 1.09613 1.09623 1.09630 1.09628 R18 1.09629 1.09629 1.09627 1.09626 1.09629 R19 1.09657 1.09652 1.09651 1.09643 1.09638 R20 1.09595 1.09589 1.09582 1.09570 1.09565 R21 1.40872 1.40868 1.40867 1.40845 1.40831 R22 1.40684 1.40690 1.40689 1.40697 1.40693 R23 1.39510 1.39514 1.39515 1.39526 1.39531 R24 1.08890 1.08890 1.08891 1.08881 1.08875 R25 1.39651 1.39647 1.39646 1.39639 1.39637 R26 1.08732 1.08732 1.08732 1.08733 1.08733 R27 1.39510 1.39508 1.39504 1.39510 1.39514 R28 1.08707 1.08707 1.08708 1.08709 1.08710 R29 1.39686 1.39687 1.39692 1.39691 1.39691 R30 1.08734 1.08735 1.08735 1.08736 1.08736 R31 1.08759 1.08758 1.08755 1.08766 1.08770 R32 1.09876 1.09890 1.09909 1.09934 1.09956 R33 1.09917 1.09906 1.09888 1.09848 1.09822 R34 1.09096 1.09108 1.09114 1.09121 1.09154 A1 129.54939 129.24734 128.94723 128.70842 128.62150 A2 116.31730 116.46405 116.59330 116.69097 116.72376 A3 114.09459 114.23092 114.37939 114.52517 114.57575 A4 130.91156 130.66669 130.54919 130.55373 130.64548 A5 115.16691 115.23192 115.27268 115.31075 115.34100 A6 113.83378 114.00726 114.07895 114.05374 113.95272 A7 105.71301 105.65905 105.55598 105.45378 105.29831 A8 115.43383 114.87042 114.36058 113.75442 113.08877 A9 112.91829 114.12907 115.32229 116.60384 117.83342 A10 106.91691 107.12954 107.38683 107.43831 107.49322 A11 100.11312 99.26781 98.55262 98.29656 98.10597 A12 113.96532 113.88865 113.67649 113.28944 113.00309 A13 110.81178 110.86911 110.96622 111.05417 111.12517 A14 110.66862 110.85957 111.00267 111.14150 111.29548 A15 112.60262 112.29865 111.98892 111.71167 111.39287 A16 107.95151 107.90536 107.87781 107.80705 107.75166 A17 107.16870 107.14170 107.14831 107.16728 107.19490 A18 107.43286 107.56487 107.65947 107.76398 107.89036 A19 113.75622 114.61226 115.29117 115.53041 115.75237 A20 108.51679 108.61663 108.73438 109.09660 109.43432 A21 107.26004 106.62418 106.02772 105.56845 105.12839 A22 109.01343 109.03813 109.14339 109.32060 109.40116 A23 109.08444 108.68191 108.34946 107.98626 107.74022 A24 109.12032 109.14640 109.13283 109.14097 109.15020 A25 110.32706 110.08967 109.90885 109.78320 109.74068 A26 110.73126 111.09428 111.38597 111.61110 111.66898 A27 112.82988 112.80459 112.78064 112.74908 112.76431 A28 107.47064 107.38654 107.33640 107.33148 107.27192 A29 107.56869 107.52659 107.49292 107.46739 107.46671 A30 107.70296 107.71914 107.70746 107.66441 107.68919 A31 110.89663 110.91196 110.94436 111.00559 110.99648 A32 111.98573 111.97728 111.89825 111.91838 111.93448 A33 110.72628 110.69640 110.72646 110.66191 110.67071 A34 107.44651 107.46645 107.48987 107.54979 107.58592 A35 108.04903 108.10744 108.15937 108.21375 108.21291 A36 107.56257 107.50913 107.45166 107.31941 107.26720 A37 120.61814 120.60940 120.58481 120.63575 120.64290 A38 122.22364 122.25566 122.29931 122.23469 122.21456 A39 117.15565 117.13165 117.11174 117.12132 117.13107 A40 121.66818 121.68627 121.70229 121.69295 121.68728 A41 119.85944 119.85707 119.85020 119.82584 119.79502 A42 118.47200 118.45626 118.44712 118.48051 118.51711 A43 119.96367 119.96284 119.96096 119.96503 119.96414 A44 119.96372 119.96300 119.96486 119.96783 119.97093 A45 120.07244 120.07400 120.07405 120.06696 120.06479 A46 119.58426 119.57573 119.56837 119.57354 119.57872 A47 120.18778 120.19648 120.20190 120.20227 120.19774 A48 120.22792 120.22775 120.22969 120.22415 120.22350 A49 120.04697 120.05096 120.05423 120.04308 120.03435 A50 120.06728 120.06562 120.06666 120.06950 120.06898 A51 119.88573 119.88340 119.87908 119.88734 119.89656 A52 121.58125 121.59255 121.60240 121.60402 121.60427 A53 119.80453 119.81856 119.83031 119.81892 119.81052 A54 118.61409 118.58881 118.56725 118.57696 118.58511 A55 110.75281 110.94350 111.17639 111.38419 111.57110 A56 110.67588 110.57294 110.45731 110.38812 110.29097 A57 113.25006 113.11233 112.93498 112.75224 112.72892 A58 106.30702 106.30084 106.28926 106.33415 106.32737 A59 107.74575 107.82559 107.93602 107.99218 108.02975 A60 107.80662 107.78970 107.75807 107.70911 107.60576 D1 -3.77128 -4.48640 -5.29060 -5.28579 -5.33687 D2 179.89562 179.30321 178.59549 178.24380 177.71050 D3 178.64961 178.46242 178.17632 178.07288 178.09766 D4 2.31651 2.25203 2.06240 1.60247 1.14504 D5 126.08754 124.70606 122.31473 117.80976 115.30111 D6 -116.27099-117.60559-119.93877-124.30182-126.76388 D7 4.91957 3.39216 0.81277 -3.78682 -6.46504 D8 -56.28952 -58.18875 -61.08883 -65.48853 -68.07207 D9 61.35195 59.49960 56.65767 52.39989 49.86294 D10 -177.45748-179.50266 177.40921 172.91489 170.16179 D11 174.99986 179.99985-175.00013-170.00017-165.00011 D12 57.06215 62.15390 67.18957 72.52442 77.91037 D13 -76.51932 -72.01129 -67.39215 -62.18792 -56.95697 D14 -8.62831 -3.75277 1.15087 6.50570 11.98623 D15 -126.56602-121.59872-116.65944-110.96972-105.10328 D16 99.85251 104.23610 108.75884 114.31795 120.02938 D17 51.19497 52.74270 53.22910 53.69631 53.76674 D18 170.91731 172.56985 173.18031 173.70927 173.86055 D19 -68.82516 -67.07707 -66.45740 -65.88830 -65.68795 D20 -66.06869 -64.26962 -63.53170 -62.62423 -62.02395 D21 53.65365 55.55753 56.41951 57.38873 58.06985 D22 173.91118 175.91061 176.78181 177.79116 178.52135 D23 -175.70466-172.98207-171.43801-170.07439-169.14637 D24 -55.98231 -53.15492 -51.48680 -50.06142 -49.05257 D25 64.27522 67.19816 68.87549 70.34100 71.39893 D26 73.50437 76.64653 79.40452 84.00614 87.21672 D27 -48.01560 -45.55636 -43.50009 -39.59233 -36.92875 D28 -165.77667-163.05750-160.72735-156.76438-154.04147 D29 -174.52813-171.46766-168.80686-164.01898-160.66171 D30 63.95190 66.32944 68.28854 72.38254 75.19283 D31 -53.80917 -51.17170 -48.93872 -44.78951 -41.91990 D32 -60.77821 -57.97313 -55.48487 -50.90990 -47.68721 D33 177.70181 179.82398-178.38948-174.50837-171.83268 D34 59.94074 62.32284 64.38326 68.31958 71.05459 D35 174.82851 171.54649 168.97356 164.76139 161.29686 D36 -66.32064 -69.62989 -72.19806 -76.35621 -79.88625 D37 54.48356 51.43873 49.05026 44.97801 41.53366 D38 -63.92814 -66.47982 -68.33964 -71.75787 -74.54044 D39 54.92271 52.34380 50.48873 47.12453 44.27645 D40 175.72691 173.41242 171.73705 168.45875 165.69636 D41 55.13836 52.39764 50.38923 46.87125 44.00305 D42 173.98921 171.22125 169.21760 165.75365 162.81995 D43 -65.20659 -67.71012 -69.53408 -72.91213 -75.76014 D44 -178.44697-178.13329-177.68148-177.27383-177.01985 D45 -58.43125 -58.08736 -57.63686 -57.09727 -56.79262 D46 61.61509 61.86504 62.21039 62.55205 62.80726 D47 57.16699 56.33590 55.78766 55.51958 55.19302 D48 177.18270 176.38183 175.83228 175.69613 175.42025 D49 -62.77096 -63.66577 -64.32047 -64.65455 -64.97987 D50 -61.87714 -62.25123 -62.45137 -62.38838 -62.46982 D51 58.13857 57.79470 57.59325 57.78817 57.75741 D52 178.18491 177.74710 177.44050 177.43749 177.35729 D53 65.85461 66.21332 66.31971 71.10428 72.74463 D54 -113.54534-113.10795-112.91842-107.82086-105.98713 D55 -170.51236-169.74656-169.37594-164.78143-163.26585 D56 10.08769 10.93217 11.38594 16.29343 18.00239 D57 -51.51243 -50.93716 -50.64038 -46.03779 -44.56154 D58 129.08762 129.74157 130.12150 135.03707 136.70670 D59 -179.39290-179.33415-179.25748-178.93835-178.76429 D60 0.83408 0.90023 0.97439 1.37065 1.51798 D61 0.03659 0.02090 0.01904 0.04014 0.03006 D62 -179.73644-179.74472-179.74910-179.65086-179.68767 D63 179.41663 179.33176 179.23781 178.86574 178.63851 D64 -0.71965 -0.77319 -0.83989 -1.25092 -1.47640 D65 -0.00300 -0.01186 -0.02535 -0.09517 -0.13545 D66 179.86072 179.88319 179.89696 179.78817 179.74964 D67 -0.03969 -0.01624 -0.00319 0.02020 0.06084 D68 -179.89315-179.86956-179.86682-179.82659-179.79897 D69 179.73638 179.75255 179.76809 179.71522 179.78206 D70 -0.11708 -0.10077 -0.09554 -0.13157 -0.07775 D71 0.00812 0.00180 -0.00718 -0.02776 -0.04875 D72 -179.92035-179.92988-179.94445-179.95201-179.97554 D73 179.86141 179.85495 179.85630 179.81887 179.81093 D74 -0.06705 -0.07673 -0.08097 -0.10537 -0.11586 D75 0.02476 0.00704 0.00098 -0.02617 -0.05449 D76 -179.92407-179.93802-179.94432-179.92349-179.93445 D77 179.95320 179.93869 179.93823 179.89806 179.87229 D78 0.00437 -0.00636 -0.00707 0.00074 -0.00767 D79 -0.02742 -0.00180 0.01585 0.08997 0.15004 D80 -179.89272-179.89809-179.90740-179.79478-179.73642 D81 179.92150 179.94336 179.96126 179.98748-179.96979 D82 0.05621 0.04706 0.03801 0.10273 0.14375 41 42 43 44 45 Eigenvalues -- -796.93183-796.93118-796.93070-796.93031-796.92998 R1 1.34007 1.33983 1.33975 1.33963 1.33960 R2 1.50253 1.50216 1.50152 1.50123 1.50147 R3 1.09091 1.09100 1.09117 1.09127 1.09134 R4 1.52006 1.51996 1.51956 1.51903 1.51874 R5 1.09186 1.09228 1.09283 1.09333 1.09368 R6 1.10113 1.10150 1.10205 1.10280 1.10362 R7 1.54651 1.54735 1.54887 1.54993 1.55011 R8 1.93178 1.93073 1.92859 1.92623 1.92483 R9 1.09710 1.09725 1.09744 1.09759 1.09772 R10 1.09695 1.09698 1.09693 1.09672 1.09644 R11 1.09587 1.09585 1.09570 1.09568 1.09574 R12 1.89890 1.89929 1.89913 1.89873 1.89848 R13 1.89334 1.89348 1.89395 1.89471 1.89516 R14 1.90166 1.90198 1.90245 1.90282 1.90306 R15 1.09672 1.09681 1.09693 1.09689 1.09683 R16 1.09437 1.09442 1.09442 1.09452 1.09450 R17 1.09620 1.09622 1.09622 1.09621 1.09625 R18 1.09637 1.09641 1.09648 1.09654 1.09659 R19 1.09636 1.09632 1.09631 1.09635 1.09646 R20 1.09551 1.09516 1.09468 1.09443 1.09413 R21 1.40842 1.40854 1.40870 1.40873 1.40868 R22 1.40669 1.40661 1.40651 1.40650 1.40655 R23 1.39518 1.39513 1.39507 1.39507 1.39511 R24 1.08879 1.08886 1.08898 1.08899 1.08895 R25 1.39645 1.39649 1.39654 1.39651 1.39647 R26 1.08734 1.08734 1.08733 1.08733 1.08732 R27 1.39507 1.39500 1.39491 1.39490 1.39492 R28 1.08709 1.08709 1.08709 1.08709 1.08709 R29 1.39703 1.39706 1.39711 1.39713 1.39709 R30 1.08735 1.08735 1.08736 1.08736 1.08736 R31 1.08761 1.08749 1.08731 1.08729 1.08729 R32 1.09953 1.09938 1.09907 1.09902 1.09902 R33 1.09808 1.09812 1.09842 1.09855 1.09856 R34 1.09120 1.09109 1.09044 1.08998 1.08977 A1 128.64066 129.02282 129.65828 130.19889 130.54945 A2 116.70388 116.51386 116.21417 115.95211 115.77674 A3 114.59298 114.40222 114.08185 113.81894 113.64510 A4 131.04799 131.73024 132.65620 133.46565 134.01483 A5 115.29439 115.12294 114.85672 114.64122 114.51128 A6 113.63486 113.14005 112.48638 111.88546 111.46925 A7 104.98856 104.69993 104.46744 104.35482 104.30226 A8 112.37355 111.69022 110.82946 110.11357 109.63816 A9 119.32291 120.69232 122.25837 123.48040 124.15885 A10 107.17681 106.96749 106.48813 106.18172 106.21430 A11 98.37869 98.46528 98.93420 99.31584 99.38933 A12 112.54677 112.20571 111.68573 111.18992 110.94968 A13 111.15628 111.17481 111.12072 111.07679 111.06768 A14 111.37004 111.43901 111.47088 111.49255 111.57942 A15 111.24792 111.08727 111.06302 111.05786 110.96310 A16 107.66976 107.62990 107.58430 107.56963 107.57578 A17 107.24544 107.28575 107.30330 107.30786 107.29636 A18 107.96302 108.03987 108.11659 108.15523 108.17772 A19 115.52531 115.41279 114.93782 114.47848 114.32933 A20 110.07724 110.52661 111.26219 111.78393 111.88448 A21 104.76118 104.55909 104.50075 104.44879 104.47253 A22 109.70773 110.00428 110.44692 110.79144 111.09003 A23 107.56829 107.31232 107.09657 107.17675 107.22345 A24 108.90193 108.65846 108.13310 107.63138 107.26522 A25 109.76282 109.66549 109.71948 109.95096 110.07969 A26 111.92864 112.35050 112.97930 113.14401 113.16711 A27 112.62911 112.46966 111.97519 111.60440 111.42727 A28 107.12171 107.00131 106.99921 107.13238 107.21274 A29 107.48516 107.47746 107.49159 107.51589 107.52158 A30 107.66328 107.61227 107.40560 107.23004 107.17395 A31 110.88527 110.79530 110.53076 110.28828 110.21987 A32 111.74529 111.57748 111.35575 111.22195 111.07097 A33 111.01215 111.27906 111.82969 112.31608 112.57946 A34 107.58853 107.57828 107.51534 107.43864 107.36233 A35 108.18280 108.15293 108.06569 107.97721 107.98643 A36 107.25139 107.28116 107.35924 107.40105 107.41566 A37 120.48278 120.45030 120.36881 120.31898 120.33393 A38 122.37960 122.43306 122.53674 122.59384 122.58364 A39 117.12613 117.10809 117.09207 117.08682 117.08242 A40 121.69951 121.70917 121.72037 121.72495 121.72715 A41 119.77279 119.78741 119.80943 119.81957 119.82333 A42 118.52730 118.50310 118.46994 118.45520 118.44918 A43 119.95570 119.95749 119.95626 119.95637 119.95788 A44 119.97106 119.96799 119.96855 119.96614 119.96329 A45 120.07313 120.07443 120.07512 120.07742 120.07872 A46 119.57552 119.56701 119.55888 119.55457 119.55224 A47 120.18874 120.19067 120.19673 120.19947 120.20231 A48 120.23572 120.24230 120.24437 120.24593 120.24541 A49 120.04009 120.04384 120.05233 120.05826 120.05815 A50 120.06411 120.06703 120.06828 120.06796 120.06843 A51 119.89573 119.88909 119.87938 119.87377 119.87340 A52 121.60283 121.61421 121.61997 121.61889 121.62207 A53 119.81695 119.81173 119.81570 119.83311 119.83287 A54 118.58018 118.57406 118.56432 118.54796 118.54500 A55 111.67522 111.70327 111.47005 111.27619 111.19284 A56 110.32125 110.23561 110.22338 110.22407 110.16477 A57 112.56837 112.66529 112.87436 113.10878 113.27089 A58 106.37786 106.37335 106.37163 106.37151 106.37322 A59 108.09061 108.12753 108.12000 108.02154 107.98137 A60 107.52640 107.44691 107.49039 107.54088 107.55388 D1 -4.41958 -3.98816 -2.60317 -1.59927 -1.83561 D2 177.45270 177.03926 177.06327 177.28859 177.29425 D3 178.63498 179.04034-179.97211-179.45763-179.73681 D4 0.50727 0.06776 -0.30567 -0.56977 -0.60695 D5 114.09255 114.57204 117.85818 118.93365 118.68275 D6 -127.82434-127.38826-124.25842-123.30346-123.64139 D7 -7.71324 -7.37313 -4.05647 -2.87826 -3.13179 D8 -68.90839 -68.40373 -64.72727 -63.17130 -63.38040 D9 49.17471 49.63597 53.15613 54.59160 54.29546 D10 169.28581 169.65110 173.35808 175.01679 174.80506 D11 -160.00017-155.00014-150.00010-145.00007-140.00010 D12 83.84371 89.59311 95.68389 101.41737 106.61353 D13 -51.13139 -45.56716 -39.35945 -33.30942 -27.88618 D14 18.15206 23.98825 30.32746 36.08931 40.85065 D15 -98.00405 -91.41850 -83.98855 -77.49325 -72.53572 D16 127.02085 133.42123 140.96812 147.77996 152.96457 D17 53.02940 52.26050 51.47106 50.79166 50.66758 D18 173.09061 172.33021 171.46777 170.75461 170.69058 D19 -66.41353 -67.13904 -67.89885 -68.55164 -68.59298 D20 -61.80360 -61.74845 -61.56885 -61.61569 -61.47579 D21 58.25760 58.32126 58.42786 58.34726 58.54720 D22 178.75347 178.85201 179.06124 179.04101 179.26364 D23 -168.86956-168.65358-168.54651-168.66964-168.52904 D24 -48.80835 -48.58387 -48.54979 -48.70669 -48.50605 D25 71.68751 71.94688 72.08359 71.98706 72.21039 D26 91.89386 93.52747 93.72491 91.20855 88.13062 D27 -33.02440 -32.08507 -32.74039 -35.80223 -39.25579 D28 -149.95974-148.84102-149.20123-151.89419-154.97766 D29 -155.61354-153.72407-152.80437-154.60454-157.36282 D30 79.46819 80.66339 80.73032 78.38469 75.25078 D31 -37.46715 -36.09256 -35.73052 -37.70727 -40.47109 D32 -43.00948 -41.42548 -40.98385 -43.10571 -45.87124 D33 -167.92774-167.03802-167.44916-170.11648-173.25764 D34 75.13692 76.20603 76.09000 73.79156 71.02049 D35 160.03134 161.65539 167.45740 170.64440 171.39412 D36 -81.16116 -79.48515 -73.24572 -69.62120 -68.66328 D37 40.31781 42.12127 48.18632 51.42639 52.19760 D38 -74.85955 -72.46414 -65.66022 -61.83654 -60.81321 D39 43.94795 46.39532 53.63667 57.89786 59.12939 D40 165.42692 168.00174 175.06870 178.94545-180.00974 D41 43.45756 45.57665 51.86774 55.32377 56.09705 D42 162.26507 164.43612 171.16463 175.05817 176.03965 D43 -76.25596 -73.95746 -67.40334 -63.89424 -63.09947 D44 -176.51302-175.74483-173.42216-171.05200-171.94212 D45 -56.48641 -55.90425 -53.98314 -51.95420 -53.07971 D46 63.19885 63.88701 66.13143 68.45514 67.42388 D47 55.29791 55.64937 57.68033 59.96860 58.95127 D48 175.32452 175.48994 177.11935 179.06640 177.81368 D49 -64.99022 -64.71880 -62.76608 -60.52426 -61.68274 D50 -62.18941 -61.55631 -59.20747 -56.91226 -57.93344 D51 57.83720 58.28426 60.23155 62.18553 60.92897 D52 177.52246 178.07552-179.65387-177.40512-178.56745 D53 71.63495 70.21671 67.59026 66.78789 66.92495 D54 -107.09621-108.68860-111.83141-112.98605-113.04542 D55 -164.94036-166.73349-170.05288-171.37499-171.37509 D56 16.32848 14.36120 10.52544 8.85107 8.65454 D57 -46.10502 -47.82225 -51.01957 -52.15970 -51.97850 D58 135.16382 133.27244 129.55876 128.06636 128.05113 D59 -178.76867-178.93141-179.38756-179.69323-179.87757 D60 1.46588 1.27901 0.80188 0.50133 0.34002 D61 0.02735 0.03063 0.06480 0.09285 0.09439 D62 -179.73810-179.75895-179.74577-179.71259-179.68802 D63 178.62234 178.80065 179.30739 179.64310 179.85221 D64 -1.44720 -1.24002 -0.73211 -0.42317 -0.24119 D65 -0.14907 -0.13920 -0.13214 -0.13771 -0.11907 D66 179.78139 179.82013 179.82836 179.79601 179.78753 D67 0.07604 0.06546 0.02589 -0.00041 -0.02152 D68 -179.80198-179.82389-179.87799-179.90143-179.90274 D69 179.84432 179.85765 179.83891 179.80760 179.76379 D70 -0.03370 -0.03170 -0.06497 -0.09342 -0.11743 D71 -0.06014 -0.05541 -0.05255 -0.05134 -0.03079 D72 -179.99703 179.99710 179.99822-179.99136-179.95844 D73 179.81775 179.83383 179.85123 179.84957 179.85030 D74 -0.11913 -0.11366 -0.09801 -0.09045 -0.07735 D75 -0.05907 -0.05091 -0.01343 0.00734 0.00654 D76 -179.96026-179.97489-179.96701-179.95305-179.94428 D77 179.87779 179.89655 179.93579 179.94734 179.93417 D78 -0.02340 -0.02743 -0.01780 -0.01305 -0.01666 D79 0.16750 0.15179 0.10896 0.09037 0.07110 D80 -179.76379-179.80802-179.85201-179.84418-179.83667 D81 -179.93114-179.92409-179.93736-179.94916-179.97798 D82 0.13757 0.11609 0.10166 0.11629 0.11425 46 47 48 49 50 Eigenvalues -- -796.92963-796.92928-796.92891-796.92852-796.92813 R1 1.33957 1.33953 1.33953 1.33958 1.33975 R2 1.50155 1.50144 1.50149 1.50167 1.50178 R3 1.09138 1.09141 1.09142 1.09144 1.09147 R4 1.51854 1.51839 1.51840 1.51875 1.51947 R5 1.09399 1.09424 1.09441 1.09449 1.09453 R6 1.10434 1.10490 1.10537 1.10580 1.10605 R7 1.55029 1.55074 1.55091 1.55092 1.55104 R8 1.92379 1.92312 1.92296 1.92322 1.92382 R9 1.09782 1.09791 1.09797 1.09801 1.09800 R10 1.09614 1.09579 1.09538 1.09493 1.09445 R11 1.09581 1.09593 1.09608 1.09624 1.09640 R12 1.89819 1.89787 1.89749 1.89711 1.89679 R13 1.89574 1.89633 1.89698 1.89760 1.89824 R14 1.90332 1.90359 1.90374 1.90379 1.90376 R15 1.09679 1.09675 1.09672 1.09668 1.09665 R16 1.09448 1.09446 1.09447 1.09448 1.09443 R17 1.09631 1.09636 1.09640 1.09644 1.09649 R18 1.09663 1.09668 1.09674 1.09680 1.09685 R19 1.09655 1.09663 1.09671 1.09675 1.09675 R20 1.09393 1.09380 1.09362 1.09343 1.09326 R21 1.40865 1.40863 1.40861 1.40857 1.40851 R22 1.40655 1.40657 1.40657 1.40654 1.40649 R23 1.39513 1.39517 1.39520 1.39522 1.39523 R24 1.08893 1.08893 1.08892 1.08889 1.08885 R25 1.39645 1.39642 1.39642 1.39641 1.39641 R26 1.08732 1.08732 1.08732 1.08733 1.08733 R27 1.39493 1.39494 1.39495 1.39497 1.39499 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39708 1.39705 1.39703 1.39702 1.39700 R30 1.08736 1.08736 1.08736 1.08736 1.08735 R31 1.08729 1.08730 1.08731 1.08732 1.08733 R32 1.09908 1.09917 1.09924 1.09929 1.09939 R33 1.09853 1.09850 1.09842 1.09833 1.09833 R34 1.08948 1.08919 1.08909 1.08904 1.08885 A1 130.82819 131.05702 131.26305 131.48269 131.72448 A2 115.62684 115.49943 115.37801 115.25604 115.13205 A3 113.51657 113.41685 113.33295 113.23903 113.12770 A4 134.50241 134.93830 135.29491 135.60543 135.86847 A5 114.38554 114.26251 114.14040 114.00701 113.85944 A6 111.11150 110.79860 110.55657 110.36342 110.23125 A7 104.24578 104.24974 104.30494 104.40004 104.59110 A8 109.28219 108.95692 108.68417 108.44218 108.19022 A9 124.69186 125.13256 125.35158 125.39114 125.23058 A10 106.27350 106.29914 106.40646 106.52966 106.61328 A11 99.45053 99.63411 99.80060 100.05308 100.51309 A12 110.72747 110.44302 110.24638 110.08629 109.91321 A13 111.05951 111.01819 110.98024 110.94673 110.90047 A14 111.64988 111.70212 111.77776 111.85204 111.91485 A15 110.90563 110.91470 110.92548 110.92474 110.91868 A16 107.58508 107.60188 107.62061 107.64548 107.68479 A17 107.26581 107.22984 107.19211 107.15867 107.13158 A18 108.19280 108.18957 108.15580 108.12052 108.09572 A19 114.25888 114.12565 113.96070 113.75123 113.48943 A20 111.97325 112.14196 112.27380 112.34821 112.28995 A21 104.47367 104.48605 104.59859 104.83176 105.22723 A22 111.30751 111.48957 111.64185 111.77986 111.94338 A23 107.29761 107.38572 107.49954 107.63372 107.73342 A24 106.91118 106.55405 106.18381 105.80651 105.48514 A25 110.19645 110.31758 110.44160 110.55012 110.64608 A26 113.14148 113.08627 112.99721 112.87509 112.75371 A27 111.31151 111.19890 111.12415 111.09415 111.07714 A28 107.27355 107.33326 107.38432 107.43782 107.49839 A29 107.52153 107.52619 107.52917 107.53054 107.52254 A30 107.14135 107.12833 107.11816 107.11115 107.10471 A31 110.12162 109.97976 109.83637 109.73301 109.72815 A32 110.92304 110.80874 110.69161 110.55594 110.36514 A33 112.87515 113.21417 113.53445 113.83265 114.09283 A34 107.29583 107.22928 107.16552 107.10047 107.04418 A35 107.97101 107.92573 107.89783 107.88871 107.90728 A36 107.43761 107.45213 107.46978 107.46993 107.42888 A37 120.34626 120.37280 120.40233 120.42574 120.45248 A38 122.57322 122.54588 122.51224 122.47928 122.44298 A39 117.08023 117.08011 117.08327 117.09202 117.10116 A40 121.72736 121.72465 121.71962 121.71233 121.70660 A41 119.83016 119.84253 119.85072 119.85471 119.85519 A42 118.44209 118.43247 118.42934 118.43268 118.43800 A43 119.95925 119.96241 119.96559 119.96767 119.96780 A44 119.96274 119.96092 119.96009 119.95874 119.95768 A45 120.07787 120.07652 120.07417 120.07340 120.07428 A46 119.55081 119.54892 119.54812 119.54902 119.55006 A47 120.20296 120.20472 120.20542 120.20388 120.20278 A48 120.24618 120.24631 120.24640 120.24705 120.24710 A49 120.05780 120.05754 120.05664 120.05468 120.05359 A50 120.07019 120.07177 120.07359 120.07345 120.07299 A51 119.87200 119.87067 119.86976 119.87186 119.87341 A52 121.62448 121.62628 121.62667 121.62414 121.62059 A53 119.82966 119.82781 119.82516 119.81497 119.80344 A54 118.54579 118.54582 118.54810 118.56080 118.57589 A55 111.15561 111.13186 111.12148 111.06860 110.96997 A56 110.11843 110.10046 110.07098 110.06084 110.08885 A57 113.37031 113.43648 113.50238 113.59050 113.70399 A58 106.37344 106.37145 106.36594 106.36495 106.35009 A59 107.94761 107.90288 107.87656 107.84322 107.77948 A60 107.56753 107.58669 107.58866 107.59390 107.62386 D1 -2.33874 -2.80716 -3.49795 -4.05467 -4.23577 D2 177.35992 177.50561 177.66674 177.96002 178.38994 D3 179.75247 179.22386 178.50871 177.80467 177.33289 D4 -0.54886 -0.46337 -0.32660 -0.18064 -0.04140 D5 118.15638 117.61435 116.41451 115.10890 114.74957 D6 -124.21962-124.79001-126.02151-127.36712-127.78766 D7 -3.65810 -4.17171 -5.37700 -6.66300 -6.94667 D8 -63.89989 -64.38335 -65.55996 -66.72118 -66.79469 D9 53.72411 53.21229 52.00401 50.80280 50.66807 D10 174.28563 173.83059 172.64853 171.50693 171.50906 D11 -135.00004-129.99999-125.00003-120.00006-115.00011 D12 111.72665 116.83378 121.80046 126.71750 131.63922 D13 -22.55601 -17.05574 -11.65510 -6.20409 -0.50232 D14 45.29415 49.69499 53.86486 58.03686 62.44073 D15 -67.97915 -63.47124 -59.33465 -55.24558 -50.91995 D16 157.73818 162.63925 167.20979 171.83284 176.93852 D17 50.56344 50.28457 50.00043 49.85972 49.89584 D18 170.64020 170.38972 170.15451 170.07266 170.16948 D19 -68.61578 -68.82853 -69.04770 -69.12427 -69.02032 D20 -61.38143 -61.52976 -61.80594 -62.00537 -62.11385 D21 58.69532 58.57538 58.34814 58.20757 58.15980 D22 179.43935 179.35714 179.14593 179.01064 178.96999 D23 -168.44025-168.69192-169.12748-169.60732-170.20935 D24 -48.36350 -48.58677 -48.97340 -49.39437 -49.93570 D25 72.38053 72.19499 71.82439 71.40869 70.87449 D26 84.84625 81.28775 77.87195 74.20712 69.71619 D27 -42.86041 -46.70707 -50.30938 -54.05066 -58.49125 D28 -158.20785-161.72069-165.01292-168.47717-172.73581 D29 -160.40564-163.57851-166.66258-169.95896-173.87769 D30 71.88770 68.42667 65.15609 61.78326 57.91488 D31 -43.45974 -46.58695 -49.54745 -52.64325 -56.32969 D32 -48.89171 -52.04318 -54.99480 -58.08975 -61.76002 D33 -176.59837 179.96200 176.82387 173.65247 170.03254 D34 68.05419 64.94838 62.12033 59.22596 55.78797 D35 172.13640 172.91240 173.62649 174.08453 174.52172 D36 -67.77809 -66.87717 -66.07014 -65.54973 -65.04977 D37 52.93761 53.70092 54.37851 54.78341 55.17894 D38 -59.81735 -58.76046 -57.87006 -57.36707 -57.09248 D39 60.26815 61.44997 62.43331 62.99868 63.33602 D40 -179.01615-177.97194-177.11805-176.66819-176.43526 D41 56.82927 57.60755 58.20238 58.40542 58.44074 D42 176.91477 177.81798 178.50575 178.77117 178.86924 D43 -62.36953 -61.60393 -61.04561 -60.89570 -60.90204 D44 -171.99144-171.42800-171.45967-172.62949-175.25273 D45 -53.36757 -53.04729 -53.31922 -54.71533 -57.52547 D46 67.26372 67.75630 67.64588 66.35943 63.53700 D47 58.74246 59.19271 59.14594 58.08270 55.72937 D48 177.36634 177.57341 177.28639 175.99686 173.45664 D49 -62.00237 -61.62299 -61.74851 -62.92837 -65.48090 D50 -58.13993 -57.68165 -57.72632 -58.79911 -61.16602 D51 60.48395 60.69906 60.41412 59.11505 56.56125 D52 -178.88477-178.49734-178.62078-179.81019 177.62371 D53 66.30713 65.53365 64.87813 64.85467 65.06271 D54 -113.89392-114.87818-115.67319-115.78890-115.62613 D55 -172.03721-172.91492-173.64586-173.72158-173.55564 D56 7.76174 6.67325 5.80282 5.63485 5.75551 D57 -52.53412 -53.34168 -54.03147 -54.07675 -53.83940 D58 127.26483 126.24649 125.41721 125.27967 125.47176 D59 179.90913 179.72110 179.59701 179.50595 179.46478 D60 0.14007 -0.06023 -0.19407 -0.29702 -0.36722 D61 0.09942 0.11100 0.11918 0.11578 0.11781 D62 -179.66964-179.67033-179.67189-179.68720-179.71419 D63 -179.90003-179.67935-179.52143-179.40001-179.32719 D64 -0.00586 0.21523 0.37424 0.49560 0.56465 D65 -0.09490 -0.07840 -0.05551 -0.02335 0.00575 D66 179.79927 179.81618 179.84016 179.87226 179.89759 D67 -0.04966 -0.07710 -0.10588 -0.13213 -0.16380 D68 -179.91714-179.94029-179.96253-179.97381-179.98711 D69 179.72249 179.70721 179.68807 179.67355 179.67051 D70 -0.14499 -0.15598 -0.16858 -0.16813 -0.15280 D71 -0.00866 0.00634 0.02460 0.05213 0.08245 D72 -179.92944-179.90795-179.89056-179.86394-179.83480 D73 179.85866 179.86937 179.88108 179.89362 179.90555 D74 -0.06212 -0.04491 -0.03408 -0.02245 -0.01170 D75 0.01299 0.02547 0.03763 0.03826 0.03841 D76 -179.93696-179.93126-179.92881-179.93256-179.93602 D77 179.93373 179.93972 179.95276 179.95429 179.95562 D78 -0.01621 -0.01702 -0.01369 -0.01653 -0.01881 D79 0.04085 0.01212 -0.02127 -0.05255 -0.08316 D80 -179.85463-179.88377-179.91823-179.94942-179.97629 D81 179.99090 179.96894 179.94524 179.91833 179.89133 D82 0.09541 0.07305 0.04828 0.02145 -0.00181 51 52 53 54 55 Eigenvalues -- -796.92775-796.92740-796.92711-796.92701-796.92720 R1 1.33993 1.34011 1.34033 1.34049 1.34042 R2 1.50179 1.50177 1.50161 1.50137 1.50120 R3 1.09148 1.09148 1.09153 1.09150 1.09136 R4 1.52024 1.52116 1.52259 1.52437 1.52539 R5 1.09448 1.09426 1.09389 1.09339 1.09284 R6 1.10609 1.10606 1.10581 1.10512 1.10445 R7 1.55131 1.55153 1.55185 1.55276 1.55378 R8 1.92494 1.92651 1.92859 1.93227 1.93626 R9 1.09800 1.09800 1.09800 1.09792 1.09779 R10 1.09401 1.09362 1.09322 1.09281 1.09259 R11 1.09659 1.09682 1.09702 1.09728 1.09726 R12 1.89645 1.89611 1.89548 1.89489 1.89428 R13 1.89889 1.89957 1.90051 1.90119 1.90118 R14 1.90364 1.90342 1.90309 1.90302 1.90314 R15 1.09663 1.09661 1.09657 1.09651 1.09643 R16 1.09439 1.09438 1.09430 1.09388 1.09378 R17 1.09653 1.09657 1.09663 1.09657 1.09644 R18 1.09689 1.09692 1.09694 1.09688 1.09680 R19 1.09673 1.09674 1.09676 1.09673 1.09674 R20 1.09315 1.09308 1.09313 1.09349 1.09382 R21 1.40850 1.40852 1.40864 1.40869 1.40871 R22 1.40645 1.40637 1.40622 1.40639 1.40670 R23 1.39524 1.39524 1.39518 1.39525 1.39540 R24 1.08882 1.08882 1.08887 1.08874 1.08857 R25 1.39643 1.39646 1.39653 1.39647 1.39632 R26 1.08733 1.08733 1.08734 1.08734 1.08734 R27 1.39499 1.39498 1.39492 1.39488 1.39495 R28 1.08708 1.08708 1.08707 1.08707 1.08707 R29 1.39699 1.39701 1.39710 1.39704 1.39690 R30 1.08735 1.08735 1.08734 1.08735 1.08736 R31 1.08734 1.08735 1.08738 1.08734 1.08743 R32 1.09949 1.09957 1.09948 1.09921 1.09893 R33 1.09829 1.09825 1.09844 1.09885 1.09898 R34 1.08863 1.08841 1.08819 1.08824 1.08880 A1 131.87273 132.00035 132.15506 131.96189 131.27678 A2 115.04743 114.97033 114.90115 115.00575 115.30556 A3 113.06926 113.02525 112.94377 113.02212 113.36518 A4 136.01142 136.08621 136.09279 135.69952 134.91907 A5 113.73592 113.60488 113.47115 113.51776 113.77342 A6 110.19128 110.23280 110.37411 110.76810 111.30526 A7 104.83536 105.12326 105.60768 106.35505 107.06086 A8 107.98953 107.85489 107.64033 107.40999 107.25412 A9 124.92569 124.43608 123.56345 122.29005 121.17775 A10 106.67205 106.64690 106.55977 106.08851 105.40024 A11 101.00580 101.63515 102.64898 104.15316 105.57052 A12 109.77188 109.64893 109.52719 109.42089 109.32009 A13 110.83268 110.77111 110.71001 110.59925 110.47432 A14 111.99908 112.04832 112.11754 112.11488 112.11054 A15 110.95176 111.04194 111.08405 111.29097 111.43091 A16 107.71908 107.74354 107.78049 107.81340 107.85144 A17 107.10047 107.06627 107.04233 107.06993 107.14789 A18 108.03831 107.96445 107.89687 107.73863 107.61333 A19 113.19088 112.86778 112.33888 111.83587 111.58443 A20 112.28998 112.30685 112.30421 112.14775 112.24803 A21 105.63313 106.08781 106.75368 107.74458 108.38758 A22 112.06649 112.11969 112.19125 112.06993 111.63984 A23 107.83560 107.97947 108.20551 108.08042 107.91132 A24 105.17572 104.86598 104.50034 104.51898 104.69045 A25 110.74349 110.82262 110.97671 110.92060 110.74903 A26 112.62887 112.47537 112.18202 112.00972 111.89440 A27 111.04554 111.06215 111.08795 111.13635 111.30964 A28 107.55136 107.59383 107.68297 107.79031 107.84512 A29 107.52289 107.52966 107.54890 107.61024 107.69666 A30 107.11508 107.12853 107.14267 107.16713 107.14898 A31 109.68536 109.62396 109.56448 109.60041 109.44691 A32 110.23324 110.12973 109.99981 110.11332 110.53006 A33 114.34534 114.59819 114.91325 114.91416 114.74384 A34 106.99775 106.96005 106.93368 106.99227 107.10469 A35 107.89537 107.86717 107.81824 107.74835 107.61183 A36 107.39447 107.35698 107.28737 107.14723 107.08884 A37 120.50012 120.52551 120.53528 120.77240 121.01149 A38 122.38700 122.35171 122.33317 122.13127 121.92294 A39 117.10925 117.11880 117.12620 117.09312 117.06410 A40 121.69857 121.69110 121.68869 121.70076 121.70620 A41 119.85706 119.86189 119.86560 119.88488 119.92780 A42 118.44427 118.44699 118.44571 118.41434 118.36601 A43 119.97045 119.97137 119.96920 119.98000 119.99644 A44 119.95790 119.95636 119.95723 119.94853 119.93290 A45 120.07139 120.07201 120.07330 120.07115 120.07032 A46 119.55058 119.55122 119.55068 119.53466 119.51917 A47 120.20071 120.19959 120.19576 120.20847 120.22399 A48 120.24866 120.24915 120.25353 120.25683 120.25679 A49 120.05153 120.05190 120.05727 120.06456 120.07059 A50 120.07461 120.07246 120.06830 120.07175 120.07322 A51 119.87386 119.87563 119.87443 119.86369 119.85617 A52 121.61933 121.61523 121.60744 121.62632 121.64308 A53 119.79582 119.78619 119.78506 119.80939 119.83374 A54 118.58476 118.59850 118.60739 118.56413 118.52297 A55 110.93128 110.85951 110.62588 110.32964 110.17801 A56 110.11954 110.17916 110.31478 110.64216 111.05140 A57 113.73657 113.76233 113.85576 113.78619 113.42527 A58 106.34327 106.34183 106.32856 106.29792 106.30345 A59 107.73453 107.69387 107.64158 107.59538 107.56420 A60 107.64906 107.67669 107.74355 107.86078 108.00534 D1 -4.44354 -4.24419 -3.08059 -0.28913 2.96306 D2 178.77878 179.34409-179.84592-178.72574-177.64627 D3 176.84227 176.55444 176.96333 178.44494-179.88766 D4 0.06459 0.14272 0.19801 0.00833 -0.49699 D5 114.00644 113.11410 114.40605 118.20906 120.05918 D6 -128.54379-129.44481-128.22835-124.44396-122.43009 D7 -7.62536 -8.42911 -6.96063 -2.82867 -0.57843 D8 -67.25970 -67.67255 -65.63721 -60.54440 -57.13346 D9 50.19007 49.76854 51.72839 56.80258 60.37727 D10 171.10850 170.78424 172.99610 178.41788-177.77108 D11 -110.00012-105.00012-100.00007 -95.00004 -89.99993 D12 136.54357 141.49536 146.46173 151.75290 157.28237 D13 5.20296 11.01461 17.27064 24.13645 30.92263 D14 66.85707 71.49572 76.83496 83.46682 90.59861 D15 -46.59924 -42.00880 -36.70325 -29.78024 -22.11910 D16 -177.93985-172.48955-165.89434-157.39669-148.47884 D17 50.00455 49.86200 50.06123 50.14751 50.76702 D18 170.33213 170.21152 170.46236 170.51209 171.09084 D19 -68.85020 -68.96830 -68.72669 -68.73614 -68.22270 D20 -62.22160 -62.62069 -62.83704 -63.27930 -63.07430 D21 58.10597 57.72882 57.56409 57.08528 57.24952 D22 178.92365 178.54900 178.37504 177.83705 177.93597 D23 -170.84974-171.90616-173.19293-175.08875-176.12877 D24 -50.52217 -51.55664 -52.79180 -54.72417 -55.80495 D25 70.29551 69.26354 68.01915 66.02760 64.88151 D26 65.25315 60.41921 54.10438 45.10409 37.11417 D27 -62.86829 -67.51462 -73.48036 -81.77449 -89.06507 D28 -176.97883 178.47275 172.55828 163.74136 155.80215 D29 -177.74994 178.07427 172.77762 165.29498 158.75477 D30 54.12862 50.14045 45.19288 38.41639 32.57554 D31 -59.98192 -63.87219 -68.76849 -76.06775 -82.55725 D32 -65.38594 -69.33870 -74.29751 -81.62939 -88.30191 D33 166.49262 162.72747 158.11775 151.49202 145.51885 D34 52.38208 48.71483 44.15639 37.00787 30.38607 D35 174.85005 175.02519 175.85465 173.99444 171.81199 D36 -64.67008 -64.48985 -63.63915 -65.51907 -67.82845 D37 55.46362 55.56752 56.25426 54.32203 52.03037 D38 -56.91264 -56.94310 -56.50064 -59.08487 -61.67575 D39 63.56723 63.54186 64.00556 61.40162 58.68381 D40 -176.29907-176.40076-176.10103-178.75728 178.54263 D41 58.37501 58.08518 58.25975 55.55679 52.84038 D42 178.85489 178.57014 178.76596 176.04328 173.19994 D43 -61.01141 -61.37248 -61.34063 -64.11562 -66.94124 D44 -176.86299-177.76823-178.75360-179.67864-176.50143 D45 -59.29727 -60.34684 -61.47632 -62.24177 -58.77260 D46 61.79921 60.80076 59.70387 58.84212 62.43192 D47 54.42455 53.90331 53.58325 53.56881 57.34936 D48 171.99027 171.32470 170.86052 171.00568 175.07819 D49 -66.91325 -67.52770 -67.95929 -67.91042 -63.71728 D50 -62.47269 -63.00928 -63.41850 -63.23499 -59.14152 D51 55.09303 54.41211 53.85878 54.20187 58.58731 D52 176.18951 175.55971 175.03896 175.28577 179.79183 D53 65.11840 65.15650 65.04013 68.40657 72.98192 D54 -115.59569-115.59060-115.82593-112.26346-107.47308 D55 -173.57595-173.59151-173.83821-170.57697-166.03068 D56 5.70996 5.66139 5.29573 8.75300 13.51432 D57 -53.82834 -53.87384 -54.11944 -51.04951 -46.99289 D58 125.45757 125.37906 125.01450 128.28046 132.55211 D59 179.45246 179.43741 179.34889 179.58491 179.78055 D60 -0.42985 -0.50814 -0.67849 -0.47476 -0.22972 D61 0.12989 0.14650 0.17111 0.22224 0.21422 D62 -179.75241-179.79905-179.85627-179.83742-179.79605 D63 -179.28544-179.24271-179.12465-179.37156-179.61413 D64 0.60724 0.65299 0.75407 0.47943 0.21596 D65 0.02335 0.03425 0.03721 -0.01822 -0.05205 D66 179.91603 179.92994 179.91593 179.83278 179.77804 D67 -0.19483 -0.22550 -0.25877 -0.27871 -0.23663 D68 179.98827 179.96110 179.93045 179.92665 179.97432 D69 179.68908 179.72079 179.76823 179.78011 179.77349 D70 -0.12782 -0.09260 -0.04255 -0.01453 -0.01557 D71 0.10254 0.11936 0.13300 0.12377 0.08933 D72 -179.81906-179.80847-179.79919-179.80452-179.82459 D73 179.91923 179.93253 179.94356 179.91815 179.87810 D74 -0.00238 0.00470 0.01137 -0.01014 -0.03582 D75 0.04737 0.05749 0.07084 0.07583 0.06933 D76 -179.93746-179.93898-179.93546-179.90981-179.88990 D77 179.96894 179.98528-179.99701-179.99591 179.98322 D78 -0.01589 -0.01119 -0.00332 0.01845 0.02398 D79 -0.11148 -0.13581 -0.15766 -0.12911 -0.08756 D80 179.99459 179.96729 179.96224-179.98190-179.91981 D81 179.87338 179.86066 179.84864 179.85656 179.87176 D82 -0.02056 -0.03623 -0.03147 0.00376 0.03951 56 57 58 59 60 Eigenvalues -- -796.92769-796.92849-796.92984-796.93132-796.93286 R1 1.34044 1.34034 1.34119 1.34137 1.34154 R2 1.50118 1.50182 1.50270 1.50283 1.50309 R3 1.09122 1.09095 1.09091 1.09088 1.09084 R4 1.52553 1.52512 1.52352 1.52183 1.51987 R5 1.09238 1.09211 1.09211 1.09205 1.09206 R6 1.10384 1.10331 1.10271 1.10229 1.10190 R7 1.55451 1.55485 1.55820 1.55769 1.55678 R8 1.93922 1.94048 1.93072 1.92913 1.92786 R9 1.09777 1.09772 1.09743 1.09742 1.09739 R10 1.09271 1.09284 1.09350 1.09383 1.09424 R11 1.09718 1.09724 1.09704 1.09696 1.09686 R12 1.89375 1.89321 1.89279 1.89308 1.89359 R13 1.90084 1.90141 1.89697 1.89570 1.89443 R14 1.90242 1.90156 1.89964 1.89902 1.89838 R15 1.09636 1.09633 1.09632 1.09638 1.09646 R16 1.09381 1.09427 1.09613 1.09621 1.09633 R17 1.09627 1.09621 1.09571 1.09561 1.09554 R18 1.09670 1.09653 1.09705 1.09716 1.09714 R19 1.09674 1.09684 1.09631 1.09607 1.09574 R20 1.09408 1.09405 1.09359 1.09389 1.09423 R21 1.40852 1.40825 1.40871 1.40866 1.40857 R22 1.40712 1.40709 1.40631 1.40641 1.40644 R23 1.39565 1.39577 1.39525 1.39524 1.39520 R24 1.08834 1.08831 1.08918 1.08916 1.08912 R25 1.39611 1.39604 1.39658 1.39657 1.39659 R26 1.08735 1.08735 1.08734 1.08733 1.08733 R27 1.39518 1.39541 1.39505 1.39507 1.39510 R28 1.08707 1.08708 1.08707 1.08707 1.08708 R29 1.39662 1.39646 1.39710 1.39709 1.39705 R30 1.08736 1.08736 1.08737 1.08736 1.08735 R31 1.08757 1.08772 1.08764 1.08765 1.08764 R32 1.09879 1.09826 1.09839 1.09867 1.09886 R33 1.09895 1.09921 1.09897 1.09860 1.09832 R34 1.08970 1.09081 1.09163 1.09201 1.09241 A1 130.54879 129.45970 128.91934 128.50725 128.16348 A2 115.63683 116.11733 116.27738 116.51645 116.73152 A3 113.70123 114.26582 114.44116 114.57314 114.68857 A4 134.00544 132.80687 132.12730 131.46154 130.83014 A5 114.08050 114.55257 114.65376 114.98051 115.31743 A6 111.87406 112.49885 112.75399 113.02896 113.29076 A7 107.71571 108.38043 109.43383 109.60944 109.71658 A8 107.24978 107.32607 107.22925 107.60080 108.04835 A9 120.02175 118.70754 118.20690 117.26249 116.34990 A10 104.77039 104.26992 103.21357 103.10401 103.13712 A11 106.62416 107.83736 110.60460 110.99097 111.12825 A12 109.44800 109.38745 107.00673 107.23197 107.55520 A13 110.36283 110.29809 110.31814 110.38071 110.46764 A14 112.10221 112.05496 112.01708 111.91786 111.80978 A15 111.58737 111.68133 111.60227 111.66659 111.70477 A16 107.89293 107.93716 107.78923 107.78103 107.76408 A17 107.20837 107.23722 107.10752 107.11452 107.12547 A18 107.47464 107.42222 107.79624 107.77015 107.76008 A19 111.39842 110.85398 108.52369 108.48806 108.52562 A20 112.16230 112.77339 116.82724 116.46072 115.83057 A21 108.83802 108.85847 107.03232 107.21146 107.39181 A22 111.17421 110.59102 108.49815 108.18684 107.88626 A23 107.81374 108.13567 110.20791 110.24720 110.27162 A24 105.14284 105.36848 105.63872 106.16659 106.88619 A25 110.64983 110.70635 111.36258 111.27273 111.16838 A26 111.70625 111.35366 109.87782 109.83956 109.84403 A27 111.50099 111.72196 112.51558 112.68870 112.86275 A28 107.92026 107.98998 107.69953 107.61402 107.51823 A29 107.77975 107.81184 107.76407 107.73260 107.69947 A30 107.09476 107.07328 107.42146 107.48804 107.53497 A31 109.47606 109.30936 108.02927 108.14414 108.40193 A32 111.04339 111.75494 112.74026 112.80166 112.89652 A33 114.19238 113.39100 112.96738 112.78528 112.32318 A34 107.23290 107.31147 107.12535 107.16827 107.24082 A35 107.48477 107.36889 107.69123 107.68453 107.72689 A36 107.11984 107.43781 108.01499 107.99319 108.01015 A37 121.21847 121.03301 120.38513 120.35256 120.33005 A38 121.71871 121.85117 122.40173 122.43260 122.43923 A39 117.06198 117.11441 117.20105 117.20430 117.22336 A40 121.69105 121.67001 121.64997 121.65091 121.63906 A41 119.93258 119.85143 119.86410 119.85298 119.83246 A42 118.37619 118.47808 118.48592 118.49611 118.52848 A43 120.01293 119.99602 119.95767 119.95332 119.94952 A44 119.92166 119.93454 119.96565 119.97274 119.98173 A45 120.06500 120.06891 120.07660 120.07389 120.06871 A46 119.51887 119.54216 119.57576 119.58356 119.59906 A47 120.23243 120.22709 120.19342 120.19174 120.18298 A48 120.24852 120.23043 120.23082 120.22470 120.21797 A49 120.06082 120.05429 120.06969 120.06574 120.05244 A50 120.07534 120.06715 120.05224 120.05559 120.06182 A51 119.86378 119.87843 119.87805 119.87866 119.88573 A52 121.65379 121.62231 121.54556 121.54193 121.53636 A53 119.83612 119.81982 119.79751 119.80454 119.79003 A54 118.50971 118.55737 118.65689 118.65347 118.67354 A55 110.11472 110.13761 109.86014 109.90457 109.97460 A56 111.38115 111.81258 112.01780 111.98106 111.97329 A57 113.14041 112.64783 112.57765 112.55298 112.53807 A58 106.30826 106.33605 106.28311 106.30285 106.32487 A59 107.49663 107.45822 107.69774 107.74130 107.75326 A60 108.09368 108.15676 108.11913 108.07743 107.99716 D1 5.61457 7.96246 12.94502 13.36237 13.40046 D2 -176.93039-176.77926-175.59320-175.70048-175.89675 D3 -178.54838-176.90383-174.41355-174.38347-174.45675 D4 -1.09334 -1.64555 -2.95177 -3.44631 -3.75396 D5 120.48951 125.59865 125.08620 121.75820 119.80386 D6 -121.83027-116.40290-117.03291-120.33039-122.21667 D7 0.17724 5.64877 5.07047 1.67288 -0.33512 D8 -55.41176 -49.60864 -47.66677 -50.62127 -52.47351 D9 62.26847 68.38980 70.21412 67.29013 65.50595 D10 -175.72402-169.55853-167.68250-170.70659-172.61250 D11 -84.99985 -79.99977 -74.99983 -69.99982 -64.99982 D12 162.70169 167.92983 173.70379 178.56062-176.75925 D13 37.10465 43.36669 52.78523 57.68997 62.21550 D14 97.50387 104.66836 113.41408 118.92545 124.14876 D15 -14.79460 -7.40204 2.11770 7.48589 12.38934 D16 -140.39164-131.96518-118.80086-113.38476-108.63591 D17 51.57491 52.10768 55.01668 55.95285 57.03344 D18 171.86911 172.38209 175.09231 175.99501 177.04162 D19 -67.51817 -67.03944 -63.93018 -63.08542 -62.10086 D20 -62.71675 -62.73785 -60.49127 -59.85465 -59.09682 D21 57.57746 57.53656 59.58437 60.18751 60.91136 D22 178.19018 178.11503-179.43812-178.89292-178.23112 D23 -176.72505-177.86142-177.22422-177.06661-176.61691 D24 -56.43085 -57.58702 -57.14859 -57.02444 -56.60874 D25 64.18187 62.99146 63.82892 63.89513 64.24878 D26 30.86613 29.09487 53.30546 55.55586 58.54183 D27 -94.47983 -95.52258 -69.67924 -66.72258 -62.93002 D28 149.60780 147.91754 172.22992 174.60678 177.74253 D29 153.50269 152.72964-179.46527-177.42389-174.94384 D30 28.15673 28.11220 57.55003 60.29768 63.58432 D31 -87.75564 -88.44768 -60.54082 -58.37296 -55.74314 D32 -93.69259 -94.45629 -67.72727 -65.50760 -62.74535 D33 140.96145 140.92626 169.28803 172.21397 175.78281 D34 25.04907 24.36638 51.19719 53.54332 56.45535 D35 170.92680 171.77378-179.44845-179.51269-178.99067 D36 -68.81248 -68.07406 -60.20263 -60.45488 -60.11449 D37 50.98031 51.60147 59.43503 59.35394 59.87141 D38 -63.17928 -62.38009 -51.57011 -52.32805 -52.76239 D39 57.08144 57.77207 67.67572 66.72976 66.11379 D40 176.87423 177.44760-172.68663-173.46142-173.90031 D41 51.57427 52.51560 63.64694 63.36541 63.63380 D42 171.83499 172.66776-177.10724-177.57678-177.49001 D43 -68.37222 -67.65671 -57.46958 -57.76796 -57.50411 D44 -172.70383-164.75385-167.83091-171.40157-175.07159 D45 -54.49077 -46.11394 -49.65431 -53.06032 -56.41306 D46 66.74883 75.49744 73.15429 69.62634 66.01480 D47 61.82732 70.48498 69.17122 66.16242 63.11531 D48 -179.95963-170.87512-172.65218-175.49633-178.22616 D49 -58.72002 -49.26374 -49.84358 -52.80967 -55.79830 D50 -54.57694 -46.13709 -48.98674 -52.16470 -55.46815 D51 63.63611 72.50282 69.18986 66.17655 63.19038 D52 -175.12429-165.88580-168.00154-171.13680-174.38176 D53 78.53595 82.06532 63.86161 63.35481 62.94954 D54 -101.80776 -98.37898-117.43906-117.85965-118.06515 D55 -160.49727-157.42244-178.30990-178.73413-178.97570 D56 19.15902 22.13326 0.38944 0.05141 0.00962 D57 -41.81181 -39.13927 -61.30151 -61.77842 -61.95709 D58 137.84449 140.41643 117.39782 117.00712 117.02823 D59 179.94923 179.90815 178.85572 178.87872 179.04041 D60 0.10768 0.16249 -1.15216 -1.10716 -0.93286 D61 0.27755 0.33214 0.09043 0.03123 0.00344 D62 -179.56401-179.41351-179.91745-179.95464-179.96984 D63 -179.82276-179.77203-178.66434-178.71093-178.89721 D64 -0.04917 -0.03414 1.26261 1.19904 1.00903 D65 -0.15283 -0.19975 0.07414 0.11073 0.11789 D66 179.62075 179.53814-179.99891-179.97930-179.97587 D67 -0.20883 -0.22900 -0.17311 -0.13428 -0.10576 D68 -179.97520-179.96421 179.92535 179.95433 179.96633 D69 179.63511 179.52003 179.83467 179.85178 179.86786 D70 -0.13126 -0.21518 -0.06687 -0.05961 -0.06005 D71 0.00512 -0.01864 0.08919 0.09539 0.08770 D72 -179.84042-179.81363-179.90460-179.90784-179.91657 D73 179.77115 179.71621 179.99062-179.99331-179.98445 D74 -0.07439 -0.07878 -0.00317 0.00346 0.01127 D75 0.11692 0.14820 0.07202 0.04371 0.03119 D76 -179.79494-179.72146-179.98093-179.99488-179.99287 D77 179.96244 179.94318-179.93419-179.95306-179.96453 D78 0.05058 0.07352 0.01286 0.00835 0.01141 D79 -0.04047 -0.03555 -0.15599 -0.14970 -0.13695 D80 -179.81696-179.77665 179.91625 179.93933 179.95580 D81 179.87158 179.83436 179.89687 179.88882 179.88707 D82 0.09509 0.09326 -0.03088 -0.02215 -0.02018 61 62 63 64 65 Eigenvalues -- -796.93442-796.93592-796.93729-796.93849-796.93951 R1 1.34164 1.34163 1.34160 1.34156 1.34153 R2 1.50339 1.50358 1.50363 1.50360 1.50359 R3 1.09078 1.09067 1.09061 1.09058 1.09057 R4 1.51791 1.51593 1.51425 1.51268 1.51120 R5 1.09209 1.09207 1.09204 1.09200 1.09199 R6 1.10153 1.10120 1.10090 1.10059 1.10027 R7 1.55544 1.55389 1.55225 1.55062 1.54910 R8 1.92708 1.92677 1.92650 1.92627 1.92609 R9 1.09736 1.09733 1.09730 1.09729 1.09726 R10 1.09458 1.09483 1.09487 1.09487 1.09489 R11 1.09682 1.09684 1.09699 1.09713 1.09722 R12 1.89401 1.89429 1.89431 1.89427 1.89422 R13 1.89352 1.89319 1.89305 1.89297 1.89301 R14 1.89786 1.89766 1.89752 1.89740 1.89731 R15 1.09650 1.09649 1.09648 1.09648 1.09647 R16 1.09643 1.09650 1.09647 1.09643 1.09638 R17 1.09555 1.09563 1.09574 1.09586 1.09597 R18 1.09703 1.09692 1.09681 1.09672 1.09664 R19 1.09549 1.09537 1.09546 1.09561 1.09577 R20 1.09449 1.09478 1.09493 1.09505 1.09517 R21 1.40849 1.40844 1.40843 1.40844 1.40845 R22 1.40642 1.40639 1.40642 1.40646 1.40648 R23 1.39515 1.39510 1.39509 1.39509 1.39509 R24 1.08908 1.08904 1.08899 1.08896 1.08894 R25 1.39663 1.39665 1.39664 1.39662 1.39662 R26 1.08732 1.08732 1.08732 1.08732 1.08732 R27 1.39513 1.39516 1.39517 1.39518 1.39518 R28 1.08709 1.08709 1.08709 1.08709 1.08709 R29 1.39700 1.39694 1.39690 1.39687 1.39685 R30 1.08734 1.08733 1.08733 1.08733 1.08732 R31 1.08760 1.08756 1.08756 1.08757 1.08757 R32 1.09891 1.09881 1.09879 1.09877 1.09875 R33 1.09819 1.09811 1.09818 1.09830 1.09842 R34 1.09279 1.09321 1.09339 1.09348 1.09353 A1 127.91394 127.60842 127.50609 127.49822 127.52110 A2 116.91109 117.11395 117.22020 117.27590 117.30935 A3 114.78732 114.95358 115.02551 115.04746 115.05138 A4 130.28604 129.72624 129.40006 129.20230 129.07544 A5 115.62600 115.96905 116.21660 116.39814 116.54780 A6 113.53890 113.80214 113.96162 114.06523 114.12514 A7 109.75777 109.74187 109.69886 109.66063 109.63369 A8 108.49677 108.92981 109.31139 109.65813 109.98317 A9 115.45227 114.68881 113.87846 113.11170 112.37109 A10 103.37699 103.76709 104.33873 104.96552 105.57434 A11 111.01599 110.61515 110.11039 109.48498 108.81604 A12 107.99786 108.50844 109.06369 109.64064 110.22899 A13 110.56200 110.64667 110.73672 110.82114 110.88974 A14 111.73186 111.68998 111.64483 111.60817 111.57587 A15 111.70035 111.67332 111.62082 111.55184 111.49012 A16 107.75122 107.74211 107.77868 107.82532 107.87258 A17 107.14352 107.15776 107.16270 107.16388 107.16125 A18 107.74391 107.72332 107.69130 107.66705 107.65008 A19 108.57476 108.65462 108.80878 109.02037 109.22780 A20 115.01040 114.27694 113.48713 112.68323 111.93026 A21 107.58994 107.74752 107.94405 108.12555 108.31810 A22 107.79497 107.92085 108.15788 108.41189 108.65421 A23 110.24916 110.18671 110.14975 110.11600 110.07144 A24 107.59359 108.03416 108.27928 108.47356 108.62975 A25 111.11411 111.10251 111.12047 111.13907 111.16843 A26 109.87278 109.95404 109.99511 110.03503 110.07474 A27 112.93976 112.91501 112.87070 112.81973 112.75878 A28 107.46974 107.46565 107.47260 107.47620 107.47441 A29 107.68070 107.66090 107.64636 107.63391 107.63024 A30 107.54608 107.52370 107.51705 107.51920 107.51716 A31 108.74743 109.03114 109.33276 109.63111 109.89302 A32 112.94568 112.93621 112.80110 112.64113 112.48378 A33 111.80026 111.49686 111.31710 111.17735 111.07901 A34 107.32510 107.38863 107.42764 107.45082 107.45707 A35 107.79509 107.83376 107.87892 107.91880 107.95234 A36 108.01129 107.95232 107.89306 107.83997 107.79951 A37 120.33985 120.36299 120.39602 120.42928 120.46355 A38 122.41126 122.38038 122.34935 122.31917 122.28557 A39 117.24602 117.25636 117.25460 117.25113 117.24998 A40 121.62212 121.61400 121.61418 121.61496 121.61324 A41 119.81730 119.81275 119.81644 119.82197 119.82589 A42 118.56057 118.57322 118.56932 118.56301 118.56080 A43 119.94813 119.94766 119.94844 119.94994 119.95205 A44 119.98881 119.98920 119.98566 119.98180 119.98265 A45 120.06302 120.06309 120.06585 120.06820 120.06523 A46 119.61434 119.62183 119.62176 119.62043 119.62004 A47 120.17289 120.16677 120.16656 120.16798 120.16687 A48 120.21277 120.21140 120.21167 120.21158 120.21307 A49 120.03653 120.02679 120.02584 120.02619 120.02550 A50 120.06873 120.07112 120.07030 120.06977 120.07048 A51 119.89474 119.90209 119.90385 119.90404 119.90401 A52 121.53272 121.53330 121.53513 121.53731 121.53913 A53 119.76065 119.73282 119.72799 119.72886 119.73184 A54 118.70657 118.73379 118.73677 118.73371 118.72890 A55 110.07345 110.21109 110.34790 110.47343 110.59301 A56 111.92330 111.87276 111.75259 111.62218 111.49192 A57 112.53387 112.43468 112.44803 112.50466 112.56120 A58 106.36225 106.43455 106.45532 106.45451 106.45432 A59 107.76000 107.77063 107.80134 107.82768 107.85485 A60 107.91011 107.84739 107.76732 107.68770 107.61212 D1 12.88423 11.89413 10.51953 9.05685 7.56307 D2 -176.27367-176.83533-177.46178-178.04216-178.59257 D3 -174.68673-175.01523-175.52447-176.06820-176.60891 D4 -3.84463 -3.74469 -3.50577 -3.16722 -2.76455 D5 118.92742 119.70035 120.14707 120.61817 121.20252 D6 -123.01355-122.09249-121.60674-121.13784-120.55906 D7 -1.28573 -0.55563 -0.25197 0.05954 0.48644 D8 -53.63715 -53.51699 -53.92183 -54.35403 -54.70571 D9 64.42187 64.69016 64.32436 63.88996 63.53271 D10 -173.85031-173.77297-174.32087-174.91266-175.42179 D11 -59.99973 -54.99983 -49.99977 -45.00014 -40.00000 D12 -172.29506-167.97747-163.84022-159.76060-155.66131 D13 66.36896 70.21825 73.90979 77.52002 81.14062 D14 129.00553 133.57664 137.83486 141.96326 146.03315 D15 16.71020 20.59900 23.99442 27.20280 30.37184 D16 -104.62577-101.20528 -98.25558 -95.51658 -92.82623 D17 57.86532 58.46989 58.59301 58.75193 59.03047 D18 177.86951 178.49206 178.69241 178.94319 179.30662 D19 -61.35154 -60.80363 -60.71238 -60.56590 -60.28910 D20 -58.61909 -58.38216 -58.67992 -58.97793 -59.16707 D21 61.38510 61.64001 61.41947 61.21333 61.10907 D22 -177.83595-177.65568-177.98532-178.29575-178.48664 D23 -176.31991-176.04688-176.31327-176.49394-176.52480 D24 -56.31572 -56.02471 -56.21387 -56.30268 -56.24866 D25 64.46323 64.67960 64.38134 64.18824 64.15562 D26 61.03165 62.93860 62.57393 61.68922 60.75060 D27 -59.80162 -57.62792 -57.88775 -58.72027 -59.62061 D28 -179.65619-177.69027-177.90039-178.60001-179.35924 D29 -173.24215-172.30185-173.73912-175.69285-177.64119 D30 65.92458 67.13163 65.79921 63.89765 61.98761 D31 -53.92999 -52.93073 -54.21344 -55.98209 -57.75103 D32 -60.57307 -59.09489 -59.81232 -61.03987 -62.30958 D33 178.59366-179.66142 179.72600 178.55063 177.31922 D34 58.73909 60.27623 59.71336 58.67089 57.58058 D35 -178.38092-178.20611-178.85459-179.62583 179.86302 D36 -59.58046 -59.36598 -59.96821 -60.69761 -61.16687 D37 60.49051 60.71686 60.10541 59.37271 58.88798 D38 -53.19104 -53.78646 -55.15786 -56.62386 -57.77820 D39 65.60942 65.05368 63.72852 62.30436 61.19191 D40 -174.31961-174.86349-176.19786-177.62533-178.75324 D41 63.98779 63.96034 63.00306 61.90377 61.05853 D42 -177.21175-177.19952-178.11056-179.16801-179.97136 D43 -57.14078 -57.11669 -58.03695 -59.09770 -59.91651 D44 -178.20846-179.75870 179.67225 179.34176 179.00831 D45 -59.18367 -60.46849 -60.86943 -61.07032 -61.31940 D46 62.88719 61.29196 60.58418 60.09942 59.61722 D47 60.53273 59.26750 58.84333 58.58345 58.30344 D48 179.55752 178.55771 178.30165 178.17138 177.97573 D49 -58.37162 -59.68183 -60.24473 -60.65889 -61.08765 D50 -58.35590 -59.85673 -60.50565 -60.97963 -61.43599 D51 60.66888 59.43348 58.95266 58.60829 58.23631 D52 -177.26026-178.80607-179.59372 179.77803 179.17293 D53 63.77315 66.14439 67.22004 67.73091 67.69570 D54 -116.85949-114.05060-112.72629-112.02526-111.95014 D55 -177.98912-175.46376-174.10649-173.25051-172.94387 D56 1.37823 4.34125 5.94717 6.99332 7.41030 D57 -60.68550 -57.78696 -56.02034 -54.76074 -54.09215 D58 118.68185 122.01805 124.03332 125.48309 126.26201 D59 179.41246 179.84188-179.92043-179.73722-179.63344 D60 -0.54608 -0.08721 0.16406 0.35417 0.46404 D61 0.01321 0.02712 0.02858 0.03099 0.02978 D62 -179.94533-179.90197-179.88694-179.87761-179.87275 D63 -179.29431-179.75892 179.99078 179.80186 179.69986 D64 0.61850 0.13452 -0.12947 -0.32481 -0.43343 D65 0.09155 0.05182 0.04285 0.03836 0.04324 D66 -179.99564 179.94526 179.92260 179.91168 179.90995 D67 -0.09416 -0.07663 -0.07030 -0.06774 -0.07023 D68 179.97347-179.99528-179.98022-179.97514-179.97411 D69 179.86488 179.85332 179.84623 179.84198 179.83349 D70 -0.06748 -0.06534 -0.06369 -0.06542 -0.07039 D71 0.07083 0.04692 0.04021 0.03464 0.03726 D72 -179.92523-179.92414-179.92080-179.92084-179.91742 D73 -179.99686 179.96552 179.95006 179.94196 179.94106 D74 0.00709 -0.00554 -0.01095 -0.01352 -0.01361 D75 0.03182 0.03042 0.02976 0.03330 0.03427 D76 -179.97710-179.94769-179.93493-179.92511-179.92090 D77 -179.97212-179.99854 179.99075 179.98876 179.98893 D78 0.01896 0.02335 0.02606 0.03035 0.03376 D79 -0.11534 -0.08119 -0.07248 -0.07089 -0.07574 D80 179.97096-179.97566-179.95339-179.94544-179.94375 D81 179.89357 179.89696 179.89227 179.88758 179.87951 D82 -0.02014 0.00249 0.01136 0.01303 0.01150 66 67 68 69 70 Eigenvalues -- -796.94033-796.94097-796.94144-796.94173-796.94189 R1 1.34152 1.34155 1.34155 1.34154 1.34150 R2 1.50357 1.50361 1.50361 1.50360 1.50359 R3 1.09057 1.09056 1.09059 1.09064 1.09068 R4 1.50979 1.50840 1.50729 1.50642 1.50569 R5 1.09203 1.09211 1.09216 1.09220 1.09224 R6 1.09995 1.09961 1.09941 1.09931 1.09920 R7 1.54781 1.54684 1.54599 1.54537 1.54510 R8 1.92599 1.92594 1.92592 1.92605 1.92608 R9 1.09724 1.09719 1.09716 1.09712 1.09706 R10 1.09493 1.09503 1.09509 1.09515 1.09526 R11 1.09729 1.09735 1.09742 1.09751 1.09754 R12 1.89421 1.89441 1.89435 1.89427 1.89439 R13 1.89303 1.89294 1.89288 1.89285 1.89277 R14 1.89721 1.89717 1.89704 1.89692 1.89685 R15 1.09645 1.09642 1.09641 1.09641 1.09642 R16 1.09633 1.09631 1.09627 1.09624 1.09626 R17 1.09607 1.09617 1.09622 1.09625 1.09629 R18 1.09657 1.09650 1.09644 1.09639 1.09633 R19 1.09591 1.09602 1.09616 1.09627 1.09635 R20 1.09531 1.09543 1.09553 1.09562 1.09570 R21 1.40845 1.40841 1.40843 1.40847 1.40846 R22 1.40652 1.40662 1.40658 1.40653 1.40654 R23 1.39510 1.39516 1.39514 1.39510 1.39512 R24 1.08891 1.08885 1.08886 1.08889 1.08889 R25 1.39662 1.39657 1.39660 1.39663 1.39663 R26 1.08732 1.08732 1.08732 1.08731 1.08731 R27 1.39518 1.39521 1.39519 1.39517 1.39516 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39682 1.39675 1.39676 1.39679 1.39678 R30 1.08732 1.08733 1.08732 1.08732 1.08732 R31 1.08756 1.08756 1.08755 1.08755 1.08753 R32 1.09868 1.09849 1.09843 1.09842 1.09836 R33 1.09856 1.09874 1.09883 1.09889 1.09897 R34 1.09358 1.09379 1.09385 1.09388 1.09396 A1 127.55598 127.52929 127.59850 127.70713 127.77411 A2 117.32812 117.35987 117.34891 117.31385 117.28945 A3 115.04538 115.07237 115.03560 114.97307 114.93430 A4 128.99091 128.88240 128.88099 128.92861 128.93889 A5 116.67347 116.79094 116.83946 116.83455 116.82373 A6 114.15610 114.20139 114.21105 114.20885 114.22932 A7 109.64274 109.64361 109.63396 109.62546 109.61783 A8 110.27916 110.54213 110.75220 110.90182 110.98996 A9 111.68944 111.21523 110.83334 110.52791 110.37479 A10 106.13486 106.60260 107.09406 107.52274 107.85609 A11 108.14541 107.47393 106.78300 106.20221 105.75984 A12 110.76837 111.20008 111.58121 111.88842 112.05728 A13 110.93960 110.96799 110.99390 111.00534 110.99530 A14 111.54864 111.53139 111.50608 111.48234 111.48515 A15 111.44328 111.41153 111.38163 111.36245 111.33829 A16 107.91484 107.94293 107.98300 108.01958 108.04734 A17 107.16017 107.16200 107.16773 107.17569 107.17815 A18 107.63500 107.62717 107.61274 107.60184 107.60482 A19 109.39557 109.52829 109.72037 109.90904 110.03913 A20 111.25529 110.71273 110.17134 109.69972 109.41090 A21 108.52348 108.69202 108.73435 108.76539 108.76843 A22 108.86435 109.02269 109.21015 109.38224 109.48951 A23 110.01397 109.92333 109.90844 109.89162 109.81630 A24 108.77826 108.95041 109.08297 109.17658 109.29848 A25 111.19762 111.18721 111.22982 111.25607 111.23615 A26 110.10902 110.16930 110.21722 110.27860 110.38124 A27 112.70026 112.66630 112.58821 112.51411 112.47005 A28 107.48012 107.50498 107.48388 107.45444 107.42986 A29 107.62686 107.61187 107.61560 107.61938 107.60978 A30 107.51072 107.48558 107.49045 107.50239 107.49638 A31 110.13043 110.35521 110.55663 110.74144 110.88593 A32 112.36583 112.32124 112.21044 112.06468 111.99559 A33 110.97973 110.82742 110.73775 110.69460 110.62514 A34 107.46572 107.49268 107.46973 107.44898 107.45273 A35 107.97268 107.99176 108.03252 108.07292 108.10267 A36 107.75330 107.68076 107.66407 107.65026 107.61114 A37 120.51692 120.62699 120.61930 120.58769 120.62680 A38 122.23379 122.12841 122.13212 122.16141 122.12088 A39 117.24785 117.24160 117.24521 117.24770 117.24839 A40 121.61089 121.60852 121.60693 121.60757 121.60452 A41 119.83077 119.83980 119.83917 119.83641 119.83637 A42 118.55825 118.55147 118.55375 118.55591 118.55901 A43 119.95548 119.96225 119.96101 119.95843 119.96062 A44 119.98112 119.97322 119.97432 119.97542 119.97454 A45 120.06331 120.06440 120.06457 120.06607 120.06476 A46 119.61897 119.61577 119.61711 119.61789 119.61768 A47 120.16763 120.17129 120.16911 120.16800 120.16757 A48 120.21338 120.21290 120.21376 120.21410 120.21473 A49 120.02413 120.02135 120.02161 120.02401 120.02220 A50 120.07222 120.07245 120.07173 120.07067 120.07099 A51 119.90363 119.90616 119.90663 119.90530 119.90680 A52 121.54262 121.55046 121.54809 121.54435 121.54652 A53 119.73372 119.72854 119.72923 119.73623 119.73429 A54 118.72350 118.72079 118.72251 118.71928 118.71905 A55 110.69331 110.75554 110.80353 110.82074 110.79124 A56 111.37578 111.32834 111.23354 111.15935 111.17126 A57 112.60980 112.59401 112.65726 112.73847 112.77037 A58 106.46242 106.49154 106.50068 106.49487 106.48113 A59 107.86850 107.85954 107.86344 107.85173 107.81205 A60 107.55527 107.53752 107.50571 107.49514 107.53207 D1 6.11635 4.93558 3.57711 2.35678 1.60372 D2 -179.08229-179.40517-179.63341-179.69619-179.49851 D3 -177.10779-177.44552-178.00636-178.58074-178.95885 D4 -2.30643 -1.78627 -1.21688 -0.63371 -0.06109 D5 122.19124 124.38812 125.10521 125.50074 126.49869 D6 -119.56937-117.32618-116.62736-116.27546-115.30603 D7 1.35325 3.52827 4.16240 4.50429 5.55233 D8 -54.64725 -53.27717 -53.34248 -53.58036 -52.94995 D9 63.59213 65.00853 64.92495 64.64345 65.24533 D10 -175.48525-174.13702-174.28529-174.57681-173.89631 D11 -34.99990 -30.00003 -24.99994 -20.00009 -15.00004 D12 -151.51615-147.24164-142.96388-138.57779-134.03934 D13 84.85659 88.72216 92.63094 96.73350 101.10165 D14 150.09103 154.24798 158.14093 162.00842 166.07861 D15 33.57477 37.00636 40.17699 43.43072 47.03931 D16 -90.05248 -87.02983 -84.22819 -81.25799 -77.81970 D17 59.37325 59.76125 59.93729 59.93190 60.09692 D18 179.71863-179.84999-179.62250-179.58970-179.39437 D19 -59.94729 -59.55952 -59.38820 -59.39858 -59.21403 D20 -59.30929 -59.33915 -59.56473 -59.90968 -59.99583 D21 61.03609 61.04961 60.87547 60.56873 60.51288 D22 -178.62983-178.65992-178.89022-179.24015-179.30678 D23 -176.46690-176.19385-176.08466-176.15328-175.99865 D24 -56.12152 -55.80509 -55.64446 -55.67488 -55.48994 D25 64.21256 64.48538 64.58985 64.51625 64.69039 D26 59.99945 59.95350 59.58752 59.17989 59.38886 D27 -60.31541 -60.30116 -60.68109 -61.12366 -60.94659 D28 -179.95908-179.93473 179.82204 179.52682 179.72432 D29 -179.26685 179.97017 178.94625 178.01414 177.87558 D30 60.41828 59.71551 58.67763 57.71059 57.54013 D31 -59.22538 -59.91805 -60.81924 -61.63894 -61.78896 D32 -63.35099 -63.70865 -64.34476 -64.94441 -64.85889 D33 176.33415 176.03669 175.38662 174.75204 174.80566 D34 56.69048 56.40312 55.88975 55.40252 55.47658 D35 179.51492 179.16393 178.99035 178.96239 178.94821 D36 -61.46726 -61.75486 -61.89652 -61.90456 -61.89532 D37 58.56435 58.26406 58.10988 58.11019 58.15345 D38 -58.71939 -59.55558 -60.15845 -60.54200 -60.76382 D39 60.29844 59.52564 58.95467 58.59106 58.39264 D40 -179.66995 179.54456 178.96107 178.60580 178.44141 D41 60.39134 59.80742 59.47243 59.29955 59.24762 D42 179.40917 178.88863 178.58555 178.43261 178.40409 D43 -60.55922 -61.09245 -61.40805 -61.55265 -61.54714 D44 178.96818 179.04867 178.10285 177.40740 177.23070 D45 -61.26367 -61.02439 -61.93473 -62.62719 -62.74638 D46 59.46120 59.46977 58.40018 57.56187 57.29897 D47 58.34014 58.49271 57.52714 56.78412 56.56002 D48 178.10830 178.41964 177.48956 176.74953 176.58295 D49 -61.16684 -61.08620 -62.17553 -63.06141 -63.37171 D50 -61.53973 -61.47308 -62.61229 -63.49576 -63.76787 D51 58.22843 58.45386 57.35013 56.46965 56.25505 D52 178.95329 178.94802 177.68504 176.65871 176.30040 D53 68.09117 70.35703 69.11111 67.44757 67.43396 D54 -111.46054-108.99466-110.20214-111.88358-111.82507 D55 -172.25333-169.77664-170.77092-172.19473-172.09290 D56 8.19496 10.87167 9.91583 8.47412 8.64806 D57 -53.08996 -50.36948 -51.06252 -52.22810 -51.96530 D58 127.35832 130.27883 129.62422 128.44075 128.77566 D59 -179.54395-179.32944-179.30580-179.32495-179.25032 D60 0.56948 0.83926 0.83811 0.79454 0.86924 D61 0.02953 0.05304 0.04007 0.03816 0.04381 D62 -179.85704-179.77826-179.81601-179.84235-179.83663 D63 179.60909 179.38163 179.36090 179.38813 179.31097 D64 -0.53791 -0.78387 -0.79156 -0.75467 -0.82150 D65 0.04348 0.00910 0.02564 0.03577 0.02816 D66 179.89648 179.84360 179.87318 179.89297 179.89568 D67 -0.07043 -0.07006 -0.06810 -0.07210 -0.07191 D68 -179.96554-179.94183-179.95109-179.96917-179.97250 D69 179.81754 179.76334 179.78978 179.80989 179.81000 D70 -0.07757 -0.10842 -0.09321 -0.08718 -0.09058 D71 0.03793 0.02353 0.02954 0.03141 0.02713 D72 -179.91106-179.90711-179.91236-179.92001-179.92792 D73 179.93295 179.89518 179.91242 179.92838 179.92762 D74 -0.01604 -0.03546 -0.02948 -0.02304 -0.02742 D75 0.03359 0.03733 0.03484 0.04103 0.04338 D76 -179.91330-179.89200-179.90445-179.91191-179.91518 D77 179.98256 179.96794 179.97670 179.99242 179.99840 D78 0.03567 0.03861 0.03742 0.03949 0.03984 D79 -0.07552 -0.05412 -0.06325 -0.07570 -0.07194 D80 -179.92996-179.89025-179.91228-179.93431-179.94077 D81 179.87146 179.87533 179.87613 179.87731 179.88669 D82 0.01702 0.03920 0.02710 0.01871 0.01786 71 72 73 Eigenvalues -- -796.94192-796.94185-796.94168 R1 1.34147 1.34142 1.34136 R2 1.50354 1.50353 1.50347 R3 1.09074 1.09079 1.09084 R4 1.50536 1.50539 1.50574 R5 1.09230 1.09237 1.09239 R6 1.09910 1.09904 1.09904 R7 1.54491 1.54487 1.54485 R8 1.92602 1.92580 1.92548 R9 1.09700 1.09694 1.09689 R10 1.09538 1.09552 1.09568 R11 1.09754 1.09750 1.09743 R12 1.89451 1.89467 1.89485 R13 1.89275 1.89280 1.89293 R14 1.89675 1.89670 1.89662 R15 1.09643 1.09643 1.09644 R16 1.09627 1.09630 1.09633 R17 1.09631 1.09631 1.09630 R18 1.09627 1.09623 1.09620 R19 1.09642 1.09649 1.09654 R20 1.09575 1.09579 1.09581 R21 1.40847 1.40845 1.40845 R22 1.40652 1.40652 1.40653 R23 1.39512 1.39513 1.39513 R24 1.08889 1.08889 1.08888 R25 1.39665 1.39665 1.39666 R26 1.08731 1.08731 1.08731 R27 1.39514 1.39514 1.39513 R28 1.08708 1.08708 1.08708 R29 1.39678 1.39677 1.39677 R30 1.08732 1.08733 1.08733 R31 1.08751 1.08749 1.08748 R32 1.09840 1.09842 1.09845 R33 1.09896 1.09893 1.09890 R34 1.09394 1.09389 1.09378 A1 127.85994 127.92962 127.95932 A2 117.25982 117.23708 117.23154 A3 114.87988 114.83330 114.80867 A4 128.95399 128.92680 128.84853 A5 116.79125 116.75403 116.70629 A6 114.25475 114.31273 114.41791 A7 109.61598 109.60393 109.57441 A8 111.04646 111.07256 111.10859 A9 110.27028 110.26569 110.31625 A10 108.14762 108.37069 108.54553 A11 105.37120 105.06173 104.76642 A12 112.19056 112.25438 112.30117 A13 110.98493 110.96471 110.94181 A14 111.48744 111.49768 111.50652 A15 111.30930 111.27689 111.25257 A16 108.07476 108.10029 108.12060 A17 107.18052 107.17918 107.17663 A18 107.61417 107.63461 107.65722 A19 110.17056 110.28403 110.39346 A20 109.13808 108.99713 108.90828 A21 108.79129 108.78845 108.80011 A22 109.59653 109.64515 109.66568 A23 109.74522 109.66691 109.59801 A24 109.37917 109.43844 109.45406 A25 111.21277 111.17526 111.13255 A26 110.48365 110.58188 110.66929 A27 112.42466 112.39588 112.38060 A28 107.40024 107.37330 107.35078 A29 107.60459 107.60489 107.60899 A30 107.49613 107.48924 107.47662 A31 111.02250 111.10907 111.16158 A32 111.89473 111.83343 111.78511 A33 110.57803 110.55732 110.56765 A34 107.46860 107.48542 107.50817 A35 108.14103 108.16767 108.17848 A36 107.56923 107.52078 107.47147 A37 120.64865 120.67772 120.69779 A38 122.09828 122.06919 122.05062 A39 117.24920 117.24942 117.24847 A40 121.60208 121.59989 121.59846 A41 119.83451 119.83091 119.82616 A42 118.56330 118.56907 118.57521 A43 119.96216 119.96369 119.96575 A44 119.97400 119.97297 119.97154 A45 120.06377 120.06327 120.06263 A46 119.61751 119.61752 119.61688 A47 120.16658 120.16619 120.16551 A48 120.21590 120.21628 120.21759 A49 120.02092 120.01928 120.01810 A50 120.07283 120.07222 120.07251 A51 119.90625 119.90848 119.90938 A52 121.54807 121.55014 121.55229 A53 119.73494 119.73259 119.73279 A54 118.71687 118.71716 118.71480 A55 110.77279 110.73726 110.72990 A56 111.14449 111.12596 111.10754 A57 112.81880 112.85194 112.84353 A58 106.46487 106.46193 106.46352 A59 107.79493 107.77541 107.76734 A60 107.56005 107.60333 107.64601 D1 0.73448 -0.03541 -0.86298 D2 -179.30949-179.05196-178.84077 D3 -179.49655 179.96527 179.39996 D4 0.45948 0.94872 1.42217 D5 126.11349 125.69034 125.33232 D6 -115.74043-116.20181-116.57427 D7 5.16880 4.77328 4.43678 D8 -53.66013 -54.31032 -54.92525 D9 64.48595 63.79752 63.16817 D10 -174.60482-175.22738-175.82079 D11 -10.00006 -5.00009 -0.00013 D12 -129.43477-124.72050-119.94164 D13 105.56951 110.18588 114.84112 D14 170.04298 174.03628 178.01595 D15 50.60828 54.31587 58.07444 D16 -74.38744 -70.77775 -67.14280 D17 60.20982 60.38045 60.55398 D18 -179.25216-179.05598-178.86632 D19 -59.07815 -58.87113 -58.66330 D20 -60.09928 -60.07238 -59.99718 D21 60.43874 60.49118 60.58252 D22 -179.38726-179.32396-179.21446 D23 -175.88192-175.65051-175.34878 D24 -55.34390 -55.08695 -54.76908 D25 64.83011 65.09791 65.43394 D26 59.61139 60.24079 61.08005 D27 -60.76574 -60.17743 -59.37474 D28 179.95387-179.44548-178.61671 D29 177.82000 178.25832 178.92273 D30 57.44287 57.84011 58.46794 D31 -61.83751 -61.42794 -60.77403 D32 -64.72872 -64.17627 -63.45611 D33 174.89414 175.40552 176.08910 D34 55.61376 56.13747 56.84713 D35 179.09374 179.24205 179.40904 D36 -61.73505 -61.58051 -61.41226 D37 58.35398 58.54857 58.75116 D38 -60.80558 -60.72975 -60.59107 D39 58.36563 58.44769 58.58762 D40 178.45466 178.57677 178.75105 D41 59.32758 59.45796 59.58582 D42 178.49879 178.63539 178.76452 D43 -61.41218 -61.23553 -61.07206 D44 177.14551 177.30848 177.67121 D45 -62.78567 -62.58338 -62.18842 D46 57.10723 57.19358 57.50128 D47 56.41667 56.49805 56.76919 D48 176.48548 176.60619 176.90956 D49 -63.62161 -63.61685 -63.40074 D50 -63.93958 -63.82875 -63.49534 D51 56.12923 56.27940 56.64503 D52 176.02214 176.05635 176.33473 D53 66.96986 66.91662 67.10268 D54 -112.29480-112.36662-112.23589 D55 -172.42516-172.38889-172.10363 D56 8.31018 8.32787 8.55780 D57 -52.15983 -52.07538 -51.79777 D58 128.57551 128.64138 128.86366 D59 -179.25218-179.26671-179.31775 D60 0.86758 0.86377 0.83276 D61 0.04713 0.05008 0.05166 D62 -179.83311-179.81944-179.79783 D63 179.31526 179.33018 179.38010 D64 -0.81086 -0.79271 -0.74936 D65 0.02684 0.02358 0.01983 D66 179.90072 179.90068 179.89037 D67 -0.07463 -0.07630 -0.07684 D68 -179.97799-179.97802-179.97137 D69 179.80709 179.79482 179.77447 D70 -0.09627 -0.10691 -0.12006 D71 0.02713 0.02769 0.02926 D72 -179.93213-179.93285-179.92821 D73 179.93040 179.92933 179.92370 D74 -0.02886 -0.03121 -0.03378 D75 0.04534 0.04447 0.04078 D76 -179.91893-179.92087-179.92012 D77 -179.99542-179.99501 179.99823 D78 0.04031 0.03965 0.03732 D79 -0.07323 -0.07094 -0.06606 D80 -179.94835-179.94926-179.93788 D81 179.89110 179.89446 179.89490 D82 0.01597 0.01614 0.02308 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109516 0.480781 -0.159288 2 6 0 0.532992 -0.089319 0.978648 3 6 0 1.678986 0.314645 1.867897 4 1 0 2.174219 1.202297 1.449923 5 6 0 2.720529 -0.820446 1.983350 6 1 0 3.139182 -1.069825 1.000651 7 1 0 3.547749 -0.540776 2.645166 8 1 0 2.268094 -1.736166 2.384732 9 14 0 1.023313 0.882306 3.587006 10 6 0 0.101583 -0.534810 4.442949 11 1 0 -0.268278 -0.227613 5.428352 12 1 0 -0.766714 -0.845544 3.850123 13 1 0 0.734989 -1.417942 4.586981 14 6 0 -0.148443 2.348789 3.342902 15 1 0 -0.576524 2.676421 4.297389 16 1 0 0.364571 3.210020 2.898503 17 1 0 -0.972642 2.075863 2.674312 18 6 0 2.495141 1.420774 4.655152 19 6 0 3.244058 2.566278 4.322455 20 6 0 4.338635 2.971436 5.086750 21 6 0 4.713588 2.235737 6.213162 22 6 0 3.988395 1.097284 6.565882 23 6 0 2.894841 0.698382 5.793886 24 1 0 2.344024 -0.191715 6.088740 25 1 0 4.273012 0.519753 7.442082 26 1 0 5.565222 2.549154 6.811693 27 1 0 4.897936 3.860579 4.805941 28 1 0 2.969386 3.158673 3.451085 29 6 0 0.663496 1.698397 -0.845534 30 1 0 0.922189 1.472716 -1.888956 31 1 0 -0.079518 2.507422 -0.876875 32 1 0 1.560012 2.090341 -0.356667 33 1 0 -0.743024 0.020830 -0.660841 34 1 0 0.004070 -0.988080 1.303911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341359 0.000000 3 C 2.569108 1.505741 0.000000 4 H 2.715353 2.141028 1.099038 0.000000 5 C 3.619597 2.515808 1.544854 2.162057 0.000000 6 H 3.595652 2.784619 2.191129 2.509091 1.096885 7 H 4.553020 3.474170 2.197309 2.520614 1.095678 8 H 4.005790 2.774843 2.195448 3.085003 1.097427 9 Si 3.876979 2.826305 1.925482 2.448285 2.889916 10 C 4.712968 3.519368 3.136983 4.033803 3.604177 11 H 5.645021 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 4.333379 3.328403 14 C 3.977603 3.463873 3.106907 3.208203 4.485914 15 H 5.015322 4.460313 4.070349 4.224653 5.334174 16 H 4.106566 3.820975 3.342608 3.066620 4.757384 17 H 3.427045 3.135319 3.283797 3.487833 4.744002 18 C 5.454689 4.432505 3.107800 3.228656 3.494624 19 C 5.853261 5.057976 3.680238 3.355061 4.149144 20 C 7.183991 6.381822 4.949069 4.587053 5.160207 21 C 8.055151 7.091079 5.637440 5.495893 5.586041 22 C 7.788048 6.675704 5.293104 5.429116 5.126868 23 C 6.576143 5.420823 4.127825 4.432069 4.105777 24 H 6.669568 5.422487 4.302812 4.846724 4.170286 25 H 8.667009 7.492310 6.151632 6.385669 5.831303 26 H 9.090516 8.143052 6.673603 6.485484 6.539066 27 H 7.681503 7.021581 5.618486 5.074244 5.883886 28 H 5.327734 4.753779 3.501443 2.909354 4.248478 29 C 1.503468 2.557460 3.210716 2.792404 4.310283 30 H 2.153166 3.288553 4.003475 3.576146 4.846378 31 H 2.158226 3.249800 3.928661 3.492373 5.205368 32 H 2.175679 2.754769 2.848848 2.104670 3.910903 33 H 1.090841 2.080450 3.513827 3.789657 4.437983 34 H 2.075963 1.092394 2.195567 3.086846 2.805153 6 7 8 9 10 6 H 0.000000 7 H 1.775176 0.000000 8 H 1.765923 1.770396 0.000000 9 Si 3.870006 3.047129 3.138683 0.000000 10 C 4.621976 3.886916 3.220758 1.894846 0.000000 11 H 5.650189 4.733524 4.239403 2.508123 1.096442 12 H 4.840023 4.489922 3.485777 2.501779 1.096329 13 H 4.331639 3.528695 2.702144 2.524722 1.096299 14 C 5.289757 4.743232 4.841961 1.892927 3.096410 15 H 6.221681 5.485419 5.587578 2.506586 3.285273 16 H 5.442185 4.925979 5.324670 2.515200 4.059339 17 H 5.440919 5.223178 5.011766 2.498285 3.331314 18 C 4.469145 2.999284 3.895206 1.896619 3.098138 19 C 4.926116 3.543911 4.818537 2.882422 4.416607 20 C 5.870833 4.349996 5.809437 4.195838 5.537224 21 C 6.369911 4.668918 6.034346 4.727219 5.663937 22 C 6.032356 4.271934 5.335718 4.208518 4.719945 23 C 5.114817 3.446191 4.235819 2.899442 3.338874 24 H 5.224175 3.664560 4.013822 3.025967 2.802657 25 H 6.730852 4.965998 5.889453 5.055057 5.244781 26 H 7.262981 5.565771 6.988062 5.814287 6.706201 27 H 6.471656 5.085653 6.640924 5.036726 6.515843 28 H 4.890158 3.830134 5.058494 2.997919 4.780157 29 C 4.147345 5.051514 4.980519 4.521381 5.768103 30 H 4.441779 5.613019 5.511152 5.508627 6.693024 31 H 5.165446 5.903673 5.844433 4.876830 6.130946 32 H 3.784539 4.459246 4.760126 4.159320 5.661690 33 H 4.361377 5.445716 4.629188 4.680416 5.202958 34 H 3.150805 3.815325 2.617940 3.122454 3.173093 11 12 13 14 15 11 H 0.000000 12 H 1.766659 0.000000 13 H 1.769557 1.767969 0.000000 14 C 3.316822 3.292916 4.064043 0.000000 15 H 3.131694 3.555343 4.309030 1.096195 0.000000 16 H 4.314853 4.316595 4.940263 1.096537 1.768410 17 H 3.658807 3.155877 4.333703 1.095813 1.775377 18 C 3.309305 4.052650 3.340822 3.093824 3.337629 19 C 4.622265 5.286769 4.715868 3.537780 3.822251 20 C 5.619097 6.493318 5.701111 4.854128 4.986874 21 C 5.612754 6.716544 5.641195 5.647169 5.643551 22 C 4.600933 5.810421 4.563667 5.391409 5.336498 23 C 3.316082 4.423676 3.255826 4.241785 4.266440 24 H 2.694721 3.887878 2.519505 4.495129 4.468193 25 H 5.023642 6.337590 4.942051 6.300628 6.169141 26 H 6.607101 7.770991 6.634632 6.687199 6.637692 27 H 6.617436 7.426267 6.726132 5.467351 5.624105 28 H 5.085172 5.491032 5.218064 3.223115 3.677264 29 C 6.628677 5.528683 6.263298 4.315698 5.379948 30 H 7.606005 6.415899 7.094273 5.411662 6.478110 31 H 6.875458 5.836020 6.776845 4.223320 5.200826 32 H 6.494766 5.632953 6.117873 4.083187 5.154465 33 H 6.112723 4.593470 5.638637 4.669355 5.627072 34 H 4.202796 2.664136 3.390807 3.913493 4.767239 16 17 18 19 20 16 H 0.000000 17 H 1.767686 0.000000 18 C 3.290372 4.047023 0.000000 19 C 3.276200 4.553838 1.408454 0.000000 20 C 4.542965 5.901828 2.447304 1.395134 0.000000 21 C 5.554290 6.699420 2.830736 2.417343 1.396655 22 C 5.571842 6.380739 2.446495 2.782974 2.413078 23 C 4.592802 5.156222 1.406529 2.403352 2.784126 24 H 5.066326 5.272619 2.162899 3.396521 3.871432 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 4.961143 6.495594 3.427653 2.155060 1.087311 28 H 2.663276 4.161182 2.166790 1.088881 2.141332 29 C 4.048725 3.899839 5.804270 5.841286 7.093607 30 H 5.123370 4.977708 6.730693 6.720757 7.910672 31 H 3.865790 3.687118 6.197822 6.171114 7.436411 32 H 3.644021 3.949858 5.142092 4.995668 6.174776 33 H 4.905775 3.924173 6.380074 6.870907 8.219741 34 H 4.505189 3.495670 4.820667 5.678255 6.983988 21 22 23 24 25 21 C 0.000000 22 C 1.395132 0.000000 23 C 2.418077 1.396768 0.000000 24 H 3.394531 2.143161 1.087479 0.000000 25 H 2.156143 1.087325 2.155880 2.461446 0.000000 26 H 1.087084 2.157483 3.404736 4.290821 2.487099 27 H 2.157398 3.400067 3.871423 4.958742 4.301266 28 H 3.394572 3.871649 3.398133 4.309687 4.958972 29 C 8.155805 8.145267 7.075367 7.381115 9.116051 30 H 8.977818 9.001492 7.969756 8.272580 9.960142 31 H 8.562493 8.598316 7.524525 7.853578 9.596895 32 H 7.288952 7.403032 6.445821 6.882276 8.405213 33 H 9.051649 8.704631 7.440204 7.425085 9.542899 34 H 7.528166 6.921843 5.600051 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 9.131475 7.385436 5.090232 0.000000 30 H 9.920573 8.144329 5.962340 1.098446 0.000000 31 H 9.538287 7.674664 5.333964 1.098897 1.760210 32 H 8.224208 6.397499 4.198409 1.093779 1.770929 33 H 10.100751 8.743558 6.366787 2.196962 2.527681 34 H 8.589185 7.728105 5.531637 3.503158 4.134351 31 32 33 34 31 H 0.000000 32 H 1.769924 0.000000 33 H 2.582645 3.111169 0.000000 34 H 4.120843 3.828204 2.331588 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0465961 0.3336301 0.3149324 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.11555 -10.18822 -10.18775 -10.18679 -10.18639 Alpha occ. eigenvalues -- -10.18592 -10.17748 -10.17680 -10.17647 -10.17232 Alpha occ. eigenvalues -- -10.17212 -10.17176 -10.16067 -10.15640 -5.26007 Alpha occ. eigenvalues -- -3.61902 -3.61879 -3.61853 -0.84362 -0.79447 Alpha occ. eigenvalues -- -0.74463 -0.73846 -0.73431 -0.69410 -0.67574 Alpha occ. eigenvalues -- -0.67311 -0.60734 -0.59555 -0.59126 -0.52481 Alpha occ. eigenvalues -- -0.51174 -0.47755 -0.45639 -0.43943 -0.43854 Alpha occ. eigenvalues -- -0.42342 -0.41569 -0.41380 -0.40756 -0.40297 Alpha occ. eigenvalues -- -0.39346 -0.38525 -0.38279 -0.37523 -0.37180 Alpha occ. eigenvalues -- -0.36223 -0.35721 -0.35371 -0.33709 -0.32017 Alpha occ. eigenvalues -- -0.29568 -0.28980 -0.28710 -0.24700 -0.24567 Alpha occ. eigenvalues -- -0.22128 Alpha virt. eigenvalues -- -0.00863 0.00311 0.03170 0.07388 0.08352 Alpha virt. eigenvalues -- 0.09861 0.10651 0.11285 0.12423 0.13440 Alpha virt. eigenvalues -- 0.13686 0.14087 0.14652 0.15408 0.15988 Alpha virt. eigenvalues -- 0.16250 0.16918 0.17743 0.17852 0.18349 Alpha virt. eigenvalues -- 0.18687 0.19089 0.19902 0.21317 0.21808 Alpha virt. eigenvalues -- 0.22669 0.22915 0.23964 0.24551 0.25027 Alpha virt. eigenvalues -- 0.30336 0.31078 0.31775 0.32484 0.33786 Alpha virt. eigenvalues -- 0.36792 0.39801 0.40104 0.43504 0.44715 Alpha virt. eigenvalues -- 0.46735 0.47796 0.51826 0.54099 0.54511 Alpha virt. eigenvalues -- 0.55466 0.55731 0.56264 0.56861 0.57103 Alpha virt. eigenvalues -- 0.58387 0.59461 0.60067 0.60676 0.61227 Alpha virt. eigenvalues -- 0.61854 0.62211 0.63729 0.64675 0.65698 Alpha virt. eigenvalues -- 0.66265 0.67882 0.69793 0.71760 0.73020 Alpha virt. eigenvalues -- 0.74564 0.75332 0.77446 0.78471 0.79369 Alpha virt. eigenvalues -- 0.80082 0.81703 0.82791 0.83302 0.84265 Alpha virt. eigenvalues -- 0.84644 0.85526 0.85731 0.86472 0.87621 Alpha virt. eigenvalues -- 0.88831 0.88930 0.90018 0.90225 0.91216 Alpha virt. eigenvalues -- 0.91544 0.92417 0.92835 0.93233 0.94071 Alpha virt. eigenvalues -- 0.94889 0.94997 0.95489 0.96295 0.97309 Alpha virt. eigenvalues -- 0.99431 1.00121 1.01153 1.02414 1.03113 Alpha virt. eigenvalues -- 1.04632 1.05355 1.07922 1.12377 1.13489 Alpha virt. eigenvalues -- 1.14867 1.16921 1.18605 1.22961 1.26195 Alpha virt. eigenvalues -- 1.26660 1.27808 1.30291 1.36986 1.39929 Alpha virt. eigenvalues -- 1.43680 1.44340 1.45569 1.48378 1.49058 Alpha virt. eigenvalues -- 1.49220 1.50761 1.52035 1.55693 1.57421 Alpha virt. eigenvalues -- 1.61603 1.64652 1.67912 1.73862 1.76201 Alpha virt. eigenvalues -- 1.76939 1.77974 1.81305 1.82606 1.83258 Alpha virt. eigenvalues -- 1.84104 1.85914 1.86886 1.90701 1.94850 Alpha virt. eigenvalues -- 1.95600 1.98709 1.99650 2.00507 2.04911 Alpha virt. eigenvalues -- 2.06786 2.08345 2.11265 2.13115 2.14343 Alpha virt. eigenvalues -- 2.14890 2.15661 2.16738 2.17074 2.17663 Alpha virt. eigenvalues -- 2.24294 2.26434 2.28485 2.29026 2.29912 Alpha virt. eigenvalues -- 2.29992 2.30031 2.30886 2.31419 2.33386 Alpha virt. eigenvalues -- 2.33519 2.35176 2.42206 2.51479 2.53298 Alpha virt. eigenvalues -- 2.55519 2.57957 2.58417 2.65132 2.66154 Alpha virt. eigenvalues -- 2.67741 2.69944 2.75784 2.77295 2.78403 Alpha virt. eigenvalues -- 2.83311 3.03076 3.04327 3.12787 3.39687 Alpha virt. eigenvalues -- 4.09813 4.12262 4.13167 4.19100 4.20226 Alpha virt. eigenvalues -- 4.24041 4.25111 4.31087 4.34224 4.37716 Alpha virt. eigenvalues -- 4.42670 4.56481 4.67323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845359 0.695595 -0.035351 -0.007006 -0.000681 0.001747 2 C 0.695595 4.849552 0.378242 -0.040644 -0.045433 -0.000413 3 C -0.035351 0.378242 5.167626 0.353397 0.359404 -0.033640 4 H -0.007006 -0.040644 0.353397 0.601652 -0.035951 -0.005959 5 C -0.000681 -0.045433 0.359404 -0.035951 5.098767 0.367642 6 H 0.001747 -0.000413 -0.033640 -0.005959 0.367642 0.586756 7 H -0.000101 0.004463 -0.033006 -0.001690 0.366933 -0.030962 8 H 0.000016 -0.004669 -0.038977 0.005273 0.375279 -0.033766 9 Si 0.001010 -0.010525 0.339405 -0.025534 -0.020359 0.004101 10 C 0.000079 -0.003333 -0.020596 0.001079 -0.002101 0.000025 11 H -0.000002 0.000019 0.001185 -0.000013 0.000013 0.000001 12 H 0.000065 0.000621 -0.001327 0.000015 -0.000020 -0.000005 13 H -0.000003 -0.000139 -0.001173 0.000014 0.000324 -0.000022 14 C -0.001410 -0.003747 -0.025540 -0.001103 0.000823 -0.000030 15 H 0.000016 0.000103 0.000990 -0.000001 -0.000011 0.000000 16 H 0.000098 -0.000264 -0.000777 0.000315 0.000008 -0.000001 17 H 0.001681 0.003107 -0.001926 0.000010 0.000040 -0.000001 18 C -0.000005 0.000819 -0.018922 -0.002008 -0.004291 0.000028 19 C -0.000001 0.000038 -0.000869 0.000830 -0.000712 -0.000005 20 C 0.000000 0.000001 -0.000005 0.000011 -0.000010 -0.000001 21 C 0.000000 0.000000 0.000006 -0.000001 0.000008 0.000000 22 C 0.000000 0.000000 -0.000052 0.000002 -0.000003 0.000000 23 C 0.000000 -0.000004 -0.001018 0.000040 -0.000423 -0.000001 24 H 0.000000 -0.000002 0.000106 -0.000002 -0.000051 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 0.000000 -0.000026 0.000003 0.000894 -0.000007 0.000001 29 C 0.378453 -0.037822 -0.019568 0.002732 0.000466 0.000121 30 H -0.030986 0.000505 0.000557 -0.000087 0.000024 -0.000035 31 H -0.031063 -0.000727 0.000522 -0.000342 -0.000018 0.000003 32 H -0.032464 -0.006325 0.003129 0.007874 -0.000137 -0.000076 33 H 0.358929 -0.031408 0.006177 0.000043 -0.000158 -0.000050 34 H -0.036478 0.356863 -0.065463 0.005918 -0.002642 -0.000379 7 8 9 10 11 12 1 C -0.000101 0.000016 0.001010 0.000079 -0.000002 0.000065 2 C 0.004463 -0.004669 -0.010525 -0.003333 0.000019 0.000621 3 C -0.033006 -0.038977 0.339405 -0.020596 0.001185 -0.001327 4 H -0.001690 0.005273 -0.025534 0.001079 -0.000013 0.000015 5 C 0.366933 0.375279 -0.020359 -0.002101 0.000013 -0.000020 6 H -0.030962 -0.033766 0.004101 0.000025 0.000001 -0.000005 7 H 0.560347 -0.030434 0.000923 -0.000214 -0.000008 0.000007 8 H -0.030434 0.582726 -0.004699 0.001173 -0.000015 0.000059 9 Si 0.000923 -0.004699 12.048428 0.393783 -0.021616 -0.018000 10 C -0.000214 0.001173 0.393783 5.270013 0.362602 0.360970 11 H -0.000008 -0.000015 -0.021616 0.362602 0.544261 -0.024548 12 H 0.000007 0.000059 -0.018000 0.360970 -0.024548 0.540132 13 H -0.000012 0.001809 -0.021952 0.361573 -0.025683 -0.024763 14 C 0.000043 0.000000 0.390591 -0.025576 -0.001207 -0.001116 15 H -0.000001 0.000000 -0.018504 -0.001007 0.000414 -0.000081 16 H -0.000001 0.000000 -0.020587 0.001238 -0.000005 -0.000004 17 H -0.000001 0.000000 -0.016320 -0.001080 -0.000107 0.000418 18 C 0.004128 -0.000255 0.376676 -0.028760 -0.000806 0.000969 19 C 0.000646 0.000015 -0.026453 0.000170 0.000029 0.000003 20 C -0.000001 0.000001 0.003508 -0.000033 -0.000001 0.000000 21 C -0.000023 0.000000 -0.000236 0.000001 0.000000 0.000000 22 C -0.000009 0.000003 0.005234 0.000126 -0.000029 -0.000001 23 C 0.001006 -0.000013 -0.026209 0.002057 -0.000275 0.000024 24 H -0.000051 -0.000015 -0.011836 0.003617 0.001023 -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 -0.005722 0.000062 0.000000 -0.000001 29 C -0.000010 -0.000006 0.000181 -0.000003 0.000000 0.000001 30 H -0.000001 0.000001 0.000026 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 -0.000110 0.000001 0.000000 0.000000 32 H 0.000019 0.000005 -0.000426 0.000002 0.000000 0.000000 33 H 0.000004 0.000002 -0.000096 0.000001 0.000000 -0.000004 34 H -0.000056 0.004646 -0.004222 0.000843 0.000005 0.001910 13 14 15 16 17 18 1 C -0.000003 -0.001410 0.000016 0.000098 0.001681 -0.000005 2 C -0.000139 -0.003747 0.000103 -0.000264 0.003107 0.000819 3 C -0.001173 -0.025540 0.000990 -0.000777 -0.001926 -0.018922 4 H 0.000014 -0.001103 -0.000001 0.000315 0.000010 -0.002008 5 C 0.000324 0.000823 -0.000011 0.000008 0.000040 -0.004291 6 H -0.000022 -0.000030 0.000000 -0.000001 -0.000001 0.000028 7 H -0.000012 0.000043 -0.000001 -0.000001 -0.000001 0.004128 8 H 0.001809 0.000000 0.000000 0.000000 0.000000 -0.000255 9 Si -0.021952 0.390591 -0.018504 -0.020587 -0.016320 0.376676 10 C 0.361573 -0.025576 -0.001007 0.001238 -0.001080 -0.028760 11 H -0.025683 -0.001207 0.000414 -0.000005 -0.000107 -0.000806 12 H -0.024763 -0.001116 -0.000081 -0.000004 0.000418 0.000969 13 H 0.547425 0.001206 -0.000004 -0.000019 -0.000008 -0.000753 14 C 0.001206 5.270302 0.361895 0.361260 0.357922 -0.024695 15 H -0.000004 0.361895 0.544500 -0.024865 -0.024840 -0.000991 16 H -0.000019 0.361260 -0.024865 0.550669 -0.024931 -0.001772 17 H -0.000008 0.357922 -0.024840 -0.024931 0.536161 0.001129 18 C -0.000753 -0.024695 -0.000991 -0.001772 0.001129 4.932930 19 C 0.000024 -0.000079 -0.000143 -0.000036 0.000004 0.494158 20 C -0.000001 0.000060 0.000001 -0.000012 0.000001 -0.024674 21 C 0.000000 0.000003 0.000000 0.000000 0.000000 -0.036401 22 C -0.000013 -0.000048 -0.000002 0.000001 0.000000 -0.026536 23 C -0.000732 -0.000590 -0.000015 0.000036 0.000005 0.498825 24 H 0.001972 0.000076 -0.000010 0.000000 -0.000002 -0.054006 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004345 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000632 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004379 28 H 0.000000 0.000881 -0.000038 0.001819 -0.000060 -0.057224 29 C 0.000000 0.000055 0.000001 0.000043 -0.000001 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 31 H 0.000000 0.000096 -0.000001 0.000031 -0.000041 0.000000 32 H 0.000000 0.000016 0.000000 0.000113 0.000005 0.000007 33 H 0.000000 -0.000009 0.000000 0.000002 0.000006 0.000000 34 H 0.000113 -0.000041 -0.000003 0.000002 -0.000037 -0.000023 19 20 21 22 23 24 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000038 0.000001 0.000000 0.000000 -0.000004 -0.000002 3 C -0.000869 -0.000005 0.000006 -0.000052 -0.001018 0.000106 4 H 0.000830 0.000011 -0.000001 0.000002 0.000040 -0.000002 5 C -0.000712 -0.000010 0.000008 -0.000003 -0.000423 -0.000051 6 H -0.000005 -0.000001 0.000000 0.000000 -0.000001 0.000002 7 H 0.000646 -0.000001 -0.000023 -0.000009 0.001006 -0.000051 8 H 0.000015 0.000001 0.000000 0.000003 -0.000013 -0.000015 9 Si -0.026453 0.003508 -0.000236 0.005234 -0.026209 -0.011836 10 C 0.000170 -0.000033 0.000001 0.000126 0.002057 0.003617 11 H 0.000029 -0.000001 0.000000 -0.000029 -0.000275 0.001023 12 H 0.000003 0.000000 0.000000 -0.000001 0.000024 -0.000052 13 H 0.000024 -0.000001 0.000000 -0.000013 -0.000732 0.001972 14 C -0.000079 0.000060 0.000003 -0.000048 -0.000590 0.000076 15 H -0.000143 0.000001 0.000000 -0.000002 -0.000015 -0.000010 16 H -0.000036 -0.000012 0.000000 0.000001 0.000036 0.000000 17 H 0.000004 0.000001 0.000000 0.000000 0.000005 -0.000002 18 C 0.494158 -0.024674 -0.036401 -0.026536 0.498825 -0.054006 19 C 4.950266 0.517647 -0.026717 -0.052210 -0.008363 0.006635 20 C 0.517647 4.891043 0.546549 -0.027481 -0.051872 0.000308 21 C -0.026717 0.546549 4.850685 0.548720 -0.027107 0.004974 22 C -0.052210 -0.027481 0.548720 4.895387 0.509894 -0.052177 23 C -0.008363 -0.051872 -0.027107 0.509894 4.956099 0.362430 24 H 0.006635 0.000308 0.004974 -0.052177 0.362430 0.616538 25 H 0.000770 0.004593 -0.044456 0.356294 -0.040792 -0.005370 26 H 0.004761 -0.043531 0.357648 -0.043305 0.004750 -0.000192 27 H -0.040821 0.355893 -0.044292 0.004591 0.000759 0.000019 28 H 0.359711 -0.050345 0.004894 0.000342 0.006702 -0.000155 29 C -0.000001 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 -0.000009 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 0.000000 0.378453 -0.030986 2 C 0.000000 0.000000 0.000000 -0.000026 -0.037822 0.000505 3 C 0.000000 0.000000 0.000000 0.000003 -0.019568 0.000557 4 H 0.000000 0.000000 0.000000 0.000894 0.002732 -0.000087 5 C 0.000000 0.000000 0.000000 -0.000007 0.000466 0.000024 6 H 0.000000 0.000000 0.000000 0.000001 0.000121 -0.000035 7 H -0.000001 0.000000 -0.000001 -0.000041 -0.000010 -0.000001 8 H 0.000000 0.000000 0.000000 0.000001 -0.000006 0.000001 9 Si -0.000240 0.000028 -0.000230 -0.005722 0.000181 0.000026 10 C 0.000000 0.000000 0.000000 0.000062 -0.000003 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 0.000001 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000881 0.000055 0.000000 15 H 0.000000 0.000000 0.000000 -0.000038 0.000001 0.000000 16 H 0.000000 0.000000 0.000000 0.001819 0.000043 0.000000 17 H 0.000000 0.000000 0.000000 -0.000060 -0.000001 0.000006 18 C 0.004345 0.000632 0.004379 -0.057224 0.000000 0.000000 19 C 0.000770 0.004761 -0.040821 0.359711 -0.000001 0.000000 20 C 0.004593 -0.043531 0.355893 -0.050345 0.000000 0.000000 21 C -0.044456 0.357648 -0.044292 0.004894 0.000000 0.000000 22 C 0.356294 -0.043305 0.004591 0.000342 0.000000 0.000000 23 C -0.040792 0.004750 0.000759 0.006702 0.000000 0.000000 24 H -0.005370 -0.000192 0.000019 -0.000155 0.000000 0.000000 25 H 0.603569 -0.005719 -0.000181 0.000020 0.000000 0.000000 26 H -0.005719 0.601639 -0.005684 -0.000193 0.000000 0.000000 27 H -0.000181 -0.005684 0.603772 -0.005524 0.000000 0.000000 28 H 0.000020 -0.000193 -0.005524 0.619891 0.000001 0.000000 29 C 0.000000 0.000000 0.000000 0.000001 5.113034 0.368071 30 H 0.000000 0.000000 0.000000 0.000000 0.368071 0.574848 31 H 0.000000 0.000000 0.000000 0.000000 0.368752 -0.036016 32 H 0.000000 0.000000 0.000000 0.000009 0.368530 -0.028308 33 H 0.000000 0.000000 0.000000 0.000000 -0.063118 -0.001445 34 H 0.000000 0.000000 0.000000 0.000000 0.006686 -0.000174 31 32 33 34 1 C -0.031063 -0.032464 0.358929 -0.036478 2 C -0.000727 -0.006325 -0.031408 0.356863 3 C 0.000522 0.003129 0.006177 -0.065463 4 H -0.000342 0.007874 0.000043 0.005918 5 C -0.000018 -0.000137 -0.000158 -0.002642 6 H 0.000003 -0.000076 -0.000050 -0.000379 7 H 0.000000 0.000019 0.000004 -0.000056 8 H 0.000000 0.000005 0.000002 0.004646 9 Si -0.000110 -0.000426 -0.000096 -0.004222 10 C 0.000001 0.000002 0.000001 0.000843 11 H 0.000000 0.000000 0.000000 0.000005 12 H 0.000000 0.000000 -0.000004 0.001910 13 H 0.000000 0.000000 0.000000 0.000113 14 C 0.000096 0.000016 -0.000009 -0.000041 15 H -0.000001 0.000000 0.000000 -0.000003 16 H 0.000031 0.000113 0.000002 0.000002 17 H -0.000041 0.000005 0.000006 -0.000037 18 C 0.000000 0.000007 0.000000 -0.000023 19 C 0.000000 -0.000009 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 0.000009 0.000000 0.000000 29 C 0.368752 0.368530 -0.063118 0.006686 30 H -0.036016 -0.028308 -0.001445 -0.000174 31 H 0.574750 -0.029579 -0.000481 -0.000157 32 H -0.029579 0.561521 0.004910 -0.000006 33 H -0.000481 0.004910 0.620516 -0.011369 34 H -0.000157 -0.000006 -0.011369 0.628083 Mulliken charges: 1 1 C -0.107499 2 C -0.104449 3 C -0.312538 4 H 0.140245 5 C -0.456725 6 H 0.144917 7 H 0.158106 8 H 0.141840 9 Si 0.689983 10 C -0.676713 11 H 0.164761 12 H 0.164727 13 H 0.160816 14 C -0.660039 15 H 0.162596 16 H 0.157640 17 H 0.168861 18 C -0.036901 19 C -0.179286 20 C -0.121649 21 C -0.134253 22 C -0.118727 23 C -0.185212 24 H 0.126223 25 H 0.127167 26 H 0.129167 27 H 0.127319 28 H 0.124108 29 C -0.486596 30 H 0.153014 31 H 0.154380 32 H 0.151192 33 H 0.117546 34 H 0.115979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010048 2 C 0.011530 3 C -0.172293 5 C -0.011861 9 Si 0.689983 10 C -0.186409 14 C -0.170943 18 C -0.036901 19 C -0.055177 20 C 0.005670 21 C -0.005087 22 C 0.008440 23 C -0.058989 29 C -0.028010 Electronic spatial extent (au): = 10181.5205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0632 Y= 0.1741 Z= 0.0988 Tot= 0.2099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.5666 YY= -91.5154 ZZ= -90.4773 XY= 3.2735 XZ= 3.0969 YZ= -2.5753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3802 YY= -0.3290 ZZ= 0.7092 XY= 3.2735 XZ= 3.0969 YZ= -2.5753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -511.4973 YYY= -284.7009 ZZZ= -906.2803 XYY= -160.0172 XXY= -76.9543 XXZ= -286.2555 XZZ= -143.7013 YZZ= -116.3465 YYZ= -311.6120 XYZ= 9.4895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3501.2153 YYYY= -1508.7815 ZZZZ= -8842.1325 XXXY= -612.6629 XXXZ= -2214.0593 YYYX= -677.3233 YYYZ= -1150.1305 ZZZX= -2094.9359 ZZZY= -1297.4243 XXYY= -765.9441 XXZZ= -1869.4175 YYZZ= -1814.5735 XXYZ= -274.2523 YYXZ= -738.5203 ZZXY= -211.5791 N-N= 9.726387155727D+02 E-N=-3.807690010509D+03 KE= 7.906653431932D+02 1\1\GINC-COMPUTE-0-3\Scan\RB3LYP\6-31G(d)\C13H20Si1\BESSELMAN\15-Sep-2 017\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivit y\\C13H20Si 72 steps\\0,1\C,0.1095157717,0.4807814522,-0.1592880178\C, 0.5329915924,-0.0893192955,0.9786479514\C,1.6789859712,0.3146453324,1. 8678971479\H,2.174219043,1.2022972011,1.4499229462\C,2.7205289608,-0.8 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H20Si1)]\\@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 1 days 9 hours 31 minutes 9.1 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 15 10:27:42 2017.